Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8416. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 14-Dec-2017 ****************************************** %chk=H:\Labs\Year 3\Computational\Exercises\2\TS_EXO_B3_PRODUCT.chk Default route: MaxDisk=10GB --------------------------------------------------------------------- # opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine --------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.24316 -1.80851 0. C -0.24355 -0.47196 0.00091 C -1.46207 0.16135 0.6601 C -1.52744 -0.36989 2.11805 C -1.52699 -1.91439 2.11697 C -1.46102 -2.44358 0.65843 H 0.51804 -2.4433 -0.40958 H 0.5175 0.16384 -0.40772 H -1.44515 1.26764 0.64548 H -0.65498 0.01063 2.68486 H -0.65436 -2.2952 2.6833 H -1.44365 -3.54978 0.64211 H -2.43157 0.0284 2.61588 H -2.43092 -2.31388 2.61415 C -4.56201 -1.1422 1.04339 C -2.67622 -0.36202 -0.13524 C -2.67605 -1.91941 -0.13662 H -5.60634 -1.14221 0.70023 H -2.7164 0.09531 -1.12889 H -2.71515 -2.37556 -1.13032 H -4.41924 -1.14311 2.13354 O -3.92491 0.01881 0.48361 O -3.92432 -2.30195 0.48161 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3366 estimate D2E/DX2 ! ! R2 R(1,6) 1.5232 estimate D2E/DX2 ! ! R3 R(1,7) 1.0724 estimate D2E/DX2 ! ! R4 R(2,3) 1.5233 estimate D2E/DX2 ! ! R5 R(2,8) 1.0726 estimate D2E/DX2 ! ! R6 R(3,4) 1.5531 estimate D2E/DX2 ! ! R7 R(3,9) 1.1065 estimate D2E/DX2 ! ! R8 R(3,16) 1.5429 estimate D2E/DX2 ! ! R9 R(4,5) 1.5445 estimate D2E/DX2 ! ! R10 R(4,10) 1.1078 estimate D2E/DX2 ! ! R11 R(4,13) 1.1063 estimate D2E/DX2 ! ! R12 R(5,6) 1.553 estimate D2E/DX2 ! ! R13 R(5,11) 1.1078 estimate D2E/DX2 ! ! R14 R(5,14) 1.1063 estimate D2E/DX2 ! ! R15 R(6,12) 1.1065 estimate D2E/DX2 ! ! R16 R(6,17) 1.5437 estimate D2E/DX2 ! ! R17 R(15,18) 1.0993 estimate D2E/DX2 ! ! R18 R(15,21) 1.0995 estimate D2E/DX2 ! ! R19 R(15,22) 1.4378 estimate D2E/DX2 ! ! R20 R(15,23) 1.4378 estimate D2E/DX2 ! ! R21 R(16,17) 1.5574 estimate D2E/DX2 ! ! R22 R(16,19) 1.0946 estimate D2E/DX2 ! ! R23 R(16,22) 1.4447 estimate D2E/DX2 ! ! R24 R(17,20) 1.0941 estimate D2E/DX2 ! ! R25 R(17,23) 1.4446 estimate D2E/DX2 ! ! A1 A(2,1,6) 114.6085 estimate D2E/DX2 ! ! A2 A(2,1,7) 126.3255 estimate D2E/DX2 ! ! A3 A(6,1,7) 119.0659 estimate D2E/DX2 ! ! A4 A(1,2,3) 114.5998 estimate D2E/DX2 ! ! A5 A(1,2,8) 126.3218 estimate D2E/DX2 ! ! A6 A(3,2,8) 119.0782 estimate D2E/DX2 ! ! A7 A(2,3,4) 107.3187 estimate D2E/DX2 ! ! A8 A(2,3,9) 113.4356 estimate D2E/DX2 ! ! A9 A(2,3,16) 105.3896 estimate D2E/DX2 ! ! A10 A(4,3,9) 110.7953 estimate D2E/DX2 ! ! A11 A(4,3,16) 109.557 estimate D2E/DX2 ! ! A12 A(9,3,16) 110.1428 estimate D2E/DX2 ! ! A13 A(3,4,5) 109.9613 estimate D2E/DX2 ! ! A14 A(3,4,10) 109.2484 estimate D2E/DX2 ! ! A15 A(3,4,13) 109.4917 estimate D2E/DX2 ! ! A16 A(5,4,10) 110.0974 estimate D2E/DX2 ! ! A17 A(5,4,13) 111.1355 estimate D2E/DX2 ! ! A18 A(10,4,13) 106.8413 estimate D2E/DX2 ! ! A19 A(4,5,6) 109.9639 estimate D2E/DX2 ! ! A20 A(4,5,11) 110.098 estimate D2E/DX2 ! ! A21 A(4,5,14) 111.1344 estimate D2E/DX2 ! ! A22 A(6,5,11) 109.2404 estimate D2E/DX2 ! ! A23 A(6,5,14) 109.4959 estimate D2E/DX2 ! ! A24 A(11,5,14) 106.8429 estimate D2E/DX2 ! ! A25 A(1,6,5) 107.3303 estimate D2E/DX2 ! ! A26 A(1,6,12) 113.4485 estimate D2E/DX2 ! ! A27 A(1,6,17) 105.3737 estimate D2E/DX2 ! ! A28 A(5,6,12) 110.8052 estimate D2E/DX2 ! ! A29 A(5,6,17) 109.5456 estimate D2E/DX2 ! ! A30 A(12,6,17) 110.1343 estimate D2E/DX2 ! ! A31 A(18,15,21) 115.6511 estimate D2E/DX2 ! ! A32 A(18,15,22) 107.4237 estimate D2E/DX2 ! ! A33 A(18,15,23) 107.42 estimate D2E/DX2 ! ! A34 A(21,15,22) 109.2185 estimate D2E/DX2 ! ! A35 A(21,15,23) 109.2176 estimate D2E/DX2 ! ! A36 A(22,15,23) 107.6195 estimate D2E/DX2 ! ! A37 A(3,16,17) 109.8512 estimate D2E/DX2 ! ! A38 A(3,16,19) 110.7998 estimate D2E/DX2 ! ! A39 A(3,16,22) 111.7106 estimate D2E/DX2 ! ! A40 A(17,16,19) 114.6462 estimate D2E/DX2 ! ! A41 A(17,16,22) 105.3119 estimate D2E/DX2 ! ! A42 A(19,16,22) 104.2989 estimate D2E/DX2 ! ! A43 A(6,17,16) 109.8263 estimate D2E/DX2 ! ! A44 A(6,17,20) 110.7516 estimate D2E/DX2 ! ! A45 A(6,17,23) 111.7033 estimate D2E/DX2 ! ! A46 A(16,17,20) 114.6909 estimate D2E/DX2 ! ! A47 A(16,17,23) 105.3279 estimate D2E/DX2 ! ! A48 A(20,17,23) 104.3246 estimate D2E/DX2 ! ! A49 A(15,22,16) 109.6882 estimate D2E/DX2 ! ! A50 A(15,23,17) 109.6863 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.0097 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 179.8425 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -179.8641 estimate D2E/DX2 ! ! D4 D(7,1,2,8) -0.0118 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -57.5682 estimate D2E/DX2 ! ! D6 D(2,1,6,12) 179.6853 estimate D2E/DX2 ! ! D7 D(2,1,6,17) 59.1287 estimate D2E/DX2 ! ! D8 D(7,1,6,5) 122.2976 estimate D2E/DX2 ! ! D9 D(7,1,6,12) -0.449 estimate D2E/DX2 ! ! D10 D(7,1,6,17) -121.0055 estimate D2E/DX2 ! ! D11 D(1,2,3,4) 57.583 estimate D2E/DX2 ! ! D12 D(1,2,3,9) -179.6997 estimate D2E/DX2 ! ! D13 D(1,2,3,16) -59.1293 estimate D2E/DX2 ! ! D14 D(8,2,3,4) -122.2808 estimate D2E/DX2 ! ! D15 D(8,2,3,9) 0.4366 estimate D2E/DX2 ! ! D16 D(8,2,3,16) 121.0069 estimate D2E/DX2 ! ! D17 D(2,3,4,5) -54.7471 estimate D2E/DX2 ! ! D18 D(2,3,4,10) 66.187 estimate D2E/DX2 ! ! D19 D(2,3,4,13) -177.1251 estimate D2E/DX2 ! ! D20 D(9,3,4,5) -179.084 estimate D2E/DX2 ! ! D21 D(9,3,4,10) -58.1498 estimate D2E/DX2 ! ! D22 D(9,3,4,13) 58.5381 estimate D2E/DX2 ! ! D23 D(16,3,4,5) 59.1926 estimate D2E/DX2 ! ! D24 D(16,3,4,10) -179.8733 estimate D2E/DX2 ! ! D25 D(16,3,4,13) -63.1854 estimate D2E/DX2 ! ! D26 D(2,3,16,17) 56.0583 estimate D2E/DX2 ! ! D27 D(2,3,16,19) -71.6333 estimate D2E/DX2 ! ! D28 D(2,3,16,22) 172.5421 estimate D2E/DX2 ! ! D29 D(4,3,16,17) -59.1202 estimate D2E/DX2 ! ! D30 D(4,3,16,19) 173.1882 estimate D2E/DX2 ! ! D31 D(4,3,16,22) 57.3635 estimate D2E/DX2 ! ! D32 D(9,3,16,17) 178.7654 estimate D2E/DX2 ! ! D33 D(9,3,16,19) 51.0737 estimate D2E/DX2 ! ! D34 D(9,3,16,22) -64.7509 estimate D2E/DX2 ! ! D35 D(3,4,5,6) 0.0116 estimate D2E/DX2 ! ! D36 D(3,4,5,11) 120.4263 estimate D2E/DX2 ! ! D37 D(3,4,5,14) -121.3946 estimate D2E/DX2 ! ! D38 D(10,4,5,6) -120.4109 estimate D2E/DX2 ! ! D39 D(10,4,5,11) 0.0038 estimate D2E/DX2 ! ! D40 D(10,4,5,14) 118.1829 estimate D2E/DX2 ! ! D41 D(13,4,5,6) 121.4115 estimate D2E/DX2 ! ! D42 D(13,4,5,11) -118.1738 estimate D2E/DX2 ! ! D43 D(13,4,5,14) 0.0053 estimate D2E/DX2 ! ! D44 D(4,5,6,1) 54.7289 estimate D2E/DX2 ! ! D45 D(4,5,6,12) 179.0959 estimate D2E/DX2 ! ! D46 D(4,5,6,17) -59.1926 estimate D2E/DX2 ! ! D47 D(11,5,6,1) -66.2026 estimate D2E/DX2 ! ! D48 D(11,5,6,12) 58.1644 estimate D2E/DX2 ! ! D49 D(11,5,6,17) 179.876 estimate D2E/DX2 ! ! D50 D(14,5,6,1) 177.1099 estimate D2E/DX2 ! ! D51 D(14,5,6,12) -58.5231 estimate D2E/DX2 ! ! D52 D(14,5,6,17) 63.1885 estimate D2E/DX2 ! ! D53 D(1,6,17,16) -56.0635 estimate D2E/DX2 ! ! D54 D(1,6,17,20) 71.6314 estimate D2E/DX2 ! ! D55 D(1,6,17,23) -172.5468 estimate D2E/DX2 ! ! D56 D(5,6,17,16) 59.1149 estimate D2E/DX2 ! ! D57 D(5,6,17,20) -173.1902 estimate D2E/DX2 ! ! D58 D(5,6,17,23) -57.3685 estimate D2E/DX2 ! ! D59 D(12,6,17,16) -178.7714 estimate D2E/DX2 ! ! D60 D(12,6,17,20) -51.0765 estimate D2E/DX2 ! ! D61 D(12,6,17,23) 64.7452 estimate D2E/DX2 ! ! D62 D(18,15,22,16) -130.76 estimate D2E/DX2 ! ! D63 D(21,15,22,16) 103.0909 estimate D2E/DX2 ! ! D64 D(23,15,22,16) -15.3631 estimate D2E/DX2 ! ! D65 D(18,15,23,17) 130.7563 estimate D2E/DX2 ! ! D66 D(21,15,23,17) -103.0976 estimate D2E/DX2 ! ! D67 D(22,15,23,17) 15.3569 estimate D2E/DX2 ! ! D68 D(3,16,17,6) 0.0042 estimate D2E/DX2 ! ! D69 D(3,16,17,20) -125.4676 estimate D2E/DX2 ! ! D70 D(3,16,17,23) 120.4299 estimate D2E/DX2 ! ! D71 D(19,16,17,6) 125.527 estimate D2E/DX2 ! ! D72 D(19,16,17,20) 0.0551 estimate D2E/DX2 ! ! D73 D(19,16,17,23) -114.0473 estimate D2E/DX2 ! ! D74 D(22,16,17,6) -120.4342 estimate D2E/DX2 ! ! D75 D(22,16,17,20) 114.094 estimate D2E/DX2 ! ! D76 D(22,16,17,23) -0.0085 estimate D2E/DX2 ! ! D77 D(3,16,22,15) -109.8676 estimate D2E/DX2 ! ! D78 D(17,16,22,15) 9.3399 estimate D2E/DX2 ! ! D79 D(19,16,22,15) 130.4021 estimate D2E/DX2 ! ! D80 D(6,17,23,15) 109.8576 estimate D2E/DX2 ! ! D81 D(16,17,23,15) -9.3256 estimate D2E/DX2 ! ! D82 D(20,17,23,15) -130.458 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.243161 -1.808511 0.000000 2 6 0 -0.243546 -0.471958 0.000910 3 6 0 -1.462070 0.161353 0.660097 4 6 0 -1.527438 -0.369893 2.118050 5 6 0 -1.526985 -1.914387 2.116968 6 6 0 -1.461016 -2.443576 0.658426 7 1 0 0.518039 -2.443299 -0.409583 8 1 0 0.517496 0.163844 -0.407717 9 1 0 -1.445149 1.267638 0.645479 10 1 0 -0.654982 0.010631 2.684863 11 1 0 -0.654355 -2.295199 2.683297 12 1 0 -1.443653 -3.549781 0.642114 13 1 0 -2.431567 0.028399 2.615875 14 1 0 -2.430921 -2.313882 2.614147 15 6 0 -4.562008 -1.142199 1.043391 16 6 0 -2.676217 -0.362020 -0.135239 17 6 0 -2.676050 -1.919410 -0.136618 18 1 0 -5.606338 -1.142209 0.700234 19 1 0 -2.716403 0.095313 -1.128892 20 1 0 -2.715150 -2.375565 -1.130324 21 1 0 -4.419240 -1.143106 2.133537 22 8 0 -3.924910 0.018813 0.483605 23 8 0 -3.924322 -2.301947 0.481612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336553 0.000000 3 C 2.408699 1.523290 0.000000 4 C 2.864459 2.478120 1.553101 0.000000 5 C 2.478098 2.864528 2.536806 1.544494 0.000000 6 C 1.523156 2.408700 2.604930 2.536745 1.552977 7 H 1.072446 2.152836 3.442275 3.856412 3.293225 8 H 2.152909 1.072569 2.249203 3.293346 3.856550 9 H 3.365132 2.210320 1.106511 2.203802 3.506745 10 H 3.269153 2.757857 2.184899 1.107815 2.188284 11 H 2.757903 3.269277 3.283350 2.188283 1.107804 12 H 2.210320 3.365174 3.711223 3.506721 2.203781 13 H 3.873779 3.446133 2.186931 1.106307 2.200362 14 H 3.446079 3.873797 3.299056 2.200338 1.106293 15 C 4.492780 4.492784 3.384638 3.310584 3.310620 16 C 2.833794 2.438957 1.542930 2.529242 2.966987 17 C 2.439244 2.833921 2.537337 2.967127 2.529630 18 H 5.449583 5.449571 4.344634 4.386810 4.386857 19 H 3.319016 2.777278 2.185908 3.488938 3.998652 20 H 2.776673 3.318469 3.348398 3.998164 3.488456 21 H 4.736494 4.736555 3.552111 2.993429 2.993374 22 O 4.138631 3.745169 2.473267 2.927520 3.486428 23 O 3.745180 4.138604 3.487462 3.486519 2.927767 6 7 8 9 10 6 C 0.000000 7 H 2.248845 0.000000 8 H 3.442355 2.607144 0.000000 9 H 3.711271 4.328778 2.485872 0.000000 10 H 3.283180 4.119872 3.310926 2.522601 0.000000 11 H 2.184679 3.310944 4.120012 4.179936 2.305831 12 H 1.106462 2.485680 4.328887 4.817420 4.179875 13 H 3.299127 4.895188 4.225805 2.528081 1.778013 14 H 2.186866 4.225643 4.895299 4.204127 2.926144 15 C 3.384957 5.441587 5.441767 3.959856 4.391845 16 C 2.537616 3.822337 3.248166 2.186512 3.489590 17 C 1.543746 3.248257 3.822588 3.504863 3.971213 18 H 4.344997 6.358657 6.358826 4.808935 5.457446 19 H 3.349098 4.174155 3.314045 2.477665 4.336053 20 H 2.185659 3.313241 4.173818 4.247271 4.949129 21 H 3.552220 5.703918 5.704161 4.107459 3.975514 22 O 3.487792 5.157478 4.533262 2.781184 3.941831 23 O 2.473701 4.533076 5.157594 4.349148 4.570658 11 12 13 14 15 11 H 0.000000 12 H 2.522577 0.000000 13 H 2.926113 4.204174 0.000000 14 H 1.778009 2.528054 2.342282 0.000000 15 C 4.391862 3.960002 2.895131 2.895107 0.000000 16 C 3.971052 3.505041 2.789428 3.380689 2.356704 17 C 3.490041 2.187084 3.380821 2.789696 2.356547 18 H 5.457477 4.809130 3.888338 3.888336 1.099264 19 H 4.949684 4.247713 3.756180 4.460500 3.107492 20 H 4.335555 2.477302 4.460210 3.755749 3.107590 21 H 3.975414 4.107377 2.357099 2.356929 1.099455 22 O 4.570539 4.349325 2.603217 3.494664 1.437777 23 O 3.942099 2.781469 3.494840 2.603477 1.437795 16 17 18 19 20 16 C 0.000000 17 C 1.557391 0.000000 18 H 3.145206 3.144988 0.000000 19 H 1.094584 2.246185 3.637154 0.000000 20 H 2.246347 1.094101 3.637455 2.470879 0.000000 21 H 2.965732 2.965630 1.861064 3.882883 3.882740 22 O 1.444727 2.387684 2.054775 2.016553 3.130708 23 O 2.387800 1.444550 2.054742 3.130439 2.016396 21 22 23 21 H 0.000000 22 O 2.077665 0.000000 23 O 2.077670 2.320761 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 -2.016917 0.668190 -0.670151 2 6 0 -2.016852 -0.668363 -0.670180 3 6 0 -0.789299 -1.302428 -0.028707 4 6 0 -0.703219 -0.772221 1.428548 5 6 0 -0.703302 0.772274 1.428551 6 6 0 -0.789728 1.302502 -0.028544 7 1 0 -2.783666 1.303448 -1.068502 8 1 0 -2.783746 -1.303696 -1.068464 9 1 0 -0.806701 -2.408698 -0.043857 10 1 0 -1.567679 -1.152934 2.007358 11 1 0 -1.567753 1.152897 2.007411 12 1 0 -0.807044 2.408722 -0.043837 13 1 0 0.207750 -1.171078 1.913278 14 1 0 0.207664 1.171203 1.913195 15 6 0 2.316067 0.000113 0.311686 16 6 0 0.413627 -0.778788 -0.840743 17 6 0 0.413828 0.778603 -0.841032 18 1 0 3.355447 0.000114 -0.046183 19 1 0 0.439664 -1.235433 -1.835183 20 1 0 0.439007 1.235446 -1.834872 21 1 0 2.188706 0.000289 1.403740 22 8 0 1.670839 -1.160354 -0.239858 23 8 0 1.670801 1.160407 -0.240223 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9954640 1.1836547 1.0805063 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 675.1982463084 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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= 225 RedAO= T EigKep= 6.70D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 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. Keep R1 ints in memory in canonical form, NReq=329173426. 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) = -500.596770833 A.U. after 13 cycles NFock= 13 Conv=0.30D-08 -V/T= 2.0095 ********************************************************************** 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14747 -19.14745 -10.27783 -10.23935 -10.23917 Alpha occ. eigenvalues -- -10.19363 -10.19360 -10.18537 -10.18451 -10.18447 Alpha occ. eigenvalues -- -10.18427 -1.06604 -0.98015 -0.86248 -0.74934 Alpha occ. eigenvalues -- -0.74872 -0.74106 -0.63830 -0.61514 -0.59058 Alpha occ. eigenvalues -- -0.58602 -0.52571 -0.50599 -0.49490 -0.47888 Alpha occ. eigenvalues -- -0.44828 -0.43328 -0.42912 -0.40740 -0.40268 Alpha occ. eigenvalues -- -0.39566 -0.38428 -0.37195 -0.35355 -0.32811 Alpha occ. eigenvalues -- -0.32130 -0.30189 -0.30169 -0.26097 -0.25986 Alpha occ. eigenvalues -- -0.23739 Alpha virt. eigenvalues -- 0.01142 0.07718 0.09689 0.11027 0.12288 Alpha virt. eigenvalues -- 0.13070 0.13913 0.14179 0.15509 0.17129 Alpha virt. eigenvalues -- 0.17133 0.17259 0.19800 0.20165 0.20882 Alpha virt. eigenvalues -- 0.20991 0.22313 0.22526 0.23945 0.24132 Alpha virt. eigenvalues -- 0.25215 0.27968 0.31555 0.34352 0.39247 Alpha virt. eigenvalues -- 0.42244 0.48000 0.49553 0.50730 0.53013 Alpha virt. eigenvalues -- 0.54531 0.55124 0.56070 0.59177 0.59708 Alpha virt. eigenvalues -- 0.60223 0.61865 0.63645 0.63747 0.65601 Alpha virt. eigenvalues -- 0.67146 0.67501 0.70427 0.70788 0.76179 Alpha virt. eigenvalues -- 0.78288 0.79481 0.79518 0.81417 0.81581 Alpha virt. eigenvalues -- 0.82450 0.83045 0.83548 0.84480 0.84489 Alpha virt. eigenvalues -- 0.86803 0.88007 0.89664 0.90086 0.91359 Alpha virt. eigenvalues -- 0.91531 0.92352 0.94513 1.00854 1.02794 Alpha virt. eigenvalues -- 1.06566 1.08211 1.08954 1.14082 1.14102 Alpha virt. eigenvalues -- 1.18374 1.21421 1.23581 1.28842 1.29532 Alpha virt. eigenvalues -- 1.34699 1.37668 1.42995 1.44019 1.50342 Alpha virt. eigenvalues -- 1.52085 1.53744 1.57064 1.57418 1.62498 Alpha virt. eigenvalues -- 1.65765 1.66532 1.69668 1.70545 1.71138 Alpha virt. eigenvalues -- 1.73731 1.77175 1.78784 1.79816 1.83887 Alpha virt. eigenvalues -- 1.86768 1.88284 1.89443 1.92886 1.93624 Alpha virt. eigenvalues -- 1.94577 1.94833 1.95790 1.96775 1.98200 Alpha virt. eigenvalues -- 1.99550 1.99838 2.00733 2.02840 2.03262 Alpha virt. eigenvalues -- 2.08503 2.10758 2.12076 2.12330 2.14795 Alpha virt. eigenvalues -- 2.20824 2.22857 2.24875 2.27868 2.29111 Alpha virt. eigenvalues -- 2.29616 2.32678 2.34902 2.35692 2.38407 Alpha virt. eigenvalues -- 2.40193 2.40876 2.44798 2.45164 2.47698 Alpha virt. eigenvalues -- 2.48927 2.49192 2.52002 2.54043 2.55715 Alpha virt. eigenvalues -- 2.56367 2.58910 2.59584 2.59828 2.63187 Alpha virt. eigenvalues -- 2.63690 2.68856 2.69894 2.71004 2.75001 Alpha virt. eigenvalues -- 2.75277 2.76567 2.76879 2.80569 2.81608 Alpha virt. eigenvalues -- 2.82344 2.83444 2.86998 2.89894 2.91346 Alpha virt. eigenvalues -- 2.94098 2.96364 2.99061 3.00962 3.14873 Alpha virt. eigenvalues -- 3.18840 3.23457 3.28792 3.29093 3.32667 Alpha virt. eigenvalues -- 3.35483 3.39052 3.39108 3.41191 3.43461 Alpha virt. eigenvalues -- 3.45829 3.54424 3.71487 4.05115 4.26161 Alpha virt. eigenvalues -- 4.31811 4.39854 4.41957 4.57983 4.64976 Alpha virt. eigenvalues -- 4.68975 4.76204 4.85070 5.19594 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.936233 0.646306 -0.052343 -0.032593 -0.028859 0.341536 2 C 0.646306 4.936418 0.341489 -0.028861 -0.032600 -0.052365 3 C -0.052343 0.341489 5.038520 0.344619 -0.041498 0.007890 4 C -0.032593 -0.028861 0.344619 4.979775 0.358157 -0.041509 5 C -0.028859 -0.032600 -0.041498 0.358157 4.979656 0.344638 6 C 0.341536 -0.052365 0.007890 -0.041509 0.344638 5.038689 7 H 0.379423 -0.046879 0.005265 -0.000118 0.003376 -0.042771 8 H -0.046864 0.379417 -0.042752 0.003375 -0.000118 0.005263 9 H 0.006730 -0.033013 0.379684 -0.039143 0.005145 -0.000137 10 H 0.002036 -0.005034 -0.030050 0.376031 -0.031868 0.001687 11 H -0.005040 0.002037 0.001689 -0.031872 0.376040 -0.030072 12 H -0.033013 0.006732 -0.000138 0.005146 -0.039146 0.379667 13 H 0.001001 0.004899 -0.031986 0.369797 -0.033416 0.001372 14 H 0.004901 0.001001 0.001368 -0.033420 0.369807 -0.031989 15 C -0.000116 -0.000116 0.000827 0.000923 0.000918 0.000830 16 C -0.017474 -0.037307 0.343311 -0.026351 -0.023841 -0.047688 17 C -0.037331 -0.017484 -0.047677 -0.023854 -0.026343 0.343299 18 H 0.000016 0.000016 -0.000394 0.000112 0.000112 -0.000394 19 H 0.001249 0.001688 -0.059406 0.005813 0.000080 0.003048 20 H 0.001698 0.001256 0.003043 0.000082 0.005813 -0.059430 21 H -0.000098 -0.000098 0.002276 -0.000869 -0.000867 0.002275 22 O 0.000900 0.002696 -0.046958 -0.002616 0.001005 -0.000983 23 O 0.002693 0.000900 -0.000982 0.001007 -0.002604 -0.046961 7 8 9 10 11 12 1 C 0.379423 -0.046864 0.006730 0.002036 -0.005040 -0.033013 2 C -0.046879 0.379417 -0.033013 -0.005034 0.002037 0.006732 3 C 0.005265 -0.042752 0.379684 -0.030050 0.001689 -0.000138 4 C -0.000118 0.003375 -0.039143 0.376031 -0.031872 0.005146 5 C 0.003376 -0.000118 0.005145 -0.031868 0.376040 -0.039146 6 C -0.042771 0.005263 -0.000137 0.001687 -0.030072 0.379667 7 H 0.626006 -0.006648 -0.000118 -0.000011 0.000606 -0.006770 8 H -0.006648 0.625961 -0.006765 0.000606 -0.000011 -0.000118 9 H -0.000118 -0.006765 0.641929 -0.002733 -0.000156 0.000000 10 H -0.000011 0.000606 -0.002733 0.632161 -0.013397 -0.000156 11 H 0.000606 -0.000011 -0.000156 -0.013397 0.632194 -0.002731 12 H -0.006770 -0.000118 0.000000 -0.000156 -0.002731 0.641935 13 H 0.000022 -0.000212 -0.001556 -0.035655 0.004530 -0.000140 14 H -0.000213 0.000022 -0.000140 0.004530 -0.035659 -0.001555 15 C 0.000001 0.000001 -0.000354 0.000006 0.000006 -0.000353 16 C 0.000036 0.002312 -0.036266 0.004378 0.000237 0.005412 17 C 0.002311 0.000036 0.005417 0.000237 0.004376 -0.036226 18 H 0.000000 0.000000 -0.000002 -0.000001 -0.000001 -0.000002 19 H 0.000005 0.000357 -0.005968 -0.000154 0.000010 -0.000142 20 H 0.000357 0.000005 -0.000142 0.000010 -0.000155 -0.005958 21 H 0.000000 0.000000 0.000078 -0.000011 -0.000011 0.000078 22 O 0.000004 -0.000065 0.000793 0.000182 -0.000015 -0.000074 23 O -0.000065 0.000004 -0.000074 -0.000015 0.000181 0.000798 13 14 15 16 17 18 1 C 0.001001 0.004901 -0.000116 -0.017474 -0.037331 0.000016 2 C 0.004899 0.001001 -0.000116 -0.037307 -0.017484 0.000016 3 C -0.031986 0.001368 0.000827 0.343311 -0.047677 -0.000394 4 C 0.369797 -0.033420 0.000923 -0.026351 -0.023854 0.000112 5 C -0.033416 0.369807 0.000918 -0.023841 -0.026343 0.000112 6 C 0.001372 -0.031989 0.000830 -0.047688 0.343299 -0.000394 7 H 0.000022 -0.000213 0.000001 0.000036 0.002311 0.000000 8 H -0.000212 0.000022 0.000001 0.002312 0.000036 0.000000 9 H -0.001556 -0.000140 -0.000354 -0.036266 0.005417 -0.000002 10 H -0.035655 0.004530 0.000006 0.004378 0.000237 -0.000001 11 H 0.004530 -0.035659 0.000006 0.000237 0.004376 -0.000001 12 H -0.000140 -0.001555 -0.000353 0.005412 -0.036226 -0.000002 13 H 0.626610 -0.011889 -0.001011 -0.010455 0.002714 0.000122 14 H -0.011889 0.626627 -0.001011 0.002717 -0.010458 0.000122 15 C -0.001011 -0.001011 4.534589 -0.051147 -0.051153 0.380632 16 C -0.010455 0.002717 -0.051147 4.849568 0.326003 0.002260 17 C 0.002714 -0.010458 -0.051153 0.326003 4.849542 0.002261 18 H 0.000122 0.000122 0.380632 0.002260 0.002261 0.643678 19 H 0.000253 -0.000032 0.005504 0.386299 -0.034506 0.000260 20 H -0.000032 0.000254 0.005501 -0.034473 0.386315 0.000260 21 H -0.000441 -0.000443 0.360444 0.002698 0.002697 -0.065004 22 O 0.010232 -0.000414 0.253627 0.211526 -0.029530 -0.035146 23 O -0.000414 0.010231 0.253614 -0.029534 0.211566 -0.035148 19 20 21 22 23 1 C 0.001249 0.001698 -0.000098 0.000900 0.002693 2 C 0.001688 0.001256 -0.000098 0.002696 0.000900 3 C -0.059406 0.003043 0.002276 -0.046958 -0.000982 4 C 0.005813 0.000082 -0.000869 -0.002616 0.001007 5 C 0.000080 0.005813 -0.000867 0.001005 -0.002604 6 C 0.003048 -0.059430 0.002275 -0.000983 -0.046961 7 H 0.000005 0.000357 0.000000 0.000004 -0.000065 8 H 0.000357 0.000005 0.000000 -0.000065 0.000004 9 H -0.005968 -0.000142 0.000078 0.000793 -0.000074 10 H -0.000154 0.000010 -0.000011 0.000182 -0.000015 11 H 0.000010 -0.000155 -0.000011 -0.000015 0.000181 12 H -0.000142 -0.005958 0.000078 -0.000074 0.000798 13 H 0.000253 -0.000032 -0.000441 0.010232 -0.000414 14 H -0.000032 0.000254 -0.000443 -0.000414 0.010231 15 C 0.005504 0.005501 0.360444 0.253627 0.253614 16 C 0.386299 -0.034473 0.002698 0.211526 -0.029534 17 C -0.034506 0.386315 0.002697 -0.029530 0.211566 18 H 0.000260 0.000260 -0.065004 -0.035146 -0.035148 19 H 0.641656 -0.005999 -0.000569 -0.043667 0.002490 20 H -0.005999 0.641559 -0.000569 0.002490 -0.043639 21 H -0.000569 -0.000569 0.712464 -0.051559 -0.051558 22 O -0.043667 0.002490 -0.051559 8.308821 -0.044775 23 O 0.002490 -0.043639 -0.051558 -0.044775 8.308698 Mulliken charges: 1 1 C -0.070989 2 C -0.071096 3 C -0.115795 4 C -0.183630 5 C -0.183587 6 C -0.115894 7 H 0.086183 8 H 0.086198 9 H 0.086788 10 H 0.097222 11 H 0.097213 12 H 0.086755 13 H 0.105654 14 H 0.105643 15 C 0.307839 16 C 0.177780 17 C 0.177786 18 H 0.106241 19 H 0.101731 20 H 0.101755 21 H 0.089090 22 O -0.536474 23 O -0.536412 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015194 2 C 0.015102 3 C -0.029007 4 C 0.019246 5 C 0.019269 6 C -0.029139 15 C 0.503170 16 C 0.279511 17 C 0.279541 22 O -0.536474 23 O -0.536412 Electronic spatial extent (au): = 1325.8328 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3393 Y= 0.0002 Z= 0.0283 Tot= 1.3396 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.4773 YY= -66.7410 ZZ= -63.3003 XY= 0.0010 XZ= 1.9725 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3623 YY= -1.9015 ZZ= 1.5392 XY= 0.0010 XZ= 1.9725 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 19.7242 YYY= 0.0019 ZZZ= -2.6870 XYY= -9.4068 XXY= 0.0015 XXZ= 1.2760 XZZ= 6.4559 YZZ= 0.0017 YYZ= -2.9393 XYZ= 0.0024 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -849.2465 YYYY= -451.3114 ZZZZ= -383.9199 XXXY= 0.0098 XXXZ= 14.4812 YYYX= 0.0018 YYYZ= -0.0062 ZZZX= -7.3328 ZZZY= -0.0089 XXYY= -235.0923 XXZZ= -209.1710 YYZZ= -136.6755 XXYZ= 0.0026 YYXZ= 4.3707 ZZXY= -0.0009 N-N= 6.751982463084D+02 E-N=-2.515660516070D+03 KE= 4.958786899317D+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 -0.008674635 -0.003516653 0.004811177 2 6 -0.008663080 0.003534574 0.004785927 3 6 0.006374780 0.000929554 -0.001878579 4 6 -0.000837628 0.008858756 0.008255347 5 6 -0.000810124 -0.008867207 0.008262047 6 6 0.006048872 -0.000769428 -0.002054381 7 1 0.009624820 -0.001694212 -0.004788110 8 1 0.009538864 0.001665837 -0.004752981 9 1 0.000816931 -0.008685951 -0.000681942 10 1 -0.007154469 -0.001167903 -0.005145616 11 1 -0.007151722 0.001175219 -0.005120593 12 1 0.000820427 0.008664517 -0.000671205 13 1 0.006248849 -0.001842418 -0.003972382 14 1 0.006241777 0.001843430 -0.003967833 15 6 0.019734524 0.000025181 -0.020912057 16 6 -0.014803094 0.004178652 0.007260499 17 6 -0.014387803 -0.004263968 0.007767375 18 1 0.000276948 -0.000003866 0.009613077 19 1 0.005187163 -0.004524551 -0.001529492 20 1 0.005109960 0.004466033 -0.001815578 21 1 -0.007760376 -0.000003569 0.000042381 22 8 -0.002869146 -0.013112385 0.003242294 23 8 -0.002911839 0.013110357 0.003250625 ------------------------------------------------------------------- Cartesian Forces: Max 0.020912057 RMS 0.006914771 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012149858 RMS 0.003070937 Search for a local minimum. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00362 0.00606 0.01139 0.01233 0.01590 Eigenvalues --- 0.01885 0.01903 0.02745 0.03106 0.03629 Eigenvalues --- 0.03955 0.04328 0.04355 0.04918 0.04946 Eigenvalues --- 0.05157 0.05219 0.05465 0.06828 0.07118 Eigenvalues --- 0.07669 0.07736 0.07831 0.07845 0.08425 Eigenvalues --- 0.08435 0.08712 0.09514 0.10098 0.10437 Eigenvalues --- 0.11569 0.12010 0.12021 0.16000 0.16000 Eigenvalues --- 0.16325 0.18927 0.20843 0.23779 0.24752 Eigenvalues --- 0.25407 0.25703 0.27429 0.27555 0.27932 Eigenvalues --- 0.29500 0.32832 0.32834 0.32972 0.32978 Eigenvalues --- 0.32994 0.32996 0.33742 0.33764 0.34288 Eigenvalues --- 0.34343 0.36181 0.36341 0.36907 0.36923 Eigenvalues --- 0.39070 0.39504 0.51970 RFO step: Lambda=-7.78467739D-03 EMin= 3.62424580D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02028051 RMS(Int)= 0.00051931 Iteration 2 RMS(Cart)= 0.00048342 RMS(Int)= 0.00024163 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00024163 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52572 0.00089 0.00000 -0.00084 -0.00101 2.52471 R2 2.87835 -0.00105 0.00000 -0.00529 -0.00536 2.87299 R3 2.02663 0.00966 0.00000 0.02563 0.02563 2.05226 R4 2.87860 -0.00111 0.00000 -0.00544 -0.00551 2.87309 R5 2.02686 0.00957 0.00000 0.02539 0.02539 2.05225 R6 2.93494 -0.00147 0.00000 -0.00383 -0.00389 2.93105 R7 2.09100 -0.00866 0.00000 -0.02567 -0.02567 2.06534 R8 2.91571 0.00277 0.00000 0.00987 0.00999 2.92570 R9 2.91867 0.00370 0.00000 0.01678 0.01660 2.93527 R10 2.09347 -0.00867 0.00000 -0.02579 -0.02579 2.06768 R11 2.09062 -0.00756 0.00000 -0.02238 -0.02238 2.06824 R12 2.93470 -0.00143 0.00000 -0.00370 -0.00376 2.93094 R13 2.09345 -0.00866 0.00000 -0.02575 -0.02575 2.06770 R14 2.09059 -0.00755 0.00000 -0.02235 -0.02235 2.06824 R15 2.09091 -0.00864 0.00000 -0.02559 -0.02559 2.06531 R16 2.91726 0.00252 0.00000 0.00890 0.00902 2.92628 R17 2.07731 -0.00326 0.00000 -0.00945 -0.00945 2.06786 R18 2.07767 -0.00097 0.00000 -0.00280 -0.00280 2.07487 R19 2.71701 -0.01215 0.00000 -0.03135 -0.03118 2.68582 R20 2.71704 -0.01214 0.00000 -0.03133 -0.03116 2.68588 R21 2.94304 -0.00578 0.00000 -0.01728 -0.01714 2.92590 R22 2.06846 -0.00069 0.00000 -0.00197 -0.00197 2.06649 R23 2.73014 -0.00493 0.00000 -0.01191 -0.01197 2.71817 R24 2.06755 -0.00040 0.00000 -0.00113 -0.00113 2.06643 R25 2.72980 -0.00490 0.00000 -0.01182 -0.01188 2.71793 A1 2.00030 -0.00059 0.00000 -0.00688 -0.00694 1.99335 A2 2.20480 -0.00476 0.00000 -0.02673 -0.02670 2.17810 A3 2.07809 0.00536 0.00000 0.03359 0.03362 2.11171 A4 2.00014 -0.00058 0.00000 -0.00678 -0.00684 1.99330 A5 2.20473 -0.00475 0.00000 -0.02665 -0.02662 2.17811 A6 2.07831 0.00533 0.00000 0.03342 0.03344 2.11175 A7 1.87306 0.00143 0.00000 0.01288 0.01301 1.88607 A8 1.97982 -0.00151 0.00000 -0.01792 -0.01793 1.96189 A9 1.83940 0.00180 0.00000 0.02169 0.02173 1.86112 A10 1.93374 0.00000 0.00000 0.00021 0.00013 1.93388 A11 1.91213 -0.00174 0.00000 -0.01143 -0.01164 1.90049 A12 1.92236 0.00006 0.00000 -0.00442 -0.00435 1.91801 A13 1.91919 -0.00105 0.00000 -0.01000 -0.01005 1.90913 A14 1.90674 -0.00072 0.00000 -0.00797 -0.00789 1.89886 A15 1.91099 -0.00025 0.00000 -0.00594 -0.00588 1.90511 A16 1.92156 0.00117 0.00000 0.01652 0.01655 1.93811 A17 1.93968 0.00122 0.00000 0.00888 0.00874 1.94842 A18 1.86473 -0.00037 0.00000 -0.00153 -0.00171 1.86303 A19 1.91923 -0.00105 0.00000 -0.01003 -0.01009 1.90914 A20 1.92157 0.00115 0.00000 0.01646 0.01649 1.93806 A21 1.93966 0.00123 0.00000 0.00890 0.00877 1.94843 A22 1.90661 -0.00069 0.00000 -0.00779 -0.00771 1.89890 A23 1.91106 -0.00027 0.00000 -0.00599 -0.00594 1.90513 A24 1.86476 -0.00038 0.00000 -0.00158 -0.00176 1.86300 A25 1.87327 0.00140 0.00000 0.01278 0.01291 1.88617 A26 1.98005 -0.00151 0.00000 -0.01803 -0.01804 1.96201 A27 1.83912 0.00183 0.00000 0.02188 0.02191 1.86103 A28 1.93392 0.00001 0.00000 0.00015 0.00008 1.93400 A29 1.91193 -0.00171 0.00000 -0.01129 -0.01150 1.90043 A30 1.92221 0.00003 0.00000 -0.00446 -0.00439 1.91781 A31 2.01849 -0.00834 0.00000 -0.07745 -0.07736 1.94113 A32 1.87490 0.00167 0.00000 0.02156 0.02102 1.89592 A33 1.87483 0.00168 0.00000 0.02163 0.02109 1.89593 A34 1.90622 0.00157 0.00000 0.01363 0.01344 1.91966 A35 1.90621 0.00156 0.00000 0.01360 0.01341 1.91962 A36 1.87831 0.00253 0.00000 0.01248 0.01229 1.89060 A37 1.91727 0.00014 0.00000 -0.00560 -0.00572 1.91154 A38 1.93382 -0.00129 0.00000 -0.01876 -0.02023 1.91359 A39 1.94972 0.00257 0.00000 0.02904 0.02894 1.97866 A40 2.00095 -0.00204 0.00000 -0.03972 -0.04032 1.96063 A41 1.83804 -0.00134 0.00000 -0.00125 -0.00134 1.83670 A42 1.82036 0.00224 0.00000 0.04169 0.04199 1.86235 A43 1.91683 0.00019 0.00000 -0.00538 -0.00550 1.91133 A44 1.93298 -0.00126 0.00000 -0.01823 -0.01970 1.91328 A45 1.94959 0.00257 0.00000 0.02918 0.02908 1.97867 A46 2.00173 -0.00210 0.00000 -0.04024 -0.04082 1.96091 A47 1.83832 -0.00138 0.00000 -0.00141 -0.00151 1.83681 A48 1.82081 0.00224 0.00000 0.04141 0.04170 1.86251 A49 1.91442 0.00000 0.00000 -0.00681 -0.00668 1.90774 A50 1.91439 0.00001 0.00000 -0.00677 -0.00664 1.90775 D1 -0.00017 0.00002 0.00000 0.00016 0.00016 -0.00001 D2 3.13884 0.00053 0.00000 -0.00502 -0.00492 3.13393 D3 -3.13922 -0.00050 0.00000 0.00530 0.00520 -3.13402 D4 -0.00021 0.00001 0.00000 0.00012 0.00012 -0.00009 D5 -1.00475 -0.00069 0.00000 -0.00797 -0.00805 -1.01281 D6 3.13610 -0.00072 0.00000 -0.00560 -0.00555 3.13055 D7 1.03199 -0.00111 0.00000 -0.00430 -0.00410 1.02789 D8 2.13450 -0.00023 0.00000 -0.01280 -0.01297 2.12152 D9 -0.00784 -0.00026 0.00000 -0.01043 -0.01047 -0.01831 D10 -2.11195 -0.00065 0.00000 -0.00913 -0.00902 -2.12096 D11 1.00501 0.00068 0.00000 0.00774 0.00782 1.01283 D12 -3.13635 0.00073 0.00000 0.00559 0.00553 -3.13082 D13 -1.03200 0.00113 0.00000 0.00427 0.00407 -1.02793 D14 -2.13420 0.00022 0.00000 0.01261 0.01278 -2.12142 D15 0.00762 0.00028 0.00000 0.01045 0.01049 0.01811 D16 2.11197 0.00068 0.00000 0.00914 0.00903 2.12100 D17 -0.95552 -0.00045 0.00000 -0.00628 -0.00639 -0.96191 D18 1.15518 -0.00012 0.00000 0.00281 0.00279 1.15797 D19 -3.09142 -0.00113 0.00000 -0.00697 -0.00699 -3.09840 D20 -3.12561 0.00046 0.00000 0.00723 0.00713 -3.11848 D21 -1.01491 0.00079 0.00000 0.01632 0.01631 -0.99860 D22 1.02168 -0.00022 0.00000 0.00654 0.00653 1.02821 D23 1.03311 0.00154 0.00000 0.02024 0.02011 1.05322 D24 -3.13938 0.00187 0.00000 0.02934 0.02929 -3.11009 D25 -1.10279 0.00087 0.00000 0.01956 0.01952 -1.08328 D26 0.97840 -0.00051 0.00000 -0.00212 -0.00199 0.97641 D27 -1.25024 0.00302 0.00000 0.06808 0.06789 -1.18235 D28 3.01143 -0.00053 0.00000 0.01031 0.01033 3.02176 D29 -1.03184 -0.00229 0.00000 -0.02301 -0.02291 -1.05475 D30 3.02270 0.00124 0.00000 0.04719 0.04696 3.06967 D31 1.00118 -0.00231 0.00000 -0.01058 -0.01059 0.99059 D32 3.12004 -0.00119 0.00000 -0.01290 -0.01280 3.10725 D33 0.89140 0.00234 0.00000 0.05730 0.05708 0.94848 D34 -1.13012 -0.00122 0.00000 -0.00047 -0.00048 -1.13060 D35 0.00020 -0.00001 0.00000 -0.00005 -0.00005 0.00016 D36 2.10183 -0.00081 0.00000 -0.00564 -0.00567 2.09617 D37 -2.11873 0.00022 0.00000 0.00839 0.00848 -2.11025 D38 -2.10157 0.00080 0.00000 0.00570 0.00573 -2.09583 D39 0.00007 0.00001 0.00000 0.00011 0.00011 0.00018 D40 2.06268 0.00103 0.00000 0.01413 0.01426 2.07694 D41 2.11903 -0.00023 0.00000 -0.00840 -0.00850 2.11053 D42 -2.06252 -0.00103 0.00000 -0.01399 -0.01412 -2.07664 D43 0.00009 0.00000 0.00000 0.00003 0.00003 0.00012 D44 0.95520 0.00046 0.00000 0.00638 0.00649 0.96169 D45 3.12581 -0.00047 0.00000 -0.00736 -0.00726 3.11855 D46 -1.03311 -0.00157 0.00000 -0.02037 -0.02024 -1.05335 D47 -1.15545 0.00014 0.00000 -0.00272 -0.00270 -1.15815 D48 1.01516 -0.00079 0.00000 -0.01647 -0.01645 0.99871 D49 3.13943 -0.00189 0.00000 -0.02948 -0.02943 3.10999 D50 3.09115 0.00114 0.00000 0.00704 0.00706 3.09821 D51 -1.02142 0.00021 0.00000 -0.00671 -0.00669 -1.02811 D52 1.10285 -0.00089 0.00000 -0.01972 -0.01967 1.08317 D53 -0.97849 0.00051 0.00000 0.00209 0.00196 -0.97653 D54 1.25020 -0.00303 0.00000 -0.06816 -0.06797 1.18223 D55 -3.01151 0.00054 0.00000 -0.01035 -0.01037 -3.02188 D56 1.03175 0.00228 0.00000 0.02302 0.02292 1.05467 D57 -3.02274 -0.00125 0.00000 -0.04723 -0.04701 -3.06975 D58 -1.00127 0.00231 0.00000 0.01058 0.01059 -0.99068 D59 -3.12015 0.00119 0.00000 0.01292 0.01281 -3.10734 D60 -0.89145 -0.00235 0.00000 -0.05733 -0.05712 -0.94857 D61 1.13002 0.00122 0.00000 0.00047 0.00048 1.13050 D62 -2.28219 -0.00488 0.00000 -0.05516 -0.05552 -2.33771 D63 1.79928 0.00334 0.00000 0.01779 0.01794 1.81722 D64 -0.26814 -0.00084 0.00000 -0.01303 -0.01319 -0.28133 D65 2.28213 0.00489 0.00000 0.05527 0.05562 2.33775 D66 -1.79939 -0.00333 0.00000 -0.01766 -0.01781 -1.81720 D67 0.26803 0.00085 0.00000 0.01318 0.01334 0.28137 D68 0.00007 0.00000 0.00000 0.00002 0.00001 0.00009 D69 -2.18982 0.00316 0.00000 0.05993 0.05942 -2.13040 D70 2.10190 0.00236 0.00000 0.03101 0.03079 2.13269 D71 2.19086 -0.00319 0.00000 -0.06043 -0.05992 2.13094 D72 0.00096 -0.00003 0.00000 -0.00051 -0.00051 0.00045 D73 -1.99050 -0.00083 0.00000 -0.02943 -0.02914 -2.01964 D74 -2.10197 -0.00234 0.00000 -0.03079 -0.03057 -2.13255 D75 1.99132 0.00082 0.00000 0.02913 0.02883 2.02015 D76 -0.00015 0.00002 0.00000 0.00020 0.00020 0.00006 D77 -1.91755 -0.00058 0.00000 -0.00187 -0.00182 -1.91937 D78 0.16301 0.00014 0.00000 0.00621 0.00624 0.16925 D79 2.27595 -0.00173 0.00000 -0.01974 -0.02040 2.25555 D80 1.91738 0.00060 0.00000 0.00177 0.00173 1.91911 D81 -0.16276 -0.00018 0.00000 -0.00655 -0.00658 -0.16934 D82 -2.27692 0.00178 0.00000 0.02017 0.02084 -2.25609 Item Value Threshold Converged? Maximum Force 0.012150 0.000450 NO RMS Force 0.003071 0.000300 NO Maximum Displacement 0.086109 0.001800 NO RMS Displacement 0.020386 0.001200 NO Predicted change in Energy=-4.185524D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.236856 -1.808238 -0.000728 2 6 0 -0.237249 -0.472218 0.000160 3 6 0 -1.457172 0.150405 0.660212 4 6 0 -1.529388 -0.365462 2.121172 5 6 0 -1.529018 -1.918742 2.120080 6 6 0 -1.456332 -2.432509 0.658463 7 1 0 0.550973 -2.427461 -0.419421 8 1 0 0.550238 0.148035 -0.417635 9 1 0 -1.432506 1.242766 0.635051 10 1 0 -0.672322 0.027282 2.676504 11 1 0 -0.671840 -2.311809 2.675028 12 1 0 -1.431212 -3.524808 0.631641 13 1 0 -2.427070 0.037535 2.600354 14 1 0 -2.426563 -2.322848 2.598583 15 6 0 -4.566982 -1.142256 1.036806 16 6 0 -2.693186 -0.366649 -0.115608 17 6 0 -2.692842 -1.914967 -0.116847 18 1 0 -5.621602 -1.142284 0.744933 19 1 0 -2.693092 0.049747 -1.126768 20 1 0 -2.692109 -2.330009 -1.128526 21 1 0 -4.457002 -1.143192 2.129258 22 8 0 -3.943722 0.010572 0.486754 23 8 0 -3.943095 -2.293832 0.484767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336020 0.000000 3 C 2.400478 1.520375 0.000000 4 C 2.873099 2.485902 1.551044 0.000000 5 C 2.485905 2.873179 2.533327 1.553280 0.000000 6 C 1.520319 2.400472 2.582915 2.533286 1.550989 7 H 1.086009 2.149492 3.441459 3.877415 3.321780 8 H 2.149495 1.086003 2.278476 3.321756 3.877482 9 H 3.338026 2.184696 1.092929 2.191879 3.494246 10 H 3.275108 2.757100 2.167159 1.094167 2.197849 11 H 2.757257 3.275344 3.276999 2.197820 1.094177 12 H 2.184718 3.338057 3.675416 3.494254 2.191910 13 H 3.869049 3.437466 2.172002 1.094466 2.205488 14 H 3.437450 3.869074 3.288462 2.205494 1.094465 15 C 4.502222 4.502241 3.388763 3.317565 3.317474 16 C 2.850427 2.460930 1.548216 2.521430 2.960166 17 C 2.461046 2.850466 2.529123 2.960291 2.521576 18 H 5.476769 5.476763 4.361273 4.386765 4.386703 19 H 3.279203 2.752014 2.175070 3.475013 3.971402 20 H 2.751807 3.278973 3.298046 3.971385 3.474962 21 H 4.773758 4.773844 3.581965 3.029168 3.028969 22 O 4.157712 3.769324 2.496513 2.939683 3.495826 23 O 3.769312 4.157694 3.490686 3.496056 2.939848 6 7 8 9 10 6 C 0.000000 7 H 2.278405 0.000000 8 H 3.441441 2.575496 0.000000 9 H 3.675426 4.303099 2.497571 0.000000 10 H 3.276848 4.136056 3.329103 2.494556 0.000000 11 H 2.167149 3.329303 4.136287 4.168347 2.339091 12 H 1.092917 2.497591 4.303127 4.767575 4.168300 13 H 3.288524 4.905505 4.240853 2.510807 1.756429 14 H 2.171968 4.240874 4.905526 4.190132 2.933691 15 C 3.388811 5.474103 5.474138 3.959125 4.384609 16 C 2.529184 3.855361 3.297866 2.177847 3.469144 17 C 1.548520 3.297959 3.855389 3.482108 3.956974 18 H 4.361380 6.411558 6.411560 4.821727 5.440057 19 H 3.298214 4.142566 3.321404 2.473131 4.306842 20 H 2.175081 3.321130 4.142328 4.178699 4.910663 21 H 3.581843 5.764107 5.764234 4.131951 3.999161 22 O 3.490736 5.193018 4.586120 2.801160 3.936666 23 O 2.496676 4.586072 5.192984 4.339719 4.570473 11 12 13 14 15 11 H 0.000000 12 H 2.494684 0.000000 13 H 2.933568 4.190209 0.000000 14 H 1.756423 2.510836 2.360383 0.000000 15 C 4.384490 3.959010 2.901002 2.900747 0.000000 16 C 3.956910 3.482087 2.758738 3.356283 2.332539 17 C 3.469366 2.177965 3.356498 2.758774 2.332466 18 H 5.439963 4.821683 3.878092 3.877889 1.094264 19 H 4.910810 4.178730 3.736623 4.424758 3.100546 20 H 4.306837 2.472972 4.424936 3.736564 3.100737 21 H 3.998873 4.131629 2.395135 2.394689 1.097974 22 O 4.570253 4.339656 2.601589 3.493772 1.421275 23 O 3.936835 2.801148 3.494182 2.601716 1.421305 16 17 18 19 20 16 C 0.000000 17 C 1.548319 0.000000 18 H 3.149248 3.149180 0.000000 19 H 1.093540 2.209081 3.674285 0.000000 20 H 2.209251 1.093505 3.674571 2.379757 0.000000 21 H 2.958630 2.958528 1.809047 3.890525 3.890571 22 O 1.438394 2.374181 2.052075 2.041828 3.107086 23 O 2.374185 1.438266 2.052105 3.106753 2.041810 21 22 23 21 H 0.000000 22 O 2.071822 0.000000 23 O 2.071816 2.304404 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 -2.030098 0.668118 -0.666192 2 6 0 -2.030105 -0.667903 -0.666417 3 6 0 -0.798877 -1.291437 -0.028591 4 6 0 -0.700637 -0.776809 1.431287 5 6 0 -0.700542 0.776471 1.431488 6 6 0 -0.798943 1.291477 -0.028187 7 1 0 -2.825025 1.287923 -1.070354 8 1 0 -2.825061 -1.287573 -1.070713 9 1 0 -0.824324 -2.383769 -0.054215 10 1 0 -1.547855 -1.169761 2.001386 11 1 0 -1.547635 1.169330 2.001856 12 1 0 -0.824194 2.383806 -0.053656 13 1 0 0.205265 -1.180471 1.894162 14 1 0 0.205463 1.179912 1.894354 15 6 0 2.317517 -0.000013 0.293936 16 6 0 0.423363 -0.774104 -0.825752 17 6 0 0.423481 0.774215 -0.825704 18 1 0 3.366803 -0.000055 -0.016570 19 1 0 0.405232 -1.189657 -1.837096 20 1 0 0.404959 1.190100 -1.836867 21 1 0 2.226904 0.000045 1.388165 22 8 0 1.684255 -1.152197 -0.245945 23 8 0 1.684310 1.152207 -0.246013 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0155168 1.1752013 1.0756057 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 675.9176416904 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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= 225 RedAO= T EigKep= 6.89D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\2\TS_EXO_B3_PRODUCT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000069 -0.001413 0.000025 Ang= -0.16 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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. Keep R1 ints in memory in canonical form, NReq=329173426. 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) = -500.601218492 A.U. after 10 cycles NFock= 10 Conv=0.79D-08 -V/T= 2.0093 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 -0.002991464 -0.004576630 0.000691392 2 6 -0.003016101 0.004566896 0.000708344 3 6 0.002319121 0.000182446 -0.001178910 4 6 0.000443200 0.000604104 0.001345127 5 6 0.000459897 -0.000602106 0.001363439 6 6 0.002198754 -0.000147125 -0.001247748 7 1 0.000761904 0.001031390 -0.000122800 8 1 0.000760136 -0.001027042 -0.000127544 9 1 -0.000067940 0.000288249 0.000104184 10 1 -0.000116012 -0.000391936 0.000075060 11 1 -0.000120320 0.000389994 0.000073591 12 1 -0.000054955 -0.000294335 0.000111417 13 1 -0.000153688 -0.000442096 -0.000513303 14 1 -0.000154399 0.000442440 -0.000513453 15 6 0.008592133 0.000006011 -0.007684578 16 6 -0.005447652 0.003003676 0.002235340 17 6 -0.005279059 -0.003044098 0.002333750 18 1 -0.002057151 -0.000004998 0.002202730 19 1 0.000606340 -0.000583761 -0.000639520 20 1 0.000585882 0.000600862 -0.000665355 21 1 -0.001991311 -0.000001209 0.002235566 22 8 0.002383358 -0.004885694 -0.000403174 23 8 0.002339324 0.004884963 -0.000383554 ------------------------------------------------------------------- Cartesian Forces: Max 0.008592133 RMS 0.002353925 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005440804 RMS 0.000966248 Search for a local minimum. Step number 2 out of a maximum of 138 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= -4.45D-03 DEPred=-4.19D-03 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 2.80D-01 DXNew= 5.0454D-01 8.4131D-01 Trust test= 1.06D+00 RLast= 2.80D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00365 0.00613 0.01103 0.01236 0.01583 Eigenvalues --- 0.01840 0.01935 0.02858 0.03127 0.03605 Eigenvalues --- 0.04163 0.04404 0.04478 0.04918 0.04962 Eigenvalues --- 0.05135 0.05183 0.05476 0.06576 0.06955 Eigenvalues --- 0.07499 0.07637 0.07763 0.07817 0.08222 Eigenvalues --- 0.08334 0.08760 0.09100 0.09879 0.10276 Eigenvalues --- 0.11769 0.12028 0.12169 0.15502 0.15997 Eigenvalues --- 0.16304 0.19016 0.20837 0.23784 0.24761 Eigenvalues --- 0.25348 0.25685 0.27428 0.27635 0.27841 Eigenvalues --- 0.29396 0.32125 0.32833 0.32904 0.32975 Eigenvalues --- 0.32995 0.33008 0.33747 0.34183 0.34313 Eigenvalues --- 0.34409 0.35114 0.36140 0.36711 0.36915 Eigenvalues --- 0.39485 0.40082 0.52163 RFO step: Lambda=-6.14900242D-04 EMin= 3.65187275D-03 Quartic linear search produced a step of 0.15497. Iteration 1 RMS(Cart)= 0.01045556 RMS(Int)= 0.00013259 Iteration 2 RMS(Cart)= 0.00011570 RMS(Int)= 0.00005287 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005287 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52471 0.00291 -0.00016 0.00558 0.00542 2.53013 R2 2.87299 -0.00230 -0.00083 -0.00861 -0.00944 2.86355 R3 2.05226 0.00001 0.00397 -0.00203 0.00194 2.05420 R4 2.87309 -0.00232 -0.00085 -0.00866 -0.00951 2.86358 R5 2.05225 0.00001 0.00393 -0.00201 0.00192 2.05417 R6 2.93105 0.00109 -0.00060 0.00470 0.00408 2.93513 R7 2.06534 0.00028 -0.00398 0.00308 -0.00090 2.06444 R8 2.92570 0.00046 0.00155 0.00148 0.00305 2.92876 R9 2.93527 0.00049 0.00257 0.00008 0.00259 2.93787 R10 2.06768 -0.00019 -0.00400 0.00142 -0.00258 2.06510 R11 2.06824 -0.00026 -0.00347 0.00091 -0.00256 2.06568 R12 2.93094 0.00110 -0.00058 0.00475 0.00415 2.93509 R13 2.06770 -0.00020 -0.00399 0.00140 -0.00259 2.06511 R14 2.06824 -0.00026 -0.00346 0.00091 -0.00256 2.06568 R15 2.06531 0.00029 -0.00397 0.00310 -0.00087 2.06444 R16 2.92628 0.00038 0.00140 0.00117 0.00259 2.92887 R17 2.06786 0.00140 -0.00146 0.00553 0.00407 2.07193 R18 2.07487 0.00202 -0.00043 0.00714 0.00671 2.08158 R19 2.68582 -0.00389 -0.00483 -0.01000 -0.01477 2.67105 R20 2.68588 -0.00389 -0.00483 -0.01002 -0.01479 2.67109 R21 2.92590 0.00071 -0.00266 0.00795 0.00528 2.93118 R22 2.06649 0.00037 -0.00031 0.00140 0.00110 2.06759 R23 2.71817 -0.00544 -0.00185 -0.01472 -0.01659 2.70158 R24 2.06643 0.00039 -0.00017 0.00139 0.00122 2.06765 R25 2.71793 -0.00540 -0.00184 -0.01461 -0.01647 2.70146 A1 1.99335 0.00018 -0.00108 0.00392 0.00284 1.99619 A2 2.17810 -0.00139 -0.00414 -0.00872 -0.01288 2.16522 A3 2.11171 0.00121 0.00521 0.00473 0.00992 2.12163 A4 1.99330 0.00018 -0.00106 0.00396 0.00289 1.99618 A5 2.17811 -0.00139 -0.00413 -0.00872 -0.01287 2.16524 A6 2.11175 0.00120 0.00518 0.00470 0.00986 2.12161 A7 1.88607 0.00009 0.00202 -0.00026 0.00177 1.88784 A8 1.96189 0.00026 -0.00278 0.00495 0.00218 1.96407 A9 1.86112 -0.00048 0.00337 -0.00716 -0.00380 1.85732 A10 1.93388 0.00004 0.00002 0.00120 0.00119 1.93507 A11 1.90049 -0.00014 -0.00180 -0.00176 -0.00358 1.89691 A12 1.91801 0.00020 -0.00067 0.00251 0.00186 1.91986 A13 1.90913 0.00014 -0.00156 0.00288 0.00131 1.91045 A14 1.89886 0.00029 -0.00122 0.00615 0.00494 1.90379 A15 1.90511 -0.00023 -0.00091 -0.00402 -0.00494 1.90017 A16 1.93811 -0.00029 0.00256 -0.00250 0.00005 1.93817 A17 1.94842 -0.00012 0.00135 -0.00609 -0.00476 1.94366 A18 1.86303 0.00022 -0.00026 0.00380 0.00352 1.86655 A19 1.90914 0.00013 -0.00156 0.00288 0.00131 1.91044 A20 1.93806 -0.00029 0.00256 -0.00245 0.00010 1.93816 A21 1.94843 -0.00011 0.00136 -0.00610 -0.00477 1.94366 A22 1.89890 0.00030 -0.00119 0.00614 0.00496 1.90385 A23 1.90513 -0.00023 -0.00092 -0.00405 -0.00497 1.90016 A24 1.86300 0.00022 -0.00027 0.00380 0.00351 1.86652 A25 1.88617 0.00008 0.00200 -0.00031 0.00171 1.88788 A26 1.96201 0.00026 -0.00280 0.00488 0.00209 1.96410 A27 1.86103 -0.00047 0.00340 -0.00711 -0.00373 1.85730 A28 1.93400 0.00003 0.00001 0.00113 0.00111 1.93511 A29 1.90043 -0.00013 -0.00178 -0.00175 -0.00355 1.89688 A30 1.91781 0.00020 -0.00068 0.00264 0.00198 1.91979 A31 1.94113 -0.00240 -0.01199 -0.02090 -0.03286 1.90827 A32 1.89592 0.00032 0.00326 0.00453 0.00763 1.90355 A33 1.89593 0.00032 0.00327 0.00449 0.00759 1.90352 A34 1.91966 0.00036 0.00208 0.00448 0.00650 1.92617 A35 1.91962 0.00036 0.00208 0.00451 0.00652 1.92614 A36 1.89060 0.00114 0.00190 0.00349 0.00528 1.89588 A37 1.91154 0.00016 -0.00089 0.00180 0.00089 1.91243 A38 1.91359 0.00002 -0.00314 0.00223 -0.00117 1.91242 A39 1.97866 -0.00001 0.00448 -0.00438 0.00011 1.97876 A40 1.96063 -0.00028 -0.00625 -0.00280 -0.00913 1.95151 A41 1.83670 -0.00044 -0.00021 -0.00207 -0.00233 1.83437 A42 1.86235 0.00054 0.00651 0.00493 0.01149 1.87384 A43 1.91133 0.00019 -0.00085 0.00195 0.00107 1.91241 A44 1.91328 0.00002 -0.00305 0.00238 -0.00094 1.91234 A45 1.97867 -0.00001 0.00451 -0.00435 0.00015 1.97883 A46 1.96091 -0.00030 -0.00633 -0.00303 -0.00943 1.95148 A47 1.83681 -0.00046 -0.00023 -0.00212 -0.00240 1.83442 A48 1.86251 0.00054 0.00646 0.00485 0.01136 1.87387 A49 1.90774 -0.00015 -0.00104 -0.00236 -0.00340 1.90433 A50 1.90775 -0.00016 -0.00103 -0.00238 -0.00341 1.90433 D1 -0.00001 0.00000 0.00003 -0.00002 0.00000 0.00000 D2 3.13393 -0.00021 -0.00076 -0.01004 -0.01069 3.12324 D3 -3.13402 0.00022 0.00081 0.01009 0.01078 -3.12324 D4 -0.00009 0.00000 0.00002 0.00007 0.00008 0.00000 D5 -1.01281 0.00035 -0.00125 0.00612 0.00487 -1.00794 D6 3.13055 0.00009 -0.00086 0.00173 0.00089 3.13144 D7 1.02789 0.00000 -0.00064 0.00025 -0.00033 1.02756 D8 2.12152 0.00014 -0.00201 -0.00363 -0.00571 2.11581 D9 -0.01831 -0.00013 -0.00162 -0.00802 -0.00969 -0.02799 D10 -2.12096 -0.00022 -0.00140 -0.00950 -0.01091 -2.13188 D11 1.01283 -0.00036 0.00121 -0.00611 -0.00489 1.00794 D12 -3.13082 -0.00008 0.00086 -0.00155 -0.00072 -3.13154 D13 -1.02793 0.00000 0.00063 -0.00022 0.00036 -1.02757 D14 -2.12142 -0.00014 0.00198 0.00356 0.00561 -2.11581 D15 0.01811 0.00014 0.00163 0.00812 0.00979 0.02790 D16 2.12100 0.00022 0.00140 0.00945 0.01086 2.13186 D17 -0.96191 0.00037 -0.00099 0.00662 0.00562 -0.95629 D18 1.15797 0.00027 0.00043 0.00914 0.00959 1.16755 D19 -3.09840 0.00057 -0.00108 0.01488 0.01379 -3.08461 D20 -3.11848 -0.00004 0.00110 -0.00016 0.00093 -3.11755 D21 -0.99860 -0.00013 0.00253 0.00236 0.00489 -0.99371 D22 1.02821 0.00017 0.00101 0.00810 0.00910 1.03731 D23 1.05322 -0.00022 0.00312 -0.00289 0.00021 1.05342 D24 -3.11009 -0.00031 0.00454 -0.00036 0.00417 -3.10592 D25 -1.08328 -0.00001 0.00302 0.00537 0.00838 -1.07490 D26 0.97641 -0.00003 -0.00031 -0.00139 -0.00166 0.97476 D27 -1.18235 0.00021 0.01052 -0.00055 0.00994 -1.17241 D28 3.02176 -0.00049 0.00160 -0.00550 -0.00391 3.01784 D29 -1.05475 0.00019 -0.00355 0.00360 0.00007 -1.05468 D30 3.06967 0.00042 0.00728 0.00444 0.01166 3.08133 D31 0.99059 -0.00027 -0.00164 -0.00051 -0.00219 0.98840 D32 3.10725 0.00011 -0.00198 0.00167 -0.00028 3.10697 D33 0.94848 0.00034 0.00884 0.00251 0.01131 0.95979 D34 -1.13060 -0.00035 -0.00007 -0.00244 -0.00254 -1.13314 D35 0.00016 0.00000 -0.00001 -0.00009 -0.00010 0.00006 D36 2.09617 0.00027 -0.00088 0.00787 0.00698 2.10314 D37 -2.11025 0.00027 0.00131 0.00701 0.00833 -2.10193 D38 -2.09583 -0.00027 0.00089 -0.00803 -0.00713 -2.10297 D39 0.00018 0.00000 0.00002 -0.00007 -0.00005 0.00012 D40 2.07694 0.00001 0.00221 -0.00093 0.00129 2.07824 D41 2.11053 -0.00028 -0.00132 -0.00715 -0.00847 2.10206 D42 -2.07664 -0.00001 -0.00219 0.00081 -0.00139 -2.07804 D43 0.00012 0.00000 0.00000 -0.00005 -0.00005 0.00008 D44 0.96169 -0.00037 0.00101 -0.00649 -0.00548 0.95622 D45 3.11855 0.00003 -0.00113 0.00012 -0.00099 3.11756 D46 -1.05335 0.00021 -0.00314 0.00298 -0.00014 -1.05348 D47 -1.15815 -0.00027 -0.00042 -0.00907 -0.00950 -1.16765 D48 0.99871 0.00013 -0.00255 -0.00246 -0.00501 0.99370 D49 3.10999 0.00031 -0.00456 0.00040 -0.00416 3.10584 D50 3.09821 -0.00057 0.00109 -0.01478 -0.01369 3.08452 D51 -1.02811 -0.00017 -0.00104 -0.00817 -0.00920 -1.03731 D52 1.08317 0.00001 -0.00305 -0.00531 -0.00835 1.07483 D53 -0.97653 0.00003 0.00030 0.00148 0.00175 -0.97479 D54 1.18223 -0.00021 -0.01053 0.00056 -0.00994 1.17229 D55 -3.02188 0.00048 -0.00161 0.00553 0.00394 -3.01794 D56 1.05467 -0.00019 0.00355 -0.00352 0.00001 1.05468 D57 -3.06975 -0.00043 -0.00728 -0.00445 -0.01168 -3.08143 D58 -0.99068 0.00027 0.00164 0.00053 0.00220 -0.98848 D59 -3.10734 -0.00011 0.00199 -0.00159 0.00036 -3.10697 D60 -0.94857 -0.00035 -0.00885 -0.00251 -0.01133 -0.95990 D61 1.13050 0.00035 0.00007 0.00246 0.00256 1.13305 D62 -2.33771 -0.00154 -0.00860 -0.02707 -0.03578 -2.37349 D63 1.81722 0.00099 0.00278 -0.00698 -0.00415 1.81307 D64 -0.28133 -0.00036 -0.00204 -0.01728 -0.01939 -0.30072 D65 2.33775 0.00155 0.00862 0.02711 0.03583 2.37358 D66 -1.81720 -0.00099 -0.00276 0.00700 0.00419 -1.81301 D67 0.28137 0.00036 0.00207 0.01729 0.01942 0.30079 D68 0.00009 0.00000 0.00000 -0.00007 -0.00007 0.00002 D69 -2.13040 0.00004 0.00921 -0.00243 0.00669 -2.12371 D70 2.13269 -0.00018 0.00477 -0.00545 -0.00072 2.13197 D71 2.13094 -0.00006 -0.00929 0.00214 -0.00706 2.12388 D72 0.00045 -0.00001 -0.00008 -0.00022 -0.00030 0.00015 D73 -2.01964 -0.00024 -0.00452 -0.00324 -0.00771 -2.02735 D74 -2.13255 0.00019 -0.00474 0.00539 0.00069 -2.13185 D75 2.02015 0.00023 0.00447 0.00303 0.00746 2.02760 D76 0.00006 0.00001 0.00003 0.00002 0.00005 0.00010 D77 -1.91937 0.00015 -0.00028 0.01130 0.01100 -1.90837 D78 0.16925 0.00005 0.00097 0.00970 0.01063 0.17988 D79 2.25555 -0.00023 -0.00316 0.00782 0.00450 2.26004 D80 1.91911 -0.00014 0.00027 -0.01116 -0.01087 1.90824 D81 -0.16934 -0.00006 -0.00102 -0.00972 -0.01071 -0.18005 D82 -2.25609 0.00025 0.00323 -0.00753 -0.00413 -2.26022 Item Value Threshold Converged? Maximum Force 0.005441 0.000450 NO RMS Force 0.000966 0.000300 NO Maximum Displacement 0.074524 0.001800 NO RMS Displacement 0.010482 0.001200 NO Predicted change in Energy=-3.967774D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.244907 -1.809678 -0.001770 2 6 0 -0.245293 -0.470792 -0.000835 3 6 0 -1.458395 0.153741 0.658407 4 6 0 -1.535678 -0.364783 2.120462 5 6 0 -1.535269 -1.919436 2.119359 6 6 0 -1.457631 -2.435829 0.656592 7 1 0 0.554397 -2.417931 -0.417441 8 1 0 0.553640 0.138515 -0.415644 9 1 0 -1.432750 1.245610 0.633524 10 1 0 -0.685556 0.027535 2.684019 11 1 0 -0.685003 -2.312099 2.682467 12 1 0 -1.431423 -3.527650 0.630111 13 1 0 -2.439533 0.032850 2.589316 14 1 0 -2.438953 -2.318208 2.587579 15 6 0 -4.545288 -1.142234 1.037922 16 6 0 -2.694934 -0.365278 -0.118490 17 6 0 -2.694503 -1.916391 -0.119611 18 1 0 -5.611984 -1.142349 0.784369 19 1 0 -2.687308 0.042011 -1.133948 20 1 0 -2.686495 -2.322195 -1.135694 21 1 0 -4.430825 -1.143084 2.133483 22 8 0 -3.938450 0.006407 0.480937 23 8 0 -3.937806 -2.289676 0.479118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338886 0.000000 3 C 2.400708 1.515341 0.000000 4 C 2.873618 2.485203 1.553205 0.000000 5 C 2.485210 2.873644 2.537391 1.554653 0.000000 6 C 1.515324 2.400697 2.589570 2.537368 1.553183 7 H 1.087034 2.145790 3.438354 3.876181 3.324238 8 H 2.145792 1.087021 2.280811 3.324213 3.876202 9 H 3.339065 2.181399 1.092454 2.194299 3.497961 10 H 3.283746 2.765972 2.171707 1.092803 2.198079 11 H 2.766088 3.283881 3.282579 2.198076 1.092808 12 H 2.181404 3.339069 3.681598 3.497963 2.194310 13 H 3.863291 3.431797 2.169253 1.093110 2.202266 14 H 3.431788 3.863286 3.285381 2.202265 1.093112 15 C 4.474340 4.474351 3.369346 3.291516 3.291468 16 C 2.846497 2.454734 1.549832 2.521266 2.961114 17 C 2.454749 2.846489 2.533520 2.961130 2.521273 18 H 5.465241 5.465246 4.352932 4.359590 4.359549 19 H 3.267399 2.740502 2.176062 3.476049 3.969694 20 H 2.740403 3.267272 3.295040 3.969684 3.476047 21 H 4.746110 4.746153 3.562716 2.997966 2.997860 22 O 4.144083 3.754895 2.490758 2.932428 3.488348 23 O 3.754884 4.144074 3.485672 3.488473 2.932516 6 7 8 9 10 6 C 0.000000 7 H 2.280817 0.000000 8 H 3.438335 2.556447 0.000000 9 H 3.681596 4.298234 2.504427 0.000000 10 H 3.282488 4.139667 3.340035 2.499307 0.000000 11 H 2.171735 3.340171 4.139812 4.173080 2.339635 12 H 1.092457 2.504461 4.298238 4.773262 4.173032 13 H 3.285412 4.900055 4.242645 2.511876 1.756540 14 H 2.169225 4.242668 4.900046 4.187073 2.930224 15 C 3.369336 5.454564 5.454561 3.943759 4.356092 16 C 2.533545 3.854985 3.300809 2.180274 3.470729 17 C 1.549890 3.300848 3.854959 3.486759 3.959174 18 H 4.352937 6.410594 6.410582 4.815714 5.408049 19 H 3.295122 4.131991 3.320997 2.479219 4.310927 20 H 2.176076 3.320909 4.131833 4.175074 4.910723 21 H 3.562622 5.743247 5.743294 4.116332 3.962383 22 O 3.485661 5.183645 4.582595 2.799543 3.928783 23 O 2.490808 4.582593 5.183609 4.335597 4.561600 11 12 13 14 15 11 H 0.000000 12 H 2.499374 0.000000 13 H 2.930161 4.187115 0.000000 14 H 1.756525 2.511881 2.351059 0.000000 15 C 4.356021 3.943688 2.867378 2.867229 0.000000 16 C 3.959204 3.486755 2.748809 3.346979 2.316195 17 C 3.470781 2.180278 3.347064 2.748752 2.316162 18 H 5.407979 4.815657 3.834498 3.834363 1.096416 19 H 4.910813 4.175120 3.731511 4.413850 3.093791 20 H 4.310966 2.479192 4.413947 3.731495 3.093869 21 H 3.962217 4.116151 2.357085 2.356836 1.101525 22 O 4.561482 4.335550 2.587028 3.477106 1.413457 23 O 3.928865 2.799524 3.477339 2.587080 1.413478 16 17 18 19 20 16 C 0.000000 17 C 1.551114 0.000000 18 H 3.150901 3.150875 0.000000 19 H 1.094119 2.205509 3.692746 0.000000 20 H 2.205516 1.094151 3.692853 2.364207 0.000000 21 H 2.947826 2.947753 1.793110 3.888496 3.888509 22 O 1.429613 2.367533 2.052420 2.043153 3.098915 23 O 2.367525 1.429552 2.052416 3.098789 2.043148 21 22 23 21 H 0.000000 22 O 2.072358 0.000000 23 O 2.072357 2.296084 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 -2.022565 0.669506 -0.663768 2 6 0 -2.022577 -0.669380 -0.663867 3 6 0 -0.797566 -1.294780 -0.027880 4 6 0 -0.692824 -0.777408 1.432874 5 6 0 -0.692771 0.777245 1.432970 6 6 0 -0.797560 1.294790 -0.027695 7 1 0 -2.829306 1.278317 -1.063968 8 1 0 -2.829308 -1.278130 -1.064145 9 1 0 -0.824010 -2.386623 -0.053116 10 1 0 -1.532392 -1.169910 2.011912 11 1 0 -1.532248 1.169725 2.012165 12 1 0 -0.823920 2.386639 -0.052844 13 1 0 0.219509 -1.175671 1.884457 14 1 0 0.219625 1.175388 1.884533 15 6 0 2.296280 -0.000011 0.294898 16 6 0 0.424406 -0.775527 -0.827342 17 6 0 0.424436 0.775586 -0.827265 18 1 0 3.358054 -0.000017 0.021463 19 1 0 0.397687 -1.182030 -1.842792 20 1 0 0.397574 1.182177 -1.842710 21 1 0 2.202303 0.000026 1.392406 22 8 0 1.678787 -1.148043 -0.251534 23 8 0 1.678822 1.148041 -0.251580 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0142461 1.1828713 1.0826531 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 677.1406559054 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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= 225 RedAO= T EigKep= 6.86D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\2\TS_EXO_B3_PRODUCT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000026 -0.000672 -0.000001 Ang= 0.08 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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. Keep R1 ints in memory in canonical form, NReq=329173426. 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) = -500.601630018 A.U. after 10 cycles NFock= 10 Conv=0.36D-08 -V/T= 2.0092 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 0.000195224 -0.000870390 0.000160353 2 6 0.000180769 0.000869271 0.000165759 3 6 0.001166527 -0.000655817 -0.000721213 4 6 -0.000001742 -0.000520431 -0.000199376 5 6 -0.000000374 0.000522480 -0.000188430 6 6 0.001140198 0.000655183 -0.000734667 7 1 -0.000351766 0.000609207 0.000105093 8 1 -0.000344471 -0.000606459 0.000100621 9 1 -0.000244077 0.000583366 0.000151511 10 1 0.000538670 0.000073238 0.000211027 11 1 0.000538436 -0.000073450 0.000206616 12 1 -0.000239987 -0.000582141 0.000153828 13 1 -0.000456901 0.000169501 0.000272631 14 1 -0.000456981 -0.000169468 0.000272194 15 6 -0.000454866 -0.000005851 -0.000109323 16 6 -0.000801325 0.001728474 0.000706986 17 6 -0.000758066 -0.001736287 0.000676566 18 1 -0.000680214 0.000000206 0.000023478 19 1 0.000034892 0.000133703 -0.000054677 20 1 0.000031512 -0.000126442 -0.000037700 21 1 0.000136251 0.000000922 0.000774478 22 8 0.000423910 -0.001369235 -0.000975549 23 8 0.000404380 0.001370420 -0.000960206 ------------------------------------------------------------------- Cartesian Forces: Max 0.001736287 RMS 0.000607571 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000913243 RMS 0.000286340 Search for a local minimum. Step number 3 out of a maximum of 138 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= -4.12D-04 DEPred=-3.97D-04 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 1.04D-01 DXNew= 8.4853D-01 3.1224D-01 Trust test= 1.04D+00 RLast= 1.04D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00365 0.00613 0.01096 0.01220 0.01587 Eigenvalues --- 0.01821 0.01975 0.02756 0.03133 0.03616 Eigenvalues --- 0.04185 0.04407 0.04479 0.04929 0.04984 Eigenvalues --- 0.05132 0.05183 0.05520 0.06547 0.06912 Eigenvalues --- 0.07456 0.07644 0.07757 0.07816 0.08224 Eigenvalues --- 0.08400 0.08721 0.08850 0.10029 0.10299 Eigenvalues --- 0.11856 0.11979 0.12251 0.14917 0.15982 Eigenvalues --- 0.16290 0.19028 0.20949 0.23740 0.24762 Eigenvalues --- 0.25473 0.25691 0.27442 0.27482 0.27735 Eigenvalues --- 0.29666 0.32829 0.32833 0.32975 0.32995 Eigenvalues --- 0.32999 0.33011 0.33739 0.34261 0.34329 Eigenvalues --- 0.34390 0.35879 0.36096 0.36915 0.37283 Eigenvalues --- 0.39019 0.39457 0.51961 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.80219374D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.04969 -0.04969 Iteration 1 RMS(Cart)= 0.00336511 RMS(Int)= 0.00000745 Iteration 2 RMS(Cart)= 0.00000788 RMS(Int)= 0.00000199 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000199 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53013 0.00020 0.00027 0.00060 0.00087 2.53100 R2 2.86355 -0.00027 -0.00047 -0.00112 -0.00159 2.86195 R3 2.05420 -0.00064 0.00010 -0.00145 -0.00135 2.05284 R4 2.86358 -0.00027 -0.00047 -0.00114 -0.00162 2.86196 R5 2.05417 -0.00063 0.00010 -0.00143 -0.00134 2.05284 R6 2.93513 0.00031 0.00020 0.00113 0.00134 2.93647 R7 2.06444 0.00057 -0.00004 0.00148 0.00144 2.06588 R8 2.92876 0.00061 0.00015 0.00246 0.00261 2.93137 R9 2.93787 -0.00016 0.00013 -0.00055 -0.00042 2.93745 R10 2.06510 0.00055 -0.00013 0.00139 0.00126 2.06636 R11 2.06568 0.00056 -0.00013 0.00143 0.00130 2.06698 R12 2.93509 0.00031 0.00021 0.00116 0.00137 2.93646 R13 2.06511 0.00055 -0.00013 0.00138 0.00125 2.06636 R14 2.06568 0.00056 -0.00013 0.00143 0.00130 2.06698 R15 2.06444 0.00057 -0.00004 0.00148 0.00144 2.06588 R16 2.92887 0.00060 0.00013 0.00238 0.00251 2.93137 R17 2.07193 0.00066 0.00020 0.00201 0.00221 2.07414 R18 2.08158 0.00078 0.00033 0.00255 0.00288 2.08446 R19 2.67105 -0.00009 -0.00073 -0.00098 -0.00172 2.66933 R20 2.67109 -0.00010 -0.00074 -0.00099 -0.00173 2.66936 R21 2.93118 0.00091 0.00026 0.00341 0.00367 2.93485 R22 2.06759 0.00010 0.00005 0.00031 0.00036 2.06795 R23 2.70158 -0.00041 -0.00082 -0.00165 -0.00248 2.69910 R24 2.06765 0.00008 0.00006 0.00027 0.00033 2.06797 R25 2.70146 -0.00039 -0.00082 -0.00159 -0.00241 2.69905 A1 1.99619 0.00008 0.00014 0.00031 0.00046 1.99665 A2 2.16522 -0.00035 -0.00064 -0.00281 -0.00345 2.16177 A3 2.12163 0.00027 0.00049 0.00253 0.00302 2.12465 A4 1.99618 0.00008 0.00014 0.00032 0.00046 1.99665 A5 2.16524 -0.00036 -0.00064 -0.00282 -0.00346 2.16179 A6 2.12161 0.00027 0.00049 0.00254 0.00302 2.12463 A7 1.88784 -0.00024 0.00009 -0.00126 -0.00117 1.88667 A8 1.96407 0.00018 0.00011 0.00240 0.00251 1.96658 A9 1.85732 0.00003 -0.00019 0.00034 0.00015 1.85748 A10 1.93507 -0.00005 0.00006 -0.00137 -0.00131 1.93376 A11 1.89691 0.00023 -0.00018 0.00113 0.00095 1.89786 A12 1.91986 -0.00015 0.00009 -0.00118 -0.00109 1.91877 A13 1.91045 0.00007 0.00007 0.00020 0.00026 1.91071 A14 1.90379 -0.00004 0.00025 -0.00094 -0.00069 1.90310 A15 1.90017 0.00004 -0.00025 0.00099 0.00075 1.90092 A16 1.93817 -0.00006 0.00000 -0.00155 -0.00155 1.93662 A17 1.94366 -0.00005 -0.00024 0.00045 0.00021 1.94387 A18 1.86655 0.00006 0.00018 0.00087 0.00104 1.86759 A19 1.91044 0.00007 0.00006 0.00020 0.00027 1.91071 A20 1.93816 -0.00006 0.00000 -0.00154 -0.00154 1.93662 A21 1.94366 -0.00005 -0.00024 0.00045 0.00021 1.94387 A22 1.90385 -0.00004 0.00025 -0.00097 -0.00073 1.90313 A23 1.90016 0.00004 -0.00025 0.00100 0.00075 1.90091 A24 1.86652 0.00006 0.00017 0.00088 0.00106 1.86757 A25 1.88788 -0.00024 0.00008 -0.00128 -0.00120 1.88669 A26 1.96410 0.00018 0.00010 0.00238 0.00248 1.96658 A27 1.85730 0.00003 -0.00019 0.00036 0.00017 1.85747 A28 1.93511 -0.00005 0.00006 -0.00140 -0.00134 1.93377 A29 1.89688 0.00023 -0.00018 0.00114 0.00097 1.89785 A30 1.91979 -0.00015 0.00010 -0.00114 -0.00104 1.91876 A31 1.90827 -0.00008 -0.00163 -0.00154 -0.00318 1.90509 A32 1.90355 0.00031 0.00038 0.00223 0.00262 1.90617 A33 1.90352 0.00031 0.00038 0.00224 0.00262 1.90614 A34 1.92617 0.00018 0.00032 0.00077 0.00109 1.92726 A35 1.92614 0.00018 0.00032 0.00079 0.00111 1.92725 A36 1.89588 -0.00091 0.00026 -0.00445 -0.00419 1.89169 A37 1.91243 -0.00016 0.00004 -0.00068 -0.00063 1.91180 A38 1.91242 -0.00021 -0.00006 -0.00221 -0.00227 1.91014 A39 1.97876 0.00077 0.00001 0.00665 0.00666 1.98542 A40 1.95151 0.00020 -0.00045 -0.00094 -0.00140 1.95011 A41 1.83437 -0.00043 -0.00012 -0.00211 -0.00223 1.83214 A42 1.87384 -0.00015 0.00057 -0.00062 -0.00005 1.87379 A43 1.91241 -0.00016 0.00005 -0.00066 -0.00061 1.91180 A44 1.91234 -0.00021 -0.00005 -0.00216 -0.00221 1.91012 A45 1.97883 0.00077 0.00001 0.00662 0.00663 1.98546 A46 1.95148 0.00020 -0.00047 -0.00093 -0.00141 1.95008 A47 1.83442 -0.00044 -0.00012 -0.00214 -0.00227 1.83215 A48 1.87387 -0.00015 0.00056 -0.00063 -0.00007 1.87380 A49 1.90433 0.00090 -0.00017 0.00333 0.00315 1.90749 A50 1.90433 0.00089 -0.00017 0.00333 0.00315 1.90749 D1 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D2 3.12324 -0.00001 -0.00053 0.00236 0.00183 3.12507 D3 -3.12324 0.00001 0.00054 -0.00235 -0.00181 -3.12505 D4 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D5 -1.00794 -0.00004 0.00024 -0.00048 -0.00024 -1.00817 D6 3.13144 0.00008 0.00004 0.00063 0.00068 3.13212 D7 1.02756 0.00013 -0.00002 0.00040 0.00039 1.02795 D8 2.11581 -0.00005 -0.00028 0.00175 0.00147 2.11728 D9 -0.02799 0.00006 -0.00048 0.00286 0.00238 -0.02561 D10 -2.13188 0.00011 -0.00054 0.00263 0.00209 -2.12979 D11 1.00794 0.00003 -0.00024 0.00046 0.00022 1.00816 D12 -3.13154 -0.00007 -0.00004 -0.00058 -0.00062 -3.13216 D13 -1.02757 -0.00013 0.00002 -0.00040 -0.00038 -1.02796 D14 -2.11581 0.00005 0.00028 -0.00176 -0.00148 -2.11729 D15 0.02790 -0.00006 0.00049 -0.00280 -0.00232 0.02558 D16 2.13186 -0.00011 0.00054 -0.00263 -0.00209 2.12978 D17 -0.95629 -0.00001 0.00028 -0.00030 -0.00002 -0.95631 D18 1.16755 -0.00007 0.00048 -0.00267 -0.00219 1.16536 D19 -3.08461 -0.00001 0.00069 -0.00160 -0.00092 -3.08553 D20 -3.11755 -0.00004 0.00005 -0.00156 -0.00151 -3.11906 D21 -0.99371 -0.00011 0.00024 -0.00393 -0.00369 -0.99739 D22 1.03731 -0.00004 0.00045 -0.00286 -0.00241 1.03490 D23 1.05342 0.00002 0.00001 0.00003 0.00004 1.05346 D24 -3.10592 -0.00004 0.00021 -0.00234 -0.00213 -3.10806 D25 -1.07490 0.00002 0.00042 -0.00127 -0.00086 -1.07576 D26 0.97476 -0.00003 -0.00008 -0.00020 -0.00029 0.97447 D27 -1.17241 -0.00003 0.00049 0.00286 0.00335 -1.16906 D28 3.01784 -0.00020 -0.00019 0.00082 0.00063 3.01847 D29 -1.05468 0.00012 0.00000 0.00052 0.00053 -1.05416 D30 3.08133 0.00011 0.00058 0.00358 0.00416 3.08549 D31 0.98840 -0.00005 -0.00011 0.00155 0.00144 0.98984 D32 3.10697 0.00013 -0.00001 0.00223 0.00221 3.10918 D33 0.95979 0.00012 0.00056 0.00529 0.00585 0.96564 D34 -1.13314 -0.00005 -0.00013 0.00325 0.00313 -1.13001 D35 0.00006 0.00000 0.00000 -0.00003 -0.00003 0.00003 D36 2.10314 -0.00005 0.00035 -0.00209 -0.00174 2.10141 D37 -2.10193 -0.00006 0.00041 -0.00170 -0.00128 -2.10321 D38 -2.10297 0.00005 -0.00035 0.00200 0.00164 -2.10132 D39 0.00012 0.00000 0.00000 -0.00006 -0.00006 0.00006 D40 2.07824 -0.00001 0.00006 0.00033 0.00039 2.07863 D41 2.10206 0.00005 -0.00042 0.00163 0.00121 2.10327 D42 -2.07804 0.00001 -0.00007 -0.00042 -0.00049 -2.07853 D43 0.00008 0.00000 0.00000 -0.00004 -0.00004 0.00004 D44 0.95622 0.00001 -0.00027 0.00034 0.00006 0.95628 D45 3.11756 0.00004 -0.00005 0.00153 0.00148 3.11905 D46 -1.05348 -0.00002 -0.00001 0.00000 -0.00001 -1.05349 D47 -1.16765 0.00007 -0.00047 0.00272 0.00224 -1.16541 D48 0.99370 0.00011 -0.00025 0.00391 0.00366 0.99736 D49 3.10584 0.00004 -0.00021 0.00238 0.00217 3.10801 D50 3.08452 0.00001 -0.00068 0.00165 0.00097 3.08549 D51 -1.03731 0.00004 -0.00046 0.00284 0.00239 -1.03493 D52 1.07483 -0.00002 -0.00041 0.00131 0.00089 1.07572 D53 -0.97479 0.00002 0.00009 0.00021 0.00029 -0.97449 D54 1.17229 0.00004 -0.00049 -0.00281 -0.00330 1.16899 D55 -3.01794 0.00020 0.00020 -0.00077 -0.00057 -3.01852 D56 1.05468 -0.00012 0.00000 -0.00053 -0.00053 1.05415 D57 -3.08143 -0.00011 -0.00058 -0.00355 -0.00412 -3.08556 D58 -0.98848 0.00005 0.00011 -0.00151 -0.00140 -0.98988 D59 -3.10697 -0.00013 0.00002 -0.00223 -0.00222 -3.10919 D60 -0.95990 -0.00012 -0.00056 -0.00525 -0.00581 -0.96571 D61 1.13305 0.00005 0.00013 -0.00321 -0.00308 1.12997 D62 -2.37349 0.00001 -0.00178 -0.00720 -0.00898 -2.38247 D63 1.81307 -0.00020 -0.00021 -0.00718 -0.00739 1.80568 D64 -0.30072 0.00004 -0.00096 -0.00580 -0.00676 -0.30748 D65 2.37358 -0.00002 0.00178 0.00717 0.00895 2.38253 D66 -1.81301 0.00020 0.00021 0.00716 0.00737 -1.80564 D67 0.30079 -0.00004 0.00097 0.00577 0.00673 0.30752 D68 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 D69 -2.12371 0.00025 0.00033 0.00381 0.00414 -2.11957 D70 2.13197 0.00058 -0.00004 0.00627 0.00623 2.13820 D71 2.12388 -0.00025 -0.00035 -0.00389 -0.00424 2.11964 D72 0.00015 0.00000 -0.00001 -0.00008 -0.00009 0.00006 D73 -2.02735 0.00033 -0.00038 0.00238 0.00200 -2.02535 D74 -2.13185 -0.00057 0.00003 -0.00631 -0.00628 -2.13813 D75 2.02760 -0.00033 0.00037 -0.00250 -0.00213 2.02547 D76 0.00010 0.00000 0.00000 -0.00005 -0.00004 0.00006 D77 -1.90837 0.00012 0.00055 0.00239 0.00295 -1.90543 D78 0.17988 0.00007 0.00053 0.00389 0.00442 0.18430 D79 2.26004 0.00001 0.00022 0.00143 0.00165 2.26170 D80 1.90824 -0.00012 -0.00054 -0.00233 -0.00288 1.90536 D81 -0.18005 -0.00007 -0.00053 -0.00381 -0.00435 -0.18440 D82 -2.26022 -0.00001 -0.00021 -0.00134 -0.00154 -2.26176 Item Value Threshold Converged? Maximum Force 0.000913 0.000450 NO RMS Force 0.000286 0.000300 YES Maximum Displacement 0.013822 0.001800 NO RMS Displacement 0.003365 0.001200 NO Predicted change in Energy=-3.551968D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.245596 -1.809906 -0.000991 2 6 0 -0.245982 -0.470558 -0.000043 3 6 0 -1.457716 0.154253 0.659487 4 6 0 -1.532604 -0.364900 2.122195 5 6 0 -1.532180 -1.919331 2.121083 6 6 0 -1.456971 -2.436345 0.657642 7 1 0 0.554010 -2.414645 -0.419328 8 1 0 0.553262 0.135243 -0.417525 9 1 0 -1.433726 1.246958 0.636202 10 1 0 -0.679591 0.026088 2.683594 11 1 0 -0.678986 -2.310656 2.681975 12 1 0 -1.432370 -3.529003 0.632782 13 1 0 -2.435595 0.033186 2.593926 14 1 0 -2.434972 -2.318585 2.592210 15 6 0 -4.550542 -1.142222 1.033526 16 6 0 -2.696182 -0.364318 -0.117394 17 6 0 -2.695732 -1.917373 -0.118511 18 1 0 -5.619298 -1.142353 0.783610 19 1 0 -2.684974 0.041622 -1.133566 20 1 0 -2.684226 -2.321814 -1.135289 21 1 0 -4.435391 -1.143016 2.130548 22 8 0 -3.942620 0.003937 0.474915 23 8 0 -3.941966 -2.287206 0.473184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339348 0.000000 3 C 2.400706 1.514486 0.000000 4 C 2.872691 2.484040 1.553912 0.000000 5 C 2.484044 2.872704 2.538023 1.554432 0.000000 6 C 1.514481 2.400701 2.590599 2.538015 1.553905 7 H 1.086317 2.143656 3.436586 3.874887 3.324336 8 H 2.143660 1.086314 2.281304 3.324329 3.874904 9 H 3.340971 2.182980 1.093216 2.194547 3.498564 10 H 3.281193 2.763437 2.172306 1.093468 2.197267 11 H 2.763491 3.281261 3.282172 2.197268 1.093469 12 H 2.182978 3.340968 3.683440 3.498563 2.194549 13 H 3.863506 3.431740 2.170935 1.093798 2.202740 14 H 3.431737 3.863503 3.287153 2.202741 1.093800 15 C 4.477565 4.477569 3.374363 3.301117 3.301089 16 C 2.847568 2.455308 1.551212 2.523821 2.963739 17 C 2.455306 2.847557 2.535666 2.963747 2.523814 18 H 5.471554 5.471558 4.360661 4.370047 4.370019 19 H 3.265187 2.737861 2.175750 3.477527 3.970770 20 H 2.737809 3.265114 3.294915 3.970762 3.477523 21 H 4.747903 4.747922 3.565596 3.005279 3.005227 22 O 4.145419 3.757108 2.496279 2.942405 3.495576 23 O 3.757101 4.145413 3.488113 3.495643 2.942444 6 7 8 9 10 6 C 0.000000 7 H 2.281311 0.000000 8 H 3.436581 2.549889 0.000000 9 H 3.683439 4.297973 2.508859 0.000000 10 H 3.282131 4.136070 3.338980 2.500212 0.000000 11 H 2.172322 3.339037 4.136153 4.172701 2.336745 12 H 1.093217 2.508871 4.297974 4.775962 4.172670 13 H 3.287170 4.899930 4.244116 2.511905 1.758306 14 H 2.170923 4.244125 4.899931 4.188264 2.930393 15 C 3.374348 5.457682 5.457681 3.947225 4.367142 16 C 2.535669 3.854705 3.301292 2.181264 3.473412 17 C 1.551216 3.301302 3.854686 3.489304 3.961522 18 H 4.360648 6.416815 6.416812 4.821779 5.419954 19 H 3.294956 4.127275 3.317778 2.480027 4.311904 20 H 2.175746 3.317739 4.127184 4.175891 4.910711 21 H 3.565549 5.745696 5.745719 4.117650 3.972241 22 O 3.488096 5.183521 4.585482 2.804579 3.940319 23 O 2.496291 4.585479 5.183503 4.336837 4.569500 11 12 13 14 15 11 H 0.000000 12 H 2.500229 0.000000 13 H 2.930362 4.188285 0.000000 14 H 1.758297 2.511908 2.351772 0.000000 15 C 4.367101 3.947191 2.879137 2.879056 0.000000 16 C 3.961537 3.489300 2.752666 3.351021 2.316981 17 C 3.473421 2.181256 3.351069 2.752631 2.316973 18 H 5.419908 4.821744 3.846440 3.846361 1.097587 19 H 4.910759 4.175927 3.735834 4.417521 3.094853 20 H 4.311916 2.480025 4.417566 3.735825 3.094888 21 H 3.972158 4.117569 2.365873 2.365750 1.103049 22 O 4.569438 4.336812 2.600420 3.485693 1.412549 23 O 3.940349 2.804569 3.485816 2.600441 1.412563 16 17 18 19 20 16 C 0.000000 17 C 1.553055 0.000000 18 H 3.156225 3.156219 0.000000 19 H 1.094312 2.206380 3.699678 0.000000 20 H 2.206365 1.094324 3.699723 2.363437 0.000000 21 H 2.946941 2.946914 1.793287 3.888671 3.888680 22 O 1.428303 2.366076 2.054391 2.042132 3.096035 23 O 2.366064 1.428278 2.054384 3.095983 2.042130 21 22 23 21 H 0.000000 22 O 2.073510 0.000000 23 O 2.073522 2.291143 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 -2.020534 0.669710 -0.668739 2 6 0 -2.020541 -0.669638 -0.668794 3 6 0 -0.798929 -1.295298 -0.028575 4 6 0 -0.701237 -0.777262 1.433183 5 6 0 -0.701206 0.777169 1.433236 6 6 0 -0.798913 1.295301 -0.028480 7 1 0 -2.826339 1.274997 -1.074190 8 1 0 -2.826340 -1.274892 -1.074298 9 1 0 -0.823609 -2.387978 -0.052299 10 1 0 -1.545572 -1.168421 2.007436 11 1 0 -1.545491 1.168324 2.007565 12 1 0 -0.823564 2.387984 -0.052142 13 1 0 0.208830 -1.175966 1.890576 14 1 0 0.208896 1.175806 1.890621 15 6 0 2.299714 -0.000009 0.298482 16 6 0 0.427515 -0.776508 -0.824158 17 6 0 0.427520 0.776548 -0.824111 18 1 0 3.364472 -0.000004 0.032044 19 1 0 0.400446 -1.181683 -1.840336 20 1 0 0.400392 1.181754 -1.840289 21 1 0 2.201568 -0.000003 1.397156 22 8 0 1.682865 -1.145572 -0.251499 23 8 0 1.682882 1.145572 -0.251514 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0141941 1.1800127 1.0808303 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 676.8381352370 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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= 225 RedAO= T EigKep= 6.93D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\2\TS_EXO_B3_PRODUCT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000010 0.001270 -0.000002 Ang= 0.15 deg. Keep R1 ints in memory in canonical form, NReq=329173426. 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) = -500.601664530 A.U. after 8 cycles NFock= 8 Conv=0.45D-08 -V/T= 2.0092 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 -0.000012325 0.000022493 -0.000021425 2 6 -0.000016007 -0.000021047 -0.000020198 3 6 0.000083049 -0.000108489 -0.000081619 4 6 -0.000052109 -0.000218651 -0.000122804 5 6 -0.000053479 0.000219453 -0.000119082 6 6 0.000080733 0.000104772 -0.000082144 7 1 -0.000125352 0.000081580 0.000047148 8 1 -0.000122900 -0.000081689 0.000046460 9 1 -0.000052271 0.000100456 0.000057916 10 1 0.000079108 0.000070784 0.000050065 11 1 0.000080037 -0.000070941 0.000048095 12 1 -0.000051554 -0.000100016 0.000058632 13 1 -0.000119037 0.000045136 0.000084153 14 1 -0.000118868 -0.000044710 0.000083896 15 6 0.000014781 -0.000005145 0.000736715 16 6 -0.000080700 0.000413447 0.000102984 17 6 -0.000071577 -0.000409670 0.000085189 18 1 0.000177868 0.000001034 -0.000249763 19 1 -0.000040533 0.000161014 0.000068229 20 1 -0.000041648 -0.000160619 0.000074743 21 1 0.000212978 -0.000000125 -0.000019792 22 8 0.000119247 0.000330230 -0.000417476 23 8 0.000110559 -0.000329297 -0.000409924 ------------------------------------------------------------------- Cartesian Forces: Max 0.000736715 RMS 0.000171946 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000492546 RMS 0.000098010 Search for a local minimum. Step number 4 out of a maximum of 138 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= -3.45D-05 DEPred=-3.55D-05 R= 9.72D-01 TightC=F SS= 1.41D+00 RLast= 3.38D-02 DXNew= 8.4853D-01 1.0138D-01 Trust test= 9.72D-01 RLast= 3.38D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00365 0.00614 0.01024 0.01097 0.01588 Eigenvalues --- 0.01816 0.01986 0.02932 0.03133 0.03611 Eigenvalues --- 0.04190 0.04417 0.04505 0.04931 0.04973 Eigenvalues --- 0.05147 0.05175 0.05596 0.06536 0.06899 Eigenvalues --- 0.07475 0.07643 0.07758 0.07836 0.08188 Eigenvalues --- 0.08320 0.08734 0.09528 0.10093 0.10283 Eigenvalues --- 0.11833 0.11965 0.12230 0.14703 0.15986 Eigenvalues --- 0.16311 0.19032 0.20825 0.24635 0.24774 Eigenvalues --- 0.25693 0.25789 0.27444 0.27592 0.28439 Eigenvalues --- 0.30059 0.32773 0.32833 0.32956 0.32974 Eigenvalues --- 0.32986 0.32995 0.33579 0.34195 0.34312 Eigenvalues --- 0.34387 0.35609 0.36070 0.36915 0.37177 Eigenvalues --- 0.38460 0.39445 0.52001 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-3.58715795D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.95829 0.06188 -0.02017 Iteration 1 RMS(Cart)= 0.00289258 RMS(Int)= 0.00000644 Iteration 2 RMS(Cart)= 0.00000788 RMS(Int)= 0.00000222 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000222 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53100 -0.00002 0.00007 -0.00012 -0.00004 2.53096 R2 2.86195 -0.00009 -0.00012 -0.00045 -0.00057 2.86138 R3 2.05284 -0.00016 0.00010 -0.00060 -0.00050 2.05234 R4 2.86196 -0.00009 -0.00012 -0.00046 -0.00058 2.86138 R5 2.05284 -0.00015 0.00009 -0.00059 -0.00050 2.05234 R6 2.93647 0.00003 0.00003 0.00019 0.00022 2.93669 R7 2.06588 0.00010 -0.00008 0.00047 0.00039 2.06627 R8 2.93137 -0.00020 -0.00005 -0.00004 -0.00009 2.93128 R9 2.93745 -0.00006 0.00007 -0.00041 -0.00035 2.93710 R10 2.06636 0.00011 -0.00010 0.00052 0.00042 2.06677 R11 2.06698 0.00015 -0.00011 0.00065 0.00054 2.06752 R12 2.93646 0.00003 0.00003 0.00020 0.00023 2.93669 R13 2.06636 0.00011 -0.00010 0.00052 0.00041 2.06677 R14 2.06698 0.00015 -0.00011 0.00065 0.00054 2.06753 R15 2.06588 0.00010 -0.00008 0.00047 0.00039 2.06627 R16 2.93137 -0.00019 -0.00005 -0.00006 -0.00011 2.93127 R17 2.07414 -0.00012 -0.00001 -0.00003 -0.00004 2.07410 R18 2.08446 0.00000 0.00002 0.00039 0.00040 2.08486 R19 2.66933 0.00024 -0.00023 0.00041 0.00019 2.66952 R20 2.66936 0.00023 -0.00023 0.00040 0.00017 2.66953 R21 2.93485 0.00049 -0.00005 0.00266 0.00261 2.93746 R22 2.06795 0.00000 0.00001 0.00002 0.00003 2.06798 R23 2.69910 -0.00034 -0.00023 -0.00091 -0.00114 2.69796 R24 2.06797 -0.00001 0.00001 0.00000 0.00001 2.06798 R25 2.69905 -0.00034 -0.00023 -0.00088 -0.00111 2.69794 A1 1.99665 0.00004 0.00004 0.00020 0.00024 1.99689 A2 2.16177 -0.00001 -0.00012 -0.00054 -0.00066 2.16111 A3 2.12465 -0.00003 0.00007 0.00036 0.00043 2.12507 A4 1.99665 0.00004 0.00004 0.00020 0.00024 1.99689 A5 2.16179 -0.00002 -0.00012 -0.00055 -0.00067 2.16112 A6 2.12463 -0.00002 0.00007 0.00037 0.00044 2.12507 A7 1.88667 0.00000 0.00008 0.00022 0.00031 1.88698 A8 1.96658 0.00006 -0.00006 0.00105 0.00099 1.96757 A9 1.85748 -0.00002 -0.00008 0.00004 -0.00004 1.85743 A10 1.93376 -0.00001 0.00008 -0.00071 -0.00063 1.93313 A11 1.89786 -0.00001 -0.00011 -0.00026 -0.00037 1.89748 A12 1.91877 -0.00002 0.00008 -0.00034 -0.00026 1.91851 A13 1.91071 0.00003 0.00002 0.00015 0.00017 1.91088 A14 1.90310 -0.00003 0.00013 -0.00050 -0.00037 1.90273 A15 1.90092 0.00001 -0.00013 0.00034 0.00021 1.90113 A16 1.93662 -0.00001 0.00007 -0.00001 0.00006 1.93668 A17 1.94387 0.00000 -0.00010 0.00005 -0.00005 1.94382 A18 1.86759 0.00000 0.00003 -0.00005 -0.00002 1.86757 A19 1.91071 0.00003 0.00002 0.00015 0.00017 1.91088 A20 1.93662 -0.00001 0.00007 -0.00001 0.00006 1.93668 A21 1.94387 0.00000 -0.00011 0.00005 -0.00005 1.94382 A22 1.90313 -0.00003 0.00013 -0.00052 -0.00039 1.90274 A23 1.90091 0.00001 -0.00013 0.00034 0.00021 1.90112 A24 1.86757 0.00000 0.00003 -0.00004 -0.00001 1.86756 A25 1.88669 0.00000 0.00008 0.00021 0.00030 1.88698 A26 1.96658 0.00006 -0.00006 0.00105 0.00099 1.96757 A27 1.85747 -0.00002 -0.00008 0.00004 -0.00004 1.85743 A28 1.93377 -0.00001 0.00008 -0.00072 -0.00064 1.93313 A29 1.89785 -0.00001 -0.00011 -0.00026 -0.00037 1.89749 A30 1.91876 -0.00002 0.00008 -0.00033 -0.00024 1.91851 A31 1.90509 0.00025 -0.00053 0.00204 0.00151 1.90660 A32 1.90617 -0.00021 0.00004 -0.00133 -0.00128 1.90489 A33 1.90614 -0.00021 0.00004 -0.00131 -0.00127 1.90487 A34 1.92726 -0.00005 0.00009 0.00062 0.00071 1.92797 A35 1.92725 -0.00005 0.00009 0.00062 0.00071 1.92797 A36 1.89169 0.00025 0.00028 -0.00071 -0.00045 1.89125 A37 1.91180 -0.00005 0.00004 -0.00037 -0.00033 1.91147 A38 1.91014 0.00004 0.00007 -0.00017 -0.00010 1.91004 A39 1.98542 -0.00011 -0.00028 0.00012 -0.00016 1.98527 A40 1.95011 0.00006 -0.00013 0.00135 0.00122 1.95133 A41 1.83214 0.00009 0.00005 -0.00051 -0.00046 1.83168 A42 1.87379 -0.00002 0.00023 -0.00036 -0.00013 1.87366 A43 1.91180 -0.00005 0.00005 -0.00038 -0.00033 1.91147 A44 1.91012 0.00004 0.00007 -0.00015 -0.00008 1.91004 A45 1.98546 -0.00011 -0.00027 0.00009 -0.00018 1.98528 A46 1.95008 0.00006 -0.00013 0.00137 0.00124 1.95132 A47 1.83215 0.00009 0.00005 -0.00051 -0.00047 1.83168 A48 1.87380 -0.00002 0.00023 -0.00037 -0.00014 1.87367 A49 1.90749 -0.00023 -0.00020 -0.00061 -0.00083 1.90666 A50 1.90749 -0.00024 -0.00020 -0.00062 -0.00083 1.90666 D1 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D2 3.12507 -0.00003 -0.00029 0.00094 0.00065 3.12572 D3 -3.12505 0.00003 0.00029 -0.00095 -0.00066 -3.12571 D4 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 D5 -1.00817 0.00006 0.00011 0.00050 0.00061 -1.00757 D6 3.13212 0.00004 -0.00001 0.00057 0.00056 3.13268 D7 1.02795 0.00004 -0.00002 0.00032 0.00030 1.02825 D8 2.11728 0.00003 -0.00018 0.00141 0.00123 2.11851 D9 -0.02561 0.00001 -0.00029 0.00148 0.00118 -0.02443 D10 -2.12979 0.00001 -0.00031 0.00124 0.00093 -2.12886 D11 1.00816 -0.00006 -0.00011 -0.00049 -0.00060 1.00756 D12 -3.13216 -0.00004 0.00001 -0.00054 -0.00053 -3.13268 D13 -1.02796 -0.00004 0.00002 -0.00031 -0.00029 -1.02825 D14 -2.11729 -0.00003 0.00017 -0.00140 -0.00123 -2.11852 D15 0.02558 -0.00001 0.00029 -0.00145 -0.00115 0.02442 D16 2.12978 -0.00001 0.00031 -0.00123 -0.00092 2.12886 D17 -0.95631 0.00007 0.00011 0.00050 0.00062 -0.95569 D18 1.16536 0.00005 0.00028 0.00028 0.00056 1.16592 D19 -3.08553 0.00004 0.00032 0.00013 0.00045 -3.08508 D20 -3.11906 0.00000 0.00008 -0.00050 -0.00042 -3.11948 D21 -0.99739 -0.00001 0.00025 -0.00073 -0.00047 -0.99787 D22 1.03490 -0.00003 0.00028 -0.00087 -0.00059 1.03432 D23 1.05346 0.00004 0.00000 0.00053 0.00053 1.05399 D24 -3.10806 0.00003 0.00017 0.00031 0.00048 -3.10758 D25 -1.07576 0.00001 0.00020 0.00016 0.00037 -1.07539 D26 0.97447 -0.00001 -0.00002 -0.00004 -0.00006 0.97441 D27 -1.16906 -0.00008 0.00006 -0.00137 -0.00131 -1.17037 D28 3.01847 0.00000 -0.00011 -0.00086 -0.00097 3.01750 D29 -1.05416 0.00000 -0.00002 -0.00020 -0.00021 -1.05437 D30 3.08549 -0.00007 0.00006 -0.00152 -0.00146 3.08404 D31 0.98984 0.00001 -0.00010 -0.00101 -0.00112 0.98872 D32 3.10918 0.00004 -0.00010 0.00105 0.00096 3.11014 D33 0.96564 -0.00003 -0.00002 -0.00027 -0.00029 0.96536 D34 -1.13001 0.00005 -0.00018 0.00024 0.00005 -1.12996 D35 0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00001 D36 2.10141 -0.00003 0.00021 -0.00057 -0.00035 2.10105 D37 -2.10321 -0.00003 0.00022 -0.00058 -0.00036 -2.10357 D38 -2.10132 0.00003 -0.00021 0.00051 0.00029 -2.10103 D39 0.00006 0.00000 0.00000 -0.00004 -0.00004 0.00002 D40 2.07863 -0.00001 0.00001 -0.00006 -0.00005 2.07858 D41 2.10327 0.00003 -0.00022 0.00054 0.00032 2.10359 D42 -2.07853 0.00001 -0.00001 -0.00001 -0.00002 -2.07855 D43 0.00004 0.00000 0.00000 -0.00003 -0.00003 0.00001 D44 0.95628 -0.00007 -0.00011 -0.00048 -0.00060 0.95568 D45 3.11905 0.00000 -0.00008 0.00050 0.00042 3.11947 D46 -1.05349 -0.00004 0.00000 -0.00051 -0.00051 -1.05401 D47 -1.16541 -0.00005 -0.00029 -0.00025 -0.00053 -1.16594 D48 0.99736 0.00001 -0.00025 0.00074 0.00049 0.99785 D49 3.10801 -0.00003 -0.00017 -0.00027 -0.00045 3.10756 D50 3.08549 -0.00004 -0.00032 -0.00011 -0.00042 3.08507 D51 -1.03493 0.00003 -0.00029 0.00088 0.00060 -1.03433 D52 1.07572 -0.00001 -0.00021 -0.00013 -0.00034 1.07538 D53 -0.97449 0.00001 0.00002 0.00005 0.00007 -0.97442 D54 1.16899 0.00008 -0.00006 0.00141 0.00135 1.17034 D55 -3.01852 0.00000 0.00010 0.00089 0.00100 -3.01752 D56 1.05415 0.00000 0.00002 0.00019 0.00021 1.05436 D57 -3.08556 0.00007 -0.00006 0.00156 0.00149 -3.08406 D58 -0.98988 -0.00001 0.00010 0.00103 0.00114 -0.98874 D59 -3.10919 -0.00004 0.00010 -0.00105 -0.00095 -3.11014 D60 -0.96571 0.00003 0.00001 0.00031 0.00032 -0.96538 D61 1.12997 -0.00005 0.00018 -0.00021 -0.00003 1.12994 D62 -2.38247 0.00007 -0.00035 -0.00567 -0.00602 -2.38849 D63 1.80568 -0.00008 0.00022 -0.00773 -0.00751 1.79818 D64 -0.30748 -0.00015 -0.00011 -0.00843 -0.00854 -0.31601 D65 2.38253 -0.00007 0.00035 0.00564 0.00599 2.38852 D66 -1.80564 0.00008 -0.00022 0.00771 0.00748 -1.79816 D67 0.30752 0.00015 0.00011 0.00840 0.00851 0.31603 D68 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 D69 -2.11957 -0.00006 -0.00004 -0.00046 -0.00049 -2.12006 D70 2.13820 -0.00011 -0.00027 -0.00040 -0.00067 2.13753 D71 2.11964 0.00006 0.00003 0.00042 0.00045 2.12009 D72 0.00006 0.00000 0.00000 -0.00004 -0.00004 0.00002 D73 -2.02535 -0.00005 -0.00024 0.00002 -0.00022 -2.02557 D74 -2.13813 0.00011 0.00028 0.00036 0.00063 -2.13750 D75 2.02547 0.00005 0.00024 -0.00009 0.00015 2.02562 D76 0.00006 0.00000 0.00000 -0.00004 -0.00003 0.00002 D77 -1.90543 0.00012 0.00010 0.00576 0.00586 -1.89957 D78 0.18430 0.00006 0.00003 0.00504 0.00506 0.18937 D79 2.26170 0.00016 0.00002 0.00616 0.00618 2.26787 D80 1.90536 -0.00012 -0.00010 -0.00572 -0.00582 1.89954 D81 -0.18440 -0.00006 -0.00003 -0.00498 -0.00501 -0.18940 D82 -2.26176 -0.00016 -0.00002 -0.00612 -0.00614 -2.26790 Item Value Threshold Converged? Maximum Force 0.000493 0.000450 NO RMS Force 0.000098 0.000300 YES Maximum Displacement 0.022904 0.001800 NO RMS Displacement 0.002894 0.001200 NO Predicted change in Energy=-6.415017D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.245870 -1.809891 -0.000293 2 6 0 -0.246255 -0.470567 0.000666 3 6 0 -1.458192 0.154445 0.658925 4 6 0 -1.535383 -0.364995 2.121533 5 6 0 -1.534945 -1.919243 2.120417 6 6 0 -1.457451 -2.436539 0.657065 7 1 0 0.553987 -2.413885 -0.418536 8 1 0 0.553252 0.134488 -0.416713 9 1 0 -1.434638 1.247385 0.636525 10 1 0 -0.682931 0.026137 2.684112 11 1 0 -0.682283 -2.310703 2.682450 12 1 0 -1.433270 -3.529432 0.633097 13 1 0 -2.439219 0.033133 2.592278 14 1 0 -2.438561 -2.318557 2.590579 15 6 0 -4.545912 -1.142216 1.036070 16 6 0 -2.695973 -0.363628 -0.119285 17 6 0 -2.695523 -1.918065 -0.120404 18 1 0 -5.615958 -1.142352 0.791831 19 1 0 -2.684197 0.043562 -1.134968 20 1 0 -2.683490 -2.323771 -1.136678 21 1 0 -4.423271 -1.142983 2.132493 22 8 0 -3.942260 0.003832 0.472374 23 8 0 -3.941604 -2.287097 0.470693 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339325 0.000000 3 C 2.400606 1.514178 0.000000 4 C 2.872754 2.484165 1.554027 0.000000 5 C 2.484167 2.872757 2.538117 1.554249 0.000000 6 C 1.514178 2.400605 2.590985 2.538116 1.554027 7 H 1.086051 2.143036 3.436002 3.874967 3.324844 8 H 2.143039 1.086052 2.281075 3.324842 3.874973 9 H 3.341504 2.183559 1.093423 2.194350 3.498505 10 H 3.281471 2.763744 2.172298 1.093688 2.197313 11 H 2.763762 3.281492 3.282323 2.197313 1.093688 12 H 2.183557 3.341502 3.684052 3.498504 2.194349 13 H 3.863799 3.432092 2.171402 1.094087 2.202757 14 H 3.432092 3.863797 3.287576 2.202757 1.094087 15 C 4.473276 4.473280 3.370102 3.293264 3.293252 16 C 2.847602 2.454983 1.551165 2.523536 2.963814 17 C 2.454980 2.847600 2.536462 2.963820 2.523534 18 H 5.469087 5.469091 4.357335 4.361592 4.361579 19 H 3.266223 2.738167 2.175646 3.477283 3.971262 20 H 2.738144 3.266196 3.296529 3.971259 3.477279 21 H 4.737533 4.737541 3.556180 2.990866 2.990845 22 O 4.144431 3.756064 2.495613 2.940887 3.494200 23 O 3.756062 4.144432 3.487678 3.494231 2.940904 6 7 8 9 10 6 C 0.000000 7 H 2.281077 0.000000 8 H 3.436002 2.548374 0.000000 9 H 3.684052 4.297986 2.509892 0.000000 10 H 3.282312 4.136436 3.339911 2.499825 0.000000 11 H 2.172304 3.339929 4.136463 4.172750 2.336841 12 H 1.093423 2.509894 4.297986 4.776819 4.172738 13 H 3.287582 4.900222 4.244901 2.511685 1.758701 14 H 2.171399 4.244904 4.900223 4.188333 2.930627 15 C 3.370091 5.453622 5.453626 3.943331 4.359325 16 C 2.536458 3.854263 3.300613 2.181187 3.473224 17 C 1.551159 3.300611 3.854259 3.490394 3.961787 18 H 4.357323 6.414827 6.414831 4.818548 5.411178 19 H 3.296542 4.127731 3.317415 2.479673 4.311699 20 H 2.175639 3.317394 4.127698 4.178162 4.911491 21 H 3.556158 5.735507 5.735518 4.108979 3.957432 22 O 3.487663 5.182211 4.584450 2.803844 3.938973 23 O 2.495613 4.584446 5.182210 4.336467 4.568285 11 12 13 14 15 11 H 0.000000 12 H 2.499825 0.000000 13 H 2.930617 4.188340 0.000000 14 H 1.758697 2.511686 2.351690 0.000000 15 C 4.359307 3.943315 2.870782 2.870750 0.000000 16 C 3.961788 3.490389 2.752438 3.351324 2.315884 17 C 3.473224 2.181181 3.351344 2.752427 2.315883 18 H 5.411158 4.818530 3.836020 3.835988 1.097566 19 H 4.911508 4.178177 3.735303 4.418105 3.096039 20 H 4.311698 2.479672 4.418120 3.735300 3.096050 21 H 3.957399 4.108945 2.351832 2.351784 1.103262 22 O 4.568255 4.336452 2.598844 3.484450 1.412648 23 O 3.938985 2.803839 3.484502 2.598855 1.412654 16 17 18 19 20 16 C 0.000000 17 C 1.554438 0.000000 18 H 3.156400 3.156397 0.000000 19 H 1.094328 2.208495 3.703264 0.000000 20 H 2.208485 1.094329 3.703278 2.367334 0.000000 21 H 2.943036 2.943027 1.794402 3.886975 3.886976 22 O 1.427697 2.366311 2.053547 2.041531 3.096980 23 O 2.366306 1.427690 2.053541 3.096964 2.041528 21 22 23 21 H 0.000000 22 O 2.074259 0.000000 23 O 2.074266 2.290929 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 -2.020482 0.669683 -0.666936 2 6 0 -2.020489 -0.669643 -0.666962 3 6 0 -0.798518 -1.295492 -0.028341 4 6 0 -0.698131 -0.777150 1.433249 5 6 0 -0.698116 0.777099 1.433276 6 6 0 -0.798503 1.295493 -0.028294 7 1 0 -2.826648 1.274217 -1.072081 8 1 0 -2.826657 -1.274157 -1.072133 9 1 0 -0.822753 -2.388408 -0.051166 10 1 0 -1.541730 -1.168447 2.008905 11 1 0 -1.541696 1.168393 2.008962 12 1 0 -0.822728 2.388411 -0.051079 13 1 0 0.212890 -1.175887 1.889401 14 1 0 0.212918 1.175803 1.889432 15 6 0 2.295155 -0.000008 0.301047 16 6 0 0.427003 -0.777207 -0.825581 17 6 0 0.427006 0.777231 -0.825556 18 1 0 3.361219 -0.000003 0.039976 19 1 0 0.399100 -1.183645 -1.841250 20 1 0 0.399082 1.183688 -1.841218 21 1 0 2.189806 -0.000011 1.399267 22 8 0 1.682348 -1.145464 -0.253904 23 8 0 1.682359 1.145465 -0.253900 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0133929 1.1813191 1.0819921 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 676.9653421045 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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= 225 RedAO= T EigKep= 6.92D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\2\TS_EXO_B3_PRODUCT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000006 -0.000289 -0.000001 Ang= 0.03 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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. Keep R1 ints in memory in canonical form, NReq=329173426. 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) = -500.601672561 A.U. after 8 cycles NFock= 8 Conv=0.50D-08 -V/T= 2.0092 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 -0.000016246 0.000075031 0.000006074 2 6 -0.000016321 -0.000073960 0.000005591 3 6 -0.000047878 -0.000017027 0.000035671 4 6 0.000025316 -0.000053547 0.000011495 5 6 0.000024234 0.000053583 0.000011977 6 6 -0.000045679 0.000014837 0.000037358 7 1 -0.000005037 -0.000056362 -0.000003559 8 1 -0.000004976 0.000055775 -0.000003205 9 1 0.000012191 -0.000033508 0.000002144 10 1 -0.000038188 0.000010310 0.000005139 11 1 -0.000037610 -0.000010388 0.000004588 12 1 0.000012110 0.000033512 0.000002274 13 1 0.000073942 0.000015840 -0.000007564 14 1 0.000074112 -0.000015484 -0.000007671 15 6 -0.000308158 -0.000003091 0.000478974 16 6 0.000178437 -0.000041075 0.000008429 17 6 0.000179132 0.000044477 0.000003421 18 1 0.000185895 0.000000756 -0.000021029 19 1 -0.000049533 0.000034456 0.000051710 20 1 -0.000049925 -0.000035295 0.000052140 21 1 0.000130486 0.000000006 -0.000202194 22 8 -0.000136897 0.000255936 -0.000237304 23 8 -0.000139409 -0.000254781 -0.000234458 ------------------------------------------------------------------- Cartesian Forces: Max 0.000478974 RMS 0.000109527 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000187252 RMS 0.000043768 Search for a local minimum. Step number 5 out of a maximum of 138 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= -8.03D-06 DEPred=-6.42D-06 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 2.42D-02 DXNew= 8.4853D-01 7.2530D-02 Trust test= 1.25D+00 RLast= 2.42D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00365 0.00594 0.00615 0.01094 0.01588 Eigenvalues --- 0.01815 0.01988 0.02914 0.03134 0.03613 Eigenvalues --- 0.04189 0.04418 0.04632 0.04932 0.05012 Eigenvalues --- 0.05173 0.05175 0.05869 0.06537 0.06807 Eigenvalues --- 0.07459 0.07644 0.07760 0.07851 0.08182 Eigenvalues --- 0.08674 0.08925 0.09363 0.10131 0.10277 Eigenvalues --- 0.11826 0.12031 0.12228 0.15219 0.15987 Eigenvalues --- 0.16306 0.19029 0.20945 0.24325 0.24773 Eigenvalues --- 0.25628 0.25693 0.27444 0.27604 0.28397 Eigenvalues --- 0.29945 0.32551 0.32833 0.32913 0.32975 Eigenvalues --- 0.32995 0.33079 0.33799 0.34279 0.34336 Eigenvalues --- 0.35065 0.35644 0.36055 0.36915 0.37954 Eigenvalues --- 0.39431 0.43527 0.52169 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-9.56095594D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.43072 -0.38019 -0.07135 0.02082 Iteration 1 RMS(Cart)= 0.00236629 RMS(Int)= 0.00000749 Iteration 2 RMS(Cart)= 0.00000848 RMS(Int)= 0.00000308 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000308 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53096 -0.00005 -0.00009 0.00016 0.00008 2.53103 R2 2.86138 -0.00003 -0.00013 -0.00029 -0.00042 2.86096 R3 2.05234 0.00003 -0.00033 0.00013 -0.00019 2.05214 R4 2.86138 -0.00003 -0.00013 -0.00029 -0.00043 2.86096 R5 2.05234 0.00003 -0.00032 0.00013 -0.00019 2.05215 R6 2.93669 0.00001 0.00008 0.00012 0.00020 2.93688 R7 2.06627 -0.00003 0.00026 -0.00012 0.00014 2.06641 R8 2.93128 0.00002 0.00003 0.00023 0.00026 2.93153 R9 2.93710 -0.00002 -0.00022 -0.00019 -0.00042 2.93669 R10 2.06677 -0.00002 0.00030 -0.00013 0.00016 2.06693 R11 2.06752 -0.00006 0.00035 -0.00029 0.00006 2.06758 R12 2.93669 0.00001 0.00008 0.00012 0.00020 2.93689 R13 2.06677 -0.00002 0.00030 -0.00013 0.00016 2.06693 R14 2.06753 -0.00006 0.00035 -0.00029 0.00006 2.06758 R15 2.06627 -0.00003 0.00026 -0.00012 0.00014 2.06641 R16 2.93127 0.00002 0.00003 0.00023 0.00026 2.93152 R17 2.07410 -0.00018 0.00001 -0.00054 -0.00053 2.07357 R18 2.08486 -0.00019 0.00018 -0.00055 -0.00037 2.08449 R19 2.66952 0.00017 0.00030 0.00027 0.00057 2.67009 R20 2.66953 0.00017 0.00029 0.00026 0.00056 2.67009 R21 2.93746 0.00008 0.00120 0.00019 0.00139 2.93885 R22 2.06798 -0.00004 0.00001 -0.00011 -0.00010 2.06788 R23 2.69796 0.00010 -0.00027 -0.00006 -0.00033 2.69762 R24 2.06798 -0.00004 0.00000 -0.00010 -0.00011 2.06787 R25 2.69794 0.00010 -0.00026 -0.00005 -0.00031 2.69764 A1 1.99689 0.00001 0.00007 -0.00001 0.00006 1.99695 A2 2.16111 0.00005 -0.00019 0.00013 -0.00006 2.16105 A3 2.12507 -0.00005 0.00013 -0.00012 0.00001 2.12508 A4 1.99689 0.00001 0.00007 -0.00001 0.00006 1.99695 A5 2.16112 0.00005 -0.00019 0.00012 -0.00007 2.16105 A6 2.12507 -0.00005 0.00014 -0.00012 0.00002 2.12509 A7 1.88698 -0.00002 0.00004 -0.00026 -0.00022 1.88676 A8 1.96757 -0.00001 0.00051 -0.00015 0.00036 1.96793 A9 1.85743 -0.00001 0.00007 -0.00050 -0.00043 1.85700 A10 1.93313 -0.00001 -0.00036 -0.00005 -0.00042 1.93271 A11 1.89748 0.00007 -0.00004 0.00090 0.00086 1.89834 A12 1.91851 -0.00002 -0.00021 0.00009 -0.00012 1.91840 A13 1.91088 -0.00001 0.00006 0.00000 0.00006 1.91094 A14 1.90273 0.00000 -0.00030 0.00017 -0.00013 1.90260 A15 1.90113 0.00000 0.00023 -0.00011 0.00012 1.90124 A16 1.93668 0.00001 -0.00005 0.00004 -0.00001 1.93667 A17 1.94382 0.00002 0.00009 0.00029 0.00038 1.94420 A18 1.86757 -0.00002 -0.00003 -0.00040 -0.00043 1.86714 A19 1.91088 -0.00001 0.00006 0.00000 0.00006 1.91094 A20 1.93668 0.00001 -0.00005 0.00004 -0.00001 1.93667 A21 1.94382 0.00002 0.00009 0.00029 0.00038 1.94420 A22 1.90274 0.00000 -0.00031 0.00016 -0.00015 1.90260 A23 1.90112 0.00000 0.00023 -0.00011 0.00012 1.90124 A24 1.86756 -0.00002 -0.00002 -0.00039 -0.00042 1.86714 A25 1.88698 -0.00002 0.00003 -0.00026 -0.00023 1.88676 A26 1.96757 -0.00001 0.00051 -0.00015 0.00036 1.96792 A27 1.85743 -0.00001 0.00007 -0.00050 -0.00043 1.85700 A28 1.93313 -0.00001 -0.00037 -0.00006 -0.00042 1.93271 A29 1.89749 0.00007 -0.00004 0.00090 0.00086 1.89835 A30 1.91851 -0.00002 -0.00020 0.00009 -0.00010 1.91841 A31 1.90660 0.00011 0.00117 0.00051 0.00168 1.90828 A32 1.90489 -0.00004 -0.00058 0.00004 -0.00053 1.90436 A33 1.90487 -0.00004 -0.00057 0.00006 -0.00051 1.90436 A34 1.92797 -0.00003 0.00023 -0.00016 0.00007 1.92804 A35 1.92797 -0.00003 0.00023 -0.00016 0.00007 1.92804 A36 1.89125 0.00003 -0.00051 -0.00029 -0.00082 1.89042 A37 1.91147 -0.00003 -0.00019 -0.00008 -0.00028 1.91119 A38 1.91004 0.00001 -0.00013 0.00002 -0.00011 1.90993 A39 1.98527 0.00002 0.00027 0.00083 0.00111 1.98637 A40 1.95133 0.00002 0.00065 -0.00006 0.00059 1.95192 A41 1.83168 0.00004 -0.00026 -0.00003 -0.00030 1.83137 A42 1.87366 -0.00006 -0.00030 -0.00068 -0.00098 1.87269 A43 1.91147 -0.00003 -0.00019 -0.00008 -0.00027 1.91119 A44 1.91004 0.00001 -0.00013 0.00003 -0.00010 1.90994 A45 1.98528 0.00002 0.00026 0.00083 0.00109 1.98637 A46 1.95132 0.00002 0.00066 -0.00006 0.00060 1.95192 A47 1.83168 0.00004 -0.00027 -0.00004 -0.00031 1.83137 A48 1.87367 -0.00006 -0.00030 -0.00069 -0.00099 1.87268 A49 1.90666 -0.00007 -0.00013 -0.00094 -0.00109 1.90557 A50 1.90666 -0.00007 -0.00013 -0.00094 -0.00109 1.90557 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.12572 0.00000 0.00059 -0.00012 0.00047 3.12619 D3 -3.12571 0.00000 -0.00060 0.00011 -0.00048 -3.12620 D4 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 D5 -1.00757 -0.00002 0.00015 -0.00020 -0.00005 -1.00762 D6 3.13268 0.00001 0.00026 0.00016 0.00041 3.13309 D7 1.02825 0.00004 0.00016 0.00046 0.00062 1.02887 D8 2.11851 -0.00002 0.00072 -0.00030 0.00042 2.11893 D9 -0.02443 0.00000 0.00083 0.00005 0.00088 -0.02354 D10 -2.12886 0.00004 0.00073 0.00035 0.00109 -2.12777 D11 1.00756 0.00002 -0.00014 0.00020 0.00005 1.00762 D12 -3.13268 -0.00001 -0.00024 -0.00015 -0.00040 -3.13308 D13 -1.02825 -0.00004 -0.00015 -0.00046 -0.00062 -1.02886 D14 -2.11852 0.00002 -0.00072 0.00031 -0.00041 -2.11893 D15 0.02442 0.00000 -0.00082 -0.00004 -0.00086 0.02356 D16 2.12886 -0.00004 -0.00073 -0.00035 -0.00108 2.12778 D17 -0.95569 -0.00001 0.00015 -0.00017 -0.00002 -0.95571 D18 1.16592 0.00000 -0.00007 -0.00001 -0.00008 1.16585 D19 -3.08508 -0.00003 -0.00014 -0.00046 -0.00060 -3.08568 D20 -3.11948 0.00001 -0.00028 0.00022 -0.00005 -3.11953 D21 -0.99787 0.00002 -0.00049 0.00038 -0.00011 -0.99798 D22 1.03432 0.00000 -0.00056 -0.00006 -0.00063 1.03369 D23 1.05399 0.00000 0.00023 -0.00043 -0.00020 1.05379 D24 -3.10758 0.00001 0.00001 -0.00027 -0.00026 -3.10784 D25 -1.07539 -0.00002 -0.00006 -0.00072 -0.00078 -1.07617 D26 0.97441 0.00002 -0.00001 0.00038 0.00037 0.97478 D27 -1.17037 0.00000 -0.00060 0.00050 -0.00010 -1.17048 D28 3.01750 0.00006 -0.00030 0.00080 0.00049 3.01799 D29 -1.05437 0.00002 -0.00007 0.00049 0.00043 -1.05394 D30 3.08404 0.00000 -0.00066 0.00061 -0.00005 3.08399 D31 0.98872 0.00006 -0.00036 0.00091 0.00055 0.98927 D32 3.11014 -0.00001 0.00053 -0.00006 0.00047 3.11060 D33 0.96536 -0.00002 -0.00006 0.00006 -0.00001 0.96535 D34 -1.12996 0.00003 0.00023 0.00036 0.00059 -1.12937 D35 0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 D36 2.10105 0.00001 -0.00039 0.00022 -0.00017 2.10089 D37 -2.10357 0.00000 -0.00039 -0.00006 -0.00045 -2.10402 D38 -2.10103 -0.00001 0.00036 -0.00025 0.00011 -2.10092 D39 0.00002 0.00000 -0.00002 -0.00002 -0.00004 -0.00002 D40 2.07858 -0.00001 -0.00003 -0.00029 -0.00032 2.07826 D41 2.10359 0.00000 0.00037 0.00003 0.00041 2.10400 D42 -2.07855 0.00001 0.00000 0.00026 0.00026 -2.07829 D43 0.00001 0.00000 -0.00001 -0.00001 -0.00003 -0.00001 D44 0.95568 0.00001 -0.00014 0.00019 0.00005 0.95573 D45 3.11947 -0.00001 0.00028 -0.00021 0.00006 3.11954 D46 -1.05401 0.00000 -0.00022 0.00045 0.00023 -1.05378 D47 -1.16594 0.00000 0.00008 0.00003 0.00011 -1.16583 D48 0.99785 -0.00002 0.00050 -0.00037 0.00013 0.99798 D49 3.10756 -0.00001 0.00000 0.00029 0.00029 3.10785 D50 3.08507 0.00003 0.00015 0.00047 0.00063 3.08569 D51 -1.03433 0.00000 0.00057 0.00007 0.00064 -1.03369 D52 1.07538 0.00002 0.00007 0.00073 0.00081 1.07619 D53 -0.97442 -0.00002 0.00001 -0.00037 -0.00036 -0.97478 D54 1.17034 0.00000 0.00062 -0.00047 0.00015 1.17049 D55 -3.01752 -0.00006 0.00032 -0.00078 -0.00046 -3.01798 D56 1.05436 -0.00002 0.00007 -0.00049 -0.00042 1.05394 D57 -3.08406 0.00000 0.00068 -0.00059 0.00009 -3.08398 D58 -0.98874 -0.00006 0.00037 -0.00090 -0.00053 -0.98926 D59 -3.11014 0.00001 -0.00053 0.00007 -0.00046 -3.11060 D60 -0.96538 0.00002 0.00008 -0.00004 0.00004 -0.96534 D61 1.12994 -0.00003 -0.00022 -0.00035 -0.00057 1.12938 D62 -2.38849 -0.00001 -0.00230 -0.00609 -0.00839 -2.39688 D63 1.79818 -0.00010 -0.00352 -0.00665 -0.01017 1.78801 D64 -0.31601 -0.00006 -0.00362 -0.00617 -0.00978 -0.32579 D65 2.38852 0.00001 0.00229 0.00607 0.00836 2.39687 D66 -1.79816 0.00010 0.00351 0.00664 0.01015 -1.78801 D67 0.31603 0.00006 0.00360 0.00616 0.00976 0.32579 D68 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D69 -2.12006 -0.00001 -0.00014 0.00005 -0.00009 -2.12016 D70 2.13753 0.00003 0.00004 0.00091 0.00096 2.13848 D71 2.12009 0.00001 0.00013 -0.00008 0.00005 2.12014 D72 0.00002 0.00000 -0.00002 -0.00002 -0.00004 -0.00002 D73 -2.02557 0.00004 0.00017 0.00084 0.00101 -2.02456 D74 -2.13750 -0.00003 -0.00006 -0.00094 -0.00100 -2.13849 D75 2.02562 -0.00004 -0.00020 -0.00088 -0.00108 2.02454 D76 0.00002 0.00000 -0.00002 -0.00001 -0.00003 -0.00001 D77 -1.89957 0.00003 0.00244 0.00332 0.00576 -1.89380 D78 0.18937 0.00003 0.00218 0.00366 0.00584 0.19521 D79 2.26787 0.00005 0.00265 0.00325 0.00590 2.27377 D80 1.89954 -0.00003 -0.00243 -0.00330 -0.00572 1.89381 D81 -0.18940 -0.00003 -0.00215 -0.00364 -0.00579 -0.19519 D82 -2.26790 -0.00005 -0.00263 -0.00322 -0.00586 -2.27376 Item Value Threshold Converged? Maximum Force 0.000187 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.020437 0.001800 NO RMS Displacement 0.002369 0.001200 NO Predicted change in Energy=-3.001242D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.246577 -1.809910 0.000559 2 6 0 -0.246962 -0.470544 0.001526 3 6 0 -1.459017 0.154453 0.659065 4 6 0 -1.536652 -0.365111 2.121716 5 6 0 -1.536197 -1.919138 2.120597 6 6 0 -1.458274 -2.436552 0.657196 7 1 0 0.553246 -2.413787 -0.417651 8 1 0 0.552517 0.134394 -0.415811 9 1 0 -1.435544 1.247478 0.637189 10 1 0 -0.684234 0.026050 2.684494 11 1 0 -0.683540 -2.310612 2.682794 12 1 0 -1.434162 -3.529531 0.633754 13 1 0 -2.440328 0.033402 2.592515 14 1 0 -2.439633 -2.318859 2.590833 15 6 0 -4.543523 -1.142207 1.036720 16 6 0 -2.696079 -0.363260 -0.120797 17 6 0 -2.695630 -1.918432 -0.121915 18 1 0 -5.614748 -1.142345 0.798999 19 1 0 -2.683124 0.044504 -1.136181 20 1 0 -2.682457 -2.324731 -1.137878 21 1 0 -4.412456 -1.142949 2.131972 22 8 0 -3.943615 0.003739 0.468084 23 8 0 -3.942957 -2.286995 0.466452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339366 0.000000 3 C 2.400492 1.513953 0.000000 4 C 2.872463 2.483872 1.554131 0.000000 5 C 2.483871 2.872458 2.538073 1.554028 0.000000 6 C 1.513956 2.400493 2.591006 2.538076 1.554134 7 H 1.085948 2.142950 3.435749 3.874678 3.324628 8 H 2.142950 1.085950 2.280796 3.324632 3.874673 9 H 3.341640 2.183666 1.093496 2.194194 3.498298 10 H 3.281128 2.763354 2.172358 1.093774 2.197175 11 H 2.763336 3.281104 3.282284 2.197176 1.093774 12 H 2.183665 3.341640 3.684154 3.498298 2.194192 13 H 3.863752 3.431915 2.171602 1.094118 2.202856 14 H 3.431915 3.863752 3.287949 2.202856 1.094118 15 C 4.470258 4.470257 3.367214 3.289737 3.289745 16 C 2.847382 2.454516 1.551301 2.524508 2.964782 17 C 2.454514 2.847384 2.536926 2.964780 2.524509 18 H 5.468127 5.468126 4.355613 4.357125 4.357132 19 H 3.266159 2.737616 2.175646 3.477941 3.972145 20 H 2.737625 3.266173 3.297296 3.972144 3.477941 21 H 4.726765 4.726761 3.546196 2.979158 2.979172 22 O 4.144393 3.756044 2.496481 2.943471 3.496272 23 O 3.756047 4.144397 3.488226 3.496260 2.943468 6 7 8 9 10 6 C 0.000000 7 H 2.280794 0.000000 8 H 3.435752 2.548182 0.000000 9 H 3.684155 4.298004 2.510011 0.000000 10 H 3.282298 4.136117 3.339638 2.499562 0.000000 11 H 2.172354 3.339617 4.136091 4.172531 2.336662 12 H 1.093496 2.510005 4.298003 4.777010 4.172539 13 H 3.287943 4.900135 4.244685 2.511348 1.758516 14 H 2.171605 4.244680 4.900135 4.188517 2.930664 15 C 3.367215 5.450612 5.450614 3.940781 4.355926 16 C 2.536923 3.853686 3.299708 2.181277 3.474009 17 C 1.551294 3.299702 3.853691 3.490995 3.962658 18 H 4.355612 6.414121 6.414124 4.816968 5.406496 19 H 3.297287 4.127175 3.316081 2.479605 4.312013 20 H 2.175642 3.316087 4.127195 4.179274 4.912188 21 H 3.546205 5.724840 5.724837 4.100063 3.946071 22 O 3.488224 5.181768 4.584054 2.804622 3.941641 23 O 2.496478 4.584054 5.181776 4.336907 4.570465 11 12 13 14 15 11 H 0.000000 12 H 2.499553 0.000000 13 H 2.930675 4.188509 0.000000 14 H 1.758518 2.511345 2.352262 0.000000 15 C 4.355938 3.940790 2.868098 2.868123 0.000000 16 C 3.962653 3.490996 2.754054 3.353069 2.315093 17 C 3.474004 2.181279 3.353054 2.754066 2.315097 18 H 5.406508 4.816976 3.830929 3.830953 1.097284 19 H 4.912176 4.179270 3.736609 4.419887 3.096912 20 H 4.312007 2.479609 4.419870 3.736613 3.096903 21 H 3.946093 4.100081 2.342048 2.342082 1.103066 22 O 4.570476 4.336911 2.602683 3.487475 1.412950 23 O 3.941640 2.804627 3.487446 2.602689 1.412949 16 17 18 19 20 16 C 0.000000 17 C 1.555173 0.000000 18 H 3.157788 3.157790 0.000000 19 H 1.094277 2.209527 3.707822 0.000000 20 H 2.209526 1.094272 3.707810 2.369236 0.000000 21 H 2.937487 2.937494 1.795083 3.883485 3.883481 22 O 1.427521 2.366497 2.053216 2.040629 3.097000 23 O 2.366500 1.427528 2.053216 3.097014 2.040627 21 22 23 21 H 0.000000 22 O 2.074422 0.000000 23 O 2.074422 2.290734 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 -2.019493 0.669678 -0.667492 2 6 0 -2.019493 -0.669688 -0.667483 3 6 0 -0.798083 -1.295503 -0.028289 4 6 0 -0.698788 -0.777009 1.433431 5 6 0 -0.698796 0.777019 1.433425 6 6 0 -0.798083 1.295503 -0.028303 7 1 0 -2.825201 1.274084 -1.073462 8 1 0 -2.825204 -1.274098 -1.073446 9 1 0 -0.822201 -2.388506 -0.050595 10 1 0 -1.542952 -1.168328 2.008408 11 1 0 -1.542975 1.168335 2.008381 12 1 0 -0.822211 2.388505 -0.050610 13 1 0 0.211597 -1.176119 1.890603 14 1 0 0.211577 1.176143 1.890605 15 6 0 2.292030 0.000000 0.304878 16 6 0 0.427528 -0.777588 -0.825895 17 6 0 0.427526 0.777585 -0.825899 18 1 0 3.359642 0.000001 0.051425 19 1 0 0.399518 -1.184621 -1.841267 20 1 0 0.399531 1.184615 -1.841269 21 1 0 2.177087 -0.000005 1.401939 22 8 0 1.683482 -1.145366 -0.255688 23 8 0 1.683481 1.145368 -0.255680 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0123799 1.1815706 1.0824513 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 676.9723030726 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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= 225 RedAO= T EigKep= 6.93D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\2\TS_EXO_B3_PRODUCT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000009 0.000275 -0.000002 Ang= 0.03 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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. Keep R1 ints in memory in canonical form, NReq=329173426. 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) = -500.601676740 A.U. after 8 cycles NFock= 8 Conv=0.54D-08 -V/T= 2.0092 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 0.000034602 0.000149600 -0.000023433 2 6 0.000036885 -0.000149330 -0.000024460 3 6 -0.000142527 0.000059955 0.000089259 4 6 0.000016801 0.000056704 0.000010573 5 6 0.000016351 -0.000057060 0.000008961 6 6 -0.000139285 -0.000059757 0.000091068 7 1 0.000055844 -0.000090469 -0.000026879 8 1 0.000054591 0.000090054 -0.000026229 9 1 0.000033793 -0.000079478 -0.000027253 10 1 -0.000066550 -0.000008890 -0.000036487 11 1 -0.000066541 0.000009000 -0.000035870 12 1 0.000033122 0.000079425 -0.000027704 13 1 0.000066503 -0.000007268 -0.000021188 14 1 0.000066456 0.000007293 -0.000021080 15 6 -0.000071296 -0.000000243 0.000179446 16 6 0.000242786 -0.000256667 -0.000015504 17 6 0.000237983 0.000257163 -0.000011162 18 1 0.000098051 0.000000101 0.000069061 19 1 0.000009700 -0.000018289 0.000024445 20 1 0.000010183 0.000017290 0.000021543 21 1 -0.000007366 0.000000046 -0.000122607 22 8 -0.000261346 0.000114030 -0.000036532 23 8 -0.000258740 -0.000113209 -0.000037966 ------------------------------------------------------------------- Cartesian Forces: Max 0.000261346 RMS 0.000097864 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000253389 RMS 0.000044364 Search for a local minimum. Step number 6 out of a maximum of 138 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= -4.18D-06 DEPred=-3.00D-06 R= 1.39D+00 TightC=F SS= 1.41D+00 RLast= 2.79D-02 DXNew= 8.4853D-01 8.3559D-02 Trust test= 1.39D+00 RLast= 2.79D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00352 0.00365 0.00615 0.01096 0.01588 Eigenvalues --- 0.01815 0.01990 0.02932 0.03133 0.03613 Eigenvalues --- 0.04187 0.04418 0.04679 0.04931 0.04997 Eigenvalues --- 0.05177 0.05228 0.05892 0.06537 0.06769 Eigenvalues --- 0.07432 0.07645 0.07761 0.07836 0.08170 Eigenvalues --- 0.08550 0.08699 0.09594 0.10192 0.10266 Eigenvalues --- 0.11818 0.12012 0.12223 0.15340 0.15988 Eigenvalues --- 0.16311 0.19024 0.22528 0.24585 0.24773 Eigenvalues --- 0.25693 0.26002 0.27444 0.27714 0.28675 Eigenvalues --- 0.30112 0.32553 0.32833 0.32905 0.32975 Eigenvalues --- 0.32995 0.33151 0.33805 0.34279 0.34337 Eigenvalues --- 0.34608 0.35864 0.36038 0.36915 0.37950 Eigenvalues --- 0.39416 0.48175 0.52388 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-6.12082103D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.66761 -0.81451 0.11501 0.02911 0.00278 Iteration 1 RMS(Cart)= 0.00215859 RMS(Int)= 0.00000622 Iteration 2 RMS(Cart)= 0.00000712 RMS(Int)= 0.00000257 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000257 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53103 -0.00007 0.00001 -0.00006 -0.00005 2.53099 R2 2.86096 0.00009 -0.00012 0.00032 0.00020 2.86116 R3 2.05214 0.00010 -0.00002 0.00014 0.00012 2.05227 R4 2.86096 0.00009 -0.00012 0.00032 0.00020 2.86116 R5 2.05215 0.00010 -0.00002 0.00014 0.00012 2.05227 R6 2.93688 -0.00005 0.00005 -0.00015 -0.00011 2.93677 R7 2.06641 -0.00008 -0.00001 -0.00009 -0.00010 2.06631 R8 2.93153 -0.00001 0.00009 -0.00014 -0.00005 2.93148 R9 2.93669 0.00002 -0.00022 0.00009 -0.00013 2.93656 R10 2.06693 -0.00007 0.00001 -0.00009 -0.00008 2.06685 R11 2.06758 -0.00007 -0.00007 0.00004 -0.00004 2.06755 R12 2.93689 -0.00005 0.00005 -0.00015 -0.00011 2.93678 R13 2.06693 -0.00007 0.00001 -0.00009 -0.00008 2.06685 R14 2.06758 -0.00007 -0.00008 0.00004 -0.00004 2.06755 R15 2.06641 -0.00008 -0.00001 -0.00009 -0.00010 2.06631 R16 2.93152 -0.00001 0.00010 -0.00015 -0.00005 2.93147 R17 2.07357 -0.00011 -0.00043 -0.00010 -0.00053 2.07303 R18 2.08449 -0.00012 -0.00042 -0.00001 -0.00042 2.08407 R19 2.67009 0.00004 0.00045 -0.00008 0.00037 2.67046 R20 2.67009 0.00004 0.00044 -0.00007 0.00037 2.67045 R21 2.93885 -0.00017 0.00041 -0.00041 0.00000 2.93885 R22 2.06788 -0.00003 -0.00008 -0.00004 -0.00013 2.06776 R23 2.69762 0.00025 0.00007 0.00043 0.00050 2.69813 R24 2.06787 -0.00003 -0.00009 -0.00004 -0.00012 2.06775 R25 2.69764 0.00025 0.00008 0.00043 0.00051 2.69815 A1 1.99695 -0.00002 -0.00002 -0.00005 -0.00007 1.99687 A2 2.16105 0.00005 0.00020 0.00005 0.00025 2.16130 A3 2.12508 -0.00003 -0.00018 0.00001 -0.00018 2.12491 A4 1.99695 -0.00002 -0.00002 -0.00006 -0.00007 1.99687 A5 2.16105 0.00005 0.00020 0.00005 0.00025 2.16130 A6 2.12509 -0.00003 -0.00018 0.00000 -0.00017 2.12491 A7 1.88676 0.00002 -0.00016 0.00009 -0.00007 1.88669 A8 1.96793 -0.00004 0.00001 -0.00017 -0.00016 1.96777 A9 1.85700 0.00001 -0.00028 0.00009 -0.00019 1.85680 A10 1.93271 0.00001 -0.00015 0.00015 0.00000 1.93271 A11 1.89834 0.00000 0.00061 -0.00019 0.00042 1.89876 A12 1.91840 0.00001 -0.00001 0.00003 0.00002 1.91842 A13 1.91094 -0.00001 0.00000 -0.00001 -0.00001 1.91093 A14 1.90260 0.00000 -0.00002 -0.00016 -0.00018 1.90242 A15 1.90124 0.00000 0.00004 0.00009 0.00012 1.90136 A16 1.93667 0.00002 0.00003 0.00007 0.00011 1.93678 A17 1.94420 0.00001 0.00027 -0.00001 0.00025 1.94445 A18 1.86714 -0.00001 -0.00033 0.00002 -0.00031 1.86683 A19 1.91094 -0.00001 0.00000 -0.00001 -0.00001 1.91093 A20 1.93667 0.00002 0.00003 0.00007 0.00011 1.93678 A21 1.94420 0.00001 0.00027 -0.00001 0.00025 1.94445 A22 1.90260 0.00000 -0.00003 -0.00016 -0.00019 1.90241 A23 1.90124 0.00000 0.00004 0.00009 0.00013 1.90137 A24 1.86714 -0.00001 -0.00032 0.00002 -0.00030 1.86684 A25 1.88676 0.00002 -0.00016 0.00009 -0.00007 1.88668 A26 1.96792 -0.00004 0.00001 -0.00017 -0.00016 1.96776 A27 1.85700 0.00001 -0.00028 0.00009 -0.00019 1.85681 A28 1.93271 0.00001 -0.00015 0.00015 0.00000 1.93271 A29 1.89835 0.00000 0.00061 -0.00019 0.00042 1.89876 A30 1.91841 0.00001 -0.00001 0.00003 0.00002 1.91843 A31 1.90828 -0.00002 0.00109 -0.00044 0.00065 1.90892 A32 1.90436 0.00000 -0.00027 -0.00003 -0.00030 1.90406 A33 1.90436 0.00000 -0.00026 -0.00003 -0.00029 1.90407 A34 1.92804 0.00002 -0.00011 0.00053 0.00043 1.92847 A35 1.92804 0.00002 -0.00011 0.00054 0.00043 1.92847 A36 1.89042 -0.00002 -0.00036 -0.00057 -0.00094 1.88948 A37 1.91119 0.00002 -0.00012 0.00008 -0.00004 1.91115 A38 1.90993 -0.00001 0.00002 -0.00034 -0.00033 1.90960 A39 1.98637 0.00001 0.00055 0.00042 0.00097 1.98734 A40 1.95192 -0.00002 0.00028 -0.00015 0.00013 1.95205 A41 1.83137 0.00001 -0.00006 -0.00016 -0.00022 1.83115 A42 1.87269 -0.00001 -0.00066 0.00017 -0.00049 1.87220 A43 1.91119 0.00001 -0.00012 0.00008 -0.00004 1.91115 A44 1.90994 -0.00001 0.00002 -0.00034 -0.00032 1.90962 A45 1.98637 0.00001 0.00054 0.00042 0.00096 1.98732 A46 1.95192 -0.00002 0.00029 -0.00016 0.00013 1.95206 A47 1.83137 0.00001 -0.00006 -0.00016 -0.00022 1.83115 A48 1.87268 -0.00001 -0.00067 0.00018 -0.00049 1.87219 A49 1.90557 -0.00001 -0.00069 -0.00032 -0.00103 1.90454 A50 1.90557 -0.00001 -0.00069 -0.00032 -0.00103 1.90454 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.12619 0.00001 0.00019 0.00002 0.00021 3.12641 D3 -3.12620 -0.00001 -0.00020 -0.00002 -0.00022 -3.12641 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -1.00762 -0.00002 -0.00013 0.00001 -0.00012 -1.00773 D6 3.13309 -0.00002 0.00017 -0.00013 0.00004 3.13313 D7 1.02887 -0.00001 0.00036 -0.00012 0.00023 1.02910 D8 2.11893 -0.00001 0.00007 0.00003 0.00010 2.11903 D9 -0.02354 -0.00001 0.00037 -0.00011 0.00025 -0.02329 D10 -2.12777 0.00000 0.00055 -0.00010 0.00045 -2.12732 D11 1.00762 0.00002 0.00013 -0.00001 0.00012 1.00773 D12 -3.13308 0.00002 -0.00017 0.00013 -0.00004 -3.13312 D13 -1.02886 0.00001 -0.00036 0.00012 -0.00023 -1.02910 D14 -2.11893 0.00001 -0.00007 -0.00003 -0.00010 -2.11903 D15 0.02356 0.00001 -0.00036 0.00011 -0.00025 0.02331 D16 2.12778 0.00000 -0.00055 0.00010 -0.00045 2.12733 D17 -0.95571 -0.00002 -0.00012 -0.00002 -0.00015 -0.95586 D18 1.16585 -0.00001 -0.00009 -0.00004 -0.00013 1.16571 D19 -3.08568 -0.00002 -0.00047 -0.00006 -0.00053 -3.08621 D20 -3.11953 0.00001 0.00007 0.00003 0.00010 -3.11943 D21 -0.99798 0.00002 0.00010 0.00001 0.00011 -0.99786 D22 1.03369 0.00001 -0.00028 0.00000 -0.00028 1.03340 D23 1.05379 -0.00001 -0.00022 0.00002 -0.00019 1.05360 D24 -3.10784 0.00000 -0.00019 0.00001 -0.00018 -3.10802 D25 -1.07617 -0.00001 -0.00057 -0.00001 -0.00058 -1.07675 D26 0.97478 0.00001 0.00027 -0.00003 0.00024 0.97501 D27 -1.17048 0.00003 -0.00001 0.00033 0.00032 -1.17016 D28 3.01799 0.00004 0.00046 0.00008 0.00054 3.01853 D29 -1.05394 -0.00001 0.00030 -0.00009 0.00021 -1.05373 D30 3.08399 0.00001 0.00002 0.00028 0.00029 3.08428 D31 0.98927 0.00002 0.00049 0.00003 0.00051 0.98978 D32 3.11060 -0.00002 0.00010 -0.00017 -0.00006 3.11054 D33 0.96535 -0.00001 -0.00018 0.00020 0.00002 0.96537 D34 -1.12937 0.00001 0.00029 -0.00005 0.00024 -1.12913 D35 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 D36 2.10089 0.00000 -0.00002 -0.00015 -0.00017 2.10072 D37 -2.10402 0.00000 -0.00023 -0.00008 -0.00031 -2.10434 D38 -2.10092 0.00000 0.00000 0.00017 0.00017 -2.10075 D39 -0.00002 0.00000 -0.00002 0.00001 -0.00001 -0.00002 D40 2.07826 0.00000 -0.00022 0.00008 -0.00015 2.07811 D41 2.10400 0.00000 0.00021 0.00010 0.00031 2.10431 D42 -2.07829 0.00000 0.00020 -0.00006 0.00014 -2.07815 D43 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 D44 0.95573 0.00002 0.00013 0.00001 0.00014 0.95587 D45 3.11954 -0.00001 -0.00006 -0.00004 -0.00010 3.11943 D46 -1.05378 0.00001 0.00023 -0.00004 0.00019 -1.05359 D47 -1.16583 0.00001 0.00011 0.00003 0.00014 -1.16569 D48 0.99798 -0.00002 -0.00009 -0.00002 -0.00011 0.99787 D49 3.10785 0.00000 0.00020 -0.00002 0.00018 3.10803 D50 3.08569 0.00002 0.00049 0.00004 0.00053 3.08622 D51 -1.03369 0.00000 0.00029 -0.00001 0.00029 -1.03340 D52 1.07619 0.00001 0.00058 0.00000 0.00058 1.07677 D53 -0.97478 -0.00001 -0.00026 0.00003 -0.00023 -0.97501 D54 1.17049 -0.00003 0.00003 -0.00034 -0.00030 1.17019 D55 -3.01798 -0.00004 -0.00045 -0.00008 -0.00053 -3.01851 D56 1.05394 0.00001 -0.00030 0.00009 -0.00021 1.05373 D57 -3.08398 -0.00001 0.00000 -0.00028 -0.00028 -3.08426 D58 -0.98926 -0.00002 -0.00048 -0.00003 -0.00051 -0.98977 D59 -3.11060 0.00002 -0.00010 0.00017 0.00007 -3.11054 D60 -0.96534 0.00001 0.00020 -0.00020 0.00000 -0.96534 D61 1.12938 -0.00001 -0.00028 0.00005 -0.00023 1.12915 D62 -2.39688 -0.00004 -0.00433 -0.00364 -0.00797 -2.40485 D63 1.78801 -0.00003 -0.00544 -0.00340 -0.00884 1.77917 D64 -0.32579 -0.00004 -0.00501 -0.00402 -0.00903 -0.33482 D65 2.39687 0.00004 0.00431 0.00364 0.00795 2.40483 D66 -1.78801 0.00003 0.00543 0.00340 0.00883 -1.77918 D67 0.32579 0.00004 0.00499 0.00403 0.00902 0.33481 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 -2.12016 0.00001 -0.00014 0.00049 0.00035 -2.11981 D70 2.13848 0.00003 0.00054 0.00045 0.00099 2.13947 D71 2.12014 -0.00001 0.00012 -0.00048 -0.00036 2.11978 D72 -0.00002 0.00000 -0.00002 0.00000 -0.00001 -0.00003 D73 -2.02456 0.00001 0.00066 -0.00004 0.00063 -2.02393 D74 -2.13849 -0.00003 -0.00056 -0.00044 -0.00100 -2.13950 D75 2.02454 -0.00001 -0.00070 0.00004 -0.00065 2.02388 D76 -0.00001 0.00000 -0.00002 0.00000 -0.00001 -0.00002 D77 -1.89380 0.00000 0.00286 0.00220 0.00506 -1.88874 D78 0.19521 0.00003 0.00299 0.00242 0.00541 0.20062 D79 2.27377 0.00001 0.00296 0.00225 0.00521 2.27898 D80 1.89381 0.00000 -0.00284 -0.00220 -0.00505 1.88877 D81 -0.19519 -0.00003 -0.00296 -0.00243 -0.00539 -0.20058 D82 -2.27376 -0.00001 -0.00295 -0.00225 -0.00520 -2.27895 Item Value Threshold Converged? Maximum Force 0.000253 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.017484 0.001800 NO RMS Displacement 0.002160 0.001200 NO Predicted change in Energy=-1.412702D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.246762 -1.809895 0.001231 2 6 0 -0.247149 -0.470556 0.002199 3 6 0 -1.459742 0.154383 0.659046 4 6 0 -1.538068 -0.365148 2.121612 5 6 0 -1.537612 -1.919106 2.120491 6 6 0 -1.458996 -2.436484 0.657175 7 1 0 0.553145 -2.414034 -0.416606 8 1 0 0.552415 0.134644 -0.414762 9 1 0 -1.436155 1.247354 0.637176 10 1 0 -0.685891 0.026109 2.684607 11 1 0 -0.685193 -2.310675 2.682901 12 1 0 -1.434770 -3.529408 0.633736 13 1 0 -2.441714 0.033618 2.592208 14 1 0 -2.441017 -2.319079 2.590526 15 6 0 -4.541452 -1.142206 1.037853 16 6 0 -2.696059 -0.363259 -0.121992 17 6 0 -2.695609 -1.918433 -0.123110 18 1 0 -5.613793 -1.142348 0.806554 19 1 0 -2.681773 0.044612 -1.137243 20 1 0 -2.681117 -2.324843 -1.138940 21 1 0 -4.403203 -1.142937 2.131996 22 8 0 -3.945048 0.003509 0.464594 23 8 0 -3.944384 -2.286761 0.462980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339340 0.000000 3 C 2.400506 1.514060 0.000000 4 C 2.872417 2.483846 1.554073 0.000000 5 C 2.483845 2.872413 2.537960 1.553959 0.000000 6 C 1.514063 2.400508 2.590867 2.537964 1.554077 7 H 1.086012 2.143123 3.435914 3.874746 3.324617 8 H 2.143121 1.086013 2.280839 3.324620 3.874740 9 H 3.341535 2.183608 1.093445 2.194105 3.498141 10 H 3.280892 2.763057 2.172140 1.093732 2.197161 11 H 2.763034 3.280866 3.282137 2.197161 1.093732 12 H 2.183609 3.341536 3.683963 3.498141 2.194104 13 H 3.863873 3.431975 2.171628 1.094098 2.202963 14 H 3.431978 3.863875 3.288089 2.202963 1.094098 15 C 4.468194 4.468192 3.364755 3.286133 3.286143 16 C 2.847278 2.454403 1.551275 2.524817 2.965027 17 C 2.454403 2.847281 2.536868 2.965025 2.524818 18 H 5.468014 5.468012 4.354240 4.352580 4.352589 19 H 3.265669 2.736992 2.175331 3.477945 3.972169 20 H 2.737013 3.265698 3.297131 3.972174 3.477947 21 H 4.718156 4.718148 3.537879 2.968849 2.968869 22 O 4.144931 3.756728 2.497463 2.945364 3.497740 23 O 3.756730 4.144934 3.488707 3.497716 2.945346 6 7 8 9 10 6 C 0.000000 7 H 2.280837 0.000000 8 H 3.435916 2.548679 0.000000 9 H 3.683963 4.298085 2.509802 0.000000 10 H 3.282154 4.136065 3.339352 2.499262 0.000000 11 H 2.172133 3.339327 4.136034 4.172350 2.336785 12 H 1.093445 2.509797 4.298085 4.776764 4.172361 13 H 3.288083 4.900320 4.244630 2.511266 1.758268 14 H 2.171634 4.244627 4.900321 4.188648 2.930738 15 C 3.364759 5.448662 5.448662 3.938707 4.352254 16 C 2.536865 3.853544 3.299424 2.181231 3.474101 17 C 1.551269 3.299419 3.853550 3.490912 3.962762 18 H 4.354243 6.414392 6.414393 4.815810 5.401536 19 H 3.297113 4.126615 3.315125 2.479257 4.311661 20 H 2.175333 3.315142 4.126649 4.179128 4.911966 21 H 3.537897 5.716331 5.716322 4.092842 3.935792 22 O 3.488711 5.182158 4.584499 2.805615 3.943484 23 O 2.497456 4.584500 5.182165 4.337226 4.571955 11 12 13 14 15 11 H 0.000000 12 H 2.499251 0.000000 13 H 2.930750 4.188640 0.000000 14 H 1.758272 2.511266 2.352698 0.000000 15 C 4.352268 3.938720 2.864871 2.864900 0.000000 16 C 3.962756 3.490913 2.754829 3.353809 2.314622 17 C 3.474094 2.181232 3.353792 2.754843 2.314627 18 H 5.401551 4.815823 3.825381 3.825410 1.097002 19 H 4.911945 4.179115 3.737186 4.420550 3.098062 20 H 4.311656 2.479261 4.420534 3.737191 3.098048 21 H 3.935824 4.092875 2.333135 2.333181 1.102843 22 O 4.571978 4.337235 2.605314 3.489429 1.413148 23 O 3.943469 2.805618 3.489383 2.605305 1.413143 16 17 18 19 20 16 C 0.000000 17 C 1.555174 0.000000 18 H 3.159485 3.159490 0.000000 19 H 1.094211 2.209570 3.712675 0.000000 20 H 2.209574 1.094207 3.712658 2.369455 0.000000 21 H 2.933036 2.933048 1.795083 3.880917 3.880915 22 O 1.427787 2.366506 2.052958 2.040450 3.096783 23 O 2.366510 1.427798 2.052961 3.096805 2.040452 21 22 23 21 H 0.000000 22 O 2.074723 0.000000 23 O 2.074720 2.290271 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 -2.019315 0.669657 -0.667348 2 6 0 -2.019312 -0.669683 -0.667329 3 6 0 -0.797732 -1.295434 -0.028145 4 6 0 -0.698566 -0.776962 1.433531 5 6 0 -0.698576 0.776996 1.433511 6 6 0 -0.797736 1.295433 -0.028181 7 1 0 -2.824875 1.274321 -1.073400 8 1 0 -2.824875 -1.274358 -1.073361 9 1 0 -0.821950 -2.388383 -0.050449 10 1 0 -1.542807 -1.168374 2.008252 11 1 0 -1.542836 1.168411 2.008202 12 1 0 -0.821967 2.388381 -0.050506 13 1 0 0.211530 -1.176320 1.891014 14 1 0 0.211507 1.176377 1.890998 15 6 0 2.289414 0.000003 0.307932 16 6 0 0.427563 -0.777594 -0.826233 17 6 0 0.427560 0.777580 -0.826250 18 1 0 3.358374 0.000001 0.061483 19 1 0 0.398793 -1.184741 -1.841468 20 1 0 0.398816 1.184714 -1.841487 21 1 0 2.166660 -0.000002 1.403922 22 8 0 1.684618 -1.145136 -0.257637 23 8 0 1.684612 1.145136 -0.257629 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0119222 1.1816864 1.0827785 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 676.9827840323 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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= 225 RedAO= T EigKep= 6.94D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\2\TS_EXO_B3_PRODUCT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000004 0.000081 0.000000 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=329173426. 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) = -500.601678664 A.U. after 8 cycles NFock= 8 Conv=0.26D-08 -V/T= 2.0092 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 0.000021492 0.000084266 -0.000017803 2 6 0.000023375 -0.000084835 -0.000018369 3 6 -0.000118488 0.000052444 0.000074747 4 6 0.000028263 0.000087162 0.000014063 5 6 0.000028798 -0.000087479 0.000012385 6 6 -0.000116000 -0.000051373 0.000075876 7 1 0.000033140 -0.000051175 -0.000012719 8 1 0.000032201 0.000051158 -0.000012375 9 1 0.000027617 -0.000046618 -0.000023283 10 1 -0.000034000 -0.000019171 -0.000014333 11 1 -0.000034324 0.000019243 -0.000013425 12 1 0.000027184 0.000046501 -0.000023658 13 1 0.000044136 -0.000013400 -0.000021143 14 1 0.000044155 0.000013200 -0.000021164 15 6 0.000114860 0.000001655 -0.000149155 16 6 0.000147663 -0.000211689 -0.000018189 17 6 0.000141889 0.000210989 -0.000012293 18 1 -0.000000536 -0.000000364 0.000071444 19 1 -0.000019460 -0.000014147 0.000008439 20 1 -0.000018845 0.000013734 0.000006291 21 1 -0.000035697 -0.000000022 -0.000017378 22 8 -0.000170499 0.000042840 0.000057578 23 8 -0.000166924 -0.000042918 0.000054464 ------------------------------------------------------------------- Cartesian Forces: Max 0.000211689 RMS 0.000070469 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000134841 RMS 0.000027335 Search for a local minimum. Step number 7 out of a maximum of 138 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= -1.92D-06 DEPred=-1.41D-06 R= 1.36D+00 TightC=F SS= 1.41D+00 RLast= 2.50D-02 DXNew= 8.4853D-01 7.5062D-02 Trust test= 1.36D+00 RLast= 2.50D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00331 0.00365 0.00615 0.01096 0.01589 Eigenvalues --- 0.01815 0.01989 0.02930 0.03132 0.03614 Eigenvalues --- 0.04187 0.04418 0.04625 0.04931 0.04999 Eigenvalues --- 0.05179 0.05191 0.05942 0.06537 0.06764 Eigenvalues --- 0.07437 0.07645 0.07762 0.07869 0.08162 Eigenvalues --- 0.08603 0.08715 0.09730 0.10257 0.10550 Eigenvalues --- 0.11810 0.12023 0.12217 0.14883 0.15988 Eigenvalues --- 0.16315 0.19020 0.21209 0.24740 0.24778 Eigenvalues --- 0.25692 0.26099 0.27443 0.27630 0.28533 Eigenvalues --- 0.30152 0.32833 0.32849 0.32975 0.32995 Eigenvalues --- 0.33039 0.33171 0.33809 0.34177 0.34286 Eigenvalues --- 0.34338 0.36015 0.36101 0.36915 0.37226 Eigenvalues --- 0.39400 0.41403 0.51982 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-2.41163947D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.27562 -0.21637 -0.27270 0.18844 0.02502 Iteration 1 RMS(Cart)= 0.00038722 RMS(Int)= 0.00000139 Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000137 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53099 -0.00004 -0.00002 -0.00004 -0.00006 2.53093 R2 2.86116 0.00005 0.00019 0.00010 0.00030 2.86146 R3 2.05227 0.00006 0.00016 -0.00001 0.00016 2.05242 R4 2.86116 0.00005 0.00019 0.00011 0.00030 2.86146 R5 2.05227 0.00006 0.00016 -0.00001 0.00016 2.05242 R6 2.93677 -0.00003 -0.00010 -0.00003 -0.00013 2.93664 R7 2.06631 -0.00005 -0.00014 0.00000 -0.00014 2.06617 R8 2.93148 0.00001 -0.00004 -0.00003 -0.00007 2.93141 R9 2.93656 0.00004 0.00002 0.00014 0.00016 2.93672 R10 2.06685 -0.00004 -0.00013 0.00002 -0.00012 2.06674 R11 2.06755 -0.00005 -0.00016 0.00003 -0.00012 2.06742 R12 2.93678 -0.00003 -0.00010 -0.00003 -0.00013 2.93665 R13 2.06685 -0.00004 -0.00013 0.00002 -0.00012 2.06674 R14 2.06755 -0.00005 -0.00016 0.00003 -0.00012 2.06742 R15 2.06631 -0.00005 -0.00014 0.00000 -0.00014 2.06617 R16 2.93147 0.00002 -0.00004 -0.00003 -0.00007 2.93141 R17 2.07303 -0.00001 -0.00023 0.00011 -0.00011 2.07292 R18 2.08407 -0.00002 -0.00030 0.00019 -0.00010 2.08397 R19 2.67046 -0.00006 0.00014 -0.00021 -0.00007 2.67039 R20 2.67045 -0.00006 0.00014 -0.00021 -0.00007 2.67038 R21 2.93885 -0.00013 -0.00057 -0.00005 -0.00062 2.93823 R22 2.06776 -0.00001 -0.00006 0.00000 -0.00006 2.06770 R23 2.69813 0.00013 0.00043 0.00003 0.00045 2.69858 R24 2.06775 -0.00001 -0.00005 0.00000 -0.00005 2.06770 R25 2.69815 0.00013 0.00042 0.00002 0.00044 2.69859 A1 1.99687 -0.00001 -0.00008 0.00001 -0.00006 1.99681 A2 2.16130 0.00003 0.00029 -0.00003 0.00026 2.16157 A3 2.12491 -0.00002 -0.00021 0.00001 -0.00020 2.12471 A4 1.99687 -0.00001 -0.00008 0.00002 -0.00006 1.99681 A5 2.16130 0.00003 0.00029 -0.00003 0.00027 2.16156 A6 2.12491 -0.00002 -0.00022 0.00001 -0.00020 2.12471 A7 1.88669 0.00000 -0.00007 -0.00007 -0.00014 1.88655 A8 1.96777 -0.00002 -0.00030 -0.00005 -0.00035 1.96741 A9 1.85680 -0.00001 -0.00007 -0.00006 -0.00013 1.85668 A10 1.93271 0.00000 0.00014 0.00007 0.00022 1.93293 A11 1.89876 0.00002 0.00022 0.00007 0.00029 1.89905 A12 1.91842 0.00001 0.00008 0.00003 0.00011 1.91853 A13 1.91093 -0.00001 -0.00004 0.00000 -0.00004 1.91089 A14 1.90242 0.00001 0.00004 0.00003 0.00006 1.90248 A15 1.90136 0.00000 -0.00002 0.00004 0.00002 1.90139 A16 1.93678 0.00001 0.00006 -0.00008 -0.00002 1.93676 A17 1.94445 0.00000 0.00010 -0.00005 0.00004 1.94450 A18 1.86683 0.00000 -0.00013 0.00007 -0.00006 1.86677 A19 1.91093 -0.00001 -0.00004 0.00000 -0.00004 1.91089 A20 1.93678 0.00001 0.00005 -0.00008 -0.00003 1.93676 A21 1.94445 0.00000 0.00010 -0.00005 0.00004 1.94450 A22 1.90241 0.00001 0.00004 0.00003 0.00007 1.90248 A23 1.90137 0.00000 -0.00002 0.00004 0.00002 1.90139 A24 1.86684 0.00000 -0.00013 0.00006 -0.00007 1.86677 A25 1.88668 0.00000 -0.00007 -0.00006 -0.00013 1.88655 A26 1.96776 -0.00002 -0.00029 -0.00005 -0.00035 1.96741 A27 1.85681 -0.00001 -0.00007 -0.00005 -0.00013 1.85668 A28 1.93271 0.00000 0.00015 0.00007 0.00022 1.93293 A29 1.89876 0.00002 0.00022 0.00007 0.00029 1.89905 A30 1.91843 0.00001 0.00008 0.00003 0.00010 1.91853 A31 1.90892 -0.00005 0.00004 -0.00043 -0.00040 1.90853 A32 1.90406 0.00001 0.00009 0.00001 0.00010 1.90416 A33 1.90407 0.00001 0.00009 0.00000 0.00010 1.90416 A34 1.92847 0.00000 -0.00006 0.00008 0.00003 1.92849 A35 1.92847 0.00000 -0.00006 0.00008 0.00003 1.92849 A36 1.88948 0.00004 -0.00011 0.00026 0.00015 1.88964 A37 1.91115 0.00001 0.00006 0.00004 0.00009 1.91124 A38 1.90960 0.00000 -0.00002 0.00000 -0.00002 1.90958 A39 1.98734 0.00001 0.00020 0.00012 0.00032 1.98766 A40 1.95205 -0.00001 -0.00016 0.00008 -0.00008 1.95197 A41 1.83115 0.00001 0.00008 0.00002 0.00010 1.83125 A42 1.87220 -0.00002 -0.00016 -0.00025 -0.00042 1.87178 A43 1.91115 0.00001 0.00006 0.00004 0.00009 1.91124 A44 1.90962 0.00000 -0.00002 0.00000 -0.00003 1.90959 A45 1.98732 0.00001 0.00020 0.00013 0.00033 1.98765 A46 1.95206 -0.00001 -0.00016 0.00007 -0.00008 1.95197 A47 1.83115 0.00001 0.00008 0.00002 0.00010 1.83125 A48 1.87219 -0.00002 -0.00016 -0.00025 -0.00041 1.87178 A49 1.90454 -0.00003 -0.00025 -0.00028 -0.00052 1.90402 A50 1.90454 -0.00003 -0.00025 -0.00028 -0.00052 1.90402 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.12641 0.00001 -0.00010 -0.00003 -0.00012 3.12628 D3 -3.12641 -0.00001 0.00010 0.00003 0.00013 -3.12629 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -1.00773 -0.00002 -0.00016 -0.00004 -0.00019 -1.00793 D6 3.13313 -0.00001 -0.00010 -0.00005 -0.00015 3.13298 D7 1.02910 -0.00001 0.00003 -0.00001 0.00001 1.02911 D8 2.11903 -0.00001 -0.00025 -0.00007 -0.00031 2.11872 D9 -0.02329 -0.00001 -0.00019 -0.00008 -0.00027 -0.02356 D10 -2.12732 0.00000 -0.00006 -0.00004 -0.00011 -2.12743 D11 1.00773 0.00002 0.00016 0.00004 0.00019 1.00793 D12 -3.13312 0.00001 0.00009 0.00005 0.00014 -3.13298 D13 -1.02910 0.00001 -0.00003 0.00002 -0.00001 -1.02911 D14 -2.11903 0.00001 0.00025 0.00006 0.00031 -2.11872 D15 0.02331 0.00001 0.00018 0.00007 0.00026 0.02357 D16 2.12733 0.00000 0.00006 0.00004 0.00010 2.12743 D17 -0.95586 -0.00002 -0.00017 -0.00002 -0.00020 -0.95606 D18 1.16571 -0.00001 -0.00011 -0.00011 -0.00021 1.16550 D19 -3.08621 -0.00001 -0.00026 0.00001 -0.00024 -3.08645 D20 -3.11943 0.00000 0.00015 0.00004 0.00019 -3.11924 D21 -0.99786 0.00001 0.00022 -0.00004 0.00018 -0.99768 D22 1.03340 0.00001 0.00007 0.00008 0.00015 1.03355 D23 1.05360 -0.00002 -0.00018 -0.00009 -0.00027 1.05333 D24 -3.10802 -0.00001 -0.00011 -0.00017 -0.00028 -3.10830 D25 -1.07675 -0.00001 -0.00026 -0.00005 -0.00031 -1.07706 D26 0.97501 0.00001 0.00011 -0.00001 0.00010 0.97512 D27 -1.17016 0.00001 0.00028 -0.00013 0.00015 -1.17001 D28 3.01853 0.00003 0.00037 0.00012 0.00049 3.01901 D29 -1.05373 0.00000 0.00012 0.00007 0.00018 -1.05355 D30 3.08428 0.00001 0.00029 -0.00005 0.00023 3.08451 D31 0.98978 0.00002 0.00038 0.00019 0.00057 0.99035 D32 3.11054 -0.00002 -0.00025 -0.00009 -0.00034 3.11020 D33 0.96537 -0.00001 -0.00008 -0.00021 -0.00029 0.96508 D34 -1.12913 0.00000 0.00001 0.00004 0.00005 -1.12908 D35 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D36 2.10072 0.00001 0.00006 -0.00001 0.00005 2.10077 D37 -2.10434 0.00001 0.00000 -0.00002 -0.00002 -2.10436 D38 -2.10075 -0.00001 -0.00005 0.00002 -0.00003 -2.10078 D39 -0.00002 0.00000 0.00001 0.00001 0.00002 -0.00001 D40 2.07811 0.00000 -0.00006 0.00000 -0.00006 2.07805 D41 2.10431 -0.00001 0.00001 0.00002 0.00003 2.10435 D42 -2.07815 0.00000 0.00007 0.00001 0.00008 -2.07807 D43 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D44 0.95587 0.00002 0.00017 0.00002 0.00019 0.95606 D45 3.11943 0.00000 -0.00015 -0.00004 -0.00019 3.11924 D46 -1.05359 0.00002 0.00018 0.00009 0.00026 -1.05332 D47 -1.16569 0.00001 0.00010 0.00010 0.00020 -1.16549 D48 0.99787 -0.00001 -0.00022 0.00004 -0.00018 0.99769 D49 3.10803 0.00001 0.00011 0.00016 0.00027 3.10831 D50 3.08622 0.00001 0.00025 -0.00002 0.00023 3.08646 D51 -1.03340 -0.00001 -0.00007 -0.00008 -0.00015 -1.03355 D52 1.07677 0.00001 0.00026 0.00004 0.00030 1.07707 D53 -0.97501 -0.00001 -0.00011 0.00000 -0.00010 -0.97511 D54 1.17019 -0.00001 -0.00028 0.00012 -0.00016 1.17002 D55 -3.01851 -0.00003 -0.00037 -0.00012 -0.00050 -3.01900 D56 1.05373 0.00000 -0.00012 -0.00006 -0.00018 1.05355 D57 -3.08426 -0.00001 -0.00029 0.00005 -0.00024 -3.08450 D58 -0.98977 -0.00002 -0.00038 -0.00019 -0.00057 -0.99034 D59 -3.11054 0.00002 0.00025 0.00009 0.00034 -3.11020 D60 -0.96534 0.00001 0.00008 0.00020 0.00028 -0.96507 D61 1.12915 0.00000 -0.00001 -0.00004 -0.00006 1.12909 D62 -2.40485 -0.00005 -0.00118 -0.00086 -0.00204 -2.40689 D63 1.77917 0.00001 -0.00125 -0.00039 -0.00164 1.77753 D64 -0.33482 -0.00001 -0.00108 -0.00070 -0.00178 -0.33660 D65 2.40483 0.00005 0.00118 0.00087 0.00205 2.40688 D66 -1.77918 -0.00001 0.00125 0.00039 0.00164 -1.77754 D67 0.33481 0.00001 0.00108 0.00071 0.00179 0.33660 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 -2.11981 0.00000 0.00009 -0.00007 0.00002 -2.11978 D70 2.13947 0.00002 0.00032 0.00018 0.00050 2.13997 D71 2.11978 0.00000 -0.00009 0.00007 -0.00001 2.11976 D72 -0.00003 0.00000 0.00001 0.00001 0.00001 -0.00001 D73 -2.02393 0.00002 0.00023 0.00026 0.00049 -2.02345 D74 -2.13950 -0.00002 -0.00031 -0.00018 -0.00049 -2.13999 D75 2.02388 -0.00002 -0.00022 -0.00024 -0.00046 2.02342 D76 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D77 -1.88874 -0.00002 0.00041 0.00025 0.00066 -1.88808 D78 0.20062 0.00000 0.00065 0.00037 0.00102 0.20164 D79 2.27898 -0.00002 0.00043 0.00035 0.00078 2.27976 D80 1.88877 0.00002 -0.00042 -0.00026 -0.00067 1.88809 D81 -0.20058 0.00000 -0.00065 -0.00038 -0.00103 -0.20162 D82 -2.27895 0.00002 -0.00043 -0.00036 -0.00079 -2.27974 Item Value Threshold Converged? Maximum Force 0.000135 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.002321 0.001800 NO RMS Displacement 0.000387 0.001200 YES Predicted change in Energy=-3.048794D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.246815 -1.809881 0.001353 2 6 0 -0.247201 -0.470573 0.002319 3 6 0 -1.459996 0.154344 0.659178 4 6 0 -1.538044 -0.365103 2.121715 5 6 0 -1.537592 -1.919148 2.120596 6 6 0 -1.459249 -2.436444 0.657311 7 1 0 0.553091 -2.414305 -0.416291 8 1 0 0.552357 0.134912 -0.414453 9 1 0 -1.436203 1.247232 0.637034 10 1 0 -0.685822 0.026105 2.684554 11 1 0 -0.685137 -2.310670 2.682864 12 1 0 -1.434823 -3.529285 0.633595 13 1 0 -2.441517 0.033685 2.592472 14 1 0 -2.440829 -2.319140 2.590784 15 6 0 -4.541339 -1.142208 1.037587 16 6 0 -2.696086 -0.363422 -0.122062 17 6 0 -2.695637 -1.918268 -0.123179 18 1 0 -5.613940 -1.142352 0.807782 19 1 0 -2.681584 0.044358 -1.137314 20 1 0 -2.680916 -2.324583 -1.139014 21 1 0 -4.402018 -1.142946 2.131539 22 8 0 -3.945655 0.003543 0.463746 23 8 0 -3.944992 -2.286794 0.462118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339309 0.000000 3 C 2.400567 1.514218 0.000000 4 C 2.872384 2.483796 1.554005 0.000000 5 C 2.483795 2.872382 2.537939 1.554045 0.000000 6 C 1.514219 2.400568 2.590789 2.537940 1.554006 7 H 1.086096 2.143314 3.436147 3.874732 3.324445 8 H 2.143313 1.086096 2.280927 3.324446 3.874729 9 H 3.341358 2.183447 1.093372 2.194146 3.498171 10 H 3.280723 2.762873 2.172082 1.093670 2.197173 11 H 2.762864 3.280712 3.282074 2.197173 1.093670 12 H 2.183448 3.341359 3.683804 3.498172 2.194146 13 H 3.863852 3.431937 2.171536 1.094033 2.203022 14 H 3.431938 3.863853 3.288047 2.203022 1.094033 15 C 4.467942 4.467941 3.364359 3.286184 3.286189 16 C 2.847175 2.454382 1.551236 2.524995 2.965115 17 C 2.454381 2.847176 2.536654 2.965112 2.524994 18 H 5.468268 5.468267 4.354165 4.352409 4.352414 19 H 3.265405 2.736812 2.175260 3.478018 3.972159 20 H 2.736824 3.265420 3.296850 3.972162 3.478020 21 H 4.716801 4.716796 3.536424 2.967740 2.967751 22 O 4.145327 3.757162 2.497886 2.946413 3.498666 23 O 3.757162 4.145327 3.489010 3.498651 2.946403 6 7 8 9 10 6 C 0.000000 7 H 2.280926 0.000000 8 H 3.436148 2.549218 0.000000 9 H 3.683804 4.298097 2.509432 0.000000 10 H 3.282081 4.135910 3.338978 2.499313 0.000000 11 H 2.172080 3.338968 4.135896 4.172313 2.336776 12 H 1.093371 2.509431 4.298096 4.776519 4.172318 13 H 3.288045 4.900305 4.244423 2.511393 1.758124 14 H 2.171538 4.244422 4.900304 4.188726 2.930702 15 C 3.364362 5.448413 5.448412 3.938494 4.352295 16 C 2.536653 3.853549 3.299426 2.181224 3.474189 17 C 1.551234 3.299424 3.853551 3.490629 3.962740 18 H 4.354167 6.414709 6.414708 4.815885 5.401288 19 H 3.296841 4.126502 3.314982 2.479151 4.311621 20 H 2.175262 3.314993 4.126519 4.178698 4.911803 21 H 3.536435 5.714971 5.714965 4.091766 3.934795 22 O 3.489014 5.182583 4.584823 2.806090 3.944491 23 O 2.497882 4.584824 5.182585 4.337506 4.572846 11 12 13 14 15 11 H 0.000000 12 H 2.499311 0.000000 13 H 2.930707 4.188722 0.000000 14 H 1.758126 2.511392 2.352826 0.000000 15 C 4.352302 3.938501 2.865248 2.865263 0.000000 16 C 3.962739 3.490629 2.755213 3.354031 2.314358 17 C 3.474186 2.181223 3.354022 2.755217 2.314360 18 H 5.401297 4.815892 3.825239 3.825253 1.096943 19 H 4.911794 4.178691 3.737519 4.420723 3.097873 20 H 4.311621 2.479152 4.420716 3.737521 3.097866 21 H 3.934812 4.091785 2.332484 2.332509 1.102789 22 O 4.572860 4.337511 2.606687 3.490508 1.413109 23 O 3.944483 2.806090 3.490483 2.606678 1.413106 16 17 18 19 20 16 C 0.000000 17 C 1.554847 0.000000 18 H 3.159939 3.159941 0.000000 19 H 1.094180 2.209201 3.713541 0.000000 20 H 2.209203 1.094180 3.713531 2.368942 0.000000 21 H 2.931993 2.931998 1.794740 3.880075 3.880074 22 O 1.428026 2.366513 2.052952 2.040327 3.096543 23 O 2.366515 1.428031 2.052953 3.096554 2.040328 21 22 23 21 H 0.000000 22 O 2.074666 0.000000 23 O 2.074664 2.290338 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 -2.019181 0.669646 -0.667740 2 6 0 -2.019179 -0.669663 -0.667728 3 6 0 -0.797601 -1.295395 -0.028147 4 6 0 -0.699179 -0.777011 1.433538 5 6 0 -0.699185 0.777034 1.433525 6 6 0 -0.797604 1.295394 -0.028170 7 1 0 -2.824606 1.274596 -1.073854 8 1 0 -2.824604 -1.274622 -1.073830 9 1 0 -0.822022 -2.388260 -0.050734 10 1 0 -1.543652 -1.168375 2.007833 11 1 0 -1.543667 1.168401 2.007805 12 1 0 -0.822032 2.388259 -0.050773 13 1 0 0.210599 -1.176394 1.891473 14 1 0 0.210587 1.176432 1.891459 15 6 0 2.289065 0.000003 0.308527 16 6 0 0.427720 -0.777428 -0.826041 17 6 0 0.427717 0.777418 -0.826052 18 1 0 3.358386 0.000002 0.063910 19 1 0 0.399058 -1.184481 -1.841284 20 1 0 0.399069 1.184461 -1.841298 21 1 0 2.164887 0.000002 1.404302 22 8 0 1.685162 -1.145169 -0.257831 23 8 0 1.685157 1.145169 -0.257829 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0118448 1.1815348 1.0827002 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 676.9670095165 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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= 225 RedAO= T EigKep= 6.94D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\2\TS_EXO_B3_PRODUCT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000002 0.000110 0.000000 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=329173426. 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) = -500.601679113 A.U. after 6 cycles NFock= 6 Conv=0.93D-08 -V/T= 2.0092 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 0.000010711 0.000014044 -0.000010677 2 6 0.000011130 -0.000014341 -0.000010773 3 6 -0.000033839 0.000004706 0.000019566 4 6 0.000006079 0.000032661 -0.000008028 5 6 0.000006296 -0.000032726 -0.000008613 6 6 -0.000032924 -0.000004324 0.000019933 7 1 -0.000001748 -0.000004062 0.000001464 8 1 -0.000001866 0.000004207 0.000001471 9 1 0.000004236 -0.000000531 -0.000005057 10 1 0.000000616 -0.000005992 0.000000497 11 1 0.000000447 0.000006004 0.000000747 12 1 0.000004122 0.000000469 -0.000005160 13 1 -0.000000579 -0.000007213 -0.000000336 14 1 -0.000000639 0.000007091 -0.000000279 15 6 0.000040558 0.000001145 -0.000056663 16 6 0.000053393 -0.000038075 -0.000022087 17 6 0.000050805 0.000037552 -0.000020469 18 1 -0.000022199 -0.000000224 0.000020491 19 1 0.000000553 -0.000002320 -0.000001889 20 1 0.000000932 0.000002315 -0.000002122 21 1 -0.000011472 -0.000000015 0.000026114 22 8 -0.000043124 -0.000030585 0.000031700 23 8 -0.000041489 0.000030217 0.000030171 ------------------------------------------------------------------- Cartesian Forces: Max 0.000056663 RMS 0.000020758 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000043698 RMS 0.000008356 Search for a local minimum. Step number 8 out of a maximum of 138 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 8 DE= -4.49D-07 DEPred=-3.05D-07 R= 1.47D+00 Trust test= 1.47D+00 RLast= 5.65D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00326 0.00365 0.00615 0.01088 0.01589 Eigenvalues --- 0.01816 0.01988 0.02914 0.03132 0.03614 Eigenvalues --- 0.04187 0.04417 0.04552 0.04931 0.05038 Eigenvalues --- 0.05134 0.05180 0.05940 0.06538 0.06792 Eigenvalues --- 0.07454 0.07644 0.07762 0.07855 0.08161 Eigenvalues --- 0.08687 0.08937 0.09200 0.10255 0.10354 Eigenvalues --- 0.11811 0.11858 0.12219 0.14364 0.15988 Eigenvalues --- 0.16317 0.19019 0.20296 0.24730 0.24777 Eigenvalues --- 0.25692 0.26445 0.27442 0.27473 0.28611 Eigenvalues --- 0.30055 0.32304 0.32833 0.32928 0.32975 Eigenvalues --- 0.32995 0.33173 0.33789 0.34279 0.34336 Eigenvalues --- 0.34681 0.35616 0.36017 0.36915 0.37530 Eigenvalues --- 0.39396 0.39597 0.52060 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-2.36391249D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.10215 -0.00710 -0.18888 0.10292 -0.00909 Iteration 1 RMS(Cart)= 0.00012359 RMS(Int)= 0.00000036 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53093 0.00000 -0.00002 0.00000 -0.00002 2.53091 R2 2.86146 0.00001 0.00008 -0.00001 0.00008 2.86154 R3 2.05242 0.00000 0.00004 -0.00003 0.00001 2.05244 R4 2.86146 0.00001 0.00008 -0.00001 0.00008 2.86154 R5 2.05242 0.00000 0.00004 -0.00003 0.00001 2.05244 R6 2.93664 -0.00001 -0.00004 -0.00001 -0.00005 2.93660 R7 2.06617 0.00000 -0.00003 0.00002 -0.00002 2.06616 R8 2.93141 -0.00001 -0.00004 -0.00002 -0.00006 2.93136 R9 2.93672 0.00001 0.00004 0.00004 0.00008 2.93680 R10 2.06674 0.00000 -0.00003 0.00001 -0.00002 2.06672 R11 2.06742 0.00000 -0.00002 0.00000 -0.00002 2.06741 R12 2.93665 -0.00001 -0.00004 -0.00001 -0.00005 2.93660 R13 2.06674 0.00000 -0.00003 0.00001 -0.00002 2.06672 R14 2.06742 0.00000 -0.00002 0.00000 -0.00002 2.06741 R15 2.06617 0.00000 -0.00003 0.00002 -0.00002 2.06616 R16 2.93141 -0.00001 -0.00004 -0.00002 -0.00005 2.93135 R17 2.07292 0.00002 -0.00001 0.00005 0.00004 2.07296 R18 2.08397 0.00002 -0.00001 0.00008 0.00006 2.08403 R19 2.67039 -0.00003 -0.00002 -0.00007 -0.00009 2.67030 R20 2.67038 -0.00003 -0.00002 -0.00007 -0.00009 2.67030 R21 2.93823 -0.00004 -0.00017 -0.00001 -0.00018 2.93806 R22 2.06770 0.00000 -0.00001 0.00000 0.00000 2.06770 R23 2.69858 0.00004 0.00011 0.00005 0.00017 2.69875 R24 2.06770 0.00000 -0.00001 0.00000 0.00000 2.06770 R25 2.69859 0.00004 0.00011 0.00005 0.00016 2.69875 A1 1.99681 0.00000 -0.00002 0.00001 -0.00001 1.99680 A2 2.16157 0.00001 0.00005 0.00001 0.00006 2.16163 A3 2.12471 0.00000 -0.00003 -0.00002 -0.00005 2.12465 A4 1.99681 0.00000 -0.00002 0.00001 -0.00001 1.99680 A5 2.16156 0.00001 0.00005 0.00001 0.00006 2.16163 A6 2.12471 0.00000 -0.00003 -0.00002 -0.00005 2.12466 A7 1.88655 0.00000 0.00000 -0.00003 -0.00003 1.88653 A8 1.96741 0.00000 -0.00008 0.00000 -0.00008 1.96734 A9 1.85668 -0.00001 0.00001 -0.00005 -0.00004 1.85664 A10 1.93293 0.00000 0.00006 0.00001 0.00006 1.93299 A11 1.89905 0.00000 -0.00001 0.00007 0.00005 1.89910 A12 1.91853 0.00000 0.00002 0.00001 0.00003 1.91856 A13 1.91089 0.00000 -0.00001 0.00000 -0.00001 1.91088 A14 1.90248 0.00000 0.00000 0.00006 0.00005 1.90254 A15 1.90139 0.00000 0.00001 0.00002 0.00003 1.90141 A16 1.93676 0.00000 0.00001 -0.00004 -0.00003 1.93672 A17 1.94450 -0.00001 -0.00001 -0.00005 -0.00006 1.94444 A18 1.86677 0.00000 0.00000 0.00002 0.00003 1.86680 A19 1.91089 0.00000 -0.00001 0.00000 -0.00001 1.91088 A20 1.93676 0.00000 0.00001 -0.00004 -0.00003 1.93672 A21 1.94450 -0.00001 -0.00001 -0.00005 -0.00006 1.94444 A22 1.90248 0.00000 0.00000 0.00006 0.00006 1.90254 A23 1.90139 0.00000 0.00000 0.00002 0.00003 1.90141 A24 1.86677 0.00000 0.00000 0.00002 0.00002 1.86680 A25 1.88655 0.00000 0.00000 -0.00003 -0.00002 1.88653 A26 1.96741 0.00000 -0.00008 0.00000 -0.00008 1.96734 A27 1.85668 -0.00001 0.00001 -0.00005 -0.00004 1.85664 A28 1.93293 0.00000 0.00006 0.00001 0.00006 1.93299 A29 1.89905 0.00000 -0.00001 0.00007 0.00005 1.89910 A30 1.91853 0.00000 0.00002 0.00000 0.00002 1.91856 A31 1.90853 -0.00002 -0.00012 -0.00008 -0.00020 1.90833 A32 1.90416 0.00001 0.00002 0.00007 0.00009 1.90425 A33 1.90416 0.00001 0.00002 0.00007 0.00009 1.90425 A34 1.92849 0.00001 0.00004 0.00000 0.00004 1.92853 A35 1.92849 0.00001 0.00004 0.00000 0.00004 1.92853 A36 1.88964 -0.00001 0.00000 -0.00005 -0.00005 1.88958 A37 1.91124 0.00001 0.00003 0.00001 0.00004 1.91128 A38 1.90958 0.00000 -0.00002 0.00005 0.00003 1.90961 A39 1.98766 0.00000 0.00002 -0.00005 -0.00003 1.98763 A40 1.95197 0.00000 -0.00004 0.00004 0.00000 1.95197 A41 1.83125 -0.00001 0.00001 -0.00004 -0.00003 1.83123 A42 1.87178 0.00001 0.00000 -0.00001 -0.00001 1.87177 A43 1.91124 0.00001 0.00003 0.00001 0.00004 1.91128 A44 1.90959 0.00000 -0.00002 0.00005 0.00003 1.90961 A45 1.98765 0.00000 0.00002 -0.00005 -0.00003 1.98762 A46 1.95197 0.00000 -0.00004 0.00004 0.00000 1.95197 A47 1.83125 -0.00001 0.00001 -0.00004 -0.00002 1.83122 A48 1.87178 0.00001 0.00000 -0.00001 -0.00001 1.87177 A49 1.90402 0.00001 -0.00006 0.00004 -0.00002 1.90400 A50 1.90402 0.00001 -0.00006 0.00004 -0.00002 1.90400 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.12628 0.00000 -0.00003 -0.00003 -0.00006 3.12623 D3 -3.12629 0.00000 0.00003 0.00003 0.00006 -3.12623 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -1.00793 0.00000 -0.00002 -0.00002 -0.00004 -1.00797 D6 3.13298 0.00000 -0.00005 -0.00001 -0.00005 3.13293 D7 1.02911 0.00000 -0.00003 0.00002 -0.00001 1.02910 D8 2.11872 0.00000 -0.00005 -0.00005 -0.00010 2.11862 D9 -0.02356 0.00000 -0.00008 -0.00003 -0.00011 -0.02367 D10 -2.12743 0.00000 -0.00006 -0.00001 -0.00007 -2.12750 D11 1.00793 0.00000 0.00002 0.00002 0.00004 1.00797 D12 -3.13298 0.00000 0.00004 0.00001 0.00005 -3.13293 D13 -1.02911 0.00000 0.00003 -0.00002 0.00001 -1.02910 D14 -2.11872 0.00000 0.00005 0.00004 0.00010 -2.11862 D15 0.02357 0.00000 0.00007 0.00003 0.00011 0.02367 D16 2.12743 0.00000 0.00006 0.00001 0.00007 2.12750 D17 -0.95606 0.00000 -0.00003 -0.00001 -0.00004 -0.95610 D18 1.16550 0.00000 -0.00002 -0.00003 -0.00005 1.16544 D19 -3.08645 0.00000 -0.00001 0.00004 0.00002 -3.08643 D20 -3.11924 0.00000 0.00003 0.00000 0.00004 -3.11921 D21 -0.99768 0.00000 0.00003 -0.00001 0.00002 -0.99766 D22 1.03355 0.00000 0.00004 0.00005 0.00010 1.03365 D23 1.05333 -0.00001 -0.00002 -0.00005 -0.00007 1.05326 D24 -3.10830 -0.00001 -0.00002 -0.00007 -0.00009 -3.10839 D25 -1.07706 0.00000 -0.00001 0.00000 -0.00001 -1.07707 D26 0.97512 0.00000 0.00000 0.00002 0.00001 0.97513 D27 -1.17001 0.00000 0.00004 -0.00007 -0.00003 -1.17004 D28 3.01901 0.00000 0.00005 -0.00006 -0.00001 3.01900 D29 -1.05355 0.00000 0.00000 0.00004 0.00004 -1.05351 D30 3.08451 0.00000 0.00004 -0.00005 0.00000 3.08451 D31 0.99035 0.00000 0.00005 -0.00003 0.00001 0.99036 D32 3.11020 0.00000 -0.00008 -0.00001 -0.00009 3.11011 D33 0.96508 0.00000 -0.00003 -0.00010 -0.00013 0.96495 D34 -1.12908 -0.00001 -0.00003 -0.00009 -0.00012 -1.12920 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 2.10077 0.00000 0.00000 0.00004 0.00005 2.10081 D37 -2.10436 0.00000 0.00001 0.00001 0.00001 -2.10434 D38 -2.10078 0.00000 0.00000 -0.00004 -0.00003 -2.10082 D39 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 D40 2.07805 0.00000 0.00001 -0.00003 -0.00002 2.07803 D41 2.10435 0.00000 0.00000 0.00000 -0.00001 2.10434 D42 -2.07807 0.00000 0.00000 0.00004 0.00004 -2.07803 D43 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 D44 0.95606 0.00000 0.00002 0.00001 0.00003 0.95610 D45 3.11924 0.00000 -0.00003 -0.00001 -0.00004 3.11921 D46 -1.05332 0.00001 0.00002 0.00005 0.00007 -1.05326 D47 -1.16549 0.00000 0.00002 0.00003 0.00005 -1.16544 D48 0.99769 0.00000 -0.00004 0.00001 -0.00002 0.99766 D49 3.10831 0.00001 0.00001 0.00007 0.00008 3.10839 D50 3.08646 0.00000 0.00001 -0.00004 -0.00003 3.08643 D51 -1.03355 0.00000 -0.00004 -0.00006 -0.00010 -1.03365 D52 1.07707 0.00000 0.00001 0.00000 0.00001 1.07707 D53 -0.97511 0.00000 0.00000 -0.00002 -0.00002 -0.97513 D54 1.17002 0.00000 -0.00005 0.00007 0.00002 1.17004 D55 -3.01900 0.00000 -0.00005 0.00006 0.00001 -3.01900 D56 1.05355 0.00000 0.00000 -0.00004 -0.00004 1.05351 D57 -3.08450 0.00000 -0.00005 0.00004 0.00000 -3.08450 D58 -0.99034 0.00000 -0.00005 0.00003 -0.00002 -0.99036 D59 -3.11020 0.00000 0.00008 0.00001 0.00009 -3.11011 D60 -0.96507 0.00000 0.00003 0.00010 0.00013 -0.96494 D61 1.12909 0.00001 0.00003 0.00009 0.00011 1.12920 D62 -2.40689 -0.00001 -0.00023 -0.00025 -0.00049 -2.40738 D63 1.77753 0.00000 -0.00012 -0.00020 -0.00032 1.77721 D64 -0.33660 0.00000 -0.00020 -0.00016 -0.00036 -0.33696 D65 2.40688 0.00001 0.00024 0.00026 0.00049 2.40737 D66 -1.77754 0.00000 0.00012 0.00020 0.00033 -1.77721 D67 0.33660 0.00000 0.00020 0.00016 0.00036 0.33696 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 -2.11978 0.00000 0.00004 -0.00009 -0.00005 -2.11984 D70 2.13997 0.00000 0.00005 -0.00008 -0.00003 2.13994 D71 2.11976 0.00000 -0.00004 0.00010 0.00006 2.11983 D72 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 D73 -2.02345 0.00000 0.00001 0.00002 0.00004 -2.02341 D74 -2.13999 0.00000 -0.00005 0.00008 0.00004 -2.13995 D75 2.02342 0.00000 -0.00001 -0.00001 -0.00002 2.02340 D76 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 D77 -1.88808 0.00000 0.00006 0.00014 0.00020 -1.88788 D78 0.20164 0.00000 0.00012 0.00009 0.00021 0.20185 D79 2.27976 0.00000 0.00008 0.00011 0.00019 2.27995 D80 1.88809 0.00000 -0.00006 -0.00014 -0.00021 1.88789 D81 -0.20162 0.00000 -0.00012 -0.00010 -0.00022 -0.20184 D82 -2.27974 0.00000 -0.00008 -0.00012 -0.00020 -2.27995 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001001 0.001800 YES RMS Displacement 0.000124 0.001200 YES Predicted change in Energy=-3.064571D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3393 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5142 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0861 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5142 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0861 -DE/DX = 0.0 ! ! R6 R(3,4) 1.554 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0934 -DE/DX = 0.0 ! ! R8 R(3,16) 1.5512 -DE/DX = 0.0 ! ! R9 R(4,5) 1.554 -DE/DX = 0.0 ! ! R10 R(4,10) 1.0937 -DE/DX = 0.0 ! ! R11 R(4,13) 1.094 -DE/DX = 0.0 ! ! R12 R(5,6) 1.554 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0937 -DE/DX = 0.0 ! ! R14 R(5,14) 1.094 -DE/DX = 0.0 ! ! R15 R(6,12) 1.0934 -DE/DX = 0.0 ! ! R16 R(6,17) 1.5512 -DE/DX = 0.0 ! ! R17 R(15,18) 1.0969 -DE/DX = 0.0 ! ! R18 R(15,21) 1.1028 -DE/DX = 0.0 ! ! R19 R(15,22) 1.4131 -DE/DX = 0.0 ! ! R20 R(15,23) 1.4131 -DE/DX = 0.0 ! ! R21 R(16,17) 1.5548 -DE/DX = 0.0 ! ! R22 R(16,19) 1.0942 -DE/DX = 0.0 ! ! R23 R(16,22) 1.428 -DE/DX = 0.0 ! ! R24 R(17,20) 1.0942 -DE/DX = 0.0 ! ! R25 R(17,23) 1.428 -DE/DX = 0.0 ! ! A1 A(2,1,6) 114.4087 -DE/DX = 0.0 ! ! A2 A(2,1,7) 123.8486 -DE/DX = 0.0 ! ! A3 A(6,1,7) 121.7367 -DE/DX = 0.0 ! ! A4 A(1,2,3) 114.4087 -DE/DX = 0.0 ! ! A5 A(1,2,8) 123.8485 -DE/DX = 0.0 ! ! A6 A(3,2,8) 121.7368 -DE/DX = 0.0 ! ! A7 A(2,3,4) 108.0916 -DE/DX = 0.0 ! ! A8 A(2,3,9) 112.7246 -DE/DX = 0.0 ! ! A9 A(2,3,16) 106.3798 -DE/DX = 0.0 ! ! A10 A(4,3,9) 110.7487 -DE/DX = 0.0 ! ! A11 A(4,3,16) 108.8076 -DE/DX = 0.0 ! ! A12 A(9,3,16) 109.9237 -DE/DX = 0.0 ! ! A13 A(3,4,5) 109.4857 -DE/DX = 0.0 ! ! A14 A(3,4,10) 109.0043 -DE/DX = 0.0 ! ! A15 A(3,4,13) 108.9414 -DE/DX = 0.0 ! ! A16 A(5,4,10) 110.968 -DE/DX = 0.0 ! ! A17 A(5,4,13) 111.4114 -DE/DX = 0.0 ! ! A18 A(10,4,13) 106.9581 -DE/DX = 0.0 ! ! A19 A(4,5,6) 109.4857 -DE/DX = 0.0 ! ! A20 A(4,5,11) 110.968 -DE/DX = 0.0 ! ! A21 A(4,5,14) 111.4114 -DE/DX = 0.0 ! ! A22 A(6,5,11) 109.0041 -DE/DX = 0.0 ! ! A23 A(6,5,14) 108.9415 -DE/DX = 0.0 ! ! A24 A(11,5,14) 106.9583 -DE/DX = 0.0 ! ! A25 A(1,6,5) 108.0914 -DE/DX = 0.0 ! ! A26 A(1,6,12) 112.7245 -DE/DX = 0.0 ! ! A27 A(1,6,17) 106.3798 -DE/DX = 0.0 ! ! A28 A(5,6,12) 110.7486 -DE/DX = 0.0 ! ! A29 A(5,6,17) 108.8076 -DE/DX = 0.0 ! ! A30 A(12,6,17) 109.9239 -DE/DX = 0.0 ! ! A31 A(18,15,21) 109.3507 -DE/DX = 0.0 ! ! A32 A(18,15,22) 109.1001 -DE/DX = 0.0 ! ! A33 A(18,15,23) 109.1005 -DE/DX = 0.0 ! ! A34 A(21,15,22) 110.4944 -DE/DX = 0.0 ! ! A35 A(21,15,23) 110.4945 -DE/DX = 0.0 ! ! A36 A(22,15,23) 108.2681 -DE/DX = 0.0 ! ! A37 A(3,16,17) 109.5061 -DE/DX = 0.0 ! ! A38 A(3,16,19) 109.411 -DE/DX = 0.0 ! ! A39 A(3,16,22) 113.8844 -DE/DX = 0.0 ! ! A40 A(17,16,19) 111.8396 -DE/DX = 0.0 ! ! A41 A(17,16,22) 104.923 -DE/DX = 0.0 ! ! A42 A(19,16,22) 107.245 -DE/DX = 0.0 ! ! A43 A(6,17,16) 109.5062 -DE/DX = 0.0 ! ! A44 A(6,17,20) 109.4114 -DE/DX = 0.0 ! ! A45 A(6,17,23) 113.884 -DE/DX = 0.0 ! ! A46 A(16,17,20) 111.8398 -DE/DX = 0.0 ! ! A47 A(16,17,23) 104.9229 -DE/DX = 0.0 ! ! A48 A(20,17,23) 107.2449 -DE/DX = 0.0 ! ! A49 A(15,22,16) 109.0924 -DE/DX = 0.0 ! ! A50 A(15,23,17) 109.0924 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0001 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 179.1229 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -179.123 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -57.7499 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 179.5065 -DE/DX = 0.0 ! ! D7 D(2,1,6,17) 58.9637 -DE/DX = 0.0 ! ! D8 D(7,1,6,5) 121.3936 -DE/DX = 0.0 ! ! D9 D(7,1,6,12) -1.3499 -DE/DX = 0.0 ! ! D10 D(7,1,6,17) -121.8928 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 57.75 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) -179.5062 -DE/DX = 0.0 ! ! D13 D(1,2,3,16) -58.9636 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) -121.3936 -DE/DX = 0.0 ! ! D15 D(8,2,3,9) 1.3502 -DE/DX = 0.0 ! ! D16 D(8,2,3,16) 121.8928 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) -54.7781 -DE/DX = 0.0 ! ! D18 D(2,3,4,10) 66.7781 -DE/DX = 0.0 ! ! D19 D(2,3,4,13) -176.8405 -DE/DX = 0.0 ! ! D20 D(9,3,4,5) -178.7193 -DE/DX = 0.0 ! ! D21 D(9,3,4,10) -57.1631 -DE/DX = 0.0 ! ! D22 D(9,3,4,13) 59.2183 -DE/DX = 0.0 ! ! D23 D(16,3,4,5) 60.3513 -DE/DX = 0.0 ! ! D24 D(16,3,4,10) -178.0924 -DE/DX = 0.0 ! ! D25 D(16,3,4,13) -61.711 -DE/DX = 0.0 ! ! D26 D(2,3,16,17) 55.8701 -DE/DX = 0.0 ! ! D27 D(2,3,16,19) -67.0365 -DE/DX = 0.0 ! ! D28 D(2,3,16,22) 172.9768 -DE/DX = 0.0 ! ! D29 D(4,3,16,17) -60.3639 -DE/DX = 0.0 ! ! D30 D(4,3,16,19) 176.7296 -DE/DX = 0.0 ! ! D31 D(4,3,16,22) 56.7429 -DE/DX = 0.0 ! ! D32 D(9,3,16,17) 178.2015 -DE/DX = 0.0 ! ! D33 D(9,3,16,19) 55.295 -DE/DX = 0.0 ! ! D34 D(9,3,16,22) -64.6917 -DE/DX = 0.0 ! ! D35 D(3,4,5,6) -0.0003 -DE/DX = 0.0 ! ! D36 D(3,4,5,11) 120.3652 -DE/DX = 0.0 ! ! D37 D(3,4,5,14) -120.5707 -DE/DX = 0.0 ! ! D38 D(10,4,5,6) -120.366 -DE/DX = 0.0 ! ! D39 D(10,4,5,11) -0.0006 -DE/DX = 0.0 ! ! D40 D(10,4,5,14) 119.0635 -DE/DX = 0.0 ! ! D41 D(13,4,5,6) 120.5701 -DE/DX = 0.0 ! ! D42 D(13,4,5,11) -119.0644 -DE/DX = 0.0 ! ! D43 D(13,4,5,14) -0.0004 -DE/DX = 0.0 ! ! D44 D(4,5,6,1) 54.7785 -DE/DX = 0.0 ! ! D45 D(4,5,6,12) 178.7194 -DE/DX = 0.0 ! ! D46 D(4,5,6,17) -60.351 -DE/DX = 0.0 ! ! D47 D(11,5,6,1) -66.7776 -DE/DX = 0.0 ! ! D48 D(11,5,6,12) 57.1633 -DE/DX = 0.0 ! ! D49 D(11,5,6,17) 178.0929 -DE/DX = 0.0 ! ! D50 D(14,5,6,1) 176.8409 -DE/DX = 0.0 ! ! D51 D(14,5,6,12) -59.2181 -DE/DX = 0.0 ! ! D52 D(14,5,6,17) 61.7114 -DE/DX = 0.0 ! ! D53 D(1,6,17,16) -55.8698 -DE/DX = 0.0 ! ! D54 D(1,6,17,20) 67.0373 -DE/DX = 0.0 ! ! D55 D(1,6,17,23) -172.9762 -DE/DX = 0.0 ! ! D56 D(5,6,17,16) 60.364 -DE/DX = 0.0 ! ! D57 D(5,6,17,20) -176.7289 -DE/DX = 0.0 ! ! D58 D(5,6,17,23) -56.7424 -DE/DX = 0.0 ! ! D59 D(12,6,17,16) -178.2013 -DE/DX = 0.0 ! ! D60 D(12,6,17,20) -55.2943 -DE/DX = 0.0 ! ! D61 D(12,6,17,23) 64.6922 -DE/DX = 0.0 ! ! D62 D(18,15,22,16) -137.9047 -DE/DX = 0.0 ! ! D63 D(21,15,22,16) 101.8449 -DE/DX = 0.0 ! ! D64 D(23,15,22,16) -19.286 -DE/DX = 0.0 ! ! D65 D(18,15,23,17) 137.904 -DE/DX = 0.0 ! ! D66 D(21,15,23,17) -101.8454 -DE/DX = 0.0 ! ! D67 D(22,15,23,17) 19.2856 -DE/DX = 0.0 ! ! D68 D(3,16,17,6) -0.0002 -DE/DX = 0.0 ! ! D69 D(3,16,17,20) -121.4546 -DE/DX = 0.0 ! ! D70 D(3,16,17,23) 122.6113 -DE/DX = 0.0 ! ! D71 D(19,16,17,6) 121.4536 -DE/DX = 0.0 ! ! D72 D(19,16,17,20) -0.0009 -DE/DX = 0.0 ! ! D73 D(19,16,17,23) -115.9349 -DE/DX = 0.0 ! ! D74 D(22,16,17,6) -122.6122 -DE/DX = 0.0 ! ! D75 D(22,16,17,20) 115.9334 -DE/DX = 0.0 ! ! D76 D(22,16,17,23) -0.0007 -DE/DX = 0.0 ! ! D77 D(3,16,22,15) -108.1789 -DE/DX = 0.0 ! ! D78 D(17,16,22,15) 11.5529 -DE/DX = 0.0 ! ! D79 D(19,16,22,15) 130.6207 -DE/DX = 0.0 ! ! D80 D(6,17,23,15) 108.1799 -DE/DX = 0.0 ! ! D81 D(16,17,23,15) -11.5518 -DE/DX = 0.0 ! ! D82 D(20,17,23,15) -130.6197 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.246815 -1.809881 0.001353 2 6 0 -0.247201 -0.470573 0.002319 3 6 0 -1.459996 0.154344 0.659178 4 6 0 -1.538044 -0.365103 2.121715 5 6 0 -1.537592 -1.919148 2.120596 6 6 0 -1.459249 -2.436444 0.657311 7 1 0 0.553091 -2.414305 -0.416291 8 1 0 0.552357 0.134912 -0.414453 9 1 0 -1.436203 1.247232 0.637034 10 1 0 -0.685822 0.026105 2.684554 11 1 0 -0.685137 -2.310670 2.682864 12 1 0 -1.434823 -3.529285 0.633595 13 1 0 -2.441517 0.033685 2.592472 14 1 0 -2.440829 -2.319140 2.590784 15 6 0 -4.541339 -1.142208 1.037587 16 6 0 -2.696086 -0.363422 -0.122062 17 6 0 -2.695637 -1.918268 -0.123179 18 1 0 -5.613940 -1.142352 0.807782 19 1 0 -2.681584 0.044358 -1.137314 20 1 0 -2.680916 -2.324583 -1.139014 21 1 0 -4.402018 -1.142946 2.131539 22 8 0 -3.945655 0.003543 0.463746 23 8 0 -3.944992 -2.286794 0.462118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339309 0.000000 3 C 2.400567 1.514218 0.000000 4 C 2.872384 2.483796 1.554005 0.000000 5 C 2.483795 2.872382 2.537939 1.554045 0.000000 6 C 1.514219 2.400568 2.590789 2.537940 1.554006 7 H 1.086096 2.143314 3.436147 3.874732 3.324445 8 H 2.143313 1.086096 2.280927 3.324446 3.874729 9 H 3.341358 2.183447 1.093372 2.194146 3.498171 10 H 3.280723 2.762873 2.172082 1.093670 2.197173 11 H 2.762864 3.280712 3.282074 2.197173 1.093670 12 H 2.183448 3.341359 3.683804 3.498172 2.194146 13 H 3.863852 3.431937 2.171536 1.094033 2.203022 14 H 3.431938 3.863853 3.288047 2.203022 1.094033 15 C 4.467942 4.467941 3.364359 3.286184 3.286189 16 C 2.847175 2.454382 1.551236 2.524995 2.965115 17 C 2.454381 2.847176 2.536654 2.965112 2.524994 18 H 5.468268 5.468267 4.354165 4.352409 4.352414 19 H 3.265405 2.736812 2.175260 3.478018 3.972159 20 H 2.736824 3.265420 3.296850 3.972162 3.478020 21 H 4.716801 4.716796 3.536424 2.967740 2.967751 22 O 4.145327 3.757162 2.497886 2.946413 3.498666 23 O 3.757162 4.145327 3.489010 3.498651 2.946403 6 7 8 9 10 6 C 0.000000 7 H 2.280926 0.000000 8 H 3.436148 2.549218 0.000000 9 H 3.683804 4.298097 2.509432 0.000000 10 H 3.282081 4.135910 3.338978 2.499313 0.000000 11 H 2.172080 3.338968 4.135896 4.172313 2.336776 12 H 1.093371 2.509431 4.298096 4.776519 4.172318 13 H 3.288045 4.900305 4.244423 2.511393 1.758124 14 H 2.171538 4.244422 4.900304 4.188726 2.930702 15 C 3.364362 5.448413 5.448412 3.938494 4.352295 16 C 2.536653 3.853549 3.299426 2.181224 3.474189 17 C 1.551234 3.299424 3.853551 3.490629 3.962740 18 H 4.354167 6.414709 6.414708 4.815885 5.401288 19 H 3.296841 4.126502 3.314982 2.479151 4.311621 20 H 2.175262 3.314993 4.126519 4.178698 4.911803 21 H 3.536435 5.714971 5.714965 4.091766 3.934795 22 O 3.489014 5.182583 4.584823 2.806090 3.944491 23 O 2.497882 4.584824 5.182585 4.337506 4.572846 11 12 13 14 15 11 H 0.000000 12 H 2.499311 0.000000 13 H 2.930707 4.188722 0.000000 14 H 1.758126 2.511392 2.352826 0.000000 15 C 4.352302 3.938501 2.865248 2.865263 0.000000 16 C 3.962739 3.490629 2.755213 3.354031 2.314358 17 C 3.474186 2.181223 3.354022 2.755217 2.314360 18 H 5.401297 4.815892 3.825239 3.825253 1.096943 19 H 4.911794 4.178691 3.737519 4.420723 3.097873 20 H 4.311621 2.479152 4.420716 3.737521 3.097866 21 H 3.934812 4.091785 2.332484 2.332509 1.102789 22 O 4.572860 4.337511 2.606687 3.490508 1.413109 23 O 3.944483 2.806090 3.490483 2.606678 1.413106 16 17 18 19 20 16 C 0.000000 17 C 1.554847 0.000000 18 H 3.159939 3.159941 0.000000 19 H 1.094180 2.209201 3.713541 0.000000 20 H 2.209203 1.094180 3.713531 2.368942 0.000000 21 H 2.931993 2.931998 1.794740 3.880075 3.880074 22 O 1.428026 2.366513 2.052952 2.040327 3.096543 23 O 2.366515 1.428031 2.052953 3.096554 2.040328 21 22 23 21 H 0.000000 22 O 2.074666 0.000000 23 O 2.074664 2.290338 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 -2.019181 0.669646 -0.667740 2 6 0 -2.019179 -0.669663 -0.667728 3 6 0 -0.797601 -1.295395 -0.028147 4 6 0 -0.699179 -0.777011 1.433538 5 6 0 -0.699185 0.777034 1.433525 6 6 0 -0.797604 1.295394 -0.028170 7 1 0 -2.824606 1.274596 -1.073854 8 1 0 -2.824604 -1.274622 -1.073830 9 1 0 -0.822022 -2.388260 -0.050734 10 1 0 -1.543652 -1.168375 2.007833 11 1 0 -1.543667 1.168401 2.007805 12 1 0 -0.822032 2.388259 -0.050773 13 1 0 0.210599 -1.176394 1.891473 14 1 0 0.210587 1.176432 1.891459 15 6 0 2.289065 0.000003 0.308527 16 6 0 0.427720 -0.777428 -0.826041 17 6 0 0.427717 0.777418 -0.826052 18 1 0 3.358386 0.000002 0.063910 19 1 0 0.399058 -1.184481 -1.841284 20 1 0 0.399069 1.184461 -1.841298 21 1 0 2.164887 0.000002 1.404302 22 8 0 1.685162 -1.145169 -0.257831 23 8 0 1.685157 1.145169 -0.257829 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0118448 1.1815348 1.0827002 ********************************************************************** 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.15236 -19.15235 -10.27715 -10.23829 -10.23811 Alpha occ. eigenvalues -- -10.19226 -10.19224 -10.18544 -10.18460 -10.18278 Alpha occ. eigenvalues -- -10.18260 -1.08230 -0.99203 -0.86301 -0.75244 Alpha occ. eigenvalues -- -0.74971 -0.74148 -0.64158 -0.61833 -0.59224 Alpha occ. eigenvalues -- -0.58763 -0.52744 -0.50928 -0.49720 -0.48503 Alpha occ. eigenvalues -- -0.44769 -0.43756 -0.43318 -0.40489 -0.40468 Alpha occ. eigenvalues -- -0.39468 -0.38550 -0.37624 -0.35211 -0.33604 Alpha occ. eigenvalues -- -0.32343 -0.30677 -0.29972 -0.26227 -0.26151 Alpha occ. eigenvalues -- -0.23803 Alpha virt. eigenvalues -- 0.01110 0.08126 0.10136 0.10916 0.12968 Alpha virt. eigenvalues -- 0.13589 0.14004 0.14503 0.15455 0.17169 Alpha virt. eigenvalues -- 0.17258 0.17584 0.20122 0.20551 0.20993 Alpha virt. eigenvalues -- 0.21941 0.22313 0.22754 0.23925 0.24601 Alpha virt. eigenvalues -- 0.25431 0.27879 0.31569 0.34380 0.39709 Alpha virt. eigenvalues -- 0.41991 0.48322 0.49672 0.51052 0.53439 Alpha virt. eigenvalues -- 0.54951 0.55032 0.56222 0.59400 0.59479 Alpha virt. eigenvalues -- 0.60464 0.61874 0.63372 0.63601 0.65986 Alpha virt. eigenvalues -- 0.66941 0.67606 0.70483 0.70615 0.76047 Alpha virt. eigenvalues -- 0.77800 0.79642 0.79672 0.81047 0.81875 Alpha virt. eigenvalues -- 0.82730 0.83066 0.83545 0.84274 0.84857 Alpha virt. eigenvalues -- 0.86530 0.88159 0.89967 0.90832 0.91640 Alpha virt. eigenvalues -- 0.92271 0.92606 0.94592 1.01306 1.02087 Alpha virt. eigenvalues -- 1.07888 1.08454 1.09635 1.13819 1.14077 Alpha virt. eigenvalues -- 1.17913 1.20654 1.23639 1.28393 1.29161 Alpha virt. eigenvalues -- 1.34671 1.37272 1.42617 1.42936 1.50370 Alpha virt. eigenvalues -- 1.51874 1.55122 1.56680 1.57244 1.62376 Alpha virt. eigenvalues -- 1.64453 1.67310 1.68772 1.70469 1.71753 Alpha virt. eigenvalues -- 1.73093 1.76977 1.78700 1.79612 1.84592 Alpha virt. eigenvalues -- 1.87176 1.88323 1.88693 1.93936 1.94049 Alpha virt. eigenvalues -- 1.95178 1.95919 1.96106 1.97946 1.98128 Alpha virt. eigenvalues -- 2.00577 2.00666 2.02369 2.03710 2.04417 Alpha virt. eigenvalues -- 2.08587 2.11756 2.12033 2.15564 2.15887 Alpha virt. eigenvalues -- 2.20578 2.24608 2.26410 2.27915 2.29875 Alpha virt. eigenvalues -- 2.31483 2.32701 2.35993 2.36068 2.37789 Alpha virt. eigenvalues -- 2.40038 2.40846 2.45019 2.45736 2.47646 Alpha virt. eigenvalues -- 2.49146 2.49749 2.52986 2.55174 2.56432 Alpha virt. eigenvalues -- 2.56570 2.58309 2.60756 2.60896 2.62749 Alpha virt. eigenvalues -- 2.64464 2.68528 2.70255 2.71883 2.76352 Alpha virt. eigenvalues -- 2.76405 2.77050 2.78401 2.82281 2.83777 Alpha virt. eigenvalues -- 2.83814 2.84620 2.86089 2.90894 2.93543 Alpha virt. eigenvalues -- 2.94181 2.97350 3.00016 3.02915 3.14029 Alpha virt. eigenvalues -- 3.18756 3.25643 3.26998 3.27844 3.35153 Alpha virt. eigenvalues -- 3.36480 3.41413 3.41725 3.43829 3.45501 Alpha virt. eigenvalues -- 3.45976 3.56264 3.67888 4.06194 4.30949 Alpha virt. eigenvalues -- 4.31566 4.39723 4.42136 4.58446 4.63800 Alpha virt. eigenvalues -- 4.69965 4.75820 4.85247 5.20886 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.934065 0.646552 -0.054269 -0.032395 -0.028469 0.344777 2 C 0.646552 4.934065 0.344776 -0.028469 -0.032395 -0.054269 3 C -0.054269 0.344776 5.038039 0.345230 -0.041334 0.008131 4 C -0.032395 -0.028469 0.345230 4.975721 0.359882 -0.041334 5 C -0.028469 -0.032395 -0.041334 0.359882 4.975721 0.345230 6 C 0.344777 -0.054269 0.008131 -0.041334 0.345230 5.038036 7 H 0.377219 -0.046139 0.005386 -0.000112 0.003217 -0.040703 8 H -0.046140 0.377219 -0.040703 0.003218 -0.000112 0.005386 9 H 0.007101 -0.034957 0.380731 -0.039756 0.005255 -0.000136 10 H 0.002061 -0.005010 -0.030017 0.377262 -0.030650 0.001601 11 H -0.005010 0.002062 0.001601 -0.030650 0.377262 -0.030017 12 H -0.034957 0.007101 -0.000136 0.005255 -0.039756 0.380731 13 H 0.000977 0.004992 -0.033043 0.371770 -0.032790 0.001438 14 H 0.004992 0.000977 0.001438 -0.032790 0.371770 -0.033042 15 C -0.000103 -0.000103 0.000856 0.000734 0.000734 0.000857 16 C -0.017445 -0.034644 0.343434 -0.026442 -0.024445 -0.049505 17 C -0.034644 -0.017445 -0.049505 -0.024445 -0.026443 0.343434 18 H 0.000015 0.000015 -0.000403 0.000131 0.000131 -0.000403 19 H 0.001694 0.001916 -0.062441 0.005974 0.000158 0.003113 20 H 0.001916 0.001694 0.003113 0.000158 0.005974 -0.062441 21 H -0.000114 -0.000114 0.002631 -0.001232 -0.001232 0.002631 22 O 0.000864 0.002462 -0.044877 -0.002369 0.000927 -0.000946 23 O 0.002462 0.000864 -0.000946 0.000927 -0.002369 -0.044877 7 8 9 10 11 12 1 C 0.377219 -0.046140 0.007101 0.002061 -0.005010 -0.034957 2 C -0.046139 0.377219 -0.034957 -0.005010 0.002062 0.007101 3 C 0.005386 -0.040703 0.380731 -0.030017 0.001601 -0.000136 4 C -0.000112 0.003218 -0.039756 0.377262 -0.030650 0.005255 5 C 0.003217 -0.000112 0.005255 -0.030650 0.377262 -0.039756 6 C -0.040703 0.005386 -0.000136 0.001601 -0.030017 0.380731 7 H 0.626322 -0.007134 -0.000136 -0.000003 0.000558 -0.006561 8 H -0.007134 0.626322 -0.006561 0.000558 -0.000003 -0.000136 9 H -0.000136 -0.006561 0.643222 -0.002839 -0.000152 -0.000001 10 H -0.000003 0.000558 -0.002839 0.627785 -0.012161 -0.000152 11 H 0.000558 -0.000003 -0.000152 -0.012161 0.627785 -0.002839 12 H -0.006561 -0.000136 -0.000001 -0.000152 -0.002839 0.643222 13 H 0.000020 -0.000193 -0.001535 -0.036288 0.004406 -0.000144 14 H -0.000193 0.000020 -0.000144 0.004406 -0.036288 -0.001535 15 C 0.000000 0.000000 -0.000339 0.000002 0.000002 -0.000339 16 C 0.000041 0.002043 -0.036864 0.004409 0.000251 0.005669 17 C 0.002043 0.000041 0.005669 0.000251 0.004409 -0.036864 18 H 0.000000 0.000000 -0.000002 -0.000002 -0.000002 -0.000002 19 H 0.000012 0.000388 -0.005631 -0.000173 0.000010 -0.000175 20 H 0.000388 0.000012 -0.000175 0.000010 -0.000173 -0.005631 21 H 0.000000 0.000000 0.000082 0.000022 0.000022 0.000082 22 O 0.000003 -0.000053 0.000747 0.000156 -0.000018 -0.000078 23 O -0.000053 0.000003 -0.000078 -0.000018 0.000156 0.000747 13 14 15 16 17 18 1 C 0.000977 0.004992 -0.000103 -0.017445 -0.034644 0.000015 2 C 0.004992 0.000977 -0.000103 -0.034644 -0.017445 0.000015 3 C -0.033043 0.001438 0.000856 0.343434 -0.049505 -0.000403 4 C 0.371770 -0.032790 0.000734 -0.026442 -0.024445 0.000131 5 C -0.032790 0.371770 0.000734 -0.024445 -0.026443 0.000131 6 C 0.001438 -0.033042 0.000857 -0.049505 0.343434 -0.000403 7 H 0.000020 -0.000193 0.000000 0.000041 0.002043 0.000000 8 H -0.000193 0.000020 0.000000 0.002043 0.000041 0.000000 9 H -0.001535 -0.000144 -0.000339 -0.036864 0.005669 -0.000002 10 H -0.036288 0.004406 0.000002 0.004409 0.000251 -0.000002 11 H 0.004406 -0.036288 0.000002 0.000251 0.004409 -0.000002 12 H -0.000144 -0.001535 -0.000339 0.005669 -0.036864 -0.000002 13 H 0.623495 -0.011465 -0.000850 -0.010714 0.002652 0.000121 14 H -0.011465 0.623493 -0.000850 0.002652 -0.010714 0.000121 15 C -0.000850 -0.000850 4.518606 -0.055897 -0.055897 0.382826 16 C -0.010714 0.002652 -0.055897 4.852223 0.328114 0.002686 17 C 0.002652 -0.010714 -0.055897 0.328114 4.852226 0.002686 18 H 0.000121 0.000121 0.382826 0.002686 0.002686 0.651181 19 H 0.000281 -0.000040 0.005461 0.385644 -0.036593 0.000229 20 H -0.000040 0.000281 0.005461 -0.036593 0.385644 0.000229 21 H -0.000435 -0.000435 0.362891 0.001888 0.001888 -0.074898 22 O 0.009768 -0.000394 0.263749 0.219753 -0.030776 -0.033055 23 O -0.000394 0.009768 0.263750 -0.030775 0.219752 -0.033055 19 20 21 22 23 1 C 0.001694 0.001916 -0.000114 0.000864 0.002462 2 C 0.001916 0.001694 -0.000114 0.002462 0.000864 3 C -0.062441 0.003113 0.002631 -0.044877 -0.000946 4 C 0.005974 0.000158 -0.001232 -0.002369 0.000927 5 C 0.000158 0.005974 -0.001232 0.000927 -0.002369 6 C 0.003113 -0.062441 0.002631 -0.000946 -0.044877 7 H 0.000012 0.000388 0.000000 0.000003 -0.000053 8 H 0.000388 0.000012 0.000000 -0.000053 0.000003 9 H -0.005631 -0.000175 0.000082 0.000747 -0.000078 10 H -0.000173 0.000010 0.000022 0.000156 -0.000018 11 H 0.000010 -0.000173 0.000022 -0.000018 0.000156 12 H -0.000175 -0.005631 0.000082 -0.000078 0.000747 13 H 0.000281 -0.000040 -0.000435 0.009768 -0.000394 14 H -0.000040 0.000281 -0.000435 -0.000394 0.009768 15 C 0.005461 0.005461 0.362891 0.263749 0.263750 16 C 0.385644 -0.036593 0.001888 0.219753 -0.030775 17 C -0.036593 0.385644 0.001888 -0.030776 0.219752 18 H 0.000229 0.000229 -0.074898 -0.033055 -0.033055 19 H 0.646984 -0.007005 -0.000611 -0.041455 0.002678 20 H -0.007005 0.646982 -0.000611 0.002678 -0.041455 21 H -0.000611 -0.000611 0.735312 -0.053278 -0.053278 22 O -0.041455 0.002678 -0.053278 8.277301 -0.048697 23 O 0.002678 -0.041455 -0.053278 -0.048697 8.277302 Mulliken charges: 1 1 C -0.071150 2 C -0.071150 3 C -0.117693 4 C -0.186271 5 C -0.186270 6 C -0.117692 7 H 0.085824 8 H 0.085823 9 H 0.086498 10 H 0.098790 11 H 0.098790 12 H 0.086498 13 H 0.107972 14 H 0.107972 15 C 0.308447 16 C 0.174518 17 C 0.174517 18 H 0.101450 19 H 0.099582 20 H 0.099582 21 H 0.078789 22 O -0.522413 23 O -0.522413 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.014673 2 C 0.014674 3 C -0.031195 4 C 0.020492 5 C 0.020492 6 C -0.031194 15 C 0.488686 16 C 0.274100 17 C 0.274099 22 O -0.522413 23 O -0.522413 Electronic spatial extent (au): = 1323.2957 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3792 Y= 0.0000 Z= 0.1218 Tot= 1.3845 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.4851 YY= -66.7126 ZZ= -63.4743 XY= 0.0000 XZ= 2.2529 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4056 YY= -1.8219 ZZ= 1.4164 XY= 0.0000 XZ= 2.2529 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 18.2714 YYY= 0.0000 ZZZ= -2.8170 XYY= -8.7287 XXY= 0.0001 XXZ= 1.6921 XZZ= 5.9453 YZZ= 0.0000 YYZ= -2.1576 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -849.5451 YYYY= -446.5614 ZZZZ= -383.2587 XXXY= 0.0002 XXXZ= 18.4049 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -7.8599 ZZZY= -0.0002 XXYY= -234.4314 XXZZ= -209.8513 YYZZ= -135.9554 XXYZ= -0.0001 YYXZ= 4.0405 ZZXY= 0.0000 N-N= 6.769670095165D+02 E-N=-2.519180425332D+03 KE= 4.960460302391D+02 1|1| IMPERIAL COLLEGE-CHWS-293|FOpt|RB3LYP|6-31G(d,p)|C9H12O2|MN915|14 -Dec-2017|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integral=gr id=ultrafine||Title Card Required||0,1|C,-0.2468146487,-1.809881047,0. 0013529138|C,-0.2472009252,-0.4705727017,0.0023188197|C,-1.4599964394, 0.1543438329,0.6591779081|C,-1.5380441858,-0.365103431,2.1217149947|C, -1.5375920883,-1.9191481873,2.1205960281|C,-1.4592492092,-2.4364441278 ,0.6573110934|H,0.5530908138,-2.4143046246,-0.4162914737|H,0.552356838 ,0.1349123005,-0.414453043|H,-1.436203263,1.2472321505,0.6370335196|H, -0.6858219067,0.0261047957,2.6845544368|H,-0.6851366606,-2.3106704512, 2.6828636724|H,-1.4348227616,-3.5292853284,0.6335945039|H,-2.441516840 1,0.0336853799,2.5924723982|H,-2.4408292937,-2.3191398167,2.5907837865 |C,-4.5413387902,-1.1422080497,1.037586621|C,-2.6960858204,-0.36342166 61,-0.1220621461|C,-2.6956372545,-1.9182681511,-0.1231790278|H,-5.6139 400616,-1.1423516147,0.8077815939|H,-2.6815843411,0.0443579497,-1.1373 137531|H,-2.6809161591,-2.3245833711,-1.1390138792|H,-4.4020175057,-1. 1429455381,2.1315393453|O,-3.9456551281,0.0035432544,0.4637459754|O,-3 .9449924389,-2.2867935871,0.4621177125||Version=EM64W-G09RevD.01|State =1-A|HF=-500.6016791|RMSD=9.271e-009|RMSF=2.076e-005|Dipole=0.5432183, 0.0001263,0.0404222|Quadrupole=0.2553353,-1.3545451,1.0992098,0.001657 5,-1.6639142,-0.002204|PG=C01 [X(C9H12O2)]||@ MAN IS THE MEASURE OF ALL THINGS. -- PROTAGORAS (5TH CENTURY B.C.) Job cpu time: 0 days 0 hours 14 minutes 21.0 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 14 20:40:23 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) 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=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\2\TS_EXO_B3_PRODUCT.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.2468146487,-1.809881047,0.0013529138 C,0,-0.2472009252,-0.4705727017,0.0023188197 C,0,-1.4599964394,0.1543438329,0.6591779081 C,0,-1.5380441858,-0.365103431,2.1217149947 C,0,-1.5375920883,-1.9191481873,2.1205960281 C,0,-1.4592492092,-2.4364441278,0.6573110934 H,0,0.5530908138,-2.4143046246,-0.4162914737 H,0,0.552356838,0.1349123005,-0.414453043 H,0,-1.436203263,1.2472321505,0.6370335196 H,0,-0.6858219067,0.0261047957,2.6845544368 H,0,-0.6851366606,-2.3106704512,2.6828636724 H,0,-1.4348227616,-3.5292853284,0.6335945039 H,0,-2.4415168401,0.0336853799,2.5924723982 H,0,-2.4408292937,-2.3191398167,2.5907837865 C,0,-4.5413387902,-1.1422080497,1.037586621 C,0,-2.6960858204,-0.3634216661,-0.1220621461 C,0,-2.6956372545,-1.9182681511,-0.1231790278 H,0,-5.6139400616,-1.1423516147,0.8077815939 H,0,-2.6815843411,0.0443579497,-1.1373137531 H,0,-2.6809161591,-2.3245833711,-1.1390138792 H,0,-4.4020175057,-1.1429455381,2.1315393453 O,0,-3.9456551281,0.0035432544,0.4637459754 O,0,-3.9449924389,-2.2867935871,0.4621177125 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3393 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5142 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0861 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.5142 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0861 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.554 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0934 calculate D2E/DX2 analytically ! ! R8 R(3,16) 1.5512 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.554 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.0937 calculate D2E/DX2 analytically ! ! R11 R(4,13) 1.094 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.554 calculate D2E/DX2 analytically ! ! R13 R(5,11) 1.0937 calculate D2E/DX2 analytically ! ! R14 R(5,14) 1.094 calculate D2E/DX2 analytically ! ! R15 R(6,12) 1.0934 calculate D2E/DX2 analytically ! ! R16 R(6,17) 1.5512 calculate D2E/DX2 analytically ! ! R17 R(15,18) 1.0969 calculate D2E/DX2 analytically ! ! R18 R(15,21) 1.1028 calculate D2E/DX2 analytically ! ! R19 R(15,22) 1.4131 calculate D2E/DX2 analytically ! ! R20 R(15,23) 1.4131 calculate D2E/DX2 analytically ! ! R21 R(16,17) 1.5548 calculate D2E/DX2 analytically ! ! R22 R(16,19) 1.0942 calculate D2E/DX2 analytically ! ! R23 R(16,22) 1.428 calculate D2E/DX2 analytically ! ! R24 R(17,20) 1.0942 calculate D2E/DX2 analytically ! ! R25 R(17,23) 1.428 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 114.4087 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 123.8486 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 121.7367 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 114.4087 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 123.8485 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 121.7368 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 108.0916 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 112.7246 calculate D2E/DX2 analytically ! ! A9 A(2,3,16) 106.3798 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 110.7487 calculate D2E/DX2 analytically ! ! A11 A(4,3,16) 108.8076 calculate D2E/DX2 analytically ! ! A12 A(9,3,16) 109.9237 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 109.4857 calculate D2E/DX2 analytically ! ! A14 A(3,4,10) 109.0043 calculate D2E/DX2 analytically ! ! A15 A(3,4,13) 108.9414 calculate D2E/DX2 analytically ! ! A16 A(5,4,10) 110.968 calculate D2E/DX2 analytically ! ! A17 A(5,4,13) 111.4114 calculate D2E/DX2 analytically ! ! A18 A(10,4,13) 106.9581 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 109.4857 calculate D2E/DX2 analytically ! ! A20 A(4,5,11) 110.968 calculate D2E/DX2 analytically ! ! A21 A(4,5,14) 111.4114 calculate D2E/DX2 analytically ! ! A22 A(6,5,11) 109.0041 calculate D2E/DX2 analytically ! ! A23 A(6,5,14) 108.9415 calculate D2E/DX2 analytically ! ! A24 A(11,5,14) 106.9583 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 108.0914 calculate D2E/DX2 analytically ! ! A26 A(1,6,12) 112.7245 calculate D2E/DX2 analytically ! ! A27 A(1,6,17) 106.3798 calculate D2E/DX2 analytically ! ! A28 A(5,6,12) 110.7486 calculate D2E/DX2 analytically ! ! A29 A(5,6,17) 108.8076 calculate D2E/DX2 analytically ! ! A30 A(12,6,17) 109.9239 calculate D2E/DX2 analytically ! ! A31 A(18,15,21) 109.3507 calculate D2E/DX2 analytically ! ! A32 A(18,15,22) 109.1001 calculate D2E/DX2 analytically ! ! A33 A(18,15,23) 109.1005 calculate D2E/DX2 analytically ! ! A34 A(21,15,22) 110.4944 calculate D2E/DX2 analytically ! ! A35 A(21,15,23) 110.4945 calculate D2E/DX2 analytically ! ! A36 A(22,15,23) 108.2681 calculate D2E/DX2 analytically ! ! A37 A(3,16,17) 109.5061 calculate D2E/DX2 analytically ! ! A38 A(3,16,19) 109.411 calculate D2E/DX2 analytically ! ! A39 A(3,16,22) 113.8844 calculate D2E/DX2 analytically ! ! A40 A(17,16,19) 111.8396 calculate D2E/DX2 analytically ! ! A41 A(17,16,22) 104.923 calculate D2E/DX2 analytically ! ! A42 A(19,16,22) 107.245 calculate D2E/DX2 analytically ! ! A43 A(6,17,16) 109.5062 calculate D2E/DX2 analytically ! ! A44 A(6,17,20) 109.4114 calculate D2E/DX2 analytically ! ! A45 A(6,17,23) 113.884 calculate D2E/DX2 analytically ! ! A46 A(16,17,20) 111.8398 calculate D2E/DX2 analytically ! ! A47 A(16,17,23) 104.9229 calculate D2E/DX2 analytically ! ! A48 A(20,17,23) 107.2449 calculate D2E/DX2 analytically ! ! A49 A(15,22,16) 109.0924 calculate D2E/DX2 analytically ! ! A50 A(15,23,17) 109.0924 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0001 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 179.1229 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -179.123 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -57.7499 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 179.5065 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,17) 58.9637 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,5) 121.3936 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,12) -1.3499 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,17) -121.8928 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) 57.75 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,9) -179.5062 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,16) -58.9636 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,4) -121.3936 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,9) 1.3502 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,16) 121.8928 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) -54.7781 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,10) 66.7781 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,13) -176.8405 calculate D2E/DX2 analytically ! ! D20 D(9,3,4,5) -178.7193 calculate D2E/DX2 analytically ! ! D21 D(9,3,4,10) -57.1631 calculate D2E/DX2 analytically ! ! D22 D(9,3,4,13) 59.2183 calculate D2E/DX2 analytically ! ! D23 D(16,3,4,5) 60.3513 calculate D2E/DX2 analytically ! ! D24 D(16,3,4,10) -178.0924 calculate D2E/DX2 analytically ! ! D25 D(16,3,4,13) -61.711 calculate D2E/DX2 analytically ! ! D26 D(2,3,16,17) 55.8701 calculate D2E/DX2 analytically ! ! D27 D(2,3,16,19) -67.0365 calculate D2E/DX2 analytically ! ! D28 D(2,3,16,22) 172.9768 calculate D2E/DX2 analytically ! ! D29 D(4,3,16,17) -60.3639 calculate D2E/DX2 analytically ! ! D30 D(4,3,16,19) 176.7296 calculate D2E/DX2 analytically ! ! D31 D(4,3,16,22) 56.7429 calculate D2E/DX2 analytically ! ! D32 D(9,3,16,17) 178.2015 calculate D2E/DX2 analytically ! ! D33 D(9,3,16,19) 55.295 calculate D2E/DX2 analytically ! ! D34 D(9,3,16,22) -64.6917 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,6) -0.0003 calculate D2E/DX2 analytically ! ! D36 D(3,4,5,11) 120.3652 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,14) -120.5707 calculate D2E/DX2 analytically ! ! D38 D(10,4,5,6) -120.366 calculate D2E/DX2 analytically ! ! D39 D(10,4,5,11) -0.0006 calculate D2E/DX2 analytically ! ! D40 D(10,4,5,14) 119.0635 calculate D2E/DX2 analytically ! ! D41 D(13,4,5,6) 120.5701 calculate D2E/DX2 analytically ! ! D42 D(13,4,5,11) -119.0644 calculate D2E/DX2 analytically ! ! D43 D(13,4,5,14) -0.0004 calculate D2E/DX2 analytically ! ! D44 D(4,5,6,1) 54.7785 calculate D2E/DX2 analytically ! ! D45 D(4,5,6,12) 178.7194 calculate D2E/DX2 analytically ! ! D46 D(4,5,6,17) -60.351 calculate D2E/DX2 analytically ! ! D47 D(11,5,6,1) -66.7776 calculate D2E/DX2 analytically ! ! D48 D(11,5,6,12) 57.1633 calculate D2E/DX2 analytically ! ! D49 D(11,5,6,17) 178.0929 calculate D2E/DX2 analytically ! ! D50 D(14,5,6,1) 176.8409 calculate D2E/DX2 analytically ! ! D51 D(14,5,6,12) -59.2181 calculate D2E/DX2 analytically ! ! D52 D(14,5,6,17) 61.7114 calculate D2E/DX2 analytically ! ! D53 D(1,6,17,16) -55.8698 calculate D2E/DX2 analytically ! ! D54 D(1,6,17,20) 67.0373 calculate D2E/DX2 analytically ! ! D55 D(1,6,17,23) -172.9762 calculate D2E/DX2 analytically ! ! D56 D(5,6,17,16) 60.364 calculate D2E/DX2 analytically ! ! D57 D(5,6,17,20) -176.7289 calculate D2E/DX2 analytically ! ! D58 D(5,6,17,23) -56.7424 calculate D2E/DX2 analytically ! ! D59 D(12,6,17,16) -178.2013 calculate D2E/DX2 analytically ! ! D60 D(12,6,17,20) -55.2943 calculate D2E/DX2 analytically ! ! D61 D(12,6,17,23) 64.6922 calculate D2E/DX2 analytically ! ! D62 D(18,15,22,16) -137.9047 calculate D2E/DX2 analytically ! ! D63 D(21,15,22,16) 101.8449 calculate D2E/DX2 analytically ! ! D64 D(23,15,22,16) -19.286 calculate D2E/DX2 analytically ! ! D65 D(18,15,23,17) 137.904 calculate D2E/DX2 analytically ! ! D66 D(21,15,23,17) -101.8454 calculate D2E/DX2 analytically ! ! D67 D(22,15,23,17) 19.2856 calculate D2E/DX2 analytically ! ! D68 D(3,16,17,6) -0.0002 calculate D2E/DX2 analytically ! ! D69 D(3,16,17,20) -121.4546 calculate D2E/DX2 analytically ! ! D70 D(3,16,17,23) 122.6113 calculate D2E/DX2 analytically ! ! D71 D(19,16,17,6) 121.4536 calculate D2E/DX2 analytically ! ! D72 D(19,16,17,20) -0.0009 calculate D2E/DX2 analytically ! ! D73 D(19,16,17,23) -115.9349 calculate D2E/DX2 analytically ! ! D74 D(22,16,17,6) -122.6122 calculate D2E/DX2 analytically ! ! D75 D(22,16,17,20) 115.9334 calculate D2E/DX2 analytically ! ! D76 D(22,16,17,23) -0.0007 calculate D2E/DX2 analytically ! ! D77 D(3,16,22,15) -108.1789 calculate D2E/DX2 analytically ! ! D78 D(17,16,22,15) 11.5529 calculate D2E/DX2 analytically ! ! D79 D(19,16,22,15) 130.6207 calculate D2E/DX2 analytically ! ! D80 D(6,17,23,15) 108.1799 calculate D2E/DX2 analytically ! ! D81 D(16,17,23,15) -11.5518 calculate D2E/DX2 analytically ! ! D82 D(20,17,23,15) -130.6197 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.246815 -1.809881 0.001353 2 6 0 -0.247201 -0.470573 0.002319 3 6 0 -1.459996 0.154344 0.659178 4 6 0 -1.538044 -0.365103 2.121715 5 6 0 -1.537592 -1.919148 2.120596 6 6 0 -1.459249 -2.436444 0.657311 7 1 0 0.553091 -2.414305 -0.416291 8 1 0 0.552357 0.134912 -0.414453 9 1 0 -1.436203 1.247232 0.637034 10 1 0 -0.685822 0.026105 2.684554 11 1 0 -0.685137 -2.310670 2.682864 12 1 0 -1.434823 -3.529285 0.633595 13 1 0 -2.441517 0.033685 2.592472 14 1 0 -2.440829 -2.319140 2.590784 15 6 0 -4.541339 -1.142208 1.037587 16 6 0 -2.696086 -0.363422 -0.122062 17 6 0 -2.695637 -1.918268 -0.123179 18 1 0 -5.613940 -1.142352 0.807782 19 1 0 -2.681584 0.044358 -1.137314 20 1 0 -2.680916 -2.324583 -1.139014 21 1 0 -4.402018 -1.142946 2.131539 22 8 0 -3.945655 0.003543 0.463746 23 8 0 -3.944992 -2.286794 0.462118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339309 0.000000 3 C 2.400567 1.514218 0.000000 4 C 2.872384 2.483796 1.554005 0.000000 5 C 2.483795 2.872382 2.537939 1.554045 0.000000 6 C 1.514219 2.400568 2.590789 2.537940 1.554006 7 H 1.086096 2.143314 3.436147 3.874732 3.324445 8 H 2.143313 1.086096 2.280927 3.324446 3.874729 9 H 3.341358 2.183447 1.093372 2.194146 3.498171 10 H 3.280723 2.762873 2.172082 1.093670 2.197173 11 H 2.762864 3.280712 3.282074 2.197173 1.093670 12 H 2.183448 3.341359 3.683804 3.498172 2.194146 13 H 3.863852 3.431937 2.171536 1.094033 2.203022 14 H 3.431938 3.863853 3.288047 2.203022 1.094033 15 C 4.467942 4.467941 3.364359 3.286184 3.286189 16 C 2.847175 2.454382 1.551236 2.524995 2.965115 17 C 2.454381 2.847176 2.536654 2.965112 2.524994 18 H 5.468268 5.468267 4.354165 4.352409 4.352414 19 H 3.265405 2.736812 2.175260 3.478018 3.972159 20 H 2.736824 3.265420 3.296850 3.972162 3.478020 21 H 4.716801 4.716796 3.536424 2.967740 2.967751 22 O 4.145327 3.757162 2.497886 2.946413 3.498666 23 O 3.757162 4.145327 3.489010 3.498651 2.946403 6 7 8 9 10 6 C 0.000000 7 H 2.280926 0.000000 8 H 3.436148 2.549218 0.000000 9 H 3.683804 4.298097 2.509432 0.000000 10 H 3.282081 4.135910 3.338978 2.499313 0.000000 11 H 2.172080 3.338968 4.135896 4.172313 2.336776 12 H 1.093371 2.509431 4.298096 4.776519 4.172318 13 H 3.288045 4.900305 4.244423 2.511393 1.758124 14 H 2.171538 4.244422 4.900304 4.188726 2.930702 15 C 3.364362 5.448413 5.448412 3.938494 4.352295 16 C 2.536653 3.853549 3.299426 2.181224 3.474189 17 C 1.551234 3.299424 3.853551 3.490629 3.962740 18 H 4.354167 6.414709 6.414708 4.815885 5.401288 19 H 3.296841 4.126502 3.314982 2.479151 4.311621 20 H 2.175262 3.314993 4.126519 4.178698 4.911803 21 H 3.536435 5.714971 5.714965 4.091766 3.934795 22 O 3.489014 5.182583 4.584823 2.806090 3.944491 23 O 2.497882 4.584824 5.182585 4.337506 4.572846 11 12 13 14 15 11 H 0.000000 12 H 2.499311 0.000000 13 H 2.930707 4.188722 0.000000 14 H 1.758126 2.511392 2.352826 0.000000 15 C 4.352302 3.938501 2.865248 2.865263 0.000000 16 C 3.962739 3.490629 2.755213 3.354031 2.314358 17 C 3.474186 2.181223 3.354022 2.755217 2.314360 18 H 5.401297 4.815892 3.825239 3.825253 1.096943 19 H 4.911794 4.178691 3.737519 4.420723 3.097873 20 H 4.311621 2.479152 4.420716 3.737521 3.097866 21 H 3.934812 4.091785 2.332484 2.332509 1.102789 22 O 4.572860 4.337511 2.606687 3.490508 1.413109 23 O 3.944483 2.806090 3.490483 2.606678 1.413106 16 17 18 19 20 16 C 0.000000 17 C 1.554847 0.000000 18 H 3.159939 3.159941 0.000000 19 H 1.094180 2.209201 3.713541 0.000000 20 H 2.209203 1.094180 3.713531 2.368942 0.000000 21 H 2.931993 2.931998 1.794740 3.880075 3.880074 22 O 1.428026 2.366513 2.052952 2.040327 3.096543 23 O 2.366515 1.428031 2.052953 3.096554 2.040328 21 22 23 21 H 0.000000 22 O 2.074666 0.000000 23 O 2.074664 2.290338 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 -2.019181 0.669646 -0.667740 2 6 0 -2.019179 -0.669663 -0.667728 3 6 0 -0.797601 -1.295395 -0.028147 4 6 0 -0.699179 -0.777011 1.433538 5 6 0 -0.699185 0.777034 1.433525 6 6 0 -0.797604 1.295394 -0.028170 7 1 0 -2.824606 1.274596 -1.073854 8 1 0 -2.824604 -1.274622 -1.073830 9 1 0 -0.822022 -2.388260 -0.050734 10 1 0 -1.543652 -1.168375 2.007833 11 1 0 -1.543667 1.168401 2.007805 12 1 0 -0.822032 2.388259 -0.050773 13 1 0 0.210599 -1.176394 1.891473 14 1 0 0.210587 1.176432 1.891459 15 6 0 2.289065 0.000003 0.308527 16 6 0 0.427720 -0.777428 -0.826041 17 6 0 0.427717 0.777418 -0.826052 18 1 0 3.358386 0.000002 0.063910 19 1 0 0.399058 -1.184481 -1.841284 20 1 0 0.399069 1.184461 -1.841298 21 1 0 2.164887 0.000002 1.404302 22 8 0 1.685162 -1.145169 -0.257831 23 8 0 1.685157 1.145169 -0.257829 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0118448 1.1815348 1.0827002 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 676.9670095165 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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= 225 RedAO= T EigKep= 6.94D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\2\TS_EXO_B3_PRODUCT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=329173426. 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) = -500.601679113 A.U. after 1 cycles NFock= 1 Conv=0.52D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 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=329008707. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 7.66D+01 3.94D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 1.51D+01 9.05D-01. 69 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 1.13D-01 4.75D-02. 69 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 2.70D-04 2.30D-03. 69 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 3.78D-07 8.22D-05. 50 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 3.44D-10 2.65D-06. 3 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 2.26D-13 6.70D-08. 2 vectors produced by pass 7 Test12= 1.05D-14 1.39D-09 XBig12= 1.38D-16 2.03D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 400 with 72 vectors. Isotropic polarizability for W= 0.000000 88.33 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.15236 -19.15235 -10.27715 -10.23829 -10.23810 Alpha occ. eigenvalues -- -10.19226 -10.19223 -10.18544 -10.18459 -10.18278 Alpha occ. eigenvalues -- -10.18260 -1.08230 -0.99203 -0.86301 -0.75244 Alpha occ. eigenvalues -- -0.74971 -0.74148 -0.64158 -0.61833 -0.59224 Alpha occ. eigenvalues -- -0.58763 -0.52744 -0.50928 -0.49720 -0.48503 Alpha occ. eigenvalues -- -0.44769 -0.43756 -0.43318 -0.40489 -0.40468 Alpha occ. eigenvalues -- -0.39468 -0.38550 -0.37624 -0.35211 -0.33604 Alpha occ. eigenvalues -- -0.32343 -0.30677 -0.29972 -0.26227 -0.26151 Alpha occ. eigenvalues -- -0.23803 Alpha virt. eigenvalues -- 0.01110 0.08126 0.10136 0.10916 0.12969 Alpha virt. eigenvalues -- 0.13589 0.14004 0.14503 0.15455 0.17169 Alpha virt. eigenvalues -- 0.17258 0.17584 0.20122 0.20551 0.20993 Alpha virt. eigenvalues -- 0.21941 0.22313 0.22754 0.23925 0.24601 Alpha virt. eigenvalues -- 0.25431 0.27879 0.31569 0.34380 0.39709 Alpha virt. eigenvalues -- 0.41991 0.48322 0.49672 0.51052 0.53439 Alpha virt. eigenvalues -- 0.54951 0.55032 0.56222 0.59400 0.59479 Alpha virt. eigenvalues -- 0.60464 0.61874 0.63372 0.63601 0.65986 Alpha virt. eigenvalues -- 0.66941 0.67606 0.70484 0.70615 0.76047 Alpha virt. eigenvalues -- 0.77800 0.79642 0.79672 0.81047 0.81875 Alpha virt. eigenvalues -- 0.82730 0.83066 0.83545 0.84274 0.84857 Alpha virt. eigenvalues -- 0.86530 0.88159 0.89967 0.90832 0.91640 Alpha virt. eigenvalues -- 0.92271 0.92606 0.94592 1.01306 1.02087 Alpha virt. eigenvalues -- 1.07888 1.08454 1.09635 1.13819 1.14077 Alpha virt. eigenvalues -- 1.17913 1.20654 1.23639 1.28393 1.29161 Alpha virt. eigenvalues -- 1.34671 1.37272 1.42617 1.42936 1.50370 Alpha virt. eigenvalues -- 1.51874 1.55122 1.56680 1.57244 1.62376 Alpha virt. eigenvalues -- 1.64453 1.67310 1.68772 1.70469 1.71753 Alpha virt. eigenvalues -- 1.73093 1.76977 1.78700 1.79612 1.84592 Alpha virt. eigenvalues -- 1.87176 1.88323 1.88693 1.93936 1.94049 Alpha virt. eigenvalues -- 1.95178 1.95919 1.96106 1.97946 1.98128 Alpha virt. eigenvalues -- 2.00577 2.00666 2.02369 2.03710 2.04417 Alpha virt. eigenvalues -- 2.08587 2.11756 2.12033 2.15564 2.15887 Alpha virt. eigenvalues -- 2.20578 2.24608 2.26410 2.27915 2.29875 Alpha virt. eigenvalues -- 2.31483 2.32701 2.35993 2.36068 2.37789 Alpha virt. eigenvalues -- 2.40038 2.40846 2.45019 2.45736 2.47646 Alpha virt. eigenvalues -- 2.49146 2.49749 2.52986 2.55174 2.56432 Alpha virt. eigenvalues -- 2.56570 2.58309 2.60756 2.60896 2.62749 Alpha virt. eigenvalues -- 2.64465 2.68528 2.70255 2.71883 2.76352 Alpha virt. eigenvalues -- 2.76405 2.77050 2.78401 2.82281 2.83777 Alpha virt. eigenvalues -- 2.83814 2.84620 2.86089 2.90894 2.93543 Alpha virt. eigenvalues -- 2.94181 2.97350 3.00016 3.02915 3.14029 Alpha virt. eigenvalues -- 3.18756 3.25643 3.26998 3.27844 3.35153 Alpha virt. eigenvalues -- 3.36480 3.41413 3.41725 3.43829 3.45501 Alpha virt. eigenvalues -- 3.45976 3.56264 3.67888 4.06194 4.30949 Alpha virt. eigenvalues -- 4.31566 4.39723 4.42136 4.58446 4.63800 Alpha virt. eigenvalues -- 4.69965 4.75820 4.85247 5.20886 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.934065 0.646552 -0.054269 -0.032395 -0.028469 0.344777 2 C 0.646552 4.934065 0.344776 -0.028469 -0.032395 -0.054269 3 C -0.054269 0.344776 5.038039 0.345230 -0.041334 0.008131 4 C -0.032395 -0.028469 0.345230 4.975720 0.359882 -0.041334 5 C -0.028469 -0.032395 -0.041334 0.359882 4.975721 0.345230 6 C 0.344777 -0.054269 0.008131 -0.041334 0.345230 5.038036 7 H 0.377219 -0.046139 0.005386 -0.000112 0.003217 -0.040703 8 H -0.046140 0.377219 -0.040703 0.003218 -0.000112 0.005386 9 H 0.007101 -0.034957 0.380731 -0.039756 0.005255 -0.000136 10 H 0.002061 -0.005010 -0.030017 0.377262 -0.030650 0.001601 11 H -0.005010 0.002062 0.001601 -0.030650 0.377262 -0.030017 12 H -0.034957 0.007101 -0.000136 0.005255 -0.039756 0.380731 13 H 0.000977 0.004992 -0.033043 0.371770 -0.032790 0.001438 14 H 0.004992 0.000977 0.001438 -0.032790 0.371770 -0.033042 15 C -0.000103 -0.000103 0.000856 0.000734 0.000734 0.000857 16 C -0.017445 -0.034644 0.343434 -0.026442 -0.024445 -0.049505 17 C -0.034644 -0.017445 -0.049505 -0.024445 -0.026443 0.343434 18 H 0.000015 0.000015 -0.000403 0.000131 0.000131 -0.000403 19 H 0.001694 0.001916 -0.062441 0.005974 0.000158 0.003113 20 H 0.001916 0.001694 0.003113 0.000158 0.005974 -0.062441 21 H -0.000114 -0.000114 0.002631 -0.001232 -0.001232 0.002631 22 O 0.000864 0.002462 -0.044877 -0.002369 0.000927 -0.000946 23 O 0.002462 0.000864 -0.000946 0.000927 -0.002369 -0.044877 7 8 9 10 11 12 1 C 0.377219 -0.046140 0.007101 0.002061 -0.005010 -0.034957 2 C -0.046139 0.377219 -0.034957 -0.005010 0.002062 0.007101 3 C 0.005386 -0.040703 0.380731 -0.030017 0.001601 -0.000136 4 C -0.000112 0.003218 -0.039756 0.377262 -0.030650 0.005255 5 C 0.003217 -0.000112 0.005255 -0.030650 0.377262 -0.039756 6 C -0.040703 0.005386 -0.000136 0.001601 -0.030017 0.380731 7 H 0.626322 -0.007134 -0.000136 -0.000003 0.000558 -0.006561 8 H -0.007134 0.626322 -0.006561 0.000558 -0.000003 -0.000136 9 H -0.000136 -0.006561 0.643222 -0.002839 -0.000152 -0.000001 10 H -0.000003 0.000558 -0.002839 0.627785 -0.012161 -0.000152 11 H 0.000558 -0.000003 -0.000152 -0.012161 0.627785 -0.002839 12 H -0.006561 -0.000136 -0.000001 -0.000152 -0.002839 0.643222 13 H 0.000020 -0.000193 -0.001535 -0.036288 0.004406 -0.000144 14 H -0.000193 0.000020 -0.000144 0.004406 -0.036288 -0.001535 15 C 0.000000 0.000000 -0.000339 0.000002 0.000002 -0.000339 16 C 0.000041 0.002043 -0.036864 0.004409 0.000251 0.005669 17 C 0.002043 0.000041 0.005669 0.000251 0.004409 -0.036864 18 H 0.000000 0.000000 -0.000002 -0.000002 -0.000002 -0.000002 19 H 0.000012 0.000388 -0.005631 -0.000173 0.000010 -0.000175 20 H 0.000388 0.000012 -0.000175 0.000010 -0.000173 -0.005631 21 H 0.000000 0.000000 0.000082 0.000022 0.000022 0.000082 22 O 0.000003 -0.000053 0.000747 0.000156 -0.000018 -0.000078 23 O -0.000053 0.000003 -0.000078 -0.000018 0.000156 0.000747 13 14 15 16 17 18 1 C 0.000977 0.004992 -0.000103 -0.017445 -0.034644 0.000015 2 C 0.004992 0.000977 -0.000103 -0.034644 -0.017445 0.000015 3 C -0.033043 0.001438 0.000856 0.343434 -0.049505 -0.000403 4 C 0.371770 -0.032790 0.000734 -0.026442 -0.024445 0.000131 5 C -0.032790 0.371770 0.000734 -0.024445 -0.026443 0.000131 6 C 0.001438 -0.033042 0.000857 -0.049505 0.343434 -0.000403 7 H 0.000020 -0.000193 0.000000 0.000041 0.002043 0.000000 8 H -0.000193 0.000020 0.000000 0.002043 0.000041 0.000000 9 H -0.001535 -0.000144 -0.000339 -0.036864 0.005669 -0.000002 10 H -0.036288 0.004406 0.000002 0.004409 0.000251 -0.000002 11 H 0.004406 -0.036288 0.000002 0.000251 0.004409 -0.000002 12 H -0.000144 -0.001535 -0.000339 0.005669 -0.036864 -0.000002 13 H 0.623495 -0.011465 -0.000850 -0.010714 0.002652 0.000121 14 H -0.011465 0.623494 -0.000850 0.002652 -0.010714 0.000121 15 C -0.000850 -0.000850 4.518607 -0.055897 -0.055897 0.382826 16 C -0.010714 0.002652 -0.055897 4.852222 0.328114 0.002686 17 C 0.002652 -0.010714 -0.055897 0.328114 4.852226 0.002686 18 H 0.000121 0.000121 0.382826 0.002686 0.002686 0.651181 19 H 0.000281 -0.000040 0.005461 0.385644 -0.036593 0.000229 20 H -0.000040 0.000281 0.005461 -0.036593 0.385644 0.000229 21 H -0.000435 -0.000435 0.362891 0.001888 0.001888 -0.074898 22 O 0.009768 -0.000394 0.263749 0.219753 -0.030776 -0.033055 23 O -0.000394 0.009768 0.263750 -0.030775 0.219752 -0.033055 19 20 21 22 23 1 C 0.001694 0.001916 -0.000114 0.000864 0.002462 2 C 0.001916 0.001694 -0.000114 0.002462 0.000864 3 C -0.062441 0.003113 0.002631 -0.044877 -0.000946 4 C 0.005974 0.000158 -0.001232 -0.002369 0.000927 5 C 0.000158 0.005974 -0.001232 0.000927 -0.002369 6 C 0.003113 -0.062441 0.002631 -0.000946 -0.044877 7 H 0.000012 0.000388 0.000000 0.000003 -0.000053 8 H 0.000388 0.000012 0.000000 -0.000053 0.000003 9 H -0.005631 -0.000175 0.000082 0.000747 -0.000078 10 H -0.000173 0.000010 0.000022 0.000156 -0.000018 11 H 0.000010 -0.000173 0.000022 -0.000018 0.000156 12 H -0.000175 -0.005631 0.000082 -0.000078 0.000747 13 H 0.000281 -0.000040 -0.000435 0.009768 -0.000394 14 H -0.000040 0.000281 -0.000435 -0.000394 0.009768 15 C 0.005461 0.005461 0.362891 0.263749 0.263750 16 C 0.385644 -0.036593 0.001888 0.219753 -0.030775 17 C -0.036593 0.385644 0.001888 -0.030776 0.219752 18 H 0.000229 0.000229 -0.074898 -0.033055 -0.033055 19 H 0.646984 -0.007005 -0.000611 -0.041455 0.002678 20 H -0.007005 0.646983 -0.000611 0.002678 -0.041455 21 H -0.000611 -0.000611 0.735312 -0.053278 -0.053278 22 O -0.041455 0.002678 -0.053278 8.277301 -0.048697 23 O 0.002678 -0.041455 -0.053278 -0.048697 8.277302 Mulliken charges: 1 1 C -0.071150 2 C -0.071150 3 C -0.117693 4 C -0.186270 5 C -0.186269 6 C -0.117692 7 H 0.085823 8 H 0.085823 9 H 0.086498 10 H 0.098790 11 H 0.098790 12 H 0.086498 13 H 0.107971 14 H 0.107972 15 C 0.308446 16 C 0.174519 17 C 0.174517 18 H 0.101450 19 H 0.099581 20 H 0.099582 21 H 0.078789 22 O -0.522413 23 O -0.522413 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.014673 2 C 0.014674 3 C -0.031195 4 C 0.020492 5 C 0.020493 6 C -0.031194 15 C 0.488685 16 C 0.274100 17 C 0.274099 22 O -0.522413 23 O -0.522413 APT charges: 1 1 C -0.030712 2 C -0.030712 3 C 0.043281 4 C 0.069588 5 C 0.069588 6 C 0.043282 7 H 0.008609 8 H 0.008609 9 H -0.043838 10 H -0.038022 11 H -0.038022 12 H -0.043838 13 H -0.021547 14 H -0.021546 15 C 0.832555 16 C 0.436600 17 C 0.436598 18 H -0.073099 19 H -0.063910 20 H -0.063910 21 H -0.102451 22 O -0.688552 23 O -0.688552 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.022103 2 C -0.022102 3 C -0.000557 4 C 0.010019 5 C 0.010020 6 C -0.000556 15 C 0.657005 16 C 0.372690 17 C 0.372688 22 O -0.688552 23 O -0.688552 Electronic spatial extent (au): = 1323.2958 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3792 Y= 0.0000 Z= 0.1218 Tot= 1.3845 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.4851 YY= -66.7126 ZZ= -63.4743 XY= 0.0000 XZ= 2.2529 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4055 YY= -1.8219 ZZ= 1.4164 XY= 0.0000 XZ= 2.2529 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 18.2714 YYY= 0.0000 ZZZ= -2.8170 XYY= -8.7287 XXY= 0.0001 XXZ= 1.6920 XZZ= 5.9453 YZZ= 0.0000 YYZ= -2.1577 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -849.5454 YYYY= -446.5616 ZZZZ= -383.2589 XXXY= 0.0002 XXXZ= 18.4049 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -7.8599 ZZZY= -0.0002 XXYY= -234.4314 XXZZ= -209.8513 YYZZ= -135.9554 XXYZ= -0.0001 YYXZ= 4.0405 ZZXY= 0.0000 N-N= 6.769670095165D+02 E-N=-2.519180399312D+03 KE= 4.960460230907D+02 Exact polarizability: 97.033 0.000 88.188 6.493 0.000 79.780 Approx polarizability: 133.146 0.000 144.630 10.751 0.000 115.939 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -9.5282 0.0004 0.0007 0.0009 0.7943 4.5813 Low frequencies --- 109.5145 160.1702 236.0006 Diagonal vibrational polarizability: 12.1229473 3.4579864 9.7981430 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 -- 109.5121 160.1676 235.9999 Red. masses -- 5.2862 2.3056 4.1807 Frc consts -- 0.0374 0.0348 0.1372 IR Inten -- 0.0530 7.9482 4.6091 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.08 -0.06 0.01 0.00 0.04 -0.09 0.00 0.05 2 6 0.02 -0.08 0.06 0.01 0.00 0.04 -0.09 0.00 0.05 3 6 0.06 0.03 0.08 0.02 0.00 0.00 -0.01 0.00 -0.11 4 6 0.07 0.14 0.05 0.04 0.00 0.00 0.21 0.00 -0.12 5 6 -0.07 0.14 -0.05 0.04 0.00 0.00 0.21 0.00 -0.12 6 6 -0.06 0.03 -0.08 0.02 0.00 0.00 -0.01 0.00 -0.11 7 1 -0.04 -0.14 -0.11 0.00 0.00 0.06 -0.16 0.00 0.21 8 1 0.04 -0.14 0.11 0.00 0.00 0.06 -0.16 0.00 0.21 9 1 0.12 0.03 0.16 0.02 0.00 0.01 0.00 0.00 -0.12 10 1 0.14 0.10 0.11 0.03 0.01 0.00 0.30 0.01 0.02 11 1 -0.14 0.10 -0.11 0.03 -0.01 0.00 0.30 -0.01 0.02 12 1 -0.12 0.03 -0.16 0.02 0.00 0.01 0.00 0.00 -0.12 13 1 0.12 0.25 0.04 0.03 -0.01 0.01 0.28 -0.01 -0.28 14 1 -0.12 0.25 -0.04 0.03 0.01 0.01 0.28 0.01 -0.28 15 6 0.00 -0.16 0.00 -0.20 0.00 0.19 -0.06 0.00 0.10 16 6 -0.02 0.03 -0.05 0.00 0.00 -0.04 0.00 0.00 -0.07 17 6 0.02 0.03 0.05 0.00 0.00 -0.04 0.00 0.00 -0.07 18 1 0.00 -0.06 0.00 -0.10 0.00 0.64 -0.07 0.00 0.02 19 1 -0.20 0.09 -0.06 -0.02 -0.02 -0.03 0.14 -0.01 -0.07 20 1 0.20 0.09 0.06 -0.02 0.02 -0.03 0.14 0.01 -0.07 21 1 0.00 -0.43 0.00 -0.66 0.00 0.13 0.03 0.00 0.11 22 8 0.06 -0.04 -0.30 0.04 0.02 -0.10 -0.10 -0.01 0.16 23 8 -0.06 -0.04 0.30 0.04 -0.02 -0.10 -0.10 0.01 0.16 4 5 6 A A A Frequencies -- 248.8892 349.7034 366.9088 Red. masses -- 1.8070 2.4565 4.4987 Frc consts -- 0.0660 0.1770 0.3568 IR Inten -- 0.0807 1.2694 0.0517 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 -0.03 -0.08 0.00 0.13 0.03 0.17 -0.01 2 6 -0.01 0.03 0.03 -0.08 0.00 0.13 -0.03 0.17 0.01 3 6 0.00 0.01 -0.01 0.03 0.00 -0.07 -0.09 -0.03 0.04 4 6 0.17 -0.01 -0.02 -0.12 0.00 -0.06 0.02 -0.05 0.02 5 6 -0.17 -0.01 0.02 -0.12 0.00 -0.06 -0.02 -0.05 -0.02 6 6 0.00 0.01 0.01 0.03 0.00 -0.07 0.09 -0.03 -0.04 7 1 0.03 0.03 -0.04 -0.26 0.00 0.48 0.08 0.23 -0.02 8 1 -0.03 0.03 0.04 -0.26 0.00 0.48 -0.08 0.23 0.02 9 1 -0.01 0.01 -0.02 0.04 0.00 -0.09 -0.32 -0.03 0.02 10 1 0.40 -0.21 0.18 -0.20 0.00 -0.19 0.11 -0.07 0.15 11 1 -0.40 -0.21 -0.18 -0.20 0.00 -0.19 -0.11 -0.07 -0.15 12 1 0.01 0.01 0.02 0.04 0.00 -0.09 0.32 -0.03 -0.02 13 1 0.36 0.17 -0.25 -0.18 0.01 0.08 0.10 -0.02 -0.09 14 1 -0.36 0.17 0.25 -0.18 -0.01 0.08 -0.10 -0.02 0.09 15 6 0.00 -0.02 0.00 0.07 0.00 0.01 0.00 0.12 0.00 16 6 -0.01 0.01 -0.01 0.07 0.01 -0.03 0.05 -0.18 0.05 17 6 0.01 0.01 0.01 0.07 -0.01 -0.03 -0.05 -0.18 -0.05 18 1 0.00 -0.06 0.00 0.07 0.00 0.02 0.00 0.31 0.00 19 1 0.02 0.02 -0.02 0.11 0.00 -0.03 0.03 -0.28 0.09 20 1 -0.02 0.02 0.02 0.11 0.00 -0.03 -0.03 -0.28 -0.09 21 1 0.00 0.03 0.00 0.06 0.00 0.01 0.00 0.04 0.00 22 8 -0.04 -0.02 0.05 0.07 0.00 0.00 0.21 0.03 -0.08 23 8 0.04 -0.02 -0.05 0.07 0.00 0.00 -0.21 0.03 0.08 7 8 9 A A A Frequencies -- 396.9525 488.9013 583.6537 Red. masses -- 4.5370 4.1431 4.1055 Frc consts -- 0.4212 0.5835 0.8240 IR Inten -- 0.4177 1.9250 0.3545 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 0.02 0.21 0.20 0.00 0.08 0.09 -0.13 0.18 2 6 0.14 0.02 -0.21 0.20 0.00 0.08 -0.09 -0.13 -0.18 3 6 0.10 0.04 -0.10 0.17 -0.02 0.00 -0.19 -0.09 -0.01 4 6 0.03 0.16 -0.09 -0.04 0.00 0.01 -0.03 0.09 -0.03 5 6 -0.03 0.16 0.09 -0.04 0.00 0.01 0.03 0.09 0.03 6 6 -0.10 0.04 0.10 0.17 0.02 0.00 0.19 -0.09 0.01 7 1 -0.26 -0.01 0.41 0.13 -0.04 0.16 0.13 0.04 0.35 8 1 0.26 -0.01 -0.41 0.13 0.04 0.16 -0.13 0.04 -0.35 9 1 0.02 0.04 0.05 0.22 -0.03 0.00 -0.09 -0.10 0.12 10 1 0.02 0.09 -0.15 -0.23 0.03 -0.24 0.14 0.10 0.23 11 1 -0.02 0.09 0.15 -0.23 -0.03 -0.24 -0.14 0.10 -0.23 12 1 -0.02 0.04 -0.05 0.22 0.03 0.00 0.09 -0.10 -0.12 13 1 0.01 0.17 -0.05 -0.19 -0.02 0.29 0.10 0.10 -0.28 14 1 -0.01 0.17 0.05 -0.19 0.02 0.29 -0.10 0.10 0.28 15 6 0.00 -0.04 0.00 -0.13 0.00 -0.06 0.00 0.06 0.00 16 6 0.09 -0.09 -0.04 -0.02 0.00 -0.11 -0.09 -0.03 0.00 17 6 -0.09 -0.09 0.04 -0.02 0.00 -0.11 0.09 -0.03 0.00 18 1 0.00 0.05 0.00 -0.15 0.00 -0.16 0.00 -0.04 0.00 19 1 0.18 -0.07 -0.06 -0.03 -0.03 -0.10 -0.10 -0.04 0.01 20 1 -0.18 -0.07 0.06 -0.03 0.03 -0.10 0.10 -0.04 -0.01 21 1 0.00 -0.01 0.00 -0.02 0.00 -0.05 0.00 0.02 0.00 22 8 0.08 -0.09 0.04 -0.17 -0.01 0.04 -0.06 0.10 -0.05 23 8 -0.08 -0.09 -0.04 -0.17 0.01 0.04 0.06 0.10 0.05 10 11 12 A A A Frequencies -- 620.4848 638.2059 717.2719 Red. masses -- 3.7072 5.9087 1.5310 Frc consts -- 0.8409 1.4180 0.4641 IR Inten -- 0.3779 3.9910 35.9984 Atom AN X Y Z X Y Z X Y Z 1 6 -0.16 0.06 0.14 -0.14 -0.01 -0.07 -0.04 0.00 0.12 2 6 0.16 0.06 -0.14 -0.14 0.01 -0.07 -0.04 0.00 0.12 3 6 0.02 0.03 0.13 0.03 0.29 0.01 -0.02 -0.03 0.02 4 6 0.01 -0.11 0.14 0.01 0.05 0.22 0.00 -0.01 -0.05 5 6 -0.01 -0.11 -0.14 0.01 -0.05 0.22 0.00 0.01 -0.05 6 6 -0.02 0.03 -0.13 0.03 -0.29 0.01 -0.02 0.03 0.02 7 1 -0.31 -0.02 0.33 0.03 0.19 -0.13 0.30 -0.02 -0.59 8 1 0.31 -0.02 -0.33 0.03 -0.19 -0.13 0.30 0.02 -0.59 9 1 0.02 0.03 -0.05 0.10 0.29 0.04 -0.03 -0.03 0.03 10 1 0.07 -0.09 0.24 -0.07 -0.07 0.03 -0.06 0.06 -0.09 11 1 -0.07 -0.09 -0.24 -0.07 0.07 0.03 -0.06 -0.06 -0.09 12 1 -0.02 0.03 0.05 0.10 -0.29 0.04 -0.03 0.03 0.03 13 1 0.07 -0.04 0.08 -0.04 -0.09 0.21 -0.06 -0.01 0.05 14 1 -0.07 -0.04 -0.08 -0.04 0.09 0.21 -0.06 0.01 0.05 15 6 0.00 -0.05 0.00 0.00 0.00 0.01 0.02 0.00 0.02 16 6 -0.05 0.05 0.12 0.10 0.05 -0.21 0.02 -0.01 -0.06 17 6 0.05 0.05 -0.12 0.10 -0.05 -0.21 0.02 0.01 -0.06 18 1 0.00 -0.11 0.00 0.00 0.00 -0.01 0.02 0.00 0.01 19 1 -0.20 -0.07 0.17 0.10 -0.19 -0.12 0.05 -0.06 -0.04 20 1 0.20 -0.07 -0.17 0.10 0.19 -0.12 0.05 0.06 -0.04 21 1 0.00 -0.04 0.00 0.03 0.00 0.01 0.04 0.00 0.02 22 8 -0.04 0.02 -0.02 -0.02 0.00 0.03 0.01 0.01 0.01 23 8 0.04 0.02 0.02 -0.02 0.00 0.03 0.01 -0.01 0.01 13 14 15 A A A Frequencies -- 742.8029 792.4832 795.5019 Red. masses -- 9.8320 5.0924 3.8387 Frc consts -- 3.1962 1.8843 1.4313 IR Inten -- 0.2101 5.0480 0.0531 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.00 0.11 -0.10 0.05 -0.03 -0.01 0.03 2 6 0.03 0.00 0.00 -0.11 -0.10 -0.05 -0.03 0.01 0.03 3 6 0.04 0.04 -0.01 -0.08 0.11 0.01 0.08 0.20 0.02 4 6 0.00 0.01 -0.03 -0.06 -0.02 -0.02 0.03 0.08 -0.15 5 6 0.00 -0.01 -0.03 0.06 -0.02 0.02 0.03 -0.08 -0.15 6 6 0.04 -0.04 -0.01 0.08 0.11 -0.01 0.08 -0.20 0.02 7 1 0.02 0.01 0.04 0.15 -0.03 0.05 0.16 0.15 -0.11 8 1 0.02 -0.01 0.04 -0.15 -0.03 -0.05 0.16 -0.15 -0.11 9 1 0.16 0.04 -0.07 0.22 0.11 -0.06 0.19 0.20 0.04 10 1 -0.02 0.00 -0.07 0.09 -0.06 0.19 -0.08 0.14 -0.28 11 1 -0.02 0.00 -0.07 -0.09 -0.06 -0.19 -0.08 -0.14 -0.28 12 1 0.16 -0.04 -0.07 -0.22 0.11 0.06 0.19 -0.20 0.04 13 1 -0.01 0.02 -0.01 0.06 -0.07 -0.31 -0.07 -0.03 -0.04 14 1 -0.01 -0.02 -0.01 -0.06 -0.07 0.31 -0.07 0.03 -0.04 15 6 0.18 0.00 0.16 0.00 -0.04 0.00 -0.04 0.00 -0.04 16 6 -0.12 0.17 0.00 0.02 0.20 0.14 -0.03 0.11 0.18 17 6 -0.12 -0.17 0.00 -0.02 0.20 -0.14 -0.03 -0.11 0.18 18 1 0.16 0.00 -0.02 0.00 0.27 0.00 -0.04 0.00 0.00 19 1 -0.03 0.05 0.05 0.00 0.15 0.18 -0.17 0.25 0.13 20 1 -0.03 -0.05 0.05 0.00 0.15 -0.18 -0.17 -0.25 0.13 21 1 0.45 0.00 0.23 0.00 0.03 0.00 -0.12 0.00 -0.05 22 8 -0.05 0.48 -0.04 0.18 -0.15 0.05 -0.02 -0.06 -0.02 23 8 -0.05 -0.48 -0.04 -0.18 -0.15 -0.05 -0.02 0.06 -0.02 16 17 18 A A A Frequencies -- 828.3266 833.2641 867.3159 Red. masses -- 1.5159 2.6229 2.2086 Frc consts -- 0.6128 1.0730 0.9788 IR Inten -- 7.9884 4.6354 6.8937 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.01 0.04 0.06 0.03 0.04 0.03 0.00 -0.03 2 6 0.06 0.01 0.04 -0.06 0.03 -0.04 0.03 0.00 -0.03 3 6 -0.01 0.05 0.02 0.00 -0.11 -0.03 -0.04 0.03 0.10 4 6 -0.10 0.05 -0.04 0.02 0.01 0.18 0.03 0.13 -0.08 5 6 -0.10 -0.05 -0.04 -0.02 0.01 -0.18 0.03 -0.13 -0.08 6 6 -0.01 -0.05 0.02 0.00 -0.11 0.03 -0.04 -0.03 0.10 7 1 0.08 -0.01 0.01 0.14 0.20 0.13 -0.07 0.01 0.20 8 1 0.08 0.01 0.01 -0.14 0.20 -0.13 -0.07 -0.01 0.20 9 1 0.01 0.05 0.07 0.03 -0.11 -0.14 -0.19 0.02 0.38 10 1 0.23 -0.29 0.22 -0.01 0.16 0.24 -0.09 0.31 -0.14 11 1 0.23 0.29 0.22 0.01 0.16 -0.24 -0.09 -0.31 -0.14 12 1 0.01 -0.05 0.07 -0.03 -0.11 0.14 -0.19 -0.02 0.38 13 1 0.19 0.34 -0.34 0.02 0.16 0.32 -0.10 -0.02 0.03 14 1 0.19 -0.34 -0.34 -0.02 0.16 -0.32 -0.10 0.02 0.03 15 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.02 16 6 0.02 0.00 -0.03 0.06 0.06 -0.09 -0.02 -0.10 -0.06 17 6 0.02 0.00 -0.03 -0.06 0.06 0.09 -0.02 0.10 -0.06 18 1 0.00 0.00 0.01 0.00 0.10 0.00 0.02 0.00 0.00 19 1 -0.01 -0.07 0.00 0.15 0.24 -0.16 -0.01 -0.29 0.02 20 1 -0.01 0.07 0.00 -0.15 0.24 0.16 -0.01 0.29 0.02 21 1 -0.01 0.00 0.00 0.00 0.01 0.00 0.07 0.00 0.03 22 8 -0.01 0.00 0.00 0.03 -0.04 0.03 0.02 0.02 0.01 23 8 -0.01 0.00 0.00 -0.03 -0.04 -0.03 0.02 -0.02 0.01 19 20 21 A A A Frequencies -- 949.7427 960.2145 966.0185 Red. masses -- 2.3638 2.4325 1.3997 Frc consts -- 1.2563 1.3214 0.7696 IR Inten -- 15.6866 0.2110 1.2312 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.02 -0.06 0.14 -0.04 0.06 0.09 0.00 -0.07 2 6 0.08 -0.02 0.06 0.14 0.04 0.06 -0.09 0.00 0.07 3 6 -0.09 0.04 0.02 -0.13 0.11 -0.05 0.02 0.02 0.02 4 6 -0.06 -0.01 0.03 0.01 -0.08 0.01 0.04 -0.01 -0.01 5 6 0.06 -0.01 -0.03 0.01 0.08 0.01 -0.04 -0.01 0.01 6 6 0.09 0.04 -0.02 -0.13 -0.11 -0.05 -0.02 0.02 -0.02 7 1 -0.32 -0.23 0.10 0.14 -0.05 0.10 -0.20 0.07 0.61 8 1 0.32 -0.23 -0.10 0.14 0.05 0.10 0.20 0.07 -0.61 9 1 -0.26 0.05 0.02 -0.41 0.12 -0.24 0.09 0.01 0.06 10 1 0.04 0.01 0.19 -0.08 0.07 -0.04 -0.05 -0.02 -0.16 11 1 -0.04 0.01 -0.19 -0.08 -0.07 -0.04 0.05 -0.02 0.16 12 1 0.26 0.05 -0.02 -0.41 -0.12 -0.24 -0.09 0.01 -0.06 13 1 0.03 -0.06 -0.20 -0.06 -0.36 -0.11 -0.03 -0.02 0.12 14 1 -0.03 -0.06 0.20 -0.06 0.36 -0.11 0.03 -0.02 -0.12 15 6 0.00 0.16 0.00 0.04 0.00 0.03 0.00 0.03 0.00 16 6 -0.01 0.00 -0.12 -0.02 0.01 -0.01 -0.03 -0.01 0.00 17 6 0.01 0.00 0.12 -0.02 -0.01 -0.01 0.03 -0.01 0.00 18 1 0.00 0.27 0.00 0.04 0.00 0.02 0.00 0.05 0.00 19 1 -0.07 0.19 -0.20 -0.02 -0.02 0.01 -0.06 -0.03 0.01 20 1 0.07 0.19 0.20 -0.02 0.02 0.01 0.06 -0.03 -0.01 21 1 0.00 0.07 0.00 0.02 0.00 0.02 0.00 0.03 0.00 22 8 -0.01 -0.07 0.00 0.01 -0.01 -0.01 0.00 -0.01 0.00 23 8 0.01 -0.07 0.00 0.01 0.01 -0.01 0.00 -0.01 0.00 22 23 24 A A A Frequencies -- 985.0199 997.7984 1022.8937 Red. masses -- 2.5792 4.8968 4.5340 Frc consts -- 1.4745 2.8724 2.7951 IR Inten -- 36.1026 15.8104 10.7389 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 0.12 0.02 0.01 -0.02 0.09 -0.09 0.05 2 6 -0.04 -0.02 -0.12 0.02 -0.01 -0.02 -0.09 -0.09 -0.05 3 6 0.04 0.08 0.04 0.03 -0.01 0.01 -0.04 0.25 0.01 4 6 0.06 -0.03 0.02 0.00 0.01 0.00 0.01 -0.07 0.12 5 6 -0.06 -0.03 -0.02 0.00 -0.01 0.00 -0.01 -0.07 -0.12 6 6 -0.04 0.08 -0.04 0.03 0.01 0.01 0.04 0.25 -0.01 7 1 0.31 0.10 -0.25 -0.04 -0.04 0.02 0.07 -0.13 0.05 8 1 -0.31 0.10 0.25 -0.04 0.04 0.02 -0.07 -0.13 -0.05 9 1 0.19 0.07 0.11 0.29 -0.01 -0.03 -0.11 0.25 0.14 10 1 -0.08 -0.06 -0.20 0.00 -0.06 -0.04 -0.02 -0.10 0.07 11 1 0.08 -0.06 0.20 0.00 0.06 -0.04 0.02 -0.10 -0.07 12 1 -0.19 0.07 -0.11 0.29 0.01 -0.03 0.11 0.25 -0.14 13 1 -0.03 -0.05 0.19 0.01 0.06 0.01 0.02 -0.14 0.04 14 1 0.03 -0.05 -0.19 0.01 -0.06 0.01 -0.02 -0.14 -0.04 15 6 0.00 0.20 0.00 0.25 0.00 0.21 0.00 -0.14 0.00 16 6 -0.08 -0.04 -0.04 -0.25 0.09 -0.12 0.13 -0.08 -0.11 17 6 0.08 -0.04 0.04 -0.25 -0.09 -0.12 -0.13 -0.08 0.11 18 1 0.00 0.29 0.00 0.26 0.00 0.25 0.00 -0.30 0.00 19 1 -0.26 0.00 -0.06 -0.34 0.06 -0.10 0.30 -0.20 -0.07 20 1 0.26 0.00 0.06 -0.34 -0.06 -0.10 -0.30 -0.20 0.07 21 1 0.00 0.12 0.00 0.21 0.00 0.21 0.00 -0.12 0.00 22 8 -0.03 -0.08 -0.02 0.05 -0.15 0.01 0.00 0.09 0.01 23 8 0.03 -0.08 0.02 0.05 0.15 0.01 0.00 0.09 -0.01 25 26 27 A A A Frequencies -- 1025.6766 1048.5511 1062.8584 Red. masses -- 2.4539 2.1320 3.0454 Frc consts -- 1.5210 1.3811 2.0270 IR Inten -- 8.2342 0.9885 10.1218 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 0.03 0.00 0.04 0.03 0.04 0.02 -0.02 2 6 0.04 0.01 0.03 0.00 0.04 -0.03 -0.04 0.02 0.02 3 6 -0.08 -0.05 -0.07 0.01 -0.06 0.16 0.10 0.00 -0.02 4 6 0.01 0.18 0.06 -0.02 -0.02 -0.07 -0.12 0.00 0.01 5 6 0.01 -0.18 0.06 0.02 -0.02 0.07 0.12 0.00 -0.01 6 6 -0.08 0.05 -0.07 -0.01 -0.06 -0.16 -0.10 0.00 0.02 7 1 -0.06 -0.19 -0.05 0.11 0.19 0.04 0.09 0.17 0.11 8 1 -0.06 0.19 -0.05 -0.11 0.19 -0.04 -0.09 0.17 -0.11 9 1 -0.05 -0.04 0.00 0.02 -0.06 0.54 0.36 0.00 0.00 10 1 -0.01 0.36 0.15 0.01 -0.12 -0.09 0.12 -0.06 0.32 11 1 -0.01 -0.36 0.15 -0.01 -0.12 0.09 -0.12 -0.06 -0.32 12 1 -0.05 0.04 0.00 -0.02 -0.06 -0.54 -0.36 0.00 0.00 13 1 -0.03 0.15 0.10 -0.02 -0.11 -0.14 0.07 0.08 -0.29 14 1 -0.03 -0.15 0.10 0.02 -0.11 0.14 -0.07 0.08 0.29 15 6 0.01 0.00 0.00 0.00 -0.05 0.00 0.00 0.15 0.00 16 6 0.05 0.10 -0.01 0.06 0.05 -0.07 0.16 -0.05 0.06 17 6 0.05 -0.10 -0.01 -0.06 0.05 0.07 -0.16 -0.05 -0.06 18 1 0.02 0.00 0.04 0.00 0.01 0.00 0.00 -0.07 0.00 19 1 0.12 0.41 -0.13 0.09 0.17 -0.12 -0.02 -0.06 0.06 20 1 0.12 -0.41 -0.13 -0.09 0.17 0.12 0.02 -0.06 -0.06 21 1 -0.04 0.00 -0.01 0.00 -0.07 0.00 0.00 -0.11 0.00 22 8 -0.02 -0.02 -0.01 0.00 0.01 0.02 -0.11 -0.04 -0.06 23 8 -0.02 0.02 -0.01 0.00 0.01 -0.02 0.11 -0.04 0.06 28 29 30 A A A Frequencies -- 1088.5421 1113.2822 1133.5019 Red. masses -- 2.7727 2.8932 2.0270 Frc consts -- 1.9357 2.1127 1.5344 IR Inten -- 23.9255 12.8863 118.3421 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.03 0.00 -0.03 0.01 -0.02 0.01 -0.01 2 6 0.01 -0.01 -0.03 0.00 -0.03 -0.01 -0.02 -0.01 -0.01 3 6 -0.06 -0.03 0.16 -0.09 0.00 0.00 0.02 -0.01 0.01 4 6 -0.02 -0.10 -0.07 0.12 0.00 -0.02 0.00 -0.02 -0.01 5 6 -0.02 0.10 -0.07 -0.12 0.00 0.02 0.00 0.02 -0.01 6 6 -0.06 0.03 0.16 0.09 0.00 0.00 0.02 0.01 0.01 7 1 -0.18 -0.17 0.05 -0.03 -0.08 -0.01 0.13 0.26 0.08 8 1 -0.18 0.17 0.05 0.03 -0.08 0.01 0.13 -0.26 0.08 9 1 0.26 -0.04 0.25 -0.40 0.00 0.04 -0.29 -0.01 0.16 10 1 -0.02 0.10 0.08 -0.10 0.12 -0.26 0.02 -0.15 -0.07 11 1 -0.02 -0.10 0.08 0.10 0.12 0.26 0.02 0.15 -0.07 12 1 0.26 0.04 0.25 0.40 0.00 -0.04 -0.29 0.01 0.16 13 1 -0.04 -0.34 -0.22 -0.06 -0.09 0.26 0.01 0.06 0.06 14 1 -0.04 0.34 -0.22 0.06 -0.09 -0.26 0.01 -0.06 0.06 15 6 0.02 0.00 -0.01 0.00 0.10 0.00 0.06 0.00 0.18 16 6 0.11 0.13 -0.06 0.16 0.04 0.13 0.07 -0.04 0.02 17 6 0.11 -0.13 -0.06 -0.16 0.04 -0.13 0.07 0.04 0.02 18 1 0.03 0.00 0.07 0.00 -0.05 0.00 -0.05 0.00 -0.24 19 1 0.00 0.18 -0.08 0.13 0.23 0.05 0.03 0.28 -0.12 20 1 0.00 -0.18 -0.08 -0.13 0.23 -0.05 0.03 -0.28 -0.12 21 1 -0.10 0.00 -0.03 0.00 -0.12 0.00 0.39 0.00 0.21 22 8 -0.04 -0.01 0.00 -0.07 -0.04 -0.05 -0.08 -0.03 -0.08 23 8 -0.04 0.01 0.00 0.07 -0.04 0.05 -0.08 0.03 -0.08 31 32 33 A A A Frequencies -- 1149.7778 1163.0210 1186.1678 Red. masses -- 1.3153 1.0843 2.0990 Frc consts -- 1.0245 0.8641 1.7400 IR Inten -- 28.5190 8.0499 119.6477 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.01 0.00 0.02 0.00 -0.01 -0.01 0.00 2 6 0.00 0.02 0.01 0.00 -0.02 0.00 -0.01 0.01 0.00 3 6 0.01 0.02 -0.03 -0.01 -0.02 0.02 0.02 0.01 -0.02 4 6 0.00 0.01 0.01 -0.02 0.00 -0.01 0.00 0.00 0.00 5 6 0.00 -0.01 0.01 -0.02 0.00 -0.01 0.00 0.00 0.00 6 6 0.01 -0.02 -0.03 -0.01 0.02 0.02 0.02 -0.01 -0.02 7 1 -0.21 -0.40 -0.14 0.17 0.32 0.09 -0.06 -0.11 -0.05 8 1 -0.21 0.40 -0.14 0.17 -0.32 0.09 -0.06 0.11 -0.05 9 1 0.25 0.02 -0.03 0.13 -0.02 -0.31 -0.01 0.01 -0.09 10 1 0.00 0.07 0.05 0.01 0.33 0.25 0.01 0.04 0.04 11 1 0.00 -0.07 0.05 0.01 -0.33 0.25 0.01 -0.04 0.04 12 1 0.25 -0.02 -0.03 0.13 0.02 -0.31 -0.01 -0.01 -0.09 13 1 -0.01 -0.11 -0.08 -0.01 0.02 -0.01 0.00 0.04 0.04 14 1 -0.01 0.11 -0.08 -0.01 -0.02 -0.01 0.00 -0.04 0.04 15 6 -0.02 0.00 0.10 -0.01 0.00 0.03 0.21 0.00 -0.03 16 6 0.02 -0.04 0.03 0.02 0.01 -0.01 0.05 -0.05 0.04 17 6 0.02 0.04 0.03 0.02 -0.01 -0.01 0.05 0.05 0.04 18 1 -0.12 0.00 -0.29 -0.04 0.00 -0.08 0.36 0.00 0.61 19 1 -0.04 -0.23 0.11 -0.06 -0.21 0.09 -0.07 -0.18 0.09 20 1 -0.04 0.23 0.11 -0.06 0.21 0.09 -0.07 0.18 0.09 21 1 0.31 0.00 0.13 0.08 0.00 0.04 -0.48 0.00 -0.13 22 8 -0.02 -0.02 -0.05 -0.01 -0.01 -0.01 -0.11 0.00 -0.02 23 8 -0.02 0.02 -0.05 -0.01 0.01 -0.01 -0.11 0.00 -0.02 34 35 36 A A A Frequencies -- 1201.6919 1212.5854 1260.4523 Red. masses -- 1.2940 1.0618 1.1811 Frc consts -- 1.1010 0.9198 1.1055 IR Inten -- 3.4417 0.0204 0.2139 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 -0.02 0.00 0.00 0.00 -0.02 0.01 -0.01 2 6 0.00 0.04 -0.02 0.00 0.00 0.00 0.02 0.01 0.01 3 6 -0.01 0.02 0.07 0.00 0.00 0.00 -0.04 -0.01 0.01 4 6 0.03 -0.03 -0.04 0.00 0.00 0.00 0.07 0.00 0.00 5 6 0.03 0.03 -0.04 0.00 0.00 0.00 -0.07 0.00 0.00 6 6 -0.01 -0.02 0.07 0.00 0.00 0.00 0.04 -0.01 -0.01 7 1 -0.14 -0.22 -0.02 0.00 0.00 0.00 -0.02 0.02 -0.01 8 1 -0.14 0.22 -0.02 0.00 0.00 0.00 0.02 0.02 0.01 9 1 -0.20 0.03 -0.31 0.00 0.00 -0.04 0.34 -0.01 -0.06 10 1 0.01 -0.02 -0.05 0.01 0.01 0.01 -0.04 0.40 0.10 11 1 0.01 0.02 -0.05 -0.01 0.01 -0.01 0.04 0.40 -0.10 12 1 -0.20 -0.03 -0.31 0.00 0.00 0.04 -0.34 -0.01 0.06 13 1 0.02 0.40 0.34 0.00 -0.01 0.01 -0.04 -0.40 -0.14 14 1 0.02 -0.40 0.34 0.00 -0.01 -0.01 0.04 -0.40 0.14 15 6 -0.02 0.00 0.01 0.00 -0.03 0.00 0.00 0.01 0.00 16 6 0.02 0.04 -0.01 0.00 0.00 0.00 0.01 0.00 -0.03 17 6 0.02 -0.04 -0.01 0.00 0.00 0.00 -0.01 0.00 0.03 18 1 -0.03 0.00 -0.05 0.00 0.70 0.00 0.00 -0.04 0.00 19 1 -0.06 -0.05 0.02 -0.01 -0.07 0.03 0.05 -0.14 0.03 20 1 -0.06 0.05 0.02 0.01 -0.07 -0.03 -0.05 -0.14 -0.03 21 1 0.06 0.00 0.02 0.00 -0.70 0.00 0.00 0.02 0.00 22 8 0.00 -0.01 0.00 -0.02 0.02 0.02 0.00 0.00 0.00 23 8 0.00 0.01 0.00 0.02 0.02 -0.02 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1281.8175 1296.2547 1317.7212 Red. masses -- 1.4952 1.6523 1.2654 Frc consts -- 1.4474 1.6358 1.2945 IR Inten -- 3.3799 0.5910 0.2916 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 0.00 -0.01 0.02 -0.01 -0.02 0.03 0.00 2 6 -0.03 0.03 0.00 0.01 0.02 0.01 0.02 0.03 0.00 3 6 0.11 0.02 0.02 0.02 0.00 -0.11 -0.08 -0.01 -0.01 4 6 -0.04 -0.02 -0.01 0.01 0.02 0.09 -0.01 -0.01 0.01 5 6 -0.04 0.02 -0.01 -0.01 0.02 -0.09 0.01 -0.01 -0.01 6 6 0.11 -0.02 0.02 -0.02 0.00 0.11 0.08 -0.01 0.01 7 1 -0.08 -0.15 -0.07 -0.04 -0.04 -0.02 -0.11 -0.13 -0.05 8 1 -0.08 0.15 -0.07 0.04 -0.04 0.02 0.11 -0.13 0.05 9 1 -0.27 0.03 -0.08 0.04 -0.02 0.52 0.32 -0.02 0.14 10 1 0.03 0.30 0.31 -0.03 -0.10 -0.05 0.00 -0.21 -0.11 11 1 0.03 -0.30 0.31 0.03 -0.10 0.05 0.00 -0.21 0.11 12 1 -0.27 -0.03 -0.08 -0.04 -0.02 -0.52 -0.32 -0.02 -0.14 13 1 0.00 -0.10 -0.15 0.02 -0.27 -0.17 0.01 0.22 0.15 14 1 0.00 0.10 -0.15 -0.02 -0.27 0.17 -0.01 0.22 -0.15 15 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 16 6 -0.02 -0.06 -0.02 -0.05 -0.02 0.06 -0.01 0.03 -0.02 17 6 -0.02 0.06 -0.02 0.05 -0.02 -0.06 0.01 0.03 0.02 18 1 0.00 0.00 0.00 0.00 0.06 0.00 0.00 0.11 0.00 19 1 -0.20 0.29 -0.16 0.11 0.24 -0.05 0.34 -0.26 0.09 20 1 -0.20 -0.29 -0.16 -0.11 0.24 0.05 -0.34 -0.26 -0.09 21 1 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 0.10 0.00 22 8 0.01 0.02 0.02 0.00 0.00 0.00 -0.02 -0.02 -0.03 23 8 0.01 -0.02 0.02 0.00 0.00 0.00 0.02 -0.02 0.03 40 41 42 A A A Frequencies -- 1329.3752 1338.0541 1364.1845 Red. masses -- 1.3074 1.3150 1.6688 Frc consts -- 1.3613 1.3872 1.8298 IR Inten -- 0.7033 0.0045 0.3406 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.04 0.01 -0.03 -0.02 -0.01 -0.02 -0.01 -0.01 2 6 -0.02 0.04 -0.01 0.03 -0.02 0.01 -0.02 0.01 -0.01 3 6 -0.05 0.01 0.01 -0.04 -0.01 0.05 0.08 -0.06 0.01 4 6 0.00 -0.02 -0.03 0.00 0.07 0.05 -0.01 0.06 0.02 5 6 0.00 -0.02 0.03 0.00 0.07 -0.05 -0.01 -0.06 0.02 6 6 0.05 0.01 -0.01 0.04 -0.01 -0.05 0.08 0.06 0.01 7 1 -0.13 -0.22 -0.07 0.07 0.14 0.04 -0.03 -0.02 -0.03 8 1 0.13 -0.22 0.07 -0.07 0.14 -0.04 -0.03 0.02 -0.03 9 1 0.34 0.00 -0.04 0.13 0.00 -0.36 -0.47 -0.04 -0.03 10 1 0.02 0.05 0.05 -0.03 -0.36 -0.29 0.00 -0.11 -0.08 11 1 -0.02 0.05 -0.05 0.03 -0.36 0.29 0.00 0.11 -0.08 12 1 -0.34 0.00 0.04 -0.13 0.00 0.36 -0.47 0.04 -0.03 13 1 -0.01 0.16 0.13 0.00 -0.18 -0.17 -0.01 -0.20 -0.21 14 1 0.01 0.16 -0.13 0.00 -0.18 0.17 -0.01 0.20 -0.21 15 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 16 6 0.01 -0.07 0.03 0.01 -0.03 0.00 0.01 0.12 0.00 17 6 -0.01 -0.07 -0.03 -0.01 -0.03 0.00 0.01 -0.12 0.00 18 1 0.00 -0.12 0.00 0.00 -0.05 0.00 -0.02 0.00 -0.04 19 1 -0.12 0.43 -0.17 0.07 0.14 -0.06 -0.01 -0.33 0.19 20 1 0.12 0.43 0.17 -0.07 0.14 0.06 -0.01 0.33 0.19 21 1 0.00 -0.18 0.00 0.00 -0.07 0.00 -0.01 0.00 0.00 22 8 0.02 0.02 0.02 0.00 0.01 0.00 -0.01 -0.02 -0.01 23 8 -0.02 0.02 -0.02 0.00 0.01 0.00 -0.01 0.02 -0.01 43 44 45 A A A Frequencies -- 1369.8672 1386.3075 1386.8490 Red. masses -- 1.2563 1.4651 1.3192 Frc consts -- 1.3890 1.6590 1.4949 IR Inten -- 7.8438 0.1540 1.1553 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.06 0.02 0.03 -0.01 -0.01 -0.01 2 6 0.00 0.01 0.00 -0.06 0.02 -0.03 -0.01 0.01 -0.01 3 6 0.03 0.02 -0.02 0.07 0.00 0.06 0.01 0.00 0.09 4 6 -0.01 -0.06 -0.02 -0.01 0.00 -0.02 0.00 0.06 0.01 5 6 -0.01 0.06 -0.02 0.01 0.00 0.02 0.00 -0.06 0.01 6 6 0.03 -0.02 -0.02 -0.07 0.00 -0.06 0.01 0.00 0.08 7 1 -0.01 -0.03 0.00 -0.08 -0.21 -0.04 -0.02 -0.02 0.00 8 1 -0.01 0.03 0.00 0.08 -0.21 0.04 -0.02 0.02 0.00 9 1 -0.07 0.03 0.22 -0.12 0.01 -0.18 0.08 0.01 -0.43 10 1 0.02 0.19 0.20 0.02 0.10 0.08 -0.03 -0.11 -0.15 11 1 0.02 -0.19 0.20 -0.02 0.10 -0.08 -0.03 0.11 -0.15 12 1 -0.07 -0.03 0.22 0.12 0.01 0.18 0.08 -0.01 -0.43 13 1 0.01 0.11 0.08 -0.01 -0.08 -0.09 0.01 -0.14 -0.19 14 1 0.01 -0.11 0.08 0.01 -0.08 0.09 0.01 0.14 -0.19 15 6 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 16 6 -0.06 0.03 0.01 -0.06 -0.02 0.02 -0.03 -0.05 0.00 17 6 -0.06 -0.03 0.01 0.06 -0.02 -0.02 -0.03 0.05 0.00 18 1 0.02 0.00 0.02 0.00 0.21 0.00 0.02 0.00 0.04 19 1 0.57 -0.10 0.06 0.54 0.15 -0.05 0.42 0.14 -0.09 20 1 0.57 0.10 0.06 -0.54 0.15 0.05 0.42 -0.14 -0.09 21 1 0.00 0.00 0.00 0.00 0.17 0.00 0.01 0.00 0.00 22 8 -0.01 -0.02 -0.02 -0.02 -0.01 -0.03 -0.01 0.00 -0.01 23 8 -0.01 0.02 -0.02 0.02 -0.01 0.03 -0.01 0.00 -0.01 46 47 48 A A A Frequencies -- 1402.2854 1448.4196 1506.0693 Red. masses -- 1.5367 1.2769 1.0743 Frc consts -- 1.7804 1.5783 1.4357 IR Inten -- 0.7725 8.1384 1.1149 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.06 -0.05 -0.01 0.00 -0.01 0.00 0.00 0.00 2 6 0.09 -0.06 0.05 0.01 0.00 0.01 0.00 0.00 0.00 3 6 -0.02 0.05 -0.01 -0.02 0.00 -0.01 0.00 0.00 -0.01 4 6 0.00 -0.04 -0.03 0.00 0.00 0.00 0.00 0.04 -0.04 5 6 0.00 -0.04 0.03 0.00 0.00 0.00 0.00 0.04 0.04 6 6 0.02 0.05 0.01 0.02 0.00 0.01 0.00 0.00 0.01 7 1 0.21 0.46 0.11 0.01 0.02 0.00 0.01 0.02 0.00 8 1 -0.21 0.46 -0.11 -0.01 0.02 0.00 -0.01 0.02 0.00 9 1 0.06 0.05 0.03 0.05 0.00 -0.01 0.00 0.01 0.01 10 1 0.00 0.15 0.10 0.00 -0.01 -0.01 0.32 -0.24 0.28 11 1 0.00 0.15 -0.10 0.00 -0.01 0.01 -0.32 -0.24 -0.28 12 1 -0.06 0.05 -0.03 -0.05 0.00 0.01 0.00 0.01 -0.01 13 1 0.01 0.16 0.11 0.00 -0.01 0.00 -0.29 -0.27 0.32 14 1 -0.01 0.16 -0.11 0.00 -0.01 0.00 0.29 -0.27 -0.32 15 6 0.00 0.00 0.00 0.00 -0.12 0.00 0.00 0.00 0.00 16 6 -0.05 -0.03 0.03 0.05 -0.02 0.01 0.00 0.00 0.00 17 6 0.05 -0.03 -0.03 -0.05 -0.02 -0.01 0.00 0.00 0.00 18 1 0.00 0.06 0.00 0.00 0.62 0.00 0.00 0.00 0.00 19 1 0.30 0.18 -0.07 -0.18 0.08 -0.02 0.01 0.00 0.00 20 1 -0.30 0.18 0.07 0.18 0.08 0.02 -0.01 0.00 0.00 21 1 0.00 -0.01 0.00 0.00 0.71 0.00 0.00 0.01 0.00 22 8 0.00 0.00 -0.01 -0.03 0.01 -0.02 0.00 0.00 0.00 23 8 0.00 0.00 0.01 0.03 0.01 0.02 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 1524.1947 1574.5116 1685.7793 Red. masses -- 1.0984 1.0936 5.7912 Frc consts -- 1.5035 1.5973 9.6967 IR Inten -- 6.5179 4.1567 1.1138 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.05 0.46 0.02 2 6 0.00 0.01 0.00 0.00 0.00 0.00 0.05 -0.46 0.02 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.06 0.00 4 6 0.00 0.04 -0.05 0.00 0.01 -0.01 0.00 -0.01 -0.01 5 6 0.00 -0.04 -0.05 0.00 -0.01 -0.01 0.00 0.01 -0.01 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.06 0.00 7 1 0.01 0.00 0.00 0.00 0.00 0.00 -0.37 -0.12 -0.19 8 1 0.01 0.00 0.00 0.00 0.00 0.00 -0.37 0.12 -0.19 9 1 0.01 0.00 -0.03 0.00 0.00 0.00 -0.25 0.07 -0.13 10 1 0.32 -0.24 0.27 0.05 -0.04 0.05 0.04 0.00 0.05 11 1 0.32 0.24 0.27 0.05 0.04 0.05 0.04 0.00 0.05 12 1 0.01 0.00 -0.03 0.00 0.00 0.00 -0.25 -0.07 -0.13 13 1 -0.29 -0.26 0.31 -0.05 -0.05 0.04 -0.03 -0.01 0.06 14 1 -0.29 0.26 0.31 -0.05 0.05 0.04 -0.03 0.01 0.06 15 6 0.01 0.00 0.01 -0.07 0.00 -0.05 0.00 0.00 0.00 16 6 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 17 6 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.01 0.00 18 1 -0.02 0.00 -0.11 0.13 0.00 0.67 0.00 0.00 0.00 19 1 0.03 0.00 -0.01 -0.01 0.00 0.01 0.04 0.03 0.00 20 1 0.03 0.00 -0.01 -0.01 0.00 0.01 0.04 -0.03 0.00 21 1 -0.11 0.00 -0.02 0.70 0.00 0.07 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2970.7994 3056.6304 3063.0454 Red. masses -- 1.0691 1.0966 1.0613 Frc consts -- 5.5590 6.0364 5.8668 IR Inten -- 102.6681 87.7228 18.1188 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.04 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.04 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.11 0.00 10 1 0.00 0.00 0.00 0.01 0.01 -0.01 0.40 0.17 -0.25 11 1 0.00 0.00 0.00 0.01 -0.01 -0.01 -0.40 0.17 0.25 12 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.11 0.00 13 1 -0.01 0.00 0.00 0.00 0.00 0.00 -0.40 0.16 -0.19 14 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.40 0.16 0.19 15 6 0.00 0.00 -0.07 -0.08 0.00 0.04 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 17 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 18 1 0.20 0.00 -0.07 0.94 0.00 -0.23 0.00 0.00 0.00 19 1 0.00 0.01 0.01 0.00 0.03 0.08 0.00 0.04 0.11 20 1 0.00 -0.01 0.01 0.00 -0.03 0.08 0.00 0.04 -0.11 21 1 -0.14 0.00 0.96 0.01 0.00 -0.18 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3067.0451 3072.5345 3080.7053 Red. masses -- 1.0868 1.0623 1.0873 Frc consts -- 6.0232 5.9087 6.0800 IR Inten -- 1.8669 33.2105 73.9805 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.01 0.00 0.00 0.02 0.00 0.00 0.02 0.00 4 6 0.00 0.01 -0.01 0.00 -0.03 0.04 0.00 0.01 -0.01 5 6 0.00 0.01 0.01 0.00 0.03 0.04 0.00 -0.01 -0.01 6 6 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 9 1 0.00 -0.09 0.00 0.00 -0.19 0.00 0.00 -0.21 -0.01 10 1 -0.08 -0.03 0.05 0.38 0.17 -0.25 -0.07 -0.03 0.05 11 1 0.08 -0.03 -0.05 0.39 -0.17 -0.25 -0.07 0.03 0.05 12 1 0.00 -0.09 0.00 0.00 0.19 0.00 0.00 0.21 -0.01 13 1 0.08 -0.03 0.04 -0.40 0.16 -0.19 0.06 -0.02 0.03 14 1 -0.08 -0.03 -0.04 -0.40 -0.16 -0.19 0.06 0.02 0.03 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 16 6 0.00 -0.02 -0.05 0.00 0.00 0.00 0.00 -0.02 -0.05 17 6 0.00 -0.02 0.05 0.00 0.00 0.00 0.00 0.02 -0.05 18 1 0.00 0.00 0.00 -0.03 0.00 0.01 -0.11 0.00 0.03 19 1 0.01 0.25 0.64 0.00 0.02 0.05 0.01 0.25 0.61 20 1 -0.01 0.25 -0.64 0.00 -0.02 0.05 0.01 -0.25 0.61 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3093.6113 3097.3430 3099.5190 Red. masses -- 1.0862 1.0877 1.1067 Frc consts -- 6.1249 6.1479 6.2642 IR Inten -- 74.9455 1.8471 0.1257 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.06 0.00 0.00 -0.06 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.01 0.00 -0.01 0.01 -0.07 0.00 0.00 5 6 0.00 0.00 -0.01 0.00 0.01 0.01 0.07 0.00 0.00 6 6 0.00 -0.06 0.00 0.00 0.06 0.00 0.00 0.00 0.00 7 1 0.04 -0.03 0.02 -0.03 0.03 -0.01 0.00 0.00 0.00 8 1 -0.04 -0.03 -0.02 -0.03 -0.03 -0.01 0.00 0.00 0.00 9 1 0.02 0.69 0.01 0.02 0.64 0.01 0.00 0.02 0.00 10 1 0.04 0.02 -0.03 0.09 0.04 -0.06 0.37 0.17 -0.26 11 1 -0.04 0.02 0.03 0.09 -0.04 -0.06 -0.37 0.17 0.26 12 1 -0.02 0.69 -0.01 0.02 -0.64 0.01 0.00 0.02 0.00 13 1 -0.07 0.03 -0.03 -0.10 0.04 -0.05 0.43 -0.18 0.22 14 1 0.07 0.03 0.03 -0.10 -0.04 -0.05 -0.43 -0.18 -0.22 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 -0.01 0.00 -0.01 -0.02 0.00 0.00 0.00 17 6 0.00 0.00 0.01 0.00 0.01 -0.02 0.00 0.00 0.00 18 1 0.00 0.00 0.00 -0.04 0.00 0.01 0.00 0.00 0.00 19 1 0.00 0.04 0.10 0.00 0.09 0.21 0.00 0.00 0.00 20 1 0.00 0.04 -0.10 0.00 -0.09 0.21 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3118.1430 3181.2135 3203.7370 Red. masses -- 1.1058 1.0857 1.1022 Frc consts -- 6.3348 6.4735 6.6652 IR Inten -- 39.6569 6.8667 29.0951 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.04 0.03 -0.02 -0.05 0.04 -0.02 2 6 0.00 0.00 0.00 0.04 0.03 0.02 -0.05 -0.04 -0.02 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.07 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 0.52 -0.39 0.26 0.52 -0.39 0.26 8 1 0.00 0.00 0.00 -0.52 -0.39 -0.26 0.52 0.39 0.26 9 1 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 10 1 0.38 0.17 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.38 -0.17 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 13 1 0.42 -0.18 0.21 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.42 0.18 0.21 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 20 1 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.01 21 1 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 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 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 897.057851527.454931666.88908 X 0.99994 0.00000 0.01128 Y 0.00000 1.00000 0.00000 Z -0.01128 0.00000 0.99994 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09655 0.05670 0.05196 Rotational constants (GHZ): 2.01184 1.18153 1.08270 Zero-point vibrational energy 524084.9 (Joules/Mol) 125.25931 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 157.56 230.45 339.55 358.10 503.14 (Kelvin) 527.90 571.13 703.42 839.75 892.74 918.23 1031.99 1068.73 1140.21 1144.55 1191.78 1198.88 1247.87 1366.47 1381.53 1389.88 1417.22 1435.61 1471.71 1475.72 1508.63 1529.21 1566.17 1601.76 1630.85 1654.27 1673.33 1706.63 1728.96 1744.64 1813.51 1844.25 1865.02 1895.90 1912.67 1925.16 1962.75 1970.93 1994.58 1995.36 2017.57 2083.95 2166.90 2192.97 2265.37 2425.46 4274.31 4397.80 4407.03 4412.79 4420.69 4432.44 4451.01 4456.38 4459.51 4486.31 4577.05 4609.46 Zero-point correction= 0.199613 (Hartree/Particle) Thermal correction to Energy= 0.207676 Thermal correction to Enthalpy= 0.208620 Thermal correction to Gibbs Free Energy= 0.166887 Sum of electronic and zero-point Energies= -500.402066 Sum of electronic and thermal Energies= -500.394003 Sum of electronic and thermal Enthalpies= -500.393059 Sum of electronic and thermal Free Energies= -500.434792 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 130.319 33.896 87.835 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.214 Vibrational 128.541 27.934 17.652 Vibration 1 0.606 1.942 3.278 Vibration 2 0.622 1.891 2.548 Vibration 3 0.655 1.786 1.833 Vibration 4 0.662 1.765 1.738 Vibration 5 0.727 1.576 1.168 Vibration 6 0.740 1.540 1.093 Vibration 7 0.763 1.477 0.974 Vibration 8 0.845 1.275 0.686 Vibration 9 0.941 1.067 0.479 Vibration 10 0.981 0.989 0.416 Q Log10(Q) Ln(Q) Total Bot 0.172701D-76 -76.762706 -176.752662 Total V=0 0.112952D+16 15.052893 34.660568 Vib (Bot) 0.433033D-90 -90.363479 -208.069600 Vib (Bot) 1 0.187041D+01 0.271938 0.626160 Vib (Bot) 2 0.126215D+01 0.101110 0.232815 Vib (Bot) 3 0.832355D+00 -0.079691 -0.183496 Vib (Bot) 4 0.784583D+00 -0.105361 -0.242603 Vib (Bot) 5 0.527690D+00 -0.277621 -0.639246 Vib (Bot) 6 0.497241D+00 -0.303433 -0.698680 Vib (Bot) 7 0.450011D+00 -0.346777 -0.798483 Vib (Bot) 8 0.339465D+00 -0.469205 -1.080384 Vib (Bot) 9 0.260127D+00 -0.584814 -1.346585 Vib (Bot) 10 0.235567D+00 -0.627885 -1.445758 Vib (V=0) 0.283217D+02 1.452120 3.343630 Vib (V=0) 1 0.243609D+01 0.386694 0.890395 Vib (V=0) 2 0.185758D+01 0.268947 0.619273 Vib (V=0) 3 0.147099D+01 0.167609 0.385933 Vib (V=0) 4 0.143036D+01 0.155446 0.357927 Vib (V=0) 5 0.122695D+01 0.088827 0.204532 Vib (V=0) 6 0.120516D+01 0.081044 0.186611 Vib (V=0) 7 0.117269D+01 0.069183 0.159299 Vib (V=0) 8 0.110435D+01 0.043106 0.099255 Vib (V=0) 9 0.106362D+01 0.026786 0.061677 Vib (V=0) 10 0.105271D+01 0.022310 0.051371 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.540996D+06 5.733194 13.201167 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010677 0.000014166 -0.000010659 2 6 0.000011098 -0.000014470 -0.000010757 3 6 -0.000033833 0.000004651 0.000019584 4 6 0.000006148 0.000032578 -0.000008062 5 6 0.000006366 -0.000032643 -0.000008648 6 6 -0.000032914 -0.000004268 0.000019948 7 1 -0.000001753 -0.000004054 0.000001467 8 1 -0.000001868 0.000004202 0.000001473 9 1 0.000004241 -0.000000527 -0.000005064 10 1 0.000000585 -0.000005996 0.000000488 11 1 0.000000415 0.000006008 0.000000738 12 1 0.000004127 0.000000466 -0.000005167 13 1 -0.000000610 -0.000007192 -0.000000310 14 1 -0.000000670 0.000007071 -0.000000253 15 6 0.000040587 0.000001152 -0.000056745 16 6 0.000053408 -0.000038108 -0.000022142 17 6 0.000050829 0.000037584 -0.000020526 18 1 -0.000022246 -0.000000225 0.000020509 19 1 0.000000545 -0.000002339 -0.000001834 20 1 0.000000923 0.000002335 -0.000002066 21 1 -0.000011475 -0.000000017 0.000026175 22 8 -0.000043108 -0.000030571 0.000031690 23 8 -0.000041472 0.000030199 0.000030160 ------------------------------------------------------------------- Cartesian Forces: Max 0.000056745 RMS 0.000020765 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000043691 RMS 0.000008358 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 --- 0.00337 0.00351 0.00378 0.01037 0.01355 Eigenvalues --- 0.01957 0.02283 0.02426 0.02734 0.03415 Eigenvalues --- 0.03797 0.03984 0.04028 0.04253 0.04457 Eigenvalues --- 0.04536 0.04884 0.05621 0.06028 0.06483 Eigenvalues --- 0.06742 0.06796 0.07854 0.08195 0.08429 Eigenvalues --- 0.08583 0.08811 0.09468 0.09771 0.10097 Eigenvalues --- 0.10658 0.11026 0.11120 0.11414 0.12515 Eigenvalues --- 0.17343 0.17922 0.19549 0.19729 0.22062 Eigenvalues --- 0.22899 0.23671 0.24695 0.25438 0.26768 Eigenvalues --- 0.27028 0.29433 0.29939 0.31667 0.31883 Eigenvalues --- 0.33320 0.33350 0.33663 0.33815 0.33872 Eigenvalues --- 0.33915 0.34092 0.34336 0.34866 0.35895 Eigenvalues --- 0.35992 0.39309 0.53226 Angle between quadratic step and forces= 59.64 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00010604 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53093 0.00000 0.00000 -0.00002 -0.00002 2.53091 R2 2.86146 0.00001 0.00000 0.00009 0.00009 2.86155 R3 2.05242 0.00000 0.00000 0.00000 0.00000 2.05242 R4 2.86146 0.00001 0.00000 0.00009 0.00009 2.86155 R5 2.05242 0.00000 0.00000 0.00000 0.00000 2.05242 R6 2.93664 -0.00001 0.00000 -0.00006 -0.00006 2.93658 R7 2.06617 0.00000 0.00000 0.00000 0.00000 2.06617 R8 2.93141 -0.00001 0.00000 -0.00007 -0.00007 2.93134 R9 2.93672 0.00001 0.00000 0.00012 0.00012 2.93684 R10 2.06674 0.00000 0.00000 -0.00001 -0.00001 2.06673 R11 2.06742 0.00000 0.00000 -0.00001 -0.00001 2.06741 R12 2.93665 -0.00001 0.00000 -0.00007 -0.00007 2.93658 R13 2.06674 0.00000 0.00000 -0.00001 -0.00001 2.06673 R14 2.06742 0.00000 0.00000 -0.00001 -0.00001 2.06741 R15 2.06617 0.00000 0.00000 0.00000 0.00000 2.06617 R16 2.93141 -0.00001 0.00000 -0.00007 -0.00007 2.93134 R17 2.07292 0.00002 0.00000 0.00007 0.00007 2.07299 R18 2.08397 0.00002 0.00000 0.00010 0.00010 2.08407 R19 2.67039 -0.00003 0.00000 -0.00013 -0.00013 2.67026 R20 2.67038 -0.00003 0.00000 -0.00012 -0.00012 2.67026 R21 2.93823 -0.00004 0.00000 -0.00017 -0.00017 2.93807 R22 2.06770 0.00000 0.00000 -0.00001 -0.00001 2.06769 R23 2.69858 0.00004 0.00000 0.00018 0.00018 2.69876 R24 2.06770 0.00000 0.00000 -0.00001 -0.00001 2.06769 R25 2.69859 0.00004 0.00000 0.00017 0.00017 2.69876 A1 1.99681 0.00000 0.00000 -0.00001 -0.00001 1.99680 A2 2.16157 0.00001 0.00000 0.00006 0.00006 2.16162 A3 2.12471 0.00000 0.00000 -0.00005 -0.00005 2.12465 A4 1.99681 0.00000 0.00000 -0.00001 -0.00001 1.99680 A5 2.16156 0.00001 0.00000 0.00006 0.00006 2.16162 A6 2.12471 0.00000 0.00000 -0.00005 -0.00005 2.12465 A7 1.88655 0.00000 0.00000 -0.00003 -0.00003 1.88652 A8 1.96741 0.00000 0.00000 -0.00007 -0.00007 1.96734 A9 1.85668 -0.00001 0.00000 -0.00005 -0.00005 1.85663 A10 1.93293 0.00000 0.00000 0.00007 0.00007 1.93300 A11 1.89905 0.00000 0.00000 0.00006 0.00006 1.89911 A12 1.91853 0.00000 0.00000 0.00003 0.00003 1.91856 A13 1.91089 0.00000 0.00000 -0.00001 -0.00001 1.91088 A14 1.90248 0.00000 0.00000 0.00006 0.00006 1.90254 A15 1.90139 0.00000 0.00000 0.00005 0.00005 1.90144 A16 1.93676 0.00000 0.00000 -0.00006 -0.00006 1.93670 A17 1.94450 -0.00001 0.00000 -0.00008 -0.00008 1.94441 A18 1.86677 0.00000 0.00000 0.00005 0.00005 1.86682 A19 1.91089 0.00000 0.00000 -0.00001 -0.00001 1.91088 A20 1.93676 0.00000 0.00000 -0.00006 -0.00006 1.93670 A21 1.94450 -0.00001 0.00000 -0.00008 -0.00008 1.94441 A22 1.90248 0.00000 0.00000 0.00006 0.00006 1.90254 A23 1.90139 0.00000 0.00000 0.00005 0.00005 1.90144 A24 1.86677 0.00000 0.00000 0.00004 0.00004 1.86682 A25 1.88655 0.00000 0.00000 -0.00003 -0.00003 1.88652 A26 1.96741 0.00000 0.00000 -0.00007 -0.00007 1.96734 A27 1.85668 -0.00001 0.00000 -0.00005 -0.00005 1.85663 A28 1.93293 0.00000 0.00000 0.00007 0.00007 1.93300 A29 1.89905 0.00000 0.00000 0.00006 0.00006 1.89911 A30 1.91853 0.00000 0.00000 0.00002 0.00002 1.91856 A31 1.90853 -0.00002 0.00000 -0.00026 -0.00026 1.90827 A32 1.90416 0.00001 0.00000 0.00009 0.00009 1.90425 A33 1.90416 0.00001 0.00000 0.00008 0.00008 1.90425 A34 1.92849 0.00001 0.00000 0.00006 0.00006 1.92855 A35 1.92849 0.00001 0.00000 0.00006 0.00006 1.92855 A36 1.88964 -0.00001 0.00000 -0.00002 -0.00002 1.88961 A37 1.91124 0.00001 0.00000 0.00004 0.00004 1.91129 A38 1.90958 0.00000 0.00000 0.00004 0.00004 1.90962 A39 1.98766 0.00000 0.00000 -0.00003 -0.00003 1.98762 A40 1.95197 0.00000 0.00000 0.00002 0.00002 1.95199 A41 1.83125 -0.00001 0.00000 -0.00003 -0.00003 1.83122 A42 1.87178 0.00001 0.00000 -0.00004 -0.00004 1.87174 A43 1.91124 0.00001 0.00000 0.00004 0.00004 1.91129 A44 1.90959 0.00000 0.00000 0.00003 0.00003 1.90962 A45 1.98765 0.00000 0.00000 -0.00003 -0.00003 1.98762 A46 1.95197 0.00000 0.00000 0.00002 0.00002 1.95199 A47 1.83125 -0.00001 0.00000 -0.00003 -0.00003 1.83122 A48 1.87178 0.00001 0.00000 -0.00004 -0.00004 1.87174 A49 1.90402 0.00001 0.00000 -0.00002 -0.00002 1.90400 A50 1.90402 0.00001 0.00000 -0.00002 -0.00002 1.90400 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.12628 0.00000 0.00000 -0.00006 -0.00006 3.12623 D3 -3.12629 0.00000 0.00000 0.00006 0.00006 -3.12623 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -1.00793 0.00000 0.00000 -0.00004 -0.00004 -1.00797 D6 3.13298 0.00000 0.00000 -0.00006 -0.00006 3.13292 D7 1.02911 0.00000 0.00000 -0.00002 -0.00002 1.02909 D8 2.11872 0.00000 0.00000 -0.00010 -0.00010 2.11862 D9 -0.02356 0.00000 0.00000 -0.00012 -0.00012 -0.02368 D10 -2.12743 0.00000 0.00000 -0.00007 -0.00007 -2.12750 D11 1.00793 0.00000 0.00000 0.00004 0.00004 1.00797 D12 -3.13298 0.00000 0.00000 0.00006 0.00006 -3.13292 D13 -1.02911 0.00000 0.00000 0.00001 0.00001 -1.02909 D14 -2.11872 0.00000 0.00000 0.00009 0.00009 -2.11862 D15 0.02357 0.00000 0.00000 0.00011 0.00011 0.02368 D16 2.12743 0.00000 0.00000 0.00007 0.00007 2.12750 D17 -0.95606 0.00000 0.00000 -0.00004 -0.00004 -0.95610 D18 1.16550 0.00000 0.00000 -0.00008 -0.00008 1.16542 D19 -3.08645 0.00000 0.00000 0.00004 0.00004 -3.08641 D20 -3.11924 0.00000 0.00000 0.00003 0.00003 -3.11921 D21 -0.99768 0.00000 0.00000 -0.00001 -0.00001 -0.99769 D22 1.03355 0.00000 0.00000 0.00010 0.00010 1.03366 D23 1.05333 -0.00001 0.00000 -0.00008 -0.00008 1.05325 D24 -3.10830 -0.00001 0.00000 -0.00012 -0.00012 -3.10842 D25 -1.07706 0.00000 0.00000 -0.00001 -0.00001 -1.07707 D26 0.97512 0.00000 0.00000 0.00001 0.00001 0.97513 D27 -1.17001 0.00000 0.00000 -0.00007 -0.00007 -1.17008 D28 3.01901 0.00000 0.00000 -0.00002 -0.00002 3.01899 D29 -1.05355 0.00000 0.00000 0.00005 0.00005 -1.05350 D30 3.08451 0.00000 0.00000 -0.00003 -0.00003 3.08448 D31 0.99035 0.00000 0.00000 0.00002 0.00002 0.99037 D32 3.11020 0.00000 0.00000 -0.00009 -0.00009 3.11011 D33 0.96508 0.00000 0.00000 -0.00017 -0.00017 0.96491 D34 -1.12908 -0.00001 0.00000 -0.00012 -0.00012 -1.12921 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 2.10077 0.00000 0.00000 0.00004 0.00004 2.10081 D37 -2.10436 0.00000 0.00000 0.00000 0.00000 -2.10436 D38 -2.10078 0.00000 0.00000 -0.00002 -0.00002 -2.10081 D39 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D40 2.07805 0.00000 0.00000 -0.00003 -0.00003 2.07802 D41 2.10435 0.00000 0.00000 0.00001 0.00001 2.10436 D42 -2.07807 0.00000 0.00000 0.00004 0.00004 -2.07802 D43 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D44 0.95606 0.00000 0.00000 0.00003 0.00003 0.95610 D45 3.11924 0.00000 0.00000 -0.00003 -0.00003 3.11921 D46 -1.05332 0.00001 0.00000 0.00008 0.00008 -1.05325 D47 -1.16549 0.00000 0.00000 0.00007 0.00007 -1.16542 D48 0.99769 0.00000 0.00000 0.00001 0.00001 0.99769 D49 3.10831 0.00001 0.00000 0.00012 0.00012 3.10842 D50 3.08646 0.00000 0.00000 -0.00004 -0.00004 3.08641 D51 -1.03355 0.00000 0.00000 -0.00011 -0.00011 -1.03366 D52 1.07707 0.00000 0.00000 0.00000 0.00000 1.07707 D53 -0.97511 0.00000 0.00000 -0.00002 -0.00002 -0.97513 D54 1.17002 0.00000 0.00000 0.00005 0.00005 1.17008 D55 -3.01900 0.00000 0.00000 0.00001 0.00001 -3.01899 D56 1.05355 0.00000 0.00000 -0.00005 -0.00005 1.05350 D57 -3.08450 0.00000 0.00000 0.00002 0.00002 -3.08448 D58 -0.99034 0.00000 0.00000 -0.00002 -0.00002 -0.99037 D59 -3.11020 0.00000 0.00000 0.00009 0.00009 -3.11011 D60 -0.96507 0.00000 0.00000 0.00016 0.00016 -0.96491 D61 1.12909 0.00001 0.00000 0.00011 0.00011 1.12921 D62 -2.40689 -0.00001 0.00000 -0.00045 -0.00045 -2.40735 D63 1.77753 0.00000 0.00000 -0.00023 -0.00023 1.77730 D64 -0.33660 0.00000 0.00000 -0.00032 -0.00032 -0.33692 D65 2.40688 0.00001 0.00000 0.00047 0.00047 2.40735 D66 -1.77754 0.00000 0.00000 0.00023 0.00023 -1.77730 D67 0.33660 0.00000 0.00000 0.00033 0.00033 0.33692 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 -2.11978 0.00000 0.00000 -0.00008 -0.00008 -2.11986 D70 2.13997 0.00000 0.00000 -0.00002 -0.00002 2.13995 D71 2.11976 0.00000 0.00000 0.00010 0.00010 2.11986 D72 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D73 -2.02345 0.00000 0.00000 0.00007 0.00007 -2.02338 D74 -2.13999 0.00000 0.00000 0.00004 0.00004 -2.13995 D75 2.02342 0.00000 0.00000 -0.00004 -0.00004 2.02338 D76 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D77 -1.88808 0.00000 0.00000 0.00017 0.00017 -1.88791 D78 0.20164 0.00000 0.00000 0.00018 0.00018 0.20182 D79 2.27976 0.00000 0.00000 0.00017 0.00017 2.27993 D80 1.88809 0.00000 0.00000 -0.00018 -0.00018 1.88791 D81 -0.20162 0.00000 0.00000 -0.00020 -0.00020 -0.20182 D82 -2.27974 0.00000 0.00000 -0.00019 -0.00019 -2.27993 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000871 0.001800 YES RMS Displacement 0.000106 0.001200 YES Predicted change in Energy=-3.354833D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3393 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5142 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0861 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5142 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0861 -DE/DX = 0.0 ! ! R6 R(3,4) 1.554 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0934 -DE/DX = 0.0 ! ! R8 R(3,16) 1.5512 -DE/DX = 0.0 ! ! R9 R(4,5) 1.554 -DE/DX = 0.0 ! ! R10 R(4,10) 1.0937 -DE/DX = 0.0 ! ! R11 R(4,13) 1.094 -DE/DX = 0.0 ! ! R12 R(5,6) 1.554 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0937 -DE/DX = 0.0 ! ! R14 R(5,14) 1.094 -DE/DX = 0.0 ! ! R15 R(6,12) 1.0934 -DE/DX = 0.0 ! ! R16 R(6,17) 1.5512 -DE/DX = 0.0 ! ! R17 R(15,18) 1.0969 -DE/DX = 0.0 ! ! R18 R(15,21) 1.1028 -DE/DX = 0.0 ! ! R19 R(15,22) 1.4131 -DE/DX = 0.0 ! ! R20 R(15,23) 1.4131 -DE/DX = 0.0 ! ! R21 R(16,17) 1.5548 -DE/DX = 0.0 ! ! R22 R(16,19) 1.0942 -DE/DX = 0.0 ! ! R23 R(16,22) 1.428 -DE/DX = 0.0 ! ! R24 R(17,20) 1.0942 -DE/DX = 0.0 ! ! R25 R(17,23) 1.428 -DE/DX = 0.0 ! ! A1 A(2,1,6) 114.4087 -DE/DX = 0.0 ! ! A2 A(2,1,7) 123.8486 -DE/DX = 0.0 ! ! A3 A(6,1,7) 121.7367 -DE/DX = 0.0 ! ! A4 A(1,2,3) 114.4087 -DE/DX = 0.0 ! ! A5 A(1,2,8) 123.8485 -DE/DX = 0.0 ! ! A6 A(3,2,8) 121.7368 -DE/DX = 0.0 ! ! A7 A(2,3,4) 108.0916 -DE/DX = 0.0 ! ! A8 A(2,3,9) 112.7246 -DE/DX = 0.0 ! ! A9 A(2,3,16) 106.3798 -DE/DX = 0.0 ! ! A10 A(4,3,9) 110.7487 -DE/DX = 0.0 ! ! A11 A(4,3,16) 108.8076 -DE/DX = 0.0 ! ! A12 A(9,3,16) 109.9237 -DE/DX = 0.0 ! ! A13 A(3,4,5) 109.4857 -DE/DX = 0.0 ! ! A14 A(3,4,10) 109.0043 -DE/DX = 0.0 ! ! A15 A(3,4,13) 108.9414 -DE/DX = 0.0 ! ! A16 A(5,4,10) 110.968 -DE/DX = 0.0 ! ! A17 A(5,4,13) 111.4114 -DE/DX = 0.0 ! ! A18 A(10,4,13) 106.9581 -DE/DX = 0.0 ! ! A19 A(4,5,6) 109.4857 -DE/DX = 0.0 ! ! A20 A(4,5,11) 110.968 -DE/DX = 0.0 ! ! A21 A(4,5,14) 111.4114 -DE/DX = 0.0 ! ! A22 A(6,5,11) 109.0041 -DE/DX = 0.0 ! ! A23 A(6,5,14) 108.9415 -DE/DX = 0.0 ! ! A24 A(11,5,14) 106.9583 -DE/DX = 0.0 ! ! A25 A(1,6,5) 108.0914 -DE/DX = 0.0 ! ! A26 A(1,6,12) 112.7245 -DE/DX = 0.0 ! ! A27 A(1,6,17) 106.3798 -DE/DX = 0.0 ! ! A28 A(5,6,12) 110.7486 -DE/DX = 0.0 ! ! A29 A(5,6,17) 108.8076 -DE/DX = 0.0 ! ! A30 A(12,6,17) 109.9239 -DE/DX = 0.0 ! ! A31 A(18,15,21) 109.3507 -DE/DX = 0.0 ! ! A32 A(18,15,22) 109.1001 -DE/DX = 0.0 ! ! A33 A(18,15,23) 109.1005 -DE/DX = 0.0 ! ! A34 A(21,15,22) 110.4944 -DE/DX = 0.0 ! ! A35 A(21,15,23) 110.4945 -DE/DX = 0.0 ! ! A36 A(22,15,23) 108.2681 -DE/DX = 0.0 ! ! A37 A(3,16,17) 109.5061 -DE/DX = 0.0 ! ! A38 A(3,16,19) 109.411 -DE/DX = 0.0 ! ! A39 A(3,16,22) 113.8844 -DE/DX = 0.0 ! ! A40 A(17,16,19) 111.8396 -DE/DX = 0.0 ! ! A41 A(17,16,22) 104.923 -DE/DX = 0.0 ! ! A42 A(19,16,22) 107.245 -DE/DX = 0.0 ! ! A43 A(6,17,16) 109.5062 -DE/DX = 0.0 ! ! A44 A(6,17,20) 109.4114 -DE/DX = 0.0 ! ! A45 A(6,17,23) 113.884 -DE/DX = 0.0 ! ! A46 A(16,17,20) 111.8398 -DE/DX = 0.0 ! ! A47 A(16,17,23) 104.9229 -DE/DX = 0.0 ! ! A48 A(20,17,23) 107.2449 -DE/DX = 0.0 ! ! A49 A(15,22,16) 109.0924 -DE/DX = 0.0 ! ! A50 A(15,23,17) 109.0924 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0001 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 179.1229 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -179.123 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -57.7499 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 179.5065 -DE/DX = 0.0 ! ! D7 D(2,1,6,17) 58.9637 -DE/DX = 0.0 ! ! D8 D(7,1,6,5) 121.3936 -DE/DX = 0.0 ! ! D9 D(7,1,6,12) -1.3499 -DE/DX = 0.0 ! ! D10 D(7,1,6,17) -121.8928 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 57.75 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) -179.5062 -DE/DX = 0.0 ! ! D13 D(1,2,3,16) -58.9636 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) -121.3936 -DE/DX = 0.0 ! ! D15 D(8,2,3,9) 1.3502 -DE/DX = 0.0 ! ! D16 D(8,2,3,16) 121.8928 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) -54.7781 -DE/DX = 0.0 ! ! D18 D(2,3,4,10) 66.7781 -DE/DX = 0.0 ! ! D19 D(2,3,4,13) -176.8405 -DE/DX = 0.0 ! ! D20 D(9,3,4,5) -178.7193 -DE/DX = 0.0 ! ! D21 D(9,3,4,10) -57.1631 -DE/DX = 0.0 ! ! D22 D(9,3,4,13) 59.2183 -DE/DX = 0.0 ! ! D23 D(16,3,4,5) 60.3513 -DE/DX = 0.0 ! ! D24 D(16,3,4,10) -178.0924 -DE/DX = 0.0 ! ! D25 D(16,3,4,13) -61.711 -DE/DX = 0.0 ! ! D26 D(2,3,16,17) 55.8701 -DE/DX = 0.0 ! ! D27 D(2,3,16,19) -67.0365 -DE/DX = 0.0 ! ! D28 D(2,3,16,22) 172.9768 -DE/DX = 0.0 ! ! D29 D(4,3,16,17) -60.3639 -DE/DX = 0.0 ! ! D30 D(4,3,16,19) 176.7296 -DE/DX = 0.0 ! ! D31 D(4,3,16,22) 56.7429 -DE/DX = 0.0 ! ! D32 D(9,3,16,17) 178.2015 -DE/DX = 0.0 ! ! D33 D(9,3,16,19) 55.295 -DE/DX = 0.0 ! ! D34 D(9,3,16,22) -64.6917 -DE/DX = 0.0 ! ! D35 D(3,4,5,6) -0.0003 -DE/DX = 0.0 ! ! D36 D(3,4,5,11) 120.3652 -DE/DX = 0.0 ! ! D37 D(3,4,5,14) -120.5707 -DE/DX = 0.0 ! ! D38 D(10,4,5,6) -120.366 -DE/DX = 0.0 ! ! D39 D(10,4,5,11) -0.0006 -DE/DX = 0.0 ! ! D40 D(10,4,5,14) 119.0635 -DE/DX = 0.0 ! ! D41 D(13,4,5,6) 120.5701 -DE/DX = 0.0 ! ! D42 D(13,4,5,11) -119.0644 -DE/DX = 0.0 ! ! D43 D(13,4,5,14) -0.0004 -DE/DX = 0.0 ! ! D44 D(4,5,6,1) 54.7785 -DE/DX = 0.0 ! ! D45 D(4,5,6,12) 178.7194 -DE/DX = 0.0 ! ! D46 D(4,5,6,17) -60.351 -DE/DX = 0.0 ! ! D47 D(11,5,6,1) -66.7776 -DE/DX = 0.0 ! ! D48 D(11,5,6,12) 57.1633 -DE/DX = 0.0 ! ! D49 D(11,5,6,17) 178.0929 -DE/DX = 0.0 ! ! D50 D(14,5,6,1) 176.8409 -DE/DX = 0.0 ! ! D51 D(14,5,6,12) -59.2181 -DE/DX = 0.0 ! ! D52 D(14,5,6,17) 61.7114 -DE/DX = 0.0 ! ! D53 D(1,6,17,16) -55.8698 -DE/DX = 0.0 ! ! D54 D(1,6,17,20) 67.0373 -DE/DX = 0.0 ! ! D55 D(1,6,17,23) -172.9762 -DE/DX = 0.0 ! ! D56 D(5,6,17,16) 60.364 -DE/DX = 0.0 ! ! D57 D(5,6,17,20) -176.7289 -DE/DX = 0.0 ! ! D58 D(5,6,17,23) -56.7424 -DE/DX = 0.0 ! ! D59 D(12,6,17,16) -178.2013 -DE/DX = 0.0 ! ! D60 D(12,6,17,20) -55.2943 -DE/DX = 0.0 ! ! D61 D(12,6,17,23) 64.6922 -DE/DX = 0.0 ! ! D62 D(18,15,22,16) -137.9047 -DE/DX = 0.0 ! ! D63 D(21,15,22,16) 101.8449 -DE/DX = 0.0 ! ! D64 D(23,15,22,16) -19.286 -DE/DX = 0.0 ! ! D65 D(18,15,23,17) 137.904 -DE/DX = 0.0 ! ! D66 D(21,15,23,17) -101.8454 -DE/DX = 0.0 ! ! D67 D(22,15,23,17) 19.2856 -DE/DX = 0.0 ! ! D68 D(3,16,17,6) -0.0002 -DE/DX = 0.0 ! ! D69 D(3,16,17,20) -121.4546 -DE/DX = 0.0 ! ! D70 D(3,16,17,23) 122.6113 -DE/DX = 0.0 ! ! D71 D(19,16,17,6) 121.4536 -DE/DX = 0.0 ! ! D72 D(19,16,17,20) -0.0009 -DE/DX = 0.0 ! ! D73 D(19,16,17,23) -115.9349 -DE/DX = 0.0 ! ! D74 D(22,16,17,6) -122.6122 -DE/DX = 0.0 ! ! D75 D(22,16,17,20) 115.9334 -DE/DX = 0.0 ! ! D76 D(22,16,17,23) -0.0007 -DE/DX = 0.0 ! ! D77 D(3,16,22,15) -108.1789 -DE/DX = 0.0 ! ! D78 D(17,16,22,15) 11.5529 -DE/DX = 0.0 ! ! D79 D(19,16,22,15) 130.6207 -DE/DX = 0.0 ! ! D80 D(6,17,23,15) 108.1799 -DE/DX = 0.0 ! ! D81 D(16,17,23,15) -11.5518 -DE/DX = 0.0 ! ! D82 D(20,17,23,15) -130.6197 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-293|Freq|RB3LYP|6-31G(d,p)|C9H12O2|MN915|14 -Dec-2017|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6- 31G(d,p) Freq||Title Card Required||0,1|C,-0.2468146487,-1.809881047,0 .0013529138|C,-0.2472009252,-0.4705727017,0.0023188197|C,-1.4599964394 ,0.1543438329,0.6591779081|C,-1.5380441858,-0.365103431,2.1217149947|C ,-1.5375920883,-1.9191481873,2.1205960281|C,-1.4592492092,-2.436444127 8,0.6573110934|H,0.5530908138,-2.4143046246,-0.4162914737|H,0.55235683 8,0.1349123005,-0.414453043|H,-1.436203263,1.2472321505,0.6370335196|H ,-0.6858219067,0.0261047957,2.6845544368|H,-0.6851366606,-2.3106704512 ,2.6828636724|H,-1.4348227616,-3.5292853284,0.6335945039|H,-2.44151684 01,0.0336853799,2.5924723982|H,-2.4408292937,-2.3191398167,2.590783786 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ARE USUALLY ADMIRED AS EARLY BIRDS. RECALL BEN FRANKLIN'S APHORISM THAT THE EARLY BIRD GETS THE WORM. I IDENTIFY WITH THE WORM. -- CRAIG JAGGER, MINNEAPOLIS, KS. Job cpu time: 0 days 0 hours 13 minutes 20.0 seconds. File lengths (MBytes): RWF= 131 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 14 20:53:43 2017.