Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5536. 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 08-Feb-2018 ****************************************** %chk=H:\Y3T1\Computational - Transition State\Exercise 2\jht_endo_pdt_DFT_ex2.ch k Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine po p=full gfprint ---------------------------------------------------------------------- 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=1,11=2,16=1,24=100,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=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=1,11=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=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.35294 -0.26316 0. C -3.66899 0.26676 0.63521 C -3.6695 -2.33802 0.63728 C -2.35308 -1.80971 0.00146 H -2.23697 0.12796 -1.02452 H -1.49133 0.11992 0.57508 H -2.23684 -2.20281 -1.02227 H -1.49174 -2.19186 0.57752 C -4.82099 -0.25675 -0.26558 H -4.79868 0.19711 -1.27396 C -4.821 -1.81545 -0.26477 H -4.7976 -2.27029 -1.27275 H -3.68689 -3.44404 0.68383 H -3.68562 1.37286 0.67994 C -3.7925 -1.70519 2.00757 H -3.87026 -2.34329 2.87319 C -3.79225 -0.3638 2.00654 H -3.87024 0.2757 2.87106 O -6.11575 0.11631 0.25413 O -6.1162 -2.18787 0.25388 C -6.71893 -1.03566 0.87266 H -6.50028 -1.03576 1.94975 H -7.78183 -1.0355 0.59662 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5544 estimate D2E/DX2 ! ! R2 R(1,4) 1.5466 estimate D2E/DX2 ! ! R3 R(1,5) 1.1027 estimate D2E/DX2 ! ! R4 R(1,6) 1.1045 estimate D2E/DX2 ! ! R5 R(2,9) 1.5532 estimate D2E/DX2 ! ! R6 R(2,14) 1.1071 estimate D2E/DX2 ! ! R7 R(2,17) 1.5144 estimate D2E/DX2 ! ! R8 R(3,4) 1.5545 estimate D2E/DX2 ! ! R9 R(3,11) 1.5533 estimate D2E/DX2 ! ! R10 R(3,13) 1.1071 estimate D2E/DX2 ! ! R11 R(3,15) 1.5144 estimate D2E/DX2 ! ! R12 R(4,7) 1.1028 estimate D2E/DX2 ! ! R13 R(4,8) 1.1044 estimate D2E/DX2 ! ! R14 R(9,10) 1.106 estimate D2E/DX2 ! ! R15 R(9,11) 1.5587 estimate D2E/DX2 ! ! R16 R(9,19) 1.4442 estimate D2E/DX2 ! ! R17 R(11,12) 1.1061 estimate D2E/DX2 ! ! R18 R(11,20) 1.444 estimate D2E/DX2 ! ! R19 R(15,16) 1.0782 estimate D2E/DX2 ! ! R20 R(15,17) 1.3414 estimate D2E/DX2 ! ! R21 R(17,18) 1.0782 estimate D2E/DX2 ! ! R22 R(19,21) 1.4399 estimate D2E/DX2 ! ! R23 R(20,21) 1.4401 estimate D2E/DX2 ! ! R24 R(21,22) 1.0991 estimate D2E/DX2 ! ! R25 R(21,23) 1.0982 estimate D2E/DX2 ! ! A1 A(2,1,4) 109.9036 estimate D2E/DX2 ! ! A2 A(2,1,5) 110.3516 estimate D2E/DX2 ! ! A3 A(2,1,6) 109.2364 estimate D2E/DX2 ! ! A4 A(4,1,5) 110.8276 estimate D2E/DX2 ! ! A5 A(4,1,6) 110.2687 estimate D2E/DX2 ! ! A6 A(5,1,6) 106.1821 estimate D2E/DX2 ! ! A7 A(1,2,9) 106.0243 estimate D2E/DX2 ! ! A8 A(1,2,14) 111.7038 estimate D2E/DX2 ! ! A9 A(1,2,17) 107.2778 estimate D2E/DX2 ! ! A10 A(9,2,14) 110.4269 estimate D2E/DX2 ! ! A11 A(9,2,17) 108.9325 estimate D2E/DX2 ! ! A12 A(14,2,17) 112.2218 estimate D2E/DX2 ! ! A13 A(4,3,11) 106.0169 estimate D2E/DX2 ! ! A14 A(4,3,13) 111.7175 estimate D2E/DX2 ! ! A15 A(4,3,15) 107.2701 estimate D2E/DX2 ! ! A16 A(11,3,13) 110.4174 estimate D2E/DX2 ! ! A17 A(11,3,15) 108.9466 estimate D2E/DX2 ! ! A18 A(13,3,15) 112.2187 estimate D2E/DX2 ! ! A19 A(1,4,3) 109.8971 estimate D2E/DX2 ! ! A20 A(1,4,7) 110.8294 estimate D2E/DX2 ! ! A21 A(1,4,8) 110.2693 estimate D2E/DX2 ! ! A22 A(3,4,7) 110.3549 estimate D2E/DX2 ! ! A23 A(3,4,8) 109.2394 estimate D2E/DX2 ! ! A24 A(7,4,8) 106.1801 estimate D2E/DX2 ! ! A25 A(2,9,10) 112.0531 estimate D2E/DX2 ! ! A26 A(2,9,11) 109.6783 estimate D2E/DX2 ! ! A27 A(2,9,19) 111.6647 estimate D2E/DX2 ! ! A28 A(10,9,11) 114.2561 estimate D2E/DX2 ! ! A29 A(10,9,19) 103.8969 estimate D2E/DX2 ! ! A30 A(11,9,19) 104.9593 estimate D2E/DX2 ! ! A31 A(3,11,9) 109.6775 estimate D2E/DX2 ! ! A32 A(3,11,12) 112.0367 estimate D2E/DX2 ! ! A33 A(3,11,20) 111.6892 estimate D2E/DX2 ! ! A34 A(9,11,12) 114.2514 estimate D2E/DX2 ! ! A35 A(9,11,20) 104.9564 estimate D2E/DX2 ! ! A36 A(12,11,20) 103.9 estimate D2E/DX2 ! ! A37 A(3,15,16) 119.0129 estimate D2E/DX2 ! ! A38 A(3,15,17) 114.6561 estimate D2E/DX2 ! ! A39 A(16,15,17) 126.3309 estimate D2E/DX2 ! ! A40 A(2,17,15) 114.6514 estimate D2E/DX2 ! ! A41 A(2,17,18) 119.0136 estimate D2E/DX2 ! ! A42 A(15,17,18) 126.335 estimate D2E/DX2 ! ! A43 A(9,19,21) 108.873 estimate D2E/DX2 ! ! A44 A(11,20,21) 108.8682 estimate D2E/DX2 ! ! A45 A(19,21,20) 106.2722 estimate D2E/DX2 ! ! A46 A(19,21,22) 109.7366 estimate D2E/DX2 ! ! A47 A(19,21,23) 107.2985 estimate D2E/DX2 ! ! A48 A(20,21,22) 109.7405 estimate D2E/DX2 ! ! A49 A(20,21,23) 107.2906 estimate D2E/DX2 ! ! A50 A(22,21,23) 116.0337 estimate D2E/DX2 ! ! D1 D(4,1,2,9) -61.5497 estimate D2E/DX2 ! ! D2 D(4,1,2,14) 178.1095 estimate D2E/DX2 ! ! D3 D(4,1,2,17) 54.7365 estimate D2E/DX2 ! ! D4 D(5,1,2,9) 60.9724 estimate D2E/DX2 ! ! D5 D(5,1,2,14) -59.3684 estimate D2E/DX2 ! ! D6 D(5,1,2,17) 177.2586 estimate D2E/DX2 ! ! D7 D(6,1,2,9) 177.3485 estimate D2E/DX2 ! ! D8 D(6,1,2,14) 57.0077 estimate D2E/DX2 ! ! D9 D(6,1,2,17) -66.3653 estimate D2E/DX2 ! ! D10 D(2,1,4,3) 0.0181 estimate D2E/DX2 ! ! D11 D(2,1,4,7) 122.2592 estimate D2E/DX2 ! ! D12 D(2,1,4,8) -120.4616 estimate D2E/DX2 ! ! D13 D(5,1,4,3) -122.222 estimate D2E/DX2 ! ! D14 D(5,1,4,7) 0.0191 estimate D2E/DX2 ! ! D15 D(5,1,4,8) 117.2983 estimate D2E/DX2 ! ! D16 D(6,1,4,3) 120.4979 estimate D2E/DX2 ! ! D17 D(6,1,4,7) -117.261 estimate D2E/DX2 ! ! D18 D(6,1,4,8) 0.0181 estimate D2E/DX2 ! ! D19 D(1,2,9,10) -66.6271 estimate D2E/DX2 ! ! D20 D(1,2,9,11) 61.3694 estimate D2E/DX2 ! ! D21 D(1,2,9,19) 177.2847 estimate D2E/DX2 ! ! D22 D(14,2,9,10) 54.5403 estimate D2E/DX2 ! ! D23 D(14,2,9,11) -177.4632 estimate D2E/DX2 ! ! D24 D(14,2,9,19) -61.5478 estimate D2E/DX2 ! ! D25 D(17,2,9,10) 178.2097 estimate D2E/DX2 ! ! D26 D(17,2,9,11) -53.7938 estimate D2E/DX2 ! ! D27 D(17,2,9,19) 62.1215 estimate D2E/DX2 ! ! D28 D(1,2,17,15) -57.6553 estimate D2E/DX2 ! ! D29 D(1,2,17,18) 122.3694 estimate D2E/DX2 ! ! D30 D(9,2,17,15) 56.6949 estimate D2E/DX2 ! ! D31 D(9,2,17,18) -123.2804 estimate D2E/DX2 ! ! D32 D(14,2,17,15) 179.2908 estimate D2E/DX2 ! ! D33 D(14,2,17,18) -0.6845 estimate D2E/DX2 ! ! D34 D(11,3,4,1) 61.5321 estimate D2E/DX2 ! ! D35 D(11,3,4,7) -60.9901 estimate D2E/DX2 ! ! D36 D(11,3,4,8) -177.3674 estimate D2E/DX2 ! ! D37 D(13,3,4,1) -178.1355 estimate D2E/DX2 ! ! D38 D(13,3,4,7) 59.3423 estimate D2E/DX2 ! ! D39 D(13,3,4,8) -57.0351 estimate D2E/DX2 ! ! D40 D(15,3,4,1) -54.7629 estimate D2E/DX2 ! ! D41 D(15,3,4,7) -177.2851 estimate D2E/DX2 ! ! D42 D(15,3,4,8) 66.3375 estimate D2E/DX2 ! ! D43 D(4,3,11,9) -61.418 estimate D2E/DX2 ! ! D44 D(4,3,11,12) 66.559 estimate D2E/DX2 ! ! D45 D(4,3,11,20) -177.3437 estimate D2E/DX2 ! ! D46 D(13,3,11,9) 177.4079 estimate D2E/DX2 ! ! D47 D(13,3,11,12) -54.6151 estimate D2E/DX2 ! ! D48 D(13,3,11,20) 61.4822 estimate D2E/DX2 ! ! D49 D(15,3,11,9) 53.7392 estimate D2E/DX2 ! ! D50 D(15,3,11,12) -178.2838 estimate D2E/DX2 ! ! D51 D(15,3,11,20) -62.1865 estimate D2E/DX2 ! ! D52 D(4,3,15,16) -122.3319 estimate D2E/DX2 ! ! D53 D(4,3,15,17) 57.665 estimate D2E/DX2 ! ! D54 D(11,3,15,16) 123.3235 estimate D2E/DX2 ! ! D55 D(11,3,15,17) -56.6797 estimate D2E/DX2 ! ! D56 D(13,3,15,16) 0.732 estimate D2E/DX2 ! ! D57 D(13,3,15,17) -179.2712 estimate D2E/DX2 ! ! D58 D(2,9,11,3) 0.0346 estimate D2E/DX2 ! ! D59 D(2,9,11,12) -126.7022 estimate D2E/DX2 ! ! D60 D(2,9,11,20) 120.1527 estimate D2E/DX2 ! ! D61 D(10,9,11,3) 126.7978 estimate D2E/DX2 ! ! D62 D(10,9,11,12) 0.0611 estimate D2E/DX2 ! ! D63 D(10,9,11,20) -113.0841 estimate D2E/DX2 ! ! D64 D(19,9,11,3) -120.0568 estimate D2E/DX2 ! ! D65 D(19,9,11,12) 113.2065 estimate D2E/DX2 ! ! D66 D(19,9,11,20) 0.0613 estimate D2E/DX2 ! ! D67 D(2,9,19,21) -103.9355 estimate D2E/DX2 ! ! D68 D(10,9,19,21) 135.1025 estimate D2E/DX2 ! ! D69 D(11,9,19,21) 14.8272 estimate D2E/DX2 ! ! D70 D(3,11,20,21) 103.8453 estimate D2E/DX2 ! ! D71 D(9,11,20,21) -14.9274 estimate D2E/DX2 ! ! D72 D(12,11,20,21) -135.1976 estimate D2E/DX2 ! ! D73 D(3,15,17,2) -0.0008 estimate D2E/DX2 ! ! D74 D(3,15,17,18) 179.9724 estimate D2E/DX2 ! ! D75 D(16,15,17,2) 179.9957 estimate D2E/DX2 ! ! D76 D(16,15,17,18) -0.0311 estimate D2E/DX2 ! ! D77 D(9,19,21,20) -24.4018 estimate D2E/DX2 ! ! D78 D(9,19,21,22) 94.1882 estimate D2E/DX2 ! ! D79 D(9,19,21,23) -138.9335 estimate D2E/DX2 ! ! D80 D(11,20,21,19) 24.4447 estimate D2E/DX2 ! ! D81 D(11,20,21,22) -94.1428 estimate D2E/DX2 ! ! D82 D(11,20,21,23) 138.9817 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 -2.352941 -0.263158 0.000000 2 6 0 -3.668994 0.266755 0.635212 3 6 0 -3.669497 -2.338024 0.637282 4 6 0 -2.353082 -1.809712 0.001458 5 1 0 -2.236972 0.127955 -1.024516 6 1 0 -1.491327 0.119917 0.575078 7 1 0 -2.236844 -2.202811 -1.022271 8 1 0 -1.491737 -2.191865 0.577519 9 6 0 -4.820994 -0.256748 -0.265575 10 1 0 -4.798677 0.197112 -1.273961 11 6 0 -4.820995 -1.815453 -0.264772 12 1 0 -4.797602 -2.270289 -1.272745 13 1 0 -3.686893 -3.444041 0.683830 14 1 0 -3.685623 1.372862 0.679936 15 6 0 -3.792496 -1.705194 2.007574 16 1 0 -3.870261 -2.343287 2.873192 17 6 0 -3.792250 -0.363805 2.006539 18 1 0 -3.870244 0.275698 2.871063 19 8 0 -6.115752 0.116311 0.254127 20 8 0 -6.116201 -2.187869 0.253884 21 6 0 -6.718934 -1.035661 0.872657 22 1 0 -6.500280 -1.035757 1.949749 23 1 0 -7.781834 -1.035500 0.596616 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554444 0.000000 3 C 2.538605 2.604780 0.000000 4 C 1.546555 2.538697 1.554456 0.000000 5 H 1.102747 2.196508 3.300720 2.195600 0.000000 6 H 1.104464 2.183440 3.284778 2.189778 1.764866 7 H 2.195625 3.301069 2.196564 1.102751 2.330767 8 H 2.189774 3.284599 2.183477 1.104447 2.916069 9 C 2.482309 1.553247 2.544171 2.928070 2.720507 10 H 2.795791 2.219454 3.369690 3.411007 2.574750 11 C 2.927630 2.544144 1.553296 2.482238 3.321328 12 H 3.409519 3.369072 2.219327 2.794889 3.517104 13 H 3.516400 3.711158 1.107133 2.217141 4.216619 14 H 2.216961 1.107136 3.711166 3.516358 2.559988 15 C 2.860444 2.405663 1.514365 2.471303 3.869581 16 H 3.858034 3.444036 2.244911 3.291412 4.895590 17 C 2.471424 1.514376 2.405717 2.860455 3.442094 18 H 3.291744 2.244908 3.444070 3.858153 4.226694 19 O 3.790425 2.480823 3.486364 4.234512 4.084115 20 O 4.234512 3.487035 2.481109 3.790486 4.695292 21 C 4.518870 3.324876 3.324247 4.518717 5.004123 22 H 4.647456 3.382414 3.381095 4.646945 5.326938 23 H 5.515917 4.314257 4.313877 5.515883 5.892978 6 7 8 9 10 6 H 0.000000 7 H 2.915885 0.000000 8 H 2.311783 1.764832 0.000000 9 C 3.454744 3.322286 3.942009 0.000000 10 H 3.789917 3.519370 4.480072 1.106042 0.000000 11 C 3.941788 2.720604 3.454721 1.558705 2.251528 12 H 4.478726 2.573863 3.789244 2.251507 2.467402 13 H 4.187378 2.560093 2.529418 3.513743 4.281005 14 H 2.528992 4.216860 4.186992 2.199702 2.537517 15 C 3.267790 3.442040 2.752344 2.884963 3.924238 16 H 4.124079 4.226395 3.309142 3.887081 4.951208 17 C 2.752692 3.869744 3.267455 2.496453 3.476953 18 H 3.309843 4.895820 4.123895 3.320530 4.248457 19 O 4.635551 4.696110 5.178202 1.444182 2.018977 20 O 5.178658 4.083896 4.635776 2.382567 3.123830 21 C 5.362069 5.004210 5.361670 2.346157 3.132904 22 H 5.321176 5.326519 5.320254 2.886956 3.848081 23 H 6.395774 5.893244 6.395535 3.180629 3.730632 11 12 13 14 15 11 C 0.000000 12 H 1.106089 0.000000 13 H 2.199621 2.537628 0.000000 14 H 3.513815 4.280422 4.816905 0.000000 15 C 2.496703 3.477077 2.187930 3.353874 0.000000 16 H 3.321042 4.249010 2.457354 4.319054 1.078195 17 C 2.885213 3.924171 3.353880 2.187980 1.341389 18 H 3.887197 4.951079 4.319035 2.457416 2.162312 19 O 2.382722 3.124855 4.331294 2.768711 3.433653 20 O 1.444042 2.018934 2.768458 4.332209 2.950934 21 C 2.346059 3.133460 3.876754 3.878028 3.209416 22 H 2.886525 3.848071 3.913762 3.916142 2.789907 23 H 3.180705 3.731602 4.751549 4.752483 4.284170 16 17 18 19 20 16 H 0.000000 17 C 2.162296 0.000000 18 H 2.618986 1.078169 0.000000 19 O 4.236904 2.949597 3.451965 0.000000 20 O 3.453864 3.435077 4.238291 2.304180 0.000000 21 C 3.718463 3.209760 3.718645 1.439947 1.440052 22 H 3.078860 2.790729 3.079906 2.085727 2.085866 23 H 4.710999 4.284371 4.710933 2.054214 2.054204 21 22 23 21 C 0.000000 22 H 1.099062 0.000000 23 H 1.098160 1.863692 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 -2.040291 -0.772555 -0.537315 2 6 0 -0.724238 -1.302468 0.097897 3 6 0 -0.723735 1.302311 0.099967 4 6 0 -2.040150 0.773999 -0.535857 5 1 0 -2.156260 -1.163668 -1.561831 6 1 0 -2.901905 -1.155630 0.037763 7 1 0 -2.156388 1.167098 -1.559586 8 1 0 -2.901495 1.156152 0.040204 9 6 0 0.427762 -0.778965 -0.802890 10 1 0 0.405445 -1.232825 -1.811276 11 6 0 0.427763 0.779740 -0.802087 12 1 0 0.404370 1.234576 -1.810060 13 1 0 -0.706339 2.408328 0.146515 14 1 0 -0.707609 -2.408575 0.142621 15 6 0 -0.600736 0.669481 1.470259 16 1 0 -0.522971 1.307574 2.335877 17 6 0 -0.600982 -0.671908 1.469224 18 1 0 -0.522988 -1.311411 2.333748 19 8 0 1.722520 -1.152024 -0.283188 20 8 0 1.722969 1.152156 -0.283431 21 6 0 2.325702 -0.000052 0.335342 22 1 0 2.107048 0.000044 1.412434 23 1 0 3.388602 -0.000213 0.059301 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0269291 1.1689475 1.0615282 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -3.855590829231 -1.459918013557 -1.015378151001 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -3.855590829231 -1.459918013557 -1.015378151001 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -3.855590829231 -1.459918013557 -1.015378151001 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -3.855590829231 -1.459918013557 -1.015378151001 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -1.368610940336 -2.461308103830 0.184998565322 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -1.368610940336 -2.461308103830 0.184998565322 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -1.368610940336 -2.461308103830 0.184998565322 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -1.368610940336 -2.461308103830 0.184998565322 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -1.367661108707 2.461010842997 0.188910298417 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -1.367661108707 2.461010842997 0.188910298417 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -1.367661108707 2.461010842997 0.188910298417 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -1.367661108707 2.461010842997 0.188910298417 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -3.855324793828 1.462645496200 -1.012622930299 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 -3.855324793828 1.462645496200 -1.012622930299 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 -3.855324793828 1.462645496200 -1.012622930299 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -3.855324793828 1.462645496200 -1.012622930299 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 -4.074740373937 -2.199014501761 -2.951432809760 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 -4.074740373937 -2.199014501761 -2.951432809760 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 -5.483805218454 -2.183825083663 0.071361774047 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 -5.483805218454 -2.183825083663 0.071361774047 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 21 S 3 bf 65 - 65 -4.074982885796 2.205494918046 -2.947190374592 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 22 S 1 bf 66 - 66 -4.074982885796 2.205494918046 -2.947190374592 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 -5.483031052547 2.184809775382 0.075974595537 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 24 S 1 bf 68 - 68 -5.483031052547 2.184809775382 0.075974595537 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 25 S 6 bf 69 - 69 0.808353423940 -1.472030494228 -1.517242168742 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C9 Shell 26 SP 3 bf 70 - 73 0.808353423940 -1.472030494228 -1.517242168742 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C9 Shell 27 SP 1 bf 74 - 77 0.808353423940 -1.472030494228 -1.517242168742 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 28 D 1 bf 78 - 83 0.808353423940 -1.472030494228 -1.517242168742 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 29 S 3 bf 84 - 84 0.766180527908 -2.329701602903 -3.422815544978 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 30 S 1 bf 85 - 85 0.766180527908 -2.329701602903 -3.422815544978 0.1612777588D+00 0.1000000000D+01 Atom C11 Shell 31 S 6 bf 86 - 86 0.808354894416 1.473495077731 -1.515724718657 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C11 Shell 32 SP 3 bf 87 - 90 0.808354894416 1.473495077731 -1.515724718657 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C11 Shell 33 SP 1 bf 91 - 94 0.808354894416 1.473495077731 -1.515724718657 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 34 D 1 bf 95 - 100 0.808354894416 1.473495077731 -1.515724718657 0.8000000000D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 0.764148408651 2.333010546816 -3.420517638000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 0.764148408651 2.333010546816 -3.420517638000 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 -1.334787730388 4.551080075992 0.276873270451 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 -1.334787730388 4.551080075992 0.276873270451 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 -1.337186386959 -4.551547403025 0.269514676889 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 -1.337186386959 -4.551547403025 0.269514676889 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 -1.135226513874 1.265135487407 2.778386900501 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 42 SP 3 bf 108 - 111 -1.135226513874 1.265135487407 2.778386900501 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 43 SP 1 bf 112 - 115 -1.135226513874 1.265135487407 2.778386900501 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 -1.135226513874 1.265135487407 2.778386900501 0.8000000000D+00 0.1000000000D+01 Atom H16 Shell 45 S 3 bf 122 - 122 -0.988272132780 2.470956525635 4.414167856197 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 46 S 1 bf 123 - 123 -0.988272132780 2.470956525635 4.414167856197 0.1612777588D+00 0.1000000000D+01 Atom C17 Shell 47 S 6 bf 124 - 124 -1.135691025705 -1.269722360325 2.776431033954 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C17 Shell 48 SP 3 bf 125 - 128 -1.135691025705 -1.269722360325 2.776431033954 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C17 Shell 49 SP 1 bf 129 - 132 -1.135691025705 -1.269722360325 2.776431033954 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 50 D 1 bf 133 - 138 -1.135691025705 -1.269722360325 2.776431033954 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 51 S 3 bf 139 - 139 -0.988303553688 -2.478207870505 4.410144629260 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 52 S 1 bf 140 - 140 -0.988303553688 -2.478207870505 4.410144629260 0.1612777588D+00 0.1000000000D+01 Atom O19 Shell 53 S 6 bf 141 - 141 3.255091552645 -2.177009487381 -0.535147718029 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O19 Shell 54 SP 3 bf 142 - 145 3.255091552645 -2.177009487381 -0.535147718029 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O19 Shell 55 SP 1 bf 146 - 149 3.255091552645 -2.177009487381 -0.535147718029 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O19 Shell 56 D 1 bf 150 - 155 3.255091552645 -2.177009487381 -0.535147718029 0.8000000000D+00 0.1000000000D+01 Atom O20 Shell 57 S 6 bf 156 - 156 3.255939419916 2.177259673612 -0.535606921479 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O20 Shell 58 SP 3 bf 157 - 160 3.255939419916 2.177259673612 -0.535606921479 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O20 Shell 59 SP 1 bf 161 - 164 3.255939419916 2.177259673612 -0.535606921479 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O20 Shell 60 D 1 bf 165 - 170 3.255939419916 2.177259673612 -0.535606921479 0.8000000000D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 4.394940031082 -0.000097732389 0.633704586945 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C21 Shell 62 SP 3 bf 172 - 175 4.394940031082 -0.000097732389 0.633704586945 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C21 Shell 63 SP 1 bf 176 - 179 4.394940031082 -0.000097732389 0.633704586945 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 4.394940031082 -0.000097732389 0.633704586945 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 3.981743853196 0.000083622508 2.669113486867 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 3.981743853196 0.000083622508 2.669113486867 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 6.403529937769 -0.000401692405 0.112062695497 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 6.403529937769 -0.000401692405 0.112062695497 0.1612777588D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 673.3914317474 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= 189 RedAO= T EigKep= 8.89D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 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=164758057. 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) = -500.580886767 A.U. after 13 cycles NFock= 13 Conv=0.34D-08 -V/T= 2.0096 ********************************************************************** 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14338 -19.14336 -10.27061 -10.23983 -10.23965 Alpha occ. eigenvalues -- -10.19463 -10.19461 -10.18920 -10.18901 -10.18418 Alpha occ. eigenvalues -- -10.18335 -1.06220 -0.97496 -0.86206 -0.74932 Alpha occ. eigenvalues -- -0.74901 -0.74084 -0.63566 -0.60869 -0.59304 Alpha occ. eigenvalues -- -0.59199 -0.52571 -0.49653 -0.49607 -0.47688 Alpha occ. eigenvalues -- -0.46109 -0.43033 -0.42453 -0.41245 -0.39981 Alpha occ. eigenvalues -- -0.38817 -0.38002 -0.37524 -0.34913 -0.34170 Alpha occ. eigenvalues -- -0.31701 -0.30649 -0.30442 -0.26333 -0.25403 Alpha occ. eigenvalues -- -0.23231 Alpha virt. eigenvalues -- 0.01465 0.07641 0.09035 0.11845 0.12088 Alpha virt. eigenvalues -- 0.13804 0.13863 0.14088 0.15924 0.16034 Alpha virt. eigenvalues -- 0.16432 0.18111 0.18347 0.19329 0.20298 Alpha virt. eigenvalues -- 0.20974 0.22031 0.22513 0.23266 0.23914 Alpha virt. eigenvalues -- 0.25364 0.28705 0.30579 0.34319 0.40798 Alpha virt. eigenvalues -- 0.41238 0.48275 0.50692 0.52659 0.53343 Alpha virt. eigenvalues -- 0.53516 0.56052 0.56512 0.58066 0.59861 Alpha virt. eigenvalues -- 0.60460 0.61549 0.63633 0.64230 0.65560 Alpha virt. eigenvalues -- 0.68560 0.68664 0.70674 0.73102 0.74873 Alpha virt. eigenvalues -- 0.79250 0.80415 0.81912 0.82141 0.84075 Alpha virt. eigenvalues -- 0.84228 0.85031 0.85277 0.85969 0.86770 Alpha virt. eigenvalues -- 0.88537 0.89103 0.90076 0.91517 0.93340 Alpha virt. eigenvalues -- 0.94734 0.95283 0.97225 0.98335 1.01663 Alpha virt. eigenvalues -- 1.06266 1.10888 1.11575 1.14434 1.17301 Alpha virt. eigenvalues -- 1.19065 1.21364 1.26270 1.28300 1.30349 Alpha virt. eigenvalues -- 1.39411 1.39425 1.47806 1.48994 1.50922 Alpha virt. eigenvalues -- 1.58530 1.62195 1.64344 1.68473 1.70447 Alpha virt. eigenvalues -- 1.70815 1.71070 1.74899 1.75291 1.76027 Alpha virt. eigenvalues -- 1.80417 1.82716 1.83032 1.86333 1.86745 Alpha virt. eigenvalues -- 1.92176 1.95437 1.96247 1.96573 1.98459 Alpha virt. eigenvalues -- 2.02643 2.03323 2.05958 2.06117 2.10108 Alpha virt. eigenvalues -- 2.10348 2.13526 2.20950 2.21994 2.22746 Alpha virt. eigenvalues -- 2.24038 2.27070 2.29009 2.30056 2.36055 Alpha virt. eigenvalues -- 2.39368 2.40473 2.43587 2.43876 2.46794 Alpha virt. eigenvalues -- 2.47785 2.54220 2.59412 2.61429 2.65745 Alpha virt. eigenvalues -- 2.66297 2.69372 2.69575 2.70085 2.74809 Alpha virt. eigenvalues -- 2.77573 2.84215 2.86885 2.89207 2.92709 Alpha virt. eigenvalues -- 2.97414 3.13477 4.00057 4.17349 4.18047 Alpha virt. eigenvalues -- 4.26863 4.30016 4.42952 4.43193 4.56432 Alpha virt. eigenvalues -- 4.56629 4.71901 4.98232 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.14338 -19.14336 -10.27061 -10.23983 -10.23965 1 1 C 1S 0.00000 0.00003 -0.00001 -0.00007 -0.00007 2 2S -0.00002 0.00014 -0.00005 -0.00016 -0.00019 3 2PX -0.00001 0.00004 0.00001 -0.00010 -0.00014 4 2PY 0.00002 0.00001 -0.00002 -0.00002 0.00004 5 2PZ 0.00001 -0.00002 0.00004 0.00008 0.00002 6 3S 0.00021 -0.00079 0.00020 0.00044 0.00043 7 3PX 0.00017 -0.00047 0.00024 0.00039 0.00083 8 3PY 0.00011 0.00001 0.00011 -0.00008 -0.00040 9 3PZ -0.00008 0.00009 -0.00002 -0.00038 -0.00081 10 4XX 0.00000 0.00002 0.00003 0.00001 0.00000 11 4YY 0.00000 0.00005 -0.00002 -0.00005 -0.00009 12 4ZZ 0.00000 0.00006 -0.00001 -0.00005 -0.00008 13 4XY 0.00001 0.00001 0.00001 -0.00002 0.00003 14 4XZ 0.00001 -0.00001 0.00002 -0.00003 -0.00006 15 4YZ 0.00000 0.00000 0.00001 -0.00002 -0.00005 16 2 C 1S 0.00000 0.00002 0.00005 0.00131 0.00135 17 2S 0.00000 0.00009 0.00020 -0.00023 -0.00047 18 2PX -0.00001 0.00007 -0.00003 -0.00007 0.00021 19 2PY -0.00001 0.00002 0.00003 -0.00004 -0.00002 20 2PZ -0.00001 0.00002 0.00000 0.00000 -0.00030 21 3S -0.00013 0.00006 -0.00135 0.00331 0.00614 22 3PX -0.00004 -0.00040 -0.00021 0.00175 0.00280 23 3PY -0.00008 -0.00014 -0.00074 0.00045 0.00164 24 3PZ -0.00009 -0.00024 -0.00046 -0.00054 -0.00020 25 4XX -0.00002 0.00001 0.00001 -0.00021 -0.00013 26 4YY -0.00001 0.00003 0.00002 -0.00012 -0.00021 27 4ZZ 0.00000 0.00003 0.00004 -0.00024 -0.00026 28 4XY 0.00000 -0.00003 -0.00003 0.00001 0.00008 29 4XZ -0.00001 0.00001 -0.00003 0.00006 0.00007 30 4YZ -0.00001 0.00000 -0.00003 0.00003 0.00002 31 3 C 1S 0.00002 0.00000 0.00005 0.00137 -0.00130 32 2S 0.00009 0.00001 0.00020 -0.00025 0.00046 33 2PX 0.00007 0.00001 -0.00003 -0.00007 -0.00021 34 2PY -0.00002 0.00001 -0.00003 0.00004 -0.00002 35 2PZ 0.00002 0.00000 0.00000 -0.00002 0.00030 36 3S 0.00008 -0.00012 -0.00136 0.00356 -0.00600 37 3PX -0.00038 -0.00011 -0.00021 0.00186 -0.00272 38 3PY 0.00012 0.00011 0.00075 -0.00052 0.00162 39 3PZ -0.00022 -0.00014 -0.00046 -0.00055 0.00018 40 4XX 0.00001 -0.00002 0.00001 -0.00022 0.00012 41 4YY 0.00003 -0.00001 0.00002 -0.00013 0.00020 42 4ZZ 0.00002 0.00001 0.00004 -0.00025 0.00025 43 4XY 0.00003 0.00001 0.00003 -0.00002 0.00008 44 4XZ 0.00002 -0.00001 -0.00003 0.00006 -0.00006 45 4YZ 0.00000 0.00001 0.00003 -0.00003 0.00002 46 4 C 1S 0.00003 0.00000 -0.00001 -0.00007 0.00007 47 2S 0.00014 0.00001 -0.00005 -0.00017 0.00019 48 2PX 0.00004 0.00000 0.00001 -0.00011 0.00014 49 2PY -0.00001 -0.00002 0.00002 0.00002 0.00004 50 2PZ -0.00002 0.00000 0.00004 0.00008 -0.00002 51 3S -0.00081 0.00005 0.00020 0.00046 -0.00042 52 3PX -0.00050 0.00008 0.00024 0.00042 -0.00082 53 3PY 0.00002 -0.00011 -0.00011 0.00010 -0.00040 54 3PZ 0.00010 -0.00006 -0.00002 -0.00041 0.00079 55 4XX 0.00002 0.00000 0.00003 0.00001 0.00000 56 4YY 0.00005 0.00001 -0.00002 -0.00005 0.00008 57 4ZZ 0.00006 0.00001 -0.00001 -0.00005 0.00008 58 4XY -0.00001 -0.00001 -0.00001 0.00002 0.00003 59 4XZ -0.00001 0.00000 0.00002 -0.00004 0.00005 60 4YZ 0.00000 0.00000 -0.00001 0.00002 -0.00005 61 5 H 1S -0.00002 0.00007 -0.00003 -0.00005 -0.00010 62 2S -0.00001 0.00005 0.00000 -0.00035 -0.00050 63 6 H 1S 0.00001 0.00000 0.00002 0.00000 0.00003 64 2S 0.00006 -0.00013 0.00009 0.00040 0.00060 65 7 H 1S 0.00007 -0.00001 -0.00003 -0.00005 0.00010 66 2S 0.00005 0.00000 0.00000 -0.00037 0.00048 67 8 H 1S 0.00000 0.00001 0.00002 0.00000 -0.00003 68 2S -0.00014 0.00004 0.00009 0.00042 -0.00059 69 9 C 1S -0.00001 0.00000 -0.00021 0.68772 0.71681 70 2S 0.00002 0.00016 -0.00042 0.03431 0.03715 71 2PX -0.00006 0.00031 -0.00001 0.00036 0.00026 72 2PY 0.00001 -0.00013 -0.00015 0.00010 -0.00003 73 2PZ -0.00004 0.00011 -0.00003 0.00038 0.00046 74 3S 0.00048 -0.00184 0.00126 -0.01011 -0.02578 75 3PX 0.00057 -0.00139 0.00063 0.00022 0.00000 76 3PY 0.00003 0.00047 0.00049 0.00082 -0.00483 77 3PZ 0.00027 -0.00029 0.00087 -0.00149 -0.00473 78 4XX -0.00007 0.00023 0.00008 -0.00601 -0.00597 79 4YY -0.00007 0.00007 -0.00008 -0.00627 -0.00590 80 4ZZ -0.00002 0.00005 -0.00008 -0.00595 -0.00581 81 4XY 0.00000 -0.00010 0.00004 -0.00005 0.00001 82 4XZ -0.00001 0.00008 0.00013 0.00006 0.00004 83 4YZ -0.00001 -0.00005 0.00001 0.00012 -0.00001 84 10 H 1S -0.00001 0.00011 0.00005 -0.00020 0.00013 85 2S 0.00007 0.00008 0.00024 0.00148 0.00100 86 11 C 1S 0.00000 -0.00001 -0.00021 0.71646 -0.68808 87 2S 0.00016 0.00005 -0.00042 0.03580 -0.03571 88 2PX 0.00031 0.00000 -0.00001 0.00038 -0.00024 89 2PY 0.00013 0.00001 0.00015 -0.00010 -0.00003 90 2PZ 0.00012 -0.00001 -0.00003 0.00039 -0.00045 91 3S -0.00190 0.00012 0.00127 -0.01116 0.02535 92 3PX -0.00148 0.00029 0.00063 0.00022 0.00001 93 3PY -0.00045 -0.00012 -0.00049 -0.00062 -0.00486 94 3PZ -0.00034 0.00021 0.00088 -0.00168 0.00466 95 4XX 0.00024 -0.00002 0.00008 -0.00625 0.00572 96 4YY 0.00008 -0.00005 -0.00008 -0.00651 0.00564 97 4ZZ 0.00005 -0.00001 -0.00008 -0.00618 0.00556 98 4XY 0.00010 0.00002 -0.00004 0.00005 0.00001 99 4XZ 0.00008 0.00000 0.00013 0.00006 -0.00004 100 4YZ 0.00005 0.00002 -0.00001 -0.00012 -0.00001 101 12 H 1S 0.00011 0.00002 0.00005 -0.00019 -0.00013 102 2S 0.00006 0.00008 0.00024 0.00152 -0.00094 103 13 H 1S 0.00002 0.00000 0.00001 -0.00017 0.00015 104 2S -0.00006 -0.00003 -0.00021 0.00005 -0.00002 105 14 H 1S 0.00000 0.00002 0.00001 -0.00017 -0.00015 106 2S -0.00001 -0.00006 -0.00021 0.00004 0.00002 107 15 C 1S 0.00000 -0.00002 -0.00006 -0.00012 0.00020 108 2S -0.00003 -0.00006 -0.00013 -0.00028 0.00057 109 2PX 0.00004 -0.00001 -0.00006 0.00000 -0.00004 110 2PY 0.00003 0.00003 0.00004 0.00007 0.00006 111 2PZ -0.00002 0.00002 0.00002 0.00017 -0.00024 112 3S 0.00002 0.00029 0.00100 0.00002 -0.00293 113 3PX 0.00000 0.00004 0.00004 -0.00002 -0.00005 114 3PY 0.00001 -0.00010 0.00010 -0.00048 0.00225 115 3PZ -0.00009 -0.00018 -0.00053 -0.00041 0.00101 116 4XX 0.00003 -0.00004 -0.00011 -0.00009 0.00016 117 4YY 0.00003 -0.00002 -0.00005 -0.00009 0.00020 118 4ZZ 0.00002 -0.00002 -0.00002 -0.00008 0.00015 119 4XY 0.00002 -0.00001 0.00001 -0.00007 0.00008 120 4XZ -0.00002 -0.00001 0.00001 -0.00008 0.00011 121 4YZ 0.00000 0.00000 -0.00003 -0.00003 -0.00008 122 16 H 1S 0.00000 0.00001 0.00001 0.00009 -0.00009 123 2S 0.00006 0.00006 0.00000 0.00028 -0.00061 124 17 C 1S -0.00002 0.00000 -0.00006 -0.00012 -0.00021 125 2S -0.00005 -0.00004 -0.00013 -0.00026 -0.00058 126 2PX -0.00001 0.00004 -0.00006 -0.00001 0.00004 127 2PY -0.00002 -0.00004 -0.00004 -0.00007 0.00006 128 2PZ 0.00002 -0.00001 0.00002 0.00016 0.00025 129 3S 0.00028 0.00007 0.00100 -0.00010 0.00293 130 3PX 0.00004 0.00000 0.00004 -0.00002 0.00005 131 3PY 0.00009 0.00001 -0.00010 0.00039 0.00227 132 3PZ -0.00015 -0.00012 -0.00052 -0.00037 -0.00103 133 4XX -0.00004 0.00002 -0.00011 -0.00009 -0.00017 134 4YY -0.00003 0.00003 -0.00005 -0.00008 -0.00020 135 4ZZ -0.00002 0.00002 -0.00002 -0.00008 -0.00015 136 4XY 0.00001 -0.00002 -0.00001 0.00006 0.00009 137 4XZ 0.00000 -0.00002 0.00001 -0.00008 -0.00011 138 4YZ 0.00000 0.00001 0.00003 0.00003 -0.00007 139 18 H 1S 0.00001 0.00000 0.00001 0.00009 0.00009 140 2S 0.00005 0.00007 0.00000 0.00026 0.00062 141 19 O 1S -0.09692 0.98797 -0.00010 -0.00006 -0.00019 142 2S -0.00247 0.02559 -0.00015 -0.00010 -0.00066 143 2PX 0.00003 -0.00034 -0.00009 0.00008 0.00006 144 2PY -0.00009 0.00078 -0.00002 0.00000 -0.00002 145 2PZ 0.00000 0.00012 -0.00005 0.00006 -0.00001 146 3S -0.00130 0.01306 0.00201 0.00111 0.00551 147 3PX 0.00016 -0.00037 0.00064 -0.00057 -0.00152 148 3PY 0.00009 0.00044 0.00003 -0.00035 0.00063 149 3PZ 0.00002 -0.00010 0.00033 -0.00035 -0.00001 150 4XX 0.00082 -0.00818 -0.00025 -0.00035 -0.00056 151 4YY 0.00075 -0.00824 -0.00052 -0.00003 -0.00049 152 4ZZ 0.00081 -0.00816 -0.00010 -0.00016 -0.00041 153 4XY 0.00001 0.00000 -0.00015 0.00008 0.00009 154 4XZ -0.00002 -0.00003 -0.00016 -0.00019 -0.00027 155 4YZ 0.00001 -0.00003 -0.00023 0.00000 0.00009 156 20 O 1S 0.98797 0.09692 -0.00010 -0.00007 0.00018 157 2S 0.02558 0.00255 -0.00015 -0.00013 0.00065 158 2PX -0.00034 -0.00003 -0.00009 0.00008 -0.00005 159 2PY -0.00078 -0.00006 0.00002 0.00000 -0.00002 160 2PZ 0.00011 0.00002 -0.00005 0.00006 0.00001 161 3S 0.01307 0.00126 0.00201 0.00133 -0.00545 162 3PX -0.00040 0.00009 0.00064 -0.00063 0.00150 163 3PY -0.00042 -0.00017 -0.00003 0.00033 0.00064 164 3PZ -0.00010 0.00000 0.00033 -0.00035 0.00000 165 4XX -0.00819 -0.00079 -0.00025 -0.00037 0.00055 166 4YY -0.00823 -0.00086 -0.00052 -0.00005 0.00048 167 4ZZ -0.00816 -0.00079 -0.00010 -0.00018 0.00040 168 4XY 0.00000 -0.00001 0.00015 -0.00008 0.00009 169 4XZ -0.00003 -0.00003 -0.00016 -0.00020 0.00026 170 4YZ 0.00003 0.00000 0.00023 0.00000 0.00009 171 21 C 1S 0.00002 0.00002 0.99307 0.00008 0.00000 172 2S 0.00021 0.00026 0.04861 -0.00070 -0.00001 173 2PX -0.00011 -0.00013 -0.00070 0.00006 0.00000 174 2PY 0.00032 -0.00026 0.00000 0.00000 0.00018 175 2PZ -0.00014 -0.00017 -0.00055 -0.00008 0.00000 176 3S -0.00187 -0.00227 -0.01442 0.00287 0.00006 177 3PX 0.00036 0.00044 0.00115 -0.00176 -0.00003 178 3PY -0.00085 0.00070 0.00000 0.00000 0.00002 179 3PZ 0.00050 0.00061 0.00023 -0.00023 -0.00001 180 4XX 0.00008 0.00009 -0.00870 0.00004 0.00000 181 4YY 0.00026 0.00032 -0.00876 -0.00007 0.00000 182 4ZZ 0.00008 0.00010 -0.00873 -0.00012 0.00000 183 4XY -0.00011 0.00009 0.00000 0.00000 -0.00001 184 4XZ 0.00006 0.00007 -0.00003 0.00019 0.00000 185 4YZ -0.00014 0.00012 0.00000 0.00000 0.00002 186 22 H 1S 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-0.00001 -0.00002 16 2 C 1S -0.69391 0.71065 -0.01223 -0.01209 -0.00835 17 2S -0.03751 0.03596 -0.00073 -0.00073 -0.00038 18 2PX 0.00011 -0.00001 0.00008 -0.00011 -0.00003 19 2PY -0.00083 0.00023 -0.00002 0.00002 0.00002 20 2PZ 0.00004 0.00002 0.00001 -0.00014 -0.00006 21 3S 0.02998 -0.01518 0.00259 0.00354 0.00123 22 3PX 0.00064 -0.00030 -0.00120 -0.00118 0.00032 23 3PY 0.00982 -0.00143 0.00002 0.00031 0.00001 24 3PZ -0.00005 0.00000 -0.00064 -0.00059 0.00120 25 4XX 0.00574 -0.00638 -0.00010 -0.00008 -0.00001 26 4YY 0.00548 -0.00609 0.00005 -0.00003 0.00010 27 4ZZ 0.00563 -0.00632 -0.00005 -0.00003 -0.00014 28 4XY 0.00005 -0.00003 0.00004 0.00004 0.00002 29 4XZ -0.00001 0.00000 -0.00006 -0.00008 0.00000 30 4YZ 0.00005 -0.00001 0.00001 0.00001 -0.00003 31 3 C 1S 0.71115 0.69340 -0.01229 0.01203 -0.00836 32 2S 0.03838 0.03502 -0.00074 0.00073 -0.00038 33 2PX -0.00011 -0.00001 0.00008 0.00011 -0.00003 34 2PY -0.00083 -0.00021 0.00002 0.00002 -0.00002 35 2PZ -0.00004 0.00002 0.00001 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1.99201 172 2S 0.71263 173 2PX 0.71779 174 2PY 0.52611 175 2PZ 0.72056 176 3S 0.46069 177 3PX 0.23974 178 3PY 0.11452 179 3PZ 0.23544 180 4XX 0.01268 181 4YY 0.00213 182 4ZZ 0.01379 183 4XY 0.01653 184 4XZ 0.00732 185 4YZ 0.01947 186 22 H 1S 0.53950 187 2S 0.32553 188 23 H 1S 0.53927 189 2S 0.31520 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.119595 0.324328 -0.043298 0.350660 0.360640 0.365775 2 C 0.324328 5.078234 0.006085 -0.043306 -0.035466 -0.025614 3 C -0.043298 0.006085 5.078350 0.324285 0.001161 0.001586 4 C 0.350660 -0.043306 0.324285 5.119582 -0.033265 -0.031501 5 H 0.360640 -0.035466 0.001161 -0.033265 0.608072 -0.037339 6 H 0.365775 -0.025614 0.001586 -0.031501 -0.037339 0.590328 7 H -0.033267 0.001164 -0.035460 0.360636 -0.008948 0.004490 8 H -0.031498 0.001582 -0.025620 0.365776 0.004491 -0.010913 9 C -0.036234 0.340619 -0.047086 -0.015254 -0.004649 0.003856 10 H 0.000328 -0.057016 0.002816 0.000281 0.005098 -0.000217 11 C -0.015268 -0.047065 0.340581 -0.036219 0.001407 0.000212 12 H 0.000281 0.002808 -0.057046 0.000324 -0.000351 0.000020 13 H 0.005142 0.000119 0.369025 -0.035462 -0.000145 -0.000131 14 H -0.035494 0.369030 0.000119 0.005143 -0.001910 -0.002448 15 C -0.031499 -0.042522 0.358609 -0.031800 0.000990 0.002185 16 H -0.000074 0.005174 -0.044142 0.003128 0.000019 -0.000019 17 C -0.031760 0.358576 -0.042521 -0.031478 0.005332 -0.004831 18 H 0.003129 -0.044137 0.005173 -0.000074 -0.000189 0.000595 19 O 0.002985 -0.050830 0.000018 0.000217 0.000057 -0.000063 20 O 0.000216 0.000035 -0.050788 0.002983 0.000001 0.000001 21 C -0.000067 -0.000428 -0.000447 -0.000067 -0.000004 0.000002 22 H -0.000109 0.002877 0.002878 -0.000109 -0.000003 0.000002 23 H 0.000013 -0.000393 -0.000392 0.000013 0.000000 0.000000 7 8 9 10 11 12 1 C -0.033267 -0.031498 -0.036234 0.000328 -0.015268 0.000281 2 C 0.001164 0.001582 0.340619 -0.057016 -0.047065 0.002808 3 C -0.035460 -0.025620 -0.047086 0.002816 0.340581 -0.057046 4 C 0.360636 0.365776 -0.015254 0.000281 -0.036219 0.000324 5 H -0.008948 0.004491 -0.004649 0.005098 0.001407 -0.000351 6 H 0.004490 -0.010913 0.003856 -0.000217 0.000212 0.000020 7 H 0.608069 -0.037341 0.001407 -0.000350 -0.004649 0.005106 8 H -0.037341 0.590329 0.000211 0.000020 0.003856 -0.000217 9 C 0.001407 0.000211 4.900762 0.365944 0.324440 -0.032254 10 H -0.000350 0.000020 0.365944 0.615765 -0.032267 -0.004910 11 C -0.004649 0.003856 0.324440 -0.032267 4.900654 0.365954 12 H 0.005106 -0.000217 -0.032254 -0.004910 0.365954 0.615773 13 H -0.001912 -0.002446 0.005011 -0.000145 -0.035659 -0.003868 14 H -0.000145 -0.000131 -0.035635 -0.003876 0.005010 -0.000145 15 C 0.005334 -0.004828 -0.027333 0.000677 -0.026541 0.005469 16 H -0.000189 0.000596 0.000099 0.000017 0.002319 -0.000168 17 C 0.000989 0.002186 -0.026579 0.005473 -0.027361 0.000679 18 H 0.000019 -0.000019 0.002317 -0.000168 0.000099 0.000017 19 O 0.000001 0.000001 0.239105 -0.042976 -0.036087 0.002223 20 O 0.000057 -0.000063 -0.036135 0.002221 0.239156 -0.042970 21 C -0.000004 0.000002 -0.054753 0.006332 -0.054725 0.006337 22 H -0.000003 0.000002 0.000787 -0.000474 0.000761 -0.000474 23 H 0.000000 0.000000 0.003495 0.000139 0.003505 0.000138 13 14 15 16 17 18 1 C 0.005142 -0.035494 -0.031499 -0.000074 -0.031760 0.003129 2 C 0.000119 0.369030 -0.042522 0.005174 0.358576 -0.044137 3 C 0.369025 0.000119 0.358609 -0.044142 -0.042521 0.005173 4 C -0.035462 0.005143 -0.031800 0.003128 -0.031478 -0.000074 5 H -0.000145 -0.001910 0.000990 0.000019 0.005332 -0.000189 6 H -0.000131 -0.002448 0.002185 -0.000019 -0.004831 0.000595 7 H -0.001912 -0.000145 0.005334 -0.000189 0.000989 0.000019 8 H -0.002446 -0.000131 -0.004828 0.000596 0.002186 -0.000019 9 C 0.005011 -0.035635 -0.027333 0.000099 -0.026579 0.002317 10 H -0.000145 -0.003876 0.000677 0.000017 0.005473 -0.000168 11 C -0.035659 0.005010 -0.026541 0.002319 -0.027361 0.000099 12 H -0.003868 -0.000145 0.005469 -0.000168 0.000679 0.000017 13 H 0.604985 0.000002 -0.036214 -0.005897 0.005949 -0.000128 14 H 0.000002 0.605004 0.005949 -0.000128 -0.036210 -0.005896 15 C -0.036214 0.005949 4.947666 0.369100 0.660061 -0.046763 16 H -0.005897 -0.000128 0.369100 0.589139 -0.046766 -0.006061 17 C 0.005949 -0.036210 0.660061 -0.046766 4.947578 0.369107 18 H -0.000128 -0.005896 -0.046763 -0.006061 0.369107 0.589110 19 O -0.000059 0.000560 -0.001086 -0.000030 0.005861 0.000197 20 O 0.000566 -0.000059 0.005831 0.000196 -0.001077 -0.000030 21 C -0.000358 -0.000357 -0.000441 -0.000157 -0.000450 -0.000156 22 H 0.000106 0.000105 0.002007 0.000420 0.001973 0.000416 23 H -0.000002 -0.000002 0.000434 -0.000003 0.000436 -0.000003 19 20 21 22 23 1 C 0.002985 0.000216 -0.000067 -0.000109 0.000013 2 C -0.050830 0.000035 -0.000428 0.002877 -0.000393 3 C 0.000018 -0.050788 -0.000447 0.002878 -0.000392 4 C 0.000217 0.002983 -0.000067 -0.000109 0.000013 5 H 0.000057 0.000001 -0.000004 -0.000003 0.000000 6 H -0.000063 0.000001 0.000002 0.000002 0.000000 7 H 0.000001 0.000057 -0.000004 -0.000003 0.000000 8 H 0.000001 -0.000063 0.000002 0.000002 0.000000 9 C 0.239105 -0.036135 -0.054753 0.000787 0.003495 10 H -0.042976 0.002221 0.006332 -0.000474 0.000139 11 C -0.036087 0.239156 -0.054725 0.000761 0.003505 12 H 0.002223 -0.042970 0.006337 -0.000474 0.000138 13 H -0.000059 0.000566 -0.000358 0.000106 -0.000002 14 H 0.000560 -0.000059 -0.000357 0.000105 -0.000002 15 C -0.001086 0.005831 -0.000441 0.002007 0.000434 16 H -0.000030 0.000196 -0.000157 0.000420 -0.000003 17 C 0.005861 -0.001077 -0.000450 0.001973 0.000436 18 H 0.000197 -0.000030 -0.000156 0.000416 -0.000003 19 O 8.276445 -0.048549 0.254583 -0.049119 -0.033381 20 O -0.048549 8.276338 0.254577 -0.049080 -0.033374 21 C 0.254583 0.254577 4.665004 0.353325 0.363686 22 H -0.049119 -0.049080 0.353325 0.656770 -0.058025 23 H -0.033381 -0.033374 0.363686 -0.058025 0.608180 Mulliken charges: 1 1 C -0.274522 2 C -0.143854 3 C -0.143885 4 C -0.274492 5 H 0.135001 6 H 0.144024 7 H 0.134998 8 H 0.144025 9 C 0.127858 10 H 0.137290 11 C 0.127886 12 H 0.137276 13 H 0.131523 14 H 0.131515 15 C -0.115286 16 H 0.133427 17 C -0.115168 18 H 0.133444 19 O -0.520075 20 O -0.520053 21 C 0.208566 22 H 0.134969 23 H 0.145534 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.004502 2 C -0.012339 3 C -0.012362 4 C 0.004531 9 C 0.265148 11 C 0.265162 15 C 0.018141 17 C 0.018276 19 O -0.520075 20 O -0.520053 21 C 0.489068 Electronic spatial extent (au): = 1341.5951 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.7070 Y= 0.0001 Z= 0.1975 Tot= 1.7184 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.1515 YY= -66.7143 ZZ= -61.9961 XY= -0.0011 XZ= 2.0725 YZ= 0.0010 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1975 YY= -1.7603 ZZ= 2.9578 XY= -0.0011 XZ= 2.0725 YZ= 0.0010 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 21.7949 YYY= -0.0063 ZZZ= -1.9826 XYY= -6.9875 XXY= -0.0063 XXZ= 3.6033 XZZ= 5.4069 YZZ= 0.0020 YYZ= 1.8669 XYZ= 0.0011 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -888.8159 YYYY= -449.8762 ZZZZ= -349.8725 XXXY= -0.0126 XXXZ= 5.3546 YYYX= 0.0115 YYYZ= -0.0109 ZZZX= -2.1476 ZZZY= 0.0048 XXYY= -251.4286 XXZZ= -221.3377 YYZZ= -127.8399 XXYZ= 0.0056 YYXZ= -1.2557 ZZXY= -0.0090 N-N= 6.733914317474D+02 E-N=-2.512001376043D+03 KE= 4.958017179829D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.143384 29.026932 2 O -19.143363 29.026899 3 O -10.270609 15.889599 4 O -10.239832 15.887621 5 O -10.239653 15.895890 6 O -10.194634 15.894946 7 O -10.194606 15.886117 8 O -10.189203 15.882904 9 O -10.189013 15.889559 10 O -10.184180 15.875338 11 O -10.183345 15.888555 12 O -1.062199 2.255721 13 O -0.974963 2.721629 14 O -0.862055 1.367256 15 O -0.749322 1.503041 16 O -0.749009 1.587964 17 O -0.740844 1.500475 18 O -0.635664 1.702859 19 O -0.608687 1.633220 20 O -0.593035 1.371619 21 O -0.591990 1.504979 22 O -0.525706 0.966498 23 O -0.496534 1.162471 24 O -0.496069 1.535447 25 O -0.476884 1.404347 26 O -0.461092 1.153997 27 O -0.430325 1.516246 28 O -0.424527 1.176332 29 O -0.412454 1.269280 30 O -0.399805 1.305103 31 O -0.388174 1.491266 32 O -0.380020 1.268899 33 O -0.375237 1.496426 34 O -0.349134 1.575658 35 O -0.341700 1.545785 36 O -0.317007 2.237297 37 O -0.306494 1.454253 38 O -0.304418 1.567288 39 O -0.263328 1.625810 40 O -0.254033 2.189787 41 O -0.232308 1.765544 42 V 0.014649 1.386287 43 V 0.076410 0.914664 44 V 0.090351 1.350642 45 V 0.118447 0.915351 46 V 0.120880 1.818875 47 V 0.138041 1.110250 48 V 0.138631 1.074857 49 V 0.140879 1.173718 50 V 0.159236 1.440201 51 V 0.160337 1.268315 52 V 0.164325 1.640068 53 V 0.181106 1.309695 54 V 0.183474 1.195642 55 V 0.193290 1.293708 56 V 0.202978 1.865047 57 V 0.209744 1.606062 58 V 0.220308 1.615770 59 V 0.225125 1.275650 60 V 0.232661 2.130160 61 V 0.239143 1.404440 62 V 0.253638 1.723374 63 V 0.287047 2.018930 64 V 0.305792 2.089891 65 V 0.343191 1.933193 66 V 0.407983 2.414590 67 V 0.412378 1.913724 68 V 0.482753 1.607561 69 V 0.506922 2.122232 70 V 0.526593 1.947001 71 V 0.533433 1.863244 72 V 0.535163 2.535473 73 V 0.560524 2.156393 74 V 0.565121 2.151972 75 V 0.580660 1.930636 76 V 0.598608 2.466438 77 V 0.604598 2.212083 78 V 0.615494 2.524750 79 V 0.636332 2.137597 80 V 0.642304 2.751875 81 V 0.655596 2.567074 82 V 0.685604 2.595709 83 V 0.686642 2.198505 84 V 0.706740 2.310157 85 V 0.731018 2.093316 86 V 0.748727 2.239124 87 V 0.792502 2.422667 88 V 0.804149 2.458903 89 V 0.819122 2.390510 90 V 0.821407 2.792993 91 V 0.840750 2.596938 92 V 0.842275 2.616844 93 V 0.850308 2.702146 94 V 0.852768 2.619161 95 V 0.859694 2.396254 96 V 0.867698 2.727302 97 V 0.885374 2.435837 98 V 0.891033 2.855330 99 V 0.900764 2.620576 100 V 0.915170 2.574220 101 V 0.933405 2.637130 102 V 0.947340 2.710510 103 V 0.952834 2.742716 104 V 0.972245 2.646044 105 V 0.983349 2.472622 106 V 1.016632 2.588759 107 V 1.062664 2.431658 108 V 1.108879 2.953284 109 V 1.115746 2.581965 110 V 1.144341 2.618185 111 V 1.173012 2.460693 112 V 1.190650 2.700188 113 V 1.213637 2.298616 114 V 1.262702 2.375938 115 V 1.283005 2.652981 116 V 1.303495 2.449156 117 V 1.394107 2.938108 118 V 1.394250 2.903702 119 V 1.478061 2.625325 120 V 1.489938 2.640448 121 V 1.509224 2.693386 122 V 1.585303 2.838586 123 V 1.621952 2.816911 124 V 1.643436 2.805865 125 V 1.684727 2.915507 126 V 1.704471 2.920835 127 V 1.708152 3.022995 128 V 1.710699 3.001263 129 V 1.748986 3.081511 130 V 1.752912 3.012641 131 V 1.760266 3.011965 132 V 1.804168 3.119932 133 V 1.827163 3.128518 134 V 1.830325 3.007569 135 V 1.863326 3.133761 136 V 1.867454 3.528700 137 V 1.921755 3.403059 138 V 1.954375 3.383258 139 V 1.962465 3.270970 140 V 1.965735 3.690437 141 V 1.984594 3.643140 142 V 2.026426 3.627293 143 V 2.033234 3.577273 144 V 2.059582 3.696169 145 V 2.061168 3.436469 146 V 2.101083 3.471511 147 V 2.103482 3.448374 148 V 2.135259 3.676477 149 V 2.209503 3.850284 150 V 2.219936 3.608432 151 V 2.227463 3.694166 152 V 2.240380 3.929260 153 V 2.270700 3.666037 154 V 2.290085 3.603374 155 V 2.300560 3.685876 156 V 2.360548 3.795184 157 V 2.393675 3.832398 158 V 2.404731 3.766994 159 V 2.435869 3.868902 160 V 2.438760 3.878702 161 V 2.467940 3.905413 162 V 2.477849 3.933150 163 V 2.542201 4.019773 164 V 2.594121 4.087557 165 V 2.614290 4.249756 166 V 2.657445 4.208827 167 V 2.662972 4.129101 168 V 2.693722 4.168718 169 V 2.695754 4.199935 170 V 2.700853 4.188588 171 V 2.748086 4.371843 172 V 2.775728 4.305661 173 V 2.842146 4.448533 174 V 2.868850 4.656363 175 V 2.892071 4.605502 176 V 2.927092 4.640269 177 V 2.974141 4.520219 178 V 3.134770 5.056602 179 V 4.000571 10.710953 180 V 4.173494 10.585914 181 V 4.180471 10.210036 182 V 4.268629 10.215799 183 V 4.300164 10.339480 184 V 4.429518 10.540853 185 V 4.431931 10.745757 186 V 4.564319 10.571652 187 V 4.566295 10.657354 188 V 4.719012 11.136235 189 V 4.982323 11.914931 Total kinetic energy from orbitals= 4.958017179829D+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 0.008742718 0.008351558 -0.000712457 2 6 0.001116490 0.001548139 -0.004339314 3 6 0.001106580 -0.001549474 -0.004332627 4 6 0.008723458 -0.008360119 -0.000703577 5 1 -0.001657945 -0.000831282 0.002909080 6 1 -0.005085047 -0.001281741 -0.003091878 7 1 -0.001663070 0.000841796 0.002906669 8 1 -0.005080407 0.001273335 -0.003084451 9 6 -0.013488315 0.006332570 0.003748682 10 1 0.006660059 -0.005509716 0.005085812 11 6 -0.013458506 -0.006297596 0.003694700 12 1 0.006634868 0.005520053 0.005114760 13 1 -0.000194261 0.008749717 -0.001320262 14 1 -0.000221526 -0.008754098 -0.001299347 15 6 -0.000470274 0.003032179 -0.006768463 16 1 -0.000531413 0.000148786 0.007323335 17 6 -0.000474411 -0.003049217 -0.006800537 18 1 -0.000508575 -0.000130952 0.007339750 19 8 -0.002047398 -0.012055503 0.005386651 20 8 -0.002081462 0.012059804 0.005439944 21 6 0.020210384 -0.000030451 -0.023205694 22 1 -0.007728529 -0.000004617 -0.001515388 23 1 0.001496581 -0.000003170 0.008224613 ------------------------------------------------------------------- Cartesian Forces: Max 0.023205694 RMS 0.006505532 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014057498 RMS 0.002964028 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 --- 0.00364 0.00621 0.01207 0.01318 0.01623 Eigenvalues --- 0.01902 0.01917 0.02697 0.03167 0.03627 Eigenvalues --- 0.03986 0.04479 0.04520 0.04908 0.04913 Eigenvalues --- 0.04916 0.05037 0.05515 0.06869 0.07308 Eigenvalues --- 0.07634 0.07751 0.07844 0.07857 0.08367 Eigenvalues --- 0.08525 0.08781 0.09458 0.10154 0.10227 Eigenvalues --- 0.11379 0.11857 0.12318 0.16000 0.16000 Eigenvalues --- 0.16726 0.18435 0.20527 0.23537 0.24176 Eigenvalues --- 0.25532 0.25752 0.27098 0.27428 0.28073 Eigenvalues --- 0.30086 0.32905 0.32905 0.33018 0.33023 Eigenvalues --- 0.33193 0.33195 0.33380 0.33380 0.33786 Eigenvalues --- 0.33886 0.35832 0.36035 0.36213 0.36216 Eigenvalues --- 0.38995 0.39087 0.50953 RFO step: Lambda=-7.60636886D-03 EMin= 3.63877783D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03182586 RMS(Int)= 0.00079397 Iteration 2 RMS(Cart)= 0.00076368 RMS(Int)= 0.00031432 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00031432 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93747 0.00092 0.00000 0.00470 0.00469 2.94217 R2 2.92256 0.00291 0.00000 0.01422 0.01420 2.93677 R3 2.08389 -0.00317 0.00000 -0.00929 -0.00929 2.07460 R4 2.08713 -0.00602 0.00000 -0.01773 -0.01773 2.06940 R5 2.93521 -0.00284 0.00000 -0.01021 -0.01010 2.92512 R6 2.09218 -0.00880 0.00000 -0.02612 -0.02612 2.06606 R7 2.86176 -0.00008 0.00000 -0.00165 -0.00179 2.85997 R8 2.93750 0.00091 0.00000 0.00467 0.00466 2.94216 R9 2.93530 -0.00284 0.00000 -0.01025 -0.01014 2.92517 R10 2.09218 -0.00879 0.00000 -0.02612 -0.02612 2.06606 R11 2.86174 -0.00008 0.00000 -0.00163 -0.00177 2.85997 R12 2.08390 -0.00317 0.00000 -0.00930 -0.00930 2.07460 R13 2.08710 -0.00601 0.00000 -0.01770 -0.01770 2.06940 R14 2.09012 -0.00676 0.00000 -0.02002 -0.02002 2.07010 R15 2.94553 -0.00410 0.00000 -0.01634 -0.01617 2.92936 R16 2.72911 -0.00612 0.00000 -0.01559 -0.01563 2.71347 R17 2.09021 -0.00679 0.00000 -0.02010 -0.02010 2.07010 R18 2.72884 -0.00609 0.00000 -0.01551 -0.01555 2.71329 R19 2.03749 0.00583 0.00000 0.01577 0.01577 2.05326 R20 2.53486 -0.00476 0.00000 -0.01007 -0.01040 2.52446 R21 2.03744 0.00584 0.00000 0.01581 0.01581 2.05325 R22 2.72111 -0.01400 0.00000 -0.03411 -0.03397 2.68714 R23 2.72130 -0.01406 0.00000 -0.03425 -0.03411 2.68720 R24 2.07693 -0.00302 0.00000 -0.00875 -0.00875 2.06818 R25 2.07522 -0.00352 0.00000 -0.01015 -0.01015 2.06507 A1 1.91818 -0.00161 0.00000 -0.01083 -0.01084 1.90734 A2 1.92600 -0.00036 0.00000 -0.01053 -0.01057 1.91542 A3 1.90653 0.00021 0.00000 0.00167 0.00172 1.90826 A4 1.93431 0.00068 0.00000 0.00218 0.00206 1.93636 A5 1.92455 0.00121 0.00000 0.01304 0.01298 1.93753 A6 1.85323 -0.00006 0.00000 0.00515 0.00511 1.85834 A7 1.85047 0.00147 0.00000 0.00685 0.00674 1.85722 A8 1.94960 -0.00169 0.00000 -0.01081 -0.01079 1.93881 A9 1.87235 0.00145 0.00000 0.01380 0.01381 1.88616 A10 1.92731 -0.00052 0.00000 -0.01254 -0.01261 1.91470 A11 1.90123 -0.00120 0.00000 0.00090 0.00096 1.90220 A12 1.95864 0.00058 0.00000 0.00287 0.00277 1.96141 A13 1.85034 0.00146 0.00000 0.00686 0.00675 1.85709 A14 1.94984 -0.00170 0.00000 -0.01094 -0.01092 1.93892 A15 1.87222 0.00145 0.00000 0.01387 0.01387 1.88609 A16 1.92715 -0.00051 0.00000 -0.01247 -0.01255 1.91460 A17 1.90148 -0.00120 0.00000 0.00085 0.00092 1.90239 A18 1.95859 0.00058 0.00000 0.00291 0.00281 1.96140 A19 1.91807 -0.00160 0.00000 -0.01078 -0.01080 1.90727 A20 1.93434 0.00067 0.00000 0.00215 0.00203 1.93637 A21 1.92456 0.00121 0.00000 0.01303 0.01298 1.93754 A22 1.92606 -0.00037 0.00000 -0.01054 -0.01058 1.91548 A23 1.90659 0.00021 0.00000 0.00161 0.00166 1.90825 A24 1.85319 -0.00005 0.00000 0.00520 0.00516 1.85835 A25 1.95570 -0.00292 0.00000 -0.03968 -0.04113 1.91457 A26 1.91425 0.00013 0.00000 -0.00345 -0.00356 1.91069 A27 1.94892 0.00292 0.00000 0.03661 0.03651 1.98543 A28 1.99414 -0.00024 0.00000 -0.02968 -0.03099 1.96315 A29 1.81334 0.00195 0.00000 0.04144 0.04223 1.85557 A30 1.83189 -0.00146 0.00000 0.00239 0.00215 1.83403 A31 1.91423 0.00013 0.00000 -0.00345 -0.00356 1.91068 A32 1.95541 -0.00291 0.00000 -0.03963 -0.04107 1.91434 A33 1.94934 0.00290 0.00000 0.03646 0.03636 1.98570 A34 1.99406 -0.00024 0.00000 -0.02962 -0.03093 1.96313 A35 1.83183 -0.00145 0.00000 0.00249 0.00225 1.83408 A36 1.81340 0.00194 0.00000 0.04134 0.04212 1.85552 A37 2.07717 0.00460 0.00000 0.03012 0.03010 2.10727 A38 2.00113 -0.00010 0.00000 -0.00596 -0.00592 1.99520 A39 2.20489 -0.00450 0.00000 -0.02416 -0.02418 2.18071 A40 2.00104 -0.00009 0.00000 -0.00591 -0.00588 1.99517 A41 2.07718 0.00460 0.00000 0.03011 0.03010 2.10728 A42 2.20496 -0.00451 0.00000 -0.02420 -0.02422 2.18074 A43 1.90019 -0.00075 0.00000 -0.01070 -0.01047 1.88972 A44 1.90011 -0.00075 0.00000 -0.01074 -0.01050 1.88961 A45 1.85480 0.00461 0.00000 0.02646 0.02614 1.88094 A46 1.91527 0.00087 0.00000 0.00912 0.00884 1.92410 A47 1.87271 0.00102 0.00000 0.01712 0.01644 1.88916 A48 1.91533 0.00086 0.00000 0.00905 0.00876 1.92409 A49 1.87257 0.00102 0.00000 0.01707 0.01640 1.88897 A50 2.02517 -0.00736 0.00000 -0.07065 -0.07063 1.95454 D1 -1.07424 0.00015 0.00000 -0.00584 -0.00606 -1.08031 D2 3.10860 0.00081 0.00000 0.01121 0.01109 3.11968 D3 0.95533 0.00017 0.00000 0.00509 0.00514 0.96047 D4 1.06417 -0.00032 0.00000 -0.01738 -0.01748 1.04669 D5 -1.03617 0.00034 0.00000 -0.00033 -0.00033 -1.03650 D6 3.09375 -0.00029 0.00000 -0.00646 -0.00628 3.08747 D7 3.09532 -0.00047 0.00000 -0.01621 -0.01635 3.07896 D8 0.99497 0.00019 0.00000 0.00085 0.00080 0.99577 D9 -1.15829 -0.00045 0.00000 -0.00528 -0.00515 -1.16345 D10 0.00032 0.00000 0.00000 -0.00002 -0.00002 0.00030 D11 2.13383 -0.00110 0.00000 -0.01919 -0.01917 2.11465 D12 -2.10245 0.00000 0.00000 -0.00340 -0.00334 -2.10579 D13 -2.13318 0.00109 0.00000 0.01916 0.01915 -2.11403 D14 0.00033 0.00000 0.00000 -0.00001 -0.00001 0.00032 D15 2.04724 0.00109 0.00000 0.01577 0.01582 2.06306 D16 2.10308 0.00000 0.00000 0.00342 0.00335 2.10644 D17 -2.04659 -0.00109 0.00000 -0.01575 -0.01580 -2.06239 D18 0.00032 0.00000 0.00000 0.00003 0.00003 0.00035 D19 -1.16286 0.00346 0.00000 0.08339 0.08285 -1.08001 D20 1.07110 0.00100 0.00000 0.01075 0.01089 1.08199 D21 3.09420 0.00100 0.00000 0.03318 0.03342 3.12762 D22 0.95191 0.00202 0.00000 0.06750 0.06693 1.01883 D23 -3.09732 -0.00044 0.00000 -0.00514 -0.00503 -3.10235 D24 -1.07421 -0.00043 0.00000 0.01729 0.01749 -1.05672 D25 3.11035 0.00160 0.00000 0.06343 0.06278 -3.11006 D26 -0.93888 -0.00086 0.00000 -0.00922 -0.00918 -0.94806 D27 1.08423 -0.00086 0.00000 0.01321 0.01335 1.09757 D28 -1.00627 -0.00104 0.00000 -0.00764 -0.00769 -1.01396 D29 2.13575 -0.00098 0.00000 -0.00991 -0.00995 2.12579 D30 0.98951 0.00083 0.00000 0.00795 0.00798 0.99749 D31 -2.15165 0.00088 0.00000 0.00568 0.00571 -2.14594 D32 3.12921 -0.00029 0.00000 -0.00543 -0.00551 3.12371 D33 -0.01195 -0.00023 0.00000 -0.00770 -0.00777 -0.01972 D34 1.07394 -0.00014 0.00000 0.00586 0.00608 1.08002 D35 -1.06448 0.00032 0.00000 0.01741 0.01750 -1.04697 D36 -3.09565 0.00048 0.00000 0.01621 0.01636 -3.07929 D37 -3.10905 -0.00081 0.00000 -0.01118 -0.01105 -3.12010 D38 1.03572 -0.00034 0.00000 0.00037 0.00037 1.03608 D39 -0.99545 -0.00019 0.00000 -0.00083 -0.00078 -0.99623 D40 -0.95579 -0.00017 0.00000 -0.00504 -0.00509 -0.96088 D41 -3.09421 0.00029 0.00000 0.00651 0.00633 -3.08788 D42 1.15781 0.00045 0.00000 0.00531 0.00519 1.16300 D43 -1.07195 -0.00100 0.00000 -0.01070 -0.01085 -1.08280 D44 1.16167 -0.00346 0.00000 -0.08319 -0.08265 1.07903 D45 -3.09523 -0.00102 0.00000 -0.03319 -0.03342 -3.12865 D46 3.09635 0.00044 0.00000 0.00531 0.00519 3.10154 D47 -0.95321 -0.00201 0.00000 -0.06718 -0.06661 -1.01982 D48 1.07307 0.00043 0.00000 -0.01718 -0.01738 1.05569 D49 0.93793 0.00086 0.00000 0.00932 0.00928 0.94720 D50 -3.11164 -0.00159 0.00000 -0.06317 -0.06252 3.10902 D51 -1.08536 0.00085 0.00000 -0.01316 -0.01330 -1.09866 D52 -2.13509 0.00098 0.00000 0.00961 0.00965 -2.12544 D53 1.00644 0.00104 0.00000 0.00742 0.00746 1.01391 D54 2.15240 -0.00089 0.00000 -0.00600 -0.00603 2.14637 D55 -0.98925 -0.00083 0.00000 -0.00819 -0.00822 -0.99747 D56 0.01278 0.00022 0.00000 0.00730 0.00738 0.02015 D57 -3.12887 0.00028 0.00000 0.00511 0.00519 -3.12369 D58 0.00060 0.00000 0.00000 -0.00003 -0.00003 0.00058 D59 -2.21137 0.00401 0.00000 0.07940 0.07905 -2.13232 D60 2.09706 0.00267 0.00000 0.04266 0.04253 2.13959 D61 2.21304 -0.00401 0.00000 -0.07961 -0.07926 2.13378 D62 0.00107 0.00000 0.00000 -0.00018 -0.00018 0.00088 D63 -1.97369 -0.00134 0.00000 -0.03692 -0.03670 -2.01039 D64 -2.09539 -0.00267 0.00000 -0.04283 -0.04270 -2.13809 D65 1.97583 0.00133 0.00000 0.03659 0.03638 2.01220 D66 0.00107 -0.00001 0.00000 -0.00014 -0.00014 0.00093 D67 -1.81402 -0.00153 0.00000 -0.03090 -0.03100 -1.84502 D68 2.35798 -0.00077 0.00000 -0.02799 -0.02876 2.32923 D69 0.25878 -0.00074 0.00000 -0.01445 -0.01418 0.24460 D70 1.81244 0.00154 0.00000 0.03113 0.03124 1.84368 D71 -0.26053 0.00074 0.00000 0.01469 0.01442 -0.24611 D72 -2.35964 0.00077 0.00000 0.02817 0.02893 -2.33071 D73 -0.00001 0.00000 0.00000 0.00015 0.00015 0.00013 D74 3.14111 -0.00006 0.00000 0.00262 0.00254 -3.13954 D75 3.14152 0.00007 0.00000 -0.00223 -0.00215 3.13937 D76 -0.00054 0.00001 0.00000 0.00024 0.00024 -0.00030 D77 -0.42589 -0.00031 0.00000 0.01713 0.01697 -0.40893 D78 1.64389 0.00378 0.00000 0.04769 0.04786 1.69176 D79 -2.42485 -0.00414 0.00000 -0.02293 -0.02333 -2.44818 D80 0.42664 0.00031 0.00000 -0.01725 -0.01709 0.40955 D81 -1.64310 -0.00379 0.00000 -0.04787 -0.04803 -1.69114 D82 2.42569 0.00414 0.00000 0.02283 0.02324 2.44892 Item Value Threshold Converged? Maximum Force 0.014057 0.000450 NO RMS Force 0.002964 0.000300 NO Maximum Displacement 0.176770 0.001800 NO RMS Displacement 0.031867 0.001200 NO Predicted change in Energy=-4.142361D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.351589 -0.259391 -0.014991 2 6 0 -3.663507 0.255509 0.646653 3 6 0 -3.664017 -2.326727 0.648699 4 6 0 -2.351761 -1.813460 -0.013532 5 1 0 -2.273548 0.132093 -1.037675 6 1 0 -1.489841 0.133694 0.534619 7 1 0 -2.273476 -2.206888 -1.035452 8 1 0 -1.490292 -2.205707 0.537112 9 6 0 -4.828405 -0.260987 -0.232127 10 1 0 -4.743430 0.157347 -1.240979 11 6 0 -4.828422 -1.811136 -0.231312 12 1 0 -4.742563 -2.230512 -1.239659 13 1 0 -3.685229 -3.419233 0.684908 14 1 0 -3.684106 1.348083 0.681118 15 6 0 -3.771375 -1.702428 2.023179 16 1 0 -3.838886 -2.324088 2.911744 17 6 0 -3.771019 -0.366544 2.022140 18 1 0 -3.838464 0.256554 2.909694 19 8 0 -6.127684 0.112914 0.251510 20 8 0 -6.128052 -2.184547 0.251474 21 6 0 -6.736476 -1.035709 0.827742 22 1 0 -6.593822 -1.035750 1.912837 23 1 0 -7.794469 -1.035648 0.554174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.556927 0.000000 3 C 2.537091 2.582237 0.000000 4 C 1.554069 2.537155 1.556923 0.000000 5 H 1.097831 2.187277 3.289842 2.200037 0.000000 6 H 1.095079 2.179957 3.285381 2.198814 1.756789 7 H 2.200042 3.290146 2.187312 1.097832 2.338982 8 H 2.198817 3.285186 2.179949 1.095078 2.925534 9 C 2.486315 1.547905 2.529612 2.931164 2.707529 10 H 2.719856 2.176930 3.302520 3.333284 2.478364 11 C 2.930769 2.529599 1.547932 2.486219 3.309644 12 H 3.331949 3.301944 2.176791 2.719054 3.423264 13 H 3.500436 3.675005 1.093311 2.201014 4.191903 14 H 2.200941 1.093311 3.675008 3.500433 2.534276 15 C 2.872679 2.395825 1.513430 2.485121 3.870114 16 H 3.878247 3.437400 2.269792 3.321072 4.907242 17 C 2.485189 1.513431 2.395852 2.872598 3.442895 18 H 3.321262 2.269795 3.437423 3.878208 4.248080 19 O 3.803751 2.499728 3.489880 4.247206 4.064078 20 O 4.247223 3.490562 2.499895 3.803723 4.678240 21 C 4.532118 3.338140 3.337482 4.531927 4.976070 22 H 4.723960 3.443447 3.442155 4.723433 5.360425 23 H 5.527338 4.329029 4.328563 5.527238 5.863291 6 7 8 9 10 6 H 0.000000 7 H 2.925326 0.000000 8 H 2.339402 1.756797 0.000000 9 C 3.448142 3.310517 3.939119 0.000000 10 H 3.706636 3.425276 4.396423 1.095448 0.000000 11 C 3.938926 2.707584 3.448083 1.550149 2.213950 12 H 4.395194 2.477629 3.706049 2.213937 2.387859 13 H 4.179187 2.534259 2.512417 3.481712 4.197708 14 H 2.512171 4.192172 4.178873 2.175440 2.496893 15 C 3.285202 3.442877 2.768578 2.877754 3.880513 16 H 4.148424 4.247894 3.341973 3.888374 4.921466 17 C 2.768885 3.870189 3.284744 2.492173 3.444995 18 H 3.342470 4.907333 4.147986 3.334497 4.249341 19 O 4.646522 4.678960 5.192588 1.435908 2.036089 20 O 5.193016 4.063796 4.646596 2.371294 3.103073 21 C 5.383363 4.976095 5.382918 2.316085 3.110502 22 H 5.414583 5.359978 5.413635 2.884065 3.846296 23 H 6.412182 5.863453 6.411862 3.164792 3.735593 11 12 13 14 15 11 C 0.000000 12 H 1.095450 0.000000 13 H 2.175391 2.496993 0.000000 14 H 3.481759 4.197148 4.767317 0.000000 15 C 2.492368 3.445024 2.178487 3.333821 0.000000 16 H 3.334832 4.249651 2.486312 4.299359 1.086539 17 C 2.878019 3.880413 3.333835 2.178495 1.335884 18 H 3.888609 4.921385 4.299368 2.486325 2.151284 19 O 2.371322 3.103835 4.316188 2.771511 3.462148 20 O 1.435812 2.035969 2.771227 4.317052 2.987525 21 C 2.315934 3.110850 3.874493 3.875683 3.265794 22 H 2.883616 3.846148 3.955846 3.958060 2.902214 23 H 3.164776 3.736264 4.752307 4.753248 4.334497 16 17 18 19 20 16 H 0.000000 17 C 2.151274 0.000000 18 H 2.580644 1.086533 0.000000 19 O 4.272519 2.986449 3.510997 0.000000 20 O 3.512377 3.463524 4.274030 2.297461 0.000000 21 C 3.794603 3.266237 3.795121 1.421973 1.422003 22 H 3.201141 2.903103 3.202464 2.072854 2.072874 23 H 4.781720 4.334833 4.782075 2.046698 2.046593 21 22 23 21 C 0.000000 22 H 1.094432 0.000000 23 H 1.092790 1.813151 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 -2.039011 -0.776281 -0.566468 2 6 0 -0.730966 -1.291191 0.102791 3 6 0 -0.730382 1.291045 0.104709 4 6 0 -2.038797 0.777787 -0.565087 5 1 0 -2.111141 -1.167815 -1.589567 6 1 0 -2.903942 -1.169309 -0.021839 7 1 0 -2.111147 1.171166 -1.587463 8 1 0 -2.903427 1.170091 -0.019462 9 6 0 0.439020 -0.774778 -0.769253 10 1 0 0.359877 -1.193161 -1.778559 11 6 0 0.439084 0.775370 -0.768516 12 1 0 0.359082 1.194698 -1.777365 13 1 0 -0.709343 2.383552 0.140985 14 1 0 -0.710603 -2.383764 0.137430 15 6 0 -0.631008 0.666813 1.479819 16 1 0 -0.568625 1.288516 2.368729 17 6 0 -0.631403 -0.669071 1.478846 18 1 0 -0.569121 -1.292127 2.366808 19 8 0 1.735463 -1.148698 -0.278078 20 8 0 1.735909 1.148763 -0.278229 21 6 0 2.340946 -0.000065 0.301612 22 1 0 2.192009 0.000035 1.385863 23 1 0 3.400506 -0.000175 0.034177 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0391254 1.1591036 1.0567606 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.1568026027 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= 189 RedAO= T EigKep= 9.05D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Exercise 2\jht_endo_pdt_DFT_ex2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000021 0.003049 0.000014 Ang= 0.35 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=164758057. 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) = -500.585293311 A.U. after 11 cycles NFock= 11 Conv=0.34D-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 0.000740768 0.001047075 -0.000624439 2 6 0.000130206 0.000417073 0.000885150 3 6 0.000120581 -0.000417161 0.000883034 4 6 0.000737968 -0.001048023 -0.000619510 5 1 -0.000555591 -0.000227048 0.000033342 6 1 -0.000690981 -0.000212845 0.000187156 7 1 -0.000557377 0.000227655 0.000034074 8 1 -0.000690337 0.000214295 0.000187353 9 6 -0.005365987 0.002333294 0.001626093 10 1 0.001190200 -0.000410148 -0.000780062 11 6 -0.005330658 -0.002332878 0.001595824 12 1 0.001181599 0.000411511 -0.000778348 13 1 0.000090127 -0.000379718 -0.000027359 14 1 0.000080451 0.000378994 -0.000026073 15 6 -0.000035578 -0.003878417 -0.001266465 16 1 -0.000094376 0.001076554 0.000852713 17 6 -0.000051530 0.003874904 -0.001282814 18 1 -0.000082736 -0.001075225 0.000857371 19 8 0.003085192 -0.005468038 0.001055884 20 8 0.003069900 0.005478220 0.001083941 21 6 0.007254022 -0.000020983 -0.008437965 22 1 -0.002041256 0.000004314 0.002531393 23 1 -0.002184606 0.000006595 0.002029707 ------------------------------------------------------------------- Cartesian Forces: Max 0.008437965 RMS 0.002243620 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005057820 RMS 0.000915601 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= -4.41D-03 DEPred=-4.14D-03 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 3.12D-01 DXNew= 5.0454D-01 9.3524D-01 Trust test= 1.06D+00 RLast= 3.12D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00366 0.00626 0.01177 0.01313 0.01619 Eigenvalues --- 0.01863 0.01959 0.02899 0.03153 0.03704 Eigenvalues --- 0.04214 0.04485 0.04571 0.04869 0.04893 Eigenvalues --- 0.04934 0.05012 0.05472 0.06583 0.07022 Eigenvalues --- 0.07456 0.07570 0.07730 0.07739 0.08343 Eigenvalues --- 0.08369 0.08824 0.09279 0.09749 0.10088 Eigenvalues --- 0.11664 0.12082 0.12382 0.15462 0.16000 Eigenvalues --- 0.16860 0.18496 0.20633 0.23436 0.24217 Eigenvalues --- 0.25528 0.25744 0.27030 0.27416 0.28051 Eigenvalues --- 0.30102 0.31992 0.32905 0.32978 0.33020 Eigenvalues --- 0.33185 0.33194 0.33358 0.33380 0.33846 Eigenvalues --- 0.34371 0.34768 0.35892 0.36215 0.36247 Eigenvalues --- 0.38946 0.39030 0.51770 RFO step: Lambda=-5.06617828D-04 EMin= 3.65825710D-03 Quartic linear search produced a step of 0.17044. Iteration 1 RMS(Cart)= 0.00720393 RMS(Int)= 0.00008171 Iteration 2 RMS(Cart)= 0.00005031 RMS(Int)= 0.00006313 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006313 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94217 -0.00008 0.00080 -0.00105 -0.00025 2.94191 R2 2.93677 0.00115 0.00242 0.00264 0.00506 2.94182 R3 2.07460 -0.00015 -0.00158 0.00046 -0.00112 2.07348 R4 2.06940 -0.00053 -0.00302 0.00003 -0.00300 2.06640 R5 2.92512 -0.00014 -0.00172 0.00078 -0.00093 2.92419 R6 2.06606 0.00038 -0.00445 0.00411 -0.00034 2.06572 R7 2.85997 -0.00047 -0.00030 -0.00167 -0.00200 2.85797 R8 2.94216 -0.00008 0.00079 -0.00104 -0.00024 2.94192 R9 2.92517 -0.00014 -0.00173 0.00079 -0.00092 2.92425 R10 2.06606 0.00038 -0.00445 0.00411 -0.00034 2.06572 R11 2.85997 -0.00047 -0.00030 -0.00168 -0.00201 2.85796 R12 2.07460 -0.00015 -0.00158 0.00046 -0.00113 2.07347 R13 2.06940 -0.00053 -0.00302 0.00003 -0.00299 2.06641 R14 2.07010 0.00065 -0.00341 0.00444 0.00103 2.07112 R15 2.92936 0.00011 -0.00276 0.00525 0.00249 2.93185 R16 2.71347 -0.00506 -0.00266 -0.01313 -0.01581 2.69767 R17 2.07010 0.00065 -0.00343 0.00444 0.00101 2.07111 R18 2.71329 -0.00504 -0.00265 -0.01305 -0.01571 2.69758 R19 2.05326 0.00009 0.00269 -0.00139 0.00130 2.05456 R20 2.52446 0.00256 -0.00177 0.00621 0.00438 2.52884 R21 2.05325 0.00009 0.00269 -0.00139 0.00131 2.05456 R22 2.68714 -0.00398 -0.00579 -0.00936 -0.01510 2.67203 R23 2.68720 -0.00399 -0.00581 -0.00937 -0.01514 2.67206 R24 2.06818 0.00225 -0.00149 0.00870 0.00721 2.07538 R25 2.06507 0.00161 -0.00173 0.00662 0.00489 2.06996 A1 1.90734 0.00017 -0.00185 0.00312 0.00126 1.90860 A2 1.91542 -0.00019 -0.00180 -0.00206 -0.00387 1.91156 A3 1.90826 -0.00025 0.00029 -0.00367 -0.00336 1.90489 A4 1.93636 -0.00003 0.00035 -0.00148 -0.00114 1.93522 A5 1.93753 -0.00001 0.00221 -0.00103 0.00118 1.93871 A6 1.85834 0.00031 0.00087 0.00500 0.00586 1.86419 A7 1.85722 -0.00084 0.00115 -0.00791 -0.00678 1.85044 A8 1.93881 0.00019 -0.00184 0.00177 -0.00006 1.93875 A9 1.88616 0.00029 0.00235 0.00012 0.00246 1.88862 A10 1.91470 0.00035 -0.00215 0.00406 0.00189 1.91660 A11 1.90220 -0.00002 0.00016 -0.00146 -0.00128 1.90092 A12 1.96141 -0.00001 0.00047 0.00272 0.00317 1.96458 A13 1.85709 -0.00084 0.00115 -0.00784 -0.00672 1.85038 A14 1.93892 0.00019 -0.00186 0.00172 -0.00014 1.93878 A15 1.88609 0.00029 0.00236 0.00010 0.00245 1.88854 A16 1.91460 0.00035 -0.00214 0.00411 0.00196 1.91656 A17 1.90239 -0.00002 0.00016 -0.00151 -0.00134 1.90106 A18 1.96140 -0.00001 0.00048 0.00273 0.00319 1.96459 A19 1.90727 0.00017 -0.00184 0.00316 0.00131 1.90858 A20 1.93637 -0.00003 0.00035 -0.00147 -0.00114 1.93523 A21 1.93754 -0.00001 0.00221 -0.00105 0.00115 1.93869 A22 1.91548 -0.00019 -0.00180 -0.00207 -0.00388 1.91159 A23 1.90825 -0.00025 0.00028 -0.00367 -0.00338 1.90487 A24 1.85835 0.00031 0.00088 0.00500 0.00586 1.86421 A25 1.91457 -0.00037 -0.00701 0.00023 -0.00706 1.90751 A26 1.91069 0.00037 -0.00061 0.00247 0.00185 1.91254 A27 1.98543 0.00006 0.00622 -0.00597 0.00025 1.98568 A28 1.96315 -0.00019 -0.00528 -0.00186 -0.00738 1.95577 A29 1.85557 0.00078 0.00720 0.00754 0.01489 1.87046 A30 1.83403 -0.00065 0.00037 -0.00262 -0.00231 1.83173 A31 1.91068 0.00037 -0.00061 0.00246 0.00184 1.91252 A32 1.91434 -0.00037 -0.00700 0.00030 -0.00698 1.90737 A33 1.98570 0.00006 0.00620 -0.00599 0.00020 1.98590 A34 1.96313 -0.00019 -0.00527 -0.00184 -0.00735 1.95579 A35 1.83408 -0.00065 0.00038 -0.00270 -0.00237 1.83171 A36 1.85552 0.00078 0.00718 0.00756 0.01489 1.87041 A37 2.10727 0.00142 0.00513 0.00587 0.01099 2.11826 A38 1.99520 -0.00003 -0.00101 0.00278 0.00177 1.99697 A39 2.18071 -0.00140 -0.00412 -0.00864 -0.01276 2.16795 A40 1.99517 -0.00002 -0.00100 0.00281 0.00181 1.99698 A41 2.10728 0.00142 0.00513 0.00586 0.01098 2.11826 A42 2.18074 -0.00140 -0.00413 -0.00866 -0.01279 2.16795 A43 1.88972 0.00053 -0.00178 0.00361 0.00188 1.89161 A44 1.88961 0.00053 -0.00179 0.00368 0.00194 1.89155 A45 1.88094 0.00032 0.00445 -0.00022 0.00415 1.88509 A46 1.92410 0.00046 0.00151 0.00389 0.00530 1.92941 A47 1.88916 0.00062 0.00280 0.00621 0.00882 1.89798 A48 1.92409 0.00047 0.00149 0.00398 0.00538 1.92947 A49 1.88897 0.00063 0.00279 0.00631 0.00892 1.89790 A50 1.95454 -0.00240 -0.01204 -0.01943 -0.03145 1.92310 D1 -1.08031 0.00006 -0.00103 0.00020 -0.00088 -1.08118 D2 3.11968 0.00004 0.00189 -0.00088 0.00098 3.12066 D3 0.96047 -0.00027 0.00088 -0.00552 -0.00464 0.95583 D4 1.04669 0.00000 -0.00298 -0.00094 -0.00393 1.04276 D5 -1.03650 -0.00001 -0.00006 -0.00202 -0.00208 -1.03858 D6 3.08747 -0.00032 -0.00107 -0.00666 -0.00770 3.07977 D7 3.07896 0.00012 -0.00279 0.00180 -0.00100 3.07796 D8 0.99577 0.00010 0.00014 0.00073 0.00085 0.99662 D9 -1.16345 -0.00020 -0.00088 -0.00391 -0.00477 -1.16822 D10 0.00030 0.00000 0.00000 -0.00006 -0.00006 0.00024 D11 2.11465 -0.00015 -0.00327 -0.00150 -0.00477 2.10988 D12 -2.10579 0.00021 -0.00057 0.00311 0.00256 -2.10324 D13 -2.11403 0.00015 0.00326 0.00140 0.00466 -2.10937 D14 0.00032 0.00000 0.00000 -0.00005 -0.00005 0.00027 D15 2.06306 0.00036 0.00270 0.00457 0.00728 2.07034 D16 2.10644 -0.00021 0.00057 -0.00324 -0.00268 2.10376 D17 -2.06239 -0.00036 -0.00269 -0.00468 -0.00739 -2.06978 D18 0.00035 0.00000 0.00000 -0.00006 -0.00006 0.00029 D19 -1.08001 0.00031 0.01412 0.00008 0.01410 -1.06591 D20 1.08199 0.00008 0.00186 -0.00045 0.00144 1.08343 D21 3.12762 -0.00045 0.00570 -0.00579 -0.00006 3.12756 D22 1.01883 0.00024 0.01141 -0.00020 0.01109 1.02993 D23 -3.10235 0.00000 -0.00086 -0.00073 -0.00157 -3.10391 D24 -1.05672 -0.00053 0.00298 -0.00607 -0.00306 -1.05978 D25 -3.11006 0.00044 0.01070 0.00485 0.01543 -3.09463 D26 -0.94806 0.00020 -0.00156 0.00433 0.00277 -0.94529 D27 1.09757 -0.00033 0.00227 -0.00102 0.00127 1.09885 D28 -1.01396 0.00041 -0.00131 0.00602 0.00470 -1.00926 D29 2.12579 0.00043 -0.00170 0.00698 0.00529 2.13108 D30 0.99749 -0.00044 0.00136 -0.00401 -0.00265 0.99484 D31 -2.14594 -0.00042 0.00097 -0.00304 -0.00207 -2.14800 D32 3.12371 -0.00003 -0.00094 0.00191 0.00096 3.12466 D33 -0.01972 -0.00001 -0.00132 0.00288 0.00154 -0.01818 D34 1.08002 -0.00006 0.00104 -0.00017 0.00090 1.08092 D35 -1.04697 0.00000 0.00298 0.00094 0.00394 -1.04303 D36 -3.07929 -0.00012 0.00279 -0.00179 0.00102 -3.07826 D37 -3.12010 -0.00004 -0.00188 0.00097 -0.00089 -3.12099 D38 1.03608 0.00001 0.00006 0.00209 0.00215 1.03824 D39 -0.99623 -0.00010 -0.00013 -0.00064 -0.00077 -0.99699 D40 -0.96088 0.00026 -0.00087 0.00557 0.00470 -0.95618 D41 -3.08788 0.00032 0.00108 0.00669 0.00774 -3.08014 D42 1.16300 0.00020 0.00088 0.00396 0.00482 1.16782 D43 -1.08280 -0.00008 -0.00185 0.00077 -0.00111 -1.08391 D44 1.07903 -0.00031 -0.01409 0.00031 -0.01368 1.06535 D45 -3.12865 0.00046 -0.00570 0.00623 0.00050 -3.12816 D46 3.10154 0.00000 0.00088 0.00105 0.00192 3.10346 D47 -1.01982 -0.00024 -0.01135 0.00060 -0.01065 -1.03047 D48 1.05569 0.00053 -0.00296 0.00652 0.00353 1.05921 D49 0.94720 -0.00020 0.00158 -0.00402 -0.00245 0.94475 D50 3.10902 -0.00044 -0.01066 -0.00448 -0.01501 3.09401 D51 -1.09866 0.00034 -0.00227 0.00144 -0.00084 -1.09949 D52 -2.12544 -0.00043 0.00165 -0.00716 -0.00551 -2.13095 D53 1.01391 -0.00041 0.00127 -0.00591 -0.00463 1.00927 D54 2.14637 0.00042 -0.00103 0.00283 0.00180 2.14817 D55 -0.99747 0.00044 -0.00140 0.00408 0.00268 -0.99479 D56 0.02015 0.00000 0.00126 -0.00313 -0.00186 0.01829 D57 -3.12369 0.00002 0.00088 -0.00188 -0.00098 -3.12467 D58 0.00058 0.00000 0.00000 -0.00021 -0.00021 0.00036 D59 -2.13232 0.00034 0.01347 -0.00110 0.01231 -2.12001 D60 2.13959 -0.00012 0.00725 -0.00760 -0.00037 2.13922 D61 2.13378 -0.00034 -0.01351 0.00058 -0.01286 2.12092 D62 0.00088 0.00000 -0.00003 -0.00031 -0.00034 0.00055 D63 -2.01039 -0.00046 -0.00626 -0.00681 -0.01302 -2.02341 D64 -2.13809 0.00011 -0.00728 0.00711 -0.00015 -2.13824 D65 2.01220 0.00045 0.00620 0.00622 0.01237 2.02457 D66 0.00093 0.00000 -0.00002 -0.00029 -0.00031 0.00062 D67 -1.84502 -0.00018 -0.00528 0.00018 -0.00511 -1.85013 D68 2.32923 -0.00029 -0.00490 -0.00169 -0.00674 2.32249 D69 0.24460 -0.00013 -0.00242 -0.00186 -0.00422 0.24038 D70 1.84368 0.00018 0.00532 0.00020 0.00553 1.84922 D71 -0.24611 0.00013 0.00246 0.00232 0.00472 -0.24139 D72 -2.33071 0.00029 0.00493 0.00215 0.00723 -2.32348 D73 0.00013 0.00000 0.00002 -0.00010 -0.00008 0.00006 D74 -3.13954 -0.00002 0.00043 -0.00113 -0.00071 -3.14025 D75 3.13937 0.00003 -0.00037 0.00123 0.00087 3.14024 D76 -0.00030 0.00000 0.00004 0.00020 0.00024 -0.00006 D77 -0.40893 0.00005 0.00289 0.00328 0.00616 -0.40277 D78 1.69176 0.00109 0.00816 0.01027 0.01849 1.71024 D79 -2.44818 -0.00119 -0.00398 -0.00729 -0.01139 -2.45957 D80 0.40955 -0.00005 -0.00291 -0.00346 -0.00636 0.40319 D81 -1.69114 -0.00108 -0.00819 -0.01039 -0.01864 -1.70978 D82 2.44892 0.00119 0.00396 0.00704 0.01112 2.46004 Item Value Threshold Converged? Maximum Force 0.005058 0.000450 NO RMS Force 0.000916 0.000300 NO Maximum Displacement 0.029721 0.001800 NO RMS Displacement 0.007217 0.001200 NO Predicted change in Energy=-3.569144D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.356230 -0.257995 -0.018392 2 6 0 -3.663855 0.258648 0.650042 3 6 0 -3.664231 -2.329961 0.652029 4 6 0 -2.356355 -1.814741 -0.017013 5 1 0 -2.288589 0.132162 -1.041686 6 1 0 -1.494588 0.135716 0.527770 7 1 0 -2.288500 -2.206725 -1.039592 8 1 0 -1.494926 -2.207603 0.530098 9 6 0 -4.826770 -0.260416 -0.228988 10 1 0 -4.727702 0.150563 -1.240166 11 6 0 -4.826821 -1.811883 -0.228065 12 1 0 -4.727227 -2.224087 -1.238686 13 1 0 -3.684207 -3.422359 0.686760 14 1 0 -3.683449 1.351103 0.683117 15 6 0 -3.771302 -1.703692 2.024463 16 1 0 -3.840120 -2.314334 2.921370 17 6 0 -3.771069 -0.365491 2.023441 18 1 0 -3.839730 0.246542 2.919410 19 8 0 -6.119714 0.108186 0.250915 20 8 0 -6.120049 -2.179801 0.251465 21 6 0 -6.727570 -1.035575 0.818066 22 1 0 -6.606312 -1.035285 1.909596 23 1 0 -7.791116 -1.035534 0.555923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.556794 0.000000 3 C 2.540349 2.588610 0.000000 4 C 1.556746 2.540366 1.556794 0.000000 5 H 1.097237 2.183872 3.289849 2.201130 0.000000 6 H 1.093494 2.176186 3.286694 2.200843 1.758876 7 H 2.201132 3.290065 2.183896 1.097235 2.338887 8 H 2.200830 3.286493 2.176172 1.093495 2.928293 9 C 2.479501 1.547415 2.531936 2.926398 2.693874 10 H 2.698802 2.171713 3.296114 3.313881 2.447244 11 C 2.926149 2.531928 1.547444 2.479466 3.299077 12 H 3.313044 3.295759 2.171629 2.698348 3.396715 13 H 3.503420 3.681246 1.093132 2.200664 4.191645 14 H 2.200641 1.093131 3.681246 3.503416 2.531086 15 C 2.875017 2.398199 1.512367 2.486369 3.869117 16 H 3.882352 3.436603 2.276201 3.329451 4.909012 17 C 2.486444 1.512372 2.398193 2.874925 3.440989 18 H 3.329566 2.276205 3.436595 3.882250 4.255514 19 O 3.790835 2.492626 3.483511 4.234655 4.043379 20 O 4.234677 3.483933 2.492798 3.790876 4.658057 21 C 4.518065 3.330105 3.329722 4.517962 4.952458 22 H 4.731227 3.452360 3.451594 4.730910 5.358706 23 H 5.520180 4.326436 4.326194 5.520149 5.847535 6 7 8 9 10 6 H 0.000000 7 H 2.928130 0.000000 8 H 2.343320 1.758887 0.000000 9 C 3.439919 3.299699 3.933057 0.000000 10 H 3.684949 3.398050 4.375571 1.095992 0.000000 11 C 3.932964 2.693984 3.439903 1.551467 2.210287 12 H 4.374814 2.446902 3.684649 2.210294 2.374651 13 H 4.180861 2.531018 2.508610 3.484526 4.191383 14 H 2.508468 4.191867 4.180602 2.176262 2.496152 15 C 3.287391 3.440956 2.769286 2.876648 3.874373 16 H 4.151335 4.255387 3.351046 3.888035 4.917509 17 C 2.769586 3.869150 3.286986 2.489776 3.439853 18 H 3.351405 4.909025 4.150873 3.338213 4.254383 19 O 4.633487 4.658586 5.179719 1.427543 2.040297 20 O 5.180044 4.043306 4.633592 2.363777 3.097449 21 C 5.370317 4.952558 5.370023 2.304395 3.105272 22 H 5.423137 5.358496 5.422510 2.888033 3.854401 23 H 6.404599 5.847746 6.404406 3.162948 3.743964 11 12 13 14 15 11 C 0.000000 12 H 1.095987 0.000000 13 H 2.176259 2.496215 0.000000 14 H 3.484542 4.191036 4.773463 0.000000 15 C 2.489921 3.439876 2.179645 3.337469 0.000000 16 H 3.338409 4.254547 2.499102 4.297645 1.087226 17 C 2.876794 3.874286 3.337470 2.179642 1.338202 18 H 3.888195 4.917461 4.297644 2.499097 2.146864 19 O 2.363824 3.097972 4.311195 2.768940 3.455925 20 O 1.427498 2.040212 2.768891 4.311685 2.981076 21 C 2.304320 3.105505 3.869889 3.870545 3.262100 22 H 2.887783 3.854335 3.966378 3.967648 2.915003 23 H 3.162973 3.744422 4.751921 4.752383 4.331506 16 17 18 19 20 16 H 0.000000 17 C 2.146866 0.000000 18 H 2.560877 1.087225 0.000000 19 O 4.265734 2.980328 3.512597 0.000000 20 O 3.513484 3.456780 4.266723 2.287987 0.000000 21 C 3.794270 3.262338 3.794614 1.413980 1.413992 22 H 3.211148 2.915509 3.211974 2.072566 2.072624 23 H 4.779230 4.331668 4.779460 2.048099 2.048049 21 22 23 21 C 0.000000 22 H 1.098246 0.000000 23 H 1.095375 1.798942 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 -2.032766 -0.777931 -0.569678 2 6 0 -0.729081 -1.294347 0.106582 3 6 0 -0.728745 1.294263 0.107754 4 6 0 -2.032666 0.778815 -0.568790 5 1 0 -2.094395 -1.168411 -1.593229 6 1 0 -2.897595 -1.171480 -0.028460 7 1 0 -2.094522 1.170476 -1.591873 8 1 0 -2.897296 1.171839 -0.026870 9 6 0 0.438968 -0.775545 -0.765771 10 1 0 0.345841 -1.186845 -1.777383 11 6 0 0.438996 0.775922 -0.765337 12 1 0 0.345332 1.187806 -1.776655 13 1 0 -0.708985 2.386672 0.142257 14 1 0 -0.709670 -2.386791 0.140116 15 6 0 -0.629725 0.668428 1.480991 16 1 0 -0.566180 1.279354 2.378093 17 6 0 -0.629938 -0.669773 1.480390 18 1 0 -0.566530 -1.281523 2.376939 19 8 0 1.729077 -1.143980 -0.278171 20 8 0 1.729383 1.144008 -0.278341 21 6 0 2.333581 -0.000032 0.292177 22 1 0 2.205918 0.000021 1.382978 23 1 0 3.398647 -0.000142 0.036282 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0388071 1.1641820 1.0614336 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 675.1294531584 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= 189 RedAO= T EigKep= 8.99D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Exercise 2\jht_endo_pdt_DFT_ex2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000122 -0.000112 -0.000023 Ang= 0.02 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=164758057. 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) = -500.585670390 A.U. after 10 cycles NFock= 10 Conv=0.64D-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 -0.000023014 -0.000312332 -0.000027890 2 6 0.000290347 -0.000621221 0.000757730 3 6 0.000284061 0.000619502 0.000754470 4 6 -0.000022025 0.000313259 -0.000028618 5 1 0.000016901 -0.000057218 -0.000164533 6 1 0.000458859 -0.000083323 0.000175152 7 1 0.000016958 0.000056793 -0.000165356 8 1 0.000457802 0.000082310 0.000174010 9 6 -0.001302131 0.001197282 0.000418310 10 1 -0.000097063 0.000152910 -0.000569203 11 6 -0.001285787 -0.001190953 0.000409374 12 1 -0.000101741 -0.000151499 -0.000571508 13 1 -0.000007207 -0.000482402 0.000035756 14 1 -0.000010263 0.000482501 0.000035425 15 6 0.000152049 -0.001024462 -0.000225133 16 1 -0.000027784 0.000408647 -0.000181170 17 6 0.000156250 0.001026129 -0.000226964 18 1 -0.000025487 -0.000408633 -0.000180549 19 8 0.001066710 -0.000984417 -0.000155260 20 8 0.001058732 0.000984928 -0.000132192 21 6 -0.000242606 -0.000006352 -0.000773656 22 1 -0.000110895 -0.000002344 0.000760971 23 1 -0.000702668 0.000000897 -0.000119165 ------------------------------------------------------------------- Cartesian Forces: Max 0.001302131 RMS 0.000527643 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000838158 RMS 0.000254434 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= -3.77D-04 DEPred=-3.57D-04 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 8.60D-02 DXNew= 8.4853D-01 2.5797D-01 Trust test= 1.06D+00 RLast= 8.60D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00366 0.00626 0.01163 0.01269 0.01620 Eigenvalues --- 0.01843 0.01963 0.02915 0.03161 0.03711 Eigenvalues --- 0.04252 0.04478 0.04623 0.04842 0.04889 Eigenvalues --- 0.04941 0.05010 0.05487 0.06542 0.06946 Eigenvalues --- 0.07468 0.07569 0.07740 0.07809 0.08303 Eigenvalues --- 0.08388 0.08821 0.09076 0.09864 0.10130 Eigenvalues --- 0.11742 0.12149 0.12375 0.14949 0.16000 Eigenvalues --- 0.16847 0.18518 0.20500 0.23417 0.24225 Eigenvalues --- 0.25538 0.25597 0.27291 0.27647 0.28066 Eigenvalues --- 0.30088 0.32566 0.32905 0.33020 0.33092 Eigenvalues --- 0.33183 0.33194 0.33357 0.33380 0.33845 Eigenvalues --- 0.34071 0.35486 0.35886 0.36215 0.36471 Eigenvalues --- 0.37848 0.39041 0.51518 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.20885817D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.07360 -0.07360 Iteration 1 RMS(Cart)= 0.00576407 RMS(Int)= 0.00002423 Iteration 2 RMS(Cart)= 0.00002871 RMS(Int)= 0.00000542 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000542 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94191 0.00045 -0.00002 0.00165 0.00164 2.94355 R2 2.94182 -0.00027 0.00037 -0.00132 -0.00094 2.94088 R3 2.07348 0.00014 -0.00008 0.00033 0.00025 2.07372 R4 2.06640 0.00042 -0.00022 0.00115 0.00093 2.06733 R5 2.92419 0.00084 -0.00007 0.00328 0.00321 2.92740 R6 2.06572 0.00048 -0.00003 0.00125 0.00123 2.06695 R7 2.85797 -0.00049 -0.00015 -0.00169 -0.00184 2.85613 R8 2.94192 0.00045 -0.00002 0.00166 0.00164 2.94356 R9 2.92425 0.00083 -0.00007 0.00325 0.00318 2.92743 R10 2.06572 0.00048 -0.00002 0.00125 0.00123 2.06695 R11 2.85796 -0.00049 -0.00015 -0.00168 -0.00183 2.85613 R12 2.07347 0.00014 -0.00008 0.00033 0.00025 2.07372 R13 2.06641 0.00042 -0.00022 0.00115 0.00093 2.06733 R14 2.07112 0.00057 0.00008 0.00160 0.00167 2.07280 R15 2.93185 0.00063 0.00018 0.00271 0.00289 2.93474 R16 2.69767 -0.00073 -0.00116 -0.00206 -0.00322 2.69444 R17 2.07111 0.00057 0.00007 0.00160 0.00168 2.07279 R18 2.69758 -0.00072 -0.00116 -0.00202 -0.00318 2.69440 R19 2.05456 -0.00038 0.00010 -0.00093 -0.00083 2.05373 R20 2.52884 0.00035 0.00032 0.00049 0.00081 2.52965 R21 2.05456 -0.00038 0.00010 -0.00093 -0.00083 2.05372 R22 2.67203 -0.00005 -0.00111 -0.00042 -0.00153 2.67050 R23 2.67206 -0.00006 -0.00111 -0.00045 -0.00157 2.67049 R24 2.07538 0.00075 0.00053 0.00219 0.00272 2.07810 R25 2.06996 0.00071 0.00036 0.00207 0.00243 2.07239 A1 1.90860 0.00005 0.00009 -0.00004 0.00005 1.90865 A2 1.91156 0.00001 -0.00028 0.00045 0.00016 1.91172 A3 1.90489 0.00016 -0.00025 0.00209 0.00184 1.90673 A4 1.93522 -0.00003 -0.00008 -0.00095 -0.00103 1.93419 A5 1.93871 -0.00022 0.00009 -0.00196 -0.00187 1.93684 A6 1.86419 0.00004 0.00043 0.00050 0.00092 1.86511 A7 1.85044 0.00011 -0.00050 0.00114 0.00064 1.85108 A8 1.93875 0.00006 0.00000 -0.00019 -0.00019 1.93856 A9 1.88862 -0.00017 0.00018 -0.00059 -0.00041 1.88821 A10 1.91660 -0.00010 0.00014 -0.00035 -0.00021 1.91639 A11 1.90092 0.00010 -0.00009 0.00045 0.00036 1.90127 A12 1.96458 0.00001 0.00023 -0.00037 -0.00013 1.96445 A13 1.85038 0.00011 -0.00049 0.00116 0.00066 1.85104 A14 1.93878 0.00006 -0.00001 -0.00021 -0.00022 1.93856 A15 1.88854 -0.00017 0.00018 -0.00056 -0.00038 1.88816 A16 1.91656 -0.00010 0.00014 -0.00033 -0.00019 1.91637 A17 1.90106 0.00010 -0.00010 0.00040 0.00030 1.90136 A18 1.96459 0.00001 0.00023 -0.00036 -0.00013 1.96446 A19 1.90858 0.00005 0.00010 -0.00003 0.00007 1.90865 A20 1.93523 -0.00003 -0.00008 -0.00095 -0.00103 1.93420 A21 1.93869 -0.00022 0.00008 -0.00195 -0.00187 1.93682 A22 1.91159 0.00001 -0.00029 0.00045 0.00016 1.91176 A23 1.90487 0.00016 -0.00025 0.00207 0.00182 1.90669 A24 1.86421 0.00004 0.00043 0.00049 0.00092 1.86513 A25 1.90751 0.00001 -0.00052 0.00027 -0.00025 1.90726 A26 1.91254 -0.00016 0.00014 -0.00096 -0.00082 1.91171 A27 1.98568 0.00044 0.00002 0.00323 0.00326 1.98893 A28 1.95577 0.00007 -0.00054 -0.00083 -0.00137 1.95440 A29 1.87046 -0.00010 0.00110 -0.00094 0.00016 1.87063 A30 1.83173 -0.00026 -0.00017 -0.00080 -0.00098 1.83075 A31 1.91252 -0.00016 0.00014 -0.00097 -0.00083 1.91169 A32 1.90737 0.00001 -0.00051 0.00033 -0.00019 1.90717 A33 1.98590 0.00043 0.00001 0.00315 0.00318 1.98908 A34 1.95579 0.00007 -0.00054 -0.00083 -0.00136 1.95442 A35 1.83171 -0.00025 -0.00017 -0.00078 -0.00097 1.83074 A36 1.87041 -0.00010 0.00110 -0.00093 0.00017 1.87057 A37 2.11826 0.00021 0.00081 0.00180 0.00261 2.12087 A38 1.99697 0.00007 0.00013 0.00010 0.00023 1.99720 A39 2.16795 -0.00028 -0.00094 -0.00190 -0.00284 2.16511 A40 1.99698 0.00007 0.00013 0.00009 0.00023 1.99720 A41 2.11826 0.00021 0.00081 0.00180 0.00261 2.12087 A42 2.16795 -0.00028 -0.00094 -0.00189 -0.00284 2.16511 A43 1.89161 0.00062 0.00014 0.00438 0.00449 1.89610 A44 1.89155 0.00062 0.00014 0.00440 0.00451 1.89606 A45 1.88509 -0.00062 0.00031 -0.00112 -0.00084 1.88424 A46 1.92941 0.00011 0.00039 0.00010 0.00049 1.92990 A47 1.89798 0.00027 0.00065 0.00132 0.00197 1.89995 A48 1.92947 0.00011 0.00040 0.00006 0.00047 1.92994 A49 1.89790 0.00027 0.00066 0.00133 0.00199 1.89988 A50 1.92310 -0.00013 -0.00231 -0.00164 -0.00395 1.91915 D1 -1.08118 -0.00010 -0.00006 -0.00047 -0.00053 -1.08171 D2 3.12066 -0.00008 0.00007 -0.00064 -0.00056 3.12010 D3 0.95583 -0.00001 -0.00034 0.00035 0.00001 0.95584 D4 1.04276 -0.00010 -0.00029 -0.00138 -0.00167 1.04109 D5 -1.03858 -0.00008 -0.00015 -0.00155 -0.00170 -1.04028 D6 3.07977 -0.00001 -0.00057 -0.00056 -0.00113 3.07864 D7 3.07796 0.00004 -0.00007 0.00066 0.00059 3.07855 D8 0.99662 0.00006 0.00006 0.00049 0.00055 0.99717 D9 -1.16822 0.00012 -0.00035 0.00148 0.00113 -1.16709 D10 0.00024 0.00000 0.00000 -0.00008 -0.00009 0.00015 D11 2.10988 0.00002 -0.00035 -0.00014 -0.00050 2.10939 D12 -2.10324 -0.00009 0.00019 -0.00141 -0.00122 -2.10445 D13 -2.10937 -0.00002 0.00034 -0.00001 0.00033 -2.10904 D14 0.00027 0.00000 0.00000 -0.00007 -0.00008 0.00020 D15 2.07034 -0.00011 0.00054 -0.00133 -0.00080 2.06954 D16 2.10376 0.00009 -0.00020 0.00125 0.00105 2.10481 D17 -2.06978 0.00011 -0.00054 0.00118 0.00064 -2.06914 D18 0.00029 0.00000 0.00000 -0.00008 -0.00008 0.00021 D19 -1.06591 -0.00003 0.00104 0.00145 0.00249 -1.06342 D20 1.08343 -0.00004 0.00011 -0.00003 0.00008 1.08351 D21 3.12756 -0.00020 0.00000 0.00034 0.00033 3.12789 D22 1.02993 0.00005 0.00082 0.00171 0.00252 1.03245 D23 -3.10391 0.00004 -0.00012 0.00023 0.00011 -3.10380 D24 -1.05978 -0.00012 -0.00023 0.00059 0.00036 -1.05942 D25 -3.09463 0.00006 0.00114 0.00132 0.00246 -3.09217 D26 -0.94529 0.00005 0.00020 -0.00016 0.00005 -0.94524 D27 1.09885 -0.00010 0.00009 0.00021 0.00029 1.09914 D28 -1.00926 -0.00001 0.00035 -0.00043 -0.00009 -1.00935 D29 2.13108 -0.00002 0.00039 0.00088 0.00127 2.13235 D30 0.99484 0.00008 -0.00020 0.00083 0.00064 0.99548 D31 -2.14800 0.00007 -0.00015 0.00215 0.00200 -2.14600 D32 3.12466 0.00003 0.00007 0.00047 0.00053 3.12520 D33 -0.01818 0.00002 0.00011 0.00178 0.00189 -0.01628 D34 1.08092 0.00010 0.00007 0.00057 0.00064 1.08156 D35 -1.04303 0.00010 0.00029 0.00147 0.00176 -1.04127 D36 -3.07826 -0.00004 0.00008 -0.00055 -0.00047 -3.07874 D37 -3.12099 0.00008 -0.00007 0.00076 0.00069 -3.12030 D38 1.03824 0.00008 0.00016 0.00166 0.00182 1.04006 D39 -0.99699 -0.00006 -0.00006 -0.00036 -0.00042 -0.99741 D40 -0.95618 0.00001 0.00035 -0.00022 0.00013 -0.95605 D41 -3.08014 0.00001 0.00057 0.00069 0.00126 -3.07888 D42 1.16782 -0.00012 0.00035 -0.00133 -0.00098 1.16684 D43 -1.08391 0.00004 -0.00008 0.00018 0.00009 -1.08382 D44 1.06535 0.00003 -0.00101 -0.00126 -0.00227 1.06308 D45 -3.12816 0.00019 0.00004 -0.00015 -0.00011 -3.12827 D46 3.10346 -0.00004 0.00014 -0.00007 0.00007 3.10353 D47 -1.03047 -0.00005 -0.00078 -0.00151 -0.00229 -1.03276 D48 1.05921 0.00012 0.00026 -0.00040 -0.00014 1.05908 D49 0.94475 -0.00005 -0.00018 0.00033 0.00015 0.94490 D50 3.09401 -0.00007 -0.00110 -0.00111 -0.00221 3.09180 D51 -1.09949 0.00010 -0.00006 0.00000 -0.00005 -1.09955 D52 -2.13095 0.00002 -0.00041 -0.00096 -0.00137 -2.13232 D53 1.00927 0.00001 -0.00034 0.00038 0.00004 1.00931 D54 2.14817 -0.00007 0.00013 -0.00224 -0.00211 2.14607 D55 -0.99479 -0.00008 0.00020 -0.00090 -0.00070 -0.99549 D56 0.01829 -0.00002 -0.00014 -0.00186 -0.00199 0.01630 D57 -3.12467 -0.00003 -0.00007 -0.00052 -0.00059 -3.12526 D58 0.00036 0.00000 -0.00002 -0.00011 -0.00013 0.00024 D59 -2.12001 0.00005 0.00091 0.00069 0.00160 -2.11841 D60 2.13922 0.00028 -0.00003 0.00266 0.00263 2.14185 D61 2.12092 -0.00005 -0.00095 -0.00099 -0.00193 2.11899 D62 0.00055 0.00000 -0.00002 -0.00018 -0.00021 0.00034 D63 -2.02341 0.00023 -0.00096 0.00179 0.00083 -2.02258 D64 -2.13824 -0.00028 -0.00001 -0.00297 -0.00298 -2.14122 D65 2.02457 -0.00023 0.00091 -0.00217 -0.00126 2.02331 D66 0.00062 0.00000 -0.00002 -0.00020 -0.00022 0.00039 D67 -1.85013 0.00005 -0.00038 -0.00733 -0.00772 -1.85784 D68 2.32249 -0.00017 -0.00050 -0.00904 -0.00955 2.31294 D69 0.24038 -0.00007 -0.00031 -0.00723 -0.00755 0.23283 D70 1.84922 -0.00004 0.00041 0.00762 0.00803 1.85725 D71 -0.24139 0.00007 0.00035 0.00756 0.00791 -0.23347 D72 -2.32348 0.00017 0.00053 0.00935 0.00989 -2.31359 D73 0.00006 0.00000 -0.00001 0.00001 0.00000 0.00006 D74 -3.14025 0.00001 -0.00005 -0.00135 -0.00140 3.14154 D75 3.14024 -0.00001 0.00006 0.00139 0.00146 -3.14149 D76 -0.00006 0.00000 0.00002 0.00003 0.00005 -0.00001 D77 -0.40277 0.00028 0.00045 0.01300 0.01345 -0.38932 D78 1.71024 0.00008 0.00136 0.01243 0.01379 1.72403 D79 -2.45957 0.00016 -0.00084 0.01132 0.01048 -2.44909 D80 0.40319 -0.00028 -0.00047 -0.01314 -0.01360 0.38959 D81 -1.70978 -0.00009 -0.00137 -0.01259 -0.01396 -1.72373 D82 2.46004 -0.00016 0.00082 -0.01146 -0.01064 2.44941 Item Value Threshold Converged? Maximum Force 0.000838 0.000450 NO RMS Force 0.000254 0.000300 YES Maximum Displacement 0.045475 0.001800 NO RMS Displacement 0.005763 0.001200 NO Predicted change in Energy=-3.085663D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.354651 -0.258213 -0.019686 2 6 0 -3.661424 0.258757 0.652169 3 6 0 -3.661740 -2.330101 0.654119 4 6 0 -2.354776 -1.814459 -0.018397 5 1 0 -2.289778 0.130992 -1.043661 6 1 0 -1.490117 0.133729 0.524157 7 1 0 -2.289767 -2.205375 -1.041711 8 1 0 -1.490413 -2.205626 0.526274 9 6 0 -4.828295 -0.259694 -0.224973 10 1 0 -4.729941 0.150171 -1.237632 11 6 0 -4.828371 -1.812691 -0.223976 12 1 0 -4.729715 -2.223891 -1.236059 13 1 0 -3.681050 -3.423146 0.689346 14 1 0 -3.680455 1.351857 0.685767 15 6 0 -3.765082 -1.703941 2.025821 16 1 0 -3.832897 -2.311793 2.924163 17 6 0 -3.764877 -0.365311 2.024815 18 1 0 -3.832516 0.243911 2.922242 19 8 0 -6.120123 0.107163 0.254200 20 8 0 -6.120406 -2.178798 0.255150 21 6 0 -6.735857 -1.035513 0.812959 22 1 0 -6.630376 -1.035047 1.907571 23 1 0 -7.797803 -1.035541 0.539217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.557660 0.000000 3 C 2.540712 2.588859 0.000000 4 C 1.556247 2.540711 1.557665 0.000000 5 H 1.097367 2.184852 3.289638 2.200039 0.000000 6 H 1.093985 2.178668 3.286837 2.199418 1.759977 7 H 2.200042 3.289774 2.184881 1.097366 2.336368 8 H 2.199408 3.286689 2.178646 1.093985 2.926340 9 C 2.482148 1.549115 2.533819 2.928867 2.695729 10 H 2.700403 2.173676 3.297200 3.314772 2.447935 11 C 2.928726 2.533830 1.549127 2.482124 3.300643 12 H 3.314270 3.296997 2.173620 2.700124 3.396437 13 H 3.504121 3.682143 1.093782 2.201766 4.191760 14 H 2.201759 1.093782 3.682142 3.504116 2.532867 15 C 2.874638 2.397884 1.511397 2.485961 3.868491 16 H 3.881836 3.434980 2.276561 3.330292 4.908365 17 C 2.485999 1.511397 2.397884 2.874566 3.440608 18 H 3.330338 2.276559 3.434979 3.881747 4.256898 19 O 3.793059 2.495308 3.484801 4.236128 4.044324 20 O 4.236165 3.485095 2.495417 3.793091 4.657870 21 C 4.526860 3.339630 3.339369 4.526785 4.957357 22 H 4.753906 3.473419 3.472911 4.753693 5.376822 23 H 5.526709 4.335619 4.335447 5.526679 5.848473 6 7 8 9 10 6 H 0.000000 7 H 2.926225 0.000000 8 H 2.339356 1.759984 0.000000 9 C 3.443749 3.301038 3.936048 0.000000 10 H 3.687903 3.397268 4.376721 1.096878 0.000000 11 C 3.936014 2.695812 3.443725 1.552997 2.211338 12 H 4.376269 2.447746 3.687713 2.211353 2.374063 13 H 4.180770 2.532823 2.511541 3.487058 4.193090 14 H 2.511480 4.191907 4.180599 2.178091 2.498986 15 C 3.287476 3.440602 2.770279 2.877906 3.875410 16 H 4.150811 4.256845 3.353859 3.888314 4.917976 17 C 2.770478 3.868509 3.287183 2.490694 3.441022 18 H 3.354070 4.908360 4.150462 3.339184 4.256607 19 O 4.637946 4.658202 5.182396 1.425837 2.039612 20 O 5.182637 4.044298 4.638002 2.362843 3.096108 21 C 5.382223 4.957428 5.382011 2.306077 3.103943 22 H 5.449967 5.376692 5.449538 2.897657 3.861178 23 H 6.415164 5.848615 6.415016 3.162895 3.738299 11 12 13 14 15 11 C 0.000000 12 H 1.096873 0.000000 13 H 2.178088 2.499019 0.000000 14 H 3.487077 4.192891 4.775004 0.000000 15 C 2.490782 3.441035 2.179195 3.337785 0.000000 16 H 3.339289 4.256696 2.500514 4.296043 1.086785 17 C 2.878019 3.875376 3.337793 2.179183 1.338631 18 H 3.888448 4.917975 4.296053 2.500497 2.145284 19 O 2.362862 3.096437 4.312947 2.772633 3.459040 20 O 1.425815 2.039549 2.772614 4.313271 2.984679 21 C 2.306023 3.104082 3.879165 3.879587 3.277703 22 H 2.897490 3.861124 3.985676 3.986496 2.944709 23 H 3.162902 3.738575 4.761391 4.761690 4.349665 16 17 18 19 20 16 H 0.000000 17 C 2.145285 0.000000 18 H 2.555705 1.086784 0.000000 19 O 4.267488 2.984208 3.517142 0.000000 20 O 3.517672 3.459619 4.268176 2.285961 0.000000 21 C 3.809627 3.277879 3.809906 1.413169 1.413164 22 H 3.238739 2.945061 3.239338 2.073316 2.073338 23 H 4.799715 4.349793 4.799927 2.049784 2.049729 21 22 23 21 C 0.000000 22 H 1.099683 0.000000 23 H 1.096660 1.798688 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 -2.033362 -0.777822 -0.573575 2 6 0 -0.731102 -1.294453 0.107243 3 6 0 -0.730853 1.294406 0.108012 4 6 0 -2.033278 0.778425 -0.572996 5 1 0 -2.091375 -1.167496 -1.597783 6 1 0 -2.901507 -1.169537 -0.035349 7 1 0 -2.091449 1.168871 -1.596901 8 1 0 -2.901274 1.169820 -0.034298 9 6 0 0.441600 -0.776374 -0.762310 10 1 0 0.350031 -1.186705 -1.775417 11 6 0 0.441637 0.776623 -0.762023 12 1 0 0.349745 1.187358 -1.774931 13 1 0 -0.711802 2.387467 0.142868 14 1 0 -0.712273 -2.387537 0.141467 15 6 0 -0.636676 0.668875 1.480660 16 1 0 -0.574885 1.277139 2.379158 17 6 0 -0.636847 -0.669756 1.480265 18 1 0 -0.575199 -1.278566 2.378402 19 8 0 1.730201 -1.142982 -0.274339 20 8 0 1.730430 1.142979 -0.274431 21 6 0 2.342160 -0.000036 0.288004 22 1 0 2.229359 -0.000004 1.381887 23 1 0 3.405913 -0.000107 0.021372 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0401081 1.1612078 1.0588893 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.8121433588 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= 189 RedAO= T EigKep= 9.02D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Exercise 2\jht_endo_pdt_DFT_ex2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000062 0.000676 -0.000007 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=164758057. 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) = -500.585700973 A.U. after 10 cycles NFock= 10 Conv=0.53D-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 -0.000250815 -0.000135636 -0.000058839 2 6 0.000095011 0.000002458 0.000341756 3 6 0.000091585 -0.000003783 0.000339225 4 6 -0.000249522 0.000135671 -0.000055949 5 1 0.000038585 0.000046651 -0.000024152 6 1 0.000018177 0.000070209 0.000044744 7 1 0.000037418 -0.000047106 -0.000024044 8 1 0.000018909 -0.000070614 0.000043645 9 6 -0.000253464 0.000267660 -0.000239960 10 1 -0.000013138 0.000035243 -0.000066378 11 6 -0.000243719 -0.000266831 -0.000244779 12 1 -0.000015011 -0.000032691 -0.000068580 13 1 0.000005373 -0.000090364 -0.000028539 14 1 0.000004282 0.000090567 -0.000029591 15 6 -0.000130085 -0.000142461 -0.000073865 16 1 0.000002983 0.000024565 -0.000076128 17 6 -0.000129701 0.000142237 -0.000073583 18 1 0.000002592 -0.000024758 -0.000076081 19 8 0.000523704 0.000191951 0.000153996 20 8 0.000524917 -0.000193500 0.000165127 21 6 -0.000248935 -0.000001446 0.000263547 22 1 0.000110712 -0.000000203 0.000057403 23 1 0.000060142 0.000002182 -0.000268977 ------------------------------------------------------------------- Cartesian Forces: Max 0.000524917 RMS 0.000163774 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000386811 RMS 0.000087986 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= -3.06D-05 DEPred=-3.09D-05 R= 9.91D-01 TightC=F SS= 1.41D+00 RLast= 4.18D-02 DXNew= 8.4853D-01 1.2546D-01 Trust test= 9.91D-01 RLast= 4.18D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00366 0.00626 0.01047 0.01164 0.01620 Eigenvalues --- 0.01839 0.01966 0.03037 0.03159 0.03711 Eigenvalues --- 0.04257 0.04479 0.04608 0.04833 0.04886 Eigenvalues --- 0.04944 0.05005 0.05548 0.06534 0.06855 Eigenvalues --- 0.07468 0.07565 0.07737 0.07813 0.08225 Eigenvalues --- 0.08376 0.08839 0.09666 0.10131 0.10209 Eigenvalues --- 0.11744 0.12147 0.12400 0.15079 0.16000 Eigenvalues --- 0.16865 0.18519 0.21738 0.23580 0.24234 Eigenvalues --- 0.25350 0.25539 0.27286 0.28067 0.28763 Eigenvalues --- 0.29825 0.32489 0.32905 0.33020 0.33088 Eigenvalues --- 0.33193 0.33195 0.33348 0.33380 0.33759 Eigenvalues --- 0.33929 0.34898 0.35905 0.36215 0.36245 Eigenvalues --- 0.37218 0.39068 0.51350 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-2.98570716D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.98548 0.03390 -0.01938 Iteration 1 RMS(Cart)= 0.00126049 RMS(Int)= 0.00000217 Iteration 2 RMS(Cart)= 0.00000258 RMS(Int)= 0.00000081 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000081 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94355 -0.00011 -0.00003 -0.00026 -0.00029 2.94326 R2 2.94088 0.00007 0.00011 -0.00034 -0.00023 2.94065 R3 2.07372 0.00004 -0.00003 0.00015 0.00012 2.07384 R4 2.06733 0.00006 -0.00007 0.00032 0.00024 2.06758 R5 2.92740 -0.00010 -0.00006 0.00026 0.00020 2.92760 R6 2.06695 0.00009 -0.00002 0.00035 0.00032 2.06727 R7 2.85613 -0.00012 -0.00001 -0.00064 -0.00065 2.85548 R8 2.94356 -0.00012 -0.00003 -0.00026 -0.00029 2.94327 R9 2.92743 -0.00010 -0.00006 0.00025 0.00019 2.92761 R10 2.06695 0.00009 -0.00002 0.00035 0.00032 2.06727 R11 2.85613 -0.00012 -0.00001 -0.00064 -0.00065 2.85548 R12 2.07372 0.00004 -0.00003 0.00015 0.00012 2.07384 R13 2.06733 0.00006 -0.00007 0.00032 0.00024 2.06758 R14 2.07280 0.00007 0.00000 0.00036 0.00036 2.07316 R15 2.93474 0.00025 0.00001 0.00177 0.00178 2.93652 R16 2.69444 -0.00039 -0.00026 -0.00113 -0.00139 2.69305 R17 2.07279 0.00007 0.00000 0.00037 0.00036 2.07315 R18 2.69440 -0.00038 -0.00026 -0.00111 -0.00137 2.69303 R19 2.05373 -0.00008 0.00004 -0.00030 -0.00026 2.05347 R20 2.52965 0.00013 0.00007 0.00019 0.00026 2.52991 R21 2.05372 -0.00008 0.00004 -0.00030 -0.00026 2.05346 R22 2.67050 0.00021 -0.00027 0.00042 0.00015 2.67065 R23 2.67049 0.00021 -0.00027 0.00042 0.00015 2.67064 R24 2.07810 0.00007 0.00010 0.00041 0.00051 2.07861 R25 2.07239 0.00001 0.00006 0.00024 0.00030 2.07269 A1 1.90865 0.00003 0.00002 0.00021 0.00023 1.90889 A2 1.91172 0.00000 -0.00008 0.00024 0.00016 1.91188 A3 1.90673 -0.00006 -0.00009 -0.00031 -0.00040 1.90633 A4 1.93419 0.00003 -0.00001 0.00021 0.00020 1.93440 A5 1.93684 0.00000 0.00005 -0.00011 -0.00006 1.93678 A6 1.86511 -0.00001 0.00010 -0.00026 -0.00016 1.86495 A7 1.85108 -0.00005 -0.00014 -0.00007 -0.00021 1.85087 A8 1.93856 0.00003 0.00000 -0.00001 -0.00001 1.93855 A9 1.88821 0.00005 0.00005 0.00070 0.00075 1.88896 A10 1.91639 0.00001 0.00004 -0.00011 -0.00007 1.91632 A11 1.90127 -0.00006 -0.00003 -0.00081 -0.00084 1.90043 A12 1.96445 0.00001 0.00006 0.00027 0.00034 1.96479 A13 1.85104 -0.00005 -0.00014 -0.00005 -0.00019 1.85084 A14 1.93856 0.00003 0.00000 -0.00002 -0.00002 1.93854 A15 1.88816 0.00005 0.00005 0.00071 0.00076 1.88892 A16 1.91637 0.00002 0.00004 -0.00009 -0.00005 1.91632 A17 1.90136 -0.00006 -0.00003 -0.00084 -0.00087 1.90049 A18 1.96446 0.00001 0.00006 0.00027 0.00033 1.96479 A19 1.90865 0.00003 0.00002 0.00021 0.00024 1.90889 A20 1.93420 0.00003 -0.00001 0.00021 0.00020 1.93440 A21 1.93682 0.00000 0.00005 -0.00010 -0.00005 1.93677 A22 1.91176 0.00000 -0.00008 0.00023 0.00015 1.91191 A23 1.90669 -0.00006 -0.00009 -0.00030 -0.00039 1.90631 A24 1.86513 -0.00001 0.00010 -0.00027 -0.00016 1.86496 A25 1.90726 0.00009 -0.00013 0.00090 0.00077 1.90803 A26 1.91171 0.00000 0.00005 -0.00023 -0.00019 1.91152 A27 1.98893 -0.00023 -0.00004 -0.00202 -0.00206 1.98688 A28 1.95440 -0.00002 -0.00012 0.00062 0.00049 1.95489 A29 1.87063 0.00007 0.00029 0.00064 0.00093 1.87156 A30 1.83075 0.00008 -0.00003 0.00006 0.00003 1.83078 A31 1.91169 0.00000 0.00005 -0.00023 -0.00018 1.91151 A32 1.90717 0.00009 -0.00013 0.00094 0.00081 1.90798 A33 1.98908 -0.00024 -0.00004 -0.00207 -0.00211 1.98697 A34 1.95442 -0.00002 -0.00012 0.00061 0.00049 1.95491 A35 1.83074 0.00008 -0.00003 0.00006 0.00003 1.83077 A36 1.87057 0.00008 0.00029 0.00066 0.00095 1.87152 A37 2.12087 -0.00004 0.00018 0.00003 0.00021 2.12108 A38 1.99720 0.00003 0.00003 0.00019 0.00022 1.99743 A39 2.16511 0.00001 -0.00021 -0.00023 -0.00043 2.16468 A40 1.99720 0.00003 0.00003 0.00019 0.00023 1.99743 A41 2.12087 -0.00004 0.00017 0.00003 0.00021 2.12108 A42 2.16511 0.00001 -0.00021 -0.00023 -0.00043 2.16468 A43 1.89610 -0.00012 -0.00003 0.00092 0.00089 1.89699 A44 1.89606 -0.00012 -0.00003 0.00094 0.00091 1.89697 A45 1.88424 0.00009 0.00009 0.00053 0.00062 1.88486 A46 1.92990 -0.00005 0.00010 -0.00013 -0.00004 1.92986 A47 1.89995 -0.00009 0.00014 -0.00088 -0.00073 1.89922 A48 1.92994 -0.00005 0.00010 -0.00014 -0.00004 1.92990 A49 1.89988 -0.00009 0.00014 -0.00085 -0.00070 1.89918 A50 1.91915 0.00019 -0.00055 0.00142 0.00087 1.92001 D1 -1.08171 -0.00002 -0.00001 -0.00017 -0.00018 -1.08189 D2 3.12010 -0.00002 0.00003 0.00001 0.00003 3.12013 D3 0.95584 -0.00009 -0.00009 -0.00081 -0.00090 0.95494 D4 1.04109 0.00004 -0.00005 0.00038 0.00032 1.04141 D5 -1.04028 0.00004 -0.00002 0.00055 0.00054 -1.03974 D6 3.07864 -0.00003 -0.00013 -0.00026 -0.00040 3.07825 D7 3.07855 0.00000 -0.00003 0.00002 0.00000 3.07854 D8 0.99717 0.00000 0.00001 0.00020 0.00021 0.99738 D9 -1.16709 -0.00008 -0.00011 -0.00062 -0.00072 -1.16781 D10 0.00015 0.00000 0.00000 -0.00005 -0.00005 0.00010 D11 2.10939 0.00004 -0.00009 0.00050 0.00042 2.10981 D12 -2.10445 0.00005 0.00007 0.00024 0.00031 -2.10414 D13 -2.10904 -0.00004 0.00009 -0.00062 -0.00054 -2.10958 D14 0.00020 0.00000 0.00000 -0.00007 -0.00007 0.00013 D15 2.06954 0.00001 0.00015 -0.00033 -0.00017 2.06937 D16 2.10481 -0.00005 -0.00007 -0.00036 -0.00043 2.10438 D17 -2.06914 -0.00001 -0.00015 0.00019 0.00004 -2.06910 D18 0.00021 0.00000 0.00000 -0.00007 -0.00007 0.00014 D19 -1.06342 -0.00004 0.00024 -0.00124 -0.00101 -1.06443 D20 1.08351 -0.00001 0.00003 -0.00004 -0.00002 1.08350 D21 3.12789 -0.00005 -0.00001 -0.00139 -0.00139 3.12650 D22 1.03245 -0.00003 0.00018 -0.00136 -0.00118 1.03127 D23 -3.10380 0.00000 -0.00003 -0.00016 -0.00019 -3.10399 D24 -1.05942 -0.00004 -0.00006 -0.00150 -0.00156 -1.06099 D25 -3.09217 -0.00004 0.00026 -0.00162 -0.00136 -3.09353 D26 -0.94524 -0.00001 0.00005 -0.00042 -0.00037 -0.94561 D27 1.09914 -0.00005 0.00002 -0.00176 -0.00174 1.09739 D28 -1.00935 0.00010 0.00009 0.00094 0.00103 -1.00832 D29 2.13235 0.00006 0.00008 0.00090 0.00099 2.13334 D30 0.99548 0.00003 -0.00006 0.00080 0.00074 0.99622 D31 -2.14600 0.00000 -0.00007 0.00077 0.00070 -2.14531 D32 3.12520 0.00001 0.00001 0.00028 0.00029 3.12549 D33 -0.01628 -0.00002 0.00000 0.00024 0.00025 -0.01604 D34 1.08156 0.00002 0.00001 0.00022 0.00023 1.08179 D35 -1.04127 -0.00004 0.00005 -0.00032 -0.00027 -1.04154 D36 -3.07874 0.00000 0.00003 0.00004 0.00007 -3.07867 D37 -3.12030 0.00002 -0.00003 0.00007 0.00004 -3.12026 D38 1.04006 -0.00004 0.00002 -0.00047 -0.00046 1.03960 D39 -0.99741 0.00000 -0.00001 -0.00011 -0.00012 -0.99753 D40 -0.95605 0.00009 0.00009 0.00088 0.00097 -0.95508 D41 -3.07888 0.00003 0.00013 0.00034 0.00047 -3.07841 D42 1.16684 0.00008 0.00011 0.00070 0.00081 1.16765 D43 -1.08382 0.00001 -0.00002 0.00015 0.00013 -1.08369 D44 1.06308 0.00004 -0.00023 0.00137 0.00114 1.06422 D45 -3.12827 0.00005 0.00001 0.00153 0.00154 -3.12673 D46 3.10353 0.00000 0.00004 0.00026 0.00029 3.10382 D47 -1.03276 0.00003 -0.00017 0.00148 0.00131 -1.03146 D48 1.05908 0.00004 0.00007 0.00163 0.00170 1.06078 D49 0.94490 0.00001 -0.00005 0.00054 0.00049 0.94539 D50 3.09180 0.00004 -0.00026 0.00176 0.00150 3.09330 D51 -1.09955 0.00005 -0.00002 0.00191 0.00190 -1.09765 D52 -2.13232 -0.00006 -0.00009 -0.00092 -0.00100 -2.13332 D53 1.00931 -0.00010 -0.00009 -0.00092 -0.00101 1.00830 D54 2.14607 0.00000 0.00007 -0.00079 -0.00073 2.14534 D55 -0.99549 -0.00003 0.00006 -0.00079 -0.00073 -0.99622 D56 0.01630 0.00002 -0.00001 -0.00026 -0.00027 0.01603 D57 -3.12526 -0.00002 -0.00001 -0.00026 -0.00027 -3.12552 D58 0.00024 0.00000 0.00000 -0.00008 -0.00009 0.00015 D59 -2.11841 -0.00010 0.00022 -0.00152 -0.00131 -2.11972 D60 2.14185 -0.00023 -0.00005 -0.00264 -0.00268 2.13917 D61 2.11899 0.00010 -0.00022 0.00131 0.00109 2.12008 D62 0.00034 0.00000 0.00000 -0.00013 -0.00013 0.00021 D63 -2.02258 -0.00013 -0.00026 -0.00125 -0.00151 -2.02409 D64 -2.14122 0.00023 0.00004 0.00241 0.00245 -2.13877 D65 2.02331 0.00013 0.00026 0.00097 0.00123 2.02454 D66 0.00039 0.00000 0.00000 -0.00014 -0.00015 0.00025 D67 -1.85784 0.00004 0.00001 -0.00179 -0.00178 -1.85962 D68 2.31294 0.00002 0.00001 -0.00212 -0.00211 2.31083 D69 0.23283 -0.00004 0.00003 -0.00317 -0.00314 0.22968 D70 1.85725 -0.00004 -0.00001 0.00201 0.00200 1.85924 D71 -0.23347 0.00004 -0.00002 0.00340 0.00338 -0.23009 D72 -2.31359 -0.00001 0.00000 0.00236 0.00236 -2.31124 D73 0.00006 0.00000 0.00000 -0.00003 -0.00003 0.00003 D74 3.14154 0.00004 0.00001 0.00001 0.00001 3.14155 D75 -3.14149 -0.00004 0.00000 -0.00003 -0.00003 -3.14153 D76 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D77 -0.38932 0.00005 -0.00008 0.00549 0.00541 -0.38390 D78 1.72403 0.00001 0.00016 0.00557 0.00573 1.72976 D79 -2.44909 0.00015 -0.00037 0.00668 0.00631 -2.44278 D80 0.38959 -0.00005 0.00007 -0.00559 -0.00551 0.38408 D81 -1.72373 -0.00001 -0.00016 -0.00568 -0.00583 -1.72957 D82 2.44941 -0.00016 0.00037 -0.00680 -0.00643 2.44298 Item Value Threshold Converged? Maximum Force 0.000387 0.000450 YES RMS Force 0.000088 0.000300 YES Maximum Displacement 0.006010 0.001800 NO RMS Displacement 0.001261 0.001200 NO Predicted change in Energy=-5.021235D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.354650 -0.258256 -0.020038 2 6 0 -3.661009 0.258979 0.652068 3 6 0 -3.661273 -2.330354 0.653996 4 6 0 -2.354767 -1.814381 -0.018804 5 1 0 -2.289561 0.131218 -1.043967 6 1 0 -1.490054 0.133658 0.523987 7 1 0 -2.289605 -2.205493 -1.042102 8 1 0 -1.490303 -2.205555 0.525963 9 6 0 -4.828076 -0.259254 -0.225125 10 1 0 -4.730953 0.151150 -1.237890 11 6 0 -4.828164 -1.813192 -0.224077 12 1 0 -4.730877 -2.224991 -1.236256 13 1 0 -3.680302 -3.423578 0.689106 14 1 0 -3.679816 1.352258 0.685561 15 6 0 -3.765977 -1.704041 2.025146 16 1 0 -3.834677 -2.311434 2.923565 17 6 0 -3.765819 -0.365271 2.024151 18 1 0 -3.834378 0.243472 2.921666 19 8 0 -6.117986 0.107481 0.257113 20 8 0 -6.118227 -2.179120 0.258331 21 6 0 -6.735036 -1.035462 0.814072 22 1 0 -6.632863 -1.034869 1.909271 23 1 0 -7.796058 -1.035525 0.536139 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.557509 0.000000 3 C 2.540704 2.589333 0.000000 4 C 1.556126 2.540701 1.557513 0.000000 5 H 1.097431 2.184886 3.289986 2.200129 0.000000 6 H 1.094114 2.178337 3.286708 2.199365 1.760028 7 H 2.200131 3.290073 2.184905 1.097430 2.336712 8 H 2.199361 3.286608 2.178320 1.094114 2.926432 9 C 2.481915 1.549220 2.534509 2.928865 2.695743 10 H 2.701405 2.174477 3.298682 3.315983 2.449162 11 C 2.928776 2.534516 1.549226 2.481901 3.301129 12 H 3.315673 3.298559 2.174444 2.701238 3.398340 13 H 3.504213 3.682794 1.093954 2.201748 4.192169 14 H 2.201747 1.093953 3.682793 3.504210 2.532787 15 C 2.874877 2.397876 1.511054 2.486246 3.868777 16 H 3.882116 3.434659 2.276263 3.330876 4.908691 17 C 2.486275 1.511054 2.397875 2.874831 3.440812 18 H 3.330908 2.276262 3.434657 3.882058 4.257382 19 O 3.791210 2.493126 3.483675 4.234561 4.043539 20 O 4.234587 3.483860 2.493199 3.791236 4.657502 21 C 4.526321 3.339381 3.339219 4.526274 4.957388 22 H 4.756940 3.476568 3.476254 4.756808 5.380116 23 H 5.524709 4.334491 4.334388 5.524693 5.846327 6 7 8 9 10 6 H 0.000000 7 H 2.926353 0.000000 8 H 2.339214 1.760032 0.000000 9 C 3.443536 3.301383 3.936108 0.000000 10 H 3.688894 3.398863 4.378018 1.097067 0.000000 11 C 3.936089 2.695801 3.443519 1.553938 2.212669 12 H 4.377740 2.449058 3.688782 2.212680 2.376141 13 H 4.180715 2.532755 2.511233 3.488001 4.194742 14 H 2.511204 4.192266 4.180606 2.178262 2.499442 15 C 3.287923 3.440805 2.770876 2.877358 3.875605 16 H 4.151350 4.257345 3.354966 3.887484 4.917859 17 C 2.771015 3.868789 3.287732 2.489754 3.440797 18 H 3.355112 4.908687 4.151121 3.338033 4.256086 19 O 4.635694 4.657715 5.180527 1.425102 2.039804 20 O 5.180685 4.043534 4.635731 2.363071 3.097316 21 C 5.381526 4.957440 5.381389 2.306280 3.104021 22 H 5.452793 5.380043 5.452520 2.900773 3.863745 23 H 6.413487 5.846426 6.413394 3.160860 3.735003 11 12 13 14 15 11 C 0.000000 12 H 1.097064 0.000000 13 H 2.178264 2.499468 0.000000 14 H 3.488010 4.194618 4.775837 0.000000 15 C 2.489811 3.440809 2.179255 3.338094 0.000000 16 H 3.338100 4.256144 2.500701 4.295961 1.086647 17 C 2.877426 3.875584 3.338099 2.179249 1.338770 18 H 3.887567 4.917859 4.295966 2.500692 2.145049 19 O 2.363085 3.097523 4.312459 2.770868 3.455359 20 O 1.425091 2.039763 2.770870 4.312656 2.980003 21 C 2.306248 3.104107 3.879448 3.879703 3.275517 22 H 2.900673 3.863714 3.989030 3.989528 2.946228 23 H 3.160869 3.735178 4.760846 4.761017 4.348059 16 17 18 19 20 16 H 0.000000 17 C 2.145049 0.000000 18 H 2.554907 1.086647 0.000000 19 O 4.263170 2.979700 3.511866 0.000000 20 O 3.512204 3.455719 4.263599 2.286602 0.000000 21 C 3.806592 3.275622 3.806763 1.413250 1.413243 22 H 3.238558 2.946439 3.238922 2.073570 2.073588 23 H 4.797946 4.348132 4.798071 2.049450 2.049416 21 22 23 21 C 0.000000 22 H 1.099955 0.000000 23 H 1.096820 1.799587 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 -2.033629 -0.777878 -0.571893 2 6 0 -0.730979 -1.294681 0.107703 3 6 0 -0.730825 1.294652 0.108178 4 6 0 -2.033579 0.778248 -0.571531 5 1 0 -2.093051 -1.167929 -1.595946 6 1 0 -2.901198 -1.169523 -0.032426 7 1 0 -2.093108 1.168782 -1.595392 8 1 0 -2.901051 1.169691 -0.031762 9 6 0 0.440891 -0.776891 -0.763328 10 1 0 0.349374 -1.187867 -1.776383 11 6 0 0.440913 0.777047 -0.763152 12 1 0 0.349197 1.188273 -1.776083 13 1 0 -0.712033 2.387897 0.142779 14 1 0 -0.712315 -2.387940 0.141912 15 6 0 -0.633665 0.669113 1.480237 16 1 0 -0.569947 1.277013 2.378680 17 6 0 -0.633766 -0.669657 1.479992 18 1 0 -0.570137 -1.277894 2.378213 19 8 0 1.728135 -1.143302 -0.273774 20 8 0 1.728280 1.143300 -0.273838 21 6 0 2.342058 -0.000021 0.285940 22 1 0 2.233843 -0.000004 1.380559 23 1 0 3.404597 -0.000069 0.013866 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0400946 1.1622044 1.0594411 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.9024130462 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= 189 RedAO= T EigKep= 9.00D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Exercise 2\jht_endo_pdt_DFT_ex2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000046 -0.000434 -0.000010 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=164758057. 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) = -500.585707260 A.U. after 8 cycles NFock= 8 Conv=0.48D-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 -0.000059555 -0.000033627 0.000039611 2 6 0.000077325 0.000025865 -0.000000418 3 6 0.000076938 -0.000026911 -0.000001822 4 6 -0.000059085 0.000033219 0.000041387 5 1 0.000010419 0.000025422 0.000014218 6 1 -0.000007114 0.000023030 -0.000016009 7 1 0.000009746 -0.000025660 0.000014051 8 1 -0.000006470 -0.000023049 -0.000016958 9 6 0.000022309 -0.000052108 -0.000166160 10 1 -0.000001704 -0.000041923 0.000022735 11 6 0.000026205 0.000053066 -0.000168774 12 1 -0.000002466 0.000043614 0.000021300 13 1 -0.000004474 0.000022618 -0.000016918 14 1 -0.000004530 -0.000022522 -0.000017285 15 6 -0.000024948 0.000095779 0.000004217 16 1 -0.000011762 -0.000044470 -0.000011685 17 6 -0.000022716 -0.000095716 0.000004699 18 1 -0.000012146 0.000044484 -0.000011669 19 8 0.000126736 0.000130248 0.000143111 20 8 0.000128372 -0.000132221 0.000150280 21 6 -0.000417026 0.000000602 0.000186008 22 1 0.000073784 -0.000000803 -0.000135477 23 1 0.000082163 0.000001062 -0.000078444 ------------------------------------------------------------------- Cartesian Forces: Max 0.000417026 RMS 0.000083218 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000133673 RMS 0.000032572 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= -6.29D-06 DEPred=-5.02D-06 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 1.83D-02 DXNew= 8.4853D-01 5.4760D-02 Trust test= 1.25D+00 RLast= 1.83D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00365 0.00626 0.00724 0.01164 0.01621 Eigenvalues --- 0.01839 0.01963 0.02959 0.03160 0.03710 Eigenvalues --- 0.04255 0.04476 0.04616 0.04852 0.04891 Eigenvalues --- 0.04943 0.05016 0.05472 0.06535 0.06675 Eigenvalues --- 0.07456 0.07566 0.07740 0.07888 0.08383 Eigenvalues --- 0.08480 0.08779 0.09214 0.10140 0.10354 Eigenvalues --- 0.11746 0.12151 0.12553 0.15304 0.16000 Eigenvalues --- 0.16852 0.18523 0.21826 0.23898 0.24231 Eigenvalues --- 0.25539 0.25939 0.27249 0.28069 0.28838 Eigenvalues --- 0.29996 0.32697 0.32905 0.33020 0.33084 Eigenvalues --- 0.33194 0.33200 0.33362 0.33380 0.33873 Eigenvalues --- 0.34485 0.35559 0.35917 0.36215 0.37131 Eigenvalues --- 0.39078 0.39430 0.52162 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-5.39042206D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.39542 -0.35540 -0.06338 0.02336 Iteration 1 RMS(Cart)= 0.00121485 RMS(Int)= 0.00000255 Iteration 2 RMS(Cart)= 0.00000263 RMS(Int)= 0.00000165 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000165 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94326 -0.00006 -0.00004 -0.00031 -0.00036 2.94291 R2 2.94065 0.00001 -0.00025 0.00005 -0.00019 2.94046 R3 2.07384 0.00000 0.00008 -0.00005 0.00003 2.07388 R4 2.06758 -0.00001 0.00020 -0.00012 0.00008 2.06765 R5 2.92760 -0.00001 0.00023 -0.00003 0.00020 2.92780 R6 2.06727 -0.00002 0.00019 -0.00012 0.00006 2.06733 R7 2.85548 0.00000 -0.00028 0.00009 -0.00020 2.85528 R8 2.94327 -0.00007 -0.00004 -0.00032 -0.00036 2.94292 R9 2.92761 -0.00001 0.00022 -0.00003 0.00019 2.92780 R10 2.06727 -0.00002 0.00019 -0.00012 0.00006 2.06733 R11 2.85548 0.00000 -0.00028 0.00009 -0.00020 2.85528 R12 2.07384 0.00000 0.00008 -0.00005 0.00003 2.07388 R13 2.06758 -0.00001 0.00020 -0.00012 0.00008 2.06765 R14 2.07316 -0.00004 0.00018 -0.00016 0.00003 2.07318 R15 2.93652 -0.00006 0.00076 -0.00056 0.00020 2.93672 R16 2.69305 0.00006 -0.00031 0.00003 -0.00028 2.69277 R17 2.07315 -0.00004 0.00019 -0.00016 0.00003 2.07318 R18 2.69303 0.00006 -0.00030 0.00004 -0.00026 2.69277 R19 2.05347 0.00002 -0.00017 0.00012 -0.00005 2.05342 R20 2.52991 -0.00004 0.00003 0.00002 0.00005 2.52996 R21 2.05346 0.00002 -0.00017 0.00012 -0.00005 2.05342 R22 2.67065 0.00013 0.00035 0.00008 0.00043 2.67109 R23 2.67064 0.00013 0.00035 0.00009 0.00044 2.67108 R24 2.07861 -0.00013 0.00014 -0.00039 -0.00024 2.07837 R25 2.07269 -0.00006 0.00010 -0.00013 -0.00003 2.07266 A1 1.90889 0.00000 0.00007 0.00000 0.00006 1.90895 A2 1.91188 -0.00001 0.00016 -0.00025 -0.00009 1.91179 A3 1.90633 -0.00001 0.00000 -0.00009 -0.00009 1.90624 A4 1.93440 0.00001 0.00007 0.00017 0.00024 1.93463 A5 1.93678 0.00002 -0.00013 0.00028 0.00015 1.93693 A6 1.86495 -0.00001 -0.00016 -0.00011 -0.00028 1.86468 A7 1.85087 0.00002 0.00010 0.00016 0.00026 1.85113 A8 1.93855 0.00000 -0.00001 -0.00002 -0.00003 1.93851 A9 1.88896 0.00001 0.00022 0.00014 0.00037 1.88933 A10 1.91632 0.00000 -0.00008 -0.00012 -0.00020 1.91612 A11 1.90043 -0.00003 -0.00029 -0.00030 -0.00059 1.89983 A12 1.96479 0.00001 0.00005 0.00014 0.00020 1.96498 A13 1.85084 0.00002 0.00011 0.00017 0.00028 1.85112 A14 1.93854 0.00000 -0.00001 -0.00002 -0.00003 1.93851 A15 1.88892 0.00001 0.00023 0.00015 0.00038 1.88931 A16 1.91632 0.00000 -0.00007 -0.00012 -0.00019 1.91612 A17 1.90049 -0.00003 -0.00030 -0.00032 -0.00063 1.89986 A18 1.96479 0.00001 0.00005 0.00014 0.00019 1.96498 A19 1.90889 0.00000 0.00007 0.00000 0.00006 1.90895 A20 1.93440 0.00001 0.00007 0.00017 0.00023 1.93463 A21 1.93677 0.00002 -0.00012 0.00028 0.00016 1.93693 A22 1.91191 -0.00001 0.00016 -0.00026 -0.00011 1.91180 A23 1.90631 -0.00001 0.00000 -0.00008 -0.00008 1.90623 A24 1.86496 -0.00001 -0.00017 -0.00012 -0.00028 1.86468 A25 1.90803 0.00003 0.00046 0.00002 0.00048 1.90851 A26 1.91152 0.00000 -0.00015 0.00007 -0.00008 1.91144 A27 1.98688 -0.00007 -0.00069 -0.00045 -0.00114 1.98573 A28 1.95489 -0.00002 0.00031 -0.00039 -0.00007 1.95482 A29 1.87156 0.00002 0.00003 0.00058 0.00061 1.87216 A30 1.83078 0.00003 0.00003 0.00016 0.00018 1.83096 A31 1.91151 0.00000 -0.00015 0.00008 -0.00007 1.91144 A32 1.90798 0.00003 0.00047 0.00004 0.00051 1.90849 A33 1.98697 -0.00007 -0.00071 -0.00049 -0.00120 1.98577 A34 1.95491 -0.00002 0.00031 -0.00039 -0.00008 1.95483 A35 1.83077 0.00003 0.00003 0.00016 0.00018 1.83095 A36 1.87152 0.00003 0.00003 0.00059 0.00063 1.87215 A37 2.12108 -0.00004 -0.00007 -0.00010 -0.00017 2.12091 A38 1.99743 0.00000 0.00006 -0.00005 0.00000 1.99743 A39 2.16468 0.00004 0.00001 0.00015 0.00016 2.16484 A40 1.99743 0.00000 0.00006 -0.00005 0.00000 1.99743 A41 2.12108 -0.00004 -0.00007 -0.00010 -0.00017 2.12091 A42 2.16468 0.00004 0.00001 0.00015 0.00016 2.16484 A43 1.89699 0.00001 0.00049 0.00059 0.00107 1.89805 A44 1.89697 0.00001 0.00049 0.00060 0.00108 1.89805 A45 1.88486 -0.00005 0.00011 0.00010 0.00020 1.88506 A46 1.92986 -0.00004 -0.00012 -0.00060 -0.00071 1.92915 A47 1.89922 0.00002 -0.00042 0.00047 0.00006 1.89928 A48 1.92990 -0.00004 -0.00012 -0.00061 -0.00073 1.92917 A49 1.89918 0.00002 -0.00041 0.00049 0.00009 1.89926 A50 1.92001 0.00009 0.00092 0.00018 0.00110 1.92111 D1 -1.08189 0.00001 -0.00007 0.00019 0.00012 -1.08178 D2 3.12013 0.00001 -0.00003 0.00025 0.00022 3.12035 D3 0.95494 -0.00001 -0.00025 -0.00001 -0.00026 0.95468 D4 1.04141 0.00002 0.00015 0.00024 0.00039 1.04180 D5 -1.03974 0.00002 0.00019 0.00030 0.00049 -1.03925 D6 3.07825 0.00000 -0.00002 0.00004 0.00001 3.07826 D7 3.07854 0.00000 0.00005 -0.00010 -0.00005 3.07849 D8 0.99738 -0.00001 0.00008 -0.00004 0.00005 0.99743 D9 -1.16781 -0.00002 -0.00013 -0.00030 -0.00043 -1.16824 D10 0.00010 0.00000 -0.00002 -0.00003 -0.00005 0.00005 D11 2.10981 0.00000 0.00026 -0.00025 0.00001 2.10981 D12 -2.10414 0.00000 0.00001 -0.00011 -0.00009 -2.10424 D13 -2.10958 0.00000 -0.00031 0.00018 -0.00013 -2.10970 D14 0.00013 0.00000 -0.00003 -0.00004 -0.00007 0.00006 D15 2.06937 0.00000 -0.00027 0.00010 -0.00017 2.06920 D16 2.10438 0.00000 -0.00007 0.00004 -0.00003 2.10435 D17 -2.06910 0.00000 0.00021 -0.00019 0.00003 -2.06907 D18 0.00014 0.00000 -0.00003 -0.00004 -0.00007 0.00007 D19 -1.06443 0.00000 -0.00063 0.00033 -0.00030 -1.06473 D20 1.08350 -0.00001 -0.00004 -0.00009 -0.00013 1.08337 D21 3.12650 -0.00001 -0.00054 -0.00013 -0.00066 3.12583 D22 1.03127 0.00000 -0.00062 0.00033 -0.00030 1.03097 D23 -3.10399 -0.00001 -0.00003 -0.00009 -0.00013 -3.10411 D24 -1.06099 0.00000 -0.00053 -0.00013 -0.00066 -1.06165 D25 -3.09353 -0.00001 -0.00080 0.00022 -0.00058 -3.09411 D26 -0.94561 -0.00002 -0.00021 -0.00020 -0.00040 -0.94601 D27 1.09739 -0.00002 -0.00071 -0.00023 -0.00094 1.09646 D28 -1.00832 0.00001 0.00029 0.00007 0.00036 -1.00795 D29 2.13334 0.00001 0.00032 0.00063 0.00095 2.13429 D30 0.99622 0.00002 0.00038 0.00018 0.00056 0.99678 D31 -2.14531 0.00002 0.00040 0.00074 0.00114 -2.14416 D32 3.12549 0.00000 0.00011 -0.00010 0.00002 3.12550 D33 -0.01604 0.00000 0.00014 0.00046 0.00060 -0.01544 D34 1.08179 -0.00001 0.00010 -0.00016 -0.00007 1.08173 D35 -1.04154 -0.00002 -0.00013 -0.00020 -0.00033 -1.04186 D36 -3.07867 0.00000 -0.00001 0.00013 0.00012 -3.07855 D37 -3.12026 -0.00001 0.00006 -0.00021 -0.00015 -3.12041 D38 1.03960 -0.00002 -0.00016 -0.00025 -0.00041 1.03919 D39 -0.99753 0.00001 -0.00005 0.00008 0.00003 -0.99750 D40 -0.95508 0.00001 0.00028 0.00005 0.00033 -0.95475 D41 -3.07841 0.00000 0.00006 0.00001 0.00007 -3.07834 D42 1.16765 0.00002 0.00017 0.00035 0.00051 1.16816 D43 -1.08369 0.00001 0.00008 0.00016 0.00024 -1.08345 D44 1.06422 0.00000 0.00068 -0.00026 0.00042 1.06465 D45 -3.12673 0.00001 0.00059 0.00021 0.00080 -3.12593 D46 3.10382 0.00001 0.00007 0.00015 0.00022 3.10404 D47 -1.03146 0.00000 0.00067 -0.00027 0.00041 -1.03105 D48 1.06078 0.00000 0.00058 0.00020 0.00078 1.06156 D49 0.94539 0.00002 0.00026 0.00027 0.00052 0.94592 D50 3.09330 0.00001 0.00086 -0.00015 0.00071 3.09401 D51 -1.09765 0.00002 0.00077 0.00032 0.00108 -1.09657 D52 -2.13332 0.00000 -0.00032 -0.00063 -0.00096 -2.13428 D53 1.00830 -0.00001 -0.00029 -0.00007 -0.00036 1.00795 D54 2.14534 -0.00002 -0.00041 -0.00075 -0.00116 2.14418 D55 -0.99622 -0.00002 -0.00038 -0.00018 -0.00056 -0.99678 D56 0.01603 0.00000 -0.00014 -0.00046 -0.00060 0.01543 D57 -3.12552 0.00000 -0.00011 0.00010 0.00000 -3.12552 D58 0.00015 0.00000 -0.00003 -0.00005 -0.00008 0.00006 D59 -2.11972 -0.00002 -0.00074 0.00011 -0.00063 -2.12035 D60 2.13917 -0.00006 -0.00095 -0.00049 -0.00144 2.13773 D61 2.12008 0.00002 0.00065 -0.00023 0.00042 2.12050 D62 0.00021 0.00000 -0.00005 -0.00007 -0.00012 0.00009 D63 -2.02409 -0.00004 -0.00026 -0.00067 -0.00093 -2.02502 D64 -2.13877 0.00006 0.00085 0.00036 0.00121 -2.13756 D65 2.02454 0.00004 0.00015 0.00052 0.00067 2.02521 D66 0.00025 0.00000 -0.00006 -0.00008 -0.00014 0.00011 D67 -1.85962 -0.00002 -0.00089 -0.00198 -0.00287 -1.86249 D68 2.31083 -0.00003 -0.00106 -0.00212 -0.00319 2.30764 D69 0.22968 -0.00003 -0.00145 -0.00204 -0.00349 0.22620 D70 1.85924 0.00002 0.00098 0.00210 0.00309 1.86233 D71 -0.23009 0.00003 0.00154 0.00217 0.00372 -0.22638 D72 -2.31124 0.00003 0.00116 0.00226 0.00342 -2.30782 D73 0.00003 0.00000 -0.00001 -0.00001 -0.00002 0.00001 D74 3.14155 0.00000 -0.00003 -0.00058 -0.00062 3.14094 D75 -3.14153 0.00000 0.00003 0.00057 0.00060 -3.14093 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 -0.38390 0.00007 0.00253 0.00360 0.00613 -0.37777 D78 1.72976 -0.00003 0.00239 0.00255 0.00493 1.73469 D79 -2.44278 0.00007 0.00318 0.00270 0.00588 -2.43690 D80 0.38408 -0.00007 -0.00258 -0.00365 -0.00623 0.37785 D81 -1.72957 0.00003 -0.00243 -0.00261 -0.00504 -1.73461 D82 2.44298 -0.00007 -0.00323 -0.00277 -0.00600 2.43698 Item Value Threshold Converged? Maximum Force 0.000134 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.008279 0.001800 NO RMS Displacement 0.001214 0.001200 NO Predicted change in Energy=-1.511949D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.354284 -0.258291 -0.020323 2 6 0 -3.660307 0.258942 0.652002 3 6 0 -3.660523 -2.330344 0.653908 4 6 0 -2.354394 -1.814315 -0.019142 5 1 0 -2.289359 0.131466 -1.044172 6 1 0 -1.489573 0.133779 0.523489 7 1 0 -2.289462 -2.205637 -1.042392 8 1 0 -1.489773 -2.205679 0.525322 9 6 0 -4.827955 -0.259229 -0.224642 10 1 0 -4.731874 0.151076 -1.237562 11 6 0 -4.828053 -1.813272 -0.223544 12 1 0 -4.731936 -2.225027 -1.235871 13 1 0 -3.679513 -3.423608 0.688804 14 1 0 -3.679119 1.352259 0.685291 15 6 0 -3.765612 -1.704082 2.024938 16 1 0 -3.835086 -2.311618 2.923170 17 6 0 -3.765490 -0.365284 2.023953 18 1 0 -3.834856 0.243585 2.921290 19 8 0 -6.116782 0.107748 0.259864 20 8 0 -6.116978 -2.179394 0.261340 21 6 0 -6.736190 -1.035416 0.814330 22 1 0 -6.637244 -1.034705 1.909697 23 1 0 -7.796068 -1.035517 0.532126 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.557320 0.000000 3 C 2.540522 2.589286 0.000000 4 C 1.556025 2.540519 1.557324 0.000000 5 H 1.097448 2.184663 3.289997 2.200223 0.000000 6 H 1.094155 2.178134 3.286630 2.199417 1.759893 7 H 2.200224 3.290036 2.184673 1.097447 2.337104 8 H 2.199416 3.286582 2.178126 1.094155 2.926585 9 C 2.482095 1.549325 2.534613 2.928998 2.696061 10 H 2.702256 2.174936 3.298924 3.316583 2.450238 11 C 2.928959 2.534617 1.549326 2.482090 3.301576 12 H 3.316450 3.298872 2.174921 2.702188 3.399411 13 H 3.504044 3.682784 1.093986 2.201579 4.192170 14 H 2.201579 1.093986 3.682784 3.504043 2.532353 15 C 2.874934 2.397812 1.510950 2.486352 3.868849 16 H 3.882406 3.434608 2.276043 3.331210 4.908944 17 C 2.486366 1.510950 2.397811 2.874912 3.440801 18 H 3.331225 2.276043 3.434606 3.882378 4.257467 19 O 3.790631 2.492169 3.483213 4.234116 4.043543 20 O 4.234127 3.483293 2.492201 3.790645 4.657800 21 C 4.527877 3.341074 3.341003 4.527858 4.958826 22 H 4.761464 3.481016 3.480884 4.761409 5.384181 23 H 5.524698 4.335264 4.335220 5.524694 5.845546 6 7 8 9 10 6 H 0.000000 7 H 2.926547 0.000000 8 H 2.339460 1.759895 0.000000 9 C 3.443683 3.301692 3.936315 0.000000 10 H 3.689732 3.399642 4.378730 1.097082 0.000000 11 C 3.936308 2.696091 3.443675 1.554044 2.212724 12 H 4.378611 2.450202 3.689688 2.212728 2.376103 13 H 4.180690 2.532338 2.510984 3.488065 4.194844 14 H 2.510973 4.192215 4.180640 2.178232 2.499700 15 C 3.288226 3.440798 2.771261 2.876940 3.875458 16 H 4.152092 4.257449 3.355800 3.886748 4.917396 17 C 2.771327 3.868854 3.288136 2.489229 3.440640 18 H 3.355870 4.908942 4.151985 3.337058 4.255497 19 O 4.634786 4.657897 5.179926 1.424954 2.040131 20 O 5.179997 4.043548 4.634803 2.363216 3.097791 21 C 5.383178 4.958854 5.383116 2.307226 3.104080 22 H 5.457604 5.384155 5.457484 2.903497 3.865456 23 H 6.413985 5.845596 6.413944 3.159907 3.732168 11 12 13 14 15 11 C 0.000000 12 H 1.097081 0.000000 13 H 2.178234 2.499713 0.000000 14 H 3.488068 4.194790 4.775869 0.000000 15 C 2.489252 3.440645 2.179321 3.338166 0.000000 16 H 3.337086 4.255521 2.500624 4.296094 1.086623 17 C 2.876969 3.875450 3.338167 2.179319 1.338798 18 H 3.886784 4.917397 4.296095 2.500621 2.145145 19 O 2.363224 3.097880 4.312163 2.769837 3.453435 20 O 1.424951 2.040114 2.769843 4.312245 2.977435 21 C 2.307214 3.104116 3.881043 3.881150 3.276740 22 H 2.903457 3.865445 3.993196 3.993403 2.950868 23 H 3.159914 3.732245 4.761675 4.761743 4.349718 16 17 18 19 20 16 H 0.000000 17 C 2.145146 0.000000 18 H 2.555203 1.086622 0.000000 19 O 4.260595 2.977304 3.508394 0.000000 20 O 3.508540 3.453591 4.260779 2.287142 0.000000 21 C 3.806876 3.276785 3.806949 1.413479 1.413474 22 H 3.241871 2.950957 3.242025 2.073169 2.073179 23 H 4.799469 4.349749 4.799521 2.049678 2.049664 21 22 23 21 C 0.000000 22 H 1.099827 0.000000 23 H 1.096804 1.800160 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 -2.034098 -0.777935 -0.571003 2 6 0 -0.731245 -1.294649 0.107838 3 6 0 -0.731178 1.294637 0.108037 4 6 0 -2.034079 0.778090 -0.570848 5 1 0 -2.094155 -1.168370 -1.594890 6 1 0 -2.901353 -1.169696 -0.031032 7 1 0 -2.094187 1.168734 -1.594652 8 1 0 -2.901289 1.169763 -0.030741 9 6 0 0.440513 -0.776989 -0.763611 10 1 0 0.349250 -1.187967 -1.776704 11 6 0 0.440520 0.777055 -0.763537 12 1 0 0.349174 1.188137 -1.776579 13 1 0 -0.712413 2.387926 0.142301 14 1 0 -0.712531 -2.387943 0.141937 15 6 0 -0.632547 0.669285 1.479962 16 1 0 -0.567359 1.277417 2.378112 17 6 0 -0.632591 -0.669513 1.479859 18 1 0 -0.567440 -1.277786 2.377916 19 8 0 1.727051 -1.143572 -0.272767 20 8 0 1.727115 1.143570 -0.272798 21 6 0 2.343766 -0.000008 0.283871 22 1 0 2.239635 -0.000002 1.378757 23 1 0 3.404967 -0.000032 0.006687 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0404773 1.1623273 1.0593461 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.9088002722 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= 189 RedAO= T EigKep= 8.99D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Exercise 2\jht_endo_pdt_DFT_ex2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000043 -0.000234 -0.000009 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=164758057. 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) = -500.585709201 A.U. after 8 cycles NFock= 8 Conv=0.47D-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 0.000019499 0.000026135 0.000027685 2 6 0.000010381 0.000040550 -0.000100922 3 6 0.000011507 -0.000041087 -0.000101176 4 6 0.000019148 -0.000026677 0.000028499 5 1 0.000003195 -0.000002623 0.000007393 6 1 -0.000014992 -0.000007301 -0.000018861 7 1 0.000002919 0.000002562 0.000007243 8 1 -0.000014718 0.000007354 -0.000019328 9 6 0.000045393 -0.000166441 -0.000032327 10 1 0.000001682 -0.000024537 0.000026202 11 6 0.000045299 0.000167388 -0.000033748 12 1 0.000001407 0.000025209 0.000025586 13 1 -0.000003102 0.000043140 0.000003920 14 1 -0.000002893 -0.000043129 0.000003951 15 6 -0.000015002 0.000121730 0.000036562 16 1 -0.000004079 -0.000033552 0.000013961 17 6 -0.000014034 -0.000121567 0.000036653 18 1 -0.000004187 0.000033643 0.000014006 19 8 -0.000066099 0.000091788 0.000069469 20 8 -0.000064635 -0.000093485 0.000072393 21 6 0.000025781 0.000001363 -0.000002383 22 1 -0.000027031 -0.000000682 -0.000056707 23 1 0.000044559 0.000000220 -0.000008070 ------------------------------------------------------------------- Cartesian Forces: Max 0.000167388 RMS 0.000050409 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000110853 RMS 0.000021266 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= -1.94D-06 DEPred=-1.51D-06 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 1.71D-02 DXNew= 8.4853D-01 5.1412D-02 Trust test= 1.28D+00 RLast= 1.71D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00365 0.00515 0.00626 0.01164 0.01621 Eigenvalues --- 0.01839 0.01963 0.03039 0.03159 0.03709 Eigenvalues --- 0.04255 0.04474 0.04639 0.04842 0.04894 Eigenvalues --- 0.04943 0.05013 0.05514 0.06535 0.06881 Eigenvalues --- 0.07491 0.07567 0.07741 0.07924 0.08388 Eigenvalues --- 0.08442 0.08791 0.09270 0.10145 0.10583 Eigenvalues --- 0.11747 0.12149 0.12700 0.15081 0.16000 Eigenvalues --- 0.16846 0.18526 0.21788 0.24093 0.24230 Eigenvalues --- 0.25539 0.25925 0.27388 0.28069 0.28675 Eigenvalues --- 0.30309 0.32829 0.32905 0.33020 0.33152 Eigenvalues --- 0.33194 0.33212 0.33380 0.33384 0.33900 Eigenvalues --- 0.34221 0.35735 0.35930 0.36215 0.37028 Eigenvalues --- 0.39091 0.39551 0.52345 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.56371172D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.34943 -0.40228 0.04005 0.01281 -0.00001 Iteration 1 RMS(Cart)= 0.00072070 RMS(Int)= 0.00000072 Iteration 2 RMS(Cart)= 0.00000083 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94291 -0.00001 -0.00013 0.00003 -0.00010 2.94281 R2 2.94046 -0.00001 -0.00004 -0.00004 -0.00009 2.94037 R3 2.07388 -0.00001 0.00000 0.00000 0.00000 2.07388 R4 2.06765 -0.00002 0.00000 -0.00004 -0.00003 2.06762 R5 2.92780 -0.00002 0.00002 -0.00003 -0.00001 2.92779 R6 2.06733 -0.00004 -0.00001 -0.00007 -0.00008 2.06725 R7 2.85528 0.00005 -0.00001 0.00015 0.00014 2.85542 R8 2.94292 -0.00001 -0.00013 0.00003 -0.00010 2.94281 R9 2.92780 -0.00002 0.00002 -0.00003 -0.00002 2.92779 R10 2.06733 -0.00004 -0.00001 -0.00007 -0.00008 2.06725 R11 2.85528 0.00005 -0.00001 0.00015 0.00014 2.85542 R12 2.07388 -0.00001 0.00000 0.00000 0.00000 2.07388 R13 2.06765 -0.00002 0.00000 -0.00004 -0.00003 2.06762 R14 2.07318 -0.00003 -0.00003 -0.00002 -0.00005 2.07314 R15 2.93672 -0.00011 -0.00006 -0.00039 -0.00045 2.93627 R16 2.69277 0.00007 0.00002 0.00001 0.00003 2.69280 R17 2.07318 -0.00003 -0.00003 -0.00002 -0.00005 2.07314 R18 2.69277 0.00007 0.00002 0.00001 0.00003 2.69280 R19 2.05342 0.00003 0.00001 0.00004 0.00005 2.05347 R20 2.52996 -0.00008 -0.00001 -0.00009 -0.00009 2.52987 R21 2.05342 0.00003 0.00001 0.00004 0.00005 2.05347 R22 2.67109 0.00000 0.00016 -0.00006 0.00011 2.67119 R23 2.67108 0.00000 0.00016 -0.00005 0.00011 2.67119 R24 2.07837 -0.00006 -0.00015 -0.00001 -0.00016 2.07822 R25 2.07266 -0.00004 -0.00006 -0.00003 -0.00009 2.07257 A1 1.90895 -0.00001 0.00001 -0.00004 -0.00003 1.90892 A2 1.91179 0.00000 -0.00004 0.00006 0.00001 1.91180 A3 1.90624 0.00001 -0.00003 0.00011 0.00008 1.90632 A4 1.93463 0.00000 0.00008 -0.00009 0.00000 1.93463 A5 1.93693 0.00001 0.00008 -0.00005 0.00003 1.93697 A6 1.86468 0.00000 -0.00010 0.00001 -0.00009 1.86458 A7 1.85113 0.00002 0.00010 0.00016 0.00026 1.85139 A8 1.93851 -0.00001 -0.00001 0.00002 0.00001 1.93852 A9 1.88933 0.00001 0.00009 0.00007 0.00017 1.88949 A10 1.91612 0.00000 -0.00006 0.00001 -0.00005 1.91607 A11 1.89983 -0.00002 -0.00017 -0.00015 -0.00032 1.89952 A12 1.96498 0.00000 0.00005 -0.00010 -0.00005 1.96493 A13 1.85112 0.00002 0.00010 0.00016 0.00026 1.85139 A14 1.93851 -0.00001 -0.00001 0.00002 0.00001 1.93852 A15 1.88931 0.00001 0.00010 0.00008 0.00018 1.88949 A16 1.91612 0.00000 -0.00006 0.00001 -0.00005 1.91607 A17 1.89986 -0.00002 -0.00018 -0.00016 -0.00034 1.89952 A18 1.96498 0.00000 0.00005 -0.00010 -0.00005 1.96494 A19 1.90895 -0.00001 0.00001 -0.00004 -0.00003 1.90891 A20 1.93463 0.00000 0.00008 -0.00009 0.00000 1.93463 A21 1.93693 0.00001 0.00008 -0.00005 0.00004 1.93697 A22 1.91180 0.00000 -0.00005 0.00005 0.00001 1.91181 A23 1.90623 0.00001 -0.00003 0.00012 0.00009 1.90631 A24 1.86468 0.00000 -0.00010 0.00001 -0.00010 1.86459 A25 1.90851 0.00000 0.00013 -0.00002 0.00011 1.90862 A26 1.91144 0.00001 -0.00001 0.00003 0.00002 1.91146 A27 1.98573 -0.00002 -0.00033 -0.00009 -0.00042 1.98532 A28 1.95482 -0.00001 -0.00003 -0.00008 -0.00011 1.95471 A29 1.87216 0.00000 0.00016 -0.00003 0.00013 1.87230 A30 1.83096 0.00003 0.00008 0.00019 0.00027 1.83123 A31 1.91144 0.00001 0.00000 0.00003 0.00003 1.91146 A32 1.90849 0.00000 0.00014 -0.00002 0.00012 1.90861 A33 1.98577 -0.00002 -0.00035 -0.00010 -0.00045 1.98533 A34 1.95483 -0.00001 -0.00004 -0.00008 -0.00012 1.95471 A35 1.83095 0.00003 0.00008 0.00020 0.00027 1.83122 A36 1.87215 0.00000 0.00017 -0.00002 0.00014 1.87229 A37 2.12091 -0.00002 -0.00010 -0.00002 -0.00012 2.12079 A38 1.99743 -0.00001 -0.00001 -0.00005 -0.00007 1.99736 A39 2.16484 0.00002 0.00012 0.00007 0.00019 2.16503 A40 1.99743 -0.00001 -0.00001 -0.00005 -0.00007 1.99736 A41 2.12091 -0.00002 -0.00010 -0.00002 -0.00012 2.12079 A42 2.16484 0.00002 0.00012 0.00007 0.00019 2.16503 A43 1.89805 -0.00005 0.00027 -0.00014 0.00013 1.89818 A44 1.89805 -0.00005 0.00027 -0.00014 0.00013 1.89818 A45 1.88506 0.00004 0.00005 0.00045 0.00050 1.88556 A46 1.92915 0.00000 -0.00025 0.00017 -0.00008 1.92907 A47 1.89928 -0.00002 0.00003 -0.00026 -0.00023 1.89905 A48 1.92917 0.00000 -0.00026 0.00016 -0.00010 1.92907 A49 1.89926 -0.00002 0.00004 -0.00026 -0.00022 1.89905 A50 1.92111 0.00000 0.00039 -0.00027 0.00012 1.92123 D1 -1.08178 0.00002 0.00006 0.00011 0.00017 -1.08160 D2 3.12035 0.00001 0.00008 -0.00001 0.00008 3.12043 D3 0.95468 0.00001 -0.00004 0.00006 0.00001 0.95470 D4 1.04180 0.00001 0.00014 0.00002 0.00016 1.04196 D5 -1.03925 0.00000 0.00016 -0.00010 0.00006 -1.03919 D6 3.07826 0.00000 0.00004 -0.00004 0.00000 3.07826 D7 3.07849 0.00001 -0.00003 0.00012 0.00010 3.07859 D8 0.99743 0.00000 0.00000 0.00001 0.00000 0.99744 D9 -1.16824 0.00000 -0.00012 0.00007 -0.00006 -1.16830 D10 0.00005 0.00000 -0.00001 -0.00002 -0.00003 0.00001 D11 2.10981 -0.00001 -0.00001 -0.00003 -0.00005 2.10977 D12 -2.10424 -0.00001 -0.00003 -0.00011 -0.00014 -2.10438 D13 -2.10970 0.00001 -0.00002 -0.00001 -0.00003 -2.10973 D14 0.00006 0.00000 -0.00002 -0.00002 -0.00004 0.00002 D15 2.06920 0.00000 -0.00004 -0.00010 -0.00014 2.06906 D16 2.10435 0.00001 0.00000 0.00007 0.00007 2.10442 D17 -2.06907 0.00000 0.00000 0.00005 0.00005 -2.06902 D18 0.00007 0.00000 -0.00002 -0.00002 -0.00004 0.00002 D19 -1.06473 0.00001 -0.00008 0.00005 -0.00003 -1.06476 D20 1.08337 0.00000 -0.00005 -0.00004 -0.00009 1.08328 D21 3.12583 0.00002 -0.00016 0.00016 0.00000 3.12583 D22 1.03097 0.00001 -0.00007 0.00017 0.00010 1.03107 D23 -3.10411 0.00000 -0.00004 0.00008 0.00004 -3.10407 D24 -1.06165 0.00002 -0.00015 0.00028 0.00013 -1.06152 D25 -3.09411 -0.00001 -0.00016 -0.00004 -0.00020 -3.09431 D26 -0.94601 -0.00002 -0.00012 -0.00014 -0.00026 -0.94627 D27 1.09646 0.00000 -0.00024 0.00007 -0.00017 1.09628 D28 -1.00795 -0.00001 0.00007 -0.00003 0.00004 -1.00791 D29 2.13429 -0.00001 0.00026 -0.00002 0.00025 2.13454 D30 0.99678 0.00001 0.00015 0.00012 0.00027 0.99705 D31 -2.14416 0.00001 0.00034 0.00013 0.00047 -2.14369 D32 3.12550 0.00000 -0.00002 -0.00004 -0.00006 3.12545 D33 -0.01544 0.00000 0.00017 -0.00003 0.00015 -0.01529 D34 1.08173 -0.00002 -0.00004 -0.00009 -0.00014 1.08159 D35 -1.04186 -0.00001 -0.00012 0.00000 -0.00012 -1.04198 D36 -3.07855 -0.00001 0.00004 -0.00010 -0.00006 -3.07861 D37 -3.12041 -0.00001 -0.00006 0.00003 -0.00004 -3.12044 D38 1.03919 0.00000 -0.00014 0.00012 -0.00002 1.03917 D39 -0.99750 0.00000 0.00002 0.00002 0.00004 -0.99746 D40 -0.95475 -0.00001 0.00006 -0.00003 0.00003 -0.95472 D41 -3.07834 0.00000 -0.00002 0.00007 0.00005 -3.07829 D42 1.16816 0.00000 0.00015 -0.00004 0.00011 1.16827 D43 -1.08345 0.00000 0.00007 0.00007 0.00014 -1.08330 D44 1.06465 -0.00001 0.00012 -0.00002 0.00009 1.06474 D45 -3.12593 -0.00002 0.00020 -0.00013 0.00007 -3.12586 D46 3.10404 0.00000 0.00006 -0.00005 0.00001 3.10405 D47 -1.03105 -0.00001 0.00010 -0.00015 -0.00004 -1.03109 D48 1.06156 -0.00002 0.00019 -0.00026 -0.00007 1.06149 D49 0.94592 0.00002 0.00016 0.00017 0.00032 0.94624 D50 3.09401 0.00001 0.00020 0.00008 0.00027 3.09428 D51 -1.09657 0.00000 0.00028 -0.00003 0.00025 -1.09632 D52 -2.13428 0.00001 -0.00026 0.00001 -0.00025 -2.13453 D53 1.00795 0.00001 -0.00007 0.00003 -0.00004 1.00791 D54 2.14418 -0.00001 -0.00034 -0.00014 -0.00048 2.14370 D55 -0.99678 -0.00001 -0.00015 -0.00012 -0.00027 -0.99704 D56 0.01543 0.00000 -0.00017 0.00003 -0.00014 0.01529 D57 -3.12552 0.00000 0.00002 0.00005 0.00007 -3.12545 D58 0.00006 0.00000 -0.00002 -0.00002 -0.00004 0.00002 D59 -2.12035 0.00000 -0.00017 0.00003 -0.00014 -2.12049 D60 2.13773 -0.00001 -0.00039 -0.00001 -0.00040 2.13733 D61 2.12050 0.00000 0.00012 -0.00008 0.00003 2.12053 D62 0.00009 0.00000 -0.00003 -0.00003 -0.00006 0.00002 D63 -2.02502 -0.00001 -0.00026 -0.00007 -0.00033 -2.02535 D64 -2.13756 0.00001 0.00033 -0.00005 0.00029 -2.13728 D65 2.02521 0.00001 0.00018 0.00001 0.00019 2.02540 D66 0.00011 0.00000 -0.00004 -0.00004 -0.00008 0.00003 D67 -1.86249 -0.00002 -0.00081 -0.00088 -0.00169 -1.86418 D68 2.30764 -0.00001 -0.00088 -0.00078 -0.00166 2.30598 D69 0.22620 -0.00001 -0.00096 -0.00077 -0.00172 0.22448 D70 1.86233 0.00002 0.00087 0.00094 0.00181 1.86413 D71 -0.22638 0.00001 0.00102 0.00083 0.00185 -0.22453 D72 -2.30782 0.00001 0.00094 0.00083 0.00178 -2.30604 D73 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D74 3.14094 0.00000 -0.00020 -0.00002 -0.00022 3.14072 D75 -3.14093 0.00000 0.00019 0.00002 0.00021 -3.14072 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 -0.37777 0.00000 0.00168 0.00126 0.00294 -0.37483 D78 1.73469 0.00002 0.00124 0.00184 0.00309 1.73778 D79 -2.43690 0.00001 0.00159 0.00145 0.00304 -2.43386 D80 0.37785 -0.00001 -0.00171 -0.00128 -0.00299 0.37486 D81 -1.73461 -0.00003 -0.00127 -0.00187 -0.00315 -1.73775 D82 2.43698 -0.00001 -0.00162 -0.00148 -0.00310 2.43388 Item Value Threshold Converged? Maximum Force 0.000111 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.005548 0.001800 NO RMS Displacement 0.000721 0.001200 YES Predicted change in Energy=-3.124951D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.354043 -0.258306 -0.020516 2 6 0 -3.659964 0.258848 0.651946 3 6 0 -3.660156 -2.330262 0.653842 4 6 0 -2.354151 -1.814285 -0.019366 5 1 0 -2.289234 0.131471 -1.044366 6 1 0 -1.489246 0.133783 0.523108 7 1 0 -2.289377 -2.205586 -1.042636 8 1 0 -1.489421 -2.205690 0.524857 9 6 0 -4.827960 -0.259361 -0.224202 10 1 0 -4.732364 0.150800 -1.237199 11 6 0 -4.828063 -1.813167 -0.223078 12 1 0 -4.732498 -2.224808 -1.235477 13 1 0 -3.679198 -3.423484 0.688705 14 1 0 -3.678849 1.352122 0.685209 15 6 0 -3.765293 -1.704069 2.024979 16 1 0 -3.834969 -2.311796 2.923100 17 6 0 -3.765193 -0.365321 2.023998 18 1 0 -3.834778 0.243731 2.921228 19 8 0 -6.116349 0.108000 0.261219 20 8 0 -6.116519 -2.179650 0.262832 21 6 0 -6.736723 -1.035392 0.814277 22 1 0 -6.640180 -1.034623 1.909775 23 1 0 -7.795902 -1.035517 0.529638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.557268 0.000000 3 C 2.540412 2.589111 0.000000 4 C 1.555979 2.540411 1.557270 0.000000 5 H 1.097449 2.184628 3.289904 2.200183 0.000000 6 H 1.094137 2.178132 3.286557 2.199388 1.759818 7 H 2.200184 3.289917 2.184632 1.097449 2.337058 8 H 2.199388 3.286542 2.178129 1.094137 2.926514 9 C 2.482287 1.549319 2.534435 2.929074 2.696395 10 H 2.702609 2.174991 3.298688 3.316711 2.450805 11 C 2.929061 2.534436 1.549317 2.482285 3.301785 12 H 3.316671 3.298673 2.174986 2.702589 3.399723 13 H 3.503909 3.682565 1.093943 2.201507 4.192045 14 H 2.201507 1.093943 3.682565 3.503909 2.532280 15 C 2.875049 2.397781 1.511022 2.486526 3.868958 16 H 3.882633 3.434672 2.276056 3.331432 4.909138 17 C 2.486531 1.511022 2.397782 2.875043 3.440947 18 H 3.331438 2.276056 3.434672 3.882625 4.257610 19 O 3.790581 2.491836 3.483126 4.234152 4.043750 20 O 4.234155 3.483151 2.491845 3.790585 4.658128 21 C 4.528645 3.341833 3.341810 4.528639 4.959463 22 H 4.764416 3.483803 3.483762 4.764399 5.386785 23 H 5.524540 4.335472 4.335457 5.524539 5.844889 6 7 8 9 10 6 H 0.000000 7 H 2.926502 0.000000 8 H 2.339473 1.759819 0.000000 9 C 3.443841 3.301822 3.936385 0.000000 10 H 3.690093 3.399794 4.378878 1.097057 0.000000 11 C 3.936382 2.696405 3.443837 1.553806 2.212412 12 H 4.378842 2.450796 3.690080 2.212413 2.375609 13 H 4.180605 2.532276 2.510975 3.487797 4.194493 14 H 2.510973 4.192060 4.180590 2.178155 2.499744 15 C 3.288420 3.440946 2.771567 2.876674 3.875251 16 H 4.152497 4.257604 3.356252 3.886390 4.917091 17 C 2.771590 3.868961 3.288392 2.488997 3.440525 18 H 3.356277 4.909139 4.152464 3.336651 4.255210 19 O 4.634580 4.658159 5.179878 1.424969 2.040221 20 O 5.179901 4.043753 4.634584 2.363281 3.097899 21 C 5.384029 4.959473 5.384008 2.307388 3.103717 22 H 5.460782 5.386778 5.460743 2.905001 3.866320 23 H 6.414141 5.844906 6.414127 3.159014 3.730190 11 12 13 14 15 11 C 0.000000 12 H 1.097056 0.000000 13 H 2.178155 2.499748 0.000000 14 H 3.487797 4.194477 4.775607 0.000000 15 C 2.489004 3.440527 2.179318 3.338077 0.000000 16 H 3.336660 4.255218 2.500527 4.296140 1.086650 17 C 2.876683 3.875249 3.338078 2.179317 1.338749 18 H 3.886400 4.917091 4.296141 2.500526 2.145231 19 O 2.363283 3.097925 4.312056 2.769299 3.452811 20 O 1.424969 2.040216 2.769300 4.312082 2.976508 21 C 2.307384 3.103726 3.881650 3.881685 3.277548 22 H 2.904989 3.866316 3.995633 3.995697 2.954049 23 H 3.159016 3.730212 4.761820 4.761843 4.350725 16 17 18 19 20 16 H 0.000000 17 C 2.145231 0.000000 18 H 2.555527 1.086650 0.000000 19 O 4.259779 2.976468 3.507084 0.000000 20 O 3.507129 3.452859 4.259834 2.287651 0.000000 21 C 3.807429 3.277562 3.807451 1.413535 1.413532 22 H 3.244565 2.954076 3.244612 2.073095 2.073097 23 H 4.800680 4.350735 4.800695 2.049531 2.049525 21 22 23 21 C 0.000000 22 H 1.099744 0.000000 23 H 1.096758 1.800131 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 -2.034373 -0.777965 -0.570732 2 6 0 -0.731386 -1.294557 0.107827 3 6 0 -0.731364 1.294554 0.107888 4 6 0 -2.034366 0.778014 -0.570684 5 1 0 -2.094659 -1.168473 -1.594579 6 1 0 -2.901525 -1.169725 -0.030633 7 1 0 -2.094670 1.168586 -1.594506 8 1 0 -2.901504 1.169748 -0.030543 9 6 0 0.440414 -0.776894 -0.763549 10 1 0 0.349295 -1.187779 -1.776665 11 6 0 0.440416 0.776913 -0.763526 12 1 0 0.349274 1.187830 -1.776627 13 1 0 -0.712543 2.387801 0.142059 14 1 0 -0.712580 -2.387806 0.141948 15 6 0 -0.632211 0.669339 1.479917 16 1 0 -0.566519 1.277707 2.377904 17 6 0 -0.632225 -0.669409 1.479886 18 1 0 -0.566543 -1.277820 2.377844 19 8 0 1.726682 -1.143826 -0.272212 20 8 0 1.726703 1.143825 -0.272221 21 6 0 2.344549 -0.000002 0.282754 22 1 0 2.243195 -0.000001 1.377817 23 1 0 3.404968 -0.000010 0.002770 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0406877 1.1622975 1.0592406 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.9066261647 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= 189 RedAO= T EigKep= 8.99D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Exercise 2\jht_endo_pdt_DFT_ex2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000022 -0.000088 -0.000004 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=164758057. 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) = -500.585709603 A.U. after 7 cycles NFock= 7 Conv=0.61D-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 0.000011798 0.000031744 0.000010804 2 6 -0.000002659 0.000024072 -0.000058614 3 6 -0.000001681 -0.000024221 -0.000058415 4 6 0.000011485 -0.000032014 0.000011361 5 1 -0.000003054 -0.000002635 0.000004477 6 1 -0.000009850 -0.000003190 -0.000003509 7 1 -0.000003155 0.000002673 0.000004449 8 1 -0.000009669 0.000003268 -0.000003723 9 6 0.000056194 -0.000081980 -0.000014067 10 1 0.000008358 -0.000006785 0.000005226 11 6 0.000055290 0.000082103 -0.000014627 12 1 0.000008418 0.000006966 0.000005056 13 1 -0.000002429 0.000015225 0.000005260 14 1 -0.000002289 -0.000015163 0.000005285 15 6 -0.000001473 0.000043661 0.000021127 16 1 -0.000001166 -0.000010930 0.000005433 17 6 -0.000001025 -0.000043826 0.000021219 18 1 -0.000001137 0.000011019 0.000005519 19 8 -0.000045929 -0.000012413 0.000043403 20 8 -0.000044721 0.000011513 0.000043773 21 6 0.000004768 0.000000945 -0.000061418 22 1 -0.000010179 -0.000000163 -0.000002690 23 1 -0.000015893 0.000000132 0.000024671 ------------------------------------------------------------------- Cartesian Forces: Max 0.000082103 RMS 0.000026861 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000066650 RMS 0.000011592 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= -4.02D-07 DEPred=-3.12D-07 R= 1.29D+00 Trust test= 1.29D+00 RLast= 8.84D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00365 0.00466 0.00626 0.01164 0.01621 Eigenvalues --- 0.01839 0.01963 0.03012 0.03159 0.03710 Eigenvalues --- 0.04255 0.04473 0.04594 0.04838 0.04894 Eigenvalues --- 0.04942 0.05010 0.05546 0.06535 0.06874 Eigenvalues --- 0.07562 0.07569 0.07741 0.07960 0.08391 Eigenvalues --- 0.08444 0.08785 0.09667 0.10147 0.10451 Eigenvalues --- 0.11750 0.12152 0.12471 0.14624 0.16000 Eigenvalues --- 0.16845 0.18528 0.20196 0.24230 0.24777 Eigenvalues --- 0.25539 0.25808 0.27426 0.28068 0.28582 Eigenvalues --- 0.30134 0.32889 0.32905 0.33020 0.33193 Eigenvalues --- 0.33194 0.33229 0.33339 0.33380 0.33902 Eigenvalues --- 0.34493 0.35079 0.35937 0.36215 0.36340 Eigenvalues --- 0.39097 0.39355 0.51255 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-4.17620903D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.12627 -0.02786 -0.18708 0.08289 0.00579 Iteration 1 RMS(Cart)= 0.00014415 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94281 -0.00001 -0.00003 -0.00001 -0.00005 2.94276 R2 2.94037 0.00002 0.00000 0.00008 0.00007 2.94045 R3 2.07388 0.00000 -0.00001 0.00000 -0.00001 2.07387 R4 2.06762 -0.00001 -0.00002 -0.00001 -0.00004 2.06758 R5 2.92779 -0.00001 -0.00002 -0.00005 -0.00007 2.92772 R6 2.06725 -0.00001 -0.00004 -0.00001 -0.00005 2.06720 R7 2.85542 0.00003 0.00007 0.00005 0.00011 2.85553 R8 2.94281 -0.00001 -0.00003 -0.00002 -0.00005 2.94277 R9 2.92779 -0.00001 -0.00002 -0.00005 -0.00007 2.92772 R10 2.06725 -0.00002 -0.00004 -0.00001 -0.00005 2.06720 R11 2.85542 0.00003 0.00007 0.00005 0.00011 2.85553 R12 2.07388 0.00000 -0.00001 0.00000 -0.00001 2.07387 R13 2.06762 -0.00001 -0.00002 -0.00001 -0.00004 2.06758 R14 2.07314 -0.00001 -0.00004 0.00003 -0.00002 2.07312 R15 2.93627 -0.00007 -0.00021 -0.00013 -0.00034 2.93593 R16 2.69280 0.00006 0.00012 0.00004 0.00016 2.69296 R17 2.07314 -0.00001 -0.00004 0.00003 -0.00002 2.07312 R18 2.69280 0.00006 0.00012 0.00004 0.00016 2.69296 R19 2.05347 0.00001 0.00003 0.00000 0.00003 2.05350 R20 2.52987 -0.00003 -0.00003 -0.00001 -0.00005 2.52982 R21 2.05347 0.00001 0.00003 0.00000 0.00003 2.05350 R22 2.67119 -0.00002 0.00005 -0.00009 -0.00004 2.67115 R23 2.67119 -0.00002 0.00005 -0.00009 -0.00004 2.67115 R24 2.07822 0.00000 -0.00010 0.00009 -0.00001 2.07820 R25 2.07257 0.00001 -0.00005 0.00008 0.00002 2.07259 A1 1.90892 -0.00001 -0.00002 0.00000 -0.00002 1.90889 A2 1.91180 0.00000 -0.00002 0.00001 -0.00001 1.91179 A3 1.90632 0.00000 0.00003 -0.00002 0.00000 1.90632 A4 1.93463 0.00000 0.00001 -0.00002 -0.00001 1.93462 A5 1.93697 0.00001 0.00004 0.00000 0.00003 1.93700 A6 1.86458 0.00000 -0.00003 0.00004 0.00001 1.86460 A7 1.85139 0.00000 0.00007 0.00000 0.00008 1.85147 A8 1.93852 0.00000 0.00000 0.00004 0.00004 1.93856 A9 1.88949 0.00000 -0.00001 0.00001 0.00000 1.88949 A10 1.91607 0.00000 -0.00002 0.00003 0.00001 1.91608 A11 1.89952 -0.00001 -0.00003 -0.00005 -0.00008 1.89944 A12 1.96493 0.00000 -0.00002 -0.00004 -0.00005 1.96488 A13 1.85139 0.00000 0.00007 0.00000 0.00008 1.85146 A14 1.93852 0.00000 0.00000 0.00004 0.00004 1.93856 A15 1.88949 0.00000 -0.00001 0.00001 0.00001 1.88949 A16 1.91607 0.00000 -0.00002 0.00003 0.00001 1.91608 A17 1.89952 -0.00001 -0.00003 -0.00005 -0.00008 1.89944 A18 1.96494 0.00000 -0.00002 -0.00004 -0.00005 1.96488 A19 1.90891 -0.00001 -0.00002 0.00000 -0.00002 1.90889 A20 1.93463 0.00000 0.00001 -0.00002 -0.00001 1.93462 A21 1.93697 0.00001 0.00004 0.00000 0.00003 1.93700 A22 1.91181 0.00000 -0.00002 0.00001 -0.00001 1.91179 A23 1.90631 0.00000 0.00003 -0.00002 0.00001 1.90632 A24 1.86459 0.00000 -0.00003 0.00004 0.00001 1.86460 A25 1.90862 -0.00001 -0.00001 -0.00003 -0.00003 1.90858 A26 1.91146 0.00001 0.00002 0.00004 0.00005 1.91152 A27 1.98532 0.00000 0.00000 -0.00010 -0.00010 1.98521 A28 1.95471 0.00000 -0.00006 0.00002 -0.00004 1.95466 A29 1.87230 0.00001 -0.00001 0.00008 0.00007 1.87237 A30 1.83123 0.00000 0.00005 0.00000 0.00005 1.83128 A31 1.91146 0.00001 0.00002 0.00004 0.00005 1.91152 A32 1.90861 -0.00001 0.00000 -0.00003 -0.00003 1.90858 A33 1.98533 0.00000 -0.00001 -0.00010 -0.00011 1.98522 A34 1.95471 0.00000 -0.00006 0.00001 -0.00004 1.95466 A35 1.83122 0.00000 0.00006 0.00000 0.00005 1.83128 A36 1.87229 0.00001 -0.00001 0.00008 0.00008 1.87237 A37 2.12079 0.00000 -0.00007 0.00001 -0.00005 2.12074 A38 1.99736 0.00000 -0.00003 0.00000 -0.00003 1.99734 A39 2.16503 0.00001 0.00010 -0.00002 0.00008 2.16511 A40 1.99736 0.00000 -0.00003 0.00000 -0.00002 1.99734 A41 2.12079 0.00000 -0.00007 0.00001 -0.00005 2.12074 A42 2.16503 0.00001 0.00010 -0.00002 0.00008 2.16511 A43 1.89818 0.00001 0.00002 0.00006 0.00007 1.89825 A44 1.89818 0.00001 0.00002 0.00006 0.00008 1.89825 A45 1.88556 -0.00002 0.00003 0.00001 0.00005 1.88561 A46 1.92907 0.00000 -0.00008 0.00000 -0.00008 1.92899 A47 1.89905 0.00002 0.00003 0.00011 0.00014 1.89919 A48 1.92907 0.00000 -0.00008 0.00000 -0.00008 1.92899 A49 1.89905 0.00002 0.00003 0.00011 0.00014 1.89919 A50 1.92123 -0.00002 0.00007 -0.00022 -0.00015 1.92108 D1 -1.08160 0.00001 0.00005 0.00005 0.00010 -1.08151 D2 3.12043 0.00000 0.00003 -0.00002 0.00001 3.12044 D3 0.95470 0.00001 0.00006 -0.00001 0.00005 0.95475 D4 1.04196 0.00000 0.00004 0.00002 0.00006 1.04203 D5 -1.03919 0.00000 0.00002 -0.00004 -0.00002 -1.03921 D6 3.07826 0.00000 0.00004 -0.00003 0.00001 3.07828 D7 3.07859 0.00000 0.00000 0.00007 0.00007 3.07866 D8 0.99744 0.00000 -0.00002 0.00001 -0.00001 0.99743 D9 -1.16830 0.00000 0.00001 0.00002 0.00002 -1.16827 D10 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 D11 2.10977 0.00000 -0.00004 -0.00001 -0.00005 2.10972 D12 -2.10438 0.00000 -0.00005 0.00003 -0.00002 -2.10440 D13 -2.10973 0.00000 0.00003 0.00000 0.00003 -2.10970 D14 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00001 D15 2.06906 0.00000 -0.00001 0.00003 0.00002 2.06908 D16 2.10442 0.00000 0.00004 -0.00004 0.00000 2.10442 D17 -2.06902 0.00000 0.00000 -0.00004 -0.00004 -2.06906 D18 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00001 D19 -1.06476 0.00000 0.00004 -0.00004 0.00000 -1.06476 D20 1.08328 0.00000 -0.00002 -0.00001 -0.00004 1.08324 D21 3.12583 0.00000 0.00006 -0.00005 0.00000 3.12584 D22 1.03107 0.00000 0.00007 0.00003 0.00011 1.03118 D23 -3.10407 0.00000 0.00001 0.00006 0.00007 -3.10401 D24 -1.06152 0.00000 0.00009 0.00002 0.00010 -1.06141 D25 -3.09431 0.00000 0.00002 -0.00002 0.00000 -3.09431 D26 -0.94627 0.00000 -0.00004 0.00000 -0.00004 -0.94631 D27 1.09628 0.00000 0.00004 -0.00004 0.00000 1.09628 D28 -1.00791 -0.00001 -0.00005 0.00001 -0.00004 -1.00795 D29 2.13454 0.00000 0.00003 -0.00005 -0.00002 2.13452 D30 0.99705 -0.00001 0.00002 -0.00001 0.00001 0.99705 D31 -2.14369 0.00000 0.00010 -0.00007 0.00003 -2.14366 D32 3.12545 -0.00001 -0.00003 -0.00003 -0.00006 3.12538 D33 -0.01529 0.00000 0.00005 -0.00008 -0.00004 -0.01533 D34 1.08159 -0.00001 -0.00005 -0.00004 -0.00009 1.08150 D35 -1.04198 0.00000 -0.00003 -0.00002 -0.00005 -1.04203 D36 -3.07861 0.00000 0.00000 -0.00006 -0.00006 -3.07867 D37 -3.12044 0.00000 -0.00003 0.00002 -0.00001 -3.12045 D38 1.03917 0.00000 -0.00001 0.00005 0.00003 1.03920 D39 -0.99746 0.00000 0.00002 0.00000 0.00002 -0.99743 D40 -0.95472 -0.00001 -0.00005 0.00001 -0.00004 -0.95475 D41 -3.07829 0.00000 -0.00004 0.00004 0.00000 -3.07829 D42 1.16827 0.00000 0.00000 -0.00001 -0.00001 1.16826 D43 -1.08330 0.00000 0.00003 0.00002 0.00005 -1.08325 D44 1.06474 0.00000 -0.00003 0.00005 0.00001 1.06475 D45 -3.12586 0.00000 -0.00005 0.00007 0.00002 -3.12585 D46 3.10405 0.00000 0.00000 -0.00005 -0.00005 3.10400 D47 -1.03109 0.00000 -0.00007 -0.00002 -0.00009 -1.03119 D48 1.06149 0.00000 -0.00008 0.00000 -0.00009 1.06140 D49 0.94624 0.00000 0.00005 0.00001 0.00006 0.94630 D50 3.09428 0.00000 -0.00002 0.00004 0.00002 3.09430 D51 -1.09632 0.00000 -0.00003 0.00005 0.00002 -1.09629 D52 -2.13453 0.00000 -0.00003 0.00005 0.00002 -2.13452 D53 1.00791 0.00001 0.00005 -0.00001 0.00004 1.00795 D54 2.14370 0.00000 -0.00010 0.00006 -0.00003 2.14366 D55 -0.99704 0.00001 -0.00002 0.00001 -0.00001 -0.99705 D56 0.01529 0.00000 -0.00004 0.00008 0.00004 0.01533 D57 -3.12545 0.00001 0.00004 0.00003 0.00007 -3.12539 D58 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00001 D59 -2.12049 0.00000 0.00003 -0.00001 0.00002 -2.12047 D60 2.13733 0.00000 0.00003 -0.00011 -0.00008 2.13725 D61 2.12053 0.00000 -0.00004 -0.00001 -0.00005 2.12048 D62 0.00002 0.00000 -0.00001 -0.00001 -0.00002 0.00001 D63 -2.02535 0.00000 0.00000 -0.00011 -0.00012 -2.02546 D64 -2.13728 0.00000 -0.00004 0.00009 0.00005 -2.13723 D65 2.02540 0.00000 -0.00001 0.00009 0.00008 2.02548 D66 0.00003 0.00000 -0.00001 -0.00001 -0.00002 0.00001 D67 -1.86418 -0.00001 -0.00029 -0.00014 -0.00043 -1.86462 D68 2.30598 -0.00001 -0.00028 -0.00010 -0.00037 2.30561 D69 0.22448 0.00000 -0.00024 -0.00015 -0.00039 0.22409 D70 1.86413 0.00001 0.00031 0.00016 0.00046 1.86460 D71 -0.22453 0.00000 0.00025 0.00017 0.00042 -0.22411 D72 -2.30604 0.00001 0.00029 0.00011 0.00041 -2.30563 D73 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D74 3.14072 0.00000 -0.00008 0.00006 -0.00003 3.14069 D75 -3.14072 0.00000 0.00008 -0.00005 0.00003 -3.14069 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 -0.37483 0.00001 0.00042 0.00027 0.00068 -0.37415 D78 1.73778 0.00000 0.00029 0.00028 0.00056 1.73834 D79 -2.43386 -0.00001 0.00034 0.00007 0.00041 -2.43344 D80 0.37486 -0.00001 -0.00042 -0.00027 -0.00070 0.37416 D81 -1.73775 0.00000 -0.00029 -0.00029 -0.00058 -1.73833 D82 2.43388 0.00001 -0.00035 -0.00008 -0.00043 2.43345 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001186 0.001800 YES RMS Displacement 0.000144 0.001200 YES Predicted change in Energy=-4.955710D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5573 -DE/DX = 0.0 ! ! R2 R(1,4) 1.556 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0974 -DE/DX = 0.0 ! ! R4 R(1,6) 1.0941 -DE/DX = 0.0 ! ! R5 R(2,9) 1.5493 -DE/DX = 0.0 ! ! R6 R(2,14) 1.0939 -DE/DX = 0.0 ! ! R7 R(2,17) 1.511 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5573 -DE/DX = 0.0 ! ! R9 R(3,11) 1.5493 -DE/DX = 0.0 ! ! R10 R(3,13) 1.0939 -DE/DX = 0.0 ! ! R11 R(3,15) 1.511 -DE/DX = 0.0 ! ! R12 R(4,7) 1.0974 -DE/DX = 0.0 ! ! R13 R(4,8) 1.0941 -DE/DX = 0.0 ! ! R14 R(9,10) 1.0971 -DE/DX = 0.0 ! ! R15 R(9,11) 1.5538 -DE/DX = -0.0001 ! ! R16 R(9,19) 1.425 -DE/DX = 0.0001 ! ! R17 R(11,12) 1.0971 -DE/DX = 0.0 ! ! R18 R(11,20) 1.425 -DE/DX = 0.0001 ! ! R19 R(15,16) 1.0866 -DE/DX = 0.0 ! ! R20 R(15,17) 1.3387 -DE/DX = 0.0 ! ! R21 R(17,18) 1.0866 -DE/DX = 0.0 ! ! R22 R(19,21) 1.4135 -DE/DX = 0.0 ! ! R23 R(20,21) 1.4135 -DE/DX = 0.0 ! ! R24 R(21,22) 1.0997 -DE/DX = 0.0 ! ! R25 R(21,23) 1.0968 -DE/DX = 0.0 ! ! A1 A(2,1,4) 109.3728 -DE/DX = 0.0 ! ! A2 A(2,1,5) 109.5383 -DE/DX = 0.0 ! ! A3 A(2,1,6) 109.2241 -DE/DX = 0.0 ! ! A4 A(4,1,5) 110.8462 -DE/DX = 0.0 ! ! A5 A(4,1,6) 110.98 -DE/DX = 0.0 ! ! A6 A(5,1,6) 106.8328 -DE/DX = 0.0 ! ! A7 A(1,2,9) 106.0768 -DE/DX = 0.0 ! ! A8 A(1,2,14) 111.0691 -DE/DX = 0.0 ! ! A9 A(1,2,17) 108.2599 -DE/DX = 0.0 ! ! A10 A(9,2,14) 109.7826 -DE/DX = 0.0 ! ! A11 A(9,2,17) 108.8342 -DE/DX = 0.0 ! ! A12 A(14,2,17) 112.5825 -DE/DX = 0.0 ! ! A13 A(4,3,11) 106.0766 -DE/DX = 0.0 ! ! A14 A(4,3,13) 111.069 -DE/DX = 0.0 ! ! A15 A(4,3,15) 108.2596 -DE/DX = 0.0 ! ! A16 A(11,3,13) 109.7826 -DE/DX = 0.0 ! ! A17 A(11,3,15) 108.8347 -DE/DX = 0.0 ! ! A18 A(13,3,15) 112.5825 -DE/DX = 0.0 ! ! A19 A(1,4,3) 109.3728 -DE/DX = 0.0 ! ! A20 A(1,4,7) 110.8463 -DE/DX = 0.0 ! ! A21 A(1,4,8) 110.98 -DE/DX = 0.0 ! ! A22 A(3,4,7) 109.5385 -DE/DX = 0.0 ! ! A23 A(3,4,8) 109.2237 -DE/DX = 0.0 ! ! A24 A(7,4,8) 106.8329 -DE/DX = 0.0 ! ! A25 A(2,9,10) 109.3557 -DE/DX = 0.0 ! ! A26 A(2,9,11) 109.5188 -DE/DX = 0.0 ! ! A27 A(2,9,19) 113.7502 -DE/DX = 0.0 ! ! A28 A(10,9,11) 111.9964 -DE/DX = 0.0 ! ! A29 A(10,9,19) 107.2746 -DE/DX = 0.0 ! ! A30 A(11,9,19) 104.9216 -DE/DX = 0.0 ! ! A31 A(3,11,9) 109.5188 -DE/DX = 0.0 ! ! A32 A(3,11,12) 109.3555 -DE/DX = 0.0 ! ! A33 A(3,11,20) 113.7509 -DE/DX = 0.0 ! ! A34 A(9,11,12) 111.9965 -DE/DX = 0.0 ! ! A35 A(9,11,20) 104.9214 -DE/DX = 0.0 ! ! A36 A(12,11,20) 107.2742 -DE/DX = 0.0 ! ! A37 A(3,15,16) 121.5123 -DE/DX = 0.0 ! ! A38 A(3,15,17) 114.4405 -DE/DX = 0.0 ! ! A39 A(16,15,17) 124.0472 -DE/DX = 0.0 ! ! A40 A(2,17,15) 114.4404 -DE/DX = 0.0 ! ! A41 A(2,17,18) 121.5123 -DE/DX = 0.0 ! ! A42 A(15,17,18) 124.0472 -DE/DX = 0.0 ! ! A43 A(9,19,21) 108.7576 -DE/DX = 0.0 ! ! A44 A(11,20,21) 108.7575 -DE/DX = 0.0 ! ! A45 A(19,21,20) 108.0349 -DE/DX = 0.0 ! ! A46 A(19,21,22) 110.5273 -DE/DX = 0.0 ! ! A47 A(19,21,23) 108.8077 -DE/DX = 0.0 ! ! A48 A(20,21,22) 110.5277 -DE/DX = 0.0 ! ! A49 A(20,21,23) 108.8075 -DE/DX = 0.0 ! ! A50 A(22,21,23) 110.0783 -DE/DX = 0.0 ! ! D1 D(4,1,2,9) -61.9714 -DE/DX = 0.0 ! ! D2 D(4,1,2,14) 178.7874 -DE/DX = 0.0 ! ! D3 D(4,1,2,17) 54.7001 -DE/DX = 0.0 ! ! D4 D(5,1,2,9) 59.7 -DE/DX = 0.0 ! ! D5 D(5,1,2,14) -59.5412 -DE/DX = 0.0 ! ! D6 D(5,1,2,17) 176.3715 -DE/DX = 0.0 ! ! D7 D(6,1,2,9) 176.3902 -DE/DX = 0.0 ! ! D8 D(6,1,2,14) 57.1489 -DE/DX = 0.0 ! ! D9 D(6,1,2,17) -66.9384 -DE/DX = 0.0 ! ! D10 D(2,1,4,3) 0.0008 -DE/DX = 0.0 ! ! D11 D(2,1,4,7) 120.8807 -DE/DX = 0.0 ! ! D12 D(2,1,4,8) -120.572 -DE/DX = 0.0 ! ! D13 D(5,1,4,3) -120.8787 -DE/DX = 0.0 ! ! D14 D(5,1,4,7) 0.0011 -DE/DX = 0.0 ! ! D15 D(5,1,4,8) 118.5485 -DE/DX = 0.0 ! ! D16 D(6,1,4,3) 120.5741 -DE/DX = 0.0 ! ! D17 D(6,1,4,7) -118.546 -DE/DX = 0.0 ! ! D18 D(6,1,4,8) 0.0013 -DE/DX = 0.0 ! ! D19 D(1,2,9,10) -61.0065 -DE/DX = 0.0 ! ! D20 D(1,2,9,11) 62.0673 -DE/DX = 0.0 ! ! D21 D(1,2,9,19) 179.0971 -DE/DX = 0.0 ! ! D22 D(14,2,9,10) 59.0761 -DE/DX = 0.0 ! ! D23 D(14,2,9,11) -177.8502 -DE/DX = 0.0 ! ! D24 D(14,2,9,19) -60.8204 -DE/DX = 0.0 ! ! D25 D(17,2,9,10) -177.2911 -DE/DX = 0.0 ! ! D26 D(17,2,9,11) -54.2173 -DE/DX = 0.0 ! ! D27 D(17,2,9,19) 62.8125 -DE/DX = 0.0 ! ! D28 D(1,2,17,15) -57.7489 -DE/DX = 0.0 ! ! D29 D(1,2,17,18) 122.3 -DE/DX = 0.0 ! ! D30 D(9,2,17,15) 57.1266 -DE/DX = 0.0 ! ! D31 D(9,2,17,18) -122.8245 -DE/DX = 0.0 ! ! D32 D(14,2,17,15) 179.075 -DE/DX = 0.0 ! ! D33 D(14,2,17,18) -0.8761 -DE/DX = 0.0 ! ! D34 D(11,3,4,1) 61.9705 -DE/DX = 0.0 ! ! D35 D(11,3,4,7) -59.7011 -DE/DX = 0.0 ! ! D36 D(11,3,4,8) -176.3913 -DE/DX = 0.0 ! ! D37 D(13,3,4,1) -178.7883 -DE/DX = 0.0 ! ! D38 D(13,3,4,7) 59.5401 -DE/DX = 0.0 ! ! D39 D(13,3,4,8) -57.1501 -DE/DX = 0.0 ! ! D40 D(15,3,4,1) -54.7013 -DE/DX = 0.0 ! ! D41 D(15,3,4,7) -176.3729 -DE/DX = 0.0 ! ! D42 D(15,3,4,8) 66.937 -DE/DX = 0.0 ! ! D43 D(4,3,11,9) -62.0687 -DE/DX = 0.0 ! ! D44 D(4,3,11,12) 61.005 -DE/DX = 0.0 ! ! D45 D(4,3,11,20) -179.0988 -DE/DX = 0.0 ! ! D46 D(13,3,11,9) 177.8489 -DE/DX = 0.0 ! ! D47 D(13,3,11,12) -59.0774 -DE/DX = 0.0 ! ! D48 D(13,3,11,20) 60.8189 -DE/DX = 0.0 ! ! D49 D(15,3,11,9) 54.2156 -DE/DX = 0.0 ! ! D50 D(15,3,11,12) 177.2894 -DE/DX = 0.0 ! ! D51 D(15,3,11,20) -62.8144 -DE/DX = 0.0 ! ! D52 D(4,3,15,16) -122.2998 -DE/DX = 0.0 ! ! D53 D(4,3,15,17) 57.7489 -DE/DX = 0.0 ! ! D54 D(11,3,15,16) 122.8249 -DE/DX = 0.0 ! ! D55 D(11,3,15,17) -57.1265 -DE/DX = 0.0 ! ! D56 D(13,3,15,16) 0.876 -DE/DX = 0.0 ! ! D57 D(13,3,15,17) -179.0753 -DE/DX = 0.0 ! ! D58 D(2,9,11,3) 0.0012 -DE/DX = 0.0 ! ! D59 D(2,9,11,12) -121.4948 -DE/DX = 0.0 ! ! D60 D(2,9,11,20) 122.46 -DE/DX = 0.0 ! ! D61 D(10,9,11,3) 121.4974 -DE/DX = 0.0 ! ! D62 D(10,9,11,12) 0.0014 -DE/DX = 0.0 ! ! D63 D(10,9,11,20) -116.0438 -DE/DX = 0.0 ! ! D64 D(19,9,11,3) -122.4569 -DE/DX = 0.0 ! ! D65 D(19,9,11,12) 116.0471 -DE/DX = 0.0 ! ! D66 D(19,9,11,20) 0.0019 -DE/DX = 0.0 ! ! D67 D(2,9,19,21) -106.8099 -DE/DX = 0.0 ! ! D68 D(10,9,19,21) 132.1232 -DE/DX = 0.0 ! ! D69 D(11,9,19,21) 12.8615 -DE/DX = 0.0 ! ! D70 D(3,11,20,21) 106.8071 -DE/DX = 0.0 ! ! D71 D(9,11,20,21) -12.8646 -DE/DX = 0.0 ! ! D72 D(12,11,20,21) -132.1262 -DE/DX = 0.0 ! ! D73 D(3,15,17,2) 0.0002 -DE/DX = 0.0 ! ! D74 D(3,15,17,18) 179.9498 -DE/DX = 0.0 ! ! D75 D(16,15,17,2) -179.9498 -DE/DX = 0.0 ! ! D76 D(16,15,17,18) -0.0001 -DE/DX = 0.0 ! ! D77 D(9,19,21,20) -21.4764 -DE/DX = 0.0 ! ! D78 D(9,19,21,22) 99.5675 -DE/DX = 0.0 ! ! D79 D(9,19,21,23) -139.4498 -DE/DX = 0.0 ! ! D80 D(11,20,21,19) 21.4777 -DE/DX = 0.0 ! ! D81 D(11,20,21,22) -99.5659 -DE/DX = 0.0 ! ! D82 D(11,20,21,23) 139.4512 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.354043 -0.258306 -0.020516 2 6 0 -3.659964 0.258848 0.651946 3 6 0 -3.660156 -2.330262 0.653842 4 6 0 -2.354151 -1.814285 -0.019366 5 1 0 -2.289234 0.131471 -1.044366 6 1 0 -1.489246 0.133783 0.523108 7 1 0 -2.289377 -2.205586 -1.042636 8 1 0 -1.489421 -2.205690 0.524857 9 6 0 -4.827960 -0.259361 -0.224202 10 1 0 -4.732364 0.150800 -1.237199 11 6 0 -4.828063 -1.813167 -0.223078 12 1 0 -4.732498 -2.224808 -1.235477 13 1 0 -3.679198 -3.423484 0.688705 14 1 0 -3.678849 1.352122 0.685209 15 6 0 -3.765293 -1.704069 2.024979 16 1 0 -3.834969 -2.311796 2.923100 17 6 0 -3.765193 -0.365321 2.023998 18 1 0 -3.834778 0.243731 2.921228 19 8 0 -6.116349 0.108000 0.261219 20 8 0 -6.116519 -2.179650 0.262832 21 6 0 -6.736723 -1.035392 0.814277 22 1 0 -6.640180 -1.034623 1.909775 23 1 0 -7.795902 -1.035517 0.529638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.557268 0.000000 3 C 2.540412 2.589111 0.000000 4 C 1.555979 2.540411 1.557270 0.000000 5 H 1.097449 2.184628 3.289904 2.200183 0.000000 6 H 1.094137 2.178132 3.286557 2.199388 1.759818 7 H 2.200184 3.289917 2.184632 1.097449 2.337058 8 H 2.199388 3.286542 2.178129 1.094137 2.926514 9 C 2.482287 1.549319 2.534435 2.929074 2.696395 10 H 2.702609 2.174991 3.298688 3.316711 2.450805 11 C 2.929061 2.534436 1.549317 2.482285 3.301785 12 H 3.316671 3.298673 2.174986 2.702589 3.399723 13 H 3.503909 3.682565 1.093943 2.201507 4.192045 14 H 2.201507 1.093943 3.682565 3.503909 2.532280 15 C 2.875049 2.397781 1.511022 2.486526 3.868958 16 H 3.882633 3.434672 2.276056 3.331432 4.909138 17 C 2.486531 1.511022 2.397782 2.875043 3.440947 18 H 3.331438 2.276056 3.434672 3.882625 4.257610 19 O 3.790581 2.491836 3.483126 4.234152 4.043750 20 O 4.234155 3.483151 2.491845 3.790585 4.658128 21 C 4.528645 3.341833 3.341810 4.528639 4.959463 22 H 4.764416 3.483803 3.483762 4.764399 5.386785 23 H 5.524540 4.335472 4.335457 5.524539 5.844889 6 7 8 9 10 6 H 0.000000 7 H 2.926502 0.000000 8 H 2.339473 1.759819 0.000000 9 C 3.443841 3.301822 3.936385 0.000000 10 H 3.690093 3.399794 4.378878 1.097057 0.000000 11 C 3.936382 2.696405 3.443837 1.553806 2.212412 12 H 4.378842 2.450796 3.690080 2.212413 2.375609 13 H 4.180605 2.532276 2.510975 3.487797 4.194493 14 H 2.510973 4.192060 4.180590 2.178155 2.499744 15 C 3.288420 3.440946 2.771567 2.876674 3.875251 16 H 4.152497 4.257604 3.356252 3.886390 4.917091 17 C 2.771590 3.868961 3.288392 2.488997 3.440525 18 H 3.356277 4.909139 4.152464 3.336651 4.255210 19 O 4.634580 4.658159 5.179878 1.424969 2.040221 20 O 5.179901 4.043753 4.634584 2.363281 3.097899 21 C 5.384029 4.959473 5.384008 2.307388 3.103717 22 H 5.460782 5.386778 5.460743 2.905001 3.866320 23 H 6.414141 5.844906 6.414127 3.159014 3.730190 11 12 13 14 15 11 C 0.000000 12 H 1.097056 0.000000 13 H 2.178155 2.499748 0.000000 14 H 3.487797 4.194477 4.775607 0.000000 15 C 2.489004 3.440527 2.179318 3.338077 0.000000 16 H 3.336660 4.255218 2.500527 4.296140 1.086650 17 C 2.876683 3.875249 3.338078 2.179317 1.338749 18 H 3.886400 4.917091 4.296141 2.500526 2.145231 19 O 2.363283 3.097925 4.312056 2.769299 3.452811 20 O 1.424969 2.040216 2.769300 4.312082 2.976508 21 C 2.307384 3.103726 3.881650 3.881685 3.277548 22 H 2.904989 3.866316 3.995633 3.995697 2.954049 23 H 3.159016 3.730212 4.761820 4.761843 4.350725 16 17 18 19 20 16 H 0.000000 17 C 2.145231 0.000000 18 H 2.555527 1.086650 0.000000 19 O 4.259779 2.976468 3.507084 0.000000 20 O 3.507129 3.452859 4.259834 2.287651 0.000000 21 C 3.807429 3.277562 3.807451 1.413535 1.413532 22 H 3.244565 2.954076 3.244612 2.073095 2.073097 23 H 4.800680 4.350735 4.800695 2.049531 2.049525 21 22 23 21 C 0.000000 22 H 1.099744 0.000000 23 H 1.096758 1.800131 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 -2.034373 -0.777965 -0.570732 2 6 0 -0.731386 -1.294557 0.107827 3 6 0 -0.731364 1.294554 0.107888 4 6 0 -2.034366 0.778014 -0.570684 5 1 0 -2.094659 -1.168473 -1.594579 6 1 0 -2.901525 -1.169725 -0.030633 7 1 0 -2.094670 1.168586 -1.594506 8 1 0 -2.901504 1.169748 -0.030543 9 6 0 0.440414 -0.776894 -0.763549 10 1 0 0.349295 -1.187779 -1.776665 11 6 0 0.440416 0.776913 -0.763526 12 1 0 0.349274 1.187830 -1.776627 13 1 0 -0.712543 2.387801 0.142059 14 1 0 -0.712580 -2.387806 0.141948 15 6 0 -0.632211 0.669339 1.479917 16 1 0 -0.566519 1.277707 2.377904 17 6 0 -0.632225 -0.669409 1.479886 18 1 0 -0.566543 -1.277820 2.377844 19 8 0 1.726682 -1.143826 -0.272212 20 8 0 1.726703 1.143825 -0.272221 21 6 0 2.344549 -0.000002 0.282754 22 1 0 2.243195 -0.000001 1.377817 23 1 0 3.404968 -0.000010 0.002770 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0406877 1.1622975 1.0592406 ********************************************************************** 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14800 -19.14800 -10.27034 -10.23773 -10.23754 Alpha occ. eigenvalues -- -10.19232 -10.19229 -10.18888 -10.18870 -10.18219 Alpha occ. eigenvalues -- -10.18134 -1.07900 -0.98864 -0.86326 -0.75195 Alpha occ. eigenvalues -- -0.75089 -0.74210 -0.63941 -0.61384 -0.59422 Alpha occ. eigenvalues -- -0.59284 -0.52868 -0.49917 -0.49711 -0.48278 Alpha occ. eigenvalues -- -0.46344 -0.43817 -0.42541 -0.41012 -0.40008 Alpha occ. eigenvalues -- -0.39243 -0.38053 -0.37714 -0.34871 -0.34494 Alpha occ. eigenvalues -- -0.32557 -0.30906 -0.30232 -0.26194 -0.25765 Alpha occ. eigenvalues -- -0.23218 Alpha virt. eigenvalues -- 0.01747 0.07617 0.09739 0.11676 0.12680 Alpha virt. eigenvalues -- 0.13942 0.14529 0.14550 0.16194 0.16358 Alpha virt. eigenvalues -- 0.16520 0.18413 0.18544 0.19513 0.20679 Alpha virt. eigenvalues -- 0.21161 0.22474 0.22840 0.23841 0.23983 Alpha virt. eigenvalues -- 0.25682 0.28436 0.31690 0.34493 0.41231 Alpha virt. eigenvalues -- 0.41458 0.48269 0.50701 0.52716 0.53560 Alpha virt. eigenvalues -- 0.54080 0.55994 0.56469 0.58144 0.59631 Alpha virt. eigenvalues -- 0.60763 0.61680 0.63709 0.63901 0.65524 Alpha virt. eigenvalues -- 0.68625 0.68655 0.70833 0.73029 0.75259 Alpha virt. eigenvalues -- 0.79419 0.80298 0.81774 0.82567 0.83885 Alpha virt. eigenvalues -- 0.84188 0.85425 0.85602 0.85728 0.87661 Alpha virt. eigenvalues -- 0.88861 0.88950 0.89936 0.91902 0.93155 Alpha virt. eigenvalues -- 0.94839 0.96236 0.96405 0.97722 1.00864 Alpha virt. eigenvalues -- 1.07007 1.10732 1.10840 1.14720 1.17860 Alpha virt. eigenvalues -- 1.19558 1.21593 1.27200 1.28479 1.30088 Alpha virt. eigenvalues -- 1.38527 1.39304 1.47963 1.49597 1.50325 Alpha virt. eigenvalues -- 1.56646 1.61879 1.63617 1.68134 1.70706 Alpha virt. eigenvalues -- 1.70786 1.71253 1.74657 1.74988 1.76173 Alpha virt. eigenvalues -- 1.79894 1.83462 1.85149 1.86530 1.87803 Alpha virt. eigenvalues -- 1.92831 1.95743 1.95929 1.99932 2.01307 Alpha virt. eigenvalues -- 2.02660 2.04321 2.04576 2.05992 2.11050 Alpha virt. eigenvalues -- 2.11796 2.13719 2.21859 2.22234 2.24537 Alpha virt. eigenvalues -- 2.25094 2.28206 2.28517 2.31064 2.36417 Alpha virt. eigenvalues -- 2.41737 2.42058 2.44679 2.45427 2.48378 Alpha virt. eigenvalues -- 2.49438 2.54686 2.58989 2.63036 2.66728 Alpha virt. eigenvalues -- 2.67462 2.69678 2.69986 2.70300 2.74316 Alpha virt. eigenvalues -- 2.81971 2.84354 2.87859 2.88833 2.93728 Alpha virt. eigenvalues -- 2.97039 3.14581 4.02867 4.18226 4.20414 Alpha virt. eigenvalues -- 4.27530 4.29375 4.41846 4.42206 4.56475 Alpha virt. eigenvalues -- 4.57010 4.72382 4.98117 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.14800 -19.14800 -10.27034 -10.23773 -10.23754 1 1 C 1S -0.00002 0.00003 -0.00002 -0.00007 -0.00008 2 2S -0.00010 0.00011 -0.00006 -0.00018 -0.00024 3 2PX -0.00003 0.00003 -0.00001 -0.00010 -0.00014 4 2PY 0.00001 0.00002 -0.00003 -0.00002 0.00004 5 2PZ 0.00002 -0.00001 0.00004 0.00008 0.00003 6 3S 0.00062 -0.00053 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-0.002562 15 C -0.030771 -0.045469 0.360506 -0.029883 0.000968 0.002201 16 H -0.000116 0.005446 -0.042708 0.003026 0.000018 -0.000009 17 C -0.029883 0.360504 -0.045469 -0.030771 0.005205 -0.004543 18 H 0.003026 -0.042708 0.005446 -0.000116 -0.000170 0.000506 19 O 0.002811 -0.049862 0.000023 0.000215 0.000069 -0.000061 20 O 0.000215 0.000024 -0.049861 0.002811 0.000001 0.000001 21 C -0.000047 0.000408 0.000408 -0.000047 -0.000008 0.000002 22 H -0.000086 0.002649 0.002649 -0.000086 -0.000003 0.000001 23 H 0.000014 -0.000444 -0.000444 0.000014 0.000000 0.000000 7 8 9 10 11 12 1 C -0.032473 -0.030269 -0.033795 0.000160 -0.016249 0.000491 2 C 0.001133 0.001518 0.343220 -0.064674 -0.048107 0.002838 3 C -0.036318 -0.025572 -0.048107 0.002838 0.343218 -0.064674 4 C 0.360620 0.367222 -0.016249 0.000491 -0.033794 0.000160 5 H -0.008683 0.004279 -0.005205 0.006535 0.001435 -0.000441 6 H 0.004279 -0.009863 0.003783 -0.000230 0.000220 0.000020 7 H 0.605967 -0.036783 0.001435 -0.000441 -0.005205 0.006535 8 H -0.036783 0.583398 0.000220 0.000020 0.003783 -0.000230 9 C 0.001435 0.000220 4.892630 0.365725 0.331143 -0.034798 10 H -0.000441 0.000020 0.365725 0.627301 -0.034799 -0.005568 11 C -0.005205 0.003783 0.331143 -0.034799 4.892629 0.365726 12 H 0.006535 -0.000230 -0.034798 -0.005568 0.365726 0.627299 13 H -0.001859 -0.002562 0.005480 -0.000193 -0.037270 -0.003932 14 H -0.000157 -0.000133 -0.037270 -0.003932 0.005480 -0.000193 15 C 0.005205 -0.004543 -0.028431 0.000872 -0.026687 0.005960 16 H -0.000170 0.000506 0.000063 0.000019 0.002309 -0.000173 17 C 0.000968 0.002201 -0.026688 0.005960 -0.028432 0.000872 18 H 0.000018 -0.000009 0.002309 -0.000173 0.000063 0.000019 19 O 0.000001 0.000001 0.246286 -0.041649 -0.036360 0.002296 20 O 0.000069 -0.000061 -0.036361 0.002296 0.246287 -0.041649 21 C -0.000008 0.000002 -0.059602 0.006308 -0.059601 0.006309 22 H -0.000003 0.000001 0.001236 -0.000527 0.001235 -0.000527 23 H 0.000000 0.000000 0.003252 0.000260 0.003253 0.000260 13 14 15 16 17 18 1 C 0.005288 -0.036562 -0.030771 -0.000116 -0.029883 0.003026 2 C 0.000148 0.369219 -0.045469 0.005446 0.360504 -0.042708 3 C 0.369219 0.000148 0.360506 -0.042708 -0.045469 0.005446 4 C -0.036562 0.005288 -0.029883 0.003026 -0.030771 -0.000116 5 H -0.000157 -0.001858 0.000968 0.000018 0.005205 -0.000170 6 H -0.000133 -0.002562 0.002201 -0.000009 -0.004543 0.000506 7 H -0.001859 -0.000157 0.005205 -0.000170 0.000968 0.000018 8 H -0.002562 -0.000133 -0.004543 0.000506 0.002201 -0.000009 9 C 0.005480 -0.037270 -0.028431 0.000063 -0.026688 0.002309 10 H -0.000193 -0.003932 0.000872 0.000019 0.005960 -0.000173 11 C -0.037270 0.005480 -0.026687 0.002309 -0.028432 0.000063 12 H -0.003932 -0.000193 0.005960 -0.000173 0.000872 0.000019 13 H 0.606830 0.000001 -0.036686 -0.005661 0.006232 -0.000137 14 H 0.000001 0.606830 0.006232 -0.000137 -0.036686 -0.005661 15 C -0.036686 0.006232 4.941697 0.367828 0.664726 -0.047095 16 H -0.005661 -0.000137 0.367828 0.592201 -0.047095 -0.006758 17 C 0.006232 -0.036686 0.664726 -0.047095 4.941697 0.367828 18 H -0.000137 -0.005661 -0.047095 -0.006758 0.367828 0.592201 19 O -0.000065 0.000432 -0.000936 -0.000027 0.005344 0.000132 20 O 0.000432 -0.000065 0.005344 0.000132 -0.000935 -0.000027 21 C -0.000365 -0.000365 0.001171 -0.000082 0.001171 -0.000082 22 H 0.000090 0.000090 0.001423 0.000313 0.001422 0.000313 23 H -0.000004 -0.000004 0.000368 -0.000003 0.000368 -0.000003 19 20 21 22 23 1 C 0.002811 0.000215 -0.000047 -0.000086 0.000014 2 C -0.049862 0.000024 0.000408 0.002649 -0.000444 3 C 0.000023 -0.049861 0.000408 0.002649 -0.000444 4 C 0.000215 0.002811 -0.000047 -0.000086 0.000014 5 H 0.000069 0.000001 -0.000008 -0.000003 0.000000 6 H -0.000061 0.000001 0.000002 0.000001 0.000000 7 H 0.000001 0.000069 -0.000008 -0.000003 0.000000 8 H 0.000001 -0.000061 0.000002 0.000001 0.000000 9 C 0.246286 -0.036361 -0.059602 0.001236 0.003252 10 H -0.041649 0.002296 0.006308 -0.000527 0.000260 11 C -0.036360 0.246287 -0.059601 0.001235 0.003253 12 H 0.002296 -0.041649 0.006309 -0.000527 0.000260 13 H -0.000065 0.000432 -0.000365 0.000090 -0.000004 14 H 0.000432 -0.000065 -0.000365 0.000090 -0.000004 15 C -0.000936 0.005344 0.001171 0.001423 0.000368 16 H -0.000027 0.000132 -0.000082 0.000313 -0.000003 17 C 0.005344 -0.000935 0.001171 0.001422 0.000368 18 H 0.000132 -0.000027 -0.000082 0.000313 -0.000003 19 O 8.247641 -0.048661 0.264796 -0.049626 -0.034085 20 O -0.048661 8.247635 0.264798 -0.049625 -0.034085 21 C 0.264796 0.264798 4.639604 0.358832 0.364983 22 H -0.049626 -0.049625 0.358832 0.673620 -0.069858 23 H -0.034085 -0.034085 0.364983 -0.069858 0.627352 Mulliken charges: 1 1 C -0.276459 2 C -0.147984 3 C -0.147984 4 C -0.276459 5 H 0.135870 6 H 0.146875 7 H 0.135870 8 H 0.146875 9 C 0.129724 10 H 0.133401 11 C 0.129724 12 H 0.133402 13 H 0.131865 14 H 0.131865 15 C -0.113998 16 H 0.131077 17 C -0.113996 18 H 0.131078 19 O -0.508717 20 O -0.508715 21 C 0.211413 22 H 0.126467 23 H 0.138806 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006286 2 C -0.016118 3 C -0.016119 4 C 0.006286 9 C 0.263125 11 C 0.263126 15 C 0.017079 17 C 0.017081 19 O -0.508717 20 O -0.508715 21 C 0.476685 Electronic spatial extent (au): = 1343.1038 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6754 Y= 0.0000 Z= 0.0881 Tot= 1.6777 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8810 YY= -66.7229 ZZ= -62.1816 XY= 0.0000 XZ= 1.9487 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9525 YY= -1.7944 ZZ= 2.7469 XY= 0.0000 XZ= 1.9487 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 21.3698 YYY= -0.0001 ZZZ= -1.2827 XYY= -6.8158 XXY= -0.0002 XXZ= 3.2841 XZZ= 5.0456 YZZ= 0.0001 YYZ= 1.6155 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -894.7028 YYYY= -445.6100 ZZZZ= -349.6682 XXXY= -0.0003 XXXZ= 5.4138 YYYX= 0.0004 YYYZ= -0.0003 ZZZX= -2.3190 ZZZY= 0.0000 XXYY= -250.0532 XXZZ= -222.8157 YYZZ= -128.5712 XXYZ= 0.0002 YYXZ= -0.8283 ZZXY= -0.0001 N-N= 6.749066261647D+02 E-N=-2.515053782192D+03 KE= 4.960199755409D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.148004 29.025978 2 O -19.147999 29.025869 3 O -10.270338 15.888441 4 O -10.237730 15.886682 5 O -10.237544 15.894772 6 O -10.192321 15.894564 7 O -10.192293 15.885559 8 O -10.188883 15.882878 9 O -10.188703 15.889439 10 O -10.182187 15.875087 11 O -10.181336 15.888670 12 O -1.079004 2.271091 13 O -0.988643 2.734628 14 O -0.863257 1.364114 15 O -0.751948 1.611600 16 O -0.750885 1.498670 17 O -0.742102 1.487952 18 O -0.639410 1.697249 19 O -0.613844 1.655556 20 O -0.594222 1.496207 21 O -0.592836 1.385347 22 O -0.528678 1.004352 23 O -0.499175 1.573286 24 O -0.497108 1.188452 25 O -0.482779 1.455074 26 O -0.463443 1.149506 27 O -0.438168 1.470878 28 O -0.425411 1.185421 29 O -0.410118 1.247951 30 O -0.400080 1.349450 31 O -0.392427 1.552675 32 O -0.380534 1.272571 33 O -0.377141 1.418577 34 O -0.348714 1.567188 35 O -0.344939 1.574099 36 O -0.325571 2.237088 37 O -0.309059 1.459702 38 O -0.302317 1.580022 39 O -0.261941 1.612205 40 O -0.257652 2.138167 41 O -0.232181 1.732968 42 V 0.017470 1.384898 43 V 0.076171 0.907067 44 V 0.097385 1.288848 45 V 0.116761 0.925706 46 V 0.126804 1.647532 47 V 0.139418 1.036993 48 V 0.145294 1.227534 49 V 0.145501 1.326050 50 V 0.161939 1.279272 51 V 0.163583 1.437120 52 V 0.165199 1.462194 53 V 0.184129 1.231464 54 V 0.185444 1.244470 55 V 0.195132 1.330529 56 V 0.206792 1.720923 57 V 0.211610 1.642425 58 V 0.224739 1.678891 59 V 0.228396 1.345006 60 V 0.238405 2.262705 61 V 0.239835 1.342936 62 V 0.256816 1.671846 63 V 0.284357 1.908815 64 V 0.316901 2.134024 65 V 0.344926 1.940992 66 V 0.412314 2.084151 67 V 0.414580 2.306829 68 V 0.482693 1.591793 69 V 0.507010 2.120538 70 V 0.527164 1.955141 71 V 0.535601 1.884544 72 V 0.540798 2.627002 73 V 0.559943 2.117041 74 V 0.564685 2.336904 75 V 0.581442 1.864691 76 V 0.596312 2.428202 77 V 0.607634 2.275309 78 V 0.616797 2.488707 79 V 0.637086 2.072864 80 V 0.639006 2.727390 81 V 0.655241 2.555912 82 V 0.686248 2.595891 83 V 0.686549 2.258098 84 V 0.708335 2.306678 85 V 0.730287 2.110505 86 V 0.752589 2.250408 87 V 0.794190 2.417481 88 V 0.802983 2.483148 89 V 0.817738 2.356044 90 V 0.825673 2.815878 91 V 0.838850 2.570426 92 V 0.841881 2.706109 93 V 0.854249 2.520591 94 V 0.856024 2.398283 95 V 0.857284 2.699939 96 V 0.876614 2.743622 97 V 0.888610 2.396608 98 V 0.889500 2.818866 99 V 0.899358 2.612435 100 V 0.919023 2.545507 101 V 0.931548 2.697234 102 V 0.948392 2.792773 103 V 0.962358 2.762708 104 V 0.964049 2.503742 105 V 0.977223 2.597605 106 V 1.008643 2.595915 107 V 1.070069 2.655764 108 V 1.107316 2.604105 109 V 1.108403 2.749575 110 V 1.147202 2.600382 111 V 1.178598 2.470602 112 V 1.195583 2.769837 113 V 1.215934 2.252885 114 V 1.272005 2.385674 115 V 1.284792 2.421368 116 V 1.300879 2.671124 117 V 1.385274 2.960370 118 V 1.393039 2.854088 119 V 1.479626 2.625837 120 V 1.495971 2.645313 121 V 1.503248 2.698775 122 V 1.566465 2.836015 123 V 1.618787 2.806168 124 V 1.636165 2.820496 125 V 1.681342 2.894474 126 V 1.707063 3.007276 127 V 1.707862 2.953002 128 V 1.712531 3.023378 129 V 1.746573 3.099277 130 V 1.749883 3.004563 131 V 1.761733 3.038214 132 V 1.798944 3.075327 133 V 1.834617 3.160424 134 V 1.851491 3.053068 135 V 1.865302 3.147533 136 V 1.878027 3.566521 137 V 1.928308 3.416689 138 V 1.957435 3.268098 139 V 1.959291 3.421993 140 V 1.999321 3.447027 141 V 2.013071 3.952875 142 V 2.026601 3.614265 143 V 2.043208 3.410282 144 V 2.045763 3.629239 145 V 2.059921 3.704475 146 V 2.110503 3.472697 147 V 2.117960 3.452021 148 V 2.137187 3.626202 149 V 2.218586 3.817085 150 V 2.222345 3.630896 151 V 2.245368 3.718398 152 V 2.250940 3.954284 153 V 2.282064 3.635577 154 V 2.285167 3.656073 155 V 2.310644 3.676157 156 V 2.364173 3.797313 157 V 2.417372 3.754905 158 V 2.420579 3.906936 159 V 2.446787 3.920771 160 V 2.454273 3.866001 161 V 2.483784 3.936187 162 V 2.494379 3.967508 163 V 2.546862 4.033788 164 V 2.589886 4.107258 165 V 2.630360 4.334967 166 V 2.667282 4.166695 167 V 2.674616 4.225479 168 V 2.696778 4.184090 169 V 2.699856 4.172213 170 V 2.702999 4.205268 171 V 2.743157 4.380076 172 V 2.819706 4.336332 173 V 2.843540 4.520621 174 V 2.878589 4.677369 175 V 2.888331 4.567136 176 V 2.937283 4.677535 177 V 2.970389 4.504518 178 V 3.145814 5.105370 179 V 4.028668 10.807892 180 V 4.182259 10.211087 181 V 4.204135 10.679780 182 V 4.275298 10.184720 183 V 4.293749 10.399078 184 V 4.418463 10.691719 185 V 4.422060 10.511258 186 V 4.564749 10.565205 187 V 4.570098 10.684283 188 V 4.723816 11.154862 189 V 4.981174 11.893040 Total kinetic energy from orbitals= 4.960199755409D+02 1|1| IMPERIAL COLLEGE-CHWS-267|FOpt|RB3LYP|6-31G(d)|C9H12O2|JHT114|08- Feb-2018|0||# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid= ultrafine pop=full gfprint||Title Card Required||0,1|C,-2.3540433248,- 0.2583063118,-0.0205161077|C,-3.659964433,0.2588477401,0.6519463067|C, -3.6601556903,-2.33026237,0.6538422505|C,-2.3541514864,-1.8142848641,- 0.0193656822|H,-2.2892342449,0.1314712415,-1.0443656288|H,-1.489245967 8,0.1337827153,0.523108144|H,-2.2893765893,-2.2055864845,-1.0426356956 |H,-1.4894207374,-2.2056896417,0.5248571892|C,-4.8279595395,-0.2593608 795,-0.2242017529|H,-4.7323643038,0.1508003188,-1.2371988384|C,-4.8280 631188,-1.813166734,-0.2230778044|H,-4.7324983551,-2.2248079899,-1.235 4766672|H,-3.6791983675,-3.4234838147,0.6887052137|H,-3.6788486236,1.3 52121774,0.6852085824|C,-3.7652933416,-1.7040691786,2.0249786836|H,-3. 8349694457,-2.3117957435,2.9230998109|C,-3.7651925448,-0.3653207226,2. 0239984992|H,-3.8347784105,0.2437307524,2.9212284919|O,-6.1163492744,0 .1080003589,0.2612194447|O,-6.1165189621,-2.1796504016,0.2628320956|C, -6.7367230407,-1.0353918608,0.8142768032|H,-6.6401800575,-1.0346226192 ,1.9097749521|H,-7.7959015206,-1.0355167544,0.5296377095||Version=EM64 W-G09RevD.01|State=1-A|HF=-500.5857096|RMSD=6.115e-009|RMSF=2.686e-005 |Dipole=0.659004,-0.0000272,0.0375677|Quadrupole=-0.6953876,-1.3340899 ,2.0294774,-0.0010844,-1.4608358,0.0024613|PG=C01 [X(C9H12O2)]||@ FRICTION IS A DRAG, AND ENTROPY AIN'T WHAT IT USED TO BE. Job cpu time: 0 days 0 hours 7 minutes 7.0 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 08 09:48:02 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,24=100,25=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=3,18=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:\Y3T1\Computational - Transition State\Exercise 2\jht_endo_pdt_DFT_ex2.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.3540433248,-0.2583063118,-0.0205161077 C,0,-3.659964433,0.2588477401,0.6519463067 C,0,-3.6601556903,-2.33026237,0.6538422505 C,0,-2.3541514864,-1.8142848641,-0.0193656822 H,0,-2.2892342449,0.1314712415,-1.0443656288 H,0,-1.4892459678,0.1337827153,0.523108144 H,0,-2.2893765893,-2.2055864845,-1.0426356956 H,0,-1.4894207374,-2.2056896417,0.5248571892 C,0,-4.8279595395,-0.2593608795,-0.2242017529 H,0,-4.7323643038,0.1508003188,-1.2371988384 C,0,-4.8280631188,-1.813166734,-0.2230778044 H,0,-4.7324983551,-2.2248079899,-1.2354766672 H,0,-3.6791983675,-3.4234838147,0.6887052137 H,0,-3.6788486236,1.352121774,0.6852085824 C,0,-3.7652933416,-1.7040691786,2.0249786836 H,0,-3.8349694457,-2.3117957435,2.9230998109 C,0,-3.7651925448,-0.3653207226,2.0239984992 H,0,-3.8347784105,0.2437307524,2.9212284919 O,0,-6.1163492744,0.1080003589,0.2612194447 O,0,-6.1165189621,-2.1796504016,0.2628320956 C,0,-6.7367230407,-1.0353918608,0.8142768032 H,0,-6.6401800575,-1.0346226192,1.9097749521 H,0,-7.7959015206,-1.0355167544,0.5296377095 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5573 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.556 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0974 calculate D2E/DX2 analytically ! ! R4 R(1,6) 1.0941 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.5493 calculate D2E/DX2 analytically ! ! R6 R(2,14) 1.0939 calculate D2E/DX2 analytically ! ! R7 R(2,17) 1.511 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5573 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.5493 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.0939 calculate D2E/DX2 analytically ! ! R11 R(3,15) 1.511 calculate D2E/DX2 analytically ! ! R12 R(4,7) 1.0974 calculate D2E/DX2 analytically ! ! R13 R(4,8) 1.0941 calculate D2E/DX2 analytically ! ! R14 R(9,10) 1.0971 calculate D2E/DX2 analytically ! ! R15 R(9,11) 1.5538 calculate D2E/DX2 analytically ! ! R16 R(9,19) 1.425 calculate D2E/DX2 analytically ! ! R17 R(11,12) 1.0971 calculate D2E/DX2 analytically ! ! R18 R(11,20) 1.425 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.0866 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.3387 calculate D2E/DX2 analytically ! ! R21 R(17,18) 1.0866 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.4135 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.4135 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.0997 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.0968 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 109.3728 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 109.5383 calculate D2E/DX2 analytically ! ! A3 A(2,1,6) 109.2241 calculate D2E/DX2 analytically ! ! A4 A(4,1,5) 110.8462 calculate D2E/DX2 analytically ! ! A5 A(4,1,6) 110.98 calculate D2E/DX2 analytically ! ! A6 A(5,1,6) 106.8328 calculate D2E/DX2 analytically ! ! A7 A(1,2,9) 106.0768 calculate D2E/DX2 analytically ! ! A8 A(1,2,14) 111.0691 calculate D2E/DX2 analytically ! ! A9 A(1,2,17) 108.2599 calculate D2E/DX2 analytically ! ! A10 A(9,2,14) 109.7826 calculate D2E/DX2 analytically ! ! A11 A(9,2,17) 108.8342 calculate D2E/DX2 analytically ! ! A12 A(14,2,17) 112.5825 calculate D2E/DX2 analytically ! ! A13 A(4,3,11) 106.0766 calculate D2E/DX2 analytically ! ! A14 A(4,3,13) 111.069 calculate D2E/DX2 analytically ! ! A15 A(4,3,15) 108.2596 calculate D2E/DX2 analytically ! ! A16 A(11,3,13) 109.7826 calculate D2E/DX2 analytically ! ! A17 A(11,3,15) 108.8347 calculate D2E/DX2 analytically ! ! A18 A(13,3,15) 112.5825 calculate D2E/DX2 analytically ! ! A19 A(1,4,3) 109.3728 calculate D2E/DX2 analytically ! ! A20 A(1,4,7) 110.8463 calculate D2E/DX2 analytically ! ! A21 A(1,4,8) 110.98 calculate D2E/DX2 analytically ! ! A22 A(3,4,7) 109.5385 calculate D2E/DX2 analytically ! ! A23 A(3,4,8) 109.2237 calculate D2E/DX2 analytically ! ! A24 A(7,4,8) 106.8329 calculate D2E/DX2 analytically ! ! A25 A(2,9,10) 109.3557 calculate D2E/DX2 analytically ! ! A26 A(2,9,11) 109.5188 calculate D2E/DX2 analytically ! ! A27 A(2,9,19) 113.7502 calculate D2E/DX2 analytically ! ! A28 A(10,9,11) 111.9964 calculate D2E/DX2 analytically ! ! A29 A(10,9,19) 107.2746 calculate D2E/DX2 analytically ! ! A30 A(11,9,19) 104.9216 calculate D2E/DX2 analytically ! ! A31 A(3,11,9) 109.5188 calculate D2E/DX2 analytically ! ! A32 A(3,11,12) 109.3555 calculate D2E/DX2 analytically ! ! A33 A(3,11,20) 113.7509 calculate D2E/DX2 analytically ! ! A34 A(9,11,12) 111.9965 calculate D2E/DX2 analytically ! ! A35 A(9,11,20) 104.9214 calculate D2E/DX2 analytically ! ! A36 A(12,11,20) 107.2742 calculate D2E/DX2 analytically ! ! A37 A(3,15,16) 121.5123 calculate D2E/DX2 analytically ! ! A38 A(3,15,17) 114.4405 calculate D2E/DX2 analytically ! ! A39 A(16,15,17) 124.0472 calculate D2E/DX2 analytically ! ! A40 A(2,17,15) 114.4404 calculate D2E/DX2 analytically ! ! A41 A(2,17,18) 121.5123 calculate D2E/DX2 analytically ! ! A42 A(15,17,18) 124.0472 calculate D2E/DX2 analytically ! ! A43 A(9,19,21) 108.7576 calculate D2E/DX2 analytically ! ! A44 A(11,20,21) 108.7575 calculate D2E/DX2 analytically ! ! A45 A(19,21,20) 108.0349 calculate D2E/DX2 analytically ! ! A46 A(19,21,22) 110.5273 calculate D2E/DX2 analytically ! ! A47 A(19,21,23) 108.8077 calculate D2E/DX2 analytically ! ! A48 A(20,21,22) 110.5277 calculate D2E/DX2 analytically ! ! A49 A(20,21,23) 108.8075 calculate D2E/DX2 analytically ! ! A50 A(22,21,23) 110.0783 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,9) -61.9714 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,14) 178.7874 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,17) 54.7001 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,9) 59.7 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,14) -59.5412 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,17) 176.3715 calculate D2E/DX2 analytically ! ! D7 D(6,1,2,9) 176.3902 calculate D2E/DX2 analytically ! ! D8 D(6,1,2,14) 57.1489 calculate D2E/DX2 analytically ! ! D9 D(6,1,2,17) -66.9384 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,3) 0.0008 calculate D2E/DX2 analytically ! ! D11 D(2,1,4,7) 120.8807 calculate D2E/DX2 analytically ! ! D12 D(2,1,4,8) -120.572 calculate D2E/DX2 analytically ! ! D13 D(5,1,4,3) -120.8787 calculate D2E/DX2 analytically ! ! D14 D(5,1,4,7) 0.0011 calculate D2E/DX2 analytically ! ! D15 D(5,1,4,8) 118.5485 calculate D2E/DX2 analytically ! ! D16 D(6,1,4,3) 120.5741 calculate D2E/DX2 analytically ! ! D17 D(6,1,4,7) -118.546 calculate D2E/DX2 analytically ! ! D18 D(6,1,4,8) 0.0013 calculate D2E/DX2 analytically ! ! D19 D(1,2,9,10) -61.0065 calculate D2E/DX2 analytically ! ! D20 D(1,2,9,11) 62.0673 calculate D2E/DX2 analytically ! ! D21 D(1,2,9,19) 179.0971 calculate D2E/DX2 analytically ! ! D22 D(14,2,9,10) 59.0761 calculate D2E/DX2 analytically ! ! D23 D(14,2,9,11) -177.8502 calculate D2E/DX2 analytically ! ! D24 D(14,2,9,19) -60.8204 calculate D2E/DX2 analytically ! ! D25 D(17,2,9,10) -177.2911 calculate D2E/DX2 analytically ! ! D26 D(17,2,9,11) -54.2173 calculate D2E/DX2 analytically ! ! D27 D(17,2,9,19) 62.8125 calculate D2E/DX2 analytically ! ! D28 D(1,2,17,15) -57.7489 calculate D2E/DX2 analytically ! ! D29 D(1,2,17,18) 122.3 calculate D2E/DX2 analytically ! ! D30 D(9,2,17,15) 57.1266 calculate D2E/DX2 analytically ! ! D31 D(9,2,17,18) -122.8245 calculate D2E/DX2 analytically ! ! D32 D(14,2,17,15) 179.075 calculate D2E/DX2 analytically ! ! D33 D(14,2,17,18) -0.8761 calculate D2E/DX2 analytically ! ! D34 D(11,3,4,1) 61.9705 calculate D2E/DX2 analytically ! ! D35 D(11,3,4,7) -59.7011 calculate D2E/DX2 analytically ! ! D36 D(11,3,4,8) -176.3913 calculate D2E/DX2 analytically ! ! D37 D(13,3,4,1) -178.7883 calculate D2E/DX2 analytically ! ! D38 D(13,3,4,7) 59.5401 calculate D2E/DX2 analytically ! ! D39 D(13,3,4,8) -57.1501 calculate D2E/DX2 analytically ! ! D40 D(15,3,4,1) -54.7013 calculate D2E/DX2 analytically ! ! D41 D(15,3,4,7) -176.3729 calculate D2E/DX2 analytically ! ! D42 D(15,3,4,8) 66.937 calculate D2E/DX2 analytically ! ! D43 D(4,3,11,9) -62.0687 calculate D2E/DX2 analytically ! ! D44 D(4,3,11,12) 61.005 calculate D2E/DX2 analytically ! ! D45 D(4,3,11,20) -179.0988 calculate D2E/DX2 analytically ! ! D46 D(13,3,11,9) 177.8489 calculate D2E/DX2 analytically ! ! D47 D(13,3,11,12) -59.0774 calculate D2E/DX2 analytically ! ! D48 D(13,3,11,20) 60.8189 calculate D2E/DX2 analytically ! ! D49 D(15,3,11,9) 54.2156 calculate D2E/DX2 analytically ! ! D50 D(15,3,11,12) 177.2894 calculate D2E/DX2 analytically ! ! D51 D(15,3,11,20) -62.8144 calculate D2E/DX2 analytically ! ! D52 D(4,3,15,16) -122.2998 calculate D2E/DX2 analytically ! ! D53 D(4,3,15,17) 57.7489 calculate D2E/DX2 analytically ! ! D54 D(11,3,15,16) 122.8249 calculate D2E/DX2 analytically ! ! D55 D(11,3,15,17) -57.1265 calculate D2E/DX2 analytically ! ! D56 D(13,3,15,16) 0.876 calculate D2E/DX2 analytically ! ! D57 D(13,3,15,17) -179.0753 calculate D2E/DX2 analytically ! ! D58 D(2,9,11,3) 0.0012 calculate D2E/DX2 analytically ! ! D59 D(2,9,11,12) -121.4948 calculate D2E/DX2 analytically ! ! D60 D(2,9,11,20) 122.46 calculate D2E/DX2 analytically ! ! D61 D(10,9,11,3) 121.4974 calculate D2E/DX2 analytically ! ! D62 D(10,9,11,12) 0.0014 calculate D2E/DX2 analytically ! ! D63 D(10,9,11,20) -116.0438 calculate D2E/DX2 analytically ! ! D64 D(19,9,11,3) -122.4569 calculate D2E/DX2 analytically ! ! D65 D(19,9,11,12) 116.0471 calculate D2E/DX2 analytically ! ! D66 D(19,9,11,20) 0.0019 calculate D2E/DX2 analytically ! ! D67 D(2,9,19,21) -106.8099 calculate D2E/DX2 analytically ! ! D68 D(10,9,19,21) 132.1232 calculate D2E/DX2 analytically ! ! D69 D(11,9,19,21) 12.8615 calculate D2E/DX2 analytically ! ! D70 D(3,11,20,21) 106.8071 calculate D2E/DX2 analytically ! ! D71 D(9,11,20,21) -12.8646 calculate D2E/DX2 analytically ! ! D72 D(12,11,20,21) -132.1262 calculate D2E/DX2 analytically ! ! D73 D(3,15,17,2) 0.0002 calculate D2E/DX2 analytically ! ! D74 D(3,15,17,18) 179.9498 calculate D2E/DX2 analytically ! ! D75 D(16,15,17,2) -179.9498 calculate D2E/DX2 analytically ! ! D76 D(16,15,17,18) -0.0001 calculate D2E/DX2 analytically ! ! D77 D(9,19,21,20) -21.4764 calculate D2E/DX2 analytically ! ! D78 D(9,19,21,22) 99.5675 calculate D2E/DX2 analytically ! ! D79 D(9,19,21,23) -139.4498 calculate D2E/DX2 analytically ! ! D80 D(11,20,21,19) 21.4777 calculate D2E/DX2 analytically ! ! D81 D(11,20,21,22) -99.5659 calculate D2E/DX2 analytically ! ! D82 D(11,20,21,23) 139.4512 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 -2.354043 -0.258306 -0.020516 2 6 0 -3.659964 0.258848 0.651946 3 6 0 -3.660156 -2.330262 0.653842 4 6 0 -2.354151 -1.814285 -0.019366 5 1 0 -2.289234 0.131471 -1.044366 6 1 0 -1.489246 0.133783 0.523108 7 1 0 -2.289377 -2.205586 -1.042636 8 1 0 -1.489421 -2.205690 0.524857 9 6 0 -4.827960 -0.259361 -0.224202 10 1 0 -4.732364 0.150800 -1.237199 11 6 0 -4.828063 -1.813167 -0.223078 12 1 0 -4.732498 -2.224808 -1.235477 13 1 0 -3.679198 -3.423484 0.688705 14 1 0 -3.678849 1.352122 0.685209 15 6 0 -3.765293 -1.704069 2.024979 16 1 0 -3.834969 -2.311796 2.923100 17 6 0 -3.765193 -0.365321 2.023998 18 1 0 -3.834778 0.243731 2.921228 19 8 0 -6.116349 0.108000 0.261219 20 8 0 -6.116519 -2.179650 0.262832 21 6 0 -6.736723 -1.035392 0.814277 22 1 0 -6.640180 -1.034623 1.909775 23 1 0 -7.795902 -1.035517 0.529638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.557268 0.000000 3 C 2.540412 2.589111 0.000000 4 C 1.555979 2.540411 1.557270 0.000000 5 H 1.097449 2.184628 3.289904 2.200183 0.000000 6 H 1.094137 2.178132 3.286557 2.199388 1.759818 7 H 2.200184 3.289917 2.184632 1.097449 2.337058 8 H 2.199388 3.286542 2.178129 1.094137 2.926514 9 C 2.482287 1.549319 2.534435 2.929074 2.696395 10 H 2.702609 2.174991 3.298688 3.316711 2.450805 11 C 2.929061 2.534436 1.549317 2.482285 3.301785 12 H 3.316671 3.298673 2.174986 2.702589 3.399723 13 H 3.503909 3.682565 1.093943 2.201507 4.192045 14 H 2.201507 1.093943 3.682565 3.503909 2.532280 15 C 2.875049 2.397781 1.511022 2.486526 3.868958 16 H 3.882633 3.434672 2.276056 3.331432 4.909138 17 C 2.486531 1.511022 2.397782 2.875043 3.440947 18 H 3.331438 2.276056 3.434672 3.882625 4.257610 19 O 3.790581 2.491836 3.483126 4.234152 4.043750 20 O 4.234155 3.483151 2.491845 3.790585 4.658128 21 C 4.528645 3.341833 3.341810 4.528639 4.959463 22 H 4.764416 3.483803 3.483762 4.764399 5.386785 23 H 5.524540 4.335472 4.335457 5.524539 5.844889 6 7 8 9 10 6 H 0.000000 7 H 2.926502 0.000000 8 H 2.339473 1.759819 0.000000 9 C 3.443841 3.301822 3.936385 0.000000 10 H 3.690093 3.399794 4.378878 1.097057 0.000000 11 C 3.936382 2.696405 3.443837 1.553806 2.212412 12 H 4.378842 2.450796 3.690080 2.212413 2.375609 13 H 4.180605 2.532276 2.510975 3.487797 4.194493 14 H 2.510973 4.192060 4.180590 2.178155 2.499744 15 C 3.288420 3.440946 2.771567 2.876674 3.875251 16 H 4.152497 4.257604 3.356252 3.886390 4.917091 17 C 2.771590 3.868961 3.288392 2.488997 3.440525 18 H 3.356277 4.909139 4.152464 3.336651 4.255210 19 O 4.634580 4.658159 5.179878 1.424969 2.040221 20 O 5.179901 4.043753 4.634584 2.363281 3.097899 21 C 5.384029 4.959473 5.384008 2.307388 3.103717 22 H 5.460782 5.386778 5.460743 2.905001 3.866320 23 H 6.414141 5.844906 6.414127 3.159014 3.730190 11 12 13 14 15 11 C 0.000000 12 H 1.097056 0.000000 13 H 2.178155 2.499748 0.000000 14 H 3.487797 4.194477 4.775607 0.000000 15 C 2.489004 3.440527 2.179318 3.338077 0.000000 16 H 3.336660 4.255218 2.500527 4.296140 1.086650 17 C 2.876683 3.875249 3.338078 2.179317 1.338749 18 H 3.886400 4.917091 4.296141 2.500526 2.145231 19 O 2.363283 3.097925 4.312056 2.769299 3.452811 20 O 1.424969 2.040216 2.769300 4.312082 2.976508 21 C 2.307384 3.103726 3.881650 3.881685 3.277548 22 H 2.904989 3.866316 3.995633 3.995697 2.954049 23 H 3.159016 3.730212 4.761820 4.761843 4.350725 16 17 18 19 20 16 H 0.000000 17 C 2.145231 0.000000 18 H 2.555527 1.086650 0.000000 19 O 4.259779 2.976468 3.507084 0.000000 20 O 3.507129 3.452859 4.259834 2.287651 0.000000 21 C 3.807429 3.277562 3.807451 1.413535 1.413532 22 H 3.244565 2.954076 3.244612 2.073095 2.073097 23 H 4.800680 4.350735 4.800695 2.049531 2.049525 21 22 23 21 C 0.000000 22 H 1.099744 0.000000 23 H 1.096758 1.800131 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 -2.034373 -0.777965 -0.570732 2 6 0 -0.731386 -1.294557 0.107827 3 6 0 -0.731364 1.294554 0.107888 4 6 0 -2.034366 0.778014 -0.570684 5 1 0 -2.094659 -1.168473 -1.594579 6 1 0 -2.901525 -1.169725 -0.030633 7 1 0 -2.094670 1.168586 -1.594506 8 1 0 -2.901504 1.169748 -0.030543 9 6 0 0.440414 -0.776894 -0.763549 10 1 0 0.349295 -1.187779 -1.776665 11 6 0 0.440416 0.776913 -0.763526 12 1 0 0.349274 1.187830 -1.776627 13 1 0 -0.712543 2.387801 0.142059 14 1 0 -0.712580 -2.387806 0.141948 15 6 0 -0.632211 0.669339 1.479917 16 1 0 -0.566519 1.277707 2.377904 17 6 0 -0.632225 -0.669409 1.479886 18 1 0 -0.566543 -1.277820 2.377844 19 8 0 1.726682 -1.143826 -0.272212 20 8 0 1.726703 1.143825 -0.272221 21 6 0 2.344549 -0.000002 0.282754 22 1 0 2.243195 -0.000001 1.377817 23 1 0 3.404968 -0.000010 0.002770 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0406877 1.1622975 1.0592406 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -3.844407083427 -1.470141361654 -1.078526420308 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -3.844407083427 -1.470141361654 -1.078526420308 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -3.844407083427 -1.470141361654 -1.078526420308 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -3.844407083427 -1.470141361654 -1.078526420308 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -1.382118995459 -2.446358558416 0.203764279181 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -1.382118995459 -2.446358558416 0.203764279181 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -1.382118995459 -2.446358558416 0.203764279181 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -1.382118995459 -2.446358558416 0.203764279181 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -1.382077703914 2.446351801184 0.203878774233 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -1.382077703914 2.446351801184 0.203878774233 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -1.382077703914 2.446351801184 0.203878774233 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -1.382077703914 2.446351801184 0.203878774233 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -3.844395168822 1.470232780355 -1.078436845017 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 -3.844395168822 1.470232780355 -1.078436845017 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 -3.844395168822 1.470232780355 -1.078436845017 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -3.844395168822 1.470232780355 -1.078436845017 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 -3.958332465031 -2.208093604081 -3.013318069176 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 -3.958332465031 -2.208093604081 -3.013318069176 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 -5.483088033122 -2.210460549118 -0.057888816009 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 -5.483088033122 -2.210460549118 -0.057888816009 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 21 S 3 bf 65 - 65 -3.958352593660 2.208306670647 -3.013179896306 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 22 S 1 bf 66 - 66 -3.958352593660 2.208306670647 -3.013179896306 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 -5.483047330127 2.210502745309 -0.057717493841 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 24 S 1 bf 68 - 68 -5.483047330127 2.210502745309 -0.057717493841 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 25 S 6 bf 69 - 69 0.832262604408 -1.468115976661 -1.442898223963 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C9 Shell 26 SP 3 bf 70 - 73 0.832262604408 -1.468115976661 -1.442898223963 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C9 Shell 27 SP 1 bf 74 - 77 0.832262604408 -1.468115976661 -1.442898223963 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 28 D 1 bf 78 - 83 0.832262604408 -1.468115976661 -1.442898223963 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 29 S 3 bf 84 - 84 0.660072690965 -2.244576978166 -3.357410181798 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 30 S 1 bf 85 - 85 0.660072690965 -2.244576978166 -3.357410181798 0.1612777588D+00 0.1000000000D+01 Atom C11 Shell 31 S 6 bf 86 - 86 0.832266334868 1.468152326400 -1.442855808774 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C11 Shell 32 SP 3 bf 87 - 90 0.832266334868 1.468152326400 -1.442855808774 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C11 Shell 33 SP 1 bf 91 - 94 0.832266334868 1.468152326400 -1.442855808774 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 34 D 1 bf 95 - 100 0.832266334868 1.468152326400 -1.442855808774 0.8000000000D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 0.660032423070 2.244673310273 -3.357338410263 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 0.660032423070 2.244673310273 -3.357338410263 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 -1.346510530742 4.512289465712 0.268452534525 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 -1.346510530742 4.512289465712 0.268452534525 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 -1.346580971728 -4.512299655946 0.268242188760 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 -1.346580971728 -4.512299655946 0.268242188760 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 -1.194706504583 1.264868285147 2.796637428520 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 42 SP 3 bf 108 - 111 -1.194706504583 1.264868285147 2.796637428520 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 43 SP 1 bf 112 - 115 -1.194706504583 1.264868285147 2.796637428520 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 -1.194706504583 1.264868285147 2.796637428520 0.8000000000D+00 0.1000000000D+01 Atom H16 Shell 45 S 3 bf 122 - 122 -1.070565814661 2.414516535025 4.493587508323 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 46 S 1 bf 123 - 123 -1.070565814661 2.414516535025 4.493587508323 0.1612777588D+00 0.1000000000D+01 Atom C17 Shell 47 S 6 bf 124 - 124 -1.194731453542 -1.265000341826 2.796578492943 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C17 Shell 48 SP 3 bf 125 - 128 -1.194731453542 -1.265000341826 2.796578492943 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C17 Shell 49 SP 1 bf 129 - 132 -1.194731453542 -1.265000341826 2.796578492943 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 50 D 1 bf 133 - 138 -1.194731453542 -1.265000341826 2.796578492943 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 51 S 3 bf 139 - 139 -1.070610839325 -2.414729974339 4.493474540745 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 52 S 1 bf 140 - 140 -1.070610839325 -2.414729974339 4.493474540745 0.1612777588D+00 0.1000000000D+01 Atom O19 Shell 53 S 6 bf 141 - 141 3.262956545380 -2.161518584980 -0.514406977401 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O19 Shell 54 SP 3 bf 142 - 145 3.262956545380 -2.161518584980 -0.514406977401 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O19 Shell 55 SP 1 bf 146 - 149 3.262956545380 -2.161518584980 -0.514406977401 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O19 Shell 56 D 1 bf 150 - 155 3.262956545380 -2.161518584980 -0.514406977401 0.8000000000D+00 0.1000000000D+01 Atom O20 Shell 57 S 6 bf 156 - 156 3.262994869663 2.161515925804 -0.514423992453 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O20 Shell 58 SP 3 bf 157 - 160 3.262994869663 2.161515925804 -0.514423992453 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O20 Shell 59 SP 1 bf 161 - 164 3.262994869663 2.161515925804 -0.514423992453 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O20 Shell 60 D 1 bf 165 - 170 3.262994869663 2.161515925804 -0.514423992453 0.8000000000D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 4.430556371394 -0.000003485518 0.534326968766 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C21 Shell 62 SP 3 bf 172 - 175 4.430556371394 -0.000003485518 0.534326968766 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C21 Shell 63 SP 1 bf 176 - 179 4.430556371394 -0.000003485518 0.534326968766 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 4.430556371394 -0.000003485518 0.534326968766 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 4.239024641267 -0.000001475603 2.603697587097 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 4.239024641267 -0.000001475603 2.603697587097 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 6.434457097220 -0.000018030376 0.005234393276 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 6.434457097220 -0.000018030376 0.005234393276 0.1612777588D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.9066261647 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= 189 RedAO= T EigKep= 8.99D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Exercise 2\jht_endo_pdt_DFT_ex2.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=164758057. 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) = -500.585709603 A.U. after 1 cycles NFock= 1 Conv=0.66D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 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=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 7.50D+01 3.70D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.39D+01 7.78D-01. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.26D-01 5.76D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 3.89D-04 2.18D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 5.61D-07 9.30D-05. 51 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 4.19D-10 2.61D-06. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 3.31D-13 7.95D-08. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 2.68D-16 2.12D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 401 with 72 vectors. Isotropic polarizability for W= 0.000000 88.00 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14800 -19.14800 -10.27034 -10.23773 -10.23754 Alpha occ. eigenvalues -- -10.19232 -10.19229 -10.18888 -10.18870 -10.18219 Alpha occ. eigenvalues -- -10.18134 -1.07900 -0.98864 -0.86326 -0.75195 Alpha occ. eigenvalues -- -0.75089 -0.74210 -0.63941 -0.61384 -0.59422 Alpha occ. eigenvalues -- -0.59284 -0.52868 -0.49917 -0.49711 -0.48278 Alpha occ. eigenvalues -- -0.46344 -0.43817 -0.42541 -0.41012 -0.40008 Alpha occ. eigenvalues -- -0.39243 -0.38053 -0.37714 -0.34871 -0.34494 Alpha occ. eigenvalues -- -0.32557 -0.30906 -0.30232 -0.26194 -0.25765 Alpha occ. eigenvalues -- -0.23218 Alpha virt. eigenvalues -- 0.01747 0.07617 0.09739 0.11676 0.12680 Alpha virt. eigenvalues -- 0.13942 0.14529 0.14550 0.16194 0.16358 Alpha virt. eigenvalues -- 0.16520 0.18413 0.18544 0.19513 0.20679 Alpha virt. eigenvalues -- 0.21161 0.22474 0.22840 0.23841 0.23983 Alpha virt. eigenvalues -- 0.25682 0.28436 0.31690 0.34493 0.41231 Alpha virt. eigenvalues -- 0.41458 0.48269 0.50701 0.52716 0.53560 Alpha virt. eigenvalues -- 0.54080 0.55994 0.56469 0.58144 0.59631 Alpha virt. eigenvalues -- 0.60763 0.61680 0.63709 0.63901 0.65524 Alpha virt. eigenvalues -- 0.68625 0.68655 0.70833 0.73029 0.75259 Alpha virt. eigenvalues -- 0.79419 0.80298 0.81774 0.82567 0.83885 Alpha virt. eigenvalues -- 0.84188 0.85425 0.85602 0.85728 0.87661 Alpha virt. eigenvalues -- 0.88861 0.88950 0.89936 0.91902 0.93155 Alpha virt. eigenvalues -- 0.94839 0.96236 0.96405 0.97722 1.00864 Alpha virt. eigenvalues -- 1.07007 1.10732 1.10840 1.14720 1.17860 Alpha virt. eigenvalues -- 1.19558 1.21593 1.27200 1.28479 1.30088 Alpha virt. eigenvalues -- 1.38527 1.39304 1.47963 1.49597 1.50325 Alpha virt. eigenvalues -- 1.56646 1.61879 1.63617 1.68134 1.70706 Alpha virt. eigenvalues -- 1.70786 1.71253 1.74657 1.74988 1.76173 Alpha virt. eigenvalues -- 1.79894 1.83462 1.85149 1.86530 1.87803 Alpha virt. eigenvalues -- 1.92831 1.95743 1.95929 1.99932 2.01307 Alpha virt. eigenvalues -- 2.02660 2.04321 2.04576 2.05992 2.11050 Alpha virt. eigenvalues -- 2.11796 2.13719 2.21859 2.22234 2.24537 Alpha virt. eigenvalues -- 2.25094 2.28206 2.28517 2.31064 2.36417 Alpha virt. eigenvalues -- 2.41737 2.42058 2.44679 2.45427 2.48378 Alpha virt. eigenvalues -- 2.49438 2.54686 2.58989 2.63036 2.66728 Alpha virt. eigenvalues -- 2.67462 2.69678 2.69986 2.70300 2.74316 Alpha virt. eigenvalues -- 2.81971 2.84354 2.87859 2.88833 2.93728 Alpha virt. eigenvalues -- 2.97039 3.14581 4.02867 4.18226 4.20414 Alpha virt. eigenvalues -- 4.27530 4.29375 4.41846 4.42206 4.56475 Alpha virt. eigenvalues -- 4.57010 4.72382 4.98117 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.14800 -19.14800 -10.27034 -10.23773 -10.23754 1 1 C 1S -0.00002 0.00003 -0.00002 -0.00007 -0.00008 2 2S -0.00010 0.00011 -0.00006 -0.00018 -0.00024 3 2PX -0.00003 0.00003 -0.00001 -0.00010 -0.00014 4 2PY 0.00001 0.00002 -0.00003 -0.00002 0.00004 5 2PZ 0.00002 -0.00001 0.00004 0.00008 0.00003 6 3S 0.00060 -0.00055 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-0.002562 15 C -0.030771 -0.045469 0.360506 -0.029884 0.000968 0.002201 16 H -0.000116 0.005446 -0.042708 0.003026 0.000018 -0.000009 17 C -0.029883 0.360505 -0.045469 -0.030771 0.005205 -0.004543 18 H 0.003026 -0.042708 0.005446 -0.000116 -0.000170 0.000506 19 O 0.002811 -0.049862 0.000023 0.000215 0.000069 -0.000061 20 O 0.000215 0.000024 -0.049861 0.002811 0.000001 0.000001 21 C -0.000047 0.000408 0.000408 -0.000047 -0.000008 0.000002 22 H -0.000086 0.002649 0.002649 -0.000086 -0.000003 0.000001 23 H 0.000014 -0.000444 -0.000444 0.000014 0.000000 0.000000 7 8 9 10 11 12 1 C -0.032473 -0.030269 -0.033795 0.000160 -0.016249 0.000491 2 C 0.001133 0.001518 0.343220 -0.064674 -0.048107 0.002838 3 C -0.036318 -0.025572 -0.048107 0.002838 0.343218 -0.064674 4 C 0.360620 0.367222 -0.016249 0.000491 -0.033794 0.000160 5 H -0.008683 0.004279 -0.005205 0.006535 0.001435 -0.000441 6 H 0.004279 -0.009863 0.003783 -0.000230 0.000220 0.000020 7 H 0.605967 -0.036783 0.001435 -0.000441 -0.005205 0.006535 8 H -0.036783 0.583398 0.000220 0.000020 0.003783 -0.000230 9 C 0.001435 0.000220 4.892629 0.365725 0.331143 -0.034798 10 H -0.000441 0.000020 0.365725 0.627301 -0.034799 -0.005568 11 C -0.005205 0.003783 0.331143 -0.034799 4.892629 0.365726 12 H 0.006535 -0.000230 -0.034798 -0.005568 0.365726 0.627299 13 H -0.001859 -0.002562 0.005480 -0.000193 -0.037270 -0.003932 14 H -0.000157 -0.000133 -0.037270 -0.003932 0.005480 -0.000193 15 C 0.005205 -0.004543 -0.028431 0.000872 -0.026687 0.005960 16 H -0.000170 0.000506 0.000063 0.000019 0.002309 -0.000173 17 C 0.000968 0.002201 -0.026688 0.005960 -0.028432 0.000872 18 H 0.000018 -0.000009 0.002309 -0.000173 0.000063 0.000019 19 O 0.000001 0.000001 0.246286 -0.041649 -0.036360 0.002296 20 O 0.000069 -0.000061 -0.036361 0.002296 0.246287 -0.041649 21 C -0.000008 0.000002 -0.059602 0.006308 -0.059601 0.006309 22 H -0.000003 0.000001 0.001236 -0.000527 0.001235 -0.000527 23 H 0.000000 0.000000 0.003252 0.000260 0.003253 0.000260 13 14 15 16 17 18 1 C 0.005288 -0.036562 -0.030771 -0.000116 -0.029883 0.003026 2 C 0.000148 0.369219 -0.045469 0.005446 0.360505 -0.042708 3 C 0.369219 0.000148 0.360506 -0.042708 -0.045469 0.005446 4 C -0.036562 0.005288 -0.029884 0.003026 -0.030771 -0.000116 5 H -0.000157 -0.001858 0.000968 0.000018 0.005205 -0.000170 6 H -0.000133 -0.002562 0.002201 -0.000009 -0.004543 0.000506 7 H -0.001859 -0.000157 0.005205 -0.000170 0.000968 0.000018 8 H -0.002562 -0.000133 -0.004543 0.000506 0.002201 -0.000009 9 C 0.005480 -0.037270 -0.028431 0.000063 -0.026688 0.002309 10 H -0.000193 -0.003932 0.000872 0.000019 0.005960 -0.000173 11 C -0.037270 0.005480 -0.026687 0.002309 -0.028432 0.000063 12 H -0.003932 -0.000193 0.005960 -0.000173 0.000872 0.000019 13 H 0.606830 0.000001 -0.036686 -0.005661 0.006232 -0.000137 14 H 0.000001 0.606830 0.006232 -0.000137 -0.036686 -0.005661 15 C -0.036686 0.006232 4.941700 0.367828 0.664726 -0.047095 16 H -0.005661 -0.000137 0.367828 0.592201 -0.047095 -0.006758 17 C 0.006232 -0.036686 0.664726 -0.047095 4.941694 0.367828 18 H -0.000137 -0.005661 -0.047095 -0.006758 0.367828 0.592201 19 O -0.000065 0.000432 -0.000936 -0.000027 0.005344 0.000132 20 O 0.000432 -0.000065 0.005344 0.000132 -0.000935 -0.000027 21 C -0.000365 -0.000365 0.001171 -0.000082 0.001171 -0.000082 22 H 0.000090 0.000090 0.001423 0.000313 0.001422 0.000313 23 H -0.000004 -0.000004 0.000368 -0.000003 0.000368 -0.000003 19 20 21 22 23 1 C 0.002811 0.000215 -0.000047 -0.000086 0.000014 2 C -0.049862 0.000024 0.000408 0.002649 -0.000444 3 C 0.000023 -0.049861 0.000408 0.002649 -0.000444 4 C 0.000215 0.002811 -0.000047 -0.000086 0.000014 5 H 0.000069 0.000001 -0.000008 -0.000003 0.000000 6 H -0.000061 0.000001 0.000002 0.000001 0.000000 7 H 0.000001 0.000069 -0.000008 -0.000003 0.000000 8 H 0.000001 -0.000061 0.000002 0.000001 0.000000 9 C 0.246286 -0.036361 -0.059602 0.001236 0.003252 10 H -0.041649 0.002296 0.006308 -0.000527 0.000260 11 C -0.036360 0.246287 -0.059601 0.001235 0.003253 12 H 0.002296 -0.041649 0.006309 -0.000527 0.000260 13 H -0.000065 0.000432 -0.000365 0.000090 -0.000004 14 H 0.000432 -0.000065 -0.000365 0.000090 -0.000004 15 C -0.000936 0.005344 0.001171 0.001423 0.000368 16 H -0.000027 0.000132 -0.000082 0.000313 -0.000003 17 C 0.005344 -0.000935 0.001171 0.001422 0.000368 18 H 0.000132 -0.000027 -0.000082 0.000313 -0.000003 19 O 8.247641 -0.048661 0.264796 -0.049626 -0.034085 20 O -0.048661 8.247636 0.264798 -0.049625 -0.034085 21 C 0.264796 0.264798 4.639604 0.358832 0.364983 22 H -0.049626 -0.049625 0.358832 0.673620 -0.069858 23 H -0.034085 -0.034085 0.364983 -0.069858 0.627352 Mulliken charges: 1 1 C -0.276459 2 C -0.147983 3 C -0.147984 4 C -0.276459 5 H 0.135870 6 H 0.146875 7 H 0.135870 8 H 0.146875 9 C 0.129724 10 H 0.133401 11 C 0.129724 12 H 0.133402 13 H 0.131865 14 H 0.131865 15 C -0.114001 16 H 0.131078 17 C -0.113994 18 H 0.131078 19 O -0.508717 20 O -0.508716 21 C 0.211413 22 H 0.126467 23 H 0.138806 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006286 2 C -0.016118 3 C -0.016119 4 C 0.006286 9 C 0.263126 11 C 0.263126 15 C 0.017077 17 C 0.017083 19 O -0.508717 20 O -0.508716 21 C 0.476685 APT charges: 1 1 C 0.091033 2 C 0.049087 3 C 0.049082 4 C 0.091033 5 H -0.042335 6 H -0.040329 7 H -0.042335 8 H -0.040329 9 C 0.434933 10 H -0.070863 11 C 0.434935 12 H -0.070860 13 H -0.043182 14 H -0.043183 15 C -0.035103 16 H 0.011831 17 C -0.035098 18 H 0.011830 19 O -0.688287 20 O -0.688288 21 C 0.839484 22 H -0.093062 23 H -0.079992 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.008369 2 C 0.005904 3 C 0.005900 4 C 0.008369 9 C 0.364070 11 C 0.364076 15 C -0.023272 17 C -0.023268 19 O -0.688287 20 O -0.688288 21 C 0.666430 Electronic spatial extent (au): = 1343.1038 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6754 Y= 0.0000 Z= 0.0881 Tot= 1.6777 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8810 YY= -66.7229 ZZ= -62.1816 XY= 0.0000 XZ= 1.9487 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9525 YY= -1.7944 ZZ= 2.7469 XY= 0.0000 XZ= 1.9487 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 21.3698 YYY= -0.0001 ZZZ= -1.2827 XYY= -6.8158 XXY= -0.0002 XXZ= 3.2841 XZZ= 5.0456 YZZ= 0.0000 YYZ= 1.6155 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -894.7028 YYYY= -445.6100 ZZZZ= -349.6682 XXXY= -0.0003 XXXZ= 5.4138 YYYX= 0.0004 YYYZ= -0.0003 ZZZX= -2.3190 ZZZY= -0.0001 XXYY= -250.0533 XXZZ= -222.8157 YYZZ= -128.5711 XXYZ= 0.0002 YYXZ= -0.8283 ZZXY= -0.0001 N-N= 6.749066261647D+02 E-N=-2.515053782428D+03 KE= 4.960199761594D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.148004 29.025978 2 O -19.147999 29.025870 3 O -10.270338 15.888441 4 O -10.237730 15.886682 5 O -10.237544 15.894772 6 O -10.192321 15.894564 7 O -10.192293 15.885560 8 O -10.188883 15.882878 9 O -10.188703 15.889439 10 O -10.182187 15.875087 11 O -10.181336 15.888670 12 O -1.079004 2.271091 13 O -0.988643 2.734628 14 O -0.863257 1.364114 15 O -0.751948 1.611600 16 O -0.750885 1.498670 17 O -0.742102 1.487952 18 O -0.639410 1.697249 19 O -0.613844 1.655556 20 O -0.594222 1.496207 21 O -0.592836 1.385347 22 O -0.528678 1.004352 23 O -0.499175 1.573286 24 O -0.497108 1.188452 25 O -0.482779 1.455074 26 O -0.463443 1.149506 27 O -0.438168 1.470878 28 O -0.425411 1.185421 29 O -0.410118 1.247951 30 O -0.400080 1.349450 31 O -0.392427 1.552675 32 O -0.380534 1.272571 33 O -0.377141 1.418577 34 O -0.348714 1.567188 35 O -0.344939 1.574099 36 O -0.325571 2.237088 37 O -0.309059 1.459702 38 O -0.302317 1.580022 39 O -0.261941 1.612204 40 O -0.257652 2.138167 41 O -0.232181 1.732969 42 V 0.017470 1.384898 43 V 0.076171 0.907067 44 V 0.097385 1.288847 45 V 0.116761 0.925706 46 V 0.126804 1.647531 47 V 0.139418 1.036993 48 V 0.145294 1.227534 49 V 0.145501 1.326051 50 V 0.161939 1.279272 51 V 0.163583 1.437120 52 V 0.165199 1.462194 53 V 0.184129 1.231464 54 V 0.185444 1.244470 55 V 0.195132 1.330529 56 V 0.206792 1.720922 57 V 0.211610 1.642425 58 V 0.224739 1.678891 59 V 0.228396 1.345006 60 V 0.238405 2.262705 61 V 0.239835 1.342936 62 V 0.256816 1.671846 63 V 0.284357 1.908815 64 V 0.316901 2.134025 65 V 0.344926 1.940992 66 V 0.412314 2.084147 67 V 0.414580 2.306833 68 V 0.482693 1.591793 69 V 0.507010 2.120538 70 V 0.527164 1.955140 71 V 0.535601 1.884545 72 V 0.540798 2.627002 73 V 0.559943 2.117041 74 V 0.564685 2.336904 75 V 0.581442 1.864691 76 V 0.596313 2.428202 77 V 0.607634 2.275310 78 V 0.616797 2.488707 79 V 0.637086 2.072864 80 V 0.639006 2.727390 81 V 0.655241 2.555912 82 V 0.686248 2.595891 83 V 0.686549 2.258098 84 V 0.708335 2.306678 85 V 0.730287 2.110505 86 V 0.752589 2.250408 87 V 0.794190 2.417481 88 V 0.802983 2.483148 89 V 0.817738 2.356044 90 V 0.825673 2.815878 91 V 0.838850 2.570426 92 V 0.841881 2.706110 93 V 0.854249 2.520591 94 V 0.856024 2.398284 95 V 0.857284 2.699939 96 V 0.876614 2.743622 97 V 0.888610 2.396608 98 V 0.889500 2.818866 99 V 0.899358 2.612435 100 V 0.919023 2.545507 101 V 0.931548 2.697234 102 V 0.948392 2.792773 103 V 0.962358 2.762708 104 V 0.964049 2.503742 105 V 0.977223 2.597605 106 V 1.008643 2.595915 107 V 1.070069 2.655764 108 V 1.107316 2.604105 109 V 1.108403 2.749576 110 V 1.147202 2.600382 111 V 1.178598 2.470602 112 V 1.195583 2.769837 113 V 1.215934 2.252885 114 V 1.272005 2.385674 115 V 1.284792 2.421368 116 V 1.300879 2.671124 117 V 1.385274 2.960370 118 V 1.393039 2.854088 119 V 1.479626 2.625837 120 V 1.495971 2.645313 121 V 1.503248 2.698775 122 V 1.566465 2.836015 123 V 1.618787 2.806168 124 V 1.636165 2.820496 125 V 1.681342 2.894474 126 V 1.707063 3.007276 127 V 1.707862 2.953002 128 V 1.712531 3.023378 129 V 1.746573 3.099277 130 V 1.749883 3.004562 131 V 1.761733 3.038214 132 V 1.798944 3.075327 133 V 1.834617 3.160424 134 V 1.851491 3.053068 135 V 1.865302 3.147533 136 V 1.878027 3.566521 137 V 1.928308 3.416689 138 V 1.957435 3.268098 139 V 1.959291 3.421993 140 V 1.999321 3.447027 141 V 2.013071 3.952875 142 V 2.026601 3.614265 143 V 2.043208 3.410281 144 V 2.045763 3.629239 145 V 2.059921 3.704475 146 V 2.110503 3.472697 147 V 2.117960 3.452021 148 V 2.137187 3.626202 149 V 2.218586 3.817085 150 V 2.222345 3.630896 151 V 2.245368 3.718398 152 V 2.250940 3.954284 153 V 2.282064 3.635577 154 V 2.285167 3.656072 155 V 2.310644 3.676157 156 V 2.364173 3.797313 157 V 2.417372 3.754905 158 V 2.420579 3.906936 159 V 2.446787 3.920771 160 V 2.454273 3.866001 161 V 2.483784 3.936187 162 V 2.494379 3.967509 163 V 2.546862 4.033788 164 V 2.589886 4.107258 165 V 2.630360 4.334967 166 V 2.667282 4.166695 167 V 2.674616 4.225479 168 V 2.696778 4.184090 169 V 2.699856 4.172213 170 V 2.702999 4.205268 171 V 2.743157 4.380076 172 V 2.819706 4.336332 173 V 2.843540 4.520621 174 V 2.878589 4.677368 175 V 2.888331 4.567136 176 V 2.937283 4.677535 177 V 2.970389 4.504518 178 V 3.145814 5.105370 179 V 4.028668 10.807892 180 V 4.182259 10.211087 181 V 4.204135 10.679780 182 V 4.275298 10.184720 183 V 4.293749 10.399078 184 V 4.418463 10.691719 185 V 4.422060 10.511258 186 V 4.564749 10.565205 187 V 4.570098 10.684283 188 V 4.723816 11.154862 189 V 4.981174 11.893040 Total kinetic energy from orbitals= 4.960199761594D+02 Exact polarizability: 91.661 0.000 87.263 4.524 0.000 85.071 Approx polarizability: 121.204 0.000 141.886 5.895 0.000 125.786 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 --- -5.8838 -0.0006 -0.0006 -0.0002 8.7556 9.7018 Low frequencies --- 82.0109 179.8690 221.6561 Diagonal vibrational polarizability: 11.8386727 3.6652872 7.4611187 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 -- 82.0107 179.8643 221.6557 Red. masses -- 4.7992 2.3097 1.8454 Frc consts -- 0.0190 0.0440 0.0534 IR Inten -- 0.0565 6.1523 0.0037 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 0.11 -0.01 0.00 0.05 -0.08 0.00 0.13 2 6 0.06 0.03 0.07 0.03 0.00 -0.02 0.00 -0.01 -0.04 3 6 -0.06 0.03 -0.07 0.03 0.00 -0.02 0.00 -0.01 0.04 4 6 0.00 -0.07 -0.11 -0.01 0.00 0.05 0.08 0.00 -0.13 5 1 -0.10 -0.22 0.17 -0.06 0.00 0.05 -0.38 -0.17 0.22 6 1 0.05 0.00 0.25 0.02 0.00 0.09 0.01 0.19 0.42 7 1 0.10 -0.22 -0.17 -0.06 0.00 0.05 0.38 -0.17 -0.22 8 1 -0.05 0.00 -0.25 0.02 0.00 0.09 -0.01 0.19 -0.42 9 6 -0.03 0.04 -0.05 0.00 0.00 -0.05 -0.01 0.04 -0.02 10 1 -0.18 0.10 -0.05 0.00 -0.02 -0.04 0.03 0.06 -0.03 11 6 0.03 0.04 0.05 0.00 0.00 -0.05 0.01 0.04 0.02 12 1 0.18 0.10 0.05 0.00 0.02 -0.04 -0.03 0.06 0.03 13 1 -0.12 0.04 -0.13 0.03 0.00 -0.02 -0.01 -0.01 0.08 14 1 0.12 0.04 0.13 0.03 0.00 -0.02 0.01 -0.01 -0.08 15 6 -0.06 0.12 -0.03 0.07 0.00 -0.02 -0.03 -0.07 0.02 16 1 -0.10 0.17 -0.07 0.10 0.00 -0.02 -0.04 -0.09 0.04 17 6 0.06 0.12 0.03 0.07 0.00 -0.02 0.03 -0.07 -0.02 18 1 0.10 0.17 0.07 0.10 0.00 -0.02 0.04 -0.09 -0.04 19 8 0.04 -0.03 -0.28 0.02 0.02 -0.07 -0.03 0.02 0.05 20 8 -0.04 -0.03 0.28 0.02 -0.02 -0.07 0.03 0.02 -0.05 21 6 0.00 -0.15 0.00 -0.19 0.00 0.21 0.00 0.03 0.00 22 1 0.00 -0.40 0.00 -0.64 0.00 0.16 0.00 0.07 0.00 23 1 0.00 -0.06 0.00 -0.09 0.00 0.62 0.00 -0.01 0.00 4 5 6 A A A Frequencies -- 223.0783 340.8100 349.4032 Red. masses -- 4.2793 4.5558 2.5006 Frc consts -- 0.1255 0.3118 0.1799 IR Inten -- 5.9131 0.1465 1.0231 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.00 -0.04 -0.04 0.16 0.04 -0.09 0.00 0.13 2 6 0.02 0.00 0.11 -0.06 -0.05 0.04 0.03 0.00 -0.07 3 6 0.02 0.00 0.11 0.06 -0.05 -0.04 0.03 0.00 -0.07 4 6 0.09 0.00 -0.04 0.04 0.16 -0.04 -0.09 0.00 0.13 5 1 0.21 0.00 -0.05 -0.16 0.12 0.06 -0.34 0.00 0.15 6 1 0.02 0.00 -0.14 -0.04 0.26 0.12 0.05 0.00 0.35 7 1 0.21 0.00 -0.05 0.16 0.12 -0.06 -0.34 0.00 0.15 8 1 0.02 0.00 -0.14 0.04 0.26 -0.12 0.05 0.00 0.35 9 6 0.00 0.00 0.06 0.06 -0.18 0.05 0.08 0.01 -0.04 10 1 -0.14 0.01 0.07 0.05 -0.27 0.09 0.12 0.00 -0.04 11 6 0.00 0.00 0.06 -0.06 -0.18 -0.05 0.08 -0.01 -0.04 12 1 -0.14 -0.01 0.07 -0.05 -0.27 -0.09 0.12 0.00 -0.04 13 1 0.02 0.00 0.12 0.29 -0.06 -0.03 0.04 0.00 -0.08 14 1 0.02 0.00 0.12 -0.29 -0.06 0.03 0.04 0.00 -0.08 15 6 -0.20 0.00 0.12 0.04 -0.06 -0.03 -0.12 0.00 -0.07 16 1 -0.44 0.00 0.14 0.09 -0.03 -0.05 -0.37 0.00 -0.05 17 6 -0.20 0.00 0.12 -0.04 -0.06 0.03 -0.12 0.00 -0.07 18 1 -0.44 0.00 0.14 -0.09 -0.03 0.05 -0.37 0.00 -0.05 19 8 0.10 0.02 -0.19 0.21 0.04 -0.10 0.07 0.00 0.01 20 8 0.10 -0.02 -0.20 -0.21 0.04 0.10 0.07 0.00 0.01 21 6 -0.01 0.00 -0.04 0.00 0.12 0.00 0.08 0.00 0.02 22 1 -0.25 0.00 -0.06 0.00 0.02 0.00 0.07 0.00 0.02 23 1 0.04 0.00 0.18 0.00 0.32 0.00 0.08 0.00 0.02 7 8 9 A A A Frequencies -- 408.3577 482.8100 568.3997 Red. masses -- 4.3969 3.6530 4.1833 Frc consts -- 0.4320 0.5017 0.7963 IR Inten -- 0.3751 1.2704 1.0320 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.12 -0.01 0.19 -0.01 0.07 -0.04 -0.08 -0.04 2 6 -0.13 -0.05 0.05 0.15 -0.02 -0.01 0.03 0.05 -0.16 3 6 0.13 -0.05 -0.05 0.15 0.02 -0.01 -0.03 0.05 0.16 4 6 0.09 -0.12 0.01 0.19 0.01 0.07 0.04 -0.08 0.04 5 1 -0.05 -0.12 -0.02 0.14 0.02 0.06 -0.30 -0.09 -0.03 6 1 -0.15 -0.06 -0.06 0.18 0.02 0.08 0.10 -0.07 0.19 7 1 0.05 -0.12 0.02 0.14 -0.02 0.06 0.30 -0.09 0.03 8 1 0.15 -0.06 0.06 0.18 -0.02 0.08 -0.10 -0.07 -0.19 9 6 -0.08 0.07 0.05 -0.03 0.00 -0.10 0.09 -0.04 -0.08 10 1 -0.15 0.04 0.06 -0.04 -0.04 -0.09 0.21 0.03 -0.12 11 6 0.08 0.07 -0.05 -0.03 0.00 -0.10 -0.09 -0.04 0.08 12 1 0.15 0.04 -0.06 -0.04 0.04 -0.09 -0.21 0.03 0.12 13 1 0.01 -0.05 -0.04 0.22 0.01 -0.01 -0.06 0.06 -0.05 14 1 -0.01 -0.05 0.04 0.22 -0.01 -0.01 0.06 0.06 0.05 15 6 0.26 -0.03 -0.05 -0.03 0.00 0.00 0.14 0.16 0.14 16 1 0.52 0.00 -0.09 -0.49 0.00 0.03 0.29 0.03 0.22 17 6 -0.26 -0.03 0.05 -0.03 0.00 0.00 -0.14 0.16 -0.14 18 1 -0.52 0.00 0.09 -0.49 0.00 0.03 -0.29 0.03 -0.22 19 8 -0.05 0.10 -0.06 -0.16 -0.01 0.05 0.10 -0.07 0.03 20 8 0.05 0.10 0.06 -0.16 0.01 0.05 -0.10 -0.07 -0.03 21 6 0.00 0.04 0.00 -0.12 0.00 -0.04 0.00 0.00 0.00 22 1 0.00 0.00 0.00 -0.01 0.00 -0.04 0.00 0.01 0.00 23 1 0.00 -0.02 0.00 -0.14 0.00 -0.15 0.00 0.13 0.00 10 11 12 A A A Frequencies -- 641.3394 652.8397 733.9141 Red. masses -- 5.7697 4.1347 1.7529 Frc consts -- 1.3982 1.0383 0.5563 IR Inten -- 1.0191 0.0465 38.7865 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.04 -0.07 0.17 0.08 0.08 0.07 0.01 0.03 2 6 0.02 0.30 0.00 0.15 0.07 0.03 -0.01 0.03 -0.01 3 6 0.02 -0.30 0.00 -0.15 0.07 -0.03 -0.01 -0.03 -0.01 4 6 -0.12 -0.04 -0.07 -0.17 0.08 -0.08 0.07 -0.01 0.03 5 1 0.04 -0.03 -0.05 0.12 -0.02 0.12 -0.03 -0.01 0.05 6 1 -0.09 -0.09 -0.11 0.28 -0.01 0.19 0.09 0.06 0.11 7 1 0.04 0.03 -0.05 -0.12 -0.02 -0.12 -0.03 0.01 0.05 8 1 -0.09 0.09 -0.11 -0.28 -0.01 -0.19 0.09 -0.06 0.11 9 6 0.08 0.05 -0.19 0.06 0.09 0.06 0.04 -0.01 -0.05 10 1 0.07 -0.17 -0.10 0.00 0.05 0.08 0.02 -0.05 -0.03 11 6 0.08 -0.05 -0.19 -0.06 0.09 -0.06 0.04 0.01 -0.05 12 1 0.07 0.17 -0.10 0.00 0.05 -0.08 0.02 0.05 -0.03 13 1 0.06 -0.30 -0.04 -0.13 0.06 0.16 -0.01 -0.03 -0.01 14 1 0.06 0.30 -0.04 0.13 0.06 -0.16 -0.01 0.03 -0.01 15 6 0.04 -0.01 0.23 0.16 -0.10 -0.07 -0.13 0.00 0.03 16 1 -0.23 0.22 0.10 0.38 -0.09 -0.10 0.66 0.03 -0.05 17 6 0.04 0.01 0.23 -0.16 -0.10 0.07 -0.13 0.00 0.03 18 1 -0.23 -0.22 0.10 -0.38 -0.09 0.10 0.66 -0.03 -0.05 19 8 -0.01 -0.01 0.03 0.04 -0.07 0.03 0.00 -0.06 0.01 20 8 -0.01 0.01 0.03 -0.04 -0.07 -0.03 0.00 0.06 0.01 21 6 0.00 0.00 0.01 0.00 -0.08 0.00 -0.03 0.00 -0.03 22 1 0.02 0.00 0.01 0.00 -0.04 0.00 -0.06 0.00 -0.03 23 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 13 14 15 A A A Frequencies -- 744.3302 791.6758 812.5853 Red. masses -- 7.1267 2.1583 4.8431 Frc consts -- 2.3263 0.7970 1.8841 IR Inten -- 3.8488 4.4203 6.3664 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.00 0.02 0.02 0.02 -0.07 -0.17 -0.05 -0.05 2 6 0.02 0.05 -0.02 0.05 0.10 -0.05 -0.06 0.04 0.03 3 6 0.02 -0.05 -0.02 0.05 -0.10 -0.05 0.06 0.04 -0.03 4 6 0.06 0.00 0.02 0.02 -0.02 -0.07 0.17 -0.05 0.05 5 1 0.01 -0.01 0.03 -0.31 -0.24 0.05 -0.06 0.03 -0.09 6 1 0.08 0.02 0.07 0.19 0.20 0.32 -0.29 0.05 -0.18 7 1 0.01 0.01 0.03 -0.31 0.24 0.05 0.06 0.03 0.09 8 1 0.08 -0.02 0.07 0.19 -0.20 0.32 0.29 0.05 0.18 9 6 -0.08 0.14 -0.03 -0.02 0.08 0.15 0.03 0.20 0.09 10 1 0.00 0.01 0.02 -0.11 0.23 0.09 0.06 0.23 0.09 11 6 -0.08 -0.14 -0.03 -0.02 -0.08 0.15 -0.03 0.20 -0.09 12 1 0.00 -0.01 0.02 -0.11 -0.23 0.09 -0.06 0.23 -0.09 13 1 0.13 -0.05 -0.08 0.09 -0.10 -0.11 -0.20 0.05 0.10 14 1 0.13 0.05 -0.08 0.09 0.10 -0.11 0.20 0.05 -0.10 15 6 -0.08 0.00 -0.01 0.02 0.00 -0.01 -0.05 -0.04 -0.08 16 1 0.36 0.03 -0.06 -0.02 0.07 -0.05 -0.18 0.04 -0.13 17 6 -0.08 0.00 -0.01 0.02 0.00 -0.01 0.05 -0.04 0.08 18 1 0.36 -0.03 -0.06 -0.02 -0.07 -0.05 0.18 0.04 0.13 19 8 -0.05 0.40 -0.03 -0.02 -0.03 -0.02 0.18 -0.14 0.04 20 8 -0.05 -0.40 -0.03 -0.02 0.03 -0.02 -0.18 -0.14 -0.04 21 6 0.15 0.00 0.13 -0.04 0.00 -0.03 0.00 -0.03 0.00 22 1 0.40 0.00 0.18 -0.09 0.00 -0.04 0.00 0.03 0.00 23 1 0.12 0.00 -0.04 -0.04 0.00 0.00 0.00 0.30 0.00 16 17 18 A A A Frequencies -- 834.7069 859.3932 865.8220 Red. masses -- 2.1907 2.7231 2.1319 Frc consts -- 0.8993 1.1850 0.9416 IR Inten -- 0.1418 4.1444 9.1979 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.09 0.11 0.03 -0.05 0.01 0.10 0.13 0.00 2 6 -0.03 0.12 -0.02 -0.06 0.15 -0.01 -0.11 0.03 0.00 3 6 -0.03 -0.12 -0.02 0.06 0.15 0.01 -0.11 -0.03 0.00 4 6 0.02 -0.09 0.11 -0.03 -0.05 -0.01 0.10 -0.13 0.00 5 1 0.37 0.35 -0.02 0.08 -0.14 0.05 -0.08 -0.06 0.09 6 1 -0.04 -0.24 -0.23 0.09 -0.12 0.06 0.11 0.34 0.17 7 1 0.37 -0.35 -0.02 -0.08 -0.14 -0.05 -0.08 0.06 0.09 8 1 -0.04 0.24 -0.23 -0.09 -0.12 -0.06 0.11 -0.34 0.17 9 6 0.00 0.06 0.07 -0.06 -0.01 0.16 -0.02 -0.08 -0.03 10 1 -0.05 0.13 0.05 -0.15 -0.23 0.26 0.02 -0.17 0.00 11 6 0.00 -0.06 0.07 0.06 -0.01 -0.16 -0.02 0.08 -0.03 12 1 -0.05 -0.13 0.05 0.15 -0.23 -0.26 0.02 0.17 0.00 13 1 -0.08 -0.12 -0.11 0.06 0.15 0.00 -0.45 -0.03 0.01 14 1 -0.08 0.12 -0.11 -0.06 0.15 0.00 -0.45 0.03 0.01 15 6 0.00 -0.01 -0.10 -0.02 -0.04 0.13 0.04 0.00 0.00 16 1 -0.04 0.02 -0.12 -0.12 -0.30 0.32 -0.19 0.03 -0.01 17 6 0.00 0.01 -0.10 0.02 -0.04 -0.13 0.04 0.00 0.00 18 1 -0.04 -0.02 -0.12 0.12 -0.30 -0.32 -0.19 -0.03 -0.01 19 8 0.00 -0.03 -0.01 0.02 0.01 -0.02 0.02 0.02 0.00 20 8 0.00 0.03 -0.01 -0.02 0.01 0.02 0.02 -0.02 0.00 21 6 0.00 0.00 -0.01 0.00 -0.02 0.00 0.02 0.00 0.02 22 1 -0.05 0.00 -0.01 0.00 0.01 0.00 0.06 0.00 0.02 23 1 0.00 0.00 0.02 0.00 -0.03 0.00 0.02 0.00 0.00 19 20 21 A A A Frequencies -- 916.2203 959.8043 971.3698 Red. masses -- 2.3683 2.3706 1.3479 Frc consts -- 1.1714 1.2867 0.7493 IR Inten -- 12.2334 0.0114 0.7732 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 0.12 -0.01 -0.07 -0.02 -0.02 0.00 0.00 2 6 -0.10 0.06 0.03 0.02 0.11 0.13 0.02 0.00 0.01 3 6 0.10 0.06 -0.03 0.02 -0.11 0.13 -0.02 0.00 -0.01 4 6 -0.04 -0.02 -0.12 -0.01 0.07 -0.02 0.02 0.00 0.00 5 1 0.42 -0.12 0.13 0.06 -0.30 0.07 0.03 0.02 -0.01 6 1 -0.09 -0.10 -0.15 0.00 0.00 0.06 -0.06 0.02 -0.05 7 1 -0.42 -0.12 -0.13 0.06 0.30 0.07 -0.03 0.02 0.01 8 1 0.09 -0.10 0.15 0.00 0.00 0.06 0.06 0.02 0.05 9 6 0.00 0.00 -0.13 -0.02 -0.05 -0.02 0.00 0.00 0.01 10 1 0.00 0.17 -0.20 -0.11 -0.30 0.10 0.00 -0.02 0.02 11 6 0.00 0.00 0.13 -0.02 0.05 -0.02 0.00 0.00 -0.01 12 1 0.00 0.17 0.20 -0.11 0.30 0.10 0.00 -0.02 -0.02 13 1 0.26 0.06 -0.03 0.10 -0.12 0.41 -0.06 0.00 -0.04 14 1 -0.26 0.06 0.03 0.10 0.12 0.41 0.06 0.00 0.04 15 6 -0.01 -0.02 0.01 -0.01 -0.04 -0.15 -0.11 0.00 0.03 16 1 0.08 -0.08 0.05 0.00 -0.04 -0.17 0.69 -0.04 0.00 17 6 0.01 -0.02 -0.01 -0.01 0.04 -0.15 0.11 0.00 -0.03 18 1 -0.08 -0.08 -0.05 0.00 0.04 -0.17 -0.69 -0.04 0.00 19 8 0.02 -0.06 0.01 0.01 0.00 0.01 0.00 0.01 0.00 20 8 -0.02 -0.06 -0.01 0.01 0.00 0.01 0.00 0.01 0.00 21 6 0.00 0.12 0.00 0.01 0.00 0.01 0.00 -0.02 0.00 22 1 0.00 0.06 0.00 0.04 0.00 0.02 0.00 0.00 0.00 23 1 0.00 0.25 0.00 0.01 0.00 0.00 0.00 -0.02 0.00 22 23 24 A A A Frequencies -- 997.5422 999.6205 1003.2436 Red. masses -- 3.1320 4.9522 2.1892 Frc consts -- 1.8362 2.9155 1.2982 IR Inten -- 52.1182 9.9723 3.6471 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.08 -0.07 0.07 -0.02 -0.04 0.05 0.05 2 6 0.05 0.05 -0.02 0.07 0.01 0.02 0.09 -0.08 0.08 3 6 -0.05 0.05 0.02 0.07 -0.01 0.02 -0.09 -0.08 -0.08 4 6 0.00 -0.01 0.08 -0.07 -0.07 -0.02 0.04 0.05 -0.05 5 1 -0.25 0.02 -0.08 -0.07 0.16 -0.05 0.12 0.14 0.01 6 1 0.14 -0.01 0.14 0.01 -0.11 -0.01 -0.22 0.14 -0.17 7 1 0.25 0.02 0.08 -0.07 -0.16 -0.05 -0.12 0.14 -0.01 8 1 -0.14 -0.01 -0.14 0.01 0.11 -0.01 0.22 0.14 0.17 9 6 -0.11 -0.05 0.00 0.22 -0.13 0.11 -0.02 0.02 0.01 10 1 -0.39 -0.01 0.00 0.27 -0.19 0.13 -0.13 0.05 0.01 11 6 0.11 -0.05 0.00 0.22 0.13 0.11 0.02 0.02 -0.01 12 1 0.39 -0.01 0.00 0.27 0.19 0.13 0.13 0.05 -0.01 13 1 -0.17 0.05 0.12 -0.17 0.00 0.14 -0.32 -0.07 -0.27 14 1 0.17 0.05 -0.12 -0.17 0.00 0.14 0.32 -0.07 0.27 15 6 -0.02 -0.02 -0.06 -0.01 -0.01 -0.02 0.06 0.01 0.13 16 1 0.08 0.05 -0.11 0.07 -0.04 0.00 -0.10 -0.17 0.26 17 6 0.02 -0.02 0.06 -0.01 0.01 -0.02 -0.06 0.01 -0.13 18 1 -0.08 0.05 0.11 0.07 0.04 0.00 0.10 -0.17 -0.26 19 8 -0.05 -0.11 -0.04 -0.05 0.15 0.01 -0.02 -0.04 -0.01 20 8 0.05 -0.11 0.04 -0.05 -0.15 0.01 0.02 -0.04 0.01 21 6 0.00 0.29 0.00 -0.26 0.00 -0.20 0.00 0.07 0.00 22 1 0.00 0.16 0.00 -0.18 0.00 -0.19 0.00 0.03 0.00 23 1 0.00 0.37 0.00 -0.28 0.00 -0.25 0.00 0.11 0.00 25 26 27 A A A Frequencies -- 1035.0226 1050.6209 1055.8822 Red. masses -- 3.8594 2.7355 2.4473 Frc consts -- 2.4359 1.7790 1.6075 IR Inten -- 0.7103 7.1449 8.9831 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 -0.03 -0.01 -0.06 0.13 -0.04 -0.04 0.15 -0.03 2 6 0.10 0.21 0.05 0.16 0.00 -0.02 0.04 -0.05 0.12 3 6 -0.10 0.21 -0.05 0.16 0.00 -0.02 0.04 0.05 0.12 4 6 0.14 -0.03 0.01 -0.06 -0.13 -0.04 -0.04 -0.15 -0.03 5 1 0.05 0.02 -0.04 -0.17 0.37 -0.12 -0.06 0.05 0.02 6 1 -0.25 0.01 -0.15 0.06 -0.07 -0.01 -0.21 0.45 -0.08 7 1 -0.05 0.02 0.04 -0.17 -0.37 -0.12 -0.06 -0.05 0.02 8 1 0.25 0.01 0.15 0.06 0.07 -0.01 -0.21 -0.45 -0.08 9 6 0.10 -0.11 -0.10 -0.13 -0.10 0.02 0.06 0.11 -0.05 10 1 0.11 -0.27 -0.04 -0.20 -0.36 0.13 -0.01 0.22 -0.09 11 6 -0.10 -0.11 0.10 -0.13 0.10 0.02 0.06 -0.11 -0.05 12 1 -0.11 -0.27 0.04 -0.20 0.36 0.13 -0.01 -0.22 -0.09 13 1 -0.26 0.22 -0.16 0.14 0.00 -0.06 0.15 0.04 0.12 14 1 0.26 0.22 0.16 0.14 0.00 -0.06 0.15 -0.04 0.12 15 6 0.03 -0.09 -0.08 -0.03 0.00 0.01 -0.01 -0.01 -0.05 16 1 -0.04 -0.18 -0.01 0.13 0.02 -0.02 0.04 -0.26 0.10 17 6 -0.03 -0.09 0.08 -0.03 0.00 0.01 -0.01 0.01 -0.05 18 1 0.04 -0.18 0.01 0.13 -0.02 -0.02 0.04 0.26 0.10 19 8 -0.04 0.04 -0.01 0.02 -0.02 0.00 -0.02 -0.02 0.00 20 8 0.04 0.04 0.01 0.02 0.02 0.00 -0.02 0.02 0.00 21 6 0.00 -0.02 0.00 0.05 0.00 0.06 0.01 0.00 0.00 22 1 0.00 -0.08 0.00 0.13 0.00 0.07 -0.04 0.00 0.00 23 1 0.00 -0.20 0.00 0.04 0.00 0.00 0.02 0.00 0.05 28 29 30 A A A Frequencies -- 1108.7004 1114.8397 1140.4485 Red. masses -- 6.9742 1.7387 2.7902 Frc consts -- 5.0509 1.2732 2.1382 IR Inten -- 18.0131 0.1834 165.7570 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.00 -0.05 0.00 0.11 0.01 0.00 0.01 2 6 -0.06 -0.02 -0.01 0.03 -0.01 -0.11 -0.03 0.00 0.00 3 6 0.06 -0.02 0.01 -0.03 -0.01 0.11 -0.03 0.00 0.00 4 6 0.01 -0.02 0.00 0.05 0.00 -0.11 0.01 0.00 0.01 5 1 0.00 -0.05 0.01 0.26 0.10 0.05 0.03 -0.02 0.02 6 1 -0.04 0.04 -0.01 -0.17 -0.13 -0.18 -0.07 0.14 -0.03 7 1 0.00 -0.05 -0.01 -0.26 0.10 -0.05 0.03 0.02 0.02 8 1 0.04 0.04 0.01 0.17 -0.13 0.18 -0.07 -0.14 -0.03 9 6 0.37 0.03 0.19 -0.02 -0.03 0.05 -0.10 0.05 -0.03 10 1 0.23 0.23 0.11 -0.01 -0.16 0.09 0.00 -0.22 0.08 11 6 -0.37 0.03 -0.19 0.02 -0.03 -0.05 -0.10 -0.05 -0.03 12 1 -0.23 0.23 -0.11 0.01 -0.16 -0.09 0.00 0.22 0.08 13 1 0.25 -0.02 -0.03 -0.17 -0.02 0.44 0.23 0.00 -0.19 14 1 -0.25 -0.02 0.03 0.17 -0.02 -0.44 0.23 0.00 -0.19 15 6 -0.03 0.00 0.03 0.01 0.03 -0.01 0.01 0.00 0.00 16 1 0.02 0.07 -0.02 -0.01 0.18 -0.11 -0.02 -0.03 0.02 17 6 0.03 0.00 -0.03 -0.01 0.03 0.01 0.01 0.00 0.00 18 1 -0.02 0.07 0.02 0.01 0.18 0.11 -0.02 0.03 0.02 19 8 -0.18 -0.08 -0.11 0.00 0.00 -0.02 0.11 0.05 0.11 20 8 0.18 -0.08 0.11 0.00 0.00 0.02 0.11 -0.05 0.11 21 6 0.00 0.22 0.00 0.00 0.02 0.00 -0.08 0.00 -0.24 22 1 0.00 -0.30 0.00 0.00 0.05 0.00 -0.56 0.00 -0.27 23 1 0.00 -0.12 0.00 0.00 -0.07 0.00 0.09 0.00 0.34 31 32 33 A A A Frequencies -- 1152.8560 1175.9759 1195.8857 Red. masses -- 1.0374 1.3439 1.7400 Frc consts -- 0.8123 1.0950 1.4661 IR Inten -- 1.5713 14.4132 112.9471 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 -0.01 0.00 -0.02 -0.01 0.01 -0.02 2 6 0.00 -0.02 0.00 0.04 0.00 0.01 0.05 0.00 0.01 3 6 0.00 0.02 0.00 0.04 0.00 0.01 0.05 0.00 0.01 4 6 0.01 -0.01 0.00 -0.01 0.00 -0.02 -0.01 -0.01 -0.02 5 1 -0.07 0.13 -0.04 -0.04 0.03 -0.03 0.03 -0.05 0.01 6 1 -0.06 0.09 -0.03 0.16 -0.23 0.08 0.13 -0.19 0.06 7 1 -0.07 -0.13 -0.04 -0.04 -0.03 -0.03 0.03 0.05 0.01 8 1 -0.06 -0.09 -0.03 0.16 0.23 0.08 0.13 0.19 0.06 9 6 -0.01 0.00 0.00 0.00 -0.01 -0.01 -0.08 0.02 -0.04 10 1 0.05 0.15 -0.07 -0.02 0.18 -0.09 0.03 0.36 -0.18 11 6 -0.01 0.00 0.00 0.00 0.01 -0.01 -0.08 -0.02 -0.04 12 1 0.05 -0.15 -0.07 -0.02 -0.18 -0.09 0.03 -0.36 -0.18 13 1 0.07 0.01 0.30 -0.29 0.00 0.16 -0.30 -0.01 0.17 14 1 0.07 -0.01 0.30 -0.29 0.00 0.16 -0.30 0.01 0.17 15 6 0.00 0.02 0.01 0.00 -0.01 0.00 -0.01 -0.02 0.00 16 1 -0.02 0.49 -0.31 0.02 -0.10 0.05 0.03 -0.10 0.05 17 6 0.00 -0.02 0.01 0.00 0.01 0.00 -0.01 0.02 0.00 18 1 -0.02 -0.49 -0.31 0.02 0.10 0.05 0.03 0.10 0.05 19 8 0.01 0.01 0.01 -0.04 0.01 0.02 0.09 0.01 0.03 20 8 0.01 -0.01 0.01 -0.04 -0.01 0.02 0.09 -0.01 0.03 21 6 0.00 0.00 -0.02 0.12 0.00 -0.06 -0.13 0.00 0.00 22 1 -0.05 0.00 -0.02 -0.41 0.00 -0.12 0.27 0.00 0.06 23 1 0.02 0.00 0.04 0.27 0.00 0.45 -0.22 0.00 -0.32 34 35 36 A A A Frequencies -- 1212.2296 1223.0185 1262.4162 Red. masses -- 1.2449 1.0643 1.2673 Frc consts -- 1.0779 0.9379 1.1899 IR Inten -- 2.6957 0.1543 0.1131 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.03 -0.01 0.00 0.00 0.00 0.06 0.01 -0.04 2 6 -0.07 0.02 -0.02 0.00 0.00 0.00 -0.07 0.00 0.01 3 6 -0.07 -0.02 -0.02 0.00 0.00 0.00 0.07 0.00 -0.01 4 6 0.05 0.03 -0.01 0.00 0.00 0.00 -0.06 0.01 0.04 5 1 -0.30 0.40 -0.15 0.00 0.01 0.00 0.06 -0.30 0.08 6 1 0.10 -0.06 0.05 0.00 -0.01 0.00 -0.09 0.38 -0.01 7 1 -0.30 -0.40 -0.15 0.00 0.01 0.00 -0.06 -0.30 -0.08 8 1 0.10 0.06 0.05 0.00 -0.01 0.00 0.09 0.38 0.01 9 6 0.01 0.02 0.00 0.00 0.00 0.00 0.02 0.00 -0.03 10 1 0.02 -0.02 0.01 -0.01 -0.09 0.03 0.10 -0.17 0.03 11 6 0.01 -0.02 0.00 0.00 0.00 0.00 -0.02 0.00 0.03 12 1 0.02 0.02 0.01 0.01 -0.09 -0.03 -0.10 -0.17 -0.03 13 1 0.21 -0.04 0.30 -0.01 0.00 0.04 -0.42 0.00 0.14 14 1 0.21 0.04 0.30 0.01 0.00 -0.04 0.42 0.00 -0.14 15 6 0.02 -0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.01 16 1 -0.04 -0.22 0.13 0.00 0.01 0.00 0.00 0.03 -0.01 17 6 0.02 0.04 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 18 1 -0.04 0.22 0.13 0.00 0.01 0.00 0.00 0.03 0.01 19 8 0.01 0.00 0.00 -0.02 0.02 0.03 0.00 0.00 -0.01 20 8 0.01 0.00 0.00 0.02 0.02 -0.03 0.00 0.00 0.01 21 6 -0.02 0.00 0.00 0.00 -0.03 0.00 0.00 0.01 0.00 22 1 0.03 0.00 0.01 0.00 -0.68 0.00 0.00 0.01 0.00 23 1 -0.03 0.00 -0.04 0.00 0.71 0.00 0.00 -0.02 0.00 37 38 39 A A A Frequencies -- 1271.8317 1284.1749 1326.5218 Red. masses -- 1.6789 1.3367 1.3868 Frc consts -- 1.6000 1.2988 1.4377 IR Inten -- 1.6237 0.8273 0.3985 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.04 0.04 -0.01 0.06 -0.01 0.03 -0.01 2 6 -0.03 -0.05 0.10 -0.09 0.01 -0.02 0.00 0.01 -0.04 3 6 -0.03 0.05 0.10 0.09 0.01 0.02 0.00 0.01 0.04 4 6 0.01 -0.01 -0.04 -0.04 -0.01 -0.06 0.01 0.03 0.01 5 1 -0.15 0.10 -0.06 -0.17 0.42 -0.09 0.13 -0.18 0.06 6 1 0.27 -0.32 0.14 0.11 -0.19 0.02 0.01 0.01 0.01 7 1 -0.15 -0.10 -0.06 0.17 0.42 0.09 -0.13 -0.18 -0.06 8 1 0.27 0.32 0.14 -0.11 -0.19 -0.02 -0.01 0.01 -0.01 9 6 0.04 0.10 -0.03 0.01 0.00 0.00 -0.03 -0.08 0.07 10 1 -0.19 -0.24 0.13 0.11 -0.03 0.00 0.01 0.56 -0.20 11 6 0.04 -0.10 -0.03 -0.01 0.00 0.00 0.03 -0.08 -0.07 12 1 -0.19 0.24 0.13 -0.11 -0.03 0.00 -0.01 0.56 0.20 13 1 -0.14 0.06 -0.22 -0.38 0.02 -0.26 -0.20 0.02 -0.13 14 1 -0.14 -0.06 -0.22 0.38 0.02 0.26 0.20 0.02 0.13 15 6 0.01 0.04 -0.02 -0.01 -0.01 -0.02 0.00 0.00 -0.02 16 1 -0.04 0.20 -0.13 0.00 -0.02 -0.02 0.00 -0.03 -0.01 17 6 0.01 -0.04 -0.02 0.01 -0.01 0.02 0.00 0.00 0.02 18 1 -0.04 -0.20 -0.13 0.00 -0.02 0.02 0.00 -0.03 0.01 19 8 0.00 -0.01 0.00 0.00 0.00 -0.01 0.01 0.02 0.01 20 8 0.00 0.01 0.00 0.00 0.00 0.01 -0.01 0.02 -0.01 21 6 -0.03 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 22 1 0.04 0.00 0.01 0.00 0.00 0.00 0.00 -0.20 0.00 23 1 -0.05 0.00 -0.07 0.00 0.00 0.00 0.00 -0.04 0.00 40 41 42 A A A Frequencies -- 1344.2453 1357.9294 1359.2495 Red. masses -- 1.3238 1.2299 1.4596 Frc consts -- 1.4094 1.3362 1.5888 IR Inten -- 0.2701 2.5666 0.3597 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.07 -0.03 -0.02 0.07 -0.01 0.04 -0.04 0.02 2 6 -0.01 -0.01 -0.02 -0.03 -0.02 0.00 0.04 0.01 -0.10 3 6 0.01 -0.01 0.02 -0.03 0.02 0.00 -0.04 0.01 0.10 4 6 0.06 0.07 0.03 -0.02 -0.07 -0.01 -0.04 -0.04 -0.02 5 1 0.20 -0.27 0.09 0.15 -0.16 0.07 0.01 0.00 0.00 6 1 0.20 -0.31 0.11 0.19 -0.20 0.12 -0.20 0.33 -0.11 7 1 -0.20 -0.27 -0.09 0.15 0.16 0.07 -0.01 0.00 0.00 8 1 -0.20 -0.31 -0.11 0.19 0.20 0.12 0.20 0.32 0.11 9 6 -0.01 0.03 -0.01 -0.04 0.03 0.01 -0.05 0.02 0.03 10 1 0.10 -0.16 0.06 0.52 -0.11 0.03 0.24 -0.09 0.05 11 6 0.01 0.03 0.01 -0.04 -0.03 0.01 0.05 0.02 -0.03 12 1 -0.10 -0.16 -0.06 0.52 0.11 0.03 -0.24 -0.09 -0.05 13 1 -0.09 0.00 -0.26 0.22 0.01 0.13 0.19 0.03 -0.42 14 1 0.09 0.00 0.26 0.22 -0.01 0.13 -0.19 0.03 0.42 15 6 0.00 -0.04 0.04 0.00 0.00 0.01 0.00 -0.03 -0.02 16 1 -0.01 0.26 -0.17 0.00 0.00 0.01 0.00 0.09 -0.10 17 6 0.00 -0.04 -0.04 0.00 0.00 0.01 0.00 -0.03 0.02 18 1 0.01 0.26 0.17 0.00 0.00 0.01 0.00 0.09 0.10 19 8 -0.01 -0.01 -0.01 -0.01 -0.02 -0.02 -0.01 -0.01 -0.02 20 8 0.01 -0.01 0.01 -0.01 0.02 -0.02 0.01 -0.01 0.02 21 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.09 0.00 0.00 0.00 0.00 0.00 0.11 0.00 23 1 0.00 0.06 0.00 0.02 0.00 0.02 0.00 0.16 0.00 43 44 45 A A A Frequencies -- 1369.1234 1377.1698 1416.8265 Red. masses -- 1.2694 1.4328 1.4796 Frc consts -- 1.4020 1.6011 1.7499 IR Inten -- 0.0054 2.1174 1.6948 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 -0.01 -0.01 0.05 -0.01 0.02 -0.05 -0.01 2 6 0.01 -0.02 0.02 -0.06 0.00 0.02 0.01 0.04 0.11 3 6 -0.01 -0.02 -0.02 -0.06 0.00 0.02 0.01 -0.04 0.11 4 6 0.02 0.02 0.01 -0.01 -0.05 -0.01 0.02 0.05 -0.01 5 1 0.04 -0.05 0.01 0.08 -0.10 0.05 -0.16 0.20 -0.09 6 1 0.07 -0.11 0.05 0.17 -0.18 0.09 -0.03 0.07 0.01 7 1 -0.04 -0.05 -0.01 0.08 0.10 0.05 -0.16 -0.20 -0.09 8 1 -0.07 -0.11 -0.05 0.17 0.18 0.09 -0.03 -0.07 0.01 9 6 -0.05 0.00 0.02 0.03 -0.10 -0.01 -0.04 -0.06 0.00 10 1 0.53 -0.02 -0.02 -0.31 0.29 -0.16 0.42 0.18 -0.13 11 6 0.05 0.00 -0.02 0.03 0.10 -0.01 -0.04 0.06 0.00 12 1 -0.53 -0.02 0.02 -0.31 -0.29 -0.16 0.42 -0.18 -0.13 13 1 -0.01 -0.02 0.13 0.41 0.00 -0.13 0.01 -0.03 -0.41 14 1 0.01 -0.02 -0.13 0.41 0.00 -0.13 0.01 0.03 -0.41 15 6 0.00 0.04 -0.06 0.00 0.01 0.00 0.00 0.01 -0.02 16 1 0.02 -0.31 0.19 -0.01 0.02 -0.01 0.00 0.02 -0.04 17 6 0.00 0.04 0.06 0.00 -0.01 0.00 0.00 -0.01 -0.02 18 1 -0.02 -0.31 -0.19 -0.01 -0.02 -0.01 0.00 -0.02 -0.04 19 8 -0.03 -0.02 -0.03 0.01 0.02 0.02 -0.01 0.00 -0.01 20 8 0.03 -0.02 0.03 0.01 -0.02 0.02 -0.01 0.00 -0.01 21 6 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 22 1 0.00 0.17 0.00 0.00 0.00 0.00 0.02 0.00 0.00 23 1 0.00 0.20 0.00 0.01 0.00 0.01 0.03 0.00 0.05 46 47 48 A A A Frequencies -- 1429.9336 1457.1116 1517.7676 Red. masses -- 1.6319 1.2830 1.0785 Frc consts -- 1.9660 1.6049 1.4638 IR Inten -- 0.5457 10.9668 0.4948 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.00 0.00 0.00 0.00 -0.04 -0.04 -0.02 2 6 0.01 0.04 0.09 -0.01 0.00 -0.01 -0.01 -0.01 -0.01 3 6 -0.01 0.04 -0.09 0.01 0.00 0.01 0.01 -0.01 0.01 4 6 -0.01 -0.03 0.00 0.00 0.00 0.00 0.04 -0.04 0.02 5 1 -0.08 0.19 -0.07 -0.01 -0.02 0.01 0.42 0.24 -0.13 6 1 -0.01 0.07 0.04 -0.02 0.00 -0.03 0.13 0.24 0.41 7 1 0.08 0.19 0.07 0.01 -0.02 -0.01 -0.42 0.24 0.13 8 1 0.01 0.07 -0.04 0.02 0.00 0.03 -0.13 0.24 -0.41 9 6 -0.04 -0.04 0.01 0.05 -0.02 0.01 0.01 0.00 0.00 10 1 0.35 0.18 -0.10 -0.21 0.08 -0.01 -0.04 -0.01 0.01 11 6 0.04 -0.04 -0.01 -0.05 -0.02 -0.01 -0.01 0.00 0.00 12 1 -0.35 0.18 0.10 0.21 0.08 0.01 0.04 -0.01 -0.01 13 1 0.00 0.04 0.23 -0.04 0.00 0.01 -0.01 -0.01 -0.01 14 1 0.00 0.04 -0.23 0.04 0.00 -0.01 0.01 -0.01 0.01 15 6 0.01 -0.05 0.11 0.00 0.00 0.00 0.00 0.00 -0.01 16 1 -0.01 0.39 -0.18 0.00 -0.02 0.01 0.00 -0.03 0.01 17 6 -0.01 -0.05 -0.11 0.00 0.00 0.00 0.00 0.00 0.01 18 1 0.01 0.39 0.18 0.00 -0.02 -0.01 0.00 -0.03 -0.01 19 8 -0.01 0.00 -0.01 -0.03 0.01 -0.02 0.00 0.00 0.00 20 8 0.01 0.00 0.01 0.03 0.01 0.02 0.00 0.00 0.00 21 6 0.00 -0.01 0.00 0.00 -0.12 0.00 0.00 0.00 0.00 22 1 0.00 0.11 0.00 0.00 0.71 0.00 0.00 0.02 0.00 23 1 0.00 0.13 0.00 0.00 0.60 0.00 0.00 0.01 0.00 49 50 51 A A A Frequencies -- 1536.8576 1580.6852 1693.7266 Red. masses -- 1.0948 1.0964 5.6934 Frc consts -- 1.5235 1.6140 9.6229 IR Inten -- 3.5014 4.5876 1.2299 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.04 -0.02 0.00 0.00 0.00 0.01 -0.01 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 4 6 -0.04 0.04 -0.02 0.00 0.00 0.00 0.01 0.01 0.00 5 1 0.42 0.24 -0.14 -0.01 0.00 0.00 -0.07 0.00 0.01 6 1 0.12 0.24 0.41 0.00 0.00 0.00 -0.03 0.00 -0.06 7 1 0.42 -0.24 -0.14 -0.01 0.00 0.00 -0.07 0.00 0.01 8 1 0.12 -0.24 0.41 0.00 0.00 0.00 -0.03 0.00 -0.06 9 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 -0.01 0.00 10 1 -0.03 -0.01 0.00 0.02 0.01 -0.01 0.05 0.02 -0.01 11 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 0.01 0.00 12 1 -0.03 0.01 0.00 0.02 -0.01 -0.01 0.05 -0.02 -0.01 13 1 -0.02 0.01 0.01 0.00 0.00 -0.01 0.02 -0.07 0.28 14 1 -0.02 -0.01 0.01 0.00 0.00 -0.01 0.02 0.07 0.28 15 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.45 -0.05 16 1 0.00 0.00 0.01 0.00 0.00 0.00 0.03 -0.12 0.41 17 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.45 -0.05 18 1 0.00 0.00 0.01 0.00 0.00 0.00 0.03 0.12 0.41 19 8 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.07 0.00 0.05 0.00 0.00 0.00 22 1 -0.01 0.00 0.00 -0.70 0.00 -0.05 0.04 0.00 0.00 23 1 0.00 0.00 -0.01 -0.16 0.00 -0.69 0.01 0.00 0.05 52 53 54 A A A Frequencies -- 3017.0866 3042.4289 3046.0021 Red. masses -- 1.0618 1.0765 1.0772 Frc consts -- 5.6946 5.8711 5.8888 IR Inten -- 105.7847 1.1428 32.8125 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 -0.02 -0.03 -0.01 -0.02 -0.03 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 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 0.01 -0.02 0.03 0.01 -0.02 0.03 5 1 0.00 0.00 0.00 0.02 0.17 0.46 0.02 0.15 0.42 6 1 0.00 0.00 0.00 0.13 0.06 -0.10 0.14 0.06 -0.10 7 1 0.00 0.00 0.00 -0.02 0.17 -0.46 -0.02 0.15 -0.42 8 1 0.00 0.00 0.00 -0.13 0.06 0.10 -0.14 0.06 0.10 9 6 0.00 0.00 0.00 0.00 0.02 0.04 0.00 -0.02 -0.04 10 1 0.00 -0.01 -0.04 -0.04 -0.18 -0.44 0.03 0.19 0.47 11 6 0.00 0.00 0.00 0.00 0.02 -0.04 0.00 -0.02 0.04 12 1 0.00 0.01 -0.04 0.04 -0.18 0.44 -0.03 0.19 -0.47 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.08 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.08 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.02 0.00 0.07 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.12 0.00 -0.92 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.33 0.00 0.11 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3055.9045 3061.7874 3075.8360 Red. masses -- 1.0734 1.0793 1.1053 Frc consts -- 5.9061 5.9611 6.1611 IR Inten -- 6.0167 102.5488 88.4840 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 -0.03 -0.01 -0.02 -0.02 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 4 6 -0.02 0.02 -0.03 -0.01 0.02 -0.02 0.00 0.00 0.00 5 1 0.02 0.18 0.49 0.01 0.12 0.33 0.00 0.01 0.02 6 1 0.18 0.07 -0.12 0.15 0.06 -0.10 0.02 0.01 -0.01 7 1 0.02 -0.18 0.49 0.01 -0.12 0.33 0.00 -0.01 0.02 8 1 0.18 -0.07 -0.12 0.15 -0.06 -0.10 0.02 -0.01 -0.01 9 6 0.00 0.01 0.03 0.00 -0.02 -0.04 0.00 0.00 -0.01 10 1 -0.03 -0.16 -0.37 0.04 0.21 0.50 0.01 0.05 0.12 11 6 0.00 -0.01 0.03 0.00 0.02 -0.04 0.00 0.00 -0.01 12 1 -0.03 0.16 -0.37 0.04 -0.21 0.50 0.01 -0.05 0.12 13 1 0.00 0.02 0.00 0.00 0.14 0.00 0.00 0.05 0.00 14 1 0.00 -0.02 0.00 0.00 -0.14 0.00 0.00 -0.05 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 -0.01 -0.01 0.00 0.01 0.08 0.00 -0.05 22 1 0.00 0.00 0.05 0.01 0.00 -0.10 -0.02 0.00 0.31 23 1 -0.06 0.00 0.02 0.16 0.00 -0.04 -0.89 0.00 0.25 58 59 60 A A A Frequencies -- 3093.4879 3098.4034 3099.9987 Red. masses -- 1.0977 1.0875 1.0885 Frc consts -- 6.1893 6.1509 6.1629 IR Inten -- 3.4489 68.3986 10.5905 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 0.04 -0.02 -0.01 0.02 0.00 0.00 0.01 2 6 0.00 0.03 0.00 0.00 -0.05 0.00 0.00 0.06 0.00 3 6 0.00 0.03 0.00 0.00 -0.05 0.00 0.00 -0.06 0.00 4 6 0.04 -0.01 -0.04 0.02 -0.01 -0.02 0.00 0.00 0.01 5 1 -0.02 -0.08 -0.22 0.00 -0.02 -0.05 -0.01 -0.04 -0.12 6 1 0.47 0.21 -0.30 0.24 0.10 -0.15 0.03 0.01 -0.02 7 1 0.02 -0.08 0.22 0.00 -0.02 0.05 -0.01 0.04 -0.12 8 1 -0.47 0.21 0.30 -0.24 0.10 0.15 0.03 -0.01 -0.02 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 10 1 0.00 -0.01 -0.03 0.00 0.02 0.05 0.00 -0.04 -0.10 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 12 1 0.00 -0.01 0.03 0.00 0.02 -0.05 0.00 0.04 -0.10 13 1 0.00 -0.30 -0.01 0.01 0.63 0.02 0.01 0.68 0.02 14 1 0.00 -0.30 0.01 -0.01 0.63 -0.02 0.01 -0.68 0.02 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.01 0.02 0.00 -0.03 -0.04 0.00 -0.03 -0.03 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.01 -0.02 0.00 -0.03 0.04 0.00 0.03 -0.03 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 -0.01 61 62 63 A A A Frequencies -- 3113.2460 3185.5559 3207.7019 Red. masses -- 1.1002 1.0858 1.1018 Frc consts -- 6.2830 6.4917 6.6795 IR Inten -- 45.5174 7.6401 26.1226 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 0.05 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.04 0.01 0.05 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.02 -0.10 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.51 0.23 -0.32 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.02 0.10 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.51 -0.23 -0.32 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 -0.09 0.00 0.00 0.05 0.00 0.00 0.04 0.00 14 1 0.00 0.09 0.00 0.00 0.05 0.00 0.00 -0.04 0.00 15 6 0.00 0.00 0.00 0.00 -0.03 -0.05 0.00 -0.04 -0.05 16 1 0.00 0.01 0.01 0.04 0.39 0.58 0.04 0.40 0.58 17 6 0.00 0.00 0.00 0.00 -0.03 0.05 0.00 0.04 -0.05 18 1 0.00 -0.01 0.01 -0.04 0.39 -0.58 0.04 -0.40 0.58 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 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 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 884.378951552.736001703.80667 X 0.99968 0.00000 0.02522 Y 0.00000 1.00000 0.00000 Z -0.02522 0.00000 0.99968 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09794 0.05578 0.05084 Rotational constants (GHZ): 2.04069 1.16230 1.05924 Zero-point vibrational energy 525096.5 (Joules/Mol) 125.50109 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 117.99 258.78 318.91 320.96 490.35 (Kelvin) 502.71 587.53 694.66 817.80 922.74 939.29 1055.94 1070.92 1139.04 1169.13 1200.96 1236.47 1245.72 1318.24 1380.94 1397.58 1435.24 1438.23 1443.44 1489.16 1511.61 1519.18 1595.17 1604.00 1640.85 1658.70 1691.96 1720.61 1744.13 1759.65 1816.33 1829.88 1847.64 1908.57 1934.07 1953.76 1955.65 1969.86 1981.44 2038.49 2057.35 2096.46 2183.73 2211.19 2274.25 2436.89 4340.91 4377.37 4382.51 4396.76 4405.22 4425.44 4450.83 4457.91 4460.20 4479.26 4583.30 4615.16 Zero-point correction= 0.199999 (Hartree/Particle) Thermal correction to Energy= 0.208132 Thermal correction to Enthalpy= 0.209076 Thermal correction to Gibbs Free Energy= 0.167018 Sum of electronic and zero-point Energies= -500.385711 Sum of electronic and thermal Energies= -500.377578 Sum of electronic and thermal Enthalpies= -500.376634 Sum of electronic and thermal Free Energies= -500.418691 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 130.605 33.798 88.518 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.238 Vibrational 128.827 27.837 18.312 Vibration 1 0.600 1.961 3.842 Vibration 2 0.629 1.867 2.330 Vibration 3 0.648 1.808 1.946 Vibration 4 0.649 1.806 1.934 Vibration 5 0.720 1.594 1.208 Vibration 6 0.727 1.576 1.169 Vibration 7 0.773 1.452 0.932 Vibration 8 0.839 1.288 0.703 Vibration 9 0.924 1.100 0.507 Q Log10(Q) Ln(Q) Total Bot 0.150372D-76 -76.822834 -176.891112 Total V=0 0.147908D+16 15.169991 34.930195 Vib (Bot) 0.372531D-90 -90.428838 -208.220094 Vib (Bot) 1 0.251039D+01 0.399741 0.920437 Vib (Bot) 2 0.111673D+01 0.047949 0.110406 Vib (Bot) 3 0.891771D+00 -0.049747 -0.114546 Vib (Bot) 4 0.885550D+00 -0.052787 -0.121546 Vib (Bot) 5 0.544555D+00 -0.263958 -0.607786 Vib (Bot) 6 0.528246D+00 -0.277163 -0.638192 Vib (Bot) 7 0.433785D+00 -0.362726 -0.835207 Vib (Bot) 8 0.345567D+00 -0.461468 -1.062569 Vib (Bot) 9 0.271198D+00 -0.566714 -1.304908 Vib (V=0) 0.366427D+02 1.563987 3.601213 Vib (V=0) 1 0.305970D+01 0.485678 1.118316 Vib (V=0) 2 0.172356D+01 0.236425 0.544390 Vib (V=0) 3 0.152238D+01 0.182522 0.420273 Vib (V=0) 4 0.151696D+01 0.180973 0.416706 Vib (V=0) 5 0.123928D+01 0.093171 0.214534 Vib (V=0) 6 0.122735D+01 0.088970 0.204861 Vib (V=0) 7 0.116194D+01 0.065185 0.150094 Vib (V=0) 8 0.110780D+01 0.044460 0.102373 Vib (V=0) 9 0.106881D+01 0.028902 0.066549 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.547551D+06 5.738425 13.213211 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000011773 0.000031788 0.000010844 2 6 -0.000002711 0.000024056 -0.000058499 3 6 -0.000001650 -0.000024257 -0.000058619 4 6 0.000011495 -0.000031974 0.000011316 5 1 -0.000003047 -0.000002651 0.000004484 6 1 -0.000009851 -0.000003211 -0.000003526 7 1 -0.000003159 0.000002659 0.000004455 8 1 -0.000009653 0.000003244 -0.000003698 9 6 0.000056237 -0.000081950 -0.000014006 10 1 0.000008349 -0.000006801 0.000005224 11 6 0.000055282 0.000082137 -0.000014641 12 1 0.000008420 0.000006945 0.000005049 13 1 -0.000002431 0.000015174 0.000005286 14 1 -0.000002285 -0.000015234 0.000005275 15 6 -0.000001479 0.000043741 0.000021212 16 1 -0.000001176 -0.000011010 0.000005502 17 6 -0.000001019 -0.000043572 0.000021138 18 1 -0.000001134 0.000010925 0.000005459 19 8 -0.000045913 -0.000012470 0.000043408 20 8 -0.000044739 0.000011503 0.000043778 21 6 0.000004772 0.000001024 -0.000061391 22 1 -0.000010184 -0.000000186 -0.000002712 23 1 -0.000015898 0.000000121 0.000024662 ------------------------------------------------------------------- Cartesian Forces: Max 0.000082137 RMS 0.000026860 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000066653 RMS 0.000011593 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 --- 0.00161 0.00354 0.00463 0.01043 0.01355 Eigenvalues --- 0.01947 0.02189 0.02607 0.02745 0.03355 Eigenvalues --- 0.03885 0.04075 0.04079 0.04212 0.04365 Eigenvalues --- 0.04564 0.04954 0.05620 0.06003 0.06334 Eigenvalues --- 0.06823 0.06829 0.07810 0.08035 0.08549 Eigenvalues --- 0.08626 0.08783 0.09606 0.09856 0.10490 Eigenvalues --- 0.10781 0.11099 0.11203 0.11524 0.12400 Eigenvalues --- 0.17089 0.17400 0.19644 0.20341 0.22136 Eigenvalues --- 0.22976 0.24103 0.24615 0.24667 0.27060 Eigenvalues --- 0.27549 0.29844 0.30186 0.31517 0.32399 Eigenvalues --- 0.32905 0.32976 0.33282 0.33620 0.33934 Eigenvalues --- 0.34005 0.34076 0.34309 0.35093 0.35993 Eigenvalues --- 0.36087 0.40009 0.53273 Angle between quadratic step and forces= 64.72 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00015068 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94281 -0.00001 0.00000 -0.00005 -0.00005 2.94276 R2 2.94037 0.00002 0.00000 0.00012 0.00012 2.94050 R3 2.07388 0.00000 0.00000 -0.00001 -0.00001 2.07387 R4 2.06762 -0.00001 0.00000 -0.00004 -0.00004 2.06758 R5 2.92779 -0.00001 0.00000 -0.00010 -0.00010 2.92769 R6 2.06725 -0.00002 0.00000 -0.00005 -0.00005 2.06721 R7 2.85542 0.00003 0.00000 0.00014 0.00014 2.85556 R8 2.94281 -0.00001 0.00000 -0.00005 -0.00005 2.94276 R9 2.92779 -0.00001 0.00000 -0.00009 -0.00009 2.92769 R10 2.06725 -0.00001 0.00000 -0.00005 -0.00005 2.06721 R11 2.85542 0.00003 0.00000 0.00014 0.00014 2.85556 R12 2.07388 0.00000 0.00000 -0.00001 -0.00001 2.07387 R13 2.06762 -0.00001 0.00000 -0.00004 -0.00004 2.06758 R14 2.07314 -0.00001 0.00000 -0.00002 -0.00002 2.07312 R15 2.93627 -0.00007 0.00000 -0.00040 -0.00040 2.93587 R16 2.69280 0.00006 0.00000 0.00021 0.00021 2.69301 R17 2.07314 -0.00001 0.00000 -0.00002 -0.00002 2.07312 R18 2.69280 0.00006 0.00000 0.00021 0.00021 2.69301 R19 2.05347 0.00001 0.00000 0.00003 0.00003 2.05350 R20 2.52987 -0.00003 0.00000 -0.00005 -0.00005 2.52982 R21 2.05347 0.00001 0.00000 0.00003 0.00003 2.05350 R22 2.67119 -0.00002 0.00000 -0.00009 -0.00009 2.67110 R23 2.67119 -0.00002 0.00000 -0.00008 -0.00008 2.67110 R24 2.07822 0.00000 0.00000 0.00003 0.00003 2.07824 R25 2.07257 0.00001 0.00000 0.00005 0.00005 2.07262 A1 1.90892 -0.00001 0.00000 -0.00003 -0.00003 1.90889 A2 1.91180 0.00000 0.00000 0.00000 0.00000 1.91181 A3 1.90632 0.00000 0.00000 0.00001 0.00001 1.90633 A4 1.93463 0.00000 0.00000 -0.00004 -0.00004 1.93459 A5 1.93697 0.00001 0.00000 0.00001 0.00001 1.93698 A6 1.86458 0.00000 0.00000 0.00004 0.00004 1.86462 A7 1.85139 0.00000 0.00000 0.00008 0.00008 1.85147 A8 1.93852 0.00000 0.00000 0.00006 0.00006 1.93859 A9 1.88949 0.00000 0.00000 -0.00003 -0.00003 1.88946 A10 1.91607 0.00000 0.00000 0.00003 0.00003 1.91609 A11 1.89952 -0.00001 0.00000 -0.00006 -0.00006 1.89946 A12 1.96493 0.00000 0.00000 -0.00007 -0.00007 1.96487 A13 1.85139 0.00000 0.00000 0.00008 0.00008 1.85147 A14 1.93852 0.00000 0.00000 0.00007 0.00007 1.93859 A15 1.88949 0.00000 0.00000 -0.00003 -0.00003 1.88946 A16 1.91607 0.00000 0.00000 0.00002 0.00002 1.91609 A17 1.89952 -0.00001 0.00000 -0.00007 -0.00007 1.89946 A18 1.96494 0.00000 0.00000 -0.00007 -0.00007 1.96487 A19 1.90891 -0.00001 0.00000 -0.00003 -0.00003 1.90889 A20 1.93463 0.00000 0.00000 -0.00004 -0.00004 1.93459 A21 1.93697 0.00001 0.00000 0.00001 0.00001 1.93698 A22 1.91181 0.00000 0.00000 0.00000 0.00000 1.91181 A23 1.90631 0.00000 0.00000 0.00002 0.00002 1.90633 A24 1.86459 0.00000 0.00000 0.00004 0.00004 1.86462 A25 1.90862 -0.00001 0.00000 -0.00002 -0.00002 1.90859 A26 1.91146 0.00001 0.00000 0.00007 0.00007 1.91154 A27 1.98532 0.00000 0.00000 -0.00010 -0.00010 1.98521 A28 1.95471 0.00000 0.00000 -0.00002 -0.00002 1.95468 A29 1.87230 0.00001 0.00000 0.00002 0.00002 1.87232 A30 1.83123 0.00000 0.00000 0.00005 0.00005 1.83128 A31 1.91146 0.00001 0.00000 0.00007 0.00007 1.91154 A32 1.90861 -0.00001 0.00000 -0.00002 -0.00002 1.90859 A33 1.98533 0.00000 0.00000 -0.00012 -0.00012 1.98521 A34 1.95471 0.00000 0.00000 -0.00002 -0.00002 1.95468 A35 1.83122 0.00000 0.00000 0.00005 0.00005 1.83128 A36 1.87229 0.00001 0.00000 0.00003 0.00003 1.87232 A37 2.12079 0.00000 0.00000 -0.00007 -0.00007 2.12072 A38 1.99736 0.00000 0.00000 -0.00002 -0.00002 1.99734 A39 2.16503 0.00001 0.00000 0.00009 0.00009 2.16512 A40 1.99736 0.00000 0.00000 -0.00002 -0.00002 1.99734 A41 2.12079 0.00000 0.00000 -0.00007 -0.00007 2.12072 A42 2.16503 0.00001 0.00000 0.00009 0.00009 2.16512 A43 1.89818 0.00001 0.00000 0.00005 0.00005 1.89823 A44 1.89818 0.00001 0.00000 0.00005 0.00005 1.89823 A45 1.88556 -0.00002 0.00000 0.00008 0.00008 1.88564 A46 1.92907 0.00000 0.00000 -0.00005 -0.00005 1.92901 A47 1.89905 0.00002 0.00000 0.00015 0.00015 1.89920 A48 1.92907 0.00000 0.00000 -0.00006 -0.00006 1.92901 A49 1.89905 0.00002 0.00000 0.00015 0.00015 1.89920 A50 1.92123 -0.00002 0.00000 -0.00026 -0.00026 1.92097 D1 -1.08160 0.00001 0.00000 0.00012 0.00012 -1.08148 D2 3.12043 0.00000 0.00000 0.00001 0.00001 3.12044 D3 0.95470 0.00001 0.00000 0.00008 0.00008 0.95477 D4 1.04196 0.00000 0.00000 0.00006 0.00006 1.04202 D5 -1.03919 0.00000 0.00000 -0.00005 -0.00005 -1.03924 D6 3.07826 0.00000 0.00000 0.00002 0.00002 3.07828 D7 3.07859 0.00000 0.00000 0.00012 0.00012 3.07871 D8 0.99744 0.00000 0.00000 0.00001 0.00001 0.99744 D9 -1.16830 0.00000 0.00000 0.00007 0.00007 -1.16822 D10 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D11 2.10977 0.00000 0.00000 -0.00006 -0.00006 2.10971 D12 -2.10438 0.00000 0.00000 -0.00003 -0.00003 -2.10441 D13 -2.10973 0.00000 0.00000 0.00002 0.00002 -2.10971 D14 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D15 2.06906 0.00000 0.00000 0.00001 0.00001 2.06907 D16 2.10442 0.00000 0.00000 -0.00001 -0.00001 2.10441 D17 -2.06902 0.00000 0.00000 -0.00005 -0.00005 -2.06907 D18 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D19 -1.06476 0.00000 0.00000 -0.00004 -0.00004 -1.06481 D20 1.08328 0.00000 0.00000 -0.00004 -0.00004 1.08324 D21 3.12583 0.00000 0.00000 0.00001 0.00001 3.12585 D22 1.03107 0.00000 0.00000 0.00009 0.00009 1.03116 D23 -3.10407 0.00000 0.00000 0.00010 0.00010 -3.10397 D24 -1.06152 0.00000 0.00000 0.00015 0.00015 -1.06137 D25 -3.09431 0.00000 0.00000 -0.00002 -0.00002 -3.09433 D26 -0.94627 0.00000 0.00000 -0.00001 -0.00001 -0.94628 D27 1.09628 0.00000 0.00000 0.00004 0.00004 1.09632 D28 -1.00791 -0.00001 0.00000 -0.00007 -0.00007 -1.00798 D29 2.13454 0.00000 0.00000 -0.00006 -0.00006 2.13448 D30 0.99705 -0.00001 0.00000 -0.00003 -0.00003 0.99702 D31 -2.14369 0.00000 0.00000 -0.00002 -0.00002 -2.14371 D32 3.12545 -0.00001 0.00000 -0.00009 -0.00009 3.12536 D33 -0.01529 0.00000 0.00000 -0.00007 -0.00007 -0.01536 D34 1.08159 -0.00001 0.00000 -0.00011 -0.00011 1.08148 D35 -1.04198 0.00000 0.00000 -0.00004 -0.00004 -1.04203 D36 -3.07861 0.00000 0.00000 -0.00010 -0.00010 -3.07871 D37 -3.12044 0.00000 0.00000 0.00001 0.00001 -3.12044 D38 1.03917 0.00000 0.00000 0.00007 0.00007 1.03924 D39 -0.99746 0.00000 0.00000 0.00001 0.00001 -0.99744 D40 -0.95472 -0.00001 0.00000 -0.00006 -0.00006 -0.95478 D41 -3.07829 0.00000 0.00000 0.00001 0.00001 -3.07828 D42 1.16827 0.00000 0.00000 -0.00005 -0.00005 1.16822 D43 -1.08330 0.00000 0.00000 0.00006 0.00006 -1.08324 D44 1.06474 0.00000 0.00000 0.00007 0.00007 1.06481 D45 -3.12586 0.00000 0.00000 0.00002 0.00002 -3.12585 D46 3.10405 0.00000 0.00000 -0.00008 -0.00008 3.10397 D47 -1.03109 0.00000 0.00000 -0.00007 -0.00007 -1.03116 D48 1.06149 0.00000 0.00000 -0.00012 -0.00012 1.06137 D49 0.94624 0.00000 0.00000 0.00004 0.00004 0.94628 D50 3.09428 0.00000 0.00000 0.00005 0.00005 3.09433 D51 -1.09632 0.00000 0.00000 -0.00001 -0.00001 -1.09633 D52 -2.13453 0.00000 0.00000 0.00005 0.00005 -2.13448 D53 1.00791 0.00001 0.00000 0.00007 0.00007 1.00798 D54 2.14370 0.00000 0.00000 0.00001 0.00001 2.14371 D55 -0.99704 0.00001 0.00000 0.00003 0.00003 -0.99702 D56 0.01529 0.00000 0.00000 0.00007 0.00007 0.01536 D57 -3.12545 0.00001 0.00000 0.00009 0.00009 -3.12536 D58 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D59 -2.12049 0.00000 0.00000 -0.00003 -0.00003 -2.12052 D60 2.13733 0.00000 0.00000 -0.00009 -0.00009 2.13724 D61 2.12053 0.00000 0.00000 -0.00001 -0.00001 2.12052 D62 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D63 -2.02535 0.00000 0.00000 -0.00008 -0.00008 -2.02542 D64 -2.13728 0.00000 0.00000 0.00003 0.00003 -2.13724 D65 2.02540 0.00000 0.00000 0.00002 0.00002 2.02542 D66 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D67 -1.86418 -0.00001 0.00000 -0.00044 -0.00044 -1.86462 D68 2.30598 -0.00001 0.00000 -0.00036 -0.00036 2.30562 D69 0.22448 0.00000 0.00000 -0.00037 -0.00037 0.22410 D70 1.86413 0.00001 0.00000 0.00049 0.00049 1.86462 D71 -0.22453 0.00000 0.00000 0.00043 0.00043 -0.22410 D72 -2.30604 0.00001 0.00000 0.00041 0.00041 -2.30563 D73 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D74 3.14072 0.00000 0.00000 -0.00002 -0.00002 3.14070 D75 -3.14072 0.00000 0.00000 0.00002 0.00002 -3.14070 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 -0.37483 0.00001 0.00000 0.00066 0.00066 -0.37417 D78 1.73778 0.00000 0.00000 0.00061 0.00061 1.73839 D79 -2.43386 -0.00001 0.00000 0.00035 0.00035 -2.43351 D80 0.37486 -0.00001 0.00000 -0.00068 -0.00068 0.37417 D81 -1.73775 0.00000 0.00000 -0.00063 -0.00063 -1.73839 D82 2.43388 0.00001 0.00000 -0.00038 -0.00038 2.43351 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001275 0.001800 YES RMS Displacement 0.000151 0.001200 YES Predicted change in Energy=-6.082524D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5573 -DE/DX = 0.0 ! ! R2 R(1,4) 1.556 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0974 -DE/DX = 0.0 ! ! R4 R(1,6) 1.0941 -DE/DX = 0.0 ! ! R5 R(2,9) 1.5493 -DE/DX = 0.0 ! ! R6 R(2,14) 1.0939 -DE/DX = 0.0 ! ! R7 R(2,17) 1.511 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5573 -DE/DX = 0.0 ! ! R9 R(3,11) 1.5493 -DE/DX = 0.0 ! ! R10 R(3,13) 1.0939 -DE/DX = 0.0 ! ! R11 R(3,15) 1.511 -DE/DX = 0.0 ! ! R12 R(4,7) 1.0974 -DE/DX = 0.0 ! ! R13 R(4,8) 1.0941 -DE/DX = 0.0 ! ! R14 R(9,10) 1.0971 -DE/DX = 0.0 ! ! R15 R(9,11) 1.5538 -DE/DX = -0.0001 ! ! R16 R(9,19) 1.425 -DE/DX = 0.0001 ! ! R17 R(11,12) 1.0971 -DE/DX = 0.0 ! ! R18 R(11,20) 1.425 -DE/DX = 0.0001 ! ! R19 R(15,16) 1.0866 -DE/DX = 0.0 ! ! R20 R(15,17) 1.3387 -DE/DX = 0.0 ! ! R21 R(17,18) 1.0866 -DE/DX = 0.0 ! ! R22 R(19,21) 1.4135 -DE/DX = 0.0 ! ! R23 R(20,21) 1.4135 -DE/DX = 0.0 ! ! R24 R(21,22) 1.0997 -DE/DX = 0.0 ! ! R25 R(21,23) 1.0968 -DE/DX = 0.0 ! ! A1 A(2,1,4) 109.3728 -DE/DX = 0.0 ! ! A2 A(2,1,5) 109.5383 -DE/DX = 0.0 ! ! A3 A(2,1,6) 109.2241 -DE/DX = 0.0 ! ! A4 A(4,1,5) 110.8462 -DE/DX = 0.0 ! ! A5 A(4,1,6) 110.98 -DE/DX = 0.0 ! ! A6 A(5,1,6) 106.8328 -DE/DX = 0.0 ! ! A7 A(1,2,9) 106.0768 -DE/DX = 0.0 ! ! A8 A(1,2,14) 111.0691 -DE/DX = 0.0 ! ! A9 A(1,2,17) 108.2599 -DE/DX = 0.0 ! ! A10 A(9,2,14) 109.7826 -DE/DX = 0.0 ! ! A11 A(9,2,17) 108.8342 -DE/DX = 0.0 ! ! A12 A(14,2,17) 112.5825 -DE/DX = 0.0 ! ! A13 A(4,3,11) 106.0766 -DE/DX = 0.0 ! ! A14 A(4,3,13) 111.069 -DE/DX = 0.0 ! ! A15 A(4,3,15) 108.2596 -DE/DX = 0.0 ! ! A16 A(11,3,13) 109.7826 -DE/DX = 0.0 ! ! A17 A(11,3,15) 108.8347 -DE/DX = 0.0 ! ! A18 A(13,3,15) 112.5825 -DE/DX = 0.0 ! ! A19 A(1,4,3) 109.3728 -DE/DX = 0.0 ! ! A20 A(1,4,7) 110.8463 -DE/DX = 0.0 ! ! A21 A(1,4,8) 110.98 -DE/DX = 0.0 ! ! A22 A(3,4,7) 109.5385 -DE/DX = 0.0 ! ! A23 A(3,4,8) 109.2237 -DE/DX = 0.0 ! ! A24 A(7,4,8) 106.8329 -DE/DX = 0.0 ! ! A25 A(2,9,10) 109.3557 -DE/DX = 0.0 ! ! A26 A(2,9,11) 109.5188 -DE/DX = 0.0 ! ! A27 A(2,9,19) 113.7502 -DE/DX = 0.0 ! ! A28 A(10,9,11) 111.9964 -DE/DX = 0.0 ! ! A29 A(10,9,19) 107.2746 -DE/DX = 0.0 ! ! A30 A(11,9,19) 104.9216 -DE/DX = 0.0 ! ! A31 A(3,11,9) 109.5188 -DE/DX = 0.0 ! ! A32 A(3,11,12) 109.3555 -DE/DX = 0.0 ! ! A33 A(3,11,20) 113.7509 -DE/DX = 0.0 ! ! A34 A(9,11,12) 111.9965 -DE/DX = 0.0 ! ! A35 A(9,11,20) 104.9214 -DE/DX = 0.0 ! ! A36 A(12,11,20) 107.2742 -DE/DX = 0.0 ! ! A37 A(3,15,16) 121.5123 -DE/DX = 0.0 ! ! A38 A(3,15,17) 114.4405 -DE/DX = 0.0 ! ! A39 A(16,15,17) 124.0472 -DE/DX = 0.0 ! ! A40 A(2,17,15) 114.4404 -DE/DX = 0.0 ! ! A41 A(2,17,18) 121.5123 -DE/DX = 0.0 ! ! A42 A(15,17,18) 124.0472 -DE/DX = 0.0 ! ! A43 A(9,19,21) 108.7576 -DE/DX = 0.0 ! ! A44 A(11,20,21) 108.7575 -DE/DX = 0.0 ! ! A45 A(19,21,20) 108.0349 -DE/DX = 0.0 ! ! A46 A(19,21,22) 110.5273 -DE/DX = 0.0 ! ! A47 A(19,21,23) 108.8077 -DE/DX = 0.0 ! ! A48 A(20,21,22) 110.5277 -DE/DX = 0.0 ! ! A49 A(20,21,23) 108.8075 -DE/DX = 0.0 ! ! A50 A(22,21,23) 110.0783 -DE/DX = 0.0 ! ! D1 D(4,1,2,9) -61.9714 -DE/DX = 0.0 ! ! D2 D(4,1,2,14) 178.7874 -DE/DX = 0.0 ! ! D3 D(4,1,2,17) 54.7001 -DE/DX = 0.0 ! ! D4 D(5,1,2,9) 59.7 -DE/DX = 0.0 ! ! D5 D(5,1,2,14) -59.5412 -DE/DX = 0.0 ! ! D6 D(5,1,2,17) 176.3715 -DE/DX = 0.0 ! ! D7 D(6,1,2,9) 176.3902 -DE/DX = 0.0 ! ! D8 D(6,1,2,14) 57.1489 -DE/DX = 0.0 ! ! D9 D(6,1,2,17) -66.9384 -DE/DX = 0.0 ! ! D10 D(2,1,4,3) 0.0008 -DE/DX = 0.0 ! ! D11 D(2,1,4,7) 120.8807 -DE/DX = 0.0 ! ! D12 D(2,1,4,8) -120.572 -DE/DX = 0.0 ! ! D13 D(5,1,4,3) -120.8787 -DE/DX = 0.0 ! ! D14 D(5,1,4,7) 0.0011 -DE/DX = 0.0 ! ! D15 D(5,1,4,8) 118.5485 -DE/DX = 0.0 ! ! D16 D(6,1,4,3) 120.5741 -DE/DX = 0.0 ! ! D17 D(6,1,4,7) -118.546 -DE/DX = 0.0 ! ! D18 D(6,1,4,8) 0.0013 -DE/DX = 0.0 ! ! D19 D(1,2,9,10) -61.0065 -DE/DX = 0.0 ! ! D20 D(1,2,9,11) 62.0673 -DE/DX = 0.0 ! ! D21 D(1,2,9,19) 179.0971 -DE/DX = 0.0 ! ! D22 D(14,2,9,10) 59.0761 -DE/DX = 0.0 ! ! D23 D(14,2,9,11) -177.8502 -DE/DX = 0.0 ! ! D24 D(14,2,9,19) -60.8204 -DE/DX = 0.0 ! ! D25 D(17,2,9,10) -177.2911 -DE/DX = 0.0 ! ! D26 D(17,2,9,11) -54.2173 -DE/DX = 0.0 ! ! D27 D(17,2,9,19) 62.8125 -DE/DX = 0.0 ! ! D28 D(1,2,17,15) -57.7489 -DE/DX = 0.0 ! ! D29 D(1,2,17,18) 122.3 -DE/DX = 0.0 ! ! D30 D(9,2,17,15) 57.1266 -DE/DX = 0.0 ! ! D31 D(9,2,17,18) -122.8245 -DE/DX = 0.0 ! ! D32 D(14,2,17,15) 179.075 -DE/DX = 0.0 ! ! D33 D(14,2,17,18) -0.8761 -DE/DX = 0.0 ! ! D34 D(11,3,4,1) 61.9705 -DE/DX = 0.0 ! ! D35 D(11,3,4,7) -59.7011 -DE/DX = 0.0 ! ! D36 D(11,3,4,8) -176.3913 -DE/DX = 0.0 ! ! D37 D(13,3,4,1) -178.7883 -DE/DX = 0.0 ! ! D38 D(13,3,4,7) 59.5401 -DE/DX = 0.0 ! ! D39 D(13,3,4,8) -57.1501 -DE/DX = 0.0 ! ! D40 D(15,3,4,1) -54.7013 -DE/DX = 0.0 ! ! D41 D(15,3,4,7) -176.3729 -DE/DX = 0.0 ! ! D42 D(15,3,4,8) 66.937 -DE/DX = 0.0 ! ! D43 D(4,3,11,9) -62.0687 -DE/DX = 0.0 ! ! D44 D(4,3,11,12) 61.005 -DE/DX = 0.0 ! ! D45 D(4,3,11,20) -179.0988 -DE/DX = 0.0 ! ! D46 D(13,3,11,9) 177.8489 -DE/DX = 0.0 ! ! D47 D(13,3,11,12) -59.0774 -DE/DX = 0.0 ! ! D48 D(13,3,11,20) 60.8189 -DE/DX = 0.0 ! ! D49 D(15,3,11,9) 54.2156 -DE/DX = 0.0 ! ! D50 D(15,3,11,12) 177.2894 -DE/DX = 0.0 ! ! D51 D(15,3,11,20) -62.8144 -DE/DX = 0.0 ! ! D52 D(4,3,15,16) -122.2998 -DE/DX = 0.0 ! ! D53 D(4,3,15,17) 57.7489 -DE/DX = 0.0 ! ! D54 D(11,3,15,16) 122.8249 -DE/DX = 0.0 ! ! D55 D(11,3,15,17) -57.1265 -DE/DX = 0.0 ! ! D56 D(13,3,15,16) 0.876 -DE/DX = 0.0 ! ! D57 D(13,3,15,17) -179.0753 -DE/DX = 0.0 ! ! D58 D(2,9,11,3) 0.0012 -DE/DX = 0.0 ! ! D59 D(2,9,11,12) -121.4948 -DE/DX = 0.0 ! ! D60 D(2,9,11,20) 122.46 -DE/DX = 0.0 ! ! D61 D(10,9,11,3) 121.4974 -DE/DX = 0.0 ! ! D62 D(10,9,11,12) 0.0014 -DE/DX = 0.0 ! ! D63 D(10,9,11,20) -116.0438 -DE/DX = 0.0 ! ! D64 D(19,9,11,3) -122.4569 -DE/DX = 0.0 ! ! D65 D(19,9,11,12) 116.0471 -DE/DX = 0.0 ! ! D66 D(19,9,11,20) 0.0019 -DE/DX = 0.0 ! ! D67 D(2,9,19,21) -106.8099 -DE/DX = 0.0 ! ! D68 D(10,9,19,21) 132.1232 -DE/DX = 0.0 ! ! D69 D(11,9,19,21) 12.8615 -DE/DX = 0.0 ! ! D70 D(3,11,20,21) 106.8071 -DE/DX = 0.0 ! ! D71 D(9,11,20,21) -12.8646 -DE/DX = 0.0 ! ! D72 D(12,11,20,21) -132.1262 -DE/DX = 0.0 ! ! D73 D(3,15,17,2) 0.0002 -DE/DX = 0.0 ! ! D74 D(3,15,17,18) 179.9498 -DE/DX = 0.0 ! ! D75 D(16,15,17,2) -179.9498 -DE/DX = 0.0 ! ! D76 D(16,15,17,18) -0.0001 -DE/DX = 0.0 ! ! D77 D(9,19,21,20) -21.4764 -DE/DX = 0.0 ! ! D78 D(9,19,21,22) 99.5675 -DE/DX = 0.0 ! ! D79 D(9,19,21,23) -139.4498 -DE/DX = 0.0 ! ! D80 D(11,20,21,19) 21.4777 -DE/DX = 0.0 ! ! D81 D(11,20,21,22) -99.5659 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 0 hours 9 minutes 29.0 seconds. File lengths (MBytes): RWF= 101 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 08 09:57:32 2018.