Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6008. 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 17-Oct-2017 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q2\exo\exo_q2_product_631G_llt15 .chk 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 -2.0213 -0.67102 -0.65897 C -2.0213 0.67102 -0.65897 C -0.793 1.30237 -0.02952 C -0.793 -1.30237 -0.02952 H -2.80165 -1.30833 -1.04283 H -2.80165 1.30833 -1.04282 H -0.81854 2.40916 -0.0406 H -0.81854 -2.40916 -0.0406 C -0.6934 -0.77208 1.42428 H -1.54 -1.15927 2.01699 H 0.22536 -1.1668 1.89398 C -0.6934 0.77208 1.42428 H 0.22536 1.1668 1.89399 H -1.53999 1.15927 2.01699 C 2.29448 0. 0.33639 H 3.34953 0. 0.0269 H 2.11874 0. 1.42141 O 1.67524 -1.15774 -0.2514 O 1.67524 1.15774 -0.2514 C 0.41763 -0.77874 -0.85071 H 0.4557 -1.23102 -1.86019 C 0.41764 0.77874 -0.85071 H 0.4557 1.23102 -1.86019 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.342 estimate D2E/DX2 ! ! R2 R(1,4) 1.5177 estimate D2E/DX2 ! ! R3 R(1,5) 1.0782 estimate D2E/DX2 ! ! R4 R(2,3) 1.5177 estimate D2E/DX2 ! ! R5 R(2,6) 1.0782 estimate D2E/DX2 ! ! R6 R(3,7) 1.1071 estimate D2E/DX2 ! ! R7 R(3,12) 1.5507 estimate D2E/DX2 ! ! R8 R(3,22) 1.5538 estimate D2E/DX2 ! ! R9 R(4,8) 1.1071 estimate D2E/DX2 ! ! R10 R(4,9) 1.5507 estimate D2E/DX2 ! ! R11 R(4,20) 1.5538 estimate D2E/DX2 ! ! R12 R(9,10) 1.1036 estimate D2E/DX2 ! ! R13 R(9,11) 1.1048 estimate D2E/DX2 ! ! R14 R(9,12) 1.5442 estimate D2E/DX2 ! ! R15 R(12,13) 1.1048 estimate D2E/DX2 ! ! R16 R(12,14) 1.1036 estimate D2E/DX2 ! ! R17 R(15,16) 1.0995 estimate D2E/DX2 ! ! R18 R(15,17) 1.0992 estimate D2E/DX2 ! ! R19 R(15,18) 1.4385 estimate D2E/DX2 ! ! R20 R(15,19) 1.4385 estimate D2E/DX2 ! ! R21 R(18,20) 1.4437 estimate D2E/DX2 ! ! R22 R(19,22) 1.4437 estimate D2E/DX2 ! ! R23 R(20,21) 1.1068 estimate D2E/DX2 ! ! R24 R(20,22) 1.5575 estimate D2E/DX2 ! ! R25 R(22,23) 1.1068 estimate D2E/DX2 ! ! A1 A(2,1,4) 114.5811 estimate D2E/DX2 ! ! A2 A(2,1,5) 126.2354 estimate D2E/DX2 ! ! A3 A(4,1,5) 119.177 estimate D2E/DX2 ! ! A4 A(1,2,3) 114.5811 estimate D2E/DX2 ! ! A5 A(1,2,6) 126.2354 estimate D2E/DX2 ! ! A6 A(3,2,6) 119.1771 estimate D2E/DX2 ! ! A7 A(2,3,7) 113.1432 estimate D2E/DX2 ! ! A8 A(2,3,12) 107.3695 estimate D2E/DX2 ! ! A9 A(2,3,22) 105.7354 estimate D2E/DX2 ! ! A10 A(7,3,12) 110.654 estimate D2E/DX2 ! ! A11 A(7,3,22) 110.4622 estimate D2E/DX2 ! ! A12 A(12,3,22) 109.2812 estimate D2E/DX2 ! ! A13 A(1,4,8) 113.1432 estimate D2E/DX2 ! ! A14 A(1,4,9) 107.3695 estimate D2E/DX2 ! ! A15 A(1,4,20) 105.7354 estimate D2E/DX2 ! ! A16 A(8,4,9) 110.654 estimate D2E/DX2 ! ! A17 A(8,4,20) 110.4622 estimate D2E/DX2 ! ! A18 A(9,4,20) 109.2812 estimate D2E/DX2 ! ! A19 A(4,9,10) 109.5279 estimate D2E/DX2 ! ! A20 A(4,9,11) 109.2576 estimate D2E/DX2 ! ! A21 A(4,9,12) 109.9969 estimate D2E/DX2 ! ! A22 A(10,9,11) 106.515 estimate D2E/DX2 ! ! A23 A(10,9,12) 110.5387 estimate D2E/DX2 ! ! A24 A(11,9,12) 110.9334 estimate D2E/DX2 ! ! A25 A(3,12,9) 109.9969 estimate D2E/DX2 ! ! A26 A(3,12,13) 109.2576 estimate D2E/DX2 ! ! A27 A(3,12,14) 109.5279 estimate D2E/DX2 ! ! A28 A(9,12,13) 110.9334 estimate D2E/DX2 ! ! A29 A(9,12,14) 110.5388 estimate D2E/DX2 ! ! A30 A(13,12,14) 106.5149 estimate D2E/DX2 ! ! A31 A(16,15,17) 115.5495 estimate D2E/DX2 ! ! A32 A(16,15,18) 107.3403 estimate D2E/DX2 ! ! A33 A(16,15,19) 107.3403 estimate D2E/DX2 ! ! A34 A(17,15,18) 109.5437 estimate D2E/DX2 ! ! A35 A(17,15,19) 109.5437 estimate D2E/DX2 ! ! A36 A(18,15,19) 107.1854 estimate D2E/DX2 ! ! A37 A(15,18,20) 109.4702 estimate D2E/DX2 ! ! A38 A(15,19,22) 109.4702 estimate D2E/DX2 ! ! A39 A(4,20,18) 111.7676 estimate D2E/DX2 ! ! A40 A(4,20,21) 111.7848 estimate D2E/DX2 ! ! A41 A(4,20,22) 109.6949 estimate D2E/DX2 ! ! A42 A(18,20,21) 103.9675 estimate D2E/DX2 ! ! A43 A(18,20,22) 105.2192 estimate D2E/DX2 ! ! A44 A(21,20,22) 114.119 estimate D2E/DX2 ! ! A45 A(3,22,19) 111.7676 estimate D2E/DX2 ! ! A46 A(3,22,20) 109.6948 estimate D2E/DX2 ! ! A47 A(3,22,23) 111.7847 estimate D2E/DX2 ! ! A48 A(19,22,20) 105.2192 estimate D2E/DX2 ! ! A49 A(19,22,23) 103.9675 estimate D2E/DX2 ! ! A50 A(20,22,23) 114.119 estimate D2E/DX2 ! ! D1 D(4,1,2,3) 0.0 estimate D2E/DX2 ! ! D2 D(4,1,2,6) -179.06 estimate D2E/DX2 ! ! D3 D(5,1,2,3) 179.06 estimate D2E/DX2 ! ! D4 D(5,1,2,6) 0.0 estimate D2E/DX2 ! ! D5 D(2,1,4,8) 179.8993 estimate D2E/DX2 ! ! D6 D(2,1,4,9) 57.5134 estimate D2E/DX2 ! ! D7 D(2,1,4,20) -59.0754 estimate D2E/DX2 ! ! D8 D(5,1,4,8) 0.7677 estimate D2E/DX2 ! ! D9 D(5,1,4,9) -121.6182 estimate D2E/DX2 ! ! D10 D(5,1,4,20) 121.793 estimate D2E/DX2 ! ! D11 D(1,2,3,7) -179.8993 estimate D2E/DX2 ! ! D12 D(1,2,3,12) -57.5134 estimate D2E/DX2 ! ! D13 D(1,2,3,22) 59.0754 estimate D2E/DX2 ! ! D14 D(6,2,3,7) -0.7677 estimate D2E/DX2 ! ! D15 D(6,2,3,12) 121.6182 estimate D2E/DX2 ! ! D16 D(6,2,3,22) -121.793 estimate D2E/DX2 ! ! D17 D(2,3,12,9) 54.7147 estimate D2E/DX2 ! ! D18 D(2,3,12,13) 176.7118 estimate D2E/DX2 ! ! D19 D(2,3,12,14) -66.9672 estimate D2E/DX2 ! ! D20 D(7,3,12,9) 178.6325 estimate D2E/DX2 ! ! D21 D(7,3,12,13) -59.3703 estimate D2E/DX2 ! ! D22 D(7,3,12,14) 56.9506 estimate D2E/DX2 ! ! D23 D(22,3,12,9) -59.5192 estimate D2E/DX2 ! ! D24 D(22,3,12,13) 62.4779 estimate D2E/DX2 ! ! D25 D(22,3,12,14) 178.7989 estimate D2E/DX2 ! ! D26 D(2,3,22,19) -172.2584 estimate D2E/DX2 ! ! D27 D(2,3,22,20) -55.9523 estimate D2E/DX2 ! ! D28 D(2,3,22,23) 71.6706 estimate D2E/DX2 ! ! D29 D(7,3,22,19) 64.9923 estimate D2E/DX2 ! ! D30 D(7,3,22,20) -178.7015 estimate D2E/DX2 ! ! D31 D(7,3,22,23) -51.0787 estimate D2E/DX2 ! ! D32 D(12,3,22,19) -56.9714 estimate D2E/DX2 ! ! D33 D(12,3,22,20) 59.3347 estimate D2E/DX2 ! ! D34 D(12,3,22,23) -173.0425 estimate D2E/DX2 ! ! D35 D(1,4,9,10) 66.9672 estimate D2E/DX2 ! ! D36 D(1,4,9,11) -176.7118 estimate D2E/DX2 ! ! D37 D(1,4,9,12) -54.7146 estimate D2E/DX2 ! ! D38 D(8,4,9,10) -56.9507 estimate D2E/DX2 ! ! D39 D(8,4,9,11) 59.3703 estimate D2E/DX2 ! ! D40 D(8,4,9,12) -178.6325 estimate D2E/DX2 ! ! D41 D(20,4,9,10) -178.7989 estimate D2E/DX2 ! ! D42 D(20,4,9,11) -62.4779 estimate D2E/DX2 ! ! D43 D(20,4,9,12) 59.5193 estimate D2E/DX2 ! ! D44 D(1,4,20,18) 172.2583 estimate D2E/DX2 ! ! D45 D(1,4,20,21) -71.6707 estimate D2E/DX2 ! ! D46 D(1,4,20,22) 55.9522 estimate D2E/DX2 ! ! D47 D(8,4,20,18) -64.9923 estimate D2E/DX2 ! ! D48 D(8,4,20,21) 51.0787 estimate D2E/DX2 ! ! D49 D(8,4,20,22) 178.7016 estimate D2E/DX2 ! ! D50 D(9,4,20,18) 56.9714 estimate D2E/DX2 ! ! D51 D(9,4,20,21) 173.0424 estimate D2E/DX2 ! ! D52 D(9,4,20,22) -59.3347 estimate D2E/DX2 ! ! D53 D(4,9,12,3) 0.0 estimate D2E/DX2 ! ! D54 D(4,9,12,13) -120.9965 estimate D2E/DX2 ! ! D55 D(4,9,12,14) 121.0776 estimate D2E/DX2 ! ! D56 D(10,9,12,3) -121.0776 estimate D2E/DX2 ! ! D57 D(10,9,12,13) 117.926 estimate D2E/DX2 ! ! D58 D(10,9,12,14) 0.0001 estimate D2E/DX2 ! ! D59 D(11,9,12,3) 120.9965 estimate D2E/DX2 ! ! D60 D(11,9,12,13) 0.0 estimate D2E/DX2 ! ! D61 D(11,9,12,14) -117.9259 estimate D2E/DX2 ! ! D62 D(16,15,18,20) -133.5143 estimate D2E/DX2 ! ! D63 D(17,15,18,20) 100.3085 estimate D2E/DX2 ! ! D64 D(19,15,18,20) -18.4652 estimate D2E/DX2 ! ! D65 D(16,15,19,22) 133.5144 estimate D2E/DX2 ! ! D66 D(17,15,19,22) -100.3084 estimate D2E/DX2 ! ! D67 D(18,15,19,22) 18.4652 estimate D2E/DX2 ! ! D68 D(15,18,20,4) -107.7595 estimate D2E/DX2 ! ! D69 D(15,18,20,21) 131.5027 estimate D2E/DX2 ! ! D70 D(15,18,20,22) 11.2341 estimate D2E/DX2 ! ! D71 D(15,19,22,3) 107.7594 estimate D2E/DX2 ! ! D72 D(15,19,22,20) -11.2341 estimate D2E/DX2 ! ! D73 D(15,19,22,23) -131.5027 estimate D2E/DX2 ! ! D74 D(4,20,22,3) 0.0 estimate D2E/DX2 ! ! D75 D(4,20,22,19) 120.3701 estimate D2E/DX2 ! ! D76 D(4,20,22,23) -126.3093 estimate D2E/DX2 ! ! D77 D(18,20,22,3) -120.3701 estimate D2E/DX2 ! ! D78 D(18,20,22,19) 0.0 estimate D2E/DX2 ! ! D79 D(18,20,22,23) 113.3206 estimate D2E/DX2 ! ! D80 D(21,20,22,3) 126.3094 estimate D2E/DX2 ! ! D81 D(21,20,22,19) -113.3205 estimate D2E/DX2 ! ! D82 D(21,20,22,23) 0.0001 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 -2.021304 -0.671017 -0.658968 2 6 0 -2.021304 0.671019 -0.658967 3 6 0 -0.792995 1.302371 -0.029521 4 6 0 -0.792996 -1.302371 -0.029523 5 1 0 -2.801651 -1.308329 -1.042825 6 1 0 -2.801651 1.308330 -1.042823 7 1 0 -0.818535 2.409157 -0.040598 8 1 0 -0.818536 -2.409156 -0.040601 9 6 0 -0.693404 -0.772079 1.424281 10 1 0 -1.539995 -1.159267 2.016991 11 1 0 0.225362 -1.166801 1.893984 12 6 0 -0.693404 0.772077 1.424282 13 1 0 0.225362 1.166798 1.893986 14 1 0 -1.539994 1.159265 2.016993 15 6 0 2.294481 0.000000 0.336393 16 1 0 3.349530 0.000000 0.026895 17 1 0 2.118738 0.000000 1.421411 18 8 0 1.675244 -1.157739 -0.251396 19 8 0 1.675244 1.157739 -0.251396 20 6 0 0.417634 -0.778737 -0.850713 21 1 0 0.455703 -1.231020 -1.860190 22 6 0 0.417635 0.778738 -0.850712 23 1 0 0.455703 1.231022 -1.860189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342036 0.000000 3 C 2.408154 1.517745 0.000000 4 C 1.517745 2.408155 2.604742 0.000000 5 H 1.078172 2.161968 3.446337 2.249780 0.000000 6 H 2.161967 1.078171 2.249781 3.446336 2.616659 7 H 3.364002 2.202307 1.107136 3.711632 4.330925 8 H 2.202307 3.364001 3.711631 1.107135 2.479721 9 C 2.472541 2.861079 2.535114 1.550701 3.289207 10 H 2.762391 3.277553 3.287230 2.183279 3.313076 11 H 3.436695 3.865572 3.291464 2.180668 4.219915 12 C 2.861078 2.472541 1.550701 2.535114 3.854791 13 H 3.865572 3.436695 2.180667 3.291464 4.890186 14 H 3.277554 2.762391 2.183279 3.287231 4.128351 15 C 4.479621 4.479621 3.370841 3.370842 5.439166 16 H 5.455871 5.455871 4.342795 4.342796 6.379111 17 H 4.681686 4.681686 3.504221 3.504222 5.656360 18 O 3.750664 4.144266 3.491930 2.482409 4.548805 19 O 4.144265 3.750664 2.482408 3.491930 5.172083 20 C 2.448834 2.843761 2.543814 1.553760 3.268206 21 H 2.809288 3.346080 3.365808 2.217134 3.359229 22 C 2.843761 2.448835 1.553760 2.543815 3.841427 23 H 3.346079 2.809288 2.217134 3.365809 4.210314 6 7 8 9 10 6 H 0.000000 7 H 2.479723 0.000000 8 H 4.330923 4.818313 0.000000 9 C 3.854790 3.504539 2.200354 0.000000 10 H 4.128350 4.181845 2.513247 1.103601 0.000000 11 H 4.890186 4.197595 2.525032 1.104788 1.769653 12 C 3.289207 2.200355 3.504538 1.544156 2.190459 13 H 4.219915 2.525033 4.197594 2.196360 2.922703 14 H 3.313076 2.513248 4.181844 2.190459 2.318532 15 C 5.439166 3.954368 3.954369 3.272165 4.344136 16 H 6.379111 4.814702 4.814703 4.346735 5.404798 17 H 5.656360 4.070514 4.070515 2.916206 3.883934 18 O 5.172083 4.357306 2.798110 2.926964 3.934888 19 O 4.548805 2.798109 4.357306 3.484621 4.566383 20 C 3.841426 3.513840 2.200605 2.531807 3.492970 21 H 4.210314 4.264444 2.514477 3.509818 4.361249 22 C 3.268207 2.200606 3.513839 2.969012 3.976418 23 H 3.359229 2.514477 4.264444 4.015047 4.972808 11 12 13 14 15 11 H 0.000000 12 C 2.196360 0.000000 13 H 2.333599 1.104788 0.000000 14 H 2.922704 1.103601 1.769652 0.000000 15 C 2.840558 3.272165 2.840558 4.344135 0.000000 16 H 3.822025 4.346735 3.822025 5.404797 1.099508 17 H 2.273680 2.916205 2.273679 3.883933 1.099159 18 O 2.589381 3.484620 3.479697 4.566383 1.438510 19 O 3.479698 2.926965 2.589383 3.934888 1.438510 20 C 2.778655 2.969012 3.369784 3.976418 2.353339 21 H 3.761782 4.015047 4.460541 4.972808 3.117931 22 C 3.369784 2.531808 2.778656 3.492971 2.353338 23 H 4.460541 3.509819 3.761783 4.361249 3.117931 16 17 18 19 20 16 H 0.000000 17 H 1.859980 0.000000 18 O 2.054517 2.082145 0.000000 19 O 2.054517 2.082145 2.315478 0.000000 20 C 3.157949 2.943252 1.443747 2.385519 0.000000 21 H 3.667524 3.879433 2.020116 3.127566 1.106821 22 C 3.157948 2.943251 2.385519 1.443746 1.557475 23 H 3.667524 3.879433 3.127567 2.020115 2.249360 21 22 23 21 H 0.000000 22 C 2.249360 0.000000 23 H 2.462042 1.106821 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 -2.021304 -0.671017 -0.658968 2 6 0 -2.021304 0.671019 -0.658967 3 6 0 -0.792995 1.302371 -0.029521 4 6 0 -0.792996 -1.302371 -0.029523 5 1 0 -2.801651 -1.308329 -1.042825 6 1 0 -2.801651 1.308330 -1.042823 7 1 0 -0.818535 2.409157 -0.040598 8 1 0 -0.818536 -2.409156 -0.040601 9 6 0 -0.693404 -0.772079 1.424281 10 1 0 -1.539995 -1.159267 2.016991 11 1 0 0.225362 -1.166801 1.893984 12 6 0 -0.693404 0.772077 1.424282 13 1 0 0.225362 1.166798 1.893986 14 1 0 -1.539994 1.159265 2.016993 15 6 0 2.294481 0.000000 0.336393 16 1 0 3.349530 0.000000 0.026895 17 1 0 2.118738 0.000000 1.421411 18 8 0 1.675244 -1.157739 -0.251396 19 8 0 1.675244 1.157739 -0.251396 20 6 0 0.417634 -0.778737 -0.850713 21 1 0 0.455703 -1.231020 -1.860190 22 6 0 0.417635 0.778738 -0.850712 23 1 0 0.455703 1.231022 -1.860189 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9949069 1.1849605 1.0822296 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -3.819710976585 -1.268038381243 -1.245269280790 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 -3.819710976585 -1.268038381243 -1.245269280790 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 -3.819710976585 -1.268038381243 -1.245269280790 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -3.819710976585 -1.268038381243 -1.245269280790 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -3.819710913846 1.268042119231 -1.245267391064 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 -3.819710913846 1.268042119231 -1.245267391064 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 -3.819710913846 1.268042119231 -1.245267391064 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -3.819710913846 1.268042119231 -1.245267391064 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -1.498543267771 2.461124435257 -0.055786835623 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 -1.498543267771 2.461124435257 -0.055786835623 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 -1.498543267771 2.461124435257 -0.055786835623 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -1.498543267771 2.461124435257 -0.055786835623 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -1.498545279268 -2.461124591567 -0.055790615076 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 -1.498545279268 -2.461124591567 -0.055790615076 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 -1.498545279268 -2.461124591567 -0.055790615076 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -1.498545279268 -2.461124591567 -0.055790615076 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 -5.294353124998 -2.472383485963 -1.970653884981 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 -5.294353124998 -2.472383485963 -1.970653884981 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 -5.294353002670 2.472385407187 -1.970650105529 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 -5.294353002670 2.472385407187 -1.970650105529 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 21 S 3 bf 65 - 65 -1.546806821464 4.552646864163 -0.076719331997 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 -1.546806821464 4.552646864163 -0.076719331997 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 -1.546808936444 -4.552645128359 -0.076725001176 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 -1.546808936444 -4.552645128359 -0.076725001176 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 25 S 6 bf 69 - 69 -1.310343649451 -1.459017945763 2.691500795818 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 -1.310343649451 -1.459017945763 2.691500795818 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 -1.310343649451 -1.459017945763 2.691500795818 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 28 D 1 bf 78 - 83 -1.310343649451 -1.459017945763 2.691500795818 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 29 S 3 bf 84 - 84 -2.910168804118 -2.190697188125 3.811560372041 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 -2.910168804118 -2.190697188125 3.811560372041 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 31 S 3 bf 86 - 86 0.425872452303 -2.204934467340 3.579110829613 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 32 S 1 bf 87 - 87 0.425872452303 -2.204934467340 3.579110829613 0.1612777588D+00 0.1000000000D+01 Atom C12 Shell 33 S 6 bf 88 - 88 -1.310343577262 1.459014000689 2.691502685544 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 C12 Shell 34 SP 3 bf 89 - 92 -1.310343577262 1.459014000689 2.691502685544 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 C12 Shell 35 SP 1 bf 93 - 96 -1.310343577262 1.459014000689 2.691502685544 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 36 D 1 bf 97 - 102 -1.310343577262 1.459014000689 2.691502685544 0.8000000000D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 0.425872561398 2.204928546636 3.579114609065 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 0.425872561398 2.204928546636 3.579114609065 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 -2.910166806001 2.190693322207 3.811564151493 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 -2.910166806001 2.190693322207 3.811564151493 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 4.335940753200 -0.000000222493 0.635690412565 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 4.335940753200 -0.000000222493 0.635690412565 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 4.335940753200 -0.000000222493 0.635690412565 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 4.335940753200 -0.000000222493 0.635690412565 0.8000000000D+00 0.1000000000D+01 Atom H16 Shell 45 S 3 bf 122 - 122 6.329694419975 -0.000000271816 0.050823953890 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 6.329694419975 -0.000000271816 0.050823953890 0.1612777588D+00 0.1000000000D+01 Atom H17 Shell 47 S 3 bf 124 - 124 4.003834613429 -0.000000214277 2.686077281817 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 48 S 1 bf 125 - 125 4.003834613429 -0.000000214277 2.686077281817 0.1612777588D+00 0.1000000000D+01 Atom O18 Shell 49 S 6 bf 126 - 126 3.165752357727 -2.187809836905 -0.475069821357 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 O18 Shell 50 SP 3 bf 127 - 130 3.165752357727 -2.187809836905 -0.475069821357 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 O18 Shell 51 SP 1 bf 131 - 134 3.165752357727 -2.187809836905 -0.475069821357 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O18 Shell 52 D 1 bf 135 - 140 3.165752357727 -2.187809836905 -0.475069821357 0.8000000000D+00 0.1000000000D+01 Atom O19 Shell 53 S 6 bf 141 - 141 3.165752465975 2.187809449817 -0.475069821357 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 3.165752465975 2.187809449817 -0.475069821357 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 3.165752465975 2.187809449817 -0.475069821357 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O19 Shell 56 D 1 bf 150 - 155 3.165752465975 2.187809449817 -0.475069821357 0.8000000000D+00 0.1000000000D+01 Atom C20 Shell 57 S 6 bf 156 - 156 0.789213893467 -1.471599794296 -1.607614818140 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 C20 Shell 58 SP 3 bf 157 - 160 0.789213893467 -1.471599794296 -1.607614818140 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 C20 Shell 59 SP 1 bf 161 - 164 0.789213893467 -1.471599794296 -1.607614818140 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C20 Shell 60 D 1 bf 165 - 170 0.789213893467 -1.471599794296 -1.607614818140 0.8000000000D+00 0.1000000000D+01 Atom H21 Shell 61 S 3 bf 171 - 171 0.861153856476 -2.326290800636 -3.515249885587 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 62 S 1 bf 172 - 172 0.861153856476 -2.326290800636 -3.515249885587 0.1612777588D+00 0.1000000000D+01 Atom C22 Shell 63 S 6 bf 173 - 173 0.789215856004 1.471601414520 -1.607612928414 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 C22 Shell 64 SP 3 bf 174 - 177 0.789215856004 1.471601414520 -1.607612928414 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 C22 Shell 65 SP 1 bf 178 - 181 0.789215856004 1.471601414520 -1.607612928414 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C22 Shell 66 D 1 bf 182 - 187 0.789215856004 1.471601414520 -1.607612928414 0.8000000000D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 0.861153971575 2.326294307026 -3.515247995861 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 0.861153971575 2.326294307026 -3.515247995861 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 675.1503158685 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= 7.04D-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=164757679. 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) = -500.580171387 A.U. after 12 cycles NFock= 12 Conv=0.76D-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 -- -19.14763 -19.14763 -10.27742 -10.24072 -10.24055 Alpha occ. eigenvalues -- -10.19395 -10.19393 -10.18545 -10.18462 -10.18385 Alpha occ. eigenvalues -- -10.18365 -1.06645 -0.98008 -0.86155 -0.74917 Alpha occ. eigenvalues -- -0.74812 -0.74033 -0.63807 -0.61420 -0.59073 Alpha occ. eigenvalues -- -0.58676 -0.52513 -0.50804 -0.49502 -0.47927 Alpha occ. eigenvalues -- -0.44840 -0.43074 -0.42883 -0.40658 -0.40356 Alpha occ. eigenvalues -- -0.39714 -0.38517 -0.37263 -0.35265 -0.32934 Alpha occ. eigenvalues -- -0.32199 -0.30265 -0.30192 -0.26083 -0.25983 Alpha occ. eigenvalues -- -0.23696 Alpha virt. eigenvalues -- 0.01186 0.07740 0.09617 0.10964 0.12301 Alpha virt. eigenvalues -- 0.13058 0.13836 0.14128 0.15495 0.17104 Alpha virt. eigenvalues -- 0.17111 0.17182 0.19827 0.20077 0.21004 Alpha virt. eigenvalues -- 0.21294 0.22476 0.22575 0.24148 0.24397 Alpha virt. eigenvalues -- 0.25304 0.27978 0.31427 0.34448 0.39524 Alpha virt. eigenvalues -- 0.42258 0.48624 0.49999 0.51478 0.53132 Alpha virt. eigenvalues -- 0.54811 0.55662 0.56265 0.59283 0.59885 Alpha virt. eigenvalues -- 0.60435 0.62275 0.63955 0.64069 0.66157 Alpha virt. eigenvalues -- 0.67635 0.67882 0.71029 0.71287 0.76818 Alpha virt. eigenvalues -- 0.79122 0.80528 0.80981 0.82923 0.83011 Alpha virt. eigenvalues -- 0.83961 0.84421 0.85291 0.85981 0.86572 Alpha virt. eigenvalues -- 0.87999 0.89806 0.91348 0.91364 0.93357 Alpha virt. eigenvalues -- 0.93759 0.94216 0.96162 1.03121 1.03662 Alpha virt. eigenvalues -- 1.07406 1.10333 1.11336 1.16168 1.17373 Alpha virt. eigenvalues -- 1.20413 1.22199 1.25961 1.30555 1.33185 Alpha virt. eigenvalues -- 1.37715 1.39371 1.49003 1.49427 1.53749 Alpha virt. eigenvalues -- 1.58190 1.58969 1.63599 1.64059 1.67748 Alpha virt. eigenvalues -- 1.69806 1.71823 1.73121 1.76150 1.77609 Alpha virt. eigenvalues -- 1.79277 1.82335 1.82693 1.86583 1.89716 Alpha virt. eigenvalues -- 1.92389 1.93223 1.96652 1.99089 2.00906 Alpha virt. eigenvalues -- 2.02538 2.04852 2.05060 2.07266 2.10164 Alpha virt. eigenvalues -- 2.11854 2.12480 2.18822 2.19886 2.20277 Alpha virt. eigenvalues -- 2.23604 2.25160 2.30641 2.35091 2.37166 Alpha virt. eigenvalues -- 2.38500 2.40628 2.42827 2.43781 2.44723 Alpha virt. eigenvalues -- 2.47305 2.53461 2.57489 2.60878 2.66171 Alpha virt. eigenvalues -- 2.66694 2.69714 2.69735 2.73107 2.77436 Alpha virt. eigenvalues -- 2.78663 2.82348 2.87194 2.89518 2.91332 Alpha virt. eigenvalues -- 2.99837 3.15198 3.99748 4.17102 4.18461 Alpha virt. eigenvalues -- 4.26441 4.28145 4.41682 4.42835 4.55718 Alpha virt. eigenvalues -- 4.56501 4.70947 5.02851 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.14763 -19.14763 -10.27742 -10.24072 -10.24055 1 1 C 1S -0.00002 0.00002 -0.00002 -0.00009 -0.00008 2 2S -0.00011 0.00009 -0.00008 -0.00022 -0.00019 3 2PX -0.00003 0.00002 -0.00001 -0.00007 -0.00009 4 2PY 0.00001 0.00001 -0.00005 -0.00001 0.00004 5 2PZ 0.00000 0.00000 0.00002 -0.00002 -0.00011 6 3S 0.00103 -0.00049 0.00017 0.00057 -0.00049 7 3PX 0.00059 -0.00026 0.00030 0.00022 -0.00003 8 3PY 0.00029 0.00006 0.00027 -0.00010 -0.00075 9 3PZ 0.00019 -0.00004 0.00013 0.00006 -0.00001 10 4XX 0.00000 0.00000 0.00000 0.00000 0.00001 11 4YY -0.00003 0.00003 -0.00002 -0.00005 -0.00014 12 4ZZ -0.00005 0.00006 -0.00003 -0.00011 -0.00011 13 4XY 0.00000 0.00001 0.00000 -0.00001 0.00004 14 4XZ 0.00001 0.00000 0.00002 -0.00005 -0.00007 15 4YZ -0.00001 0.00000 0.00000 -0.00006 -0.00003 16 2 C 1S 0.00002 0.00002 -0.00002 -0.00009 0.00008 17 2S 0.00011 0.00009 -0.00008 -0.00022 0.00019 18 2PX 0.00003 0.00002 -0.00001 -0.00007 0.00009 19 2PY 0.00001 -0.00001 0.00005 0.00001 0.00004 20 2PZ 0.00000 0.00000 0.00002 -0.00002 0.00011 21 3S -0.00104 -0.00047 0.00017 0.00057 0.00049 22 3PX -0.00059 -0.00025 0.00030 0.00022 0.00003 23 3PY 0.00029 -0.00007 -0.00027 0.00010 -0.00075 24 3PZ -0.00019 -0.00004 0.00013 0.00006 0.00001 25 4XX 0.00000 0.00000 0.00000 0.00000 -0.00001 26 4YY 0.00003 0.00003 -0.00002 -0.00005 0.00014 27 4ZZ 0.00005 0.00006 -0.00003 -0.00011 0.00011 28 4XY 0.00000 -0.00001 0.00000 0.00001 0.00004 29 4XZ -0.00001 0.00000 0.00002 -0.00005 0.00007 30 4YZ -0.00001 0.00000 0.00000 0.00006 -0.00003 31 3 C 1S 0.00001 0.00001 0.00006 0.00129 -0.00122 32 2S 0.00002 0.00004 0.00022 -0.00023 0.00062 33 2PX 0.00003 0.00005 0.00000 -0.00007 -0.00024 34 2PY -0.00001 0.00000 -0.00004 0.00006 -0.00006 35 2PZ 0.00001 0.00001 0.00002 0.00000 0.00026 36 3S 0.00050 0.00013 -0.00141 0.00331 -0.00736 37 3PX -0.00018 -0.00028 -0.00033 0.00180 -0.00265 38 3PY -0.00021 -0.00004 0.00080 -0.00065 0.00253 39 3PZ 0.00000 -0.00026 -0.00060 -0.00052 0.00021 40 4XX 0.00002 -0.00001 0.00002 -0.00022 0.00013 41 4YY 0.00003 0.00002 0.00004 -0.00012 0.00024 42 4ZZ 0.00001 0.00001 0.00004 -0.00023 0.00027 43 4XY 0.00002 0.00003 0.00003 -0.00001 0.00006 44 4XZ 0.00002 0.00000 -0.00004 0.00006 -0.00007 45 4YZ -0.00001 0.00000 0.00003 -0.00004 0.00001 46 4 C 1S -0.00001 0.00001 0.00006 0.00129 0.00122 47 2S -0.00002 0.00004 0.00022 -0.00023 -0.00062 48 2PX -0.00003 0.00005 0.00000 -0.00007 0.00024 49 2PY -0.00001 0.00000 0.00004 -0.00006 -0.00006 50 2PZ -0.00001 0.00001 0.00002 0.00000 -0.00026 51 3S -0.00049 0.00014 -0.00141 0.00331 0.00736 52 3PX 0.00017 -0.00028 -0.00033 0.00180 0.00265 53 3PY -0.00021 0.00004 -0.00080 0.00065 0.00253 54 3PZ -0.00001 -0.00026 -0.00060 -0.00052 -0.00021 55 4XX -0.00002 -0.00001 0.00002 -0.00022 -0.00013 56 4YY -0.00003 0.00002 0.00004 -0.00012 -0.00024 57 4ZZ -0.00001 0.00001 0.00004 -0.00023 -0.00027 58 4XY 0.00002 -0.00003 -0.00003 0.00001 0.00006 59 4XZ -0.00002 0.00000 -0.00004 0.00006 0.00007 60 4YZ -0.00001 0.00000 -0.00003 0.00004 0.00001 61 5 H 1S 0.00002 0.00001 0.00003 0.00001 -0.00002 62 2S 0.00017 -0.00004 0.00016 -0.00001 -0.00013 63 6 H 1S -0.00002 0.00001 0.00003 0.00001 0.00002 64 2S -0.00017 -0.00004 0.00016 -0.00001 0.00013 65 7 H 1S 0.00001 0.00001 0.00001 -0.00014 0.00010 66 2S 0.00004 0.00002 -0.00023 0.00015 -0.00026 67 8 H 1S -0.00001 0.00001 0.00001 -0.00014 -0.00010 68 2S -0.00004 0.00002 -0.00023 0.00015 0.00026 69 9 C 1S -0.00001 -0.00001 -0.00006 -0.00010 -0.00017 70 2S -0.00002 -0.00007 -0.00014 -0.00021 -0.00045 71 2PX -0.00005 0.00001 -0.00011 -0.00012 -0.00014 72 2PY 0.00000 -0.00003 -0.00005 -0.00005 0.00005 73 2PZ 0.00004 -0.00002 0.00000 0.00015 0.00027 74 3S 0.00018 0.00038 0.00111 0.00006 0.00066 75 3PX 0.00021 0.00008 0.00034 0.00053 0.00153 76 3PY 0.00012 -0.00003 -0.00011 0.00016 0.00105 77 3PZ -0.00025 -0.00004 -0.00055 -0.00021 -0.00027 78 4XX -0.00004 -0.00002 -0.00009 -0.00006 -0.00011 79 4YY -0.00002 -0.00001 -0.00007 -0.00010 -0.00014 80 4ZZ -0.00001 -0.00002 -0.00001 -0.00006 -0.00016 81 4XY 0.00001 0.00000 -0.00005 0.00002 0.00009 82 4XZ 0.00003 -0.00002 0.00002 -0.00005 -0.00006 83 4YZ -0.00001 0.00000 0.00002 0.00001 -0.00008 84 10 H 1S 0.00003 -0.00002 0.00000 0.00003 0.00008 85 2S 0.00015 -0.00001 0.00018 0.00047 0.00094 86 11 H 1S -0.00008 0.00003 -0.00009 -0.00002 -0.00017 87 2S 0.00010 -0.00018 -0.00021 -0.00038 -0.00045 88 12 C 1S 0.00001 -0.00001 -0.00006 -0.00010 0.00017 89 2S 0.00002 -0.00007 -0.00014 -0.00021 0.00045 90 2PX 0.00005 0.00001 -0.00011 -0.00012 0.00014 91 2PY 0.00000 0.00003 0.00005 0.00005 0.00005 92 2PZ -0.00004 -0.00002 0.00000 0.00015 -0.00027 93 3S -0.00018 0.00038 0.00111 0.00006 -0.00066 94 3PX -0.00021 0.00008 0.00034 0.00053 -0.00153 95 3PY 0.00012 0.00003 0.00011 -0.00016 0.00105 96 3PZ 0.00025 -0.00005 -0.00055 -0.00021 0.00027 97 4XX 0.00004 -0.00002 -0.00009 -0.00006 0.00011 98 4YY 0.00002 -0.00002 -0.00007 -0.00010 0.00014 99 4ZZ 0.00001 -0.00002 -0.00001 -0.00006 0.00016 100 4XY 0.00001 0.00000 0.00005 -0.00002 0.00009 101 4XZ -0.00003 -0.00002 0.00002 -0.00005 0.00006 102 4YZ -0.00001 0.00000 -0.00002 -0.00001 -0.00008 103 13 H 1S 0.00008 0.00002 -0.00009 -0.00002 0.00017 104 2S -0.00010 -0.00018 -0.00021 -0.00038 0.00045 105 14 H 1S -0.00003 -0.00002 0.00000 0.00003 -0.00008 106 2S -0.00015 -0.00001 0.00018 0.00047 -0.00094 107 15 C 1S 0.00000 0.00003 0.99308 0.00006 0.00000 108 2S 0.00000 0.00033 0.04860 -0.00066 0.00000 109 2PX 0.00000 -0.00017 -0.00073 0.00005 0.00000 110 2PY 0.00041 0.00000 0.00000 0.00000 0.00017 111 2PZ 0.00000 -0.00020 -0.00049 -0.00005 0.00000 112 3S -0.00003 -0.00294 -0.01443 0.00259 0.00000 113 3PX 0.00001 0.00055 0.00109 -0.00150 0.00000 114 3PY -0.00111 0.00001 0.00000 0.00000 -0.00002 115 3PZ 0.00001 0.00067 0.00011 -0.00037 0.00000 116 4XX 0.00000 0.00012 -0.00869 0.00004 0.00000 117 4YY 0.00000 0.00042 -0.00875 -0.00006 0.00000 118 4ZZ 0.00000 0.00012 -0.00872 -0.00012 0.00000 119 4XY -0.00015 0.00000 0.00000 0.00000 -0.00002 120 4XZ 0.00000 0.00010 -0.00002 0.00020 0.00000 121 4YZ -0.00017 0.00000 0.00000 0.00000 0.00003 122 16 H 1S 0.00000 0.00018 -0.00019 -0.00002 0.00000 123 2S 0.00000 0.00011 0.00235 0.00025 0.00000 124 17 H 1S 0.00000 0.00013 -0.00005 -0.00017 0.00000 125 2S 0.00000 0.00008 0.00298 -0.00034 0.00000 126 18 O 1S -0.69460 0.70923 -0.00010 -0.00007 -0.00019 127 2S -0.01795 0.01841 -0.00013 -0.00015 -0.00071 128 2PX 0.00022 -0.00022 -0.00009 0.00008 0.00006 129 2PY -0.00057 0.00056 -0.00002 0.00000 -0.00002 130 2PZ -0.00003 0.00005 -0.00006 0.00005 0.00000 131 3S -0.00921 0.00931 0.00191 0.00141 0.00587 132 3PX 0.00034 -0.00020 0.00062 -0.00065 -0.00168 133 3PY -0.00021 0.00038 0.00000 -0.00030 0.00068 134 3PZ 0.00008 -0.00007 0.00039 -0.00031 -0.00015 135 4XX 0.00577 -0.00586 -0.00024 -0.00037 -0.00052 136 4YY 0.00576 -0.00595 -0.00052 -0.00006 -0.00050 137 4ZZ 0.00575 -0.00585 -0.00009 -0.00021 -0.00047 138 4XY 0.00001 0.00000 -0.00016 0.00007 0.00007 139 4XZ 0.00001 -0.00005 -0.00016 -0.00021 -0.00027 140 4YZ 0.00002 -0.00002 -0.00021 0.00002 0.00009 141 19 O 1S 0.70922 0.69461 -0.00010 -0.00007 0.00019 142 2S 0.01833 0.01803 -0.00013 -0.00015 0.00071 143 2PX -0.00022 -0.00021 -0.00009 0.00008 -0.00006 144 2PY -0.00058 -0.00055 0.00002 0.00000 -0.00002 145 2PZ 0.00003 0.00005 -0.00006 0.00005 0.00000 146 3S 0.00940 0.00912 0.00191 0.00142 -0.00587 147 3PX -0.00034 -0.00019 0.00062 -0.00065 0.00168 148 3PY -0.00022 -0.00038 0.00000 0.00030 0.00068 149 3PZ -0.00008 -0.00007 0.00039 -0.00031 0.00015 150 4XX -0.00590 -0.00574 -0.00024 -0.00037 0.00052 151 4YY -0.00588 -0.00582 -0.00052 -0.00006 0.00050 152 4ZZ -0.00587 -0.00573 -0.00009 -0.00021 0.00047 153 4XY 0.00001 0.00000 0.00016 -0.00007 0.00007 154 4XZ -0.00001 -0.00005 -0.00016 -0.00021 0.00027 155 4YZ 0.00002 0.00002 0.00021 -0.00002 0.00009 156 20 C 1S -0.00001 0.00000 -0.00018 0.70221 0.70263 157 2S -0.00009 0.00015 -0.00041 0.03502 0.03654 158 2PX -0.00023 0.00019 -0.00003 0.00036 0.00026 159 2PY 0.00009 -0.00009 -0.00015 0.00010 -0.00002 160 2PZ -0.00010 0.00008 -0.00002 0.00042 0.00053 161 3S 0.00162 -0.00123 0.00131 -0.01058 -0.02666 162 3PX 0.00121 -0.00065 0.00064 0.00027 0.00017 163 3PY -0.00024 0.00036 0.00045 0.00072 -0.00519 164 3PZ 0.00046 -0.00016 0.00087 -0.00158 -0.00539 165 4XX -0.00019 0.00013 0.00007 -0.00615 -0.00588 166 4YY -0.00009 0.00002 -0.00008 -0.00640 -0.00577 167 4ZZ -0.00005 0.00004 -0.00006 -0.00607 -0.00566 168 4XY 0.00006 -0.00007 0.00003 -0.00005 0.00001 169 4XZ -0.00008 0.00007 0.00013 0.00005 0.00002 170 4YZ 0.00003 -0.00005 0.00002 0.00012 -0.00002 171 21 H 1S -0.00008 0.00008 0.00004 -0.00019 0.00010 172 2S 0.00000 0.00008 0.00021 0.00147 0.00075 173 22 C 1S 0.00001 0.00000 -0.00018 0.70225 -0.70259 174 2S 0.00009 0.00015 -0.00041 0.03503 -0.03654 175 2PX 0.00024 0.00019 -0.00003 0.00036 -0.00026 176 2PY 0.00009 0.00009 0.00015 -0.00010 -0.00002 177 2PZ 0.00010 0.00008 -0.00002 0.00042 -0.00053 178 3S -0.00165 -0.00120 0.00131 -0.01058 0.02666 179 3PX -0.00123 -0.00062 0.00064 0.00027 -0.00017 180 3PY -0.00025 -0.00036 -0.00045 -0.00072 -0.00519 181 3PZ -0.00047 -0.00015 0.00087 -0.00158 0.00539 182 4XX 0.00019 0.00013 0.00007 -0.00615 0.00588 183 4YY 0.00010 0.00002 -0.00008 -0.00640 0.00577 184 4ZZ 0.00005 0.00004 -0.00006 -0.00607 0.00566 185 4XY 0.00006 0.00007 -0.00003 0.00005 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-0.001001 -0.002143 10 H 0.004334 -0.011334 0.000028 -0.000002 0.000003 0.000184 11 H -0.010892 0.004334 -0.000878 0.000142 0.000132 0.010295 12 C 0.360278 0.368138 0.000532 0.000144 -0.001001 0.000942 13 H 0.592699 -0.035493 -0.000878 0.000142 0.000132 -0.000406 14 H -0.035493 0.593569 0.000028 -0.000002 0.000003 -0.000019 15 C -0.000878 0.000028 4.661035 0.371794 0.347650 0.254741 16 H 0.000142 -0.000002 0.371794 0.604596 -0.062484 -0.034364 17 H 0.000132 0.000003 0.347650 -0.062484 0.684268 -0.052613 18 O -0.000406 -0.000019 0.254741 -0.034364 -0.052613 8.286403 19 O 0.010294 0.000184 0.254741 -0.034364 -0.052613 -0.046040 20 C 0.002704 0.000180 -0.053700 0.002740 0.002400 0.219239 21 H -0.000033 0.000008 0.005784 0.000197 -0.000563 -0.044325 22 C -0.010019 0.004390 -0.053700 0.002740 0.002400 -0.031250 23 H 0.000240 -0.000132 0.005784 0.000197 -0.000563 0.002536 19 20 21 22 23 1 C 0.000858 -0.036276 0.001914 -0.016836 0.001161 2 C 0.002649 -0.016836 0.001161 -0.036276 0.001914 3 C -0.046743 -0.046616 0.003153 0.344452 -0.057186 4 C -0.001103 0.344452 -0.057186 -0.046616 0.003153 5 H 0.000003 0.002529 0.000257 -0.000007 0.000006 6 H -0.000059 -0.000007 0.000006 0.002529 0.000257 7 H 0.000921 0.005106 -0.000130 -0.035563 -0.004831 8 H -0.000068 -0.035563 -0.004831 0.005106 -0.000130 9 C 0.000942 -0.025011 0.005565 -0.024038 0.000035 10 H -0.000019 0.004390 -0.000132 0.000180 0.000008 11 H -0.000406 -0.010019 0.000240 0.002704 -0.000033 12 C -0.002143 -0.024038 0.000035 -0.025011 0.005565 13 H 0.010294 0.002704 -0.000033 -0.010019 0.000240 14 H 0.000184 0.000180 0.000008 0.004390 -0.000132 15 C 0.254741 -0.053700 0.005784 -0.053700 0.005784 16 H -0.034364 0.002740 0.000197 0.002740 0.000197 17 H -0.052613 0.002400 -0.000563 0.002400 -0.000563 18 O -0.046040 0.219239 -0.044325 -0.031250 0.002536 19 O 8.286403 -0.031250 0.002536 0.219240 -0.044325 20 C -0.031250 4.901091 0.374895 0.326158 -0.034081 21 H 0.002536 0.374895 0.607858 -0.034081 -0.005356 22 C 0.219240 0.326158 -0.034081 4.901090 0.374895 23 H -0.044325 -0.034081 -0.005356 0.374895 0.607859 Mulliken charges: 1 1 C -0.118459 2 C -0.118459 3 C -0.145189 4 C -0.145189 5 H 0.131314 6 H 0.131314 7 H 0.129606 8 H 0.129606 9 C -0.278816 10 H 0.140511 11 H 0.148172 12 C -0.278816 13 H 0.148172 14 H 0.140511 15 C 0.206031 16 H 0.149149 17 H 0.128738 18 O -0.519640 19 O -0.519639 20 C 0.127512 21 H 0.143030 22 C 0.127512 23 H 0.143030 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.012855 2 C 0.012855 3 C -0.015583 4 C -0.015583 9 C 0.009866 12 C 0.009866 15 C 0.483918 18 O -0.519640 19 O -0.519639 20 C 0.270542 22 C 0.270542 Electronic spatial extent (au): = 1324.6017 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3627 Y= 0.0000 Z= 0.1179 Tot= 1.3678 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.5441 YY= -66.7323 ZZ= -63.3265 XY= 0.0000 XZ= 2.0283 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3236 YY= -1.8647 ZZ= 1.5411 XY= 0.0000 XZ= 2.0283 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 19.2891 YYY= 0.0000 ZZZ= -2.6997 XYY= -9.5742 XXY= 0.0000 XXZ= 1.7841 XZZ= 6.5510 YZZ= 0.0000 YYZ= -2.7123 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -845.7486 YYYY= -450.9137 ZZZZ= -383.5120 XXXY= 0.0000 XXXZ= 15.5497 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -8.5370 ZZZY= 0.0000 XXYY= -233.9613 XXZZ= -209.3938 YYZZ= -136.5668 XXYZ= 0.0000 YYXZ= 4.0912 ZZXY= 0.0000 N-N= 6.751503158685D+02 E-N=-2.515465291607D+03 KE= 4.958040116872D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.147634 29.026811 2 O -19.147631 29.026764 3 O -10.277425 15.889687 4 O -10.240725 15.887568 5 O -10.240546 15.896269 6 O -10.193954 15.895417 7 O -10.193926 15.886181 8 O -10.185450 15.874845 9 O -10.184623 15.888811 10 O -10.183847 15.882920 11 O -10.183652 15.889398 12 O -1.066446 2.259684 13 O -0.980083 2.722373 14 O -0.861549 1.371632 15 O -0.749167 1.541819 16 O -0.748118 1.508443 17 O -0.740327 1.544516 18 O -0.638071 1.724122 19 O -0.614205 1.554781 20 O -0.590726 1.503591 21 O -0.586763 1.470856 22 O -0.525129 0.984704 23 O -0.508039 1.065285 24 O -0.495024 1.515984 25 O -0.479270 1.456234 26 O -0.448403 1.108642 27 O -0.430744 1.554813 28 O -0.428828 1.401534 29 O -0.406579 1.371358 30 O -0.403564 1.311254 31 O -0.397135 1.177367 32 O -0.385166 1.203671 33 O -0.372627 1.538992 34 O -0.352646 1.601576 35 O -0.329340 2.135027 36 O -0.321985 1.646191 37 O -0.302653 1.509656 38 O -0.301917 1.546049 39 O -0.260832 1.627009 40 O -0.259829 2.131578 41 O -0.236959 1.768593 42 V 0.011863 1.423221 43 V 0.077401 0.945614 44 V 0.096170 1.103954 45 V 0.109635 1.075133 46 V 0.123008 1.951598 47 V 0.130578 1.238749 48 V 0.138359 1.343241 49 V 0.141285 1.025480 50 V 0.154950 1.156458 51 V 0.171044 1.260796 52 V 0.171113 1.662331 53 V 0.171819 1.353797 54 V 0.198275 2.053761 55 V 0.200768 1.223656 56 V 0.210041 1.422919 57 V 0.212941 1.702695 58 V 0.224758 1.708610 59 V 0.225753 1.204662 60 V 0.241481 1.600210 61 V 0.243974 1.642250 62 V 0.253043 1.649167 63 V 0.279779 1.702497 64 V 0.314271 2.572045 65 V 0.344479 1.867587 66 V 0.395239 2.122863 67 V 0.422582 2.116835 68 V 0.486237 1.664180 69 V 0.499993 1.952510 70 V 0.514781 1.786876 71 V 0.531315 1.877805 72 V 0.548111 2.568127 73 V 0.556618 2.002443 74 V 0.562651 2.261715 75 V 0.592830 2.311964 76 V 0.598850 2.405784 77 V 0.604352 2.359973 78 V 0.622748 2.207215 79 V 0.639547 2.525790 80 V 0.640692 2.277222 81 V 0.661572 2.342154 82 V 0.676351 2.524185 83 V 0.678817 2.649097 84 V 0.710294 2.396162 85 V 0.712870 2.251976 86 V 0.768183 2.261087 87 V 0.791221 2.058339 88 V 0.805283 2.667791 89 V 0.809809 2.235333 90 V 0.829229 2.504971 91 V 0.830106 2.670294 92 V 0.839609 2.728682 93 V 0.844211 2.729047 94 V 0.852911 2.491796 95 V 0.859811 2.571891 96 V 0.865718 2.696795 97 V 0.879994 2.626087 98 V 0.898060 2.562441 99 V 0.913477 2.659876 100 V 0.913643 2.391465 101 V 0.933569 2.693860 102 V 0.937586 2.785572 103 V 0.942157 2.781156 104 V 0.961619 2.412231 105 V 1.031208 2.555710 106 V 1.036616 2.761350 107 V 1.074058 2.327837 108 V 1.103326 2.818320 109 V 1.113363 3.133765 110 V 1.161678 2.395421 111 V 1.173734 2.571678 112 V 1.204132 2.572688 113 V 1.221991 2.318118 114 V 1.259612 2.509844 115 V 1.305549 2.580123 116 V 1.331852 2.540076 117 V 1.377149 2.968190 118 V 1.393711 2.869747 119 V 1.490029 2.675628 120 V 1.494266 2.633127 121 V 1.537487 2.718336 122 V 1.581903 2.733796 123 V 1.589688 2.702952 124 V 1.635985 2.843464 125 V 1.640594 2.938190 126 V 1.677477 2.901113 127 V 1.698062 2.990709 128 V 1.718234 3.021863 129 V 1.731208 2.966229 130 V 1.761503 3.076928 131 V 1.776091 3.023227 132 V 1.792766 3.070038 133 V 1.823355 3.323467 134 V 1.826925 3.009071 135 V 1.865830 3.321809 136 V 1.897155 3.230520 137 V 1.923890 3.305529 138 V 1.932226 3.385052 139 V 1.966522 3.813106 140 V 1.990885 3.478837 141 V 2.009062 3.688857 142 V 2.025383 3.448847 143 V 2.048521 3.456294 144 V 2.050604 3.711398 145 V 2.072659 3.502988 146 V 2.101636 3.515523 147 V 2.118540 3.565993 148 V 2.124804 3.541407 149 V 2.188222 3.443982 150 V 2.198863 3.723363 151 V 2.202774 3.985949 152 V 2.236040 3.747278 153 V 2.251605 3.643587 154 V 2.306411 3.762201 155 V 2.350914 3.728389 156 V 2.371662 3.811004 157 V 2.385003 3.778496 158 V 2.406277 3.737975 159 V 2.428271 3.970077 160 V 2.437808 3.883239 161 V 2.447231 3.882002 162 V 2.473052 3.927580 163 V 2.534615 3.959076 164 V 2.574893 4.025791 165 V 2.608785 4.255903 166 V 2.661707 4.187936 167 V 2.666941 4.142470 168 V 2.697142 4.224142 169 V 2.697354 4.170139 170 V 2.731071 4.242183 171 V 2.774365 4.458577 172 V 2.786631 4.314680 173 V 2.823481 4.367718 174 V 2.871938 4.586294 175 V 2.895185 4.661623 176 V 2.913320 4.624332 177 V 2.998367 4.599725 178 V 3.151979 5.081255 179 V 3.997482 10.765992 180 V 4.171020 10.159112 181 V 4.184614 10.552337 182 V 4.264407 10.282735 183 V 4.281453 10.292433 184 V 4.416815 10.680854 185 V 4.428346 10.553698 186 V 4.557176 10.557341 187 V 4.565005 10.641643 188 V 4.709472 11.103178 189 V 5.028506 12.111943 Total kinetic energy from orbitals= 4.958040116872D+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 0.004554681 0.001280397 0.002550942 2 6 0.004555329 -0.001281029 0.002551173 3 6 -0.002726848 0.001820397 -0.004852444 4 6 -0.002726441 -0.001819608 -0.004852192 5 1 -0.006963963 0.000394661 -0.003532706 6 1 -0.006964334 -0.000394132 -0.003532900 7 1 0.000221081 -0.008647006 -0.001011447 8 1 0.000221010 0.008646444 -0.001011524 9 6 0.003376445 -0.007548007 0.007595574 10 1 0.003992873 0.000771108 -0.004261126 11 1 -0.005284868 0.001209713 -0.002940578 12 6 0.003376850 0.007548025 0.007595690 13 1 -0.005284831 -0.001209723 -0.002940622 14 1 0.003992674 -0.000771132 -0.004261138 15 6 -0.018732388 -0.000000078 -0.023541484 16 1 -0.001402471 0.000000011 0.009571714 17 1 0.007545327 0.000000006 -0.000041362 18 8 0.003183377 0.013072360 0.004420991 19 8 0.003183915 -0.013072230 0.004421252 20 6 0.012760285 -0.007508298 0.002781031 21 1 -0.006818567 0.006265436 0.006255186 22 6 0.012759463 0.007508203 0.002780612 23 1 -0.006818599 -0.006265519 0.006255359 ------------------------------------------------------------------- Cartesian Forces: Max 0.023541484 RMS 0.006547797 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013039350 RMS 0.003037108 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 --- 0.00363 0.00609 0.01171 0.01259 0.01617 Eigenvalues --- 0.01886 0.01898 0.02726 0.03110 0.03629 Eigenvalues --- 0.03937 0.04346 0.04368 0.04909 0.04954 Eigenvalues --- 0.05167 0.05229 0.05501 0.06857 0.07171 Eigenvalues --- 0.07701 0.07765 0.07850 0.07851 0.08375 Eigenvalues --- 0.08432 0.08737 0.09520 0.10108 0.10365 Eigenvalues --- 0.11511 0.11978 0.12057 0.15986 0.15998 Eigenvalues --- 0.16291 0.18921 0.20783 0.23749 0.24149 Eigenvalues --- 0.25431 0.25787 0.27145 0.27713 0.27808 Eigenvalues --- 0.29934 0.32905 0.32905 0.32939 0.32939 Eigenvalues --- 0.33158 0.33158 0.33287 0.33287 0.33737 Eigenvalues --- 0.33775 0.36141 0.36216 0.36216 0.36268 Eigenvalues --- 0.39157 0.39365 0.50944 RFO step: Lambda=-7.83498327D-03 EMin= 3.62607650D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02393640 RMS(Int)= 0.00060938 Iteration 2 RMS(Cart)= 0.00055023 RMS(Int)= 0.00029784 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00029784 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53608 -0.00451 0.00000 -0.01018 -0.01029 2.52579 R2 2.86812 0.00118 0.00000 0.00197 0.00192 2.87004 R3 2.03745 0.00606 0.00000 0.01639 0.01639 2.05384 R4 2.86812 0.00118 0.00000 0.00196 0.00192 2.87004 R5 2.03745 0.00607 0.00000 0.01639 0.01639 2.05384 R6 2.09218 -0.00864 0.00000 -0.02564 -0.02564 2.06654 R7 2.93040 -0.00016 0.00000 0.00123 0.00115 2.93155 R8 2.93618 -0.00190 0.00000 -0.00690 -0.00678 2.92940 R9 2.09218 -0.00864 0.00000 -0.02564 -0.02564 2.06654 R10 2.93040 -0.00016 0.00000 0.00123 0.00115 2.93155 R11 2.93618 -0.00190 0.00000 -0.00690 -0.00678 2.92940 R12 2.08550 -0.00562 0.00000 -0.01650 -0.01650 2.06900 R13 2.08775 -0.00608 0.00000 -0.01790 -0.01790 2.06985 R14 2.91803 0.00363 0.00000 0.01766 0.01742 2.93545 R15 2.08775 -0.00608 0.00000 -0.01790 -0.01790 2.06985 R16 2.08550 -0.00562 0.00000 -0.01650 -0.01650 2.06900 R17 2.07777 -0.00404 0.00000 -0.01170 -0.01170 2.06607 R18 2.07711 -0.00125 0.00000 -0.00362 -0.00362 2.07349 R19 2.71839 -0.01304 0.00000 -0.03306 -0.03293 2.68546 R20 2.71839 -0.01304 0.00000 -0.03306 -0.03293 2.68546 R21 2.72829 -0.00478 0.00000 -0.01169 -0.01173 2.71655 R22 2.72828 -0.00478 0.00000 -0.01169 -0.01173 2.71655 R23 2.09159 -0.00850 0.00000 -0.02520 -0.02520 2.06638 R24 2.94320 -0.00461 0.00000 -0.01537 -0.01519 2.92801 R25 2.09159 -0.00850 0.00000 -0.02520 -0.02520 2.06638 A1 1.99982 -0.00017 0.00000 -0.00583 -0.00589 1.99393 A2 2.20322 -0.00493 0.00000 -0.02699 -0.02697 2.17626 A3 2.08003 0.00511 0.00000 0.03289 0.03292 2.11295 A4 1.99982 -0.00017 0.00000 -0.00583 -0.00589 1.99393 A5 2.20322 -0.00493 0.00000 -0.02699 -0.02697 2.17625 A6 2.08003 0.00511 0.00000 0.03289 0.03292 2.11295 A7 1.97472 -0.00102 0.00000 -0.01279 -0.01276 1.96196 A8 1.87395 0.00148 0.00000 0.01239 0.01242 1.88637 A9 1.84543 0.00091 0.00000 0.01530 0.01532 1.86075 A10 1.93128 -0.00011 0.00000 0.00329 0.00318 1.93445 A11 1.92793 -0.00022 0.00000 -0.01015 -0.01019 1.91774 A12 1.90732 -0.00100 0.00000 -0.00715 -0.00717 1.90015 A13 1.97472 -0.00102 0.00000 -0.01279 -0.01276 1.96196 A14 1.87395 0.00148 0.00000 0.01239 0.01242 1.88637 A15 1.84543 0.00091 0.00000 0.01530 0.01532 1.86075 A16 1.93128 -0.00011 0.00000 0.00329 0.00318 1.93445 A17 1.92793 -0.00022 0.00000 -0.01015 -0.01019 1.91774 A18 1.90732 -0.00100 0.00000 -0.00715 -0.00717 1.90015 A19 1.91162 -0.00082 0.00000 -0.01314 -0.01311 1.89852 A20 1.90691 0.00013 0.00000 -0.00068 -0.00061 1.90629 A21 1.91981 -0.00144 0.00000 -0.01043 -0.01045 1.90936 A22 1.85904 -0.00024 0.00000 0.00182 0.00169 1.86072 A23 1.92926 0.00113 0.00000 0.00998 0.00990 1.93916 A24 1.93615 0.00126 0.00000 0.01251 0.01241 1.94856 A25 1.91981 -0.00144 0.00000 -0.01043 -0.01045 1.90936 A26 1.90691 0.00013 0.00000 -0.00068 -0.00061 1.90629 A27 1.91162 -0.00082 0.00000 -0.01314 -0.01311 1.89852 A28 1.93615 0.00126 0.00000 0.01251 0.01241 1.94856 A29 1.92927 0.00113 0.00000 0.00998 0.00989 1.93916 A30 1.85904 -0.00024 0.00000 0.00182 0.00169 1.86072 A31 2.01672 -0.00807 0.00000 -0.07573 -0.07566 1.94106 A32 1.87344 0.00160 0.00000 0.02230 0.02160 1.89504 A33 1.87344 0.00160 0.00000 0.02230 0.02160 1.89504 A34 1.91190 0.00110 0.00000 0.00983 0.00968 1.92157 A35 1.91190 0.00110 0.00000 0.00983 0.00968 1.92157 A36 1.87074 0.00347 0.00000 0.01795 0.01769 1.88843 A37 1.91061 -0.00017 0.00000 -0.00788 -0.00762 1.90300 A38 1.91062 -0.00017 0.00000 -0.00788 -0.00762 1.90300 A39 1.95071 0.00338 0.00000 0.03617 0.03607 1.98679 A40 1.95101 -0.00290 0.00000 -0.03698 -0.03839 1.91262 A41 1.91454 0.00026 0.00000 -0.00343 -0.00357 1.91097 A42 1.81458 0.00220 0.00000 0.04218 0.04285 1.85743 A43 1.83642 -0.00157 0.00000 -0.00052 -0.00069 1.83573 A44 1.99175 -0.00099 0.00000 -0.03062 -0.03176 1.96000 A45 1.95071 0.00338 0.00000 0.03617 0.03607 1.98679 A46 1.91454 0.00026 0.00000 -0.00343 -0.00357 1.91097 A47 1.95101 -0.00290 0.00000 -0.03698 -0.03839 1.91262 A48 1.83642 -0.00157 0.00000 -0.00052 -0.00069 1.83573 A49 1.81458 0.00220 0.00000 0.04218 0.04285 1.85743 A50 1.99175 -0.00099 0.00000 -0.03062 -0.03176 1.96000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.12519 -0.00084 0.00000 -0.00553 -0.00532 -3.13050 D3 3.12519 0.00084 0.00000 0.00553 0.00532 3.13050 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.13983 0.00112 0.00000 0.01274 0.01263 -3.13072 D6 1.00380 0.00087 0.00000 0.00807 0.00815 1.01195 D7 -1.03106 0.00087 0.00000 0.00293 0.00269 -1.02836 D8 0.01340 0.00044 0.00000 0.00821 0.00811 0.02151 D9 -2.12264 0.00019 0.00000 0.00354 0.00364 -2.11900 D10 2.12569 0.00019 0.00000 -0.00160 -0.00182 2.12387 D11 -3.13984 -0.00112 0.00000 -0.01274 -0.01263 3.13072 D12 -1.00380 -0.00087 0.00000 -0.00807 -0.00815 -1.01195 D13 1.03106 -0.00087 0.00000 -0.00293 -0.00269 1.02837 D14 -0.01340 -0.00044 0.00000 -0.00821 -0.00811 -0.02151 D15 2.12264 -0.00019 0.00000 -0.00354 -0.00364 2.11900 D16 -2.12569 -0.00019 0.00000 0.00160 0.00182 -2.12387 D17 0.95495 0.00015 0.00000 0.00566 0.00580 0.96075 D18 3.08420 0.00087 0.00000 0.01408 0.01411 3.09832 D19 -1.16880 0.00020 0.00000 0.00845 0.00846 -1.16034 D20 3.11773 -0.00019 0.00000 0.00009 0.00025 3.11797 D21 -1.03621 0.00053 0.00000 0.00851 0.00856 -1.02765 D22 0.99398 -0.00015 0.00000 0.00289 0.00291 0.99688 D23 -1.03881 -0.00120 0.00000 -0.01518 -0.01511 -1.05391 D24 1.09045 -0.00047 0.00000 -0.00677 -0.00679 1.08365 D25 3.12063 -0.00115 0.00000 -0.01239 -0.01244 3.10818 D26 -3.00648 0.00027 0.00000 -0.01834 -0.01856 -3.02504 D27 -0.97655 0.00051 0.00000 0.00047 0.00032 -0.97623 D28 1.25089 -0.00279 0.00000 -0.07067 -0.07017 1.18071 D29 1.13433 0.00105 0.00000 -0.00656 -0.00671 1.12762 D30 -3.11893 0.00130 0.00000 0.01225 0.01217 -3.10676 D31 -0.89149 -0.00201 0.00000 -0.05889 -0.05832 -0.94982 D32 -0.99434 0.00199 0.00000 0.00060 0.00044 -0.99390 D33 1.03559 0.00223 0.00000 0.01941 0.01933 1.05491 D34 -3.02016 -0.00107 0.00000 -0.05173 -0.05117 -3.07133 D35 1.16880 -0.00020 0.00000 -0.00845 -0.00846 1.16034 D36 -3.08420 -0.00087 0.00000 -0.01408 -0.01411 -3.09831 D37 -0.95495 -0.00015 0.00000 -0.00566 -0.00580 -0.96075 D38 -0.99398 0.00015 0.00000 -0.00289 -0.00291 -0.99688 D39 1.03621 -0.00053 0.00000 -0.00851 -0.00856 1.02765 D40 -3.11773 0.00019 0.00000 -0.00009 -0.00025 -3.11797 D41 -3.12063 0.00115 0.00000 0.01239 0.01244 -3.10819 D42 -1.09045 0.00047 0.00000 0.00677 0.00679 -1.08365 D43 1.03881 0.00120 0.00000 0.01518 0.01511 1.05391 D44 3.00647 -0.00027 0.00000 0.01834 0.01856 3.02504 D45 -1.25089 0.00279 0.00000 0.07067 0.07018 -1.18071 D46 0.97655 -0.00051 0.00000 -0.00047 -0.00032 0.97623 D47 -1.13433 -0.00105 0.00000 0.00656 0.00671 -1.12762 D48 0.89149 0.00201 0.00000 0.05889 0.05832 0.94982 D49 3.11893 -0.00130 0.00000 -0.01225 -0.01217 3.10676 D50 0.99434 -0.00199 0.00000 -0.00060 -0.00044 0.99390 D51 3.02016 0.00107 0.00000 0.05173 0.05117 3.07133 D52 -1.03559 -0.00223 0.00000 -0.01941 -0.01933 -1.05491 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -2.11179 -0.00002 0.00000 -0.00040 -0.00032 -2.11211 D55 2.11320 -0.00123 0.00000 -0.01680 -0.01683 2.09637 D56 -2.11320 0.00123 0.00000 0.01680 0.01683 -2.09637 D57 2.05820 0.00121 0.00000 0.01640 0.01651 2.07471 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 2.11179 0.00002 0.00000 0.00040 0.00032 2.11211 D60 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D61 -2.05820 -0.00121 0.00000 -0.01640 -0.01651 -2.07471 D62 -2.33026 -0.00479 0.00000 -0.04386 -0.04430 -2.37456 D63 1.75071 0.00345 0.00000 0.02898 0.02911 1.77982 D64 -0.32228 -0.00047 0.00000 0.00155 0.00137 -0.32091 D65 2.33027 0.00479 0.00000 0.04386 0.04430 2.37457 D66 -1.75071 -0.00345 0.00000 -0.02898 -0.02911 -1.77982 D67 0.32228 0.00047 0.00000 -0.00155 -0.00137 0.32091 D68 -1.88076 -0.00143 0.00000 -0.01819 -0.01825 -1.89901 D69 2.29515 -0.00108 0.00000 -0.01875 -0.01959 2.27557 D70 0.19607 -0.00027 0.00000 -0.00337 -0.00323 0.19284 D71 1.88076 0.00143 0.00000 0.01819 0.01825 1.89901 D72 -0.19607 0.00027 0.00000 0.00337 0.00323 -0.19284 D73 -2.29516 0.00108 0.00000 0.01875 0.01959 -2.27557 D74 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D75 2.10085 0.00324 0.00000 0.04076 0.04059 2.14145 D76 -2.20451 0.00444 0.00000 0.07607 0.07573 -2.12878 D77 -2.10085 -0.00324 0.00000 -0.04076 -0.04059 -2.14145 D78 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D79 1.97782 0.00121 0.00000 0.03531 0.03514 2.01296 D80 2.20452 -0.00444 0.00000 -0.07607 -0.07573 2.12878 D81 -1.97782 -0.00121 0.00000 -0.03531 -0.03514 -2.01296 D82 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.013039 0.000450 NO RMS Force 0.003037 0.000300 NO Maximum Displacement 0.134609 0.001800 NO RMS Displacement 0.023974 0.001200 NO Predicted change in Energy=-4.221632D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.022004 -0.668295 -0.665184 2 6 0 -2.022004 0.668296 -0.665183 3 6 0 -0.793835 1.291928 -0.025401 4 6 0 -0.793835 -1.291927 -0.025403 5 1 0 -2.819094 -1.286861 -1.069233 6 1 0 -2.819094 1.286863 -1.069231 7 1 0 -0.819737 2.384880 -0.051283 8 1 0 -0.819737 -2.384880 -0.051286 9 6 0 -0.697405 -0.776688 1.434662 10 1 0 -1.545281 -1.170939 2.004233 11 1 0 0.207801 -1.180693 1.900599 12 6 0 -0.697405 0.776687 1.434663 13 1 0 0.207801 1.180690 1.900601 14 1 0 -1.545280 1.170937 2.004234 15 6 0 2.312559 0.000000 0.309921 16 1 0 3.369602 0.000000 0.030640 17 1 0 2.189970 0.000000 1.400297 18 8 0 1.696128 -1.151133 -0.250786 19 8 0 1.696128 1.151133 -0.250785 20 6 0 0.431591 -0.774718 -0.821552 21 1 0 0.413205 -1.189639 -1.833090 22 6 0 0.431591 0.774719 -0.821551 23 1 0 0.413204 1.189641 -1.833089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336591 0.000000 3 C 2.400041 1.518762 0.000000 4 C 1.518762 2.400041 2.583855 0.000000 5 H 1.086846 2.149709 3.441136 2.278439 0.000000 6 H 2.149709 1.086845 2.278439 3.441136 2.573724 7 H 3.338293 2.183799 1.093566 3.676990 4.302945 8 H 2.183799 3.338293 3.676990 1.093566 2.497857 9 C 2.485088 2.872611 2.533822 1.551309 3.321345 10 H 2.757844 3.276558 3.278688 2.167655 3.328999 11 H 3.437706 3.869629 3.290380 2.173737 4.241847 12 C 2.872611 2.485088 1.551309 2.533822 3.876763 13 H 3.869629 3.437706 2.173737 3.290380 4.906202 14 H 3.276558 2.757844 2.167655 3.278688 4.136372 15 C 4.492870 4.492870 3.381005 3.381006 5.467352 16 H 5.477245 5.477245 4.359636 4.359636 6.416050 17 H 4.738518 4.738518 3.550321 3.550322 5.731083 18 O 3.772183 4.160115 3.495605 2.504104 4.590807 19 O 4.160114 3.772183 2.504104 3.495606 5.196240 20 C 2.460875 2.850766 2.531116 1.550170 3.300089 21 H 2.750645 3.278136 3.298917 2.176038 3.322753 22 C 2.850766 2.460875 1.550170 2.531116 3.857255 23 H 3.278135 2.750644 2.176038 3.298917 4.142981 6 7 8 9 10 6 H 0.000000 7 H 2.497857 0.000000 8 H 4.302945 4.769760 0.000000 9 C 3.876763 3.495499 2.193009 0.000000 10 H 4.136372 4.170780 2.495040 1.094868 0.000000 11 H 4.906202 4.192730 2.513117 1.095315 1.756169 12 C 3.321345 2.193009 3.495499 1.553375 2.199215 13 H 4.241848 2.513117 4.192730 2.206316 2.934995 14 H 3.328999 2.495040 4.170780 2.199215 2.341876 15 C 5.467352 3.953403 3.953404 3.305778 4.373181 16 H 6.416050 4.821299 4.821300 4.372079 5.424227 17 H 5.731083 4.105250 4.105251 2.990211 3.960800 18 O 5.196240 4.344280 2.809183 2.951262 3.948700 19 O 4.590807 2.809183 4.344280 3.505172 4.580814 20 C 3.857255 3.484565 2.179851 2.522922 3.471321 21 H 4.142982 4.179972 2.474586 3.475944 4.308255 22 C 3.300090 2.179851 3.484565 2.961756 3.959629 23 H 3.322753 2.474585 4.179972 3.972166 4.912539 11 12 13 14 15 11 H 0.000000 12 C 2.206316 0.000000 13 H 2.361383 1.095315 0.000000 14 H 2.934995 1.094868 1.756169 0.000000 15 C 2.890380 3.305778 2.890380 4.373181 0.000000 16 H 3.858467 4.372079 3.858467 5.424227 1.093316 17 H 2.360791 2.990211 2.360790 3.960799 1.097246 18 O 2.616190 3.505172 3.504423 4.580813 1.421086 19 O 3.504424 2.951262 2.616191 3.948700 1.421086 20 C 2.761341 2.961755 3.359140 3.959629 2.327758 21 H 3.739346 3.972166 4.427313 4.912539 3.100851 22 C 3.359140 2.522923 2.761341 3.471321 2.327758 23 H 4.427313 3.475944 3.739346 4.308255 3.100852 16 17 18 19 20 16 H 0.000000 17 H 1.807621 0.000000 18 O 2.050567 2.072453 0.000000 19 O 2.050567 2.072453 2.302266 0.000000 20 C 3.155682 2.937464 1.437539 2.373548 0.000000 21 H 3.691750 3.876458 2.037415 3.103030 1.093484 22 C 3.155682 2.937464 2.373549 1.437538 1.549437 23 H 3.691750 3.876458 3.103030 2.037415 2.209581 21 22 23 21 H 0.000000 22 C 2.209582 0.000000 23 H 2.379279 1.093484 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 -2.027565 -0.668295 -0.668646 2 6 0 -2.027565 0.668296 -0.668645 3 6 0 -0.799523 1.291928 -0.028618 4 6 0 -0.799523 -1.291928 -0.028619 5 1 0 -2.824574 -1.286862 -1.072855 6 1 0 -2.824574 1.286863 -1.072853 7 1 0 -0.825420 2.384880 -0.054505 8 1 0 -0.825421 -2.384880 -0.054508 9 6 0 -0.703386 -0.776688 1.431465 10 1 0 -1.551375 -1.170939 2.000866 11 1 0 0.201727 -1.180692 1.897583 12 6 0 -0.703386 0.776687 1.431466 13 1 0 0.201727 1.180690 1.897584 14 1 0 -1.551374 1.170937 2.000867 15 6 0 2.306803 0.000000 0.307325 16 1 0 3.363903 0.000000 0.028256 17 1 0 2.183996 0.000000 1.397677 18 8 0 1.690485 -1.151133 -0.253504 19 8 0 1.690485 1.151133 -0.253504 20 6 0 0.426061 -0.774718 -0.824523 21 1 0 0.407878 -1.189639 -1.836065 22 6 0 0.426062 0.774719 -0.824523 23 1 0 0.407877 1.189640 -1.836064 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0131778 1.1749099 1.0760478 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 675.8536200240 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= 7.28D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q2\exo\exo_q2_product_631G_llt15.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000237 0.000000 Ang= 0.03 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. 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) = -500.584501283 A.U. after 11 cycles NFock= 11 Conv=0.48D-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 0.002335550 -0.003877105 0.000505546 2 6 0.002335621 0.003877002 0.000505586 3 6 -0.000828143 0.000367612 -0.001054834 4 6 -0.000828083 -0.000367484 -0.001054747 5 1 -0.000592967 0.000881016 -0.000152814 6 1 -0.000592954 -0.000880962 -0.000152811 7 1 0.000146394 0.000326948 0.000210908 8 1 0.000146373 -0.000326978 0.000210889 9 6 -0.000468033 -0.000845092 0.001463007 10 1 -0.000096686 0.000523340 0.000120841 11 1 0.000187723 0.000446472 -0.000572418 12 6 -0.000467970 0.000845096 0.001463112 13 1 0.000187705 -0.000446490 -0.000572457 14 1 -0.000096716 -0.000523351 0.000120829 15 6 -0.008448230 0.000000002 -0.007950356 16 1 0.002138602 0.000000000 0.001957037 17 1 0.001889220 -0.000000001 0.002513917 18 8 -0.002392556 0.005024796 0.000431187 19 8 -0.002392312 -0.005024698 0.000431289 20 6 0.004579898 -0.002796243 0.001422615 21 1 -0.000661013 0.000472181 -0.000634414 22 6 0.004579533 0.002796113 0.001422474 23 1 -0.000660954 -0.000472173 -0.000634386 ------------------------------------------------------------------- Cartesian Forces: Max 0.008448230 RMS 0.002202805 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005118057 RMS 0.000931880 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= -4.33D-03 DEPred=-4.22D-03 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 2.90D-01 DXNew= 5.0454D-01 8.6865D-01 Trust test= 1.03D+00 RLast= 2.90D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00365 0.00615 0.01137 0.01261 0.01607 Eigenvalues --- 0.01845 0.01948 0.02881 0.03129 0.03601 Eigenvalues --- 0.04164 0.04407 0.04477 0.04915 0.04915 Eigenvalues --- 0.05176 0.05198 0.05458 0.06579 0.06941 Eigenvalues --- 0.07474 0.07643 0.07770 0.07806 0.08189 Eigenvalues --- 0.08430 0.08831 0.09161 0.10046 0.10240 Eigenvalues --- 0.11749 0.12067 0.12162 0.15550 0.15994 Eigenvalues --- 0.16328 0.19021 0.20794 0.23705 0.24191 Eigenvalues --- 0.25246 0.25776 0.27139 0.27760 0.27794 Eigenvalues --- 0.29958 0.32055 0.32905 0.32923 0.32939 Eigenvalues --- 0.33108 0.33158 0.33250 0.33287 0.33738 Eigenvalues --- 0.34360 0.35016 0.36138 0.36216 0.36267 Eigenvalues --- 0.39366 0.39476 0.51662 RFO step: Lambda=-5.94495986D-04 EMin= 3.65464843D-03 Quartic linear search produced a step of 0.10587. Iteration 1 RMS(Cart)= 0.00902655 RMS(Int)= 0.00009113 Iteration 2 RMS(Cart)= 0.00007529 RMS(Int)= 0.00004028 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52579 0.00265 -0.00109 0.00539 0.00430 2.53009 R2 2.87004 -0.00170 0.00020 -0.00624 -0.00604 2.86400 R3 2.05384 -0.00001 0.00174 -0.00053 0.00121 2.05505 R4 2.87004 -0.00170 0.00020 -0.00624 -0.00604 2.86400 R5 2.05384 -0.00001 0.00174 -0.00053 0.00121 2.05505 R6 2.06654 0.00032 -0.00271 0.00185 -0.00086 2.06568 R7 2.93155 0.00115 0.00012 0.00435 0.00445 2.93600 R8 2.92940 -0.00015 -0.00072 -0.00012 -0.00082 2.92857 R9 2.06654 0.00032 -0.00271 0.00185 -0.00086 2.06568 R10 2.93155 0.00115 0.00012 0.00435 0.00445 2.93600 R11 2.92940 -0.00015 -0.00072 -0.00012 -0.00082 2.92857 R12 2.06900 -0.00005 -0.00175 0.00033 -0.00141 2.06759 R13 2.06985 -0.00025 -0.00190 -0.00030 -0.00219 2.06765 R14 2.93545 0.00055 0.00184 0.00092 0.00272 2.93818 R15 2.06985 -0.00025 -0.00190 -0.00030 -0.00219 2.06765 R16 2.06900 -0.00005 -0.00175 0.00033 -0.00141 2.06759 R17 2.06607 0.00157 -0.00124 0.00549 0.00425 2.07032 R18 2.07349 0.00229 -0.00038 0.00759 0.00720 2.08070 R19 2.68546 -0.00402 -0.00349 -0.01166 -0.01511 2.67035 R20 2.68546 -0.00402 -0.00349 -0.01166 -0.01511 2.67035 R21 2.71655 -0.00512 -0.00124 -0.01362 -0.01487 2.70168 R22 2.71655 -0.00512 -0.00124 -0.01361 -0.01487 2.70168 R23 2.06638 0.00042 -0.00267 0.00217 -0.00049 2.06589 R24 2.92801 0.00059 -0.00161 0.00648 0.00487 2.93288 R25 2.06638 0.00042 -0.00267 0.00217 -0.00049 2.06589 A1 1.99393 0.00013 -0.00062 0.00297 0.00234 1.99627 A2 2.17626 -0.00116 -0.00286 -0.00803 -0.01089 2.16537 A3 2.11295 0.00103 0.00348 0.00500 0.00848 2.12142 A4 1.99393 0.00013 -0.00062 0.00297 0.00234 1.99627 A5 2.17625 -0.00116 -0.00285 -0.00803 -0.01089 2.16537 A6 2.11295 0.00103 0.00348 0.00500 0.00848 2.12142 A7 1.96196 0.00033 -0.00135 0.00450 0.00315 1.96511 A8 1.88637 0.00005 0.00131 -0.00059 0.00072 1.88709 A9 1.86075 -0.00064 0.00162 -0.00653 -0.00492 1.85583 A10 1.93445 -0.00006 0.00034 -0.00009 0.00022 1.93468 A11 1.91774 0.00024 -0.00108 0.00237 0.00129 1.91904 A12 1.90015 0.00006 -0.00076 -0.00002 -0.00078 1.89937 A13 1.96196 0.00033 -0.00135 0.00450 0.00315 1.96511 A14 1.88637 0.00005 0.00131 -0.00059 0.00072 1.88709 A15 1.86075 -0.00064 0.00162 -0.00653 -0.00492 1.85583 A16 1.93445 -0.00006 0.00034 -0.00009 0.00022 1.93468 A17 1.91774 0.00024 -0.00108 0.00237 0.00129 1.91904 A18 1.90015 0.00006 -0.00076 -0.00002 -0.00078 1.89937 A19 1.89852 0.00036 -0.00139 0.00605 0.00467 1.90319 A20 1.90629 -0.00025 -0.00007 -0.00453 -0.00459 1.90170 A21 1.90936 0.00012 -0.00111 0.00217 0.00106 1.91042 A22 1.86072 0.00028 0.00018 0.00474 0.00491 1.86563 A23 1.93916 -0.00030 0.00105 -0.00280 -0.00177 1.93739 A24 1.94856 -0.00018 0.00131 -0.00538 -0.00409 1.94447 A25 1.90936 0.00012 -0.00111 0.00217 0.00106 1.91042 A26 1.90629 -0.00025 -0.00007 -0.00453 -0.00459 1.90170 A27 1.89852 0.00036 -0.00139 0.00605 0.00467 1.90319 A28 1.94856 -0.00018 0.00131 -0.00538 -0.00409 1.94447 A29 1.93916 -0.00030 0.00105 -0.00280 -0.00177 1.93739 A30 1.86072 0.00028 0.00018 0.00474 0.00491 1.86563 A31 1.94106 -0.00226 -0.00801 -0.02236 -0.03035 1.91071 A32 1.89504 0.00030 0.00229 0.00479 0.00693 1.90197 A33 1.89504 0.00030 0.00229 0.00479 0.00693 1.90197 A34 1.92157 0.00034 0.00102 0.00510 0.00607 1.92764 A35 1.92157 0.00034 0.00102 0.00510 0.00607 1.92764 A36 1.88843 0.00108 0.00187 0.00324 0.00504 1.89347 A37 1.90300 -0.00005 -0.00081 -0.00127 -0.00204 1.90095 A38 1.90300 -0.00005 -0.00081 -0.00127 -0.00204 1.90095 A39 1.98679 -0.00029 0.00382 -0.00724 -0.00342 1.98336 A40 1.91262 0.00003 -0.00406 0.00249 -0.00174 1.91088 A41 1.91097 0.00027 -0.00038 0.00170 0.00131 1.91227 A42 1.85743 0.00069 0.00454 0.00829 0.01291 1.87034 A43 1.83573 -0.00052 -0.00007 -0.00251 -0.00262 1.83311 A44 1.96000 -0.00020 -0.00336 -0.00305 -0.00652 1.95347 A45 1.98679 -0.00029 0.00382 -0.00724 -0.00342 1.98336 A46 1.91097 0.00027 -0.00038 0.00170 0.00131 1.91227 A47 1.91262 0.00003 -0.00406 0.00249 -0.00174 1.91088 A48 1.83573 -0.00052 -0.00007 -0.00251 -0.00262 1.83311 A49 1.85743 0.00069 0.00454 0.00829 0.01291 1.87034 A50 1.96000 -0.00020 -0.00336 -0.00305 -0.00652 1.95347 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.13050 0.00015 -0.00056 0.00638 0.00579 -3.12471 D3 3.13050 -0.00015 0.00056 -0.00638 -0.00579 3.12471 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -3.13072 -0.00010 0.00134 -0.00192 -0.00060 -3.13133 D6 1.01195 -0.00027 0.00086 -0.00433 -0.00346 1.00849 D7 -1.02836 -0.00004 0.00029 -0.00063 -0.00038 -1.02874 D8 0.02151 0.00006 0.00086 0.00429 0.00516 0.02667 D9 -2.11900 -0.00011 0.00039 0.00189 0.00230 -2.11669 D10 2.12387 0.00013 -0.00019 0.00559 0.00539 2.12926 D11 3.13072 0.00010 -0.00134 0.00192 0.00060 3.13133 D12 -1.01195 0.00027 -0.00086 0.00433 0.00346 -1.00849 D13 1.02837 0.00004 -0.00029 0.00063 0.00038 1.02874 D14 -0.02151 -0.00006 -0.00086 -0.00429 -0.00516 -0.02667 D15 2.11900 0.00011 -0.00039 -0.00189 -0.00230 2.11669 D16 -2.12387 -0.00013 0.00019 -0.00559 -0.00539 -2.12926 D17 0.96075 -0.00027 0.00061 -0.00469 -0.00407 0.95668 D18 3.09832 -0.00058 0.00149 -0.01287 -0.01137 3.08695 D19 -1.16034 -0.00019 0.00090 -0.00635 -0.00546 -1.16580 D20 3.11797 0.00014 0.00003 0.00047 0.00051 3.11848 D21 -1.02765 -0.00018 0.00091 -0.00770 -0.00679 -1.03444 D22 0.99688 0.00022 0.00031 -0.00119 -0.00088 0.99600 D23 -1.05391 0.00043 -0.00160 0.00334 0.00175 -1.05216 D24 1.08365 0.00012 -0.00072 -0.00483 -0.00555 1.07810 D25 3.10818 0.00051 -0.00132 0.00168 0.00036 3.10854 D26 -3.02504 0.00057 -0.00196 0.00707 0.00509 -3.01995 D27 -0.97623 -0.00008 0.00003 0.00053 0.00054 -0.97569 D28 1.18071 -0.00014 -0.00743 -0.00051 -0.00789 1.17282 D29 1.12762 0.00042 -0.00071 0.00426 0.00355 1.13116 D30 -3.10676 -0.00023 0.00129 -0.00228 -0.00101 -3.10777 D31 -0.94982 -0.00028 -0.00617 -0.00332 -0.00943 -0.95925 D32 -0.99390 0.00031 0.00005 0.00291 0.00296 -0.99094 D33 1.05491 -0.00034 0.00205 -0.00363 -0.00159 1.05332 D34 -3.07133 -0.00039 -0.00542 -0.00467 -0.01002 -3.08135 D35 1.16034 0.00019 -0.00090 0.00635 0.00546 1.16580 D36 -3.09831 0.00058 -0.00149 0.01287 0.01137 -3.08695 D37 -0.96075 0.00027 -0.00061 0.00469 0.00407 -0.95668 D38 -0.99688 -0.00022 -0.00031 0.00119 0.00088 -0.99600 D39 1.02765 0.00018 -0.00091 0.00770 0.00679 1.03444 D40 -3.11797 -0.00014 -0.00003 -0.00047 -0.00051 -3.11848 D41 -3.10819 -0.00051 0.00132 -0.00168 -0.00036 -3.10854 D42 -1.08365 -0.00012 0.00072 0.00483 0.00555 -1.07810 D43 1.05391 -0.00043 0.00160 -0.00334 -0.00175 1.05216 D44 3.02504 -0.00057 0.00197 -0.00707 -0.00509 3.01995 D45 -1.18071 0.00014 0.00743 0.00051 0.00789 -1.17283 D46 0.97623 0.00008 -0.00003 -0.00053 -0.00054 0.97569 D47 -1.12762 -0.00042 0.00071 -0.00426 -0.00355 -1.13116 D48 0.94982 0.00028 0.00617 0.00332 0.00943 0.95925 D49 3.10676 0.00023 -0.00129 0.00228 0.00101 3.10777 D50 0.99390 -0.00031 -0.00005 -0.00291 -0.00296 0.99094 D51 3.07133 0.00039 0.00542 0.00467 0.01002 3.08135 D52 -1.05491 0.00034 -0.00205 0.00363 0.00159 -1.05332 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -2.11211 0.00036 -0.00003 0.00773 0.00769 -2.10441 D55 2.09637 0.00033 -0.00178 0.00717 0.00538 2.10175 D56 -2.09637 -0.00033 0.00178 -0.00717 -0.00538 -2.10175 D57 2.07471 0.00003 0.00175 0.00056 0.00232 2.07703 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 2.11211 -0.00036 0.00003 -0.00773 -0.00769 2.10441 D60 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D61 -2.07471 -0.00003 -0.00175 -0.00056 -0.00232 -2.07703 D62 -2.37456 -0.00137 -0.00469 -0.02232 -0.02711 -2.40167 D63 1.77982 0.00102 0.00308 -0.00097 0.00215 1.78197 D64 -0.32091 -0.00026 0.00014 -0.01223 -0.01213 -0.33304 D65 2.37457 0.00137 0.00469 0.02232 0.02710 2.40167 D66 -1.77982 -0.00102 -0.00308 0.00097 -0.00215 -1.78197 D67 0.32091 0.00026 -0.00014 0.01223 0.01213 0.33304 D68 -1.89901 0.00016 -0.00193 0.01029 0.00832 -1.89069 D69 2.27557 -0.00018 -0.00207 0.00584 0.00365 2.27921 D70 0.19284 -0.00002 -0.00034 0.00661 0.00627 0.19911 D71 1.89901 -0.00016 0.00193 -0.01028 -0.00832 1.89069 D72 -0.19284 0.00002 0.00034 -0.00661 -0.00627 -0.19911 D73 -2.27557 0.00018 0.00207 -0.00584 -0.00365 -2.27921 D74 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D75 2.14145 -0.00050 0.00430 -0.00920 -0.00492 2.13652 D76 -2.12878 -0.00009 0.00802 -0.00232 0.00566 -2.12312 D77 -2.14145 0.00050 -0.00430 0.00920 0.00492 -2.13652 D78 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D79 2.01296 0.00042 0.00372 0.00688 0.01058 2.02354 D80 2.12878 0.00009 -0.00802 0.00232 -0.00566 2.12312 D81 -2.01296 -0.00042 -0.00372 -0.00688 -0.01058 -2.02354 D82 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.005118 0.000450 NO RMS Force 0.000932 0.000300 NO Maximum Displacement 0.060066 0.001800 NO RMS Displacement 0.009041 0.001200 NO Predicted change in Energy=-3.419057D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.014162 -0.669433 -0.666205 2 6 0 -2.014162 0.669434 -0.666204 3 6 0 -0.790766 1.294981 -0.026726 4 6 0 -0.790766 -1.294981 -0.026727 5 1 0 -2.819464 -1.278593 -1.069984 6 1 0 -2.819464 1.278595 -1.069982 7 1 0 -0.816121 2.387511 -0.051668 8 1 0 -0.816122 -2.387511 -0.051671 9 6 0 -0.691399 -0.777409 1.434821 10 1 0 -1.535087 -1.169581 2.010575 11 1 0 0.218755 -1.176823 1.892274 12 6 0 -0.691399 0.777407 1.434822 13 1 0 0.218756 1.176820 1.892275 14 1 0 -1.535087 1.169579 2.010577 15 6 0 2.291682 0.000000 0.310293 16 1 0 3.358838 0.000000 0.062425 17 1 0 2.168956 -0.000001 1.404489 18 8 0 1.688901 -1.146741 -0.254031 19 8 0 1.688901 1.146742 -0.254030 20 6 0 0.431826 -0.776006 -0.825234 21 1 0 0.405213 -1.184221 -1.839032 22 6 0 0.431826 0.776007 -0.825233 23 1 0 0.405213 1.184223 -1.839031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338868 0.000000 3 C 2.400948 1.515565 0.000000 4 C 1.515565 2.400948 2.589962 0.000000 5 H 1.087486 2.146243 3.439082 2.281287 0.000000 6 H 2.146243 1.087486 2.281287 3.439082 2.557188 7 H 3.340339 2.182829 1.093109 3.682663 4.300077 8 H 2.182829 3.340339 3.682663 1.093109 2.506001 9 C 2.485089 2.873562 2.537871 1.553666 3.324739 10 H 2.764925 3.282778 3.283089 2.172634 3.339364 11 H 3.433537 3.865280 3.288085 2.171557 4.244539 12 C 2.873562 2.485089 1.553666 2.537871 3.876835 13 H 3.865280 3.433537 2.171557 3.288085 4.902531 14 H 3.282778 2.764925 2.172634 3.283089 4.139206 15 C 4.465645 4.465645 3.360364 3.360364 5.446447 16 H 5.463348 5.463348 4.347889 4.347889 6.410037 17 H 4.715336 4.715335 3.533456 3.533456 5.713331 18 O 3.756379 4.145003 3.487466 2.494472 4.583505 19 O 4.145003 3.756379 2.494472 3.487467 5.183954 20 C 2.453467 2.845601 2.534035 1.549735 3.298997 21 H 2.737500 3.265722 3.295643 2.174186 3.316456 22 C 2.845601 2.453467 1.549735 2.534035 3.853851 23 H 3.265721 2.737499 2.174185 3.295643 4.129823 6 7 8 9 10 6 H 0.000000 7 H 2.506001 0.000000 8 H 4.300077 4.775021 0.000000 9 C 3.876835 3.498846 2.194913 0.000000 10 H 4.139205 4.174046 2.500624 1.094121 0.000000 11 H 4.902531 4.189791 2.513097 1.094156 1.757843 12 C 3.324739 2.194912 3.498846 1.554816 2.198650 13 H 4.244539 2.513097 4.189791 2.203783 2.931818 14 H 3.339364 2.500624 4.174046 2.198650 2.339159 15 C 5.446447 3.935692 3.935692 3.281418 4.347763 16 H 6.410037 4.810771 4.810771 4.346523 5.395712 17 H 5.713331 4.090390 4.090391 2.964274 3.931310 18 O 5.183954 4.336707 2.802783 2.941846 3.939931 19 O 4.583505 2.802783 4.336707 3.495769 4.570327 20 C 3.853851 3.487638 2.180073 2.523784 3.473537 21 H 4.129823 4.176553 2.476737 3.476517 4.310969 22 C 3.298997 2.180073 3.487638 2.963542 3.961801 23 H 3.316456 2.476737 4.176553 3.970978 4.911682 11 12 13 14 15 11 H 0.000000 12 C 2.203783 0.000000 13 H 2.353643 1.094156 0.000000 14 H 2.931818 1.094121 1.757843 0.000000 15 C 2.860874 3.281418 2.860874 4.347763 0.000000 16 H 3.820128 4.346523 3.820128 5.395712 1.095564 17 H 2.329405 2.964273 2.329404 3.931309 1.101057 18 O 2.601703 3.495769 3.488108 4.570326 1.413090 19 O 3.488108 2.941846 2.601703 3.939932 1.413090 20 C 2.755159 2.963542 3.353176 3.961801 2.313153 21 H 3.735969 3.970978 4.419495 4.911682 3.095278 22 C 3.353176 2.523784 2.755159 3.473537 2.313153 23 H 4.419495 3.476517 3.735969 4.310969 3.095278 16 17 18 19 20 16 H 0.000000 17 H 1.793587 0.000000 18 O 2.050330 2.072718 0.000000 19 O 2.050330 2.072718 2.293483 0.000000 20 C 3.155555 2.931121 1.429669 2.367165 0.000000 21 H 3.706996 3.877319 2.039972 3.097333 1.093222 22 C 3.155555 2.931121 2.367165 1.429669 1.552014 23 H 3.706997 3.877319 3.097334 2.039972 2.207032 21 22 23 21 H 0.000000 22 C 2.207033 0.000000 23 H 2.368444 1.093222 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 -2.020115 -0.669434 -0.665972 2 6 0 -2.020115 0.669434 -0.665972 3 6 0 -0.796073 1.294981 -0.027731 4 6 0 -0.796073 -1.294981 -0.027732 5 1 0 -2.825825 -1.278593 -1.068937 6 1 0 -2.825825 1.278594 -1.068936 7 1 0 -0.821454 2.387511 -0.052648 8 1 0 -0.821454 -2.387511 -0.052649 9 6 0 -0.695229 -0.777408 1.433715 10 1 0 -1.538334 -1.169580 2.010322 11 1 0 0.215388 -1.176822 1.890248 12 6 0 -0.695229 0.777408 1.433715 13 1 0 0.215388 1.176821 1.890248 14 1 0 -1.538334 1.169579 2.010323 15 6 0 2.286714 0.000000 0.306172 16 1 0 3.353619 0.000000 0.057225 17 1 0 2.165094 0.000000 1.400491 18 8 0 1.683362 -1.146742 -0.257543 19 8 0 1.683362 1.146742 -0.257543 20 6 0 0.425710 -0.776007 -0.827474 21 1 0 0.398073 -1.184222 -1.841245 22 6 0 0.425710 0.776007 -0.827474 23 1 0 0.398072 1.184223 -1.841244 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0115836 1.1830417 1.0837449 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 677.1241622046 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= 7.21D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q2\exo\exo_q2_product_631G_llt15.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000773 0.000000 Ang= 0.09 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=164757679. 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) = -500.584850255 A.U. after 10 cycles NFock= 10 Conv=0.37D-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 -0.000027449 -0.001072968 0.000235562 2 6 -0.000027492 0.001072986 0.000235548 3 6 -0.001110828 -0.000597401 -0.000412610 4 6 -0.001110869 0.000597362 -0.000412587 5 1 0.000189741 0.000435421 0.000045869 6 1 0.000189771 -0.000435441 0.000045883 7 1 0.000148637 0.000606597 0.000173076 8 1 0.000148641 -0.000606558 0.000173078 9 6 -0.000145333 0.000262901 -0.000115739 10 1 -0.000318335 0.000008113 0.000062789 11 1 0.000332446 -0.000114652 0.000193744 12 6 -0.000145343 -0.000262906 -0.000115698 13 1 0.000332443 0.000114651 0.000193740 14 1 -0.000318324 -0.000008114 0.000062778 15 6 0.000285125 0.000000025 -0.000579512 16 1 0.000837376 -0.000000007 0.000007032 17 1 -0.000042174 -0.000000004 0.000824738 18 8 -0.000552378 0.001259405 -0.000662960 19 8 -0.000552314 -0.001259393 -0.000662920 20 6 0.000804418 -0.001270321 0.000981012 21 1 0.000138961 -0.000282096 -0.000626897 22 6 0.000804298 0.001270294 0.000980975 23 1 0.000138982 0.000282107 -0.000626901 ------------------------------------------------------------------- Cartesian Forces: Max 0.001270321 RMS 0.000562918 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000841781 RMS 0.000283184 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= -3.49D-04 DEPred=-3.42D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 8.52D-02 DXNew= 8.4853D-01 2.5552D-01 Trust test= 1.02D+00 RLast= 8.52D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00365 0.00616 0.01128 0.01279 0.01609 Eigenvalues --- 0.01831 0.01970 0.02799 0.03131 0.03617 Eigenvalues --- 0.04183 0.04407 0.04465 0.04930 0.04972 Eigenvalues --- 0.05200 0.05205 0.05546 0.06555 0.06885 Eigenvalues --- 0.07452 0.07644 0.07760 0.07799 0.08198 Eigenvalues --- 0.08459 0.08763 0.08871 0.10193 0.10269 Eigenvalues --- 0.11830 0.12032 0.12238 0.14975 0.15985 Eigenvalues --- 0.16309 0.19024 0.20801 0.23681 0.24185 Eigenvalues --- 0.25478 0.25785 0.27284 0.27767 0.27806 Eigenvalues --- 0.30069 0.32623 0.32905 0.32939 0.32939 Eigenvalues --- 0.33110 0.33158 0.33253 0.33287 0.33734 Eigenvalues --- 0.34298 0.35731 0.36101 0.36216 0.36760 Eigenvalues --- 0.38190 0.39346 0.51234 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.66197519D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.02736 -0.02736 Iteration 1 RMS(Cart)= 0.00483912 RMS(Int)= 0.00000768 Iteration 2 RMS(Cart)= 0.00001023 RMS(Int)= 0.00000097 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000097 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53009 0.00053 0.00012 0.00130 0.00141 2.53151 R2 2.86400 -0.00029 -0.00017 -0.00112 -0.00128 2.86272 R3 2.05505 -0.00040 0.00003 -0.00093 -0.00090 2.05415 R4 2.86400 -0.00029 -0.00017 -0.00112 -0.00128 2.86272 R5 2.05505 -0.00040 0.00003 -0.00093 -0.00090 2.05415 R6 2.06568 0.00060 -0.00002 0.00159 0.00157 2.06725 R7 2.93600 0.00016 0.00012 0.00074 0.00086 2.93686 R8 2.92857 0.00083 -0.00002 0.00296 0.00294 2.93151 R9 2.06568 0.00060 -0.00002 0.00159 0.00157 2.06725 R10 2.93600 0.00016 0.00012 0.00074 0.00086 2.93686 R11 2.92857 0.00083 -0.00002 0.00296 0.00294 2.93151 R12 2.06759 0.00028 -0.00004 0.00063 0.00059 2.06818 R13 2.06765 0.00040 -0.00006 0.00097 0.00091 2.06856 R14 2.93818 -0.00005 0.00007 -0.00017 -0.00009 2.93808 R15 2.06765 0.00040 -0.00006 0.00097 0.00091 2.06856 R16 2.06759 0.00028 -0.00004 0.00063 0.00059 2.06818 R17 2.07032 0.00081 0.00012 0.00258 0.00270 2.07301 R18 2.08070 0.00082 0.00020 0.00283 0.00302 2.08372 R19 2.67035 -0.00015 -0.00041 -0.00141 -0.00182 2.66853 R20 2.67035 -0.00015 -0.00041 -0.00141 -0.00182 2.66853 R21 2.70168 -0.00042 -0.00041 -0.00196 -0.00236 2.69932 R22 2.70168 -0.00042 -0.00041 -0.00196 -0.00236 2.69932 R23 2.06589 0.00068 -0.00001 0.00188 0.00186 2.06775 R24 2.93288 0.00083 0.00013 0.00307 0.00320 2.93608 R25 2.06589 0.00068 -0.00001 0.00188 0.00186 2.06775 A1 1.99627 0.00005 0.00006 0.00038 0.00044 1.99671 A2 2.16537 -0.00029 -0.00030 -0.00260 -0.00290 2.16247 A3 2.12142 0.00024 0.00023 0.00224 0.00247 2.12390 A4 1.99627 0.00005 0.00006 0.00038 0.00044 1.99671 A5 2.16537 -0.00029 -0.00030 -0.00260 -0.00290 2.16247 A6 2.12142 0.00024 0.00023 0.00224 0.00247 2.12390 A7 1.96511 0.00014 0.00009 0.00201 0.00209 1.96720 A8 1.88709 -0.00026 0.00002 -0.00169 -0.00167 1.88542 A9 1.85583 0.00005 -0.00013 0.00009 -0.00005 1.85578 A10 1.93468 -0.00004 0.00001 -0.00145 -0.00144 1.93324 A11 1.91904 -0.00010 0.00004 -0.00030 -0.00027 1.91877 A12 1.89937 0.00022 -0.00002 0.00141 0.00139 1.90076 A13 1.96511 0.00014 0.00009 0.00201 0.00209 1.96720 A14 1.88709 -0.00026 0.00002 -0.00169 -0.00167 1.88542 A15 1.85583 0.00005 -0.00013 0.00009 -0.00005 1.85579 A16 1.93468 -0.00004 0.00001 -0.00145 -0.00144 1.93324 A17 1.91904 -0.00010 0.00004 -0.00030 -0.00027 1.91877 A18 1.89937 0.00022 -0.00002 0.00141 0.00139 1.90076 A19 1.90319 -0.00006 0.00013 -0.00095 -0.00082 1.90237 A20 1.90170 0.00002 -0.00013 0.00079 0.00067 1.90236 A21 1.91042 0.00009 0.00003 0.00037 0.00039 1.91081 A22 1.86563 0.00006 0.00013 0.00103 0.00117 1.86680 A23 1.93739 -0.00005 -0.00005 -0.00154 -0.00159 1.93580 A24 1.94447 -0.00007 -0.00011 0.00031 0.00020 1.94467 A25 1.91042 0.00009 0.00003 0.00037 0.00039 1.91081 A26 1.90170 0.00002 -0.00013 0.00079 0.00067 1.90236 A27 1.90319 -0.00006 0.00013 -0.00095 -0.00082 1.90237 A28 1.94447 -0.00007 -0.00011 0.00031 0.00020 1.94467 A29 1.93739 -0.00005 -0.00005 -0.00154 -0.00159 1.93580 A30 1.86563 0.00006 0.00013 0.00103 0.00117 1.86680 A31 1.91071 -0.00013 -0.00083 -0.00284 -0.00367 1.90704 A32 1.90197 0.00033 0.00019 0.00261 0.00280 1.90477 A33 1.90197 0.00033 0.00019 0.00261 0.00280 1.90477 A34 1.92764 0.00015 0.00017 0.00036 0.00052 1.92816 A35 1.92764 0.00015 0.00017 0.00036 0.00052 1.92816 A36 1.89347 -0.00082 0.00014 -0.00301 -0.00287 1.89060 A37 1.90095 0.00084 -0.00006 0.00366 0.00361 1.90456 A38 1.90095 0.00084 -0.00006 0.00366 0.00361 1.90456 A39 1.98336 0.00071 -0.00009 0.00578 0.00569 1.98905 A40 1.91088 -0.00011 -0.00005 -0.00088 -0.00093 1.90995 A41 1.91227 -0.00015 0.00004 -0.00049 -0.00045 1.91182 A42 1.87034 -0.00020 0.00035 -0.00148 -0.00113 1.86921 A43 1.83311 -0.00041 -0.00007 -0.00173 -0.00181 1.83130 A44 1.95347 0.00017 -0.00018 -0.00120 -0.00138 1.95209 A45 1.98336 0.00071 -0.00009 0.00578 0.00569 1.98905 A46 1.91227 -0.00015 0.00004 -0.00049 -0.00045 1.91182 A47 1.91088 -0.00011 -0.00005 -0.00088 -0.00093 1.90995 A48 1.83311 -0.00041 -0.00007 -0.00173 -0.00181 1.83130 A49 1.87034 -0.00020 0.00035 -0.00148 -0.00113 1.86921 A50 1.95347 0.00017 -0.00018 -0.00120 -0.00138 1.95209 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.12471 0.00002 0.00016 -0.00127 -0.00111 -3.12582 D3 3.12471 -0.00002 -0.00016 0.00127 0.00111 3.12582 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -3.13133 -0.00011 -0.00002 -0.00118 -0.00120 -3.13252 D6 1.00849 0.00004 -0.00009 0.00053 0.00044 1.00893 D7 -1.02874 -0.00012 -0.00001 -0.00032 -0.00033 -1.02908 D8 0.02667 -0.00008 0.00014 -0.00236 -0.00222 0.02446 D9 -2.11669 0.00007 0.00006 -0.00065 -0.00059 -2.11728 D10 2.12926 -0.00009 0.00015 -0.00150 -0.00135 2.12790 D11 3.13133 0.00011 0.00002 0.00118 0.00120 3.13252 D12 -1.00849 -0.00004 0.00009 -0.00053 -0.00044 -1.00893 D13 1.02874 0.00012 0.00001 0.00032 0.00033 1.02908 D14 -0.02667 0.00008 -0.00014 0.00236 0.00222 -0.02446 D15 2.11669 -0.00007 -0.00006 0.00065 0.00059 2.11728 D16 -2.12926 0.00009 -0.00015 0.00150 0.00135 -2.12790 D17 0.95668 0.00005 -0.00011 0.00041 0.00030 0.95698 D18 3.08695 0.00004 -0.00031 0.00153 0.00121 3.08816 D19 -1.16580 0.00009 -0.00015 0.00268 0.00253 -1.16327 D20 3.11848 0.00002 0.00001 0.00084 0.00085 3.11934 D21 -1.03444 0.00001 -0.00019 0.00195 0.00176 -1.03267 D22 0.99600 0.00006 -0.00002 0.00310 0.00308 0.99908 D23 -1.05216 0.00001 0.00005 0.00047 0.00052 -1.05164 D24 1.07810 0.00000 -0.00015 0.00158 0.00143 1.07954 D25 3.10854 0.00005 0.00001 0.00274 0.00274 3.11129 D26 -3.01995 0.00018 0.00014 -0.00088 -0.00074 -3.02068 D27 -0.97569 0.00001 0.00001 0.00022 0.00024 -0.97545 D28 1.17282 0.00005 -0.00022 -0.00217 -0.00238 1.17044 D29 1.13116 0.00004 0.00010 -0.00318 -0.00308 1.12808 D30 -3.10777 -0.00013 -0.00003 -0.00208 -0.00211 -3.10987 D31 -0.95925 -0.00009 -0.00026 -0.00447 -0.00473 -0.96398 D32 -0.99094 0.00002 0.00008 -0.00211 -0.00203 -0.99296 D33 1.05332 -0.00015 -0.00004 -0.00101 -0.00105 1.05227 D34 -3.08135 -0.00012 -0.00027 -0.00340 -0.00367 -3.08502 D35 1.16580 -0.00009 0.00015 -0.00268 -0.00253 1.16327 D36 -3.08695 -0.00004 0.00031 -0.00153 -0.00121 -3.08816 D37 -0.95668 -0.00005 0.00011 -0.00041 -0.00030 -0.95698 D38 -0.99600 -0.00006 0.00002 -0.00310 -0.00308 -0.99908 D39 1.03444 -0.00001 0.00019 -0.00195 -0.00176 1.03267 D40 -3.11848 -0.00002 -0.00001 -0.00084 -0.00085 -3.11934 D41 -3.10854 -0.00005 -0.00001 -0.00274 -0.00274 -3.11129 D42 -1.07810 0.00000 0.00015 -0.00158 -0.00143 -1.07954 D43 1.05216 -0.00001 -0.00005 -0.00047 -0.00052 1.05164 D44 3.01995 -0.00018 -0.00014 0.00088 0.00074 3.02068 D45 -1.17283 -0.00005 0.00022 0.00217 0.00238 -1.17044 D46 0.97569 -0.00001 -0.00001 -0.00022 -0.00024 0.97545 D47 -1.13116 -0.00004 -0.00010 0.00318 0.00308 -1.12808 D48 0.95925 0.00009 0.00026 0.00447 0.00473 0.96398 D49 3.10777 0.00013 0.00003 0.00208 0.00211 3.10987 D50 0.99094 -0.00002 -0.00008 0.00211 0.00203 0.99296 D51 3.08135 0.00012 0.00027 0.00340 0.00367 3.08502 D52 -1.05332 0.00015 0.00004 0.00101 0.00105 -1.05227 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -2.10441 -0.00005 0.00021 -0.00143 -0.00122 -2.10563 D55 2.10175 -0.00005 0.00015 -0.00192 -0.00177 2.09998 D56 -2.10175 0.00005 -0.00015 0.00192 0.00177 -2.09998 D57 2.07703 0.00000 0.00006 0.00049 0.00055 2.07757 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 2.10441 0.00005 -0.00021 0.00143 0.00122 2.10563 D60 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D61 -2.07703 0.00000 -0.00006 -0.00049 -0.00055 -2.07757 D62 -2.40167 0.00004 -0.00074 -0.00059 -0.00133 -2.40300 D63 1.78197 -0.00010 0.00006 0.00104 0.00110 1.78307 D64 -0.33304 0.00015 -0.00033 0.00231 0.00197 -0.33107 D65 2.40167 -0.00004 0.00074 0.00059 0.00133 2.40300 D66 -1.78197 0.00010 -0.00006 -0.00104 -0.00110 -1.78307 D67 0.33304 -0.00015 0.00033 -0.00231 -0.00197 0.33107 D68 -1.89069 0.00006 0.00023 -0.00251 -0.00229 -1.89298 D69 2.27921 -0.00011 0.00010 -0.00398 -0.00388 2.27533 D70 0.19911 0.00000 0.00017 -0.00102 -0.00085 0.19826 D71 1.89069 -0.00006 -0.00023 0.00251 0.00229 1.89298 D72 -0.19911 0.00000 -0.00017 0.00102 0.00085 -0.19826 D73 -2.27921 0.00011 -0.00010 0.00398 0.00388 -2.27533 D74 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D75 2.13652 0.00052 -0.00013 0.00561 0.00547 2.14199 D76 -2.12312 0.00013 0.00015 0.00225 0.00241 -2.12072 D77 -2.13652 -0.00052 0.00013 -0.00561 -0.00547 -2.14199 D78 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D79 2.02354 -0.00039 0.00029 -0.00335 -0.00306 2.02048 D80 2.12312 -0.00013 -0.00015 -0.00225 -0.00241 2.12072 D81 -2.02354 0.00039 -0.00029 0.00335 0.00306 -2.02048 D82 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000842 0.000450 NO RMS Force 0.000283 0.000300 YES Maximum Displacement 0.027594 0.001800 NO RMS Displacement 0.004836 0.001200 NO Predicted change in Energy=-3.139634D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.013490 -0.669807 -0.665788 2 6 0 -2.013490 0.669808 -0.665787 3 6 0 -0.791754 1.295685 -0.025068 4 6 0 -0.791754 -1.295685 -0.025070 5 1 0 -2.819018 -1.276087 -1.072165 6 1 0 -2.819018 1.276088 -1.072163 7 1 0 -0.816068 2.389111 -0.048152 8 1 0 -0.816069 -2.389111 -0.048155 9 6 0 -0.696650 -0.777384 1.436987 10 1 0 -1.543791 -1.168043 2.009284 11 1 0 0.211927 -1.177172 1.898378 12 6 0 -0.696650 0.777382 1.436988 13 1 0 0.211928 1.177170 1.898379 14 1 0 -1.543791 1.168041 2.009286 15 6 0 2.299591 0.000000 0.303721 16 1 0 3.367489 0.000000 0.052755 17 1 0 2.183559 -0.000001 1.400256 18 8 0 1.692240 -1.144772 -0.257277 19 8 0 1.692240 1.144772 -0.257276 20 6 0 0.433267 -0.776853 -0.822963 21 1 0 0.405452 -1.184035 -1.838208 22 6 0 0.433267 0.776854 -0.822962 23 1 0 0.405452 1.184037 -1.838206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339615 0.000000 3 C 2.401316 1.514886 0.000000 4 C 1.514886 2.401316 2.591370 0.000000 5 H 1.087011 2.144883 3.438055 2.281796 0.000000 6 H 2.144883 1.087011 2.281796 3.438055 2.552175 7 H 3.342495 2.184330 1.093940 3.684949 4.300475 8 H 2.184330 3.342495 3.684949 1.093940 2.509826 9 C 2.483405 2.872297 2.538555 1.554120 3.324002 10 H 2.761316 3.279378 3.282393 2.172659 3.336646 11 H 3.432907 3.865069 3.289688 2.172803 4.245060 12 C 2.872297 2.483405 1.554120 2.538555 3.875181 13 H 3.865069 3.432907 2.172803 3.289688 4.901962 14 H 3.279378 2.761316 2.172659 3.282393 4.134646 15 C 4.471158 4.471158 3.367984 3.367984 5.451754 16 H 5.469906 5.469906 4.357081 4.357082 6.416129 17 H 4.725716 4.725716 3.544409 3.544409 5.724250 18 O 3.758312 4.146326 3.489983 2.499385 4.586146 19 O 4.146326 3.758312 2.499385 3.489983 5.184212 20 C 2.454136 2.846779 2.536282 1.551289 3.299802 21 H 2.736837 3.265361 3.296936 2.175601 3.315495 22 C 2.846779 2.454136 1.551289 2.536282 3.854092 23 H 3.265361 2.736837 2.175601 3.296936 4.127497 6 7 8 9 10 6 H 0.000000 7 H 2.509826 0.000000 8 H 4.300475 4.778222 0.000000 9 C 3.875181 3.499512 2.194897 0.000000 10 H 4.134646 4.173244 2.500729 1.094435 0.000000 11 H 4.901962 4.190958 2.512879 1.094635 1.759242 12 C 3.324002 2.194897 3.499512 1.554766 2.197692 13 H 4.245060 2.512879 4.190958 2.204241 2.931701 14 H 3.336646 2.500729 4.173244 2.197692 2.336083 15 C 5.451753 3.941954 3.941954 3.296373 4.364041 16 H 6.416129 4.818733 4.818733 4.363215 5.414148 17 H 5.724250 4.099207 4.099208 2.983501 3.953274 18 O 5.184212 4.338626 2.807797 2.951661 3.950917 19 O 4.586146 2.807797 4.338626 3.503143 4.578025 20 C 3.854093 3.490631 2.181867 2.526675 3.476120 21 H 4.127498 4.178969 2.479639 3.479496 4.313120 22 C 3.299802 2.181867 3.490631 2.966435 3.963963 23 H 3.315494 2.479639 4.178969 3.973498 4.912740 11 12 13 14 15 11 H 0.000000 12 C 2.204241 0.000000 13 H 2.354342 1.094635 0.000000 14 H 2.931701 1.094435 1.759242 0.000000 15 C 2.878715 3.296373 2.878715 4.364041 0.000000 16 H 3.840524 4.363215 3.840524 5.414148 1.096992 17 H 2.349721 2.983500 2.349720 3.953274 1.102657 18 O 2.615191 3.503142 3.497084 4.578024 1.412125 19 O 3.497084 2.951661 2.615191 3.950917 1.412125 20 C 2.759518 2.966435 3.357514 3.963963 2.314321 21 H 3.741600 3.973498 4.424344 4.912740 3.094763 22 C 3.357514 2.526675 2.759518 3.476120 2.314321 23 H 4.424344 3.479496 3.741600 4.313120 3.094763 16 17 18 19 20 16 H 0.000000 17 H 1.793725 0.000000 18 O 2.052579 2.073478 0.000000 19 O 2.052579 2.073478 2.289544 0.000000 20 C 3.159120 2.934233 1.428418 2.365937 0.000000 21 H 3.708280 3.879594 2.038800 3.094917 1.094209 22 C 3.159120 2.934233 2.365937 1.428418 1.553707 23 H 3.708280 3.879594 3.094917 2.038800 2.208299 21 22 23 21 H 0.000000 22 C 2.208299 0.000000 23 H 2.368071 1.094209 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 -2.017710 -0.669807 -0.672283 2 6 0 -2.017710 0.669808 -0.672283 3 6 0 -0.797516 1.295685 -0.028633 4 6 0 -0.797516 -1.295685 -0.028633 5 1 0 -2.822260 -1.276087 -1.080592 6 1 0 -2.822260 1.276088 -1.080592 7 1 0 -0.821774 2.389111 -0.051775 8 1 0 -0.821775 -2.389111 -0.051776 9 6 0 -0.705923 -0.777383 1.433647 10 1 0 -1.554435 -1.168042 2.003910 11 1 0 0.201545 -1.177172 1.897219 12 6 0 -0.705922 0.777383 1.433648 13 1 0 0.201545 1.177171 1.897219 14 1 0 -1.554435 1.168041 2.003910 15 6 0 2.293031 0.000000 0.307579 16 1 0 3.361528 0.000000 0.059177 17 1 0 2.174366 0.000000 1.403832 18 8 0 1.687029 -1.144772 -0.254876 19 8 0 1.687029 1.144772 -0.254876 20 6 0 0.429417 -0.776854 -0.823583 21 1 0 0.404040 -1.184035 -1.838891 22 6 0 0.429417 0.776854 -0.823583 23 1 0 0.404040 1.184036 -1.838891 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0116244 1.1797056 1.0812193 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 676.7341111623 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= 7.28D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q2\exo\exo_q2_product_631G_llt15.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.001528 0.000000 Ang= 0.18 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=164757679. 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) = -500.584876128 A.U. after 9 cycles NFock= 9 Conv=0.39D-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 0.000076099 0.000008289 0.000005445 2 6 0.000076077 -0.000008275 0.000005434 3 6 -0.000165290 -0.000129851 -0.000055722 4 6 -0.000165321 0.000129838 -0.000055719 5 1 0.000061263 0.000054517 0.000022184 6 1 0.000061270 -0.000054526 0.000022187 7 1 0.000028032 0.000069437 0.000038421 8 1 0.000028037 -0.000069431 0.000038422 9 6 0.000081374 0.000175416 -0.000143262 10 1 -0.000028251 -0.000072494 0.000014768 11 1 0.000135999 -0.000009970 0.000080203 12 6 0.000081367 -0.000175418 -0.000143257 13 1 0.000136000 0.000009971 0.000080204 14 1 -0.000028247 0.000072495 0.000014766 15 6 0.000053456 0.000000017 0.000600705 16 1 -0.000117958 -0.000000002 -0.000266678 17 1 -0.000148100 0.000000000 0.000008735 18 8 -0.000253800 -0.000255416 -0.000148668 19 8 -0.000253783 0.000255406 -0.000148647 20 6 0.000171291 -0.000357573 0.000059336 21 1 -0.000000388 -0.000110346 -0.000044093 22 6 0.000171256 0.000357571 0.000059330 23 1 -0.000000383 0.000110345 -0.000044094 ------------------------------------------------------------------- Cartesian Forces: Max 0.000600705 RMS 0.000144327 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000329988 RMS 0.000089302 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= -2.59D-05 DEPred=-3.14D-05 R= 8.24D-01 TightC=F SS= 1.41D+00 RLast= 2.55D-02 DXNew= 8.4853D-01 7.6551D-02 Trust test= 8.24D-01 RLast= 2.55D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00365 0.00616 0.01123 0.01282 0.01610 Eigenvalues --- 0.01828 0.01998 0.02941 0.03131 0.03611 Eigenvalues --- 0.04185 0.04414 0.04523 0.04930 0.04931 Eigenvalues --- 0.05187 0.05198 0.05732 0.06550 0.06889 Eigenvalues --- 0.07449 0.07644 0.07762 0.07814 0.08134 Eigenvalues --- 0.08173 0.08871 0.09504 0.10262 0.10290 Eigenvalues --- 0.11818 0.11997 0.12224 0.14574 0.15987 Eigenvalues --- 0.16330 0.19028 0.21036 0.23987 0.24198 Eigenvalues --- 0.25494 0.25788 0.27743 0.27808 0.28344 Eigenvalues --- 0.30260 0.32561 0.32905 0.32939 0.32945 Eigenvalues --- 0.33054 0.33148 0.33158 0.33287 0.33478 Eigenvalues --- 0.33874 0.35276 0.36093 0.36216 0.36237 Eigenvalues --- 0.38318 0.39349 0.51070 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-2.83385991D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.84476 0.16792 -0.01268 Iteration 1 RMS(Cart)= 0.00206843 RMS(Int)= 0.00000148 Iteration 2 RMS(Cart)= 0.00000206 RMS(Int)= 0.00000041 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53151 0.00002 -0.00016 -0.00001 -0.00017 2.53133 R2 2.86272 -0.00009 0.00012 -0.00053 -0.00041 2.86231 R3 2.05415 -0.00008 0.00015 -0.00040 -0.00025 2.05391 R4 2.86272 -0.00009 0.00012 -0.00053 -0.00041 2.86231 R5 2.05415 -0.00008 0.00015 -0.00040 -0.00025 2.05391 R6 2.06725 0.00007 -0.00025 0.00050 0.00025 2.06750 R7 2.93686 -0.00003 -0.00008 -0.00003 -0.00011 2.93675 R8 2.93151 -0.00021 -0.00047 0.00020 -0.00026 2.93125 R9 2.06725 0.00007 -0.00025 0.00050 0.00025 2.06750 R10 2.93686 -0.00003 -0.00008 -0.00003 -0.00011 2.93675 R11 2.93151 -0.00021 -0.00047 0.00020 -0.00026 2.93125 R12 2.06818 0.00006 -0.00011 0.00028 0.00017 2.06835 R13 2.06856 0.00015 -0.00017 0.00061 0.00044 2.06900 R14 2.93808 -0.00009 0.00005 -0.00034 -0.00029 2.93779 R15 2.06856 0.00015 -0.00017 0.00061 0.00044 2.06900 R16 2.06818 0.00006 -0.00011 0.00028 0.00017 2.06835 R17 2.07301 -0.00005 -0.00036 0.00035 -0.00001 2.07300 R18 2.08372 0.00002 -0.00038 0.00055 0.00017 2.08389 R19 2.66853 0.00023 0.00009 0.00034 0.00043 2.66896 R20 2.66853 0.00023 0.00009 0.00034 0.00043 2.66896 R21 2.69932 -0.00031 0.00018 -0.00078 -0.00060 2.69872 R22 2.69932 -0.00031 0.00018 -0.00078 -0.00060 2.69872 R23 2.06775 0.00008 -0.00030 0.00060 0.00030 2.06806 R24 2.93608 0.00033 -0.00044 0.00217 0.00174 2.93782 R25 2.06775 0.00008 -0.00030 0.00060 0.00030 2.06806 A1 1.99671 0.00002 -0.00004 0.00016 0.00012 1.99683 A2 2.16247 -0.00002 0.00031 -0.00055 -0.00024 2.16223 A3 2.12390 0.00000 -0.00028 0.00040 0.00013 2.12402 A4 1.99671 0.00002 -0.00004 0.00016 0.00012 1.99683 A5 2.16247 -0.00002 0.00031 -0.00055 -0.00024 2.16223 A6 2.12390 0.00000 -0.00028 0.00040 0.00013 2.12402 A7 1.96720 0.00003 -0.00028 0.00075 0.00047 1.96767 A8 1.88542 0.00005 0.00027 0.00040 0.00067 1.88609 A9 1.85578 0.00003 -0.00005 0.00049 0.00043 1.85622 A10 1.93324 0.00000 0.00023 -0.00061 -0.00038 1.93285 A11 1.91877 0.00000 0.00006 -0.00016 -0.00010 1.91867 A12 1.90076 -0.00012 -0.00023 -0.00088 -0.00111 1.89965 A13 1.96720 0.00003 -0.00028 0.00075 0.00047 1.96767 A14 1.88542 0.00005 0.00027 0.00040 0.00067 1.88609 A15 1.85579 0.00003 -0.00005 0.00049 0.00043 1.85622 A16 1.93324 0.00000 0.00023 -0.00061 -0.00038 1.93285 A17 1.91877 0.00000 0.00006 -0.00016 -0.00010 1.91867 A18 1.90076 -0.00012 -0.00023 -0.00088 -0.00111 1.89965 A19 1.90237 -0.00004 0.00019 -0.00051 -0.00033 1.90204 A20 1.90236 0.00002 -0.00016 0.00038 0.00022 1.90258 A21 1.91081 0.00003 -0.00005 0.00013 0.00009 1.91090 A22 1.86680 0.00000 -0.00012 0.00008 -0.00004 1.86676 A23 1.93580 -0.00001 0.00022 0.00016 0.00039 1.93619 A24 1.94467 -0.00001 -0.00008 -0.00025 -0.00033 1.94434 A25 1.91081 0.00003 -0.00005 0.00013 0.00009 1.91090 A26 1.90236 0.00002 -0.00016 0.00038 0.00022 1.90258 A27 1.90237 -0.00004 0.00019 -0.00051 -0.00033 1.90204 A28 1.94467 -0.00001 -0.00008 -0.00025 -0.00033 1.94434 A29 1.93580 -0.00001 0.00022 0.00016 0.00039 1.93619 A30 1.86680 0.00000 -0.00012 0.00008 -0.00004 1.86676 A31 1.90704 0.00022 0.00019 0.00150 0.00168 1.90873 A32 1.90477 -0.00016 -0.00035 -0.00085 -0.00119 1.90358 A33 1.90477 -0.00016 -0.00035 -0.00085 -0.00119 1.90358 A34 1.92816 -0.00003 0.00000 0.00036 0.00035 1.92852 A35 1.92816 -0.00003 0.00000 0.00036 0.00035 1.92852 A36 1.89060 0.00017 0.00051 -0.00057 -0.00007 1.89054 A37 1.90456 -0.00019 -0.00059 0.00034 -0.00025 1.90431 A38 1.90456 -0.00019 -0.00059 0.00034 -0.00025 1.90431 A39 1.98905 -0.00018 -0.00093 -0.00029 -0.00121 1.98784 A40 1.90995 0.00006 0.00012 0.00025 0.00037 1.91033 A41 1.91182 -0.00002 0.00009 -0.00035 -0.00026 1.91156 A42 1.86921 0.00004 0.00034 -0.00003 0.00031 1.86952 A43 1.83130 0.00009 0.00025 -0.00041 -0.00016 1.83114 A44 1.95209 0.00001 0.00013 0.00084 0.00097 1.95306 A45 1.98905 -0.00018 -0.00093 -0.00029 -0.00121 1.98784 A46 1.91182 -0.00002 0.00009 -0.00035 -0.00026 1.91156 A47 1.90995 0.00006 0.00012 0.00025 0.00037 1.91033 A48 1.83130 0.00009 0.00025 -0.00041 -0.00016 1.83114 A49 1.86921 0.00004 0.00034 -0.00003 0.00031 1.86952 A50 1.95209 0.00001 0.00013 0.00084 0.00097 1.95306 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.12582 0.00003 0.00025 -0.00054 -0.00029 -3.12611 D3 3.12582 -0.00003 -0.00025 0.00054 0.00029 3.12611 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -3.13252 -0.00003 0.00018 -0.00057 -0.00039 -3.13291 D6 1.00893 -0.00009 -0.00011 -0.00057 -0.00069 1.00824 D7 -1.02908 0.00000 0.00005 0.00000 0.00005 -1.02903 D8 0.02446 -0.00001 0.00041 -0.00108 -0.00067 0.02378 D9 -2.11728 -0.00006 0.00012 -0.00109 -0.00097 -2.11824 D10 2.12790 0.00003 0.00028 -0.00051 -0.00023 2.12767 D11 3.13252 0.00003 -0.00018 0.00057 0.00039 3.13291 D12 -1.00893 0.00009 0.00011 0.00057 0.00069 -1.00824 D13 1.02908 0.00000 -0.00005 0.00000 -0.00005 1.02903 D14 -0.02446 0.00001 -0.00041 0.00108 0.00067 -0.02378 D15 2.11728 0.00006 -0.00012 0.00109 0.00097 2.11824 D16 -2.12790 -0.00003 -0.00028 0.00051 0.00023 -2.12767 D17 0.95698 -0.00008 -0.00010 -0.00055 -0.00065 0.95634 D18 3.08816 -0.00005 -0.00033 -0.00053 -0.00087 3.08730 D19 -1.16327 -0.00006 -0.00046 -0.00051 -0.00097 -1.16425 D20 3.11934 0.00000 -0.00013 0.00027 0.00014 3.11948 D21 -1.03267 0.00002 -0.00036 0.00029 -0.00007 -1.03275 D22 0.99908 0.00001 -0.00049 0.00031 -0.00018 0.99890 D23 -1.05164 -0.00008 -0.00006 -0.00088 -0.00094 -1.05258 D24 1.07954 -0.00006 -0.00029 -0.00086 -0.00116 1.07838 D25 3.11129 -0.00006 -0.00042 -0.00084 -0.00126 3.11002 D26 -3.02068 0.00005 0.00018 0.00122 0.00140 -3.01928 D27 -0.97545 0.00003 -0.00003 0.00029 0.00026 -0.97519 D28 1.17044 0.00006 0.00027 0.00127 0.00154 1.17198 D29 1.12808 -0.00001 0.00052 0.00010 0.00062 1.12870 D30 -3.10987 -0.00003 0.00031 -0.00083 -0.00052 -3.11039 D31 -0.96398 0.00000 0.00061 0.00015 0.00076 -0.96322 D32 -0.99296 0.00006 0.00035 0.00151 0.00186 -0.99110 D33 1.05227 0.00005 0.00014 0.00058 0.00072 1.05299 D34 -3.08502 0.00008 0.00044 0.00156 0.00200 -3.08303 D35 1.16327 0.00006 0.00046 0.00051 0.00097 1.16425 D36 -3.08816 0.00005 0.00033 0.00053 0.00087 -3.08730 D37 -0.95698 0.00008 0.00010 0.00055 0.00065 -0.95634 D38 -0.99908 -0.00001 0.00049 -0.00031 0.00018 -0.99890 D39 1.03267 -0.00002 0.00036 -0.00029 0.00007 1.03275 D40 -3.11934 0.00000 0.00013 -0.00027 -0.00014 -3.11948 D41 -3.11129 0.00006 0.00042 0.00084 0.00126 -3.11002 D42 -1.07954 0.00006 0.00029 0.00086 0.00116 -1.07838 D43 1.05164 0.00008 0.00006 0.00088 0.00094 1.05258 D44 3.02068 -0.00005 -0.00018 -0.00122 -0.00140 3.01928 D45 -1.17044 -0.00006 -0.00027 -0.00127 -0.00154 -1.17198 D46 0.97545 -0.00003 0.00003 -0.00029 -0.00026 0.97519 D47 -1.12808 0.00001 -0.00052 -0.00010 -0.00062 -1.12870 D48 0.96398 0.00000 -0.00061 -0.00015 -0.00076 0.96322 D49 3.10987 0.00003 -0.00031 0.00083 0.00052 3.11039 D50 0.99296 -0.00006 -0.00035 -0.00151 -0.00186 0.99110 D51 3.08502 -0.00008 -0.00044 -0.00156 -0.00200 3.08303 D52 -1.05227 -0.00005 -0.00014 -0.00058 -0.00072 -1.05299 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -2.10563 -0.00004 0.00029 -0.00040 -0.00011 -2.10575 D55 2.09998 -0.00004 0.00034 -0.00045 -0.00011 2.09987 D56 -2.09998 0.00004 -0.00034 0.00045 0.00011 -2.09987 D57 2.07757 -0.00001 -0.00006 0.00005 -0.00001 2.07757 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 2.10563 0.00004 -0.00029 0.00040 0.00011 2.10575 D60 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D61 -2.07757 0.00001 0.00006 -0.00005 0.00001 -2.07757 D62 -2.40300 0.00011 -0.00014 -0.00005 -0.00019 -2.40318 D63 1.78307 -0.00003 -0.00014 -0.00158 -0.00172 1.78135 D64 -0.33107 -0.00008 -0.00046 -0.00187 -0.00233 -0.33341 D65 2.40300 -0.00011 0.00014 0.00005 0.00018 2.40318 D66 -1.78307 0.00003 0.00014 0.00158 0.00172 -1.78135 D67 0.33107 0.00008 0.00046 0.00187 0.00233 0.33341 D68 -1.89298 0.00010 0.00046 0.00201 0.00247 -1.89050 D69 2.27533 0.00010 0.00065 0.00190 0.00255 2.27788 D70 0.19826 0.00003 0.00021 0.00115 0.00136 0.19963 D71 1.89298 -0.00010 -0.00046 -0.00201 -0.00247 1.89050 D72 -0.19826 -0.00003 -0.00021 -0.00115 -0.00136 -0.19963 D73 -2.27533 -0.00010 -0.00065 -0.00190 -0.00255 -2.27788 D74 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D75 2.14199 -0.00017 -0.00091 -0.00077 -0.00168 2.14031 D76 -2.12072 -0.00006 -0.00030 -0.00063 -0.00093 -2.12165 D77 -2.14199 0.00017 0.00091 0.00077 0.00168 -2.14031 D78 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D79 2.02048 0.00011 0.00061 0.00014 0.00075 2.02123 D80 2.12072 0.00006 0.00030 0.00063 0.00093 2.12165 D81 -2.02048 -0.00011 -0.00061 -0.00014 -0.00075 -2.02123 D82 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000330 0.000450 YES RMS Force 0.000089 0.000300 YES Maximum Displacement 0.012637 0.001800 NO RMS Displacement 0.002069 0.001200 NO Predicted change in Energy=-3.897308D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.013869 -0.669760 -0.665583 2 6 0 -2.013869 0.669762 -0.665582 3 6 0 -0.791914 1.295713 -0.025863 4 6 0 -0.791914 -1.295713 -0.025865 5 1 0 -2.819603 -1.275752 -1.071635 6 1 0 -2.819603 1.275754 -1.071633 7 1 0 -0.816092 2.389286 -0.048404 8 1 0 -0.816092 -2.389286 -0.048407 9 6 0 -0.694284 -0.777306 1.435927 10 1 0 -1.540437 -1.168394 2.009563 11 1 0 0.215351 -1.176841 1.896006 12 6 0 -0.694284 0.777304 1.435928 13 1 0 0.215351 1.176839 1.896008 14 1 0 -1.540437 1.168392 2.009564 15 6 0 2.296237 0.000000 0.306630 16 1 0 3.364465 0.000000 0.057105 17 1 0 2.176871 -0.000001 1.402898 18 8 0 1.690843 -1.144931 -0.256731 19 8 0 1.690843 1.144931 -0.256730 20 6 0 0.432895 -0.777313 -0.824093 21 1 0 0.405758 -1.185537 -1.839110 22 6 0 0.432895 0.777314 -0.824092 23 1 0 0.405758 1.185539 -1.839109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339522 0.000000 3 C 2.401146 1.514672 0.000000 4 C 1.514672 2.401146 2.591426 0.000000 5 H 1.086881 2.144554 3.437673 2.281569 0.000000 6 H 2.144554 1.086881 2.281569 3.437673 2.551506 7 H 3.342655 2.184569 1.094072 3.685147 4.300414 8 H 2.184569 3.342655 3.685147 1.094072 2.510181 9 C 2.483791 2.872569 2.538458 1.554063 3.324650 10 H 2.762097 3.280146 3.282540 2.172432 3.337899 11 H 3.433408 3.865372 3.289634 2.173086 4.245895 12 C 2.872569 2.483791 1.554063 2.538458 3.875551 13 H 3.865372 3.433408 2.173086 3.289634 4.902352 14 H 3.280146 2.762097 2.172432 3.282540 4.135685 15 C 4.468869 4.468869 3.365427 3.365427 5.449677 16 H 5.467846 5.467845 4.354451 4.354451 6.414382 17 H 4.721175 4.721175 3.540327 3.540327 5.719756 18 O 3.757371 4.145498 3.489144 2.498022 4.585336 19 O 4.145498 3.757371 2.498022 3.489144 5.183425 20 C 2.454251 2.847069 2.536684 1.551149 3.299767 21 H 2.738208 3.267092 3.298315 2.175871 3.316641 22 C 2.847069 2.454251 1.551149 2.536684 3.854232 23 H 3.267092 2.738208 2.175871 3.298315 4.129155 6 7 8 9 10 6 H 0.000000 7 H 2.510181 0.000000 8 H 4.300414 4.778572 0.000000 9 C 3.875551 3.499340 2.194667 0.000000 10 H 4.135685 4.173367 2.500098 1.094524 0.000000 11 H 4.902352 4.190688 2.512895 1.094869 1.759477 12 C 3.324650 2.194667 3.499340 1.554610 2.197902 13 H 4.245895 2.512895 4.190688 2.204040 2.931861 14 H 3.337899 2.500098 4.173367 2.197902 2.336786 15 C 5.449677 3.939712 3.939712 3.289792 4.357200 16 H 6.414382 4.816314 4.816314 4.356467 5.406968 17 H 5.719756 4.095460 4.095461 2.974698 3.943548 18 O 5.183425 4.338065 2.806517 2.947723 3.946873 19 O 4.585336 2.806517 4.338065 3.499845 4.574793 20 C 3.854232 3.491276 2.181769 2.525514 3.475139 21 H 4.129156 4.180778 2.479626 3.478881 4.312801 22 C 3.299767 2.181769 3.491276 2.965647 3.963511 23 H 3.316641 2.479626 4.180778 3.973501 4.913344 11 12 13 14 15 11 H 0.000000 12 C 2.204040 0.000000 13 H 2.353680 1.094869 0.000000 14 H 2.931861 1.094524 1.759477 0.000000 15 C 2.870742 3.289792 2.870742 4.357200 0.000000 16 H 3.831897 4.356467 3.831897 5.406968 1.096984 17 H 2.340015 2.974698 2.340015 3.943548 1.102747 18 O 2.610052 3.499845 3.493132 4.574792 1.412354 19 O 3.493133 2.947723 2.610052 3.946873 1.412354 20 C 2.757877 2.965647 3.356334 3.963511 2.314043 21 H 3.739977 3.973501 4.423593 4.913344 3.095741 22 C 3.356334 2.525514 2.757877 3.475139 2.314043 23 H 4.423593 3.478881 3.739977 4.312801 3.095741 16 17 18 19 20 16 H 0.000000 17 H 1.794865 0.000000 18 O 2.051919 2.073996 0.000000 19 O 2.051919 2.073996 2.289862 0.000000 20 C 3.158295 2.933454 1.428102 2.366295 0.000000 21 H 3.708784 3.879814 2.038876 3.096199 1.094369 22 C 3.158295 2.933454 2.366295 1.428102 1.554627 23 H 3.708784 3.879814 3.096199 2.038876 2.209928 21 22 23 21 H 0.000000 22 C 2.209928 0.000000 23 H 2.371076 1.094369 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 -2.018645 -0.669761 -0.669541 2 6 0 -2.018645 0.669761 -0.669541 3 6 0 -0.797444 1.295713 -0.028383 4 6 0 -0.797444 -1.295713 -0.028383 5 1 0 -2.823900 -1.275753 -1.076541 6 1 0 -2.823900 1.275753 -1.076540 7 1 0 -0.821595 2.389286 -0.050953 8 1 0 -0.821595 -2.389286 -0.050954 9 6 0 -0.701535 -0.777305 1.433522 10 1 0 -1.548363 -1.168393 2.006161 11 1 0 0.207558 -1.176840 1.894672 12 6 0 -0.701535 0.777305 1.433522 13 1 0 0.207558 1.176840 1.894672 14 1 0 -1.548363 1.168393 2.006161 15 6 0 2.290314 0.000000 0.307747 16 1 0 3.358835 0.000000 0.059479 17 1 0 2.169657 0.000000 1.403873 18 8 0 1.685583 -1.144931 -0.256327 19 8 0 1.685583 1.144931 -0.256327 20 6 0 0.428304 -0.777313 -0.825169 21 1 0 0.402362 -1.185538 -1.840217 22 6 0 0.428304 0.777313 -0.825169 23 1 0 0.402362 1.185538 -1.840217 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0115122 1.1809838 1.0821708 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 676.8648667161 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= 7.26D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q2\exo\exo_q2_product_631G_llt15.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000588 0.000000 Ang= 0.07 deg. Keep R1 ints in memory in canonical form, NReq=164757679. 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) = -500.584879979 A.U. after 7 cycles NFock= 7 Conv=0.81D-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 0.000069628 -0.000046180 0.000038228 2 6 0.000069622 0.000046182 0.000038226 3 6 -0.000071487 -0.000033029 -0.000026878 4 6 -0.000071501 0.000033030 -0.000026878 5 1 0.000000666 -0.000008627 -0.000004489 6 1 0.000000666 0.000008625 -0.000004489 7 1 0.000000217 -0.000013153 0.000003823 8 1 0.000000219 0.000013152 0.000003822 9 6 -0.000002776 0.000059624 0.000021821 10 1 0.000010246 -0.000010828 0.000020261 11 1 -0.000042930 -0.000008724 -0.000009737 12 6 -0.000002777 -0.000059623 0.000021821 13 1 -0.000042930 0.000008723 -0.000009737 14 1 0.000010246 0.000010828 0.000020261 15 6 0.000225081 0.000000010 0.000207085 16 1 -0.000093771 -0.000000002 -0.000026110 17 1 -0.000059542 0.000000000 -0.000115529 18 8 -0.000072098 -0.000089407 -0.000084657 19 8 -0.000072091 0.000089401 -0.000084646 20 6 0.000053141 -0.000088889 -0.000018761 21 1 0.000019524 0.000013406 0.000027666 22 6 0.000053122 0.000088888 -0.000018765 23 1 0.000019527 -0.000013408 0.000027666 ------------------------------------------------------------------- Cartesian Forces: Max 0.000225081 RMS 0.000057748 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000109190 RMS 0.000024760 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= -3.85D-06 DEPred=-3.90D-06 R= 9.88D-01 TightC=F SS= 1.41D+00 RLast= 1.10D-02 DXNew= 8.4853D-01 3.2937D-02 Trust test= 9.88D-01 RLast= 1.10D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00365 0.00616 0.01117 0.01257 0.01609 Eigenvalues --- 0.01827 0.01994 0.02973 0.03133 0.03613 Eigenvalues --- 0.04183 0.04416 0.04568 0.04931 0.05031 Eigenvalues --- 0.05185 0.05195 0.05830 0.06551 0.06911 Eigenvalues --- 0.07442 0.07645 0.07763 0.07816 0.08173 Eigenvalues --- 0.08774 0.08867 0.09294 0.10262 0.10338 Eigenvalues --- 0.11814 0.11994 0.12223 0.14568 0.15988 Eigenvalues --- 0.16321 0.19028 0.20657 0.23361 0.24195 Eigenvalues --- 0.25475 0.25787 0.27742 0.27808 0.28800 Eigenvalues --- 0.29800 0.32400 0.32905 0.32935 0.32939 Eigenvalues --- 0.33154 0.33158 0.33287 0.33356 0.33842 Eigenvalues --- 0.34720 0.35318 0.36089 0.36216 0.36702 Eigenvalues --- 0.37073 0.39345 0.51073 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-2.00380023D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.01627 -0.01632 -0.00777 0.00782 Iteration 1 RMS(Cart)= 0.00021785 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53133 0.00001 -0.00004 0.00008 0.00004 2.53137 R2 2.86231 -0.00009 0.00004 -0.00034 -0.00030 2.86202 R3 2.05391 0.00001 -0.00001 0.00001 -0.00001 2.05390 R4 2.86231 -0.00009 0.00004 -0.00034 -0.00030 2.86202 R5 2.05391 0.00001 -0.00001 0.00001 -0.00001 2.05390 R6 2.06750 -0.00001 0.00001 -0.00003 -0.00002 2.06748 R7 2.93675 0.00003 -0.00004 0.00013 0.00009 2.93684 R8 2.93125 0.00005 0.00000 0.00016 0.00016 2.93141 R9 2.06750 -0.00001 0.00001 -0.00003 -0.00002 2.06748 R10 2.93675 0.00003 -0.00004 0.00013 0.00009 2.93684 R11 2.93125 0.00005 0.00000 0.00016 0.00016 2.93141 R12 2.06835 0.00001 0.00001 0.00002 0.00004 2.06839 R13 2.06900 -0.00004 0.00002 -0.00010 -0.00008 2.06893 R14 2.93779 -0.00003 -0.00003 -0.00017 -0.00019 2.93759 R15 2.06900 -0.00004 0.00002 -0.00010 -0.00008 2.06893 R16 2.06835 0.00001 0.00001 0.00002 0.00004 2.06839 R17 2.07300 -0.00009 -0.00003 -0.00022 -0.00026 2.07274 R18 2.08389 -0.00011 -0.00005 -0.00027 -0.00032 2.08357 R19 2.66896 0.00009 0.00013 0.00019 0.00031 2.66927 R20 2.66896 0.00009 0.00013 0.00019 0.00031 2.66927 R21 2.69872 -0.00005 0.00011 -0.00028 -0.00017 2.69855 R22 2.69872 -0.00005 0.00011 -0.00028 -0.00017 2.69855 R23 2.06806 -0.00003 0.00001 -0.00008 -0.00007 2.06799 R24 2.93782 0.00007 -0.00001 0.00035 0.00034 2.93816 R25 2.06806 -0.00003 0.00001 -0.00008 -0.00007 2.06799 A1 1.99683 0.00001 -0.00002 0.00002 0.00000 1.99683 A2 2.16223 0.00000 0.00008 -0.00004 0.00004 2.16227 A3 2.12402 -0.00001 -0.00006 0.00002 -0.00004 2.12398 A4 1.99683 0.00001 -0.00002 0.00002 0.00000 1.99683 A5 2.16223 0.00000 0.00008 -0.00004 0.00004 2.16227 A6 2.12402 -0.00001 -0.00006 0.00002 -0.00004 2.12398 A7 1.96767 0.00000 -0.00002 0.00002 0.00000 1.96768 A8 1.88609 -0.00002 0.00001 -0.00003 -0.00002 1.88607 A9 1.85622 0.00000 0.00005 -0.00012 -0.00007 1.85614 A10 1.93285 0.00000 -0.00001 -0.00009 -0.00010 1.93276 A11 1.91867 -0.00002 -0.00001 -0.00003 -0.00004 1.91863 A12 1.89965 0.00004 -0.00001 0.00025 0.00024 1.89989 A13 1.96767 0.00000 -0.00002 0.00002 0.00000 1.96768 A14 1.88609 -0.00002 0.00001 -0.00003 -0.00002 1.88607 A15 1.85622 0.00000 0.00005 -0.00012 -0.00007 1.85614 A16 1.93285 0.00000 -0.00001 -0.00009 -0.00010 1.93276 A17 1.91867 -0.00002 -0.00001 -0.00003 -0.00004 1.91863 A18 1.89965 0.00004 -0.00001 0.00025 0.00024 1.89989 A19 1.90204 0.00001 -0.00004 0.00014 0.00010 1.90214 A20 1.90258 -0.00001 0.00004 -0.00010 -0.00006 1.90252 A21 1.91090 0.00000 -0.00001 -0.00001 -0.00001 1.91089 A22 1.86676 -0.00001 -0.00004 -0.00019 -0.00023 1.86653 A23 1.93619 0.00000 0.00002 0.00006 0.00008 1.93627 A24 1.94434 0.00002 0.00003 0.00010 0.00012 1.94446 A25 1.91090 0.00000 -0.00001 -0.00001 -0.00001 1.91089 A26 1.90258 -0.00001 0.00004 -0.00010 -0.00006 1.90252 A27 1.90204 0.00001 -0.00004 0.00014 0.00010 1.90214 A28 1.94434 0.00002 0.00003 0.00010 0.00012 1.94446 A29 1.93619 0.00000 0.00002 0.00006 0.00008 1.93627 A30 1.86676 -0.00001 -0.00004 -0.00019 -0.00023 1.86653 A31 1.90873 0.00006 0.00026 0.00047 0.00073 1.90946 A32 1.90358 -0.00001 -0.00007 -0.00007 -0.00014 1.90344 A33 1.90358 -0.00001 -0.00007 -0.00007 -0.00014 1.90344 A34 1.92852 -0.00002 -0.00004 -0.00018 -0.00023 1.92829 A35 1.92852 -0.00002 -0.00004 -0.00018 -0.00023 1.92829 A36 1.89054 0.00000 -0.00004 0.00003 -0.00001 1.89053 A37 1.90431 -0.00002 0.00001 -0.00014 -0.00013 1.90418 A38 1.90431 -0.00002 0.00001 -0.00014 -0.00013 1.90418 A39 1.98784 0.00001 0.00001 0.00011 0.00012 1.98796 A40 1.91033 0.00001 0.00002 0.00010 0.00012 1.91045 A41 1.91156 -0.00002 -0.00001 -0.00010 -0.00012 1.91144 A42 1.86952 -0.00002 -0.00010 -0.00008 -0.00017 1.86934 A43 1.83114 0.00002 0.00002 0.00003 0.00005 1.83119 A44 1.95306 0.00000 0.00007 -0.00006 0.00001 1.95307 A45 1.98784 0.00001 0.00001 0.00011 0.00012 1.98796 A46 1.91156 -0.00002 -0.00001 -0.00010 -0.00012 1.91144 A47 1.91033 0.00001 0.00002 0.00010 0.00012 1.91045 A48 1.83114 0.00002 0.00002 0.00003 0.00005 1.83119 A49 1.86952 -0.00002 -0.00010 -0.00008 -0.00017 1.86934 A50 1.95306 0.00000 0.00007 -0.00006 0.00001 1.95307 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.12611 0.00000 -0.00005 -0.00008 -0.00013 -3.12624 D3 3.12611 0.00000 0.00005 0.00008 0.00013 3.12624 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -3.13291 0.00000 0.00000 -0.00010 -0.00010 -3.13302 D6 1.00824 0.00001 0.00002 0.00001 0.00003 1.00827 D7 -1.02903 -0.00002 0.00000 -0.00020 -0.00020 -1.02923 D8 0.02378 0.00000 -0.00005 -0.00018 -0.00023 0.02355 D9 -2.11824 0.00001 -0.00003 -0.00006 -0.00009 -2.11834 D10 2.12767 -0.00002 -0.00005 -0.00028 -0.00032 2.12735 D11 3.13291 0.00000 0.00000 0.00010 0.00011 3.13302 D12 -1.00824 -0.00001 -0.00002 -0.00001 -0.00003 -1.00827 D13 1.02903 0.00002 0.00000 0.00020 0.00020 1.02923 D14 -0.02378 0.00000 0.00005 0.00018 0.00023 -0.02355 D15 2.11824 -0.00001 0.00003 0.00006 0.00009 2.11834 D16 -2.12767 0.00002 0.00005 0.00028 0.00032 -2.12735 D17 0.95634 0.00000 0.00002 0.00000 0.00002 0.95636 D18 3.08730 0.00001 0.00007 0.00005 0.00012 3.08742 D19 -1.16425 0.00000 0.00003 -0.00016 -0.00013 -1.16438 D20 3.11948 -0.00001 0.00000 -0.00005 -0.00005 3.11943 D21 -1.03275 0.00000 0.00005 0.00000 0.00005 -1.03269 D22 0.99890 -0.00001 0.00000 -0.00021 -0.00020 0.99869 D23 -1.05258 -0.00001 -0.00003 0.00002 -0.00001 -1.05258 D24 1.07838 0.00001 0.00002 0.00008 0.00010 1.07848 D25 3.11002 -0.00001 -0.00002 -0.00013 -0.00016 3.10987 D26 -3.01928 -0.00002 -0.00002 -0.00015 -0.00017 -3.01945 D27 -0.97519 0.00000 0.00000 -0.00011 -0.00011 -0.97531 D28 1.17198 -0.00001 0.00009 -0.00019 -0.00010 1.17187 D29 1.12870 -0.00001 -0.00002 -0.00009 -0.00010 1.12860 D30 -3.11039 0.00000 0.00000 -0.00005 -0.00005 -3.11044 D31 -0.96322 0.00000 0.00009 -0.00013 -0.00004 -0.96326 D32 -0.99110 -0.00002 0.00001 -0.00012 -0.00011 -0.99121 D33 1.05299 -0.00001 0.00002 -0.00008 -0.00006 1.05293 D34 -3.08303 -0.00001 0.00011 -0.00016 -0.00005 -3.08308 D35 1.16425 0.00000 -0.00003 0.00016 0.00013 1.16438 D36 -3.08730 -0.00001 -0.00007 -0.00005 -0.00012 -3.08742 D37 -0.95634 0.00000 -0.00002 0.00000 -0.00002 -0.95636 D38 -0.99890 0.00001 0.00000 0.00021 0.00020 -0.99869 D39 1.03275 0.00000 -0.00005 0.00000 -0.00005 1.03269 D40 -3.11948 0.00001 0.00000 0.00005 0.00005 -3.11943 D41 -3.11002 0.00001 0.00002 0.00013 0.00016 -3.10987 D42 -1.07838 -0.00001 -0.00002 -0.00008 -0.00010 -1.07848 D43 1.05258 0.00001 0.00003 -0.00002 0.00001 1.05258 D44 3.01928 0.00002 0.00002 0.00015 0.00017 3.01945 D45 -1.17198 0.00001 -0.00009 0.00019 0.00010 -1.17187 D46 0.97519 0.00000 0.00000 0.00011 0.00011 0.97531 D47 -1.12870 0.00001 0.00002 0.00009 0.00010 -1.12860 D48 0.96322 0.00000 -0.00009 0.00013 0.00004 0.96326 D49 3.11039 0.00000 0.00000 0.00005 0.00005 3.11044 D50 0.99110 0.00002 -0.00001 0.00012 0.00011 0.99121 D51 3.08303 0.00001 -0.00011 0.00016 0.00005 3.08308 D52 -1.05299 0.00001 -0.00002 0.00008 0.00006 -1.05293 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -2.10575 0.00000 -0.00006 0.00007 0.00001 -2.10574 D55 2.09987 0.00001 -0.00004 0.00021 0.00016 2.10004 D56 -2.09987 -0.00001 0.00004 -0.00021 -0.00017 -2.10004 D57 2.07757 -0.00001 -0.00002 -0.00014 -0.00016 2.07741 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 2.10575 0.00000 0.00006 -0.00007 -0.00001 2.10574 D60 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D61 -2.07757 0.00001 0.00002 0.00014 0.00016 -2.07741 D62 -2.40318 0.00002 0.00021 -0.00041 -0.00020 -2.40338 D63 1.78135 -0.00004 -0.00004 -0.00083 -0.00087 1.78047 D64 -0.33341 0.00000 0.00006 -0.00051 -0.00045 -0.33386 D65 2.40318 -0.00002 -0.00021 0.00041 0.00020 2.40338 D66 -1.78135 0.00004 0.00004 0.00083 0.00087 -1.78047 D67 0.33341 0.00000 -0.00006 0.00051 0.00045 0.33386 D68 -1.89050 0.00001 -0.00002 0.00034 0.00031 -1.89019 D69 2.27788 0.00000 0.00001 0.00020 0.00022 2.27809 D70 0.19963 0.00000 -0.00003 0.00029 0.00027 0.19989 D71 1.89050 -0.00001 0.00002 -0.00034 -0.00031 1.89019 D72 -0.19963 0.00000 0.00003 -0.00029 -0.00027 -0.19989 D73 -2.27788 0.00000 -0.00001 -0.00020 -0.00022 -2.27809 D74 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D75 2.14031 0.00001 0.00001 0.00009 0.00010 2.14041 D76 -2.12165 0.00000 -0.00006 -0.00001 -0.00007 -2.12172 D77 -2.14031 -0.00001 -0.00001 -0.00009 -0.00010 -2.14041 D78 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D79 2.02123 -0.00001 -0.00007 -0.00011 -0.00018 2.02105 D80 2.12165 0.00000 0.00006 0.00001 0.00007 2.12172 D81 -2.02123 0.00001 0.00007 0.00011 0.00018 -2.02105 D82 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000109 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.001393 0.001800 YES RMS Displacement 0.000218 0.001200 YES Predicted change in Energy=-2.350944D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3395 -DE/DX = 0.0 ! ! R2 R(1,4) 1.5147 -DE/DX = -0.0001 ! ! R3 R(1,5) 1.0869 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5147 -DE/DX = -0.0001 ! ! R5 R(2,6) 1.0869 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0941 -DE/DX = 0.0 ! ! R7 R(3,12) 1.5541 -DE/DX = 0.0 ! ! R8 R(3,22) 1.5511 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0941 -DE/DX = 0.0 ! ! R10 R(4,9) 1.5541 -DE/DX = 0.0 ! ! R11 R(4,20) 1.5511 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0945 -DE/DX = 0.0 ! ! R13 R(9,11) 1.0949 -DE/DX = 0.0 ! ! R14 R(9,12) 1.5546 -DE/DX = 0.0 ! ! R15 R(12,13) 1.0949 -DE/DX = 0.0 ! ! R16 R(12,14) 1.0945 -DE/DX = 0.0 ! ! R17 R(15,16) 1.097 -DE/DX = -0.0001 ! ! R18 R(15,17) 1.1027 -DE/DX = -0.0001 ! ! R19 R(15,18) 1.4124 -DE/DX = 0.0001 ! ! R20 R(15,19) 1.4124 -DE/DX = 0.0001 ! ! R21 R(18,20) 1.4281 -DE/DX = 0.0 ! ! R22 R(19,22) 1.4281 -DE/DX = 0.0 ! ! R23 R(20,21) 1.0944 -DE/DX = 0.0 ! ! R24 R(20,22) 1.5546 -DE/DX = 0.0001 ! ! R25 R(22,23) 1.0944 -DE/DX = 0.0 ! ! A1 A(2,1,4) 114.4097 -DE/DX = 0.0 ! ! A2 A(2,1,5) 123.8866 -DE/DX = 0.0 ! ! A3 A(4,1,5) 121.6976 -DE/DX = 0.0 ! ! A4 A(1,2,3) 114.4097 -DE/DX = 0.0 ! ! A5 A(1,2,6) 123.8866 -DE/DX = 0.0 ! ! A6 A(3,2,6) 121.6976 -DE/DX = 0.0 ! ! A7 A(2,3,7) 112.7394 -DE/DX = 0.0 ! ! A8 A(2,3,12) 108.0651 -DE/DX = 0.0 ! ! A9 A(2,3,22) 106.3535 -DE/DX = 0.0 ! ! A10 A(7,3,12) 110.7443 -DE/DX = 0.0 ! ! A11 A(7,3,22) 109.9316 -DE/DX = 0.0 ! ! A12 A(12,3,22) 108.842 -DE/DX = 0.0 ! ! A13 A(1,4,8) 112.7394 -DE/DX = 0.0 ! ! A14 A(1,4,9) 108.0651 -DE/DX = 0.0 ! ! A15 A(1,4,20) 106.3535 -DE/DX = 0.0 ! ! A16 A(8,4,9) 110.7443 -DE/DX = 0.0 ! ! A17 A(8,4,20) 109.9316 -DE/DX = 0.0 ! ! A18 A(9,4,20) 108.842 -DE/DX = 0.0 ! ! A19 A(4,9,10) 108.9788 -DE/DX = 0.0 ! ! A20 A(4,9,11) 109.0097 -DE/DX = 0.0 ! ! A21 A(4,9,12) 109.4864 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.9577 -DE/DX = 0.0 ! ! A23 A(10,9,12) 110.9353 -DE/DX = 0.0 ! ! A24 A(11,9,12) 111.4024 -DE/DX = 0.0 ! ! A25 A(3,12,9) 109.4864 -DE/DX = 0.0 ! ! A26 A(3,12,13) 109.0097 -DE/DX = 0.0 ! ! A27 A(3,12,14) 108.9788 -DE/DX = 0.0 ! ! A28 A(9,12,13) 111.4024 -DE/DX = 0.0 ! ! A29 A(9,12,14) 110.9353 -DE/DX = 0.0 ! ! A30 A(13,12,14) 106.9577 -DE/DX = 0.0 ! ! A31 A(16,15,17) 109.362 -DE/DX = 0.0001 ! ! A32 A(16,15,18) 109.067 -DE/DX = 0.0 ! ! A33 A(16,15,19) 109.067 -DE/DX = 0.0 ! ! A34 A(17,15,18) 110.4958 -DE/DX = 0.0 ! ! A35 A(17,15,19) 110.4958 -DE/DX = 0.0 ! ! A36 A(18,15,19) 108.3198 -DE/DX = 0.0 ! ! A37 A(15,18,20) 109.1088 -DE/DX = 0.0 ! ! A38 A(15,19,22) 109.1088 -DE/DX = 0.0 ! ! A39 A(4,20,18) 113.8949 -DE/DX = 0.0 ! ! A40 A(4,20,21) 109.4537 -DE/DX = 0.0 ! ! A41 A(4,20,22) 109.5241 -DE/DX = 0.0 ! ! A42 A(18,20,21) 107.1154 -DE/DX = 0.0 ! ! A43 A(18,20,22) 104.9168 -DE/DX = 0.0 ! ! A44 A(21,20,22) 111.9022 -DE/DX = 0.0 ! ! A45 A(3,22,19) 113.8949 -DE/DX = 0.0 ! ! A46 A(3,22,20) 109.5241 -DE/DX = 0.0 ! ! A47 A(3,22,23) 109.4537 -DE/DX = 0.0 ! ! A48 A(19,22,20) 104.9169 -DE/DX = 0.0 ! ! A49 A(19,22,23) 107.1154 -DE/DX = 0.0 ! ! A50 A(20,22,23) 111.9022 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(4,1,2,6) -179.1129 -DE/DX = 0.0 ! ! D3 D(5,1,2,3) 179.1129 -DE/DX = 0.0 ! ! D4 D(5,1,2,6) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,4,8) -179.5028 -DE/DX = 0.0 ! ! D6 D(2,1,4,9) 57.768 -DE/DX = 0.0 ! ! D7 D(2,1,4,20) -58.959 -DE/DX = 0.0 ! ! D8 D(5,1,4,8) 1.3627 -DE/DX = 0.0 ! ! D9 D(5,1,4,9) -121.3665 -DE/DX = 0.0 ! ! D10 D(5,1,4,20) 121.9065 -DE/DX = 0.0 ! ! D11 D(1,2,3,7) 179.5028 -DE/DX = 0.0 ! ! D12 D(1,2,3,12) -57.768 -DE/DX = 0.0 ! ! D13 D(1,2,3,22) 58.959 -DE/DX = 0.0 ! ! D14 D(6,2,3,7) -1.3627 -DE/DX = 0.0 ! ! D15 D(6,2,3,12) 121.3665 -DE/DX = 0.0 ! ! D16 D(6,2,3,22) -121.9065 -DE/DX = 0.0 ! ! D17 D(2,3,12,9) 54.7941 -DE/DX = 0.0 ! ! D18 D(2,3,12,13) 176.8891 -DE/DX = 0.0 ! ! D19 D(2,3,12,14) -66.7064 -DE/DX = 0.0 ! ! D20 D(7,3,12,9) 178.7331 -DE/DX = 0.0 ! ! D21 D(7,3,12,13) -59.172 -DE/DX = 0.0 ! ! D22 D(7,3,12,14) 57.2326 -DE/DX = 0.0 ! ! D23 D(22,3,12,9) -60.3083 -DE/DX = 0.0 ! ! D24 D(22,3,12,13) 61.7866 -DE/DX = 0.0 ! ! D25 D(22,3,12,14) 178.1912 -DE/DX = 0.0 ! ! D26 D(2,3,22,19) -172.9922 -DE/DX = 0.0 ! ! D27 D(2,3,22,20) -55.8745 -DE/DX = 0.0 ! ! D28 D(2,3,22,23) 67.1494 -DE/DX = 0.0 ! ! D29 D(7,3,22,19) 64.6699 -DE/DX = 0.0 ! ! D30 D(7,3,22,20) -178.2123 -DE/DX = 0.0 ! ! D31 D(7,3,22,23) -55.1885 -DE/DX = 0.0 ! ! D32 D(12,3,22,19) -56.786 -DE/DX = 0.0 ! ! D33 D(12,3,22,20) 60.3318 -DE/DX = 0.0 ! ! D34 D(12,3,22,23) -176.6444 -DE/DX = 0.0 ! ! D35 D(1,4,9,10) 66.7064 -DE/DX = 0.0 ! ! D36 D(1,4,9,11) -176.8891 -DE/DX = 0.0 ! ! D37 D(1,4,9,12) -54.7941 -DE/DX = 0.0 ! ! D38 D(8,4,9,10) -57.2326 -DE/DX = 0.0 ! ! D39 D(8,4,9,11) 59.172 -DE/DX = 0.0 ! ! D40 D(8,4,9,12) -178.7331 -DE/DX = 0.0 ! ! D41 D(20,4,9,10) -178.1912 -DE/DX = 0.0 ! ! D42 D(20,4,9,11) -61.7867 -DE/DX = 0.0 ! ! D43 D(20,4,9,12) 60.3083 -DE/DX = 0.0 ! ! D44 D(1,4,20,18) 172.9922 -DE/DX = 0.0 ! ! D45 D(1,4,20,21) -67.1494 -DE/DX = 0.0 ! ! D46 D(1,4,20,22) 55.8745 -DE/DX = 0.0 ! ! D47 D(8,4,20,18) -64.6699 -DE/DX = 0.0 ! ! D48 D(8,4,20,21) 55.1885 -DE/DX = 0.0 ! ! D49 D(8,4,20,22) 178.2123 -DE/DX = 0.0 ! ! D50 D(9,4,20,18) 56.786 -DE/DX = 0.0 ! ! D51 D(9,4,20,21) 176.6444 -DE/DX = 0.0 ! ! D52 D(9,4,20,22) -60.3318 -DE/DX = 0.0 ! ! D53 D(4,9,12,3) 0.0 -DE/DX = 0.0 ! ! D54 D(4,9,12,13) -120.6505 -DE/DX = 0.0 ! ! D55 D(4,9,12,14) 120.3137 -DE/DX = 0.0 ! ! D56 D(10,9,12,3) -120.3137 -DE/DX = 0.0 ! ! D57 D(10,9,12,13) 119.0358 -DE/DX = 0.0 ! ! D58 D(10,9,12,14) 0.0 -DE/DX = 0.0 ! ! D59 D(11,9,12,3) 120.6506 -DE/DX = 0.0 ! ! D60 D(11,9,12,13) 0.0 -DE/DX = 0.0 ! ! D61 D(11,9,12,14) -119.0358 -DE/DX = 0.0 ! ! D62 D(16,15,18,20) -137.6923 -DE/DX = 0.0 ! ! D63 D(17,15,18,20) 102.0636 -DE/DX = 0.0 ! ! D64 D(19,15,18,20) -19.1028 -DE/DX = 0.0 ! ! D65 D(16,15,19,22) 137.6923 -DE/DX = 0.0 ! ! D66 D(17,15,19,22) -102.0636 -DE/DX = 0.0 ! ! D67 D(18,15,19,22) 19.1028 -DE/DX = 0.0 ! ! D68 D(15,18,20,4) -108.3179 -DE/DX = 0.0 ! ! D69 D(15,18,20,21) 130.5127 -DE/DX = 0.0 ! ! D70 D(15,18,20,22) 11.4378 -DE/DX = 0.0 ! ! D71 D(15,19,22,3) 108.3179 -DE/DX = 0.0 ! ! D72 D(15,19,22,20) -11.4378 -DE/DX = 0.0 ! ! D73 D(15,19,22,23) -130.5127 -DE/DX = 0.0 ! ! D74 D(4,20,22,3) 0.0 -DE/DX = 0.0 ! ! D75 D(4,20,22,19) 122.6306 -DE/DX = 0.0 ! ! D76 D(4,20,22,23) -121.5615 -DE/DX = 0.0 ! ! D77 D(18,20,22,3) -122.6306 -DE/DX = 0.0 ! ! D78 D(18,20,22,19) 0.0 -DE/DX = 0.0 ! ! D79 D(18,20,22,23) 115.8079 -DE/DX = 0.0 ! ! D80 D(21,20,22,3) 121.5615 -DE/DX = 0.0 ! ! D81 D(21,20,22,19) -115.8079 -DE/DX = 0.0 ! ! D82 D(21,20,22,23) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.013869 -0.669760 -0.665583 2 6 0 -2.013869 0.669762 -0.665582 3 6 0 -0.791914 1.295713 -0.025863 4 6 0 -0.791914 -1.295713 -0.025865 5 1 0 -2.819603 -1.275752 -1.071635 6 1 0 -2.819603 1.275754 -1.071633 7 1 0 -0.816092 2.389286 -0.048404 8 1 0 -0.816092 -2.389286 -0.048407 9 6 0 -0.694284 -0.777306 1.435927 10 1 0 -1.540437 -1.168394 2.009563 11 1 0 0.215351 -1.176841 1.896006 12 6 0 -0.694284 0.777304 1.435928 13 1 0 0.215351 1.176839 1.896008 14 1 0 -1.540437 1.168392 2.009564 15 6 0 2.296237 0.000000 0.306630 16 1 0 3.364465 0.000000 0.057105 17 1 0 2.176871 -0.000001 1.402898 18 8 0 1.690843 -1.144931 -0.256731 19 8 0 1.690843 1.144931 -0.256730 20 6 0 0.432895 -0.777313 -0.824093 21 1 0 0.405758 -1.185537 -1.839110 22 6 0 0.432895 0.777314 -0.824092 23 1 0 0.405758 1.185539 -1.839109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339522 0.000000 3 C 2.401146 1.514672 0.000000 4 C 1.514672 2.401146 2.591426 0.000000 5 H 1.086881 2.144554 3.437673 2.281569 0.000000 6 H 2.144554 1.086881 2.281569 3.437673 2.551506 7 H 3.342655 2.184569 1.094072 3.685147 4.300414 8 H 2.184569 3.342655 3.685147 1.094072 2.510181 9 C 2.483791 2.872569 2.538458 1.554063 3.324650 10 H 2.762097 3.280146 3.282540 2.172432 3.337899 11 H 3.433408 3.865372 3.289634 2.173086 4.245895 12 C 2.872569 2.483791 1.554063 2.538458 3.875551 13 H 3.865372 3.433408 2.173086 3.289634 4.902352 14 H 3.280146 2.762097 2.172432 3.282540 4.135685 15 C 4.468869 4.468869 3.365427 3.365427 5.449677 16 H 5.467846 5.467845 4.354451 4.354451 6.414382 17 H 4.721175 4.721175 3.540327 3.540327 5.719756 18 O 3.757371 4.145498 3.489144 2.498022 4.585336 19 O 4.145498 3.757371 2.498022 3.489144 5.183425 20 C 2.454251 2.847069 2.536684 1.551149 3.299767 21 H 2.738208 3.267092 3.298315 2.175871 3.316641 22 C 2.847069 2.454251 1.551149 2.536684 3.854232 23 H 3.267092 2.738208 2.175871 3.298315 4.129155 6 7 8 9 10 6 H 0.000000 7 H 2.510181 0.000000 8 H 4.300414 4.778572 0.000000 9 C 3.875551 3.499340 2.194667 0.000000 10 H 4.135685 4.173367 2.500098 1.094524 0.000000 11 H 4.902352 4.190688 2.512895 1.094869 1.759477 12 C 3.324650 2.194667 3.499340 1.554610 2.197902 13 H 4.245895 2.512895 4.190688 2.204040 2.931861 14 H 3.337899 2.500098 4.173367 2.197902 2.336786 15 C 5.449677 3.939712 3.939712 3.289792 4.357200 16 H 6.414382 4.816314 4.816314 4.356467 5.406968 17 H 5.719756 4.095460 4.095461 2.974698 3.943548 18 O 5.183425 4.338065 2.806517 2.947723 3.946873 19 O 4.585336 2.806517 4.338065 3.499845 4.574793 20 C 3.854232 3.491276 2.181769 2.525514 3.475139 21 H 4.129156 4.180778 2.479626 3.478881 4.312801 22 C 3.299767 2.181769 3.491276 2.965647 3.963511 23 H 3.316641 2.479626 4.180778 3.973501 4.913344 11 12 13 14 15 11 H 0.000000 12 C 2.204040 0.000000 13 H 2.353680 1.094869 0.000000 14 H 2.931861 1.094524 1.759477 0.000000 15 C 2.870742 3.289792 2.870742 4.357200 0.000000 16 H 3.831897 4.356467 3.831897 5.406968 1.096984 17 H 2.340015 2.974698 2.340015 3.943548 1.102747 18 O 2.610052 3.499845 3.493132 4.574792 1.412354 19 O 3.493133 2.947723 2.610052 3.946873 1.412354 20 C 2.757877 2.965647 3.356334 3.963511 2.314043 21 H 3.739977 3.973501 4.423593 4.913344 3.095741 22 C 3.356334 2.525514 2.757877 3.475139 2.314043 23 H 4.423593 3.478881 3.739977 4.312801 3.095741 16 17 18 19 20 16 H 0.000000 17 H 1.794865 0.000000 18 O 2.051919 2.073996 0.000000 19 O 2.051919 2.073996 2.289862 0.000000 20 C 3.158295 2.933454 1.428102 2.366295 0.000000 21 H 3.708784 3.879814 2.038876 3.096199 1.094369 22 C 3.158295 2.933454 2.366295 1.428102 1.554627 23 H 3.708784 3.879814 3.096199 2.038876 2.209928 21 22 23 21 H 0.000000 22 C 2.209928 0.000000 23 H 2.371076 1.094369 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 -2.018645 -0.669761 -0.669541 2 6 0 -2.018645 0.669761 -0.669541 3 6 0 -0.797444 1.295713 -0.028383 4 6 0 -0.797444 -1.295713 -0.028383 5 1 0 -2.823900 -1.275753 -1.076541 6 1 0 -2.823900 1.275753 -1.076540 7 1 0 -0.821595 2.389286 -0.050953 8 1 0 -0.821595 -2.389286 -0.050954 9 6 0 -0.701535 -0.777305 1.433522 10 1 0 -1.548363 -1.168393 2.006161 11 1 0 0.207558 -1.176840 1.894672 12 6 0 -0.701535 0.777305 1.433522 13 1 0 0.207558 1.176840 1.894672 14 1 0 -1.548363 1.168393 2.006161 15 6 0 2.290314 0.000000 0.307747 16 1 0 3.358835 0.000000 0.059479 17 1 0 2.169657 0.000000 1.403873 18 8 0 1.685583 -1.144931 -0.256327 19 8 0 1.685583 1.144931 -0.256327 20 6 0 0.428304 -0.777313 -0.825169 21 1 0 0.402362 -1.185538 -1.840217 22 6 0 0.428304 0.777313 -0.825169 23 1 0 0.402362 1.185538 -1.840217 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0115122 1.1809838 1.0821708 ********************************************************************** 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 -- -19.15183 -19.15183 -10.27628 -10.23798 -10.23780 Alpha occ. eigenvalues -- -10.19216 -10.19213 -10.18532 -10.18448 -10.18257 Alpha occ. eigenvalues -- -10.18239 -1.08218 -0.99186 -0.86267 -0.75237 Alpha occ. eigenvalues -- -0.74956 -0.74118 -0.64157 -0.61847 -0.59224 Alpha occ. eigenvalues -- -0.58780 -0.52794 -0.50955 -0.49770 -0.48526 Alpha occ. eigenvalues -- -0.44835 -0.43796 -0.43331 -0.40530 -0.40504 Alpha occ. eigenvalues -- -0.39495 -0.38605 -0.37601 -0.35192 -0.33597 Alpha occ. eigenvalues -- -0.32368 -0.30711 -0.29996 -0.26220 -0.26126 Alpha occ. eigenvalues -- -0.23773 Alpha virt. eigenvalues -- 0.01200 0.08131 0.10153 0.10908 0.13088 Alpha virt. eigenvalues -- 0.13592 0.14062 0.14499 0.15470 0.17191 Alpha virt. eigenvalues -- 0.17328 0.17610 0.20204 0.20530 0.21067 Alpha virt. eigenvalues -- 0.22024 0.22365 0.22763 0.23991 0.24674 Alpha virt. eigenvalues -- 0.25522 0.28059 0.31710 0.34531 0.39842 Alpha virt. eigenvalues -- 0.42239 0.48767 0.50029 0.51624 0.53863 Alpha virt. eigenvalues -- 0.55204 0.55505 0.56420 0.59579 0.59598 Alpha virt. eigenvalues -- 0.61127 0.62251 0.63524 0.64067 0.66716 Alpha virt. eigenvalues -- 0.67521 0.67865 0.71088 0.71142 0.76824 Alpha virt. eigenvalues -- 0.78468 0.80789 0.81095 0.82503 0.83158 Alpha virt. eigenvalues -- 0.84535 0.84827 0.85255 0.86461 0.86754 Alpha virt. eigenvalues -- 0.88028 0.89900 0.91603 0.92073 0.93371 Alpha virt. eigenvalues -- 0.94089 0.94859 0.96365 1.02682 1.03206 Alpha virt. eigenvalues -- 1.08793 1.10655 1.11224 1.16005 1.17479 Alpha virt. eigenvalues -- 1.19825 1.21352 1.25604 1.30469 1.33021 Alpha virt. eigenvalues -- 1.37305 1.39221 1.48524 1.48891 1.53244 Alpha virt. eigenvalues -- 1.58331 1.60899 1.62664 1.63874 1.67144 Alpha virt. eigenvalues -- 1.69920 1.71229 1.74328 1.76614 1.77146 Alpha virt. eigenvalues -- 1.78118 1.83546 1.83724 1.87127 1.90599 Alpha virt. eigenvalues -- 1.92547 1.93274 1.99707 2.01135 2.01480 Alpha virt. eigenvalues -- 2.02178 2.05148 2.05680 2.07263 2.09643 Alpha virt. eigenvalues -- 2.12497 2.12960 2.18738 2.21056 2.21616 Alpha virt. eigenvalues -- 2.24408 2.26305 2.31062 2.36655 2.37321 Alpha virt. eigenvalues -- 2.39123 2.41233 2.44115 2.46303 2.46838 Alpha virt. eigenvalues -- 2.48834 2.54456 2.57287 2.62386 2.66999 Alpha virt. eigenvalues -- 2.67646 2.69547 2.70665 2.72697 2.77713 Alpha virt. eigenvalues -- 2.82175 2.82568 2.86896 2.89867 2.92677 Alpha virt. eigenvalues -- 2.99072 3.15596 4.01867 4.17456 4.21395 Alpha virt. eigenvalues -- 4.26807 4.27413 4.41455 4.42803 4.56006 Alpha virt. eigenvalues -- 4.56467 4.71280 5.03156 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.15183 -19.15183 -10.27628 -10.23798 -10.23780 1 1 C 1S -0.00002 0.00002 -0.00003 -0.00009 0.00008 2 2S -0.00011 0.00009 -0.00009 -0.00022 0.00022 3 2PX -0.00003 0.00002 -0.00002 -0.00007 0.00009 4 2PY 0.00001 0.00001 -0.00005 -0.00002 -0.00004 5 2PZ -0.00001 0.00000 0.00002 -0.00002 0.00011 6 3S 0.00101 -0.00046 0.00015 0.00059 0.00006 7 3PX 0.00059 -0.00025 0.00033 0.00023 -0.00018 8 3PY 0.00029 0.00006 0.00029 -0.00011 0.00053 9 3PZ 0.00019 -0.00004 0.00014 0.00008 -0.00009 10 4XX 0.00000 0.00000 0.00000 0.00001 -0.00001 11 4YY -0.00003 0.00003 -0.00002 -0.00005 0.00014 12 4ZZ -0.00005 0.00006 -0.00003 -0.00011 0.00012 13 4XY 0.00000 0.00001 0.00000 -0.00001 -0.00004 14 4XZ 0.00001 0.00000 0.00002 -0.00004 0.00006 15 4YZ -0.00001 0.00000 0.00000 -0.00006 0.00003 16 2 C 1S 0.00002 0.00002 -0.00003 -0.00009 -0.00008 17 2S 0.00011 0.00009 -0.00009 -0.00022 -0.00022 18 2PX 0.00003 0.00002 -0.00002 -0.00007 -0.00009 19 2PY 0.00001 -0.00001 0.00005 0.00002 -0.00004 20 2PZ 0.00001 0.00000 0.00002 -0.00002 -0.00011 21 3S -0.00101 -0.00046 0.00015 0.00059 -0.00006 22 3PX -0.00059 -0.00025 0.00033 0.00023 0.00018 23 3PY 0.00029 -0.00006 -0.00029 0.00011 0.00053 24 3PZ -0.00019 -0.00004 0.00014 0.00008 0.00009 25 4XX 0.00000 0.00000 0.00000 0.00001 0.00001 26 4YY 0.00003 0.00003 -0.00002 -0.00005 -0.00014 27 4ZZ 0.00005 0.00006 -0.00003 -0.00011 -0.00012 28 4XY 0.00000 -0.00001 0.00000 0.00001 -0.00004 29 4XZ -0.00001 0.00000 0.00002 -0.00004 -0.00006 30 4YZ -0.00001 0.00000 0.00000 0.00006 0.00003 31 3 C 1S 0.00000 0.00001 0.00005 0.00134 0.00129 32 2S 0.00001 0.00004 0.00020 -0.00023 -0.00056 33 2PX 0.00003 0.00005 0.00000 -0.00008 0.00023 34 2PY -0.00001 0.00000 -0.00004 0.00006 0.00005 35 2PZ 0.00001 0.00001 0.00003 -0.00001 -0.00025 36 3S 0.00048 0.00012 -0.00126 0.00329 0.00682 37 3PX -0.00015 -0.00026 -0.00031 0.00184 0.00257 38 3PY -0.00019 -0.00002 0.00080 -0.00067 -0.00225 39 3PZ 0.00003 -0.00026 -0.00064 -0.00045 -0.00021 40 4XX 0.00002 0.00000 0.00002 -0.00023 -0.00014 41 4YY 0.00002 0.00002 0.00003 -0.00012 -0.00023 42 4ZZ 0.00001 0.00002 0.00004 -0.00023 -0.00025 43 4XY 0.00002 0.00003 0.00003 -0.00002 -0.00006 44 4XZ 0.00002 0.00000 -0.00004 0.00006 0.00006 45 4YZ -0.00001 0.00000 0.00002 -0.00003 -0.00001 46 4 C 1S 0.00000 0.00001 0.00005 0.00134 -0.00129 47 2S -0.00001 0.00004 0.00020 -0.00023 0.00056 48 2PX -0.00003 0.00005 0.00000 -0.00008 -0.00023 49 2PY -0.00001 0.00000 0.00004 -0.00006 0.00005 50 2PZ -0.00001 0.00001 0.00003 -0.00001 0.00025 51 3S -0.00048 0.00012 -0.00126 0.00329 -0.00682 52 3PX 0.00015 -0.00026 -0.00031 0.00184 -0.00257 53 3PY -0.00019 0.00002 -0.00080 0.00067 -0.00225 54 3PZ -0.00003 -0.00026 -0.00064 -0.00045 0.00021 55 4XX -0.00002 0.00000 0.00002 -0.00023 0.00014 56 4YY -0.00002 0.00002 0.00003 -0.00012 0.00023 57 4ZZ -0.00001 0.00002 0.00004 -0.00023 0.00025 58 4XY 0.00002 -0.00003 -0.00003 0.00002 -0.00006 59 4XZ -0.00002 0.00000 -0.00004 0.00006 -0.00006 60 4YZ -0.00001 0.00000 -0.00002 0.00003 -0.00001 61 5 H 1S 0.00002 0.00001 0.00004 0.00001 0.00001 62 2S 0.00017 -0.00004 0.00018 0.00000 0.00004 63 6 H 1S -0.00002 0.00001 0.00004 0.00001 -0.00001 64 2S -0.00017 -0.00004 0.00018 0.00000 -0.00004 65 7 H 1S 0.00001 0.00001 0.00000 -0.00014 -0.00010 66 2S 0.00004 0.00001 -0.00026 0.00016 0.00019 67 8 H 1S -0.00001 0.00001 0.00000 -0.00014 0.00010 68 2S -0.00004 0.00001 -0.00026 0.00016 -0.00019 69 9 C 1S -0.00001 -0.00001 -0.00005 -0.00010 0.00017 70 2S -0.00001 -0.00007 -0.00012 -0.00020 0.00046 71 2PX -0.00005 0.00001 -0.00010 -0.00012 0.00015 72 2PY 0.00000 -0.00003 -0.00004 -0.00004 -0.00004 73 2PZ 0.00003 -0.00002 0.00000 0.00015 -0.00026 74 3S 0.00012 0.00038 0.00102 0.00002 -0.00081 75 3PX 0.00018 0.00008 0.00031 0.00055 -0.00164 76 3PY 0.00008 -0.00003 -0.00011 0.00016 -0.00106 77 3PZ -0.00022 -0.00005 -0.00051 -0.00019 0.00037 78 4XX -0.00003 -0.00002 -0.00008 -0.00006 0.00011 79 4YY -0.00001 -0.00002 -0.00006 -0.00010 0.00014 80 4ZZ -0.00001 -0.00002 0.00000 -0.00006 0.00016 81 4XY 0.00001 0.00000 -0.00004 0.00002 -0.00008 82 4XZ 0.00003 -0.00002 0.00002 -0.00005 0.00005 83 4YZ 0.00000 0.00000 0.00002 0.00001 0.00008 84 10 H 1S 0.00003 -0.00002 0.00000 0.00003 -0.00009 85 2S 0.00013 -0.00001 0.00017 0.00048 -0.00100 86 11 H 1S -0.00007 0.00002 -0.00009 -0.00002 0.00019 87 2S 0.00009 -0.00017 -0.00016 -0.00039 0.00046 88 12 C 1S 0.00001 -0.00001 -0.00005 -0.00010 -0.00017 89 2S 0.00001 -0.00007 -0.00012 -0.00020 -0.00046 90 2PX 0.00005 0.00001 -0.00010 -0.00012 -0.00015 91 2PY 0.00000 0.00003 0.00004 0.00004 -0.00004 92 2PZ -0.00003 -0.00002 0.00000 0.00015 0.00026 93 3S -0.00012 0.00038 0.00102 0.00002 0.00081 94 3PX -0.00018 0.00008 0.00031 0.00055 0.00164 95 3PY 0.00008 0.00003 0.00011 -0.00016 -0.00106 96 3PZ 0.00022 -0.00005 -0.00051 -0.00019 -0.00037 97 4XX 0.00003 -0.00002 -0.00008 -0.00006 -0.00011 98 4YY 0.00001 -0.00002 -0.00006 -0.00010 -0.00014 99 4ZZ 0.00001 -0.00002 0.00000 -0.00006 -0.00016 100 4XY 0.00001 0.00000 0.00004 -0.00002 -0.00008 101 4XZ -0.00003 -0.00002 0.00002 -0.00005 -0.00005 102 4YZ 0.00000 0.00000 -0.00002 -0.00001 0.00008 103 13 H 1S 0.00007 0.00002 -0.00009 -0.00002 -0.00019 104 2S -0.00009 -0.00017 -0.00016 -0.00039 -0.00046 105 14 H 1S -0.00003 -0.00002 0.00000 0.00003 0.00009 106 2S -0.00013 -0.00001 0.00017 0.00048 0.00100 107 15 C 1S 0.00000 0.00002 0.99305 0.00004 0.00000 108 2S 0.00000 0.00040 0.04869 -0.00066 0.00000 109 2PX 0.00000 -0.00018 -0.00080 0.00003 0.00000 110 2PY 0.00043 0.00000 0.00000 0.00000 -0.00016 111 2PZ 0.00000 -0.00021 -0.00055 -0.00008 0.00000 112 3S 0.00000 -0.00298 -0.01388 0.00267 0.00000 113 3PX 0.00000 0.00054 0.00080 -0.00169 0.00000 114 3PY -0.00121 0.00000 0.00000 0.00000 -0.00002 115 3PZ 0.00000 0.00067 -0.00020 -0.00042 0.00000 116 4XX 0.00000 0.00008 -0.00873 0.00008 0.00000 117 4YY 0.00000 0.00037 -0.00871 -0.00002 0.00000 118 4ZZ 0.00000 0.00008 -0.00878 -0.00010 0.00000 119 4XY -0.00012 0.00000 0.00000 0.00000 0.00001 120 4XZ 0.00000 0.00008 0.00005 0.00021 0.00000 121 4YZ -0.00015 0.00000 0.00000 0.00000 -0.00004 122 16 H 1S 0.00000 0.00017 -0.00018 -0.00001 0.00000 123 2S 0.00000 0.00012 0.00230 0.00035 0.00000 124 17 H 1S 0.00000 0.00013 -0.00003 -0.00017 0.00000 125 2S 0.00000 0.00006 0.00294 -0.00031 0.00000 126 18 O 1S -0.70185 0.70203 -0.00008 -0.00007 0.00019 127 2S -0.01814 0.01822 -0.00003 -0.00010 0.00066 128 2PX 0.00023 -0.00023 -0.00010 0.00009 -0.00006 129 2PY -0.00060 0.00057 -0.00002 0.00001 0.00002 130 2PZ -0.00003 0.00006 -0.00006 0.00005 0.00000 131 3S -0.00950 0.00935 0.00133 0.00109 -0.00555 132 3PX 0.00033 -0.00020 0.00062 -0.00055 0.00151 133 3PY -0.00023 0.00038 -0.00027 -0.00042 -0.00060 134 3PZ 0.00006 -0.00009 0.00032 -0.00027 0.00005 135 4XX 0.00586 -0.00583 -0.00018 -0.00036 0.00054 136 4YY 0.00584 -0.00591 -0.00050 -0.00005 0.00049 137 4ZZ 0.00583 -0.00582 0.00000 -0.00017 0.00042 138 4XY 0.00001 0.00000 -0.00016 0.00008 -0.00010 139 4XZ 0.00001 -0.00004 -0.00017 -0.00022 0.00029 140 4YZ 0.00002 -0.00002 -0.00022 0.00002 -0.00009 141 19 O 1S 0.70202 0.70186 -0.00008 -0.00007 -0.00019 142 2S 0.01814 0.01822 -0.00003 -0.00010 -0.00066 143 2PX -0.00023 -0.00023 -0.00010 0.00009 0.00006 144 2PY -0.00060 -0.00057 0.00002 -0.00001 0.00002 145 2PZ 0.00003 0.00006 -0.00006 0.00005 0.00000 146 3S 0.00950 0.00934 0.00133 0.00109 0.00555 147 3PX -0.00033 -0.00020 0.00062 -0.00055 -0.00151 148 3PY -0.00023 -0.00038 0.00027 0.00042 -0.00060 149 3PZ -0.00006 -0.00009 0.00032 -0.00027 -0.00005 150 4XX -0.00586 -0.00583 -0.00018 -0.00036 -0.00054 151 4YY -0.00584 -0.00591 -0.00050 -0.00005 -0.00049 152 4ZZ -0.00584 -0.00582 0.00000 -0.00017 -0.00042 153 4XY 0.00001 0.00000 0.00016 -0.00008 -0.00010 154 4XZ -0.00001 -0.00004 -0.00017 -0.00022 -0.00029 155 4YZ 0.00002 0.00002 0.00022 -0.00002 -0.00009 156 20 C 1S -0.00001 0.00000 -0.00016 0.70222 -0.70258 157 2S -0.00011 0.00018 -0.00039 0.03511 -0.03656 158 2PX -0.00025 0.00020 0.00001 0.00041 -0.00030 159 2PY 0.00009 -0.00009 -0.00015 0.00009 0.00004 160 2PZ -0.00011 0.00008 -0.00001 0.00042 -0.00051 161 3S 0.00168 -0.00125 0.00126 -0.01053 0.02626 162 3PX 0.00128 -0.00067 0.00074 0.00038 -0.00034 163 3PY -0.00024 0.00038 0.00050 0.00064 0.00514 164 3PZ 0.00052 -0.00015 0.00090 -0.00151 0.00480 165 4XX -0.00018 0.00012 0.00011 -0.00614 0.00587 166 4YY -0.00010 0.00001 -0.00007 -0.00643 0.00582 167 4ZZ -0.00004 0.00002 -0.00005 -0.00608 0.00569 168 4XY 0.00006 -0.00007 0.00003 -0.00006 -0.00001 169 4XZ -0.00006 0.00005 0.00014 0.00009 -0.00006 170 4YZ 0.00002 -0.00004 0.00001 0.00011 0.00003 171 21 H 1S -0.00007 0.00008 0.00005 -0.00019 -0.00015 172 2S 0.00002 0.00009 0.00025 0.00147 -0.00095 173 22 C 1S 0.00001 0.00000 -0.00016 0.70221 0.70258 174 2S 0.00011 0.00018 -0.00039 0.03511 0.03656 175 2PX 0.00025 0.00020 0.00001 0.00041 0.00030 176 2PY 0.00009 0.00009 0.00015 -0.00009 0.00004 177 2PZ 0.00011 0.00008 -0.00001 0.00042 0.00051 178 3S -0.00168 -0.00125 0.00126 -0.01053 -0.02626 179 3PX -0.00128 -0.00067 0.00074 0.00038 0.00034 180 3PY -0.00024 -0.00038 -0.00050 -0.00064 0.00514 181 3PZ -0.00052 -0.00015 0.00090 -0.00151 -0.00480 182 4XX 0.00018 0.00012 0.00011 -0.00614 -0.00587 183 4YY 0.00010 0.00001 -0.00007 -0.00643 -0.00582 184 4ZZ 0.00004 0.00002 -0.00005 -0.00608 -0.00569 185 4XY 0.00006 0.00007 -0.00003 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0.00009 0.00006 0.00000 0.00003 16 2 C 1S -0.01138 0.01267 0.70177 -0.70219 0.00162 17 2S -0.00022 0.00043 0.03482 -0.03587 -0.00022 18 2PX -0.00015 -0.00003 0.00027 -0.00036 -0.00008 19 2PY 0.00008 0.00001 0.00014 0.00026 0.00009 20 2PZ -0.00011 -0.00001 0.00012 -0.00017 -0.00008 21 3S -0.01248 0.00279 -0.00690 0.01865 0.00059 22 3PX -0.00641 0.00131 -0.00103 0.00329 0.00055 23 3PY 0.00241 0.00035 -0.00031 -0.00516 -0.00031 24 3PZ -0.00323 0.00066 -0.00048 0.00161 0.00035 25 4XX 0.00016 -0.00024 -0.00664 0.00634 -0.00014 26 4YY 0.00016 -0.00015 -0.00657 0.00611 -0.00010 27 4ZZ 0.00018 -0.00024 -0.00669 0.00643 -0.00006 28 4XY 0.00012 -0.00016 -0.00011 0.00000 0.00006 29 4XZ -0.00003 -0.00001 0.00005 -0.00008 0.00007 30 4YZ 0.00006 -0.00009 -0.00006 0.00000 -0.00003 31 3 C 1S -0.70261 0.70210 -0.01275 0.01150 -0.00702 32 2S -0.03817 0.03555 -0.00056 0.00047 -0.00043 33 2PX -0.00002 -0.00002 0.00007 0.00012 -0.00001 34 2PY 0.00085 -0.00023 0.00000 -0.00001 -0.00001 35 2PZ -0.00013 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0.00000 0.05442 163 3PY 0.00000 0.00000 0.08234 164 3PZ 0.00000 0.00000 0.00000 0.06707 165 4XX -0.00727 0.00000 0.00000 0.00000 0.00336 166 4YY -0.00229 0.00000 0.00000 0.00000 -0.00031 167 4ZZ 0.00188 0.00000 0.00000 0.00000 -0.00046 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 H 1S 0.04160 0.00016 0.00688 0.04363 -0.00151 172 2S 0.02400 0.00009 0.00670 0.03916 -0.00414 173 22 C 1S 0.00065 0.00000 -0.00047 0.00000 0.00000 174 2S 0.00393 0.00000 0.01326 0.00000 -0.00031 175 2PX 0.00000 0.00264 0.00000 0.00000 0.00000 176 2PY 0.02972 0.00000 0.03162 0.00000 -0.00104 177 2PZ 0.00000 0.00000 0.00000 0.00312 0.00000 178 3S -0.01844 0.00000 0.00659 0.00000 -0.00121 179 3PX 0.00000 0.00247 0.00000 0.00000 0.00000 180 3PY 0.00659 0.00000 0.00971 0.00000 -0.00223 181 3PZ 0.00000 0.00000 0.00000 0.00520 0.00000 182 4XX -0.00121 0.00000 -0.00223 0.00000 0.00001 183 4YY 0.00448 0.00000 0.00300 0.00000 -0.00003 184 4ZZ -0.00157 0.00000 -0.00148 0.00000 0.00000 185 4XY 0.00000 0.00037 0.00000 0.00000 0.00000 186 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4YZ 0.00000 0.00000 0.00000 0.00054 0.00000 188 23 H 1S -0.00323 0.00000 -0.00290 -0.00031 0.00000 189 2S -0.01203 0.00004 -0.00790 -0.00144 0.00025 166 167 168 169 170 166 4YY 0.00183 167 4ZZ -0.00012 0.00221 168 4XY 0.00000 0.00000 0.00129 169 4XZ 0.00000 0.00000 0.00000 0.00187 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00104 171 21 H 1S -0.00092 0.00637 0.00001 0.00001 0.00214 172 2S -0.00151 0.00674 0.00000 0.00001 0.00042 173 22 C 1S -0.00012 0.00000 0.00000 0.00000 0.00000 174 2S 0.00294 -0.00027 0.00000 0.00000 0.00000 175 2PX 0.00000 0.00000 0.00074 0.00000 0.00000 176 2PY 0.00392 -0.00070 0.00000 0.00000 0.00000 177 2PZ 0.00000 0.00000 0.00000 0.00000 0.00112 178 3S 0.00448 -0.00157 0.00000 0.00000 0.00000 179 3PX 0.00000 0.00000 0.00037 0.00000 0.00000 180 3PY 0.00300 -0.00148 0.00000 0.00000 0.00000 181 3PZ 0.00000 0.00000 0.00000 0.00000 0.00054 182 4XX -0.00003 0.00000 0.00000 0.00000 0.00000 183 4YY 0.00002 -0.00003 0.00000 0.00000 0.00000 184 4ZZ -0.00003 0.00002 0.00000 0.00000 0.00000 185 4XY 0.00000 0.00000 -0.00004 0.00000 0.00000 186 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00013 188 23 H 1S 0.00001 0.00000 0.00000 0.00000 0.00006 189 2S -0.00025 0.00008 0.00000 0.00000 0.00028 171 172 173 174 175 171 21 H 1S 0.22184 172 2S 0.11517 0.16283 173 22 C 1S 0.00000 0.00014 2.05238 174 2S -0.00012 -0.00213 -0.01288 0.32845 175 2PX 0.00000 0.00001 0.00000 0.00000 0.33721 176 2PY -0.00035 -0.00507 0.00000 0.00000 0.00000 177 2PZ -0.00011 -0.00152 0.00000 0.00000 0.00000 178 3S -0.00323 -0.01203 -0.03565 0.23200 0.00000 179 3PX 0.00000 0.00004 0.00000 0.00000 0.05926 180 3PY -0.00290 -0.00790 0.00000 0.00000 0.00000 181 3PZ -0.00031 -0.00144 0.00000 0.00000 0.00000 182 4XX 0.00000 0.00025 -0.00108 -0.00526 0.00000 183 4YY 0.00001 -0.00025 -0.00115 -0.00445 0.00000 184 4ZZ 0.00000 0.00008 -0.00131 -0.00082 0.00000 185 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4YZ 0.00006 0.00028 0.00000 0.00000 0.00000 188 23 H 1S -0.00002 -0.00109 -0.00188 0.03136 -0.00004 189 2S -0.00109 -0.00382 -0.00117 0.01371 -0.00013 176 177 178 179 180 176 2PY 0.40986 177 2PZ 0.00000 0.41110 178 3S 0.00000 0.00000 0.33641 179 3PX 0.00000 0.00000 0.00000 0.05442 180 3PY 0.09448 0.00000 0.00000 0.00000 0.08234 181 3PZ 0.00000 0.08799 0.00000 0.00000 0.00000 182 4XX 0.00000 0.00000 -0.00727 0.00000 0.00000 183 4YY 0.00000 0.00000 -0.00229 0.00000 0.00000 184 4ZZ 0.00000 0.00000 0.00188 0.00000 0.00000 185 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.01479 0.08603 0.04160 0.00016 0.00688 189 2S 0.00934 0.05350 0.02400 0.00009 0.00670 181 182 183 184 185 181 3PZ 0.06707 182 4XX 0.00000 0.00336 183 4YY 0.00000 -0.00031 0.00183 184 4ZZ 0.00000 -0.00046 -0.00012 0.00221 185 4XY 0.00000 0.00000 0.00000 0.00000 0.00129 186 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.04363 -0.00151 -0.00092 0.00637 0.00001 189 2S 0.03916 -0.00414 -0.00151 0.00674 0.00000 186 187 188 189 186 4XZ 0.00187 187 4YZ 0.00000 0.00104 188 23 H 1S 0.00001 0.00214 0.22184 189 2S 0.00001 0.00042 0.11517 0.16283 Gross orbital populations: 1 1 1 C 1S 1.99207 2 2S 0.70481 3 2PX 0.68837 4 2PY 0.76738 5 2PZ 0.60141 6 3S 0.52879 7 3PX 0.24978 8 3PY 0.19742 9 3PZ 0.37926 10 4XX 0.00056 11 4YY 0.00282 12 4ZZ -0.01856 13 4XY 0.01249 14 4XZ 0.00419 15 4YZ 0.00741 16 2 C 1S 1.99207 17 2S 0.70481 18 2PX 0.68837 19 2PY 0.76738 20 2PZ 0.60141 21 3S 0.52879 22 3PX 0.24978 23 3PY 0.19742 24 3PZ 0.37926 25 4XX 0.00056 26 4YY 0.00282 27 4ZZ -0.01856 28 4XY 0.01249 29 4XZ 0.00419 30 4YZ 0.00741 31 3 C 1S 1.99295 32 2S 0.68124 33 2PX 0.68961 34 2PY 0.72281 35 2PZ 0.68573 36 3S 0.59377 37 3PX 0.22731 38 3PY 0.29307 39 3PZ 0.23823 40 4XX -0.00487 41 4YY 0.01098 42 4ZZ -0.00444 43 4XY 0.00600 44 4XZ 0.01053 45 4YZ 0.00589 46 4 C 1S 1.99295 47 2S 0.68124 48 2PX 0.68961 49 2PY 0.72281 50 2PZ 0.68573 51 3S 0.59377 52 3PX 0.22731 53 3PY 0.29307 54 3PZ 0.23823 55 4XX -0.00487 56 4YY 0.01098 57 4ZZ -0.00444 58 4XY 0.00600 59 4XZ 0.01053 60 4YZ 0.00589 61 5 H 1S 0.53036 62 2S 0.33891 63 6 H 1S 0.53036 64 2S 0.33891 65 7 H 1S 0.53498 66 2S 0.33522 67 8 H 1S 0.53498 68 2S 0.33522 69 9 C 1S 1.99223 70 2S 0.68035 71 2PX 0.72683 72 2PY 0.68418 73 2PZ 0.68604 74 3S 0.59557 75 3PX 0.33935 76 3PY 0.27163 77 3PZ 0.27918 78 4XX 0.00595 79 4YY -0.00232 80 4ZZ -0.00199 81 4XY 0.00707 82 4XZ 0.00963 83 4YZ 0.00715 84 10 H 1S 0.53167 85 2S 0.32674 86 11 H 1S 0.53027 87 2S 0.31902 88 12 C 1S 1.99223 89 2S 0.68035 90 2PX 0.72683 91 2PY 0.68418 92 2PZ 0.68604 93 3S 0.59557 94 3PX 0.33935 95 3PY 0.27163 96 3PZ 0.27918 97 4XX 0.00595 98 4YY -0.00232 99 4ZZ -0.00199 100 4XY 0.00707 101 4XZ 0.00963 102 4YZ 0.00715 103 13 H 1S 0.53027 104 2S 0.31902 105 14 H 1S 0.53167 106 2S 0.32674 107 15 C 1S 1.99196 108 2S 0.70804 109 2PX 0.72340 110 2PY 0.54087 111 2PZ 0.72453 112 3S 0.44539 113 3PX 0.23824 114 3PY 0.10383 115 3PZ 0.23920 116 4XX 0.01351 117 4YY 0.00486 118 4ZZ 0.01365 119 4XY 0.01898 120 4XZ 0.00674 121 4YZ 0.02047 122 16 H 1S 0.54159 123 2S 0.31470 124 17 H 1S 0.54351 125 2S 0.33701 126 18 O 1S 1.99233 127 2S 0.89295 128 2PX 0.89246 129 2PY 0.95956 130 2PZ 1.06569 131 3S 1.01998 132 3PX 0.48929 133 3PY 0.56353 134 3PZ 0.62282 135 4XX 0.00515 136 4YY -0.00267 137 4ZZ -0.00986 138 4XY 0.00757 139 4XZ 0.00338 140 4YZ 0.00547 141 19 O 1S 1.99233 142 2S 0.89295 143 2PX 0.89246 144 2PY 0.95956 145 2PZ 1.06569 146 3S 1.01998 147 3PX 0.48929 148 3PY 0.56353 149 3PZ 0.62282 150 4XX 0.00515 151 4YY -0.00267 152 4ZZ -0.00986 153 4XY 0.00757 154 4XZ 0.00338 155 4YZ 0.00547 156 20 C 1S 1.99264 157 2S 0.69815 158 2PX 0.60438 159 2PY 0.70706 160 2PZ 0.71233 161 3S 0.48228 162 3PX 0.13475 163 3PY 0.23681 164 3PZ 0.25907 165 4XX 0.00560 166 4YY -0.00070 167 4ZZ 0.00763 168 4XY 0.01050 169 4XZ 0.01486 170 4YZ 0.00797 171 21 H 1S 0.53953 172 2S 0.31925 173 22 C 1S 1.99264 174 2S 0.69815 175 2PX 0.60438 176 2PY 0.70706 177 2PZ 0.71233 178 3S 0.48228 179 3PX 0.13475 180 3PY 0.23681 181 3PZ 0.25907 182 4XX 0.00560 183 4YY -0.00070 184 4ZZ 0.00763 185 4XY 0.01050 186 4XZ 0.01486 187 4YZ 0.00797 188 23 H 1S 0.53953 189 2S 0.31925 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.978397 0.654522 -0.051475 0.345816 0.366283 -0.047069 2 C 0.654522 4.978397 0.345816 -0.051475 -0.047069 0.366283 3 C -0.051475 0.345816 5.070548 0.009581 0.005506 -0.041981 4 C 0.345816 -0.051475 0.009581 5.070548 -0.041981 0.005506 5 H 0.366283 -0.047069 0.005506 -0.041981 0.592960 -0.006582 6 H -0.047069 0.366283 -0.041981 0.005506 -0.006582 0.592960 7 H 0.006776 -0.035311 0.370090 -0.000011 -0.000131 -0.005881 8 H -0.035311 0.006776 -0.000011 0.370090 -0.005881 -0.000131 9 C -0.025714 -0.033367 -0.039856 0.345633 0.003483 -0.000176 10 H -0.004798 0.002125 0.001613 -0.030500 0.000493 -0.000003 11 H 0.005132 0.000880 0.001503 -0.033509 -0.000181 0.000019 12 C -0.033367 -0.025714 0.345633 -0.039856 -0.000176 0.003483 13 H 0.000880 0.005132 -0.033509 0.001503 0.000019 -0.000181 14 H 0.002125 -0.004798 -0.030500 0.001613 -0.000003 0.000493 15 C -0.000127 -0.000127 0.001076 0.001076 0.000001 0.000001 16 H 0.000015 0.000015 -0.000426 -0.000426 0.000000 0.000000 17 H -0.000110 -0.000110 0.002675 0.002675 0.000000 0.000000 18 O 0.002474 0.000846 -0.001098 -0.045176 -0.000051 0.000003 19 O 0.000846 0.002474 -0.045176 -0.001098 0.000003 -0.000051 20 C -0.033693 -0.017402 -0.048201 0.347116 0.002220 0.000008 21 H 0.002431 0.001584 0.003266 -0.063394 0.000333 0.000010 22 C -0.017402 -0.033693 0.347116 -0.048201 0.000008 0.002220 23 H 0.001584 0.002431 -0.063394 0.003266 0.000010 0.000333 7 8 9 10 11 12 1 C 0.006776 -0.035311 -0.025714 -0.004798 0.005132 -0.033367 2 C -0.035311 0.006776 -0.033367 0.002125 0.000880 -0.025714 3 C 0.370090 -0.000011 -0.039856 0.001613 0.001503 0.345633 4 C -0.000011 0.370090 0.345633 -0.030500 -0.033509 -0.039856 5 H -0.000131 -0.005881 0.003483 0.000493 -0.000181 -0.000176 6 H -0.005881 -0.000131 -0.000176 -0.000003 0.000019 0.003483 7 H 0.610101 0.000000 0.005162 -0.000145 -0.000134 -0.040577 8 H 0.000000 0.610101 -0.040577 -0.002393 -0.001200 0.005162 9 C 0.005162 -0.040577 5.086298 0.368588 0.362107 0.357692 10 H -0.000145 -0.002393 0.368588 0.591211 -0.035696 -0.030335 11 H -0.000134 -0.001200 0.362107 -0.035696 0.587262 -0.032808 12 C -0.040577 0.005162 0.357692 -0.030335 -0.032808 5.086298 13 H -0.001200 -0.000134 -0.032808 0.004162 -0.009996 0.362107 14 H -0.002393 -0.000145 -0.030335 -0.010652 0.004162 0.368588 15 C -0.000360 -0.000360 0.000602 0.000015 -0.000480 0.000602 16 H -0.000002 -0.000002 0.000148 -0.000002 0.000119 0.000148 17 H 0.000073 0.000073 -0.001133 0.000022 0.000190 -0.001133 18 O -0.000074 0.000839 -0.001634 0.000158 0.009463 0.000883 19 O 0.000839 -0.000074 0.000883 -0.000019 -0.000389 -0.001634 20 C 0.005517 -0.036973 -0.025786 0.004510 -0.009894 -0.024581 21 H -0.000168 -0.004994 0.006121 -0.000159 0.000255 0.000110 22 C -0.036973 0.005517 -0.024581 0.000201 0.002526 -0.025786 23 H -0.004994 -0.000168 0.000110 0.000008 -0.000040 0.006121 13 14 15 16 17 18 1 C 0.000880 0.002125 -0.000127 0.000015 -0.000110 0.002474 2 C 0.005132 -0.004798 -0.000127 0.000015 -0.000110 0.000846 3 C -0.033509 -0.030500 0.001076 -0.000426 0.002675 -0.001098 4 C 0.001503 0.001613 0.001076 -0.000426 0.002675 -0.045176 5 H 0.000019 -0.000003 0.000001 0.000000 0.000000 -0.000051 6 H -0.000181 0.000493 0.000001 0.000000 0.000000 0.000003 7 H -0.001200 -0.002393 -0.000360 -0.000002 0.000073 -0.000074 8 H -0.000134 -0.000145 -0.000360 -0.000002 0.000073 0.000839 9 C -0.032808 -0.030335 0.000602 0.000148 -0.001133 -0.001634 10 H 0.004162 -0.010652 0.000015 -0.000002 0.000022 0.000158 11 H -0.009996 0.004162 -0.000480 0.000119 0.000190 0.009463 12 C 0.362107 0.368588 0.000602 0.000148 -0.001133 0.000883 13 H 0.587262 -0.035696 -0.000480 0.000119 0.000190 -0.000389 14 H -0.035696 0.591211 0.000015 -0.000002 0.000022 -0.000019 15 C -0.000480 0.000015 4.641958 0.373222 0.352790 0.264208 16 H 0.000119 -0.000002 0.373222 0.617891 -0.073482 -0.033601 17 H 0.000190 0.000022 0.352790 -0.073482 0.701778 -0.053404 18 O -0.000389 -0.000019 0.264208 -0.033601 -0.053404 8.257476 19 O 0.009463 0.000158 0.264208 -0.033601 -0.053404 -0.048508 20 C 0.002526 0.000201 -0.057770 0.002830 0.002013 0.227048 21 H -0.000040 0.000008 0.005694 0.000248 -0.000608 -0.042461 22 C -0.009894 0.004510 -0.057770 0.002830 0.002013 -0.032037 23 H 0.000255 -0.000159 0.005694 0.000248 -0.000608 0.002697 19 20 21 22 23 1 C 0.000846 -0.033693 0.002431 -0.017402 0.001584 2 C 0.002474 -0.017402 0.001584 -0.033693 0.002431 3 C -0.045176 -0.048201 0.003266 0.347116 -0.063394 4 C -0.001098 0.347116 -0.063394 -0.048201 0.003266 5 H 0.000003 0.002220 0.000333 0.000008 0.000010 6 H -0.000051 0.000008 0.000010 0.002220 0.000333 7 H 0.000839 0.005517 -0.000168 -0.036973 -0.004994 8 H -0.000074 -0.036973 -0.004994 0.005517 -0.000168 9 C 0.000883 -0.025786 0.006121 -0.024581 0.000110 10 H -0.000019 0.004510 -0.000159 0.000201 0.000008 11 H -0.000389 -0.009894 0.000255 0.002526 -0.000040 12 C -0.001634 -0.024581 0.000110 -0.025786 0.006121 13 H 0.009463 0.002526 -0.000040 -0.009894 0.000255 14 H 0.000158 0.000201 0.000008 0.004510 -0.000159 15 C 0.264208 -0.057770 0.005694 -0.057770 0.005694 16 H -0.033601 0.002830 0.000248 0.002830 0.000248 17 H -0.053404 0.002013 -0.000608 0.002013 -0.000608 18 O -0.048508 0.227048 -0.042461 -0.032037 0.002697 19 O 8.257476 -0.032037 0.002697 0.227048 -0.042461 20 C -0.032037 4.895962 0.375348 0.330847 -0.036498 21 H 0.002697 0.375348 0.615010 -0.036498 -0.006017 22 C 0.227048 0.330847 -0.036498 4.895961 0.375348 23 H -0.042461 -0.036498 -0.006017 0.375348 0.615010 Mulliken charges: 1 1 C -0.118215 2 C -0.118215 3 C -0.148797 4 C -0.148797 5 H 0.130735 6 H 0.130735 7 H 0.129801 8 H 0.129801 9 C -0.280859 10 H 0.141595 11 H 0.150712 12 C -0.280859 13 H 0.150712 14 H 0.141595 15 C 0.206316 16 H 0.143710 17 H 0.119482 18 O -0.507641 19 O -0.507641 20 C 0.126689 21 H 0.141225 22 C 0.126689 23 H 0.141225 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.012520 2 C 0.012520 3 C -0.018996 4 C -0.018996 9 C 0.011448 12 C 0.011448 15 C 0.469508 18 O -0.507641 19 O -0.507641 20 C 0.267914 22 C 0.267914 Electronic spatial extent (au): = 1323.8378 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3956 Y= 0.0000 Z= 0.1070 Tot= 1.3997 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.4597 YY= -66.6804 ZZ= -63.5026 XY= 0.0000 XZ= 2.2498 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4212 YY= -1.7995 ZZ= 1.3783 XY= 0.0000 XZ= 2.2498 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 18.0231 YYY= 0.0000 ZZZ= -2.8511 XYY= -8.7966 XXY= 0.0000 XXZ= 1.5948 XZZ= 5.9707 YZZ= 0.0000 YYZ= -2.2180 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -849.7003 YYYY= -446.1380 ZZZZ= -383.2118 XXXY= 0.0000 XXXZ= 18.3462 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -7.7472 ZZZY= 0.0000 XXYY= -234.1633 XXZZ= -209.6013 YYZZ= -135.7999 XXYZ= 0.0000 YYXZ= 4.0966 ZZXY= 0.0000 N-N= 6.768648667161D+02 E-N=-2.518921953720D+03 KE= 4.960157345639D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.151830 29.025953 2 O -19.151826 29.025933 3 O -10.276277 15.888567 4 O -10.237983 15.886701 5 O -10.237800 15.895173 6 O -10.192159 15.895091 7 O -10.192131 15.885741 8 O -10.185321 15.874786 9 O -10.184478 15.888910 10 O -10.182571 15.882785 11 O -10.182388 15.889138 12 O -1.082178 2.272903 13 O -0.991856 2.736009 14 O -0.862673 1.369833 15 O -0.752367 1.586289 16 O -0.749561 1.504885 17 O -0.741182 1.507959 18 O -0.641570 1.710406 19 O -0.618470 1.581061 20 O -0.592237 1.505136 21 O -0.587799 1.480911 22 O -0.527941 1.019403 23 O -0.509545 1.090733 24 O -0.497701 1.537376 25 O -0.485261 1.473044 26 O -0.448348 1.147923 27 O -0.437963 1.530528 28 O -0.433314 1.390944 29 O -0.405296 1.380802 30 O -0.405044 1.341055 31 O -0.394953 1.177182 32 O -0.386049 1.201118 33 O -0.376009 1.489381 34 O -0.351925 1.595998 35 O -0.335969 2.232313 36 O -0.323677 1.652731 37 O -0.307107 1.458558 38 O -0.299961 1.564028 39 O -0.262196 2.081979 40 O -0.261261 1.597126 41 O -0.237735 1.751476 42 V 0.012001 1.420131 43 V 0.081308 0.928631 44 V 0.101525 1.057244 45 V 0.109084 0.991363 46 V 0.130885 1.875000 47 V 0.135916 1.155913 48 V 0.140622 1.546452 49 V 0.144995 1.066035 50 V 0.154699 1.194912 51 V 0.171914 1.351363 52 V 0.173280 1.563160 53 V 0.176102 1.276554 54 V 0.202035 1.723151 55 V 0.205304 1.205817 56 V 0.210667 1.601288 57 V 0.220242 1.666717 58 V 0.223651 1.690867 59 V 0.227627 1.186319 60 V 0.239906 1.564303 61 V 0.246743 1.897560 62 V 0.255221 1.660890 63 V 0.280589 1.671455 64 V 0.317096 2.495815 65 V 0.345307 1.893879 66 V 0.398420 2.188075 67 V 0.422391 2.115043 68 V 0.487671 1.683440 69 V 0.500291 1.874966 70 V 0.516241 1.797113 71 V 0.538632 1.935792 72 V 0.552038 2.649891 73 V 0.555048 2.022789 74 V 0.564200 2.301588 75 V 0.595792 2.315342 76 V 0.595977 2.435882 77 V 0.611270 2.342562 78 V 0.622505 2.207567 79 V 0.635244 2.521468 80 V 0.640669 2.283224 81 V 0.667165 2.358611 82 V 0.675206 2.460652 83 V 0.678649 2.701693 84 V 0.710876 2.371459 85 V 0.711421 2.257600 86 V 0.768237 2.206823 87 V 0.784682 2.153930 88 V 0.807885 2.693041 89 V 0.810953 2.249225 90 V 0.825026 2.395187 91 V 0.831578 2.609372 92 V 0.845348 2.784482 93 V 0.848274 2.792932 94 V 0.852546 2.492538 95 V 0.864612 2.688589 96 V 0.867537 2.607173 97 V 0.880279 2.586381 98 V 0.898999 2.533279 99 V 0.916035 2.689559 100 V 0.920731 2.403186 101 V 0.933706 2.518171 102 V 0.940889 2.862105 103 V 0.948589 2.797676 104 V 0.963654 2.540179 105 V 1.026819 2.599986 106 V 1.032058 2.802278 107 V 1.087934 2.312707 108 V 1.106552 2.872534 109 V 1.112240 3.112484 110 V 1.160048 2.386153 111 V 1.174791 2.557200 112 V 1.198246 2.562498 113 V 1.213516 2.288461 114 V 1.256044 2.482524 115 V 1.304691 2.609019 116 V 1.330205 2.550718 117 V 1.373054 2.938948 118 V 1.392207 2.868378 119 V 1.485239 2.626408 120 V 1.488909 2.678650 121 V 1.532443 2.725634 122 V 1.583313 2.743489 123 V 1.608994 2.758680 124 V 1.626638 2.900400 125 V 1.638738 2.834856 126 V 1.671436 2.897487 127 V 1.699201 2.985528 128 V 1.712287 3.009321 129 V 1.743284 2.988659 130 V 1.766138 3.038823 131 V 1.771460 3.106069 132 V 1.781176 3.047476 133 V 1.835456 3.347800 134 V 1.837235 3.057169 135 V 1.871272 3.326263 136 V 1.905989 3.274544 137 V 1.925466 3.387355 138 V 1.932741 3.290486 139 V 1.997072 3.525009 140 V 2.011353 3.877135 141 V 2.014799 3.693327 142 V 2.021782 3.390629 143 V 2.051476 3.637624 144 V 2.056796 3.502463 145 V 2.072630 3.515846 146 V 2.096435 3.527799 147 V 2.124974 3.542154 148 V 2.129598 3.629523 149 V 2.187377 3.452642 150 V 2.210558 3.741692 151 V 2.216165 3.874035 152 V 2.244081 3.805972 153 V 2.263052 3.674943 154 V 2.310619 3.759560 155 V 2.366546 3.767899 156 V 2.373209 3.814504 157 V 2.391227 3.785345 158 V 2.412334 3.733813 159 V 2.441145 4.009335 160 V 2.463030 3.895634 161 V 2.468380 3.929061 162 V 2.488339 3.944728 163 V 2.544564 3.988161 164 V 2.572866 4.036111 165 V 2.623856 4.313204 166 V 2.669987 4.162916 167 V 2.676457 4.200248 168 V 2.695471 4.183637 169 V 2.706654 4.236215 170 V 2.726969 4.238459 171 V 2.777134 4.474576 172 V 2.821745 4.340482 173 V 2.825683 4.374270 174 V 2.868957 4.647955 175 V 2.898675 4.626142 176 V 2.926770 4.663685 177 V 2.990723 4.591565 178 V 3.155956 5.126540 179 V 4.018668 10.853956 180 V 4.174555 10.154311 181 V 4.213953 10.609872 182 V 4.268068 10.215057 183 V 4.274131 10.388646 184 V 4.414555 10.638117 185 V 4.428030 10.558970 186 V 4.560058 10.554810 187 V 4.564672 10.637063 188 V 4.712798 11.132470 189 V 5.031563 12.107938 Total kinetic energy from orbitals= 4.960157345639D+02 1|1| IMPERIAL COLLEGE-CHWS-282|FOpt|RB3LYP|6-31G(d)|C9H12O2|LLT15|17-O ct-2017|0||# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=u ltrafine pop=full gfprint||Title Card Required||0,1|C,-2.0138691017,-0 .6697604973,-0.6655830485|C,-2.0138689961,0.669761745,-0.665582213|C,- 0.7919137893,1.295713375,-0.0258629556|C,-0.7919139785,-1.2957131047,- 0.0258645595|H,-2.8196033351,-1.2757520647,-1.0716345878|H,-2.81960313 49,1.2757539504,-1.0716329951|H,-0.8160918816,2.3892859254,-0.04840388 32|H,-0.8160922578,-2.3892856212,-0.0484068296|C,-0.6942842239,-0.7773 058693,1.4359273127|H,-1.5404373011,-1.1683941959,2.0095627401|H,0.215 3511129,-1.1768411686,1.8960063575|C,-0.6942840915,0.7773043185,1.4359 282734|H,0.2153513219,1.1768388998,1.8960077909|H,-1.5404370876,1.1683 920775,2.0095642078|C,2.2962371034,-0.0000002699,0.3066303018|H,3.3644 650282,-0.0000002014,0.0571046824|H,2.1768712313,-0.0000008582,1.40289 79948|O,1.6908425303,-1.1449307918,-0.2567313405|O,1.6908427299,1.1449 310013,-0.2567300964|C,0.4328948475,-0.7773127419,-0.8240927107|H,0.40 57576212,-1.1855368322,-1.8391100417|C,0.4328949666,0.7773138092,-0.82 409178|H,0.4057576859,1.1855391214,-1.83910862||Version=EM64W-G09RevD. 01|State=1-A|HF=-500.58488|RMSD=8.136e-009|RMSF=5.775e-005|Dipole=-0.5 490383,0.,0.0427272|Quadrupole=0.3170825,-1.3378771,1.0207946,-0.00000 12,1.6734825,-0.0000013|PG=C01 [X(C9H12O2)]||@ HERE WE GO...... SLIDING DOWN THE RAZOR BLADE OF LIFE...... TOM LEHRER Job cpu time: 0 days 0 hours 6 minutes 7.0 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 17 16:49:04 2017. 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: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q2\exo\exo_q2_product_631G_llt15.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.0138691017,-0.6697604973,-0.6655830485 C,0,-2.0138689961,0.669761745,-0.665582213 C,0,-0.7919137893,1.295713375,-0.0258629556 C,0,-0.7919139785,-1.2957131047,-0.0258645595 H,0,-2.8196033351,-1.2757520647,-1.0716345878 H,0,-2.8196031349,1.2757539504,-1.0716329951 H,0,-0.8160918816,2.3892859254,-0.0484038832 H,0,-0.8160922578,-2.3892856212,-0.0484068296 C,0,-0.6942842239,-0.7773058693,1.4359273127 H,0,-1.5404373011,-1.1683941959,2.0095627401 H,0,0.2153511129,-1.1768411686,1.8960063575 C,0,-0.6942840915,0.7773043185,1.4359282734 H,0,0.2153513219,1.1768388998,1.8960077909 H,0,-1.5404370876,1.1683920775,2.0095642078 C,0,2.2962371034,-0.0000002699,0.3066303018 H,0,3.3644650282,-0.0000002014,0.0571046824 H,0,2.1768712313,-0.0000008582,1.4028979948 O,0,1.6908425303,-1.1449307918,-0.2567313405 O,0,1.6908427299,1.1449310013,-0.2567300964 C,0,0.4328948475,-0.7773127419,-0.8240927107 H,0,0.4057576212,-1.1855368322,-1.8391100417 C,0,0.4328949666,0.7773138092,-0.82409178 H,0,0.4057576859,1.1855391214,-1.83910862 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3395 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.5147 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0869 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.5147 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.0869 calculate D2E/DX2 analytically ! ! R6 R(3,7) 1.0941 calculate D2E/DX2 analytically ! ! R7 R(3,12) 1.5541 calculate D2E/DX2 analytically ! ! R8 R(3,22) 1.5511 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.0941 calculate D2E/DX2 analytically ! ! R10 R(4,9) 1.5541 calculate D2E/DX2 analytically ! ! R11 R(4,20) 1.5511 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.0945 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.0949 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.5546 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.0949 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.0945 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.097 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.1027 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.4124 calculate D2E/DX2 analytically ! ! R20 R(15,19) 1.4124 calculate D2E/DX2 analytically ! ! R21 R(18,20) 1.4281 calculate D2E/DX2 analytically ! ! R22 R(19,22) 1.4281 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.0944 calculate D2E/DX2 analytically ! ! R24 R(20,22) 1.5546 calculate D2E/DX2 analytically ! ! R25 R(22,23) 1.0944 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 114.4097 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 123.8866 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 121.6976 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 114.4097 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 123.8866 calculate D2E/DX2 analytically ! ! A6 A(3,2,6) 121.6976 calculate D2E/DX2 analytically ! ! A7 A(2,3,7) 112.7394 calculate D2E/DX2 analytically ! ! A8 A(2,3,12) 108.0651 calculate D2E/DX2 analytically ! ! A9 A(2,3,22) 106.3535 calculate D2E/DX2 analytically ! ! A10 A(7,3,12) 110.7443 calculate D2E/DX2 analytically ! ! A11 A(7,3,22) 109.9316 calculate D2E/DX2 analytically ! ! A12 A(12,3,22) 108.842 calculate D2E/DX2 analytically ! ! A13 A(1,4,8) 112.7394 calculate D2E/DX2 analytically ! ! A14 A(1,4,9) 108.0651 calculate D2E/DX2 analytically ! ! A15 A(1,4,20) 106.3535 calculate D2E/DX2 analytically ! ! A16 A(8,4,9) 110.7443 calculate D2E/DX2 analytically ! ! A17 A(8,4,20) 109.9316 calculate D2E/DX2 analytically ! ! A18 A(9,4,20) 108.842 calculate D2E/DX2 analytically ! ! A19 A(4,9,10) 108.9788 calculate D2E/DX2 analytically ! ! A20 A(4,9,11) 109.0097 calculate D2E/DX2 analytically ! ! A21 A(4,9,12) 109.4864 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 106.9577 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 110.9353 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 111.4024 calculate D2E/DX2 analytically ! ! A25 A(3,12,9) 109.4864 calculate D2E/DX2 analytically ! ! A26 A(3,12,13) 109.0097 calculate D2E/DX2 analytically ! ! A27 A(3,12,14) 108.9788 calculate D2E/DX2 analytically ! ! A28 A(9,12,13) 111.4024 calculate D2E/DX2 analytically ! ! A29 A(9,12,14) 110.9353 calculate D2E/DX2 analytically ! ! A30 A(13,12,14) 106.9577 calculate D2E/DX2 analytically ! ! A31 A(16,15,17) 109.362 calculate D2E/DX2 analytically ! ! A32 A(16,15,18) 109.067 calculate D2E/DX2 analytically ! ! A33 A(16,15,19) 109.067 calculate D2E/DX2 analytically ! ! A34 A(17,15,18) 110.4958 calculate D2E/DX2 analytically ! ! A35 A(17,15,19) 110.4958 calculate D2E/DX2 analytically ! ! A36 A(18,15,19) 108.3198 calculate D2E/DX2 analytically ! ! A37 A(15,18,20) 109.1088 calculate D2E/DX2 analytically ! ! A38 A(15,19,22) 109.1088 calculate D2E/DX2 analytically ! ! A39 A(4,20,18) 113.8949 calculate D2E/DX2 analytically ! ! A40 A(4,20,21) 109.4537 calculate D2E/DX2 analytically ! ! A41 A(4,20,22) 109.5241 calculate D2E/DX2 analytically ! ! A42 A(18,20,21) 107.1154 calculate D2E/DX2 analytically ! ! A43 A(18,20,22) 104.9168 calculate D2E/DX2 analytically ! ! A44 A(21,20,22) 111.9022 calculate D2E/DX2 analytically ! ! A45 A(3,22,19) 113.8949 calculate D2E/DX2 analytically ! ! A46 A(3,22,20) 109.5241 calculate D2E/DX2 analytically ! ! A47 A(3,22,23) 109.4537 calculate D2E/DX2 analytically ! ! A48 A(19,22,20) 104.9169 calculate D2E/DX2 analytically ! ! A49 A(19,22,23) 107.1154 calculate D2E/DX2 analytically ! ! A50 A(20,22,23) 111.9022 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,6) -179.1129 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,3) 179.1129 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,6) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,8) -179.5028 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,9) 57.768 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,20) -58.959 calculate D2E/DX2 analytically ! ! D8 D(5,1,4,8) 1.3627 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,9) -121.3665 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,20) 121.9065 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,7) 179.5028 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,12) -57.768 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,22) 58.959 calculate D2E/DX2 analytically ! ! D14 D(6,2,3,7) -1.3627 calculate D2E/DX2 analytically ! ! D15 D(6,2,3,12) 121.3665 calculate D2E/DX2 analytically ! ! D16 D(6,2,3,22) -121.9065 calculate D2E/DX2 analytically ! ! D17 D(2,3,12,9) 54.7941 calculate D2E/DX2 analytically ! ! D18 D(2,3,12,13) 176.8891 calculate D2E/DX2 analytically ! ! D19 D(2,3,12,14) -66.7064 calculate D2E/DX2 analytically ! ! D20 D(7,3,12,9) 178.7331 calculate D2E/DX2 analytically ! ! D21 D(7,3,12,13) -59.172 calculate D2E/DX2 analytically ! ! D22 D(7,3,12,14) 57.2326 calculate D2E/DX2 analytically ! ! D23 D(22,3,12,9) -60.3083 calculate D2E/DX2 analytically ! ! D24 D(22,3,12,13) 61.7866 calculate D2E/DX2 analytically ! ! D25 D(22,3,12,14) 178.1912 calculate D2E/DX2 analytically ! ! D26 D(2,3,22,19) -172.9922 calculate D2E/DX2 analytically ! ! D27 D(2,3,22,20) -55.8745 calculate D2E/DX2 analytically ! ! D28 D(2,3,22,23) 67.1494 calculate D2E/DX2 analytically ! ! D29 D(7,3,22,19) 64.6699 calculate D2E/DX2 analytically ! ! D30 D(7,3,22,20) -178.2123 calculate D2E/DX2 analytically ! ! D31 D(7,3,22,23) -55.1885 calculate D2E/DX2 analytically ! ! D32 D(12,3,22,19) -56.786 calculate D2E/DX2 analytically ! ! D33 D(12,3,22,20) 60.3318 calculate D2E/DX2 analytically ! ! D34 D(12,3,22,23) -176.6444 calculate D2E/DX2 analytically ! ! D35 D(1,4,9,10) 66.7064 calculate D2E/DX2 analytically ! ! D36 D(1,4,9,11) -176.8891 calculate D2E/DX2 analytically ! ! D37 D(1,4,9,12) -54.7941 calculate D2E/DX2 analytically ! ! D38 D(8,4,9,10) -57.2326 calculate D2E/DX2 analytically ! ! D39 D(8,4,9,11) 59.172 calculate D2E/DX2 analytically ! ! D40 D(8,4,9,12) -178.7331 calculate D2E/DX2 analytically ! ! D41 D(20,4,9,10) -178.1912 calculate D2E/DX2 analytically ! ! D42 D(20,4,9,11) -61.7867 calculate D2E/DX2 analytically ! ! D43 D(20,4,9,12) 60.3083 calculate D2E/DX2 analytically ! ! D44 D(1,4,20,18) 172.9922 calculate D2E/DX2 analytically ! ! D45 D(1,4,20,21) -67.1494 calculate D2E/DX2 analytically ! ! D46 D(1,4,20,22) 55.8745 calculate D2E/DX2 analytically ! ! D47 D(8,4,20,18) -64.6699 calculate D2E/DX2 analytically ! ! D48 D(8,4,20,21) 55.1885 calculate D2E/DX2 analytically ! ! D49 D(8,4,20,22) 178.2123 calculate D2E/DX2 analytically ! ! D50 D(9,4,20,18) 56.786 calculate D2E/DX2 analytically ! ! D51 D(9,4,20,21) 176.6444 calculate D2E/DX2 analytically ! ! D52 D(9,4,20,22) -60.3318 calculate D2E/DX2 analytically ! ! D53 D(4,9,12,3) 0.0 calculate D2E/DX2 analytically ! ! D54 D(4,9,12,13) -120.6505 calculate D2E/DX2 analytically ! ! D55 D(4,9,12,14) 120.3137 calculate D2E/DX2 analytically ! ! D56 D(10,9,12,3) -120.3137 calculate D2E/DX2 analytically ! ! D57 D(10,9,12,13) 119.0358 calculate D2E/DX2 analytically ! ! D58 D(10,9,12,14) 0.0 calculate D2E/DX2 analytically ! ! D59 D(11,9,12,3) 120.6506 calculate D2E/DX2 analytically ! ! D60 D(11,9,12,13) 0.0 calculate D2E/DX2 analytically ! ! D61 D(11,9,12,14) -119.0358 calculate D2E/DX2 analytically ! ! D62 D(16,15,18,20) -137.6923 calculate D2E/DX2 analytically ! ! D63 D(17,15,18,20) 102.0636 calculate D2E/DX2 analytically ! ! D64 D(19,15,18,20) -19.1028 calculate D2E/DX2 analytically ! ! D65 D(16,15,19,22) 137.6923 calculate D2E/DX2 analytically ! ! D66 D(17,15,19,22) -102.0636 calculate D2E/DX2 analytically ! ! D67 D(18,15,19,22) 19.1028 calculate D2E/DX2 analytically ! ! D68 D(15,18,20,4) -108.3179 calculate D2E/DX2 analytically ! ! D69 D(15,18,20,21) 130.5127 calculate D2E/DX2 analytically ! ! D70 D(15,18,20,22) 11.4378 calculate D2E/DX2 analytically ! ! D71 D(15,19,22,3) 108.3179 calculate D2E/DX2 analytically ! ! D72 D(15,19,22,20) -11.4378 calculate D2E/DX2 analytically ! ! D73 D(15,19,22,23) -130.5127 calculate D2E/DX2 analytically ! ! D74 D(4,20,22,3) 0.0 calculate D2E/DX2 analytically ! ! D75 D(4,20,22,19) 122.6306 calculate D2E/DX2 analytically ! ! D76 D(4,20,22,23) -121.5615 calculate D2E/DX2 analytically ! ! D77 D(18,20,22,3) -122.6306 calculate D2E/DX2 analytically ! ! D78 D(18,20,22,19) 0.0 calculate D2E/DX2 analytically ! ! D79 D(18,20,22,23) 115.8079 calculate D2E/DX2 analytically ! ! D80 D(21,20,22,3) 121.5615 calculate D2E/DX2 analytically ! ! D81 D(21,20,22,19) -115.8079 calculate D2E/DX2 analytically ! ! D82 D(21,20,22,23) 0.0 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 -2.013869 -0.669760 -0.665583 2 6 0 -2.013869 0.669762 -0.665582 3 6 0 -0.791914 1.295713 -0.025863 4 6 0 -0.791914 -1.295713 -0.025865 5 1 0 -2.819603 -1.275752 -1.071635 6 1 0 -2.819603 1.275754 -1.071633 7 1 0 -0.816092 2.389286 -0.048404 8 1 0 -0.816092 -2.389286 -0.048407 9 6 0 -0.694284 -0.777306 1.435927 10 1 0 -1.540437 -1.168394 2.009563 11 1 0 0.215351 -1.176841 1.896006 12 6 0 -0.694284 0.777304 1.435928 13 1 0 0.215351 1.176839 1.896008 14 1 0 -1.540437 1.168392 2.009564 15 6 0 2.296237 0.000000 0.306630 16 1 0 3.364465 0.000000 0.057105 17 1 0 2.176871 -0.000001 1.402898 18 8 0 1.690843 -1.144931 -0.256731 19 8 0 1.690843 1.144931 -0.256730 20 6 0 0.432895 -0.777313 -0.824093 21 1 0 0.405758 -1.185537 -1.839110 22 6 0 0.432895 0.777314 -0.824092 23 1 0 0.405758 1.185539 -1.839109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339522 0.000000 3 C 2.401146 1.514672 0.000000 4 C 1.514672 2.401146 2.591426 0.000000 5 H 1.086881 2.144554 3.437673 2.281569 0.000000 6 H 2.144554 1.086881 2.281569 3.437673 2.551506 7 H 3.342655 2.184569 1.094072 3.685147 4.300414 8 H 2.184569 3.342655 3.685147 1.094072 2.510181 9 C 2.483791 2.872569 2.538458 1.554063 3.324650 10 H 2.762097 3.280146 3.282540 2.172432 3.337899 11 H 3.433408 3.865372 3.289634 2.173086 4.245895 12 C 2.872569 2.483791 1.554063 2.538458 3.875551 13 H 3.865372 3.433408 2.173086 3.289634 4.902352 14 H 3.280146 2.762097 2.172432 3.282540 4.135685 15 C 4.468869 4.468869 3.365427 3.365427 5.449677 16 H 5.467846 5.467845 4.354451 4.354451 6.414382 17 H 4.721175 4.721175 3.540327 3.540327 5.719756 18 O 3.757371 4.145498 3.489144 2.498022 4.585336 19 O 4.145498 3.757371 2.498022 3.489144 5.183425 20 C 2.454251 2.847069 2.536684 1.551149 3.299767 21 H 2.738208 3.267092 3.298315 2.175871 3.316641 22 C 2.847069 2.454251 1.551149 2.536684 3.854232 23 H 3.267092 2.738208 2.175871 3.298315 4.129155 6 7 8 9 10 6 H 0.000000 7 H 2.510181 0.000000 8 H 4.300414 4.778572 0.000000 9 C 3.875551 3.499340 2.194667 0.000000 10 H 4.135685 4.173367 2.500098 1.094524 0.000000 11 H 4.902352 4.190688 2.512895 1.094869 1.759477 12 C 3.324650 2.194667 3.499340 1.554610 2.197902 13 H 4.245895 2.512895 4.190688 2.204040 2.931861 14 H 3.337899 2.500098 4.173367 2.197902 2.336786 15 C 5.449677 3.939712 3.939712 3.289792 4.357200 16 H 6.414382 4.816314 4.816314 4.356467 5.406968 17 H 5.719756 4.095460 4.095461 2.974698 3.943548 18 O 5.183425 4.338065 2.806517 2.947723 3.946873 19 O 4.585336 2.806517 4.338065 3.499845 4.574793 20 C 3.854232 3.491276 2.181769 2.525514 3.475139 21 H 4.129156 4.180778 2.479626 3.478881 4.312801 22 C 3.299767 2.181769 3.491276 2.965647 3.963511 23 H 3.316641 2.479626 4.180778 3.973501 4.913344 11 12 13 14 15 11 H 0.000000 12 C 2.204040 0.000000 13 H 2.353680 1.094869 0.000000 14 H 2.931861 1.094524 1.759477 0.000000 15 C 2.870742 3.289792 2.870742 4.357200 0.000000 16 H 3.831897 4.356467 3.831897 5.406968 1.096984 17 H 2.340015 2.974698 2.340015 3.943548 1.102747 18 O 2.610052 3.499845 3.493132 4.574792 1.412354 19 O 3.493133 2.947723 2.610052 3.946873 1.412354 20 C 2.757877 2.965647 3.356334 3.963511 2.314043 21 H 3.739977 3.973501 4.423593 4.913344 3.095741 22 C 3.356334 2.525514 2.757877 3.475139 2.314043 23 H 4.423593 3.478881 3.739977 4.312801 3.095741 16 17 18 19 20 16 H 0.000000 17 H 1.794865 0.000000 18 O 2.051919 2.073996 0.000000 19 O 2.051919 2.073996 2.289862 0.000000 20 C 3.158295 2.933454 1.428102 2.366295 0.000000 21 H 3.708784 3.879814 2.038876 3.096199 1.094369 22 C 3.158295 2.933454 2.366295 1.428102 1.554627 23 H 3.708784 3.879814 3.096199 2.038876 2.209928 21 22 23 21 H 0.000000 22 C 2.209928 0.000000 23 H 2.371076 1.094369 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 -2.018645 -0.669761 -0.669541 2 6 0 -2.018645 0.669761 -0.669541 3 6 0 -0.797444 1.295713 -0.028383 4 6 0 -0.797444 -1.295713 -0.028383 5 1 0 -2.823900 -1.275753 -1.076541 6 1 0 -2.823900 1.275753 -1.076540 7 1 0 -0.821595 2.389286 -0.050953 8 1 0 -0.821595 -2.389286 -0.050954 9 6 0 -0.701535 -0.777305 1.433522 10 1 0 -1.548363 -1.168393 2.006161 11 1 0 0.207558 -1.176840 1.894672 12 6 0 -0.701535 0.777305 1.433522 13 1 0 0.207558 1.176840 1.894672 14 1 0 -1.548363 1.168393 2.006161 15 6 0 2.290314 0.000000 0.307747 16 1 0 3.358835 0.000000 0.059479 17 1 0 2.169657 0.000000 1.403873 18 8 0 1.685583 -1.144931 -0.256327 19 8 0 1.685583 1.144931 -0.256327 20 6 0 0.428304 -0.777313 -0.825169 21 1 0 0.402362 -1.185538 -1.840217 22 6 0 0.428304 0.777313 -0.825169 23 1 0 0.402362 1.185538 -1.840217 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0115122 1.1809838 1.0821708 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -3.814685385181 -1.265664947166 -1.265248765173 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 -3.814685385181 -1.265664947166 -1.265248765173 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 -3.814685385181 -1.265664947166 -1.265248765173 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -3.814685385181 -1.265664947166 -1.265248765173 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -3.814685341169 1.265665239614 -1.265248544180 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 -3.814685341169 1.265665239614 -1.265248544180 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 -3.814685341169 1.265665239614 -1.265248544180 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -3.814685341169 1.265665239614 -1.265248544180 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -1.506949876595 2.448543183077 -0.053636634635 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 -1.506949876595 2.448543183077 -0.053636634635 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 -1.506949876595 2.448543183077 -0.053636634635 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -1.506949876595 2.448543183077 -0.053636634635 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -1.506949932914 -2.448543156990 -0.053637038733 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 -1.506949932914 -2.448543156990 -0.053637038733 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 -1.506949932914 -2.448543156990 -0.053637038733 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -1.506949932914 -2.448543156990 -0.053637038733 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 -5.336397721345 -2.410823553450 -2.034366802610 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 -5.336397721345 -2.410823553450 -2.034366802610 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 -5.336397639550 2.410824041514 -2.034366379079 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 -5.336397639550 2.410824041514 -2.034366379079 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 21 S 3 bf 65 - 65 -1.552589783504 4.515095784167 -0.096287696757 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 -1.552589783504 4.515095784167 -0.096287696757 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 -1.552589939312 -4.515095745402 -0.096288420660 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 -1.552589939312 -4.515095745402 -0.096288420660 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 25 S 6 bf 69 - 69 -1.325709507698 -1.468893963785 2.708964074997 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 -1.325709507698 -1.468893963785 2.708964074997 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 -1.325709507698 -1.468893963785 2.708964074997 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 28 D 1 bf 78 - 83 -1.325709507698 -1.468893963785 2.708964074997 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 29 S 3 bf 84 - 84 -2.925982431877 -2.207943311500 3.791094656336 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 -2.925982431877 -2.207943311500 3.791094656336 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 31 S 3 bf 86 - 86 0.392227212376 -2.223905687943 3.580411458305 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 32 S 1 bf 87 - 87 0.392227212376 -2.223905687943 3.580411458305 0.1612777588D+00 0.1000000000D+01 Atom C12 Shell 33 S 6 bf 88 - 88 -1.325709438049 1.468893534633 2.708964314550 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 C12 Shell 34 SP 3 bf 89 - 92 -1.325709438049 1.468893534633 2.708964314550 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 C12 Shell 35 SP 1 bf 93 - 96 -1.325709438049 1.468893534633 2.708964314550 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 36 D 1 bf 97 - 102 -1.325709438049 1.468893534633 2.708964314550 0.8000000000D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 0.392227333863 2.223905045844 3.580411781252 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 0.392227333863 2.223905045844 3.580411781252 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 -2.925982300149 2.207942776333 3.791095061133 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 -2.925982300149 2.207942776333 3.791095061133 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 4.328065782175 -0.000000057124 0.581557419438 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 4.328065782175 -0.000000057124 0.581557419438 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 4.328065782175 -0.000000057124 0.581557419438 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 4.328065782175 -0.000000057124 0.581557419438 0.8000000000D+00 0.1000000000D+01 Atom H16 Shell 45 S 3 bf 122 - 122 6.347277870425 -0.000000056733 0.112399761351 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 6.347277870425 -0.000000056733 0.112399761351 0.1612777588D+00 0.1000000000D+01 Atom H17 Shell 47 S 3 bf 124 - 124 4.100057635800 -0.000000071384 2.652936069557 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 48 S 1 bf 125 - 125 4.100057635800 -0.000000071384 2.652936069557 0.1612777588D+00 0.1000000000D+01 Atom O18 Shell 49 S 6 bf 126 - 126 3.185290394742 -2.163605826060 -0.484387067504 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 O18 Shell 50 SP 3 bf 127 - 130 3.185290394742 -2.163605826060 -0.484387067504 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 O18 Shell 51 SP 1 bf 131 - 134 3.185290394742 -2.163605826060 -0.484387067504 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O18 Shell 52 D 1 bf 135 - 140 3.185290394742 -2.163605826060 -0.484387067504 0.8000000000D+00 0.1000000000D+01 Atom O19 Shell 53 S 6 bf 141 - 141 3.185290506171 2.163605845206 -0.484387037632 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 3.185290506171 2.163605845206 -0.484387037632 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 3.185290506171 2.163605845206 -0.484387037632 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O19 Shell 56 D 1 bf 150 - 155 3.185290506171 2.163605845206 -0.484387037632 0.8000000000D+00 0.1000000000D+01 Atom C20 Shell 57 S 6 bf 156 - 156 0.809377924548 -1.468909111180 -1.559343581927 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 C20 Shell 58 SP 3 bf 157 - 160 0.809377924548 -1.468909111180 -1.559343581927 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 C20 Shell 59 SP 1 bf 161 - 164 0.809377924548 -1.468909111180 -1.559343581927 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C20 Shell 60 D 1 bf 165 - 170 0.809377924548 -1.468909111180 -1.559343581927 0.8000000000D+00 0.1000000000D+01 Atom H21 Shell 61 S 3 bf 171 - 171 0.760354771811 -2.240341874860 -3.477507001676 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 62 S 1 bf 172 - 172 0.760354771811 -2.240341874860 -3.477507001676 0.1612777588D+00 0.1000000000D+01 Atom C22 Shell 63 S 6 bf 173 - 173 0.809377969119 1.468909309326 -1.559343398905 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 C22 Shell 64 SP 3 bf 174 - 177 0.809377969119 1.468909309326 -1.559343398905 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 C22 Shell 65 SP 1 bf 178 - 181 0.809377969119 1.468909309326 -1.559343398905 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C22 Shell 66 D 1 bf 182 - 187 0.809377969119 1.468909309326 -1.559343398905 0.8000000000D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 0.760354618730 2.240342317815 -3.477506718665 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 0.760354618730 2.240342317815 -3.477506718665 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 676.8648667161 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= 7.26D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q2\exo\exo_q2_product_631G_llt15.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=164757679. 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) = -500.584879979 A.U. after 1 cycles NFock= 1 Conv=0.32D-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= 7.58D+01 3.95D+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= 1.31D+01 8.21D-01. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 9.72D-02 3.91D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 2.90D-04 2.21D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 3.92D-07 8.52D-05. 53 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 2.92D-10 2.09D-06. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 1.94D-13 5.68D-08. 1 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 1.14D-16 1.45D-09. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 402 with 72 vectors. Isotropic polarizability for W= 0.000000 87.54 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 -- -19.15183 -19.15183 -10.27628 -10.23798 -10.23780 Alpha occ. eigenvalues -- -10.19216 -10.19213 -10.18532 -10.18448 -10.18257 Alpha occ. eigenvalues -- -10.18239 -1.08218 -0.99186 -0.86267 -0.75237 Alpha occ. eigenvalues -- -0.74956 -0.74118 -0.64157 -0.61847 -0.59224 Alpha occ. eigenvalues -- -0.58780 -0.52794 -0.50955 -0.49770 -0.48526 Alpha occ. eigenvalues -- -0.44835 -0.43796 -0.43331 -0.40530 -0.40504 Alpha occ. eigenvalues -- -0.39495 -0.38605 -0.37601 -0.35192 -0.33597 Alpha occ. eigenvalues -- -0.32368 -0.30711 -0.29996 -0.26220 -0.26126 Alpha occ. eigenvalues -- -0.23773 Alpha virt. eigenvalues -- 0.01200 0.08131 0.10153 0.10908 0.13088 Alpha virt. eigenvalues -- 0.13592 0.14062 0.14499 0.15470 0.17191 Alpha virt. eigenvalues -- 0.17328 0.17610 0.20204 0.20530 0.21067 Alpha virt. eigenvalues -- 0.22024 0.22365 0.22763 0.23991 0.24674 Alpha virt. eigenvalues -- 0.25522 0.28059 0.31710 0.34531 0.39842 Alpha virt. eigenvalues -- 0.42239 0.48767 0.50029 0.51624 0.53863 Alpha virt. eigenvalues -- 0.55204 0.55505 0.56420 0.59579 0.59598 Alpha virt. eigenvalues -- 0.61127 0.62251 0.63524 0.64067 0.66716 Alpha virt. eigenvalues -- 0.67521 0.67865 0.71088 0.71142 0.76824 Alpha virt. eigenvalues -- 0.78468 0.80789 0.81095 0.82503 0.83158 Alpha virt. eigenvalues -- 0.84535 0.84827 0.85255 0.86461 0.86754 Alpha virt. eigenvalues -- 0.88028 0.89900 0.91603 0.92073 0.93371 Alpha virt. eigenvalues -- 0.94089 0.94859 0.96365 1.02682 1.03206 Alpha virt. eigenvalues -- 1.08793 1.10655 1.11224 1.16005 1.17479 Alpha virt. eigenvalues -- 1.19825 1.21352 1.25604 1.30469 1.33021 Alpha virt. eigenvalues -- 1.37305 1.39221 1.48524 1.48891 1.53244 Alpha virt. eigenvalues -- 1.58331 1.60899 1.62664 1.63874 1.67144 Alpha virt. eigenvalues -- 1.69920 1.71229 1.74328 1.76614 1.77146 Alpha virt. eigenvalues -- 1.78118 1.83546 1.83724 1.87127 1.90599 Alpha virt. eigenvalues -- 1.92547 1.93274 1.99707 2.01135 2.01480 Alpha virt. eigenvalues -- 2.02178 2.05148 2.05680 2.07263 2.09643 Alpha virt. eigenvalues -- 2.12497 2.12960 2.18738 2.21056 2.21616 Alpha virt. eigenvalues -- 2.24408 2.26305 2.31062 2.36655 2.37321 Alpha virt. eigenvalues -- 2.39123 2.41233 2.44115 2.46303 2.46838 Alpha virt. eigenvalues -- 2.48834 2.54456 2.57287 2.62386 2.66999 Alpha virt. eigenvalues -- 2.67646 2.69547 2.70665 2.72697 2.77713 Alpha virt. eigenvalues -- 2.82175 2.82568 2.86896 2.89867 2.92677 Alpha virt. eigenvalues -- 2.99072 3.15596 4.01867 4.17456 4.21395 Alpha virt. eigenvalues -- 4.26807 4.27413 4.41456 4.42803 4.56006 Alpha virt. eigenvalues -- 4.56467 4.71280 5.03156 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.15183 -19.15183 -10.27628 -10.23798 -10.23780 1 1 C 1S -0.00002 0.00002 -0.00003 -0.00009 0.00008 2 2S -0.00011 0.00009 -0.00009 -0.00022 0.00022 3 2PX -0.00003 0.00002 -0.00002 -0.00007 0.00009 4 2PY 0.00001 0.00001 -0.00005 -0.00002 -0.00004 5 2PZ -0.00001 0.00000 0.00002 -0.00002 0.00011 6 3S 0.00101 -0.00046 0.00015 0.00059 0.00006 7 3PX 0.00059 -0.00025 0.00033 0.00023 -0.00018 8 3PY 0.00029 0.00006 0.00029 -0.00011 0.00053 9 3PZ 0.00019 -0.00004 0.00014 0.00008 -0.00009 10 4XX 0.00000 0.00000 0.00000 0.00001 -0.00001 11 4YY -0.00003 0.00003 -0.00002 -0.00005 0.00014 12 4ZZ -0.00005 0.00006 -0.00003 -0.00011 0.00012 13 4XY 0.00000 0.00001 0.00000 -0.00001 -0.00004 14 4XZ 0.00001 0.00000 0.00002 -0.00004 0.00006 15 4YZ -0.00001 0.00000 0.00000 -0.00006 0.00003 16 2 C 1S 0.00002 0.00002 -0.00003 -0.00009 -0.00008 17 2S 0.00011 0.00009 -0.00009 -0.00022 -0.00022 18 2PX 0.00003 0.00002 -0.00002 -0.00007 -0.00009 19 2PY 0.00001 -0.00001 0.00005 0.00002 -0.00004 20 2PZ 0.00001 0.00000 0.00002 -0.00002 -0.00011 21 3S -0.00101 -0.00046 0.00015 0.00059 -0.00006 22 3PX -0.00059 -0.00025 0.00033 0.00023 0.00018 23 3PY 0.00029 -0.00006 -0.00029 0.00011 0.00053 24 3PZ -0.00019 -0.00004 0.00014 0.00008 0.00009 25 4XX 0.00000 0.00000 0.00000 0.00001 0.00001 26 4YY 0.00003 0.00003 -0.00002 -0.00005 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H -0.009996 0.004162 -0.000480 0.000119 0.000190 0.009463 12 C 0.362107 0.368588 0.000602 0.000148 -0.001133 0.000883 13 H 0.587262 -0.035696 -0.000480 0.000119 0.000190 -0.000389 14 H -0.035696 0.591211 0.000015 -0.000002 0.000022 -0.000019 15 C -0.000480 0.000015 4.641957 0.373222 0.352790 0.264208 16 H 0.000119 -0.000002 0.373222 0.617891 -0.073482 -0.033601 17 H 0.000190 0.000022 0.352790 -0.073482 0.701778 -0.053404 18 O -0.000389 -0.000019 0.264208 -0.033601 -0.053404 8.257476 19 O 0.009463 0.000158 0.264208 -0.033601 -0.053404 -0.048508 20 C 0.002526 0.000201 -0.057770 0.002830 0.002013 0.227048 21 H -0.000040 0.000008 0.005694 0.000248 -0.000608 -0.042461 22 C -0.009894 0.004510 -0.057770 0.002830 0.002013 -0.032037 23 H 0.000255 -0.000159 0.005694 0.000248 -0.000608 0.002697 19 20 21 22 23 1 C 0.000846 -0.033693 0.002431 -0.017402 0.001584 2 C 0.002474 -0.017402 0.001584 -0.033693 0.002431 3 C -0.045176 -0.048201 0.003266 0.347116 -0.063394 4 C -0.001098 0.347116 -0.063394 -0.048201 0.003266 5 H 0.000003 0.002220 0.000333 0.000008 0.000010 6 H -0.000051 0.000008 0.000010 0.002220 0.000333 7 H 0.000839 0.005517 -0.000168 -0.036973 -0.004994 8 H -0.000074 -0.036973 -0.004994 0.005517 -0.000168 9 C 0.000883 -0.025786 0.006121 -0.024581 0.000110 10 H -0.000019 0.004510 -0.000159 0.000201 0.000008 11 H -0.000389 -0.009894 0.000255 0.002526 -0.000040 12 C -0.001634 -0.024581 0.000110 -0.025786 0.006121 13 H 0.009463 0.002526 -0.000040 -0.009894 0.000255 14 H 0.000158 0.000201 0.000008 0.004510 -0.000159 15 C 0.264208 -0.057770 0.005694 -0.057770 0.005694 16 H -0.033601 0.002830 0.000248 0.002830 0.000248 17 H -0.053404 0.002013 -0.000608 0.002013 -0.000608 18 O -0.048508 0.227048 -0.042461 -0.032037 0.002697 19 O 8.257476 -0.032037 0.002697 0.227048 -0.042461 20 C -0.032037 4.895961 0.375349 0.330847 -0.036498 21 H 0.002697 0.375349 0.615010 -0.036498 -0.006017 22 C 0.227048 0.330847 -0.036498 4.895961 0.375349 23 H -0.042461 -0.036498 -0.006017 0.375349 0.615010 Mulliken charges: 1 1 C -0.118214 2 C -0.118214 3 C -0.148797 4 C -0.148797 5 H 0.130735 6 H 0.130735 7 H 0.129801 8 H 0.129801 9 C -0.280859 10 H 0.141596 11 H 0.150712 12 C -0.280859 13 H 0.150712 14 H 0.141596 15 C 0.206316 16 H 0.143710 17 H 0.119482 18 O -0.507641 19 O -0.507641 20 C 0.126689 21 H 0.141225 22 C 0.126689 23 H 0.141225 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.012520 2 C 0.012520 3 C -0.018996 4 C -0.018996 9 C 0.011448 12 C 0.011448 15 C 0.469508 18 O -0.507641 19 O -0.507641 20 C 0.267915 22 C 0.267915 APT charges: 1 1 C -0.029107 2 C -0.029107 3 C 0.045597 4 C 0.045597 5 H 0.006839 6 H 0.006839 7 H -0.046242 8 H -0.046242 9 C 0.072401 10 H -0.039032 11 H -0.023015 12 C 0.072401 13 H -0.023015 14 H -0.039032 15 C 0.841409 16 H -0.075986 17 H -0.105721 18 O -0.690647 19 O -0.690647 20 C 0.439905 21 H -0.066551 22 C 0.439905 23 H -0.066551 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.022268 2 C -0.022268 3 C -0.000645 4 C -0.000645 9 C 0.010354 12 C 0.010354 15 C 0.659702 18 O -0.690647 19 O -0.690647 20 C 0.373354 22 C 0.373354 Electronic spatial extent (au): = 1323.8378 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3956 Y= 0.0000 Z= 0.1070 Tot= 1.3997 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.4597 YY= -66.6804 ZZ= -63.5026 XY= 0.0000 XZ= 2.2498 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4212 YY= -1.7995 ZZ= 1.3783 XY= 0.0000 XZ= 2.2498 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 18.0231 YYY= 0.0000 ZZZ= -2.8511 XYY= -8.7966 XXY= 0.0000 XXZ= 1.5948 XZZ= 5.9707 YZZ= 0.0000 YYZ= -2.2179 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -849.7004 YYYY= -446.1379 ZZZZ= -383.2118 XXXY= 0.0000 XXXZ= 18.3462 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -7.7472 ZZZY= 0.0000 XXYY= -234.1634 XXZZ= -209.6013 YYZZ= -135.7999 XXYZ= 0.0000 YYXZ= 4.0966 ZZXY= 0.0000 N-N= 6.768648667161D+02 E-N=-2.518921953306D+03 KE= 4.960157341371D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.151830 29.025953 2 O -19.151826 29.025933 3 O -10.276277 15.888567 4 O -10.237983 15.886701 5 O -10.237799 15.895173 6 O -10.192159 15.895091 7 O -10.192131 15.885741 8 O -10.185321 15.874786 9 O -10.184478 15.888910 10 O -10.182571 15.882785 11 O -10.182389 15.889138 12 O -1.082178 2.272903 13 O -0.991856 2.736009 14 O -0.862673 1.369833 15 O -0.752367 1.586288 16 O -0.749561 1.504885 17 O -0.741182 1.507960 18 O -0.641570 1.710406 19 O -0.618470 1.581060 20 O -0.592237 1.505136 21 O -0.587799 1.480911 22 O -0.527941 1.019403 23 O -0.509545 1.090733 24 O -0.497700 1.537376 25 O -0.485261 1.473045 26 O -0.448348 1.147924 27 O -0.437963 1.530528 28 O -0.433314 1.390943 29 O -0.405296 1.380802 30 O -0.405044 1.341055 31 O -0.394953 1.177182 32 O -0.386049 1.201118 33 O -0.376009 1.489382 34 O -0.351925 1.595997 35 O -0.335969 2.232312 36 O -0.323677 1.652732 37 O -0.307107 1.458558 38 O -0.299961 1.564028 39 O -0.262196 2.081979 40 O -0.261261 1.597126 41 O -0.237735 1.751476 42 V 0.012001 1.420131 43 V 0.081308 0.928631 44 V 0.101525 1.057244 45 V 0.109084 0.991363 46 V 0.130885 1.874998 47 V 0.135916 1.155912 48 V 0.140622 1.546454 49 V 0.144995 1.066036 50 V 0.154699 1.194912 51 V 0.171914 1.351364 52 V 0.173280 1.563159 53 V 0.176102 1.276554 54 V 0.202035 1.723148 55 V 0.205304 1.205817 56 V 0.210667 1.601290 57 V 0.220242 1.666717 58 V 0.223651 1.690867 59 V 0.227627 1.186319 60 V 0.239906 1.564302 61 V 0.246743 1.897561 62 V 0.255221 1.660890 63 V 0.280589 1.671455 64 V 0.317096 2.495814 65 V 0.345307 1.893879 66 V 0.398420 2.188075 67 V 0.422391 2.115043 68 V 0.487671 1.683440 69 V 0.500291 1.874966 70 V 0.516241 1.797112 71 V 0.538632 1.935793 72 V 0.552038 2.649892 73 V 0.555047 2.022789 74 V 0.564200 2.301588 75 V 0.595792 2.315343 76 V 0.595977 2.435882 77 V 0.611270 2.342562 78 V 0.622505 2.207567 79 V 0.635244 2.521468 80 V 0.640669 2.283224 81 V 0.667165 2.358611 82 V 0.675206 2.460652 83 V 0.678649 2.701693 84 V 0.710876 2.371459 85 V 0.711421 2.257600 86 V 0.768237 2.206823 87 V 0.784682 2.153930 88 V 0.807885 2.693041 89 V 0.810953 2.249225 90 V 0.825026 2.395188 91 V 0.831578 2.609372 92 V 0.845348 2.784480 93 V 0.848273 2.792935 94 V 0.852546 2.492538 95 V 0.864612 2.688589 96 V 0.867537 2.607173 97 V 0.880279 2.586381 98 V 0.898999 2.533279 99 V 0.916035 2.689559 100 V 0.920731 2.403186 101 V 0.933706 2.518171 102 V 0.940889 2.862106 103 V 0.948589 2.797676 104 V 0.963654 2.540178 105 V 1.026819 2.599986 106 V 1.032058 2.802278 107 V 1.087934 2.312707 108 V 1.106552 2.872534 109 V 1.112240 3.112484 110 V 1.160048 2.386153 111 V 1.174791 2.557200 112 V 1.198246 2.562498 113 V 1.213516 2.288461 114 V 1.256044 2.482524 115 V 1.304691 2.609019 116 V 1.330205 2.550718 117 V 1.373054 2.938948 118 V 1.392207 2.868378 119 V 1.485239 2.626408 120 V 1.488909 2.678650 121 V 1.532443 2.725634 122 V 1.583313 2.743489 123 V 1.608994 2.758680 124 V 1.626638 2.900400 125 V 1.638738 2.834856 126 V 1.671436 2.897487 127 V 1.699201 2.985528 128 V 1.712287 3.009321 129 V 1.743284 2.988659 130 V 1.766138 3.038823 131 V 1.771460 3.106068 132 V 1.781176 3.047476 133 V 1.835456 3.347800 134 V 1.837235 3.057170 135 V 1.871272 3.326262 136 V 1.905989 3.274544 137 V 1.925466 3.387355 138 V 1.932741 3.290486 139 V 1.997072 3.525006 140 V 2.011353 3.877138 141 V 2.014799 3.693327 142 V 2.021782 3.390629 143 V 2.051476 3.637624 144 V 2.056796 3.502463 145 V 2.072630 3.515846 146 V 2.096435 3.527799 147 V 2.124974 3.542154 148 V 2.129598 3.629523 149 V 2.187377 3.452642 150 V 2.210558 3.741693 151 V 2.216165 3.874034 152 V 2.244081 3.805972 153 V 2.263052 3.674943 154 V 2.310619 3.759559 155 V 2.366546 3.767899 156 V 2.373209 3.814504 157 V 2.391227 3.785345 158 V 2.412334 3.733813 159 V 2.441145 4.009335 160 V 2.463030 3.895635 161 V 2.468380 3.929060 162 V 2.488339 3.944728 163 V 2.544564 3.988161 164 V 2.572866 4.036110 165 V 2.623856 4.313204 166 V 2.669987 4.162915 167 V 2.676457 4.200248 168 V 2.695471 4.183637 169 V 2.706654 4.236215 170 V 2.726969 4.238459 171 V 2.777134 4.474576 172 V 2.821746 4.340482 173 V 2.825683 4.374270 174 V 2.868957 4.647955 175 V 2.898675 4.626143 176 V 2.926770 4.663685 177 V 2.990723 4.591565 178 V 3.155956 5.126540 179 V 4.018668 10.853956 180 V 4.174555 10.154311 181 V 4.213953 10.609872 182 V 4.268068 10.215058 183 V 4.274131 10.388646 184 V 4.414555 10.638117 185 V 4.428030 10.558970 186 V 4.560058 10.554810 187 V 4.564672 10.637063 188 V 4.712798 11.132470 189 V 5.031563 12.107938 Total kinetic energy from orbitals= 4.960157341371D+02 Exact polarizability: 96.227 0.000 87.399 6.489 0.000 78.987 Approx polarizability: 131.482 0.000 142.569 10.747 0.000 114.202 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -9.1022 -1.7095 -0.0009 -0.0008 -0.0007 6.7561 Low frequencies --- 109.2925 159.5699 236.6386 Diagonal vibrational polarizability: 12.0971644 3.4685530 9.7964662 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 109.2906 159.5679 236.6379 Red. masses -- 5.2672 2.3093 4.1919 Frc consts -- 0.0371 0.0346 0.1383 IR Inten -- 0.0515 7.8247 4.4605 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.08 0.06 -0.01 0.00 -0.04 -0.09 0.00 0.05 2 6 -0.02 -0.08 -0.06 -0.01 0.00 -0.04 -0.09 0.00 0.05 3 6 -0.06 0.03 -0.08 -0.02 0.00 0.00 -0.01 0.00 -0.11 4 6 0.06 0.03 0.08 -0.02 0.00 0.00 -0.01 0.00 -0.11 5 1 0.04 -0.14 0.11 0.00 0.00 -0.06 -0.16 0.00 0.21 6 1 -0.04 -0.14 -0.11 0.00 0.00 -0.06 -0.16 0.00 0.21 7 1 -0.12 0.03 -0.16 -0.02 0.00 -0.01 0.00 0.00 -0.12 8 1 0.12 0.03 0.16 -0.02 0.00 -0.01 0.00 0.00 -0.12 9 6 0.08 0.14 0.05 -0.04 0.00 0.00 0.21 0.00 -0.12 10 1 0.14 0.10 0.11 -0.03 -0.01 0.00 0.30 0.01 0.02 11 1 0.13 0.25 0.04 -0.03 0.01 -0.01 0.28 -0.01 -0.28 12 6 -0.08 0.14 -0.05 -0.04 0.00 0.00 0.21 0.00 -0.12 13 1 -0.13 0.25 -0.04 -0.03 -0.01 -0.01 0.28 0.01 -0.28 14 1 -0.14 0.10 -0.11 -0.03 0.01 0.00 0.30 -0.01 0.02 15 6 0.00 -0.16 0.00 0.20 0.00 -0.19 -0.06 0.00 0.10 16 1 0.00 -0.06 0.00 0.10 0.00 -0.64 -0.07 0.00 0.02 17 1 0.00 -0.42 0.00 0.66 0.00 -0.14 0.03 0.00 0.11 18 8 0.06 -0.04 -0.30 -0.04 -0.02 0.10 -0.10 -0.01 0.16 19 8 -0.06 -0.04 0.30 -0.04 0.02 0.10 -0.10 0.01 0.16 20 6 -0.02 0.03 -0.05 0.00 0.00 0.04 0.00 0.00 -0.07 21 1 -0.20 0.09 -0.06 0.02 0.02 0.03 0.14 -0.01 -0.07 22 6 0.02 0.03 0.05 0.00 0.00 0.04 0.00 0.00 -0.07 23 1 0.20 0.09 0.06 0.02 -0.02 0.03 0.14 0.01 -0.07 4 5 6 A A A Frequencies -- 250.3962 349.9548 366.8588 Red. masses -- 1.8141 2.4554 4.5031 Frc consts -- 0.0670 0.1772 0.3571 IR Inten -- 0.0722 1.3645 0.0509 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.03 -0.08 0.00 0.13 -0.03 0.17 0.01 2 6 0.01 0.03 -0.03 -0.08 0.00 0.13 0.03 0.17 -0.01 3 6 0.00 0.01 0.01 0.03 0.00 -0.07 0.09 -0.03 -0.04 4 6 0.00 0.01 -0.01 0.03 0.00 -0.07 -0.09 -0.03 0.04 5 1 -0.03 0.03 0.04 -0.26 0.00 0.48 -0.08 0.24 0.02 6 1 0.03 0.03 -0.04 -0.26 0.00 0.48 0.08 0.24 -0.02 7 1 0.01 0.01 0.02 0.04 0.00 -0.09 0.32 -0.03 -0.02 8 1 -0.01 0.01 -0.02 0.04 0.00 -0.09 -0.32 -0.03 0.02 9 6 0.17 -0.01 -0.02 -0.12 0.00 -0.06 0.02 -0.05 0.02 10 1 0.39 -0.21 0.18 -0.20 0.00 -0.19 0.11 -0.07 0.15 11 1 0.36 0.17 -0.25 -0.18 0.01 0.08 0.10 -0.02 -0.09 12 6 -0.17 -0.01 0.02 -0.12 0.00 -0.06 -0.02 -0.05 -0.02 13 1 -0.36 0.17 0.25 -0.18 -0.01 0.08 -0.10 -0.02 0.09 14 1 -0.39 -0.21 -0.18 -0.20 0.00 -0.19 -0.11 -0.07 -0.15 15 6 0.00 -0.02 0.00 0.07 0.00 0.01 0.00 0.12 0.00 16 1 0.00 -0.06 0.00 0.07 0.00 0.02 0.00 0.31 0.00 17 1 0.00 0.03 0.00 0.05 0.00 0.01 0.00 0.04 0.00 18 8 -0.04 -0.02 0.05 0.07 0.00 0.00 0.21 0.03 -0.08 19 8 0.04 -0.02 -0.05 0.07 0.00 0.00 -0.21 0.03 0.08 20 6 -0.01 0.01 -0.01 0.07 0.01 -0.03 0.05 -0.18 0.05 21 1 0.02 0.02 -0.02 0.11 0.00 -0.03 0.03 -0.28 0.09 22 6 0.01 0.01 0.01 0.07 -0.01 -0.03 -0.05 -0.18 -0.05 23 1 -0.02 0.02 0.02 0.11 0.00 -0.03 -0.03 -0.28 -0.09 7 8 9 A A A Frequencies -- 397.2791 489.1129 584.4434 Red. masses -- 4.5427 4.1549 4.1200 Frc consts -- 0.4224 0.5856 0.8292 IR Inten -- 0.4111 1.9170 0.3600 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 -0.02 0.21 0.20 0.00 0.08 0.09 0.13 0.18 2 6 0.14 -0.02 -0.21 0.20 0.00 0.08 -0.09 0.13 -0.18 3 6 0.10 -0.04 -0.10 0.17 0.02 0.00 -0.19 0.09 -0.02 4 6 -0.10 -0.04 0.10 0.17 -0.02 0.00 0.19 0.09 0.02 5 1 -0.26 0.01 0.41 0.13 0.04 0.16 0.13 -0.04 0.35 6 1 0.26 0.01 -0.41 0.13 -0.04 0.16 -0.13 -0.04 -0.35 7 1 0.02 -0.04 0.05 0.22 0.03 0.00 -0.09 0.10 0.12 8 1 -0.02 -0.04 -0.05 0.22 -0.03 0.00 0.09 0.10 -0.12 9 6 -0.03 -0.16 0.09 -0.04 0.00 0.01 0.03 -0.09 0.03 10 1 -0.02 -0.09 0.15 -0.23 0.03 -0.24 -0.14 -0.10 -0.23 11 1 -0.01 -0.17 0.05 -0.19 -0.02 0.29 -0.10 -0.10 0.28 12 6 0.03 -0.16 -0.09 -0.04 0.00 0.01 -0.03 -0.09 -0.03 13 1 0.01 -0.17 -0.05 -0.19 0.02 0.29 0.10 -0.10 -0.28 14 1 0.02 -0.09 -0.15 -0.23 -0.03 -0.24 0.14 -0.10 0.23 15 6 0.00 0.04 0.00 -0.13 0.00 -0.06 0.00 -0.06 0.00 16 1 0.00 -0.05 0.00 -0.15 0.00 -0.16 0.00 0.04 0.00 17 1 0.00 0.01 0.00 -0.02 0.00 -0.05 0.00 -0.02 0.00 18 8 -0.08 0.09 -0.04 -0.17 -0.01 0.04 0.06 -0.10 0.05 19 8 0.08 0.09 0.04 -0.17 0.01 0.04 -0.06 -0.10 -0.05 20 6 -0.09 0.09 0.04 -0.02 0.00 -0.11 0.09 0.03 0.00 21 1 -0.18 0.07 0.06 -0.03 -0.03 -0.10 0.10 0.04 0.00 22 6 0.09 0.09 -0.04 -0.02 0.00 -0.11 -0.09 0.03 0.00 23 1 0.18 0.07 -0.06 -0.03 0.03 -0.10 -0.10 0.04 0.00 10 11 12 A A A Frequencies -- 621.1108 638.8545 717.0280 Red. masses -- 3.7256 5.9225 1.5321 Frc consts -- 0.8468 1.4242 0.4641 IR Inten -- 0.3722 4.0469 37.2621 Atom AN X Y Z X Y Z X Y Z 1 6 -0.16 -0.06 0.14 -0.14 0.01 -0.07 -0.04 0.00 0.12 2 6 0.16 -0.06 -0.14 -0.14 -0.01 -0.07 -0.04 0.00 0.12 3 6 0.02 -0.03 0.13 0.03 -0.30 0.01 -0.02 0.03 0.02 4 6 -0.02 -0.03 -0.13 0.03 0.30 0.01 -0.02 -0.03 0.02 5 1 -0.31 0.02 0.33 0.03 -0.19 -0.13 0.30 0.02 -0.60 6 1 0.31 0.02 -0.33 0.03 0.19 -0.13 0.30 -0.02 -0.60 7 1 0.02 -0.03 -0.05 0.10 -0.29 0.04 -0.03 0.03 0.03 8 1 -0.02 -0.03 0.05 0.10 0.29 0.04 -0.03 -0.03 0.03 9 6 -0.01 0.11 -0.14 0.01 0.05 0.22 -0.01 -0.01 -0.05 10 1 -0.07 0.09 -0.24 -0.07 -0.07 0.04 -0.06 0.05 -0.09 11 1 -0.07 0.04 -0.08 -0.04 -0.09 0.21 -0.05 -0.01 0.04 12 6 0.01 0.11 0.14 0.01 -0.05 0.22 -0.01 0.01 -0.05 13 1 0.07 0.04 0.08 -0.04 0.09 0.21 -0.05 0.01 0.04 14 1 0.07 0.09 0.24 -0.07 0.07 0.04 -0.06 -0.05 -0.09 15 6 0.00 0.05 0.00 0.00 0.00 0.01 0.02 0.00 0.02 16 1 0.00 0.11 0.00 0.00 0.00 -0.01 0.02 0.00 0.01 17 1 0.00 0.04 0.00 0.03 0.00 0.01 0.04 0.00 0.02 18 8 0.04 -0.02 0.02 -0.02 0.00 0.03 0.01 0.01 0.01 19 8 -0.04 -0.02 -0.02 -0.02 0.00 0.03 0.01 -0.01 0.01 20 6 0.05 -0.05 -0.12 0.10 0.05 -0.21 0.02 -0.01 -0.06 21 1 0.20 0.07 -0.17 0.10 -0.19 -0.12 0.05 -0.06 -0.04 22 6 -0.05 -0.05 0.12 0.10 -0.05 -0.21 0.02 0.01 -0.06 23 1 -0.20 0.07 0.17 0.10 0.19 -0.12 0.05 0.06 -0.04 13 14 15 A A A Frequencies -- 744.0017 793.4587 797.3711 Red. masses -- 9.8958 5.1448 3.9113 Frc consts -- 3.2274 1.9084 1.4652 IR Inten -- 0.2186 5.1106 0.0242 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.00 -0.11 -0.10 -0.05 0.03 -0.01 -0.03 2 6 0.03 0.00 0.00 0.11 -0.10 0.05 0.03 0.01 -0.03 3 6 0.04 -0.04 -0.01 0.08 0.11 -0.01 -0.08 0.20 -0.02 4 6 0.04 0.04 -0.01 -0.08 0.11 0.01 -0.08 -0.20 -0.02 5 1 0.02 -0.01 0.04 -0.15 -0.03 -0.06 -0.16 0.15 0.10 6 1 0.02 0.01 0.04 0.15 -0.03 0.06 -0.16 -0.15 0.10 7 1 0.16 -0.04 -0.07 -0.22 0.11 0.06 -0.20 0.20 -0.04 8 1 0.16 0.04 -0.07 0.22 0.11 -0.06 -0.20 -0.20 -0.04 9 6 0.00 0.01 -0.03 -0.06 -0.02 -0.02 -0.03 -0.08 0.16 10 1 -0.02 0.00 -0.06 0.09 -0.05 0.19 0.08 -0.13 0.28 11 1 -0.01 0.02 -0.01 0.07 -0.07 -0.31 0.07 0.02 0.06 12 6 0.00 -0.01 -0.03 0.06 -0.02 0.02 -0.03 0.08 0.16 13 1 -0.01 -0.02 -0.01 -0.07 -0.07 0.31 0.07 -0.02 0.06 14 1 -0.02 0.00 -0.06 -0.09 -0.05 -0.19 0.08 0.13 0.28 15 6 0.18 0.00 0.16 0.00 -0.04 0.00 0.05 0.00 0.04 16 1 0.16 0.00 -0.02 0.00 0.27 0.00 0.04 0.00 0.00 17 1 0.44 0.00 0.23 0.00 0.03 0.00 0.12 0.00 0.05 18 8 -0.05 0.48 -0.04 0.18 -0.15 0.05 0.02 0.06 0.03 19 8 -0.05 -0.48 -0.04 -0.18 -0.15 -0.05 0.02 -0.06 0.03 20 6 -0.12 0.17 0.00 0.02 0.20 0.14 0.03 -0.11 -0.18 21 1 -0.03 0.05 0.05 0.00 0.16 0.18 0.17 -0.25 -0.13 22 6 -0.12 -0.17 0.00 -0.02 0.20 -0.14 0.03 0.11 -0.18 23 1 -0.03 -0.05 0.05 0.00 0.16 -0.18 0.17 0.25 -0.13 16 17 18 A A A Frequencies -- 832.7657 835.2469 870.3147 Red. masses -- 1.5259 2.6286 2.1869 Frc consts -- 0.6235 1.0804 0.9760 IR Inten -- 7.4252 4.5306 7.1576 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.01 -0.04 -0.06 0.03 -0.04 0.03 0.00 -0.03 2 6 -0.06 0.01 -0.04 0.06 0.03 0.04 0.03 0.00 -0.03 3 6 0.02 0.05 -0.02 0.00 -0.11 0.03 -0.04 -0.02 0.10 4 6 0.02 -0.05 -0.02 0.00 -0.11 -0.03 -0.04 0.02 0.10 5 1 -0.07 -0.01 -0.02 -0.14 0.20 -0.13 -0.07 -0.01 0.19 6 1 -0.07 0.01 -0.02 0.14 0.20 0.13 -0.07 0.01 0.19 7 1 0.00 0.05 -0.07 -0.03 -0.11 0.13 -0.19 -0.02 0.38 8 1 0.00 -0.05 -0.07 0.03 -0.11 -0.13 -0.19 0.02 0.38 9 6 0.10 -0.05 0.04 0.02 0.01 0.18 0.03 0.13 -0.08 10 1 -0.23 0.28 -0.22 -0.01 0.16 0.23 -0.10 0.31 -0.15 11 1 -0.19 -0.34 0.34 0.01 0.16 0.32 -0.11 -0.03 0.05 12 6 0.10 0.05 0.04 -0.02 0.01 -0.18 0.03 -0.13 -0.08 13 1 -0.19 0.34 0.34 -0.01 0.16 -0.32 -0.11 0.03 0.05 14 1 -0.23 -0.28 -0.22 0.01 0.16 -0.23 -0.10 -0.31 -0.15 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.02 16 1 0.00 0.00 -0.01 0.00 0.10 0.00 0.02 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.01 0.00 0.07 0.00 0.03 18 8 0.01 0.00 0.00 0.03 -0.04 0.03 0.02 0.02 0.01 19 8 0.01 0.00 0.00 -0.03 -0.04 -0.03 0.02 -0.02 0.01 20 6 -0.02 0.00 0.03 0.06 0.06 -0.09 -0.02 -0.10 -0.06 21 1 0.01 0.08 0.00 0.15 0.24 -0.17 -0.01 -0.28 0.02 22 6 -0.02 0.00 0.03 -0.06 0.06 0.09 -0.02 0.10 -0.06 23 1 0.01 -0.08 0.00 -0.15 0.24 0.17 -0.01 0.28 0.02 19 20 21 A A A Frequencies -- 952.4197 962.5328 964.1261 Red. masses -- 2.2593 2.4479 1.3996 Frc consts -- 1.2075 1.3362 0.7665 IR Inten -- 14.9592 0.2372 0.0042 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.02 0.08 0.14 0.04 0.07 0.09 0.00 -0.07 2 6 -0.07 -0.02 -0.08 0.14 -0.04 0.07 -0.09 0.00 0.07 3 6 0.08 0.04 -0.02 -0.13 -0.11 -0.05 0.03 -0.01 0.01 4 6 -0.08 0.04 0.02 -0.13 0.11 -0.05 -0.03 -0.01 -0.01 5 1 0.35 -0.22 -0.19 0.14 0.05 0.10 -0.20 -0.08 0.62 6 1 -0.35 -0.22 0.19 0.14 -0.05 0.10 0.20 -0.08 -0.62 7 1 0.25 0.05 -0.02 -0.41 -0.12 -0.24 0.10 0.00 0.05 8 1 -0.25 0.05 0.02 -0.41 0.12 -0.24 -0.10 0.00 -0.05 9 6 -0.05 -0.01 0.02 0.01 -0.08 0.01 -0.04 0.01 0.02 10 1 0.04 0.00 0.17 -0.09 0.07 -0.04 0.05 0.02 0.15 11 1 0.03 -0.06 -0.18 -0.06 -0.37 -0.10 0.03 0.01 -0.12 12 6 0.05 -0.01 -0.02 0.01 0.08 0.01 0.04 0.01 -0.02 13 1 -0.03 -0.06 0.18 -0.06 0.37 -0.10 -0.03 0.01 0.12 14 1 -0.04 0.00 -0.17 -0.09 -0.07 -0.04 -0.05 0.02 -0.15 15 6 0.00 0.15 0.00 0.04 0.00 0.03 0.00 0.00 0.00 16 1 0.00 0.26 0.00 0.04 0.00 0.03 0.00 0.00 0.00 17 1 0.00 0.07 0.00 0.02 0.00 0.02 0.00 -0.02 0.00 18 8 -0.01 -0.07 0.00 0.01 -0.02 -0.01 -0.01 0.00 0.00 19 8 0.01 -0.07 0.00 0.01 0.02 -0.01 0.01 0.00 0.00 20 6 -0.01 0.00 -0.12 -0.02 0.01 -0.01 0.02 0.01 -0.02 21 1 -0.07 0.18 -0.19 -0.02 -0.02 0.01 0.04 0.05 -0.03 22 6 0.01 0.00 0.12 -0.02 -0.01 -0.01 -0.02 0.01 0.02 23 1 0.07 0.18 0.19 -0.02 0.02 0.01 -0.04 0.05 0.03 22 23 24 A A A Frequencies -- 987.5904 999.4881 1025.1723 Red. masses -- 2.7319 4.8962 4.5444 Frc consts -- 1.5699 2.8818 2.8140 IR Inten -- 37.0446 16.5813 10.8214 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.02 -0.11 0.02 -0.01 -0.02 -0.09 -0.09 -0.05 2 6 0.06 -0.02 0.11 0.02 0.01 -0.02 0.09 -0.09 0.05 3 6 -0.05 0.08 -0.05 0.03 0.01 0.01 0.04 0.25 -0.01 4 6 0.05 0.08 0.05 0.03 -0.01 0.01 -0.04 0.25 0.01 5 1 -0.29 0.11 0.16 -0.04 0.04 0.02 -0.07 -0.13 -0.05 6 1 0.29 0.11 -0.16 -0.04 -0.04 0.02 0.07 -0.13 0.05 7 1 -0.20 0.08 -0.12 0.29 0.01 -0.03 0.11 0.25 -0.13 8 1 0.20 0.08 0.12 0.29 -0.01 -0.03 -0.11 0.25 0.13 9 6 0.07 -0.04 0.02 0.00 0.01 0.00 0.00 -0.07 0.12 10 1 -0.08 -0.07 -0.23 0.00 -0.06 -0.03 -0.01 -0.10 0.08 11 1 -0.04 -0.06 0.21 0.01 0.07 0.01 0.02 -0.13 0.04 12 6 -0.07 -0.04 -0.02 0.00 -0.01 0.00 0.00 -0.07 -0.12 13 1 0.04 -0.06 -0.21 0.01 -0.07 0.01 -0.02 -0.13 -0.04 14 1 0.08 -0.07 0.23 0.00 0.06 -0.03 0.01 -0.10 -0.08 15 6 0.00 0.21 0.00 0.25 0.00 0.21 0.00 -0.14 0.00 16 1 0.00 0.30 0.00 0.26 0.00 0.25 0.00 -0.31 0.00 17 1 0.00 0.13 0.00 0.21 0.00 0.20 0.00 -0.13 0.00 18 8 -0.03 -0.08 -0.02 0.05 -0.15 0.01 -0.01 0.09 0.01 19 8 0.03 -0.08 0.02 0.05 0.15 0.01 0.01 0.09 -0.01 20 6 -0.09 -0.05 -0.05 -0.25 0.09 -0.12 0.14 -0.08 -0.11 21 1 -0.27 -0.01 -0.06 -0.33 0.06 -0.10 0.30 -0.20 -0.07 22 6 0.09 -0.05 0.05 -0.25 -0.09 -0.12 -0.14 -0.08 0.11 23 1 0.27 -0.01 0.06 -0.33 -0.06 -0.10 -0.30 -0.20 0.07 25 26 27 A A A Frequencies -- 1029.8098 1052.1483 1066.6720 Red. masses -- 2.4747 2.1470 3.1893 Frc consts -- 1.5463 1.4003 2.1380 IR Inten -- 8.0642 1.0819 11.8222 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.01 0.03 0.00 -0.04 0.03 -0.04 0.02 0.02 2 6 0.04 -0.01 0.03 0.00 -0.04 -0.03 0.04 0.02 -0.02 3 6 -0.08 0.05 -0.07 0.01 0.05 0.16 -0.10 0.00 0.02 4 6 -0.08 -0.05 -0.07 -0.01 0.05 -0.16 0.10 0.00 -0.02 5 1 -0.06 0.20 -0.06 0.10 -0.18 0.05 -0.09 0.17 -0.10 6 1 -0.06 -0.20 -0.06 -0.10 -0.18 -0.05 0.09 0.17 0.10 7 1 -0.04 0.04 0.00 0.02 0.06 0.54 -0.35 -0.01 0.01 8 1 -0.04 -0.04 0.00 -0.02 0.06 -0.54 0.35 -0.01 -0.01 9 6 0.01 0.18 0.06 0.02 0.02 0.07 -0.12 0.00 0.01 10 1 -0.01 0.36 0.14 -0.01 0.12 0.09 0.12 -0.06 0.33 11 1 -0.03 0.15 0.10 0.02 0.11 0.14 0.07 0.08 -0.30 12 6 0.01 -0.18 0.06 -0.02 0.02 -0.07 0.12 0.00 -0.01 13 1 -0.03 -0.15 0.10 -0.02 0.11 -0.14 -0.07 0.08 0.30 14 1 -0.01 -0.36 0.14 0.01 0.12 -0.09 -0.12 -0.06 -0.33 15 6 0.01 0.00 0.00 0.00 0.05 0.00 0.00 0.16 0.00 16 1 0.02 0.00 0.04 0.00 -0.01 0.00 0.00 -0.06 0.00 17 1 -0.04 0.00 -0.01 0.00 0.07 0.00 0.00 -0.10 0.00 18 8 -0.02 -0.02 -0.01 0.00 -0.01 -0.02 -0.11 -0.05 -0.07 19 8 -0.02 0.02 -0.01 0.00 -0.01 0.02 0.11 -0.05 0.07 20 6 0.05 0.10 -0.01 -0.07 -0.05 0.07 0.16 -0.05 0.07 21 1 0.12 0.41 -0.13 -0.09 -0.17 0.12 -0.02 -0.05 0.06 22 6 0.05 -0.10 -0.01 0.07 -0.05 -0.07 -0.16 -0.05 -0.07 23 1 0.12 -0.41 -0.13 0.09 -0.17 -0.12 0.02 -0.05 -0.06 28 29 30 A A A Frequencies -- 1092.5913 1117.5017 1138.1739 Red. masses -- 2.8445 2.7902 2.1707 Frc consts -- 2.0007 2.0529 1.6568 IR Inten -- 24.3557 12.6036 130.2651 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.03 0.00 0.03 0.01 -0.02 -0.01 -0.01 2 6 0.01 0.01 -0.03 0.00 0.03 -0.01 -0.02 0.01 -0.01 3 6 -0.06 0.03 0.16 -0.09 0.01 0.01 0.02 0.01 0.01 4 6 -0.06 -0.03 0.16 0.09 0.01 -0.01 0.02 -0.01 0.01 5 1 -0.18 0.17 0.05 -0.03 0.08 -0.01 0.13 -0.27 0.08 6 1 -0.18 -0.17 0.05 0.03 0.08 0.01 0.13 0.27 0.08 7 1 0.26 0.04 0.24 -0.40 0.00 0.04 -0.29 0.01 0.15 8 1 0.26 -0.04 0.24 0.40 0.00 -0.04 -0.29 -0.01 0.15 9 6 -0.02 -0.10 -0.07 -0.12 0.00 0.02 0.00 -0.02 -0.01 10 1 -0.02 0.11 0.08 0.10 -0.12 0.27 0.02 -0.14 -0.07 11 1 -0.04 -0.34 -0.21 0.07 0.09 -0.27 0.01 0.06 0.06 12 6 -0.02 0.10 -0.07 0.12 0.00 -0.02 0.00 0.02 -0.01 13 1 -0.04 0.34 -0.21 -0.07 0.09 0.27 0.01 -0.06 0.06 14 1 -0.02 -0.11 0.08 -0.10 -0.12 -0.27 0.02 0.14 -0.07 15 6 0.02 0.00 -0.01 0.00 -0.10 0.00 0.07 0.00 0.19 16 1 0.03 0.00 0.07 0.00 0.04 0.00 -0.04 0.00 -0.24 17 1 -0.10 0.00 -0.03 0.00 0.11 0.00 0.40 0.00 0.21 18 8 -0.04 -0.02 0.00 0.07 0.04 0.05 -0.09 -0.03 -0.09 19 8 -0.04 0.02 0.00 -0.07 0.04 -0.05 -0.09 0.03 -0.09 20 6 0.11 0.13 -0.06 -0.15 -0.04 -0.12 0.08 -0.04 0.02 21 1 0.00 0.18 -0.08 -0.13 -0.22 -0.04 0.02 0.27 -0.11 22 6 0.11 -0.13 -0.06 0.15 -0.04 0.12 0.08 0.04 0.02 23 1 0.00 -0.18 -0.08 0.13 -0.22 0.04 0.02 -0.27 -0.11 31 32 33 A A A Frequencies -- 1155.0888 1169.3513 1191.2042 Red. masses -- 1.2975 1.0812 2.0012 Frc consts -- 1.0199 0.8711 1.6730 IR Inten -- 26.5294 8.3613 111.0218 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.01 0.00 -0.02 0.00 -0.01 0.01 0.00 2 6 0.00 -0.02 0.01 0.00 0.02 0.00 -0.01 -0.01 0.00 3 6 0.01 -0.02 -0.03 -0.01 0.02 0.02 0.02 -0.01 -0.02 4 6 0.01 0.02 -0.03 -0.01 -0.02 0.02 0.02 0.01 -0.02 5 1 -0.22 0.43 -0.14 0.16 -0.30 0.08 -0.05 0.10 -0.04 6 1 -0.22 -0.43 -0.14 0.16 0.30 0.08 -0.05 -0.10 -0.04 7 1 0.24 -0.02 -0.02 0.15 0.02 -0.32 0.00 -0.01 -0.09 8 1 0.24 0.02 -0.02 0.15 -0.02 -0.32 0.00 0.01 -0.09 9 6 0.00 0.01 0.01 -0.02 0.01 -0.01 0.00 0.00 0.00 10 1 0.00 0.05 0.04 0.01 0.34 0.25 0.01 0.04 0.04 11 1 -0.01 -0.11 -0.08 -0.01 0.01 -0.02 0.00 0.04 0.04 12 6 0.00 -0.01 0.01 -0.02 -0.01 -0.01 0.00 0.00 0.00 13 1 -0.01 0.11 -0.08 -0.01 -0.01 -0.02 0.00 -0.04 0.04 14 1 0.00 -0.05 0.04 0.01 -0.34 0.25 0.01 -0.04 0.04 15 6 -0.02 0.00 0.09 -0.01 0.00 0.03 0.21 0.00 -0.04 16 1 -0.11 0.00 -0.26 -0.04 0.00 -0.09 0.36 0.00 0.62 17 1 0.29 0.00 0.12 0.09 0.00 0.04 -0.49 0.00 -0.13 18 8 -0.02 -0.01 -0.04 -0.01 -0.01 -0.01 -0.11 0.00 -0.02 19 8 -0.02 0.01 -0.04 -0.01 0.01 -0.01 -0.11 0.00 -0.02 20 6 0.02 -0.04 0.03 0.02 0.01 0.00 0.05 -0.05 0.03 21 1 -0.04 -0.23 0.11 -0.07 -0.23 0.10 -0.07 -0.18 0.08 22 6 0.02 0.04 0.03 0.02 -0.01 0.00 0.05 0.05 0.03 23 1 -0.04 0.23 0.11 -0.07 0.23 0.10 -0.07 0.18 0.08 34 35 36 A A A Frequencies -- 1208.3866 1219.2472 1268.6864 Red. masses -- 1.2854 1.0611 1.1823 Frc consts -- 1.1059 0.9294 1.1212 IR Inten -- 3.3841 0.0095 0.1984 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 -0.02 0.00 0.00 0.00 -0.02 -0.01 -0.01 2 6 0.00 -0.04 -0.02 0.00 0.00 0.00 0.02 -0.01 0.01 3 6 -0.01 -0.02 0.07 0.00 0.00 0.00 -0.04 0.01 0.01 4 6 -0.01 0.02 0.07 0.00 0.00 0.00 0.04 0.01 -0.01 5 1 -0.13 0.21 -0.02 0.00 0.00 0.00 -0.02 -0.02 -0.01 6 1 -0.13 -0.21 -0.02 0.00 0.00 0.00 0.02 -0.02 0.01 7 1 -0.20 -0.03 -0.31 0.00 0.00 0.04 0.34 0.01 -0.06 8 1 -0.20 0.03 -0.31 0.00 0.00 -0.04 -0.34 0.01 0.06 9 6 0.03 -0.03 -0.04 0.00 0.00 0.00 -0.07 0.00 0.01 10 1 0.01 -0.02 -0.05 0.01 0.01 0.01 0.04 -0.39 -0.10 11 1 0.02 0.40 0.34 0.00 0.00 0.01 0.04 0.40 0.13 12 6 0.03 0.03 -0.04 0.00 0.00 0.00 0.07 0.00 -0.01 13 1 0.02 -0.40 0.34 0.00 0.00 -0.01 -0.04 0.40 -0.13 14 1 0.01 0.02 -0.05 -0.01 0.01 -0.01 -0.04 -0.39 0.10 15 6 -0.02 0.00 0.01 0.00 -0.03 0.00 0.00 -0.01 0.00 16 1 -0.03 0.00 -0.05 0.00 0.71 0.00 0.00 0.03 0.00 17 1 0.06 0.00 0.02 0.00 -0.69 0.00 0.00 -0.01 0.00 18 8 0.00 -0.01 0.00 -0.02 0.02 0.02 0.00 0.00 0.00 19 8 0.00 0.01 0.00 0.02 0.02 -0.02 0.00 0.00 0.00 20 6 0.02 0.03 -0.01 0.00 0.00 0.00 -0.01 0.00 0.03 21 1 -0.06 -0.05 0.02 -0.02 -0.07 0.03 -0.05 0.15 -0.03 22 6 0.02 -0.03 -0.01 0.00 0.00 0.00 0.01 0.00 -0.03 23 1 -0.06 0.05 0.02 0.02 -0.07 -0.03 0.05 0.15 0.03 37 38 39 A A A Frequencies -- 1289.1732 1303.4489 1326.1217 Red. masses -- 1.4869 1.6397 1.2620 Frc consts -- 1.4560 1.6413 1.3076 IR Inten -- 3.0144 0.5971 0.2785 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 0.00 0.01 0.02 0.01 -0.02 -0.03 0.00 2 6 -0.03 -0.03 0.00 -0.01 0.02 -0.01 0.02 -0.03 0.00 3 6 0.11 -0.02 0.02 -0.02 0.00 0.11 -0.08 0.01 -0.01 4 6 0.11 0.02 0.02 0.02 0.00 -0.11 0.08 0.01 0.01 5 1 -0.08 0.14 -0.07 0.04 -0.04 0.02 -0.11 0.13 -0.05 6 1 -0.08 -0.14 -0.07 -0.04 -0.04 -0.02 0.11 0.13 0.05 7 1 -0.27 -0.03 -0.08 -0.04 -0.02 -0.53 0.33 0.02 0.14 8 1 -0.27 0.03 -0.08 0.04 -0.02 0.53 -0.33 0.02 -0.14 9 6 -0.04 -0.02 -0.01 0.01 0.02 0.09 0.01 0.01 -0.01 10 1 0.03 0.30 0.31 -0.03 -0.10 -0.05 0.00 0.21 0.11 11 1 0.00 -0.10 -0.15 0.02 -0.27 -0.17 -0.01 -0.23 -0.15 12 6 -0.04 0.02 -0.01 -0.01 0.02 -0.09 -0.01 0.01 0.01 13 1 0.00 0.10 -0.15 -0.02 -0.27 0.17 0.01 -0.23 0.15 14 1 0.03 -0.30 0.31 0.03 -0.10 0.05 0.00 0.21 -0.11 15 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 16 1 0.00 0.00 0.00 0.00 0.06 0.00 0.00 -0.11 0.00 17 1 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 -0.10 0.00 18 8 0.01 0.02 0.02 0.00 0.00 0.00 0.02 0.02 0.02 19 8 0.01 -0.02 0.02 0.00 0.00 0.00 -0.02 0.02 -0.02 20 6 -0.02 -0.06 -0.02 -0.05 -0.02 0.06 0.01 -0.03 0.02 21 1 -0.19 0.29 -0.16 0.11 0.23 -0.04 -0.33 0.26 -0.09 22 6 -0.02 0.06 -0.02 0.05 -0.02 -0.06 -0.01 -0.03 -0.02 23 1 -0.19 -0.29 -0.16 -0.11 0.23 0.04 0.33 0.26 0.09 40 41 42 A A A Frequencies -- 1338.2117 1348.1795 1372.8899 Red. masses -- 1.3027 1.3190 1.6614 Frc consts -- 1.3745 1.4125 1.8450 IR Inten -- 0.7120 0.0030 0.3684 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.04 -0.01 0.03 -0.02 0.01 -0.02 0.01 -0.01 2 6 0.02 0.04 0.01 -0.03 -0.02 -0.01 -0.02 -0.01 -0.01 3 6 0.05 0.01 -0.01 0.04 -0.01 -0.05 0.09 0.05 0.01 4 6 -0.05 0.01 0.01 -0.04 -0.01 0.05 0.09 -0.05 0.01 5 1 0.13 -0.22 0.07 -0.07 0.15 -0.04 -0.03 0.03 -0.03 6 1 -0.13 -0.22 -0.07 0.07 0.15 0.04 -0.03 -0.03 -0.03 7 1 -0.34 0.00 0.04 -0.14 0.00 0.35 -0.47 0.04 0.00 8 1 0.34 0.00 -0.04 0.14 0.00 -0.35 -0.47 -0.04 0.00 9 6 0.00 -0.02 -0.03 0.00 0.07 0.06 -0.01 0.05 0.02 10 1 0.02 0.05 0.05 -0.03 -0.37 -0.29 0.00 -0.08 -0.06 11 1 -0.01 0.15 0.12 0.00 -0.18 -0.17 -0.01 -0.19 -0.20 12 6 0.00 -0.02 0.03 0.00 0.07 -0.06 -0.01 -0.05 0.02 13 1 0.01 0.15 -0.12 0.00 -0.18 0.17 -0.01 0.19 -0.20 14 1 -0.02 0.05 -0.05 0.03 -0.37 0.29 0.00 0.08 -0.06 15 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 16 1 0.00 -0.13 0.00 0.00 -0.05 0.00 -0.02 0.00 -0.04 17 1 0.00 -0.18 0.00 0.00 -0.07 0.00 -0.01 0.00 0.00 18 8 0.02 0.02 0.02 0.00 0.01 0.00 -0.01 -0.02 -0.01 19 8 -0.02 0.02 -0.02 0.00 0.01 0.00 -0.01 0.02 -0.01 20 6 0.01 -0.07 0.03 0.01 -0.03 0.01 0.00 0.12 0.00 21 1 -0.13 0.43 -0.17 0.07 0.14 -0.06 0.06 -0.34 0.19 22 6 -0.01 -0.07 -0.03 -0.01 -0.03 -0.01 0.00 -0.12 0.00 23 1 0.13 0.43 0.17 -0.07 0.14 0.06 0.06 0.34 0.19 43 44 45 A A A Frequencies -- 1379.6279 1394.4732 1397.2940 Red. masses -- 1.2491 1.4869 1.3181 Frc consts -- 1.4007 1.7035 1.5162 IR Inten -- 8.2751 0.2830 1.3803 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.07 -0.03 0.04 0.01 -0.01 0.01 2 6 0.00 0.01 0.00 -0.07 -0.03 -0.04 0.01 0.01 0.01 3 6 -0.02 0.03 0.02 0.07 0.01 0.06 -0.01 0.00 -0.08 4 6 -0.02 -0.03 0.02 -0.07 0.01 -0.06 -0.01 0.00 -0.08 5 1 0.00 -0.02 0.00 -0.10 0.26 -0.05 0.02 -0.02 0.00 6 1 0.00 0.02 0.00 0.10 0.26 0.05 0.02 0.02 0.00 7 1 0.03 0.03 -0.21 -0.12 0.00 -0.19 -0.08 0.01 0.43 8 1 0.03 -0.03 -0.21 0.12 0.00 0.19 -0.08 -0.01 0.43 9 6 0.01 0.06 0.02 0.01 -0.01 0.01 0.00 -0.06 -0.01 10 1 -0.02 -0.20 -0.21 -0.02 -0.08 -0.07 0.03 0.11 0.15 11 1 -0.01 -0.13 -0.10 0.01 0.10 0.10 -0.01 0.14 0.19 12 6 0.01 -0.06 0.02 -0.01 -0.01 -0.01 0.00 0.06 -0.01 13 1 -0.01 0.13 -0.10 -0.01 0.10 -0.10 -0.01 -0.14 0.19 14 1 -0.02 0.20 -0.21 0.02 -0.08 0.07 0.03 -0.11 0.15 15 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 16 1 -0.02 0.00 -0.03 0.00 -0.20 0.00 -0.02 0.00 -0.04 17 1 0.00 0.00 0.00 0.00 -0.17 0.00 -0.01 0.00 0.00 18 8 0.01 0.02 0.02 0.02 0.01 0.03 0.01 0.00 0.01 19 8 0.01 -0.02 0.02 -0.02 0.01 -0.03 0.01 0.00 0.01 20 6 0.06 -0.02 -0.01 0.06 0.02 -0.02 0.03 0.05 0.00 21 1 -0.57 0.06 -0.04 -0.51 -0.13 0.05 -0.42 -0.14 0.09 22 6 0.06 0.02 -0.01 -0.06 0.02 0.02 0.03 -0.05 0.00 23 1 -0.57 -0.06 -0.04 0.51 -0.13 -0.05 -0.42 0.14 0.09 46 47 48 A A A Frequencies -- 1410.5437 1458.0967 1523.1319 Red. masses -- 1.4969 1.2766 1.0745 Frc consts -- 1.7548 1.5991 1.4687 IR Inten -- 0.5755 9.2594 1.1217 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.06 -0.04 0.01 0.00 0.01 0.00 0.00 0.00 2 6 0.08 0.06 0.04 -0.01 0.00 -0.01 0.00 0.00 0.00 3 6 -0.02 -0.05 0.00 0.02 0.00 0.01 0.00 0.00 0.01 4 6 0.02 -0.05 0.00 -0.02 0.00 -0.01 0.00 0.00 -0.01 5 1 0.20 -0.42 0.11 -0.01 0.02 0.00 -0.01 0.01 0.00 6 1 -0.20 -0.42 -0.11 0.01 0.02 0.00 0.01 0.01 0.00 7 1 0.05 -0.05 0.01 -0.05 0.00 0.00 0.00 0.01 -0.01 8 1 -0.05 -0.05 -0.01 0.05 0.00 0.00 0.00 0.01 0.01 9 6 0.00 0.04 0.03 0.00 0.00 0.00 0.00 0.04 -0.04 10 1 -0.01 -0.16 -0.11 0.00 -0.01 -0.01 0.32 -0.24 0.28 11 1 -0.01 -0.16 -0.11 0.00 -0.01 0.00 -0.29 -0.27 0.32 12 6 0.00 0.04 -0.03 0.00 0.00 0.00 0.00 0.04 0.04 13 1 0.01 -0.16 0.11 0.00 -0.01 0.00 0.29 -0.27 -0.32 14 1 0.01 -0.16 0.11 0.00 -0.01 0.01 -0.32 -0.24 -0.28 15 6 0.00 0.00 0.00 0.00 -0.12 0.00 0.00 0.00 0.00 16 1 0.00 -0.08 0.00 0.00 0.62 0.00 0.00 0.00 0.00 17 1 0.00 -0.01 0.00 0.00 0.71 0.00 0.00 0.01 0.00 18 8 0.00 0.00 0.01 -0.03 0.01 -0.02 0.00 0.00 0.00 19 8 0.00 0.00 -0.01 0.03 0.01 0.02 0.00 0.00 0.00 20 6 0.05 0.04 -0.03 0.05 -0.02 0.01 0.00 0.00 0.00 21 1 -0.35 -0.20 0.07 -0.18 0.08 -0.03 0.01 0.00 0.00 22 6 -0.05 0.04 0.03 -0.05 -0.02 -0.01 0.00 0.00 0.00 23 1 0.35 -0.20 -0.07 0.18 0.08 0.03 -0.01 0.00 0.00 49 50 51 A A A Frequencies -- 1540.9174 1590.5933 1688.6067 Red. masses -- 1.0979 1.0941 5.7209 Frc consts -- 1.5359 1.6310 9.6110 IR Inten -- 6.4806 4.9328 1.0689 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.05 0.46 -0.02 2 6 0.00 0.01 0.00 0.00 0.00 0.00 -0.05 -0.46 -0.02 3 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.06 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.06 0.00 5 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.37 -0.12 0.19 6 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.37 0.12 0.19 7 1 -0.01 0.00 0.03 0.00 0.00 0.00 0.25 0.07 0.13 8 1 -0.01 0.00 0.03 0.00 0.00 0.00 0.25 -0.07 0.13 9 6 0.00 -0.04 0.05 0.00 0.01 -0.01 0.00 0.01 0.01 10 1 -0.32 0.24 -0.27 0.05 -0.03 0.04 -0.04 0.00 -0.05 11 1 0.29 0.26 -0.31 -0.05 -0.05 0.04 0.04 0.01 -0.06 12 6 0.00 0.04 0.05 0.00 -0.01 -0.01 0.00 -0.01 0.01 13 1 0.29 -0.26 -0.31 -0.05 0.05 0.04 0.04 -0.01 -0.06 14 1 -0.32 -0.24 -0.27 0.05 0.03 0.04 -0.04 0.00 -0.05 15 6 -0.01 0.00 -0.01 -0.07 0.00 -0.05 0.00 0.00 0.00 16 1 0.02 0.00 0.11 0.13 0.00 0.67 0.00 0.00 0.00 17 1 0.11 0.00 0.02 0.70 0.00 0.07 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 20 6 0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.01 0.00 21 1 -0.03 0.00 0.00 -0.01 0.00 0.01 -0.04 -0.03 0.00 22 6 0.01 0.00 0.00 0.01 0.00 0.00 0.01 -0.01 0.00 23 1 -0.03 0.00 0.00 -0.01 0.00 0.01 -0.04 0.03 0.00 52 53 54 A A A Frequencies -- 2982.3983 3066.3938 3068.2403 Red. masses -- 1.0700 1.0607 1.0959 Frc consts -- 5.6073 5.8763 6.0787 IR Inten -- 101.8249 16.5052 90.0670 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 -0.12 0.00 0.00 0.02 0.00 8 1 0.00 0.00 0.00 0.00 -0.12 0.00 0.00 -0.02 0.00 9 6 0.00 0.00 0.00 0.00 -0.03 0.04 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.40 0.17 -0.26 0.02 0.01 -0.01 11 1 -0.01 0.00 -0.01 -0.40 0.16 -0.19 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 -0.03 -0.04 0.00 0.00 0.00 13 1 -0.01 0.00 -0.01 0.40 0.16 0.19 0.00 0.00 0.00 14 1 0.00 0.00 0.00 -0.40 0.17 0.26 0.02 -0.01 -0.01 15 6 0.00 0.00 -0.07 0.00 0.00 0.00 -0.08 0.00 0.04 16 1 0.18 0.00 -0.07 0.00 0.00 0.00 0.94 0.00 -0.24 17 1 -0.14 0.00 0.97 0.00 0.00 0.00 0.01 0.00 -0.17 18 8 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 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 21 1 0.00 0.01 0.01 0.00 0.03 0.07 0.00 0.04 0.10 22 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 23 1 0.00 -0.01 0.01 0.00 0.03 -0.07 0.00 -0.04 0.10 55 56 57 A A A Frequencies -- 3073.4879 3076.0756 3087.0897 Red. masses -- 1.0872 1.0625 1.0869 Frc consts -- 6.0511 5.9232 6.1027 IR Inten -- 1.7478 33.6993 75.0411 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 4 6 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 0.02 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 7 1 0.00 0.12 0.00 0.00 0.21 0.00 0.00 0.29 -0.01 8 1 0.00 0.12 0.00 0.00 -0.21 0.00 0.00 -0.29 -0.01 9 6 0.00 0.00 0.01 0.00 -0.03 0.04 0.00 0.01 -0.01 10 1 0.06 0.03 -0.04 0.38 0.16 -0.24 -0.09 -0.04 0.06 11 1 -0.06 0.02 -0.03 -0.40 0.16 -0.19 0.07 -0.03 0.04 12 6 0.00 0.00 -0.01 0.00 0.03 0.04 0.00 -0.01 -0.01 13 1 0.06 0.02 0.03 -0.40 -0.16 -0.19 0.07 0.03 0.04 14 1 -0.06 0.03 0.04 0.38 -0.16 -0.24 -0.09 0.04 0.06 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 16 1 0.00 0.00 0.00 -0.05 0.00 0.01 -0.14 0.00 0.03 17 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 18 8 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 6 0.00 0.02 0.05 0.00 0.00 0.00 0.00 -0.02 -0.05 21 1 -0.01 -0.26 -0.64 0.00 0.02 0.04 0.01 0.24 0.57 22 6 0.00 0.02 -0.05 0.00 0.00 0.00 0.00 0.02 -0.05 23 1 0.01 -0.26 0.64 0.00 -0.02 0.04 0.01 -0.24 0.57 58 59 60 A A A Frequencies -- 3095.8752 3099.6192 3100.3872 Red. masses -- 1.0860 1.1067 1.0877 Frc consts -- 6.1325 6.2645 6.1600 IR Inten -- 81.2331 0.1986 5.4712 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 4 6 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.05 0.00 5 1 -0.04 -0.03 -0.02 0.00 0.00 0.00 0.03 0.03 0.02 6 1 0.04 -0.03 0.02 0.00 0.00 0.00 0.03 -0.03 0.02 7 1 -0.02 0.68 -0.01 0.00 0.03 0.00 -0.02 0.61 -0.01 8 1 0.02 0.68 0.01 0.00 0.03 0.00 -0.02 -0.61 -0.01 9 6 0.00 0.00 0.01 -0.07 0.00 0.00 0.00 0.01 -0.01 10 1 0.05 0.02 -0.03 0.37 0.17 -0.25 -0.09 -0.04 0.06 11 1 -0.08 0.03 -0.04 0.43 -0.18 0.22 0.11 -0.04 0.05 12 6 0.00 0.00 -0.01 0.07 0.00 0.00 0.00 -0.01 -0.01 13 1 0.08 0.03 0.04 -0.43 -0.18 -0.22 0.11 0.04 0.05 14 1 -0.05 0.02 0.03 -0.37 0.17 0.25 -0.09 0.04 0.06 15 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 -0.01 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 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 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.02 21 1 0.00 0.05 0.13 0.00 0.00 0.01 0.00 -0.12 -0.29 22 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.02 23 1 0.00 0.05 -0.13 0.00 0.00 -0.01 0.00 0.12 -0.29 61 62 63 A A A Frequencies -- 3119.0331 3183.2191 3205.5097 Red. masses -- 1.1058 1.0856 1.1017 Frc consts -- 6.3383 6.4815 6.6695 IR Inten -- 41.4642 8.3750 31.6063 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.04 -0.03 -0.02 -0.05 -0.04 -0.02 2 6 0.00 0.00 0.00 0.04 -0.03 0.02 -0.05 0.04 -0.02 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.52 0.39 0.26 0.52 0.40 0.26 6 1 0.00 0.00 0.00 -0.52 0.39 -0.26 0.52 -0.40 0.26 7 1 0.00 0.00 0.00 0.00 0.05 0.00 0.00 -0.04 0.00 8 1 0.00 0.00 0.00 0.00 0.05 0.00 0.00 0.04 0.00 9 6 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.38 0.17 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.42 -0.18 0.21 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.42 0.18 0.21 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.38 -0.17 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 18 8 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.01 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 ------------------- - 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 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 6 and mass 12.00000 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 -- 897.206191528.167581667.70460 X 0.99994 0.00000 0.01113 Y 0.00000 1.00000 0.00000 Z -0.01113 0.00000 0.99994 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09654 0.05668 0.05194 Rotational constants (GHZ): 2.01151 1.18098 1.08217 Zero-point vibrational energy 525833.7 (Joules/Mol) 125.67726 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 157.24 229.58 340.47 360.26 503.51 (Kelvin) 527.83 571.60 703.72 840.88 893.64 919.17 1031.64 1070.45 1141.61 1147.24 1198.16 1201.73 1252.19 1370.32 1384.87 1387.16 1420.92 1438.04 1474.99 1481.66 1513.80 1534.70 1571.99 1607.83 1637.58 1661.91 1682.43 1713.87 1738.60 1754.22 1825.35 1854.83 1875.37 1907.99 1925.39 1939.73 1975.28 1984.97 2006.33 2010.39 2029.46 2097.87 2191.44 2217.03 2288.51 2429.53 4291.00 4411.85 4414.51 4422.06 4425.78 4441.63 4454.27 4459.66 4460.76 4487.59 4579.94 4612.01 Zero-point correction= 0.200279 (Hartree/Particle) Thermal correction to Energy= 0.208324 Thermal correction to Enthalpy= 0.209269 Thermal correction to Gibbs Free Energy= 0.167558 Sum of electronic and zero-point Energies= -500.384601 Sum of electronic and thermal Energies= -500.376556 Sum of electronic and thermal Enthalpies= -500.375611 Sum of electronic and thermal Free Energies= -500.417322 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 130.726 33.758 87.787 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.215 Vibrational 128.948 27.796 17.604 Vibration 1 0.606 1.942 3.281 Vibration 2 0.621 1.892 2.555 Vibration 3 0.656 1.785 1.828 Vibration 4 0.663 1.762 1.728 Vibration 5 0.727 1.575 1.166 Vibration 6 0.740 1.540 1.093 Vibration 7 0.764 1.476 0.973 Vibration 8 0.845 1.274 0.686 Vibration 9 0.941 1.065 0.477 Q Log10(Q) Ln(Q) Total Bot 0.848894D-77 -77.071147 -177.462873 Total V=0 0.112413D+16 15.050816 34.655784 Vib (Bot) 0.212734D-90 -90.672163 -208.780372 Vib (Bot) 1 0.187429D+01 0.272837 0.628231 Vib (Bot) 2 0.126712D+01 0.102819 0.236750 Vib (Bot) 3 0.829873D+00 -0.080988 -0.186482 Vib (Bot) 4 0.779305D+00 -0.108292 -0.249352 Vib (Bot) 5 0.527225D+00 -0.278004 -0.640127 Vib (Bot) 6 0.497326D+00 -0.303359 -0.698510 Vib (Bot) 7 0.449534D+00 -0.347237 -0.799543 Vib (Bot) 8 0.339256D+00 -0.469473 -1.081002 Vib (Bot) 9 0.259569D+00 -0.585747 -1.348732 Vib (V=0) 0.281708D+02 1.449799 3.338285 Vib (V=0) 1 0.243984D+01 0.387361 0.891932 Vib (V=0) 2 0.186221D+01 0.270028 0.621762 Vib (V=0) 3 0.146886D+01 0.166980 0.384487 Vib (V=0) 4 0.142591D+01 0.154093 0.354813 Vib (V=0) 5 0.122661D+01 0.088708 0.204257 Vib (V=0) 6 0.120522D+01 0.081066 0.186661 Vib (V=0) 7 0.117237D+01 0.069065 0.159027 Vib (V=0) 8 0.110423D+01 0.043060 0.099149 Vib (V=0) 9 0.106336D+01 0.026681 0.061435 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.541299D+06 5.733438 13.201728 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000069604 -0.000046108 0.000038222 2 6 0.000069598 0.000046110 0.000038220 3 6 -0.000071498 -0.000033032 -0.000026936 4 6 -0.000071512 0.000033033 -0.000026936 5 1 0.000000678 -0.000008629 -0.000004479 6 1 0.000000679 0.000008627 -0.000004479 7 1 0.000000217 -0.000013138 0.000003837 8 1 0.000000219 0.000013136 0.000003836 9 6 -0.000002764 0.000059598 0.000021860 10 1 0.000010239 -0.000010826 0.000020261 11 1 -0.000042932 -0.000008718 -0.000009743 12 6 -0.000002765 -0.000059598 0.000021860 13 1 -0.000042932 0.000008718 -0.000009743 14 1 0.000010239 0.000010827 0.000020261 15 6 0.000225070 0.000000010 0.000207065 16 1 -0.000093790 -0.000000002 -0.000026105 17 1 -0.000059542 0.000000000 -0.000115536 18 8 -0.000072073 -0.000089349 -0.000084627 19 8 -0.000072065 0.000089343 -0.000084616 20 6 0.000053159 -0.000088843 -0.000018787 21 1 0.000019514 0.000013402 0.000027678 22 6 0.000053140 0.000088842 -0.000018791 23 1 0.000019517 -0.000013403 0.000027678 ------------------------------------------------------------------- Cartesian Forces: Max 0.000225070 RMS 0.000057739 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000109198 RMS 0.000024756 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 --- 0.00335 0.00346 0.00384 0.01035 0.01352 Eigenvalues --- 0.01988 0.02283 0.02450 0.02762 0.03440 Eigenvalues --- 0.03850 0.04036 0.04108 0.04338 0.04516 Eigenvalues --- 0.04587 0.04915 0.05683 0.06117 0.06571 Eigenvalues --- 0.06856 0.06870 0.07966 0.08248 0.08581 Eigenvalues --- 0.08624 0.08875 0.09559 0.09872 0.10192 Eigenvalues --- 0.10742 0.11118 0.11253 0.11538 0.12616 Eigenvalues --- 0.17421 0.18023 0.19608 0.19862 0.22191 Eigenvalues --- 0.23013 0.23851 0.24771 0.25539 0.26824 Eigenvalues --- 0.27085 0.29636 0.30007 0.31823 0.32071 Eigenvalues --- 0.33358 0.33479 0.33692 0.33889 0.33935 Eigenvalues --- 0.34032 0.34179 0.34439 0.35085 0.35946 Eigenvalues --- 0.36041 0.39404 0.53351 Angle between quadratic step and forces= 72.21 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00054469 RMS(Int)= 0.00000044 Iteration 2 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53133 0.00001 0.00000 0.00006 0.00006 2.53139 R2 2.86231 -0.00009 0.00000 -0.00032 -0.00032 2.86200 R3 2.05391 0.00001 0.00000 0.00002 0.00002 2.05393 R4 2.86231 -0.00009 0.00000 -0.00032 -0.00032 2.86200 R5 2.05391 0.00001 0.00000 0.00002 0.00002 2.05393 R6 2.06750 -0.00001 0.00000 -0.00003 -0.00003 2.06746 R7 2.93675 0.00003 0.00000 0.00011 0.00011 2.93687 R8 2.93125 0.00005 0.00000 0.00021 0.00021 2.93146 R9 2.06750 -0.00001 0.00000 -0.00003 -0.00003 2.06746 R10 2.93675 0.00003 0.00000 0.00011 0.00011 2.93687 R11 2.93125 0.00005 0.00000 0.00021 0.00021 2.93146 R12 2.06835 0.00001 0.00000 0.00003 0.00003 2.06838 R13 2.06900 -0.00004 0.00000 -0.00008 -0.00008 2.06892 R14 2.93779 -0.00003 0.00000 -0.00027 -0.00027 2.93752 R15 2.06900 -0.00004 0.00000 -0.00008 -0.00008 2.06892 R16 2.06835 0.00001 0.00000 0.00003 0.00003 2.06838 R17 2.07300 -0.00009 0.00000 -0.00037 -0.00037 2.07262 R18 2.08389 -0.00011 0.00000 -0.00044 -0.00044 2.08345 R19 2.66896 0.00009 0.00000 0.00040 0.00040 2.66936 R20 2.66896 0.00009 0.00000 0.00040 0.00040 2.66936 R21 2.69872 -0.00005 0.00000 -0.00019 -0.00019 2.69854 R22 2.69872 -0.00005 0.00000 -0.00019 -0.00019 2.69854 R23 2.06806 -0.00003 0.00000 -0.00011 -0.00011 2.06795 R24 2.93782 0.00007 0.00000 0.00040 0.00040 2.93822 R25 2.06806 -0.00003 0.00000 -0.00011 -0.00011 2.06795 A1 1.99683 0.00001 0.00000 0.00000 0.00000 1.99683 A2 2.16223 0.00000 0.00000 0.00002 0.00002 2.16225 A3 2.12402 -0.00001 0.00000 -0.00001 -0.00001 2.12401 A4 1.99683 0.00001 0.00000 0.00000 0.00000 1.99683 A5 2.16223 0.00000 0.00000 0.00002 0.00002 2.16225 A6 2.12402 -0.00001 0.00000 -0.00001 -0.00001 2.12401 A7 1.96767 0.00000 0.00000 0.00003 0.00003 1.96770 A8 1.88609 -0.00002 0.00000 -0.00003 -0.00003 1.88607 A9 1.85622 0.00000 0.00000 -0.00011 -0.00011 1.85611 A10 1.93285 0.00000 0.00000 -0.00012 -0.00012 1.93273 A11 1.91867 -0.00002 0.00000 -0.00005 -0.00005 1.91862 A12 1.89965 0.00004 0.00000 0.00030 0.00030 1.89995 A13 1.96767 0.00000 0.00000 0.00003 0.00003 1.96770 A14 1.88609 -0.00002 0.00000 -0.00003 -0.00003 1.88607 A15 1.85622 0.00000 0.00000 -0.00011 -0.00011 1.85611 A16 1.93285 0.00000 0.00000 -0.00012 -0.00012 1.93273 A17 1.91867 -0.00002 0.00000 -0.00005 -0.00005 1.91862 A18 1.89965 0.00004 0.00000 0.00030 0.00030 1.89995 A19 1.90204 0.00001 0.00000 0.00004 0.00004 1.90208 A20 1.90258 -0.00001 0.00000 -0.00007 -0.00007 1.90250 A21 1.91090 0.00000 0.00000 0.00000 0.00000 1.91089 A22 1.86676 -0.00001 0.00000 -0.00030 -0.00030 1.86646 A23 1.93619 0.00000 0.00000 0.00011 0.00011 1.93630 A24 1.94434 0.00002 0.00000 0.00022 0.00022 1.94456 A25 1.91090 0.00000 0.00000 0.00000 0.00000 1.91089 A26 1.90258 -0.00001 0.00000 -0.00007 -0.00007 1.90250 A27 1.90204 0.00001 0.00000 0.00004 0.00004 1.90208 A28 1.94434 0.00002 0.00000 0.00022 0.00022 1.94456 A29 1.93619 0.00000 0.00000 0.00011 0.00011 1.93630 A30 1.86676 -0.00001 0.00000 -0.00030 -0.00030 1.86646 A31 1.90873 0.00006 0.00000 0.00086 0.00086 1.90958 A32 1.90358 -0.00001 0.00000 -0.00016 -0.00016 1.90341 A33 1.90358 -0.00001 0.00000 -0.00016 -0.00016 1.90341 A34 1.92852 -0.00002 0.00000 -0.00014 -0.00014 1.92838 A35 1.92852 -0.00002 0.00000 -0.00014 -0.00014 1.92838 A36 1.89054 0.00000 0.00000 -0.00026 -0.00026 1.89027 A37 1.90431 -0.00002 0.00000 -0.00030 -0.00030 1.90401 A38 1.90431 -0.00002 0.00000 -0.00030 -0.00030 1.90401 A39 1.98784 0.00001 0.00000 0.00041 0.00041 1.98825 A40 1.91033 0.00001 0.00000 -0.00003 -0.00003 1.91030 A41 1.91156 -0.00002 0.00000 -0.00014 -0.00014 1.91142 A42 1.86952 -0.00002 0.00000 -0.00019 -0.00019 1.86932 A43 1.83114 0.00002 0.00000 -0.00001 -0.00001 1.83113 A44 1.95306 0.00000 0.00000 -0.00004 -0.00004 1.95302 A45 1.98784 0.00001 0.00000 0.00041 0.00041 1.98825 A46 1.91156 -0.00002 0.00000 -0.00014 -0.00014 1.91142 A47 1.91033 0.00001 0.00000 -0.00003 -0.00003 1.91030 A48 1.83114 0.00002 0.00000 -0.00001 -0.00001 1.83113 A49 1.86952 -0.00002 0.00000 -0.00019 -0.00019 1.86932 A50 1.95306 0.00000 0.00000 -0.00004 -0.00004 1.95302 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.12611 0.00000 0.00000 -0.00018 -0.00018 -3.12629 D3 3.12611 0.00000 0.00000 0.00018 0.00018 3.12629 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -3.13291 0.00000 0.00000 -0.00013 -0.00013 -3.13305 D6 1.00824 0.00001 0.00000 0.00003 0.00003 1.00827 D7 -1.02903 -0.00002 0.00000 -0.00025 -0.00025 -1.02928 D8 0.02378 0.00000 0.00000 -0.00031 -0.00031 0.02348 D9 -2.11824 0.00001 0.00000 -0.00015 -0.00015 -2.11840 D10 2.12767 -0.00002 0.00000 -0.00043 -0.00043 2.12724 D11 3.13291 0.00000 0.00000 0.00013 0.00013 3.13305 D12 -1.00824 -0.00001 0.00000 -0.00003 -0.00003 -1.00827 D13 1.02903 0.00002 0.00000 0.00025 0.00025 1.02928 D14 -0.02378 0.00000 0.00000 0.00031 0.00031 -0.02348 D15 2.11824 -0.00001 0.00000 0.00015 0.00015 2.11840 D16 -2.12767 0.00002 0.00000 0.00043 0.00043 -2.12724 D17 0.95634 0.00000 0.00000 0.00002 0.00002 0.95636 D18 3.08730 0.00001 0.00000 0.00025 0.00025 3.08754 D19 -1.16425 0.00000 0.00000 -0.00013 -0.00013 -1.16438 D20 3.11948 -0.00001 0.00000 -0.00004 -0.00004 3.11944 D21 -1.03275 0.00000 0.00000 0.00018 0.00018 -1.03256 D22 0.99890 -0.00001 0.00000 -0.00020 -0.00020 0.99870 D23 -1.05258 -0.00001 0.00000 0.00001 0.00001 -1.05257 D24 1.07838 0.00001 0.00000 0.00024 0.00024 1.07862 D25 3.11002 -0.00001 0.00000 -0.00014 -0.00014 3.10988 D26 -3.01928 -0.00002 0.00000 -0.00030 -0.00030 -3.01958 D27 -0.97519 0.00000 0.00000 -0.00015 -0.00015 -0.97534 D28 1.17198 -0.00001 0.00000 -0.00030 -0.00030 1.17167 D29 1.12870 -0.00001 0.00000 -0.00024 -0.00024 1.12847 D30 -3.11039 0.00000 0.00000 -0.00009 -0.00009 -3.11048 D31 -0.96322 0.00000 0.00000 -0.00024 -0.00024 -0.96346 D32 -0.99110 -0.00002 0.00000 -0.00024 -0.00024 -0.99134 D33 1.05299 -0.00001 0.00000 -0.00009 -0.00009 1.05290 D34 -3.08303 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IT FLOURISHETH IN EVERY SOIL. MARTIN FARQUHAR TUPPER Job cpu time: 0 days 0 hours 13 minutes 6.0 seconds. File lengths (MBytes): RWF= 101 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 17 17:02:11 2017.