Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7160. 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 06-Feb-2018 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 2\exo\xlt15exoproduct_dpt2.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=noeigen freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultr afine pop=full gfprint ---------------------------------------------------------------------- 1/11=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; 1/11=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; 1/11=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 0.69313 0.77225 1.42427 C 0.79303 1.30238 -0.02961 C 0.79298 -1.30239 -0.02932 C 0.69319 -0.77195 1.42444 H 1.53958 1.15958 2.01712 H -0.22578 1.16701 1.89366 H 1.5398 -1.15908 2.01721 H -0.22558 -1.16669 1.89409 C 2.02134 0.67094 -0.65899 H 2.80179 1.30811 -1.04283 C 2.02137 -0.67112 -0.6588 H 2.80177 -1.3084 -1.04251 H 0.81859 -2.4092 -0.04009 H 0.81868 2.40919 -0.04065 C -0.41742 -0.77889 -0.85068 H -0.45552 -1.23106 -1.86016 C -0.41751 0.77876 -0.85079 H -0.45558 1.23072 -1.86037 O -1.67518 1.15775 -0.25157 O -1.67531 -1.15774 -0.25161 C -2.29438 -0.00005 0.33639 H -3.3495 0.00007 0.02724 H -2.11866 0.00012 1.42127 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5507 estimate D2E/DX2 ! ! R2 R(1,4) 1.5442 estimate D2E/DX2 ! ! R3 R(1,5) 1.1036 estimate D2E/DX2 ! ! R4 R(1,6) 1.1048 estimate D2E/DX2 ! ! R5 R(2,9) 1.5178 estimate D2E/DX2 ! ! R6 R(2,14) 1.1072 estimate D2E/DX2 ! ! R7 R(2,17) 1.5537 estimate D2E/DX2 ! ! R8 R(3,4) 1.5507 estimate D2E/DX2 ! ! R9 R(3,11) 1.5178 estimate D2E/DX2 ! ! R10 R(3,13) 1.1072 estimate D2E/DX2 ! ! R11 R(3,15) 1.5536 estimate D2E/DX2 ! ! R12 R(4,7) 1.1036 estimate D2E/DX2 ! ! R13 R(4,8) 1.1048 estimate D2E/DX2 ! ! R14 R(9,10) 1.0782 estimate D2E/DX2 ! ! R15 R(9,11) 1.3421 estimate D2E/DX2 ! ! R16 R(11,12) 1.0781 estimate D2E/DX2 ! ! R17 R(15,16) 1.1068 estimate D2E/DX2 ! ! R18 R(15,17) 1.5576 estimate D2E/DX2 ! ! R19 R(15,20) 1.4439 estimate D2E/DX2 ! ! R20 R(17,18) 1.1068 estimate D2E/DX2 ! ! R21 R(17,19) 1.4438 estimate D2E/DX2 ! ! R22 R(19,21) 1.4386 estimate D2E/DX2 ! ! R23 R(20,21) 1.4385 estimate D2E/DX2 ! ! R24 R(21,22) 1.0995 estimate D2E/DX2 ! ! R25 R(21,23) 1.099 estimate D2E/DX2 ! ! A1 A(2,1,4) 109.9963 estimate D2E/DX2 ! ! A2 A(2,1,5) 109.5266 estimate D2E/DX2 ! ! A3 A(2,1,6) 109.2543 estimate D2E/DX2 ! ! A4 A(4,1,5) 110.5414 estimate D2E/DX2 ! ! A5 A(4,1,6) 110.9344 estimate D2E/DX2 ! ! A6 A(5,1,6) 106.5166 estimate D2E/DX2 ! ! A7 A(1,2,9) 107.3788 estimate D2E/DX2 ! ! A8 A(1,2,14) 110.646 estimate D2E/DX2 ! ! A9 A(1,2,17) 109.2764 estimate D2E/DX2 ! ! A10 A(9,2,14) 113.1423 estimate D2E/DX2 ! ! A11 A(9,2,17) 105.7338 estimate D2E/DX2 ! ! A12 A(14,2,17) 110.4685 estimate D2E/DX2 ! ! A13 A(4,3,11) 107.3745 estimate D2E/DX2 ! ! A14 A(4,3,13) 110.6436 estimate D2E/DX2 ! ! A15 A(4,3,15) 109.2827 estimate D2E/DX2 ! ! A16 A(11,3,13) 113.1427 estimate D2E/DX2 ! ! A17 A(11,3,15) 105.7315 estimate D2E/DX2 ! ! A18 A(13,3,15) 110.4708 estimate D2E/DX2 ! ! A19 A(1,4,3) 109.996 estimate D2E/DX2 ! ! A20 A(1,4,7) 110.5405 estimate D2E/DX2 ! ! A21 A(1,4,8) 110.9356 estimate D2E/DX2 ! ! A22 A(3,4,7) 109.5222 estimate D2E/DX2 ! ! A23 A(3,4,8) 109.2582 estimate D2E/DX2 ! ! A24 A(7,4,8) 106.517 estimate D2E/DX2 ! ! A25 A(2,9,10) 119.1819 estimate D2E/DX2 ! ! A26 A(2,9,11) 114.5818 estimate D2E/DX2 ! ! A27 A(10,9,11) 126.2297 estimate D2E/DX2 ! ! A28 A(3,11,9) 114.5796 estimate D2E/DX2 ! ! A29 A(3,11,12) 119.1818 estimate D2E/DX2 ! ! A30 A(9,11,12) 126.2321 estimate D2E/DX2 ! ! A31 A(3,15,16) 111.7995 estimate D2E/DX2 ! ! A32 A(3,15,17) 109.6963 estimate D2E/DX2 ! ! A33 A(3,15,20) 111.7755 estimate D2E/DX2 ! ! A34 A(16,15,17) 114.1094 estimate D2E/DX2 ! ! A35 A(16,15,20) 103.9602 estimate D2E/DX2 ! ! A36 A(17,15,20) 105.2106 estimate D2E/DX2 ! ! A37 A(2,17,15) 109.6904 estimate D2E/DX2 ! ! A38 A(2,17,18) 111.7955 estimate D2E/DX2 ! ! A39 A(2,17,19) 111.7702 estimate D2E/DX2 ! ! A40 A(15,17,18) 114.1058 estimate D2E/DX2 ! ! A41 A(15,17,19) 105.22 estimate D2E/DX2 ! ! A42 A(18,17,19) 103.971 estimate D2E/DX2 ! ! A43 A(17,19,21) 109.4694 estimate D2E/DX2 ! ! A44 A(15,20,21) 109.4733 estimate D2E/DX2 ! ! A45 A(19,21,20) 107.1818 estimate D2E/DX2 ! ! A46 A(19,21,22) 107.3396 estimate D2E/DX2 ! ! A47 A(19,21,23) 109.5421 estimate D2E/DX2 ! ! A48 A(20,21,22) 107.3466 estimate D2E/DX2 ! ! A49 A(20,21,23) 109.5618 estimate D2E/DX2 ! ! A50 A(22,21,23) 115.5314 estimate D2E/DX2 ! ! D1 D(4,1,2,9) -54.7058 estimate D2E/DX2 ! ! D2 D(4,1,2,14) -178.6237 estimate D2E/DX2 ! ! D3 D(4,1,2,17) 59.5286 estimate D2E/DX2 ! ! D4 D(5,1,2,9) 66.9781 estimate D2E/DX2 ! ! D5 D(5,1,2,14) -56.9399 estimate D2E/DX2 ! ! D6 D(5,1,2,17) -178.7875 estimate D2E/DX2 ! ! D7 D(6,1,2,9) -176.7016 estimate D2E/DX2 ! ! D8 D(6,1,2,14) 59.3805 estimate D2E/DX2 ! ! D9 D(6,1,2,17) -62.4671 estimate D2E/DX2 ! ! D10 D(2,1,4,3) -0.0059 estimate D2E/DX2 ! ! D11 D(2,1,4,7) 121.0651 estimate D2E/DX2 ! ! D12 D(2,1,4,8) -121.0039 estimate D2E/DX2 ! ! D13 D(5,1,4,3) -121.083 estimate D2E/DX2 ! ! D14 D(5,1,4,7) -0.0121 estimate D2E/DX2 ! ! D15 D(5,1,4,8) 117.919 estimate D2E/DX2 ! ! D16 D(6,1,4,3) 120.9866 estimate D2E/DX2 ! ! D17 D(6,1,4,7) -117.9424 estimate D2E/DX2 ! ! D18 D(6,1,4,8) -0.0114 estimate D2E/DX2 ! ! D19 D(1,2,9,10) -121.6171 estimate D2E/DX2 ! ! D20 D(1,2,9,11) 57.5047 estimate D2E/DX2 ! ! D21 D(14,2,9,10) 0.7647 estimate D2E/DX2 ! ! D22 D(14,2,9,11) 179.8865 estimate D2E/DX2 ! ! D23 D(17,2,9,10) 121.7961 estimate D2E/DX2 ! ! D24 D(17,2,9,11) -59.0821 estimate D2E/DX2 ! ! D25 D(1,2,17,15) -59.3444 estimate D2E/DX2 ! ! D26 D(1,2,17,18) 173.0454 estimate D2E/DX2 ! ! D27 D(1,2,17,19) 56.9614 estimate D2E/DX2 ! ! D28 D(9,2,17,15) 55.9502 estimate D2E/DX2 ! ! D29 D(9,2,17,18) -71.66 estimate D2E/DX2 ! ! D30 D(9,2,17,19) 172.256 estimate D2E/DX2 ! ! D31 D(14,2,17,15) 178.7011 estimate D2E/DX2 ! ! D32 D(14,2,17,18) 51.0908 estimate D2E/DX2 ! ! D33 D(14,2,17,19) -64.9932 estimate D2E/DX2 ! ! D34 D(11,3,4,1) 54.716 estimate D2E/DX2 ! ! D35 D(11,3,4,7) -66.9638 estimate D2E/DX2 ! ! D36 D(11,3,4,8) 176.7156 estimate D2E/DX2 ! ! D37 D(13,3,4,1) 178.63 estimate D2E/DX2 ! ! D38 D(13,3,4,7) 56.9502 estimate D2E/DX2 ! ! D39 D(13,3,4,8) -59.3704 estimate D2E/DX2 ! ! D40 D(15,3,4,1) -59.5167 estimate D2E/DX2 ! ! D41 D(15,3,4,7) 178.8035 estimate D2E/DX2 ! ! D42 D(15,3,4,8) 62.4829 estimate D2E/DX2 ! ! D43 D(4,3,11,9) -57.5141 estimate D2E/DX2 ! ! D44 D(4,3,11,12) 121.616 estimate D2E/DX2 ! ! D45 D(13,3,11,9) -179.8901 estimate D2E/DX2 ! ! D46 D(13,3,11,12) -0.76 estimate D2E/DX2 ! ! D47 D(15,3,11,9) 59.0768 estimate D2E/DX2 ! ! D48 D(15,3,11,12) -121.793 estimate D2E/DX2 ! ! D49 D(4,3,15,16) -173.0465 estimate D2E/DX2 ! ! D50 D(4,3,15,17) 59.331 estimate D2E/DX2 ! ! D51 D(4,3,15,20) -56.9701 estimate D2E/DX2 ! ! D52 D(11,3,15,16) 71.6621 estimate D2E/DX2 ! ! D53 D(11,3,15,17) -55.9605 estimate D2E/DX2 ! ! D54 D(11,3,15,20) -172.2615 estimate D2E/DX2 ! ! D55 D(13,3,15,16) -51.0891 estimate D2E/DX2 ! ! D56 D(13,3,15,17) -178.7117 estimate D2E/DX2 ! ! D57 D(13,3,15,20) 64.9872 estimate D2E/DX2 ! ! D58 D(2,9,11,3) 0.0049 estimate D2E/DX2 ! ! D59 D(2,9,11,12) -179.0536 estimate D2E/DX2 ! ! D60 D(10,9,11,3) 179.0543 estimate D2E/DX2 ! ! D61 D(10,9,11,12) -0.0042 estimate D2E/DX2 ! ! D62 D(3,15,17,2) 0.0079 estimate D2E/DX2 ! ! D63 D(3,15,17,18) 126.3179 estimate D2E/DX2 ! ! D64 D(3,15,17,19) -120.3633 estimate D2E/DX2 ! ! D65 D(16,15,17,2) -126.315 estimate D2E/DX2 ! ! D66 D(16,15,17,18) -0.005 estimate D2E/DX2 ! ! D67 D(16,15,17,19) 113.3138 estimate D2E/DX2 ! ! D68 D(20,15,17,2) 120.3831 estimate D2E/DX2 ! ! D69 D(20,15,17,18) -113.3069 estimate D2E/DX2 ! ! D70 D(20,15,17,19) 0.0119 estimate D2E/DX2 ! ! D71 D(3,15,20,21) 107.7346 estimate D2E/DX2 ! ! D72 D(16,15,20,21) -131.5102 estimate D2E/DX2 ! ! D73 D(17,15,20,21) -11.2596 estimate D2E/DX2 ! ! D74 D(2,17,19,21) -107.7515 estimate D2E/DX2 ! ! D75 D(15,17,19,21) 11.2385 estimate D2E/DX2 ! ! D76 D(18,17,19,21) 131.4942 estimate D2E/DX2 ! ! D77 D(17,19,21,20) -18.4855 estimate D2E/DX2 ! ! D78 D(17,19,21,22) -133.5398 estimate D2E/DX2 ! ! D79 D(17,19,21,23) 100.3069 estimate D2E/DX2 ! ! D80 D(15,20,21,19) 18.4943 estimate D2E/DX2 ! ! D81 D(15,20,21,22) 133.5439 estimate D2E/DX2 ! ! D82 D(15,20,21,23) -100.2853 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.693133 0.772248 1.424273 2 6 0 0.793030 1.302379 -0.029605 3 6 0 0.792975 -1.302386 -0.029324 4 6 0 0.693189 -0.771951 1.424443 5 1 0 1.539577 1.159584 2.017119 6 1 0 -0.225778 1.167006 1.893662 7 1 0 1.539800 -1.159083 2.017206 8 1 0 -0.225581 -1.166689 1.894092 9 6 0 2.021344 0.670935 -0.658991 10 1 0 2.801788 1.308110 -1.042830 11 6 0 2.021366 -0.671117 -0.658804 12 1 0 2.801774 -1.308404 -1.042508 13 1 0 0.818592 -2.409201 -0.040092 14 1 0 0.818683 2.409187 -0.040648 15 6 0 -0.417421 -0.778889 -0.850684 16 1 0 -0.455524 -1.231057 -1.860164 17 6 0 -0.417511 0.778760 -0.850790 18 1 0 -0.455579 1.230724 -1.860365 19 8 0 -1.675180 1.157750 -0.251573 20 8 0 -1.675312 -1.157740 -0.251609 21 6 0 -2.294382 -0.000053 0.336394 22 1 0 -3.349496 0.000072 0.027237 23 1 0 -2.118662 0.000120 1.421274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550735 0.000000 3 C 2.535157 2.604765 0.000000 4 C 1.544199 2.535166 1.550728 0.000000 5 H 1.103614 2.183301 3.287345 2.190540 0.000000 6 H 1.104788 2.180654 3.291448 2.196411 1.769682 7 H 2.190537 3.287232 2.183247 1.103626 2.318667 8 H 2.196416 3.291576 2.180688 1.104774 2.922749 9 C 2.472731 1.517763 2.408187 2.861226 2.762687 10 H 3.289403 2.249837 3.446333 3.854903 3.313386 11 C 2.861244 2.408192 1.517791 2.472679 3.277827 12 H 3.854930 3.446333 2.249856 3.289340 4.128610 13 H 3.504529 3.711683 1.107164 2.200267 4.181885 14 H 2.200301 1.107160 3.711679 3.504551 2.513086 15 C 2.968970 2.543824 1.553622 2.531740 3.976407 16 H 4.014993 3.365729 2.217163 3.509838 4.972818 17 C 2.531696 1.553683 2.543865 2.969014 3.492867 18 H 3.509784 2.217170 3.365746 4.015014 4.361260 19 O 2.926769 2.482388 3.491912 3.484530 3.934670 20 O 3.484676 3.492017 2.482493 2.927077 4.566468 21 C 3.271876 3.370816 3.370696 3.271889 4.343827 22 H 4.346356 4.342782 4.342771 4.346436 5.404362 23 H 2.915884 3.504123 3.504053 2.915923 3.883568 6 7 8 9 10 6 H 0.000000 7 H 2.922879 0.000000 8 H 2.333695 1.769685 0.000000 9 C 3.436813 3.277633 3.865717 0.000000 10 H 4.220077 4.128374 4.890307 1.078155 0.000000 11 C 3.865674 2.762435 3.436807 1.342052 2.161914 12 H 4.890278 3.313114 4.220021 2.161929 2.616514 13 H 4.197543 2.513048 2.524916 3.364058 4.330930 14 H 2.524969 4.181785 4.197689 2.202331 2.479807 15 C 3.369669 3.492858 2.778666 2.843644 3.841327 16 H 4.460347 4.361249 3.761842 3.345933 4.210165 17 C 2.778401 3.976393 3.369864 2.448760 3.268176 18 H 3.761594 4.972753 4.460542 2.809237 3.359284 19 O 2.588993 4.566308 3.479689 3.750636 4.548839 20 O 3.479624 3.935031 2.589562 4.144307 5.172124 21 C 2.840111 4.343896 2.840317 4.479566 5.439163 22 H 3.821373 5.404520 3.821691 5.455904 6.379209 23 H 2.273276 3.883714 2.273490 4.681575 5.656277 11 12 13 14 15 11 C 0.000000 12 H 1.078147 0.000000 13 H 2.202364 2.479839 0.000000 14 H 3.364051 4.330919 4.818388 0.000000 15 C 2.448697 3.268088 2.200615 3.513964 0.000000 16 H 2.809232 3.359246 2.514768 4.264460 1.106778 17 C 2.843787 3.841459 3.514012 2.200636 1.557649 18 H 3.346043 4.210274 4.264500 2.514734 2.249323 19 O 4.144278 5.172099 4.357380 2.798202 2.385679 20 O 3.750738 4.548903 2.798294 4.357463 1.443852 21 C 4.479557 5.439114 3.954282 3.954462 2.353449 22 H 5.455942 6.379231 4.814778 4.814786 3.158257 23 H 4.681572 5.656249 4.070366 4.070481 2.943275 16 17 18 19 20 16 H 0.000000 17 C 2.249366 0.000000 18 H 2.461781 1.106780 0.000000 19 O 3.127543 1.443754 2.020139 0.000000 20 O 2.020076 2.385605 3.127396 2.315490 0.000000 21 C 3.117954 2.353423 3.117973 1.438619 1.438483 22 H 3.667838 3.158136 3.667738 2.054577 2.054550 23 H 3.879389 2.943207 3.879354 2.082114 2.082243 21 22 23 21 C 0.000000 22 H 1.099474 0.000000 23 H 1.099019 1.859648 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 0.693133 0.772248 1.424273 2 6 0 0.793030 1.302379 -0.029605 3 6 0 0.792975 -1.302386 -0.029324 4 6 0 0.693189 -0.771951 1.424443 5 1 0 1.539577 1.159584 2.017119 6 1 0 -0.225778 1.167006 1.893662 7 1 0 1.539800 -1.159083 2.017206 8 1 0 -0.225581 -1.166689 1.894092 9 6 0 2.021344 0.670935 -0.658991 10 1 0 2.801788 1.308110 -1.042830 11 6 0 2.021366 -0.671117 -0.658804 12 1 0 2.801774 -1.308404 -1.042508 13 1 0 0.818592 -2.409201 -0.040092 14 1 0 0.818683 2.409187 -0.040648 15 6 0 -0.417421 -0.778889 -0.850684 16 1 0 -0.455524 -1.231057 -1.860164 17 6 0 -0.417511 0.778760 -0.850790 18 1 0 -0.455579 1.230724 -1.860365 19 8 0 -1.675180 1.157750 -0.251573 20 8 0 -1.675312 -1.157740 -0.251609 21 6 0 -2.294382 -0.000053 0.336394 22 1 0 -3.349496 0.000072 0.027237 23 1 0 -2.118662 0.000120 1.421274 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9948092 1.1849744 1.0822452 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 1.309831628162 1.459337118340 2.691485931509 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 1.309831628162 1.459337118340 2.691485931509 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 1.309831628162 1.459337118340 2.691485931509 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 1.309831628162 1.459337118340 2.691485931509 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 1.498609594383 2.461139523887 -0.055945319119 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 1.498609594383 2.461139523887 -0.055945319119 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 1.498609594383 2.461139523887 -0.055945319119 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 1.498609594383 2.461139523887 -0.055945319119 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 1.498505685368 -2.461152966640 -0.055414306075 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 1.498505685368 -2.461152966640 -0.055414306075 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 1.498505685368 -2.461152966640 -0.055414306075 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 1.498505685368 -2.461152966640 -0.055414306075 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 1.309937468193 -1.458776086336 2.691807184951 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 1.309937468193 -1.458776086336 2.691807184951 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 1.309937468193 -1.458776086336 2.691807184951 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 1.309937468193 -1.458776086336 2.691807184951 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 2.909378971131 2.191296088171 3.811802510486 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 2.909378971131 2.191296088171 3.811802510486 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 -0.426658506263 2.205321617960 3.578502591298 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 -0.426658506263 2.205321617960 3.578502591298 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 21 S 3 bf 65 - 65 2.909800403134 -2.190349535186 3.811966916659 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 2.909800403134 -2.190349535186 3.811966916659 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 -0.426286206990 -2.204722809722 3.579315173535 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 -0.426286206990 -2.204722809722 3.579315173535 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 25 S 6 bf 69 - 69 3.819786665856 1.267883307857 -1.245312490991 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 3.819786665856 1.267883307857 -1.245312490991 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 3.819786665856 1.267883307857 -1.245312490991 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 28 D 1 bf 78 - 83 3.819786665856 1.267883307857 -1.245312490991 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 29 S 3 bf 84 - 84 5.294612081569 2.471969564346 -1.970663080112 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 5.294612081569 2.471969564346 -1.970663080112 0.1612777588D+00 0.1000000000D+01 Atom C11 Shell 31 S 6 bf 86 - 86 3.819828253187 -1.268227428234 -1.244959112204 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C11 Shell 32 SP 3 bf 87 - 90 3.819828253187 -1.268227428234 -1.244959112204 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C11 Shell 33 SP 1 bf 91 - 94 3.819828253187 -1.268227428234 -1.244959112204 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 34 D 1 bf 95 - 100 3.819828253187 -1.268227428234 -1.244959112204 0.8000000000D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 5.294585651443 -2.472525318516 -1.970054588297 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 5.294585651443 -2.472525318516 -1.970054588297 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 1.546914810729 -4.552730196155 -0.075762877074 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 1.546914810729 -4.552730196155 -0.075762877074 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 1.547086727855 4.552703525829 -0.076813564804 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 1.547086727855 4.552703525829 -0.076813564804 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 -0.788811272182 -1.471887017299 -1.607559762582 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 -0.788811272182 -1.471887017299 -1.607559762582 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 -0.788811272182 -1.471887017299 -1.607559762582 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 -0.788811272182 -1.471887017299 -1.607559762582 0.8000000000D+00 0.1000000000D+01 Atom H16 Shell 45 S 3 bf 122 - 122 -0.860815502523 -2.326360703732 -3.515200499208 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 46 S 1 bf 123 - 123 -0.860815502523 -2.326360703732 -3.515200499208 0.1612777588D+00 0.1000000000D+01 Atom C17 Shell 47 S 6 bf 124 - 124 -0.788981363036 1.471643003864 -1.607760073552 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C17 Shell 48 SP 3 bf 125 - 128 -0.788981363036 1.471643003864 -1.607760073552 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C17 Shell 49 SP 1 bf 129 - 132 -0.788981363036 1.471643003864 -1.607760073552 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 50 D 1 bf 133 - 138 -0.788981363036 1.471643003864 -1.607760073552 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 51 S 3 bf 139 - 139 -0.860919461960 2.325731185408 -3.515580334160 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 52 S 1 bf 140 - 140 -0.860919461960 2.325731185408 -3.515580334160 0.1612777588D+00 0.1000000000D+01 Atom O19 Shell 53 S 6 bf 141 - 141 -3.165631342628 2.187830298450 -0.475404049383 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 -3.165631342628 2.187830298450 -0.475404049383 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 -3.165631342628 2.187830298450 -0.475404049383 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O19 Shell 56 D 1 bf 150 - 155 -3.165631342628 2.187830298450 -0.475404049383 0.8000000000D+00 0.1000000000D+01 Atom O20 Shell 57 S 6 bf 156 - 156 -3.165880763433 -2.187811664987 -0.475472079524 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O20 Shell 58 SP 3 bf 157 - 160 -3.165880763433 -2.187811664987 -0.475472079524 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O20 Shell 59 SP 1 bf 161 - 164 -3.165880763433 -2.187811664987 -0.475472079524 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O20 Shell 60 D 1 bf 165 - 170 -3.165880763433 -2.187811664987 -0.475472079524 0.8000000000D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 -4.335753532040 -0.000100293546 0.635692555791 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C21 Shell 62 SP 3 bf 172 - 175 -4.335753532040 -0.000100293546 0.635692555791 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C21 Shell 63 SP 1 bf 176 - 179 -4.335753532040 -0.000100293546 0.635692555791 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 -4.335753532040 -0.000100293546 0.635692555791 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 -6.329630031015 0.000135911720 0.051470493727 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 -6.329630031015 0.000135911720 0.051470493727 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 -4.003690855971 0.000226630824 2.685818642836 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 -4.003690855971 0.000226630824 2.685818642836 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 675.1457548701 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=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.580176080 A.U. after 12 cycles NFock= 12 Conv=0.81D-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 -19.14762 -10.27741 -10.24072 -10.24054 Alpha occ. eigenvalues -- -10.19396 -10.19393 -10.18546 -10.18463 -10.18386 Alpha occ. eigenvalues -- -10.18366 -1.06640 -0.98005 -0.86155 -0.74915 Alpha occ. eigenvalues -- -0.74813 -0.74033 -0.63808 -0.61420 -0.59071 Alpha occ. eigenvalues -- -0.58676 -0.52512 -0.50805 -0.49503 -0.47925 Alpha occ. eigenvalues -- -0.44840 -0.43074 -0.42883 -0.40658 -0.40359 Alpha occ. eigenvalues -- -0.39713 -0.38516 -0.37262 -0.35263 -0.32933 Alpha occ. eigenvalues -- -0.32198 -0.30266 -0.30189 -0.26084 -0.25984 Alpha occ. eigenvalues -- -0.23697 Alpha virt. eigenvalues -- 0.01185 0.07741 0.09618 0.10964 0.12298 Alpha virt. eigenvalues -- 0.13057 0.13838 0.14128 0.15497 0.17105 Alpha virt. eigenvalues -- 0.17110 0.17181 0.19827 0.20076 0.21003 Alpha virt. eigenvalues -- 0.21295 0.22478 0.22574 0.24145 0.24401 Alpha virt. eigenvalues -- 0.25300 0.27977 0.31424 0.34445 0.39523 Alpha virt. eigenvalues -- 0.42256 0.48624 0.50001 0.51480 0.53132 Alpha virt. eigenvalues -- 0.54811 0.55660 0.56266 0.59284 0.59886 Alpha virt. eigenvalues -- 0.60431 0.62273 0.63952 0.64071 0.66158 Alpha virt. eigenvalues -- 0.67633 0.67882 0.71029 0.71288 0.76819 Alpha virt. eigenvalues -- 0.79118 0.80527 0.80985 0.82924 0.83012 Alpha virt. eigenvalues -- 0.83960 0.84421 0.85293 0.85982 0.86573 Alpha virt. eigenvalues -- 0.87998 0.89806 0.91350 0.91366 0.93358 Alpha virt. eigenvalues -- 0.93763 0.94215 0.96162 1.03124 1.03660 Alpha virt. eigenvalues -- 1.07408 1.10331 1.11341 1.16166 1.17371 Alpha virt. eigenvalues -- 1.20414 1.22197 1.25963 1.30555 1.33188 Alpha virt. eigenvalues -- 1.37714 1.39370 1.49000 1.49423 1.53754 Alpha virt. eigenvalues -- 1.58184 1.58972 1.63602 1.64058 1.67749 Alpha virt. eigenvalues -- 1.69807 1.71817 1.73127 1.76151 1.77606 Alpha virt. eigenvalues -- 1.79277 1.82329 1.82690 1.86575 1.89711 Alpha virt. eigenvalues -- 1.92390 1.93221 1.96647 1.99086 2.00903 Alpha virt. eigenvalues -- 2.02537 2.04857 2.05052 2.07267 2.10163 Alpha virt. eigenvalues -- 2.11851 2.12481 2.18822 2.19883 2.20271 Alpha virt. eigenvalues -- 2.23601 2.25157 2.30634 2.35098 2.37164 Alpha virt. eigenvalues -- 2.38499 2.40621 2.42823 2.43783 2.44725 Alpha virt. eigenvalues -- 2.47303 2.53455 2.57485 2.60877 2.66174 Alpha virt. eigenvalues -- 2.66688 2.69715 2.69734 2.73106 2.77431 Alpha virt. eigenvalues -- 2.78655 2.82345 2.87192 2.89514 2.91335 Alpha virt. eigenvalues -- 2.99831 3.15191 3.99738 4.17100 4.18464 Alpha virt. eigenvalues -- 4.26440 4.28142 4.41684 4.42833 4.55719 Alpha virt. eigenvalues -- 4.56499 4.70947 5.02845 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.14763 -19.14762 -10.27741 -10.24072 -10.24054 1 1 C 1S -0.00002 -0.00001 -0.00006 -0.00009 -0.00017 2 2S -0.00006 -0.00004 -0.00014 -0.00019 -0.00046 3 2PX 0.00003 -0.00004 0.00011 0.00011 0.00014 4 2PY 0.00002 0.00002 0.00005 0.00005 -0.00004 5 2PZ 0.00002 -0.00004 0.00000 0.00014 0.00028 6 3S 0.00038 0.00019 0.00111 0.00004 0.00067 7 3PX -0.00021 0.00007 -0.00034 -0.00048 -0.00154 8 3PY -0.00008 0.00010 0.00011 -0.00013 -0.00105 9 3PZ -0.00023 0.00012 -0.00055 -0.00020 -0.00027 10 4XX -0.00004 0.00001 -0.00009 -0.00006 -0.00011 11 4YY -0.00002 0.00000 -0.00007 -0.00009 -0.00014 12 4ZZ -0.00002 -0.00001 -0.00001 -0.00006 -0.00017 13 4XY 0.00001 -0.00001 -0.00005 0.00002 0.00009 14 4XZ -0.00001 0.00003 -0.00002 0.00004 0.00006 15 4YZ 0.00001 0.00000 -0.00002 -0.00001 0.00008 16 2 C 1S 0.00000 0.00001 0.00006 0.00125 0.00126 17 2S 0.00001 0.00005 0.00022 -0.00021 -0.00062 18 2PX -0.00001 -0.00006 0.00000 0.00008 -0.00024 19 2PY 0.00001 -0.00001 -0.00004 0.00006 0.00006 20 2PZ 0.00000 0.00002 0.00002 0.00000 -0.00026 21 3S -0.00031 0.00041 -0.00141 0.00309 0.00745 22 3PX 0.00004 0.00033 0.00033 -0.00172 -0.00270 23 3PY 0.00014 -0.00016 0.00080 -0.00058 -0.00255 24 3PZ -0.00016 -0.00020 -0.00060 -0.00051 -0.00022 25 4XX -0.00002 0.00000 0.00002 -0.00022 -0.00014 26 4YY -0.00001 0.00003 0.00004 -0.00012 -0.00025 27 4ZZ 0.00000 0.00002 0.00004 -0.00023 -0.00027 28 4XY 0.00000 -0.00003 -0.00003 0.00001 0.00006 29 4XZ 0.00002 -0.00001 0.00004 -0.00006 -0.00007 30 4YZ 0.00001 -0.00001 0.00003 -0.00004 -0.00002 31 3 C 1S 0.00001 0.00000 0.00006 0.00133 -0.00119 32 2S 0.00004 0.00002 0.00022 -0.00025 0.00061 33 2PX -0.00005 -0.00002 0.00000 0.00006 0.00024 34 2PY 0.00001 -0.00001 0.00004 -0.00006 0.00005 35 2PZ 0.00002 0.00000 0.00002 -0.00001 0.00026 36 3S 0.00047 -0.00020 -0.00142 0.00353 -0.00726 37 3PX 0.00031 0.00011 0.00033 -0.00187 0.00259 38 3PY 0.00019 -0.00010 -0.00080 0.00073 -0.00251 39 3PZ -0.00016 -0.00021 -0.00060 -0.00052 0.00019 40 4XX 0.00001 -0.00002 0.00002 -0.00023 0.00012 41 4YY 0.00003 0.00000 0.00004 -0.00013 0.00024 42 4ZZ 0.00002 0.00000 0.00004 -0.00024 0.00026 43 4XY 0.00003 0.00001 0.00003 -0.00001 0.00006 44 4XZ -0.00001 0.00001 0.00004 -0.00006 0.00006 45 4YZ 0.00001 -0.00001 -0.00003 0.00004 -0.00001 46 4 C 1S 0.00000 -0.00002 -0.00006 -0.00010 0.00017 47 2S -0.00003 -0.00006 -0.00014 -0.00022 0.00045 48 2PX -0.00005 0.00002 0.00011 0.00012 -0.00013 49 2PY -0.00001 -0.00002 -0.00005 -0.00004 -0.00005 50 2PZ -0.00004 0.00001 0.00000 0.00016 -0.00027 51 3S 0.00009 0.00041 0.00111 0.00007 -0.00066 52 3PX 0.00012 -0.00019 -0.00034 -0.00057 0.00151 53 3PY -0.00012 0.00005 -0.00011 0.00019 -0.00104 54 3PZ 0.00017 -0.00019 -0.00055 -0.00021 0.00026 55 4XX 0.00002 -0.00003 -0.00009 -0.00007 0.00011 56 4YY 0.00001 -0.00002 -0.00007 -0.00010 0.00014 57 4ZZ 0.00000 -0.00002 -0.00001 -0.00007 0.00016 58 4XY 0.00001 0.00000 0.00005 -0.00002 0.00008 59 4XZ 0.00003 0.00000 -0.00002 0.00005 -0.00006 60 4YZ 0.00000 -0.00001 0.00002 0.00001 0.00008 61 5 H 1S 0.00002 -0.00003 0.00000 0.00002 0.00008 62 2S 0.00011 -0.00010 0.00018 0.00044 0.00095 63 6 H 1S -0.00005 0.00007 -0.00009 -0.00001 -0.00017 64 2S -0.00003 -0.00020 -0.00021 -0.00037 -0.00046 65 7 H 1S -0.00004 0.00001 0.00000 0.00003 -0.00008 66 2S -0.00012 0.00008 0.00018 0.00050 -0.00092 67 8 H 1S 0.00008 -0.00003 -0.00009 -0.00002 0.00017 68 2S -0.00019 -0.00008 -0.00021 -0.00039 0.00044 69 9 C 1S -0.00001 0.00003 -0.00002 -0.00009 -0.00008 70 2S -0.00003 0.00014 -0.00008 -0.00021 -0.00020 71 2PX 0.00001 -0.00003 0.00001 0.00007 0.00009 72 2PY -0.00002 -0.00001 0.00005 0.00002 -0.00004 73 2PZ -0.00001 0.00000 0.00002 -0.00001 -0.00011 74 3S 0.00052 -0.00101 0.00017 0.00058 -0.00047 75 3PX -0.00031 0.00056 -0.00030 -0.00022 0.00002 76 3PY -0.00026 0.00013 -0.00027 0.00007 0.00075 77 3PZ 0.00012 -0.00015 0.00013 0.00006 -0.00001 78 4XX 0.00000 0.00000 0.00000 0.00000 0.00001 79 4YY -0.00001 0.00004 -0.00002 -0.00005 -0.00014 80 4ZZ 0.00000 0.00007 -0.00003 -0.00010 -0.00011 81 4XY 0.00001 0.00001 0.00000 -0.00001 0.00004 82 4XZ 0.00000 0.00001 -0.00002 0.00004 0.00007 83 4YZ 0.00000 -0.00001 0.00000 0.00006 0.00003 84 10 H 1S 0.00002 0.00000 0.00003 0.00001 -0.00002 85 2S 0.00011 -0.00014 0.00016 -0.00001 -0.00013 86 11 C 1S 0.00003 0.00000 -0.00002 -0.00009 0.00007 87 2S 0.00014 0.00000 -0.00008 -0.00023 0.00018 88 2PX -0.00003 0.00000 0.00001 0.00007 -0.00008 89 2PY 0.00000 0.00002 -0.00005 -0.00001 -0.00004 90 2PZ 0.00000 -0.00001 0.00002 -0.00002 0.00011 91 3S -0.00111 0.00026 0.00017 0.00055 0.00051 92 3PX 0.00062 -0.00016 -0.00030 -0.00022 -0.00004 93 3PY -0.00019 0.00023 0.00027 -0.00012 0.00074 94 3PZ -0.00017 0.00008 0.00013 0.00006 0.00002 95 4XX 0.00000 0.00000 0.00000 0.00000 -0.00001 96 4YY 0.00004 0.00000 -0.00002 -0.00006 0.00014 97 4ZZ 0.00007 0.00001 -0.00003 -0.00011 0.00011 98 4XY -0.00001 -0.00001 0.00000 0.00001 0.00004 99 4XZ 0.00001 0.00000 -0.00002 0.00005 -0.00007 100 4YZ 0.00001 0.00000 0.00000 -0.00006 0.00003 101 12 H 1S 0.00000 0.00002 0.00003 0.00001 0.00002 102 2S -0.00016 0.00008 0.00016 -0.00002 0.00013 103 13 H 1S 0.00002 0.00000 0.00001 -0.00014 0.00010 104 2S 0.00004 -0.00001 -0.00023 0.00016 -0.00026 105 14 H 1S 0.00000 0.00002 0.00001 -0.00014 -0.00010 106 2S -0.00002 0.00004 -0.00023 0.00014 0.00026 107 15 C 1S 0.00000 0.00000 -0.00018 0.72269 -0.68155 108 2S 0.00016 0.00007 -0.00041 0.03609 -0.03549 109 2PX -0.00030 0.00000 0.00003 -0.00037 0.00025 110 2PY -0.00013 -0.00001 -0.00015 0.00010 0.00002 111 2PZ 0.00013 0.00000 -0.00002 0.00044 -0.00052 112 3S -0.00203 0.00005 0.00131 -0.01136 0.02634 113 3PX 0.00135 -0.00025 -0.00063 -0.00028 0.00016 114 3PY 0.00041 0.00014 0.00045 0.00056 0.00521 115 3PZ -0.00046 0.00016 0.00087 -0.00174 0.00534 116 4XX 0.00023 -0.00001 0.00007 -0.00632 0.00569 117 4YY 0.00009 -0.00004 -0.00008 -0.00656 0.00558 118 4ZZ 0.00006 0.00000 -0.00006 -0.00624 0.00548 119 4XY 0.00009 0.00002 -0.00003 0.00005 0.00001 120 4XZ -0.00010 0.00000 -0.00013 -0.00005 0.00002 121 4YZ -0.00005 -0.00002 0.00002 0.00012 0.00003 122 16 H 1S 0.00011 0.00001 0.00004 -0.00019 -0.00011 123 2S 0.00005 0.00006 0.00021 0.00149 -0.00070 124 17 C 1S -0.00001 0.00000 -0.00018 0.68116 0.72306 125 2S 0.00002 0.00017 -0.00041 0.03393 0.03756 126 2PX 0.00007 -0.00029 0.00003 -0.00036 -0.00027 127 2PY -0.00002 0.00012 0.00015 -0.00010 0.00002 128 2PZ -0.00003 0.00012 -0.00002 0.00040 0.00054 129 3S 0.00054 -0.00196 0.00131 -0.00979 -0.02696 130 3PX -0.00057 0.00125 -0.00064 -0.00027 -0.00018 131 3PY -0.00003 -0.00043 -0.00045 -0.00087 0.00517 132 3PZ 0.00027 -0.00041 0.00087 -0.00142 -0.00543 133 4XX -0.00007 0.00022 0.00007 -0.00598 -0.00606 134 4YY -0.00006 0.00008 -0.00008 -0.00622 -0.00595 135 4ZZ -0.00002 0.00006 -0.00006 -0.00590 -0.00583 136 4XY 0.00000 -0.00010 0.00003 -0.00005 0.00001 137 4XZ 0.00002 -0.00010 -0.00013 -0.00005 -0.00002 138 4YZ 0.00001 0.00006 -0.00002 -0.00012 0.00002 139 18 H 1S -0.00002 0.00011 0.00004 -0.00020 0.00010 140 2S 0.00005 0.00007 0.00020 0.00145 0.00079 141 19 O 1S -0.11969 0.98547 -0.00010 -0.00007 -0.00019 142 2S -0.00305 0.02553 -0.00013 -0.00013 -0.00071 143 2PX -0.00004 0.00031 0.00009 -0.00008 -0.00006 144 2PY 0.00011 -0.00079 0.00002 0.00000 0.00002 145 2PZ 0.00001 0.00006 -0.00006 0.00005 0.00000 146 3S -0.00164 0.01299 0.00191 0.00124 0.00591 147 3PX -0.00015 0.00036 -0.00062 0.00060 0.00170 148 3PY -0.00007 -0.00043 0.00000 0.00032 -0.00067 149 3PZ 0.00002 -0.00011 0.00039 -0.00031 -0.00015 150 4XX 0.00102 -0.00817 -0.00024 -0.00035 -0.00053 151 4YY 0.00095 -0.00822 -0.00052 -0.00005 -0.00051 152 4ZZ 0.00100 -0.00815 -0.00009 -0.00020 -0.00047 153 4XY 0.00001 -0.00001 -0.00016 0.00006 0.00008 154 4XZ 0.00002 0.00004 0.00016 0.00020 0.00028 155 4YZ -0.00001 0.00003 0.00021 -0.00002 -0.00009 156 20 O 1S 0.98547 0.11970 -0.00010 -0.00008 0.00019 157 2S 0.02552 0.00315 -0.00013 -0.00018 0.00070 158 2PX 0.00031 0.00004 0.00009 -0.00008 0.00005 159 2PY 0.00080 0.00008 -0.00002 0.00000 0.00002 160 2PZ 0.00006 0.00002 -0.00006 0.00005 0.00000 161 3S 0.01301 0.00152 0.00191 0.00159 -0.00583 162 3PX 0.00038 -0.00006 -0.00062 0.00070 -0.00166 163 3PY 0.00041 0.00017 0.00000 -0.00028 -0.00069 164 3PZ -0.00011 -0.00001 0.00038 -0.00032 0.00014 165 4XX -0.00817 -0.00097 -0.00024 -0.00038 0.00051 166 4YY -0.00821 -0.00104 -0.00052 -0.00008 0.00050 167 4ZZ -0.00815 -0.00098 -0.00009 -0.00023 0.00046 168 4XY 0.00001 -0.00001 0.00016 -0.00007 0.00007 169 4XZ 0.00003 0.00003 0.00016 0.00022 -0.00026 170 4YZ -0.00003 0.00000 -0.00021 0.00003 -0.00009 171 21 C 1S 0.00002 0.00002 0.99308 0.00006 0.00000 172 2S 0.00020 0.00026 0.04860 -0.00066 -0.00002 173 2PX 0.00010 0.00013 0.00073 -0.00005 0.00000 174 2PY -0.00032 0.00025 0.00000 0.00001 -0.00017 175 2PZ -0.00012 -0.00016 -0.00049 -0.00005 0.00000 176 3S -0.00181 -0.00231 -0.01443 0.00258 0.00008 177 3PX -0.00034 -0.00043 -0.00109 0.00150 0.00004 178 3PY 0.00087 -0.00068 0.00000 0.00000 0.00002 179 3PZ 0.00041 0.00053 0.00011 -0.00037 -0.00001 180 4XX 0.00007 0.00010 -0.00869 0.00004 0.00000 181 4YY 0.00026 0.00033 -0.00875 -0.00006 0.00000 182 4ZZ 0.00007 0.00009 -0.00872 -0.00012 0.00000 183 4XY -0.00012 0.00009 0.00000 0.00000 -0.00002 184 4XZ -0.00006 -0.00008 0.00002 -0.00020 -0.00001 185 4YZ 0.00014 -0.00011 0.00000 0.00000 -0.00003 186 22 H 1S 0.00011 0.00014 -0.00019 -0.00002 0.00000 187 2S 0.00007 0.00009 0.00235 0.00025 0.00001 188 23 H 1S 0.00008 0.00011 -0.00005 -0.00017 0.00000 189 2S 0.00005 0.00006 0.00298 -0.00034 -0.00001 6 7 8 9 10 O O O O O Eigenvalues -- -10.19396 -10.19393 -10.18546 -10.18463 -10.18386 1 1 C 1S -0.00567 0.00750 -0.00299 -0.00425 0.69301 2 2S 0.00012 0.00008 -0.00047 -0.00066 0.03482 3 2PX -0.00002 0.00003 -0.00014 -0.00014 -0.00003 4 2PY 0.00007 0.00002 0.00010 -0.00004 -0.00003 5 2PZ 0.00047 -0.00012 0.00010 0.00013 -0.00019 6 3S -0.00981 0.00491 0.00077 0.00194 -0.00987 7 3PX -0.00020 0.00002 0.00066 0.00145 0.00015 8 3PY 0.00070 0.00040 -0.00021 -0.00092 -0.00099 9 3PZ 0.00389 -0.00200 -0.00071 -0.00079 0.00086 10 4XX 0.00007 -0.00020 -0.00009 -0.00006 -0.00617 11 4YY 0.00010 -0.00018 -0.00009 -0.00007 -0.00655 12 4ZZ 0.00001 -0.00026 0.00002 -0.00002 -0.00630 13 4XY 0.00002 -0.00003 0.00002 -0.00004 0.00001 14 4XZ 0.00000 0.00001 -0.00006 -0.00004 0.00001 15 4YZ -0.00011 0.00017 0.00000 0.00006 0.00008 16 2 C 1S -0.59356 0.79650 -0.01006 -0.00929 -0.00671 17 2S -0.03254 0.04064 -0.00042 -0.00036 -0.00042 18 2PX 0.00001 0.00001 -0.00007 0.00013 0.00001 19 2PY 0.00081 -0.00035 0.00000 0.00001 -0.00001 20 2PZ -0.00014 0.00001 0.00002 -0.00011 -0.00006 21 3S 0.02888 -0.01921 0.00090 0.00283 0.00221 22 3PX -0.00088 0.00052 0.00083 0.00038 -0.00010 23 3PY -0.01024 0.00291 0.00005 -0.00084 0.00019 24 3PZ 0.00025 -0.00015 -0.00042 -0.00027 0.00151 25 4XX 0.00483 -0.00705 -0.00006 -0.00008 -0.00008 26 4YY 0.00459 -0.00675 0.00013 -0.00003 0.00000 27 4ZZ 0.00474 -0.00703 0.00000 0.00000 -0.00020 28 4XY 0.00000 -0.00002 0.00003 0.00008 0.00001 29 4XZ 0.00001 -0.00001 0.00006 0.00010 0.00001 30 4YZ 0.00003 0.00000 -0.00002 -0.00004 0.00003 31 3 C 1S 0.79695 0.59296 -0.01006 0.00927 -0.00688 32 2S 0.04282 0.02961 -0.00042 0.00036 -0.00042 33 2PX -0.00001 0.00002 -0.00007 -0.00013 0.00001 34 2PY 0.00088 0.00011 0.00000 0.00001 0.00001 35 2PZ 0.00013 -0.00003 0.00002 0.00011 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0.70488 71 2PX 0.69050 72 2PY 0.76705 73 2PZ 0.60086 74 3S 0.53067 75 3PX 0.24931 76 3PY 0.19221 77 3PZ 0.38201 78 4XX -0.00029 79 4YY 0.00401 80 4ZZ -0.01908 81 4XY 0.01286 82 4XZ 0.00401 83 4YZ 0.00737 84 10 H 1S 0.53332 85 2S 0.33536 86 11 C 1S 1.99208 87 2S 0.70488 88 2PX 0.69049 89 2PY 0.76705 90 2PZ 0.60087 91 3S 0.53069 92 3PX 0.24932 93 3PY 0.19221 94 3PZ 0.38201 95 4XX -0.00029 96 4YY 0.00401 97 4ZZ -0.01908 98 4XY 0.01286 99 4XZ 0.00401 100 4YZ 0.00737 101 12 H 1S 0.53332 102 2S 0.33535 103 13 H 1S 0.53040 104 2S 0.33999 105 14 H 1S 0.53040 106 2S 0.33999 107 15 C 1S 1.99268 108 2S 0.69944 109 2PX 0.59999 110 2PY 0.70466 111 2PZ 0.70242 112 3S 0.49560 113 3PX 0.13858 114 3PY 0.23594 115 3PZ 0.25933 116 4XX 0.00418 117 4YY 0.00015 118 4ZZ 0.00671 119 4XY 0.01002 120 4XZ 0.01446 121 4YZ 0.00833 122 16 H 1S 0.53414 123 2S 0.32281 124 17 C 1S 1.99268 125 2S 0.69943 126 2PX 0.60004 127 2PY 0.70464 128 2PZ 0.70242 129 3S 0.49556 130 3PX 0.13860 131 3PY 0.23593 132 3PZ 0.25932 133 4XX 0.00418 134 4YY 0.00015 135 4ZZ 0.00672 136 4XY 0.01002 137 4XZ 0.01447 138 4YZ 0.00833 139 18 H 1S 0.53414 140 2S 0.32283 141 19 O 1S 1.99238 142 2S 0.89468 143 2PX 0.89268 144 2PY 0.95057 145 2PZ 1.05838 146 3S 1.02985 147 3PX 0.49963 148 3PY 0.56961 149 3PZ 0.62482 150 4XX 0.00430 151 4YY -0.00295 152 4ZZ -0.01009 153 4XY 0.00719 154 4XZ 0.00335 155 4YZ 0.00528 156 20 O 1S 1.99238 157 2S 0.89468 158 2PX 0.89265 159 2PY 0.95061 160 2PZ 1.05839 161 3S 1.02981 162 3PX 0.49962 163 3PY 0.56959 164 3PZ 0.62484 165 4XX 0.00431 166 4YY -0.00295 167 4ZZ -0.01009 168 4XY 0.00719 169 4XZ 0.00335 170 4YZ 0.00529 171 21 C 1S 1.99201 172 2S 0.71124 173 2PX 0.71549 174 2PY 0.52813 175 2PZ 0.72105 176 3S 0.46328 177 3PX 0.24102 178 3PY 0.11148 179 3PZ 0.23796 180 4XX 0.01225 181 4YY 0.00254 182 4ZZ 0.01381 183 4XY 0.01748 184 4XZ 0.00729 185 4YZ 0.01895 186 22 H 1S 0.53886 187 2S 0.31199 188 23 H 1S 0.54217 189 2S 0.32908 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092658 0.345121 -0.039865 0.356027 0.368130 0.360279 2 C 0.345121 5.068169 0.008567 -0.039865 -0.030132 -0.033162 3 C -0.039865 0.008567 5.068132 0.345124 0.001719 0.001513 4 C 0.356027 -0.039865 0.345124 5.092646 -0.031212 -0.034275 5 H 0.368130 -0.030132 0.001719 -0.031212 0.593567 -0.035487 6 H 0.360279 -0.033162 0.001513 -0.034275 -0.035487 0.592673 7 H -0.031212 0.001717 -0.030136 0.368130 -0.011330 0.004333 8 H -0.034274 0.001515 -0.033156 0.360280 0.004333 -0.010890 9 C -0.027271 0.343019 -0.049404 -0.034137 -0.004720 0.005230 10 H 0.003722 -0.044060 0.005332 -0.000178 0.000540 -0.000204 11 C -0.034135 -0.049405 0.343000 -0.027271 0.002036 0.000924 12 H -0.000178 0.005331 -0.044061 0.003722 -0.000009 0.000021 13 H 0.005117 -0.000038 0.369555 -0.040307 -0.000147 -0.000133 14 H -0.040304 0.369553 -0.000039 0.005117 -0.002432 -0.001191 15 C -0.024041 -0.046623 0.344438 -0.025014 0.000180 0.002705 16 H 0.000035 0.003152 -0.057175 0.005564 0.000008 -0.000033 17 C -0.025014 0.344432 -0.046619 -0.024036 0.004390 -0.010024 18 H 0.005565 -0.057185 0.003152 0.000035 -0.000132 0.000240 19 O -0.002151 -0.046745 -0.001104 0.000941 0.000185 0.010304 20 O 0.000940 -0.001102 -0.046722 -0.002144 -0.000019 -0.000406 21 C 0.000530 0.000733 0.000729 0.000533 0.000028 -0.000880 22 H 0.000144 -0.000398 -0.000398 0.000144 -0.000002 0.000142 23 H -0.001000 0.002596 0.002596 -0.001002 0.000003 0.000131 7 8 9 10 11 12 1 C -0.031212 -0.034274 -0.027271 0.003722 -0.034135 -0.000178 2 C 0.001717 0.001515 0.343019 -0.044060 -0.049405 0.005331 3 C -0.030136 -0.033156 -0.049404 0.005332 0.343000 -0.044061 4 C 0.368130 0.360280 -0.034137 -0.000178 -0.027271 0.003722 5 H -0.011330 0.004333 -0.004720 0.000540 0.002036 -0.000009 6 H 0.004333 -0.010890 0.005230 -0.000204 0.000924 0.000021 7 H 0.593571 -0.035488 0.002037 -0.000009 -0.004724 0.000541 8 H -0.035488 0.592683 0.000924 0.000021 0.005230 -0.000204 9 C 0.002037 0.000924 4.983973 0.367389 0.652702 -0.047088 10 H -0.000009 0.000021 0.367389 0.592850 -0.047092 -0.006086 11 C -0.004724 0.005230 0.652702 -0.047092 4.984021 0.367392 12 H 0.000541 -0.000204 -0.047088 -0.006086 0.367392 0.592840 13 H -0.002431 -0.001192 0.006465 -0.000115 -0.033902 -0.006159 14 H -0.000147 -0.000133 -0.033904 -0.006160 0.006465 -0.000115 15 C 0.004391 -0.010016 -0.016834 -0.000006 -0.036274 0.002529 16 H -0.000132 0.000240 0.001160 0.000006 0.001913 0.000257 17 C 0.000180 0.002703 -0.036276 0.002529 -0.016838 -0.000006 18 H 0.000008 -0.000033 0.001914 0.000256 0.001162 0.000006 19 O -0.000019 -0.000406 0.002649 -0.000059 0.000858 0.000003 20 O 0.000184 0.010288 0.000858 0.000003 0.002649 -0.000059 21 C 0.000028 -0.000876 -0.000137 0.000001 -0.000136 0.000001 22 H -0.000002 0.000142 0.000015 0.000000 0.000015 0.000000 23 H 0.000003 0.000131 -0.000114 0.000001 -0.000114 0.000001 13 14 15 16 17 18 1 C 0.005117 -0.040304 -0.024041 0.000035 -0.025014 0.005565 2 C -0.000038 0.369553 -0.046623 0.003152 0.344432 -0.057185 3 C 0.369555 -0.000039 0.344438 -0.057175 -0.046619 0.003152 4 C -0.040307 0.005117 -0.025014 0.005564 -0.024036 0.000035 5 H -0.000147 -0.002432 0.000180 0.000008 0.004390 -0.000132 6 H -0.000133 -0.001191 0.002705 -0.000033 -0.010024 0.000240 7 H -0.002431 -0.000147 0.004391 -0.000132 0.000180 0.000008 8 H -0.001192 -0.000133 -0.010016 0.000240 0.002703 -0.000033 9 C 0.006465 -0.033904 -0.016834 0.001160 -0.036276 0.001914 10 H -0.000115 -0.006160 -0.000006 0.000006 0.002529 0.000256 11 C -0.033902 0.006465 -0.036274 0.001913 -0.016838 0.001162 12 H -0.006159 -0.000115 0.002529 0.000257 -0.000006 0.000006 13 H 0.608530 0.000001 -0.035563 -0.004830 0.005106 -0.000130 14 H 0.000001 0.608531 0.005106 -0.000130 -0.035560 -0.004830 15 C -0.035563 0.005106 4.901116 0.374903 0.326163 -0.034083 16 H -0.004830 -0.000130 0.374903 0.607805 -0.034073 -0.005356 17 C 0.005106 -0.035560 0.326163 -0.034073 4.901078 0.374896 18 H -0.000130 -0.004830 -0.034083 -0.005356 0.374896 0.607854 19 O -0.000068 0.000921 -0.031253 0.002536 0.219262 -0.044321 20 O 0.000920 -0.000068 0.219242 -0.044321 -0.031256 0.002536 21 C -0.000360 -0.000360 -0.053699 0.005784 -0.053691 0.005783 22 H -0.000002 -0.000002 0.002743 0.000196 0.002740 0.000197 23 H 0.000075 0.000075 0.002393 -0.000563 0.002396 -0.000563 19 20 21 22 23 1 C -0.002151 0.000940 0.000530 0.000144 -0.001000 2 C -0.046745 -0.001102 0.000733 -0.000398 0.002596 3 C -0.001104 -0.046722 0.000729 -0.000398 0.002596 4 C 0.000941 -0.002144 0.000533 0.000144 -0.001002 5 H 0.000185 -0.000019 0.000028 -0.000002 0.000003 6 H 0.010304 -0.000406 -0.000880 0.000142 0.000131 7 H -0.000019 0.000184 0.000028 -0.000002 0.000003 8 H -0.000406 0.010288 -0.000876 0.000142 0.000131 9 C 0.002649 0.000858 -0.000137 0.000015 -0.000114 10 H -0.000059 0.000003 0.000001 0.000000 0.000001 11 C 0.000858 0.002649 -0.000136 0.000015 -0.000114 12 H 0.000003 -0.000059 0.000001 0.000000 0.000001 13 H -0.000068 0.000920 -0.000360 -0.000002 0.000075 14 H 0.000921 -0.000068 -0.000360 -0.000002 0.000075 15 C -0.031253 0.219242 -0.053699 0.002743 0.002393 16 H 0.002536 -0.044321 0.005784 0.000196 -0.000563 17 C 0.219262 -0.031256 -0.053691 0.002740 0.002396 18 H -0.044321 0.002536 0.005783 0.000197 -0.000563 19 O 8.286435 -0.046049 0.254715 -0.034344 -0.052615 20 O -0.046049 8.286333 0.254792 -0.034352 -0.052596 21 C 0.254715 0.254792 4.661017 0.371811 0.347638 22 H -0.034344 -0.034352 0.371811 0.604573 -0.062517 23 H -0.052615 -0.052596 0.347638 -0.062517 0.684292 Mulliken charges: 1 1 C -0.278826 2 C -0.145189 3 C -0.145178 4 C -0.278822 5 H 0.140505 6 H 0.148190 7 H 0.140506 8 H 0.148180 9 C -0.118450 10 H 0.131321 11 C -0.118475 12 H 0.131323 13 H 0.129610 14 H 0.129605 15 C 0.127499 16 H 0.143054 17 C 0.127520 18 H 0.143029 19 O -0.519675 20 O -0.519651 21 C 0.206017 22 H 0.149154 23 H 0.128753 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.009869 2 C -0.015584 3 C -0.015569 4 C 0.009865 9 C 0.012871 11 C 0.012848 15 C 0.270553 17 C 0.270550 19 O -0.519675 20 O -0.519651 21 C 0.483924 Electronic spatial extent (au): = 1324.6008 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3635 Y= -0.0004 Z= 0.1187 Tot= 1.3686 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.5436 YY= -66.7326 ZZ= -63.3262 XY= -0.0002 XZ= -2.0311 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3239 YY= -1.8651 ZZ= 1.5413 XY= -0.0002 XZ= -2.0311 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -19.2842 YYY= -0.0019 ZZZ= -2.7039 XYY= 9.5754 XXY= 0.0005 XXZ= 1.7886 XZZ= -6.5512 YZZ= 0.0001 YYZ= -2.7087 XYZ= -0.0007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -845.6902 YYYY= -450.9308 ZZZZ= -383.5224 XXXY= -0.0052 XXXZ= -15.5717 YYYX= -0.0007 YYYZ= 0.0000 ZZZX= 8.5381 ZZZY= 0.0010 XXYY= -233.9574 XXZZ= -209.3921 YYZZ= -136.5721 XXYZ= -0.0005 YYXZ= -4.0911 ZZXY= 0.0018 N-N= 6.751457548701D+02 E-N=-2.515456058036D+03 KE= 4.958036735706D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.147634 29.026796 2 O -19.147618 29.026784 3 O -10.277407 15.889685 4 O -10.240722 15.887577 5 O -10.240543 15.896262 6 O -10.193963 15.895224 7 O -10.193934 15.886376 8 O -10.185459 15.874846 9 O -10.184632 15.888811 10 O -10.183856 15.882923 11 O -10.183661 15.889398 12 O -1.066404 2.259685 13 O -0.980051 2.722351 14 O -0.861546 1.371640 15 O -0.749151 1.541611 16 O -0.748126 1.508484 17 O -0.740330 1.544592 18 O -0.638083 1.724025 19 O -0.614203 1.554617 20 O -0.590715 1.503518 21 O -0.586765 1.470950 22 O -0.525121 0.984624 23 O -0.508045 1.065356 24 O -0.495029 1.515973 25 O -0.479251 1.456429 26 O -0.448398 1.108851 27 O -0.430741 1.554910 28 O -0.428834 1.401268 29 O -0.406580 1.371291 30 O -0.403587 1.311126 31 O -0.397131 1.177393 32 O -0.385161 1.203635 33 O -0.372624 1.538938 34 O -0.352626 1.601539 35 O -0.329331 2.134374 36 O -0.321980 1.646320 37 O -0.302663 1.509942 38 O -0.301893 1.546142 39 O -0.260839 1.627083 40 O -0.259836 2.131937 41 O -0.236972 1.768551 42 V 0.011851 1.423216 43 V 0.077413 0.945630 44 V 0.096184 1.104149 45 V 0.109636 1.075029 46 V 0.122978 1.951655 47 V 0.130572 1.238879 48 V 0.138380 1.343136 49 V 0.141276 1.025509 50 V 0.154965 1.156746 51 V 0.171048 1.263423 52 V 0.171102 1.659560 53 V 0.171808 1.353911 54 V 0.198270 2.053851 55 V 0.200764 1.223708 56 V 0.210032 1.422948 57 V 0.212949 1.702503 58 V 0.224776 1.708785 59 V 0.225741 1.204990 60 V 0.241453 1.600691 61 V 0.244015 1.642007 62 V 0.252999 1.648413 63 V 0.279772 1.702667 64 V 0.314235 2.572224 65 V 0.344452 1.867478 66 V 0.395229 2.122882 67 V 0.422563 2.116556 68 V 0.486243 1.664150 69 V 0.500005 1.952379 70 V 0.514801 1.786848 71 V 0.531315 1.877956 72 V 0.548108 2.567911 73 V 0.556596 2.001561 74 V 0.562663 2.262359 75 V 0.592843 2.311811 76 V 0.598857 2.405803 77 V 0.604308 2.359796 78 V 0.622734 2.207604 79 V 0.639518 2.525656 80 V 0.640709 2.277162 81 V 0.661582 2.342072 82 V 0.676332 2.523837 83 V 0.678818 2.649250 84 V 0.710289 2.396127 85 V 0.712877 2.251977 86 V 0.768193 2.261181 87 V 0.791180 2.058228 88 V 0.805273 2.668066 89 V 0.809846 2.234995 90 V 0.829242 2.505339 91 V 0.830117 2.670020 92 V 0.839596 2.728266 93 V 0.844213 2.729656 94 V 0.852929 2.491664 95 V 0.859817 2.571885 96 V 0.865729 2.696882 97 V 0.879983 2.625990 98 V 0.898064 2.562406 99 V 0.913495 2.659827 100 V 0.913663 2.391872 101 V 0.933582 2.693536 102 V 0.937627 2.786626 103 V 0.942154 2.781078 104 V 0.961623 2.411916 105 V 1.031239 2.555478 106 V 1.036602 2.761340 107 V 1.074078 2.327693 108 V 1.103309 2.818379 109 V 1.113409 3.133756 110 V 1.161656 2.395379 111 V 1.173711 2.571866 112 V 1.204144 2.572659 113 V 1.221972 2.317964 114 V 1.259631 2.509834 115 V 1.305549 2.580125 116 V 1.331878 2.540259 117 V 1.377140 2.968246 118 V 1.393701 2.869707 119 V 1.490000 2.675585 120 V 1.494227 2.633129 121 V 1.537543 2.718392 122 V 1.581837 2.733732 123 V 1.589716 2.702964 124 V 1.636021 2.843396 125 V 1.640582 2.938187 126 V 1.677486 2.901280 127 V 1.698071 2.990748 128 V 1.718168 3.021770 129 V 1.731265 2.966231 130 V 1.761511 3.077028 131 V 1.776062 3.023220 132 V 1.792772 3.069940 133 V 1.823293 3.323808 134 V 1.826904 3.009044 135 V 1.865751 3.321048 136 V 1.897108 3.230236 137 V 1.923901 3.305766 138 V 1.932207 3.384998 139 V 1.966469 3.812982 140 V 1.990856 3.478693 141 V 2.009032 3.688899 142 V 2.025373 3.448572 143 V 2.048567 3.456604 144 V 2.050522 3.711189 145 V 2.072667 3.503069 146 V 2.101625 3.515556 147 V 2.118514 3.565823 148 V 2.124815 3.541594 149 V 2.188220 3.443976 150 V 2.198825 3.723293 151 V 2.202715 3.985564 152 V 2.236007 3.747517 153 V 2.251569 3.643418 154 V 2.306337 3.762225 155 V 2.350984 3.728628 156 V 2.371641 3.811166 157 V 2.384994 3.778563 158 V 2.406214 3.737839 159 V 2.428229 3.969913 160 V 2.437831 3.883260 161 V 2.447251 3.881938 162 V 2.473026 3.927492 163 V 2.534550 3.958898 164 V 2.574848 4.025714 165 V 2.608767 4.255726 166 V 2.661740 4.188042 167 V 2.666879 4.142284 168 V 2.697150 4.223901 169 V 2.697336 4.170213 170 V 2.731056 4.242187 171 V 2.774314 4.458455 172 V 2.786553 4.314659 173 V 2.823452 4.367725 174 V 2.871917 4.586263 175 V 2.895140 4.661556 176 V 2.913345 4.624286 177 V 2.998313 4.599585 178 V 3.151906 5.081110 179 V 3.997376 10.765720 180 V 4.170998 10.159081 181 V 4.184642 10.552308 182 V 4.264405 10.282821 183 V 4.281420 10.292136 184 V 4.416840 10.680822 185 V 4.428325 10.553593 186 V 4.557191 10.557269 187 V 4.564987 10.641654 188 V 4.709475 11.103396 189 V 5.028450 12.111724 Total kinetic energy from orbitals= 4.958036735706D+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 -0.003355544 0.007528568 0.007581113 2 6 0.002738315 0.001848723 -0.004836261 3 6 0.002763072 -0.001854365 -0.004827962 4 6 -0.003340532 -0.007521242 0.007583017 5 1 -0.003997901 -0.000780673 -0.004262606 6 1 0.005291208 -0.001210613 -0.002938806 7 1 -0.004006679 0.000781055 -0.004262635 8 1 0.005280819 0.001208513 -0.002937358 9 6 -0.004557409 -0.001312476 0.002584526 10 1 0.006965466 -0.000380182 -0.003537251 11 6 -0.004582218 0.001311951 0.002575864 12 1 0.006969924 0.000377397 -0.003538171 13 1 -0.000225623 0.008661099 -0.001029567 14 1 -0.000225352 -0.008659566 -0.001022289 15 6 -0.012867958 -0.007406015 0.002791830 16 1 0.006831100 0.006241150 0.006243219 17 6 -0.012786829 0.007413334 0.002786226 18 1 0.006819410 -0.006236506 0.006243330 19 8 -0.003188224 -0.013100315 0.004432832 20 8 -0.003153209 0.013066385 0.004438077 21 6 0.018732387 0.000048448 -0.023642191 22 1 0.001392830 -0.000007464 0.009535725 23 1 -0.007497053 -0.000017203 0.000039341 ------------------------------------------------------------------- Cartesian Forces: Max 0.023642191 RMS 0.006552256 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013083603 RMS 0.003037856 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 0.01616 Eigenvalues --- 0.01886 0.01898 0.02726 0.03111 0.03629 Eigenvalues --- 0.03937 0.04346 0.04368 0.04909 0.04954 Eigenvalues --- 0.05167 0.05228 0.05501 0.06857 0.07170 Eigenvalues --- 0.07701 0.07765 0.07850 0.07850 0.08373 Eigenvalues --- 0.08431 0.08737 0.09521 0.10108 0.10364 Eigenvalues --- 0.11511 0.11978 0.12057 0.15986 0.15998 Eigenvalues --- 0.16291 0.18921 0.20780 0.23744 0.24155 Eigenvalues --- 0.25428 0.25785 0.27152 0.27710 0.27806 Eigenvalues --- 0.29931 0.32902 0.32903 0.32943 0.32944 Eigenvalues --- 0.33158 0.33160 0.33284 0.33286 0.33740 Eigenvalues --- 0.33791 0.36134 0.36218 0.36219 0.36263 Eigenvalues --- 0.39150 0.39358 0.50941 RFO step: Lambda=-7.82727368D-03 EMin= 3.62578143D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02394044 RMS(Int)= 0.00060937 Iteration 2 RMS(Cart)= 0.00054979 RMS(Int)= 0.00029801 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00029801 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93046 -0.00017 0.00000 0.00118 0.00110 2.93156 R2 2.91811 0.00360 0.00000 0.01757 0.01733 2.93544 R3 2.08553 -0.00563 0.00000 -0.01653 -0.01653 2.06900 R4 2.08775 -0.00608 0.00000 -0.01792 -0.01792 2.06983 R5 2.86816 0.00116 0.00000 0.00192 0.00187 2.87003 R6 2.09223 -0.00865 0.00000 -0.02568 -0.02568 2.06655 R7 2.93604 -0.00186 0.00000 -0.00679 -0.00667 2.92936 R8 2.93045 -0.00017 0.00000 0.00120 0.00112 2.93157 R9 2.86821 0.00115 0.00000 0.00189 0.00185 2.87006 R10 2.09224 -0.00865 0.00000 -0.02569 -0.02569 2.06655 R11 2.93592 -0.00185 0.00000 -0.00676 -0.00665 2.92927 R12 2.08555 -0.00564 0.00000 -0.01655 -0.01655 2.06900 R13 2.08772 -0.00607 0.00000 -0.01789 -0.01789 2.06983 R14 2.03742 0.00608 0.00000 0.01642 0.01642 2.05384 R15 2.53611 -0.00453 0.00000 -0.01021 -0.01032 2.52580 R16 2.03740 0.00608 0.00000 0.01643 0.01643 2.05384 R17 2.09151 -0.00848 0.00000 -0.02514 -0.02514 2.06637 R18 2.94353 -0.00465 0.00000 -0.01558 -0.01540 2.92813 R19 2.72848 -0.00482 0.00000 -0.01181 -0.01185 2.71663 R20 2.09151 -0.00848 0.00000 -0.02513 -0.02513 2.06638 R21 2.72830 -0.00480 0.00000 -0.01174 -0.01178 2.71652 R22 2.71860 -0.01308 0.00000 -0.03318 -0.03304 2.68556 R23 2.71834 -0.01307 0.00000 -0.03312 -0.03298 2.68536 R24 2.07771 -0.00402 0.00000 -0.01164 -0.01164 2.06607 R25 2.07684 -0.00116 0.00000 -0.00336 -0.00336 2.07348 A1 1.91980 -0.00144 0.00000 -0.01043 -0.01044 1.90936 A2 1.91160 -0.00081 0.00000 -0.01310 -0.01306 1.89854 A3 1.90685 0.00013 0.00000 -0.00068 -0.00061 1.90623 A4 1.92931 0.00113 0.00000 0.00994 0.00986 1.93917 A5 1.93617 0.00125 0.00000 0.01250 0.01241 1.94858 A6 1.85907 -0.00024 0.00000 0.00181 0.00168 1.86074 A7 1.87411 0.00147 0.00000 0.01223 0.01226 1.88637 A8 1.93114 -0.00011 0.00000 0.00337 0.00326 1.93440 A9 1.90723 -0.00099 0.00000 -0.00706 -0.00708 1.90015 A10 1.97471 -0.00101 0.00000 -0.01280 -0.01276 1.96194 A11 1.84540 0.00092 0.00000 0.01533 0.01535 1.86075 A12 1.92804 -0.00022 0.00000 -0.01020 -0.01024 1.91780 A13 1.87404 0.00147 0.00000 0.01227 0.01230 1.88634 A14 1.93110 -0.00010 0.00000 0.00341 0.00330 1.93440 A15 1.90734 -0.00099 0.00000 -0.00709 -0.00711 1.90023 A16 1.97471 -0.00102 0.00000 -0.01281 -0.01277 1.96194 A17 1.84536 0.00092 0.00000 0.01533 0.01534 1.86071 A18 1.92808 -0.00023 0.00000 -0.01023 -0.01027 1.91781 A19 1.91979 -0.00144 0.00000 -0.01041 -0.01043 1.90936 A20 1.92930 0.00113 0.00000 0.00994 0.00986 1.93915 A21 1.93619 0.00125 0.00000 0.01248 0.01239 1.94858 A22 1.91152 -0.00081 0.00000 -0.01308 -0.01304 1.89848 A23 1.90691 0.00013 0.00000 -0.00068 -0.00062 1.90629 A24 1.85907 -0.00024 0.00000 0.00180 0.00167 1.86074 A25 2.08012 0.00510 0.00000 0.03283 0.03286 2.11297 A26 1.99983 -0.00017 0.00000 -0.00583 -0.00589 1.99394 A27 2.20312 -0.00491 0.00000 -0.02692 -0.02690 2.17622 A28 1.99979 -0.00017 0.00000 -0.00581 -0.00587 1.99392 A29 2.08011 0.00510 0.00000 0.03283 0.03285 2.11297 A30 2.20317 -0.00492 0.00000 -0.02694 -0.02692 2.17624 A31 1.95127 -0.00291 0.00000 -0.03714 -0.03855 1.91272 A32 1.91456 0.00026 0.00000 -0.00344 -0.00358 1.91098 A33 1.95085 0.00337 0.00000 0.03613 0.03603 1.98689 A34 1.99158 -0.00098 0.00000 -0.03052 -0.03166 1.95992 A35 1.81445 0.00220 0.00000 0.04220 0.04288 1.85733 A36 1.83627 -0.00156 0.00000 -0.00042 -0.00059 1.83569 A37 1.91446 0.00027 0.00000 -0.00339 -0.00353 1.91093 A38 1.95120 -0.00291 0.00000 -0.03708 -0.03849 1.91271 A39 1.95076 0.00338 0.00000 0.03619 0.03609 1.98685 A40 1.99152 -0.00098 0.00000 -0.03051 -0.03164 1.95988 A41 1.83643 -0.00157 0.00000 -0.00054 -0.00071 1.83573 A42 1.81464 0.00220 0.00000 0.04211 0.04279 1.85743 A43 1.91060 -0.00018 0.00000 -0.00791 -0.00765 1.90295 A44 1.91067 -0.00018 0.00000 -0.00797 -0.00770 1.90297 A45 1.87067 0.00349 0.00000 0.01803 0.01777 1.88844 A46 1.87343 0.00160 0.00000 0.02230 0.02161 1.89504 A47 1.91187 0.00110 0.00000 0.00982 0.00967 1.92154 A48 1.87355 0.00158 0.00000 0.02219 0.02149 1.89504 A49 1.91221 0.00107 0.00000 0.00957 0.00942 1.92164 A50 2.01640 -0.00803 0.00000 -0.07545 -0.07538 1.94103 D1 -0.95480 -0.00016 0.00000 -0.00577 -0.00591 -0.96071 D2 -3.11757 0.00019 0.00000 -0.00015 -0.00030 -3.11787 D3 1.03897 0.00119 0.00000 0.01507 0.01499 1.05396 D4 1.16899 -0.00020 0.00000 -0.00858 -0.00859 1.16040 D5 -0.99379 0.00015 0.00000 -0.00296 -0.00298 -0.99677 D6 -3.12043 0.00115 0.00000 0.01226 0.01232 -3.10811 D7 -3.08402 -0.00088 0.00000 -0.01419 -0.01423 -3.09825 D8 1.03638 -0.00053 0.00000 -0.00857 -0.00862 1.02777 D9 -1.09026 0.00047 0.00000 0.00665 0.00668 -1.08358 D10 -0.00010 0.00000 0.00000 0.00003 0.00003 -0.00007 D11 2.11298 -0.00123 0.00000 -0.01670 -0.01674 2.09625 D12 -2.11192 -0.00002 0.00000 -0.00036 -0.00028 -2.11220 D13 -2.11330 0.00123 0.00000 0.01679 0.01683 -2.09647 D14 -0.00021 0.00000 0.00000 0.00006 0.00006 -0.00015 D15 2.05807 0.00121 0.00000 0.01640 0.01651 2.07459 D16 2.11161 0.00002 0.00000 0.00043 0.00035 2.11197 D17 -2.05848 -0.00121 0.00000 -0.01630 -0.01641 -2.07489 D18 -0.00020 0.00000 0.00000 0.00004 0.00004 -0.00016 D19 -2.12262 0.00019 0.00000 0.00352 0.00362 -2.11900 D20 1.00365 0.00088 0.00000 0.00823 0.00832 1.01196 D21 0.01335 0.00044 0.00000 0.00819 0.00809 0.02143 D22 3.13961 0.00113 0.00000 0.01289 0.01278 -3.13079 D23 2.12574 0.00019 0.00000 -0.00166 -0.00189 2.12386 D24 -1.03118 0.00087 0.00000 0.00304 0.00281 -1.02837 D25 -1.03575 -0.00222 0.00000 -0.01930 -0.01922 -1.05497 D26 3.02021 0.00107 0.00000 0.05173 0.05117 3.07138 D27 0.99416 -0.00198 0.00000 -0.00048 -0.00032 0.99385 D28 0.97652 -0.00051 0.00000 -0.00048 -0.00034 0.97618 D29 -1.25070 0.00278 0.00000 0.07054 0.07004 -1.18066 D30 3.00643 -0.00027 0.00000 0.01834 0.01856 3.02500 D31 3.11892 -0.00130 0.00000 -0.01228 -0.01220 3.10672 D32 0.89170 0.00200 0.00000 0.05875 0.05818 0.94989 D33 -1.13434 -0.00105 0.00000 0.00654 0.00670 -1.12764 D34 0.95497 0.00016 0.00000 0.00570 0.00584 0.96081 D35 -1.16874 0.00020 0.00000 0.00849 0.00849 -1.16025 D36 3.08427 0.00088 0.00000 0.01410 0.01413 3.09840 D37 3.11768 -0.00019 0.00000 0.00012 0.00027 3.11795 D38 0.99397 -0.00015 0.00000 0.00290 0.00292 0.99689 D39 -1.03621 0.00053 0.00000 0.00852 0.00857 -1.02764 D40 -1.03876 -0.00119 0.00000 -0.01514 -0.01507 -1.05383 D41 3.12071 -0.00115 0.00000 -0.01236 -0.01241 3.10830 D42 1.09053 -0.00047 0.00000 -0.00675 -0.00677 1.08376 D43 -1.00381 -0.00087 0.00000 -0.00807 -0.00815 -1.01197 D44 2.12260 -0.00019 0.00000 -0.00349 -0.00359 2.11901 D45 -3.13967 -0.00113 0.00000 -0.01281 -0.01269 3.13082 D46 -0.01326 -0.00044 0.00000 -0.00823 -0.00813 -0.02140 D47 1.03109 -0.00087 0.00000 -0.00290 -0.00267 1.02842 D48 -2.12569 -0.00018 0.00000 0.00167 0.00189 -2.12380 D49 -3.02023 -0.00108 0.00000 -0.05179 -0.05123 -3.07146 D50 1.03552 0.00223 0.00000 0.01937 0.01928 1.05480 D51 -0.99432 0.00197 0.00000 0.00046 0.00030 -0.99402 D52 1.25074 -0.00279 0.00000 -0.07063 -0.07013 1.18061 D53 -0.97669 0.00052 0.00000 0.00052 0.00038 -0.97632 D54 -3.00653 0.00026 0.00000 -0.01839 -0.01861 -3.02514 D55 -0.89167 -0.00200 0.00000 -0.05880 -0.05824 -0.94991 D56 -3.11911 0.00130 0.00000 0.01235 0.01227 -3.10683 D57 1.13424 0.00105 0.00000 -0.00656 -0.00671 1.12753 D58 0.00009 0.00000 0.00000 -0.00010 -0.00009 -0.00001 D59 -3.12507 -0.00085 0.00000 -0.00567 -0.00546 -3.13054 D60 3.12509 0.00085 0.00000 0.00563 0.00542 3.13051 D61 -0.00007 0.00000 0.00000 0.00005 0.00005 -0.00002 D62 0.00014 0.00000 0.00000 -0.00005 -0.00004 0.00009 D63 2.20466 -0.00445 0.00000 -0.07611 -0.07578 2.12888 D64 -2.10074 -0.00324 0.00000 -0.04083 -0.04067 -2.14140 D65 -2.20461 0.00445 0.00000 0.07617 0.07584 -2.12877 D66 -0.00009 0.00001 0.00000 0.00010 0.00010 0.00001 D67 1.97770 0.00121 0.00000 0.03538 0.03522 2.01291 D68 2.10108 0.00323 0.00000 0.04072 0.04056 2.14164 D69 -1.97758 -0.00121 0.00000 -0.03535 -0.03518 -2.01276 D70 0.00021 0.00000 0.00000 -0.00007 -0.00007 0.00014 D71 1.88032 0.00144 0.00000 0.01836 0.01843 1.89875 D72 -2.29529 0.00107 0.00000 0.01873 0.01957 -2.27572 D73 -0.19652 0.00028 0.00000 0.00351 0.00337 -0.19315 D74 -1.88062 -0.00144 0.00000 -0.01826 -0.01833 -1.89894 D75 0.19615 -0.00028 0.00000 -0.00339 -0.00325 0.19290 D76 2.29501 -0.00107 0.00000 -0.01868 -0.01952 2.27549 D77 -0.32263 -0.00046 0.00000 0.00164 0.00146 -0.32118 D78 -2.33071 -0.00478 0.00000 -0.04368 -0.04412 -2.37483 D79 1.75069 0.00342 0.00000 0.02881 0.02893 1.77962 D80 0.32279 0.00046 0.00000 -0.00169 -0.00151 0.32127 D81 2.33078 0.00479 0.00000 0.04371 0.04414 2.37493 D82 -1.75031 -0.00344 0.00000 -0.02903 -0.02915 -1.77946 Item Value Threshold Converged? Maximum Force 0.013084 0.000450 NO RMS Force 0.003038 0.000300 NO Maximum Displacement 0.134508 0.001800 NO RMS Displacement 0.023979 0.001200 NO Predicted change in Energy=-4.217038D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.697282 0.776859 1.434677 2 6 0 0.793832 1.291936 -0.025445 3 6 0 0.793756 -1.291922 -0.025168 4 6 0 0.697300 -0.776511 1.434849 5 1 0 1.545084 1.171188 2.004301 6 1 0 -0.207989 1.180914 1.900427 7 1 0 1.545202 -1.170681 2.004435 8 1 0 -0.207889 -1.180490 1.900829 9 6 0 2.022024 0.668203 -0.665067 10 1 0 2.819173 1.286681 -1.069135 11 6 0 2.021993 -0.668391 -0.664935 12 1 0 2.819090 -1.287005 -1.068893 13 1 0 0.819689 -2.384882 -0.050865 14 1 0 0.819821 2.384888 -0.051384 15 6 0 -0.431505 -0.774803 -0.821504 16 1 0 -0.413045 -1.189724 -1.833030 17 6 0 -0.431538 0.774697 -0.821624 18 1 0 -0.413111 1.189425 -1.833238 19 8 0 -1.696130 1.151121 -0.251029 20 8 0 -1.696229 -1.151148 -0.250999 21 6 0 -2.312532 -0.000044 0.309765 22 1 0 -3.369613 -0.000016 0.030621 23 1 0 -2.189840 0.000009 1.400124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551317 0.000000 3 C 2.533833 2.583858 0.000000 4 C 1.553370 2.533821 1.551322 0.000000 5 H 1.094868 2.167677 3.278742 2.199215 0.000000 6 H 1.095307 2.173695 3.290338 2.206314 1.756175 7 H 2.199205 3.278636 2.167639 1.094868 2.341869 8 H 2.206319 3.290420 2.173746 1.095309 2.934963 9 C 2.485090 1.518755 2.400042 2.872584 2.757895 10 H 3.321358 2.278447 3.441130 3.876731 3.329061 11 C 2.872626 2.400043 1.518770 2.485075 3.276631 12 H 3.876786 3.441132 2.278457 3.321343 4.136462 13 H 3.495486 3.676997 1.093569 2.192984 4.170795 14 H 2.192978 1.093569 3.676996 3.495475 2.494978 15 C 2.961784 2.531121 1.550105 2.522960 3.959666 16 H 3.972176 3.298872 2.176047 3.476010 4.912564 17 C 2.522922 1.550152 2.531127 2.961789 3.471324 18 H 3.475982 2.176083 3.298898 3.972192 4.308313 19 O 2.951288 2.504122 3.495569 3.505204 3.948720 20 O 3.505369 3.495703 2.504165 2.951511 4.581019 21 C 3.305750 3.380988 3.380850 3.305722 4.373150 22 H 4.372018 4.359651 4.359560 4.372022 5.424148 23 H 2.990011 3.550159 3.549984 2.989944 3.960600 6 7 8 9 10 6 H 0.000000 7 H 2.935046 0.000000 8 H 2.361404 1.756176 0.000000 9 C 3.437672 3.276445 3.869625 0.000000 10 H 4.241838 4.136238 4.906192 1.086845 0.000000 11 C 3.869603 2.757746 3.437698 1.336593 2.149692 12 H 4.906189 3.328914 4.241839 2.149704 2.573686 13 H 4.192679 2.494977 2.513083 3.338289 4.302927 14 H 2.513068 4.170689 4.192761 2.183783 2.497856 15 C 3.359121 3.471314 2.761464 2.850709 3.857194 16 H 4.427265 4.308275 3.739503 3.278047 4.142867 17 C 2.761258 3.959622 3.359245 2.460858 3.300078 18 H 3.739304 4.912517 4.427400 2.750669 3.322796 19 O 2.616145 4.580842 3.504535 3.772176 4.590821 20 O 3.504569 3.948954 2.616560 4.160156 5.196269 21 C 2.890323 4.373146 2.890408 4.492798 5.467305 22 H 3.858320 5.424187 3.858458 5.477248 6.416083 23 H 2.360630 3.960586 2.360596 4.738280 5.730880 11 12 13 14 15 11 C 0.000000 12 H 1.086844 0.000000 13 H 2.183794 2.497862 0.000000 14 H 3.338289 4.302929 4.769770 0.000000 15 C 2.460790 3.299988 2.179845 3.484616 0.000000 16 H 2.750572 3.322659 2.474702 4.179961 1.093474 17 C 2.850767 3.857245 3.484620 2.179882 1.549500 18 H 3.278131 4.142952 4.179990 2.474723 2.209556 19 O 4.160094 5.196207 4.344275 2.809279 2.373584 20 O 3.772211 4.590808 2.809270 4.344411 1.437581 21 C 4.492754 5.467221 3.953266 3.953475 2.327721 22 H 5.477219 6.416020 4.821252 4.821395 3.155770 23 H 4.738224 5.730779 4.104917 4.105191 2.937296 16 17 18 19 20 16 H 0.000000 17 C 2.209578 0.000000 18 H 2.379149 1.093481 0.000000 19 O 3.102997 1.437520 2.037397 0.000000 20 O 2.037369 2.373591 3.102927 2.302269 0.000000 21 C 3.100800 2.327746 3.100823 1.421135 1.421029 22 H 3.691868 3.155754 3.691834 2.050607 2.050518 23 H 3.876307 2.937335 3.876353 2.072467 2.072444 21 22 23 21 C 0.000000 22 H 1.093317 0.000000 23 H 1.097240 1.807596 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 0.703461 0.776859 1.431383 2 6 0 0.799564 1.291917 -0.028775 3 6 0 0.799436 -1.291941 -0.028467 4 6 0 0.703448 -0.776511 1.431573 5 1 0 1.551450 1.171178 2.000736 6 1 0 -0.201655 1.180938 1.897412 7 1 0 1.551521 -1.170691 2.000898 8 1 0 -0.201602 -1.180466 1.897843 9 6 0 2.027543 0.668152 -0.668775 10 1 0 2.824577 1.286609 -1.073101 11 6 0 2.027485 -0.668442 -0.668627 12 1 0 2.824443 -1.287077 -1.072828 13 1 0 0.825340 -2.384902 -0.054159 14 1 0 0.825566 2.384869 -0.054736 15 6 0 -0.426064 -0.774807 -0.824425 16 1 0 -0.407930 -1.189741 -1.835952 17 6 0 -0.426067 0.774693 -0.824564 18 1 0 -0.407948 1.189408 -1.836188 19 8 0 -1.690472 1.151149 -0.253577 20 8 0 -1.690617 -1.151120 -0.253519 21 6 0 -2.306721 0.000002 0.307425 22 1 0 -3.363889 0.000048 0.028612 23 1 0 -2.183687 0.000066 1.397745 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0131409 1.1749079 1.0760521 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 675.8526054302 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 2\exo\xlt15exoproduct_dpt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000009 -0.000289 0.000010 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=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.584501806 A.U. after 11 cycles NFock= 11 Conv=0.49D-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 0.000465119 0.000843354 0.001455293 2 6 0.000836369 0.000378311 -0.001046645 3 6 0.000850434 -0.000380118 -0.001043580 4 6 0.000467835 -0.000843117 0.001454299 5 1 0.000096585 -0.000522559 0.000119883 6 1 -0.000190324 -0.000446269 -0.000566308 7 1 0.000094522 0.000522279 0.000122081 8 1 -0.000190942 0.000445583 -0.000569106 9 6 -0.002330202 0.003869833 0.000501261 10 1 0.000591725 -0.000878412 -0.000152182 11 6 -0.002336646 -0.003871410 0.000506206 12 1 0.000593347 0.000878875 -0.000151794 13 1 -0.000149705 -0.000325240 0.000206559 14 1 -0.000150100 0.000325552 0.000206342 15 6 -0.004621432 -0.002766598 0.001415537 16 1 0.000671189 0.000464598 -0.000635128 17 6 -0.004582215 0.002760977 0.001413720 18 1 0.000667038 -0.000463045 -0.000632389 19 8 0.002381816 -0.005040589 0.000443662 20 8 0.002422711 0.005015635 0.000426458 21 6 0.008435024 0.000029637 -0.007946985 22 1 -0.002135717 0.000002859 0.001954514 23 1 -0.001886433 -0.000000136 0.002518300 ------------------------------------------------------------------- Cartesian Forces: Max 0.008435024 RMS 0.002201856 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005131974 RMS 0.000931655 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= 2.89D-01 DXNew= 5.0454D-01 8.6817D-01 Trust test= 1.03D+00 RLast= 2.89D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00365 0.00615 0.01136 0.01261 0.01606 Eigenvalues --- 0.01845 0.01948 0.02882 0.03129 0.03601 Eigenvalues --- 0.04164 0.04407 0.04477 0.04914 0.04915 Eigenvalues --- 0.05176 0.05198 0.05457 0.06579 0.06941 Eigenvalues --- 0.07473 0.07643 0.07770 0.07806 0.08188 Eigenvalues --- 0.08432 0.08831 0.09163 0.10046 0.10240 Eigenvalues --- 0.11749 0.12067 0.12162 0.15552 0.15994 Eigenvalues --- 0.16328 0.19021 0.20793 0.23699 0.24197 Eigenvalues --- 0.25245 0.25774 0.27148 0.27757 0.27792 Eigenvalues --- 0.29952 0.32046 0.32902 0.32924 0.32943 Eigenvalues --- 0.33109 0.33159 0.33248 0.33285 0.33745 Eigenvalues --- 0.34368 0.35007 0.36131 0.36219 0.36267 Eigenvalues --- 0.39360 0.39464 0.51661 RFO step: Lambda=-5.94088222D-04 EMin= 3.65430304D-03 Quartic linear search produced a step of 0.10588. Iteration 1 RMS(Cart)= 0.00905266 RMS(Int)= 0.00009114 Iteration 2 RMS(Cart)= 0.00007537 RMS(Int)= 0.00004023 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93156 0.00115 0.00012 0.00434 0.00445 2.93601 R2 2.93544 0.00055 0.00183 0.00093 0.00272 2.93817 R3 2.06900 -0.00005 -0.00175 0.00033 -0.00142 2.06758 R4 2.06983 -0.00025 -0.00190 -0.00028 -0.00218 2.06765 R5 2.87003 -0.00169 0.00020 -0.00623 -0.00603 2.86400 R6 2.06655 0.00032 -0.00272 0.00185 -0.00087 2.06567 R7 2.92936 -0.00015 -0.00071 -0.00011 -0.00080 2.92856 R8 2.93157 0.00115 0.00012 0.00433 0.00444 2.93601 R9 2.87006 -0.00170 0.00020 -0.00624 -0.00604 2.86402 R10 2.06655 0.00032 -0.00272 0.00185 -0.00087 2.06567 R11 2.92927 -0.00014 -0.00070 -0.00006 -0.00075 2.92852 R12 2.06900 -0.00005 -0.00175 0.00033 -0.00142 2.06758 R13 2.06983 -0.00025 -0.00189 -0.00028 -0.00218 2.06766 R14 2.05384 -0.00001 0.00174 -0.00052 0.00121 2.05505 R15 2.52580 0.00265 -0.00109 0.00539 0.00429 2.53009 R16 2.05384 -0.00001 0.00174 -0.00052 0.00122 2.05505 R17 2.06637 0.00042 -0.00266 0.00218 -0.00048 2.06589 R18 2.92813 0.00057 -0.00163 0.00642 0.00478 2.93291 R19 2.71663 -0.00513 -0.00125 -0.01366 -0.01492 2.70171 R20 2.06638 0.00042 -0.00266 0.00218 -0.00049 2.06589 R21 2.71652 -0.00511 -0.00125 -0.01359 -0.01485 2.70167 R22 2.68556 -0.00404 -0.00350 -0.01172 -0.01518 2.67037 R23 2.68536 -0.00400 -0.00349 -0.01161 -0.01506 2.67030 R24 2.06607 0.00157 -0.00123 0.00548 0.00425 2.07032 R25 2.07348 0.00229 -0.00036 0.00759 0.00723 2.08072 A1 1.90936 0.00012 -0.00111 0.00217 0.00106 1.91042 A2 1.89854 0.00036 -0.00138 0.00603 0.00465 1.90319 A3 1.90623 -0.00025 -0.00006 -0.00449 -0.00455 1.90168 A4 1.93917 -0.00030 0.00104 -0.00280 -0.00177 1.93739 A5 1.94858 -0.00018 0.00131 -0.00540 -0.00410 1.94448 A6 1.86074 0.00028 0.00018 0.00472 0.00489 1.86563 A7 1.88637 0.00005 0.00130 -0.00057 0.00072 1.88709 A8 1.93440 -0.00006 0.00035 -0.00005 0.00027 1.93467 A9 1.90015 0.00006 -0.00075 -0.00006 -0.00080 1.89935 A10 1.96194 0.00033 -0.00135 0.00451 0.00317 1.96511 A11 1.86075 -0.00064 0.00163 -0.00653 -0.00491 1.85585 A12 1.91780 0.00023 -0.00108 0.00233 0.00125 1.91905 A13 1.88634 0.00005 0.00130 -0.00056 0.00074 1.88707 A14 1.93440 -0.00006 0.00035 -0.00006 0.00027 1.93467 A15 1.90023 0.00006 -0.00075 -0.00009 -0.00084 1.89939 A16 1.96194 0.00033 -0.00135 0.00451 0.00317 1.96511 A17 1.86071 -0.00064 0.00162 -0.00650 -0.00488 1.85582 A18 1.91781 0.00024 -0.00109 0.00233 0.00125 1.91905 A19 1.90936 0.00012 -0.00110 0.00217 0.00106 1.91042 A20 1.93915 -0.00030 0.00104 -0.00279 -0.00176 1.93739 A21 1.94858 -0.00018 0.00131 -0.00540 -0.00410 1.94448 A22 1.89848 0.00036 -0.00138 0.00606 0.00468 1.90316 A23 1.90629 -0.00025 -0.00007 -0.00452 -0.00458 1.90171 A24 1.86074 0.00028 0.00018 0.00472 0.00489 1.86563 A25 2.11297 0.00102 0.00348 0.00498 0.00846 2.12143 A26 1.99394 0.00013 -0.00062 0.00296 0.00233 1.99627 A27 2.17622 -0.00116 -0.00285 -0.00801 -0.01086 2.16536 A28 1.99392 0.00013 -0.00062 0.00297 0.00235 1.99627 A29 2.11297 0.00102 0.00348 0.00499 0.00846 2.12143 A30 2.17624 -0.00116 -0.00285 -0.00802 -0.01088 2.16537 A31 1.91272 0.00002 -0.00408 0.00242 -0.00183 1.91089 A32 1.91098 0.00027 -0.00038 0.00170 0.00130 1.91228 A33 1.98689 -0.00029 0.00382 -0.00729 -0.00348 1.98340 A34 1.95992 -0.00020 -0.00335 -0.00298 -0.00645 1.95348 A35 1.85733 0.00069 0.00454 0.00837 0.01300 1.87032 A36 1.83569 -0.00052 -0.00006 -0.00251 -0.00261 1.83307 A37 1.91093 0.00027 -0.00037 0.00172 0.00133 1.91226 A38 1.91271 0.00002 -0.00408 0.00242 -0.00182 1.91089 A39 1.98685 -0.00029 0.00382 -0.00729 -0.00347 1.98338 A40 1.95988 -0.00020 -0.00335 -0.00297 -0.00643 1.95345 A41 1.83573 -0.00052 -0.00007 -0.00250 -0.00262 1.83311 A42 1.85743 0.00069 0.00453 0.00831 0.01293 1.87036 A43 1.90295 -0.00004 -0.00081 -0.00126 -0.00203 1.90092 A44 1.90297 -0.00004 -0.00082 -0.00125 -0.00203 1.90094 A45 1.88844 0.00107 0.00188 0.00320 0.00501 1.89345 A46 1.89504 0.00029 0.00229 0.00476 0.00691 1.90195 A47 1.92154 0.00034 0.00102 0.00511 0.00607 1.92761 A48 1.89504 0.00030 0.00228 0.00481 0.00694 1.90199 A49 1.92164 0.00034 0.00100 0.00511 0.00605 1.92769 A50 1.94103 -0.00226 -0.00798 -0.02234 -0.03030 1.91073 D1 -0.96071 0.00027 -0.00063 0.00468 0.00404 -0.95666 D2 -3.11787 -0.00014 -0.00003 -0.00054 -0.00058 -3.11846 D3 1.05396 -0.00043 0.00159 -0.00336 -0.00178 1.05219 D4 1.16040 0.00019 -0.00091 0.00633 0.00542 1.16582 D5 -0.99677 -0.00022 -0.00032 0.00111 0.00080 -0.99597 D6 -3.10811 -0.00051 0.00130 -0.00171 -0.00039 -3.10851 D7 -3.09825 0.00059 -0.00151 0.01284 0.01133 -3.08692 D8 1.02777 0.00018 -0.00091 0.00762 0.00670 1.03447 D9 -1.08358 -0.00011 0.00071 0.00480 0.00551 -1.07807 D10 -0.00007 0.00000 0.00000 0.00004 0.00004 -0.00003 D11 2.09625 0.00033 -0.00177 0.00723 0.00545 2.10169 D12 -2.11220 0.00036 -0.00003 0.00776 0.00774 -2.10446 D13 -2.09647 -0.00033 0.00178 -0.00710 -0.00531 -2.10178 D14 -0.00015 0.00000 0.00001 0.00008 0.00009 -0.00006 D15 2.07459 0.00003 0.00175 0.00062 0.00238 2.07697 D16 2.11197 -0.00036 0.00004 -0.00763 -0.00760 2.10437 D17 -2.07489 -0.00003 -0.00174 -0.00045 -0.00220 -2.07709 D18 -0.00016 0.00000 0.00000 0.00009 0.00009 -0.00007 D19 -2.11900 -0.00011 0.00038 0.00188 0.00230 -2.11670 D20 1.01196 -0.00027 0.00088 -0.00436 -0.00348 1.00848 D21 0.02143 0.00006 0.00086 0.00436 0.00522 0.02665 D22 -3.13079 -0.00010 0.00135 -0.00189 -0.00056 -3.13135 D23 2.12386 0.00013 -0.00020 0.00561 0.00540 2.12926 D24 -1.02837 -0.00003 0.00030 -0.00063 -0.00038 -1.02874 D25 -1.05497 0.00034 -0.00203 0.00364 0.00162 -1.05336 D26 3.07138 0.00039 0.00542 0.00462 0.00997 3.08135 D27 0.99385 -0.00031 -0.00003 -0.00291 -0.00295 0.99090 D28 0.97618 0.00008 -0.00004 -0.00051 -0.00053 0.97565 D29 -1.18066 0.00014 0.00742 0.00046 0.00783 -1.17283 D30 3.02500 -0.00057 0.00197 -0.00707 -0.00509 3.01991 D31 3.10672 0.00023 -0.00129 0.00229 0.00101 3.10774 D32 0.94989 0.00028 0.00616 0.00327 0.00937 0.95925 D33 -1.12764 -0.00042 0.00071 -0.00426 -0.00355 -1.13119 D34 0.96081 -0.00027 0.00062 -0.00473 -0.00410 0.95671 D35 -1.16025 -0.00019 0.00090 -0.00641 -0.00552 -1.16577 D36 3.09840 -0.00059 0.00150 -0.01292 -0.01142 3.08699 D37 3.11795 0.00014 0.00003 0.00049 0.00053 3.11848 D38 0.99689 0.00022 0.00031 -0.00119 -0.00088 0.99601 D39 -1.02764 -0.00018 0.00091 -0.00770 -0.00678 -1.03442 D40 -1.05383 0.00043 -0.00160 0.00329 0.00170 -1.05213 D41 3.10830 0.00051 -0.00131 0.00161 0.00028 3.10858 D42 1.08376 0.00011 -0.00072 -0.00490 -0.00561 1.07815 D43 -1.01197 0.00027 -0.00086 0.00432 0.00345 -1.00851 D44 2.11901 0.00011 -0.00038 -0.00190 -0.00231 2.11669 D45 3.13082 0.00010 -0.00134 0.00185 0.00052 3.13134 D46 -0.02140 -0.00006 -0.00086 -0.00438 -0.00525 -0.02664 D47 1.02842 0.00003 -0.00028 0.00057 0.00032 1.02874 D48 -2.12380 -0.00013 0.00020 -0.00566 -0.00544 -2.12924 D49 -3.07146 -0.00039 -0.00542 -0.00458 -0.00994 -3.08139 D50 1.05480 -0.00033 0.00204 -0.00357 -0.00154 1.05326 D51 -0.99402 0.00032 0.00003 0.00301 0.00305 -0.99097 D52 1.18061 -0.00014 -0.00743 -0.00043 -0.00781 1.17280 D53 -0.97632 -0.00008 0.00004 0.00058 0.00059 -0.97573 D54 -3.02514 0.00057 -0.00197 0.00716 0.00518 -3.01996 D55 -0.94991 -0.00028 -0.00617 -0.00326 -0.00936 -0.95927 D56 -3.10683 -0.00023 0.00130 -0.00225 -0.00096 -3.10780 D57 1.12753 0.00042 -0.00071 0.00434 0.00362 1.13115 D58 -0.00001 0.00000 -0.00001 0.00003 0.00002 0.00001 D59 -3.13054 0.00015 -0.00058 0.00642 0.00582 -3.12472 D60 3.13051 -0.00015 0.00057 -0.00638 -0.00578 3.12472 D61 -0.00002 0.00000 0.00001 0.00001 0.00001 -0.00001 D62 0.00009 0.00000 0.00000 -0.00003 -0.00004 0.00006 D63 2.12888 0.00008 -0.00802 0.00226 -0.00572 2.12316 D64 -2.14140 0.00051 -0.00431 0.00922 0.00493 -2.13648 D65 -2.12877 -0.00008 0.00803 -0.00230 0.00570 -2.12308 D66 0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 D67 2.01291 0.00042 0.00373 0.00695 0.01066 2.02358 D68 2.14164 -0.00051 0.00429 -0.00931 -0.00503 2.13661 D69 -2.01276 -0.00042 -0.00372 -0.00701 -0.01072 -2.02347 D70 0.00014 0.00000 -0.00001 -0.00006 -0.00007 0.00008 D71 1.89875 -0.00016 0.00195 -0.01026 -0.00828 1.89047 D72 -2.27572 0.00017 0.00207 -0.00589 -0.00370 -2.27942 D73 -0.19315 0.00002 0.00036 -0.00655 -0.00619 -0.19934 D74 -1.89894 0.00016 -0.00194 0.01033 0.00836 -1.89059 D75 0.19290 -0.00002 -0.00034 0.00666 0.00631 0.19921 D76 2.27549 -0.00017 -0.00207 0.00598 0.00380 2.27929 D77 -0.32118 -0.00026 0.00015 -0.01222 -0.01212 -0.33329 D78 -2.37483 -0.00137 -0.00467 -0.02231 -0.02708 -2.40191 D79 1.77962 0.00102 0.00306 -0.00098 0.00213 1.78175 D80 0.32127 0.00026 -0.00016 0.01219 0.01207 0.33335 D81 2.37493 0.00137 0.00467 0.02225 0.02701 2.40194 D82 -1.77946 -0.00102 -0.00309 0.00094 -0.00218 -1.78165 Item Value Threshold Converged? Maximum Force 0.005132 0.000450 NO RMS Force 0.000932 0.000300 NO Maximum Displacement 0.060220 0.001800 NO RMS Displacement 0.009067 0.001200 NO Predicted change in Energy=-3.416565D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.691235 0.777561 1.434802 2 6 0 0.790748 1.294983 -0.026794 3 6 0 0.790717 -1.294983 -0.026522 4 6 0 0.691241 -0.777250 1.434966 5 1 0 1.534855 1.169799 2.010605 6 1 0 -0.218974 1.177020 1.892107 7 1 0 1.534899 -1.169360 2.010800 8 1 0 -0.218936 -1.176622 1.892416 9 6 0 2.014196 0.669355 -0.666088 10 1 0 2.819546 1.278460 -1.069862 11 6 0 2.014190 -0.669511 -0.665941 12 1 0 2.819525 -1.278720 -1.069585 13 1 0 0.816081 -2.387514 -0.051336 14 1 0 0.816129 2.387508 -0.051839 15 6 0 -0.431757 -0.776089 -0.825208 16 1 0 -0.405025 -1.184392 -1.838966 17 6 0 -0.431780 0.775942 -0.825340 18 1 0 -0.405084 1.184049 -1.839182 19 8 0 -1.688895 1.146707 -0.254268 20 8 0 -1.688940 -1.146745 -0.254153 21 6 0 -2.291616 -0.000004 0.310213 22 1 0 -3.358804 0.000023 0.062487 23 1 0 -2.168727 0.000089 1.404401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553670 0.000000 3 C 2.537873 2.589966 0.000000 4 C 1.554811 2.537871 1.553670 0.000000 5 H 1.094118 2.172639 3.283105 2.198646 0.000000 6 H 1.094155 2.171551 3.288071 2.203778 1.757842 7 H 2.198646 3.283068 2.172617 1.094117 2.339159 8 H 2.203782 3.288109 2.171573 1.094158 2.931799 9 C 2.485090 1.515563 2.400952 2.873553 2.764941 10 H 3.324748 2.281290 3.439086 3.876827 3.339388 11 C 2.873560 2.400948 1.515572 2.485078 3.282792 12 H 3.876837 3.439083 2.281295 3.324732 4.139226 13 H 3.498841 3.682665 1.093107 2.194910 4.174052 14 H 2.194910 1.093107 3.682665 3.498839 2.500611 15 C 2.963542 2.534033 1.549708 2.523789 3.961802 16 H 3.970970 3.295624 2.174163 3.476521 4.911674 17 C 2.523768 1.549727 2.534036 2.963539 3.473522 18 H 3.476510 2.174183 3.295646 3.970978 4.310965 19 O 2.941810 2.494466 3.487433 3.495735 3.939891 20 O 3.495819 3.487489 2.494492 2.941923 4.570378 21 C 3.281266 3.360287 3.360229 3.281252 4.347603 22 H 4.346335 4.347836 4.347814 4.346345 5.395502 23 H 2.963911 3.533209 3.533138 2.963884 3.930932 6 7 8 9 10 6 H 0.000000 7 H 2.931835 0.000000 8 H 2.353642 1.757841 0.000000 9 C 3.433531 3.282732 3.865288 0.000000 10 H 4.244543 4.139157 4.902539 1.087488 0.000000 11 C 3.865269 2.764871 3.433541 1.338866 2.146239 12 H 4.902525 3.339310 4.244540 2.146243 2.557180 13 H 4.189774 2.500600 2.513104 3.340336 4.300073 14 H 2.513095 4.174017 4.189810 2.182823 2.506000 15 C 3.353164 3.473519 2.755213 2.845578 3.853830 16 H 4.419477 4.310943 3.736027 3.265678 4.129773 17 C 2.755116 3.961781 3.353208 2.453471 3.299005 18 H 3.735933 4.911662 4.419529 2.737513 3.316475 19 O 2.601636 4.570289 3.488106 3.756374 4.583513 20 O 3.488139 3.940007 2.601838 4.145012 5.183960 21 C 2.860702 4.347597 2.860734 4.465559 5.446379 22 H 3.819864 5.395526 3.819935 5.463329 6.410041 23 H 2.329068 3.930925 2.329054 4.715050 5.713062 11 12 13 14 15 11 C 0.000000 12 H 1.087488 0.000000 13 H 2.182828 2.506001 0.000000 14 H 3.340334 4.300073 4.775021 0.000000 15 C 2.453443 3.298969 2.180061 3.487644 0.000000 16 H 2.737461 3.316409 2.476736 4.176542 1.093221 17 C 2.845612 3.853865 3.487648 2.180074 1.552031 18 H 3.265741 4.129845 4.176565 2.476745 2.207034 19 O 4.144991 5.183945 4.336680 2.802804 2.367173 20 O 3.756393 4.583514 2.802815 4.336731 1.429684 21 C 4.465543 5.446349 3.935568 3.935654 2.313128 22 H 5.463327 6.410033 4.810712 4.810741 3.155623 23 H 4.715026 5.713022 4.090097 4.090204 2.930985 16 17 18 19 20 16 H 0.000000 17 C 2.207048 0.000000 18 H 2.368441 1.093224 0.000000 19 O 3.097355 1.429660 2.039979 0.000000 20 O 2.039972 2.367156 3.097289 2.293451 0.000000 21 C 3.095314 2.313128 3.095299 1.413101 1.413061 22 H 3.707178 3.155592 3.707118 2.050321 2.050313 23 H 3.877250 2.930986 3.877245 2.072716 2.072734 21 22 23 21 C 0.000000 22 H 1.095564 0.000000 23 H 1.101067 1.793604 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 0.695193 0.777494 1.433667 2 6 0 0.796077 1.294978 -0.027813 3 6 0 0.796030 -1.294988 -0.027652 4 6 0 0.695189 -0.777317 1.433764 5 1 0 1.538276 1.169702 2.010276 6 1 0 -0.215441 1.176939 1.890137 7 1 0 1.538305 -1.169457 2.010370 8 1 0 -0.215418 -1.176703 1.890345 9 6 0 2.020119 0.669370 -0.665989 10 1 0 2.825850 1.278488 -1.068982 11 6 0 2.020104 -0.669495 -0.665899 12 1 0 2.825813 -1.278692 -1.068816 13 1 0 0.821410 -2.387517 -0.052490 14 1 0 0.821488 2.387504 -0.052787 15 6 0 -0.425694 -0.776052 -0.827459 16 1 0 -0.398016 -1.184310 -1.841210 17 6 0 -0.425707 0.775980 -0.827525 18 1 0 -0.398060 1.184131 -1.841324 19 8 0 -1.683353 1.146727 -0.257613 20 8 0 -1.683412 -1.146724 -0.257598 21 6 0 -2.286609 -0.000003 0.306254 22 1 0 -3.353565 0.000040 0.057530 23 1 0 -2.164744 0.000041 1.400556 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0115776 1.1830602 1.0837663 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 677.1268557921 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 2\exo\xlt15exoproduct_dpt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000026 0.000789 -0.000008 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=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.584850249 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 0.000144897 -0.000260702 -0.000117521 2 6 0.001113219 -0.000597672 -0.000407935 3 6 0.001120826 0.000597643 -0.000406551 4 6 0.000143871 0.000260301 -0.000117374 5 1 0.000319849 -0.000007633 0.000063884 6 1 -0.000331482 0.000114966 0.000194514 7 1 0.000319621 0.000007931 0.000065291 8 1 -0.000331252 -0.000114752 0.000192950 9 6 0.000029519 0.001074624 0.000234579 10 1 -0.000191087 -0.000435696 0.000046811 11 6 0.000026271 -0.001076404 0.000233986 12 1 -0.000190879 0.000435990 0.000046713 13 1 -0.000149459 -0.000607996 0.000172580 14 1 -0.000149427 0.000607903 0.000172592 15 6 -0.000818893 -0.001261001 0.000978590 16 1 -0.000140296 -0.000282345 -0.000626338 17 6 -0.000798843 0.001263662 0.000973686 18 1 -0.000140837 0.000283210 -0.000624902 19 8 0.000549765 -0.001259179 -0.000662392 20 8 0.000561532 0.001246473 -0.000665840 21 6 -0.000289920 0.000015886 -0.000574353 22 1 -0.000836074 -0.000002129 0.000008579 23 1 0.000039079 -0.000003080 0.000818451 ------------------------------------------------------------------- Cartesian Forces: Max 0.001263662 RMS 0.000562259 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000842247 RMS 0.000283427 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= -3.48D-04 DEPred=-3.42D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 8.51D-02 DXNew= 8.4853D-01 2.5537D-01 Trust test= 1.02D+00 RLast= 8.51D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00365 0.00615 0.01127 0.01279 0.01608 Eigenvalues --- 0.01831 0.01970 0.02800 0.03131 0.03616 Eigenvalues --- 0.04183 0.04407 0.04466 0.04930 0.04972 Eigenvalues --- 0.05200 0.05205 0.05547 0.06555 0.06885 Eigenvalues --- 0.07450 0.07644 0.07760 0.07798 0.08198 Eigenvalues --- 0.08462 0.08762 0.08871 0.10192 0.10268 Eigenvalues --- 0.11830 0.12033 0.12238 0.14977 0.15985 Eigenvalues --- 0.16309 0.19024 0.20802 0.23675 0.24191 Eigenvalues --- 0.25472 0.25784 0.27284 0.27765 0.27803 Eigenvalues --- 0.30065 0.32625 0.32902 0.32940 0.32943 Eigenvalues --- 0.33112 0.33159 0.33251 0.33285 0.33742 Eigenvalues --- 0.34294 0.35731 0.36095 0.36219 0.36763 Eigenvalues --- 0.38179 0.39340 0.51233 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.66650010D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.02646 -0.02646 Iteration 1 RMS(Cart)= 0.00487823 RMS(Int)= 0.00000779 Iteration 2 RMS(Cart)= 0.00001040 RMS(Int)= 0.00000096 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000096 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93601 0.00016 0.00012 0.00074 0.00086 2.93687 R2 2.93817 -0.00005 0.00007 -0.00016 -0.00009 2.93808 R3 2.06758 0.00028 -0.00004 0.00064 0.00060 2.06818 R4 2.06765 0.00040 -0.00006 0.00096 0.00091 2.06856 R5 2.86400 -0.00029 -0.00016 -0.00112 -0.00128 2.86272 R6 2.06567 0.00060 -0.00002 0.00160 0.00157 2.06725 R7 2.92856 0.00084 -0.00002 0.00298 0.00296 2.93152 R8 2.93601 0.00016 0.00012 0.00074 0.00086 2.93687 R9 2.86402 -0.00030 -0.00016 -0.00113 -0.00129 2.86273 R10 2.06567 0.00060 -0.00002 0.00160 0.00157 2.06725 R11 2.92852 0.00084 -0.00002 0.00300 0.00298 2.93150 R12 2.06758 0.00028 -0.00004 0.00064 0.00060 2.06818 R13 2.06766 0.00040 -0.00006 0.00096 0.00090 2.06856 R14 2.05505 -0.00040 0.00003 -0.00093 -0.00090 2.05415 R15 2.53009 0.00053 0.00011 0.00130 0.00142 2.53151 R16 2.05505 -0.00040 0.00003 -0.00093 -0.00090 2.05415 R17 2.06589 0.00068 -0.00001 0.00188 0.00186 2.06775 R18 2.93291 0.00083 0.00013 0.00305 0.00318 2.93609 R19 2.70171 -0.00042 -0.00039 -0.00199 -0.00238 2.69933 R20 2.06589 0.00068 -0.00001 0.00187 0.00186 2.06776 R21 2.70167 -0.00041 -0.00039 -0.00196 -0.00236 2.69931 R22 2.67037 -0.00015 -0.00040 -0.00143 -0.00183 2.66854 R23 2.67030 -0.00014 -0.00040 -0.00140 -0.00179 2.66850 R24 2.07032 0.00081 0.00011 0.00258 0.00269 2.07301 R25 2.08072 0.00082 0.00019 0.00282 0.00301 2.08372 A1 1.91042 0.00009 0.00003 0.00037 0.00039 1.91081 A2 1.90319 -0.00006 0.00012 -0.00094 -0.00082 1.90237 A3 1.90168 0.00002 -0.00012 0.00080 0.00068 1.90236 A4 1.93739 -0.00005 -0.00005 -0.00155 -0.00160 1.93579 A5 1.94448 -0.00007 -0.00011 0.00031 0.00020 1.94468 A6 1.86563 0.00006 0.00013 0.00103 0.00116 1.86680 A7 1.88709 -0.00026 0.00002 -0.00170 -0.00168 1.88541 A8 1.93467 -0.00004 0.00001 -0.00144 -0.00143 1.93324 A9 1.89935 0.00022 -0.00002 0.00144 0.00142 1.90077 A10 1.96511 0.00014 0.00008 0.00201 0.00209 1.96720 A11 1.85585 0.00005 -0.00013 0.00007 -0.00006 1.85578 A12 1.91905 -0.00011 0.00003 -0.00031 -0.00028 1.91877 A13 1.88707 -0.00026 0.00002 -0.00169 -0.00167 1.88541 A14 1.93467 -0.00004 0.00001 -0.00144 -0.00143 1.93324 A15 1.89939 0.00022 -0.00002 0.00142 0.00139 1.90079 A16 1.96511 0.00014 0.00008 0.00201 0.00209 1.96720 A17 1.85582 0.00005 -0.00013 0.00008 -0.00005 1.85577 A18 1.91905 -0.00011 0.00003 -0.00031 -0.00028 1.91877 A19 1.91042 0.00009 0.00003 0.00037 0.00039 1.91081 A20 1.93739 -0.00005 -0.00005 -0.00155 -0.00159 1.93580 A21 1.94448 -0.00007 -0.00011 0.00031 0.00020 1.94467 A22 1.90316 -0.00006 0.00012 -0.00092 -0.00080 1.90236 A23 1.90171 0.00002 -0.00012 0.00078 0.00066 1.90237 A24 1.86563 0.00006 0.00013 0.00103 0.00116 1.86679 A25 2.12143 0.00023 0.00022 0.00224 0.00247 2.12390 A26 1.99627 0.00005 0.00006 0.00038 0.00044 1.99671 A27 2.16536 -0.00029 -0.00029 -0.00260 -0.00289 2.16247 A28 1.99627 0.00005 0.00006 0.00038 0.00044 1.99671 A29 2.12143 0.00024 0.00022 0.00224 0.00247 2.12389 A30 2.16537 -0.00029 -0.00029 -0.00261 -0.00290 2.16247 A31 1.91089 -0.00011 -0.00005 -0.00089 -0.00094 1.90994 A32 1.91228 -0.00015 0.00003 -0.00049 -0.00046 1.91182 A33 1.98340 0.00071 -0.00009 0.00578 0.00569 1.98909 A34 1.95348 0.00017 -0.00017 -0.00120 -0.00137 1.95210 A35 1.87032 -0.00020 0.00034 -0.00148 -0.00114 1.86918 A36 1.83307 -0.00041 -0.00007 -0.00171 -0.00178 1.83129 A37 1.91226 -0.00015 0.00004 -0.00048 -0.00045 1.91182 A38 1.91089 -0.00011 -0.00005 -0.00089 -0.00094 1.90995 A39 1.98338 0.00071 -0.00009 0.00579 0.00570 1.98907 A40 1.95345 0.00017 -0.00017 -0.00119 -0.00136 1.95209 A41 1.83311 -0.00041 -0.00007 -0.00174 -0.00181 1.83130 A42 1.87036 -0.00020 0.00034 -0.00150 -0.00116 1.86920 A43 1.90092 0.00084 -0.00005 0.00366 0.00361 1.90453 A44 1.90094 0.00084 -0.00005 0.00365 0.00360 1.90454 A45 1.89345 -0.00082 0.00013 -0.00299 -0.00286 1.89059 A46 1.90195 0.00033 0.00018 0.00264 0.00282 1.90477 A47 1.92761 0.00015 0.00016 0.00038 0.00054 1.92816 A48 1.90199 0.00033 0.00018 0.00261 0.00279 1.90477 A49 1.92769 0.00014 0.00016 0.00034 0.00049 1.92818 A50 1.91073 -0.00014 -0.00080 -0.00289 -0.00369 1.90704 D1 -0.95666 -0.00005 0.00011 -0.00043 -0.00032 -0.95699 D2 -3.11846 -0.00002 -0.00002 -0.00086 -0.00087 -3.11933 D3 1.05219 -0.00001 -0.00005 -0.00050 -0.00055 1.05164 D4 1.16582 -0.00009 0.00014 -0.00270 -0.00255 1.16327 D5 -0.99597 -0.00006 0.00002 -0.00312 -0.00310 -0.99907 D6 -3.10851 -0.00005 -0.00001 -0.00277 -0.00278 -3.11129 D7 -3.08692 -0.00004 0.00030 -0.00154 -0.00124 -3.08817 D8 1.03447 -0.00001 0.00018 -0.00197 -0.00179 1.03267 D9 -1.07807 0.00000 0.00015 -0.00162 -0.00147 -1.07954 D10 -0.00003 0.00000 0.00000 0.00002 0.00002 -0.00001 D11 2.10169 -0.00005 0.00014 -0.00188 -0.00173 2.09996 D12 -2.10446 -0.00005 0.00020 -0.00140 -0.00119 -2.10566 D13 -2.10178 0.00005 -0.00014 0.00194 0.00179 -2.09999 D14 -0.00006 0.00000 0.00000 0.00004 0.00004 -0.00002 D15 2.07697 0.00000 0.00006 0.00052 0.00058 2.07755 D16 2.10437 0.00005 -0.00020 0.00146 0.00126 2.10563 D17 -2.07709 0.00000 -0.00006 -0.00044 -0.00050 -2.07759 D18 -0.00007 0.00000 0.00000 0.00004 0.00004 -0.00002 D19 -2.11670 0.00007 0.00006 -0.00063 -0.00057 -2.11727 D20 1.00848 0.00004 -0.00009 0.00055 0.00046 1.00894 D21 0.02665 -0.00008 0.00014 -0.00233 -0.00220 0.02446 D22 -3.13135 -0.00011 -0.00001 -0.00116 -0.00117 -3.13252 D23 2.12926 -0.00009 0.00014 -0.00150 -0.00135 2.12791 D24 -1.02874 -0.00012 -0.00001 -0.00032 -0.00033 -1.02907 D25 -1.05336 0.00016 0.00004 0.00104 0.00109 -1.05227 D26 3.08135 0.00012 0.00026 0.00342 0.00368 3.08503 D27 0.99090 -0.00002 -0.00008 0.00215 0.00207 0.99297 D28 0.97565 -0.00001 -0.00001 -0.00020 -0.00021 0.97544 D29 -1.17283 -0.00005 0.00021 0.00218 0.00239 -1.17045 D30 3.01991 -0.00018 -0.00013 0.00091 0.00077 3.02068 D31 3.10774 0.00013 0.00003 0.00210 0.00212 3.10986 D32 0.95925 0.00009 0.00025 0.00447 0.00472 0.96398 D33 -1.13119 -0.00004 -0.00009 0.00320 0.00311 -1.12809 D34 0.95671 0.00005 -0.00011 0.00040 0.00029 0.95700 D35 -1.16577 0.00009 -0.00015 0.00265 0.00251 -1.16326 D36 3.08699 0.00004 -0.00030 0.00150 0.00120 3.08818 D37 3.11848 0.00002 0.00001 0.00084 0.00085 3.11933 D38 0.99601 0.00006 -0.00002 0.00309 0.00307 0.99908 D39 -1.03442 0.00001 -0.00018 0.00194 0.00176 -1.03266 D40 -1.05213 0.00001 0.00004 0.00047 0.00051 -1.05162 D41 3.10858 0.00005 0.00001 0.00272 0.00273 3.11131 D42 1.07815 0.00000 -0.00015 0.00157 0.00142 1.07957 D43 -1.00851 -0.00004 0.00009 -0.00051 -0.00042 -1.00893 D44 2.11669 -0.00007 -0.00006 0.00063 0.00057 2.11727 D45 3.13134 0.00011 0.00001 0.00118 0.00119 3.13253 D46 -0.02664 0.00008 -0.00014 0.00233 0.00219 -0.02445 D47 1.02874 0.00012 0.00001 0.00034 0.00035 1.02909 D48 -2.12924 0.00009 -0.00014 0.00149 0.00134 -2.12790 D49 -3.08139 -0.00012 -0.00026 -0.00339 -0.00366 -3.08505 D50 1.05326 -0.00015 -0.00004 -0.00099 -0.00103 1.05224 D51 -0.99097 0.00002 0.00008 -0.00211 -0.00203 -0.99301 D52 1.17280 0.00005 -0.00021 -0.00217 -0.00237 1.17043 D53 -0.97573 0.00001 0.00002 0.00024 0.00026 -0.97547 D54 -3.01996 0.00018 0.00014 -0.00089 -0.00075 -3.02071 D55 -0.95927 -0.00009 -0.00025 -0.00446 -0.00471 -0.96398 D56 -3.10780 -0.00013 -0.00003 -0.00206 -0.00208 -3.10988 D57 1.13115 0.00004 0.00010 -0.00318 -0.00309 1.12806 D58 0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00000 D59 -3.12472 0.00002 0.00015 -0.00125 -0.00110 -3.12582 D60 3.12472 -0.00002 -0.00015 0.00124 0.00109 3.12581 D61 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D62 0.00006 0.00000 0.00000 -0.00003 -0.00003 0.00002 D63 2.12316 -0.00013 -0.00015 -0.00228 -0.00243 2.12073 D64 -2.13648 -0.00052 0.00013 -0.00565 -0.00552 -2.14199 D65 -2.12308 0.00013 0.00015 0.00224 0.00239 -2.12069 D66 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D67 2.02358 -0.00039 0.00028 -0.00338 -0.00309 2.02048 D68 2.13661 0.00052 -0.00013 0.00558 0.00544 2.14205 D69 -2.02347 0.00039 -0.00028 0.00333 0.00304 -2.02043 D70 0.00008 0.00000 0.00000 -0.00004 -0.00004 0.00004 D71 1.89047 -0.00006 -0.00022 0.00261 0.00239 1.89286 D72 -2.27942 0.00011 -0.00010 0.00406 0.00396 -2.27546 D73 -0.19934 0.00000 -0.00016 0.00110 0.00094 -0.19840 D74 -1.89059 0.00006 0.00022 -0.00254 -0.00232 -1.89291 D75 0.19921 0.00000 0.00017 -0.00104 -0.00087 0.19833 D76 2.27929 -0.00011 0.00010 -0.00400 -0.00390 2.27540 D77 -0.33329 0.00016 -0.00032 0.00238 0.00206 -0.33124 D78 -2.40191 0.00004 -0.00072 -0.00053 -0.00125 -2.40315 D79 1.78175 -0.00010 0.00006 0.00112 0.00118 1.78292 D80 0.33335 -0.00016 0.00032 -0.00241 -0.00209 0.33126 D81 2.40194 -0.00004 0.00071 0.00052 0.00124 2.40318 D82 -1.78165 0.00009 -0.00006 -0.00118 -0.00124 -1.78288 Item Value Threshold Converged? Maximum Force 0.000842 0.000450 NO RMS Force 0.000283 0.000300 YES Maximum Displacement 0.027915 0.001800 NO RMS Displacement 0.004875 0.001200 NO Predicted change in Energy=-3.145805D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.696537 0.777533 1.436987 2 6 0 0.791739 1.295687 -0.025119 3 6 0 0.791722 -1.295687 -0.024852 4 6 0 0.696535 -0.777230 1.437147 5 1 0 1.543640 1.168247 2.009303 6 1 0 -0.212069 1.177375 1.898276 7 1 0 1.543647 -1.167831 2.009528 8 1 0 -0.212062 -1.176974 1.898540 9 6 0 2.013521 0.669736 -0.665677 10 1 0 2.819086 1.275971 -1.072049 11 6 0 2.013512 -0.669879 -0.665543 12 1 0 2.819068 -1.276209 -1.071793 13 1 0 0.816038 -2.389115 -0.047821 14 1 0 0.816063 2.389110 -0.048313 15 6 0 -0.433217 -0.776933 -0.822909 16 1 0 -0.405299 -1.184219 -1.838107 17 6 0 -0.433224 0.776779 -0.823058 18 1 0 -0.405323 1.183862 -1.838340 19 8 0 -1.692249 1.144743 -0.257531 20 8 0 -1.692273 -1.144790 -0.257354 21 6 0 -2.299581 0.000014 0.303593 22 1 0 -3.367489 0.000006 0.052679 23 1 0 -2.183499 0.000110 1.400124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554124 0.000000 3 C 2.538558 2.591374 0.000000 4 C 1.554764 2.538557 1.554123 0.000000 5 H 1.094434 2.172664 3.282399 2.197688 0.000000 6 H 1.094634 2.172804 3.289689 2.204242 1.759239 7 H 2.197690 3.282388 2.172657 1.094434 2.336078 8 H 2.204241 3.289701 2.172812 1.094635 2.931692 9 C 2.483397 1.514886 2.401320 2.872287 2.761308 10 H 3.323991 2.281794 3.438059 3.875168 3.336630 11 C 2.872292 2.401317 1.514890 2.483396 3.279374 12 H 3.875174 3.438057 2.281797 3.323989 4.134639 13 H 3.499514 3.684952 1.093940 2.194900 4.173247 14 H 2.194899 1.093940 3.684952 3.499513 2.500732 15 C 2.966453 2.536285 1.551283 2.526697 3.963978 16 H 3.973507 3.296932 2.175587 3.479507 4.912742 17 C 2.526690 1.551292 2.536285 2.966450 3.476134 18 H 3.479506 2.175599 3.296941 3.973511 4.313126 19 O 2.951700 2.499400 3.489979 3.503171 3.950958 20 O 3.503217 3.490011 2.499412 2.951752 4.578101 21 C 3.296338 3.367949 3.367918 3.296326 4.364008 22 H 4.363159 4.357065 4.357048 4.363157 5.414088 23 H 2.983346 3.544275 3.544233 2.983325 3.953126 6 7 8 9 10 6 H 0.000000 7 H 2.931706 0.000000 8 H 2.354348 1.759237 0.000000 9 C 3.432900 3.279353 3.865069 0.000000 10 H 4.245050 4.134614 4.901958 1.087012 0.000000 11 C 3.865065 2.761292 3.432906 1.339615 2.144884 12 H 4.901956 3.336613 4.245053 2.144886 2.552179 13 H 4.190960 2.500727 2.512886 3.342496 4.300477 14 H 2.512880 4.173238 4.190970 2.184328 2.509823 15 C 3.357540 3.476132 2.759570 2.846770 3.854084 16 H 4.424367 4.313115 3.741648 3.265338 4.127473 17 C 2.759537 3.963971 3.357552 2.454136 3.299804 18 H 3.741616 4.912742 4.424383 2.736835 3.315493 19 O 2.615244 4.578054 3.497137 3.758317 4.586154 20 O 3.497169 3.951008 2.615328 4.146340 5.184223 21 C 2.878698 4.363998 2.878696 4.471114 5.451716 22 H 3.840456 5.414088 3.840469 5.469903 6.416136 23 H 2.349606 3.953110 2.349576 4.725559 5.724100 11 12 13 14 15 11 C 0.000000 12 H 1.087012 0.000000 13 H 2.184330 2.509822 0.000000 14 H 3.342495 4.300477 4.778225 0.000000 15 C 2.454121 3.299785 2.181864 3.490634 0.000000 16 H 2.736805 3.315455 2.479630 4.178968 1.094207 17 C 2.846778 3.854093 3.490635 2.181870 1.553712 18 H 3.265360 4.127498 4.178977 2.479637 2.208302 19 O 4.146323 5.184208 4.338622 2.807820 2.365936 20 O 3.758324 4.586151 2.807824 4.338651 1.428423 21 C 4.471102 5.451697 3.941892 3.941936 2.314297 22 H 5.469896 6.416124 4.818703 4.818726 3.159151 23 H 4.725545 5.724076 4.099045 4.099106 2.934137 16 17 18 19 20 16 H 0.000000 17 C 2.208307 0.000000 18 H 2.368082 1.094209 0.000000 19 O 3.094920 1.428413 2.038791 0.000000 20 O 2.038784 2.365936 3.094895 2.289533 0.000000 21 C 3.094769 2.314303 3.094768 1.412132 1.412112 22 H 3.708373 3.159146 3.708355 2.052579 2.052566 23 H 3.879533 2.934147 3.879540 2.073483 2.073483 21 22 23 21 C 0.000000 22 H 1.096989 0.000000 23 H 1.102658 1.793722 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 0.705959 0.777424 1.433626 2 6 0 0.797520 1.295684 -0.028675 3 6 0 0.797489 -1.295690 -0.028597 4 6 0 0.705949 -0.777339 1.433673 5 1 0 1.554487 1.168092 2.003858 6 1 0 -0.201492 1.177237 1.897207 7 1 0 1.554482 -1.167986 2.003913 8 1 0 -0.201498 -1.177111 1.897299 9 6 0 2.017698 0.669773 -0.672321 10 1 0 2.822251 1.276033 -1.080656 11 6 0 2.017682 -0.669843 -0.672285 12 1 0 2.822220 -1.276146 -1.080585 13 1 0 0.821742 -2.389117 -0.051706 14 1 0 0.821792 2.389108 -0.051850 15 6 0 -0.429432 -0.776872 -0.823561 16 1 0 -0.404046 -1.184084 -1.838855 17 6 0 -0.429430 0.776840 -0.823597 18 1 0 -0.404057 1.183998 -1.838916 19 8 0 -1.687041 1.144770 -0.254907 20 8 0 -1.687077 -1.144763 -0.254897 21 6 0 -2.292979 0.000003 0.307645 22 1 0 -3.361508 0.000019 0.059393 23 1 0 -2.174165 0.000019 1.403884 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0116110 1.1797050 1.0812236 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 676.7339979173 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 2\exo\xlt15exoproduct_dpt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000013 -0.001537 -0.000001 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=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.584876125 A.U. after 9 cycles NFock= 9 Conv=0.40D-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 -0.000082302 -0.000174278 -0.000144700 2 6 0.000165409 -0.000130972 -0.000054093 3 6 0.000168559 0.000130924 -0.000054181 4 6 -0.000082888 0.000174048 -0.000144463 5 1 0.000028542 0.000072880 0.000014446 6 1 -0.000136690 0.000009733 0.000080573 7 1 0.000028516 -0.000072478 0.000014806 8 1 -0.000136594 -0.000009852 0.000079880 9 6 -0.000075518 -0.000008694 0.000004212 10 1 -0.000061517 -0.000054909 0.000022174 11 6 -0.000075971 0.000007753 0.000005759 12 1 -0.000061456 0.000055072 0.000022203 13 1 -0.000028359 -0.000069692 0.000038542 14 1 -0.000028245 0.000069714 0.000038509 15 6 -0.000174784 -0.000357501 0.000057095 16 1 0.000001132 -0.000109613 -0.000044816 17 6 -0.000167885 0.000356814 0.000056935 18 1 0.000000736 0.000110109 -0.000043876 19 8 0.000251714 0.000253074 -0.000145265 20 8 0.000258813 -0.000258638 -0.000147811 21 6 -0.000056439 0.000007017 0.000603555 22 1 0.000117217 -0.000000010 -0.000267323 23 1 0.000148011 -0.000000500 0.000007839 ------------------------------------------------------------------- Cartesian Forces: Max 0.000603555 RMS 0.000144612 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000328473 RMS 0.000089399 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=-3.15D-05 R= 8.23D-01 TightC=F SS= 1.41D+00 RLast= 2.56D-02 DXNew= 8.4853D-01 7.6742D-02 Trust test= 8.23D-01 RLast= 2.56D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00365 0.00616 0.01122 0.01283 0.01609 Eigenvalues --- 0.01828 0.01998 0.02941 0.03131 0.03611 Eigenvalues --- 0.04185 0.04414 0.04524 0.04930 0.04931 Eigenvalues --- 0.05188 0.05198 0.05733 0.06549 0.06889 Eigenvalues --- 0.07447 0.07644 0.07762 0.07814 0.08139 Eigenvalues --- 0.08173 0.08871 0.09508 0.10262 0.10289 Eigenvalues --- 0.11818 0.11997 0.12223 0.14576 0.15987 Eigenvalues --- 0.16330 0.19028 0.21049 0.23978 0.24204 Eigenvalues --- 0.25488 0.25786 0.27742 0.27806 0.28337 Eigenvalues --- 0.30257 0.32563 0.32902 0.32943 0.32947 Eigenvalues --- 0.33057 0.33148 0.33159 0.33285 0.33479 Eigenvalues --- 0.33877 0.35272 0.36086 0.36219 0.36239 Eigenvalues --- 0.38302 0.39342 0.51067 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-2.84265858D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.84383 0.16867 -0.01250 Iteration 1 RMS(Cart)= 0.00206800 RMS(Int)= 0.00000147 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 2.93687 -0.00004 -0.00008 -0.00003 -0.00011 2.93676 R2 2.93808 -0.00009 0.00005 -0.00034 -0.00029 2.93779 R3 2.06818 0.00006 -0.00011 0.00028 0.00017 2.06835 R4 2.06856 0.00015 -0.00017 0.00061 0.00044 2.06900 R5 2.86272 -0.00009 0.00012 -0.00053 -0.00040 2.86232 R6 2.06725 0.00007 -0.00026 0.00051 0.00025 2.06750 R7 2.93152 -0.00022 -0.00047 0.00021 -0.00027 2.93125 R8 2.93687 -0.00004 -0.00008 -0.00003 -0.00011 2.93675 R9 2.86273 -0.00009 0.00013 -0.00053 -0.00041 2.86232 R10 2.06725 0.00007 -0.00026 0.00051 0.00025 2.06750 R11 2.93150 -0.00021 -0.00047 0.00022 -0.00026 2.93124 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 2.05415 -0.00008 0.00016 -0.00040 -0.00025 2.05391 R15 2.53151 0.00002 -0.00017 -0.00001 -0.00018 2.53133 R16 2.05415 -0.00008 0.00016 -0.00040 -0.00025 2.05391 R17 2.06775 0.00008 -0.00030 0.00060 0.00030 2.06805 R18 2.93609 0.00033 -0.00044 0.00217 0.00173 2.93782 R19 2.69933 -0.00031 0.00019 -0.00078 -0.00060 2.69873 R20 2.06776 0.00008 -0.00030 0.00060 0.00030 2.06806 R21 2.69931 -0.00031 0.00018 -0.00077 -0.00059 2.69872 R22 2.66854 0.00023 0.00010 0.00034 0.00043 2.66898 R23 2.66850 0.00023 0.00009 0.00036 0.00045 2.66895 R24 2.07301 -0.00005 -0.00037 0.00035 -0.00001 2.07299 R25 2.08372 0.00002 -0.00038 0.00054 0.00017 2.08389 A1 1.91081 0.00003 -0.00005 0.00013 0.00008 1.91090 A2 1.90237 -0.00004 0.00019 -0.00052 -0.00033 1.90204 A3 1.90236 0.00002 -0.00016 0.00038 0.00022 1.90258 A4 1.93579 -0.00001 0.00023 0.00016 0.00039 1.93619 A5 1.94468 -0.00001 -0.00008 -0.00025 -0.00033 1.94434 A6 1.86680 0.00000 -0.00012 0.00008 -0.00004 1.86676 A7 1.88541 0.00005 0.00027 0.00040 0.00068 1.88609 A8 1.93324 0.00000 0.00023 -0.00061 -0.00038 1.93285 A9 1.90077 -0.00012 -0.00023 -0.00088 -0.00111 1.89966 A10 1.96720 0.00003 -0.00029 0.00076 0.00047 1.96767 A11 1.85578 0.00003 -0.00005 0.00049 0.00043 1.85622 A12 1.91877 0.00000 0.00006 -0.00016 -0.00010 1.91867 A13 1.88541 0.00005 0.00027 0.00041 0.00068 1.88608 A14 1.93324 0.00000 0.00023 -0.00061 -0.00038 1.93285 A15 1.90079 -0.00012 -0.00023 -0.00089 -0.00112 1.89967 A16 1.96720 0.00003 -0.00029 0.00076 0.00047 1.96767 A17 1.85577 0.00003 -0.00005 0.00049 0.00044 1.85621 A18 1.91877 0.00000 0.00006 -0.00016 -0.00010 1.91867 A19 1.91081 0.00003 -0.00005 0.00013 0.00008 1.91090 A20 1.93580 -0.00001 0.00023 0.00016 0.00039 1.93619 A21 1.94467 -0.00001 -0.00008 -0.00025 -0.00033 1.94434 A22 1.90236 -0.00004 0.00018 -0.00051 -0.00033 1.90203 A23 1.90237 0.00002 -0.00016 0.00037 0.00021 1.90258 A24 1.86679 0.00000 -0.00012 0.00009 -0.00004 1.86676 A25 2.12390 0.00000 -0.00028 0.00040 0.00012 2.12402 A26 1.99671 0.00002 -0.00004 0.00016 0.00012 1.99683 A27 2.16247 -0.00002 0.00032 -0.00055 -0.00024 2.16223 A28 1.99671 0.00002 -0.00004 0.00016 0.00012 1.99683 A29 2.12389 0.00000 -0.00028 0.00040 0.00013 2.12402 A30 2.16247 -0.00002 0.00032 -0.00055 -0.00024 2.16223 A31 1.90994 0.00006 0.00012 0.00025 0.00038 1.91032 A32 1.91182 -0.00002 0.00009 -0.00035 -0.00027 1.91156 A33 1.98909 -0.00018 -0.00093 -0.00029 -0.00122 1.98786 A34 1.95210 0.00000 0.00013 0.00083 0.00097 1.95307 A35 1.86918 0.00005 0.00034 -0.00002 0.00032 1.86950 A36 1.83129 0.00009 0.00024 -0.00040 -0.00016 1.83114 A37 1.91182 -0.00002 0.00009 -0.00035 -0.00026 1.91155 A38 1.90995 0.00006 0.00012 0.00025 0.00038 1.91032 A39 1.98907 -0.00018 -0.00093 -0.00029 -0.00122 1.98786 A40 1.95209 0.00000 0.00013 0.00084 0.00097 1.95306 A41 1.83130 0.00009 0.00025 -0.00041 -0.00016 1.83114 A42 1.86920 0.00005 0.00034 -0.00003 0.00031 1.86951 A43 1.90453 -0.00019 -0.00059 0.00035 -0.00024 1.90429 A44 1.90454 -0.00019 -0.00059 0.00034 -0.00024 1.90429 A45 1.89059 0.00017 0.00051 -0.00058 -0.00007 1.89053 A46 1.90477 -0.00016 -0.00035 -0.00084 -0.00119 1.90358 A47 1.92816 -0.00003 -0.00001 0.00037 0.00036 1.92851 A48 1.90477 -0.00016 -0.00035 -0.00084 -0.00120 1.90358 A49 1.92818 -0.00003 0.00000 0.00035 0.00035 1.92853 A50 1.90704 0.00022 0.00020 0.00149 0.00169 1.90873 D1 -0.95699 0.00008 0.00010 0.00054 0.00065 -0.95634 D2 -3.11933 0.00000 0.00013 -0.00028 -0.00015 -3.11948 D3 1.05164 0.00008 0.00006 0.00087 0.00094 1.05258 D4 1.16327 0.00006 0.00047 0.00050 0.00097 1.16424 D5 -0.99907 -0.00001 0.00049 -0.00032 0.00018 -0.99890 D6 -3.11129 0.00007 0.00043 0.00083 0.00126 -3.11003 D7 -3.08817 0.00005 0.00034 0.00053 0.00086 -3.08730 D8 1.03267 -0.00002 0.00036 -0.00029 0.00007 1.03275 D9 -1.07954 0.00006 0.00030 0.00086 0.00116 -1.07839 D10 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D11 2.09996 -0.00004 0.00034 -0.00044 -0.00010 2.09986 D12 -2.10566 -0.00004 0.00028 -0.00039 -0.00010 -2.10576 D13 -2.09999 0.00004 -0.00035 0.00046 0.00012 -2.09987 D14 -0.00002 0.00000 -0.00001 0.00002 0.00001 -0.00001 D15 2.07755 -0.00001 -0.00006 0.00007 0.00001 2.07756 D16 2.10563 0.00004 -0.00029 0.00041 0.00012 2.10575 D17 -2.07759 0.00001 0.00005 -0.00003 0.00002 -2.07757 D18 -0.00002 0.00000 -0.00001 0.00002 0.00001 -0.00001 D19 -2.11727 -0.00006 0.00012 -0.00109 -0.00097 -2.11824 D20 1.00894 -0.00009 -0.00011 -0.00058 -0.00069 1.00825 D21 0.02446 -0.00001 0.00041 -0.00108 -0.00067 0.02378 D22 -3.13252 -0.00003 0.00018 -0.00057 -0.00039 -3.13292 D23 2.12791 0.00003 0.00028 -0.00052 -0.00024 2.12767 D24 -1.02907 0.00001 0.00005 0.00000 0.00004 -1.02903 D25 -1.05227 -0.00005 -0.00015 -0.00057 -0.00072 -1.05299 D26 3.08503 -0.00008 -0.00045 -0.00155 -0.00200 3.08303 D27 0.99297 -0.00006 -0.00036 -0.00150 -0.00186 0.99110 D28 0.97544 -0.00003 0.00003 -0.00028 -0.00025 0.97519 D29 -1.17045 -0.00006 -0.00028 -0.00126 -0.00154 -1.17198 D30 3.02068 -0.00005 -0.00018 -0.00121 -0.00140 3.01928 D31 3.10986 0.00003 -0.00032 0.00084 0.00052 3.11038 D32 0.96398 0.00000 -0.00062 -0.00014 -0.00076 0.96322 D33 -1.12809 0.00001 -0.00053 -0.00009 -0.00062 -1.12871 D34 0.95700 -0.00008 -0.00010 -0.00056 -0.00065 0.95634 D35 -1.16326 -0.00006 -0.00046 -0.00052 -0.00098 -1.16424 D36 3.08818 -0.00005 -0.00033 -0.00055 -0.00087 3.08731 D37 3.11933 0.00000 -0.00013 0.00027 0.00014 3.11948 D38 0.99908 0.00001 -0.00049 0.00031 -0.00018 0.99890 D39 -1.03266 0.00002 -0.00036 0.00028 -0.00008 -1.03274 D40 -1.05162 -0.00008 -0.00006 -0.00089 -0.00095 -1.05257 D41 3.11131 -0.00006 -0.00042 -0.00085 -0.00127 3.11004 D42 1.07957 -0.00006 -0.00029 -0.00088 -0.00117 1.07840 D43 -1.00893 0.00009 0.00011 0.00058 0.00069 -1.00825 D44 2.11727 0.00006 -0.00012 0.00109 0.00097 2.11824 D45 3.13253 0.00003 -0.00018 0.00057 0.00039 3.13292 D46 -0.02445 0.00001 -0.00041 0.00108 0.00067 -0.02378 D47 1.02909 -0.00001 -0.00005 0.00000 -0.00005 1.02903 D48 -2.12790 -0.00003 -0.00028 0.00051 0.00023 -2.12766 D49 -3.08505 0.00008 0.00045 0.00156 0.00201 -3.08304 D50 1.05224 0.00005 0.00014 0.00059 0.00073 1.05297 D51 -0.99301 0.00006 0.00036 0.00152 0.00188 -0.99113 D52 1.17043 0.00006 0.00027 0.00127 0.00154 1.17197 D53 -0.97547 0.00003 -0.00003 0.00030 0.00026 -0.97521 D54 -3.02071 0.00005 0.00018 0.00123 0.00141 -3.01930 D55 -0.96398 0.00000 0.00062 0.00014 0.00076 -0.96322 D56 -3.10988 -0.00003 0.00031 -0.00083 -0.00051 -3.11040 D57 1.12806 -0.00001 0.00053 0.00010 0.00063 1.12869 D58 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 D59 -3.12582 0.00003 0.00024 -0.00054 -0.00029 -3.12611 D60 3.12581 -0.00003 -0.00024 0.00054 0.00030 3.12611 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D63 2.12073 0.00006 0.00031 0.00062 0.00093 2.12166 D64 -2.14199 0.00017 0.00092 0.00076 0.00168 -2.14031 D65 -2.12069 -0.00006 -0.00030 -0.00064 -0.00094 -2.12163 D66 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 D67 2.02048 0.00011 0.00062 0.00013 0.00075 2.02123 D68 2.14205 -0.00017 -0.00091 -0.00079 -0.00170 2.14035 D69 -2.02043 -0.00011 -0.00061 -0.00016 -0.00077 -2.02120 D70 0.00004 0.00000 0.00001 -0.00002 -0.00001 0.00002 D71 1.89286 -0.00010 -0.00048 -0.00197 -0.00245 1.89041 D72 -2.27546 -0.00010 -0.00066 -0.00185 -0.00252 -2.27797 D73 -0.19840 -0.00003 -0.00022 -0.00111 -0.00133 -0.19973 D74 -1.89291 0.00010 0.00047 0.00200 0.00247 -1.89045 D75 0.19833 0.00003 0.00022 0.00114 0.00136 0.19969 D76 2.27540 0.00010 0.00066 0.00188 0.00254 2.27793 D77 -0.33124 -0.00008 -0.00047 -0.00183 -0.00230 -0.33354 D78 -2.40315 0.00012 -0.00014 -0.00001 -0.00015 -2.40331 D79 1.78292 -0.00003 -0.00016 -0.00154 -0.00170 1.78122 D80 0.33126 0.00008 0.00048 0.00182 0.00229 0.33355 D81 2.40318 -0.00012 0.00014 0.00000 0.00014 2.40332 D82 -1.78288 0.00003 0.00017 0.00152 0.00168 -1.78120 Item Value Threshold Converged? Maximum Force 0.000328 0.000450 YES RMS Force 0.000089 0.000300 YES Maximum Displacement 0.012586 0.001800 NO RMS Displacement 0.002069 0.001200 NO Predicted change in Energy=-3.908896D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.694170 0.777453 1.435924 2 6 0 0.791903 1.295712 -0.025914 3 6 0 0.791893 -1.295714 -0.025649 4 6 0 0.694167 -0.777156 1.436083 5 1 0 1.540285 1.168598 2.009578 6 1 0 -0.215494 1.177040 1.895901 7 1 0 1.540283 -1.168188 2.009811 8 1 0 -0.215495 -1.176645 1.896150 9 6 0 2.013905 0.669690 -0.665477 10 1 0 2.819671 1.275641 -1.071527 11 6 0 2.013901 -0.669831 -0.665340 12 1 0 2.819662 -1.275871 -1.071266 13 1 0 0.816072 -2.389289 -0.048077 14 1 0 0.816087 2.389282 -0.048565 15 6 0 -0.432843 -0.777393 -0.824036 16 1 0 -0.405613 -1.185722 -1.839007 17 6 0 -0.432847 0.777235 -0.824186 18 1 0 -0.405628 1.185362 -1.839240 19 8 0 -1.690848 1.144903 -0.256974 20 8 0 -1.690862 -1.144950 -0.256778 21 6 0 -2.296235 0.000021 0.306511 22 1 0 -3.364467 0.000006 0.057014 23 1 0 -2.176839 0.000122 1.402774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554064 0.000000 3 C 2.538458 2.591426 0.000000 4 C 1.554609 2.538458 1.554064 0.000000 5 H 1.094524 2.172433 3.282541 2.197901 0.000000 6 H 1.094869 2.173087 3.289635 2.204041 1.759475 7 H 2.197902 3.282538 2.172430 1.094524 2.336785 8 H 2.204042 3.289640 2.173090 1.094869 2.931858 9 C 2.483788 1.514673 2.401148 2.872565 2.762091 10 H 3.324644 2.281569 3.437676 3.875546 3.337889 11 C 2.872566 2.401147 1.514675 2.483787 3.280140 12 H 3.875547 3.437675 2.281570 3.324643 4.135679 13 H 3.499340 3.685147 1.094072 2.194667 4.173366 14 H 2.194667 1.094072 3.685147 3.499339 2.500097 15 C 2.965658 2.536684 1.551147 2.525527 3.963519 16 H 3.973507 3.298312 2.175864 3.478887 4.913344 17 C 2.525523 1.551151 2.536684 2.965655 3.475146 18 H 3.478886 2.175869 3.298319 3.973508 4.312802 19 O 2.947751 2.498036 3.489144 3.499864 3.946902 20 O 3.499894 3.489162 2.498044 2.947781 4.574843 21 C 3.289757 3.365400 3.365382 3.289748 4.357166 22 H 4.356415 4.354439 4.354429 4.356412 5.406913 23 H 2.974565 3.540216 3.540191 2.974549 3.943419 6 7 8 9 10 6 H 0.000000 7 H 2.931864 0.000000 8 H 2.353685 1.759474 0.000000 9 C 3.433407 3.280134 3.865374 0.000000 10 H 4.245890 4.135672 4.902352 1.086882 0.000000 11 C 3.865371 2.762084 3.433409 1.339522 2.144555 12 H 4.902350 3.337881 4.245891 2.144556 2.551512 13 H 4.190690 2.500095 2.512898 3.342655 4.300415 14 H 2.512895 4.173363 4.190694 2.184569 2.510179 15 C 3.356353 3.475146 2.757907 2.847064 3.854225 16 H 4.423610 4.312797 3.740003 3.267078 4.129139 17 C 2.757891 3.963516 3.356355 2.454252 3.299767 18 H 3.739986 4.913345 4.423614 2.738207 3.316638 19 O 2.610090 4.574813 3.493164 3.757379 4.585343 20 O 3.493190 3.946931 2.610136 4.145511 5.183434 21 C 2.870718 4.357157 2.870710 4.468840 5.449651 22 H 3.831833 5.406910 3.831834 5.467848 6.414391 23 H 2.339911 3.943404 2.339886 4.721051 5.719636 11 12 13 14 15 11 C 0.000000 12 H 1.086882 0.000000 13 H 2.184569 2.510177 0.000000 14 H 3.342655 4.300416 4.778571 0.000000 15 C 2.454244 3.299757 2.181767 3.491277 0.000000 16 H 2.738191 3.316618 2.479620 4.180775 1.094368 17 C 2.847071 3.854233 3.491278 2.181770 1.554628 18 H 3.267095 4.129159 4.180783 2.479622 2.209930 19 O 4.145503 5.183428 4.338064 2.806535 2.366297 20 O 3.757384 4.585342 2.806538 4.338081 1.428107 21 C 4.468834 5.449641 3.939669 3.939695 2.314031 22 H 5.467845 6.414385 4.816294 4.816308 3.158325 23 H 4.721042 5.719621 4.095335 4.095373 2.933382 16 17 18 19 20 16 H 0.000000 17 C 2.209933 0.000000 18 H 2.371084 1.094368 0.000000 19 O 3.096203 1.428102 2.038871 0.000000 20 O 2.038866 2.366295 3.096186 2.289854 0.000000 21 C 3.095753 2.314034 3.095751 1.412361 1.412349 22 H 3.708863 3.158321 3.708851 2.051921 2.051912 23 H 3.879769 2.933388 3.879773 2.074000 2.074000 21 22 23 21 C 0.000000 22 H 1.096981 0.000000 23 H 1.102746 1.794863 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 0.701552 0.777331 1.433509 2 6 0 0.797445 1.295711 -0.028408 3 6 0 0.797428 -1.295715 -0.028359 4 6 0 0.701544 -0.777278 1.433538 5 1 0 1.548390 1.168425 2.006130 6 1 0 -0.207531 1.176882 1.894664 7 1 0 1.548382 -1.168360 2.006168 8 1 0 -0.207539 -1.176803 1.894717 9 6 0 2.018640 0.669740 -0.669561 10 1 0 2.823896 1.275721 -1.076576 11 6 0 2.018632 -0.669782 -0.669536 12 1 0 2.823880 -1.275790 -1.076528 13 1 0 0.821576 -2.389288 -0.050909 14 1 0 0.821605 2.389283 -0.050999 15 6 0 -0.428311 -0.777324 -0.825160 16 1 0 -0.402360 -1.185568 -1.840199 17 6 0 -0.428310 0.777304 -0.825181 18 1 0 -0.402368 1.185516 -1.840234 19 8 0 -1.685595 1.144929 -0.256354 20 8 0 -1.685616 -1.144925 -0.256349 21 6 0 -2.290275 0.000002 0.307797 22 1 0 -3.358821 0.000011 0.059646 23 1 0 -2.169499 0.000010 1.403909 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0115035 1.1809831 1.0821739 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 676.8646932535 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 2\exo\xlt15exoproduct_dpt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000005 0.000592 -0.000001 Ang= -0.07 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.584879990 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 0.000002561 -0.000059064 0.000021459 2 6 0.000071451 -0.000033172 -0.000026514 3 6 0.000073209 0.000033060 -0.000026595 4 6 0.000002322 0.000059009 0.000021760 5 1 -0.000010219 0.000010796 0.000020141 6 1 0.000042685 0.000008581 -0.000009682 7 1 -0.000010260 -0.000010648 0.000020225 8 1 0.000042694 -0.000008619 -0.000009953 9 6 -0.000069869 0.000046925 0.000038073 10 1 -0.000000641 0.000008384 -0.000004543 11 6 -0.000070484 -0.000047312 0.000038538 12 1 -0.000000569 -0.000008289 -0.000004563 13 1 -0.000000396 0.000013030 0.000003872 14 1 -0.000000253 -0.000013017 0.000003856 15 6 -0.000056433 -0.000089079 -0.000019153 16 1 -0.000019203 0.000013755 0.000027119 17 6 -0.000052506 0.000088870 -0.000019410 18 1 -0.000019496 -0.000013443 0.000027500 19 8 0.000071665 0.000087218 -0.000082476 20 8 0.000075537 -0.000090610 -0.000083745 21 6 -0.000224327 0.000003923 0.000205795 22 1 0.000093232 0.000000037 -0.000026648 23 1 0.000059300 -0.000000334 -0.000115057 ------------------------------------------------------------------- Cartesian Forces: Max 0.000224327 RMS 0.000057666 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000108745 RMS 0.000024688 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= -3.87D-06 DEPred=-3.91D-06 R= 9.89D-01 TightC=F SS= 1.41D+00 RLast= 1.10D-02 DXNew= 8.4853D-01 3.2870D-02 Trust test= 9.89D-01 RLast= 1.10D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00365 0.00616 0.01117 0.01260 0.01609 Eigenvalues --- 0.01827 0.01994 0.02974 0.03133 0.03612 Eigenvalues --- 0.04183 0.04416 0.04567 0.04931 0.05031 Eigenvalues --- 0.05185 0.05195 0.05828 0.06550 0.06911 Eigenvalues --- 0.07441 0.07645 0.07763 0.07816 0.08173 Eigenvalues --- 0.08771 0.08868 0.09289 0.10261 0.10337 Eigenvalues --- 0.11814 0.11993 0.12223 0.14572 0.15988 Eigenvalues --- 0.16321 0.19028 0.20682 0.23352 0.24201 Eigenvalues --- 0.25471 0.25786 0.27742 0.27806 0.28783 Eigenvalues --- 0.29795 0.32399 0.32902 0.32936 0.32943 Eigenvalues --- 0.33153 0.33159 0.33285 0.33355 0.33848 Eigenvalues --- 0.34712 0.35314 0.36083 0.36219 0.36695 Eigenvalues --- 0.37043 0.39339 0.51069 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-1.98806281D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.01663 -0.01673 -0.00766 0.00776 Iteration 1 RMS(Cart)= 0.00021384 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 2.93676 0.00003 -0.00004 0.00012 0.00009 2.93684 R2 2.93779 -0.00003 -0.00003 -0.00017 -0.00019 2.93759 R3 2.06835 0.00001 0.00001 0.00002 0.00004 2.06839 R4 2.06900 -0.00004 0.00002 -0.00010 -0.00008 2.06893 R5 2.86232 -0.00009 0.00004 -0.00034 -0.00030 2.86202 R6 2.06750 -0.00001 0.00001 -0.00003 -0.00002 2.06748 R7 2.93125 0.00005 0.00000 0.00016 0.00016 2.93141 R8 2.93675 0.00003 -0.00004 0.00012 0.00009 2.93684 R9 2.86232 -0.00009 0.00004 -0.00034 -0.00030 2.86202 R10 2.06750 -0.00001 0.00001 -0.00003 -0.00002 2.06748 R11 2.93124 0.00005 0.00000 0.00016 0.00016 2.93140 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 2.05391 0.00001 -0.00001 0.00001 -0.00001 2.05390 R15 2.53133 0.00001 -0.00004 0.00008 0.00004 2.53137 R16 2.05391 0.00001 -0.00001 0.00001 -0.00001 2.05390 R17 2.06805 -0.00003 0.00001 -0.00008 -0.00007 2.06799 R18 2.93782 0.00007 -0.00001 0.00034 0.00034 2.93816 R19 2.69873 -0.00005 0.00011 -0.00028 -0.00018 2.69856 R20 2.06806 -0.00003 0.00001 -0.00008 -0.00007 2.06799 R21 2.69872 -0.00005 0.00011 -0.00028 -0.00017 2.69855 R22 2.66898 0.00009 0.00013 0.00018 0.00030 2.66928 R23 2.66895 0.00009 0.00012 0.00019 0.00032 2.66927 R24 2.07299 -0.00008 -0.00003 -0.00022 -0.00025 2.07274 R25 2.08389 -0.00011 -0.00005 -0.00027 -0.00032 2.08357 A1 1.91090 0.00000 -0.00001 0.00000 -0.00001 1.91089 A2 1.90204 0.00001 -0.00004 0.00014 0.00010 1.90214 A3 1.90258 -0.00001 0.00004 -0.00010 -0.00006 1.90252 A4 1.93619 0.00000 0.00002 0.00006 0.00008 1.93627 A5 1.94434 0.00002 0.00003 0.00010 0.00012 1.94446 A6 1.86676 -0.00001 -0.00004 -0.00019 -0.00023 1.86653 A7 1.88609 -0.00002 0.00001 -0.00002 -0.00002 1.88607 A8 1.93285 0.00000 -0.00001 -0.00009 -0.00010 1.93276 A9 1.89966 0.00004 -0.00001 0.00025 0.00024 1.89990 A10 1.96767 0.00000 -0.00002 0.00002 0.00001 1.96768 A11 1.85622 0.00000 0.00005 -0.00012 -0.00008 1.85614 A12 1.91867 -0.00002 -0.00001 -0.00003 -0.00004 1.91863 A13 1.88608 -0.00002 0.00001 -0.00002 -0.00002 1.88607 A14 1.93285 0.00000 -0.00001 -0.00009 -0.00010 1.93276 A15 1.89967 0.00004 -0.00001 0.00024 0.00023 1.89990 A16 1.96767 0.00000 -0.00002 0.00002 0.00001 1.96768 A17 1.85621 0.00000 0.00005 -0.00012 -0.00007 1.85614 A18 1.91867 -0.00002 -0.00001 -0.00003 -0.00004 1.91863 A19 1.91090 0.00000 -0.00001 -0.00001 -0.00001 1.91089 A20 1.93619 0.00000 0.00002 0.00006 0.00008 1.93627 A21 1.94434 0.00002 0.00003 0.00010 0.00012 1.94446 A22 1.90203 0.00001 -0.00004 0.00014 0.00010 1.90213 A23 1.90258 -0.00001 0.00004 -0.00010 -0.00006 1.90252 A24 1.86676 -0.00001 -0.00004 -0.00019 -0.00023 1.86653 A25 2.12402 -0.00001 -0.00006 0.00002 -0.00004 2.12398 A26 1.99683 0.00001 -0.00002 0.00002 0.00000 1.99683 A27 2.16223 0.00000 0.00008 -0.00004 0.00004 2.16227 A28 1.99683 0.00001 -0.00002 0.00002 0.00000 1.99683 A29 2.12402 -0.00001 -0.00006 0.00002 -0.00004 2.12398 A30 2.16223 0.00000 0.00008 -0.00004 0.00004 2.16227 A31 1.91032 0.00001 0.00002 0.00010 0.00012 1.91044 A32 1.91156 -0.00002 -0.00001 -0.00010 -0.00012 1.91144 A33 1.98786 0.00001 0.00001 0.00010 0.00011 1.98797 A34 1.95307 0.00000 0.00007 -0.00006 0.00000 1.95307 A35 1.86950 -0.00002 -0.00010 -0.00007 -0.00017 1.86933 A36 1.83114 0.00002 0.00002 0.00003 0.00005 1.83119 A37 1.91155 -0.00002 -0.00001 -0.00010 -0.00012 1.91144 A38 1.91032 0.00001 0.00002 0.00010 0.00012 1.91044 A39 1.98786 0.00001 0.00001 0.00011 0.00011 1.98797 A40 1.95306 0.00000 0.00007 -0.00006 0.00001 1.95307 A41 1.83114 0.00002 0.00002 0.00003 0.00005 1.83119 A42 1.86951 -0.00002 -0.00010 -0.00008 -0.00017 1.86934 A43 1.90429 -0.00002 0.00001 -0.00014 -0.00012 1.90417 A44 1.90429 -0.00002 0.00001 -0.00014 -0.00012 1.90417 A45 1.89053 0.00000 -0.00004 0.00003 -0.00001 1.89052 A46 1.90358 -0.00001 -0.00007 -0.00007 -0.00014 1.90344 A47 1.92851 -0.00002 -0.00004 -0.00018 -0.00022 1.92829 A48 1.90358 -0.00001 -0.00007 -0.00007 -0.00014 1.90344 A49 1.92853 -0.00002 -0.00004 -0.00019 -0.00023 1.92830 A50 1.90873 0.00006 0.00026 0.00047 0.00073 1.90946 D1 -0.95634 0.00000 -0.00002 0.00000 -0.00002 -0.95636 D2 -3.11948 0.00001 0.00000 0.00005 0.00005 -3.11943 D3 1.05258 0.00001 0.00003 -0.00002 0.00001 1.05258 D4 1.16424 0.00000 -0.00003 0.00016 0.00013 1.16438 D5 -0.99890 0.00001 0.00000 0.00021 0.00020 -0.99869 D6 -3.11003 0.00001 0.00002 0.00013 0.00016 -3.10987 D7 -3.08730 -0.00001 -0.00007 -0.00005 -0.00012 -3.08742 D8 1.03275 0.00000 -0.00005 0.00000 -0.00005 1.03269 D9 -1.07839 -0.00001 -0.00002 -0.00007 -0.00010 -1.07848 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 2.09986 0.00001 -0.00004 0.00021 0.00017 2.10003 D12 -2.10576 0.00000 -0.00006 0.00007 0.00001 -2.10575 D13 -2.09987 -0.00001 0.00004 -0.00021 -0.00016 -2.10004 D14 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D15 2.07756 -0.00001 -0.00002 -0.00014 -0.00015 2.07740 D16 2.10575 0.00000 0.00006 -0.00007 0.00000 2.10574 D17 -2.07757 0.00001 0.00002 0.00015 0.00016 -2.07741 D18 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D19 -2.11824 0.00001 -0.00003 -0.00006 -0.00010 -2.11834 D20 1.00825 0.00001 0.00002 0.00001 0.00003 1.00827 D21 0.02378 0.00000 -0.00005 -0.00018 -0.00023 0.02355 D22 -3.13292 0.00000 0.00000 -0.00010 -0.00010 -3.13302 D23 2.12767 -0.00002 -0.00005 -0.00028 -0.00032 2.12735 D24 -1.02903 -0.00002 0.00000 -0.00020 -0.00020 -1.02923 D25 -1.05299 0.00001 -0.00002 0.00009 0.00006 -1.05293 D26 3.08303 0.00001 -0.00011 0.00016 0.00005 3.08308 D27 0.99110 0.00002 -0.00001 0.00012 0.00011 0.99122 D28 0.97519 0.00000 0.00000 0.00012 0.00012 0.97531 D29 -1.17198 0.00001 -0.00009 0.00019 0.00011 -1.17187 D30 3.01928 0.00002 0.00002 0.00015 0.00017 3.01945 D31 3.11038 0.00000 0.00000 0.00006 0.00006 3.11044 D32 0.96322 0.00000 -0.00009 0.00013 0.00004 0.96326 D33 -1.12871 0.00001 0.00002 0.00009 0.00011 -1.12860 D34 0.95634 0.00000 0.00002 0.00000 0.00002 0.95636 D35 -1.16424 0.00000 0.00003 -0.00016 -0.00014 -1.16437 D36 3.08731 0.00001 0.00007 0.00004 0.00012 3.08743 D37 3.11948 -0.00001 0.00000 -0.00005 -0.00005 3.11943 D38 0.99890 -0.00001 0.00000 -0.00021 -0.00020 0.99869 D39 -1.03274 0.00000 0.00005 0.00000 0.00005 -1.03269 D40 -1.05257 -0.00001 -0.00003 0.00002 -0.00001 -1.05258 D41 3.11004 -0.00001 -0.00002 -0.00014 -0.00016 3.10987 D42 1.07840 0.00001 0.00002 0.00007 0.00009 1.07849 D43 -1.00825 -0.00001 -0.00002 -0.00001 -0.00003 -1.00828 D44 2.11824 -0.00001 0.00003 0.00006 0.00010 2.11834 D45 3.13292 0.00000 0.00000 0.00010 0.00010 3.13302 D46 -0.02378 0.00000 0.00005 0.00018 0.00023 -0.02355 D47 1.02903 0.00002 0.00000 0.00020 0.00020 1.02923 D48 -2.12766 0.00002 0.00005 0.00027 0.00032 -2.12734 D49 -3.08304 -0.00001 0.00011 -0.00015 -0.00004 -3.08308 D50 1.05297 -0.00001 0.00002 -0.00008 -0.00005 1.05292 D51 -0.99113 -0.00002 0.00001 -0.00011 -0.00010 -0.99123 D52 1.17197 -0.00001 0.00009 -0.00019 -0.00010 1.17187 D53 -0.97521 0.00000 0.00000 -0.00011 -0.00011 -0.97531 D54 -3.01930 -0.00002 -0.00002 -0.00014 -0.00016 -3.01946 D55 -0.96322 0.00000 0.00009 -0.00013 -0.00004 -0.96326 D56 -3.11040 0.00000 0.00000 -0.00005 -0.00005 -3.11045 D57 1.12869 -0.00001 -0.00002 -0.00008 -0.00010 1.12859 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 -3.12611 0.00000 -0.00005 -0.00008 -0.00013 -3.12624 D60 3.12611 0.00000 0.00005 0.00008 0.00013 3.12624 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 D63 2.12166 0.00000 0.00006 0.00001 0.00007 2.12172 D64 -2.14031 -0.00001 -0.00001 -0.00010 -0.00011 -2.14041 D65 -2.12163 0.00000 -0.00006 -0.00002 -0.00008 -2.12171 D66 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D67 2.02123 -0.00001 -0.00007 -0.00011 -0.00018 2.02105 D68 2.14035 0.00001 0.00001 0.00008 0.00009 2.14043 D69 -2.02120 0.00001 0.00007 0.00009 0.00016 -2.02103 D70 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D71 1.89041 -0.00001 0.00002 -0.00031 -0.00029 1.89012 D72 -2.27797 0.00000 -0.00001 -0.00017 -0.00019 -2.27816 D73 -0.19973 0.00000 0.00003 -0.00026 -0.00024 -0.19997 D74 -1.89045 0.00001 -0.00002 0.00033 0.00030 -1.89014 D75 0.19969 0.00000 -0.00003 0.00028 0.00026 0.19995 D76 2.27793 0.00000 0.00001 0.00019 0.00021 2.27814 D77 -0.33354 0.00000 0.00006 -0.00048 -0.00042 -0.33396 D78 -2.40331 0.00002 0.00021 -0.00038 -0.00017 -2.40347 D79 1.78122 -0.00004 -0.00004 -0.00080 -0.00085 1.78038 D80 0.33355 0.00000 -0.00006 0.00047 0.00041 0.33397 D81 2.40332 -0.00002 -0.00021 0.00037 0.00016 2.40348 D82 -1.78120 0.00004 0.00005 0.00079 0.00083 -1.78036 Item Value Threshold Converged? Maximum Force 0.000109 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.001338 0.001800 YES RMS Displacement 0.000214 0.001200 YES Predicted change in Energy=-2.319082D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5541 -DE/DX = 0.0 ! ! R2 R(1,4) 1.5546 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0945 -DE/DX = 0.0 ! ! R4 R(1,6) 1.0949 -DE/DX = 0.0 ! ! R5 R(2,9) 1.5147 -DE/DX = -0.0001 ! ! R6 R(2,14) 1.0941 -DE/DX = 0.0 ! ! R7 R(2,17) 1.5512 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5541 -DE/DX = 0.0 ! ! R9 R(3,11) 1.5147 -DE/DX = -0.0001 ! ! R10 R(3,13) 1.0941 -DE/DX = 0.0 ! ! R11 R(3,15) 1.5511 -DE/DX = 0.0 ! ! R12 R(4,7) 1.0945 -DE/DX = 0.0 ! ! R13 R(4,8) 1.0949 -DE/DX = 0.0 ! ! R14 R(9,10) 1.0869 -DE/DX = 0.0 ! ! R15 R(9,11) 1.3395 -DE/DX = 0.0 ! ! R16 R(11,12) 1.0869 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0944 -DE/DX = 0.0 ! ! R18 R(15,17) 1.5546 -DE/DX = 0.0001 ! ! R19 R(15,20) 1.4281 -DE/DX = -0.0001 ! ! R20 R(17,18) 1.0944 -DE/DX = 0.0 ! ! R21 R(17,19) 1.4281 -DE/DX = 0.0 ! ! R22 R(19,21) 1.4124 -DE/DX = 0.0001 ! ! R23 R(20,21) 1.4123 -DE/DX = 0.0001 ! ! R24 R(21,22) 1.097 -DE/DX = -0.0001 ! ! R25 R(21,23) 1.1027 -DE/DX = -0.0001 ! ! A1 A(2,1,4) 109.4863 -DE/DX = 0.0 ! ! A2 A(2,1,5) 108.9788 -DE/DX = 0.0 ! ! A3 A(2,1,6) 109.0097 -DE/DX = 0.0 ! ! A4 A(4,1,5) 110.9353 -DE/DX = 0.0 ! ! A5 A(4,1,6) 111.4026 -DE/DX = 0.0 ! ! A6 A(5,1,6) 106.9575 -DE/DX = 0.0 ! ! A7 A(1,2,9) 108.0648 -DE/DX = 0.0 ! ! A8 A(1,2,14) 110.7443 -DE/DX = 0.0 ! ! A9 A(1,2,17) 108.8425 -DE/DX = 0.0 ! ! A10 A(9,2,14) 112.7393 -DE/DX = 0.0 ! ! A11 A(9,2,17) 106.3534 -DE/DX = 0.0 ! ! A12 A(14,2,17) 109.9316 -DE/DX = 0.0 ! ! A13 A(4,3,11) 108.0647 -DE/DX = 0.0 ! ! A14 A(4,3,13) 110.7443 -DE/DX = 0.0 ! ! A15 A(4,3,15) 108.843 -DE/DX = 0.0 ! ! A16 A(11,3,13) 112.7392 -DE/DX = 0.0 ! ! A17 A(11,3,15) 106.3531 -DE/DX = 0.0 ! ! A18 A(13,3,15) 109.9317 -DE/DX = 0.0 ! ! A19 A(1,4,3) 109.4864 -DE/DX = 0.0 ! ! A20 A(1,4,7) 110.9353 -DE/DX = 0.0 ! ! A21 A(1,4,8) 111.4026 -DE/DX = 0.0 ! ! A22 A(3,4,7) 108.9786 -DE/DX = 0.0 ! ! A23 A(3,4,8) 109.01 -DE/DX = 0.0 ! ! A24 A(7,4,8) 106.9574 -DE/DX = 0.0 ! ! A25 A(2,9,10) 121.6974 -DE/DX = 0.0 ! ! A26 A(2,9,11) 114.4097 -DE/DX = 0.0 ! ! A27 A(10,9,11) 123.8867 -DE/DX = 0.0 ! ! A28 A(3,11,9) 114.4097 -DE/DX = 0.0 ! ! A29 A(3,11,12) 121.6974 -DE/DX = 0.0 ! ! A30 A(9,11,12) 123.8869 -DE/DX = 0.0 ! ! A31 A(3,15,16) 109.4534 -DE/DX = 0.0 ! ! A32 A(3,15,17) 109.5242 -DE/DX = 0.0 ! ! A33 A(3,15,20) 113.8962 -DE/DX = 0.0 ! ! A34 A(16,15,17) 111.9025 -DE/DX = 0.0 ! ! A35 A(16,15,20) 107.1144 -DE/DX = 0.0 ! ! A36 A(17,15,20) 104.9164 -DE/DX = 0.0 ! ! A37 A(2,17,15) 109.524 -DE/DX = 0.0 ! ! A38 A(2,17,18) 109.4535 -DE/DX = 0.0 ! ! A39 A(2,17,19) 113.8957 -DE/DX = 0.0 ! ! A40 A(15,17,18) 111.9022 -DE/DX = 0.0 ! ! A41 A(15,17,19) 104.9168 -DE/DX = 0.0 ! ! A42 A(18,17,19) 107.115 -DE/DX = 0.0 ! ! A43 A(17,19,21) 109.1078 -DE/DX = 0.0 ! ! A44 A(15,20,21) 109.1079 -DE/DX = 0.0 ! ! A45 A(19,21,20) 108.3191 -DE/DX = 0.0 ! ! A46 A(19,21,22) 109.0669 -DE/DX = 0.0 ! ! A47 A(19,21,23) 110.4957 -DE/DX = 0.0 ! ! A48 A(20,21,22) 109.067 -DE/DX = 0.0 ! ! A49 A(20,21,23) 110.4966 -DE/DX = 0.0 ! ! A50 A(22,21,23) 109.3621 -DE/DX = 0.0001 ! ! D1 D(4,1,2,9) -54.7943 -DE/DX = 0.0 ! ! D2 D(4,1,2,14) -178.7329 -DE/DX = 0.0 ! ! D3 D(4,1,2,17) 60.3082 -DE/DX = 0.0 ! ! D4 D(5,1,2,9) 66.7062 -DE/DX = 0.0 ! ! D5 D(5,1,2,14) -57.2325 -DE/DX = 0.0 ! ! D6 D(5,1,2,17) -178.1914 -DE/DX = 0.0 ! ! D7 D(6,1,2,9) -176.8894 -DE/DX = 0.0 ! ! D8 D(6,1,2,14) 59.1719 -DE/DX = 0.0 ! ! D9 D(6,1,2,17) -61.787 -DE/DX = 0.0 ! ! D10 D(2,1,4,3) -0.0002 -DE/DX = 0.0 ! ! D11 D(2,1,4,7) 120.3133 -DE/DX = 0.0 ! ! D12 D(2,1,4,8) -120.6512 -DE/DX = 0.0 ! ! D13 D(5,1,4,3) -120.3138 -DE/DX = 0.0 ! ! D14 D(5,1,4,7) -0.0004 -DE/DX = 0.0 ! ! D15 D(5,1,4,8) 119.0352 -DE/DX = 0.0 ! ! D16 D(6,1,4,3) 120.6505 -DE/DX = 0.0 ! ! D17 D(6,1,4,7) -119.036 -DE/DX = 0.0 ! ! D18 D(6,1,4,8) -0.0005 -DE/DX = 0.0 ! ! D19 D(1,2,9,10) -121.3662 -DE/DX = 0.0 ! ! D20 D(1,2,9,11) 57.7683 -DE/DX = 0.0 ! ! D21 D(14,2,9,10) 1.3627 -DE/DX = 0.0 ! ! D22 D(14,2,9,11) -179.5028 -DE/DX = 0.0 ! ! D23 D(17,2,9,10) 121.9064 -DE/DX = 0.0 ! ! D24 D(17,2,9,11) -58.9591 -DE/DX = 0.0 ! ! D25 D(1,2,17,15) -60.332 -DE/DX = 0.0 ! ! D26 D(1,2,17,18) 176.6444 -DE/DX = 0.0 ! ! D27 D(1,2,17,19) 56.7861 -DE/DX = 0.0 ! ! D28 D(9,2,17,15) 55.8741 -DE/DX = 0.0 ! ! D29 D(9,2,17,18) -67.1495 -DE/DX = 0.0 ! ! D30 D(9,2,17,19) 172.9922 -DE/DX = 0.0 ! ! D31 D(14,2,17,15) 178.2118 -DE/DX = 0.0 ! ! D32 D(14,2,17,18) 55.1882 -DE/DX = 0.0 ! ! D33 D(14,2,17,19) -64.6701 -DE/DX = 0.0 ! ! D34 D(11,3,4,1) 54.7945 -DE/DX = 0.0 ! ! D35 D(11,3,4,7) -66.7059 -DE/DX = 0.0 ! ! D36 D(11,3,4,8) 176.8898 -DE/DX = 0.0 ! ! D37 D(13,3,4,1) 178.7329 -DE/DX = 0.0 ! ! D38 D(13,3,4,7) 57.2325 -DE/DX = 0.0 ! ! D39 D(13,3,4,8) -59.1717 -DE/DX = 0.0 ! ! D40 D(15,3,4,1) -60.3077 -DE/DX = 0.0 ! ! D41 D(15,3,4,7) 178.1919 -DE/DX = 0.0 ! ! D42 D(15,3,4,8) 61.7877 -DE/DX = 0.0 ! ! D43 D(4,3,11,9) -57.7684 -DE/DX = 0.0 ! ! D44 D(4,3,11,12) 121.3662 -DE/DX = 0.0 ! ! D45 D(13,3,11,9) 179.5028 -DE/DX = 0.0 ! ! D46 D(13,3,11,12) -1.3626 -DE/DX = 0.0 ! ! D47 D(15,3,11,9) 58.9593 -DE/DX = 0.0 ! ! D48 D(15,3,11,12) -121.9061 -DE/DX = 0.0 ! ! D49 D(4,3,15,16) -176.6451 -DE/DX = 0.0 ! ! D50 D(4,3,15,17) 60.3307 -DE/DX = 0.0 ! ! D51 D(4,3,15,20) -56.7874 -DE/DX = 0.0 ! ! D52 D(11,3,15,16) 67.1489 -DE/DX = 0.0 ! ! D53 D(11,3,15,17) -55.8753 -DE/DX = 0.0 ! ! D54 D(11,3,15,20) -172.9934 -DE/DX = 0.0 ! ! D55 D(13,3,15,16) -55.1885 -DE/DX = 0.0 ! ! D56 D(13,3,15,17) -178.2127 -DE/DX = 0.0 ! ! D57 D(13,3,15,20) 64.6692 -DE/DX = 0.0 ! ! D58 D(2,9,11,3) 0.0001 -DE/DX = 0.0 ! ! D59 D(2,9,11,12) -179.1129 -DE/DX = 0.0 ! ! D60 D(10,9,11,3) 179.1129 -DE/DX = 0.0 ! ! D61 D(10,9,11,12) 0.0 -DE/DX = 0.0 ! ! D62 D(3,15,17,2) 0.0008 -DE/DX = 0.0 ! ! D63 D(3,15,17,18) 121.5619 -DE/DX = 0.0 ! ! D64 D(3,15,17,19) -122.6307 -DE/DX = 0.0 ! ! D65 D(16,15,17,2) -121.5606 -DE/DX = 0.0 ! ! D66 D(16,15,17,18) 0.0005 -DE/DX = 0.0 ! ! D67 D(16,15,17,19) 115.8079 -DE/DX = 0.0 ! ! D68 D(20,15,17,2) 122.6328 -DE/DX = 0.0 ! ! D69 D(20,15,17,18) -115.8061 -DE/DX = 0.0 ! ! D70 D(20,15,17,19) 0.0013 -DE/DX = 0.0 ! ! D71 D(3,15,20,21) 108.3126 -DE/DX = 0.0 ! ! D72 D(16,15,20,21) -130.5182 -DE/DX = 0.0 ! ! D73 D(17,15,20,21) -11.4437 -DE/DX = 0.0 ! ! D74 D(2,17,19,21) -108.3146 -DE/DX = 0.0 ! ! D75 D(15,17,19,21) 11.4414 -DE/DX = 0.0 ! ! D76 D(18,17,19,21) 130.516 -DE/DX = 0.0 ! ! D77 D(17,19,21,20) -19.1102 -DE/DX = 0.0 ! ! D78 D(17,19,21,22) -137.6993 -DE/DX = 0.0 ! ! D79 D(17,19,21,23) 102.0566 -DE/DX = 0.0 ! ! D80 D(15,20,21,19) 19.1112 -DE/DX = 0.0 ! ! D81 D(15,20,21,22) 137.7001 -DE/DX = 0.0 ! ! D82 D(15,20,21,23) -102.0551 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.694170 0.777453 1.435924 2 6 0 0.791903 1.295712 -0.025914 3 6 0 0.791893 -1.295714 -0.025649 4 6 0 0.694167 -0.777156 1.436083 5 1 0 1.540285 1.168598 2.009578 6 1 0 -0.215494 1.177040 1.895901 7 1 0 1.540283 -1.168188 2.009811 8 1 0 -0.215495 -1.176645 1.896150 9 6 0 2.013905 0.669690 -0.665477 10 1 0 2.819671 1.275641 -1.071527 11 6 0 2.013901 -0.669831 -0.665340 12 1 0 2.819662 -1.275871 -1.071266 13 1 0 0.816072 -2.389289 -0.048077 14 1 0 0.816087 2.389282 -0.048565 15 6 0 -0.432843 -0.777393 -0.824036 16 1 0 -0.405613 -1.185722 -1.839007 17 6 0 -0.432847 0.777235 -0.824186 18 1 0 -0.405628 1.185362 -1.839240 19 8 0 -1.690848 1.144903 -0.256974 20 8 0 -1.690862 -1.144950 -0.256778 21 6 0 -2.296235 0.000021 0.306511 22 1 0 -3.364467 0.000006 0.057014 23 1 0 -2.176839 0.000122 1.402774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554064 0.000000 3 C 2.538458 2.591426 0.000000 4 C 1.554609 2.538458 1.554064 0.000000 5 H 1.094524 2.172433 3.282541 2.197901 0.000000 6 H 1.094869 2.173087 3.289635 2.204041 1.759475 7 H 2.197902 3.282538 2.172430 1.094524 2.336785 8 H 2.204042 3.289640 2.173090 1.094869 2.931858 9 C 2.483788 1.514673 2.401148 2.872565 2.762091 10 H 3.324644 2.281569 3.437676 3.875546 3.337889 11 C 2.872566 2.401147 1.514675 2.483787 3.280140 12 H 3.875547 3.437675 2.281570 3.324643 4.135679 13 H 3.499340 3.685147 1.094072 2.194667 4.173366 14 H 2.194667 1.094072 3.685147 3.499339 2.500097 15 C 2.965658 2.536684 1.551147 2.525527 3.963519 16 H 3.973507 3.298312 2.175864 3.478887 4.913344 17 C 2.525523 1.551151 2.536684 2.965655 3.475146 18 H 3.478886 2.175869 3.298319 3.973508 4.312802 19 O 2.947751 2.498036 3.489144 3.499864 3.946902 20 O 3.499894 3.489162 2.498044 2.947781 4.574843 21 C 3.289757 3.365400 3.365382 3.289748 4.357166 22 H 4.356415 4.354439 4.354429 4.356412 5.406913 23 H 2.974565 3.540216 3.540191 2.974549 3.943419 6 7 8 9 10 6 H 0.000000 7 H 2.931864 0.000000 8 H 2.353685 1.759474 0.000000 9 C 3.433407 3.280134 3.865374 0.000000 10 H 4.245890 4.135672 4.902352 1.086882 0.000000 11 C 3.865371 2.762084 3.433409 1.339522 2.144555 12 H 4.902350 3.337881 4.245891 2.144556 2.551512 13 H 4.190690 2.500095 2.512898 3.342655 4.300415 14 H 2.512895 4.173363 4.190694 2.184569 2.510179 15 C 3.356353 3.475146 2.757907 2.847064 3.854225 16 H 4.423610 4.312797 3.740003 3.267078 4.129139 17 C 2.757891 3.963516 3.356355 2.454252 3.299767 18 H 3.739986 4.913345 4.423614 2.738207 3.316638 19 O 2.610090 4.574813 3.493164 3.757379 4.585343 20 O 3.493190 3.946931 2.610136 4.145511 5.183434 21 C 2.870718 4.357157 2.870710 4.468840 5.449651 22 H 3.831833 5.406910 3.831834 5.467848 6.414391 23 H 2.339911 3.943404 2.339886 4.721051 5.719636 11 12 13 14 15 11 C 0.000000 12 H 1.086882 0.000000 13 H 2.184569 2.510177 0.000000 14 H 3.342655 4.300416 4.778571 0.000000 15 C 2.454244 3.299757 2.181767 3.491277 0.000000 16 H 2.738191 3.316618 2.479620 4.180775 1.094368 17 C 2.847071 3.854233 3.491278 2.181770 1.554628 18 H 3.267095 4.129159 4.180783 2.479622 2.209930 19 O 4.145503 5.183428 4.338064 2.806535 2.366297 20 O 3.757384 4.585342 2.806538 4.338081 1.428107 21 C 4.468834 5.449641 3.939669 3.939695 2.314031 22 H 5.467845 6.414385 4.816294 4.816308 3.158325 23 H 4.721042 5.719621 4.095335 4.095373 2.933382 16 17 18 19 20 16 H 0.000000 17 C 2.209933 0.000000 18 H 2.371084 1.094368 0.000000 19 O 3.096203 1.428102 2.038871 0.000000 20 O 2.038866 2.366295 3.096186 2.289854 0.000000 21 C 3.095753 2.314034 3.095751 1.412361 1.412349 22 H 3.708863 3.158321 3.708851 2.051921 2.051912 23 H 3.879769 2.933388 3.879773 2.074000 2.074000 21 22 23 21 C 0.000000 22 H 1.096981 0.000000 23 H 1.102746 1.794863 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 0.701552 0.777331 1.433509 2 6 0 0.797445 1.295711 -0.028408 3 6 0 0.797428 -1.295715 -0.028359 4 6 0 0.701544 -0.777278 1.433538 5 1 0 1.548390 1.168425 2.006130 6 1 0 -0.207531 1.176882 1.894664 7 1 0 1.548382 -1.168360 2.006168 8 1 0 -0.207539 -1.176803 1.894717 9 6 0 2.018640 0.669740 -0.669561 10 1 0 2.823896 1.275721 -1.076576 11 6 0 2.018632 -0.669782 -0.669536 12 1 0 2.823880 -1.275790 -1.076528 13 1 0 0.821576 -2.389288 -0.050909 14 1 0 0.821605 2.389283 -0.050999 15 6 0 -0.428311 -0.777324 -0.825160 16 1 0 -0.402360 -1.185568 -1.840199 17 6 0 -0.428310 0.777304 -0.825181 18 1 0 -0.402368 1.185516 -1.840234 19 8 0 -1.685595 1.144929 -0.256354 20 8 0 -1.685616 -1.144925 -0.256349 21 6 0 -2.290275 0.000002 0.307797 22 1 0 -3.358821 0.000011 0.059646 23 1 0 -2.169499 0.000010 1.403909 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0115035 1.1809831 1.0821739 ********************************************************************** 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 -0.99185 -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 -0.35193 -0.33597 Alpha occ. eigenvalues -- -0.32368 -0.30711 -0.29996 -0.26220 -0.26126 Alpha occ. eigenvalues -- -0.23774 Alpha virt. eigenvalues -- 0.01200 0.08131 0.10152 0.10908 0.13089 Alpha virt. eigenvalues -- 0.13591 0.14062 0.14499 0.15470 0.17191 Alpha virt. eigenvalues -- 0.17328 0.17610 0.20204 0.20530 0.21066 Alpha virt. eigenvalues -- 0.22024 0.22365 0.22763 0.23991 0.24675 Alpha virt. eigenvalues -- 0.25522 0.28059 0.31709 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 0.62250 0.63524 0.64067 0.66716 Alpha virt. eigenvalues -- 0.67521 0.67865 0.71088 0.71142 0.76824 Alpha virt. eigenvalues -- 0.78468 0.80788 0.81095 0.82502 0.83158 Alpha virt. eigenvalues -- 0.84535 0.84827 0.85255 0.86461 0.86754 Alpha virt. eigenvalues -- 0.88028 0.89900 0.91604 0.92073 0.93372 Alpha virt. eigenvalues -- 0.94090 0.94859 0.96365 1.02683 1.03205 Alpha virt. eigenvalues -- 1.08793 1.10655 1.11225 1.16005 1.17478 Alpha virt. eigenvalues -- 1.19824 1.21352 1.25605 1.30468 1.33020 Alpha virt. eigenvalues -- 1.37307 1.39221 1.48522 1.48891 1.53244 Alpha virt. eigenvalues -- 1.58332 1.60900 1.62663 1.63874 1.67143 Alpha virt. eigenvalues -- 1.69920 1.71228 1.74329 1.76614 1.77146 Alpha virt. eigenvalues -- 1.78117 1.83546 1.83723 1.87127 1.90599 Alpha virt. eigenvalues -- 1.92546 1.93274 1.99707 2.01135 2.01480 Alpha virt. eigenvalues -- 2.02179 2.05147 2.05680 2.07263 2.09644 Alpha virt. eigenvalues -- 2.12498 2.12960 2.18738 2.21056 2.21615 Alpha virt. eigenvalues -- 2.24409 2.26305 2.31061 2.36655 2.37321 Alpha virt. eigenvalues -- 2.39123 2.41233 2.44114 2.46302 2.46839 Alpha virt. eigenvalues -- 2.48834 2.54457 2.57286 2.62385 2.66999 Alpha virt. eigenvalues -- 2.67645 2.69547 2.70666 2.72697 2.77714 Alpha virt. eigenvalues -- 2.82172 2.82568 2.86896 2.89868 2.92678 Alpha virt. eigenvalues -- 2.99072 3.15594 4.01865 4.17455 4.21396 Alpha virt. eigenvalues -- 4.26807 4.27413 4.41456 4.42803 4.56007 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 -0.00001 -0.00001 -0.00005 -0.00010 -0.00017 2 2S -0.00002 -0.00007 -0.00012 -0.00020 -0.00046 3 2PX 0.00005 -0.00001 0.00010 0.00012 0.00015 4 2PY 0.00001 0.00003 0.00004 0.00004 -0.00004 5 2PZ 0.00003 -0.00002 0.00000 0.00015 0.00026 6 3S 0.00017 0.00036 0.00102 0.00002 0.00081 7 3PX -0.00019 -0.00005 -0.00031 -0.00055 -0.00164 8 3PY -0.00008 0.00004 0.00011 -0.00015 -0.00106 9 3PZ -0.00023 -0.00002 -0.00051 -0.00019 -0.00037 10 4XX -0.00003 -0.00001 -0.00008 -0.00006 -0.00011 11 4YY -0.00002 -0.00001 -0.00006 -0.00010 -0.00014 12 4ZZ -0.00001 -0.00002 0.00000 -0.00006 -0.00016 13 4XY 0.00001 0.00000 -0.00004 0.00001 0.00008 14 4XZ -0.00002 0.00002 -0.00002 0.00005 0.00005 15 4YZ 0.00000 0.00000 -0.00002 -0.00001 0.00008 16 2 C 1S 0.00000 0.00001 0.00005 0.00134 0.00129 17 2S -0.00001 0.00004 0.00020 -0.00022 -0.00056 18 2PX 0.00002 -0.00005 0.00000 0.00008 -0.00023 19 2PY 0.00001 0.00000 -0.00004 0.00006 0.00005 20 2PZ 0.00000 0.00001 0.00003 -0.00001 -0.00025 21 3S -0.00046 0.00018 -0.00126 0.00328 0.00682 22 3PX -0.00011 0.00027 0.00031 -0.00183 -0.00257 23 3PY 0.00019 -0.00005 0.00080 -0.00067 -0.00225 24 3PZ -0.00006 -0.00025 -0.00064 -0.00045 -0.00021 25 4XX -0.00002 0.00000 0.00002 -0.00023 -0.00014 26 4YY -0.00002 0.00002 0.00003 -0.00012 -0.00024 27 4ZZ -0.00001 0.00002 0.00004 -0.00023 -0.00025 28 4XY 0.00002 -0.00003 -0.00003 0.00002 0.00006 29 4XZ 0.00002 0.00000 0.00004 -0.00006 -0.00006 30 4YZ 0.00001 0.00000 0.00002 -0.00003 -0.00001 31 3 C 1S 0.00001 0.00001 0.00005 0.00134 -0.00129 32 2S 0.00002 0.00004 0.00020 -0.00023 0.00056 33 2PX -0.00003 -0.00004 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 0.00049 0.00006 -0.00126 0.00329 -0.00682 37 3PX 0.00018 0.00024 0.00031 -0.00184 0.00257 38 3PY 0.00019 0.00000 -0.00080 0.00068 -0.00225 39 3PZ 0.00000 -0.00026 -0.00064 -0.00045 0.00021 40 4XX 0.00002 -0.00001 0.00002 -0.00023 0.00014 41 4YY 0.00003 0.00001 0.00003 -0.00012 0.00023 42 4ZZ 0.00001 0.00001 0.00004 -0.00023 0.00025 43 4XY 0.00002 0.00002 0.00003 -0.00002 0.00006 44 4XZ -0.00002 0.00001 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 -0.00010 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-0.00100 67 8 H 1S 0.00008 0.00001 -0.00009 -0.00002 0.00019 68 2S -0.00012 -0.00016 -0.00016 -0.00039 0.00046 69 9 C 1S -0.00002 0.00002 -0.00003 -0.00009 -0.00008 70 2S -0.00010 0.00010 -0.00009 -0.00022 -0.00022 71 2PX 0.00003 -0.00002 0.00002 0.00007 0.00009 72 2PY -0.00001 -0.00001 0.00005 0.00002 -0.00004 73 2PZ -0.00001 0.00000 0.00002 -0.00002 -0.00011 74 3S 0.00095 -0.00058 0.00015 0.00059 -0.00006 75 3PX -0.00055 0.00032 -0.00033 -0.00023 -0.00018 76 3PY -0.00029 -0.00002 -0.00029 0.00011 0.00053 77 3PZ 0.00018 -0.00007 0.00014 0.00008 0.00009 78 4XX 0.00000 0.00000 0.00000 0.00001 0.00001 79 4YY -0.00003 0.00003 -0.00002 -0.00005 -0.00014 80 4ZZ -0.00004 0.00006 -0.00003 -0.00011 -0.00012 81 4XY 0.00000 0.00001 0.00000 -0.00001 0.00004 82 4XZ -0.00001 0.00000 -0.00002 0.00004 0.00006 83 4YZ 0.00001 -0.00001 0.00000 0.00006 0.00003 84 10 H 1S 0.00002 0.00001 0.00004 0.00001 -0.00001 85 2S 0.00017 -0.00006 0.00018 0.00000 -0.00004 86 11 C 1S 0.00003 0.00002 -0.00003 -0.00009 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-0.00033 179 3PZ -0.00343 0.00311 0.00606 0.00953 -0.00015 180 4XX -0.00173 -0.00106 0.00065 0.00131 0.00004 181 4YY 0.00645 0.00194 -0.00101 0.00253 -0.00013 182 4ZZ -0.00155 0.00097 -0.00001 -0.00137 -0.00003 183 4XY 0.00072 0.00053 0.00098 0.00093 0.00000 184 4XZ 0.00008 -0.00002 0.00059 0.00017 0.00000 185 4YZ 0.00094 0.00087 0.00099 0.00100 -0.00004 186 22 H 1S -0.00192 -0.00463 -0.00032 0.00062 0.00012 187 2S -0.00377 -0.01775 -0.00269 0.00321 0.00088 188 23 H 1S -0.00178 0.00055 -0.00058 -0.00661 -0.00001 189 2S -0.00424 0.00398 -0.00298 -0.03300 -0.00028 166 167 168 169 170 166 4YY 0.00280 167 4ZZ -0.00002 0.00072 168 4XY 0.00000 0.00000 0.00151 169 4XZ 0.00000 0.00000 0.00000 0.00050 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00134 171 21 C 1S -0.00017 0.00000 -0.00006 -0.00001 -0.00008 172 2S 0.00288 0.00001 0.00072 0.00011 0.00085 173 2PX 0.00194 0.00007 0.00004 0.00001 0.00058 174 2PY 0.00176 -0.00004 0.00023 0.00011 0.00084 175 2PZ 0.00165 -0.00004 0.00035 0.00003 0.00006 176 3S 0.00292 0.00057 0.00025 0.00002 0.00029 177 3PX 0.00090 0.00016 0.00015 0.00006 0.00011 178 3PY 0.00012 0.00040 0.00004 -0.00001 0.00005 179 3PZ 0.00080 -0.00019 0.00009 0.00002 0.00027 180 4XX 0.00000 -0.00004 0.00000 0.00000 0.00001 181 4YY -0.00007 -0.00005 0.00010 -0.00005 0.00010 182 4ZZ 0.00001 0.00003 0.00000 0.00000 0.00000 183 4XY 0.00013 -0.00003 0.00000 0.00000 0.00012 184 4XZ 0.00014 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00017 0.00000 0.00005 0.00000 0.00001 186 22 H 1S 0.00000 -0.00001 0.00004 0.00000 0.00000 187 2S -0.00030 -0.00025 -0.00003 -0.00001 0.00001 188 23 H 1S 0.00000 0.00008 0.00000 0.00002 0.00002 189 2S -0.00010 0.00065 0.00001 0.00007 -0.00019 171 172 173 174 175 171 21 C 1S 2.04971 172 2S -0.01413 0.34149 173 2PX 0.00000 0.00000 0.42250 174 2PY 0.00000 0.00000 0.00000 0.29843 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.42351 176 3S -0.02740 0.20762 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.08935 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.04067 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.07769 180 4XX -0.00140 0.00018 0.00000 0.00000 0.00000 181 4YY -0.00104 -0.00718 0.00000 0.00000 0.00000 182 4ZZ -0.00137 -0.00089 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S -0.00189 0.03360 0.09475 0.00000 0.00678 187 2S -0.00129 0.01887 0.05547 0.00000 0.00530 188 23 H 1S -0.00182 0.03177 0.00206 0.00000 0.09703 189 2S -0.00088 0.01389 0.00195 0.00000 0.06195 176 177 178 179 180 176 3S 0.22657 177 3PX 0.00000 0.06343 178 3PY 0.00000 0.00000 0.02918 179 3PZ 0.00000 0.00000 0.00000 0.05832 180 4XX 0.00120 0.00000 0.00000 0.00000 0.00328 181 4YY -0.00773 0.00000 0.00000 0.00000 -0.00041 182 4ZZ 0.00172 0.00000 0.00000 0.00000 -0.00054 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.03844 0.04905 0.00000 0.00085 0.00859 187 2S 0.02311 0.04169 0.00000 0.00051 0.00866 188 23 H 1S 0.04255 0.00079 0.00000 0.04067 -0.00134 189 2S 0.02634 0.00095 0.00000 0.02673 -0.00571 181 182 183 184 185 181 4YY 0.00365 182 4ZZ -0.00054 0.00373 183 4XY 0.00000 0.00000 0.00265 184 4XZ 0.00000 0.00000 0.00000 0.00101 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00290 186 22 H 1S -0.00138 -0.00150 0.00000 0.00099 0.00000 187 2S -0.00237 -0.00522 0.00000 0.00020 0.00000 188 23 H 1S -0.00151 0.00954 0.00000 0.00017 0.00000 189 2S -0.00374 0.01139 0.00000 0.00000 0.00000 186 187 188 189 186 22 H 1S 0.22416 187 2S 0.11539 0.16294 188 23 H 1S -0.00074 -0.01175 0.22505 189 2S -0.01328 -0.04771 0.12849 0.21976 Gross orbital populations: 1 1 1 C 1S 1.99223 2 2S 0.68035 3 2PX 0.72682 4 2PY 0.68418 5 2PZ 0.68604 6 3S 0.59557 7 3PX 0.33935 8 3PY 0.27163 9 3PZ 0.27918 10 4XX 0.00595 11 4YY -0.00232 12 4ZZ -0.00199 13 4XY 0.00707 14 4XZ 0.00963 15 4YZ 0.00715 16 2 C 1S 1.99295 17 2S 0.68124 18 2PX 0.68961 19 2PY 0.72281 20 2PZ 0.68573 21 3S 0.59377 22 3PX 0.22731 23 3PY 0.29307 24 3PZ 0.23822 25 4XX -0.00487 26 4YY 0.01098 27 4ZZ -0.00444 28 4XY 0.00600 29 4XZ 0.01053 30 4YZ 0.00589 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 0.23822 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 1.99223 47 2S 0.68035 48 2PX 0.72682 49 2PY 0.68418 50 2PZ 0.68604 51 3S 0.59557 52 3PX 0.33935 53 3PY 0.27163 54 3PZ 0.27918 55 4XX 0.00595 56 4YY -0.00232 57 4ZZ -0.00199 58 4XY 0.00707 59 4XZ 0.00963 60 4YZ 0.00715 61 5 H 1S 0.53167 62 2S 0.32674 63 6 H 1S 0.53027 64 2S 0.31902 65 7 H 1S 0.53167 66 2S 0.32674 67 8 H 1S 0.53027 68 2S 0.31902 69 9 C 1S 1.99207 70 2S 0.70481 71 2PX 0.68837 72 2PY 0.76738 73 2PZ 0.60141 74 3S 0.52879 75 3PX 0.24978 76 3PY 0.19742 77 3PZ 0.37926 78 4XX 0.00056 79 4YY 0.00282 80 4ZZ -0.01856 81 4XY 0.01249 82 4XZ 0.00419 83 4YZ 0.00741 84 10 H 1S 0.53036 85 2S 0.33891 86 11 C 1S 1.99207 87 2S 0.70481 88 2PX 0.68836 89 2PY 0.76738 90 2PZ 0.60141 91 3S 0.52880 92 3PX 0.24978 93 3PY 0.19742 94 3PZ 0.37926 95 4XX 0.00056 96 4YY 0.00282 97 4ZZ -0.01856 98 4XY 0.01249 99 4XZ 0.00419 100 4YZ 0.00741 101 12 H 1S 0.53036 102 2S 0.33891 103 13 H 1S 0.53498 104 2S 0.33522 105 14 H 1S 0.53498 106 2S 0.33522 107 15 C 1S 1.99264 108 2S 0.69815 109 2PX 0.60438 110 2PY 0.70706 111 2PZ 0.71233 112 3S 0.48228 113 3PX 0.13474 114 3PY 0.23681 115 3PZ 0.25908 116 4XX 0.00560 117 4YY -0.00070 118 4ZZ 0.00763 119 4XY 0.01050 120 4XZ 0.01486 121 4YZ 0.00797 122 16 H 1S 0.53953 123 2S 0.31924 124 17 C 1S 1.99264 125 2S 0.69815 126 2PX 0.60438 127 2PY 0.70705 128 2PZ 0.71233 129 3S 0.48228 130 3PX 0.13474 131 3PY 0.23681 132 3PZ 0.25908 133 4XX 0.00560 134 4YY -0.00070 135 4ZZ 0.00763 136 4XY 0.01050 137 4XZ 0.01486 138 4YZ 0.00796 139 18 H 1S 0.53953 140 2S 0.31925 141 19 O 1S 1.99233 142 2S 0.89296 143 2PX 0.89247 144 2PY 0.95956 145 2PZ 1.06568 146 3S 1.01998 147 3PX 0.48929 148 3PY 0.56353 149 3PZ 0.62281 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 O 1S 1.99233 157 2S 0.89296 158 2PX 0.89246 159 2PY 0.95956 160 2PZ 1.06568 161 3S 1.01998 162 3PX 0.48929 163 3PY 0.56353 164 3PZ 0.62281 165 4XX 0.00515 166 4YY -0.00267 167 4ZZ -0.00986 168 4XY 0.00757 169 4XZ 0.00338 170 4YZ 0.00547 171 21 C 1S 1.99196 172 2S 0.70804 173 2PX 0.72341 174 2PY 0.54088 175 2PZ 0.72452 176 3S 0.44539 177 3PX 0.23826 178 3PY 0.10383 179 3PZ 0.23918 180 4XX 0.01351 181 4YY 0.00486 182 4ZZ 0.01366 183 4XY 0.01898 184 4XZ 0.00674 185 4YZ 0.02047 186 22 H 1S 0.54159 187 2S 0.31469 188 23 H 1S 0.54351 189 2S 0.33701 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.086299 0.345633 -0.039855 0.357692 0.368588 0.362107 2 C 0.345633 5.070552 0.009580 -0.039855 -0.030500 -0.033510 3 C -0.039855 0.009580 5.070550 0.345634 0.001613 0.001503 4 C 0.357692 -0.039855 0.345634 5.086298 -0.030335 -0.032809 5 H 0.368588 -0.030500 0.001613 -0.030335 0.591210 -0.035696 6 H 0.362107 -0.033510 0.001503 -0.032809 -0.035696 0.587263 7 H -0.030335 0.001613 -0.030500 0.368588 -0.010652 0.004162 8 H -0.032809 0.001503 -0.033509 0.362107 0.004162 -0.009996 9 C -0.025715 0.345815 -0.051474 -0.033367 -0.004798 0.005133 10 H 0.003483 -0.041981 0.005506 -0.000176 0.000493 -0.000181 11 C -0.033367 -0.051474 0.345814 -0.025715 0.002125 0.000880 12 H -0.000176 0.005506 -0.041981 0.003483 -0.000003 0.000019 13 H 0.005162 -0.000011 0.370090 -0.040577 -0.000145 -0.000134 14 H -0.040577 0.370090 -0.000011 0.005162 -0.002393 -0.001201 15 C -0.024580 -0.048203 0.347113 -0.025785 0.000201 0.002526 16 H 0.000110 0.003266 -0.063393 0.006120 0.000008 -0.000040 17 C -0.025785 0.347113 -0.048203 -0.024580 0.004510 -0.009894 18 H 0.006120 -0.063393 0.003266 0.000110 -0.000159 0.000255 19 O -0.001633 -0.045175 -0.001099 0.000883 0.000158 0.009462 20 O 0.000883 -0.001098 -0.045173 -0.001633 -0.000019 -0.000389 21 C 0.000601 0.001076 0.001075 0.000601 0.000015 -0.000480 22 H 0.000148 -0.000426 -0.000426 0.000148 -0.000002 0.000119 23 H -0.001134 0.002675 0.002675 -0.001134 0.000022 0.000190 7 8 9 10 11 12 1 C -0.030335 -0.032809 -0.025715 0.003483 -0.033367 -0.000176 2 C 0.001613 0.001503 0.345815 -0.041981 -0.051474 0.005506 3 C -0.030500 -0.033509 -0.051474 0.005506 0.345814 -0.041981 4 C 0.368588 0.362107 -0.033367 -0.000176 -0.025715 0.003483 5 H -0.010652 0.004162 -0.004798 0.000493 0.002125 -0.000003 6 H 0.004162 -0.009996 0.005133 -0.000181 0.000880 0.000019 7 H 0.591210 -0.035696 0.002125 -0.000003 -0.004798 0.000493 8 H -0.035696 0.587266 0.000880 0.000019 0.005133 -0.000181 9 C 0.002125 0.000880 4.978396 0.366283 0.654521 -0.047069 10 H -0.000003 0.000019 0.366283 0.592959 -0.047069 -0.006582 11 C -0.004798 0.005133 0.654521 -0.047069 4.978402 0.366283 12 H 0.000493 -0.000181 -0.047069 -0.006582 0.366283 0.592959 13 H -0.002393 -0.001201 0.006776 -0.000131 -0.035311 -0.005881 14 H -0.000145 -0.000134 -0.035311 -0.005881 0.006776 -0.000131 15 C 0.004510 -0.009893 -0.017402 0.000008 -0.033692 0.002220 16 H -0.000159 0.000255 0.001583 0.000010 0.002430 0.000333 17 C 0.000201 0.002526 -0.033692 0.002220 -0.017402 0.000008 18 H 0.000008 -0.000040 0.002431 0.000333 0.001584 0.000010 19 O -0.000019 -0.000389 0.002474 -0.000051 0.000846 0.000003 20 O 0.000158 0.009461 0.000846 0.000003 0.002474 -0.000051 21 C 0.000015 -0.000480 -0.000127 0.000001 -0.000127 0.000001 22 H -0.000002 0.000119 0.000015 0.000000 0.000015 0.000000 23 H 0.000022 0.000190 -0.000110 0.000000 -0.000110 0.000000 13 14 15 16 17 18 1 C 0.005162 -0.040577 -0.024580 0.000110 -0.025785 0.006120 2 C -0.000011 0.370090 -0.048203 0.003266 0.347113 -0.063393 3 C 0.370090 -0.000011 0.347113 -0.063393 -0.048203 0.003266 4 C -0.040577 0.005162 -0.025785 0.006120 -0.024580 0.000110 5 H -0.000145 -0.002393 0.000201 0.000008 0.004510 -0.000159 6 H -0.000134 -0.001201 0.002526 -0.000040 -0.009894 0.000255 7 H -0.002393 -0.000145 0.004510 -0.000159 0.000201 0.000008 8 H -0.001201 -0.000134 -0.009893 0.000255 0.002526 -0.000040 9 C 0.006776 -0.035311 -0.017402 0.001583 -0.033692 0.002431 10 H -0.000131 -0.005881 0.000008 0.000010 0.002220 0.000333 11 C -0.035311 0.006776 -0.033692 0.002430 -0.017402 0.001584 12 H -0.005881 -0.000131 0.002220 0.000333 0.000008 0.000010 13 H 0.610101 0.000000 -0.036974 -0.004994 0.005517 -0.000168 14 H 0.000000 0.610101 0.005517 -0.000168 -0.036973 -0.004994 15 C -0.036974 0.005517 4.895966 0.375350 0.330847 -0.036496 16 H -0.004994 -0.000168 0.375350 0.615004 -0.036495 -0.006017 17 C 0.005517 -0.036973 0.330847 -0.036495 4.895963 0.375349 18 H -0.000168 -0.004994 -0.036496 -0.006017 0.375349 0.615007 19 O -0.000074 0.000839 -0.032039 0.002697 0.227051 -0.042461 20 O 0.000839 -0.000074 0.227051 -0.042461 -0.032039 0.002697 21 C -0.000360 -0.000360 -0.057772 0.005694 -0.057771 0.005694 22 H -0.000002 -0.000002 0.002831 0.000248 0.002830 0.000248 23 H 0.000073 0.000073 0.002011 -0.000608 0.002012 -0.000608 19 20 21 22 23 1 C -0.001633 0.000883 0.000601 0.000148 -0.001134 2 C -0.045175 -0.001098 0.001076 -0.000426 0.002675 3 C -0.001099 -0.045173 0.001075 -0.000426 0.002675 4 C 0.000883 -0.001633 0.000601 0.000148 -0.001134 5 H 0.000158 -0.000019 0.000015 -0.000002 0.000022 6 H 0.009462 -0.000389 -0.000480 0.000119 0.000190 7 H -0.000019 0.000158 0.000015 -0.000002 0.000022 8 H -0.000389 0.009461 -0.000480 0.000119 0.000190 9 C 0.002474 0.000846 -0.000127 0.000015 -0.000110 10 H -0.000051 0.000003 0.000001 0.000000 0.000000 11 C 0.000846 0.002474 -0.000127 0.000015 -0.000110 12 H 0.000003 -0.000051 0.000001 0.000000 0.000000 13 H -0.000074 0.000839 -0.000360 -0.000002 0.000073 14 H 0.000839 -0.000074 -0.000360 -0.000002 0.000073 15 C -0.032039 0.227051 -0.057772 0.002831 0.002011 16 H 0.002697 -0.042461 0.005694 0.000248 -0.000608 17 C 0.227051 -0.032039 -0.057771 0.002830 0.002012 18 H -0.042461 0.002697 0.005694 0.000248 -0.000608 19 O 8.257477 -0.048511 0.264206 -0.033597 -0.053407 20 O -0.048511 8.257469 0.264211 -0.033598 -0.053407 21 C 0.264206 0.264211 4.641967 0.373223 0.352787 22 H -0.033597 -0.033598 0.373223 0.617876 -0.073479 23 H -0.053407 -0.053407 0.352787 -0.073479 0.701787 Mulliken charges: 1 1 C -0.280859 2 C -0.148797 3 C -0.148796 4 C -0.280860 5 H 0.141596 6 H 0.150711 7 H 0.141596 8 H 0.150710 9 C -0.118213 10 H 0.130735 11 C -0.118216 12 H 0.130735 13 H 0.129801 14 H 0.129801 15 C 0.126686 16 H 0.141228 17 C 0.126688 18 H 0.141226 19 O -0.507640 20 O -0.507637 21 C 0.206310 22 H 0.143714 23 H 0.119480 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.011448 2 C -0.018996 3 C -0.018995 4 C 0.011447 9 C 0.012522 11 C 0.012519 15 C 0.267914 17 C 0.267914 19 O -0.507640 20 O -0.507637 21 C 0.469504 Electronic spatial extent (au): = 1323.8370 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3958 Y= 0.0000 Z= 0.1071 Tot= 1.3999 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.4600 YY= -66.6803 ZZ= -63.5026 XY= 0.0000 XZ= -2.2501 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4209 YY= -1.7993 ZZ= 1.3784 XY= 0.0000 XZ= -2.2501 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.0225 YYY= -0.0003 ZZZ= -2.8514 XYY= 8.7966 XXY= 0.0001 XXZ= 1.5957 XZZ= -5.9705 YZZ= 0.0000 YYZ= -2.2180 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -849.6946 YYYY= -446.1373 ZZZZ= -383.2151 XXXY= -0.0005 XXXZ= -18.3484 YYYX= -0.0001 YYYZ= 0.0000 ZZZX= 7.7476 ZZZY= -0.0002 XXYY= -234.1626 XXZZ= -209.6014 YYZZ= -135.8001 XXYZ= -0.0001 YYXZ= -4.0967 ZZXY= 0.0002 N-N= 6.768646932535D+02 E-N=-2.518921588145D+03 KE= 4.960157295261D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.151830 29.025953 2 O -19.151825 29.025934 3 O -10.276276 15.888567 4 O -10.237983 15.886701 5 O -10.237799 15.895173 6 O -10.192160 15.895090 7 O -10.192131 15.885742 8 O -10.185322 15.874786 9 O -10.184479 15.888910 10 O -10.182572 15.882785 11 O -10.182390 15.889138 12 O -1.082177 2.272900 13 O -0.991854 2.736010 14 O -0.862674 1.369831 15 O -0.752367 1.586266 16 O -0.749562 1.504883 17 O -0.741182 1.507979 18 O -0.641571 1.710402 19 O -0.618470 1.581042 20 O -0.592237 1.505142 21 O -0.587799 1.480921 22 O -0.527941 1.019401 23 O -0.509548 1.090732 24 O -0.497702 1.537373 25 O -0.485261 1.473047 26 O -0.448349 1.147969 27 O -0.437961 1.530544 28 O -0.433312 1.390878 29 O -0.405297 1.380793 30 O -0.405045 1.341063 31 O -0.394954 1.177198 32 O -0.386049 1.201113 33 O -0.376008 1.489379 34 O -0.351925 1.596004 35 O -0.335971 2.232161 36 O -0.323676 1.652843 37 O -0.307108 1.458571 38 O -0.299961 1.564039 39 O -0.262196 2.082000 40 O -0.261262 1.597149 41 O -0.237736 1.751454 42 V 0.012001 1.420131 43 V 0.081308 0.928642 44 V 0.101525 1.057273 45 V 0.109084 0.991356 46 V 0.130886 1.874983 47 V 0.135915 1.155944 48 V 0.140622 1.546387 49 V 0.144993 1.066029 50 V 0.154700 1.194941 51 V 0.171913 1.351369 52 V 0.173280 1.563216 53 V 0.176101 1.276561 54 V 0.202036 1.723158 55 V 0.205303 1.205813 56 V 0.210665 1.601290 57 V 0.220244 1.666683 58 V 0.223654 1.690880 59 V 0.227626 1.186311 60 V 0.239905 1.564321 61 V 0.246748 1.897528 62 V 0.255221 1.660905 63 V 0.280589 1.671463 64 V 0.317090 2.495860 65 V 0.345307 1.893860 66 V 0.398419 2.188112 67 V 0.422387 2.114970 68 V 0.487673 1.683393 69 V 0.500290 1.875026 70 V 0.516243 1.797096 71 V 0.538630 1.935817 72 V 0.552040 2.649878 73 V 0.555047 2.022782 74 V 0.564201 2.301552 75 V 0.595792 2.315346 76 V 0.595977 2.435881 77 V 0.611270 2.342555 78 V 0.622505 2.207543 79 V 0.635244 2.521463 80 V 0.640666 2.283231 81 V 0.667162 2.358626 82 V 0.675206 2.460655 83 V 0.678648 2.701690 84 V 0.710877 2.371466 85 V 0.711422 2.257608 86 V 0.768240 2.206916 87 V 0.784685 2.153907 88 V 0.807885 2.693045 89 V 0.810952 2.249174 90 V 0.825024 2.395188 91 V 0.831577 2.609356 92 V 0.845347 2.784410 93 V 0.848274 2.792995 94 V 0.852548 2.492512 95 V 0.864612 2.688597 96 V 0.867536 2.607172 97 V 0.880277 2.586390 98 V 0.899001 2.533279 99 V 0.916036 2.689568 100 V 0.920732 2.403175 101 V 0.933716 2.518307 102 V 0.940896 2.862109 103 V 0.948589 2.797677 104 V 0.963654 2.540136 105 V 1.026828 2.599944 106 V 1.032052 2.802259 107 V 1.087933 2.312711 108 V 1.106546 2.872582 109 V 1.112247 3.112530 110 V 1.160054 2.386112 111 V 1.174784 2.557246 112 V 1.198243 2.562491 113 V 1.213518 2.288452 114 V 1.256048 2.482533 115 V 1.304684 2.609042 116 V 1.330205 2.550726 117 V 1.373067 2.938885 118 V 1.392205 2.868353 119 V 1.485224 2.626406 120 V 1.488909 2.678653 121 V 1.532438 2.725623 122 V 1.583317 2.743484 123 V 1.609001 2.758693 124 V 1.626626 2.900335 125 V 1.638740 2.834858 126 V 1.671434 2.897502 127 V 1.699201 2.985524 128 V 1.712283 3.009294 129 V 1.743293 2.988682 130 V 1.766137 3.038767 131 V 1.771455 3.106145 132 V 1.781174 3.047473 133 V 1.835458 3.347867 134 V 1.837234 3.057170 135 V 1.871271 3.326219 136 V 1.905988 3.274548 137 V 1.925463 3.387327 138 V 1.932742 3.290473 139 V 1.997071 3.524930 140 V 2.011353 3.877215 141 V 2.014799 3.693315 142 V 2.021788 3.390625 143 V 2.051471 3.637585 144 V 2.056801 3.502523 145 V 2.072632 3.515846 146 V 2.096440 3.527787 147 V 2.124978 3.542175 148 V 2.129597 3.629554 149 V 2.187382 3.452632 150 V 2.210556 3.741687 151 V 2.216153 3.874060 152 V 2.244088 3.805812 153 V 2.263054 3.675037 154 V 2.310612 3.759568 155 V 2.366547 3.767891 156 V 2.373210 3.814504 157 V 2.391234 3.785376 158 V 2.412326 3.733787 159 V 2.441136 4.009342 160 V 2.463021 3.895654 161 V 2.468388 3.929038 162 V 2.488337 3.944718 163 V 2.544567 3.988162 164 V 2.572860 4.036125 165 V 2.623853 4.313193 166 V 2.669986 4.162905 167 V 2.676454 4.200242 168 V 2.695472 4.183641 169 V 2.706656 4.236195 170 V 2.726971 4.238456 171 V 2.777137 4.474594 172 V 2.821725 4.340454 173 V 2.825680 4.374271 174 V 2.868955 4.647972 175 V 2.898676 4.626140 176 V 2.926780 4.663699 177 V 2.990716 4.591547 178 V 3.155943 5.126529 179 V 4.018652 10.853913 180 V 4.174555 10.154306 181 V 4.213963 10.609860 182 V 4.268066 10.215071 183 V 4.274135 10.388636 184 V 4.414562 10.638131 185 V 4.428030 10.558967 186 V 4.560065 10.554835 187 V 4.564670 10.637053 188 V 4.712798 11.132487 189 V 5.031558 12.107929 Total kinetic energy from orbitals= 4.960157295261D+02 1|1| IMPERIAL COLLEGE-CHWS-266|FOpt|RB3LYP|6-31G(d)|C9H12O2|XLT15|06-F eb-2018|0||# opt=noeigen freq b3lyp/6-31g(d) geom=connectivity integra l=grid=ultrafine pop=full gfprint||Title Card Required||0,1|C,0.694169 9644,0.7774534405,1.4359244372|C,0.7919026193,1.2957117454,-0.02591421 32|C,0.7918925103,-1.2957142593,-0.0256489562|C,0.6941666451,-0.777155 8772,1.4360831464|H,1.5402846714,1.1685978969,2.0095784102|H,-0.215494 2998,1.1770403287,1.8959011238|H,1.5402831983,-1.1681875694,2.00981148 82|H,-0.2154954757,-1.1766448591,1.8961500733|C,2.0139052447,0.6696904 413,-0.6654766397|H,2.8196711551,1.2756407,-1.0715274432|C,2.013901494 1,-0.6698312821,-0.6653395246|H,2.8196624056,-1.2758711657,-1.07126628 72|H,0.816072013,-2.3892889082,-0.0480768315|H,0.816087125,2.389281621 9,-0.0485653029|C,-0.4328434112,-0.7773934414,-0.8240355219|H,-0.40561 30156,-1.1857221517,-1.8390067048|C,-0.4328473404,0.7772349743,-0.8241 862129|H,-0.4056282885,1.1853618357,-1.8392398373|O,-1.6908481599,1.14 49031433,-0.2569735327|O,-1.6908622619,-1.1449504541,-0.2567777901|C,- 2.2962354813,0.0000211163,0.3065108978|H,-3.3644673233,0.0000061088,0. 0570139592|H,-2.1768389886,0.0001216151,1.4027742623||Version=EM64W-G0 9RevD.01|State=1-A|HF=-500.58488|RMSD=8.115e-009|RMSF=5.767e-005|Dipol e=0.5490915,-0.000009,0.0428276|Quadrupole=0.3171618,-1.3377588,1.0205 97,-0.0001535,-1.6738092,0.0001876|PG=C01 [X(C9H12O2)]||@ IF YOU PERCEIVE THAT THERE ARE FOUR POSSIBLE WAYS IN WHICH A PROCEDURE CAN GO WRONG AND CIRCUMVENT THESE, THEN A FIFTH WAY WILL DEVELOP. -- MURPHY'S TWELFTH LAW Job cpu time: 0 days 0 hours 6 minutes 40.0 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 06 11:57:12 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,11=1,29=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=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 2\exo\xlt15exoproduct_dpt2.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.6941699644,0.7774534405,1.4359244372 C,0,0.7919026193,1.2957117454,-0.0259142132 C,0,0.7918925103,-1.2957142593,-0.0256489562 C,0,0.6941666451,-0.7771558772,1.4360831464 H,0,1.5402846714,1.1685978969,2.0095784102 H,0,-0.2154942998,1.1770403287,1.8959011238 H,0,1.5402831983,-1.1681875694,2.0098114882 H,0,-0.2154954757,-1.1766448591,1.8961500733 C,0,2.0139052447,0.6696904413,-0.6654766397 H,0,2.8196711551,1.2756407,-1.0715274432 C,0,2.0139014941,-0.6698312821,-0.6653395246 H,0,2.8196624056,-1.2758711657,-1.0712662872 H,0,0.816072013,-2.3892889082,-0.0480768315 H,0,0.816087125,2.3892816219,-0.0485653029 C,0,-0.4328434112,-0.7773934414,-0.8240355219 H,0,-0.4056130156,-1.1857221517,-1.8390067048 C,0,-0.4328473404,0.7772349743,-0.8241862129 H,0,-0.4056282885,1.1853618357,-1.8392398373 O,0,-1.6908481599,1.1449031433,-0.2569735327 O,0,-1.6908622619,-1.1449504541,-0.2567777901 C,0,-2.2962354813,0.0000211163,0.3065108978 H,0,-3.3644673233,0.0000061088,0.0570139592 H,0,-2.1768389886,0.0001216151,1.4027742623 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5541 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.5546 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0945 calculate D2E/DX2 analytically ! ! R4 R(1,6) 1.0949 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.5147 calculate D2E/DX2 analytically ! ! R6 R(2,14) 1.0941 calculate D2E/DX2 analytically ! ! R7 R(2,17) 1.5512 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5541 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.5147 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.0941 calculate D2E/DX2 analytically ! ! R11 R(3,15) 1.5511 calculate D2E/DX2 analytically ! ! R12 R(4,7) 1.0945 calculate D2E/DX2 analytically ! ! R13 R(4,8) 1.0949 calculate D2E/DX2 analytically ! ! R14 R(9,10) 1.0869 calculate D2E/DX2 analytically ! ! R15 R(9,11) 1.3395 calculate D2E/DX2 analytically ! ! R16 R(11,12) 1.0869 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0944 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.5546 calculate D2E/DX2 analytically ! ! R19 R(15,20) 1.4281 calculate D2E/DX2 analytically ! ! R20 R(17,18) 1.0944 calculate D2E/DX2 analytically ! ! R21 R(17,19) 1.4281 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.4124 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.4123 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.097 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.1027 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 109.4863 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 108.9788 calculate D2E/DX2 analytically ! ! A3 A(2,1,6) 109.0097 calculate D2E/DX2 analytically ! ! A4 A(4,1,5) 110.9353 calculate D2E/DX2 analytically ! ! A5 A(4,1,6) 111.4026 calculate D2E/DX2 analytically ! ! A6 A(5,1,6) 106.9575 calculate D2E/DX2 analytically ! ! A7 A(1,2,9) 108.0648 calculate D2E/DX2 analytically ! ! A8 A(1,2,14) 110.7443 calculate D2E/DX2 analytically ! ! A9 A(1,2,17) 108.8425 calculate D2E/DX2 analytically ! ! A10 A(9,2,14) 112.7393 calculate D2E/DX2 analytically ! ! A11 A(9,2,17) 106.3534 calculate D2E/DX2 analytically ! ! A12 A(14,2,17) 109.9316 calculate D2E/DX2 analytically ! ! A13 A(4,3,11) 108.0647 calculate D2E/DX2 analytically ! ! A14 A(4,3,13) 110.7443 calculate D2E/DX2 analytically ! ! A15 A(4,3,15) 108.843 calculate D2E/DX2 analytically ! ! A16 A(11,3,13) 112.7392 calculate D2E/DX2 analytically ! ! A17 A(11,3,15) 106.3531 calculate D2E/DX2 analytically ! ! A18 A(13,3,15) 109.9317 calculate D2E/DX2 analytically ! ! A19 A(1,4,3) 109.4864 calculate D2E/DX2 analytically ! ! A20 A(1,4,7) 110.9353 calculate D2E/DX2 analytically ! ! A21 A(1,4,8) 111.4026 calculate D2E/DX2 analytically ! ! A22 A(3,4,7) 108.9786 calculate D2E/DX2 analytically ! ! A23 A(3,4,8) 109.01 calculate D2E/DX2 analytically ! ! A24 A(7,4,8) 106.9574 calculate D2E/DX2 analytically ! ! A25 A(2,9,10) 121.6974 calculate D2E/DX2 analytically ! ! A26 A(2,9,11) 114.4097 calculate D2E/DX2 analytically ! ! A27 A(10,9,11) 123.8867 calculate D2E/DX2 analytically ! ! A28 A(3,11,9) 114.4097 calculate D2E/DX2 analytically ! ! A29 A(3,11,12) 121.6974 calculate D2E/DX2 analytically ! ! A30 A(9,11,12) 123.8869 calculate D2E/DX2 analytically ! ! A31 A(3,15,16) 109.4534 calculate D2E/DX2 analytically ! ! A32 A(3,15,17) 109.5242 calculate D2E/DX2 analytically ! ! A33 A(3,15,20) 113.8962 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 111.9025 calculate D2E/DX2 analytically ! ! A35 A(16,15,20) 107.1144 calculate D2E/DX2 analytically ! ! A36 A(17,15,20) 104.9164 calculate D2E/DX2 analytically ! ! A37 A(2,17,15) 109.524 calculate D2E/DX2 analytically ! ! A38 A(2,17,18) 109.4535 calculate D2E/DX2 analytically ! ! A39 A(2,17,19) 113.8957 calculate D2E/DX2 analytically ! ! A40 A(15,17,18) 111.9022 calculate D2E/DX2 analytically ! ! A41 A(15,17,19) 104.9168 calculate D2E/DX2 analytically ! ! A42 A(18,17,19) 107.115 calculate D2E/DX2 analytically ! ! A43 A(17,19,21) 109.1078 calculate D2E/DX2 analytically ! ! A44 A(15,20,21) 109.1079 calculate D2E/DX2 analytically ! ! A45 A(19,21,20) 108.3191 calculate D2E/DX2 analytically ! ! A46 A(19,21,22) 109.0669 calculate D2E/DX2 analytically ! ! A47 A(19,21,23) 110.4957 calculate D2E/DX2 analytically ! ! A48 A(20,21,22) 109.067 calculate D2E/DX2 analytically ! ! A49 A(20,21,23) 110.4966 calculate D2E/DX2 analytically ! ! A50 A(22,21,23) 109.3621 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,9) -54.7943 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,14) -178.7329 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,17) 60.3082 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,9) 66.7062 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,14) -57.2325 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,17) -178.1914 calculate D2E/DX2 analytically ! ! D7 D(6,1,2,9) -176.8894 calculate D2E/DX2 analytically ! ! D8 D(6,1,2,14) 59.1719 calculate D2E/DX2 analytically ! ! D9 D(6,1,2,17) -61.787 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,3) -0.0002 calculate D2E/DX2 analytically ! ! D11 D(2,1,4,7) 120.3133 calculate D2E/DX2 analytically ! ! D12 D(2,1,4,8) -120.6512 calculate D2E/DX2 analytically ! ! D13 D(5,1,4,3) -120.3138 calculate D2E/DX2 analytically ! ! D14 D(5,1,4,7) -0.0004 calculate D2E/DX2 analytically ! ! D15 D(5,1,4,8) 119.0352 calculate D2E/DX2 analytically ! ! D16 D(6,1,4,3) 120.6505 calculate D2E/DX2 analytically ! ! D17 D(6,1,4,7) -119.036 calculate D2E/DX2 analytically ! ! D18 D(6,1,4,8) -0.0005 calculate D2E/DX2 analytically ! ! D19 D(1,2,9,10) -121.3662 calculate D2E/DX2 analytically ! ! D20 D(1,2,9,11) 57.7683 calculate D2E/DX2 analytically ! ! D21 D(14,2,9,10) 1.3627 calculate D2E/DX2 analytically ! ! D22 D(14,2,9,11) -179.5028 calculate D2E/DX2 analytically ! ! D23 D(17,2,9,10) 121.9064 calculate D2E/DX2 analytically ! ! D24 D(17,2,9,11) -58.9591 calculate D2E/DX2 analytically ! ! D25 D(1,2,17,15) -60.332 calculate D2E/DX2 analytically ! ! D26 D(1,2,17,18) 176.6444 calculate D2E/DX2 analytically ! ! D27 D(1,2,17,19) 56.7861 calculate D2E/DX2 analytically ! ! D28 D(9,2,17,15) 55.8741 calculate D2E/DX2 analytically ! ! D29 D(9,2,17,18) -67.1495 calculate D2E/DX2 analytically ! ! D30 D(9,2,17,19) 172.9922 calculate D2E/DX2 analytically ! ! D31 D(14,2,17,15) 178.2118 calculate D2E/DX2 analytically ! ! D32 D(14,2,17,18) 55.1882 calculate D2E/DX2 analytically ! ! D33 D(14,2,17,19) -64.6701 calculate D2E/DX2 analytically ! ! D34 D(11,3,4,1) 54.7945 calculate D2E/DX2 analytically ! ! D35 D(11,3,4,7) -66.7059 calculate D2E/DX2 analytically ! ! D36 D(11,3,4,8) 176.8898 calculate D2E/DX2 analytically ! ! D37 D(13,3,4,1) 178.7329 calculate D2E/DX2 analytically ! ! D38 D(13,3,4,7) 57.2325 calculate D2E/DX2 analytically ! ! D39 D(13,3,4,8) -59.1717 calculate D2E/DX2 analytically ! ! D40 D(15,3,4,1) -60.3077 calculate D2E/DX2 analytically ! ! D41 D(15,3,4,7) 178.1919 calculate D2E/DX2 analytically ! ! D42 D(15,3,4,8) 61.7877 calculate D2E/DX2 analytically ! ! D43 D(4,3,11,9) -57.7684 calculate D2E/DX2 analytically ! ! D44 D(4,3,11,12) 121.3662 calculate D2E/DX2 analytically ! ! D45 D(13,3,11,9) 179.5028 calculate D2E/DX2 analytically ! ! D46 D(13,3,11,12) -1.3626 calculate D2E/DX2 analytically ! ! D47 D(15,3,11,9) 58.9593 calculate D2E/DX2 analytically ! ! D48 D(15,3,11,12) -121.9061 calculate D2E/DX2 analytically ! ! D49 D(4,3,15,16) -176.6451 calculate D2E/DX2 analytically ! ! D50 D(4,3,15,17) 60.3307 calculate D2E/DX2 analytically ! ! D51 D(4,3,15,20) -56.7874 calculate D2E/DX2 analytically ! ! D52 D(11,3,15,16) 67.1489 calculate D2E/DX2 analytically ! ! D53 D(11,3,15,17) -55.8753 calculate D2E/DX2 analytically ! ! D54 D(11,3,15,20) -172.9934 calculate D2E/DX2 analytically ! ! D55 D(13,3,15,16) -55.1885 calculate D2E/DX2 analytically ! ! D56 D(13,3,15,17) -178.2127 calculate D2E/DX2 analytically ! ! D57 D(13,3,15,20) 64.6692 calculate D2E/DX2 analytically ! ! D58 D(2,9,11,3) 0.0001 calculate D2E/DX2 analytically ! ! D59 D(2,9,11,12) -179.1129 calculate D2E/DX2 analytically ! ! D60 D(10,9,11,3) 179.1129 calculate D2E/DX2 analytically ! ! D61 D(10,9,11,12) 0.0 calculate D2E/DX2 analytically ! ! D62 D(3,15,17,2) 0.0008 calculate D2E/DX2 analytically ! ! D63 D(3,15,17,18) 121.5619 calculate D2E/DX2 analytically ! ! D64 D(3,15,17,19) -122.6307 calculate D2E/DX2 analytically ! ! D65 D(16,15,17,2) -121.5606 calculate D2E/DX2 analytically ! ! D66 D(16,15,17,18) 0.0005 calculate D2E/DX2 analytically ! ! D67 D(16,15,17,19) 115.8079 calculate D2E/DX2 analytically ! ! D68 D(20,15,17,2) 122.6328 calculate D2E/DX2 analytically ! ! D69 D(20,15,17,18) -115.8061 calculate D2E/DX2 analytically ! ! D70 D(20,15,17,19) 0.0013 calculate D2E/DX2 analytically ! ! D71 D(3,15,20,21) 108.3126 calculate D2E/DX2 analytically ! ! D72 D(16,15,20,21) -130.5182 calculate D2E/DX2 analytically ! ! D73 D(17,15,20,21) -11.4437 calculate D2E/DX2 analytically ! ! D74 D(2,17,19,21) -108.3146 calculate D2E/DX2 analytically ! ! D75 D(15,17,19,21) 11.4414 calculate D2E/DX2 analytically ! ! D76 D(18,17,19,21) 130.516 calculate D2E/DX2 analytically ! ! D77 D(17,19,21,20) -19.1102 calculate D2E/DX2 analytically ! ! D78 D(17,19,21,22) -137.6993 calculate D2E/DX2 analytically ! ! D79 D(17,19,21,23) 102.0566 calculate D2E/DX2 analytically ! ! D80 D(15,20,21,19) 19.1112 calculate D2E/DX2 analytically ! ! D81 D(15,20,21,22) 137.7001 calculate D2E/DX2 analytically ! ! D82 D(15,20,21,23) -102.0551 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.694170 0.777453 1.435924 2 6 0 0.791903 1.295712 -0.025914 3 6 0 0.791893 -1.295714 -0.025649 4 6 0 0.694167 -0.777156 1.436083 5 1 0 1.540285 1.168598 2.009578 6 1 0 -0.215494 1.177040 1.895901 7 1 0 1.540283 -1.168188 2.009811 8 1 0 -0.215495 -1.176645 1.896150 9 6 0 2.013905 0.669690 -0.665477 10 1 0 2.819671 1.275641 -1.071527 11 6 0 2.013901 -0.669831 -0.665340 12 1 0 2.819662 -1.275871 -1.071266 13 1 0 0.816072 -2.389289 -0.048077 14 1 0 0.816087 2.389282 -0.048565 15 6 0 -0.432843 -0.777393 -0.824036 16 1 0 -0.405613 -1.185722 -1.839007 17 6 0 -0.432847 0.777235 -0.824186 18 1 0 -0.405628 1.185362 -1.839240 19 8 0 -1.690848 1.144903 -0.256974 20 8 0 -1.690862 -1.144950 -0.256778 21 6 0 -2.296235 0.000021 0.306511 22 1 0 -3.364467 0.000006 0.057014 23 1 0 -2.176839 0.000122 1.402774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554064 0.000000 3 C 2.538458 2.591426 0.000000 4 C 1.554609 2.538458 1.554064 0.000000 5 H 1.094524 2.172433 3.282541 2.197901 0.000000 6 H 1.094869 2.173087 3.289635 2.204041 1.759475 7 H 2.197902 3.282538 2.172430 1.094524 2.336785 8 H 2.204042 3.289640 2.173090 1.094869 2.931858 9 C 2.483788 1.514673 2.401148 2.872565 2.762091 10 H 3.324644 2.281569 3.437676 3.875546 3.337889 11 C 2.872566 2.401147 1.514675 2.483787 3.280140 12 H 3.875547 3.437675 2.281570 3.324643 4.135679 13 H 3.499340 3.685147 1.094072 2.194667 4.173366 14 H 2.194667 1.094072 3.685147 3.499339 2.500097 15 C 2.965658 2.536684 1.551147 2.525527 3.963519 16 H 3.973507 3.298312 2.175864 3.478887 4.913344 17 C 2.525523 1.551151 2.536684 2.965655 3.475146 18 H 3.478886 2.175869 3.298319 3.973508 4.312802 19 O 2.947751 2.498036 3.489144 3.499864 3.946902 20 O 3.499894 3.489162 2.498044 2.947781 4.574843 21 C 3.289757 3.365400 3.365382 3.289748 4.357166 22 H 4.356415 4.354439 4.354429 4.356412 5.406913 23 H 2.974565 3.540216 3.540191 2.974549 3.943419 6 7 8 9 10 6 H 0.000000 7 H 2.931864 0.000000 8 H 2.353685 1.759474 0.000000 9 C 3.433407 3.280134 3.865374 0.000000 10 H 4.245890 4.135672 4.902352 1.086882 0.000000 11 C 3.865371 2.762084 3.433409 1.339522 2.144555 12 H 4.902350 3.337881 4.245891 2.144556 2.551512 13 H 4.190690 2.500095 2.512898 3.342655 4.300415 14 H 2.512895 4.173363 4.190694 2.184569 2.510179 15 C 3.356353 3.475146 2.757907 2.847064 3.854225 16 H 4.423610 4.312797 3.740003 3.267078 4.129139 17 C 2.757891 3.963516 3.356355 2.454252 3.299767 18 H 3.739986 4.913345 4.423614 2.738207 3.316638 19 O 2.610090 4.574813 3.493164 3.757379 4.585343 20 O 3.493190 3.946931 2.610136 4.145511 5.183434 21 C 2.870718 4.357157 2.870710 4.468840 5.449651 22 H 3.831833 5.406910 3.831834 5.467848 6.414391 23 H 2.339911 3.943404 2.339886 4.721051 5.719636 11 12 13 14 15 11 C 0.000000 12 H 1.086882 0.000000 13 H 2.184569 2.510177 0.000000 14 H 3.342655 4.300416 4.778571 0.000000 15 C 2.454244 3.299757 2.181767 3.491277 0.000000 16 H 2.738191 3.316618 2.479620 4.180775 1.094368 17 C 2.847071 3.854233 3.491278 2.181770 1.554628 18 H 3.267095 4.129159 4.180783 2.479622 2.209930 19 O 4.145503 5.183428 4.338064 2.806535 2.366297 20 O 3.757384 4.585342 2.806538 4.338081 1.428107 21 C 4.468834 5.449641 3.939669 3.939695 2.314031 22 H 5.467845 6.414385 4.816294 4.816308 3.158325 23 H 4.721042 5.719621 4.095335 4.095373 2.933382 16 17 18 19 20 16 H 0.000000 17 C 2.209933 0.000000 18 H 2.371084 1.094368 0.000000 19 O 3.096203 1.428102 2.038871 0.000000 20 O 2.038866 2.366295 3.096186 2.289854 0.000000 21 C 3.095753 2.314034 3.095751 1.412361 1.412349 22 H 3.708863 3.158321 3.708851 2.051921 2.051912 23 H 3.879769 2.933388 3.879773 2.074000 2.074000 21 22 23 21 C 0.000000 22 H 1.096981 0.000000 23 H 1.102746 1.794863 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 0.701552 0.777331 1.433509 2 6 0 0.797445 1.295711 -0.028408 3 6 0 0.797428 -1.295715 -0.028359 4 6 0 0.701544 -0.777278 1.433538 5 1 0 1.548390 1.168425 2.006130 6 1 0 -0.207531 1.176882 1.894664 7 1 0 1.548382 -1.168360 2.006168 8 1 0 -0.207539 -1.176803 1.894717 9 6 0 2.018640 0.669740 -0.669561 10 1 0 2.823896 1.275721 -1.076576 11 6 0 2.018632 -0.669782 -0.669536 12 1 0 2.823880 -1.275790 -1.076528 13 1 0 0.821576 -2.389288 -0.050909 14 1 0 0.821605 2.389283 -0.050999 15 6 0 -0.428311 -0.777324 -0.825160 16 1 0 -0.402360 -1.185568 -1.840199 17 6 0 -0.428310 0.777304 -0.825181 18 1 0 -0.402368 1.185516 -1.840234 19 8 0 -1.685595 1.144929 -0.256354 20 8 0 -1.685616 -1.144925 -0.256349 21 6 0 -2.290275 0.000002 0.307797 22 1 0 -3.358821 0.000011 0.059646 23 1 0 -2.169499 0.000010 1.403909 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0115035 1.1809831 1.0821739 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 1.325741490168 1.468942619443 2.708939364014 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 1.325741490168 1.468942619443 2.708939364014 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 1.325741490168 1.468942619443 2.708939364014 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 1.325741490168 1.468942619443 2.708939364014 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 1.506953533026 2.448538967875 -0.053683949447 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 1.506953533026 2.448538967875 -0.053683949447 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 1.506953533026 2.448538967875 -0.053683949447 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 1.506953533026 2.448538967875 -0.053683949447 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 1.506920343429 -2.448546499255 -0.053591477512 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 1.506920343429 -2.448546499255 -0.053591477512 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 1.506920343429 -2.448546499255 -0.053591477512 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 1.506920343429 -2.448546499255 -0.053591477512 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 1.325726766113 -1.468843249443 2.708994038503 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 1.325726766113 -1.468843249443 2.708994038503 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 1.325726766113 -1.468843249443 2.708994038503 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 1.325726766113 -1.468843249443 2.708994038503 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 2.926032629171 2.208003378798 3.791035628987 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 2.926032629171 2.208003378798 3.791035628987 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 -0.392176612999 2.223984819838 3.580396383433 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 -0.392176612999 2.223984819838 3.580396383433 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 21 S 3 bf 65 - 65 2.926017128738 -2.207881205140 3.791107442004 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 2.926017128738 -2.207881205140 3.791107442004 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 -0.392191610024 -2.223835611951 3.580495522704 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 -0.392191610024 -2.223835611951 3.580495522704 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 25 S 6 bf 69 - 69 3.814676489269 1.265624356313 -1.265287550945 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 3.814676489269 1.265624356313 -1.265287550945 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 3.814676489269 1.265624356313 -1.265287550945 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 28 D 1 bf 78 - 83 3.814676489269 1.265624356313 -1.265287550945 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 29 S 3 bf 84 - 84 5.336389350731 2.410764035455 -2.034433626207 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 5.336389350731 2.410764035455 -2.034433626207 0.1612777588D+00 0.1000000000D+01 Atom C11 Shell 31 S 6 bf 86 - 86 3.814662120318 -1.265704862789 -1.265239750903 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C11 Shell 32 SP 3 bf 87 - 90 3.814662120318 -1.265704862789 -1.265239750903 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C11 Shell 33 SP 1 bf 91 - 94 3.814662120318 -1.265704862789 -1.265239750903 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 34 D 1 bf 95 - 100 3.814662120318 -1.265704862789 -1.265239750903 0.8000000000D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 5.336358947152 -2.410894639950 -2.034342610615 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 5.336358947152 -2.410894639950 -2.034342610615 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 1.552553363371 -4.515099678571 -0.096204044095 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 1.552553363371 -4.515099678571 -0.096204044095 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 1.552607897502 4.515089975448 -0.096373304855 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 1.552607897502 4.515089975448 -0.096373304855 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 -0.809390257931 -1.468929439155 -1.559325986377 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 -0.809390257931 -1.468929439155 -1.559325986377 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 -0.809390257931 -1.468929439155 -1.559325986377 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 -0.809390257931 -1.468929439155 -1.559325986377 0.8000000000D+00 0.1000000000D+01 Atom H16 Shell 45 S 3 bf 122 - 122 -0.760349932914 -2.240398894568 -3.477471243600 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 46 S 1 bf 123 - 123 -0.760349932914 -2.240398894568 -3.477471243600 0.1612777588D+00 0.1000000000D+01 Atom C17 Shell 47 S 6 bf 124 - 124 -0.809389212525 1.468892518602 -1.559365488468 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C17 Shell 48 SP 3 bf 125 - 128 -0.809389212525 1.468892518602 -1.559365488468 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C17 Shell 49 SP 1 bf 129 - 132 -0.809389212525 1.468892518602 -1.559365488468 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 50 D 1 bf 133 - 138 -0.809389212525 1.468892518602 -1.559365488468 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 51 S 3 bf 139 - 139 -0.760365882959 2.240300500857 -3.477537709001 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 52 S 1 bf 140 - 140 -0.760365882959 2.240300500857 -3.477537709001 0.1612777588D+00 0.1000000000D+01 Atom O19 Shell 53 S 6 bf 141 - 141 -3.185312479309 2.163602072414 -0.484438077084 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 -3.185312479309 2.163602072414 -0.484438077084 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 -3.185312479309 2.163602072414 -0.484438077084 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O19 Shell 56 D 1 bf 150 - 155 -3.185312479309 2.163602072414 -0.484438077084 0.8000000000D+00 0.1000000000D+01 Atom O20 Shell 57 S 6 bf 156 - 156 -3.185351667333 -2.163594126840 -0.484429383628 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O20 Shell 58 SP 3 bf 157 - 160 -3.185351667333 -2.163594126840 -0.484429383628 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O20 Shell 59 SP 1 bf 161 - 164 -3.185351667333 -2.163594126840 -0.484429383628 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O20 Shell 60 D 1 bf 165 - 170 -3.185351667333 -2.163594126840 -0.484429383628 0.8000000000D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 -4.327993404328 0.000003014900 0.581652343426 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C21 Shell 62 SP 3 bf 172 - 175 -4.327993404328 0.000003014900 0.581652343426 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C21 Shell 63 SP 1 bf 176 - 179 -4.327993404328 0.000003014900 0.581652343426 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 -4.327993404328 0.000003014900 0.581652343426 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 -6.347251154131 0.000019871110 0.112713880564 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 -6.347251154131 0.000019871110 0.112713880564 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 -4.099758155737 0.000019325140 2.653004112630 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 -4.099758155737 0.000019325140 2.653004112630 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 676.8646932535 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 2\exo\xlt15exoproduct_dpt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.584879990 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. 50 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= 2.01D-13 5.45D-08. 1 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 1.25D-16 1.45D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 399 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 -0.99185 -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 -0.35193 -0.33597 Alpha occ. eigenvalues -- -0.32368 -0.30711 -0.29996 -0.26220 -0.26126 Alpha occ. eigenvalues -- -0.23774 Alpha virt. eigenvalues -- 0.01200 0.08131 0.10152 0.10908 0.13089 Alpha virt. eigenvalues -- 0.13591 0.14062 0.14499 0.15470 0.17191 Alpha virt. eigenvalues -- 0.17328 0.17610 0.20204 0.20530 0.21066 Alpha virt. eigenvalues -- 0.22024 0.22365 0.22763 0.23991 0.24675 Alpha virt. eigenvalues -- 0.25522 0.28059 0.31709 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 0.62250 0.63524 0.64067 0.66716 Alpha virt. eigenvalues -- 0.67521 0.67865 0.71088 0.71142 0.76824 Alpha virt. eigenvalues -- 0.78468 0.80788 0.81095 0.82502 0.83158 Alpha virt. eigenvalues -- 0.84535 0.84827 0.85255 0.86461 0.86754 Alpha virt. eigenvalues -- 0.88028 0.89900 0.91604 0.92073 0.93372 Alpha virt. eigenvalues -- 0.94090 0.94859 0.96365 1.02683 1.03205 Alpha virt. eigenvalues -- 1.08793 1.10655 1.11225 1.16005 1.17478 Alpha virt. eigenvalues -- 1.19824 1.21352 1.25605 1.30468 1.33020 Alpha virt. eigenvalues -- 1.37307 1.39221 1.48522 1.48891 1.53244 Alpha virt. eigenvalues -- 1.58332 1.60900 1.62663 1.63874 1.67143 Alpha virt. eigenvalues -- 1.69920 1.71228 1.74329 1.76614 1.77146 Alpha virt. eigenvalues -- 1.78117 1.83546 1.83723 1.87127 1.90599 Alpha virt. eigenvalues -- 1.92546 1.93274 1.99707 2.01135 2.01480 Alpha virt. eigenvalues -- 2.02179 2.05147 2.05680 2.07263 2.09644 Alpha virt. eigenvalues -- 2.12498 2.12960 2.18738 2.21056 2.21615 Alpha virt. eigenvalues -- 2.24409 2.26305 2.31061 2.36655 2.37321 Alpha virt. eigenvalues -- 2.39123 2.41233 2.44114 2.46302 2.46839 Alpha virt. eigenvalues -- 2.48834 2.54457 2.57286 2.62385 2.66999 Alpha virt. eigenvalues -- 2.67645 2.69547 2.70666 2.72697 2.77714 Alpha virt. eigenvalues -- 2.82173 2.82568 2.86896 2.89868 2.92678 Alpha virt. eigenvalues -- 2.99072 3.15594 4.01865 4.17455 4.21396 Alpha virt. eigenvalues -- 4.26807 4.27413 4.41456 4.42803 4.56007 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 -0.00001 -0.00001 -0.00005 -0.00010 -0.00017 2 2S -0.00002 -0.00007 -0.00012 -0.00020 -0.00046 3 2PX 0.00005 -0.00001 0.00010 0.00012 0.00015 4 2PY 0.00001 0.00003 0.00004 0.00004 -0.00004 5 2PZ 0.00003 -0.00002 0.00000 0.00015 0.00026 6 3S 0.00017 0.00036 0.00102 0.00002 0.00081 7 3PX -0.00019 -0.00005 -0.00031 -0.00055 -0.00164 8 3PY -0.00008 0.00004 0.00011 -0.00015 -0.00106 9 3PZ -0.00023 -0.00002 -0.00051 -0.00019 -0.00037 10 4XX -0.00003 -0.00001 -0.00008 -0.00006 -0.00011 11 4YY -0.00002 -0.00001 -0.00006 -0.00010 -0.00014 12 4ZZ -0.00001 -0.00002 0.00000 -0.00006 -0.00016 13 4XY 0.00001 0.00000 -0.00004 0.00001 0.00008 14 4XZ -0.00002 0.00002 -0.00002 0.00005 0.00005 15 4YZ 0.00000 0.00000 -0.00002 -0.00001 0.00008 16 2 C 1S 0.00000 0.00001 0.00005 0.00134 0.00129 17 2S -0.00001 0.00004 0.00020 -0.00022 -0.00056 18 2PX 0.00002 -0.00005 0.00000 0.00008 -0.00023 19 2PY 0.00001 0.00000 -0.00004 0.00006 0.00005 20 2PZ 0.00000 0.00001 0.00003 -0.00001 -0.00025 21 3S -0.00046 0.00018 -0.00126 0.00328 0.00682 22 3PX -0.00011 0.00027 0.00031 -0.00183 -0.00257 23 3PY 0.00019 -0.00005 0.00080 -0.00067 -0.00225 24 3PZ -0.00006 -0.00025 -0.00064 -0.00045 -0.00021 25 4XX -0.00002 0.00000 0.00002 -0.00023 -0.00014 26 4YY -0.00002 0.00002 0.00003 -0.00012 -0.00024 27 4ZZ -0.00001 0.00002 0.00004 -0.00023 -0.00025 28 4XY 0.00002 -0.00003 -0.00003 0.00002 0.00006 29 4XZ 0.00002 0.00000 0.00004 -0.00006 -0.00006 30 4YZ 0.00001 0.00000 0.00002 -0.00003 -0.00001 31 3 C 1S 0.00001 0.00001 0.00005 0.00134 -0.00129 32 2S 0.00002 0.00004 0.00020 -0.00023 0.00056 33 2PX -0.00003 -0.00004 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 0.00049 0.00006 -0.00126 0.00329 -0.00682 37 3PX 0.00018 0.00024 0.00031 -0.00184 0.00257 38 3PY 0.00019 0.00000 -0.00080 0.00068 -0.00225 39 3PZ 0.00000 -0.00026 -0.00064 -0.00045 0.00021 40 4XX 0.00002 -0.00001 0.00002 -0.00023 0.00014 41 4YY 0.00003 0.00001 0.00003 -0.00012 0.00023 42 4ZZ 0.00001 0.00001 0.00004 -0.00023 0.00025 43 4XY 0.00002 0.00002 0.00003 -0.00002 0.00006 44 4XZ -0.00002 0.00001 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 -0.00010 0.00017 47 2S 0.00000 -0.00007 -0.00012 -0.00020 0.00046 48 2PX -0.00005 0.00000 0.00010 0.00012 -0.00015 49 2PY 0.00000 -0.00003 -0.00004 -0.00004 -0.00004 50 2PZ -0.00003 -0.00001 0.00000 0.00015 -0.00026 51 3S -0.00008 0.00039 0.00102 0.00002 -0.00081 52 3PX 0.00017 -0.00010 -0.00031 -0.00055 0.00164 53 3PY -0.00009 -0.00002 -0.00011 0.00016 -0.00106 54 3PZ 0.00022 -0.00008 -0.00051 -0.00019 0.00037 55 4XX 0.00003 -0.00002 -0.00008 -0.00006 0.00011 56 4YY 0.00001 -0.00002 -0.00006 -0.00010 0.00014 57 4ZZ 0.00001 -0.00002 0.00000 -0.00006 0.00016 58 4XY 0.00001 0.00000 0.00004 -0.00002 0.00008 59 4XZ 0.00003 0.00001 -0.00002 0.00005 -0.00005 60 4YZ 0.00000 0.00000 0.00002 0.00001 0.00008 61 5 H 1S 0.00003 -0.00002 0.00000 0.00003 0.00009 62 2S 0.00013 -0.00003 0.00017 0.00048 0.00100 63 6 H 1S -0.00007 0.00003 -0.00009 -0.00002 -0.00019 64 2S 0.00007 -0.00018 -0.00016 -0.00039 -0.00046 65 7 H 1S -0.00003 -0.00001 0.00000 0.00003 -0.00009 66 2S -0.00013 0.00001 0.00017 0.00049 -0.00100 67 8 H 1S 0.00008 0.00001 -0.00009 -0.00002 0.00019 68 2S -0.00012 -0.00016 -0.00016 -0.00039 0.00046 69 9 C 1S -0.00002 0.00002 -0.00003 -0.00009 -0.00008 70 2S -0.00010 0.00010 -0.00009 -0.00022 -0.00022 71 2PX 0.00003 -0.00002 0.00002 0.00007 0.00009 72 2PY -0.00001 -0.00001 0.00005 0.00002 -0.00004 73 2PZ -0.00001 0.00000 0.00002 -0.00002 -0.00011 74 3S 0.00095 -0.00058 0.00015 0.00059 -0.00006 75 3PX -0.00055 0.00032 -0.00033 -0.00023 -0.00018 76 3PY -0.00029 -0.00002 -0.00029 0.00011 0.00053 77 3PZ 0.00018 -0.00007 0.00014 0.00008 0.00009 78 4XX 0.00000 0.00000 0.00000 0.00001 0.00001 79 4YY -0.00003 0.00003 -0.00002 -0.00005 -0.00014 80 4ZZ -0.00004 0.00006 -0.00003 -0.00011 -0.00012 81 4XY 0.00000 0.00001 0.00000 -0.00001 0.00004 82 4XZ -0.00001 0.00000 -0.00002 0.00004 0.00006 83 4YZ 0.00001 -0.00001 0.00000 0.00006 0.00003 84 10 H 1S 0.00002 0.00001 0.00004 0.00001 -0.00001 85 2S 0.00017 -0.00006 0.00018 0.00000 -0.00004 86 11 C 1S 0.00003 0.00002 -0.00003 -0.00009 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176 3S 0.00292 0.00057 0.00025 0.00002 0.00029 177 3PX 0.00090 0.00016 0.00015 0.00006 0.00011 178 3PY 0.00012 0.00040 0.00004 -0.00001 0.00005 179 3PZ 0.00080 -0.00019 0.00009 0.00002 0.00027 180 4XX 0.00000 -0.00004 0.00000 0.00000 0.00001 181 4YY -0.00007 -0.00005 0.00010 -0.00005 0.00010 182 4ZZ 0.00001 0.00003 0.00000 0.00000 0.00000 183 4XY 0.00013 -0.00003 0.00000 0.00000 0.00012 184 4XZ 0.00014 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00017 0.00000 0.00005 0.00000 0.00001 186 22 H 1S 0.00000 -0.00001 0.00004 0.00000 0.00000 187 2S -0.00030 -0.00025 -0.00003 -0.00001 0.00001 188 23 H 1S 0.00000 0.00008 0.00000 0.00002 0.00002 189 2S -0.00010 0.00065 0.00001 0.00007 -0.00019 171 172 173 174 175 171 21 C 1S 2.04971 172 2S -0.01413 0.34149 173 2PX 0.00000 0.00000 0.42250 174 2PY 0.00000 0.00000 0.00000 0.29843 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.42351 176 3S -0.02740 0.20762 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.08935 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.04067 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.07769 180 4XX -0.00140 0.00018 0.00000 0.00000 0.00000 181 4YY -0.00104 -0.00718 0.00000 0.00000 0.00000 182 4ZZ -0.00137 -0.00089 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S -0.00189 0.03360 0.09475 0.00000 0.00678 187 2S -0.00129 0.01887 0.05547 0.00000 0.00530 188 23 H 1S -0.00182 0.03177 0.00206 0.00000 0.09703 189 2S -0.00088 0.01389 0.00195 0.00000 0.06195 176 177 178 179 180 176 3S 0.22657 177 3PX 0.00000 0.06343 178 3PY 0.00000 0.00000 0.02918 179 3PZ 0.00000 0.00000 0.00000 0.05832 180 4XX 0.00120 0.00000 0.00000 0.00000 0.00328 181 4YY -0.00773 0.00000 0.00000 0.00000 -0.00041 182 4ZZ 0.00172 0.00000 0.00000 0.00000 -0.00054 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.03844 0.04905 0.00000 0.00085 0.00859 187 2S 0.02311 0.04169 0.00000 0.00051 0.00866 188 23 H 1S 0.04255 0.00079 0.00000 0.04067 -0.00134 189 2S 0.02634 0.00095 0.00000 0.02673 -0.00571 181 182 183 184 185 181 4YY 0.00365 182 4ZZ -0.00054 0.00373 183 4XY 0.00000 0.00000 0.00265 184 4XZ 0.00000 0.00000 0.00000 0.00101 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00290 186 22 H 1S -0.00138 -0.00150 0.00000 0.00099 0.00000 187 2S -0.00237 -0.00522 0.00000 0.00020 0.00000 188 23 H 1S -0.00151 0.00954 0.00000 0.00017 0.00000 189 2S -0.00374 0.01139 0.00000 0.00000 0.00000 186 187 188 189 186 22 H 1S 0.22416 187 2S 0.11539 0.16294 188 23 H 1S -0.00074 -0.01175 0.22505 189 2S -0.01328 -0.04771 0.12849 0.21976 Gross orbital populations: 1 1 1 C 1S 1.99223 2 2S 0.68035 3 2PX 0.72682 4 2PY 0.68418 5 2PZ 0.68604 6 3S 0.59557 7 3PX 0.33935 8 3PY 0.27163 9 3PZ 0.27918 10 4XX 0.00595 11 4YY -0.00232 12 4ZZ -0.00199 13 4XY 0.00707 14 4XZ 0.00963 15 4YZ 0.00715 16 2 C 1S 1.99295 17 2S 0.68124 18 2PX 0.68961 19 2PY 0.72281 20 2PZ 0.68573 21 3S 0.59377 22 3PX 0.22731 23 3PY 0.29307 24 3PZ 0.23822 25 4XX -0.00487 26 4YY 0.01098 27 4ZZ -0.00444 28 4XY 0.00600 29 4XZ 0.01053 30 4YZ 0.00589 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 0.23822 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 1.99223 47 2S 0.68035 48 2PX 0.72682 49 2PY 0.68418 50 2PZ 0.68604 51 3S 0.59557 52 3PX 0.33935 53 3PY 0.27163 54 3PZ 0.27918 55 4XX 0.00595 56 4YY -0.00232 57 4ZZ -0.00199 58 4XY 0.00707 59 4XZ 0.00963 60 4YZ 0.00715 61 5 H 1S 0.53167 62 2S 0.32674 63 6 H 1S 0.53027 64 2S 0.31902 65 7 H 1S 0.53167 66 2S 0.32674 67 8 H 1S 0.53027 68 2S 0.31902 69 9 C 1S 1.99207 70 2S 0.70481 71 2PX 0.68837 72 2PY 0.76738 73 2PZ 0.60141 74 3S 0.52879 75 3PX 0.24978 76 3PY 0.19742 77 3PZ 0.37926 78 4XX 0.00056 79 4YY 0.00282 80 4ZZ -0.01856 81 4XY 0.01249 82 4XZ 0.00419 83 4YZ 0.00741 84 10 H 1S 0.53036 85 2S 0.33891 86 11 C 1S 1.99207 87 2S 0.70481 88 2PX 0.68836 89 2PY 0.76738 90 2PZ 0.60141 91 3S 0.52880 92 3PX 0.24978 93 3PY 0.19742 94 3PZ 0.37926 95 4XX 0.00056 96 4YY 0.00282 97 4ZZ -0.01856 98 4XY 0.01249 99 4XZ 0.00419 100 4YZ 0.00741 101 12 H 1S 0.53036 102 2S 0.33891 103 13 H 1S 0.53498 104 2S 0.33522 105 14 H 1S 0.53498 106 2S 0.33522 107 15 C 1S 1.99264 108 2S 0.69815 109 2PX 0.60438 110 2PY 0.70706 111 2PZ 0.71233 112 3S 0.48228 113 3PX 0.13474 114 3PY 0.23681 115 3PZ 0.25908 116 4XX 0.00560 117 4YY -0.00070 118 4ZZ 0.00763 119 4XY 0.01050 120 4XZ 0.01486 121 4YZ 0.00797 122 16 H 1S 0.53953 123 2S 0.31924 124 17 C 1S 1.99264 125 2S 0.69815 126 2PX 0.60438 127 2PY 0.70705 128 2PZ 0.71233 129 3S 0.48228 130 3PX 0.13474 131 3PY 0.23681 132 3PZ 0.25908 133 4XX 0.00560 134 4YY -0.00070 135 4ZZ 0.00763 136 4XY 0.01050 137 4XZ 0.01486 138 4YZ 0.00796 139 18 H 1S 0.53953 140 2S 0.31925 141 19 O 1S 1.99233 142 2S 0.89296 143 2PX 0.89247 144 2PY 0.95956 145 2PZ 1.06568 146 3S 1.01998 147 3PX 0.48929 148 3PY 0.56353 149 3PZ 0.62281 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 O 1S 1.99233 157 2S 0.89296 158 2PX 0.89246 159 2PY 0.95956 160 2PZ 1.06568 161 3S 1.01998 162 3PX 0.48929 163 3PY 0.56353 164 3PZ 0.62281 165 4XX 0.00515 166 4YY -0.00267 167 4ZZ -0.00986 168 4XY 0.00757 169 4XZ 0.00338 170 4YZ 0.00547 171 21 C 1S 1.99196 172 2S 0.70804 173 2PX 0.72341 174 2PY 0.54088 175 2PZ 0.72452 176 3S 0.44539 177 3PX 0.23826 178 3PY 0.10383 179 3PZ 0.23918 180 4XX 0.01351 181 4YY 0.00486 182 4ZZ 0.01366 183 4XY 0.01898 184 4XZ 0.00674 185 4YZ 0.02047 186 22 H 1S 0.54159 187 2S 0.31469 188 23 H 1S 0.54351 189 2S 0.33701 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.086300 0.345633 -0.039855 0.357692 0.368588 0.362107 2 C 0.345633 5.070553 0.009580 -0.039855 -0.030500 -0.033510 3 C -0.039855 0.009580 5.070551 0.345634 0.001613 0.001503 4 C 0.357692 -0.039855 0.345634 5.086299 -0.030335 -0.032809 5 H 0.368588 -0.030500 0.001613 -0.030335 0.591210 -0.035696 6 H 0.362107 -0.033510 0.001503 -0.032809 -0.035696 0.587263 7 H -0.030335 0.001613 -0.030500 0.368588 -0.010652 0.004162 8 H -0.032809 0.001503 -0.033509 0.362107 0.004162 -0.009996 9 C -0.025715 0.345815 -0.051474 -0.033367 -0.004798 0.005133 10 H 0.003483 -0.041981 0.005506 -0.000176 0.000493 -0.000181 11 C -0.033367 -0.051474 0.345813 -0.025715 0.002125 0.000880 12 H -0.000176 0.005506 -0.041981 0.003483 -0.000003 0.000019 13 H 0.005162 -0.000011 0.370090 -0.040577 -0.000145 -0.000134 14 H -0.040577 0.370090 -0.000011 0.005162 -0.002393 -0.001201 15 C -0.024580 -0.048203 0.347113 -0.025785 0.000201 0.002526 16 H 0.000110 0.003266 -0.063393 0.006120 0.000008 -0.000040 17 C -0.025785 0.347113 -0.048203 -0.024580 0.004510 -0.009894 18 H 0.006120 -0.063393 0.003266 0.000110 -0.000159 0.000255 19 O -0.001633 -0.045175 -0.001099 0.000883 0.000158 0.009462 20 O 0.000883 -0.001098 -0.045173 -0.001633 -0.000019 -0.000389 21 C 0.000601 0.001076 0.001075 0.000601 0.000015 -0.000480 22 H 0.000148 -0.000426 -0.000426 0.000148 -0.000002 0.000119 23 H -0.001134 0.002675 0.002675 -0.001134 0.000022 0.000190 7 8 9 10 11 12 1 C -0.030335 -0.032809 -0.025715 0.003483 -0.033367 -0.000176 2 C 0.001613 0.001503 0.345815 -0.041981 -0.051474 0.005506 3 C -0.030500 -0.033509 -0.051474 0.005506 0.345813 -0.041981 4 C 0.368588 0.362107 -0.033367 -0.000176 -0.025715 0.003483 5 H -0.010652 0.004162 -0.004798 0.000493 0.002125 -0.000003 6 H 0.004162 -0.009996 0.005133 -0.000181 0.000880 0.000019 7 H 0.591210 -0.035696 0.002125 -0.000003 -0.004798 0.000493 8 H -0.035696 0.587265 0.000880 0.000019 0.005133 -0.000181 9 C 0.002125 0.000880 4.978396 0.366283 0.654521 -0.047069 10 H -0.000003 0.000019 0.366283 0.592959 -0.047069 -0.006582 11 C -0.004798 0.005133 0.654521 -0.047069 4.978401 0.366283 12 H 0.000493 -0.000181 -0.047069 -0.006582 0.366283 0.592959 13 H -0.002393 -0.001201 0.006776 -0.000131 -0.035311 -0.005881 14 H -0.000145 -0.000134 -0.035311 -0.005881 0.006776 -0.000131 15 C 0.004510 -0.009893 -0.017402 0.000008 -0.033692 0.002220 16 H -0.000159 0.000255 0.001583 0.000010 0.002430 0.000333 17 C 0.000201 0.002526 -0.033692 0.002220 -0.017402 0.000008 18 H 0.000008 -0.000040 0.002431 0.000333 0.001584 0.000010 19 O -0.000019 -0.000389 0.002474 -0.000051 0.000846 0.000003 20 O 0.000158 0.009461 0.000846 0.000003 0.002474 -0.000051 21 C 0.000015 -0.000480 -0.000127 0.000001 -0.000127 0.000001 22 H -0.000002 0.000119 0.000015 0.000000 0.000015 0.000000 23 H 0.000022 0.000190 -0.000110 0.000000 -0.000110 0.000000 13 14 15 16 17 18 1 C 0.005162 -0.040577 -0.024580 0.000110 -0.025785 0.006120 2 C -0.000011 0.370090 -0.048203 0.003266 0.347113 -0.063393 3 C 0.370090 -0.000011 0.347113 -0.063393 -0.048203 0.003266 4 C -0.040577 0.005162 -0.025785 0.006120 -0.024580 0.000110 5 H -0.000145 -0.002393 0.000201 0.000008 0.004510 -0.000159 6 H -0.000134 -0.001201 0.002526 -0.000040 -0.009894 0.000255 7 H -0.002393 -0.000145 0.004510 -0.000159 0.000201 0.000008 8 H -0.001201 -0.000134 -0.009893 0.000255 0.002526 -0.000040 9 C 0.006776 -0.035311 -0.017402 0.001583 -0.033692 0.002431 10 H -0.000131 -0.005881 0.000008 0.000010 0.002220 0.000333 11 C -0.035311 0.006776 -0.033692 0.002430 -0.017402 0.001584 12 H -0.005881 -0.000131 0.002220 0.000333 0.000008 0.000010 13 H 0.610101 0.000000 -0.036974 -0.004994 0.005517 -0.000168 14 H 0.000000 0.610100 0.005517 -0.000168 -0.036973 -0.004994 15 C -0.036974 0.005517 4.895965 0.375350 0.330847 -0.036496 16 H -0.004994 -0.000168 0.375350 0.615004 -0.036495 -0.006017 17 C 0.005517 -0.036973 0.330847 -0.036495 4.895963 0.375349 18 H -0.000168 -0.004994 -0.036496 -0.006017 0.375349 0.615007 19 O -0.000074 0.000839 -0.032039 0.002697 0.227051 -0.042461 20 O 0.000839 -0.000074 0.227051 -0.042461 -0.032039 0.002697 21 C -0.000360 -0.000360 -0.057772 0.005694 -0.057771 0.005694 22 H -0.000002 -0.000002 0.002831 0.000248 0.002830 0.000248 23 H 0.000073 0.000073 0.002011 -0.000608 0.002012 -0.000608 19 20 21 22 23 1 C -0.001633 0.000883 0.000601 0.000148 -0.001134 2 C -0.045175 -0.001098 0.001076 -0.000426 0.002675 3 C -0.001099 -0.045173 0.001075 -0.000426 0.002675 4 C 0.000883 -0.001633 0.000601 0.000148 -0.001134 5 H 0.000158 -0.000019 0.000015 -0.000002 0.000022 6 H 0.009462 -0.000389 -0.000480 0.000119 0.000190 7 H -0.000019 0.000158 0.000015 -0.000002 0.000022 8 H -0.000389 0.009461 -0.000480 0.000119 0.000190 9 C 0.002474 0.000846 -0.000127 0.000015 -0.000110 10 H -0.000051 0.000003 0.000001 0.000000 0.000000 11 C 0.000846 0.002474 -0.000127 0.000015 -0.000110 12 H 0.000003 -0.000051 0.000001 0.000000 0.000000 13 H -0.000074 0.000839 -0.000360 -0.000002 0.000073 14 H 0.000839 -0.000074 -0.000360 -0.000002 0.000073 15 C -0.032039 0.227051 -0.057772 0.002831 0.002011 16 H 0.002697 -0.042461 0.005694 0.000248 -0.000608 17 C 0.227051 -0.032039 -0.057771 0.002830 0.002012 18 H -0.042461 0.002697 0.005694 0.000248 -0.000608 19 O 8.257477 -0.048511 0.264206 -0.033597 -0.053407 20 O -0.048511 8.257469 0.264211 -0.033598 -0.053407 21 C 0.264206 0.264211 4.641966 0.373223 0.352787 22 H -0.033597 -0.033598 0.373223 0.617876 -0.073479 23 H -0.053407 -0.053407 0.352787 -0.073479 0.701787 Mulliken charges: 1 1 C -0.280859 2 C -0.148797 3 C -0.148796 4 C -0.280860 5 H 0.141596 6 H 0.150712 7 H 0.141597 8 H 0.150710 9 C -0.118213 10 H 0.130735 11 C -0.118216 12 H 0.130735 13 H 0.129801 14 H 0.129801 15 C 0.126686 16 H 0.141228 17 C 0.126688 18 H 0.141226 19 O -0.507640 20 O -0.507637 21 C 0.206311 22 H 0.143714 23 H 0.119480 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.011448 2 C -0.018997 3 C -0.018995 4 C 0.011447 9 C 0.012522 11 C 0.012520 15 C 0.267914 17 C 0.267914 19 O -0.507640 20 O -0.507637 21 C 0.469504 APT charges: 1 1 C 0.072401 2 C 0.045597 3 C 0.045597 4 C 0.072402 5 H -0.039032 6 H -0.023016 7 H -0.039032 8 H -0.023018 9 C -0.029106 10 H 0.006839 11 C -0.029109 12 H 0.006839 13 H -0.046242 14 H -0.046242 15 C 0.439900 16 H -0.066544 17 C 0.439898 18 H -0.066548 19 O -0.690637 20 O -0.690642 21 C 0.841384 22 H -0.075971 23 H -0.105720 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.010353 2 C -0.000645 3 C -0.000645 4 C 0.010352 9 C -0.022267 11 C -0.022269 15 C 0.373356 17 C 0.373350 19 O -0.690637 20 O -0.690642 21 C 0.659694 Electronic spatial extent (au): = 1323.8370 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3958 Y= 0.0000 Z= 0.1071 Tot= 1.3999 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.4600 YY= -66.6803 ZZ= -63.5026 XY= 0.0000 XZ= -2.2501 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4209 YY= -1.7993 ZZ= 1.3784 XY= 0.0000 XZ= -2.2501 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.0225 YYY= -0.0003 ZZZ= -2.8514 XYY= 8.7966 XXY= 0.0001 XXZ= 1.5957 XZZ= -5.9705 YZZ= 0.0000 YYZ= -2.2180 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -849.6947 YYYY= -446.1373 ZZZZ= -383.2151 XXXY= -0.0005 XXXZ= -18.3484 YYYX= -0.0001 YYYZ= 0.0000 ZZZX= 7.7476 ZZZY= -0.0002 XXYY= -234.1626 XXZZ= -209.6014 YYZZ= -135.8001 XXYZ= -0.0001 YYXZ= -4.0967 ZZXY= 0.0002 N-N= 6.768646932535D+02 E-N=-2.518921587592D+03 KE= 4.960157290673D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.151830 29.025953 2 O -19.151825 29.025934 3 O -10.276276 15.888567 4 O -10.237983 15.886701 5 O -10.237799 15.895173 6 O -10.192160 15.895091 7 O -10.192132 15.885742 8 O -10.185322 15.874786 9 O -10.184479 15.888910 10 O -10.182572 15.882785 11 O -10.182390 15.889138 12 O -1.082177 2.272900 13 O -0.991854 2.736009 14 O -0.862674 1.369831 15 O -0.752367 1.586265 16 O -0.749562 1.504883 17 O -0.741182 1.507980 18 O -0.641571 1.710401 19 O -0.618470 1.581041 20 O -0.592237 1.505142 21 O -0.587799 1.480922 22 O -0.527941 1.019401 23 O -0.509548 1.090731 24 O -0.497702 1.537373 25 O -0.485261 1.473047 26 O -0.448349 1.147970 27 O -0.437960 1.530544 28 O -0.433312 1.390878 29 O -0.405297 1.380793 30 O -0.405045 1.341063 31 O -0.394954 1.177199 32 O -0.386049 1.201113 33 O -0.376008 1.489380 34 O -0.351925 1.596003 35 O -0.335971 2.232159 36 O -0.323676 1.652844 37 O -0.307108 1.458571 38 O -0.299961 1.564039 39 O -0.262196 2.082001 40 O -0.261262 1.597149 41 O -0.237736 1.751454 42 V 0.012001 1.420131 43 V 0.081308 0.928642 44 V 0.101525 1.057273 45 V 0.109084 0.991356 46 V 0.130886 1.874981 47 V 0.135915 1.155942 48 V 0.140622 1.546389 49 V 0.144993 1.066030 50 V 0.154700 1.194942 51 V 0.171913 1.351369 52 V 0.173280 1.563215 53 V 0.176101 1.276561 54 V 0.202036 1.723155 55 V 0.205303 1.205813 56 V 0.210665 1.601292 57 V 0.220244 1.666683 58 V 0.223654 1.690880 59 V 0.227626 1.186311 60 V 0.239905 1.564320 61 V 0.246748 1.897529 62 V 0.255221 1.660906 63 V 0.280589 1.671463 64 V 0.317090 2.495859 65 V 0.345307 1.893860 66 V 0.398419 2.188112 67 V 0.422387 2.114970 68 V 0.487673 1.683393 69 V 0.500290 1.875026 70 V 0.516243 1.797095 71 V 0.538630 1.935818 72 V 0.552040 2.649878 73 V 0.555047 2.022782 74 V 0.564201 2.301553 75 V 0.595792 2.315347 76 V 0.595977 2.435882 77 V 0.611270 2.342555 78 V 0.622505 2.207543 79 V 0.635244 2.521462 80 V 0.640666 2.283230 81 V 0.667162 2.358625 82 V 0.675206 2.460655 83 V 0.678648 2.701691 84 V 0.710877 2.371466 85 V 0.711422 2.257607 86 V 0.768240 2.206916 87 V 0.784685 2.153907 88 V 0.807885 2.693045 89 V 0.810953 2.249173 90 V 0.825024 2.395189 91 V 0.831577 2.609356 92 V 0.845347 2.784408 93 V 0.848274 2.792997 94 V 0.852548 2.492511 95 V 0.864612 2.688597 96 V 0.867536 2.607172 97 V 0.880277 2.586390 98 V 0.899001 2.533280 99 V 0.916036 2.689568 100 V 0.920732 2.403175 101 V 0.933716 2.518307 102 V 0.940896 2.862109 103 V 0.948589 2.797677 104 V 0.963654 2.540135 105 V 1.026828 2.599944 106 V 1.032052 2.802259 107 V 1.087933 2.312711 108 V 1.106546 2.872582 109 V 1.112247 3.112530 110 V 1.160054 2.386112 111 V 1.174784 2.557246 112 V 1.198243 2.562491 113 V 1.213518 2.288452 114 V 1.256048 2.482533 115 V 1.304684 2.609042 116 V 1.330205 2.550726 117 V 1.373067 2.938885 118 V 1.392205 2.868353 119 V 1.485224 2.626406 120 V 1.488909 2.678653 121 V 1.532438 2.725623 122 V 1.583317 2.743484 123 V 1.609001 2.758693 124 V 1.626626 2.900335 125 V 1.638740 2.834858 126 V 1.671434 2.897502 127 V 1.699201 2.985525 128 V 1.712283 3.009294 129 V 1.743293 2.988682 130 V 1.766137 3.038768 131 V 1.771456 3.106145 132 V 1.781174 3.047473 133 V 1.835458 3.347867 134 V 1.837234 3.057170 135 V 1.871271 3.326219 136 V 1.905988 3.274548 137 V 1.925463 3.387327 138 V 1.932742 3.290473 139 V 1.997071 3.524927 140 V 2.011353 3.877217 141 V 2.014799 3.693315 142 V 2.021788 3.390625 143 V 2.051471 3.637585 144 V 2.056801 3.502523 145 V 2.072632 3.515846 146 V 2.096440 3.527787 147 V 2.124977 3.542175 148 V 2.129597 3.629554 149 V 2.187382 3.452632 150 V 2.210557 3.741687 151 V 2.216153 3.874060 152 V 2.244088 3.805812 153 V 2.263054 3.675037 154 V 2.310612 3.759568 155 V 2.366547 3.767891 156 V 2.373210 3.814504 157 V 2.391234 3.785376 158 V 2.412326 3.733787 159 V 2.441136 4.009342 160 V 2.463021 3.895655 161 V 2.468388 3.929037 162 V 2.488337 3.944718 163 V 2.544567 3.988162 164 V 2.572860 4.036125 165 V 2.623853 4.313193 166 V 2.669986 4.162905 167 V 2.676454 4.200242 168 V 2.695472 4.183641 169 V 2.706656 4.236195 170 V 2.726971 4.238456 171 V 2.777137 4.474594 172 V 2.821725 4.340454 173 V 2.825680 4.374271 174 V 2.868955 4.647972 175 V 2.898676 4.626140 176 V 2.926780 4.663699 177 V 2.990716 4.591547 178 V 3.155943 5.126529 179 V 4.018652 10.853913 180 V 4.174554 10.154306 181 V 4.213963 10.609861 182 V 4.268066 10.215072 183 V 4.274135 10.388636 184 V 4.414562 10.638131 185 V 4.428030 10.558967 186 V 4.560065 10.554835 187 V 4.564670 10.637053 188 V 4.712798 11.132487 189 V 5.031558 12.107929 Total kinetic energy from orbitals= 4.960157290673D+02 Exact polarizability: 96.227 0.000 87.399 -6.490 0.000 78.987 Approx polarizability: 131.482 0.000 142.569 -10.747 0.000 114.203 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 --- -9.1060 -1.7004 -0.0009 -0.0008 0.0006 6.7584 Low frequencies --- 109.3074 159.6585 236.6360 Diagonal vibrational polarizability: 12.0926913 3.4688879 9.7912718 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 -- 109.3056 159.6565 236.6353 Red. masses -- 5.2675 2.3093 4.1919 Frc consts -- 0.0371 0.0347 0.1383 IR Inten -- 0.0516 7.8242 4.4612 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.14 -0.05 -0.04 0.00 0.00 0.21 0.00 0.12 2 6 0.06 0.03 -0.08 -0.02 0.00 0.00 -0.01 0.00 0.11 3 6 -0.06 0.03 0.08 -0.02 0.00 0.00 -0.01 0.00 0.11 4 6 -0.08 0.14 0.05 -0.04 0.00 0.00 0.21 0.00 0.12 5 1 0.14 0.10 -0.11 -0.03 -0.01 0.00 0.30 0.01 -0.02 6 1 0.13 0.25 -0.04 -0.03 0.01 0.01 0.28 -0.01 0.28 7 1 -0.14 0.10 0.11 -0.03 0.01 0.00 0.30 -0.01 -0.02 8 1 -0.13 0.25 0.04 -0.03 -0.01 0.01 0.28 0.01 0.28 9 6 0.02 -0.08 -0.06 -0.01 0.00 0.04 -0.09 0.00 -0.05 10 1 0.04 -0.14 -0.11 0.00 0.00 0.06 -0.16 0.00 -0.21 11 6 -0.02 -0.08 0.06 -0.01 0.00 0.04 -0.09 0.00 -0.05 12 1 -0.04 -0.14 0.11 0.00 0.00 0.06 -0.16 0.00 -0.21 13 1 -0.12 0.03 0.16 -0.02 0.00 0.01 0.00 0.00 0.12 14 1 0.12 0.03 -0.16 -0.02 0.00 0.01 0.00 0.00 0.12 15 6 0.02 0.03 -0.05 0.00 0.00 -0.04 0.00 0.00 0.07 16 1 0.20 0.09 -0.06 0.02 -0.02 -0.03 0.14 0.01 0.07 17 6 -0.02 0.03 0.05 0.00 0.00 -0.04 0.00 0.00 0.07 18 1 -0.20 0.09 0.06 0.02 0.02 -0.03 0.14 -0.01 0.07 19 8 0.06 -0.04 0.30 -0.04 -0.02 -0.10 -0.10 -0.01 -0.16 20 8 -0.06 -0.04 -0.30 -0.04 0.02 -0.10 -0.10 0.01 -0.16 21 6 0.00 -0.16 0.00 0.20 0.00 0.19 -0.06 0.00 -0.10 22 1 0.00 -0.06 0.00 0.10 0.00 0.64 -0.07 0.00 -0.02 23 1 0.00 -0.42 0.00 0.66 0.00 0.14 0.03 0.00 -0.11 4 5 6 A A A Frequencies -- 250.3921 349.9553 366.8620 Red. masses -- 1.8141 2.4554 4.5031 Frc consts -- 0.0670 0.1772 0.3571 IR Inten -- 0.0723 1.3642 0.0508 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 -0.01 0.02 0.12 0.00 -0.06 0.02 -0.05 -0.02 2 6 0.00 0.01 0.01 -0.03 0.00 -0.07 -0.09 -0.03 -0.04 3 6 0.00 0.01 -0.01 -0.03 0.00 -0.07 0.09 -0.03 0.04 4 6 -0.17 -0.01 -0.02 0.12 0.00 -0.06 -0.02 -0.05 0.02 5 1 0.39 -0.21 -0.18 0.20 0.00 -0.19 0.11 -0.07 -0.15 6 1 0.36 0.17 0.25 0.18 -0.01 0.08 0.10 -0.02 0.09 7 1 -0.39 -0.21 0.18 0.20 0.00 -0.19 -0.11 -0.07 0.15 8 1 -0.36 0.17 -0.25 0.18 0.01 0.08 -0.10 -0.02 -0.09 9 6 -0.01 0.03 -0.03 0.08 0.00 0.13 -0.03 0.17 -0.01 10 1 -0.03 0.03 -0.04 0.26 0.00 0.48 -0.08 0.24 -0.02 11 6 0.01 0.03 0.03 0.08 0.00 0.13 0.03 0.17 0.01 12 1 0.03 0.03 0.04 0.26 0.00 0.48 0.08 0.24 0.02 13 1 0.01 0.01 -0.02 -0.04 0.00 -0.09 0.32 -0.03 0.02 14 1 -0.01 0.01 0.02 -0.04 0.00 -0.09 -0.32 -0.03 -0.02 15 6 0.01 0.01 -0.01 -0.07 0.01 -0.03 -0.05 -0.18 0.05 16 1 -0.02 0.02 -0.02 -0.11 0.00 -0.03 -0.03 -0.28 0.09 17 6 -0.01 0.01 0.01 -0.07 -0.01 -0.03 0.05 -0.18 -0.05 18 1 0.02 0.02 0.02 -0.11 0.00 -0.03 0.03 -0.28 -0.09 19 8 -0.04 -0.02 -0.05 -0.07 0.00 0.00 0.21 0.03 0.08 20 8 0.04 -0.02 0.05 -0.07 0.00 0.00 -0.21 0.03 -0.08 21 6 0.00 -0.02 0.00 -0.07 0.00 0.01 0.00 0.12 0.00 22 1 0.00 -0.06 0.00 -0.07 0.00 0.02 0.00 0.31 0.00 23 1 0.00 0.03 0.00 -0.05 0.00 0.01 0.00 0.04 0.00 7 8 9 A A A Frequencies -- 397.2796 489.1156 584.4414 Red. masses -- 4.5427 4.1550 4.1201 Frc consts -- 0.4224 0.5857 0.8292 IR Inten -- 0.4112 1.9180 0.3601 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.16 0.09 -0.04 0.00 -0.01 0.03 -0.09 -0.03 2 6 0.10 0.04 0.10 0.17 -0.02 0.00 0.19 0.09 -0.02 3 6 -0.10 0.04 -0.10 0.17 0.02 0.00 -0.19 0.09 0.02 4 6 -0.03 0.16 -0.09 -0.04 0.00 -0.01 -0.03 -0.09 0.03 5 1 0.02 0.09 0.15 -0.23 0.03 0.24 -0.14 -0.10 0.23 6 1 0.01 0.17 0.05 -0.19 -0.02 -0.29 -0.10 -0.10 -0.28 7 1 -0.02 0.09 -0.15 -0.23 -0.03 0.24 0.14 -0.10 -0.23 8 1 -0.01 0.17 -0.05 -0.19 0.02 -0.29 0.10 -0.10 0.28 9 6 0.14 0.02 0.21 0.20 0.00 -0.08 0.09 0.13 -0.18 10 1 0.26 -0.01 0.41 0.13 0.04 -0.16 0.13 -0.04 -0.35 11 6 -0.14 0.02 -0.21 0.20 0.00 -0.08 -0.09 0.13 0.18 12 1 -0.26 -0.01 -0.41 0.13 -0.04 -0.16 -0.13 -0.04 0.35 13 1 -0.02 0.04 0.05 0.22 0.03 0.00 -0.09 0.10 -0.12 14 1 0.02 0.04 -0.05 0.22 -0.03 0.00 0.09 0.10 0.12 15 6 -0.09 -0.09 -0.04 -0.02 0.00 0.11 -0.09 0.03 0.00 16 1 -0.18 -0.07 -0.06 -0.03 0.03 0.10 -0.10 0.04 0.00 17 6 0.09 -0.09 0.04 -0.02 0.00 0.11 0.09 0.03 0.00 18 1 0.18 -0.07 0.06 -0.03 -0.03 0.10 0.10 0.04 0.00 19 8 0.08 -0.09 -0.04 -0.17 -0.01 -0.04 0.06 -0.10 -0.05 20 8 -0.08 -0.09 0.04 -0.17 0.01 -0.04 -0.06 -0.10 0.05 21 6 0.00 -0.04 0.00 -0.13 0.00 0.06 0.00 -0.06 0.00 22 1 0.00 0.05 0.00 -0.15 0.00 0.16 0.00 0.04 0.00 23 1 0.00 -0.01 0.00 -0.02 0.00 0.05 0.00 -0.02 0.00 10 11 12 A A A Frequencies -- 621.1098 638.8544 717.0299 Red. masses -- 3.7256 5.9225 1.5321 Frc consts -- 0.8468 1.4242 0.4641 IR Inten -- 0.3724 4.0471 37.2625 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.11 -0.14 0.01 0.05 -0.22 0.01 0.01 -0.05 2 6 0.02 0.03 -0.13 0.03 0.30 -0.01 0.02 0.03 0.02 3 6 -0.02 0.03 0.13 0.03 -0.30 -0.01 0.02 -0.03 0.02 4 6 -0.01 -0.11 0.14 0.01 -0.05 -0.22 0.01 -0.01 -0.05 5 1 0.07 -0.09 -0.24 -0.07 -0.07 -0.04 0.06 -0.05 -0.09 6 1 0.07 -0.04 -0.08 -0.04 -0.09 -0.21 0.05 0.01 0.04 7 1 -0.07 -0.09 0.24 -0.07 0.07 -0.04 0.06 0.05 -0.09 8 1 -0.07 -0.04 0.08 -0.04 0.09 -0.21 0.05 -0.01 0.04 9 6 0.16 0.06 0.14 -0.14 0.01 0.07 0.04 0.00 0.12 10 1 0.31 -0.02 0.33 0.03 -0.19 0.13 -0.30 -0.02 -0.60 11 6 -0.16 0.06 -0.14 -0.14 -0.01 0.07 0.04 0.00 0.12 12 1 -0.31 -0.02 -0.33 0.03 0.19 0.13 -0.30 0.02 -0.60 13 1 -0.02 0.03 -0.05 0.10 -0.29 -0.04 0.03 -0.03 0.03 14 1 0.02 0.03 0.05 0.10 0.29 -0.04 0.03 0.03 0.03 15 6 0.05 0.05 0.12 0.10 -0.05 0.21 -0.02 -0.01 -0.06 16 1 0.20 -0.07 0.17 0.10 0.19 0.12 -0.05 -0.06 -0.04 17 6 -0.05 0.05 -0.12 0.10 0.05 0.21 -0.02 0.01 -0.06 18 1 -0.20 -0.07 -0.17 0.10 -0.19 0.12 -0.05 0.06 -0.04 19 8 -0.04 0.02 0.02 -0.02 0.00 -0.03 -0.01 -0.01 0.01 20 8 0.04 0.02 -0.02 -0.02 0.00 -0.03 -0.01 0.01 0.01 21 6 0.00 -0.05 0.00 0.00 0.00 -0.01 -0.02 0.00 0.02 22 1 0.00 -0.11 0.00 0.00 0.00 0.01 -0.02 0.00 0.01 23 1 0.00 -0.04 0.00 0.03 0.00 -0.01 -0.04 0.00 0.02 13 14 15 A A A Frequencies -- 743.9983 793.4581 797.3710 Red. masses -- 9.8950 5.1447 3.9113 Frc consts -- 3.2271 1.9084 1.4652 IR Inten -- 0.2186 5.1104 0.0242 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.03 -0.06 -0.02 0.02 0.03 0.08 0.16 2 6 0.04 0.04 0.01 -0.08 0.11 -0.01 0.08 0.20 -0.02 3 6 0.04 -0.04 0.01 0.08 0.11 0.01 0.08 -0.20 -0.02 4 6 0.00 -0.01 0.03 0.06 -0.02 -0.02 0.03 -0.08 0.16 5 1 -0.02 0.00 0.06 0.09 -0.05 -0.19 -0.08 0.13 0.28 6 1 -0.01 0.02 0.01 0.07 -0.07 0.31 -0.07 -0.02 0.06 7 1 -0.02 0.00 0.06 -0.09 -0.05 0.19 -0.08 -0.13 0.28 8 1 -0.01 -0.02 0.01 -0.07 -0.07 -0.31 -0.07 0.02 0.06 9 6 0.03 0.00 0.00 -0.11 -0.10 0.05 -0.03 0.01 -0.03 10 1 0.02 -0.01 -0.04 -0.15 -0.03 0.06 0.16 -0.15 0.10 11 6 0.03 0.00 0.00 0.11 -0.10 -0.05 -0.03 -0.01 -0.03 12 1 0.02 0.01 -0.04 0.15 -0.03 -0.06 0.16 0.15 0.10 13 1 0.16 -0.04 0.07 -0.22 0.11 -0.06 0.20 -0.20 -0.04 14 1 0.16 0.04 0.07 0.22 0.11 0.06 0.20 0.20 -0.04 15 6 -0.12 -0.17 0.00 -0.02 0.20 0.14 -0.03 -0.11 -0.18 16 1 -0.03 -0.05 -0.05 0.00 0.16 0.18 -0.17 -0.25 -0.13 17 6 -0.12 0.17 0.00 0.02 0.20 -0.14 -0.03 0.11 -0.18 18 1 -0.03 0.05 -0.05 0.00 0.16 -0.18 -0.17 0.25 -0.13 19 8 -0.05 0.48 0.04 0.18 -0.15 -0.05 -0.02 -0.06 0.03 20 8 -0.05 -0.48 0.04 -0.18 -0.15 0.05 -0.02 0.06 0.03 21 6 0.18 0.00 -0.16 0.00 -0.04 0.00 -0.05 0.00 0.04 22 1 0.16 0.00 0.02 0.00 0.27 0.00 -0.04 0.00 0.00 23 1 0.44 0.00 -0.23 0.00 0.03 0.00 -0.12 0.00 0.05 16 17 18 A A A Frequencies -- 832.7651 835.2449 870.3146 Red. masses -- 1.5259 2.6286 2.1869 Frc consts -- 0.6235 1.0804 0.9760 IR Inten -- 7.4247 4.5310 7.1578 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.05 -0.04 -0.02 -0.01 0.18 0.03 0.13 0.08 2 6 0.02 -0.05 0.02 0.00 0.11 -0.03 -0.04 0.02 -0.10 3 6 0.02 0.05 0.02 0.00 0.11 0.03 -0.04 -0.02 -0.10 4 6 0.10 0.05 -0.04 0.02 -0.01 -0.18 0.03 -0.13 0.08 5 1 -0.23 0.28 0.22 0.01 -0.16 0.23 -0.10 0.31 0.15 6 1 -0.19 -0.34 -0.34 -0.01 -0.16 0.32 -0.11 -0.03 -0.05 7 1 -0.23 -0.28 0.22 -0.01 -0.16 -0.23 -0.10 -0.31 0.15 8 1 -0.19 0.34 -0.34 0.01 -0.16 -0.32 -0.11 0.03 -0.05 9 6 -0.06 -0.01 0.04 0.06 -0.03 -0.04 0.03 0.00 0.03 10 1 -0.07 -0.01 0.02 0.14 -0.20 -0.13 -0.07 -0.01 -0.19 11 6 -0.06 0.01 0.04 -0.06 -0.03 0.04 0.03 0.00 0.03 12 1 -0.07 0.01 0.02 -0.14 -0.20 0.13 -0.07 0.01 -0.19 13 1 0.00 0.05 0.07 0.03 0.11 0.13 -0.19 -0.02 -0.38 14 1 0.00 -0.05 0.07 -0.03 0.11 -0.13 -0.19 0.02 -0.38 15 6 -0.02 0.00 -0.03 0.06 -0.06 0.09 -0.02 0.10 0.06 16 1 0.01 -0.08 0.00 0.15 -0.24 0.17 -0.01 0.28 -0.02 17 6 -0.02 0.00 -0.03 -0.06 -0.06 -0.09 -0.02 -0.10 0.06 18 1 0.01 0.08 0.00 -0.15 -0.24 -0.17 -0.01 -0.28 -0.02 19 8 0.01 0.00 0.00 -0.03 0.04 0.03 0.02 0.02 -0.01 20 8 0.01 0.00 0.00 0.03 0.04 -0.03 0.02 -0.02 -0.01 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.00 -0.02 22 1 0.00 0.00 0.01 0.00 -0.10 0.00 0.02 0.00 0.00 23 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.07 0.00 -0.03 19 20 21 A A A Frequencies -- 952.4141 962.5298 964.1262 Red. masses -- 2.2595 2.4479 1.3995 Frc consts -- 1.2076 1.3362 0.7665 IR Inten -- 14.9667 0.2373 0.0043 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 -0.02 -0.01 0.08 0.01 0.04 -0.01 0.02 2 6 -0.08 0.04 -0.02 0.13 -0.11 -0.05 0.03 0.01 -0.01 3 6 0.08 0.04 0.02 0.13 0.11 -0.05 -0.03 0.01 0.01 4 6 0.05 -0.01 0.02 -0.01 -0.08 0.01 -0.04 -0.01 -0.02 5 1 0.04 0.00 -0.17 0.09 -0.07 -0.04 -0.05 -0.02 0.15 6 1 0.03 -0.06 0.18 0.06 0.37 -0.10 -0.03 -0.01 -0.12 7 1 -0.04 0.00 0.17 0.09 0.07 -0.04 0.05 -0.02 -0.15 8 1 -0.03 -0.06 -0.18 0.06 -0.37 -0.10 0.03 -0.01 0.12 9 6 0.07 -0.02 -0.08 -0.14 -0.04 0.07 -0.09 0.00 -0.07 10 1 0.35 -0.22 0.19 -0.14 -0.05 0.10 0.20 0.08 0.62 11 6 -0.07 -0.02 0.08 -0.14 0.04 0.07 0.09 0.00 0.07 12 1 -0.35 -0.22 -0.19 -0.14 0.05 0.10 -0.20 0.08 -0.62 13 1 0.25 0.05 0.02 0.41 0.12 -0.24 -0.10 0.00 0.05 14 1 -0.25 0.05 -0.02 0.41 -0.12 -0.24 0.10 0.00 -0.05 15 6 0.01 0.00 -0.12 0.02 0.01 -0.01 0.02 -0.01 0.02 16 1 0.07 0.18 -0.19 0.02 -0.02 0.01 0.04 -0.05 0.03 17 6 -0.01 0.00 0.12 0.02 -0.01 -0.01 -0.02 -0.01 -0.02 18 1 -0.07 0.18 0.19 0.02 0.02 0.01 -0.04 -0.05 -0.03 19 8 -0.01 -0.07 0.00 -0.01 0.02 -0.01 0.01 0.00 0.00 20 8 0.01 -0.07 0.00 -0.01 -0.02 -0.01 -0.01 0.00 0.00 21 6 0.00 0.15 0.00 -0.04 0.00 0.03 0.00 0.00 0.00 22 1 0.00 0.26 0.00 -0.04 0.00 0.03 0.00 0.00 0.00 23 1 0.00 0.08 0.00 -0.02 0.00 0.02 0.00 0.02 0.00 22 23 24 A A A Frequencies -- 987.5867 999.4876 1025.1713 Red. masses -- 2.7316 4.8964 4.5446 Frc consts -- 1.5697 2.8819 2.8141 IR Inten -- 37.0455 16.5875 10.8187 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.04 -0.02 0.00 -0.01 0.00 0.00 -0.07 -0.12 2 6 0.05 0.08 -0.05 -0.03 0.01 0.01 -0.04 0.25 -0.01 3 6 -0.05 0.08 0.05 -0.03 -0.01 0.01 0.04 0.25 0.01 4 6 -0.07 -0.04 0.02 0.00 0.01 0.00 0.00 -0.07 0.12 5 1 -0.08 -0.07 0.23 0.00 0.06 -0.03 -0.01 -0.10 -0.08 6 1 -0.04 -0.06 -0.21 -0.01 -0.07 0.01 0.02 -0.13 -0.04 7 1 0.08 -0.07 -0.23 0.00 -0.06 -0.03 0.01 -0.10 0.08 8 1 0.04 -0.06 0.21 -0.01 0.07 0.01 -0.02 -0.13 0.04 9 6 -0.06 -0.02 0.11 -0.02 0.01 -0.02 -0.09 -0.09 0.05 10 1 -0.29 0.11 -0.16 0.04 -0.04 0.02 -0.07 -0.13 0.05 11 6 0.06 -0.02 -0.11 -0.02 -0.01 -0.02 0.09 -0.09 -0.05 12 1 0.29 0.11 0.16 0.04 0.04 0.02 0.07 -0.13 -0.05 13 1 -0.20 0.08 0.12 -0.29 -0.01 -0.03 0.11 0.25 0.13 14 1 0.20 0.08 -0.12 -0.29 0.01 -0.03 -0.11 0.25 -0.13 15 6 0.09 -0.05 -0.05 0.25 0.09 -0.12 -0.14 -0.08 -0.11 16 1 0.27 -0.01 -0.06 0.34 0.06 -0.10 -0.30 -0.20 -0.07 17 6 -0.09 -0.05 0.05 0.25 -0.09 -0.12 0.14 -0.08 0.11 18 1 -0.27 -0.01 0.06 0.33 -0.06 -0.10 0.30 -0.20 0.07 19 8 -0.03 -0.08 0.02 -0.05 0.15 0.01 -0.01 0.09 -0.01 20 8 0.03 -0.08 -0.02 -0.05 -0.15 0.01 0.01 0.09 0.01 21 6 0.00 0.21 0.00 -0.25 0.00 0.21 0.00 -0.14 0.00 22 1 0.00 0.30 0.00 -0.26 0.00 0.25 0.00 -0.31 0.00 23 1 0.00 0.13 0.00 -0.21 0.00 0.20 0.00 -0.13 0.00 25 26 27 A A A Frequencies -- 1029.8082 1052.1504 1066.6638 Red. masses -- 2.4747 2.1470 3.1897 Frc consts -- 1.5463 1.4003 2.1382 IR Inten -- 8.0638 1.0823 11.8208 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.18 -0.06 -0.02 -0.02 0.07 0.12 0.00 0.01 2 6 -0.08 -0.05 0.07 0.01 -0.05 -0.16 -0.10 0.00 -0.02 3 6 -0.08 0.05 0.07 -0.01 -0.05 0.16 0.10 0.00 0.02 4 6 0.01 -0.18 -0.06 0.02 -0.02 -0.07 -0.12 0.00 -0.01 5 1 -0.01 0.36 -0.14 0.01 -0.12 0.09 -0.12 0.06 0.33 6 1 -0.03 0.15 -0.10 -0.02 -0.11 0.14 -0.07 -0.08 -0.30 7 1 -0.01 -0.36 -0.14 -0.01 -0.12 -0.09 0.12 0.06 -0.33 8 1 -0.03 -0.15 -0.10 0.02 -0.11 -0.14 0.07 -0.08 0.30 9 6 0.04 0.01 -0.03 0.00 0.04 0.03 0.04 -0.02 0.02 10 1 -0.06 0.20 0.06 -0.10 0.18 0.05 0.09 -0.17 -0.10 11 6 0.04 -0.01 -0.03 0.00 0.04 -0.03 -0.04 -0.02 -0.02 12 1 -0.06 -0.20 0.06 0.10 0.18 -0.05 -0.09 -0.17 0.10 13 1 -0.04 0.04 0.00 -0.02 -0.06 0.54 0.35 0.01 0.01 14 1 -0.04 -0.04 0.00 0.02 -0.06 -0.54 -0.35 0.01 -0.01 15 6 0.05 -0.10 0.01 -0.07 0.05 -0.07 0.16 0.05 -0.07 16 1 0.12 -0.41 0.13 -0.09 0.17 -0.12 -0.02 0.05 -0.06 17 6 0.05 0.10 0.01 0.07 0.05 0.07 -0.16 0.05 0.07 18 1 0.12 0.41 0.13 0.09 0.17 0.12 0.02 0.05 0.06 19 8 -0.02 -0.02 0.01 0.00 0.01 -0.02 0.11 0.05 -0.07 20 8 -0.02 0.02 0.01 0.00 0.01 0.02 -0.11 0.05 0.07 21 6 0.01 0.00 0.00 0.00 -0.05 0.00 0.00 -0.16 0.00 22 1 0.02 0.00 -0.04 0.00 0.01 0.00 0.00 0.06 0.00 23 1 -0.04 0.00 0.01 0.00 -0.07 0.00 0.00 0.10 0.00 28 29 30 A A A Frequencies -- 1092.5908 1117.4983 1138.1612 Red. masses -- 2.8445 2.7899 2.1718 Frc consts -- 2.0006 2.0527 1.6576 IR Inten -- 24.3542 12.5994 130.3158 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.10 -0.07 -0.12 0.00 -0.02 0.00 -0.02 0.01 2 6 0.06 0.03 0.16 0.09 0.01 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 0.02 -0.10 -0.07 0.12 0.00 0.02 0.00 0.02 0.01 5 1 0.02 -0.11 0.08 0.10 -0.12 -0.27 0.02 -0.14 0.07 6 1 0.04 0.34 -0.21 0.07 0.09 0.27 0.01 0.06 -0.06 7 1 0.02 0.11 0.08 -0.10 -0.12 0.27 0.02 0.14 0.07 8 1 0.04 -0.34 -0.21 -0.07 0.09 -0.27 0.01 -0.06 -0.06 9 6 -0.01 0.01 -0.03 0.00 0.03 -0.01 -0.02 -0.01 0.01 10 1 0.18 -0.17 0.05 -0.03 0.08 0.01 0.13 -0.27 -0.08 11 6 -0.01 -0.01 -0.03 0.00 0.03 0.01 -0.02 0.01 0.01 12 1 0.18 0.17 0.05 0.03 0.08 -0.01 0.13 0.27 -0.08 13 1 -0.26 -0.04 0.24 -0.40 0.00 -0.04 -0.29 0.01 -0.15 14 1 -0.26 0.04 0.24 0.40 0.00 0.04 -0.29 -0.01 -0.15 15 6 -0.11 0.13 -0.06 0.15 -0.04 -0.12 0.08 0.04 -0.02 16 1 0.00 0.18 -0.08 0.13 -0.22 -0.04 0.02 -0.27 0.11 17 6 -0.11 -0.13 -0.06 -0.15 -0.04 0.12 0.08 -0.04 -0.02 18 1 0.00 -0.18 -0.08 -0.13 -0.22 0.04 0.02 0.27 0.11 19 8 0.04 0.02 0.00 0.07 0.04 -0.05 -0.09 -0.03 0.09 20 8 0.04 -0.02 0.00 -0.07 0.04 0.05 -0.09 0.03 0.09 21 6 -0.02 0.00 -0.01 0.00 -0.10 0.00 0.07 0.00 -0.19 22 1 -0.03 0.00 0.07 0.00 0.04 0.00 -0.04 0.00 0.24 23 1 0.10 0.00 -0.03 0.00 0.11 0.00 0.40 0.00 -0.21 31 32 33 A A A Frequencies -- 1155.0858 1169.3514 1191.2052 Red. masses -- 1.2972 1.0812 2.0009 Frc consts -- 1.0198 0.8711 1.6728 IR Inten -- 26.5015 8.3627 110.9704 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.01 -0.02 0.01 0.01 0.00 0.00 0.00 2 6 0.01 0.02 0.03 -0.01 -0.02 -0.02 -0.02 -0.01 -0.02 3 6 0.01 -0.02 0.03 -0.01 0.02 -0.02 -0.02 0.01 -0.02 4 6 0.00 -0.01 -0.01 -0.02 -0.01 0.01 0.00 0.00 0.00 5 1 0.00 0.05 -0.04 0.01 0.34 -0.25 -0.01 -0.04 0.04 6 1 -0.01 -0.11 0.08 -0.01 0.01 0.02 0.00 -0.04 0.04 7 1 0.00 -0.05 -0.04 0.01 -0.34 -0.25 -0.01 0.04 0.04 8 1 -0.01 0.11 0.08 -0.01 -0.01 0.02 0.00 0.04 0.04 9 6 0.00 0.02 -0.01 0.00 -0.02 0.00 0.01 -0.01 0.00 10 1 -0.22 0.43 0.14 0.16 -0.30 -0.08 0.05 -0.10 -0.04 11 6 0.00 -0.02 -0.01 0.00 0.02 0.00 0.01 0.01 0.00 12 1 -0.22 -0.43 0.14 0.16 0.30 -0.08 0.05 0.10 -0.04 13 1 0.24 -0.02 0.02 0.15 0.02 0.32 0.00 0.01 -0.09 14 1 0.24 0.02 0.02 0.15 -0.02 0.32 0.00 -0.01 -0.09 15 6 0.02 0.04 -0.03 0.02 -0.01 0.00 -0.05 -0.05 0.03 16 1 -0.04 0.23 -0.11 -0.07 0.23 -0.10 0.07 -0.18 0.08 17 6 0.02 -0.04 -0.03 0.02 0.01 0.00 -0.05 0.05 0.03 18 1 -0.04 -0.23 -0.11 -0.07 -0.23 -0.10 0.07 0.18 0.08 19 8 -0.02 -0.01 0.04 -0.01 -0.01 0.01 0.11 0.00 -0.02 20 8 -0.02 0.01 0.04 -0.01 0.01 0.01 0.11 0.00 -0.02 21 6 -0.02 0.00 -0.09 -0.01 0.00 -0.03 -0.21 0.00 -0.04 22 1 -0.11 0.00 0.26 -0.04 0.00 0.09 -0.36 0.00 0.62 23 1 0.29 0.00 -0.12 0.09 0.00 -0.04 0.49 0.00 -0.13 34 35 36 A A A Frequencies -- 1208.3847 1219.2538 1268.6849 Red. masses -- 1.2854 1.0611 1.1823 Frc consts -- 1.1059 0.9294 1.1212 IR Inten -- 3.3834 0.0096 0.1984 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 0.04 0.00 0.00 0.00 0.07 0.00 0.01 2 6 -0.01 0.02 -0.07 0.00 0.00 0.00 -0.04 -0.01 -0.01 3 6 -0.01 -0.02 -0.07 0.00 0.00 0.00 0.04 -0.01 0.01 4 6 0.03 0.03 0.04 0.00 0.00 0.00 -0.07 0.00 -0.01 5 1 0.01 -0.02 0.05 0.01 0.01 -0.01 -0.04 0.39 -0.10 6 1 0.02 0.40 -0.34 0.00 0.00 -0.01 -0.04 -0.40 0.13 7 1 0.01 0.02 0.05 -0.01 0.01 0.01 0.04 0.39 0.10 8 1 0.02 -0.40 -0.34 0.00 0.00 0.01 0.04 -0.40 -0.13 9 6 0.00 0.04 0.02 0.00 0.00 0.00 0.02 0.01 -0.01 10 1 -0.13 0.21 0.02 0.00 0.00 0.00 0.02 0.02 -0.01 11 6 0.00 -0.04 0.02 0.00 0.00 0.00 -0.02 0.01 0.01 12 1 -0.13 -0.21 0.02 0.00 0.00 0.00 -0.02 0.02 0.01 13 1 -0.20 -0.03 0.31 0.00 0.00 -0.04 -0.34 -0.01 -0.06 14 1 -0.20 0.03 0.31 0.00 0.00 0.04 0.34 -0.01 0.06 15 6 0.02 -0.03 0.01 0.00 0.00 0.00 -0.01 0.00 -0.03 16 1 -0.06 0.05 -0.02 0.02 -0.07 0.03 -0.05 -0.15 0.03 17 6 0.02 0.03 0.01 0.00 0.00 0.00 0.01 0.00 0.03 18 1 -0.06 -0.05 -0.02 -0.02 -0.07 -0.03 0.05 -0.15 -0.03 19 8 0.00 -0.01 0.00 -0.02 0.02 -0.02 0.00 0.00 0.00 20 8 0.00 0.01 0.00 0.02 0.02 0.02 0.00 0.00 0.00 21 6 -0.02 0.00 -0.01 0.00 -0.03 0.00 0.00 0.01 0.00 22 1 -0.03 0.00 0.05 0.00 0.71 0.00 0.00 -0.03 0.00 23 1 0.06 0.00 -0.02 0.00 -0.69 0.00 0.00 0.01 0.00 37 38 39 A A A Frequencies -- 1289.1731 1303.4487 1326.1208 Red. masses -- 1.4869 1.6397 1.2620 Frc consts -- 1.4560 1.6413 1.3076 IR Inten -- 3.0140 0.5971 0.2786 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 0.01 0.01 0.02 -0.09 0.01 0.01 0.01 2 6 0.11 0.02 -0.02 0.02 0.00 0.11 0.08 0.01 -0.01 3 6 0.11 -0.02 -0.02 -0.02 0.00 -0.11 -0.08 0.01 0.01 4 6 -0.04 0.02 0.01 -0.01 0.02 0.09 -0.01 0.01 -0.01 5 1 0.03 0.30 -0.31 -0.03 -0.10 0.05 0.00 0.21 -0.11 6 1 0.00 -0.10 0.15 0.02 -0.27 0.17 -0.01 -0.23 0.15 7 1 0.03 -0.30 -0.31 0.03 -0.10 -0.05 0.00 0.21 0.11 8 1 0.00 0.10 0.15 -0.02 -0.27 -0.17 0.01 -0.23 -0.15 9 6 -0.03 0.03 0.00 0.01 0.02 -0.01 -0.02 -0.03 0.00 10 1 -0.08 0.14 0.07 0.04 -0.04 -0.02 -0.11 0.13 0.05 11 6 -0.03 -0.03 0.00 -0.01 0.02 0.01 0.02 -0.03 0.00 12 1 -0.08 -0.14 0.07 -0.04 -0.04 0.02 0.11 0.13 -0.05 13 1 -0.27 -0.03 0.08 -0.04 -0.02 0.53 0.33 0.02 -0.14 14 1 -0.27 0.03 0.08 0.04 -0.02 -0.53 -0.33 0.02 0.14 15 6 -0.02 0.06 0.02 0.05 -0.02 0.06 -0.01 -0.03 0.02 16 1 -0.19 -0.29 0.16 -0.11 0.23 -0.04 0.33 0.26 -0.09 17 6 -0.02 -0.06 0.02 -0.05 -0.02 -0.06 0.01 -0.03 -0.02 18 1 -0.19 0.29 0.16 0.11 0.23 0.04 -0.33 0.26 0.09 19 8 0.01 0.02 -0.02 0.00 0.00 0.00 0.02 0.02 -0.02 20 8 0.01 -0.02 -0.02 0.00 0.00 0.00 -0.02 0.02 0.02 21 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 22 1 0.00 0.00 0.00 0.00 0.06 0.00 0.00 -0.11 0.00 23 1 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 -0.10 0.00 40 41 42 A A A Frequencies -- 1338.2095 1348.1800 1372.8866 Red. masses -- 1.3027 1.3190 1.6614 Frc consts -- 1.3745 1.4125 1.8450 IR Inten -- 0.7120 0.0030 0.3683 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.03 0.00 0.07 -0.06 0.01 -0.05 0.02 2 6 -0.05 0.01 -0.01 -0.04 -0.01 -0.05 -0.09 0.05 0.01 3 6 0.05 0.01 0.01 0.04 -0.01 0.05 -0.09 -0.05 0.01 4 6 0.00 -0.02 -0.03 0.00 0.07 0.06 0.01 0.05 0.02 5 1 0.02 0.05 -0.05 -0.03 -0.37 0.29 0.00 0.08 -0.06 6 1 -0.01 0.15 -0.12 0.00 -0.18 0.17 0.01 0.19 -0.20 7 1 -0.02 0.05 0.05 0.03 -0.37 -0.29 0.00 -0.08 -0.06 8 1 0.01 0.15 0.12 0.00 -0.18 -0.17 0.01 -0.19 -0.20 9 6 -0.02 0.04 0.01 0.03 -0.02 -0.01 0.02 -0.01 -0.01 10 1 0.13 -0.22 -0.07 -0.07 0.15 0.04 0.03 -0.03 -0.03 11 6 0.02 0.04 -0.01 -0.03 -0.02 0.01 0.02 0.01 -0.01 12 1 -0.13 -0.22 0.07 0.07 0.15 -0.04 0.03 0.03 -0.03 13 1 -0.34 0.00 -0.04 -0.14 0.00 -0.35 0.47 -0.04 0.00 14 1 0.34 0.00 0.04 0.14 0.00 0.35 0.47 0.04 0.00 15 6 -0.01 -0.07 0.03 -0.01 -0.03 0.01 0.00 0.12 0.00 16 1 0.13 0.43 -0.17 -0.07 0.14 -0.06 -0.06 -0.34 0.19 17 6 0.01 -0.07 -0.03 0.01 -0.03 -0.01 0.00 -0.12 0.00 18 1 -0.13 0.43 0.17 0.07 0.14 0.06 -0.06 0.34 0.19 19 8 0.02 0.02 -0.02 0.00 0.01 0.00 0.01 0.02 -0.01 20 8 -0.02 0.02 0.02 0.00 0.01 0.00 0.01 -0.02 -0.01 21 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 22 1 0.00 -0.13 0.00 0.00 -0.05 0.00 0.02 0.00 -0.04 23 1 0.00 -0.18 0.00 0.00 -0.07 0.00 0.01 0.00 0.00 43 44 45 A A A Frequencies -- 1379.6296 1394.4720 1397.2951 Red. masses -- 1.2491 1.4869 1.3180 Frc consts -- 1.4008 1.7035 1.5162 IR Inten -- 8.2740 0.2832 1.3806 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.06 0.02 0.01 -0.01 -0.01 0.00 0.06 -0.01 2 6 0.02 0.03 0.02 -0.07 0.01 0.06 0.01 0.00 -0.08 3 6 0.02 -0.03 0.02 0.07 0.01 -0.06 0.01 0.00 -0.08 4 6 -0.01 0.06 0.02 -0.01 -0.01 0.01 0.00 -0.06 -0.01 5 1 0.02 0.20 -0.21 -0.02 -0.08 0.07 -0.03 -0.11 0.15 6 1 0.01 0.13 -0.10 0.01 0.10 -0.10 0.01 -0.14 0.19 7 1 0.02 -0.20 -0.21 0.02 -0.08 -0.07 -0.03 0.11 0.15 8 1 0.01 -0.13 -0.10 -0.01 0.10 0.10 0.01 0.14 0.19 9 6 0.00 0.01 0.00 0.07 -0.03 -0.04 -0.01 0.01 0.01 10 1 0.00 0.02 0.00 -0.10 0.26 0.05 -0.02 0.02 0.00 11 6 0.00 -0.01 0.00 -0.07 -0.03 0.04 -0.01 -0.01 0.01 12 1 0.00 -0.02 0.00 0.10 0.26 -0.05 -0.02 -0.02 0.00 13 1 -0.03 -0.03 -0.21 -0.12 0.00 0.19 0.08 -0.01 0.43 14 1 -0.03 0.03 -0.21 0.12 0.00 -0.19 0.08 0.01 0.43 15 6 -0.06 -0.02 -0.01 -0.06 0.02 -0.02 -0.03 0.05 0.00 16 1 0.57 0.06 -0.04 0.51 -0.13 0.05 0.42 -0.14 0.09 17 6 -0.06 0.02 -0.01 0.06 0.02 0.02 -0.03 -0.05 0.00 18 1 0.57 -0.06 -0.04 -0.51 -0.13 -0.05 0.42 0.14 0.09 19 8 -0.01 -0.02 0.02 0.02 0.01 -0.03 -0.01 0.00 0.01 20 8 -0.01 0.02 0.02 -0.02 0.01 0.03 -0.01 0.00 0.01 21 6 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 22 1 0.02 0.00 -0.03 0.00 -0.20 0.00 0.02 0.00 -0.04 23 1 0.00 0.00 0.00 0.00 -0.17 0.00 0.01 0.00 0.00 46 47 48 A A A Frequencies -- 1410.5422 1458.0902 1523.1323 Red. masses -- 1.4969 1.2766 1.0745 Frc consts -- 1.7547 1.5991 1.4687 IR Inten -- 0.5754 9.2594 1.1221 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.03 0.00 0.00 0.00 0.00 -0.04 -0.04 2 6 -0.02 0.05 0.00 0.02 0.00 -0.01 0.00 0.00 -0.01 3 6 0.02 0.05 0.00 -0.02 0.00 0.01 0.00 0.00 0.01 4 6 0.00 -0.04 -0.03 0.00 0.00 0.00 0.00 -0.04 0.04 5 1 0.01 0.16 -0.11 0.00 0.01 -0.01 -0.32 0.24 0.28 6 1 0.01 0.16 -0.11 0.00 0.01 0.00 0.29 0.27 0.32 7 1 -0.01 0.16 0.11 0.00 0.01 0.01 0.32 0.24 -0.28 8 1 -0.01 0.16 0.11 0.00 0.01 0.00 -0.29 0.27 -0.32 9 6 0.08 -0.06 -0.04 -0.01 0.00 0.01 0.00 0.00 0.00 10 1 -0.20 0.42 0.11 0.01 -0.02 0.00 0.01 -0.01 0.00 11 6 -0.08 -0.06 0.04 0.01 0.00 -0.01 0.00 0.00 0.00 12 1 0.20 0.42 -0.11 -0.01 -0.02 0.00 -0.01 -0.01 0.00 13 1 -0.05 0.05 0.01 0.05 0.00 0.00 0.00 -0.01 -0.01 14 1 0.05 0.05 -0.01 -0.05 0.00 0.00 0.00 -0.01 0.01 15 6 0.05 -0.04 0.03 0.05 0.02 -0.01 0.00 0.00 0.00 16 1 -0.35 0.20 -0.07 -0.18 -0.08 0.03 0.01 0.00 0.00 17 6 -0.05 -0.04 -0.03 -0.05 0.02 0.01 0.00 0.00 0.00 18 1 0.35 0.20 0.07 0.18 -0.08 -0.03 -0.01 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 8 0.00 0.00 -0.01 -0.03 -0.01 0.02 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.12 0.00 0.00 0.00 0.00 22 1 0.00 0.08 0.00 0.00 -0.62 0.00 0.00 0.00 0.00 23 1 0.00 0.01 0.00 0.00 -0.71 0.00 0.00 -0.01 0.00 49 50 51 A A A Frequencies -- 1540.9171 1590.5894 1688.6078 Red. masses -- 1.0979 1.0941 5.7209 Frc consts -- 1.5359 1.6309 9.6110 IR Inten -- 6.4808 4.9309 1.0688 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 0.05 0.00 -0.01 -0.01 0.00 0.01 -0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.06 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.06 0.00 4 6 0.00 -0.04 0.05 0.00 0.01 -0.01 0.00 -0.01 -0.01 5 1 0.32 -0.24 -0.27 -0.05 0.03 0.04 -0.04 0.00 0.05 6 1 -0.29 -0.26 -0.31 0.05 0.05 0.04 0.04 0.01 0.06 7 1 0.32 0.24 -0.27 -0.05 -0.03 0.04 -0.04 0.00 0.05 8 1 -0.29 0.26 -0.31 0.05 -0.05 0.04 0.04 -0.01 0.06 9 6 0.00 0.01 0.00 0.00 0.00 0.00 -0.05 0.46 0.02 10 1 0.01 0.00 0.00 0.00 0.00 0.00 0.37 -0.12 -0.19 11 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.05 -0.46 0.02 12 1 0.01 0.00 0.00 0.00 0.00 0.00 0.37 0.12 -0.19 13 1 0.01 0.00 0.03 0.00 0.00 0.00 0.25 0.07 -0.13 14 1 0.01 0.00 0.03 0.00 0.00 0.00 0.25 -0.07 -0.13 15 6 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 -0.01 0.00 16 1 0.03 0.00 0.00 0.01 0.00 0.01 -0.04 0.03 0.00 17 6 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.01 0.00 18 1 0.03 0.00 0.00 0.01 0.00 0.01 -0.04 -0.03 0.00 19 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 21 6 0.01 0.00 -0.01 0.07 0.00 -0.05 0.00 0.00 0.00 22 1 -0.02 0.00 0.11 -0.13 0.00 0.67 0.00 0.00 0.00 23 1 -0.11 0.00 0.02 -0.70 0.00 0.07 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2982.4079 3066.3931 3068.2725 Red. masses -- 1.0700 1.0607 1.0959 Frc consts -- 5.6073 5.8763 6.0788 IR Inten -- 101.8182 16.5038 90.0507 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.03 0.04 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.03 -0.04 0.00 0.00 0.00 5 1 0.00 0.00 0.00 -0.40 -0.17 -0.26 -0.02 -0.01 -0.01 6 1 -0.01 0.00 0.01 0.40 -0.16 -0.19 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.40 -0.17 0.26 -0.02 0.01 -0.01 8 1 -0.01 0.00 0.01 -0.40 -0.16 0.19 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.12 0.00 0.00 -0.02 0.00 14 1 0.00 0.00 0.00 0.00 0.12 0.00 0.00 0.02 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 16 1 0.00 -0.01 -0.01 0.00 -0.03 -0.07 0.00 0.04 0.10 17 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 18 1 0.00 0.01 -0.01 0.00 -0.03 0.07 0.00 -0.04 0.10 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.07 0.00 0.00 0.00 0.08 0.00 0.04 22 1 0.18 0.00 0.07 0.00 0.00 0.00 -0.94 0.00 -0.24 23 1 -0.14 0.00 -0.97 0.00 0.00 0.00 -0.01 0.00 -0.17 55 56 57 A A A Frequencies -- 3073.4993 3076.0747 3087.0993 Red. masses -- 1.0872 1.0625 1.0869 Frc consts -- 6.0512 5.9232 6.1028 IR Inten -- 1.7475 33.7117 75.0165 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 -0.03 -0.04 0.00 -0.01 -0.01 2 6 0.00 0.01 0.00 0.00 0.02 0.00 0.00 -0.02 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 0.00 -0.01 0.00 0.03 -0.04 0.00 0.01 -0.01 5 1 -0.06 -0.03 -0.04 0.38 0.16 0.24 0.09 0.04 0.06 6 1 0.06 -0.02 -0.03 -0.40 0.16 0.19 -0.07 0.03 0.04 7 1 0.06 -0.03 0.04 0.38 -0.16 0.24 0.09 -0.04 0.06 8 1 -0.06 -0.02 0.03 -0.40 -0.16 0.19 -0.07 -0.03 0.04 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 13 1 0.00 -0.12 0.00 0.00 0.21 0.00 0.00 -0.29 -0.01 14 1 0.00 -0.12 0.00 0.00 -0.21 0.00 0.00 0.29 -0.01 15 6 0.00 -0.02 -0.05 0.00 0.00 0.00 0.00 -0.02 -0.05 16 1 -0.01 0.26 0.64 0.00 -0.02 -0.04 -0.01 0.24 0.57 17 6 0.00 -0.02 0.05 0.00 0.00 0.00 0.00 0.02 -0.05 18 1 0.01 0.26 -0.64 0.00 0.02 -0.04 -0.01 -0.24 0.57 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 22 1 0.00 0.00 0.00 -0.05 0.00 -0.01 0.14 0.00 0.03 23 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 58 59 60 A A A Frequencies -- 3095.8776 3099.6174 3100.3909 Red. masses -- 1.0860 1.1067 1.0877 Frc consts -- 6.1325 6.2645 6.1601 IR Inten -- 81.2337 0.1985 5.4828 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 -0.07 0.00 0.00 0.00 0.01 0.01 2 6 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.05 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 0.00 0.01 0.07 0.00 0.00 0.00 -0.01 0.01 5 1 0.05 0.02 0.03 0.37 0.17 0.25 -0.09 -0.04 -0.06 6 1 -0.08 0.03 0.04 0.43 -0.18 -0.22 0.11 -0.04 -0.05 7 1 -0.05 0.02 -0.03 -0.37 0.17 -0.26 -0.09 0.04 -0.06 8 1 0.08 0.03 -0.04 -0.43 -0.18 0.22 0.11 0.04 -0.05 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.04 -0.03 0.02 0.00 0.00 0.00 0.03 0.03 -0.02 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.04 -0.03 -0.02 0.00 0.00 0.00 0.03 -0.03 -0.02 13 1 -0.02 0.68 0.01 0.00 0.03 0.00 -0.02 0.61 0.01 14 1 0.02 0.68 -0.01 0.00 0.03 0.00 -0.02 -0.61 0.01 15 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.02 16 1 0.00 0.05 0.13 0.00 0.00 0.01 0.00 0.12 0.29 17 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.01 -0.02 18 1 0.00 0.05 -0.13 0.00 0.00 -0.01 0.00 -0.12 0.29 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 0.01 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3119.0306 3183.2179 3205.5086 Red. masses -- 1.1058 1.0856 1.1017 Frc consts -- 6.3383 6.4814 6.6695 IR Inten -- 41.4635 8.3751 31.6058 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.38 0.17 0.26 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.42 -0.18 -0.21 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.38 -0.17 0.26 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.42 0.18 -0.21 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.04 0.03 -0.02 -0.05 -0.04 0.02 10 1 0.00 0.00 0.00 -0.52 -0.39 0.26 0.52 0.40 -0.26 11 6 0.00 0.00 0.00 -0.04 0.03 0.02 -0.05 0.04 0.02 12 1 0.00 0.00 0.00 0.52 -0.39 -0.26 0.52 -0.40 -0.26 13 1 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 14 1 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.01 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 897.210091528.168581667.69982 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): 2.01150 1.18098 1.08217 Zero-point vibrational energy 525834.3 (Joules/Mol) 125.67741 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 157.27 229.71 340.46 360.26 503.51 (Kelvin) 527.83 571.60 703.73 840.88 893.64 919.17 1031.64 1070.45 1141.61 1147.24 1198.16 1201.73 1252.19 1370.31 1384.86 1387.16 1420.92 1438.04 1474.99 1481.66 1513.81 1534.69 1571.99 1607.83 1637.56 1661.91 1682.43 1713.88 1738.59 1754.23 1825.35 1854.83 1875.37 1907.99 1925.38 1939.73 1975.28 1984.98 2006.33 2010.39 2029.45 2097.86 2191.44 2217.03 2288.50 2429.53 4291.01 4411.85 4414.55 4422.07 4425.78 4441.64 4454.27 4459.65 4460.77 4487.58 4579.93 4612.01 Zero-point correction= 0.200280 (Hartree/Particle) Thermal correction to Energy= 0.208324 Thermal correction to Enthalpy= 0.209269 Thermal correction to Gibbs Free Energy= 0.167559 Sum of electronic and zero-point Energies= -500.384600 Sum of electronic and thermal Energies= -500.376556 Sum of electronic and thermal Enthalpies= -500.375611 Sum of electronic and thermal Free Energies= -500.417321 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 130.726 33.758 87.786 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 17.603 Vibration 1 0.606 1.942 3.281 Vibration 2 0.622 1.892 2.554 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 0.848290D-77 -77.071456 -177.463585 Total V=0 0.112361D+16 15.050616 34.655324 Vib (Bot) 0.212582D-90 -90.672473 -208.781085 Vib (Bot) 1 0.187403D+01 0.272776 0.628091 Vib (Bot) 2 0.126639D+01 0.102567 0.236168 Vib (Bot) 3 0.829883D+00 -0.080983 -0.186470 Vib (Bot) 4 0.779320D+00 -0.108284 -0.249334 Vib (Bot) 5 0.527224D+00 -0.278005 -0.640129 Vib (Bot) 6 0.497320D+00 -0.303364 -0.698521 Vib (Bot) 7 0.449534D+00 -0.347238 -0.799544 Vib (Bot) 8 0.339253D+00 -0.469476 -1.081009 Vib (Bot) 9 0.259571D+00 -0.585745 -1.348727 Vib (V=0) 0.281578D+02 1.449599 3.337824 Vib (V=0) 1 0.243958D+01 0.387316 0.891828 Vib (V=0) 2 0.186152D+01 0.269868 0.621393 Vib (V=0) 3 0.146887D+01 0.166983 0.384492 Vib (V=0) 4 0.142593D+01 0.154097 0.354821 Vib (V=0) 5 0.122661D+01 0.088707 0.204256 Vib (V=0) 6 0.120521D+01 0.081064 0.186658 Vib (V=0) 7 0.117237D+01 0.069064 0.159027 Vib (V=0) 8 0.110423D+01 0.043059 0.099147 Vib (V=0) 9 0.106336D+01 0.026681 0.061436 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.541300D+06 5.733438 13.201729 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002549 -0.000059041 0.000021499 2 6 0.000071457 -0.000033175 -0.000026569 3 6 0.000073223 0.000033064 -0.000026656 4 6 0.000002311 0.000058982 0.000021798 5 1 -0.000010211 0.000010796 0.000020141 6 1 0.000042687 0.000008576 -0.000009688 7 1 -0.000010254 -0.000010646 0.000020225 8 1 0.000042696 -0.000008613 -0.000009958 9 6 -0.000069842 0.000046849 0.000038066 10 1 -0.000000651 0.000008388 -0.000004534 11 6 -0.000070462 -0.000047247 0.000038534 12 1 -0.000000583 -0.000008287 -0.000004552 13 1 -0.000000397 0.000013016 0.000003886 14 1 -0.000000253 -0.000012999 0.000003869 15 6 -0.000056451 -0.000089033 -0.000019179 16 1 -0.000019193 0.000013752 0.000027132 17 6 -0.000052528 0.000088822 -0.000019436 18 1 -0.000019485 -0.000013438 0.000027512 19 8 0.000071640 0.000087161 -0.000082446 20 8 0.000075513 -0.000090552 -0.000083716 21 6 -0.000224316 0.000003922 0.000205774 22 1 0.000093251 0.000000037 -0.000026643 23 1 0.000059299 -0.000000333 -0.000115064 ------------------------------------------------------------------- Cartesian Forces: Max 0.000224316 RMS 0.000057657 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000108753 RMS 0.000024685 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 0.00347 0.00384 0.01035 0.01352 Eigenvalues --- 0.01988 0.02284 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 0.09558 0.09872 0.10192 Eigenvalues --- 0.10742 0.11117 0.11252 0.11538 0.12616 Eigenvalues --- 0.17421 0.18023 0.19608 0.19862 0.22191 Eigenvalues --- 0.23013 0.23851 0.24771 0.25538 0.26824 Eigenvalues --- 0.27085 0.29636 0.30007 0.31823 0.32072 Eigenvalues --- 0.33358 0.33479 0.33692 0.33889 0.33935 Eigenvalues --- 0.34032 0.34179 0.34439 0.35086 0.35946 Eigenvalues --- 0.36041 0.39404 0.53351 Angle between quadratic step and forces= 71.71 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00051525 RMS(Int)= 0.00000040 Iteration 2 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93676 0.00003 0.00000 0.00011 0.00011 2.93687 R2 2.93779 -0.00003 0.00000 -0.00026 -0.00026 2.93752 R3 2.06835 0.00001 0.00000 0.00003 0.00003 2.06838 R4 2.06900 -0.00004 0.00000 -0.00008 -0.00008 2.06892 R5 2.86232 -0.00009 0.00000 -0.00032 -0.00032 2.86200 R6 2.06750 -0.00001 0.00000 -0.00003 -0.00003 2.06746 R7 2.93125 0.00005 0.00000 0.00021 0.00021 2.93146 R8 2.93675 0.00003 0.00000 0.00011 0.00011 2.93687 R9 2.86232 -0.00009 0.00000 -0.00032 -0.00032 2.86200 R10 2.06750 -0.00001 0.00000 -0.00003 -0.00003 2.06746 R11 2.93124 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 2.05391 0.00001 0.00000 0.00002 0.00002 2.05393 R15 2.53133 0.00001 0.00000 0.00006 0.00006 2.53139 R16 2.05391 0.00001 0.00000 0.00002 0.00002 2.05393 R17 2.06805 -0.00003 0.00000 -0.00010 -0.00010 2.06795 R18 2.93782 0.00007 0.00000 0.00040 0.00040 2.93822 R19 2.69873 -0.00005 0.00000 -0.00020 -0.00020 2.69854 R20 2.06806 -0.00003 0.00000 -0.00011 -0.00011 2.06795 R21 2.69872 -0.00005 0.00000 -0.00019 -0.00019 2.69854 R22 2.66898 0.00009 0.00000 0.00039 0.00039 2.66936 R23 2.66895 0.00009 0.00000 0.00041 0.00041 2.66936 R24 2.07299 -0.00008 0.00000 -0.00037 -0.00037 2.07262 R25 2.08389 -0.00011 0.00000 -0.00043 -0.00043 2.08345 A1 1.91090 0.00000 0.00000 0.00000 0.00000 1.91089 A2 1.90204 0.00001 0.00000 0.00004 0.00004 1.90208 A3 1.90258 -0.00001 0.00000 -0.00007 -0.00007 1.90250 A4 1.93619 0.00000 0.00000 0.00011 0.00011 1.93630 A5 1.94434 0.00002 0.00000 0.00022 0.00022 1.94456 A6 1.86676 -0.00001 0.00000 -0.00030 -0.00030 1.86646 A7 1.88609 -0.00002 0.00000 -0.00002 -0.00002 1.88607 A8 1.93285 0.00000 0.00000 -0.00012 -0.00012 1.93273 A9 1.89966 0.00004 0.00000 0.00029 0.00029 1.89995 A10 1.96767 0.00000 0.00000 0.00003 0.00003 1.96770 A11 1.85622 0.00000 0.00000 -0.00011 -0.00011 1.85611 A12 1.91867 -0.00002 0.00000 -0.00005 -0.00005 1.91862 A13 1.88608 -0.00002 0.00000 -0.00002 -0.00002 1.88607 A14 1.93285 0.00000 0.00000 -0.00012 -0.00012 1.93273 A15 1.89967 0.00004 0.00000 0.00028 0.00028 1.89995 A16 1.96767 0.00000 0.00000 0.00003 0.00003 1.96770 A17 1.85621 0.00000 0.00000 -0.00010 -0.00010 1.85611 A18 1.91867 -0.00002 0.00000 -0.00005 -0.00005 1.91862 A19 1.91090 0.00000 0.00000 0.00000 0.00000 1.91089 A20 1.93619 0.00000 0.00000 0.00011 0.00011 1.93630 A21 1.94434 0.00002 0.00000 0.00022 0.00022 1.94456 A22 1.90203 0.00001 0.00000 0.00004 0.00004 1.90208 A23 1.90258 -0.00001 0.00000 -0.00008 -0.00008 1.90250 A24 1.86676 -0.00001 0.00000 -0.00030 -0.00030 1.86646 A25 2.12402 -0.00001 0.00000 -0.00001 -0.00001 2.12401 A26 1.99683 0.00001 0.00000 0.00000 0.00000 1.99683 A27 2.16223 0.00000 0.00000 0.00001 0.00001 2.16225 A28 1.99683 0.00001 0.00000 0.00000 0.00000 1.99683 A29 2.12402 -0.00001 0.00000 -0.00001 -0.00001 2.12401 A30 2.16223 0.00000 0.00000 0.00001 0.00001 2.16225 A31 1.91032 0.00001 0.00000 -0.00002 -0.00002 1.91030 A32 1.91156 -0.00002 0.00000 -0.00014 -0.00014 1.91142 A33 1.98786 0.00001 0.00000 0.00039 0.00039 1.98825 A34 1.95307 0.00000 0.00000 -0.00004 -0.00004 1.95302 A35 1.86950 -0.00002 0.00000 -0.00018 -0.00018 1.86932 A36 1.83114 0.00002 0.00000 -0.00001 -0.00001 1.83113 A37 1.91155 -0.00002 0.00000 -0.00013 -0.00013 1.91142 A38 1.91032 0.00001 0.00000 -0.00003 -0.00003 1.91030 A39 1.98786 0.00001 0.00000 0.00040 0.00040 1.98825 A40 1.95306 0.00000 0.00000 -0.00004 -0.00004 1.95302 A41 1.83114 0.00002 0.00000 -0.00001 -0.00001 1.83113 A42 1.86951 -0.00002 0.00000 -0.00019 -0.00019 1.86932 A43 1.90429 -0.00002 0.00000 -0.00028 -0.00028 1.90401 A44 1.90429 -0.00002 0.00000 -0.00028 -0.00028 1.90401 A45 1.89053 0.00000 0.00000 -0.00025 -0.00025 1.89027 A46 1.90358 -0.00001 0.00000 -0.00016 -0.00016 1.90341 A47 1.92851 -0.00002 0.00000 -0.00014 -0.00014 1.92838 A48 1.90358 -0.00001 0.00000 -0.00016 -0.00016 1.90341 A49 1.92853 -0.00002 0.00000 -0.00015 -0.00015 1.92838 A50 1.90873 0.00006 0.00000 0.00085 0.00085 1.90958 D1 -0.95634 0.00000 0.00000 -0.00002 -0.00002 -0.95636 D2 -3.11948 0.00001 0.00000 0.00004 0.00004 -3.11944 D3 1.05258 0.00001 0.00000 -0.00001 -0.00001 1.05257 D4 1.16424 0.00000 0.00000 0.00014 0.00014 1.16438 D5 -0.99890 0.00001 0.00000 0.00019 0.00019 -0.99870 D6 -3.11003 0.00001 0.00000 0.00015 0.00015 -3.10988 D7 -3.08730 -0.00001 0.00000 -0.00024 -0.00024 -3.08754 D8 1.03275 0.00000 0.00000 -0.00018 -0.00018 1.03256 D9 -1.07839 -0.00001 0.00000 -0.00023 -0.00023 -1.07862 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 2.09986 0.00001 0.00000 0.00012 0.00012 2.09998 D12 -2.10576 0.00000 0.00000 -0.00004 -0.00004 -2.10580 D13 -2.09987 -0.00001 0.00000 -0.00011 -0.00011 -2.09998 D14 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D15 2.07756 -0.00001 0.00000 -0.00015 -0.00015 2.07740 D16 2.10575 0.00000 0.00000 0.00005 0.00005 2.10580 D17 -2.07757 0.00001 0.00000 0.00017 0.00017 -2.07740 D18 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D19 -2.11824 0.00001 0.00000 -0.00016 -0.00016 -2.11840 D20 1.00825 0.00001 0.00000 0.00002 0.00002 1.00827 D21 0.02378 0.00000 0.00000 -0.00031 -0.00031 0.02348 D22 -3.13292 0.00000 0.00000 -0.00013 -0.00013 -3.13305 D23 2.12767 -0.00002 0.00000 -0.00042 -0.00042 2.12724 D24 -1.02903 -0.00002 0.00000 -0.00025 -0.00025 -1.02928 D25 -1.05299 0.00001 0.00000 0.00010 0.00010 -1.05290 D26 3.08303 0.00001 0.00000 0.00025 0.00025 3.08327 D27 0.99110 0.00002 0.00000 0.00024 0.00024 0.99134 D28 0.97519 0.00000 0.00000 0.00016 0.00016 0.97534 D29 -1.17198 0.00001 0.00000 0.00031 0.00031 -1.17167 D30 3.01928 0.00002 0.00000 0.00030 0.00030 3.01958 D31 3.11038 0.00000 0.00000 0.00010 0.00010 3.11048 D32 0.96322 0.00000 0.00000 0.00025 0.00025 0.96346 D33 -1.12871 0.00001 0.00000 0.00024 0.00024 -1.12847 D34 0.95634 0.00000 0.00000 0.00001 0.00001 0.95636 D35 -1.16424 0.00000 0.00000 -0.00014 -0.00014 -1.16438 D36 3.08731 0.00001 0.00000 0.00023 0.00023 3.08754 D37 3.11948 -0.00001 0.00000 -0.00004 -0.00004 3.11944 D38 0.99890 -0.00001 0.00000 -0.00020 -0.00020 0.99870 D39 -1.03274 0.00000 0.00000 0.00018 0.00018 -1.03256 D40 -1.05257 -0.00001 0.00000 0.00000 0.00000 -1.05257 D41 3.11004 -0.00001 0.00000 -0.00016 -0.00016 3.10988 D42 1.07840 0.00001 0.00000 0.00022 0.00022 1.07862 D43 -1.00825 -0.00001 0.00000 -0.00002 -0.00002 -1.00827 D44 2.11824 -0.00001 0.00000 0.00016 0.00016 2.11840 D45 3.13292 0.00000 0.00000 0.00013 0.00013 3.13305 D46 -0.02378 0.00000 0.00000 0.00031 0.00031 -0.02348 D47 1.02903 0.00002 0.00000 0.00024 0.00024 1.02928 D48 -2.12766 0.00002 0.00000 0.00042 0.00042 -2.12724 D49 -3.08304 -0.00001 0.00000 -0.00023 -0.00023 -3.08327 D50 1.05297 -0.00001 0.00000 -0.00007 -0.00007 1.05290 D51 -0.99113 -0.00002 0.00000 -0.00022 -0.00022 -0.99134 D52 1.17197 -0.00001 0.00000 -0.00030 -0.00030 1.17167 D53 -0.97521 0.00000 0.00000 -0.00014 -0.00014 -0.97534 D54 -3.01930 -0.00002 0.00000 -0.00028 -0.00028 -3.01958 D55 -0.96322 0.00000 0.00000 -0.00024 -0.00024 -0.96346 D56 -3.11040 0.00000 0.00000 -0.00008 -0.00008 -3.11048 D57 1.12869 -0.00001 0.00000 -0.00023 -0.00023 1.12847 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 -3.12611 0.00000 0.00000 -0.00018 -0.00018 -3.12629 D60 3.12611 0.00000 0.00000 0.00018 0.00018 3.12629 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D63 2.12166 0.00000 0.00000 -0.00016 -0.00016 2.12149 D64 -2.14031 -0.00001 0.00000 -0.00041 -0.00041 -2.14072 D65 -2.12163 0.00000 0.00000 0.00014 0.00014 -2.12149 D66 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D67 2.02123 -0.00001 0.00000 -0.00026 -0.00026 2.02097 D68 2.14035 0.00001 0.00000 0.00037 0.00037 2.14072 D69 -2.02120 0.00001 0.00000 0.00022 0.00022 -2.02097 D70 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D71 1.89041 -0.00001 0.00000 -0.00123 -0.00123 1.88918 D72 -2.27797 0.00000 0.00000 -0.00114 -0.00114 -2.27911 D73 -0.19973 0.00000 0.00000 -0.00128 -0.00128 -0.20101 D74 -1.89045 0.00001 0.00000 0.00127 0.00127 -1.88918 D75 0.19969 0.00000 0.00000 0.00132 0.00132 0.20101 D76 2.27793 0.00000 0.00000 0.00118 0.00118 2.27911 D77 -0.33354 0.00000 0.00000 -0.00217 -0.00217 -0.33571 D78 -2.40331 0.00002 0.00000 -0.00174 -0.00174 -2.40504 D79 1.78122 -0.00004 0.00000 -0.00260 -0.00260 1.77862 D80 0.33355 0.00000 0.00000 0.00215 0.00215 0.33571 D81 2.40332 -0.00002 0.00000 0.00172 0.00172 2.40504 D82 -1.78120 0.00004 0.00000 0.00258 0.00258 -1.77862 Item Value Threshold Converged? 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O. ABELL IN "EXPLORATION OF THE UNIVERSE" Job cpu time: 0 days 0 hours 9 minutes 51.0 seconds. File lengths (MBytes): RWF= 101 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 06 12:07:04 2018.