Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11484. 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 15-Dec-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Exercise2\endo_irc_final_frame_B 3l_product.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine po p=full gfprint ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.3839 1.31579 0. H 2.46208 1.95467 0.86499 C 2.38389 -0.02558 -0.00003 H 2.46206 -0.6645 0.86493 C 2.26027 -0.65724 -1.37078 H 2.27724 -1.76331 -1.32514 C 2.26029 1.94751 -1.37073 H 2.27729 3.05357 -1.32504 C 0.94391 1.41842 -2.00603 H 0.82758 1.81059 -3.0301 H 0.08257 1.80099 -1.43024 C 0.94391 -0.12811 -2.00608 H 0.08255 -0.51072 -1.43034 H 0.82761 -0.52021 -3.03017 C 3.41188 1.42448 -2.27233 C 3.41188 -0.13419 -2.27235 H 3.38898 1.87892 -3.28053 H 3.38901 -0.5886 -3.28056 O 4.70662 -0.50695 -1.75298 O 4.70664 1.79721 -1.753 C 5.30961 0.64514 -1.1347 H 5.09125 0.64514 -0.05748 H 6.37251 0.64513 -1.41125 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0782 estimate D2E/DX2 ! ! R2 R(1,3) 1.3414 estimate D2E/DX2 ! ! R3 R(1,7) 1.5143 estimate D2E/DX2 ! ! R4 R(3,4) 1.0782 estimate D2E/DX2 ! ! R5 R(3,5) 1.5143 estimate D2E/DX2 ! ! R6 R(5,6) 1.1071 estimate D2E/DX2 ! ! R7 R(5,12) 1.5545 estimate D2E/DX2 ! ! R8 R(5,16) 1.5533 estimate D2E/DX2 ! ! R9 R(7,8) 1.1071 estimate D2E/DX2 ! ! R10 R(7,9) 1.5545 estimate D2E/DX2 ! ! R11 R(7,15) 1.5533 estimate D2E/DX2 ! ! R12 R(9,10) 1.1027 estimate D2E/DX2 ! ! R13 R(9,11) 1.1044 estimate D2E/DX2 ! ! R14 R(9,12) 1.5465 estimate D2E/DX2 ! ! R15 R(12,13) 1.1044 estimate D2E/DX2 ! ! R16 R(12,14) 1.1027 estimate D2E/DX2 ! ! R17 R(15,16) 1.5587 estimate D2E/DX2 ! ! R18 R(15,17) 1.1061 estimate D2E/DX2 ! ! R19 R(15,20) 1.444 estimate D2E/DX2 ! ! R20 R(16,18) 1.1061 estimate D2E/DX2 ! ! R21 R(16,19) 1.444 estimate D2E/DX2 ! ! R22 R(19,21) 1.4398 estimate D2E/DX2 ! ! R23 R(20,21) 1.4398 estimate D2E/DX2 ! ! R24 R(21,22) 1.0991 estimate D2E/DX2 ! ! R25 R(21,23) 1.0983 estimate D2E/DX2 ! ! A1 A(2,1,3) 126.3393 estimate D2E/DX2 ! ! A2 A(2,1,7) 119.0067 estimate D2E/DX2 ! ! A3 A(3,1,7) 114.6539 estimate D2E/DX2 ! ! A4 A(1,3,4) 126.3392 estimate D2E/DX2 ! ! A5 A(1,3,5) 114.6539 estimate D2E/DX2 ! ! A6 A(4,3,5) 119.0068 estimate D2E/DX2 ! ! A7 A(3,5,6) 112.2189 estimate D2E/DX2 ! ! A8 A(3,5,12) 107.2823 estimate D2E/DX2 ! ! A9 A(3,5,16) 108.93 estimate D2E/DX2 ! ! A10 A(6,5,12) 111.7091 estimate D2E/DX2 ! ! A11 A(6,5,16) 110.425 estimate D2E/DX2 ! ! A12 A(12,5,16) 106.0218 estimate D2E/DX2 ! ! A13 A(1,7,8) 112.2188 estimate D2E/DX2 ! ! A14 A(1,7,9) 107.2818 estimate D2E/DX2 ! ! A15 A(1,7,15) 108.9306 estimate D2E/DX2 ! ! A16 A(8,7,9) 111.7095 estimate D2E/DX2 ! ! A17 A(8,7,15) 110.4247 estimate D2E/DX2 ! ! A18 A(9,7,15) 106.0217 estimate D2E/DX2 ! ! A19 A(7,9,10) 110.3542 estimate D2E/DX2 ! ! A20 A(7,9,11) 109.2359 estimate D2E/DX2 ! ! A21 A(7,9,12) 109.8999 estimate D2E/DX2 ! ! A22 A(10,9,11) 106.1817 estimate D2E/DX2 ! ! A23 A(10,9,12) 110.8303 estimate D2E/DX2 ! ! A24 A(11,9,12) 110.268 estimate D2E/DX2 ! ! A25 A(5,12,9) 109.9001 estimate D2E/DX2 ! ! A26 A(5,12,13) 109.2362 estimate D2E/DX2 ! ! A27 A(5,12,14) 110.3538 estimate D2E/DX2 ! ! A28 A(9,12,13) 110.2681 estimate D2E/DX2 ! ! A29 A(9,12,14) 110.8301 estimate D2E/DX2 ! ! A30 A(13,12,14) 106.1817 estimate D2E/DX2 ! ! A31 A(7,15,16) 109.6783 estimate D2E/DX2 ! ! A32 A(7,15,17) 112.0478 estimate D2E/DX2 ! ! A33 A(7,15,20) 111.6606 estimate D2E/DX2 ! ! A34 A(16,15,17) 114.2568 estimate D2E/DX2 ! ! A35 A(16,15,20) 104.9595 estimate D2E/DX2 ! ! A36 A(17,15,20) 103.9061 estimate D2E/DX2 ! ! A37 A(5,16,15) 109.6782 estimate D2E/DX2 ! ! A38 A(5,16,18) 112.0484 estimate D2E/DX2 ! ! A39 A(5,16,19) 111.6596 estimate D2E/DX2 ! ! A40 A(15,16,18) 114.2568 estimate D2E/DX2 ! ! A41 A(15,16,19) 104.9597 estimate D2E/DX2 ! ! A42 A(18,16,19) 103.9062 estimate D2E/DX2 ! ! A43 A(16,19,21) 108.8691 estimate D2E/DX2 ! ! A44 A(15,20,21) 108.8691 estimate D2E/DX2 ! ! A45 A(19,21,20) 106.2868 estimate D2E/DX2 ! ! A46 A(19,21,22) 109.7338 estimate D2E/DX2 ! ! A47 A(19,21,23) 107.2873 estimate D2E/DX2 ! ! A48 A(20,21,22) 109.7345 estimate D2E/DX2 ! ! A49 A(20,21,23) 107.2871 estimate D2E/DX2 ! ! A50 A(22,21,23) 116.0434 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 0.0002 estimate D2E/DX2 ! ! D2 D(2,1,3,5) -179.989 estimate D2E/DX2 ! ! D3 D(7,1,3,4) 179.9889 estimate D2E/DX2 ! ! D4 D(7,1,3,5) -0.0002 estimate D2E/DX2 ! ! D5 D(2,1,7,8) 0.7064 estimate D2E/DX2 ! ! D6 D(2,1,7,9) -122.3556 estimate D2E/DX2 ! ! D7 D(2,1,7,15) 123.296 estimate D2E/DX2 ! ! D8 D(3,1,7,8) -179.2833 estimate D2E/DX2 ! ! D9 D(3,1,7,9) 57.6547 estimate D2E/DX2 ! ! D10 D(3,1,7,15) -56.6937 estimate D2E/DX2 ! ! D11 D(1,3,5,6) 179.284 estimate D2E/DX2 ! ! D12 D(1,3,5,12) -57.6541 estimate D2E/DX2 ! ! D13 D(1,3,5,16) 56.6943 estimate D2E/DX2 ! ! D14 D(4,3,5,6) -0.706 estimate D2E/DX2 ! ! D15 D(4,3,5,12) 122.3559 estimate D2E/DX2 ! ! D16 D(4,3,5,16) -123.2956 estimate D2E/DX2 ! ! D17 D(3,5,12,9) 54.7435 estimate D2E/DX2 ! ! D18 D(3,5,12,13) -66.3553 estimate D2E/DX2 ! ! D19 D(3,5,12,14) 177.2679 estimate D2E/DX2 ! ! D20 D(6,5,12,9) 178.1194 estimate D2E/DX2 ! ! D21 D(6,5,12,13) 57.0206 estimate D2E/DX2 ! ! D22 D(6,5,12,14) -59.3562 estimate D2E/DX2 ! ! D23 D(16,5,12,9) -61.5407 estimate D2E/DX2 ! ! D24 D(16,5,12,13) 177.3605 estimate D2E/DX2 ! ! D25 D(16,5,12,14) 60.9837 estimate D2E/DX2 ! ! D26 D(3,5,16,15) -53.7734 estimate D2E/DX2 ! ! D27 D(3,5,16,18) 178.2329 estimate D2E/DX2 ! ! D28 D(3,5,16,19) 62.1394 estimate D2E/DX2 ! ! D29 D(6,5,16,15) -177.4362 estimate D2E/DX2 ! ! D30 D(6,5,16,18) 54.5701 estimate D2E/DX2 ! ! D31 D(6,5,16,19) -61.5234 estimate D2E/DX2 ! ! D32 D(12,5,16,15) 61.3926 estimate D2E/DX2 ! ! D33 D(12,5,16,18) -66.6011 estimate D2E/DX2 ! ! D34 D(12,5,16,19) 177.3054 estimate D2E/DX2 ! ! D35 D(1,7,9,10) -177.27 estimate D2E/DX2 ! ! D36 D(1,7,9,11) 66.3531 estimate D2E/DX2 ! ! D37 D(1,7,9,12) -54.7452 estimate D2E/DX2 ! ! D38 D(8,7,9,10) 59.3543 estimate D2E/DX2 ! ! D39 D(8,7,9,11) -57.0225 estimate D2E/DX2 ! ! D40 D(8,7,9,12) -178.1208 estimate D2E/DX2 ! ! D41 D(15,7,9,10) -60.9854 estimate D2E/DX2 ! ! D42 D(15,7,9,11) -177.3622 estimate D2E/DX2 ! ! D43 D(15,7,9,12) 61.5395 estimate D2E/DX2 ! ! D44 D(1,7,15,16) 53.7717 estimate D2E/DX2 ! ! D45 D(1,7,15,17) -178.235 estimate D2E/DX2 ! ! D46 D(1,7,15,20) -62.1414 estimate D2E/DX2 ! ! D47 D(8,7,15,16) 177.4346 estimate D2E/DX2 ! ! D48 D(8,7,15,17) -54.5721 estimate D2E/DX2 ! ! D49 D(8,7,15,20) 61.5215 estimate D2E/DX2 ! ! D50 D(9,7,15,16) -61.394 estimate D2E/DX2 ! ! D51 D(9,7,15,17) 66.5993 estimate D2E/DX2 ! ! D52 D(9,7,15,20) -177.3071 estimate D2E/DX2 ! ! D53 D(7,9,12,5) 0.001 estimate D2E/DX2 ! ! D54 D(7,9,12,13) 120.4779 estimate D2E/DX2 ! ! D55 D(7,9,12,14) -122.2412 estimate D2E/DX2 ! ! D56 D(10,9,12,5) 122.2438 estimate D2E/DX2 ! ! D57 D(10,9,12,13) -117.2793 estimate D2E/DX2 ! ! D58 D(10,9,12,14) 0.0016 estimate D2E/DX2 ! ! D59 D(11,9,12,5) -120.4753 estimate D2E/DX2 ! ! D60 D(11,9,12,13) 0.0016 estimate D2E/DX2 ! ! D61 D(11,9,12,14) 117.2825 estimate D2E/DX2 ! ! D62 D(7,15,16,5) 0.0011 estimate D2E/DX2 ! ! D63 D(7,15,16,18) 126.7584 estimate D2E/DX2 ! ! D64 D(7,15,16,19) -120.0843 estimate D2E/DX2 ! ! D65 D(17,15,16,5) -126.7555 estimate D2E/DX2 ! ! D66 D(17,15,16,18) 0.0019 estimate D2E/DX2 ! ! D67 D(17,15,16,19) 113.1591 estimate D2E/DX2 ! ! D68 D(20,15,16,5) 120.0876 estimate D2E/DX2 ! ! D69 D(20,15,16,18) -113.155 estimate D2E/DX2 ! ! D70 D(20,15,16,19) 0.0022 estimate D2E/DX2 ! ! D71 D(7,15,20,21) 103.9008 estimate D2E/DX2 ! ! D72 D(16,15,20,21) -14.8597 estimate D2E/DX2 ! ! D73 D(17,15,20,21) -135.1401 estimate D2E/DX2 ! ! D74 D(5,16,19,21) -103.904 estimate D2E/DX2 ! ! D75 D(15,16,19,21) 14.856 estimate D2E/DX2 ! ! D76 D(18,16,19,21) 135.1366 estimate D2E/DX2 ! ! D77 D(16,19,21,20) -24.3934 estimate D2E/DX2 ! ! D78 D(16,19,21,22) 94.1962 estimate D2E/DX2 ! ! D79 D(16,19,21,23) -138.9228 estimate D2E/DX2 ! ! D80 D(15,20,21,19) 24.395 estimate D2E/DX2 ! ! D81 D(15,20,21,22) -94.1942 estimate D2E/DX2 ! ! D82 D(15,20,21,23) 138.9245 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.383901 1.315789 0.000000 2 1 0 2.462079 1.954665 0.864988 3 6 0 2.383894 -0.025584 -0.000029 4 1 0 2.462063 -0.664497 0.864933 5 6 0 2.260272 -0.657243 -1.370784 6 1 0 2.277244 -1.763307 -1.325144 7 6 0 2.260290 1.947507 -1.370727 8 1 0 2.277286 3.053569 -1.325039 9 6 0 0.943911 1.418417 -2.006032 10 1 0 0.827582 1.810586 -3.030099 11 1 0 0.082572 1.800994 -1.430240 12 6 0 0.943909 -0.128107 -2.006079 13 1 0 0.082554 -0.510720 -1.430335 14 1 0 0.827607 -0.520209 -3.030175 15 6 0 3.411879 1.424479 -2.272328 16 6 0 3.411879 -0.134193 -2.272349 17 1 0 3.388977 1.878918 -3.280527 18 1 0 3.389010 -0.588604 -3.280560 19 8 0 4.706619 -0.506946 -1.752979 20 8 0 4.706638 1.797212 -1.752998 21 6 0 5.309612 0.645135 -1.134695 22 1 0 5.091248 0.645138 -0.057482 23 1 0 6.372508 0.645126 -1.411245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078183 0.000000 3 C 1.341373 2.162349 0.000000 4 H 2.162348 2.619162 1.078183 0.000000 5 C 2.405658 3.444048 1.514346 2.244817 0.000000 6 H 3.353836 4.319046 2.187918 2.457230 1.107135 7 C 1.514345 2.244814 2.405656 3.444046 2.604750 8 H 2.187916 2.457225 3.353834 4.319043 3.711133 9 C 2.471491 3.291679 2.860549 3.858206 2.538643 10 H 3.442158 4.226588 3.869748 4.895798 3.300925 11 H 2.752658 3.309643 3.267717 4.124129 3.284637 12 C 2.860553 3.858213 2.471498 3.291689 1.554476 13 H 3.267750 4.124169 2.752689 3.309678 2.183454 14 H 3.869742 4.895794 3.442160 4.226598 2.196562 15 C 2.496403 3.320537 2.884923 3.886950 2.544120 16 C 2.884919 3.886944 2.496395 3.320529 1.553254 17 H 3.476945 4.248549 3.924154 4.951057 3.369452 18 H 3.924160 4.951059 3.476943 4.248541 2.219461 19 O 3.433703 4.236890 2.949508 3.452002 2.480580 20 O 2.949555 3.452056 3.433748 4.236944 3.486423 21 C 3.208909 3.717801 3.208918 3.717820 3.324214 22 H 2.789768 3.078692 2.789791 3.078735 3.381624 23 H 4.283735 4.710370 4.283740 4.710380 4.313732 6 7 8 9 10 6 H 0.000000 7 C 3.711133 0.000000 8 H 4.816876 1.107136 0.000000 9 C 3.516355 1.554478 2.217062 0.000000 10 H 4.216764 2.196569 2.560054 1.102743 0.000000 11 H 4.187108 2.183452 2.529186 1.104448 1.764846 12 C 2.217055 2.538642 3.516358 1.546524 2.195605 13 H 2.529171 3.284656 4.187134 2.189733 2.915951 14 H 2.560053 3.300904 4.216746 2.195602 2.330795 15 C 3.513763 1.553255 2.199680 2.482301 2.720641 16 C 2.199683 2.544122 3.513762 2.927864 3.321888 17 H 4.280803 2.219454 2.537636 2.795487 2.574515 18 H 2.537637 3.369470 4.280820 3.410435 3.518488 19 O 2.768275 3.486400 4.331519 4.234269 4.695628 20 O 4.331548 2.480592 2.768273 3.790201 4.083900 21 C 3.877128 3.324191 3.877085 4.518466 5.003941 22 H 3.914868 3.381583 3.914795 4.647065 5.326685 23 H 4.751752 4.313719 4.751723 5.515561 5.892808 11 12 13 14 15 11 H 0.000000 12 C 2.189731 0.000000 13 H 2.311714 1.104448 0.000000 14 H 2.915965 1.102743 1.764846 0.000000 15 C 3.454730 2.927847 3.941872 3.321838 0.000000 16 C 3.941875 2.482300 3.454731 2.720619 1.558672 17 H 3.789716 3.410385 4.479510 3.518395 1.106121 18 H 4.479553 2.795510 3.789730 2.574521 2.251568 19 O 5.178084 3.790193 4.635309 4.083888 2.382536 20 O 4.635318 4.234269 5.178109 4.695583 1.443965 21 C 5.361465 4.518471 5.361487 5.003922 2.345842 22 H 5.320461 4.647081 5.320503 5.326685 2.886727 23 H 6.395286 5.515560 6.395300 5.892781 3.180280 16 17 18 19 20 16 C 0.000000 17 H 2.251569 0.000000 18 H 1.106120 2.467522 0.000000 19 O 1.443967 3.124409 2.018976 0.000000 20 O 2.382531 2.018973 3.124373 2.304158 0.000000 21 C 2.345847 3.132994 3.132980 1.439849 1.439846 22 H 2.886741 3.848111 3.848112 2.085653 2.085659 23 H 3.180277 3.730672 3.730642 2.054078 2.054074 21 22 23 21 C 0.000000 22 H 1.099123 0.000000 23 H 1.098284 1.863948 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 -0.600295 0.670655 1.469718 2 1 0 -0.522117 1.309531 2.334706 3 6 0 -0.600302 -0.670718 1.469689 4 1 0 -0.522133 -1.309631 2.334651 5 6 0 -0.723924 -1.302377 0.098934 6 1 0 -0.706952 -2.408441 0.144574 7 6 0 -0.723906 1.302373 0.098991 8 1 0 -0.706910 2.408435 0.144679 9 6 0 -2.040285 0.773283 -0.536314 10 1 0 -2.156614 1.165452 -1.560381 11 1 0 -2.901624 1.155860 0.039478 12 6 0 -2.040287 -0.773241 -0.536361 13 1 0 -2.901642 -1.155854 0.039383 14 1 0 -2.156589 -1.165343 -1.560457 15 6 0 0.427683 0.779345 -0.802610 16 6 0 0.427683 -0.779327 -0.802631 17 1 0 0.404781 1.233784 -1.810809 18 1 0 0.404814 -1.233738 -1.810842 19 8 0 1.722423 -1.152080 -0.283261 20 8 0 1.722442 1.152078 -0.283280 21 6 0 2.325416 0.000001 0.335023 22 1 0 2.107052 0.000004 1.412236 23 1 0 3.388312 -0.000008 0.058473 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0270290 1.1691537 1.0616827 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -1.134393144998 1.267354223714 2.777364581709 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 -1.134393144998 1.267354223714 2.777364581709 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 -1.134393144998 1.267354223714 2.777364581709 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -1.134393144998 1.267354223714 2.777364581709 0.8000000000D+00 0.1000000000D+01 Atom H2 Shell 5 S 3 bf 16 - 16 -0.986658219438 2.474654906874 4.411955009941 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H2 Shell 6 S 1 bf 17 - 17 -0.986658219438 2.474654906874 4.411955009941 0.1612777588D+00 0.1000000000D+01 Atom C3 Shell 7 S 6 bf 18 - 18 -1.134406196595 -1.267473388334 2.777309779651 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 8 SP 3 bf 19 - 22 -1.134406196595 -1.267473388334 2.777309779651 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 9 SP 1 bf 23 - 26 -1.134406196595 -1.267473388334 2.777309779651 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 10 D 1 bf 27 - 32 -1.134406196595 -1.267473388334 2.777309779651 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 11 S 3 bf 33 - 33 -0.986688110451 -2.474843970789 4.411851075004 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 12 S 1 bf 34 - 34 -0.986688110451 -2.474843970789 4.411851075004 0.1612777588D+00 0.1000000000D+01 Atom C5 Shell 13 S 6 bf 35 - 35 -1.368017837486 -2.461135923971 0.186958234367 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 C5 Shell 14 SP 3 bf 36 - 39 -1.368017837486 -2.461135923971 0.186958234367 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 C5 Shell 15 SP 1 bf 40 - 43 -1.368017837486 -2.461135923971 0.186958234367 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 16 D 1 bf 44 - 49 -1.368017837486 -2.461135923971 0.186958234367 0.8000000000D+00 0.1000000000D+01 Atom H6 Shell 17 S 3 bf 50 - 50 -1.335945260033 -4.551293967182 0.273205335072 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 18 S 1 bf 51 - 51 -1.335945260033 -4.551293967182 0.273205335072 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 19 S 6 bf 52 - 52 -1.367984165125 2.461128220665 0.187065948757 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 C7 Shell 20 SP 3 bf 53 - 56 -1.367984165125 2.461128220665 0.187065948757 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 C7 Shell 21 SP 1 bf 57 - 60 -1.367984165125 2.461128220665 0.187065948757 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 22 D 1 bf 61 - 66 -1.367984165125 2.461128220665 0.187065948757 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 -1.335866525296 4.551282488893 0.273403756316 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 24 S 1 bf 68 - 68 -1.335866525296 4.551282488893 0.273403756316 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 25 S 6 bf 69 - 69 -3.855579892594 1.461292847819 -1.013486512096 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 -3.855579892594 1.461292847819 -1.013486512096 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 -3.855579892594 1.461292847819 -1.013486512096 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 28 D 1 bf 78 - 83 -3.855579892594 1.461292847819 -1.013486512096 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 29 S 3 bf 84 - 84 -4.075409895505 2.202384840322 -2.948692683822 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 -4.075409895505 2.202384840322 -2.948692683822 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 31 S 3 bf 86 - 86 -5.483274760504 2.184258489233 0.074602677410 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 32 S 1 bf 87 - 87 -5.483274760504 2.184258489233 0.074602677410 0.1612777588D+00 0.1000000000D+01 Atom C12 Shell 33 S 6 bf 88 - 88 -3.855583468569 -1.461213970116 -1.013575329224 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C12 Shell 34 SP 3 bf 89 - 92 -3.855583468569 -1.461213970116 -1.013575329224 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C12 Shell 35 SP 1 bf 93 - 96 -3.855583468569 -1.461213970116 -1.013575329224 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 36 D 1 bf 97 - 102 -3.855583468569 -1.461213970116 -1.013575329224 0.8000000000D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 -5.483308471420 -2.184247868327 0.074423153428 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 -5.483308471420 -2.184247868327 0.074423153428 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 -4.075362345687 -2.202179381574 -2.948836303008 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 -4.075362345687 -2.202179381574 -2.948836303008 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 0.808203731334 1.472748692350 -1.516713022379 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 0.808203731334 1.472748692350 -1.516713022379 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 0.808203731334 1.472748692350 -1.516713022379 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 0.808203731334 1.472748692350 -1.516713022379 0.8000000000D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 0.808203936409 -1.472714518647 -1.516752706628 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 C16 Shell 46 SP 3 bf 123 - 126 0.808203936409 -1.472714518647 -1.516752706628 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 C16 Shell 47 SP 1 bf 127 - 130 0.808203936409 -1.472714518647 -1.516752706628 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 0.808203936409 -1.472714518647 -1.516752706628 0.8000000000D+00 0.1000000000D+01 Atom H17 Shell 49 S 3 bf 137 - 137 0.764925163647 2.331513943439 -3.421933019828 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 50 S 1 bf 138 - 138 0.764925163647 2.331513943439 -3.421933019828 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 51 S 3 bf 139 - 139 0.764987849264 -2.331426863427 -3.421995380791 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 0.764987849264 -2.331426863427 -3.421995380791 0.1612777588D+00 0.1000000000D+01 Atom O19 Shell 53 S 6 bf 141 - 141 3.254907998745 -2.177115433509 -0.535285644991 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 3.254907998745 -2.177115433509 -0.535285644991 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 3.254907998745 -2.177115433509 -0.535285644991 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O19 Shell 56 D 1 bf 150 - 155 3.254907998745 -2.177115433509 -0.535285644991 0.8000000000D+00 0.1000000000D+01 Atom O20 Shell 57 S 6 bf 156 - 156 3.254943600382 2.177112153391 -0.535321549788 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 3.254943600382 2.177112153391 -0.535321549788 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 3.254943600382 2.177112153391 -0.535321549788 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O20 Shell 60 D 1 bf 165 - 170 3.254943600382 2.177112153391 -0.535321549788 0.8000000000D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 4.394399477212 0.000002218729 0.633101787354 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 4.394399477212 0.000002218729 0.633101787354 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 4.394399477212 0.000002218729 0.633101787354 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 4.394399477212 0.000002218729 0.633101787354 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 3.981751319930 0.000007859177 2.668739344138 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 3.981751319930 0.000007859177 2.668739344138 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 6.402981824953 -0.000014648960 0.110498025305 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 6.402981824953 -0.000014648960 0.110498025305 0.1612777588D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 673.4239005811 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.88D-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) = -500.580889164 A.U. after 12 cycles NFock= 12 Conv=0.56D-08 -V/T= 2.0096 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14338 -19.14338 -10.27061 -10.23983 -10.23965 Alpha occ. eigenvalues -- -10.19462 -10.19459 -10.18919 -10.18900 -10.18417 Alpha occ. eigenvalues -- -10.18334 -1.06230 -0.97505 -0.86205 -0.74932 Alpha occ. eigenvalues -- -0.74902 -0.74085 -0.63564 -0.60871 -0.59304 Alpha occ. eigenvalues -- -0.59200 -0.52572 -0.49655 -0.49608 -0.47691 Alpha occ. eigenvalues -- -0.46108 -0.43035 -0.42452 -0.41246 -0.39982 Alpha occ. eigenvalues -- -0.38817 -0.38002 -0.37524 -0.34914 -0.34169 Alpha occ. eigenvalues -- -0.31705 -0.30649 -0.30443 -0.26332 -0.25404 Alpha occ. eigenvalues -- -0.23230 Alpha virt. eigenvalues -- 0.01465 0.07641 0.09038 0.11845 0.12094 Alpha virt. eigenvalues -- 0.13802 0.13863 0.14090 0.15923 0.16034 Alpha virt. eigenvalues -- 0.16435 0.18111 0.18346 0.19330 0.20302 Alpha virt. eigenvalues -- 0.20977 0.22032 0.22514 0.23267 0.23916 Alpha virt. eigenvalues -- 0.25366 0.28710 0.30584 0.34320 0.40803 Alpha virt. eigenvalues -- 0.41239 0.48275 0.50696 0.52659 0.53343 Alpha virt. eigenvalues -- 0.53520 0.56057 0.56513 0.58068 0.59862 Alpha virt. eigenvalues -- 0.60458 0.61549 0.63635 0.64231 0.65560 Alpha virt. eigenvalues -- 0.68563 0.68665 0.70673 0.73099 0.74871 Alpha virt. eigenvalues -- 0.79251 0.80423 0.81911 0.82139 0.84075 Alpha virt. eigenvalues -- 0.84229 0.85030 0.85273 0.85969 0.86769 Alpha virt. eigenvalues -- 0.88534 0.89105 0.90076 0.91517 0.93340 Alpha virt. eigenvalues -- 0.94735 0.95284 0.97226 0.98341 1.01667 Alpha virt. eigenvalues -- 1.06258 1.10895 1.11577 1.14439 1.17301 Alpha virt. eigenvalues -- 1.19063 1.21362 1.26272 1.28298 1.30355 Alpha virt. eigenvalues -- 1.39412 1.39424 1.47814 1.48991 1.50926 Alpha virt. eigenvalues -- 1.58538 1.62198 1.64341 1.68479 1.70442 Alpha virt. eigenvalues -- 1.70814 1.71075 1.74901 1.75289 1.76034 Alpha virt. eigenvalues -- 1.80425 1.82723 1.83031 1.86330 1.86758 Alpha virt. eigenvalues -- 1.92185 1.95442 1.96256 1.96590 1.98467 Alpha virt. eigenvalues -- 2.02646 2.03322 2.05964 2.06125 2.10109 Alpha virt. eigenvalues -- 2.10352 2.13539 2.20953 2.22000 2.22769 Alpha virt. eigenvalues -- 2.24045 2.27075 2.29014 2.30067 2.36066 Alpha virt. eigenvalues -- 2.39367 2.40478 2.43591 2.43875 2.46804 Alpha virt. eigenvalues -- 2.47789 2.54228 2.59418 2.61452 2.65746 Alpha virt. eigenvalues -- 2.66308 2.69378 2.69575 2.70090 2.74811 Alpha virt. eigenvalues -- 2.77602 2.84217 2.86887 2.89217 2.92712 Alpha virt. eigenvalues -- 2.97418 3.13483 4.00084 4.17350 4.18051 Alpha virt. eigenvalues -- 4.26864 4.30015 4.42967 4.43200 4.56437 Alpha virt. eigenvalues -- 4.56631 4.71909 4.98237 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.14338 -19.14338 -10.27061 -10.23983 -10.23965 1 1 C 1S 0.00001 -0.00001 -0.00006 -0.00012 0.00021 2 2S 0.00000 -0.00006 -0.00013 -0.00027 0.00058 3 2PX 0.00004 0.00001 -0.00006 -0.00001 -0.00004 4 2PY 0.00001 0.00004 0.00004 0.00007 0.00006 5 2PZ -0.00002 0.00001 0.00002 0.00016 -0.00024 6 3S -0.00013 0.00026 0.00100 -0.00004 -0.00293 7 3PX -0.00003 0.00003 0.00004 -0.00002 -0.00005 8 3PY 0.00005 -0.00008 0.00010 -0.00044 0.00226 9 3PZ 0.00001 -0.00020 -0.00053 -0.00039 0.00102 10 4XX 0.00004 -0.00002 -0.00011 -0.00009 0.00016 11 4YY 0.00004 0.00000 -0.00005 -0.00009 0.00020 12 4ZZ 0.00003 -0.00001 -0.00002 -0.00008 0.00015 13 4XY 0.00002 0.00000 0.00001 -0.00007 0.00009 14 4XZ -0.00001 -0.00002 0.00001 -0.00008 0.00011 15 4YZ 0.00000 0.00000 -0.00003 -0.00003 -0.00008 16 2 H 1S 0.00000 0.00001 0.00001 0.00009 -0.00009 17 2S 0.00002 0.00008 0.00000 0.00027 -0.00062 18 3 C 1S -0.00001 -0.00001 -0.00006 -0.00012 -0.00021 19 2S -0.00002 -0.00006 -0.00013 -0.00027 -0.00058 20 2PX -0.00003 0.00003 -0.00006 -0.00001 0.00004 21 2PY 0.00000 -0.00004 -0.00004 -0.00007 0.00006 22 2PZ 0.00002 0.00000 0.00002 0.00016 0.00024 23 3S 0.00021 0.00020 0.00100 -0.00005 0.00293 24 3PX 0.00004 0.00002 0.00004 -0.00002 0.00005 25 3PY 0.00008 0.00005 -0.00010 0.00043 0.00226 26 3PZ -0.00007 -0.00018 -0.00053 -0.00039 -0.00102 27 4XX -0.00005 0.00000 -0.00011 -0.00009 -0.00016 28 4YY -0.00004 0.00001 -0.00005 -0.00009 -0.00020 29 4ZZ -0.00003 0.00000 -0.00002 -0.00008 -0.00015 30 4XY 0.00002 -0.00001 -0.00001 0.00006 0.00009 31 4XZ 0.00001 -0.00002 0.00001 -0.00008 -0.00011 32 4YZ 0.00000 0.00001 0.00003 0.00003 -0.00008 33 4 H 1S 0.00001 0.00000 0.00001 0.00009 0.00009 34 2S 0.00001 0.00009 0.00000 0.00027 0.00062 35 5 C 1S -0.00001 0.00001 0.00005 0.00134 0.00133 36 2S -0.00005 0.00008 0.00020 -0.00024 -0.00047 37 2PX -0.00004 0.00006 -0.00003 -0.00007 0.00021 38 2PY -0.00002 0.00001 0.00003 -0.00004 -0.00002 39 2PZ -0.00001 0.00001 0.00000 -0.00001 -0.00030 40 3S -0.00014 -0.00001 -0.00135 0.00342 0.00608 41 3PX 0.00016 -0.00036 -0.00021 0.00180 0.00276 42 3PY 0.00000 -0.00016 -0.00075 0.00048 0.00163 43 3PZ 0.00004 -0.00026 -0.00046 -0.00055 -0.00020 44 4XX -0.00002 -0.00001 0.00001 -0.00021 -0.00012 45 4YY -0.00003 0.00002 0.00002 -0.00012 -0.00021 46 4ZZ -0.00001 0.00002 0.00004 -0.00025 -0.00026 47 4XY 0.00001 -0.00003 -0.00003 0.00002 0.00008 48 4XZ -0.00002 0.00001 -0.00003 0.00006 0.00006 49 4YZ -0.00001 0.00000 -0.00003 0.00003 0.00002 50 6 H 1S -0.00001 0.00001 0.00001 -0.00017 -0.00015 51 2S 0.00002 -0.00006 -0.00021 0.00005 0.00002 52 7 C 1S 0.00001 0.00001 0.00005 0.00134 -0.00132 53 2S 0.00007 0.00006 0.00020 -0.00024 0.00047 54 2PX 0.00006 0.00004 -0.00003 -0.00007 -0.00021 55 2PY -0.00002 0.00000 -0.00003 0.00004 -0.00002 56 2PZ 0.00002 0.00001 0.00000 -0.00001 0.00030 57 3S 0.00013 -0.00006 -0.00135 0.00344 -0.00607 58 3PX -0.00028 -0.00029 -0.00021 0.00181 -0.00276 59 3PY 0.00005 0.00015 0.00075 -0.00049 0.00163 60 3PZ -0.00012 -0.00023 -0.00046 -0.00055 0.00019 61 4XX 0.00002 -0.00001 0.00001 -0.00021 0.00012 62 4YY 0.00003 0.00001 0.00002 -0.00012 0.00021 63 4ZZ 0.00002 0.00002 0.00004 -0.00025 0.00026 64 4XY 0.00002 0.00002 0.00003 -0.00002 0.00008 65 4XZ 0.00002 0.00000 -0.00003 0.00006 -0.00006 66 4YZ 0.00000 0.00001 0.00003 -0.00003 0.00002 67 8 H 1S 0.00001 0.00001 0.00001 -0.00017 0.00015 68 2S -0.00004 -0.00005 -0.00021 0.00005 -0.00002 69 9 C 1S 0.00003 0.00002 -0.00001 -0.00007 0.00007 70 2S 0.00012 0.00008 -0.00005 -0.00016 0.00019 71 2PX 0.00003 0.00002 0.00001 -0.00011 0.00014 72 2PY 0.00000 -0.00002 0.00002 0.00002 0.00004 73 2PZ -0.00002 -0.00001 0.00004 0.00008 -0.00002 74 3S -0.00073 -0.00036 0.00020 0.00045 -0.00042 75 3PX -0.00047 -0.00018 0.00024 0.00041 -0.00083 76 3PY 0.00007 -0.00009 -0.00011 0.00009 -0.00040 77 3PZ 0.00012 0.00000 -0.00002 -0.00040 0.00080 78 4XX 0.00001 0.00001 0.00003 0.00001 0.00000 79 4YY 0.00004 0.00003 -0.00002 -0.00005 0.00008 80 4ZZ 0.00004 0.00004 -0.00001 -0.00005 0.00008 81 4XY 0.00000 -0.00002 -0.00001 0.00002 0.00003 82 4XZ -0.00001 0.00000 0.00002 -0.00004 0.00005 83 4YZ 0.00000 0.00000 -0.00001 0.00002 -0.00005 84 10 H 1S 0.00006 0.00003 -0.00003 -0.00005 0.00010 85 2S 0.00004 0.00003 0.00000 -0.00036 0.00049 86 11 H 1S -0.00001 0.00001 0.00002 0.00000 -0.00003 87 2S -0.00014 -0.00003 0.00009 0.00041 -0.00059 88 12 C 1S -0.00002 0.00003 -0.00001 -0.00007 -0.00007 89 2S -0.00009 0.00011 -0.00005 -0.00016 -0.00019 90 2PX -0.00003 0.00003 0.00001 -0.00010 -0.00014 91 2PY 0.00001 0.00002 -0.00002 -0.00002 0.00004 92 2PZ 0.00002 -0.00001 0.00004 0.00008 0.00002 93 3S 0.00057 -0.00059 0.00020 0.00045 0.00042 94 3PX 0.00038 -0.00033 0.00024 0.00040 0.00083 95 3PY 0.00009 0.00006 0.00011 -0.00009 -0.00040 96 3PZ -0.00011 0.00004 -0.00002 -0.00039 -0.00080 97 4XX -0.00001 0.00002 0.00003 0.00001 0.00000 98 4YY -0.00002 0.00004 -0.00002 -0.00005 -0.00008 99 4ZZ -0.00003 0.00005 -0.00001 -0.00005 -0.00008 100 4XY 0.00000 0.00002 0.00001 -0.00002 0.00003 101 4XZ 0.00001 -0.00001 0.00002 -0.00004 -0.00005 102 4YZ 0.00000 0.00000 0.00001 -0.00002 -0.00005 103 13 H 1S 0.00001 0.00001 0.00002 0.00000 0.00003 104 2S 0.00012 -0.00008 0.00009 0.00041 0.00059 105 14 H 1S -0.00005 0.00005 -0.00003 -0.00005 -0.00010 106 2S -0.00003 0.00004 0.00000 -0.00036 -0.00049 107 15 C 1S 0.00001 -0.00001 -0.00021 0.70328 -0.70154 108 2S 0.00011 0.00012 -0.00042 0.03512 -0.03639 109 2PX 0.00027 0.00015 -0.00001 0.00037 -0.00025 110 2PY 0.00011 0.00008 0.00015 -0.00010 -0.00003 111 2PZ 0.00011 0.00004 -0.00003 0.00039 -0.00046 112 3S -0.00171 -0.00083 0.00127 -0.01068 0.02556 113 3PX -0.00143 -0.00047 0.00063 0.00022 0.00001 114 3PY -0.00033 -0.00033 -0.00049 -0.00072 -0.00485 115 3PZ -0.00040 0.00002 0.00088 -0.00160 0.00470 116 4XX 0.00022 0.00010 0.00008 -0.00614 0.00584 117 4YY 0.00010 -0.00001 -0.00008 -0.00640 0.00576 118 4ZZ 0.00005 0.00002 -0.00008 -0.00608 0.00568 119 4XY 0.00007 0.00006 -0.00004 0.00005 0.00001 120 4XZ 0.00007 0.00004 0.00013 0.00006 -0.00004 121 4YZ 0.00003 0.00004 -0.00001 -0.00012 -0.00001 122 16 C 1S -0.00001 0.00000 -0.00021 0.70119 0.70364 123 2S -0.00006 0.00015 -0.00042 0.03501 0.03649 124 2PX -0.00020 0.00024 -0.00001 0.00037 0.00025 125 2PY 0.00007 -0.00011 -0.00015 0.00010 -0.00003 126 2PZ -0.00009 0.00008 -0.00003 0.00039 0.00046 127 3S 0.00132 -0.00137 0.00127 -0.01060 -0.02559 128 3PX 0.00117 -0.00094 0.00063 0.00022 0.00000 129 3PY -0.00020 0.00042 0.00049 0.00073 -0.00485 130 3PZ 0.00038 -0.00012 0.00088 -0.00158 -0.00470 131 4XX -0.00017 0.00017 0.00008 -0.00612 -0.00586 132 4YY -0.00009 0.00003 -0.00008 -0.00638 -0.00578 133 4ZZ -0.00004 0.00003 -0.00008 -0.00606 -0.00570 134 4XY 0.00005 -0.00008 0.00004 -0.00005 0.00001 135 4XZ -0.00005 0.00006 0.00013 0.00006 0.00004 136 4YZ 0.00002 -0.00005 0.00001 0.00012 -0.00001 137 17 H 1S 0.00009 0.00007 0.00005 -0.00019 -0.00013 138 2S 0.00002 0.00010 0.00024 0.00150 -0.00097 139 18 H 1S -0.00006 0.00009 0.00005 -0.00020 0.00013 140 2S 0.00002 0.00010 0.00024 0.00150 0.00097 141 19 O 1S -0.56776 0.81433 -0.00010 -0.00007 -0.00018 142 2S -0.01467 0.02111 -0.00015 -0.00012 -0.00066 143 2PX 0.00020 -0.00028 -0.00009 0.00008 0.00006 144 2PY -0.00046 0.00063 -0.00002 0.00000 -0.00002 145 2PZ -0.00005 0.00010 -0.00005 0.00006 -0.00001 146 3S -0.00753 0.01076 0.00201 0.00121 0.00549 147 3PX 0.00032 -0.00025 0.00064 -0.00060 -0.00151 148 3PY -0.00014 0.00043 0.00003 -0.00034 0.00063 149 3PZ 0.00006 -0.00008 0.00033 -0.00035 -0.00001 150 4XX 0.00472 -0.00674 -0.00025 -0.00036 -0.00056 151 4YY 0.00469 -0.00682 -0.00052 -0.00004 -0.00048 152 4ZZ 0.00470 -0.00672 -0.00010 -0.00017 -0.00041 153 4XY 0.00001 0.00000 -0.00015 0.00008 0.00009 154 4XZ 0.00000 -0.00004 -0.00016 -0.00020 -0.00026 155 4YZ 0.00003 -0.00002 -0.00023 0.00000 0.00009 156 20 O 1S 0.81433 0.56776 -0.00010 -0.00007 0.00018 157 2S 0.02106 0.01474 -0.00015 -0.00012 0.00066 158 2PX -0.00028 -0.00019 -0.00009 0.00008 -0.00006 159 2PY -0.00065 -0.00043 0.00002 0.00000 -0.00002 160 2PZ 0.00009 0.00008 -0.00005 0.00006 0.00001 161 3S 0.01078 0.00749 0.00201 0.00123 -0.00548 162 3PX -0.00039 -0.00012 0.00064 -0.00060 0.00151 163 3PY -0.00028 -0.00036 -0.00003 0.00034 0.00063 164 3PZ -0.00009 -0.00005 0.00033 -0.00035 0.00001 165 4XX -0.00676 -0.00469 -0.00025 -0.00036 0.00055 166 4YY -0.00676 -0.00477 -0.00052 -0.00004 0.00048 167 4ZZ -0.00673 -0.00469 -0.00010 -0.00017 0.00041 168 4XY 0.00001 -0.00001 0.00015 -0.00008 0.00009 169 4XZ -0.00001 -0.00004 -0.00016 -0.00020 0.00026 170 4YZ 0.00003 0.00001 0.00023 0.00000 0.00009 171 21 C 1S 0.00001 0.00003 0.99307 0.00008 0.00000 172 2S 0.00006 0.00033 0.04861 -0.00070 0.00000 173 2PX -0.00003 -0.00017 -0.00070 0.00006 0.00000 174 2PY 0.00040 -0.00007 0.00000 0.00000 0.00018 175 2PZ -0.00004 -0.00021 -0.00055 -0.00008 0.00000 176 3S -0.00052 -0.00290 -0.01442 0.00287 0.00000 177 3PX 0.00010 0.00056 0.00115 -0.00176 0.00000 178 3PY -0.00109 0.00019 0.00000 0.00000 0.00002 179 3PZ 0.00014 0.00077 0.00023 -0.00023 0.00000 180 4XX 0.00002 0.00012 -0.00870 0.00004 0.00000 181 4YY 0.00007 0.00040 -0.00876 -0.00007 0.00000 182 4ZZ 0.00002 0.00013 -0.00873 -0.00012 0.00000 183 4XY -0.00014 0.00002 0.00000 0.00000 -0.00001 184 4XZ 0.00002 0.00009 -0.00003 0.00019 0.00000 185 4YZ -0.00018 0.00003 0.00000 0.00000 0.00002 186 22 H 1S 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-0.00003 0.00014 16 2 H 1S 0.00002 -0.00016 0.00007 -0.00007 -0.00038 17 2S 0.00121 0.00014 0.00025 -0.00056 0.00116 18 3 C 1S -0.00784 0.00825 -0.00114 -0.00093 0.70196 19 2S -0.00022 0.00019 -0.00037 -0.00049 0.03498 20 2PX 0.00004 -0.00003 0.00005 0.00000 0.00008 21 2PY -0.00007 0.00000 -0.00009 0.00004 -0.00011 22 2PZ 0.00024 0.00001 0.00011 0.00014 -0.00031 23 3S -0.01080 0.00324 0.00053 0.00294 -0.00753 24 3PX 0.00054 -0.00005 -0.00013 -0.00025 -0.00015 25 3PY -0.00116 -0.00056 0.00034 0.00151 0.00036 26 3PZ 0.00627 -0.00147 -0.00060 -0.00138 0.00132 27 4XX 0.00012 -0.00022 -0.00009 -0.00009 -0.00664 28 4YY 0.00011 -0.00011 -0.00008 -0.00013 -0.00652 29 4ZZ 0.00008 -0.00021 -0.00007 -0.00007 -0.00655 30 4XY 0.00002 -0.00003 -0.00004 -0.00005 -0.00001 31 4XZ -0.00002 0.00000 0.00008 0.00008 0.00004 32 4YZ 0.00011 -0.00017 0.00004 -0.00003 -0.00014 33 4 H 1S -0.00002 -0.00016 0.00007 0.00007 -0.00038 34 2S -0.00121 0.00015 0.00025 0.00056 0.00116 35 5 C 1S -0.70117 0.70349 -0.01226 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0.000100 -0.026569 0.002318 0.340652 -0.035642 17 H 0.005473 -0.000168 0.000678 0.000017 0.002811 -0.000145 18 H 0.000678 0.000017 0.005473 -0.000168 -0.057028 -0.003874 19 O -0.001085 -0.000030 0.005853 0.000197 -0.050863 0.000563 20 O 0.005852 0.000197 -0.001084 -0.000030 0.000026 -0.000059 21 C -0.000448 -0.000157 -0.000448 -0.000157 -0.000432 -0.000357 22 H 0.001988 0.000419 0.001987 0.000419 0.002878 0.000106 23 H 0.000436 -0.000003 0.000436 -0.000003 -0.000393 -0.000002 7 8 9 10 11 12 1 C 0.358595 -0.036216 -0.031765 0.005332 -0.004830 -0.031479 2 H -0.044144 -0.005898 0.003128 -0.000189 0.000595 -0.000074 3 C -0.042523 0.005950 -0.031479 0.000989 0.002186 -0.031764 4 H 0.005174 -0.000128 -0.000074 0.000019 -0.000019 0.003128 5 C 0.006093 0.000119 -0.043306 0.001162 0.001584 0.324318 6 H 0.000119 0.000002 0.005142 -0.000145 -0.000131 -0.035480 7 C 5.078232 0.369029 0.324317 -0.035456 -0.025618 -0.043306 8 H 0.369029 0.605002 -0.035479 -0.001911 -0.002446 0.005142 9 C 0.324317 -0.035479 5.119567 0.360642 0.365772 0.350663 10 H -0.035456 -0.001911 0.360642 0.608067 -0.037342 -0.033265 11 H -0.025618 -0.002446 0.365772 -0.037342 0.590345 -0.031501 12 C -0.043306 0.005142 0.350663 -0.033265 -0.031501 5.119567 13 H 0.001584 -0.000131 -0.031501 0.004491 -0.010915 0.365772 14 H 0.001162 -0.000145 -0.033265 -0.008949 0.004491 0.360643 15 C 0.340651 -0.035643 -0.036239 -0.004650 0.003857 -0.015263 16 C -0.047075 0.005011 -0.015262 0.001407 0.000212 -0.036240 17 H -0.057029 -0.003873 0.000328 0.005100 -0.000217 0.000281 18 H 0.002811 -0.000145 0.000281 -0.000350 0.000020 0.000328 19 O 0.000026 -0.000059 0.000216 0.000001 0.000001 0.002987 20 O -0.050861 0.000563 0.002987 0.000057 -0.000063 0.000216 21 C -0.000433 -0.000358 -0.000067 -0.000004 0.000002 -0.000067 22 H 0.002878 0.000106 -0.000109 -0.000003 0.000002 -0.000109 23 H -0.000393 -0.000002 0.000013 0.000000 0.000000 0.000013 13 14 15 16 17 18 1 C 0.002185 0.000989 -0.026568 -0.027357 0.005473 0.000678 2 H -0.000019 0.000019 0.002318 0.000100 -0.000168 0.000017 3 C -0.004830 0.005332 -0.027357 -0.026569 0.000678 0.005473 4 H 0.000595 -0.000189 0.000100 0.002318 0.000017 -0.000168 5 C -0.025617 -0.035457 -0.047075 0.340652 0.002811 -0.057028 6 H -0.002447 -0.001911 0.005011 -0.035642 -0.000145 -0.003874 7 C 0.001584 0.001162 0.340651 -0.047075 -0.057029 0.002811 8 H -0.000131 -0.000145 -0.035643 0.005011 -0.003873 -0.000145 9 C -0.031501 -0.033265 -0.036239 -0.015262 0.000328 0.000281 10 H 0.004491 -0.008949 -0.004650 0.001407 0.005100 -0.000350 11 H -0.010915 0.004491 0.003857 0.000212 -0.000217 0.000020 12 C 0.365772 0.360643 -0.015263 -0.036240 0.000281 0.000328 13 H 0.590344 -0.037342 0.000212 0.003857 0.000020 -0.000217 14 H -0.037342 0.608068 0.001407 -0.004650 -0.000351 0.005100 15 C 0.000212 0.001407 4.900735 0.324466 0.365941 -0.032269 16 C 0.003857 -0.004650 0.324466 4.900738 -0.032269 0.365940 17 H 0.000020 -0.000351 0.365941 -0.032269 0.615803 -0.004907 18 H -0.000217 0.005100 -0.032269 0.365940 -0.004907 0.615804 19 O -0.000063 0.000057 -0.036112 0.239122 0.002221 -0.042977 20 O 0.000001 0.000001 0.239124 -0.036113 -0.042977 0.002221 21 C 0.000002 -0.000004 -0.054767 -0.054768 0.006335 0.006335 22 H 0.000002 -0.000003 0.000781 0.000782 -0.000474 -0.000474 23 H 0.000000 0.000000 0.003501 0.003501 0.000139 0.000139 19 20 21 22 23 1 C -0.001085 0.005852 -0.000448 0.001988 0.000436 2 H -0.000030 0.000197 -0.000157 0.000419 -0.000003 3 C 0.005853 -0.001084 -0.000448 0.001987 0.000436 4 H 0.000197 -0.000030 -0.000157 0.000419 -0.000003 5 C -0.050863 0.000026 -0.000432 0.002878 -0.000393 6 H 0.000563 -0.000059 -0.000357 0.000106 -0.000002 7 C 0.000026 -0.050861 -0.000433 0.002878 -0.000393 8 H -0.000059 0.000563 -0.000358 0.000106 -0.000002 9 C 0.000216 0.002987 -0.000067 -0.000109 0.000013 10 H 0.000001 0.000057 -0.000004 -0.000003 0.000000 11 H 0.000001 -0.000063 0.000002 0.000002 0.000000 12 C 0.002987 0.000216 -0.000067 -0.000109 0.000013 13 H -0.000063 0.000001 0.000002 0.000002 0.000000 14 H 0.000057 0.000001 -0.000004 -0.000003 0.000000 15 C -0.036112 0.239124 -0.054767 0.000781 0.003501 16 C 0.239122 -0.036113 -0.054768 0.000782 0.003501 17 H 0.002221 -0.042977 0.006335 -0.000474 0.000139 18 H -0.042977 0.002221 0.006335 -0.000474 0.000139 19 O 8.276399 -0.048522 0.254596 -0.049127 -0.033407 20 O -0.048522 8.276391 0.254599 -0.049125 -0.033407 21 C 0.254596 0.254599 4.664980 0.353342 0.363674 22 H -0.049127 -0.049125 0.353342 0.656814 -0.058012 23 H -0.033407 -0.033407 0.363674 -0.058012 0.608297 Mulliken charges: 1 1 C -0.115232 2 H 0.133436 3 C -0.115229 4 H 0.133436 5 C -0.143833 6 H 0.131512 7 C -0.143834 8 H 0.131512 9 C -0.274509 10 H 0.134997 11 H 0.144016 12 C -0.274510 13 H 0.144016 14 H 0.134997 15 C 0.127841 16 C 0.127840 17 H 0.137261 18 H 0.137261 19 O -0.519996 20 O -0.519993 21 C 0.208602 22 H 0.134936 23 H 0.145473 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.018203 3 C 0.018207 5 C -0.012321 7 C -0.012322 9 C 0.004504 12 C 0.004503 15 C 0.265102 16 C 0.265102 19 O -0.519996 20 O -0.519993 21 C 0.489011 Electronic spatial extent (au): = 1341.4478 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.7064 Y= 0.0000 Z= 0.1965 Tot= 1.7177 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.1538 YY= -66.7132 ZZ= -61.9968 XY= 0.0000 XZ= 2.0697 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1992 YY= -1.7586 ZZ= 2.9578 XY= 0.0000 XZ= 2.0697 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 21.7802 YYY= -0.0001 ZZZ= -1.9852 XYY= -6.9838 XXY= -0.0002 XXZ= 3.5922 XZZ= 5.4079 YZZ= 0.0001 YYZ= 1.8680 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -888.7443 YYYY= -449.8662 ZZZZ= -349.8584 XXXY= -0.0002 XXXZ= 5.3183 YYYX= 0.0005 YYYZ= -0.0003 ZZZX= -2.1392 ZZZY= 0.0000 XXYY= -251.3966 XXZZ= -221.3071 YYZZ= -127.8326 XXYZ= 0.0001 YYXZ= -1.2542 ZZXY= -0.0003 N-N= 6.734239005811D+02 E-N=-2.512066657477D+03 KE= 4.958027497833D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.143382 29.026984 2 O -19.143378 29.026831 3 O -10.270608 15.889598 4 O -10.239831 15.887615 5 O -10.239652 15.895894 6 O -10.194622 15.894946 7 O -10.194594 15.886115 8 O -10.189193 15.882903 9 O -10.189002 15.889559 10 O -10.184175 15.875338 11 O -10.183339 15.888554 12 O -1.062300 2.255739 13 O -0.975052 2.721609 14 O -0.862054 1.367309 15 O -0.749316 1.503031 16 O -0.749016 1.588148 17 O -0.740854 1.500467 18 O -0.635642 1.702977 19 O -0.608709 1.633416 20 O -0.593041 1.371601 21 O -0.591996 1.505013 22 O -0.525716 0.966615 23 O -0.496554 1.162346 24 O -0.496075 1.535609 25 O -0.476914 1.404616 26 O -0.461077 1.153627 27 O -0.430350 1.516087 28 O -0.424520 1.176429 29 O -0.412459 1.269263 30 O -0.399823 1.305350 31 O -0.388165 1.491417 32 O -0.380016 1.268787 33 O -0.375242 1.496503 34 O -0.349135 1.575600 35 O -0.341693 1.546160 36 O -0.317052 2.237340 37 O -0.306494 1.454034 38 O -0.304426 1.567162 39 O -0.263315 1.625486 40 O -0.254037 2.189467 41 O -0.232297 1.765828 42 V 0.014652 1.386309 43 V 0.076409 0.914688 44 V 0.090378 1.350026 45 V 0.118450 0.915373 46 V 0.120945 1.817252 47 V 0.138023 1.108661 48 V 0.138627 1.076083 49 V 0.140897 1.175055 50 V 0.159235 1.440244 51 V 0.160340 1.268308 52 V 0.164349 1.640228 53 V 0.181108 1.309797 54 V 0.183456 1.195469 55 V 0.193299 1.293619 56 V 0.203019 1.864228 57 V 0.209771 1.606445 58 V 0.220323 1.616154 59 V 0.225136 1.274964 60 V 0.232670 2.130735 61 V 0.239158 1.404542 62 V 0.253658 1.723534 63 V 0.287100 2.017704 64 V 0.305839 2.090900 65 V 0.343196 1.933141 66 V 0.408034 2.410525 67 V 0.412390 1.918388 68 V 0.482746 1.607612 69 V 0.506958 2.122410 70 V 0.526590 1.946970 71 V 0.533428 1.863186 72 V 0.535197 2.535960 73 V 0.560568 2.158534 74 V 0.565131 2.150240 75 V 0.580684 1.931196 76 V 0.598616 2.466569 77 V 0.604583 2.211989 78 V 0.615488 2.524661 79 V 0.636346 2.137648 80 V 0.642308 2.751914 81 V 0.655597 2.567427 82 V 0.685631 2.595809 83 V 0.686646 2.198784 84 V 0.706731 2.309860 85 V 0.730990 2.093318 86 V 0.748714 2.239166 87 V 0.792506 2.422602 88 V 0.804226 2.459435 89 V 0.819108 2.390645 90 V 0.821388 2.792952 91 V 0.840747 2.596870 92 V 0.842289 2.616835 93 V 0.850296 2.702212 94 V 0.852733 2.619114 95 V 0.859691 2.395996 96 V 0.867689 2.727236 97 V 0.885342 2.435805 98 V 0.891054 2.855567 99 V 0.900763 2.620499 100 V 0.915172 2.574334 101 V 0.933401 2.636517 102 V 0.947346 2.710869 103 V 0.952838 2.742671 104 V 0.972256 2.646015 105 V 0.983410 2.472644 106 V 1.016673 2.588842 107 V 1.062579 2.431460 108 V 1.108951 2.953689 109 V 1.115769 2.582015 110 V 1.144391 2.617836 111 V 1.173011 2.460229 112 V 1.190630 2.700117 113 V 1.213618 2.298728 114 V 1.262721 2.376116 115 V 1.282978 2.652564 116 V 1.303548 2.449392 117 V 1.394123 2.986263 118 V 1.394243 2.855582 119 V 1.478144 2.625466 120 V 1.489911 2.640375 121 V 1.509257 2.693667 122 V 1.585384 2.838682 123 V 1.621981 2.816919 124 V 1.643411 2.805944 125 V 1.684791 2.915515 126 V 1.704421 2.920824 127 V 1.708143 3.022657 128 V 1.710747 3.001747 129 V 1.749012 3.081677 130 V 1.752891 3.012463 131 V 1.760336 3.012275 132 V 1.804255 3.119735 133 V 1.827231 3.129025 134 V 1.830311 3.007389 135 V 1.863300 3.133838 136 V 1.867580 3.529051 137 V 1.921854 3.403069 138 V 1.954416 3.383511 139 V 1.962557 3.270994 140 V 1.965896 3.687092 141 V 1.984666 3.646801 142 V 2.026461 3.626876 143 V 2.033222 3.577957 144 V 2.059642 3.697567 145 V 2.061254 3.435425 146 V 2.101088 3.471443 147 V 2.103517 3.448338 148 V 2.135386 3.676611 149 V 2.209533 3.849281 150 V 2.220001 3.608392 151 V 2.227686 3.693761 152 V 2.240454 3.931248 153 V 2.270751 3.666351 154 V 2.290142 3.603354 155 V 2.300675 3.686031 156 V 2.360656 3.795573 157 V 2.393666 3.832376 158 V 2.404779 3.767032 159 V 2.435908 3.868944 160 V 2.438747 3.878761 161 V 2.468041 3.905482 162 V 2.477892 3.933410 163 V 2.542281 4.019849 164 V 2.594183 4.087603 165 V 2.614516 4.250355 166 V 2.657463 4.208835 167 V 2.663083 4.129385 168 V 2.693783 4.168847 169 V 2.695748 4.199910 170 V 2.700903 4.188347 171 V 2.748108 4.372084 172 V 2.776017 4.305883 173 V 2.842174 4.448656 174 V 2.868866 4.656319 175 V 2.892168 4.605707 176 V 2.927121 4.640463 177 V 2.974184 4.520307 178 V 3.134827 5.056651 179 V 4.000843 10.711719 180 V 4.173502 10.585702 181 V 4.180510 10.210359 182 V 4.268644 10.215486 183 V 4.300147 10.339913 184 V 4.429675 10.541578 185 V 4.431996 10.746343 186 V 4.564374 10.571728 187 V 4.566314 10.657341 188 V 4.719087 11.136515 189 V 4.982372 11.915073 Total kinetic energy from orbitals= 4.958027497833D+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 0.000443712 -0.003020198 -0.006774708 2 1 0.000525234 -0.000149463 0.007338056 3 6 0.000442067 0.003019688 -0.006774432 4 1 0.000525259 0.000149182 0.007337669 5 6 -0.001140249 -0.001542029 -0.004367357 6 1 0.000213024 0.008753075 -0.001313753 7 6 -0.001140580 0.001542824 -0.004367471 8 1 0.000212153 -0.008753164 -0.001314394 9 6 -0.008724769 0.008365893 -0.000682020 10 1 0.001664076 -0.000834730 0.002905719 11 1 0.005076001 -0.001274791 -0.003089960 12 6 -0.008725121 -0.008365352 -0.000683712 13 1 0.005076026 0.001275203 -0.003089658 14 1 0.001663641 0.000834272 0.002905991 15 6 0.013405575 0.006355753 0.003680957 16 6 0.013405813 -0.006356671 0.003683345 17 1 -0.006647566 -0.005531599 0.005125079 18 1 -0.006648299 0.005531031 0.005124352 19 8 0.002095997 0.012021343 0.005368428 20 8 0.002095559 -0.012019825 0.005370007 21 6 -0.020026566 -0.000001161 -0.023113043 22 1 0.007759184 0.000000570 -0.001547623 23 1 -0.001550173 0.000000149 0.008278527 ------------------------------------------------------------------- Cartesian Forces: Max 0.023113043 RMS 0.006489156 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013943976 RMS 0.002958227 Search for a local minimum. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00364 0.00622 0.01207 0.01320 0.01623 Eigenvalues --- 0.01902 0.01917 0.02697 0.03167 0.03626 Eigenvalues --- 0.03986 0.04479 0.04520 0.04909 0.04913 Eigenvalues --- 0.04916 0.05037 0.05515 0.06870 0.07309 Eigenvalues --- 0.07634 0.07751 0.07843 0.07857 0.08367 Eigenvalues --- 0.08527 0.08782 0.09459 0.10154 0.10228 Eigenvalues --- 0.11381 0.11859 0.12317 0.16000 0.16000 Eigenvalues --- 0.16724 0.18436 0.20528 0.23538 0.24177 Eigenvalues --- 0.25531 0.25753 0.27099 0.27427 0.28075 Eigenvalues --- 0.30088 0.32905 0.32905 0.33014 0.33014 Eigenvalues --- 0.33195 0.33195 0.33381 0.33381 0.33779 Eigenvalues --- 0.33873 0.35849 0.36051 0.36215 0.36215 Eigenvalues --- 0.39017 0.39106 0.50956 RFO step: Lambda=-7.61205411D-03 EMin= 3.63940775D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03204782 RMS(Int)= 0.00079936 Iteration 2 RMS(Cart)= 0.00077167 RMS(Int)= 0.00031599 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00031599 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03747 0.00584 0.00000 0.01578 0.01578 2.05326 R2 2.53483 -0.00474 0.00000 -0.01005 -0.01038 2.52445 R3 2.86170 -0.00007 0.00000 -0.00159 -0.00173 2.85997 R4 2.03747 0.00584 0.00000 0.01578 0.01578 2.05326 R5 2.86170 -0.00007 0.00000 -0.00160 -0.00173 2.85997 R6 2.09218 -0.00880 0.00000 -0.02613 -0.02613 2.06606 R7 2.93753 0.00090 0.00000 0.00464 0.00463 2.94217 R8 2.93523 -0.00281 0.00000 -0.01013 -0.01001 2.92521 R9 2.09218 -0.00880 0.00000 -0.02613 -0.02613 2.06606 R10 2.93754 0.00090 0.00000 0.00464 0.00463 2.94217 R11 2.93523 -0.00281 0.00000 -0.01013 -0.01001 2.92521 R12 2.08388 -0.00317 0.00000 -0.00929 -0.00929 2.07460 R13 2.08711 -0.00601 0.00000 -0.01770 -0.01770 2.06940 R14 2.92251 0.00292 0.00000 0.01427 0.01425 2.93675 R15 2.08711 -0.00601 0.00000 -0.01770 -0.01770 2.06940 R16 2.08388 -0.00317 0.00000 -0.00929 -0.00929 2.07460 R17 2.94546 -0.00408 0.00000 -0.01631 -0.01613 2.92933 R18 2.09027 -0.00681 0.00000 -0.02015 -0.02015 2.07011 R19 2.72870 -0.00600 0.00000 -0.01528 -0.01532 2.71337 R20 2.09026 -0.00681 0.00000 -0.02015 -0.02015 2.07011 R21 2.72870 -0.00600 0.00000 -0.01528 -0.01533 2.71338 R22 2.72092 -0.01394 0.00000 -0.03393 -0.03379 2.68713 R23 2.72092 -0.01394 0.00000 -0.03393 -0.03379 2.68713 R24 2.07704 -0.00306 0.00000 -0.00885 -0.00885 2.06819 R25 2.07546 -0.00358 0.00000 -0.01035 -0.01035 2.06511 A1 2.20504 -0.00452 0.00000 -0.02425 -0.02427 2.18077 A2 2.07706 0.00461 0.00000 0.03019 0.03018 2.10724 A3 2.00109 -0.00010 0.00000 -0.00594 -0.00591 1.99518 A4 2.20504 -0.00452 0.00000 -0.02425 -0.02427 2.18077 A5 2.00109 -0.00009 0.00000 -0.00594 -0.00591 1.99518 A6 2.07706 0.00461 0.00000 0.03019 0.03017 2.10724 A7 1.95859 0.00058 0.00000 0.00291 0.00282 1.96141 A8 1.87243 0.00144 0.00000 0.01369 0.01369 1.88612 A9 1.90119 -0.00118 0.00000 0.00102 0.00109 1.90228 A10 1.94969 -0.00169 0.00000 -0.01087 -0.01085 1.93885 A11 1.92728 -0.00052 0.00000 -0.01256 -0.01264 1.91464 A12 1.85043 0.00147 0.00000 0.00688 0.00677 1.85720 A13 1.95859 0.00058 0.00000 0.00292 0.00282 1.96141 A14 1.87242 0.00144 0.00000 0.01369 0.01370 1.88612 A15 1.90120 -0.00118 0.00000 0.00102 0.00109 1.90228 A16 1.94970 -0.00169 0.00000 -0.01087 -0.01085 1.93885 A17 1.92727 -0.00052 0.00000 -0.01256 -0.01263 1.91464 A18 1.85043 0.00147 0.00000 0.00688 0.00677 1.85720 A19 1.92604 -0.00037 0.00000 -0.01058 -0.01062 1.91542 A20 1.90653 0.00021 0.00000 0.00168 0.00173 1.90826 A21 1.91812 -0.00160 0.00000 -0.01081 -0.01082 1.90730 A22 1.85322 -0.00006 0.00000 0.00517 0.00512 1.85834 A23 1.93435 0.00067 0.00000 0.00215 0.00203 1.93639 A24 1.92454 0.00121 0.00000 0.01306 0.01300 1.93754 A25 1.91812 -0.00160 0.00000 -0.01081 -0.01082 1.90730 A26 1.90653 0.00021 0.00000 0.00168 0.00173 1.90826 A27 1.92604 -0.00037 0.00000 -0.01058 -0.01062 1.91542 A28 1.92454 0.00121 0.00000 0.01306 0.01300 1.93754 A29 1.93435 0.00067 0.00000 0.00215 0.00204 1.93639 A30 1.85322 -0.00006 0.00000 0.00516 0.00512 1.85834 A31 1.91425 0.00012 0.00000 -0.00347 -0.00358 1.91067 A32 1.95560 -0.00292 0.00000 -0.03973 -0.04118 1.91442 A33 1.94885 0.00295 0.00000 0.03687 0.03676 1.98561 A34 1.99416 -0.00023 0.00000 -0.02973 -0.03104 1.96311 A35 1.83189 -0.00147 0.00000 0.00239 0.00215 1.83404 A36 1.81350 0.00193 0.00000 0.04131 0.04210 1.85560 A37 1.91425 0.00012 0.00000 -0.00346 -0.00357 1.91067 A38 1.95561 -0.00292 0.00000 -0.03974 -0.04119 1.91442 A39 1.94883 0.00295 0.00000 0.03687 0.03677 1.98560 A40 1.99416 -0.00023 0.00000 -0.02973 -0.03104 1.96311 A41 1.83189 -0.00147 0.00000 0.00239 0.00215 1.83404 A42 1.81351 0.00193 0.00000 0.04131 0.04210 1.85560 A43 1.90012 -0.00070 0.00000 -0.01051 -0.01028 1.88985 A44 1.90012 -0.00070 0.00000 -0.01051 -0.01028 1.88984 A45 1.85506 0.00453 0.00000 0.02617 0.02584 1.88090 A46 1.91522 0.00088 0.00000 0.00914 0.00886 1.92408 A47 1.87252 0.00105 0.00000 0.01729 0.01662 1.88914 A48 1.91523 0.00088 0.00000 0.00913 0.00885 1.92408 A49 1.87251 0.00105 0.00000 0.01729 0.01662 1.88913 A50 2.02534 -0.00739 0.00000 -0.07088 -0.07086 1.95448 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14140 0.00007 0.00000 -0.00233 -0.00225 3.13953 D3 3.14140 -0.00007 0.00000 0.00234 0.00226 -3.13953 D4 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D5 0.01233 0.00022 0.00000 0.00745 0.00752 0.01985 D6 -2.13551 0.00098 0.00000 0.00979 0.00983 -2.12568 D7 2.15192 -0.00089 0.00000 -0.00584 -0.00587 2.14605 D8 -3.12908 0.00028 0.00000 0.00530 0.00537 -3.12371 D9 1.00627 0.00105 0.00000 0.00764 0.00768 1.01395 D10 -0.98949 -0.00082 0.00000 -0.00799 -0.00802 -0.99751 D11 3.12910 -0.00029 0.00000 -0.00532 -0.00539 3.12371 D12 -1.00625 -0.00105 0.00000 -0.00765 -0.00770 -1.01395 D13 0.98950 0.00082 0.00000 0.00797 0.00800 0.99751 D14 -0.01232 -0.00022 0.00000 -0.00746 -0.00753 -0.01985 D15 2.13551 -0.00098 0.00000 -0.00979 -0.00983 2.12568 D16 -2.15191 0.00089 0.00000 0.00584 0.00587 -2.14605 D17 0.95545 0.00018 0.00000 0.00517 0.00522 0.96068 D18 -1.15812 -0.00044 0.00000 -0.00524 -0.00511 -1.16323 D19 3.09391 -0.00029 0.00000 -0.00641 -0.00624 3.08767 D20 3.10877 0.00081 0.00000 0.01124 0.01112 3.11989 D21 0.99520 0.00019 0.00000 0.00083 0.00078 0.99598 D22 -1.03596 0.00034 0.00000 -0.00034 -0.00034 -1.03630 D23 -1.07409 0.00014 0.00000 -0.00585 -0.00608 -1.08017 D24 3.09552 -0.00048 0.00000 -0.01626 -0.01641 3.07911 D25 1.06437 -0.00033 0.00000 -0.01744 -0.01754 1.04683 D26 -0.93852 -0.00086 0.00000 -0.00919 -0.00915 -0.94767 D27 3.11075 0.00161 0.00000 0.06357 0.06292 -3.10952 D28 1.08454 -0.00085 0.00000 0.01339 0.01353 1.09806 D29 -3.09685 -0.00044 0.00000 -0.00524 -0.00513 -3.10197 D30 0.95243 0.00202 0.00000 0.06752 0.06694 1.01936 D31 -1.07379 -0.00043 0.00000 0.01734 0.01755 -1.05624 D32 1.07150 0.00100 0.00000 0.01072 0.01087 1.08237 D33 -1.16241 0.00346 0.00000 0.08348 0.08293 -1.07948 D34 3.09456 0.00101 0.00000 0.03330 0.03354 3.12810 D35 -3.09395 0.00029 0.00000 0.00642 0.00624 -3.08770 D36 1.15808 0.00044 0.00000 0.00525 0.00512 1.16320 D37 -0.95548 -0.00018 0.00000 -0.00517 -0.00522 -0.96070 D38 1.03593 -0.00034 0.00000 0.00035 0.00035 1.03627 D39 -0.99523 -0.00019 0.00000 -0.00083 -0.00078 -0.99601 D40 -3.10879 -0.00081 0.00000 -0.01124 -0.01112 -3.11991 D41 -1.06440 0.00033 0.00000 0.01744 0.01754 -1.04685 D42 -3.09556 0.00048 0.00000 0.01627 0.01642 -3.07914 D43 1.07407 -0.00014 0.00000 0.00585 0.00608 1.08015 D44 0.93849 0.00086 0.00000 0.00919 0.00914 0.94764 D45 -3.11079 -0.00161 0.00000 -0.06357 -0.06292 3.10948 D46 -1.08457 0.00085 0.00000 -0.01339 -0.01353 -1.09810 D47 3.09682 0.00044 0.00000 0.00524 0.00513 3.10195 D48 -0.95246 -0.00202 0.00000 -0.06751 -0.06693 -1.01939 D49 1.07375 0.00043 0.00000 -0.01733 -0.01755 1.05621 D50 -1.07153 -0.00100 0.00000 -0.01072 -0.01087 -1.08240 D51 1.16238 -0.00346 0.00000 -0.08348 -0.08293 1.07945 D52 -3.09459 -0.00101 0.00000 -0.03330 -0.03355 -3.12814 D53 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D54 2.10274 0.00001 0.00000 0.00347 0.00341 2.10615 D55 -2.13351 0.00110 0.00000 0.01923 0.01922 -2.11429 D56 2.13356 -0.00110 0.00000 -0.01924 -0.01923 2.11433 D57 -2.04691 -0.00109 0.00000 -0.01576 -0.01581 -2.06272 D58 0.00003 0.00000 0.00000 0.00000 0.00000 0.00002 D59 -2.10269 -0.00001 0.00000 -0.00348 -0.00341 -2.10611 D60 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D61 2.04697 0.00109 0.00000 0.01576 0.01581 2.06277 D62 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D63 2.21235 -0.00402 0.00000 -0.07970 -0.07935 2.13300 D64 -2.09587 -0.00271 0.00000 -0.04311 -0.04297 -2.13884 D65 -2.21230 0.00402 0.00000 0.07970 0.07935 -2.13295 D66 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D67 1.97500 0.00132 0.00000 0.03659 0.03637 2.01137 D68 2.09592 0.00271 0.00000 0.04310 0.04297 2.13890 D69 -1.97493 -0.00132 0.00000 -0.03660 -0.03638 -2.01131 D70 0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00003 D71 1.81341 0.00154 0.00000 0.03115 0.03126 1.84467 D72 -0.25935 0.00073 0.00000 0.01458 0.01431 -0.24504 D73 -2.35864 0.00077 0.00000 0.02824 0.02900 -2.32964 D74 -1.81347 -0.00154 0.00000 -0.03114 -0.03125 -1.84472 D75 0.25929 -0.00073 0.00000 -0.01457 -0.01430 0.24498 D76 2.35858 -0.00077 0.00000 -0.02823 -0.02900 2.32958 D77 -0.42575 -0.00030 0.00000 0.01729 0.01713 -0.40862 D78 1.64403 0.00379 0.00000 0.04781 0.04798 1.69201 D79 -2.42466 -0.00415 0.00000 -0.02296 -0.02337 -2.44803 D80 0.42577 0.00030 0.00000 -0.01730 -0.01713 0.40864 D81 -1.64400 -0.00379 0.00000 -0.04782 -0.04799 -1.69199 D82 2.42469 0.00415 0.00000 0.02296 0.02336 2.44805 Item Value Threshold Converged? Maximum Force 0.013944 0.000450 NO RMS Force 0.002958 0.000300 NO Maximum Displacement 0.178892 0.001800 NO RMS Displacement 0.032085 0.001200 NO Predicted change in Energy=-4.146909D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.362262 1.313041 0.015739 2 1 0 2.429901 1.935437 0.903775 3 6 0 2.362248 -0.022840 0.015710 4 1 0 2.429876 -0.645277 0.903719 5 6 0 2.254675 -0.645976 -1.359279 6 1 0 2.275564 -1.738517 -1.323979 7 6 0 2.254694 1.936239 -1.359222 8 1 0 2.275603 3.028778 -1.323876 9 6 0 0.942521 1.422188 -2.021021 10 1 0 0.864263 1.814696 -3.043293 11 1 0 0.080977 1.814847 -1.470782 12 6 0 0.942517 -0.131875 -2.021068 13 1 0 0.080957 -0.524564 -1.470876 14 1 0 0.864282 -0.524319 -3.043367 15 6 0 3.419310 1.420209 -2.238742 16 6 0 3.419310 -0.129925 -2.238760 17 1 0 3.333734 1.839049 -3.247343 18 1 0 3.333764 -0.548740 -3.247375 19 8 0 4.718807 -0.503562 -1.755656 20 8 0 4.718821 1.793833 -1.755672 21 6 0 5.327845 0.645138 -1.179846 22 1 0 5.185914 0.645144 -0.094651 23 1 0 6.385688 0.645133 -1.454060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086536 0.000000 3 C 1.335881 2.151299 0.000000 4 H 2.151299 2.580713 1.086536 0.000000 5 C 2.395829 3.437414 1.513429 2.269770 0.000000 6 H 3.333821 4.299377 2.178492 2.486288 1.093310 7 C 1.513429 2.269770 2.395830 3.437414 2.582216 8 H 2.178493 2.486289 3.333822 4.299379 3.674985 9 C 2.485150 3.321168 2.872630 3.878239 2.537116 10 H 3.442868 4.247958 3.870142 4.907292 3.289994 11 H 2.768721 3.342232 3.284959 4.148227 3.285277 12 C 2.872637 3.878247 2.485154 3.321174 1.556928 13 H 3.284991 4.148266 2.768746 3.342258 2.179964 14 H 3.870138 4.907291 3.442868 4.247965 2.187270 15 C 2.492292 3.334637 2.877903 3.888479 2.529615 16 C 2.877893 3.888468 2.492285 3.334628 1.547957 17 H 3.445018 4.249469 3.880455 4.921397 3.302197 18 H 3.880458 4.921397 3.445016 4.249461 2.176877 19 O 3.462830 4.273216 2.987005 3.511633 2.499869 20 O 2.987044 3.511675 3.462879 4.273276 3.490245 21 C 3.266527 3.795316 3.266544 3.795344 3.338195 22 H 2.903667 3.202704 2.903699 3.202760 3.443608 23 H 4.335247 4.782522 4.335260 4.782544 4.329113 6 7 8 9 10 6 H 0.000000 7 C 3.674984 0.000000 8 H 4.767295 1.093310 0.000000 9 C 3.500418 1.556928 2.200966 0.000000 10 H 4.192032 2.187273 2.534220 1.097829 0.000000 11 H 4.179014 2.179961 2.512289 1.095080 1.756795 12 C 2.200964 2.537114 3.500418 1.554063 2.200048 13 H 2.512281 3.285293 4.179033 2.198817 2.925441 14 H 2.534224 3.289976 4.192014 2.200047 2.339016 15 C 3.481737 1.547957 2.175440 2.486340 2.707616 16 C 2.175442 2.529615 3.481736 2.931032 3.310149 17 H 4.197384 2.176872 2.496963 2.719475 2.478006 18 H 2.496960 3.302216 4.197402 3.332648 3.424312 19 O 2.771443 3.490220 4.316608 4.247266 4.678657 20 O 4.316638 2.499874 2.771435 3.803810 4.063990 21 C 3.875436 3.338169 3.875392 4.532378 4.976330 22 H 3.957679 3.443562 3.957602 4.724519 5.360877 23 H 4.753086 4.329095 4.753053 5.527507 5.863418 11 12 13 14 15 11 H 0.000000 12 C 2.198816 0.000000 13 H 2.339411 1.095080 0.000000 14 H 2.925455 1.097829 1.756794 0.000000 15 C 3.448183 2.931015 3.939080 3.310103 0.000000 16 C 3.939086 2.486342 3.448186 2.707602 1.550134 17 H 3.706371 3.332599 4.395800 3.424224 1.095457 18 H 4.395844 2.719497 3.706384 2.478015 2.213914 19 O 5.192845 3.803808 4.646632 4.063988 2.371278 20 O 4.646633 4.247265 5.192865 4.678617 1.435855 21 C 5.383538 4.532384 5.383561 4.976317 2.316139 22 H 5.415009 4.724538 5.415052 5.360884 2.884223 23 H 6.412324 5.527509 6.412340 5.863399 3.164786 16 17 18 19 20 16 C 0.000000 17 H 2.213915 0.000000 18 H 1.095457 2.387789 0.000000 19 O 1.435857 3.103447 2.036077 0.000000 20 O 2.371276 2.036072 3.103418 2.297395 0.000000 21 C 2.316145 3.110698 3.110687 1.421968 1.421966 22 H 2.884238 3.846485 3.846490 2.072837 2.072838 23 H 3.164786 3.735736 3.735713 2.046693 2.046687 21 22 23 21 C 0.000000 22 H 1.094438 0.000000 23 H 1.092807 1.813133 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 -0.631349 0.667903 1.479350 2 1 0 -0.568992 1.290298 2.367774 3 6 0 -0.631365 -0.667977 1.479317 4 1 0 -0.569020 -1.290416 2.367711 5 6 0 -0.730759 -1.291110 0.103711 6 1 0 -0.710082 -2.383651 0.139132 7 6 0 -0.730737 1.291105 0.103774 8 1 0 -0.710037 2.383644 0.139247 9 6 0 -2.038952 0.777058 -0.565818 10 1 0 -2.111128 1.169569 -1.588536 11 1 0 -2.903753 1.169716 -0.020712 12 6 0 -2.038957 -0.777006 -0.565869 13 1 0 -2.903774 -1.169695 -0.020811 14 1 0 -2.111112 -1.169447 -1.588616 15 6 0 0.439088 0.775076 -0.768805 16 6 0 0.439086 -0.775058 -0.768827 17 1 0 0.359513 1.193918 -1.777896 18 1 0 0.359540 -1.193870 -1.777933 19 8 0 1.735687 -1.148698 -0.278004 20 8 0 1.735704 1.148697 -0.278014 21 6 0 2.341291 0.000000 0.301421 22 1 0 2.192908 0.000004 1.385753 23 1 0 3.400746 -0.000006 0.033503 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0391972 1.1590105 1.0566797 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.1477691007 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.05D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Exercise2\endo_irc_final_frame_B3l_product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.000001 0.003125 0.000001 Ang= -0.36 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) = -500.585294604 A.U. after 11 cycles NFock= 11 Conv=0.45D-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 0.000052416 0.003884652 -0.001275865 2 1 0.000087003 -0.001079415 0.000857527 3 6 0.000052259 -0.003884487 -0.001276057 4 1 0.000087055 0.001079392 0.000857557 5 6 -0.000113800 -0.000417093 0.000885864 6 1 -0.000084469 -0.000380088 -0.000025516 7 6 -0.000113890 0.000417154 0.000885781 8 1 -0.000084655 0.000380053 -0.000025398 9 6 -0.000730364 0.001048916 -0.000625218 10 1 0.000553765 -0.000229095 0.000030792 11 1 0.000693112 -0.000213435 0.000187194 12 6 -0.000730483 -0.001048845 -0.000625805 13 1 0.000693217 0.000213358 0.000187394 14 1 0.000553560 0.000229088 0.000030871 15 6 0.005339763 0.002323078 0.001615176 16 6 0.005340046 -0.002323158 0.001616030 17 1 -0.001180473 -0.000408963 -0.000774725 18 1 -0.001180612 0.000408760 -0.000774754 19 8 -0.003075020 0.005433441 0.001060722 20 8 -0.003075260 -0.005432518 0.001061282 21 6 -0.007299514 -0.000000620 -0.008428962 22 1 0.002039617 0.000000002 0.002532985 23 1 0.002176727 -0.000000175 0.002023125 ------------------------------------------------------------------- Cartesian Forces: Max 0.008428962 RMS 0.002241568 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005067571 RMS 0.000916491 Search for a local minimum. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.41D-03 DEPred=-4.15D-03 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 3.12D-01 DXNew= 5.0454D-01 9.3730D-01 Trust test= 1.06D+00 RLast= 3.12D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00366 0.00626 0.01178 0.01315 0.01619 Eigenvalues --- 0.01864 0.01959 0.02901 0.03153 0.03704 Eigenvalues --- 0.04214 0.04485 0.04571 0.04870 0.04893 Eigenvalues --- 0.04934 0.05012 0.05471 0.06583 0.07022 Eigenvalues --- 0.07457 0.07570 0.07730 0.07739 0.08346 Eigenvalues --- 0.08369 0.08822 0.09278 0.09752 0.10088 Eigenvalues --- 0.11664 0.12082 0.12383 0.15459 0.16000 Eigenvalues --- 0.16861 0.18496 0.20625 0.23439 0.24219 Eigenvalues --- 0.25527 0.25746 0.27028 0.27415 0.28052 Eigenvalues --- 0.30105 0.32000 0.32905 0.32975 0.33014 Eigenvalues --- 0.33182 0.33195 0.33359 0.33381 0.33835 Eigenvalues --- 0.34374 0.34772 0.35909 0.36215 0.36248 Eigenvalues --- 0.38991 0.39051 0.51772 RFO step: Lambda=-5.08839347D-04 EMin= 3.65914023D-03 Quartic linear search produced a step of 0.16913. Iteration 1 RMS(Cart)= 0.00719013 RMS(Int)= 0.00008110 Iteration 2 RMS(Cart)= 0.00004976 RMS(Int)= 0.00006293 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006293 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05326 0.00009 0.00267 -0.00136 0.00131 2.05456 R2 2.52445 0.00257 -0.00176 0.00619 0.00438 2.52883 R3 2.85997 -0.00047 -0.00029 -0.00168 -0.00200 2.85797 R4 2.05326 0.00009 0.00267 -0.00136 0.00131 2.05456 R5 2.85997 -0.00047 -0.00029 -0.00168 -0.00200 2.85797 R6 2.06606 0.00038 -0.00442 0.00407 -0.00035 2.06571 R7 2.94217 -0.00008 0.00078 -0.00105 -0.00027 2.94190 R8 2.92521 -0.00016 -0.00169 0.00066 -0.00102 2.92420 R9 2.06606 0.00038 -0.00442 0.00407 -0.00035 2.06571 R10 2.94217 -0.00008 0.00078 -0.00105 -0.00027 2.94190 R11 2.92521 -0.00016 -0.00169 0.00066 -0.00101 2.92420 R12 2.07460 -0.00015 -0.00157 0.00045 -0.00112 2.07348 R13 2.06940 -0.00053 -0.00299 -0.00001 -0.00300 2.06640 R14 2.93675 0.00115 0.00241 0.00265 0.00506 2.94182 R15 2.06940 -0.00053 -0.00299 -0.00001 -0.00300 2.06640 R16 2.07460 -0.00015 -0.00157 0.00045 -0.00112 2.07348 R17 2.92933 0.00012 -0.00273 0.00526 0.00253 2.93186 R18 2.07011 0.00065 -0.00341 0.00440 0.00099 2.07111 R19 2.71337 -0.00507 -0.00259 -0.01318 -0.01578 2.69759 R20 2.07011 0.00065 -0.00341 0.00440 0.00099 2.07111 R21 2.71338 -0.00507 -0.00259 -0.01318 -0.01579 2.69759 R22 2.68713 -0.00398 -0.00571 -0.00941 -0.01508 2.67205 R23 2.68713 -0.00398 -0.00571 -0.00941 -0.01508 2.67205 R24 2.06819 0.00225 -0.00150 0.00870 0.00720 2.07539 R25 2.06511 0.00160 -0.00175 0.00659 0.00484 2.06994 A1 2.18077 -0.00140 -0.00410 -0.00871 -0.01282 2.16795 A2 2.10724 0.00143 0.00510 0.00592 0.01102 2.11826 A3 1.99518 -0.00003 -0.00100 0.00279 0.00179 1.99697 A4 2.18077 -0.00140 -0.00410 -0.00871 -0.01282 2.16795 A5 1.99518 -0.00003 -0.00100 0.00279 0.00179 1.99697 A6 2.10724 0.00143 0.00510 0.00592 0.01102 2.11826 A7 1.96141 -0.00001 0.00048 0.00272 0.00318 1.96459 A8 1.88612 0.00029 0.00232 0.00020 0.00250 1.88863 A9 1.90228 -0.00003 0.00018 -0.00154 -0.00133 1.90094 A10 1.93885 0.00019 -0.00183 0.00175 -0.00008 1.93876 A11 1.91464 0.00035 -0.00214 0.00408 0.00193 1.91657 A12 1.85720 -0.00085 0.00115 -0.00791 -0.00679 1.85041 A13 1.96141 -0.00001 0.00048 0.00272 0.00318 1.96459 A14 1.88612 0.00029 0.00232 0.00020 0.00251 1.88862 A15 1.90228 -0.00003 0.00018 -0.00154 -0.00134 1.90095 A16 1.93885 0.00019 -0.00184 0.00175 -0.00008 1.93876 A17 1.91464 0.00035 -0.00214 0.00408 0.00193 1.91657 A18 1.85720 -0.00085 0.00114 -0.00791 -0.00679 1.85041 A19 1.91542 -0.00019 -0.00180 -0.00204 -0.00384 1.91158 A20 1.90826 -0.00025 0.00029 -0.00370 -0.00339 1.90487 A21 1.90730 0.00017 -0.00183 0.00313 0.00129 1.90859 A22 1.85834 0.00031 0.00087 0.00500 0.00585 1.86420 A23 1.93639 -0.00003 0.00034 -0.00149 -0.00117 1.93522 A24 1.93754 -0.00001 0.00220 -0.00102 0.00117 1.93871 A25 1.90730 0.00017 -0.00183 0.00313 0.00129 1.90859 A26 1.90826 -0.00025 0.00029 -0.00370 -0.00339 1.90487 A27 1.91542 -0.00019 -0.00180 -0.00203 -0.00384 1.91158 A28 1.93754 -0.00001 0.00220 -0.00102 0.00117 1.93871 A29 1.93639 -0.00003 0.00034 -0.00149 -0.00116 1.93522 A30 1.85834 0.00031 0.00087 0.00500 0.00585 1.86420 A31 1.91067 0.00037 -0.00060 0.00247 0.00185 1.91252 A32 1.91442 -0.00036 -0.00697 0.00027 -0.00697 1.90744 A33 1.98561 0.00004 0.00622 -0.00611 0.00010 1.98571 A34 1.96311 -0.00019 -0.00525 -0.00184 -0.00733 1.95578 A35 1.83404 -0.00064 0.00036 -0.00260 -0.00229 1.83175 A36 1.85560 0.00078 0.00712 0.00761 0.01488 1.87048 A37 1.91067 0.00037 -0.00060 0.00247 0.00185 1.91252 A38 1.91442 -0.00036 -0.00697 0.00027 -0.00698 1.90745 A39 1.98560 0.00004 0.00622 -0.00611 0.00011 1.98570 A40 1.96311 -0.00019 -0.00525 -0.00184 -0.00733 1.95578 A41 1.83404 -0.00064 0.00036 -0.00260 -0.00229 1.83175 A42 1.85560 0.00078 0.00712 0.00761 0.01488 1.87048 A43 1.88985 0.00049 -0.00174 0.00339 0.00171 1.89155 A44 1.88984 0.00049 -0.00174 0.00339 0.00171 1.89155 A45 1.88090 0.00036 0.00437 0.00000 0.00429 1.88518 A46 1.92408 0.00046 0.00150 0.00396 0.00537 1.92945 A47 1.88914 0.00061 0.00281 0.00614 0.00877 1.89791 A48 1.92408 0.00046 0.00150 0.00396 0.00537 1.92945 A49 1.88913 0.00061 0.00281 0.00615 0.00877 1.89790 A50 1.95448 -0.00240 -0.01198 -0.01947 -0.03143 1.92305 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.13953 0.00002 -0.00038 0.00107 0.00070 3.14023 D3 -3.13953 -0.00002 0.00038 -0.00107 -0.00070 -3.14023 D4 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.01985 0.00001 0.00127 -0.00289 -0.00160 0.01825 D6 -2.12568 -0.00044 0.00166 -0.00702 -0.00536 -2.13104 D7 2.14605 0.00042 -0.00099 0.00301 0.00201 2.14806 D8 -3.12371 0.00002 0.00091 -0.00188 -0.00095 -3.12466 D9 1.01395 -0.00042 0.00130 -0.00602 -0.00472 1.00923 D10 -0.99751 0.00044 -0.00136 0.00401 0.00266 -0.99485 D11 3.12371 -0.00002 -0.00091 0.00189 0.00096 3.12466 D12 -1.01395 0.00042 -0.00130 0.00602 0.00472 -1.00923 D13 0.99751 -0.00044 0.00135 -0.00401 -0.00266 0.99485 D14 -0.01985 -0.00001 -0.00127 0.00289 0.00160 -0.01825 D15 2.12568 0.00044 -0.00166 0.00702 0.00536 2.13104 D16 -2.14605 -0.00042 0.00099 -0.00301 -0.00201 -2.14806 D17 0.96068 -0.00027 0.00088 -0.00560 -0.00471 0.95597 D18 -1.16323 -0.00021 -0.00086 -0.00399 -0.00483 -1.16806 D19 3.08767 -0.00032 -0.00105 -0.00673 -0.00775 3.07992 D20 3.11989 0.00004 0.00188 -0.00091 0.00094 3.12083 D21 0.99598 0.00011 0.00013 0.00069 0.00082 0.99680 D22 -1.03630 -0.00001 -0.00006 -0.00205 -0.00211 -1.03841 D23 -1.08017 0.00006 -0.00103 0.00017 -0.00090 -1.08106 D24 3.07911 0.00012 -0.00278 0.00178 -0.00102 3.07809 D25 1.04683 0.00000 -0.00297 -0.00096 -0.00394 1.04289 D26 -0.94767 0.00020 -0.00155 0.00415 0.00261 -0.94506 D27 -3.10952 0.00043 0.01064 0.00463 0.01514 -3.09437 D28 1.09806 -0.00033 0.00229 -0.00126 0.00104 1.09911 D29 -3.10197 0.00000 -0.00087 -0.00088 -0.00172 -3.10370 D30 1.01936 0.00024 0.01132 -0.00040 0.01081 1.03018 D31 -1.05624 -0.00053 0.00297 -0.00628 -0.00329 -1.05953 D32 1.08237 0.00008 0.00184 -0.00058 0.00129 1.08366 D33 -1.07948 0.00031 0.01403 -0.00010 0.01383 -1.06565 D34 3.12810 -0.00045 0.00567 -0.00598 -0.00027 3.12783 D35 -3.08770 0.00032 0.00106 0.00674 0.00776 -3.07994 D36 1.16320 0.00021 0.00087 0.00400 0.00484 1.16804 D37 -0.96070 0.00027 -0.00088 0.00560 0.00471 -0.95599 D38 1.03627 0.00001 0.00006 0.00206 0.00212 1.03839 D39 -0.99601 -0.00011 -0.00013 -0.00069 -0.00081 -0.99682 D40 -3.11991 -0.00004 -0.00188 0.00092 -0.00093 -3.12084 D41 -1.04685 0.00000 0.00297 0.00097 0.00395 -1.04290 D42 -3.07914 -0.00012 0.00278 -0.00177 0.00103 -3.07811 D43 1.08015 -0.00006 0.00103 -0.00016 0.00090 1.08105 D44 0.94764 -0.00020 0.00155 -0.00413 -0.00260 0.94504 D45 3.10948 -0.00043 -0.01064 -0.00461 -0.01513 3.09435 D46 -1.09810 0.00033 -0.00229 0.00127 -0.00103 -1.09913 D47 3.10195 0.00000 0.00087 0.00089 0.00173 3.10368 D48 -1.01939 -0.00024 -0.01132 0.00041 -0.01080 -1.03020 D49 1.05621 0.00053 -0.00297 0.00630 0.00330 1.05951 D50 -1.08240 -0.00008 -0.00184 0.00059 -0.00128 -1.08368 D51 1.07945 -0.00031 -0.01403 0.00011 -0.01382 1.06563 D52 -3.12814 0.00045 -0.00567 0.00599 0.00028 -3.12786 D53 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D54 2.10615 -0.00021 0.00058 -0.00321 -0.00264 2.10351 D55 -2.11429 0.00015 0.00325 0.00142 0.00467 -2.10962 D56 2.11433 -0.00015 -0.00325 -0.00144 -0.00469 2.10965 D57 -2.06272 -0.00036 -0.00267 -0.00464 -0.00732 -2.07005 D58 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00002 D59 -2.10611 0.00021 -0.00058 0.00319 0.00263 -2.10348 D60 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00002 D61 2.06277 0.00036 0.00267 0.00462 0.00731 2.07008 D62 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D63 2.13300 -0.00033 -0.01342 0.00084 -0.01251 2.12049 D64 -2.13884 0.00013 -0.00727 0.00746 0.00021 -2.13863 D65 -2.13295 0.00033 0.01342 -0.00086 0.01249 -2.12046 D66 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00002 D67 2.01137 0.00046 0.00615 0.00661 0.01271 2.02408 D68 2.13890 -0.00013 0.00727 -0.00748 -0.00023 2.13867 D69 -2.01131 -0.00046 -0.00615 -0.00663 -0.01273 -2.02404 D70 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00002 D71 1.84467 0.00018 0.00529 -0.00020 0.00510 1.84977 D72 -0.24504 0.00013 0.00242 0.00191 0.00428 -0.24076 D73 -2.32964 0.00029 0.00491 0.00168 0.00673 -2.32290 D74 -1.84472 -0.00018 -0.00529 0.00021 -0.00508 -1.84980 D75 0.24498 -0.00013 -0.00242 -0.00189 -0.00426 0.24072 D76 2.32958 -0.00029 -0.00490 -0.00166 -0.00672 2.32287 D77 -0.40862 0.00004 0.00290 0.00299 0.00587 -0.40275 D78 1.69201 0.00109 0.00811 0.01013 0.01831 1.71032 D79 -2.44803 -0.00119 -0.00395 -0.00747 -0.01154 -2.45957 D80 0.40864 -0.00004 -0.00290 -0.00300 -0.00588 0.40276 D81 -1.69199 -0.00109 -0.00812 -0.01014 -0.01832 -1.71030 D82 2.44805 0.00119 0.00395 0.00746 0.01153 2.45958 Item Value Threshold Converged? Maximum Force 0.005068 0.000450 NO RMS Force 0.000916 0.000300 NO Maximum Displacement 0.029434 0.001800 NO RMS Displacement 0.007203 0.001200 NO Predicted change in Energy=-3.565359D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.362489 1.314202 0.016981 2 1 0 2.431413 1.925524 0.913419 3 6 0 2.362480 -0.023996 0.016953 4 1 0 2.431397 -0.635357 0.913364 5 6 0 2.255043 -0.649168 -1.355960 6 1 0 2.274830 -1.741590 -1.322088 7 6 0 2.255057 1.939434 -1.355904 8 1 0 2.274857 3.031855 -1.321987 9 6 0 0.947203 1.423526 -2.024441 10 1 0 0.879284 1.814625 -3.047356 11 1 0 0.085769 1.816811 -1.477650 12 6 0 0.947200 -0.133217 -2.024484 13 1 0 0.085755 -0.526529 -1.477729 14 1 0 0.879295 -0.524258 -3.047422 15 6 0 3.417659 1.420883 -2.235659 16 6 0 3.417658 -0.130592 -2.235683 17 1 0 3.318171 1.832491 -3.246529 18 1 0 3.318188 -0.542170 -3.246567 19 8 0 4.710747 -0.498898 -1.756061 20 8 0 4.710760 1.789170 -1.756056 21 6 0 5.318565 0.645132 -1.189392 22 1 0 5.197691 0.645128 -0.097816 23 1 0 6.382022 0.645128 -1.451859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087229 0.000000 3 C 1.338198 2.146866 0.000000 4 H 2.146866 2.560881 1.087228 0.000000 5 C 2.398194 3.436601 1.512373 2.276208 0.000000 6 H 3.337463 4.297643 2.179643 2.499103 1.093126 7 C 1.512373 2.276208 2.398194 3.436601 2.588603 8 H 2.179643 2.499103 3.337463 4.297644 3.681233 9 C 2.486441 3.329550 2.874999 3.882336 2.540349 10 H 3.441000 4.255484 3.869158 4.909050 3.289956 11 H 2.769475 3.351279 3.287221 4.151150 3.286580 12 C 2.875004 3.882342 2.486445 3.329555 1.556786 13 H 3.287243 4.151176 2.769493 3.351299 2.176161 14 H 3.869156 4.909050 3.441002 4.255490 2.183879 15 C 2.489810 3.338269 2.876689 3.888082 2.531928 16 C 2.876683 3.888076 2.489805 3.338262 1.547419 17 H 3.439833 4.254429 3.874300 4.917454 3.295926 18 H 3.874303 4.917455 3.439831 4.254422 2.171663 19 O 3.456201 4.266065 2.980514 3.512818 2.492619 20 O 2.980542 3.512850 3.456233 4.266103 3.483693 21 C 3.262112 3.794320 3.262121 3.794335 3.329884 22 H 2.915341 3.211589 2.915360 3.211621 3.452146 23 H 4.331489 4.779254 4.331495 4.779264 4.326241 6 7 8 9 10 6 H 0.000000 7 C 3.681233 0.000000 8 H 4.773445 1.093126 0.000000 9 C 3.503406 1.556787 2.200643 0.000000 10 H 4.191749 2.183881 2.531042 1.097236 0.000000 11 H 4.180718 2.176159 2.508519 1.093491 1.758877 12 C 2.200642 2.540349 3.503406 1.556743 2.201128 13 H 2.508514 3.286592 4.180732 2.200841 2.928211 14 H 2.531045 3.289945 4.191737 2.201128 2.338883 15 C 3.484524 1.547420 2.176241 2.479470 2.693925 16 C 2.176241 2.531928 3.484524 2.926269 3.299398 17 H 4.191192 2.171661 2.496165 2.698562 2.447071 18 H 2.496162 3.295939 4.191205 3.313475 3.397413 19 O 2.768811 3.483677 4.311403 4.234620 4.658320 20 O 4.311422 2.492625 2.768809 3.790790 4.043305 21 C 3.870191 3.329869 3.870166 4.517965 4.952470 22 H 3.967164 3.452117 3.967117 4.731220 5.358746 23 H 4.752084 4.326231 4.752066 5.520055 5.847518 11 12 13 14 15 11 H 0.000000 12 C 2.200840 0.000000 13 H 2.343340 1.093491 0.000000 14 H 2.928220 1.097236 1.758876 0.000000 15 C 3.439888 2.926259 3.932996 3.299367 0.000000 16 C 3.932998 2.479471 3.439889 2.693915 1.551475 17 H 3.684779 3.313443 4.375173 3.397356 1.095982 18 H 4.375202 2.698576 3.684787 2.447075 2.210295 19 O 5.179811 3.790787 4.633442 4.043301 2.363822 20 O 4.633445 4.234620 5.179826 4.658294 1.427503 21 C 5.370109 4.517969 5.370123 4.952461 2.304324 22 H 5.422963 4.731231 5.422991 5.358749 2.888025 23 H 6.404397 5.520056 6.404407 5.847503 3.162845 16 17 18 19 20 16 C 0.000000 17 H 2.210295 0.000000 18 H 1.095982 2.374661 0.000000 19 O 1.427504 3.097764 2.040271 0.000000 20 O 2.363820 2.040267 3.097745 2.288069 0.000000 21 C 2.304327 3.105352 3.105345 1.413988 1.413987 22 H 2.888033 3.854455 3.854458 2.072604 2.072606 23 H 3.162844 3.744043 3.744027 2.048047 2.048044 21 22 23 21 C 0.000000 22 H 1.098248 0.000000 23 H 1.095368 1.798908 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 -0.629694 0.669076 1.480704 2 1 0 -0.566140 1.280403 2.377535 3 6 0 -0.629702 -0.669122 1.480683 4 1 0 -0.566156 -1.280478 2.377495 5 6 0 -0.728915 -1.294303 0.107156 6 1 0 -0.709331 -2.386725 0.141152 7 6 0 -0.728902 1.294300 0.107196 8 1 0 -0.709305 2.386721 0.141225 9 6 0 -2.032728 0.778387 -0.569159 10 1 0 -2.094519 1.169480 -1.592465 11 1 0 -2.897421 1.171676 -0.027539 12 6 0 -2.032730 -0.778355 -0.569193 13 1 0 -2.897434 -1.171665 -0.027605 14 1 0 -2.094507 -1.169403 -1.592517 15 6 0 0.438949 0.775744 -0.765577 16 6 0 0.438948 -0.775732 -0.765591 17 1 0 0.345517 1.187346 -1.777027 18 1 0 0.345535 -1.187315 -1.777051 19 8 0 1.729142 -1.144034 -0.278231 20 8 0 1.729154 1.144034 -0.278239 21 6 0 2.333554 0.000000 0.292062 22 1 0 2.206145 0.000002 1.382894 23 1 0 3.398565 -0.000005 0.035969 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0388001 1.1642248 1.0614587 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 675.1338085180 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.99D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Exercise2\endo_irc_final_frame_B3l_product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000004 -0.000138 -0.000001 Ang= 0.02 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.585670355 A.U. after 10 cycles NFock= 10 Conv=0.47D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000161026 0.001030254 -0.000225936 2 1 0.000027287 -0.000409710 -0.000182635 3 6 -0.000161388 -0.001030254 -0.000225966 4 1 0.000027260 0.000409689 -0.000182582 5 6 -0.000287184 0.000624321 0.000754508 6 1 0.000008629 -0.000486079 0.000036151 7 6 -0.000287273 -0.000624314 0.000754504 8 1 0.000008576 0.000486097 0.000036187 9 6 0.000020220 -0.000312642 -0.000024855 10 1 -0.000016161 -0.000056615 -0.000164614 11 1 -0.000461838 -0.000083705 0.000175123 12 6 0.000020211 0.000312643 -0.000024875 13 1 -0.000461795 0.000083733 0.000175235 14 1 -0.000016217 0.000056647 -0.000164565 15 6 0.001284481 0.001192710 0.000418415 16 6 0.001284612 -0.001192918 0.000418701 17 1 0.000100933 0.000153557 -0.000575807 18 1 0.000100847 -0.000153600 -0.000575698 19 8 -0.001058349 0.001004858 -0.000148933 20 8 -0.001058502 -0.001004475 -0.000148377 21 6 0.000271383 -0.000000345 -0.000764055 22 1 0.000104035 0.000000138 0.000759107 23 1 0.000711259 0.000000011 -0.000119033 ------------------------------------------------------------------- Cartesian Forces: Max 0.001284612 RMS 0.000528800 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000845873 RMS 0.000256593 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= -3.76D-04 DEPred=-3.57D-04 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 8.57D-02 DXNew= 8.4853D-01 2.5713D-01 Trust test= 1.05D+00 RLast= 8.57D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00366 0.00626 0.01163 0.01272 0.01620 Eigenvalues --- 0.01843 0.01963 0.02914 0.03162 0.03711 Eigenvalues --- 0.04253 0.04478 0.04622 0.04842 0.04889 Eigenvalues --- 0.04941 0.05011 0.05488 0.06542 0.06947 Eigenvalues --- 0.07467 0.07569 0.07740 0.07809 0.08309 Eigenvalues --- 0.08389 0.08821 0.09070 0.09870 0.10130 Eigenvalues --- 0.11744 0.12150 0.12377 0.14940 0.16000 Eigenvalues --- 0.16846 0.18518 0.20518 0.23413 0.24226 Eigenvalues --- 0.25537 0.25599 0.27294 0.27657 0.28067 Eigenvalues --- 0.30092 0.32586 0.32905 0.33014 0.33094 Eigenvalues --- 0.33181 0.33195 0.33357 0.33381 0.33834 Eigenvalues --- 0.34084 0.35495 0.35902 0.36215 0.36488 Eigenvalues --- 0.37868 0.39061 0.51517 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.24374924D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.07015 -0.07015 Iteration 1 RMS(Cart)= 0.00576993 RMS(Int)= 0.00002393 Iteration 2 RMS(Cart)= 0.00002843 RMS(Int)= 0.00000535 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000535 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05456 -0.00038 0.00009 -0.00093 -0.00084 2.05373 R2 2.52883 0.00035 0.00031 0.00052 0.00082 2.52965 R3 2.85797 -0.00049 -0.00014 -0.00170 -0.00184 2.85613 R4 2.05456 -0.00038 0.00009 -0.00093 -0.00084 2.05373 R5 2.85797 -0.00049 -0.00014 -0.00170 -0.00184 2.85613 R6 2.06571 0.00049 -0.00002 0.00127 0.00124 2.06695 R7 2.94190 0.00045 -0.00002 0.00166 0.00164 2.94354 R8 2.92420 0.00085 -0.00007 0.00329 0.00322 2.92742 R9 2.06571 0.00049 -0.00002 0.00127 0.00124 2.06695 R10 2.94190 0.00045 -0.00002 0.00166 0.00164 2.94354 R11 2.92420 0.00085 -0.00007 0.00329 0.00322 2.92742 R12 2.07348 0.00014 -0.00008 0.00033 0.00025 2.07372 R13 2.06640 0.00042 -0.00021 0.00114 0.00093 2.06733 R14 2.94182 -0.00027 0.00036 -0.00129 -0.00093 2.94089 R15 2.06640 0.00042 -0.00021 0.00114 0.00093 2.06733 R16 2.07348 0.00014 -0.00008 0.00032 0.00025 2.07372 R17 2.93186 0.00063 0.00018 0.00268 0.00285 2.93472 R18 2.07111 0.00058 0.00007 0.00162 0.00169 2.07280 R19 2.69759 -0.00071 -0.00111 -0.00206 -0.00317 2.69442 R20 2.07111 0.00058 0.00007 0.00162 0.00169 2.07280 R21 2.69759 -0.00071 -0.00111 -0.00206 -0.00317 2.69442 R22 2.67205 -0.00006 -0.00106 -0.00050 -0.00155 2.67049 R23 2.67205 -0.00006 -0.00106 -0.00050 -0.00155 2.67049 R24 2.07539 0.00074 0.00051 0.00221 0.00272 2.07810 R25 2.06994 0.00072 0.00034 0.00211 0.00245 2.07239 A1 2.16795 -0.00028 -0.00090 -0.00194 -0.00284 2.16511 A2 2.11826 0.00021 0.00077 0.00184 0.00262 2.12088 A3 1.99697 0.00007 0.00013 0.00010 0.00023 1.99720 A4 2.16795 -0.00028 -0.00090 -0.00194 -0.00284 2.16511 A5 1.99697 0.00007 0.00013 0.00010 0.00023 1.99720 A6 2.11826 0.00021 0.00077 0.00184 0.00262 2.12088 A7 1.96459 0.00001 0.00022 -0.00035 -0.00013 1.96446 A8 1.88863 -0.00017 0.00018 -0.00061 -0.00044 1.88819 A9 1.90094 0.00010 -0.00009 0.00045 0.00036 1.90130 A10 1.93876 0.00006 -0.00001 -0.00020 -0.00020 1.93857 A11 1.91657 -0.00010 0.00014 -0.00033 -0.00019 1.91638 A12 1.85041 0.00011 -0.00048 0.00114 0.00066 1.85106 A13 1.96459 0.00001 0.00022 -0.00035 -0.00013 1.96446 A14 1.88862 -0.00017 0.00018 -0.00061 -0.00044 1.88819 A15 1.90095 0.00010 -0.00009 0.00045 0.00036 1.90130 A16 1.93876 0.00006 -0.00001 -0.00020 -0.00020 1.93857 A17 1.91657 -0.00010 0.00014 -0.00033 -0.00019 1.91638 A18 1.85041 0.00011 -0.00048 0.00114 0.00066 1.85106 A19 1.91158 0.00000 -0.00027 0.00042 0.00015 1.91173 A20 1.90487 0.00016 -0.00024 0.00208 0.00184 1.90671 A21 1.90859 0.00005 0.00009 -0.00003 0.00006 1.90865 A22 1.86420 0.00004 0.00041 0.00052 0.00092 1.86512 A23 1.93522 -0.00003 -0.00008 -0.00095 -0.00103 1.93419 A24 1.93871 -0.00022 0.00008 -0.00196 -0.00188 1.93684 A25 1.90859 0.00005 0.00009 -0.00003 0.00006 1.90865 A26 1.90487 0.00016 -0.00024 0.00208 0.00184 1.90671 A27 1.91158 0.00000 -0.00027 0.00042 0.00015 1.91173 A28 1.93871 -0.00022 0.00008 -0.00196 -0.00188 1.93684 A29 1.93522 -0.00003 -0.00008 -0.00095 -0.00103 1.93419 A30 1.86420 0.00004 0.00041 0.00052 0.00093 1.86512 A31 1.91252 -0.00016 0.00013 -0.00095 -0.00082 1.91170 A32 1.90744 0.00001 -0.00049 0.00027 -0.00023 1.90722 A33 1.98571 0.00045 0.00001 0.00327 0.00328 1.98899 A34 1.95578 0.00007 -0.00051 -0.00088 -0.00139 1.95439 A35 1.83175 -0.00026 -0.00016 -0.00083 -0.00100 1.83074 A36 1.87048 -0.00010 0.00104 -0.00090 0.00014 1.87062 A37 1.91252 -0.00016 0.00013 -0.00095 -0.00082 1.91170 A38 1.90745 0.00001 -0.00049 0.00027 -0.00023 1.90722 A39 1.98570 0.00045 0.00001 0.00327 0.00328 1.98899 A40 1.95578 0.00007 -0.00051 -0.00088 -0.00139 1.95439 A41 1.83175 -0.00026 -0.00016 -0.00083 -0.00100 1.83074 A42 1.87048 -0.00010 0.00104 -0.00090 0.00014 1.87063 A43 1.89155 0.00064 0.00012 0.00447 0.00456 1.89612 A44 1.89155 0.00064 0.00012 0.00447 0.00456 1.89611 A45 1.88518 -0.00064 0.00030 -0.00122 -0.00095 1.88423 A46 1.92945 0.00011 0.00038 0.00007 0.00046 1.92990 A47 1.89791 0.00027 0.00062 0.00143 0.00205 1.89995 A48 1.92945 0.00011 0.00038 0.00007 0.00045 1.92990 A49 1.89790 0.00027 0.00062 0.00143 0.00205 1.89995 A50 1.92305 -0.00013 -0.00220 -0.00172 -0.00392 1.91913 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14023 -0.00001 0.00005 0.00141 0.00146 -3.14149 D3 -3.14023 0.00001 -0.00005 -0.00141 -0.00146 3.14150 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.01825 -0.00002 -0.00011 -0.00186 -0.00197 0.01628 D6 -2.13104 0.00002 -0.00038 -0.00094 -0.00132 -2.13236 D7 2.14806 -0.00007 0.00014 -0.00219 -0.00205 2.14601 D8 -3.12466 -0.00003 -0.00007 -0.00049 -0.00056 -3.12522 D9 1.00923 0.00001 -0.00033 0.00042 0.00009 1.00933 D10 -0.99485 -0.00008 0.00019 -0.00083 -0.00064 -0.99549 D11 3.12466 0.00003 0.00007 0.00049 0.00056 3.12522 D12 -1.00923 -0.00001 0.00033 -0.00043 -0.00009 -1.00933 D13 0.99485 0.00008 -0.00019 0.00082 0.00063 0.99549 D14 -0.01825 0.00002 0.00011 0.00186 0.00197 -0.01628 D15 2.13104 -0.00002 0.00038 0.00094 0.00132 2.13236 D16 -2.14806 0.00007 -0.00014 0.00219 0.00205 -2.14601 D17 0.95597 -0.00001 -0.00033 0.00030 -0.00003 0.95594 D18 -1.16806 0.00013 -0.00034 0.00142 0.00109 -1.16698 D19 3.07992 -0.00001 -0.00054 -0.00062 -0.00117 3.07875 D20 3.12083 -0.00008 0.00007 -0.00069 -0.00063 3.12020 D21 0.99680 0.00006 0.00006 0.00043 0.00049 0.99729 D22 -1.03841 -0.00008 -0.00015 -0.00162 -0.00176 -1.04017 D23 -1.08106 -0.00010 -0.00006 -0.00050 -0.00057 -1.08163 D24 3.07809 0.00004 -0.00007 0.00062 0.00055 3.07864 D25 1.04289 -0.00010 -0.00028 -0.00143 -0.00171 1.04118 D26 -0.94506 0.00005 0.00018 -0.00021 -0.00002 -0.94508 D27 -3.09437 0.00007 0.00106 0.00133 0.00239 -3.09198 D28 1.09911 -0.00010 0.00007 0.00015 0.00021 1.09932 D29 -3.10370 0.00004 -0.00012 0.00015 0.00003 -3.10367 D30 1.03018 0.00005 0.00076 0.00168 0.00244 1.03262 D31 -1.05953 -0.00012 -0.00023 0.00050 0.00027 -1.05926 D32 1.08366 -0.00004 0.00009 -0.00010 -0.00001 1.08365 D33 -1.06565 -0.00003 0.00097 0.00143 0.00240 -1.06325 D34 3.12783 -0.00020 -0.00002 0.00025 0.00022 3.12806 D35 -3.07994 0.00001 0.00054 0.00063 0.00118 -3.07876 D36 1.16804 -0.00013 0.00034 -0.00142 -0.00108 1.16696 D37 -0.95599 0.00001 0.00033 -0.00029 0.00004 -0.95595 D38 1.03839 0.00008 0.00015 0.00162 0.00177 1.04016 D39 -0.99682 -0.00006 -0.00006 -0.00042 -0.00048 -0.99730 D40 -3.12084 0.00008 -0.00007 0.00070 0.00063 -3.12021 D41 -1.04290 0.00010 0.00028 0.00144 0.00171 -1.04119 D42 -3.07811 -0.00004 0.00007 -0.00061 -0.00054 -3.07865 D43 1.08105 0.00010 0.00006 0.00051 0.00058 1.08162 D44 0.94504 -0.00005 -0.00018 0.00021 0.00003 0.94507 D45 3.09435 -0.00007 -0.00106 -0.00132 -0.00238 3.09197 D46 -1.09913 0.00010 -0.00007 -0.00014 -0.00021 -1.09934 D47 3.10368 -0.00004 0.00012 -0.00014 -0.00003 3.10366 D48 -1.03020 -0.00005 -0.00076 -0.00168 -0.00243 -1.03263 D49 1.05951 0.00012 0.00023 -0.00050 -0.00026 1.05925 D50 -1.08368 0.00004 -0.00009 0.00011 0.00002 -1.08366 D51 1.06563 0.00003 -0.00097 -0.00142 -0.00239 1.06323 D52 -3.12786 0.00020 0.00002 -0.00024 -0.00022 -3.12807 D53 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 D54 2.10351 0.00009 -0.00019 0.00132 0.00114 2.10464 D55 -2.10962 -0.00002 0.00033 0.00009 0.00042 -2.10919 D56 2.10965 0.00002 -0.00033 -0.00011 -0.00043 2.10921 D57 -2.07005 0.00011 -0.00051 0.00122 0.00071 -2.06934 D58 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D59 -2.10348 -0.00009 0.00018 -0.00134 -0.00115 -2.10463 D60 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D61 2.07008 -0.00011 0.00051 -0.00124 -0.00072 2.06936 D62 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D63 2.12049 -0.00005 -0.00088 -0.00090 -0.00178 2.11871 D64 -2.13863 -0.00029 0.00001 -0.00290 -0.00288 -2.14151 D65 -2.12046 0.00005 0.00088 0.00089 0.00177 -2.11869 D66 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D67 2.02408 -0.00024 0.00089 -0.00200 -0.00111 2.02298 D68 2.13867 0.00029 -0.00002 0.00288 0.00287 2.14153 D69 -2.02404 0.00024 -0.00089 0.00198 0.00109 -2.02295 D70 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D71 1.84977 -0.00005 0.00036 0.00747 0.00784 1.85760 D72 -0.24076 0.00007 0.00030 0.00736 0.00767 -0.23309 D73 -2.32290 0.00017 0.00047 0.00922 0.00971 -2.31320 D74 -1.84980 0.00005 -0.00036 -0.00746 -0.00783 -1.85763 D75 0.24072 -0.00007 -0.00030 -0.00735 -0.00766 0.23306 D76 2.32287 -0.00017 -0.00047 -0.00921 -0.00970 2.31317 D77 -0.40275 0.00028 0.00041 0.01302 0.01343 -0.38932 D78 1.71032 0.00008 0.00128 0.01238 0.01366 1.72398 D79 -2.45957 0.00016 -0.00081 0.01122 0.01041 -2.44916 D80 0.40276 -0.00028 -0.00041 -0.01303 -0.01344 0.38933 D81 -1.71030 -0.00008 -0.00128 -0.01238 -0.01367 -1.72397 D82 2.45958 -0.00016 0.00081 -0.01122 -0.01041 2.44917 Item Value Threshold Converged? Maximum Force 0.000846 0.000450 NO RMS Force 0.000257 0.000300 YES Maximum Displacement 0.045419 0.001800 NO RMS Displacement 0.005769 0.001200 NO Predicted change in Energy=-3.113708D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.356221 1.314421 0.018355 2 1 0 2.424122 1.922935 0.916243 3 6 0 2.356213 -0.024213 0.018327 4 1 0 2.424107 -0.632766 0.916189 5 6 0 2.252582 -0.649298 -1.353844 6 1 0 2.271760 -1.742372 -1.319460 7 6 0 2.252594 1.939565 -1.353790 8 1 0 2.271782 3.032637 -1.319360 9 6 0 0.945615 1.423279 -2.025764 10 1 0 0.880511 1.813365 -3.049388 11 1 0 0.081261 1.814827 -1.481354 12 6 0 0.945611 -0.132972 -2.025802 13 1 0 0.081249 -0.524543 -1.481420 14 1 0 0.880514 -0.523007 -3.049446 15 6 0 3.419202 1.421640 -2.231605 16 6 0 3.419200 -0.131346 -2.231631 17 1 0 3.320529 1.832171 -3.243961 18 1 0 3.320538 -0.541842 -3.244002 19 8 0 4.711196 -0.497837 -1.752658 20 8 0 4.711206 1.788110 -1.752639 21 6 0 5.326951 0.645130 -1.194529 22 1 0 5.221726 0.645120 -0.099889 23 1 0 6.388841 0.645129 -1.468500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086785 0.000000 3 C 1.338634 2.145285 0.000000 4 H 2.145285 2.555700 1.086785 0.000000 5 C 2.397887 3.434982 1.511398 2.276564 0.000000 6 H 3.337793 4.296051 2.179192 2.500513 1.093783 7 C 1.511398 2.276565 2.397887 3.434982 2.588863 8 H 2.179192 2.500513 3.337794 4.296051 3.682147 9 C 2.485977 3.330321 2.874600 3.881796 2.540711 10 H 3.440598 4.256873 3.868497 4.908365 3.289705 11 H 2.770375 3.353976 3.287327 4.150645 3.286762 12 C 2.874603 3.881800 2.485979 3.330324 1.557656 13 H 3.287341 4.150661 2.770384 3.353987 2.178652 14 H 3.868496 4.908365 3.440598 4.256876 2.184854 15 C 2.490732 3.339225 2.877956 3.888367 2.533820 16 C 2.877951 3.888362 2.490729 3.339221 1.549122 17 H 3.441026 4.256651 3.875383 4.917960 3.297080 18 H 3.875384 4.917960 3.441026 4.256647 2.173654 19 O 3.459288 4.267772 2.984402 3.517346 2.495350 20 O 2.984419 3.517366 3.459311 4.267798 3.484943 21 C 3.277846 3.809798 3.277854 3.809809 3.339561 22 H 2.945007 3.239125 2.945021 3.239148 3.473289 23 H 4.349795 4.799874 4.349801 4.799882 4.335588 6 7 8 9 10 6 H 0.000000 7 C 3.682147 0.000000 8 H 4.775009 1.093783 0.000000 9 C 3.504122 1.557657 2.201763 0.000000 10 H 4.191837 2.184856 2.532836 1.097366 0.000000 11 H 4.180689 2.178651 2.511511 1.093984 1.759981 12 C 2.201763 2.540711 3.504122 1.556251 2.200044 13 H 2.511509 3.286770 4.180697 2.199420 2.926287 14 H 2.532838 3.289699 4.191829 2.200044 2.336373 15 C 3.487062 1.549122 2.178090 2.482137 2.695769 16 C 2.178090 2.533820 3.487061 2.928798 3.300844 17 H 4.192968 2.173652 2.499015 2.700261 2.447836 18 H 2.499014 3.297088 4.192975 3.314523 3.396853 19 O 2.772611 3.484931 4.313089 4.236139 4.658038 20 O 4.313101 2.495354 2.772610 3.793069 4.044308 21 C 3.879428 3.339550 3.879411 4.526872 4.957430 22 H 3.986197 3.473269 3.986166 4.753909 5.376848 23 H 4.761589 4.335581 4.761577 5.526733 5.848563 11 12 13 14 15 11 H 0.000000 12 C 2.199419 0.000000 13 H 2.339370 1.093984 0.000000 14 H 2.926293 1.097366 1.759981 0.000000 15 C 3.443737 2.928792 3.936030 3.300826 0.000000 16 C 3.936031 2.482138 3.443738 2.695764 1.552985 17 H 3.687810 3.314503 4.376480 3.396818 1.096876 18 H 4.376498 2.700271 3.687816 2.447840 2.211322 19 O 5.182501 3.793068 4.637962 4.044307 2.362843 20 O 4.637963 4.236140 5.182511 4.658023 1.425827 21 C 5.382167 4.526875 5.382177 4.957425 2.306079 22 H 5.449866 4.753917 5.449885 5.376851 2.897635 23 H 6.415133 5.526733 6.415140 5.848556 3.162919 16 17 18 19 20 16 C 0.000000 17 H 2.211322 0.000000 18 H 1.096876 2.374014 0.000000 19 O 1.425828 3.096268 2.039602 0.000000 20 O 2.362843 2.039599 3.096256 2.285947 0.000000 21 C 2.306081 3.104025 3.104020 1.413165 1.413164 22 H 2.897641 3.861195 3.861197 2.073315 2.073316 23 H 3.162919 3.738432 3.738422 2.049783 2.049781 21 22 23 21 C 0.000000 22 H 1.099685 0.000000 23 H 1.096664 1.798681 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 -0.636752 0.669300 1.480467 2 1 0 -0.575001 1.277823 2.378793 3 6 0 -0.636759 -0.669333 1.480453 4 1 0 -0.575013 -1.277877 2.378765 5 6 0 -0.730991 -1.294432 0.107610 6 1 0 -0.712049 -2.387506 0.142136 7 6 0 -0.730981 1.294430 0.107639 8 1 0 -0.712030 2.387503 0.142188 9 6 0 -2.033328 0.778137 -0.573263 10 1 0 -2.091423 1.168213 -1.597313 11 1 0 -2.901390 1.169690 -0.034788 12 6 0 -2.033331 -0.778114 -0.573286 13 1 0 -2.901400 -1.169680 -0.034831 14 1 0 -2.091417 -1.168160 -1.597348 15 6 0 0.441610 0.776497 -0.762163 16 6 0 0.441609 -0.776488 -0.762173 17 1 0 0.349870 1.187019 -1.775175 18 1 0 0.349881 -1.186995 -1.775192 19 8 0 1.730295 -1.142974 -0.274361 20 8 0 1.730304 1.142973 -0.274366 21 6 0 2.342213 -0.000001 0.287959 22 1 0 2.229496 0.000000 1.381852 23 1 0 3.405955 -0.000004 0.021266 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0401229 1.1612030 1.0588837 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.8119363571 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.02D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Exercise2\endo_irc_final_frame_B3l_product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000002 0.000691 0.000000 Ang= 0.08 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.585701017 A.U. after 10 cycles NFock= 10 Conv=0.35D-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 0.000130864 0.000139947 -0.000073834 2 1 -0.000003277 -0.000024586 -0.000076566 3 6 0.000130899 -0.000139901 -0.000073829 4 1 -0.000003285 0.000024589 -0.000076546 5 6 -0.000091045 -0.000002513 0.000342832 6 1 -0.000005213 -0.000089838 -0.000029088 7 6 -0.000091060 0.000002542 0.000342817 8 1 -0.000005239 0.000089839 -0.000029054 9 6 0.000250123 -0.000136902 -0.000058946 10 1 -0.000038947 0.000046465 -0.000024519 11 1 -0.000019206 0.000070063 0.000044276 12 6 0.000250136 0.000136905 -0.000059084 13 1 -0.000019149 -0.000070060 0.000044348 14 1 -0.000039016 -0.000046435 -0.000024527 15 6 0.000250629 0.000268048 -0.000239211 16 6 0.000250705 -0.000268105 -0.000239060 17 1 0.000015820 0.000036094 -0.000066565 18 1 0.000015773 -0.000036174 -0.000066477 19 8 -0.000520700 -0.000199986 0.000155216 20 8 -0.000520906 0.000200184 0.000155508 21 6 0.000235523 -0.000000147 0.000267612 22 1 -0.000110070 0.000000031 0.000057585 23 1 -0.000063360 -0.000000059 -0.000272891 ------------------------------------------------------------------- Cartesian Forces: Max 0.000520906 RMS 0.000163609 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000389438 RMS 0.000088605 Search for a local minimum. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.07D-05 DEPred=-3.11D-05 R= 9.85D-01 TightC=F SS= 1.41D+00 RLast= 4.16D-02 DXNew= 8.4853D-01 1.2466D-01 Trust test= 9.85D-01 RLast= 4.16D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00366 0.00626 0.01054 0.01165 0.01621 Eigenvalues --- 0.01839 0.01966 0.03039 0.03160 0.03711 Eigenvalues --- 0.04257 0.04479 0.04608 0.04833 0.04886 Eigenvalues --- 0.04944 0.05006 0.05552 0.06534 0.06860 Eigenvalues --- 0.07468 0.07565 0.07737 0.07810 0.08234 Eigenvalues --- 0.08376 0.08836 0.09661 0.10132 0.10201 Eigenvalues --- 0.11745 0.12148 0.12403 0.15059 0.16000 Eigenvalues --- 0.16866 0.18519 0.21743 0.23611 0.24235 Eigenvalues --- 0.25346 0.25538 0.27290 0.28069 0.28747 Eigenvalues --- 0.29838 0.32515 0.32905 0.33014 0.33088 Eigenvalues --- 0.33192 0.33195 0.33347 0.33381 0.33759 Eigenvalues --- 0.33924 0.34910 0.35921 0.36215 0.36249 Eigenvalues --- 0.37306 0.39088 0.51349 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-3.00186815D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.98033 0.03868 -0.01901 Iteration 1 RMS(Cart)= 0.00124695 RMS(Int)= 0.00000209 Iteration 2 RMS(Cart)= 0.00000250 RMS(Int)= 0.00000075 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000075 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05373 -0.00008 0.00004 -0.00030 -0.00026 2.05347 R2 2.52965 0.00013 0.00007 0.00019 0.00025 2.52991 R3 2.85613 -0.00012 0.00000 -0.00064 -0.00064 2.85549 R4 2.05373 -0.00008 0.00004 -0.00030 -0.00026 2.05347 R5 2.85613 -0.00012 0.00000 -0.00064 -0.00064 2.85549 R6 2.06695 0.00009 -0.00003 0.00035 0.00032 2.06727 R7 2.94354 -0.00011 -0.00004 -0.00024 -0.00028 2.94326 R8 2.92742 -0.00010 -0.00008 0.00027 0.00019 2.92760 R9 2.06695 0.00009 -0.00003 0.00035 0.00032 2.06727 R10 2.94354 -0.00011 -0.00004 -0.00024 -0.00028 2.94327 R11 2.92742 -0.00010 -0.00008 0.00027 0.00019 2.92760 R12 2.07372 0.00004 -0.00003 0.00015 0.00012 2.07384 R13 2.06733 0.00006 -0.00008 0.00032 0.00024 2.06757 R14 2.94089 0.00007 0.00011 -0.00035 -0.00023 2.94065 R15 2.06733 0.00006 -0.00008 0.00032 0.00024 2.06757 R16 2.07372 0.00004 -0.00003 0.00015 0.00012 2.07384 R17 2.93472 0.00026 -0.00001 0.00178 0.00178 2.93649 R18 2.07280 0.00007 -0.00001 0.00037 0.00036 2.07315 R19 2.69442 -0.00039 -0.00024 -0.00112 -0.00136 2.69306 R20 2.07280 0.00007 -0.00001 0.00037 0.00036 2.07315 R21 2.69442 -0.00039 -0.00024 -0.00113 -0.00136 2.69306 R22 2.67049 0.00021 -0.00026 0.00042 0.00016 2.67066 R23 2.67049 0.00021 -0.00026 0.00042 0.00016 2.67066 R24 2.07810 0.00007 0.00008 0.00042 0.00050 2.07861 R25 2.07239 0.00001 0.00004 0.00025 0.00029 2.07269 A1 2.16511 0.00001 -0.00019 -0.00023 -0.00042 2.16469 A2 2.12088 -0.00004 0.00016 0.00004 0.00020 2.12107 A3 1.99720 0.00003 0.00003 0.00019 0.00022 1.99742 A4 2.16511 0.00001 -0.00019 -0.00023 -0.00042 2.16469 A5 1.99720 0.00003 0.00003 0.00019 0.00022 1.99742 A6 2.12088 -0.00004 0.00016 0.00004 0.00020 2.12107 A7 1.96446 0.00001 0.00006 0.00027 0.00033 1.96479 A8 1.88819 0.00005 0.00006 0.00069 0.00075 1.88894 A9 1.90130 -0.00006 -0.00003 -0.00081 -0.00085 1.90046 A10 1.93857 0.00003 0.00000 -0.00002 -0.00002 1.93855 A11 1.91638 0.00001 0.00004 -0.00010 -0.00006 1.91632 A12 1.85106 -0.00005 -0.00014 -0.00006 -0.00020 1.85087 A13 1.96446 0.00001 0.00006 0.00027 0.00033 1.96479 A14 1.88819 0.00005 0.00006 0.00069 0.00075 1.88894 A15 1.90130 -0.00006 -0.00003 -0.00081 -0.00085 1.90046 A16 1.93857 0.00003 0.00000 -0.00002 -0.00002 1.93855 A17 1.91638 0.00001 0.00004 -0.00010 -0.00006 1.91632 A18 1.85106 -0.00005 -0.00014 -0.00006 -0.00020 1.85086 A19 1.91173 0.00000 -0.00008 0.00024 0.00017 1.91190 A20 1.90671 -0.00006 -0.00010 -0.00029 -0.00039 1.90632 A21 1.90865 0.00003 0.00002 0.00021 0.00023 1.90888 A22 1.86512 -0.00001 0.00009 -0.00026 -0.00017 1.86496 A23 1.93419 0.00003 0.00000 0.00020 0.00020 1.93440 A24 1.93684 0.00000 0.00006 -0.00012 -0.00006 1.93678 A25 1.90865 0.00003 0.00002 0.00021 0.00023 1.90888 A26 1.90671 -0.00006 -0.00010 -0.00029 -0.00039 1.90632 A27 1.91173 0.00000 -0.00008 0.00024 0.00017 1.91190 A28 1.93684 0.00000 0.00006 -0.00012 -0.00006 1.93678 A29 1.93419 0.00003 0.00000 0.00020 0.00020 1.93440 A30 1.86512 -0.00001 0.00009 -0.00026 -0.00017 1.86495 A31 1.91170 0.00000 0.00005 -0.00024 -0.00018 1.91152 A32 1.90722 0.00010 -0.00013 0.00092 0.00079 1.90801 A33 1.98899 -0.00024 -0.00006 -0.00200 -0.00207 1.98693 A34 1.95439 -0.00002 -0.00011 0.00062 0.00051 1.95490 A35 1.83074 0.00008 -0.00002 0.00006 0.00003 1.83078 A36 1.87062 0.00007 0.00028 0.00062 0.00090 1.87152 A37 1.91170 0.00000 0.00005 -0.00024 -0.00019 1.91152 A38 1.90722 0.00010 -0.00013 0.00092 0.00079 1.90801 A39 1.98899 -0.00024 -0.00006 -0.00200 -0.00206 1.98692 A40 1.95439 -0.00002 -0.00011 0.00062 0.00051 1.95490 A41 1.83074 0.00008 -0.00002 0.00006 0.00003 1.83078 A42 1.87063 0.00007 0.00028 0.00062 0.00090 1.87153 A43 1.89612 -0.00013 -0.00006 0.00092 0.00086 1.89697 A44 1.89611 -0.00013 -0.00006 0.00092 0.00086 1.89697 A45 1.88423 0.00010 0.00010 0.00053 0.00063 1.88486 A46 1.92990 -0.00005 0.00009 -0.00012 -0.00003 1.92988 A47 1.89995 -0.00010 0.00013 -0.00088 -0.00076 1.89920 A48 1.92990 -0.00005 0.00009 -0.00012 -0.00003 1.92988 A49 1.89995 -0.00010 0.00013 -0.00088 -0.00075 1.89919 A50 1.91913 0.00019 -0.00052 0.00142 0.00090 1.92003 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14149 -0.00004 -0.00002 -0.00002 -0.00004 -3.14153 D3 3.14150 0.00004 0.00002 0.00002 0.00004 3.14153 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.01628 0.00002 0.00001 -0.00025 -0.00024 0.01604 D6 -2.13236 -0.00006 -0.00008 -0.00090 -0.00097 -2.13333 D7 2.14601 0.00000 0.00008 -0.00077 -0.00069 2.14532 D8 -3.12522 -0.00002 -0.00001 -0.00027 -0.00028 -3.12550 D9 1.00933 -0.00010 -0.00009 -0.00092 -0.00101 1.00832 D10 -0.99549 -0.00003 0.00006 -0.00079 -0.00073 -0.99622 D11 3.12522 0.00002 0.00001 0.00027 0.00028 3.12550 D12 -1.00933 0.00010 0.00009 0.00092 0.00101 -1.00832 D13 0.99549 0.00003 -0.00006 0.00079 0.00073 0.99622 D14 -0.01628 -0.00002 -0.00001 0.00025 0.00024 -0.01604 D15 2.13236 0.00006 0.00008 0.00090 0.00097 2.13333 D16 -2.14601 0.00000 -0.00008 0.00077 0.00069 -2.14532 D17 0.95594 -0.00009 -0.00009 -0.00083 -0.00092 0.95501 D18 -1.16698 -0.00008 -0.00011 -0.00064 -0.00075 -1.16773 D19 3.07875 -0.00003 -0.00012 -0.00030 -0.00042 3.07833 D20 3.12020 -0.00002 0.00003 -0.00004 -0.00001 3.12019 D21 0.99729 0.00000 0.00001 0.00016 0.00017 0.99745 D22 -1.04017 0.00004 -0.00001 0.00050 0.00050 -1.03968 D23 -1.08163 -0.00002 -0.00001 -0.00020 -0.00021 -1.08184 D24 3.07864 0.00000 -0.00003 0.00000 -0.00003 3.07861 D25 1.04118 0.00004 -0.00004 0.00034 0.00030 1.04148 D26 -0.94508 -0.00001 0.00005 -0.00047 -0.00042 -0.94551 D27 -3.09198 -0.00004 0.00024 -0.00168 -0.00144 -3.09343 D28 1.09932 -0.00005 0.00002 -0.00181 -0.00180 1.09753 D29 -3.10367 0.00000 -0.00003 -0.00020 -0.00024 -3.10390 D30 1.03262 -0.00003 0.00016 -0.00142 -0.00126 1.03136 D31 -1.05926 -0.00004 -0.00007 -0.00154 -0.00161 -1.06087 D32 1.08365 -0.00001 0.00002 -0.00009 -0.00007 1.08358 D33 -1.06325 -0.00004 0.00022 -0.00131 -0.00109 -1.06434 D34 3.12806 -0.00005 -0.00001 -0.00143 -0.00144 3.12661 D35 -3.07876 0.00003 0.00012 0.00030 0.00042 -3.07834 D36 1.16696 0.00008 0.00011 0.00064 0.00076 1.16772 D37 -0.95595 0.00009 0.00009 0.00084 0.00093 -0.95502 D38 1.04016 -0.00004 0.00001 -0.00050 -0.00049 1.03967 D39 -0.99730 0.00000 -0.00001 -0.00016 -0.00016 -0.99746 D40 -3.12021 0.00002 -0.00003 0.00004 0.00001 -3.12020 D41 -1.04119 -0.00004 0.00004 -0.00034 -0.00029 -1.04148 D42 -3.07865 0.00000 0.00003 0.00001 0.00004 -3.07861 D43 1.08162 0.00002 0.00001 0.00020 0.00021 1.08183 D44 0.94507 0.00001 -0.00005 0.00048 0.00043 0.94550 D45 3.09197 0.00004 -0.00024 0.00169 0.00145 3.09342 D46 -1.09934 0.00005 -0.00002 0.00182 0.00180 -1.09754 D47 3.10366 0.00000 0.00003 0.00021 0.00024 3.10390 D48 -1.03263 0.00003 -0.00016 0.00142 0.00126 -1.03137 D49 1.05925 0.00004 0.00007 0.00155 0.00162 1.06086 D50 -1.08366 0.00001 -0.00002 0.00010 0.00007 -1.08359 D51 1.06323 0.00004 -0.00022 0.00131 0.00110 1.06433 D52 -3.12807 0.00005 0.00001 0.00144 0.00145 -3.12662 D53 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D54 2.10464 -0.00005 -0.00007 -0.00030 -0.00037 2.10427 D55 -2.10919 -0.00004 0.00008 -0.00057 -0.00049 -2.10969 D56 2.10921 0.00004 -0.00008 0.00057 0.00048 2.10970 D57 -2.06934 -0.00001 -0.00015 0.00027 0.00011 -2.06922 D58 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D59 -2.10463 0.00005 0.00007 0.00029 0.00037 -2.10426 D60 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D61 2.06936 0.00001 0.00015 -0.00028 -0.00012 2.06923 D62 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D63 2.11871 0.00011 -0.00020 0.00140 0.00120 2.11991 D64 -2.14151 0.00023 0.00006 0.00248 0.00254 -2.13897 D65 -2.11869 -0.00011 0.00020 -0.00141 -0.00121 -2.11990 D66 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D67 2.02298 0.00013 0.00026 0.00107 0.00133 2.02431 D68 2.14153 -0.00023 -0.00006 -0.00249 -0.00255 2.13899 D69 -2.02295 -0.00013 -0.00026 -0.00108 -0.00134 -2.02429 D70 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 D71 1.85760 -0.00004 -0.00006 0.00189 0.00184 1.85944 D72 -0.23309 0.00004 -0.00007 0.00327 0.00320 -0.22989 D73 -2.31320 -0.00002 -0.00006 0.00223 0.00217 -2.31103 D74 -1.85763 0.00004 0.00006 -0.00189 -0.00183 -1.85946 D75 0.23306 -0.00004 0.00007 -0.00326 -0.00319 0.22987 D76 2.31317 0.00002 0.00006 -0.00222 -0.00216 2.31101 D77 -0.38932 0.00005 -0.00015 0.00550 0.00534 -0.38397 D78 1.72398 0.00001 0.00008 0.00561 0.00569 1.72967 D79 -2.44916 0.00016 -0.00042 0.00673 0.00630 -2.44286 D80 0.38933 -0.00005 0.00015 -0.00550 -0.00535 0.38398 D81 -1.72397 -0.00001 -0.00008 -0.00562 -0.00570 -1.72966 D82 2.44917 -0.00016 0.00042 -0.00673 -0.00631 2.44287 Item Value Threshold Converged? Maximum Force 0.000389 0.000450 YES RMS Force 0.000089 0.000300 YES Maximum Displacement 0.005742 0.001800 NO RMS Displacement 0.001247 0.001200 NO Predicted change in Energy=-4.987015D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.357147 1.314489 0.017689 2 1 0 2.425932 1.922549 0.915651 3 6 0 2.357141 -0.024279 0.017661 4 1 0 2.425921 -0.632377 0.915597 5 6 0 2.252157 -0.649530 -1.353957 6 1 0 2.271081 -1.742782 -1.319680 7 6 0 2.252167 1.939799 -1.353903 8 1 0 2.271099 3.033049 -1.319580 9 6 0 0.945615 1.423217 -2.026137 10 1 0 0.880310 1.813533 -3.049731 11 1 0 0.081181 1.814750 -1.481583 12 6 0 0.945611 -0.132911 -2.026173 13 1 0 0.081172 -0.524465 -1.481642 14 1 0 0.880310 -0.523179 -3.049785 15 6 0 3.418996 1.422111 -2.231738 16 6 0 3.418994 -0.131814 -2.231767 17 1 0 3.321629 1.833229 -3.244187 18 1 0 3.321633 -0.542895 -3.244231 19 8 0 4.709067 -0.498168 -1.749661 20 8 0 4.709075 1.788441 -1.749632 21 6 0 5.326103 0.645128 -1.193407 22 1 0 5.224120 0.645113 -0.098194 23 1 0 6.387071 0.645128 -1.471538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086648 0.000000 3 C 1.338768 2.145054 0.000000 4 H 2.145054 2.554926 1.086648 0.000000 5 C 2.397876 3.434663 1.511059 2.276261 0.000000 6 H 3.338094 4.295967 2.179252 2.500688 1.093953 7 C 1.511059 2.276261 2.397876 3.434663 2.589329 8 H 2.179253 2.500688 3.338094 4.295968 3.682788 9 C 2.486257 3.330884 2.874850 3.882084 2.540701 10 H 3.440808 4.257356 3.868782 4.908688 3.290029 11 H 2.770938 3.355027 3.287819 4.151230 3.286656 12 C 2.874852 3.882086 2.486258 3.330886 1.557509 13 H 3.287828 4.151240 2.770944 3.355034 2.178330 14 H 3.868782 4.908688 3.440808 4.257358 2.184894 15 C 2.489785 3.338064 2.877391 3.887524 2.534504 16 C 2.877388 3.887521 2.489783 3.338062 1.549221 17 H 3.440807 4.256113 3.875594 4.917856 3.298611 18 H 3.875595 4.917856 3.440806 4.256111 2.174462 19 O 3.455543 4.263386 2.979858 3.512032 2.493170 20 O 2.979869 3.512045 3.455557 4.263403 3.483779 21 C 3.275592 3.806695 3.275596 3.806701 3.339321 22 H 2.946359 3.238762 2.946367 3.238776 3.476436 23 H 4.348118 4.798031 4.348121 4.798036 4.334453 6 7 8 9 10 6 H 0.000000 7 C 3.682788 0.000000 8 H 4.775831 1.093953 0.000000 9 C 3.504211 1.557509 2.201747 0.000000 10 H 4.192218 2.184895 2.532772 1.097431 0.000000 11 H 4.180659 2.178329 2.511223 1.094113 1.760027 12 C 2.201747 2.540701 3.504211 1.556127 2.200131 13 H 2.511221 3.286660 4.180664 2.199364 2.926390 14 H 2.532773 3.290025 4.192214 2.200131 2.336712 15 C 3.487995 1.549221 2.178261 2.481913 2.695784 16 C 2.178261 2.534504 3.487994 2.928824 3.301266 17 H 4.194667 2.174461 2.499458 2.701333 2.449131 18 H 2.499457 3.298616 4.194672 3.315842 3.398623 19 O 2.770870 3.483771 4.312557 4.234587 4.657630 20 O 4.312564 2.493173 2.770870 3.791237 4.043555 21 C 3.879590 3.339314 3.879580 4.526317 4.957438 22 H 3.989300 3.476424 3.989280 4.756892 5.380099 23 H 4.760940 4.334449 4.760933 5.524713 5.846391 11 12 13 14 15 11 H 0.000000 12 C 2.199364 0.000000 13 H 2.339215 1.094113 0.000000 14 H 2.926393 1.097431 1.760027 0.000000 15 C 3.443532 2.928820 3.936099 3.301255 0.000000 16 C 3.936100 2.481913 3.443533 2.695781 1.553925 17 H 3.688851 3.315830 4.377882 3.398602 1.097064 18 H 4.377893 2.701339 3.688855 2.449134 2.212661 19 O 5.180616 3.791236 4.635724 4.043554 2.363081 20 O 4.635726 4.234588 5.180622 4.657621 1.425107 21 C 5.381475 4.526319 5.381481 4.957435 2.306272 22 H 5.452673 4.756897 5.452684 5.380101 2.900725 23 H 6.413452 5.524713 6.413456 5.846386 3.160866 16 17 18 19 20 16 C 0.000000 17 H 2.212661 0.000000 18 H 1.097065 2.376124 0.000000 19 O 1.425107 3.097418 2.039783 0.000000 20 O 2.363080 2.039781 3.097411 2.286609 0.000000 21 C 2.306274 3.104062 3.104059 1.413251 1.413250 22 H 2.900729 3.863724 3.863725 2.073575 2.073576 23 H 3.160866 3.735077 3.735070 2.049433 2.049432 21 22 23 21 C 0.000000 22 H 1.099951 0.000000 23 H 1.096818 1.799592 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 -0.633725 0.669374 1.480119 2 1 0 -0.570050 1.277446 2.378449 3 6 0 -0.633729 -0.669395 1.480110 4 1 0 -0.570057 -1.277480 2.378431 5 6 0 -0.730908 -1.294665 0.107925 6 1 0 -0.712178 -2.387916 0.142324 7 6 0 -0.730902 1.294664 0.107943 8 1 0 -0.712167 2.387915 0.142357 9 6 0 -2.033608 0.778071 -0.571705 10 1 0 -2.093090 1.168372 -1.595659 11 1 0 -2.901127 1.169611 -0.032082 12 6 0 -2.033610 -0.778057 -0.571720 13 1 0 -2.901132 -1.169604 -0.032109 14 1 0 -2.093087 -1.168339 -1.595681 15 6 0 0.440903 0.776966 -0.763233 16 6 0 0.440902 -0.776960 -0.763240 17 1 0 0.349296 1.188070 -1.776225 18 1 0 0.349303 -1.188054 -1.776237 19 8 0 1.728213 -1.143304 -0.273799 20 8 0 1.728218 1.143304 -0.273801 21 6 0 2.342074 -0.000001 0.285941 22 1 0 2.233862 0.000000 1.380555 23 1 0 3.404606 -0.000003 0.013849 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0400986 1.1621972 1.0594347 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.9015050041 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.00D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Exercise2\endo_irc_final_frame_B3l_product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000002 -0.000429 0.000000 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.585707276 A.U. after 7 cycles NFock= 7 Conv=0.86D-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 0.000024681 -0.000092668 0.000002973 2 1 0.000011777 0.000043459 -0.000011493 3 6 0.000024618 0.000092695 0.000003001 4 1 0.000011771 -0.000043471 -0.000011483 5 6 -0.000076697 -0.000025777 0.000002237 6 1 0.000004335 0.000021966 -0.000017275 7 6 -0.000076732 0.000025814 0.000002244 8 1 0.000004330 -0.000021976 -0.000017271 9 6 0.000059447 -0.000033994 0.000038905 10 1 -0.000009964 0.000025418 0.000013923 11 1 0.000006971 0.000023168 -0.000015983 12 6 0.000059443 0.000034011 0.000038823 13 1 0.000007000 -0.000023173 -0.000015936 14 1 -0.000009995 -0.000025407 0.000013930 15 6 -0.000019253 -0.000047310 -0.000166944 16 6 -0.000019228 0.000047273 -0.000166843 17 1 0.000001081 -0.000042401 0.000021506 18 1 0.000001062 0.000042341 0.000021561 19 8 -0.000131505 -0.000127999 0.000146328 20 8 -0.000131637 0.000128111 0.000146561 21 6 0.000412229 -0.000000073 0.000181778 22 1 -0.000072879 0.000000033 -0.000132882 23 1 -0.000080854 -0.000000038 -0.000077658 ------------------------------------------------------------------- Cartesian Forces: Max 0.000412229 RMS 0.000082327 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000131969 RMS 0.000032154 Search for a local minimum. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -6.26D-06 DEPred=-4.99D-06 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 1.80D-02 DXNew= 8.4853D-01 5.3963D-02 Trust test= 1.26D+00 RLast= 1.80D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00366 0.00626 0.00730 0.01164 0.01621 Eigenvalues --- 0.01839 0.01963 0.02959 0.03160 0.03710 Eigenvalues --- 0.04255 0.04476 0.04616 0.04852 0.04891 Eigenvalues --- 0.04943 0.05015 0.05466 0.06536 0.06683 Eigenvalues --- 0.07457 0.07566 0.07740 0.07885 0.08383 Eigenvalues --- 0.08481 0.08778 0.09207 0.10140 0.10339 Eigenvalues --- 0.11747 0.12151 0.12550 0.15287 0.16000 Eigenvalues --- 0.16853 0.18523 0.21835 0.23935 0.24233 Eigenvalues --- 0.25538 0.25942 0.27255 0.28070 0.28819 Eigenvalues --- 0.29993 0.32707 0.32905 0.33014 0.33083 Eigenvalues --- 0.33195 0.33198 0.33362 0.33381 0.33864 Eigenvalues --- 0.34501 0.35549 0.35933 0.36215 0.37136 Eigenvalues --- 0.39099 0.39453 0.52139 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-5.31780439D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.39841 -0.35920 -0.06173 0.02252 Iteration 1 RMS(Cart)= 0.00119967 RMS(Int)= 0.00000250 Iteration 2 RMS(Cart)= 0.00000258 RMS(Int)= 0.00000162 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000162 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05347 0.00002 -0.00017 0.00012 -0.00005 2.05342 R2 2.52991 -0.00004 0.00003 0.00002 0.00005 2.52996 R3 2.85549 0.00000 -0.00028 0.00008 -0.00020 2.85528 R4 2.05347 0.00002 -0.00017 0.00012 -0.00005 2.05342 R5 2.85549 0.00000 -0.00028 0.00008 -0.00020 2.85528 R6 2.06727 -0.00002 0.00018 -0.00012 0.00006 2.06733 R7 2.94326 -0.00006 -0.00004 -0.00031 -0.00035 2.94291 R8 2.92760 -0.00001 0.00022 -0.00003 0.00019 2.92780 R9 2.06727 -0.00002 0.00018 -0.00012 0.00006 2.06733 R10 2.94327 -0.00006 -0.00004 -0.00031 -0.00035 2.94291 R11 2.92760 -0.00001 0.00022 -0.00003 0.00019 2.92780 R12 2.07384 0.00000 0.00008 -0.00005 0.00003 2.07388 R13 2.06757 -0.00001 0.00020 -0.00012 0.00008 2.06765 R14 2.94065 0.00001 -0.00024 0.00005 -0.00019 2.94046 R15 2.06757 -0.00001 0.00020 -0.00012 0.00008 2.06765 R16 2.07384 0.00000 0.00008 -0.00005 0.00003 2.07388 R17 2.93649 -0.00006 0.00076 -0.00055 0.00022 2.93671 R18 2.07315 -0.00004 0.00019 -0.00016 0.00003 2.07318 R19 2.69306 0.00005 -0.00031 0.00003 -0.00028 2.69278 R20 2.07315 -0.00004 0.00019 -0.00016 0.00003 2.07318 R21 2.69306 0.00005 -0.00031 0.00003 -0.00029 2.69278 R22 2.67066 0.00013 0.00034 0.00009 0.00043 2.67108 R23 2.67066 0.00013 0.00034 0.00009 0.00043 2.67108 R24 2.07861 -0.00012 0.00014 -0.00038 -0.00024 2.07837 R25 2.07269 -0.00006 0.00010 -0.00013 -0.00003 2.07266 A1 2.16469 0.00004 0.00001 0.00015 0.00016 2.16485 A2 2.12107 -0.00004 -0.00007 -0.00010 -0.00016 2.12091 A3 1.99742 0.00000 0.00006 -0.00005 0.00001 1.99743 A4 2.16469 0.00004 0.00001 0.00015 0.00016 2.16485 A5 1.99742 0.00000 0.00006 -0.00005 0.00001 1.99743 A6 2.12107 -0.00004 -0.00007 -0.00010 -0.00016 2.12091 A7 1.96479 0.00001 0.00005 0.00014 0.00020 1.96498 A8 1.88894 0.00001 0.00022 0.00016 0.00038 1.88932 A9 1.90046 -0.00003 -0.00029 -0.00032 -0.00061 1.89985 A10 1.93855 0.00000 -0.00001 -0.00002 -0.00004 1.93851 A11 1.91632 0.00000 -0.00007 -0.00012 -0.00020 1.91612 A12 1.85087 0.00002 0.00010 0.00016 0.00026 1.85113 A13 1.96479 0.00001 0.00005 0.00014 0.00020 1.96498 A14 1.88894 0.00001 0.00022 0.00016 0.00038 1.88932 A15 1.90046 -0.00003 -0.00029 -0.00032 -0.00061 1.89985 A16 1.93855 0.00000 -0.00001 -0.00002 -0.00004 1.93851 A17 1.91632 0.00000 -0.00007 -0.00012 -0.00020 1.91612 A18 1.85086 0.00002 0.00010 0.00016 0.00026 1.85113 A19 1.91190 -0.00001 0.00016 -0.00026 -0.00010 1.91180 A20 1.90632 -0.00001 -0.00001 -0.00008 -0.00009 1.90623 A21 1.90888 0.00000 0.00007 0.00000 0.00006 1.90895 A22 1.86496 -0.00001 -0.00016 -0.00011 -0.00028 1.86468 A23 1.93440 0.00001 0.00007 0.00017 0.00024 1.93463 A24 1.93678 0.00002 -0.00012 0.00028 0.00015 1.93693 A25 1.90888 0.00000 0.00007 0.00000 0.00006 1.90895 A26 1.90632 -0.00001 -0.00001 -0.00008 -0.00009 1.90623 A27 1.91190 -0.00001 0.00016 -0.00026 -0.00010 1.91180 A28 1.93678 0.00002 -0.00012 0.00028 0.00015 1.93693 A29 1.93440 0.00001 0.00007 0.00017 0.00024 1.93463 A30 1.86495 -0.00001 -0.00016 -0.00011 -0.00028 1.86468 A31 1.91152 0.00000 -0.00015 0.00007 -0.00008 1.91144 A32 1.90801 0.00003 0.00046 0.00003 0.00049 1.90850 A33 1.98693 -0.00007 -0.00070 -0.00048 -0.00118 1.98575 A34 1.95490 -0.00002 0.00031 -0.00038 -0.00007 1.95483 A35 1.83078 0.00003 0.00003 0.00016 0.00018 1.83096 A36 1.87152 0.00003 0.00003 0.00060 0.00063 1.87215 A37 1.91152 0.00000 -0.00015 0.00007 -0.00008 1.91144 A38 1.90801 0.00003 0.00046 0.00003 0.00049 1.90850 A39 1.98692 -0.00007 -0.00070 -0.00048 -0.00118 1.98575 A40 1.95490 -0.00002 0.00031 -0.00038 -0.00007 1.95483 A41 1.83078 0.00003 0.00003 0.00016 0.00018 1.83096 A42 1.87153 0.00003 0.00003 0.00059 0.00062 1.87215 A43 1.89697 0.00001 0.00048 0.00059 0.00107 1.89804 A44 1.89697 0.00001 0.00048 0.00059 0.00107 1.89804 A45 1.88486 -0.00005 0.00012 0.00009 0.00020 1.88506 A46 1.92988 -0.00004 -0.00011 -0.00061 -0.00072 1.92916 A47 1.89920 0.00002 -0.00042 0.00049 0.00007 1.89927 A48 1.92988 -0.00004 -0.00011 -0.00061 -0.00072 1.92916 A49 1.89919 0.00002 -0.00042 0.00049 0.00007 1.89927 A50 1.92003 0.00009 0.00091 0.00018 0.00109 1.92112 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14153 0.00000 0.00003 0.00057 0.00060 -3.14094 D3 3.14153 0.00000 -0.00003 -0.00057 -0.00060 3.14094 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.01604 0.00000 -0.00014 -0.00046 -0.00059 0.01544 D6 -2.13333 -0.00001 -0.00032 -0.00063 -0.00095 -2.13428 D7 2.14532 -0.00002 -0.00040 -0.00074 -0.00114 2.14418 D8 -3.12550 0.00000 -0.00011 0.00010 -0.00001 -3.12551 D9 1.00832 -0.00001 -0.00029 -0.00008 -0.00037 1.00795 D10 -0.99622 -0.00002 -0.00038 -0.00019 -0.00056 -0.99678 D11 3.12550 0.00000 0.00011 -0.00010 0.00001 3.12551 D12 -1.00832 0.00001 0.00029 0.00008 0.00037 -1.00795 D13 0.99622 0.00002 0.00038 0.00019 0.00056 0.99678 D14 -0.01604 0.00000 0.00014 0.00046 0.00059 -0.01544 D15 2.13333 0.00001 0.00032 0.00063 0.00095 2.13428 D16 -2.14532 0.00002 0.00040 0.00074 0.00114 -2.14418 D17 0.95501 -0.00001 -0.00026 -0.00004 -0.00030 0.95472 D18 -1.16773 -0.00002 -0.00015 -0.00032 -0.00047 -1.16820 D19 3.07833 0.00000 -0.00004 0.00001 -0.00003 3.07830 D20 3.12019 0.00001 -0.00005 0.00023 0.00018 3.12038 D21 0.99745 -0.00001 0.00007 -0.00006 0.00001 0.99747 D22 -1.03968 0.00002 0.00018 0.00028 0.00045 -1.03922 D23 -1.08184 0.00001 -0.00008 0.00017 0.00009 -1.08175 D24 3.07861 0.00000 0.00003 -0.00012 -0.00009 3.07852 D25 1.04148 0.00002 0.00014 0.00022 0.00036 1.04183 D26 -0.94551 -0.00002 -0.00023 -0.00023 -0.00046 -0.94596 D27 -3.09343 -0.00001 -0.00082 0.00018 -0.00064 -3.09407 D28 1.09753 -0.00002 -0.00073 -0.00029 -0.00102 1.09651 D29 -3.10390 -0.00001 -0.00005 -0.00012 -0.00017 -3.10408 D30 1.03136 0.00000 -0.00065 0.00029 -0.00036 1.03100 D31 -1.06087 0.00000 -0.00056 -0.00017 -0.00073 -1.06160 D32 1.08358 -0.00001 -0.00006 -0.00012 -0.00018 1.08341 D33 -1.06434 0.00000 -0.00065 0.00029 -0.00036 -1.06470 D34 3.12661 -0.00001 -0.00056 -0.00017 -0.00074 3.12588 D35 -3.07834 0.00000 0.00004 -0.00001 0.00003 -3.07830 D36 1.16772 0.00002 0.00015 0.00033 0.00048 1.16819 D37 -0.95502 0.00001 0.00026 0.00004 0.00030 -0.95472 D38 1.03967 -0.00002 -0.00017 -0.00027 -0.00045 1.03922 D39 -0.99746 0.00001 -0.00007 0.00006 -0.00001 -0.99747 D40 -3.12020 -0.00001 0.00005 -0.00023 -0.00018 -3.12038 D41 -1.04148 -0.00002 -0.00014 -0.00021 -0.00035 -1.04184 D42 -3.07861 0.00000 -0.00003 0.00012 0.00009 -3.07852 D43 1.08183 -0.00001 0.00009 -0.00017 -0.00008 1.08175 D44 0.94550 0.00002 0.00023 0.00024 0.00046 0.94596 D45 3.09342 0.00001 0.00082 -0.00018 0.00065 3.09407 D46 -1.09754 0.00002 0.00073 0.00029 0.00102 -1.09651 D47 3.10390 0.00001 0.00006 0.00012 0.00018 3.10407 D48 -1.03137 0.00000 0.00065 -0.00029 0.00036 -1.03101 D49 1.06086 0.00000 0.00056 0.00018 0.00074 1.06160 D50 -1.08359 0.00001 0.00006 0.00012 0.00018 -1.08341 D51 1.06433 0.00000 0.00065 -0.00029 0.00037 1.06470 D52 -3.12662 0.00001 0.00056 0.00018 0.00074 -3.12588 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 2.10427 0.00000 -0.00004 0.00007 0.00002 2.10429 D55 -2.10969 0.00000 -0.00028 0.00021 -0.00007 -2.10976 D56 2.10970 0.00000 0.00028 -0.00022 0.00007 2.10976 D57 -2.06922 0.00000 0.00024 -0.00015 0.00009 -2.06913 D58 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D59 -2.10426 0.00000 0.00004 -0.00007 -0.00003 -2.10429 D60 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D61 2.06923 0.00000 -0.00024 0.00014 -0.00010 2.06914 D62 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D63 2.11991 0.00002 0.00069 -0.00017 0.00052 2.12043 D64 -2.13897 0.00006 0.00089 0.00044 0.00133 -2.13764 D65 -2.11990 -0.00002 -0.00069 0.00016 -0.00053 -2.12043 D66 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D67 2.02431 0.00004 0.00020 0.00061 0.00081 2.02512 D68 2.13899 -0.00006 -0.00090 -0.00044 -0.00134 2.13765 D69 -2.02429 -0.00004 -0.00021 -0.00061 -0.00082 -2.02511 D70 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 D71 1.85944 0.00002 0.00092 0.00202 0.00295 1.86239 D72 -0.22989 0.00003 0.00148 0.00210 0.00358 -0.22631 D73 -2.31103 0.00003 0.00109 0.00217 0.00327 -2.30776 D74 -1.85946 -0.00002 -0.00092 -0.00202 -0.00294 -1.86240 D75 0.22987 -0.00003 -0.00148 -0.00209 -0.00357 0.22630 D76 2.31101 -0.00003 -0.00109 -0.00217 -0.00326 2.30775 D77 -0.38397 0.00007 0.00252 0.00361 0.00613 -0.37784 D78 1.72967 -0.00003 0.00239 0.00256 0.00495 1.73462 D79 -2.44286 0.00007 0.00318 0.00271 0.00589 -2.43696 D80 0.38398 -0.00007 -0.00252 -0.00361 -0.00613 0.37785 D81 -1.72966 0.00003 -0.00239 -0.00256 -0.00495 -1.73462 D82 2.44287 -0.00007 -0.00318 -0.00271 -0.00590 2.43697 Item Value Threshold Converged? Maximum Force 0.000132 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.008140 0.001800 NO RMS Displacement 0.001199 0.001200 YES Predicted change in Energy=-1.501635D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.356824 1.314504 0.017480 2 1 0 2.426398 1.922693 0.915264 3 6 0 2.356820 -0.024292 0.017453 4 1 0 2.426390 -0.632518 0.915211 5 6 0 2.251441 -0.649508 -1.354034 6 1 0 2.270346 -1.742799 -1.319967 7 6 0 2.251449 1.939777 -1.353980 8 1 0 2.270360 3.033067 -1.319868 9 6 0 0.945253 1.423165 -2.026448 10 1 0 0.880141 1.813726 -3.049978 11 1 0 0.080685 1.814872 -1.482148 12 6 0 0.945249 -0.132860 -2.026482 13 1 0 0.080678 -0.524587 -1.482200 14 1 0 0.880137 -0.523377 -3.050029 15 6 0 3.418879 1.422170 -2.231243 16 6 0 3.418876 -0.131871 -2.231274 17 1 0 3.322609 1.833225 -3.243840 18 1 0 3.322607 -0.542886 -3.243887 19 8 0 4.707836 -0.498435 -1.746801 20 8 0 4.707842 1.788709 -1.746762 21 6 0 5.327224 0.645126 -1.193138 22 1 0 5.228428 0.645107 -0.097759 23 1 0 6.387060 0.645128 -1.475495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086623 0.000000 3 C 1.338796 2.145147 0.000000 4 H 2.145147 2.555211 1.086623 0.000000 5 C 2.397812 3.434609 1.510952 2.276042 0.000000 6 H 3.338165 4.296096 2.179320 2.500619 1.093985 7 C 1.510952 2.276042 2.397811 3.434609 2.589285 8 H 2.179320 2.500619 3.338165 4.296096 3.682782 9 C 2.486360 3.331215 2.874924 3.882391 2.540520 10 H 3.440802 4.257456 3.868854 4.908944 3.290018 11 H 2.771292 3.355827 3.288178 4.152033 3.286604 12 C 2.874924 3.882392 2.486360 3.331215 1.557321 13 H 3.288181 4.152037 2.771295 3.355830 2.178129 14 H 3.868853 4.908944 3.440802 4.257457 2.184670 15 C 2.489239 3.337072 2.876953 3.886767 2.534612 16 C 2.876952 3.886765 2.489238 3.337071 1.549323 17 H 3.440642 4.255507 3.875454 4.917398 3.298898 18 H 3.875455 4.917398 3.440642 4.255506 2.174927 19 O 3.453504 4.260682 2.977361 3.508458 2.492180 20 O 2.977366 3.508464 3.453511 4.260689 3.483252 21 C 3.276727 3.806879 3.276729 3.806881 3.341018 22 H 2.950844 3.241884 2.950847 3.241889 3.480905 23 H 4.349694 4.799452 4.349695 4.799454 4.335225 6 7 8 9 10 6 H 0.000000 7 C 3.682782 0.000000 8 H 4.775866 1.093985 0.000000 9 C 3.504043 1.557321 2.201579 0.000000 10 H 4.192193 2.184670 2.532347 1.097448 0.000000 11 H 4.180663 2.178128 2.510977 1.094155 1.759893 12 C 2.201579 2.540520 3.504043 1.556025 2.200224 13 H 2.510977 3.286605 4.180664 2.199416 2.926564 14 H 2.532348 3.290016 4.192192 2.200224 2.337104 15 C 3.488063 1.549323 2.178231 2.482090 2.696078 16 C 2.178231 2.534612 3.488063 2.928976 3.301637 17 H 4.194817 2.174926 2.499703 2.702224 2.450227 18 H 2.499702 3.298900 4.194819 3.316523 3.399539 19 O 2.769835 3.483249 4.312199 4.234121 4.657855 20 O 4.312203 2.492181 2.769835 3.790637 4.043550 21 C 3.881079 3.341016 3.881075 4.527850 4.958834 22 H 3.993261 3.480900 3.993253 4.761387 5.384132 23 H 4.761692 4.335223 4.761690 5.524686 5.845578 11 12 13 14 15 11 H 0.000000 12 C 2.199416 0.000000 13 H 2.339459 1.094155 0.000000 14 H 2.926566 1.097448 1.759893 0.000000 15 C 3.443675 2.928975 3.936307 3.301633 0.000000 16 C 3.936308 2.482090 3.443676 2.696077 1.554041 17 H 3.689711 3.316518 4.378672 3.399530 1.097081 18 H 4.378676 2.702226 3.689712 2.450229 2.212727 19 O 5.179957 3.790636 4.634790 4.043551 2.363222 20 O 4.634791 4.234121 5.179959 4.657851 1.424956 21 C 5.383122 4.527851 5.383124 4.958834 2.307215 22 H 5.457484 4.761389 5.457489 5.384133 2.903455 23 H 6.413946 5.524686 6.413948 5.845576 3.159912 16 17 18 19 20 16 C 0.000000 17 H 2.212727 0.000000 18 H 1.097081 2.376111 0.000000 19 O 1.424956 3.097841 2.040122 0.000000 20 O 2.363221 2.040122 3.097837 2.287144 0.000000 21 C 2.307216 3.104101 3.104100 1.413477 1.413477 22 H 2.903456 3.865436 3.865437 2.073173 2.073173 23 H 3.159912 3.732222 3.732219 2.049668 2.049667 21 22 23 21 C 0.000000 22 H 1.099825 0.000000 23 H 1.096803 1.800163 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 -0.632554 0.669394 1.479912 2 1 0 -0.567383 1.277598 2.378015 3 6 0 -0.632555 -0.669403 1.479908 4 1 0 -0.567386 -1.277613 2.378008 5 6 0 -0.731208 -1.294643 0.107932 6 1 0 -0.712469 -2.387933 0.142111 7 6 0 -0.731206 1.294642 0.107940 8 1 0 -0.712464 2.387932 0.142126 9 6 0 -2.034089 0.778016 -0.570914 10 1 0 -2.094183 1.168559 -1.594757 11 1 0 -2.901315 1.169731 -0.030864 12 6 0 -2.034089 -0.778009 -0.570920 13 1 0 -2.901317 -1.169728 -0.030876 14 1 0 -2.094182 -1.168545 -1.594767 15 6 0 0.440512 0.777022 -0.763580 16 6 0 0.440512 -0.777019 -0.763583 17 1 0 0.349206 1.188059 -1.776643 18 1 0 0.349209 -1.188052 -1.776648 19 8 0 1.727082 -1.143572 -0.272791 20 8 0 1.727084 1.143572 -0.272792 21 6 0 2.343747 0.000000 0.283882 22 1 0 2.239581 0.000000 1.378764 23 1 0 3.404953 -0.000001 0.006724 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0404756 1.1623324 1.0593508 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.9093587635 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.99D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Exercise2\endo_irc_final_frame_B3l_product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000002 -0.000236 0.000000 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.585709201 A.U. after 7 cycles NFock= 7 Conv=0.78D-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 0.000013786 -0.000119944 0.000036052 2 1 0.000004286 0.000033167 0.000014022 3 6 0.000013759 0.000119919 0.000036057 4 1 0.000004284 -0.000033165 0.000014011 5 6 -0.000011659 -0.000040223 -0.000100330 6 1 0.000003063 0.000042671 0.000003867 7 6 -0.000011689 0.000040249 -0.000100350 8 1 0.000003063 -0.000042667 0.000003863 9 6 -0.000019797 0.000026113 0.000028265 10 1 -0.000002767 -0.000002502 0.000007371 11 1 0.000014600 -0.000007301 -0.000019022 12 6 -0.000019808 -0.000026097 0.000028241 13 1 0.000014607 0.000007304 -0.000019011 14 1 -0.000002775 0.000002505 0.000007377 15 6 -0.000043436 -0.000164614 -0.000032618 16 6 -0.000043434 0.000164580 -0.000032545 17 1 -0.000001666 -0.000025200 0.000025510 18 1 -0.000001678 0.000025175 0.000025534 19 8 0.000063991 -0.000090668 0.000070405 20 8 0.000063940 0.000090714 0.000070535 21 6 -0.000024407 -0.000000030 -0.000003739 22 1 0.000027568 0.000000026 -0.000056096 23 1 -0.000043830 -0.000000012 -0.000007397 ------------------------------------------------------------------- Cartesian Forces: Max 0.000164614 RMS 0.000049719 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000110050 RMS 0.000020994 Search for a local minimum. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.92D-06 DEPred=-1.50D-06 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 1.70D-02 DXNew= 8.4853D-01 5.1015D-02 Trust test= 1.28D+00 RLast= 1.70D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00366 0.00517 0.00626 0.01164 0.01621 Eigenvalues --- 0.01839 0.01963 0.03041 0.03160 0.03710 Eigenvalues --- 0.04255 0.04474 0.04639 0.04842 0.04894 Eigenvalues --- 0.04943 0.05013 0.05512 0.06536 0.06889 Eigenvalues --- 0.07494 0.07567 0.07741 0.07921 0.08389 Eigenvalues --- 0.08445 0.08791 0.09270 0.10145 0.10572 Eigenvalues --- 0.11747 0.12150 0.12700 0.15077 0.16000 Eigenvalues --- 0.16847 0.18526 0.21798 0.24127 0.24231 Eigenvalues --- 0.25538 0.25944 0.27386 0.28070 0.28666 Eigenvalues --- 0.30317 0.32830 0.32905 0.33014 0.33151 Eigenvalues --- 0.33195 0.33210 0.33381 0.33383 0.33891 Eigenvalues --- 0.34232 0.35729 0.35946 0.36215 0.37019 Eigenvalues --- 0.39111 0.39617 0.52328 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.53129825D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.34801 -0.40178 0.04209 0.01157 0.00011 Iteration 1 RMS(Cart)= 0.00072553 RMS(Int)= 0.00000073 Iteration 2 RMS(Cart)= 0.00000084 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05342 0.00003 0.00001 0.00004 0.00005 2.05347 R2 2.52996 -0.00007 -0.00001 -0.00008 -0.00009 2.52987 R3 2.85528 0.00005 -0.00001 0.00015 0.00013 2.85542 R4 2.05342 0.00003 0.00001 0.00004 0.00005 2.05347 R5 2.85528 0.00005 -0.00001 0.00015 0.00013 2.85542 R6 2.06733 -0.00004 -0.00001 -0.00007 -0.00008 2.06725 R7 2.94291 -0.00001 -0.00013 0.00003 -0.00010 2.94281 R8 2.92780 -0.00002 0.00002 -0.00003 -0.00001 2.92779 R9 2.06733 -0.00004 -0.00001 -0.00007 -0.00008 2.06725 R10 2.94291 -0.00001 -0.00013 0.00003 -0.00010 2.94281 R11 2.92780 -0.00002 0.00002 -0.00003 -0.00001 2.92779 R12 2.07388 -0.00001 0.00000 0.00000 0.00000 2.07388 R13 2.06765 -0.00002 0.00000 -0.00004 -0.00003 2.06762 R14 2.94046 -0.00001 -0.00004 -0.00004 -0.00009 2.94038 R15 2.06765 -0.00002 0.00000 -0.00004 -0.00003 2.06762 R16 2.07388 -0.00001 0.00000 0.00000 0.00000 2.07388 R17 2.93671 -0.00011 -0.00005 -0.00039 -0.00044 2.93627 R18 2.07318 -0.00003 -0.00003 -0.00002 -0.00005 2.07314 R19 2.69278 0.00007 0.00001 0.00001 0.00003 2.69280 R20 2.07318 -0.00003 -0.00003 -0.00002 -0.00005 2.07314 R21 2.69278 0.00007 0.00001 0.00001 0.00003 2.69280 R22 2.67108 0.00000 0.00016 -0.00005 0.00011 2.67119 R23 2.67108 0.00000 0.00016 -0.00005 0.00011 2.67119 R24 2.07837 -0.00006 -0.00014 -0.00001 -0.00015 2.07822 R25 2.07266 -0.00004 -0.00005 -0.00003 -0.00009 2.07257 A1 2.16485 0.00002 0.00011 0.00007 0.00019 2.16503 A2 2.12091 -0.00002 -0.00010 -0.00002 -0.00012 2.12079 A3 1.99743 -0.00001 -0.00001 -0.00005 -0.00007 1.99736 A4 2.16485 0.00002 0.00011 0.00007 0.00019 2.16503 A5 1.99743 -0.00001 -0.00001 -0.00005 -0.00007 1.99736 A6 2.12091 -0.00002 -0.00010 -0.00002 -0.00012 2.12079 A7 1.96498 0.00000 0.00005 -0.00010 -0.00005 1.96494 A8 1.88932 0.00001 0.00010 0.00007 0.00017 1.88949 A9 1.89985 -0.00002 -0.00017 -0.00015 -0.00032 1.89952 A10 1.93851 -0.00001 -0.00001 0.00002 0.00001 1.93852 A11 1.91612 0.00000 -0.00006 0.00001 -0.00005 1.91607 A12 1.85113 0.00002 0.00010 0.00016 0.00026 1.85139 A13 1.96498 0.00000 0.00005 -0.00010 -0.00005 1.96494 A14 1.88932 0.00001 0.00010 0.00007 0.00017 1.88949 A15 1.89985 -0.00002 -0.00017 -0.00015 -0.00032 1.89952 A16 1.93851 -0.00001 -0.00001 0.00002 0.00001 1.93852 A17 1.91612 0.00000 -0.00006 0.00001 -0.00005 1.91607 A18 1.85113 0.00002 0.00010 0.00016 0.00026 1.85139 A19 1.91180 0.00000 -0.00004 0.00005 0.00001 1.91181 A20 1.90623 0.00001 -0.00003 0.00011 0.00008 1.90632 A21 1.90895 -0.00001 0.00001 -0.00004 -0.00003 1.90891 A22 1.86468 0.00000 -0.00010 0.00001 -0.00009 1.86458 A23 1.93463 0.00000 0.00008 -0.00008 0.00000 1.93463 A24 1.93693 0.00001 0.00008 -0.00004 0.00004 1.93697 A25 1.90895 -0.00001 0.00001 -0.00004 -0.00003 1.90891 A26 1.90623 0.00001 -0.00003 0.00011 0.00008 1.90632 A27 1.91180 0.00000 -0.00004 0.00005 0.00001 1.91181 A28 1.93693 0.00001 0.00008 -0.00004 0.00004 1.93697 A29 1.93463 0.00000 0.00008 -0.00008 0.00000 1.93463 A30 1.86468 0.00000 -0.00010 0.00001 -0.00009 1.86458 A31 1.91144 0.00001 -0.00001 0.00003 0.00002 1.91146 A32 1.90850 0.00000 0.00013 -0.00002 0.00011 1.90861 A33 1.98575 -0.00002 -0.00034 -0.00009 -0.00042 1.98533 A34 1.95483 -0.00001 -0.00003 -0.00009 -0.00012 1.95471 A35 1.83096 0.00003 0.00007 0.00019 0.00027 1.83122 A36 1.87215 0.00000 0.00017 -0.00003 0.00014 1.87229 A37 1.91144 0.00001 -0.00001 0.00003 0.00002 1.91146 A38 1.90850 0.00000 0.00013 -0.00002 0.00011 1.90861 A39 1.98575 -0.00002 -0.00034 -0.00009 -0.00042 1.98532 A40 1.95483 -0.00001 -0.00003 -0.00009 -0.00012 1.95471 A41 1.83096 0.00003 0.00007 0.00019 0.00027 1.83122 A42 1.87215 0.00000 0.00017 -0.00003 0.00014 1.87229 A43 1.89804 -0.00004 0.00027 -0.00013 0.00014 1.89817 A44 1.89804 -0.00004 0.00027 -0.00013 0.00014 1.89817 A45 1.88506 0.00004 0.00005 0.00045 0.00050 1.88556 A46 1.92916 0.00000 -0.00025 0.00016 -0.00009 1.92907 A47 1.89927 -0.00002 0.00004 -0.00026 -0.00022 1.89905 A48 1.92916 0.00000 -0.00025 0.00016 -0.00009 1.92907 A49 1.89927 -0.00002 0.00004 -0.00026 -0.00022 1.89905 A50 1.92112 0.00000 0.00038 -0.00026 0.00012 1.92123 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14094 0.00000 0.00019 0.00003 0.00022 -3.14072 D3 3.14094 0.00000 -0.00019 -0.00003 -0.00022 3.14072 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.01544 0.00000 -0.00017 0.00002 -0.00015 0.01529 D6 -2.13428 0.00001 -0.00026 0.00001 -0.00025 -2.13453 D7 2.14418 -0.00001 -0.00034 -0.00014 -0.00048 2.14370 D8 -3.12551 0.00000 0.00002 0.00005 0.00006 -3.12545 D9 1.00795 0.00001 -0.00007 0.00003 -0.00004 1.00791 D10 -0.99678 -0.00001 -0.00015 -0.00012 -0.00027 -0.99704 D11 3.12551 0.00000 -0.00002 -0.00005 -0.00006 3.12545 D12 -1.00795 -0.00001 0.00007 -0.00003 0.00004 -1.00791 D13 0.99678 0.00001 0.00015 0.00012 0.00027 0.99704 D14 -0.01544 0.00000 0.00017 -0.00002 0.00015 -0.01529 D15 2.13428 -0.00001 0.00026 -0.00001 0.00025 2.13453 D16 -2.14418 0.00001 0.00034 0.00014 0.00048 -2.14370 D17 0.95472 0.00001 -0.00005 0.00004 -0.00001 0.95471 D18 -1.16820 0.00000 -0.00014 0.00005 -0.00008 -1.16828 D19 3.07830 0.00000 0.00003 -0.00005 -0.00002 3.07828 D20 3.12038 0.00001 0.00007 -0.00001 0.00006 3.12044 D21 0.99747 0.00000 -0.00001 -0.00001 -0.00002 0.99745 D22 -1.03922 0.00000 0.00015 -0.00011 0.00004 -1.03918 D23 -1.08175 0.00002 0.00005 0.00010 0.00015 -1.08160 D24 3.07852 0.00001 -0.00003 0.00011 0.00008 3.07860 D25 1.04183 0.00001 0.00013 0.00001 0.00014 1.04197 D26 -0.94596 -0.00002 -0.00014 -0.00015 -0.00029 -0.94625 D27 -3.09407 -0.00001 -0.00018 -0.00005 -0.00023 -3.09430 D28 1.09651 0.00000 -0.00026 0.00006 -0.00020 1.09630 D29 -3.10408 0.00000 -0.00005 0.00006 0.00002 -3.10406 D30 1.03100 0.00001 -0.00009 0.00017 0.00008 1.03108 D31 -1.06160 0.00002 -0.00017 0.00027 0.00010 -1.06150 D32 1.08341 0.00000 -0.00006 -0.00006 -0.00012 1.08329 D33 -1.06470 0.00001 -0.00010 0.00004 -0.00005 -1.06475 D34 3.12588 0.00002 -0.00018 0.00015 -0.00003 3.12585 D35 -3.07830 0.00000 -0.00003 0.00005 0.00003 -3.07828 D36 1.16819 0.00000 0.00014 -0.00005 0.00009 1.16828 D37 -0.95472 -0.00001 0.00005 -0.00004 0.00001 -0.95471 D38 1.03922 0.00000 -0.00015 0.00011 -0.00004 1.03918 D39 -0.99747 0.00000 0.00001 0.00001 0.00002 -0.99745 D40 -3.12038 -0.00001 -0.00007 0.00001 -0.00006 -3.12044 D41 -1.04184 -0.00001 -0.00013 -0.00001 -0.00014 -1.04197 D42 -3.07852 -0.00001 0.00004 -0.00011 -0.00007 -3.07860 D43 1.08175 -0.00002 -0.00005 -0.00010 -0.00015 1.08160 D44 0.94596 0.00002 0.00014 0.00015 0.00029 0.94625 D45 3.09407 0.00001 0.00018 0.00005 0.00023 3.09430 D46 -1.09651 0.00000 0.00026 -0.00005 0.00021 -1.09630 D47 3.10407 0.00000 0.00005 -0.00006 -0.00001 3.10406 D48 -1.03101 -0.00001 0.00009 -0.00017 -0.00008 -1.03108 D49 1.06160 -0.00002 0.00017 -0.00027 -0.00010 1.06150 D50 -1.08341 0.00000 0.00006 0.00006 0.00012 -1.08329 D51 1.06470 -0.00001 0.00010 -0.00004 0.00005 1.06475 D52 -3.12588 -0.00002 0.00018 -0.00015 0.00003 -3.12585 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 2.10429 0.00001 0.00002 0.00009 0.00010 2.10440 D55 -2.10976 0.00001 0.00000 0.00001 0.00001 -2.10975 D56 2.10976 -0.00001 0.00000 -0.00002 -0.00001 2.10975 D57 -2.06913 0.00000 0.00002 0.00007 0.00009 -2.06904 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 -2.10429 -0.00001 -0.00002 -0.00009 -0.00011 -2.10440 D60 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D61 2.06914 0.00000 -0.00002 -0.00007 -0.00009 2.06904 D62 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D63 2.12043 0.00000 0.00014 -0.00006 0.00008 2.12051 D64 -2.13764 0.00001 0.00036 -0.00003 0.00033 -2.13731 D65 -2.12043 0.00000 -0.00014 0.00006 -0.00008 -2.12051 D66 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D67 2.02512 0.00001 0.00022 0.00004 0.00026 2.02537 D68 2.13765 -0.00001 -0.00036 0.00002 -0.00034 2.13731 D69 -2.02511 -0.00001 -0.00022 -0.00004 -0.00026 -2.02537 D70 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D71 1.86239 0.00002 0.00083 0.00092 0.00176 1.86415 D72 -0.22631 0.00001 0.00098 0.00081 0.00179 -0.22452 D73 -2.30776 0.00001 0.00091 0.00082 0.00173 -2.30603 D74 -1.86240 -0.00002 -0.00083 -0.00092 -0.00175 -1.86415 D75 0.22630 -0.00001 -0.00098 -0.00080 -0.00179 0.22452 D76 2.30775 -0.00001 -0.00090 -0.00082 -0.00173 2.30602 D77 -0.37784 0.00001 0.00169 0.00129 0.00297 -0.37487 D78 1.73462 0.00003 0.00125 0.00187 0.00312 1.73774 D79 -2.43696 0.00001 0.00159 0.00148 0.00307 -2.43389 D80 0.37785 -0.00001 -0.00169 -0.00129 -0.00298 0.37487 D81 -1.73462 -0.00003 -0.00125 -0.00187 -0.00313 -1.73774 D82 2.43697 -0.00001 -0.00159 -0.00148 -0.00307 2.43389 Item Value Threshold Converged? Maximum Force 0.000110 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.005606 0.001800 NO RMS Displacement 0.000725 0.001200 YES Predicted change in Energy=-3.106091D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.356503 1.314481 0.017527 2 1 0 2.426286 1.922851 0.915204 3 6 0 2.356500 -0.024268 0.017500 4 1 0 2.426280 -0.632676 0.915151 5 6 0 2.251084 -0.649421 -1.354089 6 1 0 2.270050 -1.742670 -1.320052 7 6 0 2.251090 1.939691 -1.354036 8 1 0 2.270062 3.032938 -1.319954 9 6 0 0.945011 1.423142 -2.026659 10 1 0 0.880045 1.813703 -3.050200 11 1 0 0.080341 1.814880 -1.482579 12 6 0 0.945007 -0.132838 -2.026691 13 1 0 0.080335 -0.524594 -1.482628 14 1 0 0.880040 -0.523357 -3.050248 15 6 0 3.418889 1.422054 -2.230783 16 6 0 3.418885 -0.131754 -2.230814 17 1 0 3.323134 1.832977 -3.243455 18 1 0 3.323130 -0.542636 -3.243504 19 8 0 4.707393 -0.498687 -1.745382 20 8 0 4.707399 1.788962 -1.745337 21 6 0 5.327770 0.645125 -1.193202 22 1 0 5.231394 0.645104 -0.097689 23 1 0 6.386904 0.645128 -1.478004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086650 0.000000 3 C 1.338749 2.145231 0.000000 4 H 2.145231 2.555527 1.086650 0.000000 5 C 2.397781 3.434672 1.511021 2.276055 0.000000 6 H 3.338078 4.296141 2.179317 2.500526 1.093943 7 C 1.511021 2.276055 2.397781 3.434672 2.589111 8 H 2.179317 2.500526 3.338078 4.296141 3.682566 9 C 2.486527 3.331433 2.875045 3.882627 2.540412 10 H 3.440945 4.257605 3.868958 4.909137 3.289912 11 H 2.771576 3.356260 3.288404 4.152477 3.286550 12 C 2.875045 3.882627 2.486527 3.331433 1.557269 13 H 3.288404 4.152478 2.771576 3.356260 2.178130 14 H 3.868958 4.909137 3.440945 4.257605 2.184630 15 C 2.489003 3.336659 2.876681 3.886398 2.534436 16 C 2.876680 3.886397 2.489002 3.336658 1.549318 17 H 3.440526 4.255216 3.875251 4.917093 3.298681 18 H 3.875251 4.917093 3.440526 4.255215 2.174988 19 O 3.452841 4.259814 2.976495 3.507116 2.491844 20 O 2.976497 3.507118 3.452843 4.259816 3.483141 21 C 3.277549 3.807435 3.277550 3.807436 3.341816 22 H 2.954038 3.244568 2.954039 3.244570 3.483761 23 H 4.350722 4.800679 4.350722 4.800679 4.335461 6 7 8 9 10 6 H 0.000000 7 C 3.682566 0.000000 8 H 4.775608 1.093943 0.000000 9 C 3.503910 1.557269 2.201508 0.000000 10 H 4.192053 2.184630 2.532277 1.097449 0.000000 11 H 4.180598 2.178130 2.510974 1.094137 1.759819 12 C 2.201508 2.540412 3.503910 1.555980 2.200184 13 H 2.510974 3.286550 4.180598 2.199388 2.926509 14 H 2.532278 3.289911 4.192053 2.200184 2.337060 15 C 3.487798 1.549318 2.178155 2.482285 2.696398 16 C 2.178155 2.534436 3.487798 2.929067 3.301804 17 H 4.194487 2.174988 2.499745 2.702597 2.450797 18 H 2.499745 3.298682 4.194487 3.316692 3.399760 19 O 2.769303 3.483140 4.312070 4.234154 4.658143 20 O 4.312071 2.491844 2.769303 3.790584 4.043750 21 C 3.881663 3.341815 3.881661 4.528635 4.959463 22 H 3.995647 3.483759 3.995645 4.764384 5.386761 23 H 4.761829 4.335461 4.761828 5.524539 5.844901 11 12 13 14 15 11 H 0.000000 12 C 2.199388 0.000000 13 H 2.339474 1.094137 0.000000 14 H 2.926509 1.097449 1.759819 0.000000 15 C 3.443838 2.929067 3.936383 3.301803 0.000000 16 C 3.936384 2.482285 3.443838 2.696398 1.553808 17 H 3.690084 3.316690 4.378859 3.399757 1.097056 18 H 4.378860 2.702598 3.690085 2.450798 2.212415 19 O 5.179891 3.790584 4.634585 4.043751 2.363283 20 O 4.634585 4.234155 5.179892 4.658142 1.424969 21 C 5.384011 4.528636 5.384012 4.959463 2.307384 22 H 5.460737 4.764385 5.460738 5.386761 2.904982 23 H 6.414131 5.524539 6.414132 5.844901 3.159019 16 17 18 19 20 16 C 0.000000 17 H 2.212415 0.000000 18 H 1.097056 2.375613 0.000000 19 O 1.424969 3.097912 2.040217 0.000000 20 O 2.363282 2.040217 3.097911 2.287649 0.000000 21 C 2.307384 3.103723 3.103723 1.413533 1.413533 22 H 2.904982 3.866310 3.866310 2.073096 2.073096 23 H 3.159019 3.730213 3.730212 2.049527 2.049527 21 22 23 21 C 0.000000 22 H 1.099744 0.000000 23 H 1.096758 1.800132 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 -0.632222 0.669373 1.479902 2 1 0 -0.566538 1.277761 2.377876 3 6 0 -0.632222 -0.669376 1.479900 4 1 0 -0.566539 -1.277766 2.377873 5 6 0 -0.731374 -1.294556 0.107857 6 1 0 -0.712561 -2.387804 0.142001 7 6 0 -0.731373 1.294556 0.107859 8 1 0 -0.712560 2.387804 0.142006 9 6 0 -2.034367 0.777991 -0.570709 10 1 0 -2.094661 1.168532 -1.594543 11 1 0 -2.901513 1.169738 -0.030590 12 6 0 -2.034367 -0.777989 -0.570711 13 1 0 -2.901513 -1.169736 -0.030593 14 1 0 -2.094661 -1.168528 -1.594546 15 6 0 0.440417 0.776904 -0.763537 16 6 0 0.440417 -0.776903 -0.763538 17 1 0 0.349285 1.187808 -1.776644 18 1 0 0.349286 -1.187805 -1.776646 19 8 0 1.726696 -1.143825 -0.272221 20 8 0 1.726697 1.143825 -0.272221 21 6 0 2.344543 0.000000 0.282763 22 1 0 2.243167 0.000000 1.377825 23 1 0 3.404966 0.000000 0.002799 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0406859 1.1622976 1.0592411 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.9066131505 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.99D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Exercise2\endo_irc_final_frame_B3l_product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 -0.000086 0.000000 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.585709602 A.U. after 7 cycles NFock= 7 Conv=0.41D-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 0.000001442 -0.000043764 0.000021321 2 1 0.000001155 0.000010988 0.000005537 3 6 0.000001421 0.000043762 0.000021319 4 1 0.000001155 -0.000010988 0.000005537 5 6 0.000002107 -0.000024184 -0.000058753 6 1 0.000002363 0.000015236 0.000005302 7 6 0.000002092 0.000024195 -0.000058765 8 1 0.000002366 -0.000015238 0.000005304 9 6 -0.000011659 0.000031729 0.000011122 10 1 0.000003074 -0.000002709 0.000004396 11 1 0.000009770 -0.000003293 -0.000003652 12 6 -0.000011663 -0.000031722 0.000011104 13 1 0.000009773 0.000003292 -0.000003649 14 1 0.000003074 0.000002706 0.000004396 15 6 -0.000055686 -0.000082400 -0.000014512 16 6 -0.000055683 0.000082394 -0.000014488 17 1 -0.000008482 -0.000007030 0.000005071 18 1 -0.000008484 0.000007021 0.000005076 19 8 0.000045101 0.000011821 0.000043948 20 8 0.000045081 -0.000011807 0.000043985 21 6 -0.000004478 -0.000000004 -0.000061591 22 1 0.000010317 0.000000004 -0.000002746 23 1 0.000015843 -0.000000009 0.000024740 ------------------------------------------------------------------- Cartesian Forces: Max 0.000082400 RMS 0.000026921 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000067073 RMS 0.000011626 Search for a local minimum. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -4.01D-07 DEPred=-3.11D-07 R= 1.29D+00 Trust test= 1.29D+00 RLast= 8.85D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00366 0.00466 0.00626 0.01164 0.01621 Eigenvalues --- 0.01840 0.01963 0.03012 0.03159 0.03710 Eigenvalues --- 0.04255 0.04474 0.04595 0.04838 0.04894 Eigenvalues --- 0.04942 0.05010 0.05544 0.06536 0.06883 Eigenvalues --- 0.07568 0.07568 0.07741 0.07956 0.08392 Eigenvalues --- 0.08445 0.08785 0.09658 0.10147 0.10440 Eigenvalues --- 0.11750 0.12153 0.12471 0.14625 0.16000 Eigenvalues --- 0.16845 0.18528 0.20215 0.24231 0.24794 Eigenvalues --- 0.25538 0.25842 0.27423 0.28070 0.28583 Eigenvalues --- 0.30140 0.32887 0.32905 0.33014 0.33188 Eigenvalues --- 0.33195 0.33228 0.33339 0.33381 0.33894 Eigenvalues --- 0.34492 0.35086 0.35953 0.36215 0.36339 Eigenvalues --- 0.39117 0.39451 0.51252 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-4.19851978D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.13280 -0.03283 -0.19080 0.08490 0.00592 Iteration 1 RMS(Cart)= 0.00014845 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05347 0.00001 0.00003 0.00000 0.00003 2.05350 R2 2.52987 -0.00003 -0.00003 -0.00001 -0.00005 2.52982 R3 2.85542 0.00003 0.00007 0.00005 0.00011 2.85553 R4 2.05347 0.00001 0.00003 0.00000 0.00003 2.05350 R5 2.85542 0.00003 0.00007 0.00005 0.00011 2.85553 R6 2.06725 -0.00002 -0.00004 -0.00001 -0.00005 2.06720 R7 2.94281 -0.00001 -0.00003 -0.00001 -0.00005 2.94276 R8 2.92779 -0.00001 -0.00002 -0.00005 -0.00007 2.92772 R9 2.06725 -0.00002 -0.00004 -0.00001 -0.00005 2.06720 R10 2.94281 -0.00001 -0.00003 -0.00001 -0.00005 2.94276 R11 2.92779 -0.00001 -0.00002 -0.00005 -0.00007 2.92772 R12 2.07388 0.00000 -0.00001 0.00000 -0.00001 2.07387 R13 2.06762 -0.00001 -0.00002 -0.00001 -0.00004 2.06758 R14 2.94038 0.00002 0.00000 0.00008 0.00007 2.94045 R15 2.06762 -0.00001 -0.00002 -0.00001 -0.00004 2.06758 R16 2.07388 0.00000 -0.00001 0.00000 -0.00001 2.07387 R17 2.93627 -0.00007 -0.00021 -0.00012 -0.00034 2.93593 R18 2.07314 -0.00001 -0.00005 0.00003 -0.00002 2.07312 R19 2.69280 0.00006 0.00012 0.00004 0.00016 2.69296 R20 2.07314 -0.00001 -0.00005 0.00003 -0.00002 2.07312 R21 2.69280 0.00006 0.00012 0.00004 0.00016 2.69296 R22 2.67119 -0.00002 0.00005 -0.00009 -0.00004 2.67115 R23 2.67119 -0.00002 0.00005 -0.00009 -0.00004 2.67115 R24 2.07822 0.00000 -0.00011 0.00009 -0.00001 2.07820 R25 2.07257 0.00001 -0.00006 0.00008 0.00002 2.07259 A1 2.16503 0.00001 0.00010 -0.00002 0.00008 2.16511 A2 2.12079 0.00000 -0.00007 0.00001 -0.00005 2.12074 A3 1.99736 0.00000 -0.00003 0.00000 -0.00003 1.99734 A4 2.16503 0.00001 0.00010 -0.00002 0.00008 2.16511 A5 1.99736 0.00000 -0.00003 0.00000 -0.00003 1.99734 A6 2.12079 0.00000 -0.00007 0.00001 -0.00005 2.12074 A7 1.96494 0.00000 -0.00002 -0.00004 -0.00005 1.96488 A8 1.88949 0.00000 0.00000 0.00001 0.00001 1.88949 A9 1.89952 -0.00001 -0.00003 -0.00005 -0.00008 1.89944 A10 1.93852 0.00000 0.00000 0.00004 0.00004 1.93856 A11 1.91607 0.00000 -0.00002 0.00003 0.00001 1.91608 A12 1.85139 0.00000 0.00007 0.00000 0.00008 1.85146 A13 1.96494 0.00000 -0.00002 -0.00004 -0.00005 1.96488 A14 1.88949 0.00000 0.00000 0.00001 0.00001 1.88949 A15 1.89952 -0.00001 -0.00003 -0.00005 -0.00008 1.89944 A16 1.93852 0.00000 0.00000 0.00004 0.00004 1.93856 A17 1.91607 0.00000 -0.00002 0.00003 0.00001 1.91608 A18 1.85139 0.00000 0.00007 0.00000 0.00008 1.85146 A19 1.91181 0.00000 -0.00002 0.00001 -0.00001 1.91179 A20 1.90632 0.00000 0.00003 -0.00002 0.00001 1.90632 A21 1.90891 -0.00001 -0.00002 0.00000 -0.00002 1.90889 A22 1.86458 0.00000 -0.00003 0.00004 0.00001 1.86460 A23 1.93463 0.00000 0.00001 -0.00002 -0.00001 1.93462 A24 1.93697 0.00001 0.00004 -0.00001 0.00003 1.93700 A25 1.90891 -0.00001 -0.00002 0.00000 -0.00002 1.90889 A26 1.90632 0.00000 0.00003 -0.00002 0.00001 1.90632 A27 1.91181 0.00000 -0.00002 0.00001 -0.00001 1.91179 A28 1.93697 0.00001 0.00004 -0.00001 0.00003 1.93700 A29 1.93463 0.00000 0.00001 -0.00002 -0.00001 1.93462 A30 1.86458 0.00000 -0.00003 0.00004 0.00001 1.86460 A31 1.91146 0.00001 0.00002 0.00004 0.00005 1.91152 A32 1.90861 -0.00001 -0.00001 -0.00003 -0.00003 1.90858 A33 1.98533 0.00000 -0.00001 -0.00010 -0.00011 1.98522 A34 1.95471 0.00000 -0.00006 0.00002 -0.00004 1.95466 A35 1.83122 0.00000 0.00006 0.00000 0.00005 1.83128 A36 1.87229 0.00001 0.00000 0.00008 0.00008 1.87237 A37 1.91146 0.00001 0.00002 0.00004 0.00005 1.91152 A38 1.90861 -0.00001 -0.00001 -0.00003 -0.00003 1.90858 A39 1.98532 0.00000 -0.00001 -0.00010 -0.00011 1.98522 A40 1.95471 0.00000 -0.00006 0.00002 -0.00004 1.95466 A41 1.83122 0.00000 0.00006 0.00000 0.00005 1.83128 A42 1.87229 0.00001 0.00000 0.00008 0.00008 1.87237 A43 1.89817 0.00001 0.00002 0.00006 0.00008 1.89825 A44 1.89817 0.00001 0.00002 0.00006 0.00008 1.89825 A45 1.88556 -0.00002 0.00003 0.00001 0.00005 1.88561 A46 1.92907 0.00000 -0.00008 0.00000 -0.00008 1.92899 A47 1.89905 0.00002 0.00003 0.00010 0.00014 1.89919 A48 1.92907 0.00000 -0.00008 0.00000 -0.00008 1.92899 A49 1.89905 0.00002 0.00003 0.00010 0.00014 1.89919 A50 1.92123 -0.00002 0.00007 -0.00022 -0.00015 1.92108 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14072 0.00000 0.00008 -0.00006 0.00003 -3.14069 D3 3.14072 0.00000 -0.00008 0.00006 -0.00003 3.14069 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.01529 0.00000 -0.00005 0.00009 0.00004 0.01533 D6 -2.13453 0.00000 -0.00003 0.00005 0.00002 -2.13452 D7 2.14370 0.00000 -0.00010 0.00007 -0.00003 2.14366 D8 -3.12545 0.00001 0.00004 0.00003 0.00007 -3.12539 D9 1.00791 0.00001 0.00005 -0.00001 0.00004 1.00795 D10 -0.99704 0.00001 -0.00002 0.00001 -0.00001 -0.99705 D11 3.12545 -0.00001 -0.00004 -0.00003 -0.00007 3.12539 D12 -1.00791 -0.00001 -0.00005 0.00001 -0.00004 -1.00795 D13 0.99704 -0.00001 0.00002 -0.00001 0.00001 0.99705 D14 -0.01529 0.00000 0.00005 -0.00009 -0.00004 -0.01533 D15 2.13453 0.00000 0.00003 -0.00005 -0.00002 2.13452 D16 -2.14370 0.00000 0.00010 -0.00007 0.00003 -2.14366 D17 0.95471 0.00001 0.00005 -0.00001 0.00004 0.95475 D18 -1.16828 0.00000 0.00000 0.00001 0.00002 -1.16827 D19 3.07828 0.00000 0.00004 -0.00003 0.00001 3.07828 D20 3.12044 0.00000 0.00003 -0.00002 0.00001 3.12045 D21 0.99745 0.00000 -0.00002 0.00000 -0.00002 0.99743 D22 -1.03918 0.00000 0.00002 -0.00004 -0.00003 -1.03921 D23 -1.08160 0.00001 0.00005 0.00004 0.00010 -1.08150 D24 3.07860 0.00000 0.00000 0.00007 0.00007 3.07867 D25 1.04197 0.00000 0.00004 0.00002 0.00006 1.04203 D26 -0.94625 0.00000 -0.00005 0.00000 -0.00005 -0.94630 D27 -3.09430 0.00000 0.00002 -0.00003 -0.00001 -3.09431 D28 1.09630 0.00000 0.00003 -0.00005 -0.00001 1.09629 D29 -3.10406 0.00000 0.00001 0.00005 0.00006 -3.10400 D30 1.03108 0.00000 0.00007 0.00003 0.00010 1.03118 D31 -1.06150 0.00000 0.00008 0.00001 0.00009 -1.06141 D32 1.08329 0.00000 -0.00003 -0.00002 -0.00004 1.08325 D33 -1.06475 0.00000 0.00004 -0.00004 0.00000 -1.06475 D34 3.12585 0.00000 0.00005 -0.00006 -0.00001 3.12584 D35 -3.07828 0.00000 -0.00004 0.00003 -0.00001 -3.07828 D36 1.16828 0.00000 0.00000 -0.00001 -0.00002 1.16827 D37 -0.95471 -0.00001 -0.00005 0.00001 -0.00004 -0.95475 D38 1.03918 0.00000 -0.00002 0.00004 0.00003 1.03921 D39 -0.99745 0.00000 0.00002 0.00000 0.00002 -0.99743 D40 -3.12044 0.00000 -0.00003 0.00002 -0.00001 -3.12045 D41 -1.04197 0.00000 -0.00004 -0.00002 -0.00006 -1.04203 D42 -3.07860 0.00000 0.00000 -0.00007 -0.00007 -3.07867 D43 1.08160 -0.00001 -0.00005 -0.00004 -0.00010 1.08150 D44 0.94625 0.00000 0.00005 0.00000 0.00005 0.94630 D45 3.09430 0.00000 -0.00002 0.00003 0.00001 3.09431 D46 -1.09630 0.00000 -0.00003 0.00005 0.00002 -1.09629 D47 3.10406 0.00000 -0.00001 -0.00005 -0.00006 3.10400 D48 -1.03108 0.00000 -0.00007 -0.00002 -0.00010 -1.03118 D49 1.06150 0.00000 -0.00008 -0.00001 -0.00009 1.06141 D50 -1.08329 0.00000 0.00003 0.00002 0.00004 -1.08325 D51 1.06475 0.00000 -0.00004 0.00005 0.00000 1.06475 D52 -3.12585 0.00000 -0.00005 0.00006 0.00001 -3.12584 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 2.10440 0.00000 0.00004 -0.00003 0.00001 2.10441 D55 -2.10975 0.00000 0.00004 0.00000 0.00004 -2.10971 D56 2.10975 0.00000 -0.00004 0.00000 -0.00004 2.10971 D57 -2.06904 0.00000 0.00001 -0.00004 -0.00003 -2.06907 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 -2.10440 0.00000 -0.00004 0.00003 -0.00001 -2.10441 D60 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D61 2.06904 0.00000 -0.00001 0.00003 0.00003 2.06907 D62 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D63 2.12051 0.00000 -0.00004 0.00000 -0.00003 2.12047 D64 -2.13731 0.00000 -0.00004 0.00010 0.00007 -2.13724 D65 -2.12051 0.00000 0.00004 0.00000 0.00003 -2.12047 D66 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D67 2.02537 0.00000 0.00000 0.00010 0.00010 2.02547 D68 2.13731 0.00000 0.00004 -0.00010 -0.00007 2.13724 D69 -2.02537 0.00000 0.00000 -0.00010 -0.00010 -2.02547 D70 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D71 1.86415 0.00001 0.00031 0.00015 0.00046 1.86460 D72 -0.22452 0.00000 0.00026 0.00016 0.00042 -0.22410 D73 -2.30603 0.00001 0.00030 0.00010 0.00041 -2.30562 D74 -1.86415 -0.00001 -0.00031 -0.00014 -0.00046 -1.86461 D75 0.22452 0.00000 -0.00026 -0.00016 -0.00042 0.22410 D76 2.30602 -0.00001 -0.00030 -0.00010 -0.00040 2.30562 D77 -0.37487 0.00001 0.00044 0.00027 0.00071 -0.37416 D78 1.73774 0.00000 0.00031 0.00028 0.00059 1.73834 D79 -2.43389 -0.00001 0.00036 0.00008 0.00044 -2.43345 D80 0.37487 -0.00001 -0.00044 -0.00027 -0.00071 0.37416 D81 -1.73774 0.00000 -0.00031 -0.00028 -0.00060 -1.73834 D82 2.43389 0.00001 -0.00036 -0.00008 -0.00044 2.43345 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001227 0.001800 YES RMS Displacement 0.000148 0.001200 YES Predicted change in Energy=-5.012300D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0866 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3387 -DE/DX = 0.0 ! ! R3 R(1,7) 1.511 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0866 -DE/DX = 0.0 ! ! R5 R(3,5) 1.511 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0939 -DE/DX = 0.0 ! ! R7 R(5,12) 1.5573 -DE/DX = 0.0 ! ! R8 R(5,16) 1.5493 -DE/DX = 0.0 ! ! R9 R(7,8) 1.0939 -DE/DX = 0.0 ! ! R10 R(7,9) 1.5573 -DE/DX = 0.0 ! ! R11 R(7,15) 1.5493 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0974 -DE/DX = 0.0 ! ! R13 R(9,11) 1.0941 -DE/DX = 0.0 ! ! R14 R(9,12) 1.556 -DE/DX = 0.0 ! ! R15 R(12,13) 1.0941 -DE/DX = 0.0 ! ! R16 R(12,14) 1.0974 -DE/DX = 0.0 ! ! R17 R(15,16) 1.5538 -DE/DX = -0.0001 ! ! R18 R(15,17) 1.0971 -DE/DX = 0.0 ! ! R19 R(15,20) 1.425 -DE/DX = 0.0001 ! ! R20 R(16,18) 1.0971 -DE/DX = 0.0 ! ! R21 R(16,19) 1.425 -DE/DX = 0.0001 ! ! R22 R(19,21) 1.4135 -DE/DX = 0.0 ! ! R23 R(20,21) 1.4135 -DE/DX = 0.0 ! ! R24 R(21,22) 1.0997 -DE/DX = 0.0 ! ! R25 R(21,23) 1.0968 -DE/DX = 0.0 ! ! A1 A(2,1,3) 124.0472 -DE/DX = 0.0 ! ! A2 A(2,1,7) 121.5123 -DE/DX = 0.0 ! ! A3 A(3,1,7) 114.4405 -DE/DX = 0.0 ! ! A4 A(1,3,4) 124.0472 -DE/DX = 0.0 ! ! A5 A(1,3,5) 114.4405 -DE/DX = 0.0 ! ! A6 A(4,3,5) 121.5123 -DE/DX = 0.0 ! ! A7 A(3,5,6) 112.5825 -DE/DX = 0.0 ! ! A8 A(3,5,12) 108.2597 -DE/DX = 0.0 ! ! A9 A(3,5,16) 108.8346 -DE/DX = 0.0 ! ! A10 A(6,5,12) 111.069 -DE/DX = 0.0 ! ! A11 A(6,5,16) 109.7826 -DE/DX = 0.0 ! ! A12 A(12,5,16) 106.0766 -DE/DX = 0.0 ! ! A13 A(1,7,8) 112.5825 -DE/DX = 0.0 ! ! A14 A(1,7,9) 108.2596 -DE/DX = 0.0 ! ! A15 A(1,7,15) 108.8346 -DE/DX = 0.0 ! ! A16 A(8,7,9) 111.069 -DE/DX = 0.0 ! ! A17 A(8,7,15) 109.7826 -DE/DX = 0.0 ! ! A18 A(9,7,15) 106.0766 -DE/DX = 0.0 ! ! A19 A(7,9,10) 109.5384 -DE/DX = 0.0 ! ! A20 A(7,9,11) 109.2239 -DE/DX = 0.0 ! ! A21 A(7,9,12) 109.3728 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.8328 -DE/DX = 0.0 ! ! A23 A(10,9,12) 110.8463 -DE/DX = 0.0 ! ! A24 A(11,9,12) 110.98 -DE/DX = 0.0 ! ! A25 A(5,12,9) 109.3728 -DE/DX = 0.0 ! ! A26 A(5,12,13) 109.2239 -DE/DX = 0.0 ! ! A27 A(5,12,14) 109.5384 -DE/DX = 0.0 ! ! A28 A(9,12,13) 110.98 -DE/DX = 0.0 ! ! A29 A(9,12,14) 110.8463 -DE/DX = 0.0 ! ! A30 A(13,12,14) 106.8328 -DE/DX = 0.0 ! ! A31 A(7,15,16) 109.5188 -DE/DX = 0.0 ! ! A32 A(7,15,17) 109.3555 -DE/DX = 0.0 ! ! A33 A(7,15,20) 113.7507 -DE/DX = 0.0 ! ! A34 A(16,15,17) 111.9965 -DE/DX = 0.0 ! ! A35 A(16,15,20) 104.9214 -DE/DX = 0.0 ! ! A36 A(17,15,20) 107.2743 -DE/DX = 0.0 ! ! A37 A(5,16,15) 109.5188 -DE/DX = 0.0 ! ! A38 A(5,16,18) 109.3555 -DE/DX = 0.0 ! ! A39 A(5,16,19) 113.7507 -DE/DX = 0.0 ! ! A40 A(15,16,18) 111.9965 -DE/DX = 0.0 ! ! A41 A(15,16,19) 104.9214 -DE/DX = 0.0 ! ! A42 A(18,16,19) 107.2743 -DE/DX = 0.0 ! ! A43 A(16,19,21) 108.7574 -DE/DX = 0.0 ! ! A44 A(15,20,21) 108.7574 -DE/DX = 0.0 ! ! A45 A(19,21,20) 108.0348 -DE/DX = 0.0 ! ! A46 A(19,21,22) 110.5276 -DE/DX = 0.0 ! ! A47 A(19,21,23) 108.8076 -DE/DX = 0.0 ! ! A48 A(20,21,22) 110.5276 -DE/DX = 0.0 ! ! A49 A(20,21,23) 108.8075 -DE/DX = 0.0 ! ! A50 A(22,21,23) 110.0784 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 0.0 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -179.9498 -DE/DX = 0.0 ! ! D3 D(7,1,3,4) 179.9499 -DE/DX = 0.0 ! ! D4 D(7,1,3,5) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,7,8) 0.8761 -DE/DX = 0.0 ! ! D6 D(2,1,7,9) -122.2998 -DE/DX = 0.0 ! ! D7 D(2,1,7,15) 122.8248 -DE/DX = 0.0 ! ! D8 D(3,1,7,8) -179.0752 -DE/DX = 0.0 ! ! D9 D(3,1,7,9) 57.749 -DE/DX = 0.0 ! ! D10 D(3,1,7,15) -57.1264 -DE/DX = 0.0 ! ! D11 D(1,3,5,6) 179.0752 -DE/DX = 0.0 ! ! D12 D(1,3,5,12) -57.749 -DE/DX = 0.0 ! ! D13 D(1,3,5,16) 57.1264 -DE/DX = 0.0 ! ! D14 D(4,3,5,6) -0.8761 -DE/DX = 0.0 ! ! D15 D(4,3,5,12) 122.2998 -DE/DX = 0.0 ! ! D16 D(4,3,5,16) -122.8248 -DE/DX = 0.0 ! ! D17 D(3,5,12,9) 54.7007 -DE/DX = 0.0 ! ! D18 D(3,5,12,13) -66.9376 -DE/DX = 0.0 ! ! D19 D(3,5,12,14) 176.3722 -DE/DX = 0.0 ! ! D20 D(6,5,12,9) 178.7878 -DE/DX = 0.0 ! ! D21 D(6,5,12,13) 57.1495 -DE/DX = 0.0 ! ! D22 D(6,5,12,14) -59.5406 -DE/DX = 0.0 ! ! D23 D(16,5,12,9) -61.971 -DE/DX = 0.0 ! ! D24 D(16,5,12,13) 176.3907 -DE/DX = 0.0 ! ! D25 D(16,5,12,14) 59.7005 -DE/DX = 0.0 ! ! D26 D(3,5,16,15) -54.2164 -DE/DX = 0.0 ! ! D27 D(3,5,16,18) -177.2902 -DE/DX = 0.0 ! ! D28 D(3,5,16,19) 62.8136 -DE/DX = 0.0 ! ! D29 D(6,5,16,15) -177.8496 -DE/DX = 0.0 ! ! D30 D(6,5,16,18) 59.0766 -DE/DX = 0.0 ! ! D31 D(6,5,16,19) -60.8196 -DE/DX = 0.0 ! ! D32 D(12,5,16,15) 62.068 -DE/DX = 0.0 ! ! D33 D(12,5,16,18) -61.0058 -DE/DX = 0.0 ! ! D34 D(12,5,16,19) 179.098 -DE/DX = 0.0 ! ! D35 D(1,7,9,10) -176.3723 -DE/DX = 0.0 ! ! D36 D(1,7,9,11) 66.9376 -DE/DX = 0.0 ! ! D37 D(1,7,9,12) -54.7007 -DE/DX = 0.0 ! ! D38 D(8,7,9,10) 59.5406 -DE/DX = 0.0 ! ! D39 D(8,7,9,11) -57.1495 -DE/DX = 0.0 ! ! D40 D(8,7,9,12) -178.7878 -DE/DX = 0.0 ! ! D41 D(15,7,9,10) -59.7006 -DE/DX = 0.0 ! ! D42 D(15,7,9,11) -176.3907 -DE/DX = 0.0 ! ! D43 D(15,7,9,12) 61.971 -DE/DX = 0.0 ! ! D44 D(1,7,15,16) 54.2163 -DE/DX = 0.0 ! ! D45 D(1,7,15,17) 177.2901 -DE/DX = 0.0 ! ! D46 D(1,7,15,20) -62.8136 -DE/DX = 0.0 ! ! D47 D(8,7,15,16) 177.8495 -DE/DX = 0.0 ! ! D48 D(8,7,15,17) -59.0767 -DE/DX = 0.0 ! ! D49 D(8,7,15,20) 60.8196 -DE/DX = 0.0 ! ! D50 D(9,7,15,16) -62.0681 -DE/DX = 0.0 ! ! D51 D(9,7,15,17) 61.0057 -DE/DX = 0.0 ! ! D52 D(9,7,15,20) -179.098 -DE/DX = 0.0 ! ! D53 D(7,9,12,5) 0.0 -DE/DX = 0.0 ! ! D54 D(7,9,12,13) 120.5731 -DE/DX = 0.0 ! ! D55 D(7,9,12,14) -120.8796 -DE/DX = 0.0 ! ! D56 D(10,9,12,5) 120.8797 -DE/DX = 0.0 ! ! D57 D(10,9,12,13) -118.5473 -DE/DX = 0.0 ! ! D58 D(10,9,12,14) 0.0 -DE/DX = 0.0 ! ! D59 D(11,9,12,5) -120.573 -DE/DX = 0.0 ! ! D60 D(11,9,12,13) 0.0 -DE/DX = 0.0 ! ! D61 D(11,9,12,14) 118.5473 -DE/DX = 0.0 ! ! D62 D(7,15,16,5) 0.0 -DE/DX = 0.0 ! ! D63 D(7,15,16,18) 121.4962 -DE/DX = 0.0 ! ! D64 D(7,15,16,19) -122.4586 -DE/DX = 0.0 ! ! D65 D(17,15,16,5) -121.496 -DE/DX = 0.0 ! ! D66 D(17,15,16,18) 0.0001 -DE/DX = 0.0 ! ! D67 D(17,15,16,19) 116.0453 -DE/DX = 0.0 ! ! D68 D(20,15,16,5) 122.4587 -DE/DX = 0.0 ! ! D69 D(20,15,16,18) -116.0452 -DE/DX = 0.0 ! ! D70 D(20,15,16,19) 0.0001 -DE/DX = 0.0 ! ! D71 D(7,15,20,21) 106.8077 -DE/DX = 0.0 ! ! D72 D(16,15,20,21) -12.864 -DE/DX = 0.0 ! ! D73 D(17,15,20,21) -132.1256 -DE/DX = 0.0 ! ! D74 D(5,16,19,21) -106.8078 -DE/DX = 0.0 ! ! D75 D(15,16,19,21) 12.8638 -DE/DX = 0.0 ! ! D76 D(18,16,19,21) 132.1255 -DE/DX = 0.0 ! ! D77 D(16,19,21,20) -21.4784 -DE/DX = 0.0 ! ! D78 D(16,19,21,22) 99.5653 -DE/DX = 0.0 ! ! D79 D(16,19,21,23) -139.4517 -DE/DX = 0.0 ! ! D80 D(15,20,21,19) 21.4785 -DE/DX = 0.0 ! ! D81 D(15,20,21,22) -99.5653 -DE/DX = 0.0 ! ! D82 D(15,20,21,23) 139.4518 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.356503 1.314481 0.017527 2 1 0 2.426286 1.922851 0.915204 3 6 0 2.356500 -0.024268 0.017500 4 1 0 2.426280 -0.632676 0.915151 5 6 0 2.251084 -0.649421 -1.354089 6 1 0 2.270050 -1.742670 -1.320052 7 6 0 2.251090 1.939691 -1.354036 8 1 0 2.270062 3.032938 -1.319954 9 6 0 0.945011 1.423142 -2.026659 10 1 0 0.880045 1.813703 -3.050200 11 1 0 0.080341 1.814880 -1.482579 12 6 0 0.945007 -0.132838 -2.026691 13 1 0 0.080335 -0.524594 -1.482628 14 1 0 0.880040 -0.523357 -3.050248 15 6 0 3.418889 1.422054 -2.230783 16 6 0 3.418885 -0.131754 -2.230814 17 1 0 3.323134 1.832977 -3.243455 18 1 0 3.323130 -0.542636 -3.243504 19 8 0 4.707393 -0.498687 -1.745382 20 8 0 4.707399 1.788962 -1.745337 21 6 0 5.327770 0.645125 -1.193202 22 1 0 5.231394 0.645104 -0.097689 23 1 0 6.386904 0.645128 -1.478004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086650 0.000000 3 C 1.338749 2.145231 0.000000 4 H 2.145231 2.555527 1.086650 0.000000 5 C 2.397781 3.434672 1.511021 2.276055 0.000000 6 H 3.338078 4.296141 2.179317 2.500526 1.093943 7 C 1.511021 2.276055 2.397781 3.434672 2.589111 8 H 2.179317 2.500526 3.338078 4.296141 3.682566 9 C 2.486527 3.331433 2.875045 3.882627 2.540412 10 H 3.440945 4.257605 3.868958 4.909137 3.289912 11 H 2.771576 3.356260 3.288404 4.152477 3.286550 12 C 2.875045 3.882627 2.486527 3.331433 1.557269 13 H 3.288404 4.152478 2.771576 3.356260 2.178130 14 H 3.868958 4.909137 3.440945 4.257605 2.184630 15 C 2.489003 3.336659 2.876681 3.886398 2.534436 16 C 2.876680 3.886397 2.489002 3.336658 1.549318 17 H 3.440526 4.255216 3.875251 4.917093 3.298681 18 H 3.875251 4.917093 3.440526 4.255215 2.174988 19 O 3.452841 4.259814 2.976495 3.507116 2.491844 20 O 2.976497 3.507118 3.452843 4.259816 3.483141 21 C 3.277549 3.807435 3.277550 3.807436 3.341816 22 H 2.954038 3.244568 2.954039 3.244570 3.483761 23 H 4.350722 4.800679 4.350722 4.800679 4.335461 6 7 8 9 10 6 H 0.000000 7 C 3.682566 0.000000 8 H 4.775608 1.093943 0.000000 9 C 3.503910 1.557269 2.201508 0.000000 10 H 4.192053 2.184630 2.532277 1.097449 0.000000 11 H 4.180598 2.178130 2.510974 1.094137 1.759819 12 C 2.201508 2.540412 3.503910 1.555980 2.200184 13 H 2.510974 3.286550 4.180598 2.199388 2.926509 14 H 2.532278 3.289911 4.192053 2.200184 2.337060 15 C 3.487798 1.549318 2.178155 2.482285 2.696398 16 C 2.178155 2.534436 3.487798 2.929067 3.301804 17 H 4.194487 2.174988 2.499745 2.702597 2.450797 18 H 2.499745 3.298682 4.194487 3.316692 3.399760 19 O 2.769303 3.483140 4.312070 4.234154 4.658143 20 O 4.312071 2.491844 2.769303 3.790584 4.043750 21 C 3.881663 3.341815 3.881661 4.528635 4.959463 22 H 3.995647 3.483759 3.995645 4.764384 5.386761 23 H 4.761829 4.335461 4.761828 5.524539 5.844901 11 12 13 14 15 11 H 0.000000 12 C 2.199388 0.000000 13 H 2.339474 1.094137 0.000000 14 H 2.926509 1.097449 1.759819 0.000000 15 C 3.443838 2.929067 3.936383 3.301803 0.000000 16 C 3.936384 2.482285 3.443838 2.696398 1.553808 17 H 3.690084 3.316690 4.378859 3.399757 1.097056 18 H 4.378860 2.702598 3.690085 2.450798 2.212415 19 O 5.179891 3.790584 4.634585 4.043751 2.363283 20 O 4.634585 4.234155 5.179892 4.658142 1.424969 21 C 5.384011 4.528636 5.384012 4.959463 2.307384 22 H 5.460737 4.764385 5.460738 5.386761 2.904982 23 H 6.414131 5.524539 6.414132 5.844901 3.159019 16 17 18 19 20 16 C 0.000000 17 H 2.212415 0.000000 18 H 1.097056 2.375613 0.000000 19 O 1.424969 3.097912 2.040217 0.000000 20 O 2.363282 2.040217 3.097911 2.287649 0.000000 21 C 2.307384 3.103723 3.103723 1.413533 1.413533 22 H 2.904982 3.866310 3.866310 2.073096 2.073096 23 H 3.159019 3.730213 3.730212 2.049527 2.049527 21 22 23 21 C 0.000000 22 H 1.099744 0.000000 23 H 1.096758 1.800132 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 -0.632222 0.669373 1.479902 2 1 0 -0.566538 1.277761 2.377876 3 6 0 -0.632222 -0.669376 1.479900 4 1 0 -0.566539 -1.277766 2.377873 5 6 0 -0.731374 -1.294556 0.107857 6 1 0 -0.712561 -2.387804 0.142001 7 6 0 -0.731373 1.294556 0.107859 8 1 0 -0.712560 2.387804 0.142006 9 6 0 -2.034367 0.777991 -0.570709 10 1 0 -2.094661 1.168532 -1.594543 11 1 0 -2.901513 1.169738 -0.030590 12 6 0 -2.034367 -0.777989 -0.570711 13 1 0 -2.901513 -1.169736 -0.030593 14 1 0 -2.094661 -1.168528 -1.594546 15 6 0 0.440417 0.776904 -0.763537 16 6 0 0.440417 -0.776903 -0.763538 17 1 0 0.349285 1.187808 -1.776644 18 1 0 0.349286 -1.187805 -1.776646 19 8 0 1.726696 -1.143825 -0.272221 20 8 0 1.726697 1.143825 -0.272221 21 6 0 2.344543 0.000000 0.282763 22 1 0 2.243167 0.000000 1.377825 23 1 0 3.404966 0.000000 0.002799 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0406859 1.1622976 1.0592411 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14800 -19.14800 -10.27034 -10.23773 -10.23754 Alpha occ. eigenvalues -- -10.19232 -10.19229 -10.18888 -10.18870 -10.18219 Alpha occ. eigenvalues -- -10.18134 -1.07900 -0.98864 -0.86326 -0.75195 Alpha occ. eigenvalues -- -0.75089 -0.74210 -0.63941 -0.61384 -0.59422 Alpha occ. eigenvalues -- -0.59284 -0.52868 -0.49917 -0.49711 -0.48278 Alpha occ. eigenvalues -- -0.46344 -0.43817 -0.42541 -0.41012 -0.40008 Alpha occ. eigenvalues -- -0.39243 -0.38053 -0.37714 -0.34871 -0.34494 Alpha occ. eigenvalues -- -0.32557 -0.30906 -0.30232 -0.26194 -0.25765 Alpha occ. eigenvalues -- -0.23218 Alpha virt. eigenvalues -- 0.01747 0.07617 0.09739 0.11676 0.12680 Alpha virt. eigenvalues -- 0.13942 0.14529 0.14550 0.16194 0.16358 Alpha virt. eigenvalues -- 0.16520 0.18413 0.18544 0.19513 0.20679 Alpha virt. eigenvalues -- 0.21161 0.22474 0.22840 0.23841 0.23983 Alpha virt. eigenvalues -- 0.25682 0.28436 0.31690 0.34493 0.41231 Alpha virt. eigenvalues -- 0.41458 0.48269 0.50701 0.52716 0.53560 Alpha virt. eigenvalues -- 0.54080 0.55994 0.56469 0.58144 0.59631 Alpha virt. eigenvalues -- 0.60763 0.61680 0.63709 0.63901 0.65524 Alpha virt. eigenvalues -- 0.68625 0.68655 0.70834 0.73029 0.75259 Alpha virt. eigenvalues -- 0.79419 0.80298 0.81774 0.82567 0.83885 Alpha virt. eigenvalues -- 0.84188 0.85425 0.85602 0.85728 0.87661 Alpha virt. eigenvalues -- 0.88861 0.88950 0.89936 0.91902 0.93155 Alpha virt. eigenvalues -- 0.94839 0.96236 0.96405 0.97722 1.00864 Alpha virt. eigenvalues -- 1.07007 1.10732 1.10840 1.14720 1.17860 Alpha virt. eigenvalues -- 1.19558 1.21593 1.27200 1.28479 1.30088 Alpha virt. eigenvalues -- 1.38528 1.39304 1.47962 1.49597 1.50325 Alpha virt. eigenvalues -- 1.56647 1.61879 1.63617 1.68134 1.70706 Alpha virt. eigenvalues -- 1.70786 1.71253 1.74657 1.74988 1.76173 Alpha virt. eigenvalues -- 1.79894 1.83462 1.85149 1.86530 1.87803 Alpha virt. eigenvalues -- 1.92831 1.95743 1.95929 1.99932 2.01307 Alpha virt. eigenvalues -- 2.02660 2.04321 2.04577 2.05992 2.11050 Alpha virt. eigenvalues -- 2.11796 2.13719 2.21859 2.22234 2.24537 Alpha virt. eigenvalues -- 2.25094 2.28207 2.28517 2.31064 2.36417 Alpha virt. eigenvalues -- 2.41737 2.42058 2.44679 2.45428 2.48378 Alpha virt. eigenvalues -- 2.49438 2.54686 2.58989 2.63036 2.66728 Alpha virt. eigenvalues -- 2.67462 2.69678 2.69986 2.70300 2.74316 Alpha virt. eigenvalues -- 2.81970 2.84354 2.87859 2.88833 2.93729 Alpha virt. eigenvalues -- 2.97039 3.14581 4.02867 4.18226 4.20414 Alpha virt. eigenvalues -- 4.27530 4.29375 4.41847 4.42206 4.56475 Alpha virt. eigenvalues -- 4.57010 4.72382 4.98117 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.14800 -19.14800 -10.27034 -10.23773 -10.23754 1 1 C 1S 0.00001 -0.00001 -0.00005 -0.00012 0.00020 2 2S 0.00000 -0.00006 -0.00010 -0.00028 0.00057 3 2PX 0.00003 0.00002 -0.00006 -0.00001 -0.00003 4 2PY 0.00000 0.00004 0.00003 0.00007 0.00006 5 2PZ -0.00002 0.00000 0.00000 0.00016 -0.00023 6 3S -0.00008 0.00025 0.00091 0.00003 -0.00294 7 3PX -0.00003 0.00003 0.00005 -0.00001 -0.00009 8 3PY 0.00002 -0.00005 0.00012 -0.00040 0.00207 9 3PZ 0.00001 -0.00019 -0.00044 -0.00041 0.00107 10 4XX 0.00004 -0.00001 -0.00010 -0.00009 0.00016 11 4YY 0.00003 0.00000 -0.00004 -0.00009 0.00020 12 4ZZ 0.00002 0.00000 -0.00002 -0.00008 0.00014 13 4XY 0.00002 0.00000 0.00001 -0.00006 0.00009 14 4XZ -0.00001 -0.00002 0.00001 -0.00008 0.00011 15 4YZ 0.00000 -0.00001 -0.00002 -0.00003 -0.00007 16 2 H 1S 0.00000 0.00000 0.00000 0.00008 -0.00008 17 2S 0.00002 0.00008 -0.00001 0.00025 -0.00057 18 3 C 1S -0.00001 -0.00001 -0.00005 -0.00012 -0.00020 19 2S 0.00000 -0.00006 -0.00010 -0.00028 -0.00057 20 2PX -0.00003 0.00002 -0.00006 -0.00001 0.00003 21 2PY 0.00000 -0.00004 -0.00003 -0.00007 0.00006 22 2PZ 0.00002 0.00000 0.00000 0.00016 0.00023 23 3S 0.00009 0.00025 0.00091 0.00003 0.00294 24 3PX 0.00003 0.00003 0.00005 -0.00001 0.00009 25 3PY 0.00002 0.00005 -0.00012 0.00040 0.00207 26 3PZ -0.00001 -0.00019 -0.00044 -0.00041 -0.00107 27 4XX -0.00004 -0.00001 -0.00010 -0.00009 -0.00016 28 4YY -0.00003 0.00000 -0.00004 -0.00009 -0.00020 29 4ZZ -0.00002 0.00000 -0.00002 -0.00008 -0.00014 30 4XY 0.00002 0.00000 -0.00001 0.00006 0.00009 31 4XZ 0.00001 -0.00002 0.00001 -0.00008 -0.00011 32 4YZ 0.00000 0.00001 0.00002 0.00003 -0.00007 33 4 H 1S 0.00000 0.00000 0.00000 0.00008 0.00008 34 2S -0.00002 0.00008 -0.00001 0.00025 0.00057 35 5 C 1S -0.00001 0.00001 0.00004 0.00138 0.00137 36 2S -0.00005 0.00006 0.00017 -0.00022 -0.00041 37 2PX -0.00004 0.00005 -0.00002 -0.00008 0.00020 38 2PY -0.00002 0.00001 0.00003 -0.00004 -0.00002 39 2PZ -0.00001 0.00001 0.00001 -0.00002 -0.00029 40 3S -0.00011 -0.00001 -0.00110 0.00326 0.00560 41 3PX 0.00017 -0.00030 -0.00020 0.00182 0.00267 42 3PY 0.00005 -0.00017 -0.00067 0.00046 0.00144 43 3PZ 0.00006 -0.00027 -0.00051 -0.00050 -0.00020 44 4XX -0.00003 0.00000 0.00000 -0.00021 -0.00014 45 4YY -0.00003 0.00001 0.00001 -0.00011 -0.00020 46 4ZZ -0.00001 0.00002 0.00003 -0.00024 -0.00024 47 4XY 0.00002 -0.00003 -0.00004 0.00002 0.00007 48 4XZ -0.00002 0.00000 -0.00003 0.00006 0.00006 49 4YZ 0.00000 -0.00001 -0.00003 0.00003 0.00002 50 6 H 1S -0.00001 0.00001 0.00001 -0.00016 -0.00014 51 2S 0.00003 -0.00006 -0.00021 0.00006 -0.00002 52 7 C 1S 0.00001 0.00001 0.00004 0.00138 -0.00137 53 2S 0.00005 0.00006 0.00017 -0.00022 0.00041 54 2PX 0.00004 0.00005 -0.00002 -0.00008 -0.00020 55 2PY -0.00002 -0.00001 -0.00003 0.00004 -0.00002 56 2PZ 0.00001 0.00001 0.00001 -0.00002 0.00029 57 3S 0.00011 -0.00001 -0.00110 0.00326 -0.00560 58 3PX -0.00018 -0.00030 -0.00020 0.00182 -0.00267 59 3PY 0.00005 0.00016 0.00067 -0.00046 0.00144 60 3PZ -0.00006 -0.00027 -0.00051 -0.00050 0.00020 61 4XX 0.00003 0.00000 0.00000 -0.00021 0.00014 62 4YY 0.00003 0.00001 0.00001 -0.00011 0.00020 63 4ZZ 0.00001 0.00002 0.00003 -0.00024 0.00024 64 4XY 0.00002 0.00003 0.00004 -0.00002 0.00007 65 4XZ 0.00002 0.00000 -0.00003 0.00006 -0.00006 66 4YZ 0.00000 0.00001 0.00003 -0.00003 0.00002 67 8 H 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0.69711 91 2PY 0.68298 92 2PZ 0.71298 93 3S 0.59657 94 3PX 0.29641 95 3PY 0.27492 96 3PZ 0.31778 97 4XX 0.00155 98 4YY -0.00242 99 4ZZ 0.00533 100 4XY 0.00710 101 4XZ 0.00687 102 4YZ 0.00696 103 13 H 1S 0.53091 104 2S 0.32221 105 14 H 1S 0.53121 106 2S 0.33292 107 15 C 1S 1.99261 108 2S 0.69756 109 2PX 0.60435 110 2PY 0.70764 111 2PZ 0.71347 112 3S 0.48199 113 3PX 0.13255 114 3PY 0.23491 115 3PZ 0.25930 116 4XX 0.00637 117 4YY -0.00086 118 4ZZ 0.00668 119 4XY 0.01078 120 4XZ 0.01509 121 4YZ 0.00783 122 16 C 1S 1.99261 123 2S 0.69756 124 2PX 0.60435 125 2PY 0.70764 126 2PZ 0.71347 127 3S 0.48199 128 3PX 0.13255 129 3PY 0.23491 130 3PZ 0.25930 131 4XX 0.00637 132 4YY -0.00086 133 4ZZ 0.00668 134 4XY 0.01078 135 4XZ 0.01509 136 4YZ 0.00783 137 17 H 1S 0.53916 138 2S 0.32744 139 18 H 1S 0.53916 140 2S 0.32744 141 19 O 1S 1.99232 142 2S 0.89334 143 2PX 0.87749 144 2PY 0.96183 145 2PZ 1.07858 146 3S 1.01987 147 3PX 0.47568 148 3PY 0.56538 149 3PZ 0.63507 150 4XX 0.00631 151 4YY -0.00268 152 4ZZ -0.01086 153 4XY 0.00775 154 4XZ 0.00335 155 4YZ 0.00529 156 20 O 1S 1.99232 157 2S 0.89334 158 2PX 0.87749 159 2PY 0.96183 160 2PZ 1.07858 161 3S 1.01987 162 3PX 0.47568 163 3PY 0.56538 164 3PZ 0.63507 165 4XX 0.00631 166 4YY -0.00268 167 4ZZ -0.01086 168 4XY 0.00775 169 4XZ 0.00335 170 4YZ 0.00529 171 21 C 1S 1.99195 172 2S 0.70945 173 2PX 0.71840 174 2PY 0.53872 175 2PZ 0.73217 176 3S 0.44131 177 3PX 0.23053 178 3PY 0.10519 179 3PZ 0.24303 180 4XX 0.01302 181 4YY 0.00460 182 4ZZ 0.01385 183 4XY 0.01904 184 4XZ 0.00722 185 4YZ 0.02011 186 22 H 1S 0.54247 187 2S 0.33106 188 23 H 1S 0.54209 189 2S 0.31911 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.941697 0.367828 0.664726 -0.047095 -0.045469 0.006232 2 H 0.367828 0.592201 -0.047095 -0.006758 0.005446 -0.000137 3 C 0.664726 -0.047095 4.941697 0.367828 0.360505 -0.036686 4 H -0.047095 -0.006758 0.367828 0.592201 -0.042708 -0.005661 5 C -0.045469 0.005446 0.360505 -0.042708 5.082385 0.369219 6 H 0.006232 -0.000137 -0.036686 -0.005661 0.369219 0.606830 7 C 0.360505 -0.042708 -0.045469 0.005446 0.008008 0.000148 8 H -0.036686 -0.005661 0.006232 -0.000137 0.000148 0.000001 9 C -0.029883 0.003026 -0.030771 -0.000116 -0.043913 0.005288 10 H 0.005205 -0.000170 0.000968 0.000018 0.001133 -0.000157 11 H -0.004543 0.000506 0.002201 -0.000009 0.001518 -0.000133 12 C -0.030771 -0.000116 -0.029883 0.003026 0.327552 -0.036562 13 H 0.002201 -0.000009 -0.004543 0.000506 -0.025572 -0.002562 14 H 0.000968 0.000018 0.005205 -0.000170 -0.036319 -0.001858 15 C -0.026687 0.002309 -0.028431 0.000063 -0.048107 0.005480 16 C -0.028431 0.000063 -0.026687 0.002309 0.343218 -0.037270 17 H 0.005960 -0.000173 0.000872 0.000019 0.002838 -0.000193 18 H 0.000872 0.000019 0.005960 -0.000173 -0.064674 -0.003932 19 O -0.000935 -0.000027 0.005344 0.000132 -0.049861 0.000432 20 O 0.005344 0.000132 -0.000935 -0.000027 0.000024 -0.000065 21 C 0.001171 -0.000082 0.001171 -0.000082 0.000408 -0.000365 22 H 0.001422 0.000313 0.001422 0.000313 0.002649 0.000090 23 H 0.000368 -0.000003 0.000368 -0.000003 -0.000444 -0.000004 7 8 9 10 11 12 1 C 0.360505 -0.036686 -0.029883 0.005205 -0.004543 -0.030771 2 H -0.042708 -0.005661 0.003026 -0.000170 0.000506 -0.000116 3 C -0.045469 0.006232 -0.030771 0.000968 0.002201 -0.029883 4 H 0.005446 -0.000137 -0.000116 0.000018 -0.000009 0.003026 5 C 0.008008 0.000148 -0.043913 0.001133 0.001518 0.327552 6 H 0.000148 0.000001 0.005288 -0.000157 -0.000133 -0.036562 7 C 5.082385 0.369219 0.327552 -0.036319 -0.025572 -0.043913 8 H 0.369219 0.606830 -0.036562 -0.001858 -0.002562 0.005288 9 C 0.327552 -0.036562 5.111681 0.360620 0.367222 0.351543 10 H -0.036319 -0.001858 0.360620 0.605967 -0.036783 -0.032473 11 H -0.025572 -0.002562 0.367222 -0.036783 0.583397 -0.030269 12 C -0.043913 0.005288 0.351543 -0.032473 -0.030269 5.111681 13 H 0.001518 -0.000133 -0.030269 0.004279 -0.009863 0.367222 14 H 0.001133 -0.000157 -0.032473 -0.008683 0.004279 0.360620 15 C 0.343218 -0.037270 -0.033795 -0.005205 0.003783 -0.016249 16 C -0.048107 0.005480 -0.016249 0.001435 0.000220 -0.033795 17 H -0.064674 -0.003932 0.000160 0.006535 -0.000230 0.000491 18 H 0.002838 -0.000193 0.000491 -0.000441 0.000020 0.000160 19 O 0.000024 -0.000065 0.000215 0.000001 0.000001 0.002811 20 O -0.049861 0.000432 0.002811 0.000069 -0.000061 0.000215 21 C 0.000408 -0.000365 -0.000047 -0.000008 0.000002 -0.000047 22 H 0.002649 0.000090 -0.000086 -0.000003 0.000001 -0.000086 23 H -0.000444 -0.000004 0.000014 0.000000 0.000000 0.000014 13 14 15 16 17 18 1 C 0.002201 0.000968 -0.026687 -0.028431 0.005960 0.000872 2 H -0.000009 0.000018 0.002309 0.000063 -0.000173 0.000019 3 C -0.004543 0.005205 -0.028431 -0.026687 0.000872 0.005960 4 H 0.000506 -0.000170 0.000063 0.002309 0.000019 -0.000173 5 C -0.025572 -0.036319 -0.048107 0.343218 0.002838 -0.064674 6 H -0.002562 -0.001858 0.005480 -0.037270 -0.000193 -0.003932 7 C 0.001518 0.001133 0.343218 -0.048107 -0.064674 0.002838 8 H -0.000133 -0.000157 -0.037270 0.005480 -0.003932 -0.000193 9 C -0.030269 -0.032473 -0.033795 -0.016249 0.000160 0.000491 10 H 0.004279 -0.008683 -0.005205 0.001435 0.006535 -0.000441 11 H -0.009863 0.004279 0.003783 0.000220 -0.000230 0.000020 12 C 0.367222 0.360620 -0.016249 -0.033795 0.000491 0.000160 13 H 0.583397 -0.036783 0.000220 0.003783 0.000020 -0.000230 14 H -0.036783 0.605967 0.001435 -0.005205 -0.000441 0.006535 15 C 0.000220 0.001435 4.892630 0.331143 0.365726 -0.034798 16 C 0.003783 -0.005205 0.331143 4.892630 -0.034798 0.365726 17 H 0.000020 -0.000441 0.365726 -0.034798 0.627299 -0.005568 18 H -0.000230 0.006535 -0.034798 0.365726 -0.005568 0.627299 19 O -0.000061 0.000069 -0.036361 0.246287 0.002296 -0.041649 20 O 0.000001 0.000001 0.246287 -0.036361 -0.041649 0.002296 21 C 0.000002 -0.000008 -0.059602 -0.059602 0.006309 0.006309 22 H 0.000001 -0.000003 0.001235 0.001235 -0.000527 -0.000527 23 H 0.000000 0.000000 0.003253 0.003252 0.000260 0.000260 19 20 21 22 23 1 C -0.000935 0.005344 0.001171 0.001422 0.000368 2 H -0.000027 0.000132 -0.000082 0.000313 -0.000003 3 C 0.005344 -0.000935 0.001171 0.001422 0.000368 4 H 0.000132 -0.000027 -0.000082 0.000313 -0.000003 5 C -0.049861 0.000024 0.000408 0.002649 -0.000444 6 H 0.000432 -0.000065 -0.000365 0.000090 -0.000004 7 C 0.000024 -0.049861 0.000408 0.002649 -0.000444 8 H -0.000065 0.000432 -0.000365 0.000090 -0.000004 9 C 0.000215 0.002811 -0.000047 -0.000086 0.000014 10 H 0.000001 0.000069 -0.000008 -0.000003 0.000000 11 H 0.000001 -0.000061 0.000002 0.000001 0.000000 12 C 0.002811 0.000215 -0.000047 -0.000086 0.000014 13 H -0.000061 0.000001 0.000002 0.000001 0.000000 14 H 0.000069 0.000001 -0.000008 -0.000003 0.000000 15 C -0.036361 0.246287 -0.059602 0.001235 0.003253 16 C 0.246287 -0.036361 -0.059602 0.001235 0.003252 17 H 0.002296 -0.041649 0.006309 -0.000527 0.000260 18 H -0.041649 0.002296 0.006309 -0.000527 0.000260 19 O 8.247638 -0.048662 0.264797 -0.049626 -0.034084 20 O -0.048662 8.247638 0.264797 -0.049626 -0.034084 21 C 0.264797 0.264797 4.639607 0.358832 0.364983 22 H -0.049626 -0.049626 0.358832 0.673620 -0.069857 23 H -0.034084 -0.034084 0.364983 -0.069857 0.627349 Mulliken charges: 1 1 C -0.113998 2 H 0.131078 3 C -0.113998 4 H 0.131078 5 C -0.147984 6 H 0.131865 7 C -0.147984 8 H 0.131865 9 C -0.276459 10 H 0.135870 11 H 0.146875 12 C -0.276459 13 H 0.146875 14 H 0.135870 15 C 0.129724 16 C 0.129724 17 H 0.133402 18 H 0.133402 19 O -0.508716 20 O -0.508716 21 C 0.211411 22 H 0.126467 23 H 0.138807 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.017080 3 C 0.017080 5 C -0.016118 7 C -0.016118 9 C 0.006286 12 C 0.006286 15 C 0.263126 16 C 0.263126 19 O -0.508716 20 O -0.508716 21 C 0.476684 Electronic spatial extent (au): = 1343.1036 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6754 Y= 0.0000 Z= 0.0882 Tot= 1.6778 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8811 YY= -66.7229 ZZ= -62.1816 XY= 0.0000 XZ= 1.9488 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9526 YY= -1.7944 ZZ= 2.7469 XY= 0.0000 XZ= 1.9488 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 21.3697 YYY= 0.0000 ZZZ= -1.2828 XYY= -6.8158 XXY= 0.0000 XXZ= 3.2843 XZZ= 5.0456 YZZ= 0.0000 YYZ= 1.6155 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -894.7017 YYYY= -445.6100 ZZZZ= -349.6687 XXXY= 0.0000 XXXZ= 5.4142 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -2.3192 ZZZY= 0.0000 XXYY= -250.0531 XXZZ= -222.8157 YYZZ= -128.5712 XXYZ= 0.0000 YYXZ= -0.8283 ZZXY= 0.0000 N-N= 6.749066131505D+02 E-N=-2.515053755489D+03 KE= 4.960199763623D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.148004 29.025979 2 O -19.147999 29.025868 3 O -10.270338 15.888441 4 O -10.237730 15.886682 5 O -10.237544 15.894772 6 O -10.192321 15.894564 7 O -10.192293 15.885559 8 O -10.188883 15.882878 9 O -10.188703 15.889439 10 O -10.182187 15.875087 11 O -10.181336 15.888670 12 O -1.079004 2.271090 13 O -0.988643 2.734629 14 O -0.863258 1.364113 15 O -0.751948 1.611599 16 O -0.750885 1.498670 17 O -0.742102 1.487953 18 O -0.639410 1.697248 19 O -0.613844 1.655556 20 O -0.594222 1.496209 21 O -0.592836 1.385346 22 O -0.528678 1.004352 23 O -0.499175 1.573286 24 O -0.497109 1.188454 25 O -0.482779 1.455074 26 O -0.463443 1.149503 27 O -0.438168 1.470879 28 O -0.425410 1.185418 29 O -0.410118 1.247953 30 O -0.400081 1.349452 31 O -0.392427 1.552669 32 O -0.380534 1.272573 33 O -0.377141 1.418583 34 O -0.348714 1.567187 35 O -0.344940 1.574101 36 O -0.325571 2.237076 37 O -0.309059 1.459703 38 O -0.302317 1.580025 39 O -0.261942 1.612209 40 O -0.257652 2.138172 41 O -0.232180 1.732964 42 V 0.017469 1.384898 43 V 0.076171 0.907066 44 V 0.097385 1.288849 45 V 0.116760 0.925706 46 V 0.126804 1.647515 47 V 0.139419 1.036994 48 V 0.145294 1.227538 49 V 0.145501 1.326065 50 V 0.161939 1.279274 51 V 0.163583 1.437119 52 V 0.165199 1.462185 53 V 0.184130 1.231472 54 V 0.185444 1.244472 55 V 0.195132 1.330528 56 V 0.206792 1.720958 57 V 0.211609 1.642388 58 V 0.224739 1.678881 59 V 0.228396 1.345012 60 V 0.238406 2.262718 61 V 0.239834 1.342936 62 V 0.256816 1.671844 63 V 0.284356 1.908823 64 V 0.316901 2.134018 65 V 0.344926 1.940994 66 V 0.412314 2.084218 67 V 0.414580 2.306757 68 V 0.482693 1.591793 69 V 0.507011 2.120540 70 V 0.527165 1.955130 71 V 0.535601 1.884556 72 V 0.540798 2.627000 73 V 0.559943 2.117023 74 V 0.564685 2.336915 75 V 0.581442 1.864690 76 V 0.596312 2.428201 77 V 0.607635 2.275307 78 V 0.616798 2.488713 79 V 0.637085 2.072867 80 V 0.639006 2.727387 81 V 0.655241 2.555912 82 V 0.686248 2.595891 83 V 0.686549 2.258092 84 V 0.708335 2.306681 85 V 0.730288 2.110505 86 V 0.752589 2.250410 87 V 0.794189 2.417481 88 V 0.802983 2.483152 89 V 0.817738 2.356041 90 V 0.825673 2.815878 91 V 0.838850 2.570432 92 V 0.841881 2.706107 93 V 0.854250 2.520537 94 V 0.856024 2.398339 95 V 0.857284 2.699939 96 V 0.876614 2.743623 97 V 0.888611 2.396612 98 V 0.889500 2.818867 99 V 0.899358 2.612437 100 V 0.919023 2.545506 101 V 0.931548 2.697229 102 V 0.948393 2.792776 103 V 0.962358 2.762709 104 V 0.964052 2.503738 105 V 0.977223 2.597612 106 V 1.008642 2.595914 107 V 1.070070 2.655763 108 V 1.107316 2.604108 109 V 1.108403 2.749575 110 V 1.147202 2.600385 111 V 1.178598 2.470608 112 V 1.195584 2.769827 113 V 1.215934 2.252886 114 V 1.272004 2.385669 115 V 1.284793 2.421371 116 V 1.300878 2.671132 117 V 1.385276 2.960362 118 V 1.393039 2.854084 119 V 1.479623 2.625835 120 V 1.495971 2.645314 121 V 1.503248 2.698775 122 V 1.566465 2.836011 123 V 1.618788 2.806169 124 V 1.636166 2.820494 125 V 1.681341 2.894475 126 V 1.707063 3.007274 127 V 1.707864 2.952999 128 V 1.712531 3.023377 129 V 1.746573 3.099278 130 V 1.749883 3.004564 131 V 1.761733 3.038215 132 V 1.798944 3.075335 133 V 1.834618 3.160423 134 V 1.851491 3.053065 135 V 1.865302 3.147537 136 V 1.878026 3.566519 137 V 1.928307 3.416687 138 V 1.957434 3.268097 139 V 1.959291 3.421984 140 V 1.999321 3.447029 141 V 2.013071 3.952879 142 V 2.026601 3.614265 143 V 2.043210 3.410268 144 V 2.045765 3.629254 145 V 2.059921 3.704471 146 V 2.110503 3.472698 147 V 2.117959 3.452020 148 V 2.137187 3.626208 149 V 2.218585 3.817099 150 V 2.222344 3.630895 151 V 2.245368 3.718281 152 V 2.250939 3.954380 153 V 2.282066 3.635575 154 V 2.285167 3.656075 155 V 2.310645 3.676164 156 V 2.364172 3.797309 157 V 2.417371 3.754904 158 V 2.420579 3.906939 159 V 2.446787 3.920771 160 V 2.454275 3.866001 161 V 2.483784 3.936189 162 V 2.494378 3.967506 163 V 2.546863 4.033790 164 V 2.589885 4.107260 165 V 2.630359 4.334964 166 V 2.667283 4.166697 167 V 2.674615 4.225479 168 V 2.696777 4.184090 169 V 2.699855 4.172210 170 V 2.702999 4.205266 171 V 2.743157 4.380072 172 V 2.819703 4.336327 173 V 2.843540 4.520624 174 V 2.878589 4.677371 175 V 2.888330 4.567135 176 V 2.937285 4.677538 177 V 2.970390 4.504520 178 V 3.145813 5.105367 179 V 4.028665 10.807886 180 V 4.182259 10.211083 181 V 4.204140 10.679786 182 V 4.275298 10.184721 183 V 4.293749 10.399079 184 V 4.418465 10.691727 185 V 4.422059 10.511250 186 V 4.564750 10.565205 187 V 4.570098 10.684285 188 V 4.723816 11.154865 189 V 4.981174 11.893041 Total kinetic energy from orbitals= 4.960199763623D+02 1|1| IMPERIAL COLLEGE-CHWS-271|FOpt|RB3LYP|6-31G(d)|C9H12O2|JH6215|15- Dec-2017|0||# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid= ultrafine pop=full gfprint||Title Card Required||0,1|C,2.3565031569,1. 3144808347,0.0175272911|H,2.4262864792,1.9228512905,0.9152038778|C,2.3 564997242,-0.0242679681,0.0174997794|H,2.4262799411,-0.6326756957,0.91 51513472|C,2.2510835534,-0.6494208097,-1.3540893615|H,2.2700497645,-1. 7426696633,-1.3200524018|C,2.251090105,1.9396905966,-1.3540361239|H,2. 2700617904,3.0329379591,-1.3199542796|C,0.945010905,1.4231417665,-2.02 66590747|H,0.8800448492,1.8137033558,-3.0501996412|H,0.0803411352,1.81 48798305,-1.4825789581|C,0.9450071265,-0.1328377565,-2.0266913208|H,0. 0803352002,-0.5245941853,-1.482627851|H,0.8800395905,-0.523356561,-3.0 50248121|C,3.418888858,1.422053802,-2.2307828973|C,3.4188853199,-0.131 7538416,-2.2308142808|H,3.3231341822,1.8329773792,-3.2434554375|H,3.32 31298867,-0.5426359985,-3.2435035713|O,4.7073930623,-0.4986874228,-1.7 453817201|O,4.7073989205,1.7889618235,-1.7453373156|C,5.3277698178,0.6 451249258,-1.1932017761|H,5.2313944094,0.6451037808,-0.0976886726|H,6. 386904152,0.6451279075,-1.4780044907||Version=EM64W-G09RevD.01|State=1 -A|HF=-500.5857096|RMSD=4.117e-009|RMSF=2.692e-005|Dipole=-0.6590062,0 .0000011,0.0376915|Quadrupole=-0.6949223,-1.3340638,2.0289861,-0.00003 05,1.4613472,-0.0000682|PG=C01 [X(C9H12O2)]||@ DESK: A WASTEBASKET WITH DRAWERS. Job cpu time: 0 days 0 hours 11 minutes 20.0 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 15 15:43:47 2017. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Exercise2\endo_irc_final_frame_B3l_product.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.3565031569,1.3144808347,0.0175272911 H,0,2.4262864792,1.9228512905,0.9152038778 C,0,2.3564997242,-0.0242679681,0.0174997794 H,0,2.4262799411,-0.6326756957,0.9151513472 C,0,2.2510835534,-0.6494208097,-1.3540893615 H,0,2.2700497645,-1.7426696633,-1.3200524018 C,0,2.251090105,1.9396905966,-1.3540361239 H,0,2.2700617904,3.0329379591,-1.3199542796 C,0,0.945010905,1.4231417665,-2.0266590747 H,0,0.8800448492,1.8137033558,-3.0501996412 H,0,0.0803411352,1.8148798305,-1.4825789581 C,0,0.9450071265,-0.1328377565,-2.0266913208 H,0,0.0803352002,-0.5245941853,-1.482627851 H,0,0.8800395905,-0.523356561,-3.050248121 C,0,3.418888858,1.422053802,-2.2307828973 C,0,3.4188853199,-0.1317538416,-2.2308142808 H,0,3.3231341822,1.8329773792,-3.2434554375 H,0,3.3231298867,-0.5426359985,-3.2435035713 O,0,4.7073930623,-0.4986874228,-1.7453817201 O,0,4.7073989205,1.7889618235,-1.7453373156 C,0,5.3277698178,0.6451249258,-1.1932017761 H,0,5.2313944094,0.6451037808,-0.0976886726 H,0,6.386904152,0.6451279075,-1.4780044907 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0866 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3387 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.511 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0866 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.511 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.0939 calculate D2E/DX2 analytically ! ! R7 R(5,12) 1.5573 calculate D2E/DX2 analytically ! ! R8 R(5,16) 1.5493 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.0939 calculate D2E/DX2 analytically ! ! R10 R(7,9) 1.5573 calculate D2E/DX2 analytically ! ! R11 R(7,15) 1.5493 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.0974 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.0941 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.556 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.0941 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.0974 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.5538 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.0971 calculate D2E/DX2 analytically ! ! R19 R(15,20) 1.425 calculate D2E/DX2 analytically ! ! R20 R(16,18) 1.0971 calculate D2E/DX2 analytically ! ! R21 R(16,19) 1.425 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.4135 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.4135 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.0997 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.0968 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 124.0472 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 121.5123 calculate D2E/DX2 analytically ! ! A3 A(3,1,7) 114.4405 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 124.0472 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 114.4405 calculate D2E/DX2 analytically ! ! A6 A(4,3,5) 121.5123 calculate D2E/DX2 analytically ! ! A7 A(3,5,6) 112.5825 calculate D2E/DX2 analytically ! ! A8 A(3,5,12) 108.2597 calculate D2E/DX2 analytically ! ! A9 A(3,5,16) 108.8346 calculate D2E/DX2 analytically ! ! A10 A(6,5,12) 111.069 calculate D2E/DX2 analytically ! ! A11 A(6,5,16) 109.7826 calculate D2E/DX2 analytically ! ! A12 A(12,5,16) 106.0766 calculate D2E/DX2 analytically ! ! A13 A(1,7,8) 112.5825 calculate D2E/DX2 analytically ! ! A14 A(1,7,9) 108.2596 calculate D2E/DX2 analytically ! ! A15 A(1,7,15) 108.8346 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 111.069 calculate D2E/DX2 analytically ! ! A17 A(8,7,15) 109.7826 calculate D2E/DX2 analytically ! ! A18 A(9,7,15) 106.0766 calculate D2E/DX2 analytically ! ! A19 A(7,9,10) 109.5384 calculate D2E/DX2 analytically ! ! A20 A(7,9,11) 109.2239 calculate D2E/DX2 analytically ! ! A21 A(7,9,12) 109.3728 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 106.8328 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 110.8463 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 110.98 calculate D2E/DX2 analytically ! ! A25 A(5,12,9) 109.3728 calculate D2E/DX2 analytically ! ! A26 A(5,12,13) 109.2239 calculate D2E/DX2 analytically ! ! A27 A(5,12,14) 109.5384 calculate D2E/DX2 analytically ! ! A28 A(9,12,13) 110.98 calculate D2E/DX2 analytically ! ! A29 A(9,12,14) 110.8463 calculate D2E/DX2 analytically ! ! A30 A(13,12,14) 106.8328 calculate D2E/DX2 analytically ! ! A31 A(7,15,16) 109.5188 calculate D2E/DX2 analytically ! ! A32 A(7,15,17) 109.3555 calculate D2E/DX2 analytically ! ! A33 A(7,15,20) 113.7507 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 111.9965 calculate D2E/DX2 analytically ! ! A35 A(16,15,20) 104.9214 calculate D2E/DX2 analytically ! ! A36 A(17,15,20) 107.2743 calculate D2E/DX2 analytically ! ! A37 A(5,16,15) 109.5188 calculate D2E/DX2 analytically ! ! A38 A(5,16,18) 109.3555 calculate D2E/DX2 analytically ! ! A39 A(5,16,19) 113.7507 calculate D2E/DX2 analytically ! ! A40 A(15,16,18) 111.9965 calculate D2E/DX2 analytically ! ! A41 A(15,16,19) 104.9214 calculate D2E/DX2 analytically ! ! A42 A(18,16,19) 107.2743 calculate D2E/DX2 analytically ! ! A43 A(16,19,21) 108.7574 calculate D2E/DX2 analytically ! ! A44 A(15,20,21) 108.7574 calculate D2E/DX2 analytically ! ! A45 A(19,21,20) 108.0348 calculate D2E/DX2 analytically ! ! A46 A(19,21,22) 110.5276 calculate D2E/DX2 analytically ! ! A47 A(19,21,23) 108.8076 calculate D2E/DX2 analytically ! ! A48 A(20,21,22) 110.5276 calculate D2E/DX2 analytically ! ! A49 A(20,21,23) 108.8075 calculate D2E/DX2 analytically ! ! A50 A(22,21,23) 110.0784 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 0.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -179.9498 calculate D2E/DX2 analytically ! ! D3 D(7,1,3,4) 179.9499 calculate D2E/DX2 analytically ! ! D4 D(7,1,3,5) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,7,8) 0.8761 calculate D2E/DX2 analytically ! ! D6 D(2,1,7,9) -122.2998 calculate D2E/DX2 analytically ! ! D7 D(2,1,7,15) 122.8248 calculate D2E/DX2 analytically ! ! D8 D(3,1,7,8) -179.0752 calculate D2E/DX2 analytically ! ! D9 D(3,1,7,9) 57.749 calculate D2E/DX2 analytically ! ! D10 D(3,1,7,15) -57.1264 calculate D2E/DX2 analytically ! ! D11 D(1,3,5,6) 179.0752 calculate D2E/DX2 analytically ! ! D12 D(1,3,5,12) -57.749 calculate D2E/DX2 analytically ! ! D13 D(1,3,5,16) 57.1264 calculate D2E/DX2 analytically ! ! D14 D(4,3,5,6) -0.8761 calculate D2E/DX2 analytically ! ! D15 D(4,3,5,12) 122.2998 calculate D2E/DX2 analytically ! ! D16 D(4,3,5,16) -122.8248 calculate D2E/DX2 analytically ! ! D17 D(3,5,12,9) 54.7007 calculate D2E/DX2 analytically ! ! D18 D(3,5,12,13) -66.9376 calculate D2E/DX2 analytically ! ! D19 D(3,5,12,14) 176.3722 calculate D2E/DX2 analytically ! ! D20 D(6,5,12,9) 178.7878 calculate D2E/DX2 analytically ! ! D21 D(6,5,12,13) 57.1495 calculate D2E/DX2 analytically ! ! D22 D(6,5,12,14) -59.5406 calculate D2E/DX2 analytically ! ! D23 D(16,5,12,9) -61.971 calculate D2E/DX2 analytically ! ! D24 D(16,5,12,13) 176.3907 calculate D2E/DX2 analytically ! ! D25 D(16,5,12,14) 59.7005 calculate D2E/DX2 analytically ! ! D26 D(3,5,16,15) -54.2164 calculate D2E/DX2 analytically ! ! D27 D(3,5,16,18) -177.2902 calculate D2E/DX2 analytically ! ! D28 D(3,5,16,19) 62.8136 calculate D2E/DX2 analytically ! ! D29 D(6,5,16,15) -177.8496 calculate D2E/DX2 analytically ! ! D30 D(6,5,16,18) 59.0766 calculate D2E/DX2 analytically ! ! D31 D(6,5,16,19) -60.8196 calculate D2E/DX2 analytically ! ! D32 D(12,5,16,15) 62.068 calculate D2E/DX2 analytically ! ! D33 D(12,5,16,18) -61.0058 calculate D2E/DX2 analytically ! ! D34 D(12,5,16,19) 179.098 calculate D2E/DX2 analytically ! ! D35 D(1,7,9,10) -176.3723 calculate D2E/DX2 analytically ! ! D36 D(1,7,9,11) 66.9376 calculate D2E/DX2 analytically ! ! D37 D(1,7,9,12) -54.7007 calculate D2E/DX2 analytically ! ! D38 D(8,7,9,10) 59.5406 calculate D2E/DX2 analytically ! ! D39 D(8,7,9,11) -57.1495 calculate D2E/DX2 analytically ! ! D40 D(8,7,9,12) -178.7878 calculate D2E/DX2 analytically ! ! D41 D(15,7,9,10) -59.7006 calculate D2E/DX2 analytically ! ! D42 D(15,7,9,11) -176.3907 calculate D2E/DX2 analytically ! ! D43 D(15,7,9,12) 61.971 calculate D2E/DX2 analytically ! ! D44 D(1,7,15,16) 54.2163 calculate D2E/DX2 analytically ! ! D45 D(1,7,15,17) 177.2901 calculate D2E/DX2 analytically ! ! D46 D(1,7,15,20) -62.8136 calculate D2E/DX2 analytically ! ! D47 D(8,7,15,16) 177.8495 calculate D2E/DX2 analytically ! ! D48 D(8,7,15,17) -59.0767 calculate D2E/DX2 analytically ! ! D49 D(8,7,15,20) 60.8196 calculate D2E/DX2 analytically ! ! D50 D(9,7,15,16) -62.0681 calculate D2E/DX2 analytically ! ! D51 D(9,7,15,17) 61.0057 calculate D2E/DX2 analytically ! ! D52 D(9,7,15,20) -179.098 calculate D2E/DX2 analytically ! ! D53 D(7,9,12,5) 0.0 calculate D2E/DX2 analytically ! ! D54 D(7,9,12,13) 120.5731 calculate D2E/DX2 analytically ! ! D55 D(7,9,12,14) -120.8796 calculate D2E/DX2 analytically ! ! D56 D(10,9,12,5) 120.8797 calculate D2E/DX2 analytically ! ! D57 D(10,9,12,13) -118.5473 calculate D2E/DX2 analytically ! ! D58 D(10,9,12,14) 0.0 calculate D2E/DX2 analytically ! ! D59 D(11,9,12,5) -120.573 calculate D2E/DX2 analytically ! ! D60 D(11,9,12,13) 0.0 calculate D2E/DX2 analytically ! ! D61 D(11,9,12,14) 118.5473 calculate D2E/DX2 analytically ! ! D62 D(7,15,16,5) 0.0 calculate D2E/DX2 analytically ! ! D63 D(7,15,16,18) 121.4962 calculate D2E/DX2 analytically ! ! D64 D(7,15,16,19) -122.4586 calculate D2E/DX2 analytically ! ! D65 D(17,15,16,5) -121.496 calculate D2E/DX2 analytically ! ! D66 D(17,15,16,18) 0.0001 calculate D2E/DX2 analytically ! ! D67 D(17,15,16,19) 116.0453 calculate D2E/DX2 analytically ! ! D68 D(20,15,16,5) 122.4587 calculate D2E/DX2 analytically ! ! D69 D(20,15,16,18) -116.0452 calculate D2E/DX2 analytically ! ! D70 D(20,15,16,19) 0.0001 calculate D2E/DX2 analytically ! ! D71 D(7,15,20,21) 106.8077 calculate D2E/DX2 analytically ! ! D72 D(16,15,20,21) -12.864 calculate D2E/DX2 analytically ! ! D73 D(17,15,20,21) -132.1256 calculate D2E/DX2 analytically ! ! D74 D(5,16,19,21) -106.8078 calculate D2E/DX2 analytically ! ! D75 D(15,16,19,21) 12.8638 calculate D2E/DX2 analytically ! ! D76 D(18,16,19,21) 132.1255 calculate D2E/DX2 analytically ! ! D77 D(16,19,21,20) -21.4784 calculate D2E/DX2 analytically ! ! D78 D(16,19,21,22) 99.5653 calculate D2E/DX2 analytically ! ! D79 D(16,19,21,23) -139.4517 calculate D2E/DX2 analytically ! ! D80 D(15,20,21,19) 21.4785 calculate D2E/DX2 analytically ! ! D81 D(15,20,21,22) -99.5653 calculate D2E/DX2 analytically ! ! D82 D(15,20,21,23) 139.4518 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.356503 1.314481 0.017527 2 1 0 2.426286 1.922851 0.915204 3 6 0 2.356500 -0.024268 0.017500 4 1 0 2.426280 -0.632676 0.915151 5 6 0 2.251084 -0.649421 -1.354089 6 1 0 2.270050 -1.742670 -1.320052 7 6 0 2.251090 1.939691 -1.354036 8 1 0 2.270062 3.032938 -1.319954 9 6 0 0.945011 1.423142 -2.026659 10 1 0 0.880045 1.813703 -3.050200 11 1 0 0.080341 1.814880 -1.482579 12 6 0 0.945007 -0.132838 -2.026691 13 1 0 0.080335 -0.524594 -1.482628 14 1 0 0.880040 -0.523357 -3.050248 15 6 0 3.418889 1.422054 -2.230783 16 6 0 3.418885 -0.131754 -2.230814 17 1 0 3.323134 1.832977 -3.243455 18 1 0 3.323130 -0.542636 -3.243504 19 8 0 4.707393 -0.498687 -1.745382 20 8 0 4.707399 1.788962 -1.745337 21 6 0 5.327770 0.645125 -1.193202 22 1 0 5.231394 0.645104 -0.097689 23 1 0 6.386904 0.645128 -1.478004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086650 0.000000 3 C 1.338749 2.145231 0.000000 4 H 2.145231 2.555527 1.086650 0.000000 5 C 2.397781 3.434672 1.511021 2.276055 0.000000 6 H 3.338078 4.296141 2.179317 2.500526 1.093943 7 C 1.511021 2.276055 2.397781 3.434672 2.589111 8 H 2.179317 2.500526 3.338078 4.296141 3.682566 9 C 2.486527 3.331433 2.875045 3.882627 2.540412 10 H 3.440945 4.257605 3.868958 4.909137 3.289912 11 H 2.771576 3.356260 3.288404 4.152477 3.286550 12 C 2.875045 3.882627 2.486527 3.331433 1.557269 13 H 3.288404 4.152478 2.771576 3.356260 2.178130 14 H 3.868958 4.909137 3.440945 4.257605 2.184630 15 C 2.489003 3.336659 2.876681 3.886398 2.534436 16 C 2.876680 3.886397 2.489002 3.336658 1.549318 17 H 3.440526 4.255216 3.875251 4.917093 3.298681 18 H 3.875251 4.917093 3.440526 4.255215 2.174988 19 O 3.452841 4.259814 2.976495 3.507116 2.491844 20 O 2.976497 3.507118 3.452843 4.259816 3.483141 21 C 3.277549 3.807435 3.277550 3.807436 3.341816 22 H 2.954038 3.244568 2.954039 3.244570 3.483761 23 H 4.350722 4.800679 4.350722 4.800679 4.335461 6 7 8 9 10 6 H 0.000000 7 C 3.682566 0.000000 8 H 4.775608 1.093943 0.000000 9 C 3.503910 1.557269 2.201508 0.000000 10 H 4.192053 2.184630 2.532277 1.097449 0.000000 11 H 4.180598 2.178130 2.510974 1.094137 1.759819 12 C 2.201508 2.540412 3.503910 1.555980 2.200184 13 H 2.510974 3.286550 4.180598 2.199388 2.926509 14 H 2.532278 3.289911 4.192053 2.200184 2.337060 15 C 3.487798 1.549318 2.178155 2.482285 2.696398 16 C 2.178155 2.534436 3.487798 2.929067 3.301804 17 H 4.194487 2.174988 2.499745 2.702597 2.450797 18 H 2.499745 3.298682 4.194487 3.316692 3.399760 19 O 2.769303 3.483140 4.312070 4.234154 4.658143 20 O 4.312071 2.491844 2.769303 3.790584 4.043750 21 C 3.881663 3.341815 3.881661 4.528635 4.959463 22 H 3.995647 3.483759 3.995645 4.764384 5.386761 23 H 4.761829 4.335461 4.761828 5.524539 5.844901 11 12 13 14 15 11 H 0.000000 12 C 2.199388 0.000000 13 H 2.339474 1.094137 0.000000 14 H 2.926509 1.097449 1.759819 0.000000 15 C 3.443838 2.929067 3.936383 3.301803 0.000000 16 C 3.936384 2.482285 3.443838 2.696398 1.553808 17 H 3.690084 3.316690 4.378859 3.399757 1.097056 18 H 4.378860 2.702598 3.690085 2.450798 2.212415 19 O 5.179891 3.790584 4.634585 4.043751 2.363283 20 O 4.634585 4.234155 5.179892 4.658142 1.424969 21 C 5.384011 4.528636 5.384012 4.959463 2.307384 22 H 5.460737 4.764385 5.460738 5.386761 2.904982 23 H 6.414131 5.524539 6.414132 5.844901 3.159019 16 17 18 19 20 16 C 0.000000 17 H 2.212415 0.000000 18 H 1.097056 2.375613 0.000000 19 O 1.424969 3.097912 2.040217 0.000000 20 O 2.363282 2.040217 3.097911 2.287649 0.000000 21 C 2.307384 3.103723 3.103723 1.413533 1.413533 22 H 2.904982 3.866310 3.866310 2.073096 2.073096 23 H 3.159019 3.730213 3.730212 2.049527 2.049527 21 22 23 21 C 0.000000 22 H 1.099744 0.000000 23 H 1.096758 1.800132 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 -0.632222 0.669373 1.479902 2 1 0 -0.566538 1.277761 2.377876 3 6 0 -0.632222 -0.669376 1.479900 4 1 0 -0.566539 -1.277766 2.377873 5 6 0 -0.731374 -1.294556 0.107857 6 1 0 -0.712561 -2.387804 0.142001 7 6 0 -0.731373 1.294556 0.107859 8 1 0 -0.712560 2.387804 0.142006 9 6 0 -2.034367 0.777991 -0.570709 10 1 0 -2.094661 1.168532 -1.594543 11 1 0 -2.901513 1.169738 -0.030590 12 6 0 -2.034367 -0.777989 -0.570711 13 1 0 -2.901513 -1.169736 -0.030593 14 1 0 -2.094661 -1.168528 -1.594546 15 6 0 0.440417 0.776904 -0.763537 16 6 0 0.440417 -0.776903 -0.763538 17 1 0 0.349285 1.187808 -1.776644 18 1 0 0.349286 -1.187805 -1.776646 19 8 0 1.726696 -1.143825 -0.272221 20 8 0 1.726697 1.143825 -0.272221 21 6 0 2.344543 0.000000 0.282763 22 1 0 2.243167 0.000000 1.377825 23 1 0 3.404966 0.000000 0.002799 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0406859 1.1622976 1.0592411 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -1.194725791115 1.264931362521 2.796609275714 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 -1.194725791115 1.264931362521 2.796609275714 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 -1.194725791115 1.264931362521 2.796609275714 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -1.194725791115 1.264931362521 2.796609275714 0.8000000000D+00 0.1000000000D+01 Atom H2 Shell 5 S 3 bf 16 - 16 -1.070602591919 2.414618293962 4.493534093066 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H2 Shell 6 S 1 bf 17 - 17 -1.070602591919 2.414618293962 4.493534093066 0.1612777588D+00 0.1000000000D+01 Atom C3 Shell 7 S 6 bf 18 - 18 -1.194726693605 -1.264937236067 2.796606634084 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 8 SP 3 bf 19 - 22 -1.194726693605 -1.264937236067 2.796606634084 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 9 SP 1 bf 23 - 26 -1.194726693605 -1.264937236067 2.796606634084 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 10 D 1 bf 27 - 32 -1.194726693605 -1.264937236067 2.796606634084 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 11 S 3 bf 33 - 33 -1.070604286963 -2.414627836221 4.493529024862 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 12 S 1 bf 34 - 34 -1.070604286963 -2.414627836221 4.493529024862 0.1612777588D+00 0.1000000000D+01 Atom C5 Shell 13 S 6 bf 35 - 35 -1.382096948195 -2.446355899459 0.203819421306 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 C5 Shell 14 SP 3 bf 36 - 39 -1.382096948195 -2.446355899459 0.203819421306 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 C5 Shell 15 SP 1 bf 40 - 43 -1.382096948195 -2.446355899459 0.203819421306 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 16 D 1 bf 44 - 49 -1.382096948195 -2.446355899459 0.203819421306 0.8000000000D+00 0.1000000000D+01 Atom H6 Shell 17 S 3 bf 50 - 50 -1.346545651383 -4.512295493647 0.268343229468 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 18 S 1 bf 51 - 51 -1.346545651383 -4.512295493647 0.268343229468 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 19 S 6 bf 52 - 52 -1.382095367912 2.446355587038 0.203824586945 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 C7 Shell 20 SP 3 bf 53 - 56 -1.382095367912 2.446355587038 0.203824586945 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 C7 Shell 21 SP 1 bf 57 - 60 -1.382095367912 2.446355587038 0.203824586945 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 22 D 1 bf 61 - 66 -1.382095367912 2.446355587038 0.203824586945 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 -1.346542846472 4.512295032793 0.268352616155 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 24 S 1 bf 68 - 68 -1.346542846472 4.512295032793 0.268352616155 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 25 S 6 bf 69 - 69 -3.844396780968 1.470189531846 -1.078483986062 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 -3.844396780968 1.470189531846 -1.078483986062 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 -3.844396780968 1.470189531846 -1.078483986062 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 28 D 1 bf 78 - 83 -3.844396780968 1.470189531846 -1.078483986062 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 29 S 3 bf 84 - 84 -3.958334906639 2.208205970840 -3.013250060984 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 -3.958334906639 2.208205970840 -3.013250060984 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 31 S 3 bf 86 - 86 -5.483064223194 2.210483646558 -0.057806344962 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 32 S 1 bf 87 - 87 -5.483064223194 2.210483646558 -0.057806344962 0.1612777588D+00 0.1000000000D+01 Atom C12 Shell 33 S 6 bf 88 - 88 -3.844397428275 -1.470185635718 -1.078487564846 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C12 Shell 34 SP 3 bf 89 - 92 -3.844397428275 -1.470185635718 -1.078487564846 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C12 Shell 35 SP 1 bf 93 - 96 -3.844397428275 -1.470185635718 -1.078487564846 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 36 D 1 bf 97 - 102 -3.844397428275 -1.470185635718 -1.078487564846 0.8000000000D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 -5.483065672782 -2.210481539192 -0.057812502352 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 -5.483065672782 -2.210481539192 -0.057812502352 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 -3.958335091414 -2.208197228965 -3.013255520959 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 -3.958335091414 -2.208197228965 -3.013255520959 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 0.832267324272 1.468136349251 -1.442875603860 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 0.832267324272 1.468136349251 -1.442875603860 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 0.832267324272 1.468136349251 -1.442875603860 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 0.832267324272 1.468136349251 -1.442875603860 0.8000000000D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 0.832267115028 -1.468134560959 -1.442877630934 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 C16 Shell 46 SP 3 bf 123 - 126 0.832267115028 -1.468134560959 -1.442877630934 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 C16 Shell 47 SP 1 bf 127 - 130 0.832267115028 -1.468134560959 -1.442877630934 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 0.832267115028 -1.468134560959 -1.442877630934 0.8000000000D+00 0.1000000000D+01 Atom H17 Shell 49 S 3 bf 137 - 137 0.660053904056 2.244631641325 -3.357370667839 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 50 S 1 bf 138 - 138 0.660053904056 2.244631641325 -3.357370667839 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 51 S 3 bf 139 - 139 0.660055690337 -2.244627041016 -3.357374043794 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 0.660055690337 -2.244627041016 -3.357374043794 0.1612777588D+00 0.1000000000D+01 Atom O19 Shell 53 S 6 bf 141 - 141 3.262982074381 -2.161515279762 -0.514422949278 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 3.262982074381 -2.161515279762 -0.514422949278 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 3.262982074381 -2.161515279762 -0.514422949278 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O19 Shell 56 D 1 bf 150 - 155 3.262982074381 -2.161515279762 -0.514422949278 0.8000000000D+00 0.1000000000D+01 Atom O20 Shell 57 S 6 bf 156 - 156 3.262983624552 2.161515284664 -0.514423362786 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 3.262983624552 2.161515284664 -0.514423362786 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 3.262983624552 2.161515284664 -0.514423362786 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O20 Shell 60 D 1 bf 165 - 170 3.262983624552 2.161515284664 -0.514423362786 0.8000000000D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 4.430543732966 -0.000000255788 0.534344924853 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 4.430543732966 -0.000000255788 0.534344924853 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 4.430543732966 -0.000000255788 0.534344924853 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 4.430543732966 -0.000000255788 0.534344924853 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 4.238971379055 -0.000000229815 2.603711649930 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 4.238971379055 -0.000000229815 2.603711649930 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 6.434453732686 -0.000000711824 0.005288680716 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 6.434453732686 -0.000000711824 0.005288680716 0.1612777588D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.9066131505 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.99D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Exercise2\endo_irc_final_frame_B3l_product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=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) = -500.585709602 A.U. after 1 cycles NFock= 1 Conv=0.21D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 7.50D+01 3.70D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.39D+01 7.78D-01. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.26D-01 5.76D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 3.89D-04 2.18D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 5.61D-07 9.30D-05. 58 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 4.19D-10 2.61D-06. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 3.20D-13 7.88D-08. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 2.40D-16 1.83D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 408 with 72 vectors. Isotropic polarizability for W= 0.000000 88.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14800 -19.14800 -10.27034 -10.23773 -10.23754 Alpha occ. eigenvalues -- -10.19232 -10.19229 -10.18888 -10.18870 -10.18219 Alpha occ. eigenvalues -- -10.18134 -1.07900 -0.98864 -0.86326 -0.75195 Alpha occ. eigenvalues -- -0.75089 -0.74210 -0.63941 -0.61384 -0.59422 Alpha occ. eigenvalues -- -0.59284 -0.52868 -0.49917 -0.49711 -0.48278 Alpha occ. eigenvalues -- -0.46344 -0.43817 -0.42541 -0.41012 -0.40008 Alpha occ. eigenvalues -- -0.39243 -0.38053 -0.37714 -0.34871 -0.34494 Alpha occ. eigenvalues -- -0.32557 -0.30906 -0.30232 -0.26194 -0.25765 Alpha occ. eigenvalues -- -0.23218 Alpha virt. eigenvalues -- 0.01747 0.07617 0.09739 0.11676 0.12680 Alpha virt. eigenvalues -- 0.13942 0.14529 0.14550 0.16194 0.16358 Alpha virt. eigenvalues -- 0.16520 0.18413 0.18544 0.19513 0.20679 Alpha virt. eigenvalues -- 0.21161 0.22474 0.22840 0.23841 0.23983 Alpha virt. eigenvalues -- 0.25682 0.28436 0.31690 0.34493 0.41231 Alpha virt. eigenvalues -- 0.41458 0.48269 0.50701 0.52716 0.53560 Alpha virt. eigenvalues -- 0.54080 0.55994 0.56469 0.58144 0.59631 Alpha virt. eigenvalues -- 0.60763 0.61680 0.63709 0.63901 0.65524 Alpha virt. eigenvalues -- 0.68625 0.68655 0.70834 0.73029 0.75259 Alpha virt. eigenvalues -- 0.79419 0.80298 0.81774 0.82567 0.83885 Alpha virt. eigenvalues -- 0.84188 0.85425 0.85602 0.85728 0.87661 Alpha virt. eigenvalues -- 0.88861 0.88950 0.89936 0.91902 0.93155 Alpha virt. eigenvalues -- 0.94839 0.96236 0.96405 0.97722 1.00864 Alpha virt. eigenvalues -- 1.07007 1.10732 1.10840 1.14720 1.17860 Alpha virt. eigenvalues -- 1.19558 1.21593 1.27200 1.28479 1.30088 Alpha virt. eigenvalues -- 1.38528 1.39304 1.47962 1.49597 1.50325 Alpha virt. eigenvalues -- 1.56647 1.61879 1.63617 1.68134 1.70706 Alpha virt. eigenvalues -- 1.70786 1.71253 1.74657 1.74988 1.76173 Alpha virt. eigenvalues -- 1.79894 1.83462 1.85149 1.86530 1.87803 Alpha virt. eigenvalues -- 1.92831 1.95743 1.95929 1.99932 2.01307 Alpha virt. eigenvalues -- 2.02660 2.04321 2.04577 2.05992 2.11050 Alpha virt. eigenvalues -- 2.11796 2.13719 2.21859 2.22234 2.24537 Alpha virt. eigenvalues -- 2.25094 2.28207 2.28517 2.31064 2.36417 Alpha virt. eigenvalues -- 2.41737 2.42058 2.44679 2.45428 2.48378 Alpha virt. eigenvalues -- 2.49438 2.54686 2.58989 2.63036 2.66728 Alpha virt. eigenvalues -- 2.67462 2.69678 2.69986 2.70300 2.74316 Alpha virt. eigenvalues -- 2.81970 2.84354 2.87859 2.88833 2.93729 Alpha virt. eigenvalues -- 2.97039 3.14581 4.02867 4.18226 4.20414 Alpha virt. eigenvalues -- 4.27530 4.29375 4.41847 4.42206 4.56475 Alpha virt. eigenvalues -- 4.57010 4.72382 4.98117 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.14800 -19.14800 -10.27034 -10.23773 -10.23754 1 1 C 1S 0.00001 -0.00001 -0.00005 -0.00012 0.00020 2 2S 0.00000 -0.00006 -0.00010 -0.00028 0.00057 3 2PX 0.00003 0.00002 -0.00006 -0.00001 -0.00003 4 2PY 0.00000 0.00004 0.00003 0.00007 0.00006 5 2PZ -0.00002 0.00000 0.00000 0.00016 -0.00023 6 3S -0.00008 0.00025 0.00091 0.00003 -0.00294 7 3PX -0.00003 0.00003 0.00005 -0.00001 -0.00009 8 3PY 0.00002 -0.00005 0.00012 -0.00040 0.00207 9 3PZ 0.00001 -0.00019 -0.00044 -0.00041 0.00107 10 4XX 0.00004 -0.00001 -0.00010 -0.00009 0.00016 11 4YY 0.00003 0.00000 -0.00004 -0.00009 0.00020 12 4ZZ 0.00002 0.00000 -0.00002 -0.00008 0.00014 13 4XY 0.00002 0.00000 0.00001 -0.00006 0.00009 14 4XZ -0.00001 -0.00002 0.00001 -0.00008 0.00011 15 4YZ 0.00000 -0.00001 -0.00002 -0.00003 -0.00007 16 2 H 1S 0.00000 0.00000 0.00000 0.00008 -0.00008 17 2S 0.00002 0.00008 -0.00001 0.00025 -0.00057 18 3 C 1S -0.00001 -0.00001 -0.00005 -0.00012 -0.00020 19 2S 0.00000 -0.00006 -0.00010 -0.00028 -0.00057 20 2PX -0.00003 0.00002 -0.00006 -0.00001 0.00003 21 2PY 0.00000 -0.00004 -0.00003 -0.00007 0.00006 22 2PZ 0.00002 0.00000 0.00000 0.00016 0.00023 23 3S 0.00009 0.00025 0.00091 0.00003 0.00294 24 3PX 0.00003 0.00003 0.00005 -0.00001 0.00009 25 3PY 0.00002 0.00005 -0.00012 0.00040 0.00207 26 3PZ -0.00001 -0.00019 -0.00044 -0.00041 -0.00107 27 4XX -0.00004 -0.00001 -0.00010 -0.00009 -0.00016 28 4YY -0.00003 0.00000 -0.00004 -0.00009 -0.00020 29 4ZZ -0.00002 0.00000 -0.00002 -0.00008 -0.00014 30 4XY 0.00002 0.00000 -0.00001 0.00006 0.00009 31 4XZ 0.00001 -0.00002 0.00001 -0.00008 -0.00011 32 4YZ 0.00000 0.00001 0.00002 0.00003 -0.00007 33 4 H 1S 0.00000 0.00000 0.00000 0.00008 0.00008 34 2S -0.00002 0.00008 -0.00001 0.00025 0.00057 35 5 C 1S -0.00001 0.00001 0.00004 0.00138 0.00137 36 2S -0.00005 0.00006 0.00017 -0.00022 -0.00041 37 2PX -0.00004 0.00005 -0.00002 -0.00008 0.00020 38 2PY -0.00002 0.00001 0.00003 -0.00004 -0.00002 39 2PZ -0.00001 0.00001 0.00001 -0.00002 -0.00029 40 3S -0.00011 -0.00001 -0.00110 0.00326 0.00560 41 3PX 0.00017 -0.00030 -0.00020 0.00182 0.00267 42 3PY 0.00005 -0.00017 -0.00067 0.00046 0.00144 43 3PZ 0.00006 -0.00027 -0.00051 -0.00050 -0.00020 44 4XX -0.00003 0.00000 0.00000 -0.00021 -0.00014 45 4YY -0.00003 0.00001 0.00001 -0.00011 -0.00020 46 4ZZ -0.00001 0.00002 0.00003 -0.00024 -0.00024 47 4XY 0.00002 -0.00003 -0.00004 0.00002 0.00007 48 4XZ -0.00002 0.00000 -0.00003 0.00006 0.00006 49 4YZ 0.00000 -0.00001 -0.00003 0.00003 0.00002 50 6 H 1S -0.00001 0.00001 0.00001 -0.00016 -0.00014 51 2S 0.00003 -0.00006 -0.00021 0.00006 -0.00002 52 7 C 1S 0.00001 0.00001 0.00004 0.00138 -0.00137 53 2S 0.00005 0.00006 0.00017 -0.00022 0.00041 54 2PX 0.00004 0.00005 -0.00002 -0.00008 -0.00020 55 2PY -0.00002 -0.00001 -0.00003 0.00004 -0.00002 56 2PZ 0.00001 0.00001 0.00001 -0.00002 0.00029 57 3S 0.00011 -0.00001 -0.00110 0.00326 -0.00560 58 3PX -0.00018 -0.00030 -0.00020 0.00182 -0.00267 59 3PY 0.00005 0.00016 0.00067 -0.00046 0.00144 60 3PZ -0.00006 -0.00027 -0.00051 -0.00050 0.00020 61 4XX 0.00003 0.00000 0.00000 -0.00021 0.00014 62 4YY 0.00003 0.00001 0.00001 -0.00011 0.00020 63 4ZZ 0.00001 0.00002 0.00003 -0.00024 0.00024 64 4XY 0.00002 0.00003 0.00004 -0.00002 0.00007 65 4XZ 0.00002 0.00000 -0.00003 0.00006 -0.00006 66 4YZ 0.00000 0.00001 0.00003 -0.00003 0.00002 67 8 H 1S 0.00001 0.00001 0.00001 -0.00016 0.00014 68 2S -0.00003 -0.00006 -0.00021 0.00006 0.00002 69 9 C 1S 0.00002 0.00002 -0.00002 -0.00007 0.00008 70 2S 0.00011 0.00010 -0.00006 -0.00018 0.00024 71 2PX 0.00003 0.00003 -0.00001 -0.00010 0.00014 72 2PY 0.00001 -0.00002 0.00003 0.00002 0.00004 73 2PZ -0.00002 -0.00001 0.00004 0.00008 -0.00003 74 3S -0.00067 -0.00047 0.00016 0.00054 -0.00079 75 3PX -0.00045 -0.00026 0.00025 0.00044 -0.00097 76 3PY 0.00012 -0.00007 -0.00014 0.00009 -0.00025 77 3PZ 0.00013 0.00002 -0.00002 -0.00038 0.00078 78 4XX 0.00001 0.00001 0.00002 0.00001 0.00000 79 4YY 0.00003 0.00004 -0.00003 -0.00006 0.00009 80 4ZZ 0.00003 0.00005 -0.00001 -0.00006 0.00009 81 4XY 0.00000 -0.00002 -0.00001 0.00002 0.00004 82 4XZ -0.00001 0.00000 0.00002 -0.00003 0.00005 83 4YZ 0.00000 0.00000 -0.00001 0.00002 -0.00005 84 10 H 1S 0.00006 0.00004 -0.00003 -0.00005 0.00012 85 2S 0.00004 0.00003 0.00001 -0.00041 0.00053 86 11 H 1S -0.00001 0.00001 0.00002 0.00000 -0.00003 87 2S -0.00015 -0.00006 0.00011 0.00041 -0.00062 88 12 C 1S -0.00002 0.00002 -0.00002 -0.00007 -0.00008 89 2S -0.00011 0.00010 -0.00006 -0.00018 -0.00024 90 2PX -0.00003 0.00003 -0.00001 -0.00010 -0.00014 91 2PY 0.00001 0.00002 -0.00003 -0.00002 0.00004 92 2PZ 0.00002 -0.00001 0.00004 0.00008 0.00003 93 3S 0.00066 -0.00048 0.00016 0.00054 0.00079 94 3PX 0.00045 -0.00027 0.00025 0.00044 0.00097 95 3PY 0.00012 0.00007 0.00014 -0.00009 -0.00025 96 3PZ -0.00013 0.00002 -0.00002 -0.00038 -0.00078 97 4XX -0.00001 0.00001 0.00002 0.00001 0.00000 98 4YY -0.00003 0.00004 -0.00003 -0.00006 -0.00009 99 4ZZ -0.00003 0.00005 -0.00001 -0.00006 -0.00009 100 4XY 0.00000 0.00002 0.00001 -0.00002 0.00004 101 4XZ 0.00001 0.00000 0.00002 -0.00003 -0.00005 102 4YZ 0.00000 0.00000 0.00001 -0.00002 -0.00005 103 13 H 1S 0.00001 0.00001 0.00002 0.00000 0.00003 104 2S 0.00014 -0.00006 0.00011 0.00041 0.00062 105 14 H 1S -0.00006 0.00004 -0.00003 -0.00005 -0.00012 106 2S -0.00004 0.00004 0.00001 -0.00041 -0.00053 107 15 C 1S 0.00001 -0.00001 -0.00018 0.70224 -0.70254 108 2S 0.00011 0.00017 -0.00039 0.03514 -0.03645 109 2PX 0.00026 0.00020 0.00002 0.00041 -0.00029 110 2PY 0.00009 0.00010 0.00016 -0.00008 -0.00005 111 2PZ 0.00011 0.00006 -0.00002 0.00038 -0.00042 112 3S -0.00158 -0.00119 0.00121 -0.01053 0.02515 113 3PX -0.00142 -0.00073 0.00080 0.00035 -0.00035 114 3PY -0.00030 -0.00041 -0.00052 -0.00067 -0.00479 115 3PZ -0.00047 -0.00007 0.00087 -0.00144 0.00404 116 4XX 0.00018 0.00011 0.00012 -0.00611 0.00583 117 4YY 0.00010 0.00000 -0.00007 -0.00643 0.00583 118 4ZZ 0.00004 0.00001 -0.00007 -0.00609 0.00574 119 4XY 0.00006 0.00007 -0.00004 0.00006 0.00001 120 4XZ 0.00005 0.00004 0.00014 0.00009 -0.00008 121 4YZ 0.00002 0.00004 -0.00001 -0.00010 -0.00002 122 16 C 1S -0.00001 -0.00001 -0.00018 0.70220 0.70258 123 2S -0.00011 0.00017 -0.00039 0.03513 0.03645 124 2PX -0.00026 0.00021 0.00002 0.00041 0.00029 125 2PY 0.00009 -0.00010 -0.00016 0.00008 -0.00005 126 2PZ -0.00011 0.00007 -0.00002 0.00038 0.00042 127 3S 0.00157 -0.00121 0.00121 -0.01053 -0.02515 128 3PX 0.00141 -0.00074 0.00080 0.00035 0.00035 129 3PY -0.00030 0.00041 0.00052 0.00067 -0.00479 130 3PZ 0.00047 -0.00007 0.00087 -0.00144 -0.00404 131 4XX -0.00018 0.00011 0.00012 -0.00611 -0.00583 132 4YY -0.00010 0.00000 -0.00007 -0.00643 -0.00583 133 4ZZ -0.00004 0.00001 -0.00007 -0.00609 -0.00574 134 4XY 0.00006 -0.00007 0.00004 -0.00006 0.00001 135 4XZ -0.00005 0.00004 0.00014 0.00009 0.00008 136 4YZ 0.00002 -0.00004 0.00001 0.00010 -0.00002 137 17 H 1S 0.00005 0.00008 0.00006 -0.00019 -0.00019 138 2S -0.00002 0.00011 0.00025 0.00155 -0.00120 139 18 H 1S -0.00005 0.00008 0.00006 -0.00019 0.00019 140 2S 0.00002 0.00010 0.00025 0.00155 0.00120 141 19 O 1S -0.69903 0.70484 -0.00008 -0.00006 -0.00017 142 2S -0.01806 0.01828 -0.00003 -0.00006 -0.00059 143 2PX 0.00024 -0.00024 -0.00010 0.00009 0.00006 144 2PY -0.00059 0.00056 -0.00002 0.00001 -0.00003 145 2PZ -0.00005 0.00008 -0.00005 0.00006 -0.00001 146 3S -0.00951 0.00946 0.00131 0.00086 0.00504 147 3PX 0.00035 -0.00022 0.00064 -0.00051 -0.00128 148 3PY -0.00022 0.00040 -0.00028 -0.00047 0.00055 149 3PZ 0.00006 -0.00009 0.00027 -0.00028 0.00009 150 4XX 0.00583 -0.00586 -0.00019 -0.00036 -0.00057 151 4YY 0.00582 -0.00594 -0.00050 -0.00002 -0.00045 152 4ZZ 0.00581 -0.00584 0.00001 -0.00012 -0.00035 153 4XY 0.00001 0.00000 -0.00017 0.00009 0.00012 154 4XZ 0.00000 -0.00004 -0.00016 -0.00021 -0.00028 155 4YZ 0.00002 -0.00002 -0.00022 0.00000 0.00009 156 20 O 1S 0.70484 0.69903 -0.00008 -0.00006 0.00017 157 2S 0.01821 0.01813 -0.00003 -0.00006 0.00059 158 2PX -0.00024 -0.00023 -0.00010 0.00009 -0.00006 159 2PY -0.00060 -0.00056 0.00002 -0.00001 -0.00003 160 2PZ 0.00006 0.00008 -0.00005 0.00006 0.00001 161 3S 0.00958 0.00938 0.00131 0.00086 -0.00504 162 3PX -0.00036 -0.00022 0.00064 -0.00051 0.00128 163 3PY -0.00022 -0.00040 0.00028 0.00047 0.00055 164 3PZ -0.00006 -0.00009 0.00027 -0.00028 -0.00009 165 4XX -0.00588 -0.00581 -0.00019 -0.00036 0.00057 166 4YY -0.00586 -0.00589 -0.00050 -0.00002 0.00045 167 4ZZ -0.00586 -0.00579 0.00001 -0.00012 0.00035 168 4XY 0.00001 0.00000 0.00017 -0.00009 0.00012 169 4XZ 0.00000 -0.00004 -0.00016 -0.00021 0.00028 170 4YZ 0.00002 0.00002 0.00022 0.00000 0.00009 171 21 C 1S 0.00000 0.00002 0.99304 0.00006 0.00000 172 2S 0.00000 0.00040 0.04870 -0.00069 0.00000 173 2PX 0.00000 -0.00019 -0.00080 0.00002 0.00000 174 2PY 0.00044 0.00000 0.00000 0.00000 0.00016 175 2PZ 0.00000 -0.00021 -0.00058 -0.00010 0.00000 176 3S -0.00001 -0.00295 -0.01382 0.00293 0.00000 177 3PX 0.00000 0.00061 0.00078 -0.00182 0.00000 178 3PY -0.00122 0.00001 0.00000 0.00000 0.00006 179 3PZ 0.00000 0.00072 -0.00013 -0.00027 0.00000 180 4XX 0.00000 0.00009 -0.00874 0.00009 0.00000 181 4YY 0.00000 0.00037 -0.00872 -0.00003 0.00000 182 4ZZ 0.00000 0.00008 -0.00879 -0.00011 0.00000 183 4XY -0.00012 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00007 0.00005 0.00020 0.00000 185 4YZ -0.00015 0.00000 0.00000 0.00000 0.00004 186 22 H 1S 0.00000 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0.003783 -0.016249 16 C -0.048107 0.005480 -0.016249 0.001435 0.000220 -0.033795 17 H -0.064674 -0.003932 0.000160 0.006535 -0.000230 0.000491 18 H 0.002838 -0.000193 0.000491 -0.000441 0.000020 0.000160 19 O 0.000024 -0.000065 0.000215 0.000001 0.000001 0.002811 20 O -0.049861 0.000432 0.002811 0.000069 -0.000061 0.000215 21 C 0.000408 -0.000365 -0.000047 -0.000008 0.000002 -0.000047 22 H 0.002649 0.000090 -0.000086 -0.000003 0.000001 -0.000086 23 H -0.000444 -0.000004 0.000014 0.000000 0.000000 0.000014 13 14 15 16 17 18 1 C 0.002201 0.000968 -0.026687 -0.028431 0.005960 0.000872 2 H -0.000009 0.000018 0.002309 0.000063 -0.000173 0.000019 3 C -0.004543 0.005205 -0.028431 -0.026687 0.000872 0.005960 4 H 0.000506 -0.000170 0.000063 0.002309 0.000019 -0.000173 5 C -0.025572 -0.036319 -0.048107 0.343218 0.002838 -0.064674 6 H -0.002562 -0.001858 0.005480 -0.037270 -0.000193 -0.003932 7 C 0.001518 0.001133 0.343218 -0.048107 -0.064674 0.002838 8 H -0.000133 -0.000157 -0.037270 0.005480 -0.003932 -0.000193 9 C -0.030269 -0.032473 -0.033795 -0.016249 0.000160 0.000491 10 H 0.004279 -0.008683 -0.005205 0.001435 0.006535 -0.000441 11 H -0.009863 0.004279 0.003783 0.000220 -0.000230 0.000020 12 C 0.367222 0.360620 -0.016249 -0.033795 0.000491 0.000160 13 H 0.583397 -0.036783 0.000220 0.003783 0.000020 -0.000230 14 H -0.036783 0.605967 0.001435 -0.005205 -0.000441 0.006535 15 C 0.000220 0.001435 4.892630 0.331143 0.365726 -0.034798 16 C 0.003783 -0.005205 0.331143 4.892630 -0.034798 0.365726 17 H 0.000020 -0.000441 0.365726 -0.034798 0.627299 -0.005568 18 H -0.000230 0.006535 -0.034798 0.365726 -0.005568 0.627299 19 O -0.000061 0.000069 -0.036361 0.246287 0.002296 -0.041649 20 O 0.000001 0.000001 0.246287 -0.036361 -0.041649 0.002296 21 C 0.000002 -0.000008 -0.059602 -0.059602 0.006309 0.006309 22 H 0.000001 -0.000003 0.001235 0.001235 -0.000527 -0.000527 23 H 0.000000 0.000000 0.003253 0.003252 0.000260 0.000260 19 20 21 22 23 1 C -0.000935 0.005344 0.001171 0.001422 0.000368 2 H -0.000027 0.000132 -0.000082 0.000313 -0.000003 3 C 0.005344 -0.000935 0.001171 0.001422 0.000368 4 H 0.000132 -0.000027 -0.000082 0.000313 -0.000003 5 C -0.049861 0.000024 0.000408 0.002649 -0.000444 6 H 0.000432 -0.000065 -0.000365 0.000090 -0.000004 7 C 0.000024 -0.049861 0.000408 0.002649 -0.000444 8 H -0.000065 0.000432 -0.000365 0.000090 -0.000004 9 C 0.000215 0.002811 -0.000047 -0.000086 0.000014 10 H 0.000001 0.000069 -0.000008 -0.000003 0.000000 11 H 0.000001 -0.000061 0.000002 0.000001 0.000000 12 C 0.002811 0.000215 -0.000047 -0.000086 0.000014 13 H -0.000061 0.000001 0.000002 0.000001 0.000000 14 H 0.000069 0.000001 -0.000008 -0.000003 0.000000 15 C -0.036361 0.246287 -0.059602 0.001235 0.003253 16 C 0.246287 -0.036361 -0.059602 0.001235 0.003252 17 H 0.002296 -0.041649 0.006309 -0.000527 0.000260 18 H -0.041649 0.002296 0.006309 -0.000527 0.000260 19 O 8.247638 -0.048662 0.264797 -0.049626 -0.034084 20 O -0.048662 8.247638 0.264797 -0.049626 -0.034084 21 C 0.264797 0.264797 4.639606 0.358832 0.364983 22 H -0.049626 -0.049626 0.358832 0.673620 -0.069857 23 H -0.034084 -0.034084 0.364983 -0.069857 0.627349 Mulliken charges: 1 1 C -0.113998 2 H 0.131078 3 C -0.113998 4 H 0.131078 5 C -0.147983 6 H 0.131865 7 C -0.147983 8 H 0.131865 9 C -0.276459 10 H 0.135870 11 H 0.146875 12 C -0.276459 13 H 0.146875 14 H 0.135870 15 C 0.129723 16 C 0.129723 17 H 0.133402 18 H 0.133402 19 O -0.508716 20 O -0.508716 21 C 0.211412 22 H 0.126467 23 H 0.138806 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.017080 3 C 0.017080 5 C -0.016118 7 C -0.016118 9 C 0.006286 12 C 0.006286 15 C 0.263126 16 C 0.263126 19 O -0.508716 20 O -0.508716 21 C 0.476685 APT charges: 1 1 C -0.035101 2 H 0.011831 3 C -0.035101 4 H 0.011831 5 C 0.049084 6 H -0.043183 7 C 0.049084 8 H -0.043183 9 C 0.091033 10 H -0.042335 11 H -0.040329 12 C 0.091033 13 H -0.040329 14 H -0.042335 15 C 0.434933 16 C 0.434933 17 H -0.070860 18 H -0.070861 19 O -0.688287 20 O -0.688287 21 C 0.839480 22 H -0.093061 23 H -0.079989 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.023271 3 C -0.023270 5 C 0.005901 7 C 0.005901 9 C 0.008369 12 C 0.008369 15 C 0.364073 16 C 0.364073 19 O -0.688287 20 O -0.688287 21 C 0.666429 Electronic spatial extent (au): = 1343.1036 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6754 Y= 0.0000 Z= 0.0882 Tot= 1.6778 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8811 YY= -66.7229 ZZ= -62.1816 XY= 0.0000 XZ= 1.9488 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9526 YY= -1.7944 ZZ= 2.7469 XY= 0.0000 XZ= 1.9488 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 21.3697 YYY= 0.0000 ZZZ= -1.2828 XYY= -6.8158 XXY= 0.0000 XXZ= 3.2843 XZZ= 5.0456 YZZ= 0.0000 YYZ= 1.6155 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -894.7018 YYYY= -445.6100 ZZZZ= -349.6687 XXXY= 0.0000 XXXZ= 5.4142 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -2.3192 ZZZY= 0.0000 XXYY= -250.0531 XXZZ= -222.8157 YYZZ= -128.5712 XXYZ= 0.0000 YYXZ= -0.8283 ZZXY= 0.0000 N-N= 6.749066131505D+02 E-N=-2.515053753108D+03 KE= 4.960199755082D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.148004 29.025979 2 O -19.147999 29.025868 3 O -10.270338 15.888441 4 O -10.237730 15.886682 5 O -10.237544 15.894772 6 O -10.192321 15.894564 7 O -10.192293 15.885559 8 O -10.188883 15.882878 9 O -10.188703 15.889439 10 O -10.182187 15.875087 11 O -10.181336 15.888670 12 O -1.079004 2.271090 13 O -0.988643 2.734629 14 O -0.863258 1.364113 15 O -0.751948 1.611599 16 O -0.750885 1.498670 17 O -0.742102 1.487953 18 O -0.639410 1.697247 19 O -0.613844 1.655556 20 O -0.594222 1.496209 21 O -0.592836 1.385346 22 O -0.528678 1.004352 23 O -0.499175 1.573286 24 O -0.497109 1.188454 25 O -0.482779 1.455074 26 O -0.463443 1.149503 27 O -0.438168 1.470880 28 O -0.425410 1.185418 29 O -0.410119 1.247953 30 O -0.400081 1.349452 31 O -0.392427 1.552669 32 O -0.380534 1.272573 33 O -0.377141 1.418583 34 O -0.348714 1.567187 35 O -0.344940 1.574100 36 O -0.325571 2.237077 37 O -0.309059 1.459703 38 O -0.302317 1.580025 39 O -0.261942 1.612207 40 O -0.257652 2.138172 41 O -0.232180 1.732966 42 V 0.017469 1.384898 43 V 0.076171 0.907066 44 V 0.097385 1.288849 45 V 0.116760 0.925706 46 V 0.126804 1.647514 47 V 0.139419 1.036994 48 V 0.145294 1.227538 49 V 0.145501 1.326066 50 V 0.161939 1.279274 51 V 0.163583 1.437119 52 V 0.165199 1.462186 53 V 0.184130 1.231471 54 V 0.185444 1.244472 55 V 0.195132 1.330528 56 V 0.206792 1.720956 57 V 0.211609 1.642389 58 V 0.224739 1.678881 59 V 0.228396 1.345012 60 V 0.238406 2.262719 61 V 0.239834 1.342936 62 V 0.256816 1.671844 63 V 0.284356 1.908822 64 V 0.316901 2.134018 65 V 0.344926 1.940994 66 V 0.412314 2.084213 67 V 0.414580 2.306763 68 V 0.482693 1.591793 69 V 0.507011 2.120540 70 V 0.527165 1.955130 71 V 0.535601 1.884556 72 V 0.540798 2.627000 73 V 0.559943 2.117024 74 V 0.564685 2.336914 75 V 0.581442 1.864690 76 V 0.596312 2.428201 77 V 0.607635 2.275307 78 V 0.616798 2.488713 79 V 0.637085 2.072867 80 V 0.639006 2.727387 81 V 0.655241 2.555913 82 V 0.686248 2.595891 83 V 0.686549 2.258092 84 V 0.708335 2.306681 85 V 0.730288 2.110505 86 V 0.752589 2.250410 87 V 0.794189 2.417481 88 V 0.802983 2.483152 89 V 0.817738 2.356041 90 V 0.825673 2.815879 91 V 0.838850 2.570432 92 V 0.841881 2.706107 93 V 0.854250 2.520537 94 V 0.856024 2.398339 95 V 0.857284 2.699939 96 V 0.876614 2.743623 97 V 0.888611 2.396612 98 V 0.889500 2.818866 99 V 0.899358 2.612437 100 V 0.919023 2.545506 101 V 0.931548 2.697229 102 V 0.948393 2.792776 103 V 0.962358 2.762709 104 V 0.964052 2.503738 105 V 0.977223 2.597612 106 V 1.008642 2.595914 107 V 1.070070 2.655762 108 V 1.107316 2.604108 109 V 1.108403 2.749576 110 V 1.147202 2.600385 111 V 1.178598 2.470608 112 V 1.195584 2.769827 113 V 1.215934 2.252886 114 V 1.272004 2.385669 115 V 1.284793 2.421371 116 V 1.300878 2.671132 117 V 1.385276 2.960362 118 V 1.393039 2.854084 119 V 1.479623 2.625835 120 V 1.495971 2.645314 121 V 1.503248 2.698775 122 V 1.566465 2.836011 123 V 1.618788 2.806169 124 V 1.636166 2.820494 125 V 1.681341 2.894475 126 V 1.707063 3.007274 127 V 1.707864 2.952999 128 V 1.712530 3.023377 129 V 1.746573 3.099278 130 V 1.749883 3.004564 131 V 1.761733 3.038215 132 V 1.798944 3.075335 133 V 1.834618 3.160423 134 V 1.851491 3.053065 135 V 1.865303 3.147537 136 V 1.878026 3.566519 137 V 1.928307 3.416687 138 V 1.957434 3.268097 139 V 1.959291 3.421984 140 V 1.999321 3.447028 141 V 2.013071 3.952880 142 V 2.026601 3.614265 143 V 2.043210 3.410267 144 V 2.045765 3.629254 145 V 2.059921 3.704471 146 V 2.110503 3.472698 147 V 2.117959 3.452020 148 V 2.137187 3.626208 149 V 2.218585 3.817099 150 V 2.222344 3.630895 151 V 2.245368 3.718281 152 V 2.250939 3.954380 153 V 2.282066 3.635575 154 V 2.285167 3.656075 155 V 2.310645 3.676164 156 V 2.364172 3.797309 157 V 2.417371 3.754904 158 V 2.420579 3.906939 159 V 2.446787 3.920771 160 V 2.454275 3.866001 161 V 2.483784 3.936189 162 V 2.494378 3.967507 163 V 2.546863 4.033790 164 V 2.589885 4.107260 165 V 2.630359 4.334964 166 V 2.667283 4.166697 167 V 2.674615 4.225479 168 V 2.696777 4.184090 169 V 2.699855 4.172210 170 V 2.702999 4.205266 171 V 2.743157 4.380072 172 V 2.819703 4.336327 173 V 2.843540 4.520624 174 V 2.878589 4.677371 175 V 2.888330 4.567135 176 V 2.937286 4.677538 177 V 2.970390 4.504520 178 V 3.145813 5.105367 179 V 4.028665 10.807885 180 V 4.182259 10.211083 181 V 4.204140 10.679786 182 V 4.275298 10.184722 183 V 4.293749 10.399079 184 V 4.418465 10.691727 185 V 4.422059 10.511250 186 V 4.564750 10.565205 187 V 4.570098 10.684285 188 V 4.723816 11.154865 189 V 4.981174 11.893041 Total kinetic energy from orbitals= 4.960199755082D+02 Exact polarizability: 91.661 0.000 87.263 4.524 0.000 85.071 Approx polarizability: 121.205 0.000 141.886 5.895 0.000 125.786 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -5.8774 0.0001 0.0006 0.0006 8.7540 9.6998 Low frequencies --- 82.0108 179.8828 221.6574 Diagonal vibrational polarizability: 11.8381764 3.6654022 7.4603585 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 82.0106 179.8782 221.6569 Red. masses -- 4.7992 2.3097 1.8454 Frc consts -- 0.0190 0.0440 0.0534 IR Inten -- 0.0566 6.1511 0.0037 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.12 0.03 0.07 0.00 -0.02 0.03 0.07 -0.02 2 1 0.10 -0.17 0.07 0.10 0.00 -0.02 0.04 0.09 -0.04 3 6 -0.06 -0.12 -0.03 0.07 0.00 -0.02 -0.03 0.07 0.02 4 1 -0.10 -0.17 -0.07 0.10 0.00 -0.02 -0.04 0.09 0.04 5 6 -0.06 -0.03 -0.07 0.03 0.00 -0.02 0.00 0.01 0.04 6 1 -0.12 -0.04 -0.13 0.03 0.00 -0.02 -0.01 0.01 0.08 7 6 0.06 -0.03 0.07 0.03 0.00 -0.02 0.00 0.01 -0.04 8 1 0.12 -0.04 0.13 0.03 0.00 -0.02 0.01 0.01 -0.08 9 6 0.00 0.07 0.11 -0.01 0.00 0.05 -0.08 0.00 0.13 10 1 -0.10 0.22 0.17 -0.06 0.00 0.05 -0.38 0.17 0.22 11 1 0.05 0.00 0.25 0.02 0.00 0.09 0.01 -0.19 0.42 12 6 0.00 0.07 -0.11 -0.01 0.00 0.05 0.08 0.00 -0.13 13 1 -0.05 0.00 -0.25 0.02 0.00 0.09 -0.01 -0.19 -0.42 14 1 0.10 0.22 -0.17 -0.06 0.00 0.05 0.38 0.17 -0.22 15 6 -0.03 -0.04 -0.05 0.00 0.00 -0.05 -0.01 -0.04 -0.02 16 6 0.03 -0.04 0.05 0.00 0.00 -0.05 0.01 -0.04 0.02 17 1 -0.18 -0.10 -0.05 0.00 0.02 -0.04 0.03 -0.06 -0.03 18 1 0.18 -0.10 0.05 0.00 -0.02 -0.04 -0.03 -0.06 0.03 19 8 -0.04 0.03 0.28 0.02 0.02 -0.07 0.03 -0.02 -0.05 20 8 0.04 0.03 -0.28 0.02 -0.02 -0.07 -0.03 -0.02 0.05 21 6 0.00 0.15 0.00 -0.19 0.00 0.21 0.00 -0.03 0.00 22 1 0.00 0.40 0.00 -0.64 0.00 0.16 0.00 -0.07 0.00 23 1 0.00 0.06 0.00 -0.09 0.00 0.62 0.00 0.01 0.00 4 5 6 A A A Frequencies -- 223.0802 340.8106 349.4035 Red. masses -- 4.2792 4.5558 2.5006 Frc consts -- 0.1255 0.3118 0.1799 IR Inten -- 5.9144 0.1466 1.0231 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 0.00 -0.12 0.04 -0.06 -0.03 0.12 0.00 0.07 2 1 0.44 0.00 -0.14 0.09 -0.03 -0.05 0.37 0.00 0.05 3 6 0.20 0.00 -0.12 -0.04 -0.06 0.03 0.12 0.00 0.07 4 1 0.44 0.00 -0.14 -0.09 -0.03 0.05 0.37 0.00 0.05 5 6 -0.02 0.00 -0.11 -0.06 -0.05 0.04 -0.03 0.00 0.07 6 1 -0.02 0.00 -0.12 -0.29 -0.06 0.03 -0.04 0.00 0.08 7 6 -0.02 0.00 -0.11 0.06 -0.05 -0.04 -0.03 0.00 0.07 8 1 -0.02 0.00 -0.12 0.29 -0.06 -0.03 -0.04 0.00 0.08 9 6 -0.09 0.00 0.04 0.04 0.16 -0.04 0.09 0.00 -0.13 10 1 -0.21 0.00 0.05 0.16 0.12 -0.06 0.34 0.00 -0.15 11 1 -0.02 0.00 0.14 0.04 0.26 -0.12 -0.05 0.00 -0.35 12 6 -0.09 0.00 0.04 -0.04 0.16 0.04 0.09 0.00 -0.13 13 1 -0.02 0.00 0.14 -0.04 0.26 0.12 -0.05 0.00 -0.35 14 1 -0.21 0.00 0.05 -0.16 0.12 0.06 0.34 0.00 -0.15 15 6 0.00 0.00 -0.06 -0.06 -0.18 -0.05 -0.08 0.01 0.04 16 6 0.00 0.00 -0.06 0.06 -0.18 0.05 -0.08 -0.01 0.04 17 1 0.14 0.01 -0.07 -0.05 -0.27 -0.09 -0.12 0.00 0.04 18 1 0.14 -0.01 -0.07 0.05 -0.27 0.09 -0.12 0.00 0.04 19 8 -0.10 -0.02 0.20 0.21 0.04 -0.10 -0.07 0.00 -0.01 20 8 -0.10 0.02 0.20 -0.21 0.04 0.10 -0.07 0.00 -0.01 21 6 0.01 0.00 0.04 0.00 0.12 0.00 -0.08 0.00 -0.02 22 1 0.25 0.00 0.06 0.00 0.02 0.00 -0.07 0.00 -0.02 23 1 -0.04 0.00 -0.19 0.00 0.32 0.00 -0.08 0.00 -0.02 7 8 9 A A A Frequencies -- 408.3576 482.8104 568.3997 Red. masses -- 4.3969 3.6530 4.1833 Frc consts -- 0.4320 0.5017 0.7963 IR Inten -- 0.3751 1.2705 1.0320 Atom AN X Y Z X Y Z X Y Z 1 6 0.26 -0.03 -0.05 -0.03 0.00 0.00 0.14 0.16 0.14 2 1 0.52 0.00 -0.09 -0.49 0.00 0.03 0.29 0.03 0.22 3 6 -0.26 -0.03 0.05 -0.03 0.00 0.00 -0.14 0.16 -0.14 4 1 -0.52 0.00 0.09 -0.49 0.00 0.03 -0.29 0.03 -0.22 5 6 -0.13 -0.05 0.05 0.15 -0.02 -0.01 0.03 0.05 -0.16 6 1 -0.01 -0.05 0.04 0.22 -0.01 -0.01 0.06 0.06 0.05 7 6 0.13 -0.05 -0.05 0.15 0.02 -0.01 -0.03 0.05 0.16 8 1 0.01 -0.05 -0.04 0.22 0.01 -0.01 -0.06 0.06 -0.05 9 6 0.09 -0.12 0.01 0.19 0.01 0.07 0.04 -0.08 0.04 10 1 0.05 -0.12 0.02 0.14 -0.02 0.06 0.30 -0.09 0.03 11 1 0.15 -0.06 0.06 0.18 -0.02 0.08 -0.10 -0.07 -0.19 12 6 -0.09 -0.12 -0.01 0.19 -0.01 0.07 -0.04 -0.08 -0.04 13 1 -0.15 -0.06 -0.06 0.18 0.02 0.08 0.10 -0.07 0.19 14 1 -0.05 -0.12 -0.02 0.14 0.02 0.06 -0.30 -0.09 -0.03 15 6 0.08 0.07 -0.05 -0.03 0.00 -0.10 -0.09 -0.04 0.08 16 6 -0.08 0.07 0.05 -0.03 0.00 -0.10 0.09 -0.04 -0.08 17 1 0.15 0.04 -0.06 -0.04 0.04 -0.09 -0.21 0.03 0.12 18 1 -0.15 0.04 0.06 -0.04 -0.04 -0.09 0.21 0.03 -0.12 19 8 -0.05 0.10 -0.06 -0.16 -0.01 0.05 0.10 -0.07 0.03 20 8 0.05 0.10 0.06 -0.16 0.01 0.05 -0.10 -0.07 -0.03 21 6 0.00 0.04 0.00 -0.12 0.00 -0.04 0.00 0.00 0.00 22 1 0.00 0.00 0.00 -0.01 0.00 -0.04 0.00 0.01 0.00 23 1 0.00 -0.02 0.00 -0.14 0.00 -0.15 0.00 0.13 0.00 10 11 12 A A A Frequencies -- 641.3392 652.8397 733.9134 Red. masses -- 5.7697 4.1347 1.7529 Frc consts -- 1.3982 1.0383 0.5563 IR Inten -- 1.0191 0.0465 38.7859 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 0.23 -0.16 0.10 0.07 -0.13 0.00 0.03 2 1 -0.23 0.22 0.10 -0.38 0.09 0.10 0.66 0.03 -0.05 3 6 0.04 0.01 0.23 0.16 0.10 -0.07 -0.13 0.00 0.03 4 1 -0.23 -0.22 0.10 0.38 0.09 -0.10 0.66 -0.03 -0.05 5 6 0.02 0.30 0.00 -0.15 -0.07 -0.03 -0.01 0.03 -0.01 6 1 0.06 0.30 -0.04 -0.13 -0.06 0.16 -0.01 0.03 -0.01 7 6 0.02 -0.30 0.00 0.15 -0.07 0.03 -0.01 -0.03 -0.01 8 1 0.06 -0.30 -0.04 0.13 -0.06 -0.16 -0.01 -0.03 -0.01 9 6 -0.12 -0.04 -0.07 0.17 -0.08 0.08 0.07 -0.01 0.03 10 1 0.04 0.03 -0.05 0.12 0.02 0.12 -0.03 0.01 0.05 11 1 -0.09 0.09 -0.11 0.28 0.01 0.19 0.09 -0.06 0.11 12 6 -0.12 0.04 -0.07 -0.17 -0.08 -0.08 0.07 0.01 0.03 13 1 -0.09 -0.09 -0.11 -0.28 0.01 -0.19 0.09 0.06 0.11 14 1 0.04 -0.03 -0.05 -0.12 0.02 -0.12 -0.03 -0.01 0.05 15 6 0.08 -0.05 -0.19 0.06 -0.09 0.06 0.04 0.01 -0.05 16 6 0.08 0.05 -0.19 -0.06 -0.09 -0.06 0.04 -0.01 -0.05 17 1 0.07 0.17 -0.10 0.00 -0.05 0.08 0.02 0.05 -0.03 18 1 0.07 -0.17 -0.10 0.00 -0.05 -0.08 0.02 -0.05 -0.03 19 8 -0.01 -0.01 0.03 -0.04 0.07 -0.03 0.00 -0.06 0.01 20 8 -0.01 0.01 0.03 0.04 0.07 0.03 0.00 0.06 0.01 21 6 0.00 0.00 0.01 0.00 0.08 0.00 -0.03 0.00 -0.03 22 1 0.02 0.00 0.01 0.00 0.04 0.00 -0.06 0.00 -0.03 23 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 13 14 15 A A A Frequencies -- 744.3297 791.6755 812.5851 Red. masses -- 7.1263 2.1583 4.8431 Frc consts -- 2.3262 0.7970 1.8841 IR Inten -- 3.8497 4.4203 6.3665 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.00 -0.01 -0.02 0.00 0.01 -0.05 -0.04 -0.08 2 1 0.36 0.03 -0.06 0.02 -0.07 0.05 -0.18 0.04 -0.13 3 6 -0.08 0.00 -0.01 -0.02 0.00 0.01 0.05 -0.04 0.08 4 1 0.36 -0.03 -0.06 0.02 0.07 0.05 0.18 0.04 0.13 5 6 0.02 0.05 -0.02 -0.05 -0.10 0.05 -0.06 0.04 0.03 6 1 0.13 0.05 -0.08 -0.09 -0.10 0.11 0.20 0.05 -0.10 7 6 0.02 -0.05 -0.02 -0.05 0.10 0.05 0.06 0.04 -0.03 8 1 0.13 -0.05 -0.08 -0.09 0.10 0.11 -0.20 0.05 0.10 9 6 0.06 0.00 0.02 -0.02 0.02 0.07 0.17 -0.05 0.05 10 1 0.01 0.01 0.03 0.31 -0.24 -0.05 0.06 0.03 0.09 11 1 0.08 -0.02 0.07 -0.19 0.20 -0.32 0.29 0.05 0.18 12 6 0.06 0.00 0.02 -0.02 -0.02 0.07 -0.17 -0.05 -0.05 13 1 0.08 0.02 0.07 -0.19 -0.20 -0.32 -0.29 0.05 -0.18 14 1 0.01 -0.01 0.03 0.31 0.24 -0.05 -0.06 0.03 -0.09 15 6 -0.08 -0.14 -0.03 0.02 0.08 -0.15 -0.03 0.20 -0.09 16 6 -0.08 0.14 -0.03 0.02 -0.08 -0.15 0.03 0.20 0.09 17 1 0.00 -0.01 0.02 0.11 0.23 -0.09 -0.06 0.23 -0.09 18 1 0.00 0.01 0.02 0.11 -0.23 -0.09 0.06 0.23 0.09 19 8 -0.05 0.40 -0.03 0.02 0.03 0.02 0.18 -0.14 0.04 20 8 -0.05 -0.40 -0.03 0.02 -0.03 0.02 -0.18 -0.14 -0.04 21 6 0.15 0.00 0.13 0.04 0.00 0.03 0.00 -0.03 0.00 22 1 0.40 0.00 0.18 0.09 0.00 0.04 0.00 0.03 0.00 23 1 0.12 0.00 -0.04 0.04 0.00 0.00 0.00 0.30 0.00 16 17 18 A A A Frequencies -- 834.7067 859.3938 865.8209 Red. masses -- 2.1907 2.7231 2.1319 Frc consts -- 0.8993 1.1850 0.9416 IR Inten -- 0.1417 4.1447 9.1978 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.10 0.02 0.04 -0.13 -0.04 0.00 0.00 2 1 -0.04 0.02 -0.12 0.12 0.30 -0.32 0.19 -0.03 0.01 3 6 0.00 0.01 -0.10 -0.02 0.04 0.13 -0.04 0.00 0.00 4 1 -0.04 -0.02 -0.12 -0.12 0.30 0.32 0.19 0.03 0.01 5 6 -0.03 0.12 -0.02 0.06 -0.15 0.01 0.11 -0.03 0.00 6 1 -0.08 0.12 -0.11 0.06 -0.15 0.00 0.45 -0.03 -0.01 7 6 -0.03 -0.12 -0.02 -0.06 -0.15 -0.01 0.11 0.03 0.00 8 1 -0.08 -0.12 -0.11 -0.06 -0.15 0.00 0.45 0.03 -0.01 9 6 0.02 -0.09 0.11 0.03 0.05 0.01 -0.10 0.13 0.00 10 1 0.37 -0.35 -0.02 0.08 0.14 0.05 0.08 -0.06 -0.09 11 1 -0.04 0.24 -0.23 0.09 0.12 0.06 -0.11 0.34 -0.17 12 6 0.02 0.09 0.11 -0.03 0.05 -0.01 -0.10 -0.13 0.00 13 1 -0.04 -0.24 -0.23 -0.09 0.12 -0.06 -0.11 -0.34 -0.17 14 1 0.37 0.35 -0.02 -0.08 0.14 -0.05 0.08 0.06 -0.09 15 6 0.00 -0.06 0.07 -0.06 0.01 0.16 0.02 -0.08 0.03 16 6 0.00 0.06 0.07 0.06 0.01 -0.16 0.02 0.08 0.03 17 1 -0.05 -0.13 0.05 -0.15 0.23 0.26 -0.02 -0.17 0.00 18 1 -0.05 0.13 0.05 0.15 0.23 -0.26 -0.02 0.17 0.00 19 8 0.00 -0.03 -0.01 -0.02 -0.01 0.02 -0.02 -0.02 0.00 20 8 0.00 0.03 -0.01 0.02 -0.01 -0.02 -0.02 0.02 0.00 21 6 0.00 0.00 -0.01 0.00 0.02 0.00 -0.02 0.00 -0.02 22 1 -0.05 0.00 -0.01 0.00 -0.01 0.00 -0.06 0.00 -0.02 23 1 0.00 0.00 0.02 0.00 0.03 0.00 -0.02 0.00 0.00 19 20 21 A A A Frequencies -- 916.2199 959.8043 971.3696 Red. masses -- 2.3683 2.3706 1.3479 Frc consts -- 1.1714 1.2867 0.7493 IR Inten -- 12.2338 0.0114 0.7733 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.01 0.01 0.04 0.15 0.11 0.00 -0.03 2 1 -0.08 0.08 -0.05 0.00 0.04 0.17 -0.69 0.04 0.00 3 6 -0.01 0.02 0.01 0.01 -0.04 0.15 -0.11 0.00 0.03 4 1 0.08 0.08 0.05 0.00 -0.04 0.17 0.69 0.04 0.00 5 6 0.10 -0.06 -0.03 -0.02 -0.11 -0.13 -0.02 0.00 -0.01 6 1 0.26 -0.06 -0.03 -0.10 -0.12 -0.41 -0.06 0.00 -0.04 7 6 -0.10 -0.06 0.03 -0.02 0.11 -0.13 0.02 0.00 0.01 8 1 -0.26 -0.06 0.03 -0.10 0.12 -0.41 0.06 0.00 0.04 9 6 0.04 0.02 0.12 0.01 -0.07 0.02 -0.02 0.00 0.00 10 1 0.42 0.12 0.13 -0.06 -0.30 -0.07 0.03 -0.02 -0.01 11 1 -0.09 0.10 -0.15 0.00 0.00 -0.06 -0.06 -0.02 -0.05 12 6 -0.04 0.02 -0.12 0.01 0.07 0.02 0.02 0.00 0.00 13 1 0.09 0.10 0.15 0.00 0.00 -0.06 0.06 -0.02 0.05 14 1 -0.42 0.12 -0.13 -0.06 0.30 -0.07 -0.03 -0.02 0.01 15 6 0.00 0.00 -0.13 0.02 -0.05 0.02 0.00 0.00 0.01 16 6 0.00 0.00 0.13 0.02 0.05 0.02 0.00 0.00 -0.01 17 1 0.00 -0.17 -0.20 0.11 -0.30 -0.10 0.00 0.02 0.02 18 1 0.00 -0.17 0.20 0.11 0.30 -0.10 0.00 0.02 -0.02 19 8 -0.02 0.06 -0.01 -0.01 0.00 -0.01 0.00 -0.01 0.00 20 8 0.02 0.06 0.01 -0.01 0.00 -0.01 0.00 -0.01 0.00 21 6 0.00 -0.12 0.00 -0.01 0.00 -0.01 0.00 0.02 0.00 22 1 0.00 -0.06 0.00 -0.04 0.00 -0.02 0.00 0.00 0.00 23 1 0.00 -0.25 0.00 -0.01 0.00 0.00 0.00 0.02 0.00 22 23 24 A A A Frequencies -- 997.5417 999.6207 1003.2432 Red. masses -- 3.1320 4.9522 2.1892 Frc consts -- 1.8363 2.9155 1.2982 IR Inten -- 52.1214 9.9727 3.6444 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 -0.06 -0.01 -0.01 -0.02 0.06 0.01 0.13 2 1 0.08 0.05 -0.11 0.07 -0.04 0.00 -0.10 -0.17 0.26 3 6 0.02 -0.02 0.06 -0.01 0.01 -0.02 -0.06 0.01 -0.13 4 1 -0.08 0.05 0.11 0.07 0.04 0.00 0.10 -0.17 -0.26 5 6 0.05 0.05 -0.02 0.07 0.01 0.02 0.09 -0.08 0.08 6 1 0.17 0.05 -0.12 -0.17 0.00 0.14 0.32 -0.07 0.27 7 6 -0.05 0.05 0.02 0.07 -0.01 0.02 -0.09 -0.08 -0.08 8 1 -0.17 0.05 0.12 -0.17 0.00 0.14 -0.32 -0.07 -0.27 9 6 0.00 -0.01 0.08 -0.07 -0.07 -0.02 0.04 0.05 -0.05 10 1 0.25 0.02 0.08 -0.07 -0.16 -0.05 -0.12 0.14 -0.01 11 1 -0.14 -0.01 -0.14 0.01 0.11 -0.01 0.22 0.14 0.17 12 6 0.00 -0.01 -0.08 -0.07 0.07 -0.02 -0.04 0.05 0.05 13 1 0.14 -0.01 0.14 0.01 -0.11 -0.01 -0.22 0.14 -0.17 14 1 -0.25 0.02 -0.08 -0.07 0.16 -0.05 0.12 0.14 0.01 15 6 0.11 -0.05 0.00 0.22 0.13 0.11 0.02 0.02 -0.01 16 6 -0.11 -0.05 0.00 0.22 -0.13 0.11 -0.02 0.02 0.01 17 1 0.39 -0.01 0.00 0.27 0.19 0.13 0.13 0.05 -0.01 18 1 -0.39 -0.01 0.00 0.27 -0.19 0.13 -0.13 0.05 0.01 19 8 -0.05 -0.11 -0.04 -0.05 0.15 0.01 -0.02 -0.04 -0.01 20 8 0.05 -0.11 0.04 -0.05 -0.15 0.01 0.02 -0.04 0.01 21 6 0.00 0.29 0.00 -0.26 0.00 -0.20 0.00 0.07 0.00 22 1 0.00 0.16 0.00 -0.18 0.00 -0.19 0.00 0.03 0.00 23 1 0.00 0.37 0.00 -0.28 0.00 -0.25 0.00 0.11 0.00 25 26 27 A A A Frequencies -- 1035.0225 1050.6198 1055.8811 Red. masses -- 3.8593 2.7356 2.4473 Frc consts -- 2.4359 1.7791 1.6075 IR Inten -- 0.7103 7.1448 8.9833 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.09 -0.08 -0.03 0.00 0.01 0.01 0.01 0.05 2 1 -0.04 -0.18 -0.01 0.13 0.02 -0.02 -0.04 0.26 -0.10 3 6 -0.03 -0.09 0.08 -0.03 0.00 0.01 0.01 -0.01 0.05 4 1 0.04 -0.18 0.01 0.13 -0.02 -0.02 -0.04 -0.26 -0.10 5 6 0.10 0.21 0.05 0.16 0.00 -0.02 -0.04 0.05 -0.12 6 1 0.26 0.22 0.16 0.14 0.00 -0.06 -0.15 0.04 -0.12 7 6 -0.10 0.21 -0.05 0.16 0.00 -0.02 -0.04 -0.05 -0.12 8 1 -0.26 0.22 -0.16 0.14 0.00 -0.06 -0.15 -0.04 -0.12 9 6 0.14 -0.03 0.01 -0.06 -0.13 -0.04 0.04 0.15 0.03 10 1 -0.05 0.02 0.04 -0.17 -0.37 -0.12 0.06 0.05 -0.02 11 1 0.25 0.01 0.15 0.06 0.07 -0.01 0.21 0.45 0.08 12 6 -0.14 -0.03 -0.01 -0.06 0.13 -0.04 0.04 -0.15 0.03 13 1 -0.25 0.01 -0.15 0.06 -0.07 -0.01 0.21 -0.45 0.08 14 1 0.05 0.02 -0.04 -0.17 0.37 -0.12 0.06 -0.05 -0.02 15 6 -0.10 -0.11 0.10 -0.13 0.10 0.02 -0.06 0.11 0.05 16 6 0.10 -0.11 -0.10 -0.13 -0.10 0.02 -0.06 -0.11 0.05 17 1 -0.11 -0.27 0.04 -0.20 0.36 0.13 0.01 0.22 0.09 18 1 0.11 -0.27 -0.04 -0.20 -0.36 0.13 0.01 -0.22 0.09 19 8 -0.04 0.04 -0.01 0.02 -0.02 0.00 0.02 0.02 0.00 20 8 0.04 0.04 0.01 0.02 0.02 0.00 0.02 -0.02 0.00 21 6 0.00 -0.02 0.00 0.05 0.00 0.06 -0.01 0.00 0.00 22 1 0.00 -0.08 0.00 0.13 0.00 0.07 0.04 0.00 0.00 23 1 0.00 -0.20 0.00 0.04 0.00 0.00 -0.02 0.00 -0.05 28 29 30 A A A Frequencies -- 1108.6998 1114.8400 1140.4467 Red. masses -- 6.9740 1.7387 2.7903 Frc consts -- 5.0508 1.2732 2.1382 IR Inten -- 18.0122 0.1833 165.7610 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.03 0.01 0.03 -0.01 0.01 0.00 0.00 2 1 -0.02 -0.07 0.02 -0.01 0.18 -0.11 -0.02 -0.03 0.02 3 6 -0.03 0.00 0.03 -0.01 0.03 0.01 0.01 0.00 0.00 4 1 0.02 -0.07 -0.02 0.01 0.18 0.11 -0.02 0.03 0.02 5 6 0.06 0.02 0.01 0.03 -0.01 -0.11 -0.03 0.00 0.00 6 1 0.25 0.02 -0.03 0.17 -0.02 -0.44 0.23 0.00 -0.19 7 6 -0.06 0.02 -0.01 -0.03 -0.01 0.11 -0.03 0.00 0.00 8 1 -0.25 0.02 0.03 -0.17 -0.02 0.44 0.23 0.00 -0.19 9 6 -0.01 0.02 0.00 0.05 0.00 -0.11 0.01 0.00 0.01 10 1 0.00 0.05 0.01 -0.26 0.10 -0.05 0.03 0.02 0.02 11 1 -0.04 -0.04 -0.01 0.17 -0.13 0.18 -0.07 -0.14 -0.03 12 6 0.01 0.02 0.00 -0.05 0.00 0.11 0.01 0.00 0.01 13 1 0.04 -0.04 0.01 -0.17 -0.13 -0.18 -0.07 0.14 -0.03 14 1 0.00 0.05 -0.01 0.26 0.10 0.05 0.03 -0.02 0.02 15 6 0.37 -0.03 0.19 0.02 -0.03 -0.05 -0.10 -0.05 -0.03 16 6 -0.37 -0.03 -0.19 -0.02 -0.03 0.05 -0.10 0.05 -0.03 17 1 0.23 -0.23 0.11 0.01 -0.16 -0.09 0.00 0.22 0.08 18 1 -0.23 -0.23 -0.11 -0.01 -0.16 0.09 0.00 -0.22 0.08 19 8 0.18 0.08 0.11 0.00 0.00 -0.02 0.11 0.05 0.11 20 8 -0.18 0.08 -0.11 0.00 0.00 0.02 0.11 -0.05 0.11 21 6 0.00 -0.22 0.00 0.00 0.02 0.00 -0.08 0.00 -0.24 22 1 0.00 0.30 0.00 0.00 0.05 0.00 -0.56 0.00 -0.27 23 1 0.00 0.12 0.00 0.00 -0.07 0.00 0.09 0.00 0.34 31 32 33 A A A Frequencies -- 1152.8560 1175.9775 1195.8852 Red. masses -- 1.0374 1.3438 1.7400 Frc consts -- 0.8123 1.0949 1.4661 IR Inten -- 1.5714 14.4075 112.9445 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.01 0.00 -0.01 0.00 -0.01 -0.02 0.00 2 1 -0.02 0.49 -0.31 0.02 -0.10 0.05 0.03 -0.10 0.05 3 6 0.00 -0.02 0.01 0.00 0.01 0.00 -0.01 0.02 0.00 4 1 -0.02 -0.49 -0.31 0.02 0.10 0.05 0.03 0.10 0.05 5 6 0.00 -0.02 0.00 0.04 0.00 0.01 0.05 0.00 0.01 6 1 0.07 -0.01 0.30 -0.29 0.00 0.16 -0.30 0.01 0.17 7 6 0.00 0.02 0.00 0.04 0.00 0.01 0.05 0.00 0.01 8 1 0.07 0.01 0.30 -0.29 0.00 0.16 -0.30 -0.01 0.17 9 6 0.01 -0.01 0.00 -0.01 0.00 -0.02 -0.01 -0.01 -0.02 10 1 -0.07 -0.13 -0.04 -0.04 -0.03 -0.03 0.03 0.05 0.01 11 1 -0.06 -0.09 -0.03 0.16 0.23 0.08 0.13 0.19 0.06 12 6 0.01 0.01 0.00 -0.01 0.00 -0.02 -0.01 0.01 -0.02 13 1 -0.06 0.09 -0.03 0.16 -0.23 0.08 0.13 -0.19 0.06 14 1 -0.07 0.13 -0.04 -0.04 0.03 -0.03 0.03 -0.05 0.01 15 6 -0.01 0.00 0.00 0.00 0.01 -0.01 -0.08 -0.02 -0.04 16 6 -0.01 0.00 0.00 0.00 -0.01 -0.01 -0.08 0.02 -0.04 17 1 0.05 -0.15 -0.07 -0.02 -0.18 -0.09 0.03 -0.36 -0.18 18 1 0.05 0.15 -0.07 -0.02 0.18 -0.09 0.03 0.36 -0.18 19 8 0.01 0.01 0.01 -0.04 0.01 0.02 0.09 0.01 0.03 20 8 0.01 -0.01 0.01 -0.04 -0.01 0.02 0.09 -0.01 0.03 21 6 0.00 0.00 -0.02 0.12 0.00 -0.06 -0.13 0.00 0.00 22 1 -0.05 0.00 -0.02 -0.41 0.00 -0.12 0.27 0.00 0.06 23 1 0.02 0.00 0.04 0.27 0.00 0.45 -0.22 0.00 -0.32 34 35 36 A A A Frequencies -- 1212.2290 1223.0207 1262.4159 Red. masses -- 1.2449 1.0643 1.2673 Frc consts -- 1.0779 0.9379 1.1899 IR Inten -- 2.6958 0.1543 0.1131 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.04 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 2 1 0.04 0.22 -0.13 0.00 0.01 0.00 0.00 0.03 -0.01 3 6 -0.02 -0.04 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 4 1 0.04 -0.22 -0.13 0.00 0.01 0.00 0.00 0.03 0.01 5 6 0.07 -0.02 0.02 0.00 0.00 0.00 -0.07 0.00 0.01 6 1 -0.21 -0.04 -0.30 0.01 0.00 -0.04 0.42 0.00 -0.14 7 6 0.07 0.02 0.02 0.00 0.00 0.00 0.07 0.00 -0.01 8 1 -0.21 0.04 -0.30 -0.01 0.00 0.04 -0.42 0.00 0.14 9 6 -0.05 -0.03 0.01 0.00 0.00 0.00 -0.06 0.01 0.04 10 1 0.30 0.40 0.15 0.00 0.01 0.00 -0.06 -0.30 -0.08 11 1 -0.10 -0.06 -0.05 0.00 -0.01 0.00 0.09 0.38 0.01 12 6 -0.05 0.03 0.01 0.00 0.00 0.00 0.06 0.01 -0.04 13 1 -0.10 0.06 -0.05 0.00 -0.01 0.00 -0.09 0.38 -0.01 14 1 0.30 -0.40 0.15 0.00 0.01 0.00 0.06 -0.30 0.08 15 6 -0.01 0.02 0.00 0.00 0.00 0.00 -0.02 0.00 0.03 16 6 -0.01 -0.02 0.00 0.00 0.00 0.00 0.02 0.00 -0.03 17 1 -0.02 -0.02 -0.01 0.01 -0.09 -0.03 -0.10 -0.17 -0.03 18 1 -0.02 0.02 -0.01 -0.01 -0.09 0.03 0.10 -0.17 0.03 19 8 -0.01 0.00 0.00 -0.02 0.02 0.03 0.00 0.00 -0.01 20 8 -0.01 0.00 0.00 0.02 0.02 -0.03 0.00 0.00 0.01 21 6 0.02 0.00 0.00 0.00 -0.03 0.00 0.00 0.01 0.00 22 1 -0.03 0.00 -0.01 0.00 -0.68 0.00 0.00 0.01 0.00 23 1 0.03 0.00 0.04 0.00 0.71 0.00 0.00 -0.02 0.00 37 38 39 A A A Frequencies -- 1271.8312 1284.1743 1326.5207 Red. masses -- 1.6789 1.3367 1.3868 Frc consts -- 1.6000 1.2988 1.4377 IR Inten -- 1.6237 0.8273 0.3986 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 0.02 -0.01 -0.01 -0.02 0.00 0.00 -0.02 2 1 0.04 -0.20 0.13 0.00 -0.02 -0.02 0.00 -0.03 -0.01 3 6 -0.01 0.04 0.02 0.01 -0.01 0.02 0.00 0.00 0.02 4 1 0.04 0.20 0.13 0.00 -0.02 0.02 0.00 -0.03 0.01 5 6 0.03 0.05 -0.10 -0.09 0.01 -0.02 0.00 0.01 -0.04 6 1 0.14 0.06 0.22 0.38 0.02 0.26 0.20 0.02 0.13 7 6 0.03 -0.05 -0.10 0.09 0.01 0.02 0.00 0.01 0.04 8 1 0.14 -0.06 0.22 -0.38 0.02 -0.26 -0.20 0.02 -0.13 9 6 -0.01 0.01 0.04 -0.04 -0.01 -0.06 0.01 0.03 0.01 10 1 0.15 0.10 0.06 0.17 0.42 0.09 -0.13 -0.18 -0.06 11 1 -0.27 -0.32 -0.14 -0.11 -0.19 -0.02 -0.01 0.01 -0.01 12 6 -0.01 -0.01 0.04 0.04 -0.01 0.06 -0.01 0.03 -0.01 13 1 -0.27 0.32 -0.14 0.11 -0.19 0.02 0.01 0.01 0.01 14 1 0.15 -0.10 0.06 -0.17 0.42 -0.09 0.13 -0.18 0.06 15 6 -0.04 0.10 0.03 -0.01 0.00 0.00 0.03 -0.08 -0.07 16 6 -0.04 -0.10 0.03 0.01 0.00 0.00 -0.03 -0.08 0.07 17 1 0.19 -0.24 -0.13 -0.11 -0.03 0.00 -0.01 0.56 0.20 18 1 0.19 0.24 -0.13 0.11 -0.03 0.00 0.01 0.56 -0.20 19 8 0.00 0.01 0.00 0.00 0.00 -0.01 0.01 0.02 0.01 20 8 0.00 -0.01 0.00 0.00 0.00 0.01 -0.01 0.02 -0.01 21 6 0.03 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 22 1 -0.04 0.00 -0.01 0.00 0.00 0.00 0.00 -0.20 0.00 23 1 0.05 0.00 0.07 0.00 0.00 0.00 0.00 -0.04 0.00 40 41 42 A A A Frequencies -- 1344.2451 1357.9295 1359.2498 Red. masses -- 1.3238 1.2299 1.4596 Frc consts -- 1.4094 1.3362 1.5888 IR Inten -- 0.2701 2.5664 0.3597 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 -0.04 0.00 0.00 0.01 0.00 -0.03 -0.02 2 1 0.01 -0.26 0.17 0.00 0.00 0.01 0.00 0.09 -0.10 3 6 0.00 0.04 0.04 0.00 0.00 0.01 0.00 -0.03 0.02 4 1 -0.01 -0.26 -0.17 0.00 0.00 0.01 0.00 0.09 0.10 5 6 0.01 0.01 0.02 -0.03 -0.02 0.00 0.04 0.01 -0.10 6 1 -0.09 0.00 -0.26 0.22 -0.01 0.13 -0.19 0.03 0.42 7 6 -0.01 0.01 -0.02 -0.03 0.02 0.00 -0.04 0.01 0.10 8 1 0.09 0.00 0.26 0.22 0.01 0.13 0.19 0.03 -0.42 9 6 -0.06 -0.07 -0.03 -0.02 -0.07 -0.01 -0.04 -0.04 -0.02 10 1 0.20 0.27 0.09 0.15 0.16 0.07 -0.01 0.00 0.00 11 1 0.20 0.31 0.11 0.19 0.20 0.12 0.20 0.33 0.11 12 6 0.06 -0.07 0.03 -0.02 0.07 -0.01 0.04 -0.04 0.02 13 1 -0.20 0.31 -0.11 0.19 -0.20 0.12 -0.20 0.33 -0.11 14 1 -0.20 0.27 -0.09 0.15 -0.16 0.07 0.01 0.00 0.00 15 6 -0.01 -0.03 -0.01 -0.04 -0.03 0.01 0.05 0.02 -0.03 16 6 0.01 -0.03 0.01 -0.04 0.03 0.01 -0.05 0.02 0.03 17 1 0.10 0.16 0.06 0.52 0.11 0.03 -0.24 -0.09 -0.05 18 1 -0.10 0.16 -0.06 0.52 -0.11 0.03 0.24 -0.09 0.05 19 8 0.01 0.01 0.01 -0.01 -0.02 -0.02 -0.01 -0.01 -0.02 20 8 -0.01 0.01 -0.01 -0.01 0.02 -0.02 0.01 -0.01 0.02 21 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 22 1 0.00 -0.09 0.00 0.00 0.00 0.00 0.00 0.11 0.00 23 1 0.00 -0.06 0.00 0.02 0.00 0.02 0.00 0.16 0.00 43 44 45 A A A Frequencies -- 1369.1239 1377.1693 1416.8267 Red. masses -- 1.2694 1.4328 1.4796 Frc consts -- 1.4020 1.6011 1.7499 IR Inten -- 0.0054 2.1173 1.6948 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.06 0.00 0.01 0.00 0.00 0.01 -0.02 2 1 -0.02 0.31 -0.19 -0.01 0.02 -0.01 0.00 0.02 -0.04 3 6 0.00 -0.04 -0.06 0.00 -0.01 0.00 0.00 -0.01 -0.02 4 1 0.02 0.31 0.19 -0.01 -0.02 -0.01 0.00 -0.02 -0.04 5 6 -0.01 0.02 -0.02 -0.06 0.00 0.02 0.01 0.04 0.11 6 1 -0.01 0.02 0.13 0.41 0.00 -0.13 0.01 0.03 -0.41 7 6 0.01 0.02 0.02 -0.06 0.00 0.02 0.01 -0.04 0.11 8 1 0.01 0.02 -0.13 0.41 0.00 -0.13 0.01 -0.03 -0.41 9 6 -0.02 -0.02 -0.01 -0.01 -0.05 -0.01 0.02 0.05 -0.01 10 1 0.04 0.05 0.01 0.08 0.10 0.05 -0.16 -0.20 -0.09 11 1 0.07 0.11 0.05 0.17 0.18 0.09 -0.03 -0.07 0.01 12 6 0.02 -0.02 0.01 -0.01 0.05 -0.01 0.02 -0.05 -0.01 13 1 -0.07 0.11 -0.05 0.17 -0.18 0.09 -0.03 0.07 0.01 14 1 -0.04 0.05 -0.01 0.08 -0.10 0.05 -0.16 0.20 -0.09 15 6 -0.05 0.00 0.02 0.03 0.10 -0.01 -0.04 0.06 0.00 16 6 0.05 0.00 -0.02 0.03 -0.10 -0.01 -0.04 -0.06 0.00 17 1 0.53 0.02 -0.02 -0.31 -0.29 -0.16 0.42 -0.18 -0.13 18 1 -0.53 0.02 0.02 -0.31 0.29 -0.16 0.42 0.18 -0.13 19 8 0.03 0.02 0.03 0.01 0.02 0.02 -0.01 0.00 -0.01 20 8 -0.03 0.02 -0.03 0.01 -0.02 0.02 -0.01 0.00 -0.01 21 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 22 1 0.00 -0.17 0.00 0.00 0.00 0.00 0.02 0.00 0.00 23 1 0.00 -0.20 0.00 0.01 0.00 0.01 0.03 0.00 0.05 46 47 48 A A A Frequencies -- 1429.9340 1457.1111 1517.7675 Red. masses -- 1.6319 1.2830 1.0785 Frc consts -- 1.9660 1.6049 1.4638 IR Inten -- 0.5457 10.9669 0.4948 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.05 0.11 0.00 0.00 0.00 0.00 0.00 0.01 2 1 -0.01 0.39 -0.18 0.00 -0.02 0.01 0.00 0.03 -0.01 3 6 -0.01 -0.05 -0.11 0.00 0.00 0.00 0.00 0.00 -0.01 4 1 0.01 0.39 0.18 0.00 -0.02 -0.01 0.00 0.03 0.01 5 6 0.01 0.04 0.09 -0.01 0.00 -0.01 0.01 0.01 0.01 6 1 0.00 0.04 -0.23 0.04 0.00 -0.01 -0.01 0.01 -0.01 7 6 -0.01 0.04 -0.09 0.01 0.00 0.01 -0.01 0.01 -0.01 8 1 0.00 0.04 0.23 -0.04 0.00 0.01 0.01 0.01 0.01 9 6 -0.01 -0.03 0.00 0.00 0.00 0.00 -0.04 0.04 -0.02 10 1 0.08 0.19 0.07 0.01 -0.02 -0.01 0.42 -0.24 -0.13 11 1 0.01 0.07 -0.04 0.02 0.00 0.03 0.13 -0.24 0.41 12 6 0.01 -0.03 0.00 0.00 0.00 0.00 0.04 0.04 0.02 13 1 -0.01 0.07 0.04 -0.02 0.00 -0.03 -0.13 -0.24 -0.41 14 1 -0.08 0.19 -0.07 -0.01 -0.02 0.01 -0.42 -0.24 0.13 15 6 0.04 -0.04 -0.01 -0.05 -0.02 -0.01 0.01 0.00 0.00 16 6 -0.04 -0.04 0.01 0.05 -0.02 0.01 -0.01 0.00 0.00 17 1 -0.35 0.18 0.10 0.21 0.08 0.01 -0.04 0.01 0.01 18 1 0.35 0.18 -0.10 -0.21 0.08 -0.01 0.04 0.01 -0.01 19 8 -0.01 0.00 -0.01 -0.03 0.01 -0.02 0.00 0.00 0.00 20 8 0.01 0.00 0.01 0.03 0.01 0.02 0.00 0.00 0.00 21 6 0.00 -0.01 0.00 0.00 -0.12 0.00 0.00 0.00 0.00 22 1 0.00 0.11 0.00 0.00 0.71 0.00 0.00 -0.02 0.00 23 1 0.00 0.13 0.00 0.00 0.60 0.00 0.00 -0.01 0.00 49 50 51 A A A Frequencies -- 1536.8574 1580.6846 1693.7268 Red. masses -- 1.0948 1.0964 5.6934 Frc consts -- 1.5235 1.6140 9.6229 IR Inten -- 3.5014 4.5872 1.2299 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.45 -0.05 2 1 0.00 0.00 0.01 0.00 0.00 0.00 0.03 -0.12 0.41 3 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.45 -0.05 4 1 0.00 0.00 0.01 0.00 0.00 0.00 0.03 0.12 0.41 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 6 1 -0.02 -0.01 0.01 0.00 0.00 -0.01 0.02 0.07 0.28 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 8 1 -0.02 0.01 0.01 0.00 0.00 -0.01 0.02 -0.07 0.28 9 6 -0.04 0.04 -0.02 0.00 0.00 0.00 0.01 0.01 0.00 10 1 0.42 -0.24 -0.14 -0.01 0.00 0.00 -0.07 0.00 0.01 11 1 0.12 -0.24 0.41 0.00 0.00 0.00 -0.03 0.00 -0.06 12 6 -0.04 -0.04 -0.02 0.00 0.00 0.00 0.01 -0.01 0.00 13 1 0.12 0.24 0.41 0.00 0.00 0.00 -0.03 0.00 -0.06 14 1 0.42 0.24 -0.14 -0.01 0.00 0.00 -0.07 0.00 0.01 15 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 0.01 0.00 16 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 -0.01 0.00 17 1 -0.03 0.01 0.00 0.02 -0.01 -0.01 0.05 -0.02 -0.01 18 1 -0.03 -0.01 0.00 0.02 0.01 -0.01 0.05 0.02 -0.01 19 8 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.07 0.00 0.05 0.00 0.00 0.00 22 1 -0.01 0.00 0.00 -0.70 0.00 -0.05 0.04 0.00 0.00 23 1 0.00 0.00 -0.01 -0.16 0.00 -0.69 0.01 0.00 0.05 52 53 54 A A A Frequencies -- 3017.0878 3042.4302 3046.0035 Red. masses -- 1.0618 1.0765 1.0772 Frc consts -- 5.6946 5.8711 5.8888 IR Inten -- 105.7824 1.1451 32.8097 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.08 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.08 0.00 9 6 0.00 0.00 0.00 0.01 -0.02 0.03 -0.01 0.02 -0.03 10 1 0.00 0.00 0.00 -0.02 0.17 -0.46 0.02 -0.15 0.42 11 1 0.00 0.00 0.00 -0.13 0.06 0.10 0.14 -0.06 -0.10 12 6 0.00 0.00 0.00 -0.01 -0.02 -0.03 0.01 0.02 0.03 13 1 0.00 0.00 0.00 0.13 0.06 -0.10 -0.14 -0.06 0.10 14 1 0.00 0.00 0.00 0.02 0.17 0.46 -0.02 -0.15 -0.42 15 6 0.00 0.00 0.00 0.00 0.02 -0.04 0.00 0.02 -0.04 16 6 0.00 0.00 0.00 0.00 0.02 0.04 0.00 0.02 0.04 17 1 0.00 0.01 -0.04 0.04 -0.18 0.44 0.03 -0.19 0.47 18 1 0.00 -0.01 -0.04 -0.04 -0.18 -0.44 -0.03 -0.19 -0.47 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.02 0.00 0.07 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.12 0.00 -0.92 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.33 0.00 0.11 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3055.9055 3061.7887 3075.8388 Red. masses -- 1.0734 1.0793 1.1053 Frc consts -- 5.9061 5.9611 6.1612 IR Inten -- 6.0198 102.5448 88.4810 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 6 1 0.00 -0.02 0.00 0.00 -0.14 0.00 0.00 -0.05 0.00 7 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 8 1 0.00 0.02 0.00 0.00 0.14 0.00 0.00 0.05 0.00 9 6 -0.02 0.02 -0.03 -0.01 0.02 -0.02 0.00 0.00 0.00 10 1 0.02 -0.18 0.49 0.01 -0.12 0.33 0.00 -0.01 0.02 11 1 0.18 -0.07 -0.12 0.15 -0.06 -0.10 0.02 -0.01 -0.01 12 6 -0.02 -0.02 -0.03 -0.01 -0.02 -0.02 0.00 0.00 0.00 13 1 0.18 0.07 -0.12 0.15 0.06 -0.10 0.02 0.01 -0.01 14 1 0.02 0.18 0.49 0.01 0.12 0.33 0.00 0.01 0.02 15 6 0.00 -0.01 0.03 0.00 0.02 -0.04 0.00 0.00 -0.01 16 6 0.00 0.01 0.03 0.00 -0.02 -0.04 0.00 0.00 -0.01 17 1 -0.03 0.16 -0.37 0.04 -0.21 0.50 0.01 -0.05 0.12 18 1 -0.03 -0.16 -0.37 0.04 0.21 0.50 0.01 0.05 0.12 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 -0.01 -0.01 0.00 0.01 0.08 0.00 -0.05 22 1 0.00 0.00 0.05 0.01 0.00 -0.10 -0.02 0.00 0.31 23 1 -0.06 0.00 0.02 0.16 0.00 -0.04 -0.89 0.00 0.25 58 59 60 A A A Frequencies -- 3093.4875 3098.4028 3099.9982 Red. masses -- 1.0977 1.0875 1.0885 Frc consts -- 6.1893 6.1509 6.1629 IR Inten -- 3.4495 68.3982 10.5909 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 0.01 0.02 0.00 -0.03 -0.04 0.00 0.03 0.03 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.01 -0.02 0.00 -0.03 0.04 0.00 -0.03 0.03 5 6 0.00 0.03 0.00 0.00 -0.05 0.00 0.00 -0.06 0.00 6 1 0.00 -0.30 0.01 -0.01 0.63 -0.02 -0.01 0.68 -0.02 7 6 0.00 0.03 0.00 0.00 -0.05 0.00 0.00 0.06 0.00 8 1 0.00 -0.30 -0.01 0.01 0.63 0.02 -0.01 -0.68 -0.02 9 6 0.04 -0.01 -0.04 0.02 -0.01 -0.02 0.00 0.00 -0.01 10 1 0.02 -0.08 0.22 0.00 -0.02 0.05 0.01 -0.04 0.12 11 1 -0.47 0.21 0.30 -0.24 0.10 0.15 -0.03 0.01 0.02 12 6 -0.04 -0.01 0.04 -0.02 -0.01 0.02 0.00 0.00 -0.01 13 1 0.47 0.21 -0.30 0.24 0.10 -0.15 -0.03 -0.01 0.02 14 1 -0.02 -0.08 -0.22 0.00 -0.02 -0.05 0.01 0.04 0.12 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 17 1 0.00 -0.01 0.03 0.00 0.02 -0.05 0.00 -0.04 0.10 18 1 0.00 -0.01 -0.03 0.00 0.02 0.05 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 23 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 0.01 61 62 63 A A A Frequencies -- 3113.2457 3185.5564 3207.7025 Red. masses -- 1.1002 1.0858 1.1018 Frc consts -- 6.2830 6.4917 6.6795 IR Inten -- 45.5178 7.6400 26.1226 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.03 -0.05 0.00 -0.04 -0.05 2 1 0.00 0.01 0.01 0.04 0.39 0.58 0.04 0.40 0.58 3 6 0.00 0.00 0.00 0.00 -0.03 0.05 0.00 0.04 -0.05 4 1 0.00 -0.01 0.01 -0.04 0.39 -0.58 0.04 -0.40 0.58 5 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.09 0.00 0.00 0.05 0.00 0.00 -0.04 0.00 7 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 -0.09 0.00 0.00 0.05 0.00 0.00 0.04 0.00 9 6 -0.04 0.01 0.05 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.02 0.10 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.51 -0.23 -0.32 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.04 -0.01 0.05 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.51 0.23 -0.32 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.02 -0.10 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 884.379711552.735941703.80583 X 0.99968 0.00000 0.02522 Y 0.00000 1.00000 0.00000 Z -0.02522 0.00000 0.99968 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09794 0.05578 0.05084 Rotational constants (GHZ): 2.04069 1.16230 1.05924 Zero-point vibrational energy 525096.6 (Joules/Mol) 125.50111 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 117.99 258.80 318.91 320.96 490.35 (Kelvin) 502.71 587.53 694.66 817.80 922.74 939.29 1055.94 1070.92 1139.04 1169.13 1200.96 1236.47 1245.72 1318.23 1380.94 1397.58 1435.24 1438.23 1443.44 1489.16 1511.61 1519.18 1595.17 1604.00 1640.85 1658.70 1691.97 1720.61 1744.12 1759.65 1816.33 1829.88 1847.64 1908.57 1934.07 1953.76 1955.65 1969.86 1981.44 2038.50 2057.35 2096.46 2183.73 2211.19 2274.25 2436.89 4340.91 4377.37 4382.51 4396.76 4405.23 4425.44 4450.83 4457.90 4460.20 4479.26 4583.30 4615.16 Zero-point correction= 0.199999 (Hartree/Particle) Thermal correction to Energy= 0.208132 Thermal correction to Enthalpy= 0.209076 Thermal correction to Gibbs Free Energy= 0.167018 Sum of electronic and zero-point Energies= -500.385711 Sum of electronic and thermal Energies= -500.377578 Sum of electronic and thermal Enthalpies= -500.376634 Sum of electronic and thermal Free Energies= -500.418691 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 130.605 33.798 88.518 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.238 Vibrational 128.827 27.837 18.312 Vibration 1 0.600 1.961 3.842 Vibration 2 0.629 1.867 2.330 Vibration 3 0.648 1.808 1.946 Vibration 4 0.649 1.806 1.934 Vibration 5 0.720 1.594 1.208 Vibration 6 0.727 1.576 1.169 Vibration 7 0.773 1.452 0.932 Vibration 8 0.839 1.288 0.703 Vibration 9 0.924 1.100 0.507 Q Log10(Q) Ln(Q) Total Bot 0.150357D-76 -76.822877 -176.891211 Total V=0 0.147900D+16 15.169967 34.930140 Vib (Bot) 0.372494D-90 -90.428881 -208.220193 Vib (Bot) 1 0.251039D+01 0.399742 0.920439 Vib (Bot) 2 0.111664D+01 0.047913 0.110324 Vib (Bot) 3 0.891765D+00 -0.049749 -0.114552 Vib (Bot) 4 0.885542D+00 -0.052791 -0.121555 Vib (Bot) 5 0.544554D+00 -0.263959 -0.607788 Vib (Bot) 6 0.528246D+00 -0.277164 -0.638193 Vib (Bot) 7 0.433785D+00 -0.362726 -0.835207 Vib (Bot) 8 0.345566D+00 -0.461469 -1.062571 Vib (Bot) 9 0.271198D+00 -0.566714 -1.304908 Vib (V=0) 0.366406D+02 1.563963 3.601158 Vib (V=0) 1 0.305970D+01 0.485679 1.118317 Vib (V=0) 2 0.172347D+01 0.236404 0.544341 Vib (V=0) 3 0.152237D+01 0.182521 0.420270 Vib (V=0) 4 0.151695D+01 0.180971 0.416701 Vib (V=0) 5 0.123928D+01 0.093171 0.214533 Vib (V=0) 6 0.122735D+01 0.088970 0.204861 Vib (V=0) 7 0.116194D+01 0.065185 0.150094 Vib (V=0) 8 0.110780D+01 0.044460 0.102373 Vib (V=0) 9 0.106881D+01 0.028902 0.066549 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.547551D+06 5.738425 13.213211 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001440 -0.000043690 0.000021311 2 1 0.000001158 0.000010986 0.000005547 3 6 0.000001419 0.000043676 0.000021303 4 1 0.000001158 -0.000010979 0.000005542 5 6 0.000002113 -0.000024195 -0.000058774 6 1 0.000002360 0.000015251 0.000005305 7 6 0.000002095 0.000024208 -0.000058799 8 1 0.000002363 -0.000015249 0.000005308 9 6 -0.000011642 0.000031755 0.000011126 10 1 0.000003070 -0.000002711 0.000004396 11 1 0.000009757 -0.000003292 -0.000003648 12 6 -0.000011644 -0.000031752 0.000011111 13 1 0.000009761 0.000003293 -0.000003646 14 1 0.000003070 0.000002709 0.000004396 15 6 -0.000055687 -0.000082382 -0.000014487 16 6 -0.000055687 0.000082374 -0.000014460 17 1 -0.000008486 -0.000007029 0.000005060 18 1 -0.000008488 0.000007022 0.000005065 19 8 0.000045117 0.000011855 0.000043965 20 8 0.000045098 -0.000011839 0.000044002 21 6 -0.000004519 -0.000000007 -0.000061607 22 1 0.000010326 0.000000005 -0.000002757 23 1 0.000015845 -0.000000009 0.000024740 ------------------------------------------------------------------- Cartesian Forces: Max 0.000082382 RMS 0.000026920 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000067061 RMS 0.000011625 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00161 0.00354 0.00463 0.01043 0.01355 Eigenvalues --- 0.01947 0.02189 0.02607 0.02745 0.03355 Eigenvalues --- 0.03885 0.04075 0.04079 0.04212 0.04365 Eigenvalues --- 0.04564 0.04954 0.05620 0.06003 0.06334 Eigenvalues --- 0.06823 0.06829 0.07810 0.08035 0.08549 Eigenvalues --- 0.08626 0.08783 0.09606 0.09856 0.10490 Eigenvalues --- 0.10781 0.11099 0.11203 0.11524 0.12400 Eigenvalues --- 0.17089 0.17400 0.19644 0.20341 0.22136 Eigenvalues --- 0.22976 0.24103 0.24615 0.24667 0.27060 Eigenvalues --- 0.27549 0.29844 0.30186 0.31517 0.32399 Eigenvalues --- 0.32905 0.32976 0.33282 0.33620 0.33934 Eigenvalues --- 0.34005 0.34076 0.34309 0.35093 0.35993 Eigenvalues --- 0.36087 0.40009 0.53273 Angle between quadratic step and forces= 65.19 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00015492 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05347 0.00001 0.00000 0.00003 0.00003 2.05350 R2 2.52987 -0.00003 0.00000 -0.00005 -0.00005 2.52982 R3 2.85542 0.00003 0.00000 0.00014 0.00014 2.85556 R4 2.05347 0.00001 0.00000 0.00003 0.00003 2.05350 R5 2.85542 0.00003 0.00000 0.00014 0.00014 2.85556 R6 2.06725 -0.00002 0.00000 -0.00005 -0.00005 2.06721 R7 2.94281 -0.00001 0.00000 -0.00005 -0.00005 2.94276 R8 2.92779 -0.00001 0.00000 -0.00009 -0.00009 2.92769 R9 2.06725 -0.00002 0.00000 -0.00005 -0.00005 2.06721 R10 2.94281 -0.00001 0.00000 -0.00005 -0.00005 2.94276 R11 2.92779 -0.00001 0.00000 -0.00009 -0.00009 2.92769 R12 2.07388 0.00000 0.00000 -0.00001 -0.00001 2.07387 R13 2.06762 -0.00001 0.00000 -0.00004 -0.00004 2.06758 R14 2.94038 0.00002 0.00000 0.00012 0.00012 2.94050 R15 2.06762 -0.00001 0.00000 -0.00004 -0.00004 2.06758 R16 2.07388 0.00000 0.00000 -0.00001 -0.00001 2.07387 R17 2.93627 -0.00007 0.00000 -0.00041 -0.00041 2.93587 R18 2.07314 -0.00001 0.00000 -0.00002 -0.00002 2.07312 R19 2.69280 0.00006 0.00000 0.00021 0.00021 2.69301 R20 2.07314 -0.00001 0.00000 -0.00002 -0.00002 2.07312 R21 2.69280 0.00006 0.00000 0.00021 0.00021 2.69301 R22 2.67119 -0.00002 0.00000 -0.00009 -0.00009 2.67110 R23 2.67119 -0.00002 0.00000 -0.00009 -0.00009 2.67110 R24 2.07822 0.00000 0.00000 0.00003 0.00003 2.07824 R25 2.07257 0.00001 0.00000 0.00005 0.00005 2.07262 A1 2.16503 0.00001 0.00000 0.00009 0.00009 2.16512 A2 2.12079 0.00000 0.00000 -0.00007 -0.00007 2.12072 A3 1.99736 0.00000 0.00000 -0.00002 -0.00002 1.99734 A4 2.16503 0.00001 0.00000 0.00009 0.00009 2.16512 A5 1.99736 0.00000 0.00000 -0.00002 -0.00002 1.99734 A6 2.12079 0.00000 0.00000 -0.00007 -0.00007 2.12072 A7 1.96494 0.00000 0.00000 -0.00007 -0.00007 1.96487 A8 1.88949 0.00000 0.00000 -0.00003 -0.00003 1.88946 A9 1.89952 -0.00001 0.00000 -0.00007 -0.00007 1.89946 A10 1.93852 0.00000 0.00000 0.00007 0.00007 1.93859 A11 1.91607 0.00000 0.00000 0.00003 0.00003 1.91609 A12 1.85139 0.00000 0.00000 0.00008 0.00008 1.85147 A13 1.96494 0.00000 0.00000 -0.00007 -0.00007 1.96487 A14 1.88949 0.00000 0.00000 -0.00003 -0.00003 1.88946 A15 1.89952 -0.00001 0.00000 -0.00007 -0.00007 1.89946 A16 1.93852 0.00000 0.00000 0.00007 0.00007 1.93859 A17 1.91607 0.00000 0.00000 0.00003 0.00003 1.91609 A18 1.85139 0.00000 0.00000 0.00008 0.00008 1.85147 A19 1.91181 0.00000 0.00000 0.00000 0.00000 1.91181 A20 1.90632 0.00000 0.00000 0.00002 0.00002 1.90633 A21 1.90891 -0.00001 0.00000 -0.00003 -0.00003 1.90889 A22 1.86458 0.00000 0.00000 0.00004 0.00004 1.86462 A23 1.93463 0.00000 0.00000 -0.00004 -0.00004 1.93459 A24 1.93697 0.00001 0.00000 0.00001 0.00001 1.93698 A25 1.90891 -0.00001 0.00000 -0.00003 -0.00003 1.90889 A26 1.90632 0.00000 0.00000 0.00002 0.00002 1.90633 A27 1.91181 0.00000 0.00000 0.00000 0.00000 1.91181 A28 1.93697 0.00001 0.00000 0.00001 0.00001 1.93698 A29 1.93463 0.00000 0.00000 -0.00004 -0.00004 1.93459 A30 1.86458 0.00000 0.00000 0.00004 0.00004 1.86462 A31 1.91146 0.00001 0.00000 0.00007 0.00007 1.91154 A32 1.90861 -0.00001 0.00000 -0.00002 -0.00002 1.90859 A33 1.98533 0.00000 0.00000 -0.00011 -0.00011 1.98521 A34 1.95471 0.00000 0.00000 -0.00002 -0.00002 1.95468 A35 1.83122 0.00000 0.00000 0.00005 0.00005 1.83128 A36 1.87229 0.00001 0.00000 0.00003 0.00003 1.87232 A37 1.91146 0.00001 0.00000 0.00007 0.00007 1.91154 A38 1.90861 -0.00001 0.00000 -0.00002 -0.00002 1.90859 A39 1.98532 0.00000 0.00000 -0.00011 -0.00011 1.98521 A40 1.95471 0.00000 0.00000 -0.00002 -0.00002 1.95468 A41 1.83122 0.00000 0.00000 0.00005 0.00005 1.83128 A42 1.87229 0.00001 0.00000 0.00003 0.00003 1.87232 A43 1.89817 0.00001 0.00000 0.00006 0.00006 1.89823 A44 1.89817 0.00001 0.00000 0.00006 0.00006 1.89823 A45 1.88556 -0.00002 0.00000 0.00008 0.00008 1.88564 A46 1.92907 0.00000 0.00000 -0.00006 -0.00006 1.92901 A47 1.89905 0.00002 0.00000 0.00015 0.00015 1.89920 A48 1.92907 0.00000 0.00000 -0.00006 -0.00006 1.92901 A49 1.89905 0.00002 0.00000 0.00015 0.00015 1.89920 A50 1.92123 -0.00002 0.00000 -0.00026 -0.00026 1.92097 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14072 0.00000 0.00000 0.00002 0.00002 -3.14070 D3 3.14072 0.00000 0.00000 -0.00002 -0.00002 3.14070 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.01529 0.00000 0.00000 0.00007 0.00007 0.01536 D6 -2.13453 0.00000 0.00000 0.00005 0.00005 -2.13448 D7 2.14370 0.00000 0.00000 0.00001 0.00001 2.14371 D8 -3.12545 0.00001 0.00000 0.00009 0.00009 -3.12536 D9 1.00791 0.00001 0.00000 0.00007 0.00007 1.00798 D10 -0.99704 0.00001 0.00000 0.00003 0.00003 -0.99702 D11 3.12545 -0.00001 0.00000 -0.00009 -0.00009 3.12536 D12 -1.00791 -0.00001 0.00000 -0.00007 -0.00007 -1.00798 D13 0.99704 -0.00001 0.00000 -0.00003 -0.00003 0.99702 D14 -0.01529 0.00000 0.00000 -0.00007 -0.00007 -0.01536 D15 2.13453 0.00000 0.00000 -0.00005 -0.00005 2.13448 D16 -2.14370 0.00000 0.00000 -0.00001 -0.00001 -2.14371 D17 0.95471 0.00001 0.00000 0.00007 0.00007 0.95477 D18 -1.16828 0.00000 0.00000 0.00006 0.00006 -1.16822 D19 3.07828 0.00000 0.00000 0.00000 0.00000 3.07828 D20 3.12044 0.00000 0.00000 0.00000 0.00000 3.12044 D21 0.99745 0.00000 0.00000 0.00000 0.00000 0.99744 D22 -1.03918 0.00000 0.00000 -0.00006 -0.00006 -1.03924 D23 -1.08160 0.00001 0.00000 0.00012 0.00012 -1.08148 D24 3.07860 0.00000 0.00000 0.00011 0.00011 3.07871 D25 1.04197 0.00000 0.00000 0.00005 0.00005 1.04202 D26 -0.94625 0.00000 0.00000 -0.00003 -0.00003 -0.94628 D27 -3.09430 0.00000 0.00000 -0.00003 -0.00003 -3.09433 D28 1.09630 0.00000 0.00000 0.00002 0.00002 1.09633 D29 -3.10406 0.00000 0.00000 0.00009 0.00009 -3.10397 D30 1.03108 0.00000 0.00000 0.00008 0.00008 1.03116 D31 -1.06150 0.00000 0.00000 0.00014 0.00014 -1.06137 D32 1.08329 0.00000 0.00000 -0.00005 -0.00005 1.08324 D33 -1.06475 0.00000 0.00000 -0.00006 -0.00006 -1.06481 D34 3.12585 0.00000 0.00000 0.00000 0.00000 3.12585 D35 -3.07828 0.00000 0.00000 0.00000 0.00000 -3.07828 D36 1.16828 0.00000 0.00000 -0.00006 -0.00006 1.16822 D37 -0.95471 -0.00001 0.00000 -0.00007 -0.00007 -0.95477 D38 1.03918 0.00000 0.00000 0.00006 0.00006 1.03924 D39 -0.99745 0.00000 0.00000 0.00000 0.00000 -0.99744 D40 -3.12044 0.00000 0.00000 0.00000 0.00000 -3.12044 D41 -1.04197 0.00000 0.00000 -0.00005 -0.00005 -1.04203 D42 -3.07860 0.00000 0.00000 -0.00011 -0.00011 -3.07871 D43 1.08160 -0.00001 0.00000 -0.00012 -0.00012 1.08148 D44 0.94625 0.00000 0.00000 0.00003 0.00003 0.94628 D45 3.09430 0.00000 0.00000 0.00003 0.00003 3.09433 D46 -1.09630 0.00000 0.00000 -0.00002 -0.00002 -1.09633 D47 3.10406 0.00000 0.00000 -0.00009 -0.00009 3.10397 D48 -1.03108 0.00000 0.00000 -0.00008 -0.00008 -1.03116 D49 1.06150 0.00000 0.00000 -0.00013 -0.00013 1.06137 D50 -1.08329 0.00000 0.00000 0.00005 0.00005 -1.08324 D51 1.06475 0.00000 0.00000 0.00006 0.00006 1.06481 D52 -3.12585 0.00000 0.00000 0.00000 0.00000 -3.12585 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 2.10440 0.00000 0.00000 0.00001 0.00001 2.10441 D55 -2.10975 0.00000 0.00000 0.00004 0.00004 -2.10971 D56 2.10975 0.00000 0.00000 -0.00004 -0.00004 2.10971 D57 -2.06904 0.00000 0.00000 -0.00003 -0.00003 -2.06907 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 -2.10440 0.00000 0.00000 -0.00001 -0.00001 -2.10441 D60 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D61 2.06904 0.00000 0.00000 0.00003 0.00003 2.06907 D62 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D63 2.12051 0.00000 0.00000 0.00001 0.00001 2.12052 D64 -2.13731 0.00000 0.00000 0.00006 0.00006 -2.13724 D65 -2.12051 0.00000 0.00000 -0.00001 -0.00001 -2.12052 D66 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D67 2.02537 0.00000 0.00000 0.00005 0.00005 2.02542 D68 2.13731 0.00000 0.00000 -0.00006 -0.00006 2.13724 D69 -2.02537 0.00000 0.00000 -0.00005 -0.00005 -2.02542 D70 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D71 1.86415 0.00001 0.00000 0.00048 0.00048 1.86462 D72 -0.22452 0.00000 0.00000 0.00042 0.00042 -0.22410 D73 -2.30603 0.00001 0.00000 0.00040 0.00040 -2.30562 D74 -1.86415 -0.00001 0.00000 -0.00048 -0.00048 -1.86462 D75 0.22452 0.00000 0.00000 -0.00041 -0.00041 0.22410 D76 2.30602 -0.00001 0.00000 -0.00040 -0.00040 2.30562 D77 -0.37487 0.00001 0.00000 0.00070 0.00070 -0.37417 D78 1.73774 0.00000 0.00000 0.00064 0.00064 1.73839 D79 -2.43389 -0.00001 0.00000 0.00039 0.00039 -2.43351 D80 0.37487 -0.00001 0.00000 -0.00070 -0.00070 0.37417 D81 -1.73774 0.00000 0.00000 -0.00064 -0.00064 -1.73839 D82 2.43389 0.00001 0.00000 -0.00039 -0.00039 2.43351 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001318 0.001800 YES RMS Displacement 0.000155 0.001200 YES Predicted change in Energy=-6.165795D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0866 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3387 -DE/DX = 0.0 ! ! R3 R(1,7) 1.511 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0866 -DE/DX = 0.0 ! ! R5 R(3,5) 1.511 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0939 -DE/DX = 0.0 ! ! R7 R(5,12) 1.5573 -DE/DX = 0.0 ! ! R8 R(5,16) 1.5493 -DE/DX = 0.0 ! ! R9 R(7,8) 1.0939 -DE/DX = 0.0 ! ! R10 R(7,9) 1.5573 -DE/DX = 0.0 ! ! R11 R(7,15) 1.5493 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0974 -DE/DX = 0.0 ! ! R13 R(9,11) 1.0941 -DE/DX = 0.0 ! ! R14 R(9,12) 1.556 -DE/DX = 0.0 ! ! R15 R(12,13) 1.0941 -DE/DX = 0.0 ! ! R16 R(12,14) 1.0974 -DE/DX = 0.0 ! ! R17 R(15,16) 1.5538 -DE/DX = -0.0001 ! ! R18 R(15,17) 1.0971 -DE/DX = 0.0 ! ! R19 R(15,20) 1.425 -DE/DX = 0.0001 ! ! R20 R(16,18) 1.0971 -DE/DX = 0.0 ! ! R21 R(16,19) 1.425 -DE/DX = 0.0001 ! ! R22 R(19,21) 1.4135 -DE/DX = 0.0 ! ! R23 R(20,21) 1.4135 -DE/DX = 0.0 ! ! R24 R(21,22) 1.0997 -DE/DX = 0.0 ! ! R25 R(21,23) 1.0968 -DE/DX = 0.0 ! ! A1 A(2,1,3) 124.0472 -DE/DX = 0.0 ! ! A2 A(2,1,7) 121.5123 -DE/DX = 0.0 ! ! A3 A(3,1,7) 114.4405 -DE/DX = 0.0 ! ! A4 A(1,3,4) 124.0472 -DE/DX = 0.0 ! ! A5 A(1,3,5) 114.4405 -DE/DX = 0.0 ! ! A6 A(4,3,5) 121.5123 -DE/DX = 0.0 ! ! A7 A(3,5,6) 112.5825 -DE/DX = 0.0 ! ! A8 A(3,5,12) 108.2597 -DE/DX = 0.0 ! ! A9 A(3,5,16) 108.8346 -DE/DX = 0.0 ! ! A10 A(6,5,12) 111.069 -DE/DX = 0.0 ! ! A11 A(6,5,16) 109.7826 -DE/DX = 0.0 ! ! A12 A(12,5,16) 106.0766 -DE/DX = 0.0 ! ! A13 A(1,7,8) 112.5825 -DE/DX = 0.0 ! ! A14 A(1,7,9) 108.2596 -DE/DX = 0.0 ! ! A15 A(1,7,15) 108.8346 -DE/DX = 0.0 ! ! A16 A(8,7,9) 111.069 -DE/DX = 0.0 ! ! A17 A(8,7,15) 109.7826 -DE/DX = 0.0 ! ! A18 A(9,7,15) 106.0766 -DE/DX = 0.0 ! ! A19 A(7,9,10) 109.5384 -DE/DX = 0.0 ! ! A20 A(7,9,11) 109.2239 -DE/DX = 0.0 ! ! A21 A(7,9,12) 109.3728 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.8328 -DE/DX = 0.0 ! ! A23 A(10,9,12) 110.8463 -DE/DX = 0.0 ! ! A24 A(11,9,12) 110.98 -DE/DX = 0.0 ! ! A25 A(5,12,9) 109.3728 -DE/DX = 0.0 ! ! A26 A(5,12,13) 109.2239 -DE/DX = 0.0 ! ! A27 A(5,12,14) 109.5384 -DE/DX = 0.0 ! ! A28 A(9,12,13) 110.98 -DE/DX = 0.0 ! ! A29 A(9,12,14) 110.8463 -DE/DX = 0.0 ! ! A30 A(13,12,14) 106.8328 -DE/DX = 0.0 ! ! A31 A(7,15,16) 109.5188 -DE/DX = 0.0 ! ! A32 A(7,15,17) 109.3555 -DE/DX = 0.0 ! ! A33 A(7,15,20) 113.7507 -DE/DX = 0.0 ! ! A34 A(16,15,17) 111.9965 -DE/DX = 0.0 ! ! A35 A(16,15,20) 104.9214 -DE/DX = 0.0 ! ! A36 A(17,15,20) 107.2743 -DE/DX = 0.0 ! ! A37 A(5,16,15) 109.5188 -DE/DX = 0.0 ! ! A38 A(5,16,18) 109.3555 -DE/DX = 0.0 ! ! A39 A(5,16,19) 113.7507 -DE/DX = 0.0 ! ! A40 A(15,16,18) 111.9965 -DE/DX = 0.0 ! ! A41 A(15,16,19) 104.9214 -DE/DX = 0.0 ! ! A42 A(18,16,19) 107.2743 -DE/DX = 0.0 ! ! A43 A(16,19,21) 108.7574 -DE/DX = 0.0 ! ! A44 A(15,20,21) 108.7574 -DE/DX = 0.0 ! ! A45 A(19,21,20) 108.0348 -DE/DX = 0.0 ! ! A46 A(19,21,22) 110.5276 -DE/DX = 0.0 ! ! A47 A(19,21,23) 108.8076 -DE/DX = 0.0 ! ! A48 A(20,21,22) 110.5276 -DE/DX = 0.0 ! ! A49 A(20,21,23) 108.8075 -DE/DX = 0.0 ! ! A50 A(22,21,23) 110.0784 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 0.0 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -179.9498 -DE/DX = 0.0 ! ! D3 D(7,1,3,4) 179.9499 -DE/DX = 0.0 ! ! D4 D(7,1,3,5) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,7,8) 0.8761 -DE/DX = 0.0 ! ! D6 D(2,1,7,9) -122.2998 -DE/DX = 0.0 ! ! D7 D(2,1,7,15) 122.8248 -DE/DX = 0.0 ! ! D8 D(3,1,7,8) -179.0752 -DE/DX = 0.0 ! ! D9 D(3,1,7,9) 57.749 -DE/DX = 0.0 ! ! D10 D(3,1,7,15) -57.1264 -DE/DX = 0.0 ! ! D11 D(1,3,5,6) 179.0752 -DE/DX = 0.0 ! ! D12 D(1,3,5,12) -57.749 -DE/DX = 0.0 ! ! D13 D(1,3,5,16) 57.1264 -DE/DX = 0.0 ! ! D14 D(4,3,5,6) -0.8761 -DE/DX = 0.0 ! ! D15 D(4,3,5,12) 122.2998 -DE/DX = 0.0 ! ! D16 D(4,3,5,16) -122.8248 -DE/DX = 0.0 ! ! D17 D(3,5,12,9) 54.7007 -DE/DX = 0.0 ! ! D18 D(3,5,12,13) -66.9376 -DE/DX = 0.0 ! ! D19 D(3,5,12,14) 176.3722 -DE/DX = 0.0 ! ! D20 D(6,5,12,9) 178.7878 -DE/DX = 0.0 ! ! D21 D(6,5,12,13) 57.1495 -DE/DX = 0.0 ! ! D22 D(6,5,12,14) -59.5406 -DE/DX = 0.0 ! ! D23 D(16,5,12,9) -61.971 -DE/DX = 0.0 ! ! D24 D(16,5,12,13) 176.3907 -DE/DX = 0.0 ! ! D25 D(16,5,12,14) 59.7005 -DE/DX = 0.0 ! ! D26 D(3,5,16,15) -54.2164 -DE/DX = 0.0 ! ! D27 D(3,5,16,18) -177.2902 -DE/DX = 0.0 ! ! D28 D(3,5,16,19) 62.8136 -DE/DX = 0.0 ! ! D29 D(6,5,16,15) -177.8496 -DE/DX = 0.0 ! ! D30 D(6,5,16,18) 59.0766 -DE/DX = 0.0 ! ! D31 D(6,5,16,19) -60.8196 -DE/DX = 0.0 ! ! D32 D(12,5,16,15) 62.068 -DE/DX = 0.0 ! ! D33 D(12,5,16,18) -61.0058 -DE/DX = 0.0 ! ! D34 D(12,5,16,19) 179.098 -DE/DX = 0.0 ! ! D35 D(1,7,9,10) -176.3723 -DE/DX = 0.0 ! ! D36 D(1,7,9,11) 66.9376 -DE/DX = 0.0 ! ! D37 D(1,7,9,12) -54.7007 -DE/DX = 0.0 ! ! D38 D(8,7,9,10) 59.5406 -DE/DX = 0.0 ! ! D39 D(8,7,9,11) -57.1495 -DE/DX = 0.0 ! ! D40 D(8,7,9,12) -178.7878 -DE/DX = 0.0 ! ! D41 D(15,7,9,10) -59.7006 -DE/DX = 0.0 ! ! D42 D(15,7,9,11) -176.3907 -DE/DX = 0.0 ! ! D43 D(15,7,9,12) 61.971 -DE/DX = 0.0 ! ! D44 D(1,7,15,16) 54.2163 -DE/DX = 0.0 ! ! D45 D(1,7,15,17) 177.2901 -DE/DX = 0.0 ! ! D46 D(1,7,15,20) -62.8136 -DE/DX = 0.0 ! ! D47 D(8,7,15,16) 177.8495 -DE/DX = 0.0 ! ! D48 D(8,7,15,17) -59.0767 -DE/DX = 0.0 ! ! D49 D(8,7,15,20) 60.8196 -DE/DX = 0.0 ! ! D50 D(9,7,15,16) -62.0681 -DE/DX = 0.0 ! ! D51 D(9,7,15,17) 61.0057 -DE/DX = 0.0 ! ! D52 D(9,7,15,20) -179.098 -DE/DX = 0.0 ! ! D53 D(7,9,12,5) 0.0 -DE/DX = 0.0 ! ! D54 D(7,9,12,13) 120.5731 -DE/DX = 0.0 ! ! D55 D(7,9,12,14) -120.8796 -DE/DX = 0.0 ! ! D56 D(10,9,12,5) 120.8797 -DE/DX = 0.0 ! ! D57 D(10,9,12,13) -118.5473 -DE/DX = 0.0 ! ! D58 D(10,9,12,14) 0.0 -DE/DX = 0.0 ! ! D59 D(11,9,12,5) -120.573 -DE/DX = 0.0 ! ! D60 D(11,9,12,13) 0.0 -DE/DX = 0.0 ! ! D61 D(11,9,12,14) 118.5473 -DE/DX = 0.0 ! ! D62 D(7,15,16,5) 0.0 -DE/DX = 0.0 ! ! D63 D(7,15,16,18) 121.4962 -DE/DX = 0.0 ! ! D64 D(7,15,16,19) -122.4586 -DE/DX = 0.0 ! ! D65 D(17,15,16,5) -121.496 -DE/DX = 0.0 ! ! D66 D(17,15,16,18) 0.0001 -DE/DX = 0.0 ! ! D67 D(17,15,16,19) 116.0453 -DE/DX = 0.0 ! ! D68 D(20,15,16,5) 122.4587 -DE/DX = 0.0 ! ! D69 D(20,15,16,18) -116.0452 -DE/DX = 0.0 ! ! D70 D(20,15,16,19) 0.0001 -DE/DX = 0.0 ! ! D71 D(7,15,20,21) 106.8077 -DE/DX = 0.0 ! ! D72 D(16,15,20,21) -12.864 -DE/DX = 0.0 ! ! D73 D(17,15,20,21) -132.1256 -DE/DX = 0.0 ! ! D74 D(5,16,19,21) -106.8078 -DE/DX = 0.0 ! ! D75 D(15,16,19,21) 12.8638 -DE/DX = 0.0 ! ! D76 D(18,16,19,21) 132.1255 -DE/DX = 0.0 ! ! D77 D(16,19,21,20) -21.4784 -DE/DX = 0.0 ! ! D78 D(16,19,21,22) 99.5653 -DE/DX = 0.0 ! ! D79 D(16,19,21,23) -139.4517 -DE/DX = 0.0 ! ! D80 D(15,20,21,19) 21.4785 -DE/DX = 0.0 ! ! D81 D(15,20,21,22) -99.5653 -DE/DX = 0.0 ! ! D82 D(15,20,21,23) 139.4518 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-271|Freq|RB3LYP|6-31G(d)|C9H12O2|JH6215|15- Dec-2017|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 1G(d) Freq||Title Card Required||0,1|C,2.3565031569,1.3144808347,0.017 5272911|H,2.4262864792,1.9228512905,0.9152038778|C,2.3564997242,-0.024 2679681,0.0174997794|H,2.4262799411,-0.6326756957,0.9151513472|C,2.251 0835534,-0.6494208097,-1.3540893615|H,2.2700497645,-1.7426696633,-1.32 00524018|C,2.251090105,1.9396905966,-1.3540361239|H,2.2700617904,3.032 9379591,-1.3199542796|C,0.945010905,1.4231417665,-2.0266590747|H,0.880 0448492,1.8137033558,-3.0501996412|H,0.0803411352,1.8148798305,-1.4825 789581|C,0.9450071265,-0.1328377565,-2.0266913208|H,0.0803352002,-0.52 45941853,-1.482627851|H,0.8800395905,-0.523356561,-3.050248121|C,3.418 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,0.,-0.00002474|||@ THERE ARE PEOPLE SO ADDICTED TO EXAGERATING THEY CAN'T TELL THE TRUTH WITHOUT LYING. -- FORTUNE COOKIE Job cpu time: 0 days 0 hours 10 minutes 4.0 seconds. File lengths (MBytes): RWF= 101 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 15 15:53:51 2017.