Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2200. 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 20-Feb-2018 ****************************************** %nprocshared=7 Will use up to 7 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex2\ex2_exo_produ ctoftest5_IRC_B3LYP+pop_test1.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=noeigen freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultr afine pop=full gfprint ---------------------------------------------------------------------- 1/11=1,14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.99698 0.8006 0. C -0.99698 -0.54143 0. C -2.22535 -1.17278 0.6292 C -2.32495 -0.64246 2.08309 C -2.32495 0.90163 2.0831 C -2.22536 1.43195 0.62921 H -0.21653 1.43786 -0.38374 H -0.21653 -1.17868 -0.38375 H -2.19994 -2.27954 0.61813 H -2.19995 2.53871 0.61815 H -1.47828 1.28887 2.67564 H -3.24367 1.29636 2.55277 H -1.47828 -1.02971 2.67564 H -3.24366 -1.0372 2.55277 C -5.31295 0.12958 0.99529 C -3.43589 -0.64913 -0.19193 C -3.43589 0.90831 -0.19193 H -5.13721 0.12958 2.08026 H -3.4741 -1.1014 -1.20136 H -3.4741 1.36058 -1.20136 H -6.36797 0.12958 0.68601 O -4.69366 -1.02814 0.40743 O -4.69366 1.28731 0.40743 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.342 estimate D2E/DX2 ! ! R2 R(1,6) 1.5177 estimate D2E/DX2 ! ! R3 R(1,7) 1.0782 estimate D2E/DX2 ! ! R4 R(2,3) 1.5177 estimate D2E/DX2 ! ! R5 R(2,8) 1.0782 estimate D2E/DX2 ! ! R6 R(3,4) 1.5508 estimate D2E/DX2 ! ! R7 R(3,9) 1.1071 estimate D2E/DX2 ! ! R8 R(3,16) 1.5537 estimate D2E/DX2 ! ! R9 R(4,5) 1.5441 estimate D2E/DX2 ! ! R10 R(4,13) 1.1036 estimate D2E/DX2 ! ! R11 R(4,14) 1.1047 estimate D2E/DX2 ! ! R12 R(5,6) 1.5508 estimate D2E/DX2 ! ! R13 R(5,11) 1.1036 estimate D2E/DX2 ! ! R14 R(5,12) 1.1047 estimate D2E/DX2 ! ! R15 R(6,10) 1.1071 estimate D2E/DX2 ! ! R16 R(6,17) 1.5537 estimate D2E/DX2 ! ! R17 R(15,18) 1.0991 estimate D2E/DX2 ! ! R18 R(15,21) 1.0994 estimate D2E/DX2 ! ! R19 R(15,22) 1.4385 estimate D2E/DX2 ! ! R20 R(15,23) 1.4386 estimate D2E/DX2 ! ! R21 R(16,17) 1.5574 estimate D2E/DX2 ! ! R22 R(16,19) 1.1068 estimate D2E/DX2 ! ! R23 R(16,22) 1.4439 estimate D2E/DX2 ! ! R24 R(17,20) 1.1068 estimate D2E/DX2 ! ! R25 R(17,23) 1.4439 estimate D2E/DX2 ! ! A1 A(2,1,6) 114.5817 estimate D2E/DX2 ! ! A2 A(2,1,7) 126.2317 estimate D2E/DX2 ! ! A3 A(6,1,7) 119.1802 estimate D2E/DX2 ! ! A4 A(1,2,3) 114.5816 estimate D2E/DX2 ! ! A5 A(1,2,8) 126.2317 estimate D2E/DX2 ! ! A6 A(3,2,8) 119.1802 estimate D2E/DX2 ! ! A7 A(2,3,4) 107.3617 estimate D2E/DX2 ! ! A8 A(2,3,9) 113.1499 estimate D2E/DX2 ! ! A9 A(2,3,16) 105.7418 estimate D2E/DX2 ! ! A10 A(4,3,9) 110.6528 estimate D2E/DX2 ! ! A11 A(4,3,16) 109.2806 estimate D2E/DX2 ! ! A12 A(9,3,16) 110.4588 estimate D2E/DX2 ! ! A13 A(3,4,5) 109.9967 estimate D2E/DX2 ! ! A14 A(3,4,13) 109.5181 estimate D2E/DX2 ! ! A15 A(3,4,14) 109.2567 estimate D2E/DX2 ! ! A16 A(5,4,13) 110.5421 estimate D2E/DX2 ! ! A17 A(5,4,14) 110.9354 estimate D2E/DX2 ! ! A18 A(13,4,14) 106.5205 estimate D2E/DX2 ! ! A19 A(4,5,6) 109.9967 estimate D2E/DX2 ! ! A20 A(4,5,11) 110.5421 estimate D2E/DX2 ! ! A21 A(4,5,12) 110.9354 estimate D2E/DX2 ! ! A22 A(6,5,11) 109.5181 estimate D2E/DX2 ! ! A23 A(6,5,12) 109.2567 estimate D2E/DX2 ! ! A24 A(11,5,12) 106.5204 estimate D2E/DX2 ! ! A25 A(1,6,5) 107.3616 estimate D2E/DX2 ! ! A26 A(1,6,10) 113.1499 estimate D2E/DX2 ! ! A27 A(1,6,17) 105.7418 estimate D2E/DX2 ! ! A28 A(5,6,10) 110.6528 estimate D2E/DX2 ! ! A29 A(5,6,17) 109.2806 estimate D2E/DX2 ! ! A30 A(10,6,17) 110.4588 estimate D2E/DX2 ! ! A31 A(18,15,21) 115.5392 estimate D2E/DX2 ! ! A32 A(18,15,22) 109.5456 estimate D2E/DX2 ! ! A33 A(18,15,23) 109.5456 estimate D2E/DX2 ! ! A34 A(21,15,22) 107.3466 estimate D2E/DX2 ! ! A35 A(21,15,23) 107.3465 estimate D2E/DX2 ! ! A36 A(22,15,23) 107.1796 estimate D2E/DX2 ! ! A37 A(3,16,17) 109.6966 estimate D2E/DX2 ! ! A38 A(3,16,19) 111.7899 estimate D2E/DX2 ! ! A39 A(3,16,22) 111.7686 estimate D2E/DX2 ! ! A40 A(17,16,19) 114.1191 estimate D2E/DX2 ! ! A41 A(17,16,22) 105.2178 estimate D2E/DX2 ! ! A42 A(19,16,22) 103.9602 estimate D2E/DX2 ! ! A43 A(6,17,16) 109.6966 estimate D2E/DX2 ! ! A44 A(6,17,20) 111.7898 estimate D2E/DX2 ! ! A45 A(6,17,23) 111.7687 estimate D2E/DX2 ! ! A46 A(16,17,20) 114.1191 estimate D2E/DX2 ! ! A47 A(16,17,23) 105.2178 estimate D2E/DX2 ! ! A48 A(20,17,23) 103.9601 estimate D2E/DX2 ! ! A49 A(15,22,16) 109.4738 estimate D2E/DX2 ! ! A50 A(15,23,17) 109.4738 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -179.0605 estimate D2E/DX2 ! ! D3 D(7,1,2,3) 179.0604 estimate D2E/DX2 ! ! D4 D(7,1,2,8) -0.0001 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 57.5192 estimate D2E/DX2 ! ! D6 D(2,1,6,10) 179.9023 estimate D2E/DX2 ! ! D7 D(2,1,6,17) -59.0683 estimate D2E/DX2 ! ! D8 D(7,1,6,5) -121.6128 estimate D2E/DX2 ! ! D9 D(7,1,6,10) 0.7704 estimate D2E/DX2 ! ! D10 D(7,1,6,17) 121.7997 estimate D2E/DX2 ! ! D11 D(1,2,3,4) -57.5192 estimate D2E/DX2 ! ! D12 D(1,2,3,9) -179.9023 estimate D2E/DX2 ! ! D13 D(1,2,3,16) 59.0684 estimate D2E/DX2 ! ! D14 D(8,2,3,4) 121.6129 estimate D2E/DX2 ! ! D15 D(8,2,3,9) -0.7703 estimate D2E/DX2 ! ! D16 D(8,2,3,16) -121.7996 estimate D2E/DX2 ! ! D17 D(2,3,4,5) 54.7193 estimate D2E/DX2 ! ! D18 D(2,3,4,13) -66.9602 estimate D2E/DX2 ! ! D19 D(2,3,4,14) 176.7182 estimate D2E/DX2 ! ! D20 D(9,3,4,5) 178.6396 estimate D2E/DX2 ! ! D21 D(9,3,4,13) 56.96 estimate D2E/DX2 ! ! D22 D(9,3,4,14) -59.3616 estimate D2E/DX2 ! ! D23 D(16,3,4,5) -59.5177 estimate D2E/DX2 ! ! D24 D(16,3,4,13) 178.8028 estimate D2E/DX2 ! ! D25 D(16,3,4,14) 62.4812 estimate D2E/DX2 ! ! D26 D(2,3,16,17) -55.9465 estimate D2E/DX2 ! ! D27 D(2,3,16,19) 71.6817 estimate D2E/DX2 ! ! D28 D(2,3,16,22) -172.2525 estimate D2E/DX2 ! ! D29 D(4,3,16,17) 59.3344 estimate D2E/DX2 ! ! D30 D(4,3,16,19) -173.0374 estimate D2E/DX2 ! ! D31 D(4,3,16,22) -56.9716 estimate D2E/DX2 ! ! D32 D(9,3,16,17) -178.706 estimate D2E/DX2 ! ! D33 D(9,3,16,19) -51.0778 estimate D2E/DX2 ! ! D34 D(9,3,16,22) 64.988 estimate D2E/DX2 ! ! D35 D(3,4,5,6) 0.0 estimate D2E/DX2 ! ! D36 D(3,4,5,11) -121.0674 estimate D2E/DX2 ! ! D37 D(3,4,5,12) 120.9965 estimate D2E/DX2 ! ! D38 D(13,4,5,6) 121.0673 estimate D2E/DX2 ! ! D39 D(13,4,5,11) 0.0 estimate D2E/DX2 ! ! D40 D(13,4,5,12) -117.9362 estimate D2E/DX2 ! ! D41 D(14,4,5,6) -120.9965 estimate D2E/DX2 ! ! D42 D(14,4,5,11) 117.9361 estimate D2E/DX2 ! ! D43 D(14,4,5,12) 0.0 estimate D2E/DX2 ! ! D44 D(4,5,6,1) -54.7193 estimate D2E/DX2 ! ! D45 D(4,5,6,10) -178.6396 estimate D2E/DX2 ! ! D46 D(4,5,6,17) 59.5176 estimate D2E/DX2 ! ! D47 D(11,5,6,1) 66.9603 estimate D2E/DX2 ! ! D48 D(11,5,6,10) -56.96 estimate D2E/DX2 ! ! D49 D(11,5,6,17) -178.8028 estimate D2E/DX2 ! ! D50 D(12,5,6,1) -176.7182 estimate D2E/DX2 ! ! D51 D(12,5,6,10) 59.3615 estimate D2E/DX2 ! ! D52 D(12,5,6,17) -62.4813 estimate D2E/DX2 ! ! D53 D(1,6,17,16) 55.9466 estimate D2E/DX2 ! ! D54 D(1,6,17,20) -71.6816 estimate D2E/DX2 ! ! D55 D(1,6,17,23) 172.2527 estimate D2E/DX2 ! ! D56 D(5,6,17,16) -59.3342 estimate D2E/DX2 ! ! D57 D(5,6,17,20) 173.0376 estimate D2E/DX2 ! ! D58 D(5,6,17,23) 56.9719 estimate D2E/DX2 ! ! D59 D(10,6,17,16) 178.7062 estimate D2E/DX2 ! ! D60 D(10,6,17,20) 51.0779 estimate D2E/DX2 ! ! D61 D(10,6,17,23) -64.9878 estimate D2E/DX2 ! ! D62 D(18,15,22,16) -100.3051 estimate D2E/DX2 ! ! D63 D(21,15,22,16) 133.525 estimate D2E/DX2 ! ! D64 D(23,15,22,16) 18.4685 estimate D2E/DX2 ! ! D65 D(18,15,23,17) 100.305 estimate D2E/DX2 ! ! D66 D(21,15,23,17) -133.5252 estimate D2E/DX2 ! ! D67 D(22,15,23,17) -18.4687 estimate D2E/DX2 ! ! D68 D(3,16,17,6) -0.0001 estimate D2E/DX2 ! ! D69 D(3,16,17,20) 126.3175 estimate D2E/DX2 ! ! D70 D(3,16,17,23) -120.3716 estimate D2E/DX2 ! ! D71 D(19,16,17,6) -126.3178 estimate D2E/DX2 ! ! D72 D(19,16,17,20) -0.0002 estimate D2E/DX2 ! ! D73 D(19,16,17,23) 113.3107 estimate D2E/DX2 ! ! D74 D(22,16,17,6) 120.3712 estimate D2E/DX2 ! ! D75 D(22,16,17,20) -113.3112 estimate D2E/DX2 ! ! D76 D(22,16,17,23) -0.0002 estimate D2E/DX2 ! ! D77 D(3,16,22,15) 107.7586 estimate D2E/DX2 ! ! D78 D(17,16,22,15) -11.2366 estimate D2E/DX2 ! ! D79 D(19,16,22,15) -131.5013 estimate D2E/DX2 ! ! D80 D(6,17,23,15) -107.7584 estimate D2E/DX2 ! ! D81 D(16,17,23,15) 11.237 estimate D2E/DX2 ! ! D82 D(20,17,23,15) 131.5017 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.996979 0.800604 0.000000 2 6 0 -0.996978 -0.541428 -0.000004 3 6 0 -2.225355 -1.172778 0.629203 4 6 0 -2.324954 -0.642465 2.083092 5 6 0 -2.324955 0.901627 2.083096 6 6 0 -2.225357 1.431949 0.629210 7 1 0 -0.216529 1.437863 -0.383743 8 1 0 -0.216528 -1.178684 -0.383752 9 1 0 -2.199943 -2.279540 0.618134 10 1 0 -2.199947 2.538711 0.618147 11 1 0 -1.478282 1.288874 2.675642 12 1 0 -3.243666 1.296364 2.552771 13 1 0 -1.478279 -1.029713 2.675636 14 1 0 -3.243664 -1.037205 2.552765 15 6 0 -5.312949 0.129584 0.995286 16 6 0 -3.435891 -0.649133 -0.191928 17 6 0 -3.435891 0.908306 -0.191925 18 1 0 -5.137209 0.129584 2.080258 19 1 0 -3.474102 -1.101400 -1.201364 20 1 0 -3.474099 1.360578 -1.201359 21 1 0 -6.367970 0.129584 0.686006 22 8 0 -4.693663 -1.028143 0.407427 23 8 0 -4.693665 1.287313 0.407426 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342032 0.000000 3 C 2.408120 1.517700 0.000000 4 C 2.860985 2.472452 1.550789 0.000000 5 C 2.472451 2.860985 2.535129 1.544092 0.000000 6 C 1.517700 2.408120 2.604727 2.535130 1.550789 7 H 1.078174 2.161932 3.446286 3.854672 3.289119 8 H 2.161932 1.078174 2.249777 3.289120 3.854672 9 H 3.364000 2.202329 1.107109 2.200396 3.504506 10 H 2.202329 3.364001 3.711592 3.504507 2.200397 11 H 2.762086 3.277307 3.287212 2.190443 1.103597 12 H 3.436571 3.865456 3.291464 2.196290 1.104736 13 H 3.277307 2.762087 2.183227 1.103598 2.190442 14 H 3.865455 3.436571 2.180693 1.104735 2.196289 15 C 4.479783 4.479784 3.370964 3.272231 3.272230 16 C 2.843741 2.448823 1.553659 2.531786 2.968968 17 C 2.448821 2.843740 2.543729 2.968969 2.531787 18 H 4.681799 4.681801 3.504369 2.916307 2.916304 19 H 3.346197 2.809444 2.217079 3.509817 4.015014 20 H 2.809441 3.346193 3.365741 4.015014 3.509817 21 H 5.456044 5.456045 4.342883 4.346710 4.346709 22 O 4.144368 3.750783 2.482468 2.927009 3.484631 23 O 3.750782 4.144368 3.491960 3.484636 2.927014 6 7 8 9 10 6 C 0.000000 7 H 2.249777 0.000000 8 H 3.446286 2.616547 0.000000 9 H 3.711593 4.330909 2.479838 0.000000 10 H 1.107109 2.479838 4.330910 4.818251 0.000000 11 H 2.183226 3.312711 4.128045 4.181831 2.513201 12 H 2.180693 4.219798 4.890051 4.197531 2.524984 13 H 3.287212 4.128044 3.312712 2.513201 4.181832 14 H 3.291464 4.890050 4.219799 2.524985 4.197531 15 C 3.370963 5.439376 5.439377 3.954356 3.954353 16 C 2.543730 3.841437 3.268259 2.200453 3.513706 17 C 1.553659 3.268259 3.841435 3.513705 2.200453 18 H 3.504365 5.656499 5.656502 4.070530 4.070524 19 H 3.365742 4.210480 3.359502 2.514372 4.264329 20 H 2.217078 3.359499 4.210475 4.264327 2.514371 21 H 4.342882 6.379356 6.379356 4.814658 4.814656 22 O 3.491959 5.172220 4.548996 2.798041 4.357232 23 O 2.482469 4.548996 5.172220 4.357234 2.798040 11 12 13 14 15 11 H 0.000000 12 H 1.769671 0.000000 13 H 2.318587 2.922725 0.000000 14 H 2.922724 2.333569 1.769672 0.000000 15 C 4.344217 2.840610 4.344219 2.840612 0.000000 16 C 3.976313 3.369760 3.492851 2.778649 2.353556 17 C 3.492851 2.778650 3.976313 3.369761 2.353556 18 H 3.884093 2.273796 3.884097 2.273801 1.099113 19 H 4.972714 4.460482 4.361144 3.761743 3.118004 20 H 4.361142 3.761744 4.972713 4.460483 3.118007 21 H 5.404781 3.821971 5.404783 3.821972 1.099420 22 O 4.566404 3.479702 3.934904 2.589412 1.438550 23 O 3.934907 2.589418 4.566409 3.479708 1.438551 16 17 18 19 20 16 C 0.000000 17 C 1.557439 0.000000 18 H 2.943418 2.943417 0.000000 19 H 1.106782 2.249299 3.879470 0.000000 20 H 2.249300 1.106782 3.879470 2.461978 0.000000 21 H 3.158204 3.158205 1.859761 3.667691 3.667694 22 O 1.443906 2.385592 2.082169 2.020125 3.127542 23 O 2.385591 1.443906 2.082171 3.127537 2.020123 21 22 23 21 H 0.000000 22 O 2.054566 0.000000 23 O 2.054566 2.315456 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.021371 0.671019 -0.658831 2 6 0 2.021372 -0.671013 -0.658835 3 6 0 0.792995 -1.302363 -0.029628 4 6 0 0.693396 -0.772050 1.424261 5 6 0 0.693395 0.772042 1.424265 6 6 0 0.792993 1.302364 -0.029621 7 1 0 2.801821 1.308278 -1.042574 8 1 0 2.801822 -1.308269 -1.042583 9 1 0 0.818407 -2.409125 -0.040697 10 1 0 0.818403 2.409126 -0.040684 11 1 0 1.540068 1.159289 2.016811 12 1 0 -0.225316 1.166779 1.893940 13 1 0 1.540071 -1.159298 2.016805 14 1 0 -0.225314 -1.166790 1.893934 15 6 0 -2.294599 -0.000001 0.336455 16 6 0 -0.417541 -0.778718 -0.850759 17 6 0 -0.417541 0.778721 -0.850756 18 1 0 -2.118859 -0.000001 1.421427 19 1 0 -0.455752 -1.230985 -1.860195 20 1 0 -0.455749 1.230993 -1.860190 21 1 0 -3.349620 -0.000001 0.027175 22 8 0 -1.675313 -1.157728 -0.251404 23 8 0 -1.675315 1.157728 -0.251405 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9949826 1.1849167 1.0821889 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 3.819837660732 1.268041642145 -1.245010226992 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 3.819837660732 1.268041642145 -1.245010226992 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 3.819837660732 1.268041642145 -1.245010226992 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 3.819837660732 1.268041642145 -1.245010226992 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 3.819839250547 -1.268031299424 -1.245017785896 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 3.819839250547 -1.268031299424 -1.245017785896 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 3.819839250547 -1.268031299424 -1.245017785896 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 3.819839250547 -1.268031299424 -1.245017785896 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 1.498542991520 -2.461109618909 -0.055988875001 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 1.498542991520 -2.461109618909 -0.055988875001 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 1.498542991520 -2.461109618909 -0.055988875001 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 1.498542991520 -2.461109618909 -0.055988875001 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 1.310328276922 -1.458963261942 2.691463162614 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 1.310328276922 -1.458963261942 2.691463162614 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 1.310328276922 -1.458963261942 2.691463162614 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 1.310328276922 -1.458963261942 2.691463162614 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 1.310326732263 1.458947742038 2.691470721518 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 18 SP 3 bf 62 - 65 1.310326732263 1.458947742038 2.691470721518 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 19 SP 1 bf 66 - 69 1.310326732263 1.458947742038 2.691470721518 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 1.310326732263 1.458947742038 2.691470721518 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 1.498539794160 2.461111062024 -0.055975646919 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 C6 Shell 22 SP 3 bf 77 - 80 1.498539794160 2.461111062024 -0.055975646919 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 C6 Shell 23 SP 1 bf 81 - 84 1.498539794160 2.461111062024 -0.055975646919 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 1.498539794160 2.461111062024 -0.055975646919 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 5.294674563554 2.472286453450 -1.970179402403 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 5.294674563554 2.472286453450 -1.970179402403 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 5.294675868546 -2.472270790373 -1.970196409939 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 5.294675868546 -2.472270790373 -1.970196409939 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 1.546564464675 -4.552586698873 -0.076906253566 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 1.546564464675 -4.552586698873 -0.076906253566 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 1.546557982531 4.552588130630 -0.076881687127 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 1.546557982531 4.552588130630 -0.076881687127 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 2.910306912912 2.190738328609 3.811220382655 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 2.910306912912 2.190738328609 3.811220382655 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 -0.425785364793 2.204892771864 3.579027842981 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 -0.425785364793 2.204892771864 3.579027842981 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 2.910312063943 -2.190756116661 3.811209044298 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 2.910312063943 -2.190756116661 3.811209044298 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 -0.425782106836 -2.204913550328 3.579016504624 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 -0.425782106836 -2.204913550328 3.579016504624 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 -4.336163786975 -0.000001423031 0.635807736904 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 42 SP 3 bf 108 - 111 -4.336163786975 -0.000001423031 0.635807736904 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 43 SP 1 bf 112 - 115 -4.336163786975 -0.000001423031 0.635807736904 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 -4.336163786975 -0.000001423031 0.635807736904 0.8000000000D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 -0.789038405457 -1.471563707529 -1.607701584224 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 -0.789038405457 -1.471563707529 -1.607701584224 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 -0.789038405457 -1.471563707529 -1.607701584224 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 -0.789038405457 -1.471563707529 -1.607701584224 0.8000000000D+00 0.1000000000D+01 Atom C17 Shell 49 S 6 bf 137 - 137 -0.789038057408 1.471569471146 -1.607695915046 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C17 Shell 50 SP 3 bf 138 - 141 -0.789038057408 1.471569471146 -1.607695915046 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C17 Shell 51 SP 1 bf 142 - 145 -0.789038057408 1.471569471146 -1.607695915046 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 52 D 1 bf 146 - 151 -0.789038057408 1.471569471146 -1.607695915046 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 53 S 3 bf 152 - 152 -4.004063316382 -0.000001462304 2.686107678753 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 54 S 1 bf 153 - 153 -4.004063316382 -0.000001462304 2.686107678753 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 55 S 3 bf 154 - 154 -0.861246831792 -2.326224467932 -3.515259172900 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 56 S 1 bf 155 - 155 -0.861246831792 -2.326224467932 -3.515259172900 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 57 S 3 bf 156 - 156 -0.861240612422 2.326239697257 -3.515249724269 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 58 S 1 bf 157 - 157 -0.861240612422 2.326239697257 -3.515249724269 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 59 S 3 bf 158 - 158 -6.329864541418 -0.000001187259 0.051353238525 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 60 S 1 bf 159 - 159 -6.329864541418 -0.000001187259 0.051353238525 0.1612777588D+00 0.1000000000D+01 Atom O22 Shell 61 S 6 bf 160 - 160 -3.165883107769 -2.187788528073 -0.475084777848 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 O22 Shell 62 SP 3 bf 161 - 164 -3.165883107769 -2.187788528073 -0.475084777848 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 O22 Shell 63 SP 1 bf 165 - 168 -3.165883107769 -2.187788528073 -0.475084777848 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O22 Shell 64 D 1 bf 169 - 174 -3.165883107769 -2.187788528073 -0.475084777848 0.8000000000D+00 0.1000000000D+01 Atom O23 Shell 65 S 6 bf 175 - 175 -3.165886369773 2.187789184674 -0.475086667574 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 O23 Shell 66 SP 3 bf 176 - 179 -3.165886369773 2.187789184674 -0.475086667574 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 O23 Shell 67 SP 1 bf 180 - 183 -3.165886369773 2.187789184674 -0.475086667574 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O23 Shell 68 D 1 bf 184 - 189 -3.165886369773 2.187789184674 -0.475086667574 0.8000000000D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 675.1460379306 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 7.04D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757868. 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) = -500.580172814 A.U. after 12 cycles NFock= 12 Conv=0.76D-08 -V/T= 2.0096 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14762 -19.14761 -10.27741 -10.24072 -10.24054 Alpha occ. eigenvalues -- -10.19396 -10.19393 -10.18545 -10.18463 -10.18384 Alpha occ. eigenvalues -- -10.18365 -1.06638 -0.98001 -0.86157 -0.74917 Alpha occ. eigenvalues -- -0.74813 -0.74033 -0.63808 -0.61420 -0.59073 Alpha occ. eigenvalues -- -0.58676 -0.52513 -0.50803 -0.49502 -0.47925 Alpha occ. eigenvalues -- -0.44841 -0.43073 -0.42884 -0.40658 -0.40356 Alpha occ. eigenvalues -- -0.39714 -0.38518 -0.37263 -0.35267 -0.32931 Alpha occ. eigenvalues -- -0.32196 -0.30265 -0.30193 -0.26083 -0.25983 Alpha occ. eigenvalues -- -0.23697 Alpha virt. eigenvalues -- 0.01186 0.07741 0.09617 0.10963 0.12298 Alpha virt. eigenvalues -- 0.13055 0.13836 0.14129 0.15496 0.17105 Alpha virt. eigenvalues -- 0.17111 0.17183 0.19826 0.20077 0.21003 Alpha virt. eigenvalues -- 0.21295 0.22476 0.22576 0.24150 0.24399 Alpha virt. eigenvalues -- 0.25304 0.27976 0.31421 0.34450 0.39523 Alpha virt. eigenvalues -- 0.42258 0.48623 0.49999 0.51477 0.53132 Alpha virt. eigenvalues -- 0.54811 0.55662 0.56263 0.59282 0.59886 Alpha virt. eigenvalues -- 0.60436 0.62276 0.63955 0.64069 0.66156 Alpha virt. eigenvalues -- 0.67638 0.67883 0.71030 0.71287 0.76819 Alpha virt. eigenvalues -- 0.79119 0.80530 0.80979 0.82926 0.83011 Alpha virt. eigenvalues -- 0.83961 0.84422 0.85294 0.85982 0.86571 Alpha virt. eigenvalues -- 0.88000 0.89806 0.91348 0.91365 0.93358 Alpha virt. eigenvalues -- 0.93762 0.94218 0.96163 1.03121 1.03663 Alpha virt. eigenvalues -- 1.07409 1.10333 1.11338 1.16168 1.17373 Alpha virt. eigenvalues -- 1.20414 1.22197 1.25958 1.30557 1.33183 Alpha virt. eigenvalues -- 1.37716 1.39371 1.49002 1.49427 1.53749 Alpha virt. eigenvalues -- 1.58191 1.58966 1.63601 1.64061 1.67752 Alpha virt. eigenvalues -- 1.69808 1.71821 1.73123 1.76146 1.77608 Alpha virt. eigenvalues -- 1.79278 1.82329 1.82697 1.86576 1.89718 Alpha virt. eigenvalues -- 1.92390 1.93226 1.96649 1.99092 2.00901 Alpha virt. eigenvalues -- 2.02537 2.04856 2.05064 2.07262 2.10162 Alpha virt. eigenvalues -- 2.11856 2.12478 2.18821 2.19881 2.20266 Alpha virt. eigenvalues -- 2.23605 2.25161 2.30643 2.35095 2.37164 Alpha virt. eigenvalues -- 2.38499 2.40626 2.42828 2.43778 2.44728 Alpha virt. eigenvalues -- 2.47309 2.53451 2.57489 2.60873 2.66168 Alpha virt. eigenvalues -- 2.66691 2.69714 2.69739 2.73111 2.77433 Alpha virt. eigenvalues -- 2.78655 2.82349 2.87197 2.89518 2.91327 Alpha virt. eigenvalues -- 2.99838 3.15202 3.99736 4.17106 4.18448 Alpha virt. eigenvalues -- 4.26440 4.28150 4.41683 4.42834 4.55717 Alpha virt. eigenvalues -- 4.56501 4.70946 5.02851 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.14762 -19.14761 -10.27741 -10.24072 -10.24054 1 1 C 1S -0.00002 0.00002 -0.00002 -0.00009 -0.00008 2 2S -0.00011 0.00009 -0.00008 -0.00022 -0.00019 3 2PX 0.00003 -0.00002 0.00001 0.00007 0.00009 4 2PY -0.00001 -0.00001 0.00005 0.00001 -0.00004 5 2PZ 0.00000 0.00000 0.00002 -0.00002 -0.00011 6 3S 0.00103 -0.00048 0.00017 0.00057 -0.00049 7 3PX -0.00059 0.00026 -0.00030 -0.00022 0.00003 8 3PY -0.00029 -0.00006 -0.00027 0.00010 0.00075 9 3PZ 0.00019 -0.00004 0.00013 0.00006 -0.00001 10 4XX 0.00000 0.00000 0.00000 0.00000 0.00001 11 4YY -0.00003 0.00003 -0.00002 -0.00005 -0.00014 12 4ZZ -0.00005 0.00006 -0.00003 -0.00011 -0.00011 13 4XY 0.00000 0.00001 0.00000 -0.00001 0.00004 14 4XZ -0.00001 0.00000 -0.00002 0.00005 0.00007 15 4YZ 0.00001 0.00000 0.00000 0.00006 0.00003 16 2 C 1S 0.00002 0.00002 -0.00002 -0.00009 0.00008 17 2S 0.00011 0.00009 -0.00008 -0.00022 0.00019 18 2PX -0.00003 -0.00002 0.00001 0.00007 -0.00009 19 2PY -0.00001 0.00001 -0.00005 -0.00001 -0.00004 20 2PZ 0.00000 0.00000 0.00002 -0.00002 0.00011 21 3S -0.00104 -0.00047 0.00017 0.00057 0.00049 22 3PX 0.00059 0.00025 -0.00030 -0.00022 -0.00003 23 3PY -0.00029 0.00007 0.00027 -0.00010 0.00075 24 3PZ -0.00019 -0.00004 0.00013 0.00006 0.00001 25 4XX 0.00000 0.00000 0.00000 0.00000 -0.00001 26 4YY 0.00003 0.00003 -0.00002 -0.00005 0.00014 27 4ZZ 0.00005 0.00006 -0.00003 -0.00011 0.00011 28 4XY 0.00000 -0.00001 0.00000 0.00001 0.00004 29 4XZ 0.00001 0.00000 -0.00002 0.00005 -0.00007 30 4YZ 0.00001 0.00000 0.00000 -0.00006 0.00003 31 3 C 1S 0.00001 0.00001 0.00006 0.00129 -0.00123 32 2S 0.00002 0.00004 0.00022 -0.00023 0.00062 33 2PX -0.00003 -0.00005 0.00000 0.00007 0.00024 34 2PY 0.00001 0.00000 0.00004 -0.00006 0.00006 35 2PZ 0.00001 0.00001 0.00002 0.00000 0.00026 36 3S 0.00050 0.00013 -0.00141 0.00331 -0.00736 37 3PX 0.00017 0.00028 0.00033 -0.00180 0.00265 38 3PY 0.00021 0.00004 -0.00080 0.00065 -0.00253 39 3PZ 0.00000 -0.00026 -0.00060 -0.00052 0.00021 40 4XX 0.00002 -0.00001 0.00002 -0.00022 0.00013 41 4YY 0.00003 0.00002 0.00004 -0.00012 0.00024 42 4ZZ 0.00001 0.00001 0.00004 -0.00023 0.00027 43 4XY 0.00002 0.00003 0.00003 -0.00001 0.00006 44 4XZ -0.00002 0.00000 0.00004 -0.00006 0.00007 45 4YZ 0.00001 0.00000 -0.00003 0.00004 -0.00001 46 4 C 1S 0.00001 -0.00001 -0.00006 -0.00010 0.00017 47 2S 0.00002 -0.00007 -0.00014 -0.00021 0.00045 48 2PX -0.00005 -0.00001 0.00011 0.00012 -0.00014 49 2PY 0.00000 -0.00003 -0.00005 -0.00005 -0.00005 50 2PZ -0.00004 -0.00002 0.00000 0.00015 -0.00027 51 3S -0.00018 0.00038 0.00111 0.00006 -0.00066 52 3PX 0.00021 -0.00008 -0.00034 -0.00053 0.00153 53 3PY -0.00012 -0.00003 -0.00011 0.00016 -0.00105 54 3PZ 0.00025 -0.00005 -0.00055 -0.00021 0.00027 55 4XX 0.00004 -0.00002 -0.00009 -0.00006 0.00011 56 4YY 0.00002 -0.00001 -0.00007 -0.00010 0.00014 57 4ZZ 0.00001 -0.00002 -0.00001 -0.00006 0.00016 58 4XY 0.00001 0.00000 0.00005 -0.00002 0.00009 59 4XZ 0.00003 0.00002 -0.00002 0.00005 -0.00006 60 4YZ 0.00001 0.00000 0.00002 0.00001 0.00008 61 5 C 1S -0.00001 -0.00001 -0.00006 -0.00010 -0.00017 62 2S -0.00002 -0.00007 -0.00014 -0.00021 -0.00045 63 2PX 0.00005 -0.00001 0.00011 0.00012 0.00014 64 2PY 0.00000 0.00003 0.00005 0.00005 -0.00005 65 2PZ 0.00004 -0.00002 0.00000 0.00015 0.00027 66 3S 0.00018 0.00038 0.00111 0.00006 0.00066 67 3PX -0.00021 -0.00008 -0.00034 -0.00053 -0.00153 68 3PY -0.00012 0.00003 0.00011 -0.00016 -0.00105 69 3PZ -0.00025 -0.00004 -0.00055 -0.00021 -0.00027 70 4XX -0.00004 -0.00002 -0.00009 -0.00006 -0.00011 71 4YY -0.00002 -0.00001 -0.00007 -0.00010 -0.00014 72 4ZZ -0.00001 -0.00002 -0.00001 -0.00006 -0.00016 73 4XY 0.00001 0.00000 -0.00005 0.00002 0.00009 74 4XZ -0.00003 0.00002 -0.00002 0.00005 0.00006 75 4YZ 0.00001 0.00000 -0.00002 -0.00001 0.00008 76 6 C 1S -0.00001 0.00001 0.00006 0.00129 0.00123 77 2S -0.00002 0.00004 0.00022 -0.00023 -0.00062 78 2PX 0.00003 -0.00005 0.00000 0.00007 -0.00024 79 2PY 0.00001 0.00000 -0.00004 0.00006 0.00006 80 2PZ -0.00001 0.00001 0.00002 0.00000 -0.00026 81 3S -0.00049 0.00014 -0.00141 0.00331 0.00736 82 3PX -0.00017 0.00028 0.00033 -0.00180 -0.00265 83 3PY 0.00021 -0.00004 0.00080 -0.00065 -0.00254 84 3PZ 0.00000 -0.00026 -0.00060 -0.00052 -0.00021 85 4XX -0.00002 -0.00001 0.00002 -0.00022 -0.00013 86 4YY -0.00003 0.00002 0.00004 -0.00012 -0.00024 87 4ZZ -0.00001 0.00001 0.00004 -0.00023 -0.00027 88 4XY 0.00002 -0.00003 -0.00003 0.00001 0.00006 89 4XZ 0.00002 0.00000 0.00004 -0.00006 -0.00007 90 4YZ 0.00001 0.00000 0.00003 -0.00004 -0.00001 91 7 H 1S 0.00002 0.00001 0.00003 0.00001 -0.00002 92 2S 0.00017 -0.00004 0.00016 -0.00001 -0.00013 93 8 H 1S -0.00002 0.00001 0.00003 0.00001 0.00002 94 2S -0.00017 -0.00004 0.00016 -0.00001 0.00013 95 9 H 1S 0.00001 0.00001 0.00001 -0.00014 0.00010 96 2S 0.00004 0.00002 -0.00023 0.00015 -0.00026 97 10 H 1S -0.00001 0.00001 0.00001 -0.00014 -0.00010 98 2S -0.00004 0.00002 -0.00023 0.00015 0.00026 99 11 H 1S 0.00003 -0.00002 0.00000 0.00003 0.00008 100 2S 0.00015 -0.00001 0.00018 0.00047 0.00094 101 12 H 1S -0.00008 0.00003 -0.00009 -0.00002 -0.00017 102 2S 0.00010 -0.00018 -0.00021 -0.00038 -0.00045 103 13 H 1S -0.00003 -0.00002 0.00000 0.00003 -0.00008 104 2S -0.00015 -0.00001 0.00018 0.00047 -0.00094 105 14 H 1S 0.00008 0.00002 -0.00009 -0.00002 0.00017 106 2S -0.00010 -0.00018 -0.00021 -0.00038 0.00045 107 15 C 1S 0.00000 0.00003 0.99308 0.00006 0.00000 108 2S 0.00000 0.00033 0.04860 -0.00066 0.00000 109 2PX 0.00000 0.00017 0.00073 -0.00005 0.00000 110 2PY -0.00041 0.00000 0.00000 0.00000 -0.00017 111 2PZ 0.00000 -0.00020 -0.00049 -0.00005 0.00000 112 3S -0.00003 -0.00294 -0.01443 0.00258 0.00000 113 3PX 0.00000 -0.00055 -0.00109 0.00150 0.00000 114 3PY 0.00111 -0.00001 0.00000 0.00000 0.00002 115 3PZ 0.00001 0.00067 0.00011 -0.00037 0.00000 116 4XX 0.00000 0.00012 -0.00869 0.00004 0.00000 117 4YY 0.00000 0.00042 -0.00875 -0.00006 0.00000 118 4ZZ 0.00000 0.00012 -0.00872 -0.00012 0.00000 119 4XY -0.00015 0.00000 0.00000 0.00000 -0.00002 120 4XZ 0.00000 -0.00010 0.00002 -0.00020 0.00000 121 4YZ 0.00017 0.00000 0.00000 0.00000 -0.00003 122 16 C 1S 0.00001 0.00000 -0.00018 0.70241 -0.70243 123 2S 0.00009 0.00015 -0.00041 0.03503 -0.03653 124 2PX -0.00024 -0.00019 0.00003 -0.00036 0.00026 125 2PY -0.00009 -0.00009 -0.00015 0.00010 0.00002 126 2PZ 0.00010 0.00008 -0.00002 0.00042 -0.00053 127 3S -0.00164 -0.00120 0.00131 -0.01059 0.02666 128 3PX 0.00122 0.00063 -0.00063 -0.00027 0.00017 129 3PY 0.00025 0.00036 0.00045 0.00072 0.00519 130 3PZ -0.00047 -0.00015 0.00087 -0.00158 0.00539 131 4XX 0.00019 0.00013 0.00007 -0.00615 0.00588 132 4YY 0.00010 0.00002 -0.00008 -0.00640 0.00576 133 4ZZ 0.00005 0.00004 -0.00006 -0.00607 0.00566 134 4XY 0.00006 0.00007 -0.00003 0.00005 0.00001 135 4XZ -0.00008 -0.00006 -0.00013 -0.00005 0.00002 136 4YZ -0.00003 -0.00005 0.00002 0.00012 0.00002 137 17 C 1S -0.00001 0.00000 -0.00018 0.70204 0.70279 138 2S -0.00009 0.00015 -0.00041 0.03501 0.03655 139 2PX 0.00023 -0.00019 0.00003 -0.00036 -0.00026 140 2PY -0.00009 0.00009 0.00015 -0.00010 0.00002 141 2PZ -0.00010 0.00008 -0.00002 0.00042 0.00053 142 3S 0.00162 -0.00123 0.00131 -0.01057 -0.02667 143 3PX -0.00121 0.00065 -0.00063 -0.00027 -0.00017 144 3PY 0.00024 -0.00036 -0.00045 -0.00072 0.00519 145 3PZ 0.00046 -0.00016 0.00087 -0.00158 -0.00539 146 4XX -0.00019 0.00013 0.00007 -0.00615 -0.00588 147 4YY -0.00009 0.00002 -0.00008 -0.00640 -0.00577 148 4ZZ -0.00005 0.00004 -0.00006 -0.00607 -0.00566 149 4XY 0.00006 -0.00007 0.00003 -0.00005 0.00001 150 4XZ 0.00008 -0.00007 -0.00013 -0.00005 -0.00002 151 4YZ -0.00003 0.00005 -0.00002 -0.00012 0.00002 152 18 H 1S 0.00000 0.00013 -0.00005 -0.00017 0.00000 153 2S 0.00000 0.00008 0.00298 -0.00034 0.00000 154 19 H 1S 0.00008 0.00008 0.00004 -0.00019 -0.00010 155 2S 0.00000 0.00008 0.00021 0.00147 -0.00075 156 20 H 1S -0.00008 0.00008 0.00004 -0.00019 0.00010 157 2S 0.00000 0.00008 0.00021 0.00147 0.00075 158 21 H 1S 0.00000 0.00018 -0.00019 -0.00002 0.00000 159 2S 0.00000 0.00011 0.00235 0.00025 0.00000 160 22 O 1S 0.70796 0.69589 -0.00010 -0.00007 0.00019 161 2S 0.01830 0.01806 -0.00013 -0.00015 0.00071 162 2PX 0.00022 0.00021 0.00009 -0.00008 0.00006 163 2PY 0.00058 0.00055 -0.00002 0.00000 0.00002 164 2PZ 0.00003 0.00005 -0.00006 0.00005 0.00000 165 3S 0.00938 0.00914 0.00191 0.00142 -0.00587 166 3PX 0.00034 0.00019 -0.00062 0.00065 -0.00168 167 3PY 0.00022 0.00038 0.00000 -0.00030 -0.00068 168 3PZ -0.00008 -0.00007 0.00039 -0.00031 0.00015 169 4XX -0.00589 -0.00575 -0.00024 -0.00037 0.00052 170 4YY -0.00587 -0.00584 -0.00052 -0.00006 0.00050 171 4ZZ -0.00586 -0.00574 -0.00009 -0.00021 0.00047 172 4XY 0.00001 0.00000 0.00016 -0.00007 0.00007 173 4XZ 0.00001 0.00005 0.00016 0.00021 -0.00027 174 4YZ -0.00002 -0.00002 -0.00021 0.00002 -0.00009 175 23 O 1S -0.69588 0.70797 -0.00010 -0.00007 -0.00019 176 2S -0.01799 0.01837 -0.00013 -0.00015 -0.00071 177 2PX -0.00022 0.00022 0.00009 -0.00008 -0.00006 178 2PY 0.00057 -0.00056 0.00002 0.00000 0.00002 179 2PZ -0.00003 0.00005 -0.00006 0.00005 0.00000 180 3S -0.00922 0.00930 0.00191 0.00142 0.00587 181 3PX -0.00034 0.00019 -0.00062 0.00065 0.00168 182 3PY 0.00021 -0.00038 0.00000 0.00030 -0.00068 183 3PZ 0.00008 -0.00007 0.00039 -0.00031 -0.00015 184 4XX 0.00579 -0.00585 -0.00024 -0.00037 -0.00052 185 4YY 0.00577 -0.00594 -0.00052 -0.00006 -0.00050 186 4ZZ 0.00576 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-0.00003 16 2 C 1S 0.00920 0.00999 0.70182 -0.70221 0.00275 17 2S 0.00010 0.00030 0.03484 -0.03588 -0.00017 18 2PX -0.00017 0.00002 -0.00027 0.00037 0.00007 19 2PY 0.00007 -0.00001 -0.00015 -0.00027 -0.00008 20 2PZ 0.00012 -0.00001 0.00012 -0.00016 -0.00007 21 3S 0.01258 0.00282 -0.00695 0.01880 0.00061 22 3PX -0.00629 -0.00130 0.00104 -0.00338 -0.00052 23 3PY 0.00255 -0.00038 0.00035 0.00531 0.00028 24 3PZ 0.00308 0.00064 -0.00048 0.00162 0.00034 25 4XX -0.00014 -0.00022 -0.00664 0.00634 -0.00015 26 4YY -0.00013 -0.00012 -0.00656 0.00608 -0.00011 27 4ZZ -0.00016 -0.00022 -0.00669 0.00644 -0.00007 28 4XY -0.00012 -0.00016 -0.00012 0.00003 0.00005 29 4XZ -0.00004 0.00000 -0.00005 0.00007 -0.00008 30 4YZ 0.00006 0.00008 0.00006 -0.00001 0.00003 31 3 C 1S 0.70313 0.70166 -0.01006 0.00929 -0.00679 32 2S 0.03811 0.03547 -0.00042 0.00036 -0.00042 33 2PX -0.00001 0.00001 -0.00007 -0.00013 0.00001 34 2PY 0.00085 0.00023 0.00000 0.00001 0.00001 35 2PZ 0.00014 -0.00001 0.00002 0.00011 -0.00006 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-0.000360 0.005108 -0.035575 0.000075 11 H -0.011335 0.004334 0.000028 0.000180 0.004390 0.000003 12 H 0.004334 -0.010890 -0.000877 0.002704 -0.010015 0.000132 13 H 0.593572 -0.035486 0.000028 0.004390 0.000180 0.000003 14 H -0.035486 0.592658 -0.000877 -0.010016 0.002704 0.000132 15 C 0.000028 -0.000877 4.660961 -0.053671 -0.053671 0.347646 16 C 0.004390 -0.010016 -0.053671 4.901072 0.326150 0.002397 17 C 0.000180 0.002704 -0.053671 0.326150 4.901071 0.002397 18 H 0.000003 0.000132 0.347646 0.002397 0.002397 0.684301 19 H -0.000132 0.000240 0.005782 0.374900 -0.034080 -0.000563 20 H 0.000008 -0.000033 0.005782 -0.034080 0.374900 -0.000563 21 H -0.000002 0.000142 0.371801 0.002739 0.002739 -0.062513 22 O 0.000185 0.010294 0.254743 0.219231 -0.031249 -0.052606 23 O -0.000019 -0.000406 0.254743 -0.031249 0.219231 -0.052606 19 20 21 22 23 1 C 0.001161 0.001913 0.000015 0.000858 0.002648 2 C 0.001913 0.001161 0.000015 0.002648 0.000858 3 C -0.057183 0.003153 -0.000398 -0.046724 -0.001102 4 C 0.005565 0.000035 0.000144 -0.002146 0.000941 5 C 0.000035 0.005565 0.000144 0.000941 -0.002146 6 C 0.003153 -0.057184 -0.000398 -0.001102 -0.046724 7 H 0.000006 0.000256 0.000000 0.000003 -0.000059 8 H 0.000256 0.000006 0.000000 -0.000059 0.000003 9 H -0.004833 -0.000130 -0.000002 0.000921 -0.000068 10 H -0.000130 -0.004833 -0.000002 -0.000068 0.000921 11 H 0.000008 -0.000132 -0.000002 -0.000019 0.000185 12 H -0.000033 0.000240 0.000142 -0.000406 0.010294 13 H -0.000132 0.000008 -0.000002 0.000185 -0.000019 14 H 0.000240 -0.000033 0.000142 0.010294 -0.000406 15 C 0.005782 0.005782 0.371801 0.254743 0.254743 16 C 0.374900 -0.034080 0.002739 0.219231 -0.031249 17 C -0.034080 0.374900 0.002739 -0.031249 0.219231 18 H -0.000563 -0.000563 -0.062513 -0.052606 -0.052606 19 H 0.607829 -0.005358 0.000197 -0.044319 0.002536 20 H -0.005358 0.607829 0.000197 0.002536 -0.044319 21 H 0.000197 0.000197 0.604582 -0.034351 -0.034351 22 O -0.044319 0.002536 -0.034351 8.286445 -0.046055 23 O 0.002536 -0.044319 -0.034351 -0.046055 8.286446 Mulliken charges: 1 1 C -0.118456 2 C -0.118456 3 C -0.145207 4 C -0.278812 5 C -0.278812 6 C -0.145207 7 H 0.131319 8 H 0.131319 9 H 0.129618 10 H 0.129618 11 H 0.140510 12 H 0.148192 13 H 0.140510 14 H 0.148192 15 C 0.206046 16 C 0.127520 17 C 0.127520 18 H 0.128729 19 H 0.143050 20 H 0.143050 21 H 0.149162 22 O -0.519702 23 O -0.519703 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.012863 2 C 0.012863 3 C -0.015589 4 C 0.009890 5 C 0.009889 6 C -0.015589 15 C 0.483937 16 C 0.270570 17 C 0.270571 22 O -0.519702 23 O -0.519703 Electronic spatial extent (au): = 1324.6211 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3634 Y= 0.0000 Z= 0.1179 Tot= 1.3685 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.5429 YY= -66.7321 ZZ= -63.3263 XY= 0.0000 XZ= -2.0296 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3242 YY= -1.8650 ZZ= 1.5408 XY= 0.0000 XZ= -2.0296 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -19.2886 YYY= 0.0000 ZZZ= -2.7026 XYY= 9.5753 XXY= 0.0000 XXZ= 1.7884 XZZ= -6.5531 YZZ= 0.0000 YYZ= -2.7120 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -845.7621 YYYY= -450.8987 ZZZZ= -383.4893 XXXY= 0.0001 XXXZ= -15.5632 YYYX= 0.0001 YYYZ= 0.0001 ZZZX= 8.5350 ZZZY= 0.0001 XXYY= -233.9716 XXZZ= -209.4026 YYZZ= -136.5606 XXYZ= 0.0001 YYXZ= -4.0907 ZZXY= 0.0000 N-N= 6.751460379306D+02 E-N=-2.515457186110D+03 KE= 4.958041161783D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.147617 29.026816 2 O -19.147613 29.026768 3 O -10.277406 15.889686 4 O -10.240723 15.887567 5 O -10.240543 15.896270 6 O -10.193955 15.895415 7 O -10.193927 15.886180 8 O -10.185454 15.874843 9 O -10.184627 15.888810 10 O -10.183845 15.882919 11 O -10.183650 15.889397 12 O -1.066377 2.259644 13 O -0.980011 2.722368 14 O -0.861569 1.371659 15 O -0.749172 1.541752 16 O -0.748131 1.508478 17 O -0.740333 1.544503 18 O -0.638080 1.724064 19 O -0.614197 1.554579 20 O -0.590734 1.503597 21 O -0.586760 1.470846 22 O -0.525130 0.984557 23 O -0.508033 1.065276 24 O -0.495022 1.515984 25 O -0.479246 1.456327 26 O -0.448409 1.108750 27 O -0.430728 1.554990 28 O -0.428839 1.401347 29 O -0.406580 1.371415 30 O -0.403559 1.311058 31 O -0.397141 1.177362 32 O -0.385181 1.203684 33 O -0.372626 1.538889 34 O -0.352667 1.601757 35 O -0.329305 2.133793 36 O -0.321957 1.646823 37 O -0.302652 1.510100 38 O -0.301928 1.546131 39 O -0.260827 1.626965 40 O -0.259831 2.131976 41 O -0.236967 1.768712 42 V 0.011857 1.423248 43 V 0.077408 0.945659 44 V 0.096173 1.104764 45 V 0.109628 1.075271 46 V 0.122977 1.951956 47 V 0.130548 1.240035 48 V 0.138357 1.341884 49 V 0.141287 1.025215 50 V 0.154964 1.156890 51 V 0.171049 1.260716 52 V 0.171106 1.661351 53 V 0.171829 1.353747 54 V 0.198264 2.052952 55 V 0.200772 1.223563 56 V 0.210029 1.423977 57 V 0.212955 1.702513 58 V 0.224764 1.708181 59 V 0.225760 1.204605 60 V 0.241501 1.600594 61 V 0.243986 1.642161 62 V 0.253040 1.648783 63 V 0.279764 1.702837 64 V 0.314209 2.571765 65 V 0.344503 1.867747 66 V 0.395228 2.122704 67 V 0.422579 2.116545 68 V 0.486229 1.664209 69 V 0.499989 1.952389 70 V 0.514766 1.786625 71 V 0.531319 1.877837 72 V 0.548108 2.567968 73 V 0.556623 2.002984 74 V 0.562632 2.261303 75 V 0.592822 2.311852 76 V 0.598863 2.405062 77 V 0.604362 2.360802 78 V 0.622758 2.207070 79 V 0.639548 2.525626 80 V 0.640691 2.277337 81 V 0.661559 2.342096 82 V 0.676381 2.523653 83 V 0.678827 2.649852 84 V 0.710301 2.396011 85 V 0.712873 2.251951 86 V 0.768188 2.261174 87 V 0.791185 2.058021 88 V 0.805303 2.667887 89 V 0.809789 2.234622 90 V 0.829264 2.505758 91 V 0.830108 2.670025 92 V 0.839615 2.729235 93 V 0.844215 2.728895 94 V 0.852936 2.491839 95 V 0.859820 2.571956 96 V 0.865713 2.696850 97 V 0.879997 2.626161 98 V 0.898056 2.562476 99 V 0.913482 2.660079 100 V 0.913646 2.391478 101 V 0.933582 2.693026 102 V 0.937623 2.786376 103 V 0.942179 2.781185 104 V 0.961625 2.412323 105 V 1.031214 2.555878 106 V 1.036626 2.761334 107 V 1.074090 2.327915 108 V 1.103331 2.818272 109 V 1.113380 3.133764 110 V 1.161675 2.395353 111 V 1.173730 2.571679 112 V 1.204138 2.572563 113 V 1.221973 2.318160 114 V 1.259584 2.509917 115 V 1.305572 2.580191 116 V 1.331830 2.540183 117 V 1.377161 2.968162 118 V 1.393708 2.869843 119 V 1.490020 2.675644 120 V 1.494273 2.633144 121 V 1.537488 2.718240 122 V 1.581914 2.733738 123 V 1.589661 2.702900 124 V 1.636011 2.843401 125 V 1.640607 2.938243 126 V 1.677516 2.901158 127 V 1.698085 2.990731 128 V 1.718205 3.021782 129 V 1.731226 2.966184 130 V 1.761459 3.076952 131 V 1.776076 3.023183 132 V 1.792780 3.069994 133 V 1.823294 3.323859 134 V 1.826971 3.009108 135 V 1.865762 3.321393 136 V 1.897176 3.230561 137 V 1.923901 3.305599 138 V 1.932263 3.385063 139 V 1.966494 3.813519 140 V 1.990924 3.478250 141 V 2.009015 3.688738 142 V 2.025368 3.448656 143 V 2.048557 3.456541 144 V 2.050638 3.711425 145 V 2.072623 3.502820 146 V 2.101617 3.515553 147 V 2.118558 3.565961 148 V 2.124784 3.541482 149 V 2.188214 3.443965 150 V 2.198811 3.723285 151 V 2.202662 3.986326 152 V 2.236051 3.747033 153 V 2.251608 3.643366 154 V 2.306429 3.762180 155 V 2.350954 3.728565 156 V 2.371637 3.811049 157 V 2.384986 3.778515 158 V 2.406258 3.737932 159 V 2.428277 3.970118 160 V 2.437779 3.882732 161 V 2.447277 3.882475 162 V 2.473086 3.927532 163 V 2.534510 3.958845 164 V 2.574893 4.025864 165 V 2.608734 4.255717 166 V 2.661677 4.187903 167 V 2.666911 4.142332 168 V 2.697141 4.224134 169 V 2.697390 4.170244 170 V 2.731105 4.242174 171 V 2.774327 4.458583 172 V 2.786546 4.314665 173 V 2.823486 4.367768 174 V 2.871973 4.586369 175 V 2.895185 4.661614 176 V 2.913272 4.624110 177 V 2.998381 4.599683 178 V 3.152023 5.081203 179 V 3.997355 10.765586 180 V 4.171064 10.159205 181 V 4.184484 10.552182 182 V 4.264401 10.282981 183 V 4.281499 10.292112 184 V 4.416828 10.680918 185 V 4.428340 10.553404 186 V 4.557173 10.557323 187 V 4.565012 10.641659 188 V 4.709459 11.103189 189 V 5.028509 12.111807 Total kinetic energy from orbitals= 4.958041161783D+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 -0.004543320 -0.001276189 0.002523705 2 6 -0.004543536 0.001276230 0.002523734 3 6 0.002717100 -0.001814917 -0.004791187 4 6 -0.003346548 -0.007577453 0.007550029 5 6 -0.003347390 0.007577780 0.007550003 6 6 0.002717211 0.001814459 -0.004791008 7 1 0.006961428 -0.000391968 -0.003527590 8 1 0.006961460 0.000392031 -0.003527507 9 1 -0.000207492 0.008632055 -0.001009558 10 1 -0.000207474 -0.008632018 -0.001009587 11 1 -0.003998389 -0.000774867 -0.004247439 12 1 0.005262692 -0.001199194 -0.002924866 13 1 -0.003998833 0.000774937 -0.004247692 14 1 0.005262470 0.001199014 -0.002924755 15 6 0.018839379 0.000000396 -0.023572743 16 6 -0.012857897 -0.007492670 0.002806277 17 6 -0.012858045 0.007492822 0.002806015 18 1 -0.007525291 0.000000055 -0.000012705 19 1 0.006822923 0.006255492 0.006236210 20 1 0.006822922 -0.006255709 0.006236167 21 1 0.001359489 -0.000000049 0.009529804 22 8 -0.003146244 0.013078015 0.004412058 23 8 -0.003146616 -0.013078253 0.004412636 ------------------------------------------------------------------- Cartesian Forces: Max 0.023572743 RMS 0.006552173 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013073003 RMS 0.003036686 Search for a local minimum. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00363 0.00609 0.01171 0.01258 0.01617 Eigenvalues --- 0.01886 0.01898 0.02726 0.03110 0.03629 Eigenvalues --- 0.03937 0.04346 0.04368 0.04909 0.04954 Eigenvalues --- 0.05167 0.05228 0.05501 0.06858 0.07170 Eigenvalues --- 0.07701 0.07765 0.07850 0.07850 0.08374 Eigenvalues --- 0.08434 0.08737 0.09518 0.10108 0.10365 Eigenvalues --- 0.11510 0.11977 0.12057 0.15986 0.15998 Eigenvalues --- 0.16291 0.18921 0.20784 0.23750 0.24155 Eigenvalues --- 0.25433 0.25782 0.27153 0.27709 0.27811 Eigenvalues --- 0.29938 0.32908 0.32908 0.32943 0.32943 Eigenvalues --- 0.33164 0.33164 0.33287 0.33287 0.33746 Eigenvalues --- 0.33780 0.36126 0.36216 0.36216 0.36263 Eigenvalues --- 0.39138 0.39356 0.50945 RFO step: Lambda=-7.82634266D-03 EMin= 3.62543125D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02388870 RMS(Int)= 0.00060934 Iteration 2 RMS(Cart)= 0.00054957 RMS(Int)= 0.00029794 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00029794 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53607 -0.00450 0.00000 -0.01016 -0.01027 2.52580 R2 2.86804 0.00120 0.00000 0.00202 0.00198 2.87002 R3 2.03745 0.00606 0.00000 0.01639 0.01639 2.05384 R4 2.86804 0.00120 0.00000 0.00202 0.00198 2.87002 R5 2.03745 0.00606 0.00000 0.01639 0.01639 2.05384 R6 2.93057 -0.00018 0.00000 0.00116 0.00108 2.93164 R7 2.09213 -0.00862 0.00000 -0.02560 -0.02560 2.06654 R8 2.93599 -0.00187 0.00000 -0.00679 -0.00667 2.92932 R9 2.91791 0.00366 0.00000 0.01773 0.01749 2.93541 R10 2.08550 -0.00562 0.00000 -0.01650 -0.01650 2.06900 R11 2.08765 -0.00605 0.00000 -0.01781 -0.01781 2.06983 R12 2.93057 -0.00018 0.00000 0.00116 0.00108 2.93164 R13 2.08550 -0.00562 0.00000 -0.01650 -0.01650 2.06900 R14 2.08765 -0.00605 0.00000 -0.01781 -0.01781 2.06983 R15 2.09213 -0.00862 0.00000 -0.02560 -0.02560 2.06654 R16 2.93599 -0.00187 0.00000 -0.00679 -0.00667 2.92932 R17 2.07702 -0.00122 0.00000 -0.00352 -0.00352 2.07350 R18 2.07760 -0.00398 0.00000 -0.01154 -0.01154 2.06606 R19 2.71846 -0.01307 0.00000 -0.03314 -0.03300 2.68546 R20 2.71847 -0.01307 0.00000 -0.03314 -0.03301 2.68546 R21 2.94313 -0.00460 0.00000 -0.01533 -0.01515 2.92798 R22 2.09152 -0.00848 0.00000 -0.02514 -0.02514 2.06637 R23 2.72859 -0.00486 0.00000 -0.01190 -0.01195 2.71664 R24 2.09152 -0.00848 0.00000 -0.02514 -0.02514 2.06637 R25 2.72859 -0.00486 0.00000 -0.01190 -0.01195 2.71664 A1 1.99983 -0.00017 0.00000 -0.00584 -0.00589 1.99393 A2 2.20316 -0.00492 0.00000 -0.02696 -0.02694 2.17622 A3 2.08009 0.00511 0.00000 0.03286 0.03289 2.11297 A4 1.99983 -0.00017 0.00000 -0.00584 -0.00589 1.99393 A5 2.20316 -0.00492 0.00000 -0.02696 -0.02694 2.17622 A6 2.08009 0.00511 0.00000 0.03286 0.03289 2.11297 A7 1.87381 0.00149 0.00000 0.01248 0.01251 1.88632 A8 1.97484 -0.00102 0.00000 -0.01286 -0.01283 1.96201 A9 1.84554 0.00091 0.00000 0.01521 0.01523 1.86078 A10 1.93126 -0.00011 0.00000 0.00327 0.00316 1.93442 A11 1.90731 -0.00100 0.00000 -0.00714 -0.00716 1.90014 A12 1.92787 -0.00021 0.00000 -0.01008 -0.01011 1.91776 A13 1.91980 -0.00144 0.00000 -0.01043 -0.01044 1.90936 A14 1.91145 -0.00081 0.00000 -0.01303 -0.01300 1.89845 A15 1.90689 0.00013 0.00000 -0.00068 -0.00062 1.90627 A16 1.92932 0.00113 0.00000 0.00994 0.00986 1.93918 A17 1.93619 0.00126 0.00000 0.01249 0.01240 1.94859 A18 1.85913 -0.00024 0.00000 0.00176 0.00163 1.86076 A19 1.91981 -0.00144 0.00000 -0.01043 -0.01044 1.90936 A20 1.92932 0.00113 0.00000 0.00994 0.00986 1.93918 A21 1.93619 0.00126 0.00000 0.01249 0.01240 1.94859 A22 1.91145 -0.00081 0.00000 -0.01303 -0.01300 1.89845 A23 1.90689 0.00013 0.00000 -0.00068 -0.00062 1.90627 A24 1.85913 -0.00024 0.00000 0.00176 0.00163 1.86076 A25 1.87381 0.00149 0.00000 0.01248 0.01251 1.88632 A26 1.97484 -0.00102 0.00000 -0.01286 -0.01283 1.96201 A27 1.84554 0.00091 0.00000 0.01521 0.01523 1.86077 A28 1.93126 -0.00011 0.00000 0.00327 0.00316 1.93442 A29 1.90731 -0.00100 0.00000 -0.00714 -0.00716 1.90014 A30 1.92787 -0.00021 0.00000 -0.01008 -0.01011 1.91776 A31 2.01654 -0.00804 0.00000 -0.07557 -0.07550 1.94104 A32 1.91193 0.00109 0.00000 0.00980 0.00965 1.92158 A33 1.91193 0.00109 0.00000 0.00980 0.00965 1.92158 A34 1.87355 0.00158 0.00000 0.02215 0.02146 1.89501 A35 1.87355 0.00158 0.00000 0.02215 0.02146 1.89501 A36 1.87064 0.00351 0.00000 0.01813 0.01788 1.88851 A37 1.91457 0.00026 0.00000 -0.00344 -0.00358 1.91098 A38 1.95110 -0.00290 0.00000 -0.03699 -0.03840 1.91270 A39 1.95073 0.00336 0.00000 0.03611 0.03601 1.98674 A40 1.99175 -0.00099 0.00000 -0.03061 -0.03175 1.96001 A41 1.83640 -0.00156 0.00000 -0.00048 -0.00065 1.83575 A42 1.81445 0.00220 0.00000 0.04222 0.04290 1.85734 A43 1.91457 0.00026 0.00000 -0.00344 -0.00358 1.91098 A44 1.95110 -0.00290 0.00000 -0.03699 -0.03840 1.91270 A45 1.95073 0.00336 0.00000 0.03611 0.03601 1.98674 A46 1.99175 -0.00099 0.00000 -0.03061 -0.03175 1.96001 A47 1.83640 -0.00156 0.00000 -0.00048 -0.00064 1.83575 A48 1.81445 0.00220 0.00000 0.04222 0.04290 1.85734 A49 1.91068 -0.00020 0.00000 -0.00802 -0.00776 1.90292 A50 1.91068 -0.00020 0.00000 -0.00802 -0.00776 1.90292 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.12520 -0.00083 0.00000 -0.00544 -0.00523 -3.13043 D3 3.12519 0.00083 0.00000 0.00544 0.00523 3.13043 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 1.00390 0.00086 0.00000 0.00800 0.00808 1.01198 D6 3.13989 0.00111 0.00000 0.01267 0.01256 -3.13074 D7 -1.03094 0.00086 0.00000 0.00285 0.00262 -1.02832 D8 -2.12254 0.00019 0.00000 0.00355 0.00365 -2.11889 D9 0.01345 0.00044 0.00000 0.00822 0.00813 0.02157 D10 2.12581 0.00019 0.00000 -0.00159 -0.00181 2.12399 D11 -1.00390 -0.00086 0.00000 -0.00800 -0.00808 -1.01198 D12 -3.13989 -0.00111 0.00000 -0.01267 -0.01256 3.13074 D13 1.03094 -0.00086 0.00000 -0.00285 -0.00262 1.02832 D14 2.12255 -0.00019 0.00000 -0.00355 -0.00365 2.11889 D15 -0.01344 -0.00044 0.00000 -0.00822 -0.00813 -0.02157 D16 -2.12580 -0.00019 0.00000 0.00159 0.00181 -2.12399 D17 0.95503 0.00015 0.00000 0.00560 0.00574 0.96077 D18 -1.16868 0.00020 0.00000 0.00837 0.00837 -1.16030 D19 3.08431 0.00087 0.00000 0.01400 0.01404 3.09835 D20 3.11785 -0.00020 0.00000 0.00000 0.00015 3.11800 D21 0.99414 -0.00015 0.00000 0.00277 0.00278 0.99692 D22 -1.03605 0.00052 0.00000 0.00840 0.00845 -1.02761 D23 -1.03878 -0.00120 0.00000 -0.01519 -0.01511 -1.05389 D24 3.12070 -0.00115 0.00000 -0.01243 -0.01248 3.10822 D25 1.09050 -0.00047 0.00000 -0.00679 -0.00681 1.08369 D26 -0.97645 0.00050 0.00000 0.00040 0.00026 -0.97619 D27 1.25108 -0.00280 0.00000 -0.07075 -0.07026 1.18083 D28 -3.00637 0.00026 0.00000 -0.01842 -0.01864 -3.02501 D29 1.03558 0.00223 0.00000 0.01941 0.01932 1.05490 D30 -3.02007 -0.00107 0.00000 -0.05175 -0.05119 -3.07126 D31 -0.99434 0.00198 0.00000 0.00059 0.00043 -0.99391 D32 -3.11901 0.00130 0.00000 0.01228 0.01220 -3.10680 D33 -0.89148 -0.00201 0.00000 -0.05887 -0.05831 -0.94978 D34 1.13425 0.00105 0.00000 -0.00653 -0.00669 1.12757 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 -2.11302 0.00123 0.00000 0.01668 0.01672 -2.09630 D37 2.11179 0.00002 0.00000 0.00039 0.00031 2.11210 D38 2.11302 -0.00123 0.00000 -0.01668 -0.01672 2.09630 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.05838 -0.00120 0.00000 -0.01630 -0.01641 -2.07478 D41 -2.11179 -0.00002 0.00000 -0.00039 -0.00031 -2.11210 D42 2.05837 0.00120 0.00000 0.01630 0.01641 2.07478 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 -0.95503 -0.00015 0.00000 -0.00560 -0.00574 -0.96077 D45 -3.11785 0.00020 0.00000 0.00000 -0.00015 -3.11800 D46 1.03878 0.00120 0.00000 0.01519 0.01512 1.05389 D47 1.16868 -0.00020 0.00000 -0.00837 -0.00838 1.16030 D48 -0.99414 0.00015 0.00000 -0.00277 -0.00279 -0.99692 D49 -3.12070 0.00115 0.00000 0.01243 0.01248 -3.10822 D50 -3.08431 -0.00087 0.00000 -0.01400 -0.01404 -3.09835 D51 1.03605 -0.00052 0.00000 -0.00840 -0.00845 1.02761 D52 -1.09050 0.00047 0.00000 0.00679 0.00682 -1.08369 D53 0.97645 -0.00050 0.00000 -0.00040 -0.00026 0.97620 D54 -1.25108 0.00280 0.00000 0.07076 0.07026 -1.18082 D55 3.00638 -0.00026 0.00000 0.01842 0.01864 3.02501 D56 -1.03558 -0.00223 0.00000 -0.01941 -0.01932 -1.05490 D57 3.02008 0.00107 0.00000 0.05175 0.05119 3.07126 D58 0.99435 -0.00198 0.00000 -0.00059 -0.00043 0.99391 D59 3.11901 -0.00130 0.00000 -0.01229 -0.01220 3.10681 D60 0.89148 0.00201 0.00000 0.05887 0.05831 0.94979 D61 -1.13425 -0.00105 0.00000 0.00653 0.00669 -1.12756 D62 -1.75065 -0.00345 0.00000 -0.02899 -0.02911 -1.77977 D63 2.33045 0.00479 0.00000 0.04377 0.04421 2.37466 D64 0.32234 0.00047 0.00000 -0.00149 -0.00131 0.32103 D65 1.75065 0.00345 0.00000 0.02899 0.02912 1.77977 D66 -2.33045 -0.00479 0.00000 -0.04377 -0.04421 -2.37466 D67 -0.32234 -0.00047 0.00000 0.00149 0.00131 -0.32103 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 2.20466 -0.00444 0.00000 -0.07610 -0.07576 2.12890 D70 -2.10088 -0.00323 0.00000 -0.04070 -0.04053 -2.14141 D71 -2.20466 0.00444 0.00000 0.07610 0.07576 -2.12890 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 1.97765 0.00121 0.00000 0.03540 0.03523 2.01287 D74 2.10087 0.00323 0.00000 0.04070 0.04054 2.14141 D75 -1.97765 -0.00121 0.00000 -0.03540 -0.03523 -2.01288 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 1.88074 0.00143 0.00000 0.01815 0.01822 1.89897 D78 -0.19612 0.00028 0.00000 0.00336 0.00322 -0.19290 D79 -2.29513 0.00108 0.00000 0.01869 0.01953 -2.27560 D80 -1.88074 -0.00143 0.00000 -0.01816 -0.01822 -1.89896 D81 0.19612 -0.00028 0.00000 -0.00336 -0.00322 0.19290 D82 2.29514 -0.00108 0.00000 -0.01869 -0.01953 2.27561 Item Value Threshold Converged? Maximum Force 0.013073 0.000450 NO RMS Force 0.003037 0.000300 NO Maximum Displacement 0.133991 0.001800 NO RMS Displacement 0.023928 0.001200 NO Predicted change in Energy=-4.216639D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.996346 0.797887 -0.006310 2 6 0 -0.996345 -0.538711 -0.006313 3 6 0 -2.224543 -1.162347 0.633375 4 6 0 -2.320992 -0.647093 2.093487 5 6 0 -2.320993 0.906256 2.093491 6 6 0 -2.224545 1.421518 0.633382 7 1 0 -0.199178 1.416426 -0.410250 8 1 0 -0.199177 -1.157247 -0.410258 9 1 0 -2.198669 -2.255299 0.607528 10 1 0 -2.198673 2.514470 0.607541 11 1 0 -1.473095 1.300527 2.663011 12 1 0 -3.226197 1.310278 2.559404 13 1 0 -1.473093 -1.041365 2.663005 14 1 0 -3.226195 -1.051119 2.559398 15 6 0 -5.330794 0.129584 0.968796 16 6 0 -3.449914 -0.645124 -0.162768 17 6 0 -3.449915 0.904298 -0.162765 18 1 0 -5.208114 0.129584 2.059164 19 1 0 -3.431630 -1.060053 -1.174298 20 1 0 -3.431628 1.319230 -1.174294 21 1 0 -6.387864 0.129584 0.689625 22 8 0 -4.714475 -1.021580 0.408036 23 8 0 -4.714477 1.280751 0.408037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336598 0.000000 3 C 2.400038 1.518748 0.000000 4 C 2.872595 2.485075 1.551359 0.000000 5 C 2.485075 2.872595 2.533843 1.553350 0.000000 6 C 1.518748 2.400038 2.583865 2.533843 1.551359 7 H 1.086846 2.149698 3.441123 3.876713 3.321309 8 H 2.149698 1.086846 2.278443 3.321309 3.876714 9 H 3.338311 2.183817 1.093563 2.193025 3.495494 10 H 2.183818 3.338311 3.676998 3.495494 2.193025 11 H 2.757755 3.276489 3.278695 2.199207 1.094867 12 H 3.437684 3.869613 3.290406 2.206304 1.095309 13 H 3.276488 2.757754 2.167651 1.094867 2.199207 14 H 3.869613 3.437683 2.173762 1.095309 2.206304 15 C 4.492761 4.492762 3.380886 3.305611 3.305610 16 C 2.850747 2.460855 1.550128 2.522925 2.961747 17 C 2.460854 2.850747 2.531086 2.961748 2.522926 18 H 4.738333 4.738335 3.550163 2.989963 2.989960 19 H 3.278223 2.750746 2.176053 3.475985 3.972195 20 H 2.750743 3.278220 3.298931 3.972194 3.475985 21 H 5.477173 5.477173 4.359529 4.371899 4.371898 22 O 4.160124 3.772180 2.504067 2.951227 3.505148 23 O 3.772180 4.160124 3.495608 3.505153 2.951231 6 7 8 9 10 6 C 0.000000 7 H 2.278443 0.000000 8 H 3.441123 2.573673 0.000000 9 H 3.676998 4.302952 2.497914 0.000000 10 H 1.093563 2.497914 4.302952 4.769768 0.000000 11 H 2.167651 3.328849 4.136242 4.170775 2.495011 12 H 2.173762 4.241810 4.906161 4.192728 2.513096 13 H 3.278695 4.136241 3.328849 2.495011 4.170774 14 H 3.290406 4.906161 4.241810 2.513096 4.192728 15 C 3.380884 5.467285 5.467286 3.953275 3.953273 16 C 2.531086 3.857269 3.300123 2.179823 3.484539 17 C 1.550128 3.300123 3.857268 3.484540 2.179823 18 H 3.550159 5.730917 5.730919 4.105079 4.105073 19 H 3.298933 4.143122 3.322944 2.474613 4.179993 20 H 2.176052 3.322941 4.143118 4.179992 2.474613 21 H 4.359527 6.416036 6.416036 4.821178 4.821176 22 O 3.495606 5.196284 4.590852 2.809116 4.344273 23 O 2.504068 4.590852 5.196285 4.344276 2.809116 11 12 13 14 15 11 H 0.000000 12 H 1.756188 0.000000 13 H 2.341892 2.935018 0.000000 14 H 2.935018 2.361397 1.756188 0.000000 15 C 4.373021 2.890225 4.373022 2.890227 0.000000 16 C 3.959596 3.359147 3.471285 2.761352 2.327728 17 C 3.471285 2.761353 3.959596 3.359148 2.327728 18 H 3.960568 2.360566 3.960571 2.360571 1.097248 19 H 4.912549 4.427325 4.308261 3.739354 3.100792 20 H 4.308260 3.739356 4.912548 4.427325 3.100794 21 H 5.424049 3.858270 5.424050 3.858271 1.093313 22 O 4.580790 3.504414 3.948649 2.616143 1.421085 23 O 3.948652 2.616148 4.580794 3.504419 1.421085 16 17 18 19 20 16 C 0.000000 17 C 1.549422 0.000000 18 H 2.937418 2.937416 0.000000 19 H 1.093478 2.209572 3.876392 0.000000 20 H 2.209572 1.093478 3.876391 2.379283 0.000000 21 H 3.155677 3.155677 1.807608 3.691715 3.691718 22 O 1.437585 2.373591 2.072459 2.037389 3.103040 23 O 2.373591 1.437584 2.072459 3.103038 2.037388 21 22 23 21 H 0.000000 22 O 2.050537 0.000000 23 O 2.050537 2.302332 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.027565 0.668302 -0.668592 2 6 0 2.027566 -0.668296 -0.668596 3 6 0 0.799493 -1.291932 -0.028665 4 6 0 0.703332 -0.776678 1.431465 5 6 0 0.703331 0.776671 1.431469 6 6 0 0.799491 1.291933 -0.028659 7 1 0 2.824652 1.286841 -1.072690 8 1 0 2.824654 -1.286832 -1.072698 9 1 0 0.825362 -2.384884 -0.054518 10 1 0 0.825358 2.384884 -0.054505 11 1 0 1.551341 1.170942 2.000822 12 1 0 -0.201781 1.180693 1.897561 13 1 0 1.551343 -1.170950 2.000816 14 1 0 -0.201779 -1.180704 1.897555 15 6 0 -2.306691 -0.000001 0.307368 16 6 0 -0.426035 -0.774710 -0.824567 17 6 0 -0.426035 0.774713 -0.824564 18 1 0 -2.183796 -0.000001 1.397712 19 1 0 -0.407950 -1.189638 -1.836101 20 1 0 -0.407948 1.189645 -1.836096 21 1 0 -3.363816 -0.000001 0.028405 22 8 0 -1.690483 -1.151166 -0.253514 23 8 0 -1.690485 1.151166 -0.253513 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0131632 1.1749395 1.0760673 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 675.8555584139 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 7.28D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex2\ex2_exo_productoftest5_IRC_B3LYP+pop_test1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000239 0.000000 Ang= 0.03 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757868. 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) = -500.584500910 A.U. after 11 cycles NFock= 11 Conv=0.46D-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 -0.002328542 0.003869902 0.000502058 2 6 -0.002328602 -0.003869885 0.000501995 3 6 0.000834736 -0.000363445 -0.001031974 4 6 0.000472611 -0.000858353 0.001442287 5 6 0.000472492 0.000858422 0.001442249 6 6 0.000834763 0.000363410 -0.001031919 7 1 0.000590832 -0.000879183 -0.000153414 8 1 0.000590869 0.000879187 -0.000153385 9 1 -0.000144148 -0.000327485 0.000208316 10 1 -0.000144131 0.000327515 0.000208315 11 1 0.000094538 -0.000524148 0.000124921 12 1 -0.000188344 -0.000445510 -0.000569205 13 1 0.000094505 0.000524122 0.000124929 14 1 -0.000188380 0.000445468 -0.000569176 15 6 0.008416905 0.000000210 -0.007940819 16 6 -0.004609357 -0.002809263 0.001425023 17 6 -0.004609243 0.002809312 0.001424860 18 1 -0.001886858 -0.000000019 0.002512851 19 1 0.000669926 0.000472301 -0.000637269 20 1 0.000669872 -0.000472332 -0.000637257 21 1 -0.002141611 -0.000000058 0.001959255 22 8 0.002413570 0.005051454 0.000423600 23 8 0.002413596 -0.005051623 0.000423758 ------------------------------------------------------------------- Cartesian Forces: Max 0.008416905 RMS 0.002204265 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005127508 RMS 0.000931853 Search for a local minimum. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.33D-03 DEPred=-4.22D-03 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 2.89D-01 DXNew= 5.0454D-01 8.6832D-01 Trust test= 1.03D+00 RLast= 2.89D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00365 0.00615 0.01137 0.01260 0.01607 Eigenvalues --- 0.01845 0.01948 0.02881 0.03129 0.03601 Eigenvalues --- 0.04164 0.04407 0.04477 0.04914 0.04915 Eigenvalues --- 0.05176 0.05198 0.05457 0.06579 0.06940 Eigenvalues --- 0.07474 0.07643 0.07770 0.07806 0.08189 Eigenvalues --- 0.08430 0.08832 0.09162 0.10045 0.10241 Eigenvalues --- 0.11750 0.12066 0.12163 0.15552 0.15994 Eigenvalues --- 0.16328 0.19021 0.20795 0.23705 0.24197 Eigenvalues --- 0.25248 0.25771 0.27148 0.27756 0.27797 Eigenvalues --- 0.29964 0.32051 0.32908 0.32926 0.32943 Eigenvalues --- 0.33113 0.33164 0.33251 0.33287 0.33747 Eigenvalues --- 0.34365 0.35008 0.36123 0.36216 0.36264 Eigenvalues --- 0.39357 0.39443 0.51661 RFO step: Lambda=-5.93782059D-04 EMin= 3.65388147D-03 Quartic linear search produced a step of 0.10675. Iteration 1 RMS(Cart)= 0.00900465 RMS(Int)= 0.00009110 Iteration 2 RMS(Cart)= 0.00007519 RMS(Int)= 0.00004051 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004051 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52580 0.00265 -0.00110 0.00540 0.00430 2.53010 R2 2.87002 -0.00169 0.00021 -0.00623 -0.00602 2.86400 R3 2.05384 -0.00001 0.00175 -0.00054 0.00121 2.05505 R4 2.87002 -0.00169 0.00021 -0.00623 -0.00602 2.86400 R5 2.05384 -0.00001 0.00175 -0.00054 0.00121 2.05505 R6 2.93164 0.00114 0.00012 0.00429 0.00439 2.93604 R7 2.06654 0.00032 -0.00273 0.00188 -0.00086 2.06568 R8 2.92932 -0.00014 -0.00071 -0.00006 -0.00075 2.92856 R9 2.93541 0.00056 0.00187 0.00093 0.00276 2.93816 R10 2.06900 -0.00005 -0.00176 0.00035 -0.00141 2.06759 R11 2.06983 -0.00025 -0.00190 -0.00027 -0.00218 2.06766 R12 2.93164 0.00114 0.00012 0.00429 0.00439 2.93604 R13 2.06900 -0.00005 -0.00176 0.00035 -0.00141 2.06759 R14 2.06983 -0.00025 -0.00190 -0.00028 -0.00218 2.06766 R15 2.06654 0.00032 -0.00273 0.00188 -0.00086 2.06568 R16 2.92932 -0.00014 -0.00071 -0.00006 -0.00075 2.92856 R17 2.07350 0.00229 -0.00038 0.00759 0.00721 2.08071 R18 2.06606 0.00157 -0.00123 0.00550 0.00427 2.07033 R19 2.68546 -0.00402 -0.00352 -0.01164 -0.01512 2.67034 R20 2.68546 -0.00402 -0.00352 -0.01164 -0.01512 2.67034 R21 2.92798 0.00059 -0.00162 0.00650 0.00487 2.93286 R22 2.06637 0.00042 -0.00268 0.00220 -0.00048 2.06589 R23 2.71664 -0.00513 -0.00128 -0.01364 -0.01493 2.70171 R24 2.06637 0.00042 -0.00268 0.00220 -0.00048 2.06589 R25 2.71664 -0.00513 -0.00128 -0.01364 -0.01493 2.70171 A1 1.99393 0.00013 -0.00063 0.00297 0.00233 1.99627 A2 2.17622 -0.00116 -0.00288 -0.00799 -0.01087 2.16535 A3 2.11297 0.00102 0.00351 0.00496 0.00847 2.12144 A4 1.99393 0.00013 -0.00063 0.00297 0.00233 1.99627 A5 2.17622 -0.00116 -0.00288 -0.00799 -0.01087 2.16535 A6 2.11297 0.00102 0.00351 0.00496 0.00847 2.12144 A7 1.88632 0.00005 0.00134 -0.00058 0.00075 1.88707 A8 1.96201 0.00033 -0.00137 0.00448 0.00312 1.96512 A9 1.86078 -0.00064 0.00163 -0.00655 -0.00494 1.85584 A10 1.93442 -0.00006 0.00034 -0.00007 0.00024 1.93466 A11 1.90014 0.00006 -0.00076 -0.00001 -0.00077 1.89937 A12 1.91776 0.00023 -0.00108 0.00237 0.00130 1.91905 A13 1.90936 0.00012 -0.00111 0.00218 0.00106 1.91042 A14 1.89845 0.00036 -0.00139 0.00611 0.00472 1.90318 A15 1.90627 -0.00025 -0.00007 -0.00452 -0.00459 1.90168 A16 1.93918 -0.00031 0.00105 -0.00282 -0.00179 1.93739 A17 1.94859 -0.00018 0.00132 -0.00541 -0.00410 1.94448 A18 1.86076 0.00028 0.00017 0.00471 0.00487 1.86564 A19 1.90936 0.00012 -0.00111 0.00218 0.00106 1.91042 A20 1.93918 -0.00031 0.00105 -0.00282 -0.00179 1.93739 A21 1.94859 -0.00018 0.00132 -0.00541 -0.00410 1.94448 A22 1.89845 0.00036 -0.00139 0.00611 0.00472 1.90318 A23 1.90627 -0.00025 -0.00007 -0.00452 -0.00459 1.90168 A24 1.86076 0.00028 0.00017 0.00471 0.00488 1.86564 A25 1.88632 0.00005 0.00134 -0.00058 0.00075 1.88707 A26 1.96201 0.00033 -0.00137 0.00448 0.00312 1.96512 A27 1.86077 -0.00064 0.00163 -0.00655 -0.00493 1.85584 A28 1.93442 -0.00006 0.00034 -0.00007 0.00024 1.93466 A29 1.90014 0.00006 -0.00076 -0.00001 -0.00077 1.89938 A30 1.91776 0.00023 -0.00108 0.00237 0.00130 1.91905 A31 1.94104 -0.00226 -0.00806 -0.02229 -0.03033 1.91071 A32 1.92158 0.00034 0.00103 0.00508 0.00606 1.92764 A33 1.92158 0.00034 0.00103 0.00508 0.00606 1.92764 A34 1.89501 0.00030 0.00229 0.00483 0.00698 1.90199 A35 1.89501 0.00030 0.00229 0.00483 0.00698 1.90198 A36 1.88851 0.00106 0.00191 0.00311 0.00494 1.89346 A37 1.91098 0.00026 -0.00038 0.00169 0.00130 1.91228 A38 1.91270 0.00002 -0.00410 0.00246 -0.00180 1.91089 A39 1.98674 -0.00028 0.00384 -0.00721 -0.00337 1.98337 A40 1.96001 -0.00020 -0.00339 -0.00304 -0.00654 1.95347 A41 1.83575 -0.00052 -0.00007 -0.00254 -0.00265 1.83310 A42 1.85734 0.00069 0.00458 0.00832 0.01299 1.87033 A43 1.91098 0.00026 -0.00038 0.00169 0.00130 1.91228 A44 1.91270 0.00002 -0.00410 0.00247 -0.00180 1.91089 A45 1.98674 -0.00028 0.00384 -0.00721 -0.00337 1.98337 A46 1.96001 -0.00020 -0.00339 -0.00304 -0.00654 1.95347 A47 1.83575 -0.00052 -0.00007 -0.00254 -0.00265 1.83310 A48 1.85734 0.00069 0.00458 0.00832 0.01299 1.87033 A49 1.90292 -0.00003 -0.00083 -0.00117 -0.00196 1.90096 A50 1.90292 -0.00003 -0.00083 -0.00117 -0.00196 1.90096 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.13043 0.00015 -0.00056 0.00632 0.00574 -3.12469 D3 3.13043 -0.00015 0.00056 -0.00632 -0.00574 3.12469 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 1.01198 -0.00027 0.00086 -0.00434 -0.00347 1.00851 D6 -3.13074 -0.00010 0.00134 -0.00192 -0.00060 -3.13134 D7 -1.02832 -0.00004 0.00028 -0.00065 -0.00041 -1.02873 D8 -2.11889 -0.00011 0.00039 0.00182 0.00224 -2.11665 D9 0.02157 0.00006 0.00087 0.00424 0.00511 0.02668 D10 2.12399 0.00013 -0.00019 0.00551 0.00530 2.12929 D11 -1.01198 0.00027 -0.00086 0.00434 0.00347 -1.00851 D12 3.13074 0.00010 -0.00134 0.00192 0.00060 3.13134 D13 1.02832 0.00004 -0.00028 0.00065 0.00041 1.02873 D14 2.11889 0.00011 -0.00039 -0.00182 -0.00224 2.11665 D15 -0.02157 -0.00006 -0.00087 -0.00424 -0.00511 -0.02668 D16 -2.12399 -0.00013 0.00019 -0.00551 -0.00530 -2.12929 D17 0.96077 -0.00027 0.00061 -0.00470 -0.00408 0.95670 D18 -1.16030 -0.00019 0.00089 -0.00637 -0.00549 -1.16579 D19 3.09835 -0.00058 0.00150 -0.01289 -0.01139 3.08697 D20 3.11800 0.00013 0.00002 0.00045 0.00048 3.11848 D21 0.99692 0.00022 0.00030 -0.00122 -0.00093 0.99600 D22 -1.02761 -0.00018 0.00090 -0.00774 -0.00683 -1.03443 D23 -1.05389 0.00043 -0.00161 0.00335 0.00174 -1.05215 D24 3.10822 0.00051 -0.00133 0.00167 0.00033 3.10855 D25 1.08369 0.00011 -0.00073 -0.00484 -0.00557 1.07812 D26 -0.97619 -0.00008 0.00003 0.00051 0.00051 -0.97568 D27 1.18083 -0.00014 -0.00750 -0.00054 -0.00799 1.17284 D28 -3.02501 0.00057 -0.00199 0.00708 0.00508 -3.01993 D29 1.05490 -0.00034 0.00206 -0.00365 -0.00159 1.05331 D30 -3.07126 -0.00040 -0.00546 -0.00470 -0.01009 -3.08135 D31 -0.99391 0.00032 0.00005 0.00292 0.00297 -0.99094 D32 -3.10680 -0.00023 0.00130 -0.00226 -0.00098 -3.10778 D33 -0.94978 -0.00029 -0.00622 -0.00331 -0.00948 -0.95926 D34 1.12757 0.00043 -0.00071 0.00431 0.00359 1.13115 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 -2.09630 -0.00033 0.00178 -0.00723 -0.00543 -2.10174 D37 2.11210 -0.00036 0.00003 -0.00772 -0.00769 2.10440 D38 2.09630 0.00033 -0.00178 0.00723 0.00544 2.10174 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.07478 -0.00003 -0.00175 -0.00050 -0.00226 -2.07704 D41 -2.11210 0.00036 -0.00003 0.00772 0.00769 -2.10440 D42 2.07478 0.00003 0.00175 0.00050 0.00226 2.07704 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 -0.96077 0.00027 -0.00061 0.00470 0.00408 -0.95670 D45 -3.11800 -0.00013 -0.00002 -0.00045 -0.00048 -3.11848 D46 1.05389 -0.00043 0.00161 -0.00335 -0.00174 1.05215 D47 1.16030 0.00019 -0.00089 0.00637 0.00548 1.16579 D48 -0.99692 -0.00022 -0.00030 0.00122 0.00093 -0.99600 D49 -3.10822 -0.00051 0.00133 -0.00167 -0.00033 -3.10855 D50 -3.09835 0.00058 -0.00150 0.01289 0.01139 -3.08697 D51 1.02761 0.00018 -0.00090 0.00774 0.00683 1.03443 D52 -1.08369 -0.00011 0.00073 0.00484 0.00557 -1.07812 D53 0.97620 0.00008 -0.00003 -0.00051 -0.00051 0.97568 D54 -1.18082 0.00014 0.00750 0.00054 0.00798 -1.17284 D55 3.02501 -0.00057 0.00199 -0.00708 -0.00508 3.01993 D56 -1.05490 0.00034 -0.00206 0.00365 0.00159 -1.05331 D57 3.07126 0.00040 0.00546 0.00470 0.01009 3.08136 D58 0.99391 -0.00032 -0.00005 -0.00292 -0.00297 0.99094 D59 3.10681 0.00023 -0.00130 0.00226 0.00098 3.10778 D60 0.94979 0.00029 0.00622 0.00331 0.00947 0.95926 D61 -1.12756 -0.00043 0.00071 -0.00431 -0.00359 -1.13115 D62 -1.77977 -0.00102 -0.00311 0.00104 -0.00211 -1.78188 D63 2.37466 0.00137 0.00472 0.02229 0.02710 2.40176 D64 0.32103 0.00025 -0.00014 0.01219 0.01210 0.33312 D65 1.77977 0.00102 0.00311 -0.00104 0.00211 1.78187 D66 -2.37466 -0.00137 -0.00472 -0.02229 -0.02710 -2.40176 D67 -0.32103 -0.00025 0.00014 -0.01219 -0.01210 -0.33312 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 2.12890 0.00008 -0.00809 0.00229 -0.00576 2.12314 D70 -2.14141 0.00050 -0.00433 0.00919 0.00488 -2.13653 D71 -2.12890 -0.00008 0.00809 -0.00228 0.00576 -2.12314 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 2.01287 0.00042 0.00376 0.00691 0.01065 2.02352 D74 2.14141 -0.00050 0.00433 -0.00919 -0.00488 2.13653 D75 -2.01288 -0.00042 -0.00376 -0.00691 -0.01064 -2.02352 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 1.89897 -0.00016 0.00195 -0.01029 -0.00832 1.89065 D78 -0.19290 0.00002 0.00034 -0.00661 -0.00626 -0.19916 D79 -2.27560 0.00018 0.00208 -0.00584 -0.00364 -2.27924 D80 -1.89896 0.00016 -0.00195 0.01029 0.00831 -1.89065 D81 0.19290 -0.00002 -0.00034 0.00661 0.00626 0.19916 D82 2.27561 -0.00018 -0.00208 0.00584 0.00364 2.27925 Item Value Threshold Converged? Maximum Force 0.005128 0.000450 NO RMS Force 0.000932 0.000300 NO Maximum Displacement 0.059948 0.001800 NO RMS Displacement 0.009019 0.001200 NO Predicted change in Energy=-3.421732D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.004186 0.799024 -0.007351 2 6 0 -1.004186 -0.539848 -0.007355 3 6 0 -2.227594 -1.165397 0.632090 4 6 0 -2.326957 -0.647822 2.093656 5 6 0 -2.326958 0.906986 2.093660 6 6 0 -2.227595 1.424568 0.632097 7 1 0 -0.198857 1.408171 -0.411094 8 1 0 -0.198855 -1.148992 -0.411101 9 1 0 -2.202237 -2.257928 0.607163 10 1 0 -2.202239 2.517100 0.607176 11 1 0 -1.483266 1.299161 2.669404 12 1 0 -3.237113 1.306407 2.551109 13 1 0 -1.483264 -1.040000 2.669398 14 1 0 -3.237112 -1.047247 2.551103 15 6 0 -5.310019 0.129584 0.969136 16 6 0 -3.450170 -0.646414 -0.166423 17 6 0 -3.450171 0.905588 -0.166419 18 1 0 -5.187212 0.129583 2.063330 19 1 0 -3.423562 -1.054622 -1.180226 20 1 0 -3.423562 1.313801 -1.180221 21 1 0 -6.377203 0.129584 0.721348 22 8 0 -4.707267 -1.017142 0.404769 23 8 0 -4.707269 1.276312 0.404772 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338872 0.000000 3 C 2.400950 1.515562 0.000000 4 C 2.873555 2.485081 1.553683 0.000000 5 C 2.485081 2.873555 2.537879 1.554808 0.000000 6 C 1.515562 2.400950 2.589965 2.537879 1.553683 7 H 1.087485 2.146238 3.439078 3.876815 3.324725 8 H 2.146238 1.087485 2.281293 3.324725 3.876815 9 H 3.340346 2.182833 1.093110 2.194917 3.498844 10 H 2.182833 3.340346 3.682668 3.498844 2.194917 11 H 2.764901 3.282760 3.283096 2.198646 1.094120 12 H 3.433529 3.865276 3.288096 2.203783 1.094157 13 H 3.282760 2.764900 2.172642 1.094120 2.198646 14 H 3.865276 3.433529 2.171565 1.094157 2.203783 15 C 4.465632 4.465632 3.360345 3.281397 3.281396 16 C 2.845599 2.453467 1.549729 2.523800 2.963551 17 C 2.453467 2.845598 2.534026 2.963551 2.523801 18 H 4.715249 4.715250 3.533378 2.964176 2.964175 19 H 3.265734 2.737518 2.174190 3.476541 3.970992 20 H 2.737516 3.265733 3.295638 3.970992 3.476541 21 H 5.463375 5.463375 4.347896 4.346503 4.346502 22 O 4.145010 3.756391 2.494481 2.941873 3.495782 23 O 3.756391 4.145011 3.487464 3.495785 2.941875 6 7 8 9 10 6 C 0.000000 7 H 2.281293 0.000000 8 H 3.439078 2.557163 0.000000 9 H 3.682668 4.300077 2.506020 0.000000 10 H 1.093110 2.506021 4.300077 4.775028 0.000000 11 H 2.172643 3.339320 4.139164 4.174044 2.500617 12 H 2.171566 4.244527 4.902518 4.189795 2.513089 13 H 3.283096 4.139163 3.339320 2.500617 4.174044 14 H 3.288096 4.902518 4.244527 2.513089 4.189795 15 C 3.360344 5.446448 5.446448 3.935676 3.935675 16 C 2.534026 3.853858 3.299015 2.180081 3.487636 17 C 1.549729 3.299015 3.853858 3.487636 2.180081 18 H 3.533376 5.713252 5.713253 4.090319 4.090316 19 H 3.295639 4.129848 3.316503 2.476760 4.176558 20 H 2.174189 3.316502 4.129846 4.176557 2.476760 21 H 4.347895 6.410084 6.410084 4.810779 4.810778 22 O 3.487463 5.183970 4.583537 2.802801 4.336703 23 O 2.494482 4.583537 5.183970 4.336705 2.802801 11 12 13 14 15 11 H 0.000000 12 H 1.757847 0.000000 13 H 2.339161 2.931826 0.000000 14 H 2.931826 2.353654 1.757847 0.000000 15 C 4.347742 2.860855 4.347743 2.860856 0.000000 16 C 3.961804 3.353190 3.473544 2.755178 2.313158 17 C 3.473545 2.755179 3.961804 3.353190 2.313158 18 H 3.931216 2.329320 3.931218 2.329322 1.101064 19 H 4.911691 4.419512 4.310983 3.735992 3.095290 20 H 4.310983 3.735993 4.911690 4.419512 3.095290 21 H 5.395689 3.820092 5.395689 3.820093 1.095574 22 O 4.570342 3.488124 3.939958 2.601733 1.413081 23 O 3.939959 2.601736 4.570344 3.488127 1.413081 16 17 18 19 20 16 C 0.000000 17 C 1.552002 0.000000 18 H 2.931089 2.931088 0.000000 19 H 1.093224 2.207020 3.877300 0.000000 20 H 2.207020 1.093224 3.877300 2.368423 0.000000 21 H 3.155603 3.155603 1.793598 3.707064 3.707065 22 O 1.429683 2.367158 2.072715 2.039979 3.097319 23 O 2.367158 1.429682 2.072715 3.097318 2.039978 21 22 23 21 H 0.000000 22 O 2.050338 0.000000 23 O 2.050338 2.293454 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.020113 0.669437 -0.665967 2 6 0 2.020114 -0.669434 -0.665969 3 6 0 0.796065 -1.294982 -0.027749 4 6 0 0.695240 -0.777406 1.433717 5 6 0 0.695239 0.777402 1.433719 6 6 0 0.796065 1.294982 -0.027745 7 1 0 2.825847 1.278584 -1.068904 8 1 0 2.825847 -1.278579 -1.068908 9 1 0 0.821447 -2.387514 -0.052649 10 1 0 0.821446 2.387514 -0.052642 11 1 0 1.538354 1.169578 2.010307 12 1 0 -0.215374 1.176824 1.890256 13 1 0 1.538355 -1.169583 2.010303 14 1 0 -0.215373 -1.176830 1.890252 15 6 0 -2.286695 0.000000 0.306209 16 6 0 -0.425711 -0.776000 -0.827486 17 6 0 -0.425711 0.776002 -0.827484 18 1 0 -2.164984 -0.000001 1.400525 19 1 0 -0.398088 -1.184210 -1.841261 20 1 0 -0.398087 1.184213 -1.841259 21 1 0 -3.353631 -0.000001 0.057353 22 8 0 -1.683379 -1.146727 -0.257552 23 8 0 -1.683380 1.146727 -0.257552 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0115867 1.1830373 1.0837465 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 677.1239193034 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 7.21D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex2\ex2_exo_productoftest5_IRC_B3LYP+pop_test1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000766 0.000000 Ang= 0.09 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757868. 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) = -500.584850346 A.U. after 10 cycles NFock= 10 Conv=0.37D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000028350 0.001067835 0.000234220 2 6 0.000028353 -0.001067844 0.000234204 3 6 0.001113485 0.000597453 -0.000404189 4 6 0.000142726 0.000258198 -0.000122146 5 6 0.000142769 -0.000258203 -0.000122135 6 6 0.001113456 -0.000597413 -0.000404205 7 1 -0.000190482 -0.000434090 0.000045733 8 1 -0.000190477 0.000434089 0.000045735 9 1 -0.000149147 -0.000605328 0.000171562 10 1 -0.000149144 0.000605323 0.000171565 11 1 0.000318223 -0.000007910 0.000063077 12 1 -0.000331399 0.000113758 0.000194128 13 1 0.000318250 0.000007897 0.000063103 14 1 -0.000331383 -0.000113755 0.000194127 15 6 -0.000286583 0.000000062 -0.000574763 16 6 -0.000812320 -0.001275284 0.000982092 17 6 -0.000812271 0.001275246 0.000982052 18 1 0.000040349 0.000000007 0.000821365 19 1 -0.000138624 -0.000282552 -0.000624587 20 1 -0.000138651 0.000282555 -0.000624590 21 1 -0.000830773 -0.000000007 0.000007042 22 8 0.000557655 0.001251998 -0.000666744 23 8 0.000557637 -0.001252035 -0.000666645 ------------------------------------------------------------------- Cartesian Forces: Max 0.001275284 RMS 0.000562627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000837438 RMS 0.000282587 Search for a local minimum. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.49D-04 DEPred=-3.42D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 8.53D-02 DXNew= 8.4853D-01 2.5577D-01 Trust test= 1.02D+00 RLast= 8.53D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00365 0.00615 0.01128 0.01279 0.01609 Eigenvalues --- 0.01831 0.01970 0.02799 0.03131 0.03616 Eigenvalues --- 0.04183 0.04407 0.04465 0.04929 0.04972 Eigenvalues --- 0.05200 0.05205 0.05546 0.06555 0.06885 Eigenvalues --- 0.07451 0.07645 0.07760 0.07798 0.08198 Eigenvalues --- 0.08459 0.08769 0.08871 0.10194 0.10269 Eigenvalues --- 0.11830 0.12032 0.12238 0.14978 0.15985 Eigenvalues --- 0.16309 0.19024 0.20785 0.23682 0.24191 Eigenvalues --- 0.25476 0.25780 0.27286 0.27763 0.27809 Eigenvalues --- 0.30075 0.32624 0.32908 0.32942 0.32943 Eigenvalues --- 0.33115 0.33164 0.33255 0.33287 0.33742 Eigenvalues --- 0.34295 0.35731 0.36086 0.36216 0.36751 Eigenvalues --- 0.38153 0.39337 0.51236 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.65204080D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.02799 -0.02799 Iteration 1 RMS(Cart)= 0.00484985 RMS(Int)= 0.00000772 Iteration 2 RMS(Cart)= 0.00001030 RMS(Int)= 0.00000096 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000096 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53010 0.00053 0.00012 0.00128 0.00140 2.53151 R2 2.86400 -0.00029 -0.00017 -0.00111 -0.00128 2.86272 R3 2.05505 -0.00040 0.00003 -0.00093 -0.00090 2.05415 R4 2.86400 -0.00029 -0.00017 -0.00111 -0.00128 2.86272 R5 2.05505 -0.00040 0.00003 -0.00093 -0.00090 2.05415 R6 2.93604 0.00016 0.00012 0.00071 0.00083 2.93687 R7 2.06568 0.00060 -0.00002 0.00159 0.00157 2.06725 R8 2.92856 0.00083 -0.00002 0.00297 0.00295 2.93151 R9 2.93816 -0.00005 0.00008 -0.00016 -0.00008 2.93808 R10 2.06759 0.00028 -0.00004 0.00063 0.00059 2.06818 R11 2.06766 0.00040 -0.00006 0.00097 0.00091 2.06856 R12 2.93604 0.00016 0.00012 0.00071 0.00083 2.93687 R13 2.06759 0.00028 -0.00004 0.00063 0.00059 2.06818 R14 2.06766 0.00040 -0.00006 0.00097 0.00091 2.06856 R15 2.06568 0.00060 -0.00002 0.00159 0.00157 2.06725 R16 2.92856 0.00083 -0.00002 0.00297 0.00294 2.93151 R17 2.08071 0.00082 0.00020 0.00281 0.00301 2.08372 R18 2.07033 0.00081 0.00012 0.00256 0.00268 2.07301 R19 2.67034 -0.00014 -0.00042 -0.00139 -0.00181 2.66853 R20 2.67034 -0.00015 -0.00042 -0.00139 -0.00181 2.66853 R21 2.93286 0.00083 0.00014 0.00309 0.00322 2.93608 R22 2.06589 0.00068 -0.00001 0.00187 0.00186 2.06775 R23 2.70171 -0.00042 -0.00042 -0.00197 -0.00239 2.69932 R24 2.06589 0.00068 -0.00001 0.00187 0.00186 2.06775 R25 2.70171 -0.00042 -0.00042 -0.00197 -0.00239 2.69932 A1 1.99627 0.00005 0.00007 0.00038 0.00044 1.99671 A2 2.16535 -0.00029 -0.00030 -0.00258 -0.00289 2.16247 A3 2.12144 0.00023 0.00024 0.00222 0.00246 2.12390 A4 1.99627 0.00005 0.00007 0.00038 0.00044 1.99671 A5 2.16535 -0.00029 -0.00030 -0.00258 -0.00289 2.16247 A6 2.12144 0.00023 0.00024 0.00222 0.00246 2.12390 A7 1.88707 -0.00026 0.00002 -0.00168 -0.00166 1.88542 A8 1.96512 0.00014 0.00009 0.00200 0.00208 1.96721 A9 1.85584 0.00005 -0.00014 0.00009 -0.00005 1.85579 A10 1.93466 -0.00004 0.00001 -0.00143 -0.00143 1.93323 A11 1.89937 0.00022 -0.00002 0.00141 0.00139 1.90076 A12 1.91905 -0.00011 0.00004 -0.00032 -0.00028 1.91877 A13 1.91042 0.00009 0.00003 0.00037 0.00039 1.91081 A14 1.90318 -0.00006 0.00013 -0.00095 -0.00082 1.90236 A15 1.90168 0.00003 -0.00013 0.00081 0.00068 1.90236 A16 1.93739 -0.00005 -0.00005 -0.00154 -0.00159 1.93580 A17 1.94448 -0.00007 -0.00011 0.00031 0.00019 1.94468 A18 1.86564 0.00006 0.00014 0.00102 0.00116 1.86680 A19 1.91042 0.00009 0.00003 0.00037 0.00039 1.91081 A20 1.93739 -0.00005 -0.00005 -0.00154 -0.00159 1.93580 A21 1.94448 -0.00007 -0.00011 0.00031 0.00019 1.94468 A22 1.90318 -0.00006 0.00013 -0.00095 -0.00082 1.90236 A23 1.90168 0.00003 -0.00013 0.00081 0.00068 1.90236 A24 1.86564 0.00006 0.00014 0.00102 0.00116 1.86680 A25 1.88707 -0.00026 0.00002 -0.00168 -0.00166 1.88542 A26 1.96512 0.00014 0.00009 0.00200 0.00208 1.96721 A27 1.85584 0.00005 -0.00014 0.00009 -0.00005 1.85579 A28 1.93466 -0.00004 0.00001 -0.00143 -0.00143 1.93323 A29 1.89938 0.00022 -0.00002 0.00141 0.00139 1.90076 A30 1.91905 -0.00011 0.00004 -0.00032 -0.00028 1.91877 A31 1.91071 -0.00013 -0.00085 -0.00282 -0.00366 1.90704 A32 1.92764 0.00015 0.00017 0.00036 0.00053 1.92817 A33 1.92764 0.00015 0.00017 0.00036 0.00053 1.92817 A34 1.90199 0.00033 0.00020 0.00259 0.00278 1.90477 A35 1.90198 0.00033 0.00020 0.00259 0.00278 1.90477 A36 1.89346 -0.00081 0.00014 -0.00299 -0.00285 1.89060 A37 1.91228 -0.00015 0.00004 -0.00050 -0.00046 1.91182 A38 1.91089 -0.00011 -0.00005 -0.00089 -0.00095 1.90995 A39 1.98337 0.00070 -0.00009 0.00579 0.00570 1.98907 A40 1.95347 0.00017 -0.00018 -0.00119 -0.00137 1.95210 A41 1.83310 -0.00041 -0.00007 -0.00172 -0.00180 1.83130 A42 1.87033 -0.00020 0.00036 -0.00150 -0.00114 1.86919 A43 1.91228 -0.00015 0.00004 -0.00050 -0.00046 1.91182 A44 1.91089 -0.00011 -0.00005 -0.00089 -0.00095 1.90995 A45 1.98337 0.00070 -0.00009 0.00579 0.00570 1.98907 A46 1.95347 0.00017 -0.00018 -0.00119 -0.00137 1.95210 A47 1.83310 -0.00041 -0.00007 -0.00172 -0.00180 1.83130 A48 1.87033 -0.00020 0.00036 -0.00150 -0.00114 1.86919 A49 1.90096 0.00084 -0.00005 0.00365 0.00360 1.90455 A50 1.90096 0.00084 -0.00005 0.00365 0.00360 1.90455 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.12469 0.00002 0.00016 -0.00129 -0.00113 -3.12582 D3 3.12469 -0.00002 -0.00016 0.00129 0.00113 3.12582 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 1.00851 0.00004 -0.00010 0.00052 0.00042 1.00893 D6 -3.13134 -0.00011 -0.00002 -0.00117 -0.00119 -3.13253 D7 -1.02873 -0.00012 -0.00001 -0.00033 -0.00034 -1.02907 D8 -2.11665 0.00007 0.00006 -0.00068 -0.00062 -2.11727 D9 0.02668 -0.00008 0.00014 -0.00237 -0.00223 0.02445 D10 2.12929 -0.00009 0.00015 -0.00154 -0.00139 2.12791 D11 -1.00851 -0.00004 0.00010 -0.00052 -0.00042 -1.00893 D12 3.13134 0.00011 0.00002 0.00117 0.00119 3.13253 D13 1.02873 0.00012 0.00001 0.00033 0.00034 1.02907 D14 2.11665 -0.00007 -0.00006 0.00068 0.00062 2.11727 D15 -0.02668 0.00008 -0.00014 0.00237 0.00223 -0.02445 D16 -2.12929 0.00009 -0.00015 0.00154 0.00139 -2.12791 D17 0.95670 0.00004 -0.00011 0.00041 0.00029 0.95699 D18 -1.16579 0.00009 -0.00015 0.00267 0.00252 -1.16327 D19 3.08697 0.00004 -0.00032 0.00153 0.00121 3.08817 D20 3.11848 0.00002 0.00001 0.00084 0.00085 3.11933 D21 0.99600 0.00006 -0.00003 0.00310 0.00308 0.99907 D22 -1.03443 0.00001 -0.00019 0.00196 0.00177 -1.03267 D23 -1.05215 0.00000 0.00005 0.00046 0.00051 -1.05164 D24 3.10855 0.00005 0.00001 0.00272 0.00273 3.11129 D25 1.07812 0.00000 -0.00016 0.00158 0.00142 1.07954 D26 -0.97568 0.00001 0.00001 0.00022 0.00023 -0.97545 D27 1.17284 0.00005 -0.00022 -0.00217 -0.00239 1.17044 D28 -3.01993 0.00018 0.00014 -0.00090 -0.00076 -3.02069 D29 1.05331 -0.00015 -0.00004 -0.00100 -0.00104 1.05226 D30 -3.08135 -0.00012 -0.00028 -0.00339 -0.00367 -3.08502 D31 -0.99094 0.00002 0.00008 -0.00211 -0.00203 -0.99297 D32 -3.10778 -0.00013 -0.00003 -0.00207 -0.00210 -3.10988 D33 -0.95926 -0.00009 -0.00027 -0.00446 -0.00472 -0.96398 D34 1.13115 0.00004 0.00010 -0.00318 -0.00308 1.12807 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 -2.10174 0.00005 -0.00015 0.00192 0.00177 -2.09997 D37 2.10440 0.00005 -0.00022 0.00145 0.00123 2.10564 D38 2.10174 -0.00005 0.00015 -0.00192 -0.00177 2.09997 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.07704 0.00000 -0.00006 -0.00047 -0.00053 -2.07758 D41 -2.10440 -0.00005 0.00022 -0.00145 -0.00123 -2.10564 D42 2.07704 0.00000 0.00006 0.00047 0.00053 2.07758 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 -0.95670 -0.00004 0.00011 -0.00041 -0.00029 -0.95699 D45 -3.11848 -0.00002 -0.00001 -0.00084 -0.00085 -3.11933 D46 1.05215 0.00000 -0.00005 -0.00046 -0.00051 1.05164 D47 1.16579 -0.00009 0.00015 -0.00267 -0.00252 1.16327 D48 -0.99600 -0.00006 0.00003 -0.00310 -0.00308 -0.99907 D49 -3.10855 -0.00005 -0.00001 -0.00272 -0.00273 -3.11129 D50 -3.08697 -0.00004 0.00032 -0.00153 -0.00121 -3.08817 D51 1.03443 -0.00001 0.00019 -0.00196 -0.00177 1.03267 D52 -1.07812 0.00000 0.00016 -0.00158 -0.00142 -1.07954 D53 0.97568 -0.00001 -0.00001 -0.00022 -0.00023 0.97545 D54 -1.17284 -0.00005 0.00022 0.00217 0.00239 -1.17044 D55 3.01993 -0.00018 -0.00014 0.00090 0.00076 3.02069 D56 -1.05331 0.00015 0.00004 0.00100 0.00104 -1.05226 D57 3.08136 0.00012 0.00028 0.00339 0.00367 3.08503 D58 0.99094 -0.00002 -0.00008 0.00211 0.00203 0.99297 D59 3.10778 0.00013 0.00003 0.00207 0.00210 3.10988 D60 0.95926 0.00009 0.00027 0.00446 0.00472 0.96398 D61 -1.13115 -0.00004 -0.00010 0.00318 0.00308 -1.12807 D62 -1.78188 0.00009 -0.00006 -0.00109 -0.00115 -1.78303 D63 2.40176 -0.00004 0.00076 0.00052 0.00128 2.40304 D64 0.33312 -0.00015 0.00034 -0.00234 -0.00200 0.33112 D65 1.78187 -0.00009 0.00006 0.00110 0.00115 1.78303 D66 -2.40176 0.00004 -0.00076 -0.00052 -0.00128 -2.40304 D67 -0.33312 0.00015 -0.00034 0.00234 0.00200 -0.33112 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 2.12314 -0.00013 -0.00016 -0.00226 -0.00242 2.12071 D70 -2.13653 -0.00052 0.00014 -0.00562 -0.00548 -2.14201 D71 -2.12314 0.00013 0.00016 0.00227 0.00243 -2.12071 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 2.02352 -0.00039 0.00030 -0.00335 -0.00305 2.02047 D74 2.13653 0.00052 -0.00014 0.00562 0.00548 2.14201 D75 -2.02352 0.00039 -0.00030 0.00336 0.00306 -2.02047 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 1.89065 -0.00006 -0.00023 0.00254 0.00231 1.89296 D78 -0.19916 0.00000 -0.00018 0.00104 0.00087 -0.19829 D79 -2.27924 0.00010 -0.00010 0.00399 0.00389 -2.27536 D80 -1.89065 0.00006 0.00023 -0.00254 -0.00231 -1.89296 D81 0.19916 0.00000 0.00018 -0.00104 -0.00087 0.19829 D82 2.27925 -0.00010 0.00010 -0.00399 -0.00389 2.27536 Item Value Threshold Converged? Maximum Force 0.000837 0.000450 NO RMS Force 0.000283 0.000300 YES Maximum Displacement 0.027718 0.001800 NO RMS Displacement 0.004847 0.001200 NO Predicted change in Energy=-3.130105D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.004857 0.799395 -0.006944 2 6 0 -1.004857 -0.540220 -0.006947 3 6 0 -2.226596 -1.166100 0.633763 4 6 0 -2.321700 -0.647800 2.095823 5 6 0 -2.321700 0.906964 2.095827 6 6 0 -2.226598 1.425271 0.633770 7 1 0 -0.199325 1.405674 -0.413314 8 1 0 -0.199324 -1.146495 -0.413320 9 1 0 -2.202280 -2.259526 0.610682 10 1 0 -2.202282 2.518697 0.610694 11 1 0 -1.474557 1.297625 2.668119 12 1 0 -3.230275 1.306756 2.557223 13 1 0 -1.474556 -1.038463 2.668113 14 1 0 -3.230274 -1.047595 2.557217 15 6 0 -5.317935 0.129584 0.962552 16 6 0 -3.451615 -0.647267 -0.164130 17 6 0 -3.451616 0.906441 -0.164126 18 1 0 -5.201880 0.129582 2.059085 19 1 0 -3.423794 -1.054450 -1.179373 20 1 0 -3.423794 1.313629 -1.179368 21 1 0 -6.385838 0.129584 0.711605 22 8 0 -4.710600 -1.015186 0.401534 23 8 0 -4.710602 1.274357 0.401538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339615 0.000000 3 C 2.401317 1.514888 0.000000 4 C 2.872295 2.483403 1.554123 0.000000 5 C 2.483403 2.872295 2.538556 1.554763 0.000000 6 C 1.514888 2.401317 2.591371 2.538556 1.554123 7 H 1.087011 2.144881 3.438055 3.875177 3.324000 8 H 2.144881 1.087011 2.281798 3.324000 3.875177 9 H 3.342496 2.184331 1.093940 2.194896 3.499510 10 H 2.184331 3.342496 3.684949 3.499510 2.194896 11 H 2.761307 3.279371 3.282393 2.197692 1.094434 12 H 3.432907 3.865071 3.289694 2.204243 1.094636 13 H 3.279371 2.761307 2.172656 1.094434 2.197692 14 H 3.865071 3.432907 2.172806 1.094636 2.204243 15 C 4.471153 4.471153 3.367977 3.296370 3.296369 16 C 2.846781 2.454138 1.551287 2.526677 2.966436 17 C 2.454138 2.846781 2.536281 2.966436 2.526677 18 H 4.725688 4.725688 3.544382 2.983473 2.983472 19 H 3.265362 2.736836 2.175595 3.479496 3.973499 20 H 2.736836 3.265361 3.296935 3.973499 3.479495 21 H 5.469909 5.469910 4.357080 4.363210 4.363210 22 O 4.146335 3.758322 2.499396 2.951684 3.503160 23 O 3.758323 4.146335 3.489991 3.503161 2.951684 6 7 8 9 10 6 C 0.000000 7 H 2.281798 0.000000 8 H 3.438055 2.552169 0.000000 9 H 3.684949 4.300475 2.509831 0.000000 10 H 1.093940 2.509831 4.300475 4.778223 0.000000 11 H 2.172656 3.336633 4.134636 4.173242 2.500720 12 H 2.172806 4.245060 4.901962 4.190962 2.512876 13 H 3.282393 4.134636 3.336633 2.500720 4.173242 14 H 3.289694 4.901962 4.245060 2.512876 4.190962 15 C 3.367977 5.451750 5.451750 3.941949 3.941948 16 C 2.536281 3.854095 3.299807 2.181869 3.490632 17 C 1.551287 3.299807 3.854095 3.490632 2.181869 18 H 3.544381 5.724222 5.724223 4.099183 4.099182 19 H 3.296936 4.127500 3.315497 2.479637 4.178973 20 H 2.175595 3.315496 4.127500 4.178973 2.479637 21 H 4.357079 6.416135 6.416135 4.818733 4.818732 22 O 3.489991 5.184221 4.586158 2.807810 4.338633 23 O 2.499397 4.586158 5.184221 4.338634 2.807810 11 12 13 14 15 11 H 0.000000 12 H 1.759240 0.000000 13 H 2.336088 2.931706 0.000000 14 H 2.931706 2.354352 1.759241 0.000000 15 C 4.364038 2.878721 4.364039 2.878721 0.000000 16 C 3.963962 3.357522 3.476118 2.759526 2.314316 17 C 3.476118 2.759526 3.963962 3.357523 2.314316 18 H 3.953250 2.349704 3.953250 2.349704 1.102658 19 H 4.912737 4.424353 4.313112 3.741605 3.094762 20 H 4.313112 3.741605 4.912736 4.424353 3.094762 21 H 5.414143 3.840523 5.414143 3.840523 1.096992 22 O 4.578043 3.497110 3.950938 2.615222 1.412124 23 O 3.950938 2.615223 4.578044 3.497110 1.412124 16 17 18 19 20 16 C 0.000000 17 C 1.553708 0.000000 18 H 2.934213 2.934212 0.000000 19 H 1.094209 2.208301 3.879579 0.000000 20 H 2.208301 1.094209 3.879579 2.368079 0.000000 21 H 3.159125 3.159125 1.793727 3.708294 3.708294 22 O 1.428420 2.365938 2.073481 2.038794 3.094915 23 O 2.365938 1.428420 2.073481 3.094915 2.038794 21 22 23 21 H 0.000000 22 O 2.052574 0.000000 23 O 2.052574 2.289543 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.017708 0.669808 -0.672289 2 6 0 2.017708 -0.669807 -0.672290 3 6 0 0.797515 -1.295685 -0.028637 4 6 0 0.705934 -0.777382 1.433647 5 6 0 0.705934 0.777381 1.433648 6 6 0 0.797515 1.295685 -0.028635 7 1 0 2.822259 1.276086 -1.080599 8 1 0 2.822259 -1.276084 -1.080601 9 1 0 0.821775 -2.389111 -0.051775 10 1 0 0.821775 2.389112 -0.051772 11 1 0 1.554454 1.168043 2.003897 12 1 0 -0.201526 1.177175 1.897230 13 1 0 1.554454 -1.168045 2.003896 14 1 0 -0.201526 -1.177177 1.897229 15 6 0 -2.293022 0.000000 0.307595 16 6 0 -0.429422 -0.776853 -0.823577 17 6 0 -0.429422 0.776854 -0.823577 18 1 0 -2.174326 0.000000 1.403846 19 1 0 -0.404047 -1.184039 -1.838885 20 1 0 -0.404046 1.184040 -1.838883 21 1 0 -3.361526 0.000000 0.059222 22 8 0 -1.687041 -1.144771 -0.254882 23 8 0 -1.687042 1.144771 -0.254882 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0116231 1.1797021 1.0812170 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 676.7336906105 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 7.28D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex2\ex2_exo_productoftest5_IRC_B3LYP+pop_test1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 -0.001528 0.000000 Ang= 0.18 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757868. 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) = -500.584876124 A.U. after 9 cycles NFock= 9 Conv=0.39D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000077002 -0.000008396 0.000005282 2 6 -0.000077001 0.000008394 0.000005273 3 6 0.000165623 0.000130212 -0.000053293 4 6 -0.000081656 0.000173616 -0.000143825 5 6 -0.000081644 -0.000173624 -0.000143807 6 6 0.000165600 -0.000130192 -0.000053313 7 1 -0.000061336 -0.000054109 0.000022225 8 1 -0.000061339 0.000054111 0.000022222 9 1 -0.000028217 -0.000069429 0.000037991 10 1 -0.000028213 0.000069425 0.000037994 11 1 0.000028422 0.000072100 0.000015260 12 1 -0.000135779 0.000009321 0.000079860 13 1 0.000028426 -0.000072101 0.000015266 14 1 -0.000135771 -0.000009321 0.000079862 15 6 -0.000055895 0.000000013 0.000600957 16 6 -0.000172109 -0.000358538 0.000056931 17 6 -0.000172073 0.000358526 0.000056904 18 1 0.000148207 0.000000003 0.000008131 19 1 0.000000657 -0.000109635 -0.000044400 20 1 0.000000649 0.000109630 -0.000044409 21 1 0.000118129 -0.000000008 -0.000266003 22 8 0.000256162 -0.000254889 -0.000147577 23 8 0.000256161 0.000254891 -0.000147532 ------------------------------------------------------------------- Cartesian Forces: Max 0.000600957 RMS 0.000144401 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000329365 RMS 0.000089375 Search for a local minimum. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.58D-05 DEPred=-3.13D-05 R= 8.24D-01 TightC=F SS= 1.41D+00 RLast= 2.55D-02 DXNew= 8.4853D-01 7.6554D-02 Trust test= 8.24D-01 RLast= 2.55D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00365 0.00615 0.01123 0.01282 0.01610 Eigenvalues --- 0.01828 0.01998 0.02940 0.03131 0.03611 Eigenvalues --- 0.04185 0.04415 0.04524 0.04930 0.04931 Eigenvalues --- 0.05187 0.05198 0.05731 0.06549 0.06888 Eigenvalues --- 0.07449 0.07644 0.07762 0.07813 0.08133 Eigenvalues --- 0.08173 0.08873 0.09510 0.10262 0.10292 Eigenvalues --- 0.11818 0.11995 0.12223 0.14580 0.15987 Eigenvalues --- 0.16330 0.19028 0.21029 0.23980 0.24204 Eigenvalues --- 0.25491 0.25783 0.27742 0.27811 0.28336 Eigenvalues --- 0.30265 0.32556 0.32908 0.32943 0.32948 Eigenvalues --- 0.33060 0.33151 0.33164 0.33287 0.33479 Eigenvalues --- 0.33880 0.35272 0.36078 0.36216 0.36236 Eigenvalues --- 0.38262 0.39340 0.51073 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-2.83947998D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.84427 0.16857 -0.01284 Iteration 1 RMS(Cart)= 0.00207264 RMS(Int)= 0.00000149 Iteration 2 RMS(Cart)= 0.00000207 RMS(Int)= 0.00000041 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53151 0.00002 -0.00016 -0.00001 -0.00017 2.53133 R2 2.86272 -0.00009 0.00012 -0.00053 -0.00041 2.86231 R3 2.05415 -0.00008 0.00016 -0.00040 -0.00024 2.05391 R4 2.86272 -0.00009 0.00012 -0.00053 -0.00041 2.86231 R5 2.05415 -0.00008 0.00016 -0.00040 -0.00024 2.05391 R6 2.93687 -0.00003 -0.00007 -0.00004 -0.00011 2.93676 R7 2.06725 0.00007 -0.00026 0.00050 0.00025 2.06750 R8 2.93151 -0.00021 -0.00047 0.00021 -0.00026 2.93125 R9 2.93808 -0.00009 0.00005 -0.00034 -0.00029 2.93778 R10 2.06818 0.00006 -0.00011 0.00028 0.00017 2.06835 R11 2.06856 0.00015 -0.00017 0.00061 0.00044 2.06900 R12 2.93687 -0.00003 -0.00007 -0.00004 -0.00011 2.93676 R13 2.06818 0.00006 -0.00011 0.00028 0.00017 2.06835 R14 2.06856 0.00015 -0.00017 0.00061 0.00044 2.06900 R15 2.06725 0.00007 -0.00026 0.00050 0.00025 2.06750 R16 2.93151 -0.00021 -0.00047 0.00021 -0.00026 2.93125 R17 2.08372 0.00002 -0.00038 0.00055 0.00017 2.08389 R18 2.07301 -0.00005 -0.00036 0.00035 -0.00002 2.07300 R19 2.66853 0.00023 0.00009 0.00035 0.00043 2.66896 R20 2.66853 0.00023 0.00009 0.00035 0.00043 2.66896 R21 2.93608 0.00033 -0.00044 0.00218 0.00174 2.93782 R22 2.06775 0.00008 -0.00030 0.00060 0.00030 2.06806 R23 2.69932 -0.00031 0.00018 -0.00078 -0.00060 2.69872 R24 2.06775 0.00008 -0.00030 0.00060 0.00030 2.06806 R25 2.69932 -0.00031 0.00018 -0.00078 -0.00060 2.69872 A1 1.99671 0.00002 -0.00004 0.00016 0.00012 1.99683 A2 2.16247 -0.00002 0.00031 -0.00055 -0.00024 2.16223 A3 2.12390 0.00000 -0.00027 0.00040 0.00012 2.12402 A4 1.99671 0.00002 -0.00004 0.00016 0.00012 1.99683 A5 2.16247 -0.00002 0.00031 -0.00055 -0.00024 2.16223 A6 2.12390 0.00000 -0.00027 0.00040 0.00012 2.12402 A7 1.88542 0.00005 0.00027 0.00041 0.00067 1.88609 A8 1.96721 0.00003 -0.00028 0.00075 0.00047 1.96767 A9 1.85579 0.00003 -0.00006 0.00049 0.00043 1.85622 A10 1.93323 0.00000 0.00023 -0.00061 -0.00038 1.93285 A11 1.90076 -0.00012 -0.00023 -0.00088 -0.00111 1.89965 A12 1.91877 0.00000 0.00006 -0.00016 -0.00010 1.91867 A13 1.91081 0.00003 -0.00005 0.00013 0.00009 1.91090 A14 1.90236 -0.00004 0.00019 -0.00051 -0.00032 1.90204 A15 1.90236 0.00002 -0.00016 0.00038 0.00022 1.90258 A16 1.93580 -0.00001 0.00022 0.00016 0.00039 1.93619 A17 1.94468 -0.00001 -0.00008 -0.00025 -0.00034 1.94434 A18 1.86680 0.00000 -0.00012 0.00008 -0.00004 1.86676 A19 1.91081 0.00003 -0.00005 0.00013 0.00009 1.91090 A20 1.93580 -0.00001 0.00022 0.00016 0.00039 1.93619 A21 1.94468 -0.00001 -0.00008 -0.00025 -0.00034 1.94434 A22 1.90236 -0.00004 0.00019 -0.00051 -0.00032 1.90204 A23 1.90236 0.00002 -0.00016 0.00038 0.00022 1.90258 A24 1.86680 0.00000 -0.00012 0.00008 -0.00004 1.86676 A25 1.88542 0.00005 0.00027 0.00041 0.00067 1.88609 A26 1.96721 0.00003 -0.00028 0.00075 0.00047 1.96767 A27 1.85579 0.00003 -0.00006 0.00049 0.00043 1.85622 A28 1.93323 0.00000 0.00023 -0.00061 -0.00038 1.93285 A29 1.90076 -0.00012 -0.00023 -0.00088 -0.00111 1.89965 A30 1.91877 0.00000 0.00006 -0.00016 -0.00010 1.91867 A31 1.90704 0.00022 0.00018 0.00150 0.00168 1.90872 A32 1.92817 -0.00003 0.00000 0.00036 0.00035 1.92852 A33 1.92817 -0.00003 0.00000 0.00036 0.00035 1.92852 A34 1.90477 -0.00016 -0.00034 -0.00084 -0.00119 1.90358 A35 1.90477 -0.00016 -0.00034 -0.00084 -0.00119 1.90358 A36 1.89060 0.00017 0.00051 -0.00057 -0.00007 1.89054 A37 1.91182 -0.00002 0.00009 -0.00035 -0.00026 1.91156 A38 1.90995 0.00006 0.00012 0.00025 0.00038 1.91033 A39 1.98907 -0.00018 -0.00093 -0.00029 -0.00122 1.98785 A40 1.95210 0.00000 0.00013 0.00084 0.00097 1.95306 A41 1.83130 0.00009 0.00025 -0.00040 -0.00016 1.83114 A42 1.86919 0.00005 0.00034 -0.00003 0.00032 1.86951 A43 1.91182 -0.00002 0.00009 -0.00035 -0.00026 1.91156 A44 1.90995 0.00006 0.00012 0.00025 0.00038 1.91033 A45 1.98907 -0.00018 -0.00093 -0.00029 -0.00122 1.98785 A46 1.95210 0.00000 0.00013 0.00084 0.00097 1.95306 A47 1.83130 0.00009 0.00025 -0.00040 -0.00016 1.83114 A48 1.86919 0.00005 0.00034 -0.00003 0.00032 1.86951 A49 1.90455 -0.00019 -0.00059 0.00034 -0.00025 1.90430 A50 1.90455 -0.00019 -0.00059 0.00034 -0.00025 1.90430 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.12582 0.00003 0.00025 -0.00054 -0.00029 -3.12611 D3 3.12582 -0.00003 -0.00025 0.00054 0.00029 3.12611 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 1.00893 -0.00009 -0.00011 -0.00058 -0.00069 1.00824 D6 -3.13253 -0.00003 0.00018 -0.00056 -0.00039 -3.13292 D7 -1.02907 0.00000 0.00005 0.00000 0.00004 -1.02903 D8 -2.11727 -0.00006 0.00013 -0.00110 -0.00097 -2.11824 D9 0.02445 -0.00001 0.00041 -0.00108 -0.00067 0.02378 D10 2.12791 0.00003 0.00028 -0.00052 -0.00024 2.12767 D11 -1.00893 0.00009 0.00011 0.00058 0.00069 -1.00824 D12 3.13253 0.00003 -0.00018 0.00056 0.00039 3.13292 D13 1.02907 0.00000 -0.00005 0.00000 -0.00004 1.02903 D14 2.11727 0.00006 -0.00013 0.00110 0.00097 2.11824 D15 -0.02445 0.00001 -0.00041 0.00108 0.00067 -0.02378 D16 -2.12791 -0.00003 -0.00028 0.00052 0.00024 -2.12767 D17 0.95699 -0.00008 -0.00010 -0.00055 -0.00065 0.95634 D18 -1.16327 -0.00006 -0.00046 -0.00051 -0.00097 -1.16425 D19 3.08817 -0.00005 -0.00033 -0.00054 -0.00087 3.08730 D20 3.11933 0.00000 -0.00013 0.00027 0.00015 3.11948 D21 0.99907 0.00001 -0.00049 0.00031 -0.00018 0.99890 D22 -1.03267 0.00002 -0.00036 0.00029 -0.00008 -1.03275 D23 -1.05164 -0.00008 -0.00006 -0.00088 -0.00094 -1.05258 D24 3.11129 -0.00006 -0.00042 -0.00084 -0.00126 3.11002 D25 1.07954 -0.00006 -0.00029 -0.00087 -0.00116 1.07838 D26 -0.97545 0.00003 -0.00003 0.00029 0.00026 -0.97519 D27 1.17044 0.00006 0.00027 0.00126 0.00153 1.17198 D28 -3.02069 0.00005 0.00018 0.00122 0.00140 -3.01929 D29 1.05226 0.00005 0.00014 0.00058 0.00072 1.05299 D30 -3.08502 0.00008 0.00044 0.00156 0.00200 -3.08303 D31 -0.99297 0.00006 0.00035 0.00151 0.00187 -0.99111 D32 -3.10988 -0.00003 0.00031 -0.00083 -0.00052 -3.11039 D33 -0.96398 0.00000 0.00061 0.00015 0.00076 -0.96322 D34 1.12807 -0.00001 0.00053 0.00010 0.00063 1.12870 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 -2.09997 0.00004 -0.00035 0.00045 0.00010 -2.09987 D37 2.10564 0.00004 -0.00029 0.00040 0.00011 2.10575 D38 2.09997 -0.00004 0.00035 -0.00045 -0.00010 2.09987 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.07758 0.00001 0.00005 -0.00004 0.00001 -2.07757 D41 -2.10564 -0.00004 0.00029 -0.00040 -0.00011 -2.10575 D42 2.07758 -0.00001 -0.00005 0.00004 -0.00001 2.07757 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 -0.95699 0.00008 0.00010 0.00055 0.00065 -0.95634 D45 -3.11933 0.00000 0.00013 -0.00027 -0.00015 -3.11948 D46 1.05164 0.00008 0.00006 0.00088 0.00094 1.05258 D47 1.16327 0.00006 0.00046 0.00051 0.00097 1.16425 D48 -0.99907 -0.00001 0.00049 -0.00031 0.00018 -0.99890 D49 -3.11129 0.00006 0.00042 0.00084 0.00126 -3.11002 D50 -3.08817 0.00005 0.00033 0.00054 0.00087 -3.08730 D51 1.03267 -0.00002 0.00036 -0.00029 0.00008 1.03275 D52 -1.07954 0.00006 0.00029 0.00087 0.00116 -1.07838 D53 0.97545 -0.00003 0.00003 -0.00029 -0.00026 0.97519 D54 -1.17044 -0.00006 -0.00027 -0.00126 -0.00153 -1.17198 D55 3.02069 -0.00005 -0.00018 -0.00122 -0.00140 3.01929 D56 -1.05226 -0.00005 -0.00014 -0.00058 -0.00072 -1.05299 D57 3.08503 -0.00008 -0.00044 -0.00156 -0.00200 3.08303 D58 0.99297 -0.00006 -0.00035 -0.00151 -0.00187 0.99111 D59 3.10988 0.00003 -0.00031 0.00083 0.00052 3.11039 D60 0.96398 0.00000 -0.00061 -0.00015 -0.00076 0.96322 D61 -1.12807 0.00001 -0.00053 -0.00010 -0.00063 -1.12870 D62 -1.78303 0.00003 0.00015 0.00157 0.00172 -1.78131 D63 2.40304 -0.00011 0.00015 0.00004 0.00019 2.40322 D64 0.33112 0.00008 0.00047 0.00186 0.00233 0.33345 D65 1.78303 -0.00003 -0.00015 -0.00157 -0.00172 1.78131 D66 -2.40304 0.00011 -0.00015 -0.00004 -0.00019 -2.40322 D67 -0.33112 -0.00008 -0.00047 -0.00186 -0.00233 -0.33345 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 2.12071 0.00006 0.00030 0.00063 0.00094 2.12165 D70 -2.14201 0.00017 0.00092 0.00078 0.00169 -2.14032 D71 -2.12071 -0.00006 -0.00030 -0.00063 -0.00094 -2.12165 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 2.02047 0.00011 0.00061 0.00015 0.00076 2.02122 D74 2.14201 -0.00017 -0.00092 -0.00078 -0.00169 2.14031 D75 -2.02047 -0.00011 -0.00061 -0.00015 -0.00076 -2.02122 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 1.89296 -0.00010 -0.00047 -0.00201 -0.00248 1.89048 D78 -0.19829 -0.00003 -0.00022 -0.00115 -0.00136 -0.19965 D79 -2.27536 -0.00010 -0.00065 -0.00189 -0.00254 -2.27790 D80 -1.89296 0.00010 0.00047 0.00201 0.00248 -1.89048 D81 0.19829 0.00003 0.00022 0.00115 0.00136 0.19965 D82 2.27536 0.00010 0.00065 0.00189 0.00254 2.27790 Item Value Threshold Converged? Maximum Force 0.000329 0.000450 YES RMS Force 0.000089 0.000300 YES Maximum Displacement 0.012660 0.001800 NO RMS Displacement 0.002073 0.001200 NO Predicted change in Energy=-3.905797D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.004480 0.799349 -0.006739 2 6 0 -1.004479 -0.540173 -0.006743 3 6 0 -2.226437 -1.166128 0.632969 4 6 0 -2.324070 -0.647722 2.094763 5 6 0 -2.324070 0.906886 2.094767 6 6 0 -2.226438 1.425299 0.632976 7 1 0 -0.198743 1.405341 -0.412785 8 1 0 -0.198742 -1.146162 -0.412792 9 1 0 -2.202257 -2.259700 0.610427 10 1 0 -2.202259 2.518872 0.610439 11 1 0 -1.477918 1.297975 2.668404 12 1 0 -3.233706 1.306421 2.554846 13 1 0 -1.477917 -1.038813 2.668398 14 1 0 -3.233705 -1.047260 2.554840 15 6 0 -5.314574 0.129584 0.965465 16 6 0 -3.451241 -0.647727 -0.165264 17 6 0 -3.451242 0.906901 -0.165260 18 1 0 -5.195180 0.129581 2.061730 19 1 0 -3.424097 -1.055951 -1.180281 20 1 0 -3.424098 1.315130 -1.180275 21 1 0 -6.382808 0.129584 0.715969 22 8 0 -4.709196 -1.015344 0.402083 23 8 0 -4.709197 1.274515 0.402088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339522 0.000000 3 C 2.401146 1.514672 0.000000 4 C 2.872568 2.483790 1.554065 0.000000 5 C 2.483790 2.872568 2.538459 1.554609 0.000000 6 C 1.514672 2.401146 2.591427 2.538459 1.554065 7 H 1.086881 2.144553 3.437673 3.875549 3.324649 8 H 2.144553 1.086881 2.281570 3.324649 3.875549 9 H 3.342656 2.184569 1.094072 2.194667 3.499339 10 H 2.184569 3.342656 3.685147 3.499339 2.194667 11 H 2.762094 3.280144 3.282541 2.197902 1.094524 12 H 3.433408 3.865372 3.289635 2.204040 1.094869 13 H 3.280144 2.762094 2.172432 1.094524 2.197902 14 H 3.865372 3.433408 2.173087 1.094869 2.204040 15 C 4.468856 4.468857 3.365414 3.289777 3.289777 16 C 2.847069 2.454250 1.551149 2.525517 2.965649 17 C 2.454250 2.847069 2.536684 2.965649 2.525517 18 H 4.721136 4.721136 3.540291 2.974654 2.974654 19 H 3.267091 2.738206 2.175869 3.478883 3.973503 20 H 2.738205 3.267091 3.298316 3.973503 3.478883 21 H 5.467843 5.467844 4.354444 4.356448 4.356448 22 O 4.145500 3.757373 2.498027 2.947735 3.499853 23 O 3.757373 4.145500 3.489146 3.499854 2.947735 6 7 8 9 10 6 C 0.000000 7 H 2.281570 0.000000 8 H 3.437673 2.551503 0.000000 9 H 3.685147 4.300414 2.510183 0.000000 10 H 1.094072 2.510183 4.300414 4.778572 0.000000 11 H 2.172432 3.337895 4.135682 4.173366 2.500096 12 H 2.173087 4.245895 4.902351 4.190689 2.512894 13 H 3.282541 4.135682 3.337895 2.500096 4.173366 14 H 3.289635 4.902351 4.245895 2.512894 4.190689 15 C 3.365414 5.449666 5.449666 3.939701 3.939701 16 C 2.536684 3.854231 3.299767 2.181769 3.491277 17 C 1.551149 3.299767 3.854231 3.491277 2.181769 18 H 3.540290 5.719718 5.719718 4.095428 4.095428 19 H 3.298316 4.129154 3.316639 2.479625 4.180780 20 H 2.175869 3.316639 4.129154 4.180780 2.479625 21 H 4.354444 6.414383 6.414383 4.816308 4.816308 22 O 3.489146 5.183426 4.585338 2.806522 4.338067 23 O 2.498027 4.585338 5.183427 4.338067 2.806522 11 12 13 14 15 11 H 0.000000 12 H 1.759477 0.000000 13 H 2.336787 2.931861 0.000000 14 H 2.931861 2.353681 1.759477 0.000000 15 C 4.357186 2.870730 4.357186 2.870730 0.000000 16 C 3.963513 3.356339 3.475140 2.757882 2.314037 17 C 3.475140 2.757883 3.963513 3.356340 2.314037 18 H 3.943505 2.339978 3.943506 2.339978 1.102748 19 H 4.913345 4.423599 4.312800 3.739981 3.095742 20 H 4.312800 3.739981 4.913344 4.423599 3.095742 21 H 5.406948 3.831874 5.406948 3.831874 1.096984 22 O 4.574802 3.493144 3.946885 2.610068 1.412354 23 O 3.946885 2.610069 4.574802 3.493145 1.412354 16 17 18 19 20 16 C 0.000000 17 C 1.554628 0.000000 18 H 2.933434 2.933434 0.000000 19 H 1.094369 2.209930 3.879801 0.000000 20 H 2.209930 1.094369 3.879801 2.371081 0.000000 21 H 3.158302 3.158302 1.794863 3.708804 3.708805 22 O 1.428102 2.366295 2.073998 2.038873 3.096198 23 O 2.366295 1.428102 2.073998 3.096198 2.038872 21 22 23 21 H 0.000000 22 O 2.051917 0.000000 23 O 2.051917 2.289859 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.018641 0.669762 -0.669543 2 6 0 2.018642 -0.669761 -0.669543 3 6 0 0.797442 -1.295713 -0.028385 4 6 0 0.701538 -0.777305 1.433523 5 6 0 0.701538 0.777304 1.433523 6 6 0 0.797441 1.295713 -0.028384 7 1 0 2.823898 1.275752 -1.076543 8 1 0 2.823898 -1.275751 -1.076544 9 1 0 0.821594 -2.389286 -0.050953 10 1 0 0.821593 2.389286 -0.050951 11 1 0 1.548368 1.168393 2.006158 12 1 0 -0.207553 1.176840 1.894677 13 1 0 1.548368 -1.168394 2.006157 14 1 0 -0.207553 -1.176841 1.894676 15 6 0 -2.290300 0.000000 0.307761 16 6 0 -0.428306 -0.777314 -0.825169 17 6 0 -0.428306 0.777314 -0.825169 18 1 0 -2.169609 0.000000 1.403884 19 1 0 -0.402363 -1.185540 -1.840217 20 1 0 -0.402363 1.185541 -1.840216 21 1 0 -3.358829 0.000000 0.059530 22 8 0 -1.685589 -1.144930 -0.256334 23 8 0 -1.685589 1.144930 -0.256334 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0115095 1.1809845 1.0821724 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 676.8649460903 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 7.26D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex2\ex2_exo_productoftest5_IRC_B3LYP+pop_test1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000590 0.000000 Ang= 0.07 deg. Keep R1 ints in memory in canonical form, NReq=164757868. 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) = -500.584879982 A.U. after 7 cycles NFock= 7 Conv=0.81D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000069565 0.000045964 0.000038166 2 6 -0.000069564 -0.000045964 0.000038167 3 6 0.000071628 0.000033078 -0.000026027 4 6 0.000002721 0.000058850 0.000021394 5 6 0.000002718 -0.000058853 0.000021406 6 6 0.000071619 -0.000033071 -0.000026038 7 1 -0.000000730 0.000008804 -0.000004484 8 1 -0.000000732 -0.000008804 -0.000004485 9 1 -0.000000240 0.000013106 0.000003689 10 1 -0.000000238 -0.000013107 0.000003691 11 1 -0.000010249 0.000010731 0.000020305 12 1 0.000042964 0.000008653 -0.000009772 13 1 -0.000010251 -0.000010731 0.000020306 14 1 0.000042963 -0.000008654 -0.000009768 15 6 -0.000226482 0.000000005 0.000207727 16 6 -0.000053105 -0.000088691 -0.000019567 17 6 -0.000053083 0.000088686 -0.000019579 18 1 0.000059741 0.000000002 -0.000115815 19 1 -0.000019413 0.000013625 0.000027586 20 1 -0.000019417 -0.000013630 0.000027583 21 1 0.000093771 -0.000000005 -0.000026327 22 8 0.000072473 -0.000089362 -0.000084090 23 8 0.000072471 0.000089366 -0.000084067 ------------------------------------------------------------------- Cartesian Forces: Max 0.000226482 RMS 0.000057817 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000109451 RMS 0.000024750 Search for a local minimum. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -3.86D-06 DEPred=-3.91D-06 R= 9.88D-01 TightC=F SS= 1.41D+00 RLast= 1.10D-02 DXNew= 8.4853D-01 3.2960D-02 Trust test= 9.88D-01 RLast= 1.10D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00365 0.00616 0.01118 0.01257 0.01610 Eigenvalues --- 0.01828 0.01994 0.02973 0.03133 0.03612 Eigenvalues --- 0.04183 0.04416 0.04568 0.04931 0.05031 Eigenvalues --- 0.05186 0.05195 0.05829 0.06550 0.06910 Eigenvalues --- 0.07442 0.07645 0.07763 0.07816 0.08173 Eigenvalues --- 0.08772 0.08873 0.09292 0.10262 0.10340 Eigenvalues --- 0.11814 0.11992 0.12223 0.14577 0.15988 Eigenvalues --- 0.16320 0.19028 0.20652 0.23355 0.24201 Eigenvalues --- 0.25472 0.25782 0.27742 0.27812 0.28787 Eigenvalues --- 0.29806 0.32403 0.32908 0.32939 0.32943 Eigenvalues --- 0.33156 0.33164 0.33287 0.33357 0.33849 Eigenvalues --- 0.34716 0.35318 0.36074 0.36216 0.36702 Eigenvalues --- 0.37017 0.39336 0.51077 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-2.00142883D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.01620 -0.01617 -0.00791 0.00789 Iteration 1 RMS(Cart)= 0.00021682 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53133 0.00001 -0.00004 0.00008 0.00004 2.53137 R2 2.86231 -0.00009 0.00004 -0.00034 -0.00030 2.86202 R3 2.05391 0.00001 -0.00001 0.00001 0.00000 2.05390 R4 2.86231 -0.00009 0.00004 -0.00034 -0.00030 2.86202 R5 2.05391 0.00001 -0.00001 0.00001 0.00000 2.05390 R6 2.93676 0.00003 -0.00004 0.00012 0.00009 2.93684 R7 2.06750 -0.00001 0.00001 -0.00003 -0.00002 2.06748 R8 2.93125 0.00005 0.00000 0.00016 0.00016 2.93141 R9 2.93778 -0.00003 -0.00003 -0.00016 -0.00019 2.93759 R10 2.06835 0.00001 0.00001 0.00002 0.00004 2.06839 R11 2.06900 -0.00004 0.00002 -0.00010 -0.00008 2.06893 R12 2.93676 0.00003 -0.00004 0.00012 0.00009 2.93684 R13 2.06835 0.00001 0.00001 0.00002 0.00004 2.06839 R14 2.06900 -0.00004 0.00002 -0.00010 -0.00008 2.06893 R15 2.06750 -0.00001 0.00001 -0.00003 -0.00002 2.06748 R16 2.93125 0.00005 0.00000 0.00016 0.00016 2.93141 R17 2.08389 -0.00011 -0.00005 -0.00027 -0.00032 2.08357 R18 2.07300 -0.00009 -0.00003 -0.00022 -0.00026 2.07274 R19 2.66896 0.00009 0.00013 0.00019 0.00031 2.66927 R20 2.66896 0.00009 0.00013 0.00019 0.00031 2.66927 R21 2.93782 0.00007 -0.00001 0.00035 0.00034 2.93816 R22 2.06806 -0.00003 0.00001 -0.00008 -0.00007 2.06799 R23 2.69872 -0.00005 0.00011 -0.00028 -0.00017 2.69855 R24 2.06806 -0.00003 0.00001 -0.00008 -0.00007 2.06799 R25 2.69872 -0.00005 0.00011 -0.00028 -0.00017 2.69855 A1 1.99683 0.00001 -0.00002 0.00002 0.00000 1.99683 A2 2.16223 0.00000 0.00008 -0.00004 0.00004 2.16227 A3 2.12402 -0.00001 -0.00006 0.00002 -0.00004 2.12398 A4 1.99683 0.00001 -0.00002 0.00002 0.00000 1.99683 A5 2.16223 0.00000 0.00008 -0.00004 0.00004 2.16227 A6 2.12402 -0.00001 -0.00006 0.00002 -0.00004 2.12398 A7 1.88609 -0.00002 0.00000 -0.00003 -0.00002 1.88607 A8 1.96767 0.00000 -0.00002 0.00002 0.00000 1.96768 A9 1.85622 0.00000 0.00005 -0.00012 -0.00007 1.85614 A10 1.93285 0.00000 -0.00001 -0.00009 -0.00010 1.93276 A11 1.89965 0.00004 -0.00001 0.00025 0.00024 1.89989 A12 1.91867 -0.00002 -0.00001 -0.00003 -0.00004 1.91863 A13 1.91090 0.00000 -0.00001 -0.00001 -0.00001 1.91089 A14 1.90204 0.00001 -0.00004 0.00014 0.00010 1.90214 A15 1.90258 -0.00001 0.00004 -0.00010 -0.00006 1.90252 A16 1.93619 0.00000 0.00002 0.00006 0.00008 1.93627 A17 1.94434 0.00002 0.00003 0.00010 0.00012 1.94446 A18 1.86676 -0.00001 -0.00004 -0.00019 -0.00023 1.86653 A19 1.91090 0.00000 -0.00001 -0.00001 -0.00001 1.91089 A20 1.93619 0.00000 0.00002 0.00006 0.00008 1.93627 A21 1.94434 0.00002 0.00003 0.00010 0.00012 1.94446 A22 1.90204 0.00001 -0.00004 0.00014 0.00010 1.90214 A23 1.90258 -0.00001 0.00004 -0.00010 -0.00006 1.90252 A24 1.86676 -0.00001 -0.00004 -0.00019 -0.00023 1.86653 A25 1.88609 -0.00002 0.00000 -0.00003 -0.00002 1.88607 A26 1.96767 0.00000 -0.00002 0.00002 0.00000 1.96768 A27 1.85622 0.00000 0.00005 -0.00012 -0.00007 1.85614 A28 1.93285 0.00000 -0.00001 -0.00009 -0.00010 1.93276 A29 1.89965 0.00004 -0.00001 0.00025 0.00024 1.89989 A30 1.91867 -0.00002 -0.00001 -0.00003 -0.00004 1.91863 A31 1.90872 0.00006 0.00027 0.00047 0.00074 1.90946 A32 1.92852 -0.00002 -0.00004 -0.00019 -0.00023 1.92829 A33 1.92852 -0.00002 -0.00004 -0.00019 -0.00023 1.92829 A34 1.90358 -0.00001 -0.00007 -0.00007 -0.00014 1.90344 A35 1.90358 -0.00001 -0.00007 -0.00007 -0.00014 1.90344 A36 1.89054 0.00000 -0.00004 0.00003 -0.00001 1.89052 A37 1.91156 -0.00002 -0.00001 -0.00010 -0.00012 1.91144 A38 1.91033 0.00001 0.00002 0.00010 0.00012 1.91044 A39 1.98785 0.00001 0.00001 0.00011 0.00011 1.98796 A40 1.95306 0.00000 0.00007 -0.00006 0.00001 1.95307 A41 1.83114 0.00002 0.00002 0.00003 0.00005 1.83119 A42 1.86951 -0.00002 -0.00010 -0.00007 -0.00017 1.86934 A43 1.91156 -0.00002 -0.00001 -0.00010 -0.00012 1.91144 A44 1.91033 0.00001 0.00002 0.00010 0.00012 1.91044 A45 1.98785 0.00001 0.00001 0.00011 0.00011 1.98796 A46 1.95306 0.00000 0.00007 -0.00006 0.00001 1.95307 A47 1.83114 0.00002 0.00002 0.00003 0.00005 1.83119 A48 1.86951 -0.00002 -0.00010 -0.00007 -0.00017 1.86934 A49 1.90430 -0.00002 0.00001 -0.00014 -0.00013 1.90418 A50 1.90430 -0.00002 0.00001 -0.00014 -0.00013 1.90418 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.12611 0.00000 -0.00005 -0.00008 -0.00013 -3.12624 D3 3.12611 0.00000 0.00005 0.00008 0.00013 3.12624 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 1.00824 0.00001 0.00002 0.00001 0.00003 1.00827 D6 -3.13292 0.00000 0.00000 -0.00010 -0.00010 -3.13302 D7 -1.02903 -0.00002 0.00000 -0.00020 -0.00020 -1.02923 D8 -2.11824 0.00001 -0.00003 -0.00006 -0.00010 -2.11834 D9 0.02378 0.00000 -0.00005 -0.00018 -0.00023 0.02355 D10 2.12767 -0.00002 -0.00005 -0.00028 -0.00032 2.12735 D11 -1.00824 -0.00001 -0.00002 -0.00001 -0.00003 -1.00827 D12 3.13292 0.00000 0.00000 0.00010 0.00010 3.13302 D13 1.02903 0.00002 0.00000 0.00020 0.00020 1.02923 D14 2.11824 -0.00001 0.00003 0.00006 0.00010 2.11834 D15 -0.02378 0.00000 0.00005 0.00018 0.00023 -0.02355 D16 -2.12767 0.00002 0.00005 0.00028 0.00032 -2.12735 D17 0.95634 0.00000 0.00002 0.00000 0.00002 0.95636 D18 -1.16425 0.00000 0.00003 -0.00016 -0.00013 -1.16438 D19 3.08730 0.00001 0.00008 0.00005 0.00012 3.08742 D20 3.11948 -0.00001 0.00000 -0.00005 -0.00005 3.11943 D21 0.99890 -0.00001 0.00000 -0.00021 -0.00020 0.99869 D22 -1.03275 0.00000 0.00005 0.00000 0.00005 -1.03269 D23 -1.05258 -0.00001 -0.00003 0.00002 -0.00001 -1.05258 D24 3.11002 -0.00001 -0.00002 -0.00014 -0.00016 3.10987 D25 1.07838 0.00001 0.00003 0.00007 0.00010 1.07848 D26 -0.97519 0.00000 0.00000 -0.00011 -0.00011 -0.97531 D27 1.17198 -0.00001 0.00009 -0.00019 -0.00011 1.17187 D28 -3.01929 -0.00002 -0.00002 -0.00015 -0.00016 -3.01945 D29 1.05299 -0.00001 0.00002 -0.00008 -0.00006 1.05293 D30 -3.08303 -0.00001 0.00011 -0.00016 -0.00005 -3.08308 D31 -0.99111 -0.00002 0.00001 -0.00012 -0.00011 -0.99122 D32 -3.11039 0.00000 0.00000 -0.00005 -0.00005 -3.11044 D33 -0.96322 0.00000 0.00009 -0.00013 -0.00004 -0.96326 D34 1.12870 -0.00001 -0.00002 -0.00008 -0.00010 1.12860 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 -2.09987 -0.00001 0.00004 -0.00021 -0.00017 -2.10003 D37 2.10575 0.00000 0.00006 -0.00007 -0.00001 2.10574 D38 2.09987 0.00001 -0.00004 0.00021 0.00017 2.10003 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.07757 0.00001 0.00002 0.00014 0.00016 -2.07741 D41 -2.10575 0.00000 -0.00006 0.00007 0.00001 -2.10574 D42 2.07757 -0.00001 -0.00002 -0.00014 -0.00016 2.07741 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 -0.95634 0.00000 -0.00002 0.00000 -0.00002 -0.95636 D45 -3.11948 0.00001 0.00000 0.00005 0.00005 -3.11943 D46 1.05258 0.00001 0.00003 -0.00002 0.00001 1.05258 D47 1.16425 0.00000 -0.00003 0.00016 0.00013 1.16438 D48 -0.99890 0.00001 0.00000 0.00021 0.00020 -0.99869 D49 -3.11002 0.00001 0.00002 0.00014 0.00016 -3.10987 D50 -3.08730 -0.00001 -0.00008 -0.00005 -0.00012 -3.08742 D51 1.03275 0.00000 -0.00005 0.00000 -0.00005 1.03269 D52 -1.07838 -0.00001 -0.00003 -0.00007 -0.00010 -1.07848 D53 0.97519 0.00000 0.00000 0.00011 0.00011 0.97531 D54 -1.17198 0.00001 -0.00009 0.00019 0.00010 -1.17187 D55 3.01929 0.00002 0.00002 0.00015 0.00016 3.01945 D56 -1.05299 0.00001 -0.00002 0.00008 0.00006 -1.05293 D57 3.08303 0.00001 -0.00011 0.00016 0.00005 3.08308 D58 0.99111 0.00002 -0.00001 0.00012 0.00011 0.99122 D59 3.11039 0.00000 0.00000 0.00005 0.00005 3.11044 D60 0.96322 0.00000 -0.00009 0.00013 0.00004 0.96326 D61 -1.12870 0.00001 0.00002 0.00008 0.00010 -1.12860 D62 -1.78131 0.00004 0.00004 0.00082 0.00087 -1.78044 D63 2.40322 -0.00002 -0.00021 0.00040 0.00019 2.40341 D64 0.33345 0.00000 -0.00006 0.00050 0.00044 0.33389 D65 1.78131 -0.00004 -0.00004 -0.00082 -0.00087 1.78044 D66 -2.40322 0.00002 0.00021 -0.00040 -0.00019 -2.40341 D67 -0.33345 0.00000 0.00006 -0.00050 -0.00044 -0.33389 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 2.12165 0.00000 0.00006 0.00001 0.00007 2.12172 D70 -2.14032 -0.00001 -0.00001 -0.00009 -0.00010 -2.14041 D71 -2.12165 0.00000 -0.00006 -0.00001 -0.00007 -2.12172 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 2.02122 -0.00001 -0.00007 -0.00010 -0.00017 2.02105 D74 2.14031 0.00001 0.00001 0.00009 0.00010 2.14041 D75 -2.02122 0.00001 0.00007 0.00010 0.00017 -2.02105 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 1.89048 -0.00001 0.00003 -0.00034 -0.00031 1.89017 D78 -0.19965 0.00000 0.00003 -0.00029 -0.00026 -0.19991 D79 -2.27790 0.00000 -0.00001 -0.00020 -0.00021 -2.27811 D80 -1.89048 0.00001 -0.00003 0.00034 0.00031 -1.89017 D81 0.19965 0.00000 -0.00003 0.00029 0.00026 0.19991 D82 2.27790 0.00000 0.00001 0.00020 0.00021 2.27811 Item Value Threshold Converged? Maximum Force 0.000109 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.001379 0.001800 YES RMS Displacement 0.000217 0.001200 YES Predicted change in Energy=-2.344886D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3395 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5147 -DE/DX = -0.0001 ! ! R3 R(1,7) 1.0869 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5147 -DE/DX = -0.0001 ! ! R5 R(2,8) 1.0869 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5541 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0941 -DE/DX = 0.0 ! ! R8 R(3,16) 1.5511 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5546 -DE/DX = 0.0 ! ! R10 R(4,13) 1.0945 -DE/DX = 0.0 ! ! R11 R(4,14) 1.0949 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5541 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0945 -DE/DX = 0.0 ! ! R14 R(5,12) 1.0949 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0941 -DE/DX = 0.0 ! ! R16 R(6,17) 1.5511 -DE/DX = 0.0 ! ! R17 R(15,18) 1.1027 -DE/DX = -0.0001 ! ! R18 R(15,21) 1.097 -DE/DX = -0.0001 ! ! R19 R(15,22) 1.4124 -DE/DX = 0.0001 ! ! R20 R(15,23) 1.4124 -DE/DX = 0.0001 ! ! R21 R(16,17) 1.5546 -DE/DX = 0.0001 ! ! R22 R(16,19) 1.0944 -DE/DX = 0.0 ! ! R23 R(16,22) 1.4281 -DE/DX = 0.0 ! ! R24 R(17,20) 1.0944 -DE/DX = 0.0 ! ! R25 R(17,23) 1.4281 -DE/DX = 0.0 ! ! A1 A(2,1,6) 114.4097 -DE/DX = 0.0 ! ! A2 A(2,1,7) 123.8865 -DE/DX = 0.0 ! ! A3 A(6,1,7) 121.6977 -DE/DX = 0.0 ! ! A4 A(1,2,3) 114.4097 -DE/DX = 0.0 ! ! A5 A(1,2,8) 123.8865 -DE/DX = 0.0 ! ! A6 A(3,2,8) 121.6977 -DE/DX = 0.0 ! ! A7 A(2,3,4) 108.065 -DE/DX = 0.0 ! ! A8 A(2,3,9) 112.7394 -DE/DX = 0.0 ! ! A9 A(2,3,16) 106.3535 -DE/DX = 0.0 ! ! A10 A(4,3,9) 110.7442 -DE/DX = 0.0 ! ! A11 A(4,3,16) 108.8422 -DE/DX = 0.0 ! ! A12 A(9,3,16) 109.9317 -DE/DX = 0.0 ! ! A13 A(3,4,5) 109.4864 -DE/DX = 0.0 ! ! A14 A(3,4,13) 108.9787 -DE/DX = 0.0 ! ! A15 A(3,4,14) 109.0097 -DE/DX = 0.0 ! ! A16 A(5,4,13) 110.9354 -DE/DX = 0.0 ! ! A17 A(5,4,14) 111.4025 -DE/DX = 0.0 ! ! A18 A(13,4,14) 106.9576 -DE/DX = 0.0 ! ! A19 A(4,5,6) 109.4864 -DE/DX = 0.0 ! ! A20 A(4,5,11) 110.9354 -DE/DX = 0.0 ! ! A21 A(4,5,12) 111.4025 -DE/DX = 0.0 ! ! A22 A(6,5,11) 108.9787 -DE/DX = 0.0 ! ! A23 A(6,5,12) 109.0097 -DE/DX = 0.0 ! ! A24 A(11,5,12) 106.9576 -DE/DX = 0.0 ! ! A25 A(1,6,5) 108.065 -DE/DX = 0.0 ! ! A26 A(1,6,10) 112.7394 -DE/DX = 0.0 ! ! A27 A(1,6,17) 106.3534 -DE/DX = 0.0 ! ! A28 A(5,6,10) 110.7442 -DE/DX = 0.0 ! ! A29 A(5,6,17) 108.8422 -DE/DX = 0.0 ! ! A30 A(10,6,17) 109.9317 -DE/DX = 0.0 ! ! A31 A(18,15,21) 109.3618 -DE/DX = 0.0001 ! ! A32 A(18,15,22) 110.496 -DE/DX = 0.0 ! ! A33 A(18,15,23) 110.496 -DE/DX = 0.0 ! ! A34 A(21,15,22) 109.067 -DE/DX = 0.0 ! ! A35 A(21,15,23) 109.067 -DE/DX = 0.0 ! ! A36 A(22,15,23) 108.3197 -DE/DX = 0.0 ! ! A37 A(3,16,17) 109.5241 -DE/DX = 0.0 ! ! A38 A(3,16,19) 109.4536 -DE/DX = 0.0 ! ! A39 A(3,16,22) 113.8952 -DE/DX = 0.0 ! ! A40 A(17,16,19) 111.9023 -DE/DX = 0.0 ! ! A41 A(17,16,22) 104.9168 -DE/DX = 0.0 ! ! A42 A(19,16,22) 107.1152 -DE/DX = 0.0 ! ! A43 A(6,17,16) 109.5241 -DE/DX = 0.0 ! ! A44 A(6,17,20) 109.4536 -DE/DX = 0.0 ! ! A45 A(6,17,23) 113.8952 -DE/DX = 0.0 ! ! A46 A(16,17,20) 111.9023 -DE/DX = 0.0 ! ! A47 A(16,17,23) 104.9168 -DE/DX = 0.0 ! ! A48 A(20,17,23) 107.1152 -DE/DX = 0.0 ! ! A49 A(15,22,16) 109.1085 -DE/DX = 0.0 ! ! A50 A(15,23,17) 109.1085 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -179.1129 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 179.1129 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 57.7681 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) -179.5029 -DE/DX = 0.0 ! ! D7 D(2,1,6,17) -58.959 -DE/DX = 0.0 ! ! D8 D(7,1,6,5) -121.3663 -DE/DX = 0.0 ! ! D9 D(7,1,6,10) 1.3627 -DE/DX = 0.0 ! ! D10 D(7,1,6,17) 121.9065 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -57.7681 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) 179.5029 -DE/DX = 0.0 ! ! D13 D(1,2,3,16) 58.959 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) 121.3663 -DE/DX = 0.0 ! ! D15 D(8,2,3,9) -1.3627 -DE/DX = 0.0 ! ! D16 D(8,2,3,16) -121.9065 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) 54.7942 -DE/DX = 0.0 ! ! D18 D(2,3,4,13) -66.7063 -DE/DX = 0.0 ! ! D19 D(2,3,4,14) 176.8892 -DE/DX = 0.0 ! ! D20 D(9,3,4,5) 178.733 -DE/DX = 0.0 ! ! D21 D(9,3,4,13) 57.2325 -DE/DX = 0.0 ! ! D22 D(9,3,4,14) -59.172 -DE/DX = 0.0 ! ! D23 D(16,3,4,5) -60.3082 -DE/DX = 0.0 ! ! D24 D(16,3,4,13) 178.1913 -DE/DX = 0.0 ! ! D25 D(16,3,4,14) 61.7868 -DE/DX = 0.0 ! ! D26 D(2,3,16,17) -55.8745 -DE/DX = 0.0 ! ! D27 D(2,3,16,19) 67.1494 -DE/DX = 0.0 ! ! D28 D(2,3,16,22) -172.9924 -DE/DX = 0.0 ! ! D29 D(4,3,16,17) 60.3317 -DE/DX = 0.0 ! ! D30 D(4,3,16,19) -176.6444 -DE/DX = 0.0 ! ! D31 D(4,3,16,22) -56.7862 -DE/DX = 0.0 ! ! D32 D(9,3,16,17) -178.2124 -DE/DX = 0.0 ! ! D33 D(9,3,16,19) -55.1885 -DE/DX = 0.0 ! ! D34 D(9,3,16,22) 64.6697 -DE/DX = 0.0 ! ! D35 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D36 D(3,4,5,11) -120.3136 -DE/DX = 0.0 ! ! D37 D(3,4,5,12) 120.6506 -DE/DX = 0.0 ! ! D38 D(13,4,5,6) 120.3136 -DE/DX = 0.0 ! ! D39 D(13,4,5,11) 0.0 -DE/DX = 0.0 ! ! D40 D(13,4,5,12) -119.0358 -DE/DX = 0.0 ! ! D41 D(14,4,5,6) -120.6506 -DE/DX = 0.0 ! ! D42 D(14,4,5,11) 119.0358 -DE/DX = 0.0 ! ! D43 D(14,4,5,12) 0.0 -DE/DX = 0.0 ! ! D44 D(4,5,6,1) -54.7942 -DE/DX = 0.0 ! ! D45 D(4,5,6,10) -178.733 -DE/DX = 0.0 ! ! D46 D(4,5,6,17) 60.3082 -DE/DX = 0.0 ! ! D47 D(11,5,6,1) 66.7063 -DE/DX = 0.0 ! ! D48 D(11,5,6,10) -57.2325 -DE/DX = 0.0 ! ! D49 D(11,5,6,17) -178.1913 -DE/DX = 0.0 ! ! D50 D(12,5,6,1) -176.8892 -DE/DX = 0.0 ! ! D51 D(12,5,6,10) 59.172 -DE/DX = 0.0 ! ! D52 D(12,5,6,17) -61.7868 -DE/DX = 0.0 ! ! D53 D(1,6,17,16) 55.8745 -DE/DX = 0.0 ! ! D54 D(1,6,17,20) -67.1494 -DE/DX = 0.0 ! ! D55 D(1,6,17,23) 172.9924 -DE/DX = 0.0 ! ! D56 D(5,6,17,16) -60.3317 -DE/DX = 0.0 ! ! D57 D(5,6,17,20) 176.6445 -DE/DX = 0.0 ! ! D58 D(5,6,17,23) 56.7862 -DE/DX = 0.0 ! ! D59 D(10,6,17,16) 178.2124 -DE/DX = 0.0 ! ! D60 D(10,6,17,20) 55.1885 -DE/DX = 0.0 ! ! D61 D(10,6,17,23) -64.6697 -DE/DX = 0.0 ! ! D62 D(18,15,22,16) -102.0614 -DE/DX = 0.0 ! ! D63 D(21,15,22,16) 137.6946 -DE/DX = 0.0 ! ! D64 D(23,15,22,16) 19.1052 -DE/DX = 0.0 ! ! D65 D(18,15,23,17) 102.0614 -DE/DX = 0.0 ! ! D66 D(21,15,23,17) -137.6946 -DE/DX = 0.0 ! ! D67 D(22,15,23,17) -19.1053 -DE/DX = 0.0 ! ! D68 D(3,16,17,6) 0.0 -DE/DX = 0.0 ! ! D69 D(3,16,17,20) 121.5614 -DE/DX = 0.0 ! ! D70 D(3,16,17,23) -122.631 -DE/DX = 0.0 ! ! D71 D(19,16,17,6) -121.5614 -DE/DX = 0.0 ! ! D72 D(19,16,17,20) 0.0 -DE/DX = 0.0 ! ! D73 D(19,16,17,23) 115.8076 -DE/DX = 0.0 ! ! D74 D(22,16,17,6) 122.631 -DE/DX = 0.0 ! ! D75 D(22,16,17,20) -115.8076 -DE/DX = 0.0 ! ! D76 D(22,16,17,23) 0.0 -DE/DX = 0.0 ! ! D77 D(3,16,22,15) 108.3166 -DE/DX = 0.0 ! ! D78 D(17,16,22,15) -11.4392 -DE/DX = 0.0 ! ! D79 D(19,16,22,15) -130.514 -DE/DX = 0.0 ! ! D80 D(6,17,23,15) -108.3166 -DE/DX = 0.0 ! ! D81 D(16,17,23,15) 11.4393 -DE/DX = 0.0 ! ! D82 D(20,17,23,15) 130.5141 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.004480 0.799349 -0.006739 2 6 0 -1.004479 -0.540173 -0.006743 3 6 0 -2.226437 -1.166128 0.632969 4 6 0 -2.324070 -0.647722 2.094763 5 6 0 -2.324070 0.906886 2.094767 6 6 0 -2.226438 1.425299 0.632976 7 1 0 -0.198743 1.405341 -0.412785 8 1 0 -0.198742 -1.146162 -0.412792 9 1 0 -2.202257 -2.259700 0.610427 10 1 0 -2.202259 2.518872 0.610439 11 1 0 -1.477918 1.297975 2.668404 12 1 0 -3.233706 1.306421 2.554846 13 1 0 -1.477917 -1.038813 2.668398 14 1 0 -3.233705 -1.047260 2.554840 15 6 0 -5.314574 0.129584 0.965465 16 6 0 -3.451241 -0.647727 -0.165264 17 6 0 -3.451242 0.906901 -0.165260 18 1 0 -5.195180 0.129581 2.061730 19 1 0 -3.424097 -1.055951 -1.180281 20 1 0 -3.424098 1.315130 -1.180275 21 1 0 -6.382808 0.129584 0.715969 22 8 0 -4.709196 -1.015344 0.402083 23 8 0 -4.709197 1.274515 0.402088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339522 0.000000 3 C 2.401146 1.514672 0.000000 4 C 2.872568 2.483790 1.554065 0.000000 5 C 2.483790 2.872568 2.538459 1.554609 0.000000 6 C 1.514672 2.401146 2.591427 2.538459 1.554065 7 H 1.086881 2.144553 3.437673 3.875549 3.324649 8 H 2.144553 1.086881 2.281570 3.324649 3.875549 9 H 3.342656 2.184569 1.094072 2.194667 3.499339 10 H 2.184569 3.342656 3.685147 3.499339 2.194667 11 H 2.762094 3.280144 3.282541 2.197902 1.094524 12 H 3.433408 3.865372 3.289635 2.204040 1.094869 13 H 3.280144 2.762094 2.172432 1.094524 2.197902 14 H 3.865372 3.433408 2.173087 1.094869 2.204040 15 C 4.468856 4.468857 3.365414 3.289777 3.289777 16 C 2.847069 2.454250 1.551149 2.525517 2.965649 17 C 2.454250 2.847069 2.536684 2.965649 2.525517 18 H 4.721136 4.721136 3.540291 2.974654 2.974654 19 H 3.267091 2.738206 2.175869 3.478883 3.973503 20 H 2.738205 3.267091 3.298316 3.973503 3.478883 21 H 5.467843 5.467844 4.354444 4.356448 4.356448 22 O 4.145500 3.757373 2.498027 2.947735 3.499853 23 O 3.757373 4.145500 3.489146 3.499854 2.947735 6 7 8 9 10 6 C 0.000000 7 H 2.281570 0.000000 8 H 3.437673 2.551503 0.000000 9 H 3.685147 4.300414 2.510183 0.000000 10 H 1.094072 2.510183 4.300414 4.778572 0.000000 11 H 2.172432 3.337895 4.135682 4.173366 2.500096 12 H 2.173087 4.245895 4.902351 4.190689 2.512894 13 H 3.282541 4.135682 3.337895 2.500096 4.173366 14 H 3.289635 4.902351 4.245895 2.512894 4.190689 15 C 3.365414 5.449666 5.449666 3.939701 3.939701 16 C 2.536684 3.854231 3.299767 2.181769 3.491277 17 C 1.551149 3.299767 3.854231 3.491277 2.181769 18 H 3.540290 5.719718 5.719718 4.095428 4.095428 19 H 3.298316 4.129154 3.316639 2.479625 4.180780 20 H 2.175869 3.316639 4.129154 4.180780 2.479625 21 H 4.354444 6.414383 6.414383 4.816308 4.816308 22 O 3.489146 5.183426 4.585338 2.806522 4.338067 23 O 2.498027 4.585338 5.183427 4.338067 2.806522 11 12 13 14 15 11 H 0.000000 12 H 1.759477 0.000000 13 H 2.336787 2.931861 0.000000 14 H 2.931861 2.353681 1.759477 0.000000 15 C 4.357186 2.870730 4.357186 2.870730 0.000000 16 C 3.963513 3.356339 3.475140 2.757882 2.314037 17 C 3.475140 2.757883 3.963513 3.356340 2.314037 18 H 3.943505 2.339978 3.943506 2.339978 1.102748 19 H 4.913345 4.423599 4.312800 3.739981 3.095742 20 H 4.312800 3.739981 4.913344 4.423599 3.095742 21 H 5.406948 3.831874 5.406948 3.831874 1.096984 22 O 4.574802 3.493144 3.946885 2.610068 1.412354 23 O 3.946885 2.610069 4.574802 3.493145 1.412354 16 17 18 19 20 16 C 0.000000 17 C 1.554628 0.000000 18 H 2.933434 2.933434 0.000000 19 H 1.094369 2.209930 3.879801 0.000000 20 H 2.209930 1.094369 3.879801 2.371081 0.000000 21 H 3.158302 3.158302 1.794863 3.708804 3.708805 22 O 1.428102 2.366295 2.073998 2.038873 3.096198 23 O 2.366295 1.428102 2.073998 3.096198 2.038872 21 22 23 21 H 0.000000 22 O 2.051917 0.000000 23 O 2.051917 2.289859 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.018641 0.669762 -0.669543 2 6 0 2.018642 -0.669761 -0.669543 3 6 0 0.797442 -1.295713 -0.028385 4 6 0 0.701538 -0.777305 1.433523 5 6 0 0.701538 0.777304 1.433523 6 6 0 0.797441 1.295713 -0.028384 7 1 0 2.823898 1.275752 -1.076543 8 1 0 2.823898 -1.275751 -1.076544 9 1 0 0.821594 -2.389286 -0.050953 10 1 0 0.821593 2.389286 -0.050951 11 1 0 1.548368 1.168393 2.006158 12 1 0 -0.207553 1.176840 1.894677 13 1 0 1.548368 -1.168394 2.006157 14 1 0 -0.207553 -1.176841 1.894676 15 6 0 -2.290300 0.000000 0.307761 16 6 0 -0.428306 -0.777314 -0.825169 17 6 0 -0.428306 0.777314 -0.825169 18 1 0 -2.169609 0.000000 1.403884 19 1 0 -0.402363 -1.185540 -1.840217 20 1 0 -0.402363 1.185541 -1.840216 21 1 0 -3.358829 0.000000 0.059530 22 8 0 -1.685589 -1.144930 -0.256334 23 8 0 -1.685589 1.144930 -0.256334 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0115095 1.1809845 1.0821724 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.15183 -19.15183 -10.27628 -10.23798 -10.23780 Alpha occ. eigenvalues -- -10.19216 -10.19213 -10.18532 -10.18448 -10.18257 Alpha occ. eigenvalues -- -10.18239 -1.08218 -0.99186 -0.86267 -0.75237 Alpha occ. eigenvalues -- -0.74956 -0.74118 -0.64157 -0.61847 -0.59224 Alpha occ. eigenvalues -- -0.58780 -0.52794 -0.50955 -0.49770 -0.48526 Alpha occ. eigenvalues -- -0.44835 -0.43796 -0.43331 -0.40530 -0.40504 Alpha occ. eigenvalues -- -0.39495 -0.38605 -0.37601 -0.35193 -0.33597 Alpha occ. eigenvalues -- -0.32368 -0.30711 -0.29996 -0.26220 -0.26126 Alpha occ. eigenvalues -- -0.23774 Alpha virt. eigenvalues -- 0.01200 0.08131 0.10153 0.10908 0.13089 Alpha virt. eigenvalues -- 0.13592 0.14062 0.14499 0.15470 0.17191 Alpha virt. eigenvalues -- 0.17328 0.17610 0.20204 0.20530 0.21067 Alpha virt. eigenvalues -- 0.22024 0.22365 0.22763 0.23991 0.24674 Alpha virt. eigenvalues -- 0.25522 0.28059 0.31709 0.34531 0.39842 Alpha virt. eigenvalues -- 0.42239 0.48767 0.50029 0.51624 0.53863 Alpha virt. eigenvalues -- 0.55204 0.55505 0.56420 0.59579 0.59598 Alpha virt. eigenvalues -- 0.61127 0.62251 0.63524 0.64067 0.66716 Alpha virt. eigenvalues -- 0.67521 0.67865 0.71088 0.71142 0.76824 Alpha virt. eigenvalues -- 0.78468 0.80789 0.81095 0.82502 0.83158 Alpha virt. eigenvalues -- 0.84535 0.84827 0.85255 0.86461 0.86754 Alpha virt. eigenvalues -- 0.88028 0.89900 0.91603 0.92073 0.93371 Alpha virt. eigenvalues -- 0.94089 0.94859 0.96365 1.02682 1.03206 Alpha virt. eigenvalues -- 1.08793 1.10655 1.11224 1.16005 1.17479 Alpha virt. eigenvalues -- 1.19825 1.21352 1.25605 1.30469 1.33021 Alpha virt. eigenvalues -- 1.37306 1.39221 1.48523 1.48891 1.53244 Alpha virt. eigenvalues -- 1.58331 1.60900 1.62663 1.63874 1.67144 Alpha virt. eigenvalues -- 1.69920 1.71229 1.74329 1.76614 1.77146 Alpha virt. eigenvalues -- 1.78117 1.83546 1.83724 1.87127 1.90599 Alpha virt. eigenvalues -- 1.92547 1.93274 1.99707 2.01135 2.01480 Alpha virt. eigenvalues -- 2.02178 2.05147 2.05680 2.07263 2.09644 Alpha virt. eigenvalues -- 2.12497 2.12960 2.18738 2.21056 2.21616 Alpha virt. eigenvalues -- 2.24408 2.26305 2.31062 2.36655 2.37321 Alpha virt. eigenvalues -- 2.39123 2.41233 2.44114 2.46303 2.46838 Alpha virt. eigenvalues -- 2.48834 2.54457 2.57286 2.62386 2.66999 Alpha virt. eigenvalues -- 2.67646 2.69547 2.70666 2.72697 2.77713 Alpha virt. eigenvalues -- 2.82174 2.82568 2.86896 2.89868 2.92677 Alpha virt. eigenvalues -- 2.99072 3.15595 4.01866 4.17455 4.21396 Alpha virt. eigenvalues -- 4.26807 4.27413 4.41456 4.42803 4.56006 Alpha virt. eigenvalues -- 4.56467 4.71280 5.03156 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.15183 -19.15183 -10.27628 -10.23798 -10.23780 1 1 C 1S 0.00002 0.00002 -0.00003 -0.00009 -0.00008 2 2S 0.00011 0.00009 -0.00009 -0.00022 -0.00022 3 2PX -0.00003 -0.00002 0.00002 0.00007 0.00009 4 2PY 0.00001 -0.00001 0.00005 0.00002 -0.00004 5 2PZ 0.00001 0.00000 0.00002 -0.00002 -0.00011 6 3S -0.00101 -0.00046 0.00015 0.00059 -0.00006 7 3PX 0.00059 0.00025 -0.00033 -0.00023 -0.00018 8 3PY 0.00029 -0.00006 -0.00029 0.00011 0.00053 9 3PZ -0.00019 -0.00004 0.00014 0.00008 0.00009 10 4XX 0.00000 0.00000 0.00000 0.00001 0.00001 11 4YY 0.00003 0.00003 -0.00002 -0.00005 -0.00014 12 4ZZ 0.00005 0.00006 -0.00003 -0.00011 -0.00012 13 4XY 0.00000 0.00001 0.00000 -0.00001 0.00004 14 4XZ 0.00001 0.00000 -0.00002 0.00004 0.00006 15 4YZ -0.00001 0.00000 0.00000 0.00006 0.00003 16 2 C 1S -0.00002 0.00002 -0.00003 -0.00009 0.00008 17 2S -0.00011 0.00009 -0.00009 -0.00022 0.00022 18 2PX 0.00003 -0.00002 0.00002 0.00007 -0.00009 19 2PY 0.00001 0.00001 -0.00005 -0.00002 -0.00004 20 2PZ -0.00001 0.00000 0.00002 -0.00002 0.00011 21 3S 0.00101 -0.00046 0.00015 0.00059 0.00006 22 3PX -0.00059 0.00025 -0.00033 -0.00023 0.00018 23 3PY 0.00029 0.00006 0.00029 -0.00011 0.00053 24 3PZ 0.00019 -0.00004 0.00014 0.00008 -0.00009 25 4XX 0.00000 0.00000 0.00000 0.00001 -0.00001 26 4YY -0.00003 0.00003 -0.00002 -0.00005 0.00014 27 4ZZ -0.00005 0.00006 -0.00003 -0.00011 0.00012 28 4XY 0.00000 -0.00001 0.00000 0.00001 0.00004 29 4XZ -0.00001 0.00000 -0.00002 0.00004 -0.00006 30 4YZ -0.00001 0.00000 0.00000 -0.00006 0.00003 31 3 C 1S 0.00000 0.00001 0.00005 0.00134 -0.00129 32 2S -0.00001 0.00004 0.00020 -0.00023 0.00056 33 2PX 0.00003 -0.00005 0.00000 0.00008 0.00023 34 2PY -0.00001 0.00000 0.00004 -0.00006 0.00005 35 2PZ -0.00001 0.00001 0.00003 -0.00001 0.00025 36 3S -0.00048 0.00012 -0.00126 0.00329 -0.00682 37 3PX -0.00015 0.00026 0.00031 -0.00184 0.00257 38 3PY -0.00019 0.00002 -0.00080 0.00067 -0.00225 39 3PZ -0.00003 -0.00026 -0.00064 -0.00045 0.00021 40 4XX -0.00002 0.00000 0.00002 -0.00023 0.00014 41 4YY -0.00002 0.00002 0.00003 -0.00012 0.00023 42 4ZZ -0.00001 0.00002 0.00004 -0.00023 0.00025 43 4XY -0.00002 0.00003 0.00003 -0.00002 0.00006 44 4XZ 0.00002 0.00000 0.00004 -0.00006 0.00006 45 4YZ -0.00001 0.00000 -0.00002 0.00003 -0.00001 46 4 C 1S -0.00001 -0.00001 -0.00005 -0.00010 0.00017 47 2S -0.00001 -0.00007 -0.00012 -0.00020 0.00046 48 2PX 0.00005 -0.00001 0.00010 0.00012 -0.00015 49 2PY 0.00000 -0.00003 -0.00004 -0.00004 -0.00004 50 2PZ 0.00003 -0.00002 0.00000 0.00015 -0.00026 51 3S 0.00012 0.00038 0.00102 0.00002 -0.00081 52 3PX -0.00018 -0.00008 -0.00031 -0.00055 0.00164 53 3PY 0.00008 -0.00003 -0.00011 0.00016 -0.00106 54 3PZ -0.00022 -0.00005 -0.00051 -0.00019 0.00037 55 4XX -0.00003 -0.00002 -0.00008 -0.00006 0.00011 56 4YY -0.00001 -0.00002 -0.00006 -0.00010 0.00014 57 4ZZ -0.00001 -0.00002 0.00000 -0.00006 0.00016 58 4XY -0.00001 0.00000 0.00004 -0.00002 0.00008 59 4XZ -0.00003 0.00002 -0.00002 0.00005 -0.00005 60 4YZ 0.00000 0.00000 0.00002 0.00001 0.00008 61 5 C 1S 0.00001 -0.00001 -0.00005 -0.00010 -0.00017 62 2S 0.00001 -0.00007 -0.00012 -0.00020 -0.00046 63 2PX -0.00005 -0.00001 0.00010 0.00012 0.00015 64 2PY 0.00000 0.00003 0.00004 0.00004 -0.00004 65 2PZ -0.00003 -0.00002 0.00000 0.00015 0.00026 66 3S -0.00012 0.00038 0.00102 0.00002 0.00081 67 3PX 0.00018 -0.00008 -0.00031 -0.00055 -0.00164 68 3PY 0.00008 0.00003 0.00011 -0.00016 -0.00106 69 3PZ 0.00022 -0.00005 -0.00051 -0.00019 -0.00037 70 4XX 0.00003 -0.00002 -0.00008 -0.00006 -0.00011 71 4YY 0.00001 -0.00002 -0.00006 -0.00010 -0.00014 72 4ZZ 0.00001 -0.00002 0.00000 -0.00006 -0.00016 73 4XY -0.00001 0.00000 -0.00004 0.00002 0.00008 74 4XZ 0.00003 0.00002 -0.00002 0.00005 0.00005 75 4YZ 0.00000 0.00000 -0.00002 -0.00001 0.00008 76 6 C 1S 0.00000 0.00001 0.00005 0.00134 0.00129 77 2S 0.00001 0.00004 0.00020 -0.00023 -0.00056 78 2PX -0.00003 -0.00005 0.00000 0.00008 -0.00023 79 2PY -0.00001 0.00000 -0.00004 0.00006 0.00005 80 2PZ 0.00001 0.00001 0.00003 -0.00001 -0.00025 81 3S 0.00048 0.00012 -0.00126 0.00329 0.00682 82 3PX 0.00015 0.00026 0.00031 -0.00184 -0.00257 83 3PY -0.00019 -0.00002 0.00080 -0.00067 -0.00225 84 3PZ 0.00003 -0.00026 -0.00064 -0.00045 -0.00021 85 4XX 0.00002 0.00000 0.00002 -0.00023 -0.00014 86 4YY 0.00002 0.00002 0.00003 -0.00012 -0.00023 87 4ZZ 0.00001 0.00002 0.00004 -0.00023 -0.00025 88 4XY -0.00002 -0.00003 -0.00003 0.00002 0.00006 89 4XZ -0.00002 0.00000 0.00004 -0.00006 -0.00006 90 4YZ -0.00001 0.00000 0.00002 -0.00003 -0.00001 91 7 H 1S -0.00002 0.00001 0.00004 0.00001 -0.00001 92 2S -0.00017 -0.00004 0.00018 0.00000 -0.00004 93 8 H 1S 0.00002 0.00001 0.00004 0.00001 0.00001 94 2S 0.00017 -0.00004 0.00018 0.00000 0.00004 95 9 H 1S -0.00001 0.00001 0.00000 -0.00014 0.00010 96 2S -0.00004 0.00001 -0.00026 0.00016 -0.00019 97 10 H 1S 0.00001 0.00001 0.00000 -0.00014 -0.00010 98 2S 0.00004 0.00001 -0.00026 0.00016 0.00019 99 11 H 1S -0.00003 -0.00002 0.00000 0.00003 0.00009 100 2S -0.00013 -0.00001 0.00017 0.00048 0.00100 101 12 H 1S 0.00007 0.00002 -0.00009 -0.00002 -0.00019 102 2S -0.00010 -0.00017 -0.00016 -0.00039 -0.00046 103 13 H 1S 0.00003 -0.00002 0.00000 0.00003 -0.00009 104 2S 0.00013 -0.00001 0.00017 0.00048 -0.00100 105 14 H 1S -0.00007 0.00002 -0.00009 -0.00002 0.00019 106 2S 0.00009 -0.00017 -0.00016 -0.00039 0.00046 107 15 C 1S 0.00000 0.00002 0.99305 0.00004 0.00000 108 2S 0.00000 0.00040 0.04869 -0.00066 0.00000 109 2PX 0.00000 0.00018 0.00080 -0.00003 0.00000 110 2PY 0.00043 0.00000 0.00000 0.00000 -0.00016 111 2PZ 0.00000 -0.00021 -0.00055 -0.00008 0.00000 112 3S 0.00000 -0.00298 -0.01388 0.00267 0.00000 113 3PX 0.00000 -0.00054 -0.00080 0.00169 0.00000 114 3PY -0.00121 0.00000 0.00000 0.00000 -0.00002 115 3PZ 0.00000 0.00067 -0.00020 -0.00042 0.00000 116 4XX 0.00000 0.00008 -0.00873 0.00008 0.00000 117 4YY 0.00000 0.00037 -0.00871 -0.00002 0.00000 118 4ZZ 0.00000 0.00008 -0.00878 -0.00010 0.00000 119 4XY 0.00012 0.00000 0.00000 0.00000 -0.00001 120 4XZ 0.00000 -0.00008 -0.00005 -0.00021 0.00000 121 4YZ -0.00015 0.00000 0.00000 0.00000 -0.00004 122 16 C 1S -0.00001 0.00000 -0.00016 0.70222 -0.70258 123 2S -0.00011 0.00018 -0.00039 0.03511 -0.03656 124 2PX 0.00025 -0.00020 -0.00001 -0.00041 0.00030 125 2PY 0.00009 -0.00009 -0.00015 0.00009 0.00004 126 2PZ -0.00011 0.00008 -0.00001 0.00042 -0.00051 127 3S 0.00168 -0.00125 0.00126 -0.01053 0.02626 128 3PX -0.00128 0.00067 -0.00074 -0.00038 0.00034 129 3PY -0.00024 0.00038 0.00050 0.00064 0.00514 130 3PZ 0.00052 -0.00015 0.00090 -0.00151 0.00480 131 4XX -0.00018 0.00012 0.00011 -0.00614 0.00587 132 4YY -0.00010 0.00001 -0.00007 -0.00643 0.00582 133 4ZZ -0.00004 0.00002 -0.00005 -0.00608 0.00569 134 4XY -0.00006 0.00007 -0.00003 0.00006 0.00001 135 4XZ 0.00006 -0.00005 -0.00014 -0.00009 0.00006 136 4YZ 0.00002 -0.00004 0.00001 0.00011 0.00003 137 17 C 1S 0.00001 0.00000 -0.00016 0.70221 0.70258 138 2S 0.00011 0.00018 -0.00039 0.03511 0.03656 139 2PX -0.00025 -0.00020 -0.00001 -0.00041 -0.00030 140 2PY 0.00009 0.00009 0.00015 -0.00009 0.00004 141 2PZ 0.00011 0.00008 -0.00001 0.00042 0.00051 142 3S -0.00168 -0.00125 0.00126 -0.01053 -0.02626 143 3PX 0.00128 0.00067 -0.00074 -0.00038 -0.00034 144 3PY -0.00024 -0.00038 -0.00050 -0.00064 0.00514 145 3PZ -0.00052 -0.00015 0.00090 -0.00151 -0.00480 146 4XX 0.00018 0.00012 0.00011 -0.00614 -0.00587 147 4YY 0.00010 0.00001 -0.00007 -0.00643 -0.00582 148 4ZZ 0.00004 0.00002 -0.00005 -0.00608 -0.00569 149 4XY -0.00006 -0.00007 0.00003 -0.00006 0.00001 150 4XZ -0.00006 -0.00005 -0.00014 -0.00009 -0.00006 151 4YZ 0.00002 0.00004 -0.00001 -0.00011 0.00003 152 18 H 1S 0.00000 0.00013 -0.00003 -0.00017 0.00000 153 2S 0.00000 0.00006 0.00294 -0.00031 0.00000 154 19 H 1S -0.00007 0.00008 0.00005 -0.00019 -0.00015 155 2S 0.00002 0.00009 0.00025 0.00147 -0.00095 156 20 H 1S 0.00007 0.00008 0.00005 -0.00019 0.00015 157 2S -0.00002 0.00009 0.00025 0.00147 0.00095 158 21 H 1S 0.00000 0.00017 -0.00018 -0.00001 0.00000 159 2S 0.00000 0.00012 0.00230 0.00035 0.00000 160 22 O 1S -0.70132 0.70256 -0.00008 -0.00007 0.00019 161 2S -0.01812 0.01824 -0.00003 -0.00010 0.00066 162 2PX -0.00023 0.00023 0.00010 -0.00009 0.00006 163 2PY -0.00060 0.00057 -0.00002 0.00001 0.00002 164 2PZ -0.00003 0.00006 -0.00006 0.00005 0.00000 165 3S -0.00949 0.00935 0.00133 0.00109 -0.00555 166 3PX -0.00033 0.00020 -0.00062 0.00055 -0.00151 167 3PY -0.00023 0.00038 -0.00027 -0.00042 -0.00060 168 3PZ 0.00006 -0.00009 0.00032 -0.00027 0.00005 169 4XX 0.00585 -0.00583 -0.00018 -0.00036 0.00054 170 4YY 0.00584 -0.00592 -0.00050 -0.00005 0.00049 171 4ZZ 0.00583 -0.00582 0.00000 -0.00017 0.00042 172 4XY -0.00001 0.00000 0.00016 -0.00008 0.00010 173 4XZ -0.00001 0.00004 0.00017 0.00022 -0.00029 174 4YZ 0.00002 -0.00002 -0.00022 0.00002 -0.00009 175 23 O 1S 0.70255 0.70133 -0.00008 -0.00007 -0.00019 176 2S 0.01816 0.01821 -0.00003 -0.00010 -0.00066 177 2PX 0.00023 0.00023 0.00010 -0.00009 -0.00006 178 2PY -0.00060 -0.00057 0.00002 -0.00001 0.00002 179 2PZ 0.00003 0.00006 -0.00006 0.00005 0.00000 180 3S 0.00950 0.00934 0.00133 0.00109 0.00555 181 3PX 0.00033 0.00020 -0.00062 0.00055 0.00151 182 3PY -0.00023 -0.00038 0.00027 0.00042 -0.00060 183 3PZ -0.00006 -0.00009 0.00032 -0.00027 -0.00005 184 4XX -0.00586 -0.00582 -0.00018 -0.00036 -0.00054 185 4YY -0.00585 -0.00591 -0.00050 -0.00005 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0.33522 99 11 H 1S 0.53167 100 2S 0.32674 101 12 H 1S 0.53027 102 2S 0.31902 103 13 H 1S 0.53167 104 2S 0.32674 105 14 H 1S 0.53027 106 2S 0.31902 107 15 C 1S 1.99196 108 2S 0.70804 109 2PX 0.72340 110 2PY 0.54088 111 2PZ 0.72453 112 3S 0.44539 113 3PX 0.23825 114 3PY 0.10383 115 3PZ 0.23919 116 4XX 0.01351 117 4YY 0.00486 118 4ZZ 0.01365 119 4XY 0.01898 120 4XZ 0.00674 121 4YZ 0.02047 122 16 C 1S 1.99264 123 2S 0.69815 124 2PX 0.60438 125 2PY 0.70706 126 2PZ 0.71233 127 3S 0.48228 128 3PX 0.13475 129 3PY 0.23681 130 3PZ 0.25907 131 4XX 0.00560 132 4YY -0.00070 133 4ZZ 0.00763 134 4XY 0.01050 135 4XZ 0.01486 136 4YZ 0.00797 137 17 C 1S 1.99264 138 2S 0.69815 139 2PX 0.60438 140 2PY 0.70706 141 2PZ 0.71233 142 3S 0.48228 143 3PX 0.13475 144 3PY 0.23681 145 3PZ 0.25907 146 4XX 0.00560 147 4YY -0.00070 148 4ZZ 0.00763 149 4XY 0.01050 150 4XZ 0.01486 151 4YZ 0.00797 152 18 H 1S 0.54351 153 2S 0.33701 154 19 H 1S 0.53953 155 2S 0.31925 156 20 H 1S 0.53953 157 2S 0.31925 158 21 H 1S 0.54159 159 2S 0.31470 160 22 O 1S 1.99233 161 2S 0.89296 162 2PX 0.89246 163 2PY 0.95956 164 2PZ 1.06569 165 3S 1.01998 166 3PX 0.48929 167 3PY 0.56353 168 3PZ 0.62281 169 4XX 0.00515 170 4YY -0.00267 171 4ZZ -0.00986 172 4XY 0.00757 173 4XZ 0.00338 174 4YZ 0.00547 175 23 O 1S 1.99233 176 2S 0.89296 177 2PX 0.89246 178 2PY 0.95956 179 2PZ 1.06569 180 3S 1.01998 181 3PX 0.48929 182 3PY 0.56353 183 3PZ 0.62281 184 4XX 0.00515 185 4YY -0.00267 186 4ZZ -0.00986 187 4XY 0.00757 188 4XZ 0.00338 189 4YZ 0.00547 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.978397 0.654522 -0.051474 -0.033367 -0.025714 0.345816 2 C 0.654522 4.978397 0.345816 -0.025714 -0.033367 -0.051474 3 C -0.051474 0.345816 5.070549 0.345633 -0.039856 0.009581 4 C -0.033367 -0.025714 0.345633 5.086298 0.357692 -0.039856 5 C -0.025714 -0.033367 -0.039856 0.357692 5.086298 0.345633 6 C 0.345816 -0.051474 0.009581 -0.039856 0.345633 5.070549 7 H 0.366283 -0.047069 0.005506 -0.000176 0.003483 -0.041981 8 H -0.047069 0.366283 -0.041981 0.003483 -0.000176 0.005506 9 H 0.006776 -0.035311 0.370090 -0.040577 0.005162 -0.000011 10 H -0.035311 0.006776 -0.000011 0.005162 -0.040577 0.370090 11 H -0.004798 0.002125 0.001613 -0.030335 0.368588 -0.030500 12 H 0.005132 0.000880 0.001503 -0.032808 0.362107 -0.033509 13 H 0.002125 -0.004798 -0.030500 0.368588 -0.030335 0.001613 14 H 0.000880 0.005132 -0.033509 0.362107 -0.032808 0.001503 15 C -0.000127 -0.000127 0.001076 0.000601 0.000601 0.001076 16 C -0.017402 -0.033692 0.347115 -0.025786 -0.024581 -0.048202 17 C -0.033692 -0.017402 -0.048202 -0.024581 -0.025786 0.347115 18 H -0.000110 -0.000110 0.002675 -0.001133 -0.001133 0.002675 19 H 0.001584 0.002431 -0.063394 0.006121 0.000110 0.003266 20 H 0.002431 0.001584 0.003266 0.000110 0.006121 -0.063394 21 H 0.000015 0.000015 -0.000426 0.000148 0.000148 -0.000426 22 O 0.000846 0.002474 -0.045176 -0.001633 0.000883 -0.001098 23 O 0.002474 0.000846 -0.001098 0.000883 -0.001633 -0.045176 7 8 9 10 11 12 1 C 0.366283 -0.047069 0.006776 -0.035311 -0.004798 0.005132 2 C -0.047069 0.366283 -0.035311 0.006776 0.002125 0.000880 3 C 0.005506 -0.041981 0.370090 -0.000011 0.001613 0.001503 4 C -0.000176 0.003483 -0.040577 0.005162 -0.030335 -0.032808 5 C 0.003483 -0.000176 0.005162 -0.040577 0.368588 0.362107 6 C -0.041981 0.005506 -0.000011 0.370090 -0.030500 -0.033509 7 H 0.592959 -0.006582 -0.000131 -0.005881 0.000493 -0.000181 8 H -0.006582 0.592959 -0.005881 -0.000131 -0.000003 0.000019 9 H -0.000131 -0.005881 0.610101 0.000000 -0.000145 -0.000134 10 H -0.005881 -0.000131 0.000000 0.610101 -0.002393 -0.001200 11 H 0.000493 -0.000003 -0.000145 -0.002393 0.591211 -0.035696 12 H -0.000181 0.000019 -0.000134 -0.001200 -0.035696 0.587263 13 H -0.000003 0.000493 -0.002393 -0.000145 -0.010652 0.004162 14 H 0.000019 -0.000181 -0.001200 -0.000134 0.004162 -0.009996 15 C 0.000001 0.000001 -0.000360 -0.000360 0.000015 -0.000480 16 C 0.000008 0.002220 -0.036973 0.005517 0.000201 0.002526 17 C 0.002220 0.000008 0.005517 -0.036973 0.004510 -0.009894 18 H 0.000000 0.000000 0.000073 0.000073 0.000022 0.000190 19 H 0.000010 0.000333 -0.004994 -0.000168 0.000008 -0.000040 20 H 0.000333 0.000010 -0.000168 -0.004994 -0.000159 0.000255 21 H 0.000000 0.000000 -0.000002 -0.000002 -0.000002 0.000119 22 O 0.000003 -0.000051 0.000839 -0.000074 -0.000019 -0.000389 23 O -0.000051 0.000003 -0.000074 0.000839 0.000158 0.009462 13 14 15 16 17 18 1 C 0.002125 0.000880 -0.000127 -0.017402 -0.033692 -0.000110 2 C -0.004798 0.005132 -0.000127 -0.033692 -0.017402 -0.000110 3 C -0.030500 -0.033509 0.001076 0.347115 -0.048202 0.002675 4 C 0.368588 0.362107 0.000601 -0.025786 -0.024581 -0.001133 5 C -0.030335 -0.032808 0.000601 -0.024581 -0.025786 -0.001133 6 C 0.001613 0.001503 0.001076 -0.048202 0.347115 0.002675 7 H -0.000003 0.000019 0.000001 0.000008 0.002220 0.000000 8 H 0.000493 -0.000181 0.000001 0.002220 0.000008 0.000000 9 H -0.002393 -0.001200 -0.000360 -0.036973 0.005517 0.000073 10 H -0.000145 -0.000134 -0.000360 0.005517 -0.036973 0.000073 11 H -0.010652 0.004162 0.000015 0.000201 0.004510 0.000022 12 H 0.004162 -0.009996 -0.000480 0.002526 -0.009894 0.000190 13 H 0.591211 -0.035696 0.000015 0.004510 0.000201 0.000022 14 H -0.035696 0.587263 -0.000480 -0.009894 0.002526 0.000190 15 C 0.000015 -0.000480 4.641961 -0.057771 -0.057771 0.352789 16 C 0.004510 -0.009894 -0.057771 4.895962 0.330848 0.002012 17 C 0.000201 0.002526 -0.057771 0.330848 4.895962 0.002012 18 H 0.000022 0.000190 0.352789 0.002012 0.002012 0.701781 19 H -0.000159 0.000255 0.005694 0.375349 -0.036497 -0.000608 20 H 0.000008 -0.000040 0.005694 -0.036497 0.375349 -0.000608 21 H -0.000002 0.000119 0.373222 0.002830 0.002830 -0.073481 22 O 0.000158 0.009462 0.264208 0.227049 -0.032038 -0.053405 23 O -0.000019 -0.000389 0.264208 -0.032038 0.227049 -0.053405 19 20 21 22 23 1 C 0.001584 0.002431 0.000015 0.000846 0.002474 2 C 0.002431 0.001584 0.000015 0.002474 0.000846 3 C -0.063394 0.003266 -0.000426 -0.045176 -0.001098 4 C 0.006121 0.000110 0.000148 -0.001633 0.000883 5 C 0.000110 0.006121 0.000148 0.000883 -0.001633 6 C 0.003266 -0.063394 -0.000426 -0.001098 -0.045176 7 H 0.000010 0.000333 0.000000 0.000003 -0.000051 8 H 0.000333 0.000010 0.000000 -0.000051 0.000003 9 H -0.004994 -0.000168 -0.000002 0.000839 -0.000074 10 H -0.000168 -0.004994 -0.000002 -0.000074 0.000839 11 H 0.000008 -0.000159 -0.000002 -0.000019 0.000158 12 H -0.000040 0.000255 0.000119 -0.000389 0.009462 13 H -0.000159 0.000008 -0.000002 0.000158 -0.000019 14 H 0.000255 -0.000040 0.000119 0.009462 -0.000389 15 C 0.005694 0.005694 0.373222 0.264208 0.264208 16 C 0.375349 -0.036497 0.002830 0.227049 -0.032038 17 C -0.036497 0.375349 0.002830 -0.032038 0.227049 18 H -0.000608 -0.000608 -0.073481 -0.053405 -0.053405 19 H 0.615009 -0.006017 0.000248 -0.042461 0.002697 20 H -0.006017 0.615009 0.000248 0.002697 -0.042461 21 H 0.000248 0.000248 0.617887 -0.033600 -0.033600 22 O -0.042461 0.002697 -0.033600 8.257474 -0.048509 23 O 0.002697 -0.042461 -0.033600 -0.048509 8.257474 Mulliken charges: 1 1 C -0.118214 2 C -0.118214 3 C -0.148797 4 C -0.280859 5 C -0.280859 6 C -0.148797 7 H 0.130735 8 H 0.130735 9 H 0.129801 10 H 0.129801 11 H 0.141596 12 H 0.150711 13 H 0.141596 14 H 0.150711 15 C 0.206314 16 C 0.126688 17 C 0.126688 18 H 0.119481 19 H 0.141226 20 H 0.141226 21 H 0.143711 22 O -0.507639 23 O -0.507639 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.012520 2 C 0.012520 3 C -0.018996 4 C 0.011448 5 C 0.011448 6 C -0.018996 15 C 0.469506 16 C 0.267914 17 C 0.267914 22 O -0.507639 23 O -0.507639 Electronic spatial extent (au): = 1323.8370 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3957 Y= 0.0000 Z= 0.1070 Tot= 1.3998 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.4598 YY= -66.6803 ZZ= -63.5026 XY= 0.0000 XZ= -2.2499 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4211 YY= -1.7994 ZZ= 1.3783 XY= 0.0000 XZ= -2.2499 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.0227 YYY= 0.0000 ZZZ= -2.8512 XYY= 8.7965 XXY= 0.0000 XXZ= 1.5951 XZZ= -5.9706 YZZ= 0.0000 YYZ= -2.2180 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -849.6981 YYYY= -446.1377 ZZZZ= -383.2129 XXXY= 0.0000 XXXZ= -18.3469 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 7.7474 ZZZY= 0.0000 XXYY= -234.1630 XXZZ= -209.6012 YYZZ= -135.8000 XXYZ= 0.0000 YYXZ= -4.0966 ZZXY= 0.0000 N-N= 6.768649460903D+02 E-N=-2.518922104202D+03 KE= 4.960157381542D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.151830 29.025953 2 O -19.151826 29.025933 3 O -10.276277 15.888567 4 O -10.237983 15.886701 5 O -10.237799 15.895173 6 O -10.192159 15.895091 7 O -10.192131 15.885741 8 O -10.185321 15.874786 9 O -10.184478 15.888910 10 O -10.182571 15.882785 11 O -10.182389 15.889138 12 O -1.082178 2.272903 13 O -0.991856 2.736009 14 O -0.862673 1.369832 15 O -0.752367 1.586283 16 O -0.749561 1.504885 17 O -0.741182 1.507965 18 O -0.641570 1.710404 19 O -0.618470 1.581058 20 O -0.592237 1.505139 21 O -0.587799 1.480913 22 O -0.527941 1.019404 23 O -0.509546 1.090733 24 O -0.497701 1.537376 25 O -0.485261 1.473044 26 O -0.448349 1.147940 27 O -0.437963 1.530531 28 O -0.433314 1.390922 29 O -0.405296 1.380799 30 O -0.405045 1.341059 31 O -0.394954 1.177187 32 O -0.386049 1.201117 33 O -0.376009 1.489380 34 O -0.351925 1.595999 35 O -0.335970 2.232278 36 O -0.323676 1.652757 37 O -0.307107 1.458557 38 O -0.299961 1.564031 39 O -0.262197 2.081984 40 O -0.261261 1.597134 41 O -0.237735 1.751467 42 V 0.012001 1.420131 43 V 0.081308 0.928634 44 V 0.101525 1.057251 45 V 0.109084 0.991359 46 V 0.130885 1.874988 47 V 0.135916 1.155917 48 V 0.140622 1.546437 49 V 0.144994 1.066038 50 V 0.154699 1.194918 51 V 0.171914 1.351365 52 V 0.173280 1.563180 53 V 0.176102 1.276554 54 V 0.202035 1.723134 55 V 0.205303 1.205817 56 V 0.210666 1.601306 57 V 0.220243 1.666710 58 V 0.223652 1.690865 59 V 0.227627 1.186316 60 V 0.239906 1.564315 61 V 0.246745 1.897559 62 V 0.255221 1.660890 63 V 0.280589 1.671457 64 V 0.317095 2.495821 65 V 0.345307 1.893877 66 V 0.398420 2.188087 67 V 0.422390 2.115025 68 V 0.487672 1.683426 69 V 0.500291 1.874982 70 V 0.516242 1.797107 71 V 0.538632 1.935799 72 V 0.552038 2.649890 73 V 0.555047 2.022789 74 V 0.564200 2.301578 75 V 0.595792 2.315350 76 V 0.595977 2.435884 77 V 0.611270 2.342558 78 V 0.622505 2.207557 79 V 0.635244 2.521465 80 V 0.640668 2.283227 81 V 0.667164 2.358617 82 V 0.675206 2.460652 83 V 0.678649 2.701694 84 V 0.710876 2.371460 85 V 0.711421 2.257603 86 V 0.768238 2.206850 87 V 0.784683 2.153923 88 V 0.807885 2.693043 89 V 0.810953 2.249217 90 V 0.825025 2.395180 91 V 0.831578 2.609369 92 V 0.845348 2.784467 93 V 0.848273 2.792945 94 V 0.852546 2.492532 95 V 0.864612 2.688592 96 V 0.867537 2.607173 97 V 0.880279 2.586384 98 V 0.899000 2.533279 99 V 0.916035 2.689562 100 V 0.920731 2.403184 101 V 0.933709 2.518214 102 V 0.940891 2.862099 103 V 0.948589 2.797676 104 V 0.963654 2.540167 105 V 1.026822 2.599973 106 V 1.032056 2.802272 107 V 1.087934 2.312710 108 V 1.106550 2.872549 109 V 1.112242 3.112493 110 V 1.160049 2.386141 111 V 1.174790 2.557217 112 V 1.198245 2.562494 113 V 1.213516 2.288457 114 V 1.256045 2.482527 115 V 1.304690 2.609026 116 V 1.330205 2.550721 117 V 1.373058 2.938928 118 V 1.392207 2.868370 119 V 1.485234 2.626407 120 V 1.488909 2.678651 121 V 1.532442 2.725631 122 V 1.583314 2.743487 123 V 1.608996 2.758682 124 V 1.626635 2.900383 125 V 1.638738 2.834855 126 V 1.671435 2.897493 127 V 1.699201 2.985527 128 V 1.712286 3.009314 129 V 1.743286 2.988667 130 V 1.766137 3.038809 131 V 1.771459 3.106089 132 V 1.781175 3.047474 133 V 1.835457 3.347825 134 V 1.837235 3.057170 135 V 1.871272 3.326246 136 V 1.905989 3.274547 137 V 1.925466 3.387346 138 V 1.932741 3.290482 139 V 1.997073 3.524968 140 V 2.011354 3.877178 141 V 2.014799 3.693324 142 V 2.021784 3.390628 143 V 2.051474 3.637614 144 V 2.056797 3.502482 145 V 2.072631 3.515845 146 V 2.096435 3.527796 147 V 2.124975 3.542159 148 V 2.129598 3.629532 149 V 2.187379 3.452639 150 V 2.210559 3.741692 151 V 2.216162 3.874033 152 V 2.244084 3.805931 153 V 2.263054 3.674976 154 V 2.310617 3.759560 155 V 2.366546 3.767897 156 V 2.373210 3.814507 157 V 2.391229 3.785355 158 V 2.412332 3.733804 159 V 2.441143 4.009339 160 V 2.463028 3.895641 161 V 2.468382 3.929054 162 V 2.488339 3.944726 163 V 2.544565 3.988162 164 V 2.572865 4.036114 165 V 2.623856 4.313204 166 V 2.669987 4.162914 167 V 2.676456 4.200245 168 V 2.695471 4.183639 169 V 2.706656 4.236210 170 V 2.726970 4.238459 171 V 2.777135 4.474580 172 V 2.821741 4.340475 173 V 2.825682 4.374270 174 V 2.868957 4.647962 175 V 2.898676 4.626141 176 V 2.926773 4.663691 177 V 2.990721 4.591561 178 V 3.155952 5.126537 179 V 4.018664 10.853948 180 V 4.174555 10.154310 181 V 4.213957 10.609870 182 V 4.268067 10.215057 183 V 4.274132 10.388648 184 V 4.414557 10.638121 185 V 4.428030 10.558972 186 V 4.560060 10.554818 187 V 4.564671 10.637059 188 V 4.712798 11.132477 189 V 5.031561 12.107936 Total kinetic energy from orbitals= 4.960157381542D+02 1|1| IMPERIAL COLLEGE-CHWS-281|FOpt|RB3LYP|6-31G(d)|C9H12O2|LH3115|20- Feb-2018|0||# opt=noeigen freq b3lyp/6-31g(d) geom=connectivity integr al=grid=ultrafine pop=full gfprint||Title Card Required||0,1|C,-1.0044 796882,0.7993490383,-0.0067393472|C,-1.0044790926,-0.5401733188,-0.006 742712|C,-2.2264365236,-1.1661276661,0.632969237|C,-2.32406956,-0.6477 223449,2.0947630626|C,-2.32407029,0.9068864021,2.0947669279|C,-2.22643 76948,1.425299086,0.6329757149|H,-0.1987427389,1.4053406085,-0.4127853 159|H,-0.1987415851,-1.1461621321,-0.4127916907|H,-2.2022572763,-2.259 7000734,0.6104272329|H,-2.2022594601,2.5188716297,0.6104391286|H,-1.47 79181965,1.2979745773,2.668403982|H,-3.2337060411,1.3064211092,2.55484 60383|H,-1.4779170695,-1.0388125836,2.6683981222|H,-3.233704937,-1.047 2601943,2.5548401678|C,-5.3145738583,0.1295837242,0.9654648542|C,-3.45 12410587,-0.6477268973,-0.1652639858|C,-3.451241698,0.9069011916,-0.16 52602396|H,-5.195180276,0.1295813411,2.0617300391|H,-3.4240972522,-1.0 559507365,-1.1802811104|H,-3.4240978641,1.3151299631,-1.1802753766|H,- 6.3828083405,0.1295838228,0.7159692059|O,-4.7091955358,-1.01534443,0.4 020825282|O,-4.7091966626,1.2745149431,0.4020875368||Version=EM64W-G09 RevD.01|State=1-A|HF=-500.58488|RMSD=8.148e-009|RMSF=5.782e-005|Dipole =0.5490552,0.0000002,0.042747|Quadrupole=0.3170393,-1.3378305,1.020791 1,0.0000048,-1.6735624,-0.0000054|PG=C01 [X(C9H12O2)]||@ TRUST EVERYONE, BUT CUT THE CARDS. Job cpu time: 0 days 0 hours 7 minutes 35.0 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 20 15:44:30 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex2\ex2_exo_productoftest5_IRC_B3LYP+pop_test1.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.0044796882,0.7993490383,-0.0067393472 C,0,-1.0044790926,-0.5401733188,-0.006742712 C,0,-2.2264365236,-1.1661276661,0.632969237 C,0,-2.32406956,-0.6477223449,2.0947630626 C,0,-2.32407029,0.9068864021,2.0947669279 C,0,-2.2264376948,1.425299086,0.6329757149 H,0,-0.1987427389,1.4053406085,-0.4127853159 H,0,-0.1987415851,-1.1461621321,-0.4127916907 H,0,-2.2022572763,-2.2597000734,0.6104272329 H,0,-2.2022594601,2.5188716297,0.6104391286 H,0,-1.4779181965,1.2979745773,2.668403982 H,0,-3.2337060411,1.3064211092,2.5548460383 H,0,-1.4779170695,-1.0388125836,2.6683981222 H,0,-3.233704937,-1.0472601943,2.5548401678 C,0,-5.3145738583,0.1295837242,0.9654648542 C,0,-3.4512410587,-0.6477268973,-0.1652639858 C,0,-3.451241698,0.9069011916,-0.1652602396 H,0,-5.195180276,0.1295813411,2.0617300391 H,0,-3.4240972522,-1.0559507365,-1.1802811104 H,0,-3.4240978641,1.3151299631,-1.1802753766 H,0,-6.3828083405,0.1295838228,0.7159692059 O,0,-4.7091955358,-1.01534443,0.4020825282 O,0,-4.7091966626,1.2745149431,0.4020875368 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3395 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5147 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0869 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.5147 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0869 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.5541 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0941 calculate D2E/DX2 analytically ! ! R8 R(3,16) 1.5511 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5546 calculate D2E/DX2 analytically ! ! R10 R(4,13) 1.0945 calculate D2E/DX2 analytically ! ! R11 R(4,14) 1.0949 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.5541 calculate D2E/DX2 analytically ! ! R13 R(5,11) 1.0945 calculate D2E/DX2 analytically ! ! R14 R(5,12) 1.0949 calculate D2E/DX2 analytically ! ! R15 R(6,10) 1.0941 calculate D2E/DX2 analytically ! ! R16 R(6,17) 1.5511 calculate D2E/DX2 analytically ! ! R17 R(15,18) 1.1027 calculate D2E/DX2 analytically ! ! R18 R(15,21) 1.097 calculate D2E/DX2 analytically ! ! R19 R(15,22) 1.4124 calculate D2E/DX2 analytically ! ! R20 R(15,23) 1.4124 calculate D2E/DX2 analytically ! ! R21 R(16,17) 1.5546 calculate D2E/DX2 analytically ! ! R22 R(16,19) 1.0944 calculate D2E/DX2 analytically ! ! R23 R(16,22) 1.4281 calculate D2E/DX2 analytically ! ! R24 R(17,20) 1.0944 calculate D2E/DX2 analytically ! ! R25 R(17,23) 1.4281 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 114.4097 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 123.8865 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 121.6977 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 114.4097 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 123.8865 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 121.6977 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 108.065 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 112.7394 calculate D2E/DX2 analytically ! ! A9 A(2,3,16) 106.3535 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 110.7442 calculate D2E/DX2 analytically ! ! A11 A(4,3,16) 108.8422 calculate D2E/DX2 analytically ! ! A12 A(9,3,16) 109.9317 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 109.4864 calculate D2E/DX2 analytically ! ! A14 A(3,4,13) 108.9787 calculate D2E/DX2 analytically ! ! A15 A(3,4,14) 109.0097 calculate D2E/DX2 analytically ! ! A16 A(5,4,13) 110.9354 calculate D2E/DX2 analytically ! ! A17 A(5,4,14) 111.4025 calculate D2E/DX2 analytically ! ! A18 A(13,4,14) 106.9576 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 109.4864 calculate D2E/DX2 analytically ! ! A20 A(4,5,11) 110.9354 calculate D2E/DX2 analytically ! ! A21 A(4,5,12) 111.4025 calculate D2E/DX2 analytically ! ! A22 A(6,5,11) 108.9787 calculate D2E/DX2 analytically ! ! A23 A(6,5,12) 109.0097 calculate D2E/DX2 analytically ! ! A24 A(11,5,12) 106.9576 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 108.065 calculate D2E/DX2 analytically ! ! A26 A(1,6,10) 112.7394 calculate D2E/DX2 analytically ! ! A27 A(1,6,17) 106.3534 calculate D2E/DX2 analytically ! ! A28 A(5,6,10) 110.7442 calculate D2E/DX2 analytically ! ! A29 A(5,6,17) 108.8422 calculate D2E/DX2 analytically ! ! A30 A(10,6,17) 109.9317 calculate D2E/DX2 analytically ! ! A31 A(18,15,21) 109.3618 calculate D2E/DX2 analytically ! ! A32 A(18,15,22) 110.496 calculate D2E/DX2 analytically ! ! A33 A(18,15,23) 110.496 calculate D2E/DX2 analytically ! ! A34 A(21,15,22) 109.067 calculate D2E/DX2 analytically ! ! A35 A(21,15,23) 109.067 calculate D2E/DX2 analytically ! ! A36 A(22,15,23) 108.3197 calculate D2E/DX2 analytically ! ! A37 A(3,16,17) 109.5241 calculate D2E/DX2 analytically ! ! A38 A(3,16,19) 109.4536 calculate D2E/DX2 analytically ! ! A39 A(3,16,22) 113.8952 calculate D2E/DX2 analytically ! ! A40 A(17,16,19) 111.9023 calculate D2E/DX2 analytically ! ! A41 A(17,16,22) 104.9168 calculate D2E/DX2 analytically ! ! A42 A(19,16,22) 107.1152 calculate D2E/DX2 analytically ! ! A43 A(6,17,16) 109.5241 calculate D2E/DX2 analytically ! ! A44 A(6,17,20) 109.4536 calculate D2E/DX2 analytically ! ! A45 A(6,17,23) 113.8952 calculate D2E/DX2 analytically ! ! A46 A(16,17,20) 111.9023 calculate D2E/DX2 analytically ! ! A47 A(16,17,23) 104.9168 calculate D2E/DX2 analytically ! ! A48 A(20,17,23) 107.1152 calculate D2E/DX2 analytically ! ! A49 A(15,22,16) 109.1085 calculate D2E/DX2 analytically ! ! A50 A(15,23,17) 109.1085 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -179.1129 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 179.1129 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 57.7681 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) -179.5029 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,17) -58.959 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,5) -121.3663 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,10) 1.3627 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,17) 121.9065 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) -57.7681 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,9) 179.5029 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,16) 58.959 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,4) 121.3663 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,9) -1.3627 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,16) -121.9065 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) 54.7942 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,13) -66.7063 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,14) 176.8892 calculate D2E/DX2 analytically ! ! D20 D(9,3,4,5) 178.733 calculate D2E/DX2 analytically ! ! D21 D(9,3,4,13) 57.2325 calculate D2E/DX2 analytically ! ! D22 D(9,3,4,14) -59.172 calculate D2E/DX2 analytically ! ! D23 D(16,3,4,5) -60.3082 calculate D2E/DX2 analytically ! ! D24 D(16,3,4,13) 178.1913 calculate D2E/DX2 analytically ! ! D25 D(16,3,4,14) 61.7868 calculate D2E/DX2 analytically ! ! D26 D(2,3,16,17) -55.8745 calculate D2E/DX2 analytically ! ! D27 D(2,3,16,19) 67.1494 calculate D2E/DX2 analytically ! ! D28 D(2,3,16,22) -172.9924 calculate D2E/DX2 analytically ! ! D29 D(4,3,16,17) 60.3317 calculate D2E/DX2 analytically ! ! D30 D(4,3,16,19) -176.6444 calculate D2E/DX2 analytically ! ! D31 D(4,3,16,22) -56.7862 calculate D2E/DX2 analytically ! ! D32 D(9,3,16,17) -178.2124 calculate D2E/DX2 analytically ! ! D33 D(9,3,16,19) -55.1885 calculate D2E/DX2 analytically ! ! D34 D(9,3,16,22) 64.6697 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D36 D(3,4,5,11) -120.3136 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,12) 120.6506 calculate D2E/DX2 analytically ! ! D38 D(13,4,5,6) 120.3136 calculate D2E/DX2 analytically ! ! D39 D(13,4,5,11) 0.0 calculate D2E/DX2 analytically ! ! D40 D(13,4,5,12) -119.0358 calculate D2E/DX2 analytically ! ! D41 D(14,4,5,6) -120.6506 calculate D2E/DX2 analytically ! ! D42 D(14,4,5,11) 119.0358 calculate D2E/DX2 analytically ! ! D43 D(14,4,5,12) 0.0 calculate D2E/DX2 analytically ! ! D44 D(4,5,6,1) -54.7942 calculate D2E/DX2 analytically ! ! D45 D(4,5,6,10) -178.733 calculate D2E/DX2 analytically ! ! D46 D(4,5,6,17) 60.3082 calculate D2E/DX2 analytically ! ! D47 D(11,5,6,1) 66.7063 calculate D2E/DX2 analytically ! ! D48 D(11,5,6,10) -57.2325 calculate D2E/DX2 analytically ! ! D49 D(11,5,6,17) -178.1913 calculate D2E/DX2 analytically ! ! D50 D(12,5,6,1) -176.8892 calculate D2E/DX2 analytically ! ! D51 D(12,5,6,10) 59.172 calculate D2E/DX2 analytically ! ! D52 D(12,5,6,17) -61.7868 calculate D2E/DX2 analytically ! ! D53 D(1,6,17,16) 55.8745 calculate D2E/DX2 analytically ! ! D54 D(1,6,17,20) -67.1494 calculate D2E/DX2 analytically ! ! D55 D(1,6,17,23) 172.9924 calculate D2E/DX2 analytically ! ! D56 D(5,6,17,16) -60.3317 calculate D2E/DX2 analytically ! ! D57 D(5,6,17,20) 176.6445 calculate D2E/DX2 analytically ! ! D58 D(5,6,17,23) 56.7862 calculate D2E/DX2 analytically ! ! D59 D(10,6,17,16) 178.2124 calculate D2E/DX2 analytically ! ! D60 D(10,6,17,20) 55.1885 calculate D2E/DX2 analytically ! ! D61 D(10,6,17,23) -64.6697 calculate D2E/DX2 analytically ! ! D62 D(18,15,22,16) -102.0614 calculate D2E/DX2 analytically ! ! D63 D(21,15,22,16) 137.6946 calculate D2E/DX2 analytically ! ! D64 D(23,15,22,16) 19.1052 calculate D2E/DX2 analytically ! ! D65 D(18,15,23,17) 102.0614 calculate D2E/DX2 analytically ! ! D66 D(21,15,23,17) -137.6946 calculate D2E/DX2 analytically ! ! D67 D(22,15,23,17) -19.1053 calculate D2E/DX2 analytically ! ! D68 D(3,16,17,6) 0.0 calculate D2E/DX2 analytically ! ! D69 D(3,16,17,20) 121.5614 calculate D2E/DX2 analytically ! ! D70 D(3,16,17,23) -122.631 calculate D2E/DX2 analytically ! ! D71 D(19,16,17,6) -121.5614 calculate D2E/DX2 analytically ! ! D72 D(19,16,17,20) 0.0 calculate D2E/DX2 analytically ! ! D73 D(19,16,17,23) 115.8076 calculate D2E/DX2 analytically ! ! D74 D(22,16,17,6) 122.631 calculate D2E/DX2 analytically ! ! D75 D(22,16,17,20) -115.8076 calculate D2E/DX2 analytically ! ! D76 D(22,16,17,23) 0.0 calculate D2E/DX2 analytically ! ! D77 D(3,16,22,15) 108.3166 calculate D2E/DX2 analytically ! ! D78 D(17,16,22,15) -11.4392 calculate D2E/DX2 analytically ! ! D79 D(19,16,22,15) -130.514 calculate D2E/DX2 analytically ! ! D80 D(6,17,23,15) -108.3166 calculate D2E/DX2 analytically ! ! D81 D(16,17,23,15) 11.4393 calculate D2E/DX2 analytically ! ! D82 D(20,17,23,15) 130.5141 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 -1.004480 0.799349 -0.006739 2 6 0 -1.004479 -0.540173 -0.006743 3 6 0 -2.226437 -1.166128 0.632969 4 6 0 -2.324070 -0.647722 2.094763 5 6 0 -2.324070 0.906886 2.094767 6 6 0 -2.226438 1.425299 0.632976 7 1 0 -0.198743 1.405341 -0.412785 8 1 0 -0.198742 -1.146162 -0.412792 9 1 0 -2.202257 -2.259700 0.610427 10 1 0 -2.202259 2.518872 0.610439 11 1 0 -1.477918 1.297975 2.668404 12 1 0 -3.233706 1.306421 2.554846 13 1 0 -1.477917 -1.038813 2.668398 14 1 0 -3.233705 -1.047260 2.554840 15 6 0 -5.314574 0.129584 0.965465 16 6 0 -3.451241 -0.647727 -0.165264 17 6 0 -3.451242 0.906901 -0.165260 18 1 0 -5.195180 0.129581 2.061730 19 1 0 -3.424097 -1.055951 -1.180281 20 1 0 -3.424098 1.315130 -1.180275 21 1 0 -6.382808 0.129584 0.715969 22 8 0 -4.709196 -1.015344 0.402083 23 8 0 -4.709197 1.274515 0.402088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339522 0.000000 3 C 2.401146 1.514672 0.000000 4 C 2.872568 2.483790 1.554065 0.000000 5 C 2.483790 2.872568 2.538459 1.554609 0.000000 6 C 1.514672 2.401146 2.591427 2.538459 1.554065 7 H 1.086881 2.144553 3.437673 3.875549 3.324649 8 H 2.144553 1.086881 2.281570 3.324649 3.875549 9 H 3.342656 2.184569 1.094072 2.194667 3.499339 10 H 2.184569 3.342656 3.685147 3.499339 2.194667 11 H 2.762094 3.280144 3.282541 2.197902 1.094524 12 H 3.433408 3.865372 3.289635 2.204040 1.094869 13 H 3.280144 2.762094 2.172432 1.094524 2.197902 14 H 3.865372 3.433408 2.173087 1.094869 2.204040 15 C 4.468856 4.468857 3.365414 3.289777 3.289777 16 C 2.847069 2.454250 1.551149 2.525517 2.965649 17 C 2.454250 2.847069 2.536684 2.965649 2.525517 18 H 4.721136 4.721136 3.540291 2.974654 2.974654 19 H 3.267091 2.738206 2.175869 3.478883 3.973503 20 H 2.738205 3.267091 3.298316 3.973503 3.478883 21 H 5.467843 5.467844 4.354444 4.356448 4.356448 22 O 4.145500 3.757373 2.498027 2.947735 3.499853 23 O 3.757373 4.145500 3.489146 3.499854 2.947735 6 7 8 9 10 6 C 0.000000 7 H 2.281570 0.000000 8 H 3.437673 2.551503 0.000000 9 H 3.685147 4.300414 2.510183 0.000000 10 H 1.094072 2.510183 4.300414 4.778572 0.000000 11 H 2.172432 3.337895 4.135682 4.173366 2.500096 12 H 2.173087 4.245895 4.902351 4.190689 2.512894 13 H 3.282541 4.135682 3.337895 2.500096 4.173366 14 H 3.289635 4.902351 4.245895 2.512894 4.190689 15 C 3.365414 5.449666 5.449666 3.939701 3.939701 16 C 2.536684 3.854231 3.299767 2.181769 3.491277 17 C 1.551149 3.299767 3.854231 3.491277 2.181769 18 H 3.540290 5.719718 5.719718 4.095428 4.095428 19 H 3.298316 4.129154 3.316639 2.479625 4.180780 20 H 2.175869 3.316639 4.129154 4.180780 2.479625 21 H 4.354444 6.414383 6.414383 4.816308 4.816308 22 O 3.489146 5.183426 4.585338 2.806522 4.338067 23 O 2.498027 4.585338 5.183427 4.338067 2.806522 11 12 13 14 15 11 H 0.000000 12 H 1.759477 0.000000 13 H 2.336787 2.931861 0.000000 14 H 2.931861 2.353681 1.759477 0.000000 15 C 4.357186 2.870730 4.357186 2.870730 0.000000 16 C 3.963513 3.356339 3.475140 2.757882 2.314037 17 C 3.475140 2.757883 3.963513 3.356340 2.314037 18 H 3.943505 2.339978 3.943506 2.339978 1.102748 19 H 4.913345 4.423599 4.312800 3.739981 3.095742 20 H 4.312800 3.739981 4.913344 4.423599 3.095742 21 H 5.406948 3.831874 5.406948 3.831874 1.096984 22 O 4.574802 3.493144 3.946885 2.610068 1.412354 23 O 3.946885 2.610069 4.574802 3.493145 1.412354 16 17 18 19 20 16 C 0.000000 17 C 1.554628 0.000000 18 H 2.933434 2.933434 0.000000 19 H 1.094369 2.209930 3.879801 0.000000 20 H 2.209930 1.094369 3.879801 2.371081 0.000000 21 H 3.158302 3.158302 1.794863 3.708804 3.708805 22 O 1.428102 2.366295 2.073998 2.038873 3.096198 23 O 2.366295 1.428102 2.073998 3.096198 2.038872 21 22 23 21 H 0.000000 22 O 2.051917 0.000000 23 O 2.051917 2.289859 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.018641 0.669762 -0.669543 2 6 0 2.018642 -0.669761 -0.669543 3 6 0 0.797442 -1.295713 -0.028385 4 6 0 0.701538 -0.777305 1.433523 5 6 0 0.701538 0.777304 1.433523 6 6 0 0.797441 1.295713 -0.028384 7 1 0 2.823898 1.275752 -1.076543 8 1 0 2.823898 -1.275751 -1.076544 9 1 0 0.821594 -2.389286 -0.050953 10 1 0 0.821593 2.389286 -0.050951 11 1 0 1.548368 1.168393 2.006158 12 1 0 -0.207553 1.176840 1.894677 13 1 0 1.548368 -1.168394 2.006157 14 1 0 -0.207553 -1.176841 1.894676 15 6 0 -2.290300 0.000000 0.307761 16 6 0 -0.428306 -0.777314 -0.825169 17 6 0 -0.428306 0.777314 -0.825169 18 1 0 -2.169609 0.000000 1.403884 19 1 0 -0.402363 -1.185540 -1.840217 20 1 0 -0.402363 1.185541 -1.840216 21 1 0 -3.358829 0.000000 0.059530 22 8 0 -1.685589 -1.144930 -0.256334 23 8 0 -1.685589 1.144930 -0.256334 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0115095 1.1809845 1.0821724 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 3.814679469967 1.265665833509 -1.265251996117 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 3.814679469967 1.265665833509 -1.265251996117 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 3.814679469967 1.265665833509 -1.265251996117 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 3.814679469967 1.265665833509 -1.265251996117 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 3.814679652000 -1.265664570289 -1.265252861556 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 3.814679652000 -1.265664570289 -1.265252861556 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 3.814679652000 -1.265664570289 -1.265252861556 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 3.814679652000 -1.265664570289 -1.265252861556 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 1.506946046639 -2.448543375431 -0.053639007796 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 1.506946046639 -2.448543375431 -0.053639007796 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 1.506946046639 -2.448543375431 -0.053639007796 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 1.506946046639 -2.448543375431 -0.053639007796 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 1.325714748020 -1.468893228880 2.708965189299 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 1.325714748020 -1.468893228880 2.708965189299 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 1.325714748020 -1.468893228880 2.708965189299 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 1.325714748020 -1.468893228880 2.708965189299 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 1.325714463278 1.468891546837 2.708966118410 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 18 SP 3 bf 62 - 65 1.325714463278 1.468891546837 2.708966118410 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 19 SP 1 bf 66 - 69 1.325714463278 1.468891546837 2.708966118410 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 1.325714463278 1.468891546837 2.708966118410 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 1.506945658477 2.448543479640 -0.053637393311 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 C6 Shell 22 SP 3 bf 77 - 80 1.506945658477 2.448543479640 -0.053637393311 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 C6 Shell 23 SP 1 bf 81 - 84 1.506945658477 2.448543479640 -0.053637393311 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 1.506945658477 2.448543479640 -0.053637393311 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 5.336393261839 2.410821707955 -2.034370886879 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 5.336393261839 2.410821707955 -2.034370886879 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 5.336393645363 -2.410819699075 -2.034372470103 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 5.336393645363 -2.410819699075 -2.034372470103 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 1.552587012592 -4.515095841122 -0.096286760331 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 1.552587012592 -4.515095841122 -0.096286760331 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 1.552586250737 4.515095984143 -0.096283877038 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 1.552586250737 4.515095984143 -0.096283877038 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 2.925991734244 2.207942848954 3.791089074002 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 2.925991734244 2.207942848954 3.791089074002 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 -0.392217975976 2.223905250375 3.580420923820 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 -0.392217975976 2.223905250375 3.580420923820 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 2.925992218294 -2.207944916023 3.791087583193 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 2.925992218294 -2.207944916023 3.791087583193 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 -0.392217547141 -2.223907817215 3.580419482230 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 -0.392217547141 -2.223907817215 3.580419482230 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 -4.328039477966 -0.000000164324 0.581584573966 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 42 SP 3 bf 108 - 111 -4.328039477966 -0.000000164324 0.581584573966 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 43 SP 1 bf 112 - 115 -4.328039477966 -0.000000164324 0.581584573966 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 -4.328039477966 -0.000000164324 0.581584573966 0.8000000000D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 -0.809381597934 -1.468910307259 -1.559344150537 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 -0.809381597934 -1.468910307259 -1.559344150537 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 -0.809381597934 -1.468910307259 -1.559344150537 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 -0.809381597934 -1.468910307259 -1.559344150537 0.8000000000D+00 0.1000000000D+01 Atom C17 Shell 49 S 6 bf 137 - 137 -0.809381711464 1.468911019247 -1.559343446730 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C17 Shell 50 SP 3 bf 138 - 141 -0.809381711464 1.468911019247 -1.559343446730 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C17 Shell 51 SP 1 bf 142 - 145 -0.809381711464 1.468911019247 -1.559343446730 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 52 D 1 bf 146 - 151 -0.809381711464 1.468911019247 -1.559343446730 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 53 S 3 bf 152 - 152 -4.099967709692 -0.000000256025 2.652957182787 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 54 S 1 bf 153 - 153 -4.099967709692 -0.000000256025 2.652957182787 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 55 S 3 bf 154 - 154 -0.760356678061 -2.240345745939 -3.477506200735 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 56 S 1 bf 155 - 155 -0.760356678061 -2.240345745939 -3.477506200735 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 57 S 3 bf 156 - 156 -0.760356165056 2.240347415342 -3.477505089942 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 58 S 1 bf 157 - 157 -0.760356165056 2.240347415342 -3.477505089942 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 59 S 3 bf 158 - 158 -6.347266441871 -0.000000249670 0.112494546842 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 60 S 1 bf 159 - 159 -6.347266441871 -0.000000249670 0.112494546842 0.1612777588D+00 0.1000000000D+01 Atom O22 Shell 61 S 6 bf 160 - 160 -3.185301310259 -2.163603554037 -0.484401641262 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 O22 Shell 62 SP 3 bf 161 - 164 -3.185301310259 -2.163603554037 -0.484401641262 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 O22 Shell 63 SP 1 bf 165 - 168 -3.185301310259 -2.163603554037 -0.484401641262 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O22 Shell 64 D 1 bf 169 - 174 -3.185301310259 -2.163603554037 -0.484401641262 0.8000000000D+00 0.1000000000D+01 Atom O23 Shell 65 S 6 bf 175 - 175 -3.185301828664 2.163603544038 -0.484401566440 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 O23 Shell 66 SP 3 bf 176 - 179 -3.185301828664 2.163603544038 -0.484401566440 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 O23 Shell 67 SP 1 bf 180 - 183 -3.185301828664 2.163603544038 -0.484401566440 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O23 Shell 68 D 1 bf 184 - 189 -3.185301828664 2.163603544038 -0.484401566440 0.8000000000D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 676.8649460903 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 7.26D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex2\ex2_exo_productoftest5_IRC_B3LYP+pop_test1.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=164757868. 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) = -500.584879982 A.U. after 1 cycles NFock= 1 Conv=0.32D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 7.58D+01 3.95D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.31D+01 8.21D-01. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 9.72D-02 3.91D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 2.90D-04 2.21D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 3.92D-07 8.52D-05. 48 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 2.92D-10 2.09D-06. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 1.97D-13 5.59D-08. 1 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 1.23D-16 1.54D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 397 with 72 vectors. Isotropic polarizability for W= 0.000000 87.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.15183 -19.15183 -10.27628 -10.23798 -10.23780 Alpha occ. eigenvalues -- -10.19216 -10.19213 -10.18532 -10.18448 -10.18257 Alpha occ. eigenvalues -- -10.18239 -1.08218 -0.99186 -0.86267 -0.75237 Alpha occ. eigenvalues -- -0.74956 -0.74118 -0.64157 -0.61847 -0.59224 Alpha occ. eigenvalues -- -0.58780 -0.52794 -0.50955 -0.49770 -0.48526 Alpha occ. eigenvalues -- -0.44835 -0.43796 -0.43331 -0.40530 -0.40504 Alpha occ. eigenvalues -- -0.39495 -0.38605 -0.37601 -0.35193 -0.33597 Alpha occ. eigenvalues -- -0.32368 -0.30711 -0.29996 -0.26220 -0.26126 Alpha occ. eigenvalues -- -0.23774 Alpha virt. eigenvalues -- 0.01200 0.08131 0.10153 0.10908 0.13089 Alpha virt. eigenvalues -- 0.13592 0.14062 0.14499 0.15470 0.17191 Alpha virt. eigenvalues -- 0.17328 0.17610 0.20204 0.20530 0.21067 Alpha virt. eigenvalues -- 0.22024 0.22365 0.22763 0.23991 0.24674 Alpha virt. eigenvalues -- 0.25522 0.28059 0.31709 0.34531 0.39842 Alpha virt. eigenvalues -- 0.42239 0.48767 0.50029 0.51624 0.53863 Alpha virt. eigenvalues -- 0.55204 0.55505 0.56420 0.59579 0.59598 Alpha virt. eigenvalues -- 0.61127 0.62251 0.63524 0.64067 0.66716 Alpha virt. eigenvalues -- 0.67521 0.67865 0.71088 0.71142 0.76824 Alpha virt. eigenvalues -- 0.78468 0.80789 0.81095 0.82502 0.83158 Alpha virt. eigenvalues -- 0.84535 0.84827 0.85255 0.86461 0.86754 Alpha virt. eigenvalues -- 0.88028 0.89900 0.91603 0.92073 0.93371 Alpha virt. eigenvalues -- 0.94089 0.94859 0.96365 1.02682 1.03206 Alpha virt. eigenvalues -- 1.08793 1.10655 1.11224 1.16005 1.17479 Alpha virt. eigenvalues -- 1.19825 1.21352 1.25605 1.30469 1.33021 Alpha virt. eigenvalues -- 1.37306 1.39221 1.48523 1.48891 1.53244 Alpha virt. eigenvalues -- 1.58331 1.60900 1.62663 1.63874 1.67144 Alpha virt. eigenvalues -- 1.69920 1.71229 1.74329 1.76614 1.77146 Alpha virt. eigenvalues -- 1.78117 1.83546 1.83724 1.87127 1.90599 Alpha virt. eigenvalues -- 1.92547 1.93274 1.99707 2.01135 2.01480 Alpha virt. eigenvalues -- 2.02178 2.05147 2.05680 2.07263 2.09644 Alpha virt. eigenvalues -- 2.12497 2.12960 2.18738 2.21056 2.21616 Alpha virt. eigenvalues -- 2.24408 2.26305 2.31062 2.36655 2.37321 Alpha virt. eigenvalues -- 2.39123 2.41233 2.44114 2.46303 2.46838 Alpha virt. eigenvalues -- 2.48834 2.54457 2.57286 2.62386 2.66999 Alpha virt. eigenvalues -- 2.67646 2.69547 2.70666 2.72697 2.77713 Alpha virt. eigenvalues -- 2.82174 2.82568 2.86896 2.89868 2.92677 Alpha virt. eigenvalues -- 2.99072 3.15595 4.01866 4.17455 4.21396 Alpha virt. eigenvalues -- 4.26807 4.27413 4.41456 4.42803 4.56006 Alpha virt. eigenvalues -- 4.56467 4.71280 5.03156 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.15183 -19.15183 -10.27628 -10.23798 -10.23780 1 1 C 1S 0.00002 0.00002 -0.00003 -0.00009 -0.00008 2 2S 0.00011 0.00009 -0.00009 -0.00022 -0.00022 3 2PX -0.00003 -0.00002 0.00002 0.00007 0.00009 4 2PY 0.00001 -0.00001 0.00005 0.00002 -0.00004 5 2PZ 0.00001 0.00000 0.00002 -0.00002 -0.00011 6 3S -0.00101 -0.00046 0.00015 0.00059 -0.00006 7 3PX 0.00059 0.00025 -0.00033 -0.00023 -0.00018 8 3PY 0.00029 -0.00006 -0.00029 0.00011 0.00053 9 3PZ -0.00019 -0.00004 0.00014 0.00008 0.00009 10 4XX 0.00000 0.00000 0.00000 0.00001 0.00001 11 4YY 0.00003 0.00003 -0.00002 -0.00005 -0.00014 12 4ZZ 0.00005 0.00006 -0.00003 -0.00011 -0.00012 13 4XY 0.00000 0.00001 0.00000 -0.00001 0.00004 14 4XZ 0.00001 0.00000 -0.00002 0.00004 0.00006 15 4YZ -0.00001 0.00000 0.00000 0.00006 0.00003 16 2 C 1S -0.00002 0.00002 -0.00003 -0.00009 0.00008 17 2S -0.00011 0.00009 -0.00009 -0.00022 0.00022 18 2PX 0.00003 -0.00002 0.00002 0.00007 -0.00009 19 2PY 0.00001 0.00001 -0.00005 -0.00002 -0.00004 20 2PZ -0.00001 0.00000 0.00002 -0.00002 0.00011 21 3S 0.00101 -0.00046 0.00015 0.00059 0.00006 22 3PX -0.00059 0.00025 -0.00033 -0.00023 0.00018 23 3PY 0.00029 0.00006 0.00029 -0.00011 0.00053 24 3PZ 0.00019 -0.00004 0.00014 0.00008 -0.00009 25 4XX 0.00000 0.00000 0.00000 0.00001 -0.00001 26 4YY -0.00003 0.00003 -0.00002 -0.00005 0.00014 27 4ZZ -0.00005 0.00006 -0.00003 -0.00011 0.00012 28 4XY 0.00000 -0.00001 0.00000 0.00001 0.00004 29 4XZ -0.00001 0.00000 -0.00002 0.00004 -0.00006 30 4YZ -0.00001 0.00000 0.00000 -0.00006 0.00003 31 3 C 1S 0.00000 0.00001 0.00005 0.00134 -0.00129 32 2S -0.00001 0.00004 0.00020 -0.00023 0.00056 33 2PX 0.00003 -0.00005 0.00000 0.00008 0.00023 34 2PY -0.00001 0.00000 0.00004 -0.00006 0.00005 35 2PZ -0.00001 0.00001 0.00003 -0.00001 0.00025 36 3S -0.00048 0.00012 -0.00126 0.00329 -0.00682 37 3PX -0.00015 0.00026 0.00031 -0.00184 0.00257 38 3PY -0.00019 0.00002 -0.00080 0.00067 -0.00225 39 3PZ -0.00003 -0.00026 -0.00064 -0.00045 0.00021 40 4XX -0.00002 0.00000 0.00002 -0.00023 0.00014 41 4YY -0.00002 0.00002 0.00003 -0.00012 0.00023 42 4ZZ -0.00001 0.00002 0.00004 -0.00023 0.00025 43 4XY -0.00002 0.00003 0.00003 -0.00002 0.00006 44 4XZ 0.00002 0.00000 0.00004 -0.00006 0.00006 45 4YZ -0.00001 0.00000 -0.00002 0.00003 -0.00001 46 4 C 1S -0.00001 -0.00001 -0.00005 -0.00010 0.00017 47 2S -0.00001 -0.00007 -0.00012 -0.00020 0.00046 48 2PX 0.00005 -0.00001 0.00010 0.00012 -0.00015 49 2PY 0.00000 -0.00003 -0.00004 -0.00004 -0.00004 50 2PZ 0.00003 -0.00002 0.00000 0.00015 -0.00026 51 3S 0.00012 0.00038 0.00102 0.00002 -0.00081 52 3PX -0.00018 -0.00008 -0.00031 -0.00055 0.00164 53 3PY 0.00008 -0.00003 -0.00011 0.00016 -0.00106 54 3PZ -0.00022 -0.00005 -0.00051 -0.00019 0.00037 55 4XX -0.00003 -0.00002 -0.00008 -0.00006 0.00011 56 4YY -0.00001 -0.00002 -0.00006 -0.00010 0.00014 57 4ZZ -0.00001 -0.00002 0.00000 -0.00006 0.00016 58 4XY -0.00001 0.00000 0.00004 -0.00002 0.00008 59 4XZ -0.00003 0.00002 -0.00002 0.00005 -0.00005 60 4YZ 0.00000 0.00000 0.00002 0.00001 0.00008 61 5 C 1S 0.00001 -0.00001 -0.00005 -0.00010 -0.00017 62 2S 0.00001 -0.00007 -0.00012 -0.00020 -0.00046 63 2PX -0.00005 -0.00001 0.00010 0.00012 0.00015 64 2PY 0.00000 0.00003 0.00004 0.00004 -0.00004 65 2PZ -0.00003 -0.00002 0.00000 0.00015 0.00026 66 3S -0.00012 0.00038 0.00102 0.00002 0.00081 67 3PX 0.00018 -0.00008 -0.00031 -0.00055 -0.00164 68 3PY 0.00008 0.00003 0.00011 -0.00016 -0.00106 69 3PZ 0.00022 -0.00005 -0.00051 -0.00019 -0.00037 70 4XX 0.00003 -0.00002 -0.00008 -0.00006 -0.00011 71 4YY 0.00001 -0.00002 -0.00006 -0.00010 -0.00014 72 4ZZ 0.00001 -0.00002 0.00000 -0.00006 -0.00016 73 4XY -0.00001 0.00000 -0.00004 0.00002 0.00008 74 4XZ 0.00003 0.00002 -0.00002 0.00005 0.00005 75 4YZ 0.00000 0.00000 -0.00002 -0.00001 0.00008 76 6 C 1S 0.00000 0.00001 0.00005 0.00134 0.00129 77 2S 0.00001 0.00004 0.00020 -0.00023 -0.00056 78 2PX -0.00003 -0.00005 0.00000 0.00008 -0.00023 79 2PY -0.00001 0.00000 -0.00004 0.00006 0.00005 80 2PZ 0.00001 0.00001 0.00003 -0.00001 -0.00025 81 3S 0.00048 0.00012 -0.00126 0.00329 0.00682 82 3PX 0.00015 0.00026 0.00031 -0.00184 -0.00257 83 3PY -0.00019 -0.00002 0.00080 -0.00067 -0.00225 84 3PZ 0.00003 -0.00026 -0.00064 -0.00045 -0.00021 85 4XX 0.00002 0.00000 0.00002 -0.00023 -0.00014 86 4YY 0.00002 0.00002 0.00003 -0.00012 -0.00023 87 4ZZ 0.00001 0.00002 0.00004 -0.00023 -0.00025 88 4XY -0.00002 -0.00003 -0.00003 0.00002 0.00006 89 4XZ -0.00002 0.00000 0.00004 -0.00006 -0.00006 90 4YZ -0.00001 0.00000 0.00002 -0.00003 -0.00001 91 7 H 1S -0.00002 0.00001 0.00004 0.00001 -0.00001 92 2S -0.00017 -0.00004 0.00018 0.00000 -0.00004 93 8 H 1S 0.00002 0.00001 0.00004 0.00001 0.00001 94 2S 0.00017 -0.00004 0.00018 0.00000 0.00004 95 9 H 1S -0.00001 0.00001 0.00000 -0.00014 0.00010 96 2S -0.00004 0.00001 -0.00026 0.00016 -0.00019 97 10 H 1S 0.00001 0.00001 0.00000 -0.00014 -0.00010 98 2S 0.00004 0.00001 -0.00026 0.00016 0.00019 99 11 H 1S -0.00003 -0.00002 0.00000 0.00003 0.00009 100 2S -0.00013 -0.00001 0.00017 0.00048 0.00100 101 12 H 1S 0.00007 0.00002 -0.00009 -0.00002 -0.00019 102 2S -0.00010 -0.00017 -0.00016 -0.00039 -0.00046 103 13 H 1S 0.00003 -0.00002 0.00000 0.00003 -0.00009 104 2S 0.00013 -0.00001 0.00017 0.00048 -0.00100 105 14 H 1S -0.00007 0.00002 -0.00009 -0.00002 0.00019 106 2S 0.00009 -0.00017 -0.00016 -0.00039 0.00046 107 15 C 1S 0.00000 0.00002 0.99305 0.00004 0.00000 108 2S 0.00000 0.00040 0.04869 -0.00066 0.00000 109 2PX 0.00000 0.00018 0.00080 -0.00003 0.00000 110 2PY 0.00043 0.00000 0.00000 0.00000 -0.00016 111 2PZ 0.00000 -0.00021 -0.00055 -0.00008 0.00000 112 3S 0.00000 -0.00298 -0.01388 0.00267 0.00000 113 3PX 0.00000 -0.00054 -0.00080 0.00169 0.00000 114 3PY -0.00121 0.00000 0.00000 0.00000 -0.00002 115 3PZ 0.00000 0.00067 -0.00020 -0.00042 0.00000 116 4XX 0.00000 0.00008 -0.00873 0.00008 0.00000 117 4YY 0.00000 0.00037 -0.00871 -0.00002 0.00000 118 4ZZ 0.00000 0.00008 -0.00878 -0.00010 0.00000 119 4XY 0.00012 0.00000 0.00000 0.00000 -0.00001 120 4XZ 0.00000 -0.00008 -0.00005 -0.00021 0.00000 121 4YZ -0.00015 0.00000 0.00000 0.00000 -0.00004 122 16 C 1S -0.00001 0.00000 -0.00016 0.70222 -0.70258 123 2S -0.00011 0.00018 -0.00039 0.03511 -0.03656 124 2PX 0.00025 -0.00020 -0.00001 -0.00041 0.00030 125 2PY 0.00009 -0.00009 -0.00015 0.00009 0.00004 126 2PZ -0.00011 0.00008 -0.00001 0.00042 -0.00051 127 3S 0.00168 -0.00125 0.00126 -0.01053 0.02626 128 3PX -0.00128 0.00067 -0.00074 -0.00038 0.00034 129 3PY -0.00024 0.00038 0.00050 0.00064 0.00514 130 3PZ 0.00052 -0.00015 0.00090 -0.00151 0.00480 131 4XX -0.00018 0.00012 0.00011 -0.00614 0.00587 132 4YY -0.00010 0.00001 -0.00007 -0.00643 0.00582 133 4ZZ -0.00004 0.00002 -0.00005 -0.00608 0.00569 134 4XY -0.00006 0.00007 -0.00003 0.00006 0.00001 135 4XZ 0.00006 -0.00005 -0.00014 -0.00009 0.00006 136 4YZ 0.00002 -0.00004 0.00001 0.00011 0.00003 137 17 C 1S 0.00001 0.00000 -0.00016 0.70221 0.70258 138 2S 0.00011 0.00018 -0.00039 0.03511 0.03656 139 2PX -0.00025 -0.00020 -0.00001 -0.00041 -0.00030 140 2PY 0.00009 0.00009 0.00015 -0.00009 0.00004 141 2PZ 0.00011 0.00008 -0.00001 0.00042 0.00051 142 3S -0.00168 -0.00125 0.00126 -0.01053 -0.02626 143 3PX 0.00128 0.00067 -0.00074 -0.00038 -0.00034 144 3PY -0.00024 -0.00038 -0.00050 -0.00064 0.00514 145 3PZ -0.00052 -0.00015 0.00090 -0.00151 -0.00480 146 4XX 0.00018 0.00012 0.00011 -0.00614 -0.00587 147 4YY 0.00010 0.00001 -0.00007 -0.00643 -0.00582 148 4ZZ 0.00004 0.00002 -0.00005 -0.00608 -0.00569 149 4XY -0.00006 -0.00007 0.00003 -0.00006 0.00001 150 4XZ -0.00006 -0.00005 -0.00014 -0.00009 -0.00006 151 4YZ 0.00002 0.00004 -0.00001 -0.00011 0.00003 152 18 H 1S 0.00000 0.00013 -0.00003 -0.00017 0.00000 153 2S 0.00000 0.00006 0.00294 -0.00031 0.00000 154 19 H 1S -0.00007 0.00008 0.00005 -0.00019 -0.00015 155 2S 0.00002 0.00009 0.00025 0.00147 -0.00095 156 20 H 1S 0.00007 0.00008 0.00005 -0.00019 0.00015 157 2S -0.00002 0.00009 0.00025 0.00147 0.00095 158 21 H 1S 0.00000 0.00017 -0.00018 -0.00001 0.00000 159 2S 0.00000 0.00012 0.00230 0.00035 0.00000 160 22 O 1S -0.70136 0.70253 -0.00008 -0.00007 0.00019 161 2S -0.01813 0.01824 -0.00003 -0.00010 0.00066 162 2PX -0.00023 0.00023 0.00010 -0.00009 0.00006 163 2PY -0.00060 0.00057 -0.00002 0.00001 0.00002 164 2PZ -0.00003 0.00006 -0.00006 0.00005 0.00000 165 3S -0.00949 0.00935 0.00133 0.00109 -0.00555 166 3PX -0.00033 0.00020 -0.00062 0.00055 -0.00151 167 3PY -0.00023 0.00038 -0.00027 -0.00042 -0.00060 168 3PZ 0.00006 -0.00009 0.00032 -0.00027 0.00005 169 4XX 0.00585 -0.00583 -0.00018 -0.00036 0.00054 170 4YY 0.00584 -0.00592 -0.00050 -0.00005 0.00049 171 4ZZ 0.00583 -0.00582 0.00000 -0.00017 0.00042 172 4XY -0.00001 0.00000 0.00016 -0.00008 0.00010 173 4XZ -0.00001 0.00004 0.00017 0.00022 -0.00029 174 4YZ 0.00002 -0.00002 -0.00022 0.00002 -0.00009 175 23 O 1S 0.70252 0.70136 -0.00008 -0.00007 -0.00019 176 2S 0.01816 0.01821 -0.00003 -0.00010 -0.00066 177 2PX 0.00023 0.00023 0.00010 -0.00009 -0.00006 178 2PY -0.00060 -0.00057 0.00002 -0.00001 0.00002 179 2PZ 0.00003 0.00006 -0.00006 0.00005 0.00000 180 3S 0.00950 0.00934 0.00133 0.00109 0.00555 181 3PX 0.00033 0.00020 -0.00062 0.00055 0.00151 182 3PY -0.00023 -0.00038 0.00027 0.00042 -0.00060 183 3PZ -0.00006 -0.00009 0.00032 -0.00027 -0.00005 184 4XX -0.00586 -0.00582 -0.00018 -0.00036 -0.00054 185 4YY -0.00585 -0.00591 -0.00050 -0.00005 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0.33522 99 11 H 1S 0.53167 100 2S 0.32674 101 12 H 1S 0.53027 102 2S 0.31902 103 13 H 1S 0.53167 104 2S 0.32674 105 14 H 1S 0.53027 106 2S 0.31902 107 15 C 1S 1.99196 108 2S 0.70804 109 2PX 0.72340 110 2PY 0.54088 111 2PZ 0.72453 112 3S 0.44539 113 3PX 0.23825 114 3PY 0.10383 115 3PZ 0.23919 116 4XX 0.01351 117 4YY 0.00486 118 4ZZ 0.01365 119 4XY 0.01898 120 4XZ 0.00674 121 4YZ 0.02047 122 16 C 1S 1.99264 123 2S 0.69815 124 2PX 0.60438 125 2PY 0.70706 126 2PZ 0.71233 127 3S 0.48228 128 3PX 0.13475 129 3PY 0.23681 130 3PZ 0.25907 131 4XX 0.00560 132 4YY -0.00070 133 4ZZ 0.00763 134 4XY 0.01050 135 4XZ 0.01486 136 4YZ 0.00797 137 17 C 1S 1.99264 138 2S 0.69815 139 2PX 0.60438 140 2PY 0.70706 141 2PZ 0.71233 142 3S 0.48228 143 3PX 0.13475 144 3PY 0.23681 145 3PZ 0.25907 146 4XX 0.00560 147 4YY -0.00070 148 4ZZ 0.00763 149 4XY 0.01050 150 4XZ 0.01486 151 4YZ 0.00797 152 18 H 1S 0.54351 153 2S 0.33701 154 19 H 1S 0.53953 155 2S 0.31925 156 20 H 1S 0.53953 157 2S 0.31925 158 21 H 1S 0.54159 159 2S 0.31470 160 22 O 1S 1.99233 161 2S 0.89296 162 2PX 0.89246 163 2PY 0.95956 164 2PZ 1.06569 165 3S 1.01998 166 3PX 0.48929 167 3PY 0.56353 168 3PZ 0.62281 169 4XX 0.00515 170 4YY -0.00267 171 4ZZ -0.00986 172 4XY 0.00757 173 4XZ 0.00338 174 4YZ 0.00547 175 23 O 1S 1.99233 176 2S 0.89296 177 2PX 0.89246 178 2PY 0.95956 179 2PZ 1.06569 180 3S 1.01998 181 3PX 0.48929 182 3PY 0.56353 183 3PZ 0.62281 184 4XX 0.00515 185 4YY -0.00267 186 4ZZ -0.00986 187 4XY 0.00757 188 4XZ 0.00338 189 4YZ 0.00547 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.978397 0.654522 -0.051474 -0.033367 -0.025714 0.345816 2 C 0.654522 4.978397 0.345816 -0.025714 -0.033367 -0.051474 3 C -0.051474 0.345816 5.070550 0.345633 -0.039856 0.009581 4 C -0.033367 -0.025714 0.345633 5.086299 0.357692 -0.039856 5 C -0.025714 -0.033367 -0.039856 0.357692 5.086299 0.345633 6 C 0.345816 -0.051474 0.009581 -0.039856 0.345633 5.070550 7 H 0.366283 -0.047069 0.005506 -0.000176 0.003483 -0.041981 8 H -0.047069 0.366283 -0.041981 0.003483 -0.000176 0.005506 9 H 0.006776 -0.035311 0.370090 -0.040577 0.005162 -0.000011 10 H -0.035311 0.006776 -0.000011 0.005162 -0.040577 0.370090 11 H -0.004798 0.002125 0.001613 -0.030335 0.368588 -0.030500 12 H 0.005132 0.000880 0.001503 -0.032808 0.362107 -0.033509 13 H 0.002125 -0.004798 -0.030500 0.368588 -0.030335 0.001613 14 H 0.000880 0.005132 -0.033509 0.362107 -0.032808 0.001503 15 C -0.000127 -0.000127 0.001076 0.000601 0.000601 0.001076 16 C -0.017402 -0.033692 0.347115 -0.025786 -0.024581 -0.048202 17 C -0.033692 -0.017402 -0.048202 -0.024581 -0.025786 0.347115 18 H -0.000110 -0.000110 0.002675 -0.001133 -0.001133 0.002675 19 H 0.001584 0.002431 -0.063394 0.006121 0.000110 0.003266 20 H 0.002431 0.001584 0.003266 0.000110 0.006121 -0.063394 21 H 0.000015 0.000015 -0.000426 0.000148 0.000148 -0.000426 22 O 0.000846 0.002474 -0.045176 -0.001633 0.000883 -0.001098 23 O 0.002474 0.000846 -0.001098 0.000883 -0.001633 -0.045176 7 8 9 10 11 12 1 C 0.366283 -0.047069 0.006776 -0.035311 -0.004798 0.005132 2 C -0.047069 0.366283 -0.035311 0.006776 0.002125 0.000880 3 C 0.005506 -0.041981 0.370090 -0.000011 0.001613 0.001503 4 C -0.000176 0.003483 -0.040577 0.005162 -0.030335 -0.032808 5 C 0.003483 -0.000176 0.005162 -0.040577 0.368588 0.362107 6 C -0.041981 0.005506 -0.000011 0.370090 -0.030500 -0.033509 7 H 0.592959 -0.006582 -0.000131 -0.005881 0.000493 -0.000181 8 H -0.006582 0.592960 -0.005881 -0.000131 -0.000003 0.000019 9 H -0.000131 -0.005881 0.610101 0.000000 -0.000145 -0.000134 10 H -0.005881 -0.000131 0.000000 0.610101 -0.002393 -0.001200 11 H 0.000493 -0.000003 -0.000145 -0.002393 0.591210 -0.035696 12 H -0.000181 0.000019 -0.000134 -0.001200 -0.035696 0.587262 13 H -0.000003 0.000493 -0.002393 -0.000145 -0.010652 0.004162 14 H 0.000019 -0.000181 -0.001200 -0.000134 0.004162 -0.009996 15 C 0.000001 0.000001 -0.000360 -0.000360 0.000015 -0.000480 16 C 0.000008 0.002220 -0.036973 0.005517 0.000201 0.002526 17 C 0.002220 0.000008 0.005517 -0.036973 0.004510 -0.009894 18 H 0.000000 0.000000 0.000073 0.000073 0.000022 0.000190 19 H 0.000010 0.000333 -0.004994 -0.000168 0.000008 -0.000040 20 H 0.000333 0.000010 -0.000168 -0.004994 -0.000159 0.000255 21 H 0.000000 0.000000 -0.000002 -0.000002 -0.000002 0.000119 22 O 0.000003 -0.000051 0.000839 -0.000074 -0.000019 -0.000389 23 O -0.000051 0.000003 -0.000074 0.000839 0.000158 0.009462 13 14 15 16 17 18 1 C 0.002125 0.000880 -0.000127 -0.017402 -0.033692 -0.000110 2 C -0.004798 0.005132 -0.000127 -0.033692 -0.017402 -0.000110 3 C -0.030500 -0.033509 0.001076 0.347115 -0.048202 0.002675 4 C 0.368588 0.362107 0.000601 -0.025786 -0.024581 -0.001133 5 C -0.030335 -0.032808 0.000601 -0.024581 -0.025786 -0.001133 6 C 0.001613 0.001503 0.001076 -0.048202 0.347115 0.002675 7 H -0.000003 0.000019 0.000001 0.000008 0.002220 0.000000 8 H 0.000493 -0.000181 0.000001 0.002220 0.000008 0.000000 9 H -0.002393 -0.001200 -0.000360 -0.036973 0.005517 0.000073 10 H -0.000145 -0.000134 -0.000360 0.005517 -0.036973 0.000073 11 H -0.010652 0.004162 0.000015 0.000201 0.004510 0.000022 12 H 0.004162 -0.009996 -0.000480 0.002526 -0.009894 0.000190 13 H 0.591210 -0.035696 0.000015 0.004510 0.000201 0.000022 14 H -0.035696 0.587262 -0.000480 -0.009894 0.002526 0.000190 15 C 0.000015 -0.000480 4.641960 -0.057771 -0.057771 0.352789 16 C 0.004510 -0.009894 -0.057771 4.895962 0.330848 0.002012 17 C 0.000201 0.002526 -0.057771 0.330848 4.895962 0.002012 18 H 0.000022 0.000190 0.352789 0.002012 0.002012 0.701781 19 H -0.000159 0.000255 0.005694 0.375349 -0.036497 -0.000608 20 H 0.000008 -0.000040 0.005694 -0.036497 0.375349 -0.000608 21 H -0.000002 0.000119 0.373222 0.002830 0.002830 -0.073481 22 O 0.000158 0.009462 0.264208 0.227049 -0.032038 -0.053405 23 O -0.000019 -0.000389 0.264208 -0.032038 0.227049 -0.053405 19 20 21 22 23 1 C 0.001584 0.002431 0.000015 0.000846 0.002474 2 C 0.002431 0.001584 0.000015 0.002474 0.000846 3 C -0.063394 0.003266 -0.000426 -0.045176 -0.001098 4 C 0.006121 0.000110 0.000148 -0.001633 0.000883 5 C 0.000110 0.006121 0.000148 0.000883 -0.001633 6 C 0.003266 -0.063394 -0.000426 -0.001098 -0.045176 7 H 0.000010 0.000333 0.000000 0.000003 -0.000051 8 H 0.000333 0.000010 0.000000 -0.000051 0.000003 9 H -0.004994 -0.000168 -0.000002 0.000839 -0.000074 10 H -0.000168 -0.004994 -0.000002 -0.000074 0.000839 11 H 0.000008 -0.000159 -0.000002 -0.000019 0.000158 12 H -0.000040 0.000255 0.000119 -0.000389 0.009462 13 H -0.000159 0.000008 -0.000002 0.000158 -0.000019 14 H 0.000255 -0.000040 0.000119 0.009462 -0.000389 15 C 0.005694 0.005694 0.373222 0.264208 0.264208 16 C 0.375349 -0.036497 0.002830 0.227049 -0.032038 17 C -0.036497 0.375349 0.002830 -0.032038 0.227049 18 H -0.000608 -0.000608 -0.073481 -0.053405 -0.053405 19 H 0.615009 -0.006017 0.000248 -0.042461 0.002697 20 H -0.006017 0.615009 0.000248 0.002697 -0.042461 21 H 0.000248 0.000248 0.617887 -0.033600 -0.033600 22 O -0.042461 0.002697 -0.033600 8.257474 -0.048509 23 O 0.002697 -0.042461 -0.033600 -0.048509 8.257474 Mulliken charges: 1 1 C -0.118214 2 C -0.118214 3 C -0.148797 4 C -0.280859 5 C -0.280859 6 C -0.148797 7 H 0.130735 8 H 0.130735 9 H 0.129801 10 H 0.129801 11 H 0.141596 12 H 0.150711 13 H 0.141596 14 H 0.150712 15 C 0.206314 16 C 0.126689 17 C 0.126689 18 H 0.119481 19 H 0.141226 20 H 0.141226 21 H 0.143711 22 O -0.507639 23 O -0.507639 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.012521 2 C 0.012521 3 C -0.018996 4 C 0.011448 5 C 0.011448 6 C -0.018996 15 C 0.469506 16 C 0.267914 17 C 0.267914 22 O -0.507639 23 O -0.507639 APT charges: 1 1 C -0.029107 2 C -0.029107 3 C 0.045597 4 C 0.072401 5 C 0.072401 6 C 0.045597 7 H 0.006839 8 H 0.006839 9 H -0.046242 10 H -0.046242 11 H -0.039032 12 H -0.023016 13 H -0.039032 14 H -0.023016 15 C 0.841403 16 C 0.439904 17 C 0.439904 18 H -0.105721 19 H -0.066550 20 H -0.066550 21 H -0.075982 22 O -0.690645 23 O -0.690645 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.022268 2 C -0.022268 3 C -0.000645 4 C 0.010354 5 C 0.010354 6 C -0.000645 15 C 0.659700 16 C 0.373354 17 C 0.373354 22 O -0.690645 23 O -0.690645 Electronic spatial extent (au): = 1323.8370 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3957 Y= 0.0000 Z= 0.1070 Tot= 1.3998 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.4598 YY= -66.6803 ZZ= -63.5026 XY= 0.0000 XZ= -2.2499 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4211 YY= -1.7994 ZZ= 1.3783 XY= 0.0000 XZ= -2.2499 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.0227 YYY= 0.0000 ZZZ= -2.8512 XYY= 8.7966 XXY= 0.0000 XXZ= 1.5951 XZZ= -5.9706 YZZ= 0.0000 YYZ= -2.2179 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -849.6981 YYYY= -446.1377 ZZZZ= -383.2129 XXXY= 0.0000 XXXZ= -18.3469 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 7.7474 ZZZY= 0.0000 XXYY= -234.1630 XXZZ= -209.6012 YYZZ= -135.8000 XXYZ= 0.0000 YYXZ= -4.0966 ZZXY= 0.0000 N-N= 6.768649460903D+02 E-N=-2.518922103835D+03 KE= 4.960157377375D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.151830 29.025953 2 O -19.151826 29.025933 3 O -10.276277 15.888567 4 O -10.237983 15.886701 5 O -10.237799 15.895173 6 O -10.192159 15.895091 7 O -10.192131 15.885741 8 O -10.185321 15.874786 9 O -10.184478 15.888910 10 O -10.182571 15.882785 11 O -10.182389 15.889138 12 O -1.082178 2.272903 13 O -0.991856 2.736009 14 O -0.862673 1.369832 15 O -0.752367 1.586282 16 O -0.749561 1.504885 17 O -0.741182 1.507966 18 O -0.641570 1.710404 19 O -0.618470 1.581057 20 O -0.592237 1.505139 21 O -0.587799 1.480913 22 O -0.527941 1.019404 23 O -0.509546 1.090733 24 O -0.497701 1.537376 25 O -0.485261 1.473044 26 O -0.448349 1.147940 27 O -0.437963 1.530531 28 O -0.433314 1.390922 29 O -0.405296 1.380799 30 O -0.405045 1.341059 31 O -0.394954 1.177187 32 O -0.386049 1.201117 33 O -0.376009 1.489380 34 O -0.351925 1.595999 35 O -0.335970 2.232276 36 O -0.323676 1.652759 37 O -0.307107 1.458558 38 O -0.299961 1.564032 39 O -0.262197 2.081984 40 O -0.261261 1.597134 41 O -0.237735 1.751467 42 V 0.012001 1.420131 43 V 0.081308 0.928634 44 V 0.101525 1.057251 45 V 0.109084 0.991359 46 V 0.130886 1.874986 47 V 0.135916 1.155916 48 V 0.140622 1.546439 49 V 0.144994 1.066039 50 V 0.154699 1.194919 51 V 0.171914 1.351366 52 V 0.173280 1.563179 53 V 0.176102 1.276554 54 V 0.202035 1.723131 55 V 0.205303 1.205816 56 V 0.210666 1.601309 57 V 0.220243 1.666710 58 V 0.223652 1.690865 59 V 0.227627 1.186316 60 V 0.239906 1.564315 61 V 0.246745 1.897560 62 V 0.255221 1.660891 63 V 0.280589 1.671457 64 V 0.317095 2.495820 65 V 0.345307 1.893877 66 V 0.398420 2.188087 67 V 0.422390 2.115025 68 V 0.487672 1.683426 69 V 0.500291 1.874982 70 V 0.516242 1.797106 71 V 0.538632 1.935799 72 V 0.552039 2.649890 73 V 0.555047 2.022789 74 V 0.564200 2.301578 75 V 0.595792 2.315350 76 V 0.595977 2.435885 77 V 0.611270 2.342559 78 V 0.622505 2.207557 79 V 0.635243 2.521464 80 V 0.640668 2.283226 81 V 0.667164 2.358617 82 V 0.675206 2.460652 83 V 0.678649 2.701694 84 V 0.710876 2.371460 85 V 0.711421 2.257603 86 V 0.768238 2.206850 87 V 0.784683 2.153923 88 V 0.807885 2.693043 89 V 0.810953 2.249217 90 V 0.825025 2.395181 91 V 0.831578 2.609368 92 V 0.845348 2.784465 93 V 0.848273 2.792948 94 V 0.852546 2.492531 95 V 0.864612 2.688592 96 V 0.867537 2.607173 97 V 0.880279 2.586384 98 V 0.899000 2.533279 99 V 0.916035 2.689562 100 V 0.920731 2.403184 101 V 0.933709 2.518214 102 V 0.940891 2.862099 103 V 0.948589 2.797675 104 V 0.963654 2.540167 105 V 1.026822 2.599973 106 V 1.032056 2.802272 107 V 1.087934 2.312710 108 V 1.106550 2.872549 109 V 1.112242 3.112493 110 V 1.160049 2.386141 111 V 1.174790 2.557217 112 V 1.198245 2.562495 113 V 1.213516 2.288457 114 V 1.256045 2.482527 115 V 1.304690 2.609026 116 V 1.330205 2.550721 117 V 1.373058 2.938928 118 V 1.392207 2.868370 119 V 1.485234 2.626407 120 V 1.488909 2.678651 121 V 1.532442 2.725631 122 V 1.583314 2.743487 123 V 1.608996 2.758682 124 V 1.626635 2.900383 125 V 1.638738 2.834855 126 V 1.671435 2.897493 127 V 1.699201 2.985527 128 V 1.712286 3.009314 129 V 1.743286 2.988667 130 V 1.766137 3.038809 131 V 1.771459 3.106089 132 V 1.781175 3.047474 133 V 1.835457 3.347825 134 V 1.837235 3.057170 135 V 1.871272 3.326246 136 V 1.905989 3.274547 137 V 1.925466 3.387346 138 V 1.932741 3.290482 139 V 1.997073 3.524965 140 V 2.011354 3.877181 141 V 2.014799 3.693324 142 V 2.021784 3.390628 143 V 2.051474 3.637614 144 V 2.056797 3.502482 145 V 2.072631 3.515845 146 V 2.096435 3.527796 147 V 2.124975 3.542159 148 V 2.129598 3.629532 149 V 2.187379 3.452639 150 V 2.210559 3.741692 151 V 2.216162 3.874032 152 V 2.244084 3.805931 153 V 2.263054 3.674976 154 V 2.310617 3.759560 155 V 2.366546 3.767897 156 V 2.373210 3.814507 157 V 2.391229 3.785355 158 V 2.412332 3.733804 159 V 2.441143 4.009339 160 V 2.463028 3.895642 161 V 2.468382 3.929053 162 V 2.488339 3.944726 163 V 2.544565 3.988162 164 V 2.572865 4.036114 165 V 2.623857 4.313204 166 V 2.669987 4.162914 167 V 2.676456 4.200245 168 V 2.695471 4.183639 169 V 2.706656 4.236210 170 V 2.726970 4.238459 171 V 2.777135 4.474579 172 V 2.821741 4.340475 173 V 2.825682 4.374271 174 V 2.868957 4.647962 175 V 2.898676 4.626141 176 V 2.926773 4.663691 177 V 2.990721 4.591561 178 V 3.155952 5.126537 179 V 4.018664 10.853948 180 V 4.174555 10.154310 181 V 4.213957 10.609870 182 V 4.268067 10.215057 183 V 4.274132 10.388648 184 V 4.414557 10.638121 185 V 4.428030 10.558972 186 V 4.560060 10.554818 187 V 4.564671 10.637059 188 V 4.712798 11.132477 189 V 5.031561 12.107936 Total kinetic energy from orbitals= 4.960157377375D+02 Exact polarizability: 96.227 0.000 87.399 -6.489 0.000 78.987 Approx polarizability: 131.482 0.000 142.569 -10.747 0.000 114.203 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -9.1051 -1.7253 -0.0010 -0.0005 -0.0002 6.7503 Low frequencies --- 109.2969 159.5969 236.6380 Diagonal vibrational polarizability: 12.0957421 3.4686438 9.7948844 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 109.2951 159.5949 236.6373 Red. masses -- 5.2673 2.3093 4.1919 Frc consts -- 0.0371 0.0347 0.1383 IR Inten -- 0.0516 7.8245 4.4607 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.08 -0.06 -0.01 0.00 0.04 -0.09 0.00 -0.05 2 6 -0.02 -0.08 0.06 -0.01 0.00 0.04 -0.09 0.00 -0.05 3 6 -0.06 0.03 0.08 -0.02 0.00 0.00 -0.01 0.00 0.11 4 6 -0.08 0.14 0.05 -0.04 0.00 0.00 0.21 0.00 0.12 5 6 0.08 0.14 -0.05 -0.04 0.00 0.00 0.21 0.00 0.12 6 6 0.06 0.03 -0.08 -0.02 0.00 0.00 -0.01 0.00 0.11 7 1 0.04 -0.14 -0.11 0.00 0.00 0.06 -0.16 0.00 -0.21 8 1 -0.04 -0.14 0.11 0.00 0.00 0.06 -0.16 0.00 -0.21 9 1 -0.12 0.03 0.16 -0.02 0.00 0.01 0.00 0.00 0.12 10 1 0.12 0.03 -0.16 -0.02 0.00 0.01 0.00 0.00 0.12 11 1 0.14 0.10 -0.11 -0.03 -0.01 0.00 0.30 0.01 -0.02 12 1 0.13 0.25 -0.04 -0.03 0.01 0.01 0.28 -0.01 0.28 13 1 -0.14 0.10 0.11 -0.03 0.01 0.00 0.30 -0.01 -0.02 14 1 -0.13 0.25 0.04 -0.03 -0.01 0.01 0.28 0.01 0.28 15 6 0.00 -0.16 0.00 0.20 0.00 0.19 -0.06 0.00 -0.10 16 6 0.02 0.03 -0.05 0.00 0.00 -0.04 0.00 0.00 0.07 17 6 -0.02 0.03 0.05 0.00 0.00 -0.04 0.00 0.00 0.07 18 1 0.00 -0.42 0.00 0.66 0.00 0.14 0.03 0.00 -0.11 19 1 0.20 0.09 -0.06 0.02 -0.02 -0.03 0.14 0.01 0.07 20 1 -0.20 0.09 0.06 0.02 0.02 -0.03 0.14 -0.01 0.07 21 1 0.00 -0.06 0.00 0.10 0.00 0.64 -0.07 0.00 -0.02 22 8 -0.06 -0.04 -0.30 -0.04 0.02 -0.10 -0.10 0.01 -0.16 23 8 0.06 -0.04 0.30 -0.04 -0.02 -0.10 -0.10 -0.01 -0.16 4 5 6 A A A Frequencies -- 250.3954 349.9552 366.8599 Red. masses -- 1.8141 2.4554 4.5031 Frc consts -- 0.0670 0.1772 0.3571 IR Inten -- 0.0722 1.3644 0.0509 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.03 0.08 0.00 0.13 -0.03 0.17 -0.01 2 6 -0.01 -0.03 -0.03 0.08 0.00 0.13 0.03 0.17 0.01 3 6 0.00 -0.01 0.01 -0.03 0.00 -0.07 0.09 -0.03 0.04 4 6 0.17 0.01 0.02 0.12 0.00 -0.06 -0.02 -0.05 0.02 5 6 -0.17 0.01 -0.02 0.12 0.00 -0.06 0.02 -0.05 -0.02 6 6 0.00 -0.01 -0.01 -0.03 0.00 -0.07 -0.09 -0.03 -0.04 7 1 0.03 -0.03 0.04 0.26 0.00 0.48 -0.08 0.24 -0.02 8 1 -0.03 -0.03 -0.04 0.26 0.00 0.48 0.08 0.24 0.02 9 1 -0.01 -0.01 0.02 -0.04 0.00 -0.09 0.32 -0.03 0.02 10 1 0.01 -0.01 -0.02 -0.04 0.00 -0.09 -0.32 -0.03 -0.02 11 1 -0.39 0.21 0.18 0.20 0.00 -0.19 0.11 -0.07 -0.15 12 1 -0.36 -0.17 -0.25 0.18 -0.01 0.08 0.10 -0.02 0.09 13 1 0.39 0.21 -0.18 0.20 0.00 -0.19 -0.11 -0.07 0.15 14 1 0.36 -0.17 0.25 0.18 0.01 0.08 -0.10 -0.02 -0.09 15 6 0.00 0.02 0.00 -0.07 0.00 0.01 0.00 0.12 0.00 16 6 -0.01 -0.01 0.01 -0.07 0.01 -0.03 -0.05 -0.18 0.05 17 6 0.01 -0.01 -0.01 -0.07 -0.01 -0.03 0.05 -0.18 -0.05 18 1 0.00 -0.03 0.00 -0.05 0.00 0.01 0.00 0.04 0.00 19 1 0.02 -0.02 0.02 -0.11 0.00 -0.03 -0.03 -0.28 0.09 20 1 -0.02 -0.02 -0.02 -0.11 0.00 -0.03 0.03 -0.28 -0.09 21 1 0.00 0.06 0.00 -0.07 0.00 0.02 0.00 0.31 0.00 22 8 -0.04 0.02 -0.05 -0.07 0.00 0.00 -0.21 0.03 -0.08 23 8 0.04 0.02 0.05 -0.07 0.00 0.00 0.21 0.03 0.08 7 8 9 A A A Frequencies -- 397.2794 489.1142 584.4430 Red. masses -- 4.5427 4.1549 4.1200 Frc consts -- 0.4224 0.5856 0.8292 IR Inten -- 0.4111 1.9173 0.3600 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.02 0.21 0.20 0.00 -0.08 -0.09 -0.13 0.18 2 6 -0.14 0.02 -0.21 0.20 0.00 -0.08 0.09 -0.13 -0.18 3 6 -0.10 0.04 -0.10 0.17 0.02 0.00 0.19 -0.09 -0.02 4 6 -0.03 0.16 -0.09 -0.04 0.00 -0.01 0.03 0.09 -0.03 5 6 0.03 0.16 0.09 -0.04 0.00 -0.01 -0.03 0.09 0.03 6 6 0.10 0.04 0.10 0.17 -0.02 0.00 -0.19 -0.09 0.02 7 1 0.26 -0.01 0.41 0.13 0.04 -0.16 -0.13 0.04 0.35 8 1 -0.26 -0.01 -0.41 0.13 -0.04 -0.16 0.13 0.04 -0.35 9 1 -0.02 0.04 0.05 0.22 0.03 0.00 0.09 -0.10 0.12 10 1 0.02 0.04 -0.05 0.22 -0.03 0.00 -0.09 -0.10 -0.12 11 1 0.02 0.09 0.15 -0.23 0.03 0.24 0.14 0.10 -0.23 12 1 0.01 0.17 0.05 -0.19 -0.02 -0.29 0.10 0.10 0.28 13 1 -0.02 0.09 -0.15 -0.23 -0.03 0.24 -0.14 0.10 0.23 14 1 -0.01 0.17 -0.05 -0.19 0.02 -0.29 -0.10 0.10 -0.28 15 6 0.00 -0.04 0.00 -0.13 0.00 0.06 0.00 0.06 0.00 16 6 -0.09 -0.09 -0.04 -0.02 0.00 0.11 0.09 -0.03 0.00 17 6 0.09 -0.09 0.04 -0.02 0.00 0.11 -0.09 -0.03 0.00 18 1 0.00 -0.01 0.00 -0.02 0.00 0.05 0.00 0.02 0.00 19 1 -0.18 -0.07 -0.06 -0.03 0.03 0.10 0.10 -0.04 0.00 20 1 0.18 -0.07 0.06 -0.03 -0.03 0.10 -0.10 -0.04 0.00 21 1 0.00 0.05 0.00 -0.15 0.00 0.16 0.00 -0.04 0.00 22 8 -0.08 -0.09 0.04 -0.17 0.01 -0.04 0.06 0.10 -0.05 23 8 0.08 -0.09 -0.04 -0.17 -0.01 -0.04 -0.06 0.10 0.05 10 11 12 A A A Frequencies -- 621.1107 638.8543 717.0276 Red. masses -- 3.7256 5.9225 1.5321 Frc consts -- 0.8468 1.4242 0.4641 IR Inten -- 0.3723 4.0469 37.2623 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 0.06 0.14 0.14 -0.01 -0.07 0.04 0.00 0.12 2 6 -0.16 0.06 -0.14 0.14 0.01 -0.07 0.04 0.00 0.12 3 6 -0.02 0.03 0.13 -0.03 0.30 0.01 0.02 -0.03 0.02 4 6 -0.01 -0.11 0.14 -0.01 0.05 0.22 0.01 -0.01 -0.05 5 6 0.01 -0.11 -0.14 -0.01 -0.05 0.22 0.01 0.01 -0.05 6 6 0.02 0.03 -0.13 -0.03 -0.30 0.01 0.02 0.03 0.02 7 1 0.31 -0.02 0.33 -0.03 0.19 -0.13 -0.30 -0.02 -0.60 8 1 -0.31 -0.02 -0.33 -0.03 -0.19 -0.13 -0.30 0.02 -0.60 9 1 -0.02 0.03 -0.05 -0.10 0.29 0.04 0.03 -0.03 0.03 10 1 0.02 0.03 0.05 -0.10 -0.29 0.04 0.03 0.03 0.03 11 1 0.07 -0.09 -0.24 0.07 0.07 0.04 0.06 -0.05 -0.09 12 1 0.07 -0.04 -0.08 0.04 0.09 0.21 0.05 0.01 0.04 13 1 -0.07 -0.09 0.24 0.07 -0.07 0.04 0.06 0.05 -0.09 14 1 -0.07 -0.04 0.08 0.04 -0.09 0.21 0.05 -0.01 0.04 15 6 0.00 -0.05 0.00 0.00 0.00 0.01 -0.02 0.00 0.02 16 6 0.05 0.05 0.12 -0.10 0.05 -0.21 -0.02 -0.01 -0.06 17 6 -0.05 0.05 -0.12 -0.10 -0.05 -0.21 -0.02 0.01 -0.06 18 1 0.00 -0.04 0.00 -0.03 0.00 0.01 -0.04 0.00 0.02 19 1 0.20 -0.07 0.17 -0.10 -0.19 -0.12 -0.05 -0.06 -0.04 20 1 -0.20 -0.07 -0.17 -0.10 0.19 -0.12 -0.05 0.06 -0.04 21 1 0.00 -0.11 0.00 0.00 0.00 -0.01 -0.02 0.00 0.01 22 8 0.04 0.02 -0.02 0.02 0.00 0.03 -0.01 0.01 0.01 23 8 -0.04 0.02 0.02 0.02 0.00 0.03 -0.01 -0.01 0.01 13 14 15 A A A Frequencies -- 744.0006 793.4591 797.3706 Red. masses -- 9.8955 5.1448 3.9113 Frc consts -- 3.2273 1.9084 1.4652 IR Inten -- 0.2186 5.1106 0.0242 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.00 -0.11 -0.10 0.05 0.03 -0.01 0.03 2 6 -0.03 0.00 0.00 0.11 -0.10 -0.05 0.03 0.01 0.03 3 6 -0.04 0.04 -0.01 0.08 0.11 0.01 -0.08 0.20 0.02 4 6 0.00 0.01 -0.03 0.06 -0.02 -0.02 -0.03 0.08 -0.16 5 6 0.00 -0.01 -0.03 -0.06 -0.02 0.02 -0.03 -0.08 -0.16 6 6 -0.04 -0.04 -0.01 -0.08 0.11 -0.01 -0.08 -0.20 0.02 7 1 -0.02 0.01 0.04 -0.15 -0.03 0.06 -0.16 0.15 -0.10 8 1 -0.02 -0.01 0.04 0.15 -0.03 -0.06 -0.16 -0.15 -0.10 9 1 -0.16 0.04 -0.07 -0.22 0.11 -0.06 -0.20 0.20 0.04 10 1 -0.16 -0.04 -0.07 0.22 0.11 0.06 -0.20 -0.20 0.04 11 1 0.02 0.00 -0.06 0.09 -0.05 -0.19 0.08 -0.13 -0.28 12 1 0.01 -0.02 -0.01 0.07 -0.07 0.31 0.07 0.02 -0.06 13 1 0.02 0.00 -0.06 -0.09 -0.05 0.19 0.08 0.13 -0.28 14 1 0.01 0.02 -0.01 -0.07 -0.07 -0.31 0.07 -0.02 -0.06 15 6 -0.18 0.00 0.16 0.00 -0.04 0.00 0.05 0.00 -0.04 16 6 0.12 0.17 0.00 -0.02 0.20 0.14 0.03 0.11 0.18 17 6 0.12 -0.17 0.00 0.02 0.20 -0.14 0.03 -0.11 0.18 18 1 -0.44 0.00 0.23 0.00 0.03 0.00 0.12 0.00 -0.05 19 1 0.03 0.05 0.05 0.00 0.16 0.18 0.17 0.25 0.13 20 1 0.03 -0.05 0.05 0.00 0.16 -0.18 0.17 -0.25 0.13 21 1 -0.16 0.00 -0.02 0.00 0.27 0.00 0.04 0.00 0.00 22 8 0.05 0.48 -0.04 -0.18 -0.15 0.05 0.02 -0.06 -0.03 23 8 0.05 -0.48 -0.04 0.18 -0.15 -0.05 0.02 0.06 -0.03 16 17 18 A A A Frequencies -- 832.7661 835.2456 870.3144 Red. masses -- 1.5259 2.6286 2.1869 Frc consts -- 0.6235 1.0804 0.9760 IR Inten -- 7.4250 4.5308 7.1576 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.01 0.04 -0.06 0.03 0.04 -0.03 0.00 -0.03 2 6 -0.06 0.01 0.04 0.06 0.03 -0.04 -0.03 0.00 -0.03 3 6 0.02 0.05 0.02 0.00 -0.11 -0.03 0.04 0.02 0.10 4 6 0.10 0.05 -0.04 -0.02 0.01 0.18 -0.03 0.13 -0.08 5 6 0.10 -0.05 -0.04 0.02 0.01 -0.18 -0.03 -0.13 -0.08 6 6 0.02 -0.05 0.02 0.00 -0.11 0.03 0.04 -0.02 0.10 7 1 -0.07 -0.01 0.02 -0.14 0.20 0.13 0.07 0.01 0.19 8 1 -0.07 0.01 0.02 0.14 0.20 -0.13 0.07 -0.01 0.19 9 1 0.00 0.05 0.07 -0.03 -0.11 -0.13 0.19 0.02 0.38 10 1 0.00 -0.05 0.07 0.03 -0.11 0.13 0.19 -0.02 0.38 11 1 -0.23 0.28 0.22 -0.01 0.16 -0.23 0.10 -0.31 -0.15 12 1 -0.19 -0.34 -0.34 0.01 0.16 -0.32 0.11 0.03 0.05 13 1 -0.23 -0.28 0.22 0.01 0.16 0.23 0.10 0.31 -0.15 14 1 -0.19 0.34 -0.34 -0.01 0.16 0.32 0.11 -0.03 0.05 15 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.02 16 6 -0.02 0.00 -0.03 -0.06 0.06 -0.09 0.02 -0.10 -0.06 17 6 -0.02 0.00 -0.03 0.06 0.06 0.09 0.02 0.10 -0.06 18 1 0.00 0.00 0.00 0.00 0.01 0.00 -0.07 0.00 0.03 19 1 0.01 -0.08 0.00 -0.15 0.24 -0.17 0.01 -0.28 0.02 20 1 0.01 0.08 0.00 0.15 0.24 0.17 0.01 0.28 0.02 21 1 0.00 0.00 0.01 0.00 0.10 0.00 -0.02 0.00 0.00 22 8 0.01 0.00 0.00 -0.03 -0.04 0.03 -0.02 0.02 0.01 23 8 0.01 0.00 0.00 0.03 -0.04 -0.03 -0.02 -0.02 0.01 19 20 21 A A A Frequencies -- 952.4194 962.5331 964.1259 Red. masses -- 2.2593 2.4479 1.3996 Frc consts -- 1.2075 1.3362 0.7665 IR Inten -- 14.9599 0.2372 0.0042 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.02 -0.08 0.14 0.04 -0.07 -0.09 0.00 -0.07 2 6 -0.07 -0.02 0.08 0.14 -0.04 -0.07 0.09 0.00 0.07 3 6 0.08 0.04 0.02 -0.13 -0.11 0.05 -0.03 0.01 0.01 4 6 0.05 -0.01 0.02 0.01 0.08 -0.01 -0.04 -0.01 -0.02 5 6 -0.05 -0.01 -0.02 0.01 -0.08 -0.01 0.04 -0.01 0.02 6 6 -0.08 0.04 -0.02 -0.13 0.11 0.05 0.03 0.01 -0.01 7 1 0.35 -0.22 0.19 0.14 0.05 -0.10 0.20 0.08 0.62 8 1 -0.35 -0.22 -0.19 0.14 -0.05 -0.10 -0.20 0.08 -0.62 9 1 0.25 0.05 0.02 -0.41 -0.12 0.24 -0.10 0.00 0.05 10 1 -0.25 0.05 -0.02 -0.41 0.12 0.24 0.10 0.00 -0.05 11 1 0.04 0.00 -0.17 -0.09 0.07 0.04 -0.05 -0.02 0.15 12 1 0.03 -0.06 0.18 -0.06 -0.37 0.10 -0.03 -0.01 -0.12 13 1 -0.04 0.00 0.17 -0.09 -0.07 0.04 0.05 -0.02 -0.15 14 1 -0.03 -0.06 -0.18 -0.06 0.37 0.10 0.03 -0.01 0.12 15 6 0.00 0.15 0.00 0.04 0.00 -0.03 0.00 0.00 0.00 16 6 0.01 0.00 -0.12 -0.02 -0.01 0.01 0.02 -0.01 0.02 17 6 -0.01 0.00 0.12 -0.02 0.01 0.01 -0.02 -0.01 -0.02 18 1 0.00 0.07 0.00 0.02 0.00 -0.02 0.00 0.02 0.00 19 1 0.07 0.18 -0.19 -0.02 0.02 -0.01 0.04 -0.05 0.03 20 1 -0.07 0.18 0.19 -0.02 -0.02 -0.01 -0.04 -0.05 -0.03 21 1 0.00 0.26 0.00 0.04 0.00 -0.03 0.00 0.00 0.00 22 8 0.01 -0.07 0.00 0.01 0.02 0.01 -0.01 0.00 0.00 23 8 -0.01 -0.07 0.00 0.01 -0.02 0.01 0.01 0.00 0.00 22 23 24 A A A Frequencies -- 987.5906 999.4904 1025.1726 Red. masses -- 2.7318 4.8963 4.5444 Frc consts -- 1.5699 2.8819 2.8140 IR Inten -- 37.0450 16.5825 10.8218 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.02 0.11 0.02 -0.01 0.02 -0.09 -0.09 0.05 2 6 0.06 -0.02 -0.11 0.02 0.01 0.02 0.09 -0.09 -0.05 3 6 -0.05 0.08 0.05 0.03 0.01 -0.01 0.04 0.25 0.01 4 6 -0.07 -0.04 0.02 0.00 -0.01 0.00 0.00 -0.07 0.12 5 6 0.07 -0.04 -0.02 0.00 0.01 0.00 0.00 -0.07 -0.12 6 6 0.05 0.08 -0.05 0.03 -0.01 -0.01 -0.04 0.25 -0.01 7 1 -0.29 0.11 -0.16 -0.04 0.04 -0.02 -0.07 -0.13 0.05 8 1 0.29 0.11 0.16 -0.04 -0.04 -0.02 0.07 -0.13 -0.05 9 1 -0.20 0.08 0.12 0.29 0.01 0.03 0.11 0.25 0.13 10 1 0.20 0.08 -0.12 0.29 -0.01 0.03 -0.11 0.25 -0.13 11 1 -0.08 -0.07 0.23 0.00 -0.06 0.03 -0.01 -0.10 -0.08 12 1 -0.04 -0.06 -0.21 0.01 0.07 -0.01 0.02 -0.13 -0.04 13 1 0.08 -0.07 -0.23 0.00 0.06 0.03 0.01 -0.10 0.08 14 1 0.04 -0.06 0.21 0.01 -0.07 -0.01 -0.02 -0.13 0.04 15 6 0.00 0.21 0.00 0.25 0.00 -0.21 0.00 -0.14 0.00 16 6 0.09 -0.05 -0.05 -0.25 -0.09 0.12 -0.14 -0.08 -0.11 17 6 -0.09 -0.05 0.05 -0.25 0.09 0.12 0.14 -0.08 0.11 18 1 0.00 0.13 0.00 0.21 0.00 -0.20 0.00 -0.13 0.00 19 1 0.27 -0.01 -0.06 -0.33 -0.06 0.10 -0.30 -0.20 -0.07 20 1 -0.27 -0.01 0.06 -0.33 0.06 0.10 0.30 -0.20 0.07 21 1 0.00 0.30 0.00 0.26 0.00 -0.25 0.00 -0.31 0.00 22 8 0.03 -0.08 -0.02 0.05 0.15 -0.01 0.01 0.09 0.01 23 8 -0.03 -0.08 0.02 0.05 -0.15 -0.01 -0.01 0.09 -0.01 25 26 27 A A A Frequencies -- 1029.8094 1052.1485 1066.6717 Red. masses -- 2.4747 2.1470 3.1893 Frc consts -- 1.5463 1.4003 2.1380 IR Inten -- 8.0640 1.0821 11.8213 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 0.03 0.00 0.04 0.03 0.04 -0.02 0.02 2 6 -0.04 0.01 0.03 0.00 0.04 -0.03 -0.04 -0.02 -0.02 3 6 0.08 -0.05 -0.07 -0.01 -0.05 0.16 0.10 0.00 0.02 4 6 -0.01 0.18 0.06 0.02 -0.02 -0.07 -0.12 0.00 -0.01 5 6 -0.01 -0.18 0.06 -0.02 -0.02 0.07 0.12 0.00 0.01 6 6 0.08 0.05 -0.07 0.01 -0.05 -0.16 -0.10 0.00 -0.02 7 1 0.06 -0.20 -0.06 -0.10 0.18 0.05 0.09 -0.17 -0.10 8 1 0.06 0.20 -0.06 0.10 0.18 -0.05 -0.09 -0.17 0.10 9 1 0.04 -0.04 0.00 -0.02 -0.06 0.54 0.35 0.01 0.01 10 1 0.04 0.04 0.00 0.02 -0.06 -0.54 -0.35 0.01 -0.01 11 1 0.01 -0.36 0.14 0.01 -0.12 0.09 -0.12 0.06 0.33 12 1 0.03 -0.15 0.10 -0.02 -0.11 0.14 -0.07 -0.08 -0.30 13 1 0.01 0.36 0.14 -0.01 -0.12 -0.09 0.12 0.06 -0.33 14 1 0.03 0.15 0.10 0.02 -0.11 -0.14 0.07 -0.08 0.30 15 6 -0.01 0.00 0.00 0.00 -0.05 0.00 0.00 -0.16 0.00 16 6 -0.05 0.10 -0.01 -0.07 0.05 -0.07 0.16 0.05 -0.07 17 6 -0.05 -0.10 -0.01 0.07 0.05 0.07 -0.16 0.05 0.07 18 1 0.04 0.00 -0.01 0.00 -0.07 0.00 0.00 0.10 0.00 19 1 -0.12 0.41 -0.13 -0.09 0.17 -0.12 -0.02 0.05 -0.06 20 1 -0.12 -0.41 -0.13 0.09 0.17 0.12 0.02 0.05 0.06 21 1 -0.02 0.00 0.04 0.00 0.01 0.00 0.00 0.06 0.00 22 8 0.02 -0.02 -0.01 0.00 0.01 0.02 -0.11 0.05 0.07 23 8 0.02 0.02 -0.01 0.00 0.01 -0.02 0.11 0.05 -0.07 28 29 30 A A A Frequencies -- 1092.5908 1117.5022 1138.1714 Red. masses -- 2.8445 2.7902 2.1709 Frc consts -- 2.0007 2.0530 1.6569 IR Inten -- 24.3537 12.6031 130.2725 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.03 0.00 0.03 -0.01 0.02 0.01 -0.01 2 6 -0.01 -0.01 -0.03 0.00 0.03 0.01 0.02 -0.01 -0.01 3 6 0.06 -0.03 0.16 -0.09 0.01 -0.01 -0.02 -0.01 0.01 4 6 0.02 -0.10 -0.07 0.12 0.00 0.02 0.00 -0.02 -0.01 5 6 0.02 0.10 -0.07 -0.12 0.00 -0.02 0.00 0.02 -0.01 6 6 0.06 0.03 0.16 0.09 0.01 0.01 -0.02 0.01 0.01 7 1 0.18 -0.17 0.05 -0.03 0.08 0.01 -0.13 0.27 0.08 8 1 0.18 0.17 0.05 0.03 0.08 -0.01 -0.13 -0.27 0.08 9 1 -0.26 -0.04 0.24 -0.40 0.00 -0.04 0.29 -0.01 0.15 10 1 -0.26 0.04 0.24 0.40 0.00 0.04 0.29 0.01 0.15 11 1 0.02 -0.11 0.08 0.10 -0.12 -0.27 -0.02 0.14 -0.07 12 1 0.04 0.34 -0.21 0.07 0.09 0.27 -0.01 -0.06 0.06 13 1 0.02 0.11 0.08 -0.10 -0.12 0.27 -0.02 -0.14 -0.07 14 1 0.04 -0.34 -0.21 -0.07 0.09 -0.27 -0.01 0.06 0.06 15 6 -0.02 0.00 -0.01 0.00 -0.10 0.00 -0.07 0.00 0.19 16 6 -0.11 0.13 -0.06 0.15 -0.04 -0.12 -0.08 -0.04 0.02 17 6 -0.11 -0.13 -0.06 -0.15 -0.04 0.12 -0.08 0.04 0.02 18 1 0.10 0.00 -0.03 0.00 0.11 0.00 -0.40 0.00 0.21 19 1 0.00 0.18 -0.08 0.13 -0.22 -0.04 -0.02 0.27 -0.11 20 1 0.00 -0.18 -0.08 -0.13 -0.22 0.04 -0.02 -0.27 -0.11 21 1 -0.03 0.00 0.07 0.00 0.04 0.00 0.04 0.00 -0.24 22 8 0.04 -0.02 0.00 -0.07 0.04 0.05 0.09 -0.03 -0.09 23 8 0.04 0.02 0.00 0.07 0.04 -0.05 0.09 0.03 -0.09 31 32 33 A A A Frequencies -- 1155.0882 1169.3512 1191.2061 Red. masses -- 1.2974 1.0812 2.0011 Frc consts -- 1.0199 0.8711 1.6730 IR Inten -- 26.5253 8.3624 111.0118 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.01 0.00 -0.02 0.00 -0.01 0.01 0.00 2 6 0.00 -0.02 -0.01 0.00 0.02 0.00 -0.01 -0.01 0.00 3 6 0.01 -0.02 0.03 -0.01 0.02 -0.02 0.02 -0.01 0.02 4 6 0.00 -0.01 -0.01 -0.02 -0.01 0.01 0.00 0.00 0.00 5 6 0.00 0.01 -0.01 -0.02 0.01 0.01 0.00 0.00 0.00 6 6 0.01 0.02 0.03 -0.01 -0.02 -0.02 0.02 0.01 0.02 7 1 -0.22 0.43 0.14 0.16 -0.30 -0.08 -0.05 0.10 0.04 8 1 -0.22 -0.43 0.14 0.16 0.30 -0.08 -0.05 -0.10 0.04 9 1 0.24 -0.02 0.02 0.15 0.02 0.32 0.00 -0.01 0.09 10 1 0.24 0.02 0.02 0.15 -0.02 0.32 0.00 0.01 0.09 11 1 0.00 0.05 -0.04 0.01 0.34 -0.25 0.01 0.04 -0.04 12 1 -0.01 -0.11 0.08 -0.01 0.01 0.02 0.00 0.04 -0.04 13 1 0.00 -0.05 -0.04 0.01 -0.34 -0.25 0.01 -0.04 -0.04 14 1 -0.01 0.11 0.08 -0.01 -0.01 0.02 0.00 -0.04 -0.04 15 6 -0.02 0.00 -0.09 -0.01 0.00 -0.03 0.21 0.00 0.04 16 6 0.02 0.04 -0.03 0.02 -0.01 0.00 0.05 0.05 -0.03 17 6 0.02 -0.04 -0.03 0.02 0.01 0.00 0.05 -0.05 -0.03 18 1 0.29 0.00 -0.12 0.09 0.00 -0.04 -0.49 0.00 0.13 19 1 -0.04 0.23 -0.11 -0.07 0.23 -0.10 -0.07 0.18 -0.08 20 1 -0.04 -0.23 -0.11 -0.07 -0.23 -0.10 -0.07 -0.18 -0.08 21 1 -0.11 0.00 0.26 -0.04 0.00 0.09 0.36 0.00 -0.62 22 8 -0.02 0.01 0.04 -0.01 0.01 0.01 -0.11 0.00 0.02 23 8 -0.02 -0.01 0.04 -0.01 -0.01 0.01 -0.11 0.00 0.02 34 35 36 A A A Frequencies -- 1208.3857 1219.2509 1268.6865 Red. masses -- 1.2854 1.0611 1.1823 Frc consts -- 1.1059 0.9294 1.1212 IR Inten -- 3.3839 0.0095 0.1984 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 0.02 0.00 0.00 0.00 0.02 0.01 -0.01 2 6 0.00 -0.04 0.02 0.00 0.00 0.00 -0.02 0.01 0.01 3 6 -0.01 -0.02 -0.07 0.00 0.00 0.00 0.04 -0.01 0.01 4 6 0.03 0.03 0.04 0.00 0.00 0.00 -0.07 0.00 -0.01 5 6 0.03 -0.03 0.04 0.00 0.00 0.00 0.07 0.00 0.01 6 6 -0.01 0.02 -0.07 0.00 0.00 0.00 -0.04 -0.01 -0.01 7 1 -0.13 0.21 0.02 0.00 0.00 0.00 0.02 0.02 -0.01 8 1 -0.13 -0.21 0.02 0.00 0.00 0.00 -0.02 0.02 0.01 9 1 -0.20 -0.03 0.31 0.00 0.00 0.04 -0.34 -0.01 -0.06 10 1 -0.20 0.03 0.31 0.00 0.00 -0.04 0.34 -0.01 0.06 11 1 0.01 -0.02 0.05 -0.01 -0.01 0.01 -0.04 0.39 -0.10 12 1 0.02 0.40 -0.34 0.00 0.00 0.01 -0.04 -0.40 0.13 13 1 0.01 0.02 0.05 0.01 -0.01 -0.01 0.04 0.39 0.10 14 1 0.02 -0.40 -0.34 0.00 0.00 -0.01 0.04 -0.40 -0.13 15 6 -0.02 0.00 -0.01 0.00 0.03 0.00 0.00 0.01 0.00 16 6 0.02 -0.03 0.01 0.00 0.00 0.00 -0.01 0.00 -0.03 17 6 0.02 0.03 0.01 0.00 0.00 0.00 0.01 0.00 0.03 18 1 0.06 0.00 -0.02 0.00 0.69 0.00 0.00 0.01 0.00 19 1 -0.06 0.05 -0.02 -0.02 0.07 -0.03 -0.05 -0.15 0.03 20 1 -0.06 -0.05 -0.02 0.02 0.07 0.03 0.05 -0.15 -0.03 21 1 -0.03 0.00 0.05 0.00 -0.71 0.00 0.00 -0.03 0.00 22 8 0.00 0.01 0.00 -0.02 -0.02 -0.02 0.00 0.00 0.00 23 8 0.00 -0.01 0.00 0.02 -0.02 0.02 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1289.1733 1303.4479 1326.1220 Red. masses -- 1.4869 1.6397 1.2620 Frc consts -- 1.4560 1.6413 1.3076 IR Inten -- 3.0145 0.5971 0.2785 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 0.00 0.01 0.02 -0.01 -0.02 -0.03 0.00 2 6 -0.03 -0.03 0.00 -0.01 0.02 0.01 0.02 -0.03 0.00 3 6 0.11 -0.02 -0.02 -0.02 0.00 -0.11 -0.08 0.01 0.01 4 6 -0.04 0.02 0.01 -0.01 0.02 0.09 -0.01 0.01 -0.01 5 6 -0.04 -0.02 0.01 0.01 0.02 -0.09 0.01 0.01 0.01 6 6 0.11 0.02 -0.02 0.02 0.00 0.11 0.08 0.01 -0.01 7 1 -0.08 0.14 0.07 0.04 -0.04 -0.02 -0.11 0.13 0.05 8 1 -0.08 -0.14 0.07 -0.04 -0.04 0.02 0.11 0.13 -0.05 9 1 -0.27 -0.03 0.08 -0.04 -0.02 0.53 0.33 0.02 -0.14 10 1 -0.27 0.03 0.08 0.04 -0.02 -0.53 -0.33 0.02 0.14 11 1 0.03 0.30 -0.31 -0.03 -0.10 0.05 0.00 0.21 -0.11 12 1 0.00 -0.10 0.15 0.02 -0.27 0.17 -0.01 -0.23 0.15 13 1 0.03 -0.30 -0.31 0.03 -0.10 -0.05 0.00 0.21 0.11 14 1 0.00 0.10 0.15 -0.02 -0.27 -0.17 0.01 -0.23 -0.15 15 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 16 6 -0.02 0.06 0.02 0.05 -0.02 0.06 -0.01 -0.03 0.02 17 6 -0.02 -0.06 0.02 -0.05 -0.02 -0.06 0.01 -0.03 -0.02 18 1 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 -0.10 0.00 19 1 -0.19 -0.29 0.16 -0.11 0.23 -0.04 0.33 0.26 -0.09 20 1 -0.19 0.29 0.16 0.11 0.23 0.04 -0.33 0.26 0.09 21 1 0.00 0.00 0.00 0.00 0.06 0.00 0.00 -0.11 0.00 22 8 0.01 -0.02 -0.02 0.00 0.00 0.00 -0.02 0.02 0.02 23 8 0.01 0.02 -0.02 0.00 0.00 0.00 0.02 0.02 -0.02 40 41 42 A A A Frequencies -- 1338.2113 1348.1797 1372.8890 Red. masses -- 1.3027 1.3190 1.6614 Frc consts -- 1.3745 1.4125 1.8450 IR Inten -- 0.7120 0.0030 0.3684 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.04 0.01 0.03 -0.02 -0.01 0.02 -0.01 -0.01 2 6 0.02 0.04 -0.01 -0.03 -0.02 0.01 0.02 0.01 -0.01 3 6 0.05 0.01 0.01 0.04 -0.01 0.05 -0.09 -0.05 0.01 4 6 0.00 -0.02 -0.03 0.00 0.07 0.06 0.01 0.05 0.02 5 6 0.00 -0.02 0.03 0.00 0.07 -0.06 0.01 -0.05 0.02 6 6 -0.05 0.01 -0.01 -0.04 -0.01 -0.05 -0.09 0.05 0.01 7 1 0.13 -0.22 -0.07 -0.07 0.15 0.04 0.03 -0.03 -0.03 8 1 -0.13 -0.22 0.07 0.07 0.15 -0.04 0.03 0.03 -0.03 9 1 -0.34 0.00 -0.04 -0.14 0.00 -0.35 0.47 -0.04 0.00 10 1 0.34 0.00 0.04 0.14 0.00 0.35 0.47 0.04 0.00 11 1 0.02 0.05 -0.05 -0.03 -0.37 0.29 0.00 0.08 -0.06 12 1 -0.01 0.15 -0.12 0.00 -0.18 0.17 0.01 0.19 -0.20 13 1 -0.02 0.05 0.05 0.03 -0.37 -0.29 0.00 -0.08 -0.06 14 1 0.01 0.15 0.12 0.00 -0.18 -0.17 0.01 -0.19 -0.20 15 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 16 6 -0.01 -0.07 0.03 -0.01 -0.03 0.01 0.00 0.12 0.00 17 6 0.01 -0.07 -0.03 0.01 -0.03 -0.01 0.00 -0.12 0.00 18 1 0.00 -0.18 0.00 0.00 -0.07 0.00 0.01 0.00 0.00 19 1 0.13 0.43 -0.17 -0.07 0.14 -0.06 -0.06 -0.34 0.19 20 1 -0.13 0.43 0.17 0.07 0.14 0.06 -0.06 0.34 0.19 21 1 0.00 -0.13 0.00 0.00 -0.05 0.00 0.02 0.00 -0.04 22 8 -0.02 0.02 0.02 0.00 0.01 0.00 0.01 -0.02 -0.01 23 8 0.02 0.02 -0.02 0.00 0.01 0.00 0.01 0.02 -0.01 43 44 45 A A A Frequencies -- 1379.6293 1394.4738 1397.2945 Red. masses -- 1.2491 1.4869 1.3180 Frc consts -- 1.4008 1.7035 1.5162 IR Inten -- 8.2746 0.2830 1.3805 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.07 -0.03 -0.04 0.01 -0.01 -0.01 2 6 0.00 -0.01 0.00 -0.07 -0.03 0.04 0.01 0.01 -0.01 3 6 0.02 -0.03 0.02 0.07 0.01 -0.06 -0.01 0.00 0.08 4 6 -0.01 0.06 0.02 -0.01 -0.01 0.01 0.00 0.06 0.01 5 6 -0.01 -0.06 0.02 0.01 -0.01 -0.01 0.00 -0.06 0.01 6 6 0.02 0.03 0.02 -0.07 0.01 0.06 -0.01 0.00 0.08 7 1 0.00 0.02 0.00 -0.10 0.26 0.05 0.02 -0.02 0.00 8 1 0.00 -0.02 0.00 0.10 0.26 -0.05 0.02 0.02 0.00 9 1 -0.03 -0.03 -0.21 -0.12 0.00 0.19 -0.08 0.01 -0.43 10 1 -0.03 0.03 -0.21 0.12 0.00 -0.19 -0.08 -0.01 -0.43 11 1 0.02 0.20 -0.21 -0.02 -0.08 0.07 0.03 0.11 -0.15 12 1 0.01 0.13 -0.10 0.01 0.10 -0.10 -0.01 0.14 -0.19 13 1 0.02 -0.20 -0.21 0.02 -0.08 -0.07 0.03 -0.11 -0.15 14 1 0.01 -0.13 -0.10 -0.01 0.10 0.10 -0.01 -0.14 -0.19 15 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 16 6 -0.06 -0.02 -0.01 -0.06 0.02 -0.02 0.03 -0.05 0.00 17 6 -0.06 0.02 -0.01 0.06 0.02 0.02 0.03 0.05 0.00 18 1 0.00 0.00 0.00 0.00 -0.17 0.00 -0.01 0.00 0.00 19 1 0.57 0.06 -0.04 0.51 -0.13 0.05 -0.42 0.14 -0.09 20 1 0.57 -0.06 -0.04 -0.51 -0.13 -0.05 -0.42 -0.14 -0.09 21 1 0.02 0.00 -0.03 0.00 -0.20 0.00 -0.02 0.00 0.04 22 8 -0.01 0.02 0.02 -0.02 0.01 0.03 0.01 0.00 -0.01 23 8 -0.01 -0.02 0.02 0.02 0.01 -0.03 0.01 0.00 -0.01 46 47 48 A A A Frequencies -- 1410.5439 1458.0969 1523.1322 Red. masses -- 1.4969 1.2766 1.0745 Frc consts -- 1.7548 1.5991 1.4687 IR Inten -- 0.5755 9.2595 1.1218 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.06 0.04 0.01 0.00 -0.01 0.00 0.00 0.00 2 6 0.08 0.06 -0.04 -0.01 0.00 0.01 0.00 0.00 0.00 3 6 -0.02 -0.05 0.00 0.02 0.00 -0.01 0.00 0.00 0.01 4 6 0.00 0.04 0.03 0.00 0.00 0.00 0.00 -0.04 0.04 5 6 0.00 0.04 -0.03 0.00 0.00 0.00 0.00 -0.04 -0.04 6 6 0.02 -0.05 0.00 -0.02 0.00 0.01 0.00 0.00 -0.01 7 1 0.20 -0.42 -0.11 -0.01 0.02 0.00 0.01 -0.01 0.00 8 1 -0.20 -0.42 0.11 0.01 0.02 0.00 -0.01 -0.01 0.00 9 1 0.05 -0.05 -0.01 -0.05 0.00 0.00 0.00 -0.01 -0.01 10 1 -0.05 -0.05 0.01 0.05 0.00 0.00 0.00 -0.01 0.01 11 1 -0.01 -0.16 0.11 0.00 -0.01 0.01 -0.32 0.24 0.28 12 1 -0.01 -0.16 0.11 0.00 -0.01 0.00 0.29 0.27 0.32 13 1 0.01 -0.16 -0.11 0.00 -0.01 -0.01 0.32 0.24 -0.28 14 1 0.01 -0.16 -0.11 0.00 -0.01 0.00 -0.29 0.27 -0.32 15 6 0.00 0.00 0.00 0.00 -0.12 0.00 0.00 0.00 0.00 16 6 -0.05 0.04 -0.03 -0.05 -0.02 0.01 0.00 0.00 0.00 17 6 0.05 0.04 0.03 0.05 -0.02 -0.01 0.00 0.00 0.00 18 1 0.00 -0.01 0.00 0.00 0.71 0.00 0.00 -0.01 0.00 19 1 0.35 -0.20 0.07 0.18 0.08 -0.03 0.01 0.00 0.00 20 1 -0.35 -0.20 -0.07 -0.18 0.08 0.03 -0.01 0.00 0.00 21 1 0.00 -0.08 0.00 0.00 0.62 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.01 0.03 0.01 -0.02 0.00 0.00 0.00 23 8 0.00 0.00 -0.01 -0.03 0.01 0.02 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 1540.9175 1590.5937 1688.6064 Red. masses -- 1.0979 1.0941 5.7209 Frc consts -- 1.5359 1.6310 9.6110 IR Inten -- 6.4807 4.9322 1.0689 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.05 0.46 0.02 2 6 0.00 0.01 0.00 0.00 0.00 0.00 -0.05 -0.46 0.02 3 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.06 0.00 4 6 0.00 0.04 -0.05 0.00 -0.01 0.01 0.00 -0.01 -0.01 5 6 0.00 -0.04 -0.05 0.00 0.01 0.01 0.00 0.01 -0.01 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.06 0.00 7 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.37 -0.12 -0.19 8 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.37 0.12 -0.19 9 1 -0.01 0.00 -0.03 0.00 0.00 0.00 0.25 0.07 -0.13 10 1 -0.01 0.00 -0.03 0.00 0.00 0.00 0.25 -0.07 -0.13 11 1 -0.32 0.24 0.27 0.05 -0.03 -0.04 -0.04 0.00 0.05 12 1 0.29 0.26 0.31 -0.05 -0.05 -0.04 0.04 0.01 0.06 13 1 -0.32 -0.24 0.27 0.05 0.03 -0.04 -0.04 0.00 0.05 14 1 0.29 -0.26 0.31 -0.05 0.05 -0.04 0.04 -0.01 0.06 15 6 -0.01 0.00 0.01 -0.07 0.00 0.05 0.00 0.00 0.00 16 6 0.01 0.00 0.00 0.01 0.00 0.00 0.01 -0.01 0.00 17 6 0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.01 0.00 18 1 0.11 0.00 -0.02 0.70 0.00 -0.07 0.00 0.00 0.00 19 1 -0.03 0.00 0.00 -0.01 0.00 -0.01 -0.04 0.03 0.00 20 1 -0.03 0.00 0.00 -0.01 0.00 -0.01 -0.04 -0.03 0.00 21 1 0.02 0.00 -0.11 0.13 0.00 -0.67 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2982.3940 3066.3931 3068.2456 Red. masses -- 1.0700 1.0607 1.0959 Frc consts -- 5.6072 5.8763 6.0787 IR Inten -- 101.8233 16.5054 90.0644 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.03 -0.04 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.03 0.04 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.12 0.00 0.00 0.02 0.00 10 1 0.00 0.00 0.00 0.00 0.12 0.00 0.00 -0.02 0.00 11 1 0.00 0.00 0.00 -0.40 -0.17 -0.26 0.02 0.01 0.01 12 1 0.01 0.00 -0.01 0.40 -0.16 -0.19 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.40 -0.17 0.26 0.02 -0.01 0.01 14 1 0.01 0.00 -0.01 -0.40 -0.16 0.19 0.00 0.00 0.00 15 6 0.00 0.00 -0.07 0.00 0.00 0.00 -0.08 0.00 -0.04 16 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 17 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 18 1 0.14 0.00 0.97 0.00 0.00 0.00 0.01 0.00 0.17 19 1 0.00 0.01 0.01 0.00 -0.03 -0.07 0.00 -0.04 -0.10 20 1 0.00 -0.01 0.01 0.00 -0.03 0.07 0.00 0.04 -0.10 21 1 -0.18 0.00 -0.07 0.00 0.00 0.00 0.94 0.00 0.24 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3073.4897 3076.0749 3087.0911 Red. masses -- 1.0872 1.0625 1.0869 Frc consts -- 6.0512 5.9232 6.1028 IR Inten -- 1.7480 33.7027 75.0355 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 4 6 0.00 0.00 -0.01 0.00 0.03 -0.04 0.00 0.01 -0.01 5 6 0.00 0.00 0.01 0.00 -0.03 -0.04 0.00 -0.01 -0.01 6 6 0.00 0.01 0.00 0.00 0.02 0.00 0.00 -0.02 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 9 1 0.00 -0.12 0.00 0.00 0.21 0.00 0.00 -0.29 -0.01 10 1 0.00 -0.12 0.00 0.00 -0.21 0.00 0.00 0.29 -0.01 11 1 -0.06 -0.03 -0.04 0.38 0.16 0.24 0.09 0.04 0.06 12 1 0.06 -0.02 -0.03 -0.40 0.16 0.19 -0.07 0.03 0.04 13 1 0.06 -0.03 0.04 0.38 -0.16 0.24 0.09 -0.04 0.06 14 1 -0.06 -0.02 0.03 -0.40 -0.16 0.19 -0.07 -0.03 0.04 15 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 16 6 0.00 -0.02 -0.05 0.00 0.00 0.00 0.00 -0.02 -0.05 17 6 0.00 -0.02 0.05 0.00 0.00 0.00 0.00 0.02 -0.05 18 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 19 1 -0.01 0.26 0.64 0.00 -0.02 -0.04 -0.01 0.24 0.57 20 1 0.01 0.26 -0.64 0.00 0.02 -0.04 -0.01 -0.24 0.57 21 1 0.00 0.00 0.00 -0.05 0.00 -0.01 0.14 0.00 0.03 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3095.8761 3099.6181 3100.3881 Red. masses -- 1.0860 1.1067 1.0877 Frc consts -- 6.1325 6.2645 6.1600 IR Inten -- 81.2321 0.1989 5.4726 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 4 6 0.00 0.00 0.01 0.07 0.00 0.00 0.00 -0.01 0.01 5 6 0.00 0.00 -0.01 -0.07 0.00 0.00 0.00 0.01 0.01 6 6 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.05 0.00 7 1 -0.04 -0.03 0.02 0.00 0.00 0.00 0.03 0.03 -0.02 8 1 0.04 -0.03 -0.02 0.00 0.00 0.00 0.03 -0.03 -0.02 9 1 -0.02 0.68 0.01 0.00 0.03 0.00 -0.02 0.61 0.01 10 1 0.02 0.68 -0.01 0.00 0.03 0.00 -0.02 -0.61 0.01 11 1 0.05 0.02 0.03 0.37 0.17 0.26 -0.09 -0.04 -0.06 12 1 -0.08 0.03 0.04 0.43 -0.18 -0.22 0.11 -0.04 -0.05 13 1 -0.05 0.02 -0.03 -0.37 0.17 -0.26 -0.09 0.04 -0.06 14 1 0.08 0.03 -0.04 -0.43 -0.18 0.22 0.11 0.04 -0.05 15 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 16 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.02 17 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.01 -0.02 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.05 0.13 0.00 0.00 0.01 0.00 0.12 0.29 20 1 0.00 0.05 -0.13 0.00 0.00 -0.01 0.00 -0.12 0.29 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3119.0318 3183.2198 3205.5103 Red. masses -- 1.1058 1.0856 1.1017 Frc consts -- 6.3383 6.4815 6.6695 IR Inten -- 41.4642 8.3749 31.6062 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.04 -0.03 0.02 -0.05 -0.04 0.02 2 6 0.00 0.00 0.00 0.04 -0.03 -0.02 -0.05 0.04 0.02 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.52 0.39 -0.26 0.52 0.40 -0.26 8 1 0.00 0.00 0.00 -0.52 0.39 0.26 0.52 -0.40 -0.26 9 1 0.00 0.00 0.00 0.00 0.05 0.00 0.00 -0.04 0.00 10 1 0.00 0.00 0.00 0.00 0.05 0.00 0.00 0.04 0.00 11 1 0.38 0.17 0.26 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.42 -0.18 -0.21 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.38 -0.17 0.26 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.42 0.18 -0.21 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 -0.01 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 20 1 0.00 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 21 1 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 897.207391528.166771667.70210 X 0.99994 0.00000 -0.01113 Y 0.00000 1.00000 0.00000 Z 0.01113 0.00000 0.99994 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09654 0.05668 0.05194 Rotational constants (GHZ): 2.01151 1.18098 1.08217 Zero-point vibrational energy 525833.9 (Joules/Mol) 125.67732 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 157.25 229.62 340.47 360.26 503.51 (Kelvin) 527.83 571.60 703.73 840.88 893.64 919.17 1031.64 1070.45 1141.61 1147.24 1198.16 1201.73 1252.19 1370.32 1384.87 1387.16 1420.92 1438.04 1474.99 1481.66 1513.81 1534.70 1571.99 1607.83 1637.57 1661.91 1682.43 1713.88 1738.60 1754.23 1825.35 1854.83 1875.37 1907.99 1925.39 1939.73 1975.28 1984.98 2006.33 2010.39 2029.46 2097.87 2191.44 2217.03 2288.51 2429.52 4290.99 4411.85 4414.52 4422.06 4425.78 4441.63 4454.27 4459.65 4460.76 4487.59 4579.94 4612.01 Zero-point correction= 0.200280 (Hartree/Particle) Thermal correction to Energy= 0.208324 Thermal correction to Enthalpy= 0.209269 Thermal correction to Gibbs Free Energy= 0.167558 Sum of electronic and zero-point Energies= -500.384600 Sum of electronic and thermal Energies= -500.376556 Sum of electronic and thermal Enthalpies= -500.375611 Sum of electronic and thermal Free Energies= -500.417322 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 130.726 33.758 87.787 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.215 Vibrational 128.948 27.796 17.604 Vibration 1 0.606 1.942 3.281 Vibration 2 0.621 1.892 2.555 Vibration 3 0.656 1.785 1.828 Vibration 4 0.663 1.762 1.728 Vibration 5 0.727 1.575 1.166 Vibration 6 0.740 1.540 1.093 Vibration 7 0.764 1.476 0.973 Vibration 8 0.845 1.274 0.686 Vibration 9 0.941 1.065 0.477 Q Log10(Q) Ln(Q) Total Bot 0.848694D-77 -77.071249 -177.463109 Total V=0 0.112397D+16 15.050754 34.655641 Vib (Bot) 0.212684D-90 -90.672266 -208.780607 Vib (Bot) 1 0.187421D+01 0.272819 0.628189 Vib (Bot) 2 0.126690D+01 0.102742 0.236573 Vib (Bot) 3 0.829875D+00 -0.080987 -0.186480 Vib (Bot) 4 0.779308D+00 -0.108291 -0.249349 Vib (Bot) 5 0.527225D+00 -0.278004 -0.640129 Vib (Bot) 6 0.497324D+00 -0.303361 -0.698514 Vib (Bot) 7 0.449534D+00 -0.347237 -0.799544 Vib (Bot) 8 0.339254D+00 -0.469475 -1.081005 Vib (Bot) 9 0.259569D+00 -0.585746 -1.348731 Vib (V=0) 0.281667D+02 1.449737 3.338142 Vib (V=0) 1 0.243976D+01 0.387347 0.891900 Vib (V=0) 2 0.186200D+01 0.269979 0.621649 Vib (V=0) 3 0.146886D+01 0.166981 0.384488 Vib (V=0) 4 0.142592D+01 0.154094 0.354815 Vib (V=0) 5 0.122661D+01 0.088707 0.204256 Vib (V=0) 6 0.120522D+01 0.081065 0.186660 Vib (V=0) 7 0.117237D+01 0.069065 0.159027 Vib (V=0) 8 0.110423D+01 0.043059 0.099148 Vib (V=0) 9 0.106336D+01 0.026681 0.061435 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.541299D+06 5.733437 13.201728 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000069541 0.000045892 0.000038161 2 6 -0.000069540 -0.000045891 0.000038161 3 6 0.000071640 0.000033081 -0.000026085 4 6 0.000002710 0.000058823 0.000021433 5 6 0.000002707 -0.000058827 0.000021446 6 6 0.000071631 -0.000033074 -0.000026096 7 1 -0.000000743 0.000008806 -0.000004474 8 1 -0.000000744 -0.000008806 -0.000004475 9 1 -0.000000241 0.000013091 0.000003703 10 1 -0.000000239 -0.000013091 0.000003705 11 1 -0.000010242 0.000010730 0.000020305 12 1 0.000042965 0.000008648 -0.000009777 13 1 -0.000010244 -0.000010730 0.000020306 14 1 0.000042965 -0.000008649 -0.000009774 15 6 -0.000226471 0.000000005 0.000207706 16 6 -0.000053124 -0.000088646 -0.000019593 17 6 -0.000053102 0.000088641 -0.000019605 18 1 0.000059741 0.000000002 -0.000115822 19 1 -0.000019402 0.000013621 0.000027599 20 1 -0.000019407 -0.000013626 0.000027596 21 1 0.000093790 -0.000000005 -0.000026322 22 8 0.000072447 -0.000089304 -0.000084060 23 8 0.000072446 0.000089309 -0.000084037 ------------------------------------------------------------------- Cartesian Forces: Max 0.000226471 RMS 0.000057808 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000109458 RMS 0.000024747 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00335 0.00347 0.00384 0.01035 0.01352 Eigenvalues --- 0.01988 0.02283 0.02450 0.02762 0.03440 Eigenvalues --- 0.03850 0.04036 0.04108 0.04338 0.04516 Eigenvalues --- 0.04587 0.04915 0.05683 0.06117 0.06571 Eigenvalues --- 0.06856 0.06870 0.07966 0.08248 0.08581 Eigenvalues --- 0.08624 0.08875 0.09559 0.09872 0.10192 Eigenvalues --- 0.10742 0.11118 0.11253 0.11538 0.12616 Eigenvalues --- 0.17421 0.18023 0.19608 0.19862 0.22191 Eigenvalues --- 0.23013 0.23851 0.24771 0.25539 0.26825 Eigenvalues --- 0.27085 0.29636 0.30007 0.31823 0.32071 Eigenvalues --- 0.33358 0.33479 0.33692 0.33889 0.33935 Eigenvalues --- 0.34032 0.34179 0.34439 0.35085 0.35946 Eigenvalues --- 0.36041 0.39404 0.53351 Angle between quadratic step and forces= 72.05 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00053573 RMS(Int)= 0.00000043 Iteration 2 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53133 0.00001 0.00000 0.00006 0.00006 2.53139 R2 2.86231 -0.00009 0.00000 -0.00032 -0.00032 2.86200 R3 2.05391 0.00001 0.00000 0.00002 0.00002 2.05393 R4 2.86231 -0.00009 0.00000 -0.00032 -0.00032 2.86200 R5 2.05391 0.00001 0.00000 0.00002 0.00002 2.05393 R6 2.93676 0.00003 0.00000 0.00011 0.00011 2.93687 R7 2.06750 -0.00001 0.00000 -0.00003 -0.00003 2.06746 R8 2.93125 0.00005 0.00000 0.00021 0.00021 2.93146 R9 2.93778 -0.00003 0.00000 -0.00026 -0.00026 2.93752 R10 2.06835 0.00001 0.00000 0.00003 0.00003 2.06838 R11 2.06900 -0.00004 0.00000 -0.00008 -0.00008 2.06892 R12 2.93676 0.00003 0.00000 0.00011 0.00011 2.93687 R13 2.06835 0.00001 0.00000 0.00003 0.00003 2.06838 R14 2.06900 -0.00004 0.00000 -0.00008 -0.00008 2.06892 R15 2.06750 -0.00001 0.00000 -0.00003 -0.00003 2.06746 R16 2.93125 0.00005 0.00000 0.00021 0.00021 2.93146 R17 2.08389 -0.00011 0.00000 -0.00044 -0.00044 2.08345 R18 2.07300 -0.00009 0.00000 -0.00037 -0.00037 2.07262 R19 2.66896 0.00009 0.00000 0.00040 0.00040 2.66936 R20 2.66896 0.00009 0.00000 0.00040 0.00040 2.66936 R21 2.93782 0.00007 0.00000 0.00040 0.00040 2.93822 R22 2.06806 -0.00003 0.00000 -0.00011 -0.00011 2.06795 R23 2.69872 -0.00005 0.00000 -0.00019 -0.00019 2.69854 R24 2.06806 -0.00003 0.00000 -0.00011 -0.00011 2.06795 R25 2.69872 -0.00005 0.00000 -0.00019 -0.00019 2.69854 A1 1.99683 0.00001 0.00000 0.00000 0.00000 1.99683 A2 2.16223 0.00000 0.00000 0.00002 0.00002 2.16225 A3 2.12402 -0.00001 0.00000 -0.00001 -0.00001 2.12401 A4 1.99683 0.00001 0.00000 0.00000 0.00000 1.99683 A5 2.16223 0.00000 0.00000 0.00002 0.00002 2.16225 A6 2.12402 -0.00001 0.00000 -0.00001 -0.00001 2.12401 A7 1.88609 -0.00002 0.00000 -0.00002 -0.00002 1.88607 A8 1.96767 0.00000 0.00000 0.00003 0.00003 1.96770 A9 1.85622 0.00000 0.00000 -0.00011 -0.00011 1.85611 A10 1.93285 0.00000 0.00000 -0.00012 -0.00012 1.93273 A11 1.89965 0.00004 0.00000 0.00029 0.00029 1.89995 A12 1.91867 -0.00002 0.00000 -0.00005 -0.00005 1.91862 A13 1.91090 0.00000 0.00000 0.00000 0.00000 1.91089 A14 1.90204 0.00001 0.00000 0.00004 0.00004 1.90208 A15 1.90258 -0.00001 0.00000 -0.00007 -0.00007 1.90250 A16 1.93619 0.00000 0.00000 0.00011 0.00011 1.93630 A17 1.94434 0.00002 0.00000 0.00022 0.00022 1.94456 A18 1.86676 -0.00001 0.00000 -0.00030 -0.00030 1.86646 A19 1.91090 0.00000 0.00000 0.00000 0.00000 1.91089 A20 1.93619 0.00000 0.00000 0.00011 0.00011 1.93630 A21 1.94434 0.00002 0.00000 0.00022 0.00022 1.94456 A22 1.90204 0.00001 0.00000 0.00004 0.00004 1.90208 A23 1.90258 -0.00001 0.00000 -0.00007 -0.00007 1.90250 A24 1.86676 -0.00001 0.00000 -0.00030 -0.00030 1.86646 A25 1.88609 -0.00002 0.00000 -0.00002 -0.00002 1.88607 A26 1.96767 0.00000 0.00000 0.00003 0.00003 1.96770 A27 1.85622 0.00000 0.00000 -0.00011 -0.00011 1.85611 A28 1.93285 0.00000 0.00000 -0.00012 -0.00012 1.93273 A29 1.89965 0.00004 0.00000 0.00029 0.00029 1.89995 A30 1.91867 -0.00002 0.00000 -0.00005 -0.00005 1.91862 A31 1.90872 0.00006 0.00000 0.00086 0.00086 1.90958 A32 1.92852 -0.00002 0.00000 -0.00014 -0.00014 1.92838 A33 1.92852 -0.00002 0.00000 -0.00014 -0.00014 1.92838 A34 1.90358 -0.00001 0.00000 -0.00016 -0.00016 1.90341 A35 1.90358 -0.00001 0.00000 -0.00016 -0.00016 1.90341 A36 1.89054 0.00000 0.00000 -0.00026 -0.00026 1.89027 A37 1.91156 -0.00002 0.00000 -0.00014 -0.00014 1.91142 A38 1.91033 0.00001 0.00000 -0.00003 -0.00003 1.91030 A39 1.98785 0.00001 0.00000 0.00041 0.00041 1.98825 A40 1.95306 0.00000 0.00000 -0.00004 -0.00004 1.95302 A41 1.83114 0.00002 0.00000 -0.00001 -0.00001 1.83113 A42 1.86951 -0.00002 0.00000 -0.00019 -0.00019 1.86932 A43 1.91156 -0.00002 0.00000 -0.00014 -0.00014 1.91142 A44 1.91033 0.00001 0.00000 -0.00003 -0.00003 1.91030 A45 1.98785 0.00001 0.00000 0.00041 0.00041 1.98825 A46 1.95306 0.00000 0.00000 -0.00004 -0.00004 1.95302 A47 1.83114 0.00002 0.00000 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-0.00001 0.00000 -0.00023 -0.00023 1.12847 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 -2.09987 -0.00001 0.00000 -0.00011 -0.00011 -2.09998 D37 2.10575 0.00000 0.00000 0.00005 0.00005 2.10580 D38 2.09987 0.00001 0.00000 0.00011 0.00011 2.09998 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.07757 0.00001 0.00000 0.00016 0.00016 -2.07740 D41 -2.10575 0.00000 0.00000 -0.00005 -0.00005 -2.10580 D42 2.07757 -0.00001 0.00000 -0.00016 -0.00016 2.07740 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 -0.95634 0.00000 0.00000 -0.00002 -0.00002 -0.95636 D45 -3.11948 0.00001 0.00000 0.00004 0.00004 -3.11944 D46 1.05258 0.00001 0.00000 -0.00001 -0.00001 1.05257 D47 1.16425 0.00000 0.00000 0.00013 0.00013 1.16438 D48 -0.99890 0.00001 0.00000 0.00019 0.00019 -0.99870 D49 -3.11002 0.00001 0.00000 0.00015 0.00015 -3.10988 D50 -3.08730 -0.00001 0.00000 -0.00024 -0.00024 -3.08754 D51 1.03275 0.00000 0.00000 -0.00018 -0.00018 1.03256 D52 -1.07838 -0.00001 0.00000 -0.00023 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SAVE FROM DEATH BEAR WITH IT THOUGH IT MAKETH UNSAVORY BREATH, AND SCORN NOT GARLIC LIKE SOME THAT THINK IT ONLY MAKETH MEN WINK AND DRINK AND STINK. -- SIR JOHN HARRINGTON, "THE ENGLISHMAN'S DOCTOR", 1609 Job cpu time: 0 days 0 hours 10 minutes 33.0 seconds. File lengths (MBytes): RWF= 101 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 20 15:55:03 2018.