Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 12424. 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 09-Feb-2018 ****************************************** %nprocshared=7 Will use up to 7 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\ex2\hopefully correct\endo b3.c hk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen,) freq b3lyp/6-31g(d) geom=connectivity integ ral=grid=ultrafine, pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=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=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=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; 1/5=1,11=1,14=-1,18=20,26=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 -0.60024 0.70401 1.45249 C -0.60034 -0.70396 1.45255 C -0.99064 -1.3567 0.29105 C -0.99053 1.35669 0.29094 H -0.13838 1.24944 2.27018 H -0.13859 -1.24936 2.27033 H -0.83635 -2.4301 0.18904 H -0.83616 2.43008 0.18883 C 2.40393 0.00004 0.32818 C 0.62252 -0.69973 -0.95584 C 0.62248 0.69962 -0.95588 H 3.44952 0.00007 -0.0042 H 0.29525 -1.41447 -1.68653 H 0.29518 1.41425 -1.68665 H 2.23747 0.00007 1.41334 O 1.74919 1.16425 -0.24396 O 1.74926 -1.16425 -0.24386 C -2.0811 0.77129 -0.57414 H -3.05461 1.13681 -0.18216 H -2.01876 1.15711 -1.60845 C -2.08099 -0.77127 -0.5743 H -2.01818 -1.15686 -1.60868 H -3.0546 -1.13701 -0.1828 Add virtual bond connecting atoms C10 and C3 Dist= 4.05D+00. Add virtual bond connecting atoms C11 and C4 Dist= 4.05D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.408 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3884 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.086 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3883 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.086 calculate D2E/DX2 analytically ! ! R6 R(3,7) 1.0892 calculate D2E/DX2 analytically ! ! R7 R(3,10) 2.1421 calculate D2E/DX2 analytically ! ! R8 R(3,21) 1.5101 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.0892 calculate D2E/DX2 analytically ! ! R10 R(4,11) 2.142 calculate D2E/DX2 analytically ! ! R11 R(4,18) 1.5101 calculate D2E/DX2 analytically ! ! R12 R(9,12) 1.0972 calculate D2E/DX2 analytically ! ! R13 R(9,15) 1.0979 calculate D2E/DX2 analytically ! ! R14 R(9,16) 1.4531 calculate D2E/DX2 analytically ! ! R15 R(9,17) 1.4531 calculate D2E/DX2 analytically ! ! R16 R(10,11) 1.3993 calculate D2E/DX2 analytically ! ! R17 R(10,13) 1.0732 calculate D2E/DX2 analytically ! ! R18 R(10,17) 1.4115 calculate D2E/DX2 analytically ! ! R19 R(11,14) 1.0732 calculate D2E/DX2 analytically ! ! R20 R(11,16) 1.4115 calculate D2E/DX2 analytically ! ! R21 R(18,19) 1.1113 calculate D2E/DX2 analytically ! ! R22 R(18,20) 1.1057 calculate D2E/DX2 analytically ! ! R23 R(18,21) 1.5426 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.1057 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.1113 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.0428 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.1474 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 120.8889 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 118.0433 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 120.1465 calculate D2E/DX2 analytically ! ! A6 A(3,2,6) 120.8895 calculate D2E/DX2 analytically ! ! A7 A(2,3,7) 120.1227 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 97.532 calculate D2E/DX2 analytically ! ! A9 A(2,3,21) 120.0083 calculate D2E/DX2 analytically ! ! A10 A(7,3,10) 98.1087 calculate D2E/DX2 analytically ! ! A11 A(7,3,21) 115.5094 calculate D2E/DX2 analytically ! ! A12 A(10,3,21) 95.238 calculate D2E/DX2 analytically ! ! A13 A(1,4,8) 120.1239 calculate D2E/DX2 analytically ! ! A14 A(1,4,11) 97.5329 calculate D2E/DX2 analytically ! ! A15 A(1,4,18) 120.0033 calculate D2E/DX2 analytically ! ! A16 A(8,4,11) 98.1062 calculate D2E/DX2 analytically ! ! A17 A(8,4,18) 115.5097 calculate D2E/DX2 analytically ! ! A18 A(11,4,18) 95.248 calculate D2E/DX2 analytically ! ! A19 A(12,9,15) 116.3556 calculate D2E/DX2 analytically ! ! A20 A(12,9,16) 108.066 calculate D2E/DX2 analytically ! ! A21 A(12,9,17) 108.0665 calculate D2E/DX2 analytically ! ! A22 A(15,9,16) 108.7145 calculate D2E/DX2 analytically ! ! A23 A(15,9,17) 108.7138 calculate D2E/DX2 analytically ! ! A24 A(16,9,17) 106.4969 calculate D2E/DX2 analytically ! ! A25 A(3,10,11) 107.8595 calculate D2E/DX2 analytically ! ! A26 A(3,10,13) 87.8457 calculate D2E/DX2 analytically ! ! A27 A(3,10,17) 101.9236 calculate D2E/DX2 analytically ! ! A28 A(11,10,13) 131.7538 calculate D2E/DX2 analytically ! ! A29 A(11,10,17) 109.2167 calculate D2E/DX2 analytically ! ! A30 A(13,10,17) 111.5724 calculate D2E/DX2 analytically ! ! A31 A(4,11,10) 107.8645 calculate D2E/DX2 analytically ! ! A32 A(4,11,14) 87.8472 calculate D2E/DX2 analytically ! ! A33 A(4,11,16) 101.9201 calculate D2E/DX2 analytically ! ! A34 A(10,11,14) 131.7507 calculate D2E/DX2 analytically ! ! A35 A(10,11,16) 109.2171 calculate D2E/DX2 analytically ! ! A36 A(14,11,16) 111.573 calculate D2E/DX2 analytically ! ! A37 A(9,16,11) 107.1303 calculate D2E/DX2 analytically ! ! A38 A(9,17,10) 107.1297 calculate D2E/DX2 analytically ! ! A39 A(4,18,19) 107.6426 calculate D2E/DX2 analytically ! ! A40 A(4,18,20) 111.0938 calculate D2E/DX2 analytically ! ! A41 A(4,18,21) 112.8092 calculate D2E/DX2 analytically ! ! A42 A(19,18,20) 105.3416 calculate D2E/DX2 analytically ! ! A43 A(19,18,21) 109.2088 calculate D2E/DX2 analytically ! ! A44 A(20,18,21) 110.4163 calculate D2E/DX2 analytically ! ! A45 A(3,21,18) 112.8094 calculate D2E/DX2 analytically ! ! A46 A(3,21,22) 111.092 calculate D2E/DX2 analytically ! ! A47 A(3,21,23) 107.6454 calculate D2E/DX2 analytically ! ! A48 A(18,21,22) 110.4162 calculate D2E/DX2 analytically ! ! A49 A(18,21,23) 109.2089 calculate D2E/DX2 analytically ! ! A50 A(22,21,23) 105.3405 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,3) 0.0032 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,6) 169.1217 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,3) -169.1145 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,6) 0.0039 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,8) -169.0617 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,11) -65.1058 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,18) 35.4327 calculate D2E/DX2 analytically ! ! D8 D(5,1,4,8) -0.0284 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,11) 103.9276 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,18) -155.5339 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,7) 169.0582 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,10) 65.1003 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,21) -35.4271 calculate D2E/DX2 analytically ! ! D14 D(6,2,3,7) 0.0243 calculate D2E/DX2 analytically ! ! D15 D(6,2,3,10) -103.9336 calculate D2E/DX2 analytically ! ! D16 D(6,2,3,21) 155.539 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,11) -57.2599 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,13) 169.2664 calculate D2E/DX2 analytically ! ! D19 D(2,3,10,17) 57.6675 calculate D2E/DX2 analytically ! ! D20 D(7,3,10,11) -179.2769 calculate D2E/DX2 analytically ! ! D21 D(7,3,10,13) 47.2494 calculate D2E/DX2 analytically ! ! D22 D(7,3,10,17) -64.3495 calculate D2E/DX2 analytically ! ! D23 D(21,3,10,11) 63.9862 calculate D2E/DX2 analytically ! ! D24 D(21,3,10,13) -69.4875 calculate D2E/DX2 analytically ! ! D25 D(21,3,10,17) 178.9136 calculate D2E/DX2 analytically ! ! D26 D(2,3,21,18) 33.6987 calculate D2E/DX2 analytically ! ! D27 D(2,3,21,22) 158.2968 calculate D2E/DX2 analytically ! ! D28 D(2,3,21,23) -86.8534 calculate D2E/DX2 analytically ! ! D29 D(7,3,21,18) -169.7052 calculate D2E/DX2 analytically ! ! D30 D(7,3,21,22) -45.1071 calculate D2E/DX2 analytically ! ! D31 D(7,3,21,23) 69.7427 calculate D2E/DX2 analytically ! ! D32 D(10,3,21,18) -68.128 calculate D2E/DX2 analytically ! ! D33 D(10,3,21,22) 56.4701 calculate D2E/DX2 analytically ! ! D34 D(10,3,21,23) 171.3199 calculate D2E/DX2 analytically ! ! D35 D(1,4,11,10) 57.2563 calculate D2E/DX2 analytically ! ! D36 D(1,4,11,14) -169.2716 calculate D2E/DX2 analytically ! ! D37 D(1,4,11,16) -57.672 calculate D2E/DX2 analytically ! ! D38 D(8,4,11,10) 179.2742 calculate D2E/DX2 analytically ! ! D39 D(8,4,11,14) -47.2537 calculate D2E/DX2 analytically ! ! D40 D(8,4,11,16) 64.346 calculate D2E/DX2 analytically ! ! D41 D(18,4,11,10) -63.987 calculate D2E/DX2 analytically ! ! D42 D(18,4,11,14) 69.4851 calculate D2E/DX2 analytically ! ! D43 D(18,4,11,16) -178.9152 calculate D2E/DX2 analytically ! ! D44 D(1,4,18,19) 86.8204 calculate D2E/DX2 analytically ! ! D45 D(1,4,18,20) -158.3291 calculate D2E/DX2 analytically ! ! D46 D(1,4,18,21) -33.7297 calculate D2E/DX2 analytically ! ! D47 D(8,4,18,19) -69.7673 calculate D2E/DX2 analytically ! ! D48 D(8,4,18,20) 45.0832 calculate D2E/DX2 analytically ! ! D49 D(8,4,18,21) 169.6826 calculate D2E/DX2 analytically ! ! D50 D(11,4,18,19) -171.3469 calculate D2E/DX2 analytically ! ! D51 D(11,4,18,20) -56.4963 calculate D2E/DX2 analytically ! ! D52 D(11,4,18,21) 68.1031 calculate D2E/DX2 analytically ! ! D53 D(12,9,16,11) 124.6545 calculate D2E/DX2 analytically ! ! D54 D(15,9,16,11) -108.2223 calculate D2E/DX2 analytically ! ! D55 D(17,9,16,11) 8.7539 calculate D2E/DX2 analytically ! ! D56 D(12,9,17,10) -124.6534 calculate D2E/DX2 analytically ! ! D57 D(15,9,17,10) 108.2235 calculate D2E/DX2 analytically ! ! D58 D(16,9,17,10) -8.7532 calculate D2E/DX2 analytically ! ! D59 D(3,10,11,4) 0.0025 calculate D2E/DX2 analytically ! ! D60 D(3,10,11,14) -103.5759 calculate D2E/DX2 analytically ! ! D61 D(3,10,11,16) 110.0112 calculate D2E/DX2 analytically ! ! D62 D(13,10,11,4) 103.5755 calculate D2E/DX2 analytically ! ! D63 D(13,10,11,14) -0.0029 calculate D2E/DX2 analytically ! ! D64 D(13,10,11,16) -146.4157 calculate D2E/DX2 analytically ! ! D65 D(17,10,11,4) -110.0076 calculate D2E/DX2 analytically ! ! D66 D(17,10,11,14) 146.414 calculate D2E/DX2 analytically ! ! D67 D(17,10,11,16) 0.0011 calculate D2E/DX2 analytically ! ! D68 D(3,10,17,9) -108.3925 calculate D2E/DX2 analytically ! ! D69 D(11,10,17,9) 5.5329 calculate D2E/DX2 analytically ! ! D70 D(13,10,17,9) 159.1904 calculate D2E/DX2 analytically ! ! D71 D(4,11,16,9) 108.3948 calculate D2E/DX2 analytically ! ! D72 D(10,11,16,9) -5.5347 calculate D2E/DX2 analytically ! ! D73 D(14,11,16,9) -159.1876 calculate D2E/DX2 analytically ! ! D74 D(4,18,21,3) 0.0204 calculate D2E/DX2 analytically ! ! D75 D(4,18,21,22) -124.9464 calculate D2E/DX2 analytically ! ! D76 D(4,18,21,23) 119.674 calculate D2E/DX2 analytically ! ! D77 D(19,18,21,3) -119.6294 calculate D2E/DX2 analytically ! ! D78 D(19,18,21,22) 115.4038 calculate D2E/DX2 analytically ! ! D79 D(19,18,21,23) 0.0241 calculate D2E/DX2 analytically ! ! D80 D(20,18,21,3) 124.9895 calculate D2E/DX2 analytically ! ! D81 D(20,18,21,22) 0.0227 calculate D2E/DX2 analytically ! ! D82 D(20,18,21,23) -115.3569 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.600241 0.704006 1.452492 2 6 0 -0.600335 -0.703957 1.452552 3 6 0 -0.990636 -1.356695 0.291045 4 6 0 -0.990525 1.356692 0.290937 5 1 0 -0.138376 1.249435 2.270179 6 1 0 -0.138594 -1.249364 2.270326 7 1 0 -0.836345 -2.430095 0.189041 8 1 0 -0.836161 2.430077 0.188825 9 6 0 2.403926 0.000042 0.328179 10 6 0 0.622519 -0.699730 -0.955843 11 6 0 0.622477 0.699619 -0.955880 12 1 0 3.449519 0.000068 -0.004204 13 1 0 0.295246 -1.414466 -1.686525 14 1 0 0.295184 1.414247 -1.686647 15 1 0 2.237471 0.000073 1.413344 16 8 0 1.749188 1.164248 -0.243957 17 8 0 1.749264 -1.164251 -0.243861 18 6 0 -2.081099 0.771291 -0.574137 19 1 0 -3.054605 1.136808 -0.182156 20 1 0 -2.018763 1.157110 -1.608453 21 6 0 -2.080987 -0.771267 -0.574297 22 1 0 -2.018185 -1.156863 -1.608675 23 1 0 -3.054602 -1.137006 -0.182803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407963 0.000000 3 C 2.397469 1.388344 0.000000 4 C 1.388355 2.397472 2.713387 0.000000 5 H 1.086013 2.167409 3.381602 2.157559 0.000000 6 H 2.167400 1.086015 2.157556 3.381611 2.498799 7 H 3.387424 2.152142 1.089219 3.791294 4.284535 8 H 2.152170 3.387446 3.791300 1.089225 2.492560 9 C 3.284001 3.284115 3.655840 3.655706 3.434479 10 C 3.043960 2.701066 2.142102 2.895728 3.845182 11 C 2.700984 3.043984 2.895753 2.141979 3.359859 12 H 4.360969 4.361090 4.652199 4.652046 4.427948 13 H 3.891433 3.340762 2.359579 3.639077 4.789562 14 H 3.340722 3.891441 3.639055 2.359491 3.983919 15 H 2.923981 2.924096 3.677098 3.676978 2.817751 16 O 2.934208 3.447984 3.761385 2.798066 3.145002 17 O 3.447923 2.934332 2.798251 3.761330 3.963516 18 C 2.510915 2.911441 2.542828 1.510099 3.477489 19 H 2.980486 3.476223 3.271306 2.128989 3.811958 20 H 3.403952 3.852955 3.314265 2.169052 4.311399 21 C 2.911514 2.510971 1.510102 2.542823 3.993497 22 H 3.852810 3.403900 2.169038 3.313996 4.936543 23 H 3.476694 2.980829 2.129026 3.271601 4.496287 6 7 8 9 10 6 H 0.000000 7 H 2.492535 0.000000 8 H 4.284569 4.860172 0.000000 9 C 3.434728 4.052688 4.052487 0.000000 10 C 3.359994 2.536377 3.637816 2.304735 0.000000 11 C 3.845279 3.637872 2.536229 2.304729 1.399349 12 H 4.428219 4.930686 4.930442 1.097152 3.063864 13 H 3.983986 2.414487 4.424650 3.241357 1.073243 14 H 4.789637 4.424650 2.414383 3.241341 2.260558 15 H 2.818013 4.105238 4.105068 1.097857 2.951413 16 O 3.963693 4.448794 2.910954 1.453065 2.291414 17 O 3.145217 2.911209 4.448689 1.453062 1.411472 18 C 3.993412 3.518626 2.209876 4.639445 3.101476 19 H 4.495732 4.216783 2.594545 5.598950 4.182428 20 H 4.936707 4.182958 2.499840 4.964829 3.293953 21 C 3.477549 2.209871 3.518601 4.639378 2.731234 22 H 4.311388 2.499930 4.182622 4.964363 2.758347 23 H 3.812292 2.594419 4.217069 5.599063 3.782859 11 12 13 14 15 11 C 0.000000 12 H 3.063858 0.000000 13 H 2.260592 3.844548 0.000000 14 H 1.073235 3.844522 2.828713 0.000000 15 H 2.951405 1.865074 3.922033 3.922029 0.000000 16 O 1.411450 2.074590 3.293132 2.063488 2.083356 17 O 2.291426 2.074594 2.063506 3.293119 2.083345 18 C 2.731334 5.613140 3.414961 2.701443 4.816109 19 H 3.782951 6.605110 4.471423 3.682601 5.643036 20 H 2.758858 5.815021 3.460309 2.329503 5.346543 21 C 3.101262 5.613062 2.701340 3.414672 4.816094 22 H 3.293291 5.814517 2.329030 3.459532 5.346186 23 H 4.182314 6.605182 3.682342 4.471186 5.643285 16 17 18 19 20 16 O 0.000000 17 O 2.328499 0.000000 18 C 3.864522 4.304310 0.000000 19 H 4.804269 5.326898 1.111290 0.000000 20 H 4.007413 4.631291 1.105691 1.762868 0.000000 21 C 4.304136 3.864511 1.542558 2.177718 2.189061 22 H 4.630671 4.007049 2.189065 2.893104 2.313973 23 H 5.326904 4.804331 2.177716 2.273814 2.892820 21 22 23 21 C 0.000000 22 H 1.105697 0.000000 23 H 1.111287 1.762857 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.600241 -0.704006 1.452492 2 6 0 0.600335 0.703957 1.452552 3 6 0 0.990636 1.356695 0.291045 4 6 0 0.990525 -1.356692 0.290937 5 1 0 0.138376 -1.249435 2.270179 6 1 0 0.138594 1.249364 2.270326 7 1 0 0.836345 2.430095 0.189041 8 1 0 0.836161 -2.430077 0.188825 9 6 0 -2.403926 -0.000042 0.328179 10 6 0 -0.622519 0.699730 -0.955843 11 6 0 -0.622477 -0.699619 -0.955880 12 1 0 -3.449519 -0.000068 -0.004204 13 1 0 -0.295246 1.414466 -1.686525 14 1 0 -0.295184 -1.414247 -1.686647 15 1 0 -2.237471 -0.000073 1.413344 16 8 0 -1.749188 -1.164248 -0.243957 17 8 0 -1.749264 1.164251 -0.243861 18 6 0 2.081099 -0.771291 -0.574137 19 1 0 3.054605 -1.136808 -0.182156 20 1 0 2.018763 -1.157110 -1.608453 21 6 0 2.080987 0.771267 -0.574297 22 1 0 2.018185 1.156863 -1.608675 23 1 0 3.054602 1.137006 -0.182803 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533386 1.0814398 0.9942967 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 1.134291157124 -1.330378332462 2.744812182389 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 1.134291157124 -1.330378332462 2.744812182389 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 1.134291157124 -1.330378332462 2.744812182389 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 1.134291157124 -1.330378332462 2.744812182389 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 1.134468638506 1.330286142784 2.744925565957 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 1.134468638506 1.330286142784 2.744925565957 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 1.134468638506 1.330286142784 2.744925565957 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 1.134468638506 1.330286142784 2.744925565957 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 1.872030567024 2.563782241690 0.549995434527 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 1.872030567024 2.563782241690 0.549995434527 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 1.872030567024 2.563782241690 0.549995434527 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 1.872030567024 2.563782241690 0.549995434527 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 1.871821102039 -2.563776080854 0.549791344105 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 1.871821102039 -2.563776080854 0.549791344105 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 1.871821102039 -2.563776080854 0.549791344105 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 1.871821102039 -2.563776080854 0.549791344105 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 0.261492855981 -2.361089817545 4.290016674810 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 0.261492855981 -2.361089817545 4.290016674810 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 0.261904544961 2.360955953608 4.290294464551 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 0.261904544961 2.360955953608 4.290294464551 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 21 S 3 bf 65 - 65 1.580462715706 4.592214255977 0.357235810069 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 22 S 1 bf 66 - 66 1.580462715706 4.592214255977 0.357235810069 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 1.580115533809 -4.592179782762 0.356827629224 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 24 S 1 bf 68 - 68 1.580115533809 -4.592179782762 0.356827629224 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 25 S 6 bf 69 - 69 -4.542761806764 -0.000079491240 0.620168524746 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C9 Shell 26 SP 3 bf 70 - 73 -4.542761806764 -0.000079491240 0.620168524746 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C9 Shell 27 SP 1 bf 74 - 77 -4.542761806764 -0.000079491240 0.620168524746 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 28 D 1 bf 78 - 83 -4.542761806764 -0.000079491240 0.620168524746 0.8000000000D+00 0.1000000000D+01 Atom C10 Shell 29 S 6 bf 84 - 84 -1.176390521539 1.322298137644 -1.806281403854 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 C10 Shell 30 SP 3 bf 85 - 88 -1.176390521539 1.322298137644 -1.806281403854 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 C10 Shell 31 SP 1 bf 89 - 92 -1.176390521539 1.322298137644 -1.806281403854 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 32 D 1 bf 93 - 98 -1.176390521539 1.322298137644 -1.806281403854 0.8000000000D+00 0.1000000000D+01 Atom C11 Shell 33 S 6 bf 99 - 99 -1.176311001102 -1.322088236678 -1.806351323721 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C11 Shell 34 SP 3 bf 100 - 103 -1.176311001102 -1.322088236678 -1.806351323721 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C11 Shell 35 SP 1 bf 104 - 107 -1.176311001102 -1.322088236678 -1.806351323721 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 36 D 1 bf 108 - 113 -1.176311001102 -1.322088236678 -1.806351323721 0.8000000000D+00 0.1000000000D+01 Atom H12 Shell 37 S 3 bf 114 - 114 -6.518646223224 -0.000128737649 -0.007944316481 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 38 S 1 bf 115 - 115 -6.518646223224 -0.000128737649 -0.007944316481 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 39 S 3 bf 116 - 116 -0.557934258456 2.672953470493 -3.187070274083 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 40 S 1 bf 117 - 117 -0.557934258456 2.672953470493 -3.187070274083 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 41 S 3 bf 118 - 118 -0.557816788298 -2.672539408033 -3.187300820671 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 42 S 1 bf 119 - 119 -0.557816788298 -2.672539408033 -3.187300820671 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 43 S 3 bf 120 - 120 -4.228207443311 -0.000138054677 2.670833183739 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 44 S 1 bf 121 - 121 -4.228207443311 -0.000138054677 2.670833183739 0.1612777588D+00 0.1000000000D+01 Atom O16 Shell 45 S 6 bf 122 - 122 -3.305486171563 -2.200109922412 -0.461011826019 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 O16 Shell 46 SP 3 bf 123 - 126 -3.305486171563 -2.200109922412 -0.461011826019 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 O16 Shell 47 SP 1 bf 127 - 130 -3.305486171563 -2.200109922412 -0.461011826019 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O16 Shell 48 D 1 bf 131 - 136 -3.305486171563 -2.200109922412 -0.461011826019 0.8000000000D+00 0.1000000000D+01 Atom O17 Shell 49 S 6 bf 137 - 137 -3.305630043574 2.200115488278 -0.460830412310 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 O17 Shell 50 SP 3 bf 138 - 141 -3.305630043574 2.200115488278 -0.460830412310 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 O17 Shell 51 SP 1 bf 142 - 145 -3.305630043574 2.200115488278 -0.460830412310 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O17 Shell 52 D 1 bf 146 - 151 -3.305630043574 2.200115488278 -0.460830412310 0.8000000000D+00 0.1000000000D+01 Atom C18 Shell 53 S 6 bf 152 - 152 3.932707226123 -1.457528394524 -1.084961600575 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 C18 Shell 54 SP 3 bf 153 - 156 3.932707226123 -1.457528394524 -1.084961600575 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 C18 Shell 55 SP 1 bf 157 - 160 3.932707226123 -1.457528394524 -1.084961600575 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C18 Shell 56 D 1 bf 161 - 166 3.932707226123 -1.457528394524 -1.084961600575 0.8000000000D+00 0.1000000000D+01 Atom H19 Shell 57 S 3 bf 167 - 167 5.772366994531 -2.148255315736 -0.344224861280 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 58 S 1 bf 168 - 168 5.772366994531 -2.148255315736 -0.344224861280 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 59 S 3 bf 169 - 169 3.814909299795 -2.186620648156 -3.039535575437 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 60 S 1 bf 170 - 170 3.814909299795 -2.186620648156 -3.039535575437 0.1612777588D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 3.932495409307 1.457483769556 -1.085263956756 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C21 Shell 62 SP 3 bf 172 - 175 3.932495409307 1.457483769556 -1.085263956756 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C21 Shell 63 SP 1 bf 176 - 179 3.932495409307 1.457483769556 -1.085263956756 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 3.932495409307 1.457483769556 -1.085263956756 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 3.813816786842 2.186154600673 -3.039955094638 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 3.813816786842 2.186154600673 -3.039955094638 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 5.772361078465 2.148630421385 -0.345447514088 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 5.772361078465 2.148630421385 -0.345447514088 0.1612777588D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 658.6037069607 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.76D-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) = -500.485116185 A.U. after 15 cycles NFock= 15 Conv=0.34D-08 -V/T= 2.0095 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 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= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.21D-01 1.18D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.15D-02 4.16D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.71D-04 1.84D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 4.16D-07 7.88D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 5.00D-10 3.32D-06. 55 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 4.71D-13 7.78D-08. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 3.75D-16 2.89D-09. InvSVY: IOpt=1 It= 1 EMax= 1.39D-15 Solved reduced A of dimension 388 with 72 vectors. 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 -- -19.16390 -19.16390 -10.28646 -10.24268 -10.24215 Alpha occ. eigenvalues -- -10.18713 -10.18713 -10.18683 -10.18667 -10.16897 Alpha occ. eigenvalues -- -10.16846 -1.08230 -0.99338 -0.83718 -0.75776 Alpha occ. eigenvalues -- -0.73813 -0.73394 -0.63859 -0.60826 -0.60505 Alpha occ. eigenvalues -- -0.58894 -0.52807 -0.50099 -0.49187 -0.47367 Alpha occ. eigenvalues -- -0.45584 -0.44311 -0.42537 -0.41045 -0.39914 Alpha occ. eigenvalues -- -0.39271 -0.38372 -0.36043 -0.35580 -0.34229 Alpha occ. eigenvalues -- -0.33182 -0.32312 -0.31942 -0.27336 -0.19884 Alpha occ. eigenvalues -- -0.18687 Alpha virt. eigenvalues -- 0.00591 0.01910 0.07806 0.10110 0.10698 Alpha virt. eigenvalues -- 0.11331 0.12969 0.13653 0.14143 0.14559 Alpha virt. eigenvalues -- 0.16578 0.17116 0.17747 0.18605 0.19399 Alpha virt. eigenvalues -- 0.20105 0.20492 0.24265 0.24355 0.24620 Alpha virt. eigenvalues -- 0.30901 0.31326 0.32775 0.36082 0.43473 Alpha virt. eigenvalues -- 0.46752 0.47747 0.49765 0.50621 0.52494 Alpha virt. eigenvalues -- 0.53579 0.53751 0.56730 0.56855 0.57741 Alpha virt. eigenvalues -- 0.58339 0.60443 0.64147 0.65226 0.65946 Alpha virt. eigenvalues -- 0.68822 0.70220 0.72661 0.74489 0.77437 Alpha virt. eigenvalues -- 0.77590 0.80107 0.81625 0.83723 0.83793 Alpha virt. eigenvalues -- 0.84857 0.84877 0.86325 0.86489 0.88052 Alpha virt. eigenvalues -- 0.88423 0.89238 0.89326 0.90781 0.93824 Alpha virt. eigenvalues -- 0.94483 0.95440 0.96256 0.98252 1.02986 Alpha virt. eigenvalues -- 1.06450 1.08626 1.12203 1.14493 1.14721 Alpha virt. eigenvalues -- 1.19660 1.22465 1.23177 1.24549 1.29742 Alpha virt. eigenvalues -- 1.34488 1.37465 1.43125 1.44010 1.46359 Alpha virt. eigenvalues -- 1.47631 1.48044 1.54389 1.58075 1.63309 Alpha virt. eigenvalues -- 1.65284 1.65741 1.71051 1.72673 1.75629 Alpha virt. eigenvalues -- 1.76378 1.78709 1.85416 1.86718 1.89051 Alpha virt. eigenvalues -- 1.90424 1.93704 1.97111 1.98520 1.99430 Alpha virt. eigenvalues -- 2.01701 2.02782 2.02906 2.07053 2.09494 Alpha virt. eigenvalues -- 2.12024 2.15209 2.17237 2.19873 2.24161 Alpha virt. eigenvalues -- 2.24889 2.28816 2.29747 2.31931 2.32809 Alpha virt. eigenvalues -- 2.36714 2.40700 2.41055 2.44797 2.45851 Alpha virt. eigenvalues -- 2.46220 2.51503 2.54840 2.59470 2.63290 Alpha virt. eigenvalues -- 2.65853 2.68552 2.69545 2.70088 2.73516 Alpha virt. eigenvalues -- 2.75551 2.83976 2.85336 2.86959 2.93931 Alpha virt. eigenvalues -- 3.12533 3.13299 4.01599 4.11848 4.15137 Alpha virt. eigenvalues -- 4.24722 4.28717 4.39000 4.42130 4.46474 Alpha virt. eigenvalues -- 4.52190 4.64570 4.89264 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16390 -19.16390 -10.28646 -10.24268 -10.24215 1 1 C 1S -0.00002 0.00001 -0.00006 -0.00014 0.00016 2 2S -0.00008 0.00002 -0.00013 -0.00024 0.00048 3 2PX 0.00004 -0.00004 0.00009 0.00004 0.00000 4 2PY 0.00000 -0.00002 -0.00002 -0.00005 -0.00004 5 2PZ 0.00002 -0.00003 -0.00001 0.00016 -0.00016 6 3S 0.00089 -0.00024 0.00131 -0.00004 -0.00142 7 3PX -0.00006 0.00002 -0.00006 -0.00006 0.00032 8 3PY 0.00027 -0.00010 -0.00025 0.00031 -0.00161 9 3PZ -0.00028 0.00011 -0.00036 -0.00015 -0.00004 10 4XX -0.00006 0.00004 -0.00011 -0.00013 0.00018 11 4YY -0.00004 0.00004 -0.00006 -0.00013 0.00015 12 4ZZ -0.00003 0.00002 -0.00004 -0.00011 0.00011 13 4XY -0.00002 0.00000 0.00002 -0.00006 0.00008 14 4XZ -0.00001 0.00002 -0.00002 0.00006 -0.00005 15 4YZ -0.00001 0.00000 0.00001 0.00004 0.00003 16 2 C 1S 0.00003 0.00000 -0.00006 -0.00014 -0.00016 17 2S 0.00008 -0.00003 -0.00013 -0.00024 -0.00048 18 2PX -0.00006 -0.00001 0.00009 0.00004 0.00000 19 2PY 0.00002 0.00002 0.00002 0.00005 -0.00004 20 2PZ -0.00003 -0.00001 -0.00001 0.00016 0.00016 21 3S -0.00087 0.00032 0.00131 -0.00004 0.00142 22 3PX 0.00006 -0.00002 -0.00006 -0.00006 -0.00032 23 3PY 0.00027 -0.00008 0.00025 -0.00031 -0.00161 24 3PZ 0.00029 -0.00007 -0.00036 -0.00015 0.00004 25 4XX 0.00008 0.00000 -0.00011 -0.00013 -0.00018 26 4YY 0.00006 0.00001 -0.00006 -0.00013 -0.00015 27 4ZZ 0.00004 0.00000 -0.00004 -0.00011 -0.00011 28 4XY -0.00001 0.00001 -0.00002 0.00006 0.00008 29 4XZ 0.00002 0.00001 -0.00002 0.00006 0.00005 30 4YZ -0.00001 0.00000 -0.00001 -0.00004 0.00003 31 3 C 1S -0.00001 0.00000 0.00005 -0.00007 -0.00019 32 2S -0.00010 -0.00003 0.00017 -0.00048 -0.00101 33 2PX -0.00006 -0.00004 -0.00002 0.00004 -0.00003 34 2PY -0.00001 0.00001 -0.00004 0.00005 0.00009 35 2PZ 0.00002 0.00001 0.00000 -0.00004 -0.00014 36 3S 0.00094 0.00014 -0.00123 0.00201 0.00438 37 3PX 0.00019 0.00018 0.00029 -0.00110 -0.00154 38 3PY -0.00037 0.00000 0.00060 -0.00031 -0.00116 39 3PZ -0.00025 -0.00022 -0.00042 -0.00013 0.00011 40 4XX 0.00004 0.00001 0.00004 -0.00004 -0.00007 41 4YY 0.00001 0.00000 0.00004 -0.00019 -0.00026 42 4ZZ 0.00001 0.00001 0.00005 -0.00011 -0.00018 43 4XY -0.00001 -0.00001 -0.00004 0.00010 0.00017 44 4XZ -0.00001 0.00000 0.00003 0.00010 0.00014 45 4YZ 0.00002 0.00002 0.00001 0.00001 0.00004 46 4 C 1S 0.00001 -0.00001 0.00005 -0.00007 0.00019 47 2S 0.00006 -0.00008 0.00017 -0.00048 0.00101 48 2PX 0.00002 -0.00006 -0.00002 0.00004 0.00003 49 2PY -0.00001 0.00000 0.00004 -0.00005 0.00009 50 2PZ -0.00001 0.00002 0.00000 -0.00005 0.00014 51 3S -0.00068 0.00066 -0.00123 0.00201 -0.00438 52 3PX -0.00004 0.00026 0.00029 -0.00111 0.00154 53 3PY -0.00030 0.00022 -0.00060 0.00031 -0.00116 54 3PZ 0.00008 -0.00033 -0.00042 -0.00013 -0.00011 55 4XX -0.00003 0.00003 0.00004 -0.00004 0.00007 56 4YY -0.00001 0.00000 0.00004 -0.00019 0.00026 57 4ZZ 0.00000 0.00002 0.00005 -0.00011 0.00018 58 4XY 0.00000 0.00002 0.00004 -0.00010 0.00017 59 4XZ 0.00001 0.00000 0.00003 0.00010 -0.00014 60 4YZ 0.00000 -0.00002 -0.00001 -0.00001 0.00004 61 5 H 1S -0.00002 0.00002 -0.00003 0.00008 0.00000 62 2S 0.00003 -0.00002 -0.00023 -0.00002 -0.00006 63 6 H 1S 0.00003 0.00000 -0.00003 0.00008 0.00000 64 2S -0.00003 0.00000 -0.00023 -0.00002 0.00006 65 7 H 1S 0.00001 0.00001 0.00001 -0.00010 -0.00014 66 2S 0.00004 -0.00001 -0.00016 -0.00016 -0.00019 67 8 H 1S -0.00001 0.00002 0.00001 -0.00010 0.00014 68 2S -0.00004 0.00002 -0.00016 -0.00016 0.00019 69 9 C 1S 0.00001 0.00002 0.99308 0.00003 0.00000 70 2S 0.00008 0.00026 0.04856 -0.00063 0.00000 71 2PX 0.00006 0.00017 0.00075 0.00005 0.00000 72 2PY 0.00038 -0.00012 0.00000 0.00000 -0.00012 73 2PZ -0.00006 -0.00017 -0.00055 -0.00008 0.00000 74 3S -0.00084 -0.00260 -0.01419 0.00283 0.00000 75 3PX -0.00018 -0.00055 -0.00099 0.00136 0.00000 76 3PY -0.00103 0.00033 0.00000 0.00000 -0.00018 77 3PZ 0.00018 0.00056 0.00022 -0.00067 0.00000 78 4XX 0.00004 0.00013 -0.00869 0.00008 0.00000 79 4YY 0.00013 0.00041 -0.00878 -0.00001 0.00000 80 4ZZ 0.00004 0.00011 -0.00871 -0.00005 0.00000 81 4XY 0.00016 -0.00005 0.00000 0.00000 0.00000 82 4XZ -0.00003 -0.00010 0.00003 -0.00022 0.00000 83 4YZ -0.00017 0.00005 0.00000 0.00000 -0.00002 84 10 C 1S 0.00001 0.00000 -0.00015 0.70197 0.70256 85 2S 0.00019 0.00017 -0.00042 0.03469 0.03582 86 2PX -0.00026 -0.00009 -0.00001 -0.00032 -0.00027 87 2PY 0.00013 0.00009 0.00014 0.00022 -0.00013 88 2PZ 0.00017 0.00005 0.00000 0.00053 0.00063 89 3S -0.00193 -0.00083 0.00097 -0.00806 -0.02101 90 3PX 0.00120 0.00011 -0.00072 -0.00015 0.00040 91 3PY -0.00064 -0.00036 -0.00052 -0.00078 0.00507 92 3PZ -0.00082 0.00000 0.00075 -0.00103 -0.00366 93 4XX 0.00014 0.00003 0.00007 -0.00633 -0.00605 94 4YY 0.00013 -0.00005 -0.00004 -0.00637 -0.00572 95 4ZZ 0.00006 0.00000 -0.00006 -0.00633 -0.00601 96 4XY -0.00007 -0.00006 0.00004 -0.00007 0.00005 97 4XZ -0.00007 -0.00002 -0.00015 -0.00017 -0.00015 98 4YZ 0.00005 0.00005 0.00001 -0.00011 -0.00003 99 11 C 1S -0.00001 0.00000 -0.00015 0.70220 -0.70233 100 2S -0.00005 0.00025 -0.00042 0.03470 -0.03581 101 2PX 0.00017 -0.00022 -0.00001 -0.00032 0.00027 102 2PY 0.00005 -0.00015 -0.00014 -0.00022 -0.00013 103 2PZ -0.00010 0.00014 0.00000 0.00053 -0.00063 104 3S 0.00108 -0.00180 0.00097 -0.00806 0.02101 105 3PX -0.00092 0.00079 -0.00072 -0.00015 -0.00040 106 3PY -0.00031 0.00067 0.00052 0.00078 0.00507 107 3PZ 0.00067 -0.00048 0.00075 -0.00104 0.00366 108 4XX -0.00010 0.00010 0.00007 -0.00634 0.00605 109 4YY -0.00013 0.00004 -0.00004 -0.00637 0.00572 110 4ZZ -0.00005 0.00003 -0.00006 -0.00633 0.00600 111 4XY -0.00002 0.00009 -0.00004 0.00007 0.00005 112 4XZ 0.00005 -0.00006 -0.00015 -0.00017 0.00015 113 4YZ 0.00001 -0.00007 -0.00001 0.00011 -0.00003 114 12 H 1S 0.00005 0.00016 -0.00019 -0.00008 0.00000 115 2S 0.00003 0.00008 0.00242 0.00011 0.00000 116 13 H 1S 0.00007 0.00010 0.00006 -0.00022 -0.00011 117 2S 0.00003 0.00015 0.00034 0.00161 0.00052 118 14 H 1S 0.00001 0.00012 0.00006 -0.00022 0.00011 119 2S 0.00007 0.00013 0.00034 0.00161 -0.00052 120 15 H 1S 0.00005 0.00014 -0.00007 -0.00013 0.00000 121 2S 0.00001 0.00003 0.00284 -0.00028 0.00000 122 16 O 1S -0.45362 0.88302 -0.00008 -0.00004 0.00015 123 2S -0.01170 0.02291 -0.00008 0.00002 0.00046 124 2PX -0.00011 0.00021 0.00008 -0.00008 0.00005 125 2PY -0.00041 0.00076 0.00000 0.00003 0.00004 126 2PZ 0.00006 -0.00007 -0.00006 0.00007 -0.00001 127 3S -0.00608 0.01151 0.00171 0.00047 -0.00429 128 3PX -0.00026 0.00029 -0.00059 0.00046 -0.00080 129 3PY -0.00008 0.00039 -0.00011 -0.00059 -0.00050 130 3PZ 0.00008 -0.00012 0.00043 -0.00024 0.00001 131 4XX 0.00376 -0.00728 -0.00019 -0.00020 0.00042 132 4YY 0.00375 -0.00737 -0.00051 -0.00005 0.00042 133 4ZZ 0.00376 -0.00727 -0.00007 -0.00008 0.00036 134 4XY -0.00001 0.00000 0.00017 -0.00008 0.00015 135 4XZ 0.00000 0.00004 0.00017 0.00028 -0.00034 136 4YZ 0.00001 -0.00001 -0.00018 0.00005 -0.00012 137 17 O 1S 0.88301 0.45363 -0.00008 -0.00004 -0.00015 138 2S 0.02286 0.01181 -0.00008 0.00002 -0.00046 139 2PX 0.00022 0.00011 0.00008 -0.00008 -0.00005 140 2PY -0.00077 -0.00038 0.00000 -0.00003 0.00004 141 2PZ -0.00009 -0.00003 -0.00006 0.00007 0.00001 142 3S 0.01165 0.00582 0.00171 0.00046 0.00429 143 3PX 0.00038 0.00008 -0.00059 0.00046 0.00080 144 3PY -0.00029 -0.00027 0.00011 0.00060 -0.00050 145 3PZ -0.00014 -0.00006 0.00043 -0.00024 -0.00001 146 4XX -0.00729 -0.00373 -0.00019 -0.00020 -0.00042 147 4YY -0.00734 -0.00381 -0.00051 -0.00005 -0.00042 148 4ZZ -0.00729 -0.00372 -0.00007 -0.00008 -0.00036 149 4XY -0.00001 0.00000 -0.00017 0.00008 0.00015 150 4XZ 0.00002 0.00004 0.00017 0.00028 0.00034 151 4YZ 0.00001 0.00000 0.00018 -0.00005 -0.00012 152 18 C 1S -0.00002 0.00002 -0.00002 -0.00007 0.00004 153 2S -0.00009 0.00011 -0.00005 -0.00012 0.00011 154 2PX 0.00001 0.00000 0.00001 0.00014 -0.00013 155 2PY 0.00001 0.00002 -0.00004 -0.00003 -0.00001 156 2PZ 0.00001 -0.00002 0.00002 0.00007 0.00000 157 3S 0.00069 -0.00073 0.00014 0.00027 0.00031 158 3PX -0.00037 0.00036 -0.00022 -0.00036 0.00039 159 3PY 0.00015 0.00004 0.00017 -0.00004 0.00019 160 3PZ 0.00007 -0.00011 0.00008 -0.00035 0.00053 161 4XX -0.00001 0.00000 0.00000 -0.00004 0.00002 162 4YY -0.00001 0.00003 -0.00003 -0.00006 0.00005 163 4ZZ -0.00001 0.00002 -0.00001 -0.00003 0.00003 164 4XY 0.00000 -0.00001 -0.00001 0.00003 0.00001 165 4XZ -0.00001 0.00002 -0.00002 0.00002 -0.00001 166 4YZ 0.00000 0.00001 0.00001 -0.00002 0.00006 167 19 H 1S 0.00000 0.00001 0.00001 0.00000 -0.00004 168 2S 0.00008 -0.00006 0.00008 0.00039 -0.00043 169 20 H 1S -0.00005 0.00005 -0.00002 -0.00005 0.00005 170 2S 0.00002 -0.00002 0.00006 -0.00037 0.00027 171 21 C 1S 0.00003 0.00001 -0.00002 -0.00007 -0.00004 172 2S 0.00013 0.00004 -0.00005 -0.00012 -0.00011 173 2PX -0.00001 0.00000 0.00001 0.00014 0.00013 174 2PY -0.00001 -0.00002 0.00004 0.00003 -0.00001 175 2PZ -0.00002 -0.00001 0.00002 0.00007 0.00000 176 3S -0.00099 -0.00020 0.00014 0.00028 -0.00031 177 3PX 0.00051 0.00008 -0.00023 -0.00037 -0.00039 178 3PY 0.00010 -0.00012 -0.00017 0.00004 0.00019 179 3PZ -0.00011 -0.00005 0.00008 -0.00035 -0.00053 180 4XX 0.00001 0.00000 0.00000 -0.00004 -0.00002 181 4YY 0.00002 0.00002 -0.00003 -0.00006 -0.00005 182 4ZZ 0.00002 0.00001 -0.00001 -0.00003 -0.00003 183 4XY 0.00000 0.00001 0.00001 -0.00003 0.00001 184 4XZ 0.00002 0.00001 -0.00002 0.00002 0.00001 185 4YZ -0.00001 0.00000 -0.00001 0.00002 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0.00733 186 22 H 1S 0.53124 187 2S 0.34274 188 23 H 1S 0.52576 189 2S 0.32935 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.882662 0.551359 -0.040474 0.527986 0.368952 -0.050672 2 C 0.551359 4.882592 0.528014 -0.040480 -0.050669 0.368950 3 C -0.040474 0.528014 5.034150 -0.023545 0.005936 -0.050517 4 C 0.527986 -0.040480 -0.023545 5.034203 -0.050518 0.005937 5 H 0.368952 -0.050669 0.005936 -0.050518 0.612705 -0.007234 6 H -0.050672 0.368950 -0.050517 0.005937 -0.007234 0.612710 7 H 0.006847 -0.036894 0.361983 0.000278 -0.000140 -0.007365 8 H -0.036893 0.006847 0.000278 0.361981 -0.007364 -0.000140 9 C -0.000111 -0.000110 0.000364 0.000364 -0.000235 -0.000235 10 C -0.036082 -0.021698 0.159089 -0.012646 0.000524 0.000657 11 C -0.021707 -0.036074 -0.012647 0.159103 0.000657 0.000524 12 H 0.000462 0.000462 -0.000134 -0.000134 -0.000005 -0.000005 13 H 0.001386 0.000169 -0.034831 0.002269 0.000013 -0.000176 14 H 0.000170 0.001386 0.002269 -0.034839 -0.000176 0.000013 15 H -0.000764 -0.000765 0.001403 0.001404 0.001128 0.001128 16 O 0.003096 0.002953 -0.000166 -0.032979 0.000094 -0.000046 17 O 0.002956 0.003096 -0.032967 -0.000167 -0.000046 0.000094 18 C -0.024937 -0.029298 -0.038510 0.365894 0.005176 -0.000132 19 H -0.006293 0.002367 0.002070 -0.033028 -0.000024 0.000005 20 H 0.004050 0.000771 0.002021 -0.039155 -0.000175 0.000015 21 C -0.029307 -0.024937 0.365912 -0.038502 -0.000131 0.005177 22 H 0.000771 0.004049 -0.039169 0.002018 0.000015 -0.000175 23 H 0.002364 -0.006286 -0.033024 0.002075 0.000005 -0.000024 7 8 9 10 11 12 1 C 0.006847 -0.036893 -0.000111 -0.036082 -0.021707 0.000462 2 C -0.036894 0.006847 -0.000110 -0.021698 -0.036074 0.000462 3 C 0.361983 0.000278 0.000364 0.159089 -0.012647 -0.000134 4 C 0.000278 0.361981 0.000364 -0.012646 0.159103 -0.000134 5 H -0.000140 -0.007364 -0.000235 0.000524 0.000657 -0.000005 6 H -0.007365 -0.000140 -0.000235 0.000657 0.000524 -0.000005 7 H 0.607344 -0.000004 -0.000118 -0.014487 0.001638 0.000001 8 H -0.000004 0.607343 -0.000118 0.001638 -0.014492 0.000001 9 C -0.000118 -0.000118 4.669259 -0.053338 -0.053338 0.355663 10 C -0.014487 0.001638 -0.053338 4.932023 0.471489 0.004158 11 C 0.001638 -0.014492 -0.053338 0.471489 4.932011 0.004158 12 H 0.000001 0.000001 0.355663 0.004158 0.004158 0.620082 13 H -0.000544 -0.000062 0.005552 0.367980 -0.040673 0.000066 14 H -0.000062 -0.000546 0.005552 -0.040673 0.367986 0.000066 15 H -0.000006 -0.000006 0.361529 0.003749 0.003749 -0.059681 16 O -0.000020 0.001670 0.250641 -0.036309 0.226602 -0.037542 17 O 0.001669 -0.000020 0.250637 0.226597 -0.036306 -0.037542 18 C 0.005493 -0.051166 -0.000034 -0.012982 -0.025150 0.000005 19 H -0.000119 -0.000897 0.000001 0.000493 0.002910 0.000000 20 H -0.000179 -0.001367 -0.000011 0.000641 -0.006424 0.000000 21 C -0.051169 0.005493 -0.000034 -0.025140 -0.012982 0.000005 22 H -0.001363 -0.000179 -0.000011 -0.006433 0.000642 0.000000 23 H -0.000899 -0.000119 0.000001 0.002910 0.000493 0.000000 13 14 15 16 17 18 1 C 0.001386 0.000170 -0.000764 0.003096 0.002956 -0.024937 2 C 0.000169 0.001386 -0.000765 0.002953 0.003096 -0.029298 3 C -0.034831 0.002269 0.001403 -0.000166 -0.032967 -0.038510 4 C 0.002269 -0.034839 0.001404 -0.032979 -0.000167 0.365894 5 H 0.000013 -0.000176 0.001128 0.000094 -0.000046 0.005176 6 H -0.000176 0.000013 0.001128 -0.000046 0.000094 -0.000132 7 H -0.000544 -0.000062 -0.000006 -0.000020 0.001669 0.005493 8 H -0.000062 -0.000546 -0.000006 0.001670 -0.000020 -0.051166 9 C 0.005552 0.005552 0.361529 0.250641 0.250637 -0.000034 10 C 0.367980 -0.040673 0.003749 -0.036309 0.226597 -0.012982 11 C -0.040673 0.367986 0.003749 0.226602 -0.036306 -0.025150 12 H 0.000066 0.000066 -0.059681 -0.037542 -0.037542 0.000005 13 H 0.562660 -0.001619 -0.000345 0.002058 -0.034808 0.000142 14 H -0.001619 0.562670 -0.000345 -0.034810 0.002058 -0.002547 15 H -0.000345 -0.000345 0.626100 -0.044661 -0.044661 -0.000039 16 O 0.002058 -0.034810 -0.044661 8.234604 -0.040875 0.000866 17 O -0.034808 0.002058 -0.044661 -0.040875 8.234602 0.000257 18 C 0.000142 -0.002547 -0.000039 0.000866 0.000257 5.086064 19 H 0.000025 -0.000343 0.000002 -0.000042 -0.000001 0.363288 20 H -0.000586 0.008625 -0.000003 0.000186 -0.000005 0.359018 21 C -0.002553 0.000141 -0.000039 0.000257 0.000865 0.334346 22 H 0.008633 -0.000587 -0.000003 -0.000005 0.000187 -0.030678 23 H -0.000343 0.000025 0.000002 -0.000001 -0.000042 -0.035437 19 20 21 22 23 1 C -0.006293 0.004050 -0.029307 0.000771 0.002364 2 C 0.002367 0.000771 -0.024937 0.004049 -0.006286 3 C 0.002070 0.002021 0.365912 -0.039169 -0.033024 4 C -0.033028 -0.039155 -0.038502 0.002018 0.002075 5 H -0.000024 -0.000175 -0.000131 0.000015 0.000005 6 H 0.000005 0.000015 0.005177 -0.000175 -0.000024 7 H -0.000119 -0.000179 -0.051169 -0.001363 -0.000899 8 H -0.000897 -0.001367 0.005493 -0.000179 -0.000119 9 C 0.000001 -0.000011 -0.000034 -0.000011 0.000001 10 C 0.000493 0.000641 -0.025140 -0.006433 0.002910 11 C 0.002910 -0.006424 -0.012982 0.000642 0.000493 12 H 0.000000 0.000000 0.000005 0.000000 0.000000 13 H 0.000025 -0.000586 -0.002553 0.008633 -0.000343 14 H -0.000343 0.008625 0.000141 -0.000587 0.000025 15 H 0.000002 -0.000003 -0.000039 -0.000003 0.000002 16 O -0.000042 0.000186 0.000257 -0.000005 -0.000001 17 O -0.000001 -0.000005 0.000865 0.000187 -0.000042 18 C 0.363288 0.359018 0.334346 -0.030678 -0.035437 19 H 0.608933 -0.042680 -0.035439 0.004906 -0.011027 20 H -0.042680 0.627260 -0.030679 -0.012257 0.004904 21 C -0.035439 -0.030679 5.086066 0.359013 0.363284 22 H 0.004906 -0.012257 0.359013 0.627290 -0.042686 23 H -0.011027 0.004904 0.363284 -0.042686 0.608941 Mulliken charges: 1 1 C -0.105820 2 C -0.105803 3 C -0.157508 4 C -0.157518 5 H 0.121510 6 H 0.121509 7 H 0.128116 8 H 0.128120 9 C 0.208128 10 C 0.087840 11 C 0.087831 12 H 0.149912 13 H 0.165586 14 H 0.165585 15 H 0.151123 16 O -0.495573 17 O -0.495579 18 C -0.269640 19 H 0.144892 20 H 0.126029 21 C -0.269647 22 H 0.126022 23 H 0.144885 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015690 2 C 0.015707 3 C -0.029392 4 C -0.029397 9 C 0.509163 10 C 0.253426 11 C 0.253416 16 O -0.495573 17 O -0.495579 18 C 0.001281 21 C 0.001259 APT charges: 1 1 C -0.497416 2 C -0.497400 3 C -0.482186 4 C -0.482152 5 H 0.489214 6 H 0.489241 7 H 0.466534 8 H 0.466521 9 C -0.524145 10 C -0.353756 11 C -0.353763 12 H 0.634381 13 H 0.483237 14 H 0.483229 15 H 0.304427 16 O -0.333011 17 O -0.332996 18 C -0.945924 19 H 0.558132 20 H 0.407812 21 C -0.945857 22 H 0.407691 23 H 0.558188 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.008202 2 C -0.008159 3 C -0.015652 4 C -0.015632 9 C 0.414663 10 C 0.129481 11 C 0.129466 16 O -0.333011 17 O -0.332996 18 C 0.020020 21 C 0.020022 Electronic spatial extent (au): = 1410.8935 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4381 Y= 0.0000 Z= -0.6645 Tot= 0.7959 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.6255 YY= -66.2821 ZZ= -62.7800 XY= 0.0004 XZ= -3.8737 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0630 YY= -1.7195 ZZ= 1.7825 XY= 0.0004 XZ= -3.8737 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -26.3711 YYY= 0.0008 ZZZ= -3.1506 XYY= 4.3878 XXY= -0.0009 XXZ= 2.3023 XZZ= -9.8004 YZZ= 0.0000 YYZ= -2.9591 XYZ= 0.0011 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -947.6924 YYYY= -455.1773 ZZZZ= -374.2091 XXXY= 0.0040 XXXZ= -9.5888 YYYX= 0.0011 YYYZ= 0.0008 ZZZX= -10.5880 ZZZY= 0.0035 XXYY= -266.3772 XXZZ= -239.5883 YYZZ= -133.3009 XXYZ= -0.0007 YYXZ= -2.6224 ZZXY= -0.0009 N-N= 6.586037069607D+02 E-N=-2.482276453458D+03 KE= 4.957890856095D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.163905 29.027122 2 O -19.163900 29.027157 3 O -10.286456 15.889739 4 O -10.242681 15.882573 5 O -10.242145 15.893709 6 O -10.187134 15.881943 7 O -10.187128 15.889071 8 O -10.186835 15.885216 9 O -10.186669 15.891340 10 O -10.168971 15.876890 11 O -10.168463 15.886274 12 O -1.082298 2.281185 13 O -0.993384 2.765548 14 O -0.837184 1.387763 15 O -0.757765 1.701611 16 O -0.738129 1.479140 17 O -0.733938 1.508614 18 O -0.638593 1.878895 19 O -0.608257 1.657926 20 O -0.605051 1.474739 21 O -0.588936 1.404257 22 O -0.528066 1.220375 23 O -0.500992 1.094753 24 O -0.491873 1.131493 25 O -0.473672 1.379809 26 O -0.455841 1.073716 27 O -0.443112 1.579187 28 O -0.425372 1.499261 29 O -0.410448 1.463111 30 O -0.399143 1.225079 31 O -0.392706 1.412531 32 O -0.383718 1.619317 33 O -0.360428 1.478033 34 O -0.355798 1.406817 35 O -0.342290 2.175764 36 O -0.331818 1.831814 37 O -0.323119 1.599660 38 O -0.319421 1.390268 39 O -0.273361 1.543146 40 O -0.198839 1.477044 41 O -0.186867 1.722652 42 V 0.005914 1.530613 43 V 0.019100 1.559275 44 V 0.078061 0.905454 45 V 0.101098 1.301796 46 V 0.106976 1.765950 47 V 0.113311 0.960011 48 V 0.129694 1.412828 49 V 0.136534 1.020821 50 V 0.141425 1.650558 51 V 0.145588 1.326909 52 V 0.165782 1.506779 53 V 0.171157 1.265984 54 V 0.177469 2.081717 55 V 0.186051 1.325643 56 V 0.193995 1.257329 57 V 0.201050 1.189931 58 V 0.204916 1.857716 59 V 0.242647 1.294880 60 V 0.243553 1.344131 61 V 0.246196 1.479921 62 V 0.309015 1.659772 63 V 0.313264 1.479133 64 V 0.327752 1.970003 65 V 0.360820 2.360521 66 V 0.434730 1.985525 67 V 0.467524 1.773545 68 V 0.477473 1.914360 69 V 0.497654 1.772946 70 V 0.506206 2.037360 71 V 0.524940 2.185341 72 V 0.535788 2.539156 73 V 0.537509 1.838515 74 V 0.567297 1.920572 75 V 0.568550 2.043415 76 V 0.577415 1.970509 77 V 0.583395 2.334101 78 V 0.604430 2.045941 79 V 0.641465 2.022152 80 V 0.652260 2.614577 81 V 0.659461 2.489468 82 V 0.688221 2.482725 83 V 0.702202 2.264451 84 V 0.726610 2.406910 85 V 0.744893 2.523327 86 V 0.774375 2.631421 87 V 0.775903 2.353664 88 V 0.801065 2.692995 89 V 0.816245 2.476546 90 V 0.837225 2.554458 91 V 0.837933 2.585413 92 V 0.848573 2.555123 93 V 0.848773 2.770223 94 V 0.863251 2.746147 95 V 0.864885 2.527274 96 V 0.880521 2.371577 97 V 0.884231 2.798260 98 V 0.892383 2.699346 99 V 0.893264 2.452157 100 V 0.907812 2.747500 101 V 0.938235 2.572325 102 V 0.944829 2.524296 103 V 0.954399 2.755049 104 V 0.962557 2.530253 105 V 0.982516 2.441413 106 V 1.029855 2.690002 107 V 1.064501 2.450796 108 V 1.086262 2.994171 109 V 1.122029 2.877262 110 V 1.144933 2.503228 111 V 1.147211 2.553959 112 V 1.196595 2.585878 113 V 1.224653 2.451431 114 V 1.231768 2.877033 115 V 1.245488 2.478242 116 V 1.297422 2.511396 117 V 1.344882 2.607491 118 V 1.374647 3.124203 119 V 1.431251 2.578114 120 V 1.440105 2.656662 121 V 1.463593 2.576120 122 V 1.476307 2.705510 123 V 1.480442 2.654427 124 V 1.543894 2.793785 125 V 1.580747 2.915833 126 V 1.633089 2.802605 127 V 1.652836 2.866698 128 V 1.657414 2.802515 129 V 1.710515 2.860731 130 V 1.726734 2.975203 131 V 1.756286 2.871137 132 V 1.763781 3.101082 133 V 1.787085 3.000106 134 V 1.854160 3.079462 135 V 1.867182 3.244068 136 V 1.890509 3.359295 137 V 1.904242 3.244837 138 V 1.937036 3.850782 139 V 1.971105 3.351415 140 V 1.985198 3.390055 141 V 1.994299 3.626959 142 V 2.017010 3.348457 143 V 2.027820 3.710515 144 V 2.029061 3.573585 145 V 2.070531 3.515250 146 V 2.094937 3.415759 147 V 2.120239 3.509925 148 V 2.152095 3.660040 149 V 2.172373 3.668697 150 V 2.198733 3.524794 151 V 2.241610 3.550274 152 V 2.248892 3.642872 153 V 2.288161 3.667076 154 V 2.297467 3.636186 155 V 2.319309 3.622390 156 V 2.328093 3.671509 157 V 2.367140 3.732958 158 V 2.406998 3.698383 159 V 2.410548 3.830581 160 V 2.447966 3.862698 161 V 2.458511 3.838745 162 V 2.462204 3.861120 163 V 2.515030 3.921323 164 V 2.548404 4.010368 165 V 2.594702 4.321045 166 V 2.632899 4.380352 167 V 2.658535 4.255587 168 V 2.685524 4.264801 169 V 2.695446 4.394497 170 V 2.700878 4.328779 171 V 2.735164 4.248724 172 V 2.755505 4.280746 173 V 2.839758 4.447388 174 V 2.853362 4.627076 175 V 2.869590 4.634596 176 V 2.939305 4.756055 177 V 3.125332 4.954417 178 V 3.132988 4.821325 179 V 4.015991 10.859628 180 V 4.118479 10.602723 181 V 4.151372 10.153220 182 V 4.247221 10.260274 183 V 4.287174 10.375112 184 V 4.390001 10.568963 185 V 4.421295 10.507624 186 V 4.464737 10.424720 187 V 4.521896 10.546721 188 V 4.645705 10.712796 189 V 4.892644 11.636362 Total kinetic energy from orbitals= 4.957890856095D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 158.803 0.000 173.593 16.426 -0.003 165.688 Calling FoFJK, ICntrl= 100147 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 -0.004976046 -0.015256867 0.013693878 2 6 -0.004972489 0.015266860 0.013695570 3 6 0.011012536 0.001653664 -0.018261094 4 6 0.011013508 -0.001657893 -0.018254682 5 1 0.001478272 0.000387487 -0.000139807 6 1 0.001479368 -0.000388911 -0.000142563 7 1 -0.001647188 -0.000157047 0.003608006 8 1 -0.001647004 0.000153454 0.003611452 9 6 -0.022876377 -0.000001113 -0.021296139 10 6 0.004305192 -0.014641349 0.020484389 11 6 0.004289901 0.014633947 0.020476481 12 1 0.000564243 0.000000136 0.007631038 13 1 0.000362625 0.003917779 -0.011764360 14 1 0.000362116 -0.003913975 -0.011770125 15 1 0.008498256 0.000000956 -0.002825984 16 8 0.003997186 -0.018072788 -0.000467336 17 8 0.003979026 0.018077964 -0.000475482 18 6 -0.014047642 0.008921694 -0.000101470 19 1 0.005671497 -0.002516539 -0.003753546 20 1 0.000765813 0.000223466 0.004953839 21 6 -0.014046573 -0.008924319 -0.000109308 22 1 0.000762433 -0.000224686 0.004956196 23 1 0.005671343 0.002518079 -0.003748952 ------------------------------------------------------------------- Cartesian Forces: Max 0.022876377 RMS 0.009297332 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015479873 RMS 0.003591373 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.04160 0.00021 0.00190 0.00242 0.00411 Eigenvalues --- 0.01345 0.01408 0.01498 0.01582 0.02299 Eigenvalues --- 0.02372 0.02529 0.02905 0.03345 0.03487 Eigenvalues --- 0.03607 0.04080 0.04375 0.04645 0.05190 Eigenvalues --- 0.05195 0.05538 0.07205 0.07279 0.07504 Eigenvalues --- 0.07652 0.07883 0.08526 0.09268 0.09516 Eigenvalues --- 0.09586 0.10108 0.10658 0.10978 0.11818 Eigenvalues --- 0.11896 0.12701 0.14578 0.18653 0.19123 Eigenvalues --- 0.23561 0.25505 0.25894 0.26151 0.28653 Eigenvalues --- 0.29815 0.29993 0.30413 0.31514 0.31909 Eigenvalues --- 0.32176 0.32741 0.33970 0.35271 0.35274 Eigenvalues --- 0.35974 0.36063 0.37417 0.38793 0.39130 Eigenvalues --- 0.41544 0.41728 0.43884 Eigenvectors required to have negative eigenvalues: R10 R7 D66 D64 D73 1 0.55189 0.55186 0.18632 -0.18632 -0.14234 D70 R16 D7 D13 D10 1 0.14233 -0.13194 -0.12185 0.12183 -0.12041 RFO step: Lambda0=4.218452702D-03 Lambda=-1.19707426D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.745 Iteration 1 RMS(Cart)= 0.03930625 RMS(Int)= 0.00049661 Iteration 2 RMS(Cart)= 0.00048864 RMS(Int)= 0.00016086 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00016086 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66066 -0.01158 0.00000 0.00278 0.00249 2.66315 R2 2.62361 0.01190 0.00000 -0.00453 -0.00466 2.61895 R3 2.05227 0.00072 0.00000 0.00192 0.00192 2.05419 R4 2.62359 0.01191 0.00000 -0.00451 -0.00465 2.61894 R5 2.05227 0.00072 0.00000 0.00192 0.00192 2.05419 R6 2.05833 -0.00042 0.00000 -0.00074 -0.00074 2.05759 R7 4.04799 0.00084 0.00000 0.18360 0.18372 4.23171 R8 2.85368 0.00361 0.00000 0.00564 0.00559 2.85927 R9 2.05834 -0.00042 0.00000 -0.00075 -0.00075 2.05759 R10 4.04775 0.00084 0.00000 0.18361 0.18373 4.23148 R11 2.85367 0.00361 0.00000 0.00564 0.00560 2.85927 R12 2.07332 -0.00177 0.00000 0.00231 0.00231 2.07563 R13 2.07465 -0.00408 0.00000 -0.00194 -0.00194 2.07270 R14 2.74589 -0.01548 0.00000 -0.04369 -0.04349 2.70241 R15 2.74589 -0.01548 0.00000 -0.04368 -0.04348 2.70241 R16 2.64439 0.00247 0.00000 -0.02292 -0.02276 2.62163 R17 2.02814 0.00529 0.00000 0.00885 0.00885 2.03699 R18 2.66729 -0.00894 0.00000 -0.03080 -0.03088 2.63641 R19 2.02812 0.00530 0.00000 0.00887 0.00887 2.03699 R20 2.66725 -0.00892 0.00000 -0.03075 -0.03084 2.63642 R21 2.10003 -0.00712 0.00000 -0.01745 -0.01745 2.08258 R22 2.08945 -0.00451 0.00000 -0.01016 -0.01016 2.07929 R23 2.91501 0.00339 0.00000 0.01878 0.01867 2.93368 R24 2.08946 -0.00452 0.00000 -0.01017 -0.01017 2.07930 R25 2.10003 -0.00712 0.00000 -0.01745 -0.01745 2.08258 A1 2.06024 -0.00030 0.00000 0.00496 0.00480 2.06503 A2 2.09697 0.00015 0.00000 -0.00216 -0.00228 2.09469 A3 2.10991 -0.00011 0.00000 -0.00750 -0.00758 2.10233 A4 2.06024 -0.00029 0.00000 0.00497 0.00481 2.06506 A5 2.09695 0.00015 0.00000 -0.00215 -0.00227 2.09468 A6 2.10992 -0.00012 0.00000 -0.00752 -0.00760 2.10231 A7 2.09654 -0.00076 0.00000 -0.00753 -0.00767 2.08886 A8 1.70225 0.00252 0.00000 0.00320 0.00321 1.70547 A9 2.09454 0.00006 0.00000 0.00585 0.00600 2.10054 A10 1.71232 0.00001 0.00000 0.00308 0.00327 1.71558 A11 2.01602 -0.00078 0.00000 0.00429 0.00427 2.02029 A12 1.66222 0.00102 0.00000 -0.01264 -0.01281 1.64941 A13 2.09656 -0.00076 0.00000 -0.00753 -0.00768 2.08888 A14 1.70227 0.00253 0.00000 0.00322 0.00323 1.70550 A15 2.09445 0.00006 0.00000 0.00585 0.00600 2.10046 A16 1.71228 0.00001 0.00000 0.00307 0.00326 1.71554 A17 2.01602 -0.00078 0.00000 0.00429 0.00428 2.02030 A18 1.66239 0.00102 0.00000 -0.01266 -0.01283 1.64956 A19 2.03079 -0.00764 0.00000 -0.07379 -0.07371 1.95708 A20 1.88611 0.00076 0.00000 0.01880 0.01841 1.90451 A21 1.88612 0.00076 0.00000 0.01879 0.01840 1.90451 A22 1.89743 0.00171 0.00000 0.01534 0.01503 1.91246 A23 1.89741 0.00171 0.00000 0.01534 0.01503 1.91245 A24 1.85872 0.00364 0.00000 0.01216 0.01207 1.87079 A25 1.88250 -0.00061 0.00000 -0.00885 -0.00863 1.87387 A26 1.53320 0.00226 0.00000 0.00128 0.00045 1.53364 A27 1.77890 0.00558 0.00000 0.01673 0.01664 1.79554 A28 2.29954 -0.00319 0.00000 -0.03812 -0.03821 2.26133 A29 1.90619 -0.00306 0.00000 -0.00135 -0.00143 1.90476 A30 1.94731 0.00302 0.00000 0.03836 0.03849 1.98580 A31 1.88259 -0.00062 0.00000 -0.00886 -0.00864 1.87395 A32 1.53322 0.00226 0.00000 0.00131 0.00047 1.53369 A33 1.77884 0.00558 0.00000 0.01673 0.01664 1.79548 A34 2.29948 -0.00319 0.00000 -0.03810 -0.03819 2.26130 A35 1.90620 -0.00306 0.00000 -0.00137 -0.00145 1.90475 A36 1.94732 0.00302 0.00000 0.03835 0.03848 1.98579 A37 1.86978 0.00119 0.00000 -0.00281 -0.00282 1.86696 A38 1.86977 0.00120 0.00000 -0.00280 -0.00281 1.86696 A39 1.87872 0.00169 0.00000 0.00319 0.00325 1.88196 A40 1.93895 -0.00148 0.00000 -0.00834 -0.00827 1.93068 A41 1.96889 -0.00151 0.00000 -0.00031 -0.00051 1.96838 A42 1.83856 -0.00054 0.00000 -0.00057 -0.00060 1.83796 A43 1.90605 0.00023 0.00000 -0.00331 -0.00317 1.90288 A44 1.92713 0.00171 0.00000 0.00918 0.00917 1.93630 A45 1.96890 -0.00151 0.00000 -0.00032 -0.00052 1.96838 A46 1.93892 -0.00149 0.00000 -0.00834 -0.00826 1.93066 A47 1.87877 0.00169 0.00000 0.00319 0.00325 1.88201 A48 1.92713 0.00171 0.00000 0.00918 0.00917 1.93630 A49 1.90605 0.00023 0.00000 -0.00331 -0.00317 1.90289 A50 1.83854 -0.00054 0.00000 -0.00057 -0.00060 1.83794 D1 0.00006 0.00000 0.00000 0.00000 0.00000 0.00005 D2 2.95173 -0.00155 0.00000 -0.02832 -0.02845 2.92328 D3 -2.95161 0.00154 0.00000 0.02831 0.02844 -2.92317 D4 0.00007 0.00000 0.00000 -0.00001 -0.00001 0.00006 D5 -2.95068 -0.00061 0.00000 -0.01015 -0.01010 -2.96079 D6 -1.13631 0.00079 0.00000 -0.00658 -0.00637 -1.14269 D7 0.61842 0.00355 0.00000 -0.01814 -0.01810 0.60031 D8 -0.00049 -0.00214 0.00000 -0.03806 -0.03806 -0.03856 D9 1.81388 -0.00074 0.00000 -0.03449 -0.03433 1.77954 D10 -2.71458 0.00202 0.00000 -0.04605 -0.04606 -2.76064 D11 2.95062 0.00061 0.00000 0.01016 0.01011 2.96073 D12 1.13621 -0.00078 0.00000 0.00659 0.00638 1.14260 D13 -0.61832 -0.00355 0.00000 0.01813 0.01810 -0.60022 D14 0.00042 0.00214 0.00000 0.03807 0.03807 0.03850 D15 -1.81398 0.00074 0.00000 0.03450 0.03435 -1.77964 D16 2.71467 -0.00202 0.00000 0.04605 0.04606 2.76073 D17 -0.99937 0.00063 0.00000 0.00378 0.00367 -0.99571 D18 2.95426 0.00331 0.00000 0.04670 0.04665 3.00091 D19 1.00649 -0.00050 0.00000 0.00646 0.00623 1.01271 D20 -3.12897 0.00079 0.00000 0.01005 0.01003 -3.11894 D21 0.82466 0.00347 0.00000 0.05297 0.05301 0.87767 D22 -1.12311 -0.00034 0.00000 0.01273 0.01259 -1.11052 D23 1.11677 0.00138 0.00000 0.00772 0.00773 1.12449 D24 -1.21279 0.00406 0.00000 0.05064 0.05071 -1.16208 D25 3.12263 0.00025 0.00000 0.01040 0.01028 3.13291 D26 0.58815 0.00301 0.00000 -0.01885 -0.01877 0.56938 D27 2.76280 0.00298 0.00000 -0.01341 -0.01345 2.74935 D28 -1.51588 0.00251 0.00000 -0.01668 -0.01669 -1.53257 D29 -2.96191 -0.00097 0.00000 -0.01404 -0.01392 -2.97584 D30 -0.78727 -0.00100 0.00000 -0.00861 -0.00860 -0.79587 D31 1.21724 -0.00147 0.00000 -0.01188 -0.01184 1.20540 D32 -1.18906 -0.00059 0.00000 -0.01616 -0.01596 -1.20502 D33 0.98559 -0.00062 0.00000 -0.01072 -0.01064 0.97495 D34 2.99010 -0.00109 0.00000 -0.01399 -0.01388 2.97622 D35 0.99931 -0.00063 0.00000 -0.00381 -0.00371 0.99561 D36 -2.95435 -0.00331 0.00000 -0.04671 -0.04666 -3.00101 D37 -1.00657 0.00050 0.00000 -0.00648 -0.00625 -1.01281 D38 3.12893 -0.00079 0.00000 -0.01009 -0.01007 3.11885 D39 -0.82473 -0.00347 0.00000 -0.05298 -0.05303 -0.87776 D40 1.12305 0.00034 0.00000 -0.01276 -0.01261 1.11044 D41 -1.11678 -0.00138 0.00000 -0.00776 -0.00777 -1.12455 D42 1.21274 -0.00406 0.00000 -0.05066 -0.05072 1.16202 D43 -3.12266 -0.00025 0.00000 -0.01043 -0.01031 -3.13297 D44 1.51530 -0.00251 0.00000 0.01671 0.01671 1.53201 D45 -2.76336 -0.00298 0.00000 0.01343 0.01347 -2.74989 D46 -0.58869 -0.00301 0.00000 0.01887 0.01879 -0.56990 D47 -1.21767 0.00147 0.00000 0.01190 0.01186 -1.20581 D48 0.78685 0.00100 0.00000 0.00862 0.00862 0.79547 D49 2.96152 0.00097 0.00000 0.01406 0.01394 2.97546 D50 -2.99057 0.00109 0.00000 0.01403 0.01391 -2.97665 D51 -0.98605 0.00062 0.00000 0.01075 0.01067 -0.97538 D52 1.18862 0.00059 0.00000 0.01619 0.01599 1.20461 D53 2.17563 0.00393 0.00000 0.01702 0.01729 2.19292 D54 -1.88883 -0.00396 0.00000 -0.05224 -0.05246 -1.94129 D55 0.15278 0.00084 0.00000 -0.02009 -0.02009 0.13269 D56 -2.17561 -0.00393 0.00000 -0.01702 -0.01729 -2.19290 D57 1.88886 0.00396 0.00000 0.05224 0.05246 1.94132 D58 -0.15277 -0.00084 0.00000 0.02009 0.02010 -0.13267 D59 0.00004 0.00000 0.00000 0.00002 0.00002 0.00007 D60 -1.80774 -0.00091 0.00000 0.02780 0.02747 -1.78027 D61 1.92006 0.00473 0.00000 0.01444 0.01439 1.93444 D62 1.80773 0.00091 0.00000 -0.02778 -0.02745 1.78028 D63 -0.00005 0.00000 0.00000 -0.00001 0.00000 -0.00005 D64 -2.55544 0.00564 0.00000 -0.01337 -0.01309 -2.56853 D65 -1.92000 -0.00473 0.00000 -0.01440 -0.01435 -1.93434 D66 2.55541 -0.00564 0.00000 0.01338 0.01310 2.56851 D67 0.00002 0.00000 0.00000 0.00001 0.00001 0.00003 D68 -1.89181 -0.00059 0.00000 -0.01094 -0.01102 -1.90283 D69 0.09657 0.00019 0.00000 -0.01349 -0.01339 0.08318 D70 2.77840 -0.00602 0.00000 -0.02787 -0.02796 2.75044 D71 1.89185 0.00059 0.00000 0.01090 0.01098 1.90283 D72 -0.09660 -0.00019 0.00000 0.01347 0.01337 -0.08323 D73 -2.77835 0.00602 0.00000 0.02785 0.02794 -2.75041 D74 0.00036 0.00000 0.00000 -0.00002 -0.00002 0.00034 D75 -2.18073 0.00176 0.00000 0.00410 0.00417 -2.17655 D76 2.08871 0.00132 0.00000 0.00154 0.00158 2.09028 D77 -2.08793 -0.00132 0.00000 -0.00158 -0.00162 -2.08955 D78 2.01418 0.00044 0.00000 0.00254 0.00257 2.01675 D79 0.00042 0.00000 0.00000 -0.00002 -0.00002 0.00040 D80 2.18148 -0.00176 0.00000 -0.00414 -0.00421 2.17727 D81 0.00040 0.00000 0.00000 -0.00002 -0.00002 0.00038 D82 -2.01336 -0.00044 0.00000 -0.00258 -0.00261 -2.01597 Item Value Threshold Converged? Maximum Force 0.015480 0.000450 NO RMS Force 0.003591 0.000300 NO Maximum Displacement 0.190941 0.001800 NO RMS Displacement 0.039262 0.001200 NO Predicted change in Energy=-4.004523D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.656647 0.704662 1.485628 2 6 0 -0.656744 -0.704617 1.485676 3 6 0 -1.032299 -1.362066 0.324906 4 6 0 -1.032178 1.362059 0.324815 5 1 0 -0.179732 1.248450 2.297097 6 1 0 -0.179949 -1.248409 2.297215 7 1 0 -0.880709 -2.437017 0.240946 8 1 0 -0.880506 2.436992 0.240757 9 6 0 2.441704 0.000055 0.278575 10 6 0 0.672447 -0.693710 -0.964167 11 6 0 0.672397 0.693596 -0.964220 12 1 0 3.493564 0.000065 -0.037682 13 1 0 0.320026 -1.380337 -1.716679 14 1 0 0.319959 1.380110 -1.716825 15 1 0 2.338513 0.000104 1.370538 16 8 0 1.789300 1.150962 -0.264407 17 8 0 1.789355 -1.150947 -0.264284 18 6 0 -2.098519 0.776228 -0.574669 19 1 0 -3.076851 1.135416 -0.216376 20 1 0 -2.001537 1.169606 -1.597672 21 6 0 -2.098416 -0.776208 -0.574825 22 1 0 -2.000996 -1.169371 -1.597872 23 1 0 -3.076841 -1.135601 -0.216995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409279 0.000000 3 C 2.399949 1.385882 0.000000 4 C 1.385887 2.399938 2.724125 0.000000 5 H 1.087031 2.168044 3.381007 2.151620 0.000000 6 H 2.168040 1.087031 2.151609 3.381005 2.496859 7 H 3.386677 2.144929 1.088829 3.803019 4.278060 8 H 2.144944 3.386680 3.803020 1.088830 2.476338 9 C 3.399003 3.399123 3.731785 3.731628 3.536220 10 C 3.118242 2.787221 2.239323 2.965368 3.890249 11 C 2.787156 3.118270 2.965397 2.239204 3.416165 12 H 4.476738 4.476858 4.740286 4.740124 4.527998 13 H 3.944094 3.415517 2.448915 3.676532 4.823969 14 H 3.415508 3.944116 3.676519 2.448855 4.047048 15 H 3.079063 3.079197 3.783019 3.782858 2.959466 16 O 3.040471 3.533991 3.824137 2.890066 3.232321 17 O 3.533893 3.040555 2.890233 3.824041 4.024312 18 C 2.515739 2.918328 2.553108 1.513061 3.485940 19 H 2.989942 3.484196 3.272704 2.127191 3.837137 20 H 3.395827 3.850742 3.323415 2.161631 4.300513 21 C 2.918414 2.515792 1.513060 2.553116 4.003564 22 H 3.850617 3.395774 2.161615 3.323173 4.932915 23 H 3.484657 2.990269 2.127227 3.272997 4.516370 6 7 8 9 10 6 H 0.000000 7 H 2.476306 0.000000 8 H 4.278081 4.874008 0.000000 9 C 3.536471 4.120577 4.120336 0.000000 10 C 3.416267 2.627491 3.696592 2.270680 0.000000 11 C 3.890351 3.696660 2.627338 2.270679 1.387306 12 H 4.528258 5.015103 5.014841 1.098375 3.049328 13 H 4.047063 2.527970 4.454753 3.223047 1.077929 14 H 4.824057 4.454764 2.527892 3.223038 2.234160 15 H 2.959757 4.192723 4.192482 1.096828 2.950932 16 O 4.024528 4.500880 3.006148 1.430051 2.267121 17 O 3.232481 3.006406 4.500725 1.430056 1.395129 18 C 4.003471 3.531746 2.215087 4.684452 3.160803 19 H 4.515839 4.218348 2.593646 5.655834 4.238175 20 H 4.933064 4.200536 2.498559 4.962916 3.320160 21 C 3.485987 2.215080 3.531732 4.684396 2.799299 22 H 4.300484 2.498644 4.200227 4.962478 2.788392 23 H 3.837442 2.593529 4.218630 5.655938 3.848467 11 12 13 14 15 11 C 0.000000 12 H 3.049335 0.000000 13 H 2.234179 3.846541 0.000000 14 H 1.077928 3.846533 2.760447 0.000000 15 H 2.950927 1.821325 3.938377 3.938374 0.000000 16 O 1.395133 2.068933 3.267312 2.078699 2.073440 17 O 2.267122 2.068938 2.078701 3.267300 2.073436 18 C 2.799384 5.671170 3.435741 2.741938 4.906470 19 H 3.848550 6.670180 4.485387 3.721496 5.756161 20 H 2.788865 5.830740 3.450511 2.334063 5.386468 21 C 3.160594 5.671099 2.741836 3.435463 4.906469 22 H 3.319516 5.830263 2.333616 3.449758 5.386137 23 H 4.238053 6.670241 3.721244 4.485147 5.756400 16 17 18 19 20 16 O 0.000000 17 O 2.301909 0.000000 18 C 3.918140 4.350391 0.000000 19 H 4.866413 5.376775 1.102054 0.000000 20 H 4.018505 4.640447 1.100312 1.750842 0.000000 21 C 4.350250 3.918116 1.552436 2.177183 2.200407 22 H 4.639872 4.018153 2.200412 2.894485 2.338978 23 H 5.376797 4.866450 2.177185 2.271017 2.894223 21 22 23 21 C 0.000000 22 H 1.100316 0.000000 23 H 1.102053 1.750831 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.700194 -0.704658 1.465542 2 6 0 0.700303 0.704621 1.465581 3 6 0 1.042356 1.362061 0.294495 4 6 0 1.042212 -1.362064 0.294422 5 1 0 0.246788 -1.248439 2.290382 6 1 0 0.247026 1.248420 2.290481 7 1 0 0.888423 2.437013 0.214921 8 1 0 0.888179 -2.436996 0.214761 9 6 0 -2.431554 -0.000034 0.348008 10 6 0 -0.698730 0.693712 -0.945060 11 6 0 -0.698692 -0.693594 -0.945108 12 1 0 -3.492067 -0.000037 0.062104 13 1 0 -0.368071 1.380332 -1.707391 14 1 0 -0.368028 -1.380114 -1.707525 15 1 0 -2.297031 -0.000078 1.436555 16 8 0 -1.795030 -1.150948 -0.213490 17 8 0 -1.795064 1.150961 -0.213377 18 6 0 2.082272 -0.776245 -0.635333 19 1 0 3.070492 -1.135439 -0.305296 20 1 0 1.955934 -1.169627 -1.655125 21 6 0 2.082177 0.776190 -0.635494 22 1 0 1.955404 1.169350 -1.655321 23 1 0 3.070482 1.135578 -0.305925 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9376387 1.0404502 0.9659794 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 653.9166325732 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= 1.04D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\ex2\hopefully correct\endo b3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999904 0.000002 -0.013855 0.000003 Ang= 1.59 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) = -500.489121887 A.U. after 13 cycles NFock= 13 Conv=0.32D-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 -0.002930518 -0.004708940 0.004933504 2 6 -0.002929559 0.004711697 0.004934186 3 6 0.004617169 0.000729104 -0.006806803 4 6 0.004617063 -0.000730833 -0.006804309 5 1 0.000907710 0.000056677 -0.000292240 6 1 0.000908489 -0.000057274 -0.000293321 7 1 -0.000904551 -0.000172529 0.001926063 8 1 -0.000904442 0.000171698 0.001927733 9 6 -0.005963883 -0.000000469 -0.006587336 10 6 0.000440087 -0.006640430 0.006957556 11 6 0.000434676 0.006639233 0.006954229 12 1 0.000466429 0.000000070 0.002491116 13 1 0.000159660 0.002436674 -0.004635342 14 1 0.000159624 -0.002435974 -0.004637068 15 1 0.002965370 0.000000159 -0.000671016 16 8 0.001791356 -0.004430484 -0.000188365 17 8 0.001786576 0.004431997 -0.000189248 18 6 -0.004722961 0.002881150 0.000219278 19 1 0.001479838 -0.000606968 -0.001112963 20 1 0.000433317 0.000035439 0.001383612 21 6 -0.004722919 -0.002881643 0.000217246 22 1 0.000431438 -0.000036110 0.001384387 23 1 0.001480031 0.000607758 -0.001110901 ------------------------------------------------------------------- Cartesian Forces: Max 0.006957556 RMS 0.003210560 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003890033 RMS 0.001175096 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.04019 0.00021 0.00190 0.00250 0.00411 Eigenvalues --- 0.01344 0.01406 0.01498 0.01585 0.02297 Eigenvalues --- 0.02372 0.02529 0.02883 0.03275 0.03486 Eigenvalues --- 0.03606 0.04080 0.04366 0.04644 0.05189 Eigenvalues --- 0.05192 0.05489 0.07203 0.07278 0.07504 Eigenvalues --- 0.07638 0.07910 0.08526 0.09237 0.09514 Eigenvalues --- 0.09551 0.10089 0.10656 0.10976 0.11814 Eigenvalues --- 0.11889 0.12698 0.14576 0.18650 0.19102 Eigenvalues --- 0.23559 0.25517 0.25893 0.26144 0.28658 Eigenvalues --- 0.29813 0.29991 0.30415 0.31514 0.31910 Eigenvalues --- 0.32137 0.32741 0.33971 0.35271 0.35274 Eigenvalues --- 0.35974 0.36065 0.37513 0.38793 0.39129 Eigenvalues --- 0.41542 0.41744 0.43864 Eigenvectors required to have negative eigenvalues: R10 R7 D66 D64 D73 1 -0.55906 -0.55902 -0.17958 0.17957 0.14573 D70 R16 D7 D13 D10 1 -0.14572 0.12719 0.11963 -0.11961 0.11607 RFO step: Lambda0=5.915010277D-04 Lambda=-2.36972334D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03505549 RMS(Int)= 0.00048812 Iteration 2 RMS(Cart)= 0.00053739 RMS(Int)= 0.00009792 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00009792 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66315 -0.00349 0.00000 0.00357 0.00347 2.66662 R2 2.61895 0.00389 0.00000 -0.00450 -0.00455 2.61439 R3 2.05419 0.00021 0.00000 0.00081 0.00081 2.05500 R4 2.61894 0.00389 0.00000 -0.00450 -0.00455 2.61439 R5 2.05419 0.00021 0.00000 0.00080 0.00080 2.05500 R6 2.05759 -0.00010 0.00000 -0.00004 -0.00004 2.05755 R7 4.23171 0.00085 0.00000 0.11063 0.11067 4.34237 R8 2.85927 0.00122 0.00000 0.00297 0.00296 2.86223 R9 2.05759 -0.00011 0.00000 -0.00004 -0.00004 2.05755 R10 4.23148 0.00085 0.00000 0.11066 0.11070 4.34218 R11 2.85927 0.00122 0.00000 0.00297 0.00297 2.86224 R12 2.07563 -0.00027 0.00000 0.00265 0.00265 2.07828 R13 2.07270 -0.00095 0.00000 0.00072 0.00072 2.07343 R14 2.70241 -0.00359 0.00000 -0.01189 -0.01185 2.69056 R15 2.70241 -0.00359 0.00000 -0.01189 -0.01185 2.69057 R16 2.62163 0.00190 0.00000 -0.00997 -0.00990 2.61172 R17 2.03699 0.00163 0.00000 0.00459 0.00459 2.04158 R18 2.63641 -0.00146 0.00000 -0.01139 -0.01141 2.62500 R19 2.03699 0.00163 0.00000 0.00460 0.00460 2.04158 R20 2.63642 -0.00146 0.00000 -0.01138 -0.01140 2.62502 R21 2.08258 -0.00187 0.00000 -0.00629 -0.00629 2.07629 R22 2.07929 -0.00123 0.00000 -0.00383 -0.00383 2.07546 R23 2.93368 0.00109 0.00000 0.01024 0.01023 2.94390 R24 2.07930 -0.00124 0.00000 -0.00383 -0.00383 2.07546 R25 2.08258 -0.00187 0.00000 -0.00629 -0.00629 2.07629 A1 2.06503 -0.00011 0.00000 0.00318 0.00312 2.06815 A2 2.09469 0.00005 0.00000 -0.00333 -0.00352 2.09118 A3 2.10233 -0.00008 0.00000 -0.00572 -0.00589 2.09644 A4 2.06506 -0.00011 0.00000 0.00317 0.00311 2.06817 A5 2.09468 0.00005 0.00000 -0.00332 -0.00351 2.09117 A6 2.10231 -0.00008 0.00000 -0.00573 -0.00589 2.09642 A7 2.08886 -0.00032 0.00000 -0.00969 -0.00979 2.07907 A8 1.70547 0.00112 0.00000 0.00242 0.00245 1.70792 A9 2.10054 -0.00011 0.00000 0.00309 0.00315 2.10369 A10 1.71558 0.00007 0.00000 0.01322 0.01331 1.72889 A11 2.02029 -0.00020 0.00000 0.00407 0.00411 2.02440 A12 1.64941 0.00032 0.00000 -0.00909 -0.00917 1.64024 A13 2.08888 -0.00032 0.00000 -0.00970 -0.00980 2.07908 A14 1.70550 0.00112 0.00000 0.00243 0.00246 1.70796 A15 2.10046 -0.00011 0.00000 0.00311 0.00317 2.10363 A16 1.71554 0.00007 0.00000 0.01322 0.01331 1.72884 A17 2.02030 -0.00020 0.00000 0.00407 0.00411 2.02441 A18 1.64956 0.00032 0.00000 -0.00914 -0.00922 1.64034 A19 1.95708 -0.00267 0.00000 -0.03497 -0.03496 1.92212 A20 1.90451 0.00032 0.00000 0.00997 0.00991 1.91442 A21 1.90451 0.00032 0.00000 0.00997 0.00991 1.91442 A22 1.91246 0.00062 0.00000 0.00442 0.00446 1.91692 A23 1.91245 0.00062 0.00000 0.00442 0.00446 1.91691 A24 1.87079 0.00096 0.00000 0.00815 0.00776 1.87854 A25 1.87387 -0.00034 0.00000 -0.00521 -0.00514 1.86874 A26 1.53364 0.00094 0.00000 0.01024 0.00987 1.54352 A27 1.79554 0.00236 0.00000 0.01205 0.01204 1.80759 A28 2.26133 -0.00151 0.00000 -0.03791 -0.03787 2.22346 A29 1.90476 -0.00104 0.00000 0.00228 0.00215 1.90691 A30 1.98580 0.00117 0.00000 0.02803 0.02797 2.01377 A31 1.87395 -0.00034 0.00000 -0.00523 -0.00516 1.86879 A32 1.53369 0.00095 0.00000 0.01025 0.00989 1.54358 A33 1.79548 0.00236 0.00000 0.01205 0.01205 1.80753 A34 2.26130 -0.00151 0.00000 -0.03790 -0.03786 2.22344 A35 1.90475 -0.00104 0.00000 0.00228 0.00215 1.90690 A36 1.98579 0.00117 0.00000 0.02802 0.02796 2.01375 A37 1.86696 0.00056 0.00000 -0.00232 -0.00277 1.86419 A38 1.86696 0.00056 0.00000 -0.00232 -0.00277 1.86419 A39 1.88196 0.00060 0.00000 0.00301 0.00304 1.88500 A40 1.93068 -0.00058 0.00000 -0.00580 -0.00577 1.92491 A41 1.96838 -0.00044 0.00000 0.00026 0.00018 1.96857 A42 1.83796 -0.00014 0.00000 0.00029 0.00028 1.83824 A43 1.90288 0.00005 0.00000 0.00062 0.00065 1.90354 A44 1.93630 0.00054 0.00000 0.00177 0.00177 1.93807 A45 1.96838 -0.00044 0.00000 0.00027 0.00018 1.96856 A46 1.93066 -0.00058 0.00000 -0.00579 -0.00576 1.92489 A47 1.88201 0.00060 0.00000 0.00300 0.00302 1.88504 A48 1.93630 0.00054 0.00000 0.00177 0.00178 1.93808 A49 1.90289 0.00005 0.00000 0.00062 0.00065 1.90354 A50 1.83794 -0.00014 0.00000 0.00029 0.00028 1.83822 D1 0.00005 0.00000 0.00000 -0.00001 -0.00001 0.00004 D2 2.92328 -0.00073 0.00000 -0.03064 -0.03070 2.89258 D3 -2.92317 0.00073 0.00000 0.03061 0.03067 -2.89250 D4 0.00006 0.00000 0.00000 -0.00002 -0.00002 0.00004 D5 -2.96079 -0.00040 0.00000 -0.01786 -0.01779 -2.97857 D6 -1.14269 0.00029 0.00000 -0.00342 -0.00334 -1.14603 D7 0.60031 0.00134 0.00000 -0.01199 -0.01198 0.58834 D8 -0.03856 -0.00112 0.00000 -0.04830 -0.04825 -0.08681 D9 1.77954 -0.00043 0.00000 -0.03386 -0.03380 1.74574 D10 -2.76064 0.00062 0.00000 -0.04243 -0.04244 -2.80308 D11 2.96073 0.00040 0.00000 0.01787 0.01780 2.97853 D12 1.14260 -0.00029 0.00000 0.00344 0.00336 1.14596 D13 -0.60022 -0.00134 0.00000 0.01196 0.01195 -0.58827 D14 0.03850 0.00112 0.00000 0.04832 0.04828 0.08677 D15 -1.77964 0.00043 0.00000 0.03389 0.03383 -1.74581 D16 2.76073 -0.00062 0.00000 0.04241 0.04242 2.80315 D17 -0.99571 0.00027 0.00000 0.00271 0.00268 -0.99303 D18 3.00091 0.00161 0.00000 0.04057 0.04056 3.04147 D19 1.01271 0.00004 0.00000 0.00864 0.00847 1.02118 D20 -3.11894 0.00030 0.00000 0.00889 0.00887 -3.11007 D21 0.87767 0.00164 0.00000 0.04674 0.04675 0.92443 D22 -1.11052 0.00007 0.00000 0.01482 0.01466 -1.09586 D23 1.12449 0.00043 0.00000 0.00442 0.00443 1.12893 D24 -1.16208 0.00176 0.00000 0.04228 0.04232 -1.11976 D25 3.13291 0.00020 0.00000 0.01035 0.01023 -3.14004 D26 0.56938 0.00117 0.00000 -0.01216 -0.01214 0.55724 D27 2.74935 0.00111 0.00000 -0.01411 -0.01411 2.73524 D28 -1.53257 0.00098 0.00000 -0.01513 -0.01512 -1.54769 D29 -2.97584 -0.00053 0.00000 -0.02102 -0.02102 -2.99686 D30 -0.79587 -0.00059 0.00000 -0.02297 -0.02299 -0.81886 D31 1.20540 -0.00072 0.00000 -0.02399 -0.02400 1.18140 D32 -1.20502 -0.00033 0.00000 -0.01005 -0.01000 -1.21501 D33 0.97495 -0.00039 0.00000 -0.01200 -0.01197 0.96298 D34 2.97622 -0.00052 0.00000 -0.01301 -0.01298 2.96324 D35 0.99561 -0.00028 0.00000 -0.00276 -0.00273 0.99288 D36 -3.00101 -0.00161 0.00000 -0.04061 -0.04060 -3.04161 D37 -1.01281 -0.00004 0.00000 -0.00869 -0.00851 -1.02133 D38 3.11885 -0.00031 0.00000 -0.00894 -0.00892 3.10993 D39 -0.87776 -0.00164 0.00000 -0.04679 -0.04680 -0.92456 D40 1.11044 -0.00007 0.00000 -0.01487 -0.01471 1.09573 D41 -1.12455 -0.00043 0.00000 -0.00449 -0.00450 -1.12905 D42 1.16202 -0.00176 0.00000 -0.04233 -0.04237 1.11965 D43 -3.13297 -0.00020 0.00000 -0.01041 -0.01029 3.13993 D44 1.53201 -0.00098 0.00000 0.01526 0.01526 1.54727 D45 -2.74989 -0.00111 0.00000 0.01425 0.01425 -2.73565 D46 -0.56990 -0.00117 0.00000 0.01229 0.01227 -0.55764 D47 -1.20581 0.00072 0.00000 0.02409 0.02410 -1.18171 D48 0.79547 0.00059 0.00000 0.02307 0.02309 0.81856 D49 2.97546 0.00053 0.00000 0.02112 0.02111 2.99657 D50 -2.97665 0.00052 0.00000 0.01314 0.01311 -2.96355 D51 -0.97538 0.00039 0.00000 0.01213 0.01210 -0.96328 D52 1.20461 0.00033 0.00000 0.01017 0.01012 1.21473 D53 2.19292 0.00124 0.00000 -0.02875 -0.02872 2.16421 D54 -1.94129 -0.00147 0.00000 -0.06286 -0.06284 -2.00414 D55 0.13269 0.00015 0.00000 -0.05045 -0.05045 0.08224 D56 -2.19290 -0.00124 0.00000 0.02877 0.02873 -2.16418 D57 1.94132 0.00147 0.00000 0.06287 0.06286 2.00417 D58 -0.13267 -0.00015 0.00000 0.05046 0.05046 -0.08221 D59 0.00007 0.00000 0.00000 0.00003 0.00002 0.00009 D60 -1.78027 -0.00026 0.00000 0.00934 0.00929 -1.77098 D61 1.93444 0.00208 0.00000 0.01247 0.01243 1.94687 D62 1.78028 0.00026 0.00000 -0.00928 -0.00923 1.77105 D63 -0.00005 0.00000 0.00000 0.00003 0.00003 -0.00003 D64 -2.56853 0.00234 0.00000 0.00316 0.00317 -2.56536 D65 -1.93434 -0.00208 0.00000 -0.01242 -0.01238 -1.94673 D66 2.56851 -0.00234 0.00000 -0.00311 -0.00312 2.56538 D67 0.00003 0.00000 0.00000 0.00002 0.00002 0.00005 D68 -1.90283 -0.00032 0.00000 -0.03274 -0.03271 -1.93554 D69 0.08318 0.00001 0.00000 -0.03194 -0.03183 0.05134 D70 2.75044 -0.00275 0.00000 -0.05686 -0.05712 2.69332 D71 1.90283 0.00032 0.00000 0.03269 0.03266 1.93549 D72 -0.08323 -0.00001 0.00000 0.03191 0.03180 -0.05143 D73 -2.75041 0.00275 0.00000 0.05681 0.05708 -2.69333 D74 0.00034 0.00000 0.00000 -0.00008 -0.00008 0.00026 D75 -2.17655 0.00067 0.00000 0.00600 0.00602 -2.17053 D76 2.09028 0.00050 0.00000 0.00428 0.00428 2.09457 D77 -2.08955 -0.00050 0.00000 -0.00446 -0.00447 -2.09402 D78 2.01675 0.00017 0.00000 0.00162 0.00163 2.01838 D79 0.00040 0.00000 0.00000 -0.00010 -0.00010 0.00030 D80 2.17727 -0.00068 0.00000 -0.00618 -0.00620 2.17107 D81 0.00038 0.00000 0.00000 -0.00010 -0.00010 0.00028 D82 -2.01597 -0.00017 0.00000 -0.00182 -0.00183 -2.01780 Item Value Threshold Converged? Maximum Force 0.003890 0.000450 NO RMS Force 0.001175 0.000300 NO Maximum Displacement 0.217528 0.001800 NO RMS Displacement 0.035030 0.001200 NO Predicted change in Energy=-9.741070D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.705902 0.705559 1.509642 2 6 0 -0.705992 -0.705555 1.509672 3 6 0 -1.065661 -1.365642 0.348238 4 6 0 -1.065540 1.365618 0.348180 5 1 0 -0.213214 1.246239 2.314307 6 1 0 -0.213402 -1.246260 2.314381 7 1 0 -0.923522 -2.443307 0.285499 8 1 0 -0.923309 2.443267 0.285377 9 6 0 2.486523 0.000077 0.242073 10 6 0 0.701492 -0.691086 -0.956531 11 6 0 0.701437 0.690978 -0.956601 12 1 0 3.530009 0.000073 -0.105275 13 1 0 0.339178 -1.347246 -1.734579 14 1 0 0.339085 1.347012 -1.734738 15 1 0 2.453624 0.000152 1.338789 16 8 0 1.813364 1.149201 -0.261442 17 8 0 1.813409 -1.149154 -0.261271 18 6 0 -2.110436 0.778935 -0.578157 19 1 0 -3.095531 1.137752 -0.249463 20 1 0 -1.982376 1.173383 -1.595133 21 6 0 -2.110371 -0.778912 -0.578277 22 1 0 -1.981993 -1.173198 -1.595278 23 1 0 -3.095533 -1.137864 -0.249931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411114 0.000000 3 C 2.401699 1.383476 0.000000 4 C 1.383478 2.401687 2.731260 0.000000 5 H 1.087457 2.167895 3.378463 2.146245 0.000000 6 H 2.167893 1.087457 2.146234 3.378460 2.492499 7 H 3.385445 2.136750 1.088807 3.812087 4.270052 8 H 2.136754 3.385441 3.812086 1.088807 2.460420 9 C 3.506567 3.506690 3.807160 3.806982 3.624314 10 C 3.164393 2.839609 2.297885 3.009104 3.910025 11 C 2.839572 3.164437 3.009140 2.297781 3.441474 12 H 4.587876 4.587992 4.815707 4.815538 4.628069 13 H 3.978840 3.468330 2.512377 3.697398 4.839915 14 H 3.468352 3.978872 3.697376 2.512343 4.087782 15 H 3.241819 3.241974 3.902813 3.902604 3.101031 16 O 3.111311 3.595013 3.871037 2.950689 3.278859 17 O 3.594860 3.111334 2.950833 3.870899 4.059398 18 C 2.517340 2.921507 2.559096 1.514630 3.490583 19 H 2.998594 3.493170 3.277895 2.128371 3.859072 20 H 3.389377 3.846997 3.326215 2.157316 4.291732 21 C 2.921574 2.517379 1.514629 2.559102 4.008427 22 H 3.846903 3.389334 2.157302 3.326034 4.926166 23 H 3.493514 2.998833 2.128396 3.278114 4.535088 6 7 8 9 10 6 H 0.000000 7 H 2.460397 0.000000 8 H 4.270063 4.886574 0.000000 9 C 3.624557 4.195285 4.194997 0.000000 10 C 3.441528 2.693248 3.742524 2.258472 0.000000 11 C 3.910134 3.742598 2.693107 2.258472 1.382064 12 H 4.628305 5.094776 5.094491 1.099779 3.033619 13 H 4.087740 2.622304 4.476838 3.214579 1.080359 14 H 4.840008 4.476835 2.622266 3.214577 2.211513 15 H 3.101346 4.299421 4.299089 1.097209 2.969220 16 O 4.059664 4.549263 3.076198 1.423781 2.259660 17 O 3.278929 3.076456 4.549059 1.423787 1.389090 18 C 4.008357 3.540834 2.219225 4.734070 3.195476 19 H 4.534697 4.222297 2.590168 5.717975 4.273404 20 H 4.926281 4.211698 2.504106 4.972226 3.329746 21 C 3.490613 2.219219 3.540826 4.734050 2.838550 22 H 4.291700 2.504169 4.211472 4.971928 2.800272 23 H 3.859291 2.590077 4.222513 5.718070 3.887968 11 12 13 14 15 11 C 0.000000 12 H 3.033632 0.000000 13 H 2.211523 3.827701 0.000000 14 H 1.080360 3.827713 2.694258 0.000000 15 H 2.969211 1.801091 3.966352 3.966343 0.000000 16 O 1.389100 2.071654 3.252015 2.093617 2.071469 17 O 2.259657 2.071659 2.093617 3.252012 2.071466 18 C 2.838588 5.713568 3.443627 2.767769 5.011170 19 H 3.888009 6.724052 4.491994 3.747856 5.883009 20 H 2.800587 5.829470 3.429669 2.332128 5.446326 21 C 3.195304 5.713531 2.767730 3.443369 5.011201 22 H 3.329242 5.829137 2.331852 3.429039 5.446117 23 H 4.273292 6.724108 3.747701 4.491756 5.883218 16 17 18 19 20 16 O 0.000000 17 O 2.298354 0.000000 18 C 3.953936 4.383435 0.000000 19 H 4.908923 5.415512 1.098728 0.000000 20 H 4.023303 4.645574 1.098285 1.746772 0.000000 21 C 4.383344 3.953938 1.557847 2.179967 2.204957 22 H 4.645147 4.023087 2.204962 2.896839 2.346581 23 H 5.415540 4.908968 2.179970 2.275616 2.896645 21 22 23 21 C 0.000000 22 H 1.098287 0.000000 23 H 1.098727 1.746763 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.771812 -0.705497 1.471806 2 6 0 0.771930 0.705617 1.471762 3 6 0 1.079838 1.365639 0.295509 4 6 0 1.079663 -1.365621 0.295594 5 1 0 0.315223 -1.246127 2.297523 6 1 0 0.315461 1.246372 2.297464 7 1 0 0.935081 2.443304 0.239071 8 1 0 0.934771 -2.443270 0.239203 9 6 0 -2.473589 -0.000011 0.346786 10 6 0 -0.743362 0.691056 -0.929708 11 6 0 -0.743336 -0.691008 -0.929711 12 1 0 -3.531430 -0.000002 0.045977 13 1 0 -0.415838 1.347170 -1.723066 14 1 0 -0.415803 -1.347088 -1.723095 15 1 0 -2.392166 -0.000032 1.440970 16 8 0 -1.823404 -1.149173 -0.185981 17 8 0 -1.823398 1.149181 -0.185924 18 6 0 2.082533 -0.779006 -0.676126 19 1 0 3.081208 -1.137827 -0.391350 20 1 0 1.909566 -1.173501 -1.686416 21 6 0 2.082492 0.778841 -0.676321 22 1 0 1.909221 1.173080 -1.686661 23 1 0 3.081232 1.137789 -0.391932 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9281997 1.0116648 0.9432020 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 650.1576053870 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= 1.10D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\ex2\hopefully correct\endo b3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999964 0.000023 -0.008544 0.000005 Ang= 0.98 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) = -500.490149133 A.U. after 12 cycles NFock= 12 Conv=0.98D-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 -0.000393908 -0.000459431 0.000594461 2 6 -0.000393620 0.000458835 0.000594291 3 6 0.000536587 0.000003528 -0.000934858 4 6 0.000536497 -0.000003214 -0.000934438 5 1 -0.000031468 -0.000000567 0.000052924 6 1 -0.000031171 0.000000530 0.000052767 7 1 -0.000219867 -0.000046222 0.000260569 8 1 -0.000220166 0.000046365 0.000261074 9 6 0.000492555 -0.000000031 0.000082537 10 6 -0.000667468 -0.001225255 0.000489886 11 6 -0.000667625 0.001225686 0.000488897 12 1 0.000063412 0.000000026 -0.000240871 13 1 0.000239538 0.000254708 -0.000523887 14 1 0.000239761 -0.000255099 -0.000524387 15 1 0.000191662 -0.000000047 -0.000208479 16 8 0.000623895 -0.000157086 0.000094528 17 8 0.000623566 0.000157268 0.000094610 18 6 -0.000501578 0.000109496 0.000202417 19 1 -0.000050163 0.000021986 -0.000075434 20 1 0.000090955 -0.000019582 0.000022750 21 6 -0.000501514 -0.000109572 0.000202556 22 1 0.000090152 0.000019268 0.000022687 23 1 -0.000050031 -0.000021591 -0.000074598 ------------------------------------------------------------------- Cartesian Forces: Max 0.001225686 RMS 0.000400280 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000850944 RMS 0.000235614 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.03882 0.00021 0.00190 0.00245 0.00411 Eigenvalues --- 0.01344 0.01428 0.01498 0.01597 0.02296 Eigenvalues --- 0.02371 0.02528 0.02840 0.03203 0.03485 Eigenvalues --- 0.03606 0.04080 0.04360 0.04643 0.05189 Eigenvalues --- 0.05191 0.05463 0.07199 0.07241 0.07504 Eigenvalues --- 0.07568 0.07930 0.08524 0.09196 0.09510 Eigenvalues --- 0.09513 0.10062 0.10656 0.10971 0.11802 Eigenvalues --- 0.11866 0.12690 0.14570 0.18643 0.19024 Eigenvalues --- 0.23548 0.25512 0.25892 0.26124 0.28657 Eigenvalues --- 0.29806 0.29978 0.30415 0.31514 0.31908 Eigenvalues --- 0.32085 0.32739 0.33968 0.35271 0.35274 Eigenvalues --- 0.35973 0.36064 0.37504 0.38793 0.39114 Eigenvalues --- 0.41537 0.41738 0.43849 Eigenvectors required to have negative eigenvalues: R10 R7 D64 D66 D70 1 -0.56211 -0.56207 0.17460 -0.17459 -0.15433 D73 R16 D7 D13 D26 1 0.15432 0.12449 0.11764 -0.11763 0.11195 RFO step: Lambda0=7.341372277D-06 Lambda=-1.89289409D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02395306 RMS(Int)= 0.00047449 Iteration 2 RMS(Cart)= 0.00056874 RMS(Int)= 0.00011871 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00011871 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66662 -0.00030 0.00000 0.00076 0.00071 2.66733 R2 2.61439 0.00051 0.00000 -0.00037 -0.00040 2.61400 R3 2.05500 0.00002 0.00000 0.00001 0.00001 2.05501 R4 2.61439 0.00051 0.00000 -0.00035 -0.00038 2.61401 R5 2.05500 0.00002 0.00000 0.00001 0.00001 2.05501 R6 2.05755 0.00000 0.00000 0.00014 0.00014 2.05769 R7 4.34237 0.00050 0.00000 0.02109 0.02109 4.36346 R8 2.86223 0.00019 0.00000 0.00064 0.00067 2.86291 R9 2.05755 0.00000 0.00000 0.00014 0.00014 2.05769 R10 4.34218 0.00051 0.00000 0.02157 0.02157 4.36374 R11 2.86224 0.00019 0.00000 0.00063 0.00065 2.86289 R12 2.07828 0.00014 0.00000 0.00205 0.00205 2.08033 R13 2.07343 -0.00021 0.00000 -0.00029 -0.00029 2.07314 R14 2.69056 0.00007 0.00000 0.00000 -0.00002 2.69054 R15 2.69057 0.00007 0.00000 -0.00004 -0.00005 2.69051 R16 2.61172 0.00085 0.00000 0.00047 0.00047 2.61219 R17 2.04158 0.00014 0.00000 0.00089 0.00089 2.04247 R18 2.62500 0.00072 0.00000 0.00078 0.00078 2.62578 R19 2.04158 0.00014 0.00000 0.00088 0.00088 2.04246 R20 2.62502 0.00072 0.00000 0.00072 0.00072 2.62574 R21 2.07629 0.00003 0.00000 0.00013 0.00013 2.07642 R22 2.07546 -0.00002 0.00000 0.00006 0.00006 2.07552 R23 2.94390 0.00000 0.00000 0.00065 0.00072 2.94462 R24 2.07546 -0.00002 0.00000 0.00005 0.00005 2.07552 R25 2.07629 0.00003 0.00000 0.00013 0.00013 2.07642 A1 2.06815 0.00000 0.00000 0.00067 0.00069 2.06884 A2 2.09118 -0.00003 0.00000 -0.00047 -0.00048 2.09069 A3 2.09644 0.00003 0.00000 0.00034 0.00033 2.09676 A4 2.06817 0.00000 0.00000 0.00063 0.00065 2.06882 A5 2.09117 -0.00003 0.00000 -0.00046 -0.00047 2.09070 A6 2.09642 0.00003 0.00000 0.00036 0.00035 2.09677 A7 2.07907 -0.00001 0.00000 -0.00176 -0.00179 2.07728 A8 1.70792 0.00034 0.00000 -0.00019 -0.00016 1.70776 A9 2.10369 -0.00013 0.00000 0.00018 0.00017 2.10386 A10 1.72889 -0.00001 0.00000 0.00566 0.00567 1.73456 A11 2.02440 0.00000 0.00000 -0.00024 -0.00020 2.02420 A12 1.64024 -0.00002 0.00000 -0.00092 -0.00097 1.63927 A13 2.07908 -0.00001 0.00000 -0.00176 -0.00179 2.07729 A14 1.70796 0.00034 0.00000 -0.00031 -0.00028 1.70769 A15 2.10363 -0.00013 0.00000 0.00028 0.00027 2.10390 A16 1.72884 -0.00001 0.00000 0.00570 0.00571 1.73455 A17 2.02441 0.00000 0.00000 -0.00023 -0.00020 2.02421 A18 1.64034 -0.00002 0.00000 -0.00109 -0.00114 1.63920 A19 1.92212 0.00001 0.00000 0.00022 0.00021 1.92233 A20 1.91442 -0.00002 0.00000 0.00093 0.00108 1.91551 A21 1.91442 -0.00002 0.00000 0.00093 0.00108 1.91551 A22 1.91692 0.00009 0.00000 -0.00182 -0.00165 1.91527 A23 1.91691 0.00009 0.00000 -0.00178 -0.00162 1.91529 A24 1.87854 -0.00015 0.00000 0.00154 0.00090 1.87945 A25 1.86874 -0.00012 0.00000 -0.00109 -0.00108 1.86766 A26 1.54352 -0.00001 0.00000 0.00370 0.00367 1.54719 A27 1.80759 0.00078 0.00000 0.00152 0.00164 1.80922 A28 2.22346 -0.00006 0.00000 -0.00604 -0.00597 2.21748 A29 1.90691 -0.00029 0.00000 0.00028 0.00007 1.90697 A30 2.01377 0.00004 0.00000 0.00356 0.00366 2.01743 A31 1.86879 -0.00012 0.00000 -0.00122 -0.00121 1.86758 A32 1.54358 -0.00001 0.00000 0.00354 0.00351 1.54709 A33 1.80753 0.00078 0.00000 0.00154 0.00167 1.80920 A34 2.22344 -0.00006 0.00000 -0.00596 -0.00590 2.21754 A35 1.90690 -0.00029 0.00000 0.00031 0.00010 1.90700 A36 2.01375 0.00004 0.00000 0.00360 0.00371 2.01746 A37 1.86419 0.00037 0.00000 0.00224 0.00142 1.86561 A38 1.86419 0.00037 0.00000 0.00224 0.00142 1.86561 A39 1.88500 0.00007 0.00000 0.00085 0.00085 1.88585 A40 1.92491 -0.00007 0.00000 -0.00137 -0.00137 1.92355 A41 1.96857 0.00000 0.00000 0.00042 0.00041 1.96898 A42 1.83824 0.00000 0.00000 -0.00005 -0.00005 1.83819 A43 1.90354 -0.00002 0.00000 0.00127 0.00126 1.90480 A44 1.93807 0.00002 0.00000 -0.00105 -0.00104 1.93703 A45 1.96856 0.00000 0.00000 0.00043 0.00042 1.96898 A46 1.92489 -0.00007 0.00000 -0.00135 -0.00135 1.92355 A47 1.88504 0.00007 0.00000 0.00079 0.00080 1.88583 A48 1.93808 0.00002 0.00000 -0.00106 -0.00105 1.93702 A49 1.90354 -0.00002 0.00000 0.00127 0.00127 1.90481 A50 1.83822 0.00000 0.00000 -0.00002 -0.00002 1.83820 D1 0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00003 D2 2.89258 -0.00002 0.00000 0.00244 0.00242 2.89500 D3 -2.89250 0.00002 0.00000 -0.00247 -0.00246 -2.89495 D4 0.00004 0.00000 0.00000 -0.00003 -0.00003 0.00001 D5 -2.97857 -0.00011 0.00000 -0.00729 -0.00727 -2.98584 D6 -1.14603 0.00008 0.00000 -0.00126 -0.00122 -1.14725 D7 0.58834 0.00023 0.00000 -0.00268 -0.00268 0.58566 D8 -0.08681 -0.00014 0.00000 -0.00494 -0.00493 -0.09174 D9 1.74574 0.00005 0.00000 0.00109 0.00112 1.74686 D10 -2.80308 0.00020 0.00000 -0.00033 -0.00034 -2.80342 D11 2.97853 0.00011 0.00000 0.00739 0.00737 2.98590 D12 1.14596 -0.00008 0.00000 0.00133 0.00130 1.14725 D13 -0.58827 -0.00023 0.00000 0.00250 0.00250 -0.58577 D14 0.08677 0.00014 0.00000 0.00506 0.00505 0.09182 D15 -1.74581 -0.00005 0.00000 -0.00100 -0.00102 -1.74683 D16 2.80315 -0.00020 0.00000 0.00017 0.00018 2.80333 D17 -0.99303 0.00011 0.00000 0.00029 0.00033 -0.99269 D18 3.04147 0.00020 0.00000 0.00559 0.00557 3.04705 D19 1.02118 0.00009 0.00000 0.00085 0.00070 1.02189 D20 -3.11007 0.00003 0.00000 0.00072 0.00077 -3.10930 D21 0.92443 0.00012 0.00000 0.00602 0.00602 0.93044 D22 -1.09586 0.00001 0.00000 0.00127 0.00115 -1.09472 D23 1.12893 0.00003 0.00000 0.00026 0.00028 1.12921 D24 -1.11976 0.00012 0.00000 0.00555 0.00552 -1.11423 D25 -3.14004 0.00001 0.00000 0.00081 0.00065 -3.13939 D26 0.55724 0.00022 0.00000 -0.00223 -0.00224 0.55500 D27 2.73524 0.00020 0.00000 -0.00435 -0.00435 2.73090 D28 -1.54769 0.00020 0.00000 -0.00464 -0.00464 -1.55232 D29 -2.99686 -0.00011 0.00000 -0.00733 -0.00734 -3.00420 D30 -0.81886 -0.00014 0.00000 -0.00945 -0.00945 -0.82831 D31 1.18140 -0.00013 0.00000 -0.00974 -0.00974 1.17166 D32 -1.21501 -0.00014 0.00000 -0.00148 -0.00149 -1.21650 D33 0.96298 -0.00016 0.00000 -0.00359 -0.00359 0.95939 D34 2.96324 -0.00016 0.00000 -0.00388 -0.00388 2.95936 D35 0.99288 -0.00011 0.00000 -0.00008 -0.00012 0.99276 D36 -3.04161 -0.00020 0.00000 -0.00538 -0.00537 -3.04698 D37 -1.02133 -0.00009 0.00000 -0.00063 -0.00049 -1.02181 D38 3.10993 -0.00003 0.00000 -0.00053 -0.00058 3.10935 D39 -0.92456 -0.00012 0.00000 -0.00583 -0.00583 -0.93039 D40 1.09573 -0.00001 0.00000 -0.00108 -0.00095 1.09478 D41 -1.12905 -0.00003 0.00000 -0.00009 -0.00012 -1.12917 D42 1.11965 -0.00012 0.00000 -0.00539 -0.00536 1.11428 D43 3.13993 -0.00001 0.00000 -0.00064 -0.00049 3.13945 D44 1.54727 -0.00020 0.00000 0.00525 0.00525 1.55252 D45 -2.73565 -0.00020 0.00000 0.00495 0.00495 -2.73070 D46 -0.55764 -0.00022 0.00000 0.00283 0.00283 -0.55480 D47 -1.18171 0.00013 0.00000 0.01009 0.01009 -1.17162 D48 0.81856 0.00014 0.00000 0.00978 0.00978 0.82834 D49 2.99657 0.00011 0.00000 0.00766 0.00767 3.00424 D50 -2.96355 0.00016 0.00000 0.00427 0.00428 -2.95927 D51 -0.96328 0.00016 0.00000 0.00397 0.00398 -0.95931 D52 1.21473 0.00014 0.00000 0.00185 0.00186 1.21659 D53 2.16421 -0.00022 0.00000 -0.06459 -0.06469 2.09952 D54 -2.00414 -0.00016 0.00000 -0.06488 -0.06479 -2.06892 D55 0.08224 -0.00009 0.00000 -0.06715 -0.06714 0.01510 D56 -2.16418 0.00022 0.00000 0.06451 0.06460 -2.09958 D57 2.00417 0.00016 0.00000 0.06478 0.06468 2.06885 D58 -0.08221 0.00009 0.00000 0.06706 0.06705 -0.01516 D59 0.00009 0.00000 0.00000 -0.00013 -0.00013 -0.00004 D60 -1.77098 0.00014 0.00000 -0.00107 -0.00106 -1.77204 D61 1.94687 0.00071 0.00000 0.00120 0.00124 1.94812 D62 1.77105 -0.00014 0.00000 0.00110 0.00109 1.77214 D63 -0.00003 0.00000 0.00000 0.00016 0.00016 0.00013 D64 -2.56536 0.00058 0.00000 0.00243 0.00246 -2.56289 D65 -1.94673 -0.00071 0.00000 -0.00147 -0.00152 -1.94824 D66 2.56538 -0.00058 0.00000 -0.00241 -0.00244 2.56294 D67 0.00005 0.00000 0.00000 -0.00014 -0.00014 -0.00009 D68 -1.93554 -0.00019 0.00000 -0.04143 -0.04141 -1.97695 D69 0.05134 -0.00006 0.00000 -0.04181 -0.04182 0.00953 D70 2.69332 -0.00058 0.00000 -0.04741 -0.04747 2.64585 D71 1.93549 0.00018 0.00000 0.04154 0.04152 1.97701 D72 -0.05143 0.00006 0.00000 0.04204 0.04205 -0.00938 D73 -2.69333 0.00058 0.00000 0.04737 0.04742 -2.64591 D74 0.00026 0.00000 0.00000 -0.00037 -0.00037 -0.00012 D75 -2.17053 0.00007 0.00000 0.00190 0.00190 -2.16863 D76 2.09457 0.00007 0.00000 0.00178 0.00177 2.09634 D77 -2.09402 -0.00007 0.00000 -0.00258 -0.00257 -2.09659 D78 2.01838 0.00000 0.00000 -0.00030 -0.00030 2.01808 D79 0.00030 0.00000 0.00000 -0.00043 -0.00043 -0.00013 D80 2.17107 -0.00007 0.00000 -0.00267 -0.00267 2.16840 D81 0.00028 0.00000 0.00000 -0.00040 -0.00040 -0.00012 D82 -2.01780 0.00000 0.00000 -0.00053 -0.00053 -2.01833 Item Value Threshold Converged? Maximum Force 0.000851 0.000450 NO RMS Force 0.000236 0.000300 YES Maximum Displacement 0.178869 0.001800 NO RMS Displacement 0.023911 0.001200 NO Predicted change in Energy=-9.472201D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.729068 0.705767 1.517880 2 6 0 -0.729025 -0.705723 1.517887 3 6 0 -1.079186 -1.366520 0.354191 4 6 0 -1.079302 1.366552 0.354209 5 1 0 -0.244714 1.246027 2.327877 6 1 0 -0.244649 -1.245952 2.327891 7 1 0 -0.942011 -2.445240 0.297561 8 1 0 -0.942138 2.445272 0.297557 9 6 0 2.517562 -0.000023 0.222881 10 6 0 0.708428 -0.691153 -0.941956 11 6 0 0.708473 0.691159 -0.941972 12 1 0 3.540086 -0.000007 -0.184981 13 1 0 0.351973 -1.342398 -1.727453 14 1 0 0.351970 1.342457 -1.727399 15 1 0 2.548277 -0.000038 1.319507 16 8 0 1.815541 1.149531 -0.238439 17 8 0 1.815560 -1.149551 -0.238497 18 6 0 -2.114506 0.779099 -0.583023 19 1 0 -3.103306 1.139326 -0.267015 20 1 0 -1.973373 1.172369 -1.598759 21 6 0 -2.114504 -0.779128 -0.582967 22 1 0 -1.973491 -1.172464 -1.598693 23 1 0 -3.103258 -1.139341 -0.266805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411490 0.000000 3 C 2.402317 1.383277 0.000000 4 C 1.383268 2.402324 2.733072 0.000000 5 H 1.087463 2.167941 3.378932 2.146258 0.000000 6 H 2.167945 1.087462 2.146272 3.378940 2.491979 7 H 3.385760 2.135528 1.088881 3.814684 4.270113 8 H 2.135524 3.385763 3.814675 1.088880 2.459021 9 C 3.565918 3.565863 3.849825 3.849961 3.689691 10 C 3.173102 2.849090 2.309043 3.018306 3.918285 11 C 2.849142 3.173103 3.018245 2.309194 3.450848 12 H 4.650110 4.650064 4.847240 4.847365 4.710814 13 H 3.986956 3.479389 2.526270 3.704089 4.847854 14 H 3.479347 3.986913 3.704022 2.526304 4.100072 15 H 3.358348 3.358281 3.994696 3.994833 3.220293 16 O 3.123559 3.605754 3.880872 2.962844 3.292407 17 O 3.605855 3.123584 2.962753 3.881017 4.070601 18 C 2.517659 2.921999 2.560066 1.514976 3.491057 19 H 3.001804 3.496755 3.280583 2.129353 3.862175 20 H 3.388134 3.845662 3.325589 2.156654 4.290939 21 C 2.921969 2.517644 1.514985 2.560056 4.008788 22 H 3.845695 3.388158 2.156663 3.325658 4.925010 23 H 3.496613 3.001688 2.129346 3.280481 4.538020 6 7 8 9 10 6 H 0.000000 7 H 2.459034 0.000000 8 H 4.270115 4.890512 0.000000 9 C 3.689609 4.237134 4.237284 0.000000 10 C 3.450805 2.708722 3.754720 2.259971 0.000000 11 C 3.918270 3.754669 2.708849 2.259960 1.382312 12 H 4.710745 5.128470 5.128603 1.100866 3.011475 13 H 4.100131 2.644114 4.485737 3.208668 1.080827 14 H 4.847803 4.485699 2.644119 3.208681 2.208970 15 H 3.220182 4.382408 4.382570 1.097057 2.996148 16 O 4.070475 4.562211 3.093709 1.423771 2.260255 17 O 3.292430 3.093600 4.562346 1.423759 1.389505 18 C 4.008817 3.542109 2.219459 4.765770 3.203034 19 H 4.538172 4.223631 2.587447 5.756064 4.281999 20 H 4.924971 4.212699 2.505941 4.986118 3.331090 21 C 3.491043 2.219460 3.542106 4.765756 2.847026 22 H 4.290962 2.505931 4.212774 4.986211 2.802794 23 H 3.862054 2.587445 4.223552 5.755993 3.896878 11 12 13 14 15 11 C 0.000000 12 H 3.011441 0.000000 13 H 2.208943 3.787519 0.000000 14 H 1.080823 3.787525 2.684855 0.000000 15 H 2.996151 1.801990 3.988691 3.988696 0.000000 16 O 1.389483 2.073246 3.250985 2.096726 2.070171 17 O 2.260250 2.073235 2.096728 3.251004 2.070177 18 C 2.847066 5.721875 3.448766 2.776774 5.095902 19 H 3.896932 6.740880 4.497865 3.756716 5.979598 20 H 2.802719 5.811322 3.427514 2.335102 5.507825 21 C 3.203096 5.721871 2.776802 3.448817 5.095873 22 H 3.331261 5.811434 2.335217 3.427705 5.507891 23 H 4.282041 6.740830 3.756774 4.497917 5.979486 16 17 18 19 20 16 O 0.000000 17 O 2.299082 0.000000 18 C 3.962477 4.391333 0.000000 19 H 4.918941 5.425404 1.098795 0.000000 20 H 4.025775 4.647326 1.098317 1.746820 0.000000 21 C 4.391318 3.962483 1.558226 2.181289 2.204561 22 H 4.647441 4.025862 2.204556 2.897279 2.344833 23 H 5.425341 4.918910 2.181292 2.278668 2.897369 21 22 23 21 C 0.000000 22 H 1.098315 0.000000 23 H 1.098794 1.746825 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.795418 -0.705812 1.472186 2 6 0 0.795353 0.705678 1.472250 3 6 0 1.091888 1.366526 0.293776 4 6 0 1.092047 -1.366546 0.293682 5 1 0 0.348644 -1.246112 2.303476 6 1 0 0.348541 1.245867 2.303591 7 1 0 0.952249 2.445246 0.243524 8 1 0 0.952451 -2.445266 0.243323 9 6 0 -2.507080 -0.000028 0.327132 10 6 0 -0.753153 0.691178 -0.919241 11 6 0 -0.753177 -0.691134 -0.919309 12 1 0 -3.547196 -0.000046 -0.033513 13 1 0 -0.433024 1.342460 -1.720201 14 1 0 -0.432978 -1.342396 -1.720252 15 1 0 -2.487583 -0.000056 1.424015 16 8 0 -1.826886 -1.149552 -0.165874 17 8 0 -1.826942 1.149530 -0.165840 18 6 0 2.083271 -0.779039 -0.689915 19 1 0 3.085501 -1.139262 -0.419498 20 1 0 1.895814 -1.172273 -1.698144 21 6 0 2.083248 0.779187 -0.689799 22 1 0 1.895898 1.172560 -1.697992 23 1 0 3.085428 1.139405 -0.419197 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9294058 1.0021325 0.9342849 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 648.8480190235 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= 1.11D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\ex2\hopefully correct\endo b3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000038 -0.002196 -0.000017 Ang= -0.25 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) = -500.490276752 A.U. after 12 cycles NFock= 12 Conv=0.49D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000114610 0.000066103 -0.000097347 2 6 -0.000113565 -0.000067088 -0.000100149 3 6 -0.000055502 -0.000022125 0.000091974 4 6 -0.000051150 0.000024116 0.000088685 5 1 0.000005022 0.000016093 -0.000026488 6 1 0.000005919 -0.000015865 -0.000026811 7 1 0.000003335 0.000012890 -0.000035045 8 1 0.000001776 -0.000012591 -0.000034106 9 6 0.000012938 0.000001496 0.000305687 10 6 0.000096778 0.000197581 -0.000090469 11 6 0.000087796 -0.000198047 -0.000084838 12 1 -0.000007623 0.000000123 -0.000180801 13 1 -0.000048837 -0.000072566 0.000105512 14 1 -0.000047705 0.000072324 0.000104045 15 1 0.000162838 -0.000000118 -0.000376471 16 8 -0.000051321 -0.000159296 0.000187892 17 8 -0.000058687 0.000158097 0.000188494 18 6 0.000067490 -0.000080395 -0.000035873 19 1 0.000042063 -0.000015287 0.000016448 20 1 -0.000024802 -0.000015326 0.000009840 21 6 0.000070852 0.000079310 -0.000036155 22 1 -0.000024716 0.000015164 0.000009526 23 1 0.000041712 0.000015406 0.000016451 ------------------------------------------------------------------- Cartesian Forces: Max 0.000376471 RMS 0.000099511 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000371365 RMS 0.000069773 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.03891 0.00021 0.00084 0.00190 0.00411 Eigenvalues --- 0.01344 0.01441 0.01498 0.01598 0.02301 Eigenvalues --- 0.02371 0.02528 0.02831 0.03215 0.03485 Eigenvalues --- 0.03606 0.04080 0.04362 0.04642 0.05188 Eigenvalues --- 0.05189 0.05473 0.07198 0.07205 0.07503 Eigenvalues --- 0.07549 0.07932 0.08524 0.09190 0.09504 Eigenvalues --- 0.09512 0.10051 0.10655 0.10969 0.11803 Eigenvalues --- 0.11869 0.12684 0.14569 0.18639 0.19001 Eigenvalues --- 0.23518 0.25511 0.25892 0.26094 0.28657 Eigenvalues --- 0.29780 0.29950 0.30414 0.31513 0.31906 Eigenvalues --- 0.32074 0.32721 0.33949 0.35271 0.35273 Eigenvalues --- 0.35973 0.36064 0.37482 0.38793 0.39111 Eigenvalues --- 0.41535 0.41724 0.43839 Eigenvectors required to have negative eigenvalues: R10 R7 D64 D66 D70 1 -0.56187 -0.56184 0.17437 -0.17436 -0.15275 D73 R16 D7 D13 D26 1 0.15273 0.12459 0.11761 -0.11761 0.11190 RFO step: Lambda0=2.225569555D-07 Lambda=-1.56430403D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03941104 RMS(Int)= 0.00175809 Iteration 2 RMS(Cart)= 0.00211998 RMS(Int)= 0.00049824 Iteration 3 RMS(Cart)= 0.00000118 RMS(Int)= 0.00049824 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00049824 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66733 0.00005 0.00000 -0.00020 -0.00036 2.66697 R2 2.61400 -0.00015 0.00000 0.00010 0.00002 2.61402 R3 2.05501 -0.00001 0.00000 -0.00035 -0.00035 2.05466 R4 2.61401 -0.00015 0.00000 -0.00011 -0.00019 2.61382 R5 2.05501 -0.00001 0.00000 -0.00033 -0.00033 2.05467 R6 2.05769 -0.00001 0.00000 0.00008 0.00008 2.05777 R7 4.36346 0.00002 0.00000 -0.00113 -0.00117 4.36229 R8 2.86291 -0.00005 0.00000 -0.00022 -0.00010 2.86280 R9 2.05769 -0.00001 0.00000 0.00009 0.00009 2.05778 R10 4.36374 0.00002 0.00000 -0.00490 -0.00493 4.35881 R11 2.86289 -0.00005 0.00000 -0.00006 0.00006 2.86295 R12 2.08033 0.00006 0.00000 0.00402 0.00402 2.08435 R13 2.07314 -0.00037 0.00000 -0.00253 -0.00253 2.07061 R14 2.69054 -0.00012 0.00000 -0.00285 -0.00293 2.68761 R15 2.69051 -0.00011 0.00000 -0.00258 -0.00267 2.68785 R16 2.61219 -0.00010 0.00000 0.00000 -0.00002 2.61217 R17 2.04247 -0.00002 0.00000 0.00051 0.00051 2.04298 R18 2.62578 0.00005 0.00000 -0.00022 -0.00019 2.62560 R19 2.04246 -0.00002 0.00000 0.00059 0.00059 2.04305 R20 2.62574 0.00005 0.00000 0.00027 0.00031 2.62605 R21 2.07642 -0.00004 0.00000 -0.00019 -0.00019 2.07623 R22 2.07552 -0.00002 0.00000 0.00007 0.00007 2.07559 R23 2.94462 -0.00011 0.00000 -0.00089 -0.00059 2.94403 R24 2.07552 -0.00002 0.00000 0.00010 0.00010 2.07561 R25 2.07642 -0.00004 0.00000 -0.00016 -0.00016 2.07626 A1 2.06884 0.00000 0.00000 -0.00029 -0.00020 2.06864 A2 2.09069 0.00002 0.00000 0.00051 0.00045 2.09114 A3 2.09676 -0.00003 0.00000 0.00045 0.00041 2.09717 A4 2.06882 0.00000 0.00000 -0.00004 0.00004 2.06887 A5 2.09070 0.00002 0.00000 0.00044 0.00038 2.09108 A6 2.09677 -0.00003 0.00000 0.00034 0.00030 2.09707 A7 2.07728 0.00002 0.00000 -0.00003 -0.00014 2.07715 A8 1.70776 0.00006 0.00000 -0.00341 -0.00329 1.70447 A9 2.10386 -0.00002 0.00000 0.00094 0.00090 2.10476 A10 1.73456 0.00000 0.00000 0.00169 0.00173 1.73629 A11 2.02420 0.00000 0.00000 -0.00086 -0.00071 2.02349 A12 1.63927 -0.00007 0.00000 0.00174 0.00158 1.64085 A13 2.07729 0.00002 0.00000 -0.00014 -0.00025 2.07705 A14 1.70769 0.00006 0.00000 -0.00251 -0.00239 1.70529 A15 2.10390 -0.00002 0.00000 0.00043 0.00040 2.10430 A16 1.73455 0.00000 0.00000 0.00168 0.00171 1.73626 A17 2.02421 0.00000 0.00000 -0.00097 -0.00083 2.02338 A18 1.63920 -0.00007 0.00000 0.00260 0.00243 1.64163 A19 1.92233 0.00000 0.00000 -0.00067 -0.00071 1.92162 A20 1.91551 -0.00001 0.00000 0.00208 0.00271 1.91822 A21 1.91551 -0.00001 0.00000 0.00207 0.00270 1.91821 A22 1.91527 0.00006 0.00000 -0.00185 -0.00115 1.91412 A23 1.91529 0.00006 0.00000 -0.00212 -0.00141 1.91388 A24 1.87945 -0.00010 0.00000 0.00053 -0.00217 1.87728 A25 1.86766 0.00000 0.00000 -0.00038 -0.00036 1.86730 A26 1.54719 -0.00014 0.00000 -0.00166 -0.00177 1.54542 A27 1.80922 0.00017 0.00000 -0.00686 -0.00633 1.80290 A28 2.21748 0.00009 0.00000 0.00120 0.00144 2.21892 A29 1.90697 -0.00005 0.00000 -0.00056 -0.00146 1.90552 A30 2.01743 -0.00004 0.00000 0.00424 0.00471 2.02214 A31 1.86758 0.00000 0.00000 0.00058 0.00060 1.86818 A32 1.54709 -0.00014 0.00000 -0.00034 -0.00045 1.54663 A33 1.80920 0.00018 0.00000 -0.00674 -0.00621 1.80299 A34 2.21754 0.00009 0.00000 0.00050 0.00075 2.21829 A35 1.90700 -0.00006 0.00000 -0.00088 -0.00176 1.90524 A36 2.01746 -0.00004 0.00000 0.00386 0.00433 2.02179 A37 1.86561 0.00010 0.00000 0.00172 -0.00169 1.86391 A38 1.86561 0.00011 0.00000 0.00168 -0.00177 1.86384 A39 1.88585 -0.00003 0.00000 -0.00006 -0.00004 1.88581 A40 1.92355 0.00002 0.00000 -0.00018 -0.00017 1.92338 A41 1.96898 0.00001 0.00000 0.00002 -0.00003 1.96895 A42 1.83819 0.00001 0.00000 -0.00002 -0.00003 1.83816 A43 1.90480 0.00000 0.00000 0.00034 0.00033 1.90513 A44 1.93703 -0.00001 0.00000 -0.00009 -0.00005 1.93698 A45 1.96898 0.00002 0.00000 0.00000 -0.00004 1.96894 A46 1.92355 0.00002 0.00000 -0.00023 -0.00021 1.92334 A47 1.88583 -0.00003 0.00000 0.00013 0.00014 1.88597 A48 1.93702 -0.00001 0.00000 -0.00002 0.00002 1.93704 A49 1.90481 0.00000 0.00000 0.00028 0.00026 1.90507 A50 1.83820 0.00001 0.00000 -0.00016 -0.00016 1.83804 D1 0.00003 0.00000 0.00000 -0.00031 -0.00031 -0.00028 D2 2.89500 -0.00002 0.00000 0.00306 0.00301 2.89801 D3 -2.89495 0.00002 0.00000 -0.00340 -0.00335 -2.89830 D4 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 D5 -2.98584 0.00000 0.00000 -0.00240 -0.00234 -2.98818 D6 -1.14725 0.00004 0.00000 -0.00200 -0.00186 -1.14911 D7 0.58566 0.00000 0.00000 -0.00039 -0.00038 0.58529 D8 -0.09174 -0.00001 0.00000 0.00070 0.00071 -0.09103 D9 1.74686 0.00003 0.00000 0.00110 0.00119 1.74804 D10 -2.80342 -0.00002 0.00000 0.00271 0.00267 -2.80074 D11 2.98590 0.00000 0.00000 0.00169 0.00163 2.98753 D12 1.14725 -0.00004 0.00000 0.00179 0.00165 1.14890 D13 -0.58577 0.00000 0.00000 0.00162 0.00161 -0.58416 D14 0.09182 0.00001 0.00000 -0.00171 -0.00172 0.09010 D15 -1.74683 -0.00003 0.00000 -0.00161 -0.00170 -1.74853 D16 2.80333 0.00002 0.00000 -0.00178 -0.00174 2.80159 D17 -0.99269 0.00003 0.00000 -0.00201 -0.00185 -0.99455 D18 3.04705 -0.00001 0.00000 -0.00259 -0.00265 3.04439 D19 1.02189 0.00005 0.00000 -0.00591 -0.00649 1.01540 D20 -3.10930 0.00000 0.00000 -0.00148 -0.00125 -3.11055 D21 0.93044 -0.00004 0.00000 -0.00206 -0.00205 0.92839 D22 -1.09472 0.00002 0.00000 -0.00538 -0.00589 -1.10060 D23 1.12921 0.00001 0.00000 -0.00126 -0.00115 1.12806 D24 -1.11423 -0.00003 0.00000 -0.00184 -0.00195 -1.11619 D25 -3.13939 0.00003 0.00000 -0.00516 -0.00579 3.13801 D26 0.55500 0.00000 0.00000 -0.00216 -0.00219 0.55281 D27 2.73090 0.00001 0.00000 -0.00237 -0.00237 2.72853 D28 -1.55232 0.00001 0.00000 -0.00260 -0.00259 -1.55492 D29 -3.00420 0.00001 0.00000 -0.00206 -0.00210 -3.00629 D30 -0.82831 0.00002 0.00000 -0.00226 -0.00227 -0.83057 D31 1.17166 0.00002 0.00000 -0.00250 -0.00250 1.16917 D32 -1.21650 -0.00003 0.00000 0.00059 0.00053 -1.21597 D33 0.95939 -0.00002 0.00000 0.00039 0.00036 0.95975 D34 2.95936 -0.00002 0.00000 0.00016 0.00013 2.95949 D35 0.99276 -0.00003 0.00000 0.00097 0.00082 0.99357 D36 -3.04698 0.00001 0.00000 0.00151 0.00157 -3.04541 D37 -1.02181 -0.00005 0.00000 0.00479 0.00536 -1.01645 D38 3.10935 0.00000 0.00000 0.00057 0.00034 3.10969 D39 -0.93039 0.00004 0.00000 0.00110 0.00109 -0.92929 D40 1.09478 -0.00002 0.00000 0.00438 0.00488 1.09966 D41 -1.12917 -0.00001 0.00000 0.00042 0.00031 -1.12886 D42 1.11428 0.00003 0.00000 0.00095 0.00107 1.11535 D43 3.13945 -0.00003 0.00000 0.00423 0.00486 -3.13888 D44 1.55252 -0.00001 0.00000 -0.00001 -0.00001 1.55251 D45 -2.73070 -0.00001 0.00000 -0.00016 -0.00016 -2.73086 D46 -0.55480 0.00000 0.00000 -0.00040 -0.00038 -0.55518 D47 -1.17162 -0.00002 0.00000 0.00177 0.00177 -1.16985 D48 0.82834 -0.00002 0.00000 0.00162 0.00162 0.82997 D49 3.00424 -0.00001 0.00000 0.00137 0.00141 3.00564 D50 -2.95927 0.00001 0.00000 -0.00128 -0.00126 -2.96052 D51 -0.95931 0.00002 0.00000 -0.00143 -0.00140 -0.96071 D52 1.21659 0.00003 0.00000 -0.00168 -0.00162 1.21497 D53 2.09952 -0.00019 0.00000 -0.13349 -0.13387 1.96565 D54 -2.06892 -0.00016 0.00000 -0.13418 -0.13376 -2.20268 D55 0.01510 -0.00010 0.00000 -0.13748 -0.13738 -0.12228 D56 -2.09958 0.00019 0.00000 0.13412 0.13450 -1.96508 D57 2.06885 0.00016 0.00000 0.13498 0.13456 2.20341 D58 -0.01516 0.00011 0.00000 0.13811 0.13801 0.12286 D59 -0.00004 0.00000 0.00000 0.00061 0.00060 0.00057 D60 -1.77204 0.00014 0.00000 0.00035 0.00037 -1.77167 D61 1.94812 0.00018 0.00000 -0.00733 -0.00711 1.94101 D62 1.77214 -0.00014 0.00000 -0.00137 -0.00139 1.77075 D63 0.00013 0.00000 0.00000 -0.00163 -0.00163 -0.00149 D64 -2.56289 0.00003 0.00000 -0.00931 -0.00910 -2.57200 D65 -1.94824 -0.00018 0.00000 0.00900 0.00878 -1.93947 D66 2.56294 -0.00003 0.00000 0.00874 0.00854 2.57148 D67 -0.00009 0.00000 0.00000 0.00106 0.00107 0.00097 D68 -1.97695 -0.00013 0.00000 -0.08294 -0.08277 -2.05972 D69 0.00953 -0.00007 0.00000 -0.08696 -0.08685 -0.07733 D70 2.64585 -0.00005 0.00000 -0.07880 -0.07888 2.56697 D71 1.97701 0.00013 0.00000 0.08227 0.08210 2.05912 D72 -0.00938 0.00006 0.00000 0.08528 0.08518 0.07579 D73 -2.64591 0.00005 0.00000 0.07959 0.07968 -2.56624 D74 -0.00012 0.00000 0.00000 0.00152 0.00152 0.00140 D75 -2.16863 -0.00003 0.00000 0.00183 0.00182 -2.16681 D76 2.09634 -0.00002 0.00000 0.00187 0.00185 2.09819 D77 -2.09659 0.00002 0.00000 0.00134 0.00137 -2.09522 D78 2.01808 0.00000 0.00000 0.00166 0.00167 2.01975 D79 -0.00013 0.00000 0.00000 0.00170 0.00170 0.00157 D80 2.16840 0.00003 0.00000 0.00122 0.00123 2.16963 D81 -0.00012 0.00000 0.00000 0.00153 0.00153 0.00141 D82 -2.01833 0.00000 0.00000 0.00157 0.00156 -2.01677 Item Value Threshold Converged? Maximum Force 0.000371 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.300805 0.001800 NO RMS Displacement 0.039297 0.001200 NO Predicted change in Energy=-9.002888D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.757939 0.705461 1.524688 2 6 0 -0.758491 -0.705837 1.524754 3 6 0 -1.094797 -1.366547 0.357047 4 6 0 -1.093466 1.366098 0.356593 5 1 0 -0.286125 1.245890 2.341696 6 1 0 -0.287072 -1.246506 2.341841 7 1 0 -0.958774 -2.445580 0.302842 8 1 0 -0.957188 2.445106 0.302408 9 6 0 2.554166 0.000575 0.197138 10 6 0 0.712769 -0.691263 -0.910047 11 6 0 0.712103 0.691038 -0.910112 12 1 0 3.526755 0.000413 -0.323112 13 1 0 0.368022 -1.344117 -1.699794 14 1 0 0.367728 1.342962 -1.700845 15 1 0 2.707456 0.000906 1.282083 16 8 0 1.803142 1.147738 -0.180605 17 8 0 1.803241 -1.147130 -0.179633 18 6 0 -2.116766 0.779018 -0.593899 19 1 0 -3.109328 1.139422 -0.290489 20 1 0 -1.962518 1.172635 -1.607630 21 6 0 -2.116738 -0.778894 -0.594431 22 1 0 -1.961046 -1.171881 -1.608200 23 1 0 -3.109796 -1.139484 -0.292811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411298 0.000000 3 C 2.402097 1.383176 0.000000 4 C 1.383280 2.402025 2.732645 0.000000 5 H 1.087279 2.167894 3.378995 2.146365 0.000000 6 H 2.167863 1.087286 2.146214 3.378932 2.492396 7 H 3.385602 2.135389 1.088923 3.814436 4.270402 8 H 2.135424 3.385565 3.814527 1.088929 2.459094 9 C 3.637209 3.638032 3.899939 3.898115 3.770569 10 C 3.168872 2.844833 2.308426 3.016554 3.914611 11 C 2.844201 3.168987 3.017322 2.306583 3.446531 12 H 4.719117 4.719823 4.867231 4.865546 4.815649 13 H 3.983195 3.474787 2.524072 3.702695 4.844553 14 H 3.475284 3.983772 3.703423 2.523624 4.096229 15 H 3.544605 3.545584 4.145208 4.143343 3.410909 16 O 3.108500 3.592486 3.874112 2.954082 3.276687 17 O 3.591162 3.108399 2.955468 3.872307 4.055748 18 C 2.517981 2.922053 2.559720 1.515006 3.490979 19 H 3.002036 3.496645 3.279866 2.129272 3.861374 20 H 3.388315 3.845799 3.325709 2.156584 4.291018 21 C 2.922381 2.518157 1.514929 2.559790 4.008957 22 H 3.845369 3.388028 2.156497 3.324823 4.924699 23 H 3.498335 3.003369 2.129341 3.281044 4.539135 6 7 8 9 10 6 H 0.000000 7 H 2.458959 0.000000 8 H 4.270403 4.890687 0.000000 9 C 3.771948 4.282009 4.279768 0.000000 10 C 3.447136 2.709758 3.754412 2.257264 0.000000 11 C 3.915051 3.755191 2.708041 2.257418 1.382301 12 H 4.816851 5.147298 5.145245 1.102991 2.956590 13 H 4.095545 2.642756 4.485890 3.191516 1.081097 14 H 4.845350 4.486360 2.642564 3.191372 2.209635 15 H 3.412671 4.515025 4.512593 1.095720 3.043568 16 O 4.057602 4.557833 3.088023 1.422219 2.258965 17 O 3.276753 3.089900 4.555929 1.422347 1.389406 18 C 4.008627 3.541627 2.218972 4.800970 3.204363 19 H 4.537284 4.222460 2.586126 5.797406 4.282953 20 H 4.925209 4.212943 2.505617 5.003134 3.334351 21 C 3.491136 2.218969 3.541617 4.801198 2.848404 22 H 4.290755 2.505781 4.211977 5.002103 2.804942 23 H 3.862721 2.586037 4.223422 5.798297 3.897933 11 12 13 14 15 11 C 0.000000 12 H 2.956992 0.000000 13 H 2.209943 3.698731 0.000000 14 H 1.081138 3.698654 2.687080 0.000000 15 H 3.043589 1.802193 4.021645 4.021605 0.000000 16 O 1.389648 2.075453 3.252207 2.099918 2.066994 17 O 2.258992 2.075558 2.099892 3.251975 2.066931 18 C 2.847846 5.703410 3.450345 2.777782 5.234299 19 H 3.897219 6.733202 4.499564 3.757720 6.132225 20 H 2.805720 5.758143 3.431320 2.338322 5.615341 21 C 3.203544 5.703504 2.777650 3.449493 5.234715 22 H 3.332194 5.756882 2.337223 3.428733 5.614631 23 H 4.282380 6.733802 3.757219 4.498697 6.133612 16 17 18 19 20 16 O 0.000000 17 O 2.294868 0.000000 18 C 3.958844 4.387267 0.000000 19 H 4.913706 5.419773 1.098694 0.000000 20 H 4.027061 4.647733 1.098353 1.746751 0.000000 21 C 4.387325 3.959026 1.557912 2.181182 2.204274 22 H 4.646264 4.026322 2.204328 2.897765 2.344517 23 H 5.420418 4.914346 2.181149 2.278907 2.896703 21 22 23 21 C 0.000000 22 H 1.098366 0.000000 23 H 1.098710 1.746690 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.810240 -0.704664 1.471077 2 6 0 0.811170 0.706634 1.470178 3 6 0 1.100741 1.366478 0.289530 4 6 0 1.098665 -1.366166 0.290954 5 1 0 0.371294 -1.244418 2.306640 6 1 0 0.372909 1.247977 2.305082 7 1 0 0.962949 2.445516 0.240080 8 1 0 0.960043 -2.445169 0.242975 9 6 0 -2.552061 0.000320 0.276414 10 6 0 -0.756175 0.690892 -0.903901 11 6 0 -0.755880 -0.691409 -0.903070 12 1 0 -3.544655 0.000426 -0.204571 13 1 0 -0.443075 1.343127 -1.707225 14 1 0 -0.443539 -1.343953 -1.706493 15 1 0 -2.661893 0.000746 1.366616 16 8 0 -1.817031 -1.147310 -0.130260 17 8 0 -1.816480 1.147558 -0.130817 18 6 0 2.083338 -0.780009 -0.700046 19 1 0 3.087132 -1.140506 -0.436285 20 1 0 1.888616 -1.174247 -1.706545 21 6 0 2.083704 0.777902 -0.701617 22 1 0 1.887746 1.170269 -1.708621 23 1 0 3.088113 1.138398 -0.440145 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9399386 0.9975057 0.9284141 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 648.5642645608 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= 1.11D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\ex2\hopefully correct\endo b3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000333 -0.000520 0.000128 Ang= 0.07 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) = -500.490424092 A.U. after 12 cycles NFock= 12 Conv=0.39D-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 -0.000103610 0.000192774 -0.000153915 2 6 -0.000111014 -0.000181927 -0.000121307 3 6 -0.000000761 -0.000058119 0.000123891 4 6 -0.000038116 0.000042955 0.000160157 5 1 0.000136748 -0.000004923 -0.000062632 6 1 0.000131154 0.000003744 -0.000060960 7 1 0.000028730 0.000011064 -0.000007964 8 1 0.000042809 -0.000014265 -0.000016653 9 6 0.000053678 -0.000018111 0.000166138 10 6 -0.000170906 -0.000039016 -0.000566854 11 6 -0.000073081 0.000041599 -0.000613622 12 1 -0.000221223 -0.000002916 -0.000313882 13 1 -0.000187373 0.000019477 0.000074282 14 1 -0.000200345 -0.000015559 0.000088857 15 1 -0.000088437 0.000002590 -0.000217146 16 8 0.000143887 0.000476173 0.000789736 17 8 0.000217011 -0.000461401 0.000786590 18 6 0.000221509 -0.000068951 -0.000067386 19 1 0.000004184 0.000023577 0.000033530 20 1 0.000008024 -0.000021104 0.000004887 21 6 0.000191578 0.000074878 -0.000065481 22 1 0.000008083 0.000021750 0.000006777 23 1 0.000007471 -0.000024290 0.000032956 ------------------------------------------------------------------- Cartesian Forces: Max 0.000789736 RMS 0.000213455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000459500 RMS 0.000106688 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.03891 -0.00007 0.00022 0.00190 0.00411 Eigenvalues --- 0.01344 0.01440 0.01498 0.01599 0.02301 Eigenvalues --- 0.02370 0.02528 0.02831 0.03217 0.03484 Eigenvalues --- 0.03606 0.04080 0.04362 0.04642 0.05188 Eigenvalues --- 0.05189 0.05473 0.07199 0.07204 0.07503 Eigenvalues --- 0.07548 0.07929 0.08524 0.09189 0.09483 Eigenvalues --- 0.09506 0.10038 0.10655 0.10964 0.11804 Eigenvalues --- 0.11872 0.12668 0.14568 0.18628 0.18991 Eigenvalues --- 0.23390 0.25509 0.25891 0.25956 0.28656 Eigenvalues --- 0.29607 0.29901 0.30413 0.31512 0.31906 Eigenvalues --- 0.32030 0.32720 0.33947 0.35271 0.35272 Eigenvalues --- 0.35973 0.36064 0.37398 0.38792 0.39098 Eigenvalues --- 0.41532 0.41663 0.43837 Eigenvectors required to have negative eigenvalues: R10 R7 D64 D66 D73 1 -0.56179 -0.56170 0.17478 -0.17474 0.15237 D70 R16 D13 D7 D26 1 -0.15232 0.12435 -0.11767 0.11765 0.11197 RFO step: Lambda0=5.760423440D-09 Lambda=-4.51066254D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05906695 RMS(Int)= 0.03263670 Iteration 2 RMS(Cart)= 0.04421125 RMS(Int)= 0.00457103 Iteration 3 RMS(Cart)= 0.00271835 RMS(Int)= 0.00387654 Iteration 4 RMS(Cart)= 0.00000101 RMS(Int)= 0.00387654 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00387654 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66697 0.00019 0.00000 -0.00035 -0.00132 2.66565 R2 2.61402 -0.00017 0.00000 -0.00213 -0.00258 2.61144 R3 2.05466 0.00001 0.00000 -0.00078 -0.00078 2.05388 R4 2.61382 -0.00015 0.00000 -0.00028 -0.00074 2.61308 R5 2.05467 0.00001 0.00000 -0.00091 -0.00091 2.05376 R6 2.05777 -0.00001 0.00000 0.00019 0.00019 2.05795 R7 4.36229 -0.00028 0.00000 -0.03589 -0.03626 4.32604 R8 2.86280 -0.00009 0.00000 -0.00018 0.00071 2.86351 R9 2.05778 -0.00001 0.00000 0.00008 0.00008 2.05785 R10 4.35881 -0.00028 0.00000 -0.00495 -0.00536 4.35345 R11 2.86295 -0.00010 0.00000 -0.00143 -0.00056 2.86239 R12 2.08435 -0.00005 0.00000 0.00945 0.00945 2.09380 R13 2.07061 -0.00023 0.00000 -0.00721 -0.00721 2.06340 R14 2.68761 0.00008 0.00000 -0.00379 -0.00456 2.68304 R15 2.68785 0.00006 0.00000 -0.00615 -0.00667 2.68118 R16 2.61217 0.00020 0.00000 0.00170 0.00119 2.61336 R17 2.04298 -0.00001 0.00000 0.00163 0.00163 2.04461 R18 2.62560 0.00046 0.00000 0.00922 0.00964 2.63524 R19 2.04305 -0.00001 0.00000 0.00095 0.00095 2.04400 R20 2.62605 0.00042 0.00000 0.00509 0.00518 2.63124 R21 2.07623 0.00001 0.00000 0.00027 0.00027 2.07650 R22 2.07559 -0.00001 0.00000 0.00025 0.00025 2.07583 R23 2.94403 0.00002 0.00000 -0.00048 0.00181 2.94584 R24 2.07561 -0.00001 0.00000 0.00011 0.00011 2.07572 R25 2.07626 0.00001 0.00000 -0.00002 -0.00002 2.07624 A1 2.06864 0.00002 0.00000 0.00087 0.00151 2.07015 A2 2.09114 0.00000 0.00000 -0.00079 -0.00120 2.08994 A3 2.09717 -0.00003 0.00000 -0.00046 -0.00076 2.09642 A4 2.06887 0.00001 0.00000 -0.00107 -0.00045 2.06842 A5 2.09108 0.00001 0.00000 -0.00027 -0.00068 2.09041 A6 2.09707 -0.00003 0.00000 0.00031 0.00002 2.09709 A7 2.07715 0.00001 0.00000 -0.00130 -0.00200 2.07515 A8 1.70447 -0.00004 0.00000 -0.00783 -0.00702 1.69745 A9 2.10476 -0.00001 0.00000 0.00142 0.00107 2.10583 A10 1.73629 0.00000 0.00000 0.00079 0.00107 1.73735 A11 2.02349 0.00004 0.00000 -0.00083 0.00027 2.02375 A12 1.64085 -0.00005 0.00000 0.00915 0.00791 1.64876 A13 2.07705 0.00001 0.00000 -0.00024 -0.00099 2.07606 A14 1.70529 -0.00004 0.00000 -0.01491 -0.01410 1.69119 A15 2.10430 0.00000 0.00000 0.00487 0.00450 2.10880 A16 1.73626 -0.00001 0.00000 0.00060 0.00090 1.73715 A17 2.02338 0.00003 0.00000 0.00029 0.00139 2.02477 A18 1.64163 -0.00005 0.00000 0.00313 0.00189 1.64352 A19 1.92162 0.00022 0.00000 0.00793 0.00762 1.92924 A20 1.91822 -0.00017 0.00000 0.00552 0.01005 1.92827 A21 1.91821 -0.00018 0.00000 0.00556 0.01007 1.92828 A22 1.91412 -0.00014 0.00000 -0.00712 -0.00111 1.91302 A23 1.91388 -0.00014 0.00000 -0.00482 0.00118 1.91506 A24 1.87728 0.00041 0.00000 -0.00748 -0.02894 1.84834 A25 1.86730 0.00001 0.00000 0.00497 0.00520 1.87250 A26 1.54542 -0.00001 0.00000 0.00325 0.00273 1.54815 A27 1.80290 -0.00018 0.00000 -0.02971 -0.02520 1.77769 A28 2.21892 -0.00001 0.00000 0.00098 0.00240 2.22132 A29 1.90552 0.00005 0.00000 -0.00668 -0.01353 1.89198 A30 2.02214 0.00006 0.00000 0.01678 0.02041 2.04254 A31 1.86818 0.00001 0.00000 -0.00298 -0.00267 1.86551 A32 1.54663 -0.00002 0.00000 -0.00721 -0.00765 1.53898 A33 1.80299 -0.00020 0.00000 -0.03126 -0.02689 1.77609 A34 2.21829 -0.00001 0.00000 0.00666 0.00799 2.22627 A35 1.90524 0.00006 0.00000 -0.00392 -0.01113 1.89411 A36 2.02179 0.00005 0.00000 0.01987 0.02333 2.04512 A37 1.86391 -0.00027 0.00000 -0.01908 -0.04533 1.81859 A38 1.86384 -0.00027 0.00000 -0.01834 -0.04394 1.81990 A39 1.88581 -0.00004 0.00000 0.00121 0.00131 1.88712 A40 1.92338 0.00000 0.00000 -0.00112 -0.00104 1.92234 A41 1.96895 0.00004 0.00000 -0.00013 -0.00043 1.96851 A42 1.83816 0.00002 0.00000 -0.00049 -0.00054 1.83762 A43 1.90513 -0.00001 0.00000 0.00050 0.00042 1.90555 A44 1.93698 -0.00001 0.00000 0.00006 0.00032 1.93730 A45 1.96894 0.00003 0.00000 -0.00019 -0.00047 1.96846 A46 1.92334 0.00000 0.00000 -0.00109 -0.00100 1.92233 A47 1.88597 -0.00004 0.00000 0.00023 0.00031 1.88628 A48 1.93704 -0.00001 0.00000 -0.00042 -0.00017 1.93687 A49 1.90507 0.00000 0.00000 0.00110 0.00101 1.90609 A50 1.83804 0.00001 0.00000 0.00047 0.00043 1.83847 D1 -0.00028 0.00000 0.00000 0.00316 0.00315 0.00287 D2 2.89801 -0.00005 0.00000 -0.00150 -0.00187 2.89614 D3 -2.89830 0.00005 0.00000 0.00493 0.00531 -2.89299 D4 -0.00001 0.00000 0.00000 0.00028 0.00028 0.00027 D5 -2.98818 0.00002 0.00000 0.00280 0.00327 -2.98491 D6 -1.14911 -0.00001 0.00000 -0.00568 -0.00453 -1.15364 D7 0.58529 -0.00009 0.00000 -0.01009 -0.01005 0.57523 D8 -0.09103 -0.00002 0.00000 0.00097 0.00104 -0.08999 D9 1.74804 -0.00005 0.00000 -0.00751 -0.00676 1.74128 D10 -2.80074 -0.00013 0.00000 -0.01192 -0.01228 -2.81303 D11 2.98753 -0.00001 0.00000 0.00269 0.00223 2.98976 D12 1.14890 0.00000 0.00000 0.00693 0.00582 1.15472 D13 -0.58416 0.00009 0.00000 0.00062 0.00057 -0.58359 D14 0.09010 0.00003 0.00000 0.00745 0.00738 0.09748 D15 -1.74853 0.00005 0.00000 0.01168 0.01097 -1.73756 D16 2.80159 0.00013 0.00000 0.00537 0.00571 2.80731 D17 -0.99455 0.00000 0.00000 -0.00157 -0.00037 -0.99492 D18 3.04439 0.00002 0.00000 -0.00487 -0.00509 3.03930 D19 1.01540 -0.00002 0.00000 -0.02037 -0.02456 0.99083 D20 -3.11055 0.00000 0.00000 0.00175 0.00337 -3.10718 D21 0.92839 0.00002 0.00000 -0.00155 -0.00135 0.92704 D22 -1.10060 -0.00002 0.00000 -0.01705 -0.02082 -1.12142 D23 1.12806 -0.00002 0.00000 0.00043 0.00112 1.12918 D24 -1.11619 0.00000 0.00000 -0.00287 -0.00360 -1.11978 D25 3.13801 -0.00004 0.00000 -0.01837 -0.02307 3.11494 D26 0.55281 -0.00008 0.00000 0.00329 0.00306 0.55587 D27 2.72853 -0.00007 0.00000 0.00176 0.00172 2.73025 D28 -1.55492 -0.00007 0.00000 0.00187 0.00187 -1.55304 D29 -3.00629 0.00001 0.00000 0.00114 0.00090 -3.00540 D30 -0.83057 0.00003 0.00000 -0.00039 -0.00044 -0.83101 D31 1.16917 0.00002 0.00000 -0.00028 -0.00029 1.16888 D32 -1.21597 0.00000 0.00000 0.00659 0.00623 -1.20974 D33 0.95975 0.00001 0.00000 0.00505 0.00489 0.96464 D34 2.95949 0.00001 0.00000 0.00517 0.00504 2.96453 D35 0.99357 0.00000 0.00000 0.00823 0.00705 1.00062 D36 -3.04541 -0.00002 0.00000 0.01202 0.01219 -3.03322 D37 -1.01645 0.00002 0.00000 0.02790 0.03219 -0.98427 D38 3.10969 -0.00001 0.00000 0.00400 0.00239 3.11208 D39 -0.92929 -0.00002 0.00000 0.00779 0.00753 -0.92177 D40 1.09966 0.00001 0.00000 0.02367 0.02753 1.12719 D41 -1.12886 0.00002 0.00000 0.00510 0.00439 -1.12447 D42 1.11535 0.00000 0.00000 0.00888 0.00953 1.12488 D43 -3.13888 0.00004 0.00000 0.02476 0.02953 -3.10935 D44 1.55251 0.00007 0.00000 0.01469 0.01471 1.56722 D45 -2.73086 0.00007 0.00000 0.01419 0.01425 -2.71661 D46 -0.55518 0.00008 0.00000 0.01332 0.01356 -0.54162 D47 -1.16985 -0.00003 0.00000 0.00235 0.00235 -1.16750 D48 0.82997 -0.00003 0.00000 0.00184 0.00189 0.83186 D49 3.00564 -0.00002 0.00000 0.00097 0.00120 3.00685 D50 -2.96052 0.00000 0.00000 0.00000 0.00011 -2.96041 D51 -0.96071 -0.00001 0.00000 -0.00050 -0.00035 -0.96105 D52 1.21497 0.00001 0.00000 -0.00137 -0.00104 1.21393 D53 1.96565 -0.00022 0.00000 -0.37497 -0.37773 1.58793 D54 -2.20268 -0.00014 0.00000 -0.36618 -0.36247 -2.56515 D55 -0.12228 -0.00015 0.00000 -0.38037 -0.37821 -0.50049 D56 -1.96508 0.00021 0.00000 0.37007 0.37286 -1.59222 D57 2.20341 0.00013 0.00000 0.35979 0.35607 2.55948 D58 0.12286 0.00014 0.00000 0.37544 0.37332 0.49618 D59 0.00057 0.00000 0.00000 -0.00387 -0.00388 -0.00331 D60 -1.77167 0.00003 0.00000 0.00514 0.00491 -1.76676 D61 1.94101 -0.00019 0.00000 -0.04328 -0.04104 1.89997 D62 1.77075 -0.00001 0.00000 0.00508 0.00528 1.77603 D63 -0.00149 0.00001 0.00000 0.01410 0.01407 0.01258 D64 -2.57200 -0.00021 0.00000 -0.03432 -0.03188 -2.60387 D65 -1.93947 0.00018 0.00000 0.03109 0.02877 -1.91070 D66 2.57148 0.00021 0.00000 0.04011 0.03756 2.60904 D67 0.00097 -0.00001 0.00000 -0.00831 -0.00839 -0.00742 D68 -2.05972 -0.00001 0.00000 -0.21760 -0.21429 -2.27402 D69 -0.07733 -0.00006 0.00000 -0.22903 -0.22546 -0.30279 D70 2.56697 0.00009 0.00000 -0.21095 -0.20980 2.35717 D71 2.05912 0.00002 0.00000 0.22203 0.21853 2.27765 D72 0.07579 0.00008 0.00000 0.24211 0.23837 0.31416 D73 -2.56624 -0.00009 0.00000 0.20349 0.20194 -2.36429 D74 0.00140 0.00000 0.00000 -0.00948 -0.00947 -0.00807 D75 -2.16681 -0.00002 0.00000 -0.00757 -0.00766 -2.17447 D76 2.09819 -0.00003 0.00000 -0.00855 -0.00868 2.08951 D77 -2.09522 0.00003 0.00000 -0.01127 -0.01113 -2.10636 D78 2.01975 0.00001 0.00000 -0.00937 -0.00933 2.01042 D79 0.00157 0.00000 0.00000 -0.01035 -0.01035 -0.00878 D80 2.16963 0.00002 0.00000 -0.01101 -0.01091 2.15871 D81 0.00141 0.00000 0.00000 -0.00910 -0.00910 -0.00769 D82 -2.01677 -0.00001 0.00000 -0.01008 -0.01013 -2.02690 Item Value Threshold Converged? Maximum Force 0.000460 0.000450 NO RMS Force 0.000107 0.000300 YES Maximum Displacement 0.685395 0.001800 NO RMS Displacement 0.100470 0.001200 NO Predicted change in Energy=-4.801931D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.824537 0.706748 1.539362 2 6 0 -0.821224 -0.703848 1.539211 3 6 0 -1.118402 -1.364474 0.361353 4 6 0 -1.127727 1.367901 0.364357 5 1 0 -0.375873 1.246949 2.368919 6 1 0 -0.370399 -1.242522 2.368506 7 1 0 -0.979184 -2.443505 0.313600 8 1 0 -0.989227 2.446938 0.315857 9 6 0 2.608995 -0.003582 0.130555 10 6 0 0.723248 -0.691524 -0.820207 11 6 0 0.728433 0.691396 -0.820659 12 1 0 3.385323 -0.001987 -0.659990 13 1 0 0.415534 -1.345879 -1.625048 14 1 0 0.416828 1.351608 -1.618762 15 1 0 3.070152 -0.004693 1.120295 16 8 0 1.764392 1.130161 -0.000279 17 8 0 1.764277 -1.135401 -0.005418 18 6 0 -2.111126 0.779237 -0.625972 19 1 0 -3.115794 1.140331 -0.365784 20 1 0 -1.914246 1.171272 -1.633054 21 6 0 -2.110585 -0.779631 -0.623371 22 1 0 -1.921158 -1.174428 -1.630738 23 1 0 -3.112361 -1.141047 -0.353248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410600 0.000000 3 C 2.400837 1.382784 0.000000 4 C 1.381913 2.401327 2.732392 0.000000 5 H 1.086868 2.166186 3.376566 2.144337 0.000000 6 H 2.166419 1.086804 2.145471 3.377050 2.489477 7 H 3.383859 2.133888 1.089023 3.814637 4.267057 8 H 2.133623 3.384121 3.813871 1.088969 2.455858 9 C 3.778683 3.773737 3.974769 3.987320 3.934913 10 C 3.149344 2.820001 2.289241 3.011732 3.890536 11 C 2.825182 3.149148 3.005753 2.303747 3.420751 12 H 4.802330 4.798347 4.814878 4.826334 4.988058 13 H 3.970459 3.457500 2.509800 3.701890 4.827096 14 H 3.454067 3.966166 3.695252 2.513698 4.067054 15 H 3.981252 3.975817 4.468667 4.480808 3.873081 16 O 3.041764 3.524065 3.829424 2.924694 3.194914 17 O 3.532961 3.042521 2.914934 3.842778 3.986642 18 C 2.519769 2.924279 2.560431 1.514712 3.492739 19 H 3.011218 3.506431 3.285171 2.130096 3.872614 20 H 3.386365 3.843702 3.322805 2.155673 4.288135 21 C 2.922439 2.518920 1.515305 2.559982 4.008747 22 H 3.845898 3.388197 2.156145 3.327668 4.924249 23 H 3.497207 3.003640 2.129893 3.278498 4.538841 6 7 8 9 10 6 H 0.000000 7 H 2.456750 0.000000 8 H 4.267133 4.890453 0.000000 9 C 3.926854 4.343013 4.357360 0.000000 10 C 3.415780 2.693182 3.751420 2.221094 0.000000 11 C 3.888219 3.745678 2.706280 2.219081 1.382930 12 H 4.981582 5.094880 5.107465 1.107993 2.754591 13 H 4.071467 2.628379 4.486193 3.113708 1.081960 14 H 4.821571 4.481713 2.630492 3.114843 2.214943 15 H 3.863631 4.795381 4.810008 1.091903 3.121737 16 O 3.974682 4.516283 3.068593 1.419804 2.252731 17 O 3.194344 3.056057 4.529697 1.418820 1.394507 18 C 4.010553 3.542620 2.219667 4.844036 3.199147 19 H 4.548794 4.227357 2.587304 5.859019 4.277901 20 H 4.921620 4.210750 2.506240 4.995029 3.329730 21 C 3.491968 2.219563 3.542645 4.842013 2.842027 22 H 4.289923 2.505658 4.215686 4.999532 2.807675 23 H 3.864789 2.586799 4.222444 5.853359 3.889989 11 12 13 14 15 11 C 0.000000 12 H 2.750575 0.000000 13 H 2.212564 3.399563 0.000000 14 H 1.081640 3.400504 2.697495 0.000000 15 H 3.120175 1.807970 4.047553 4.047483 0.000000 16 O 1.392390 2.084320 3.254238 2.117654 2.061210 17 O 2.252727 2.083478 2.118161 3.256334 2.061805 18 C 2.847580 5.551794 3.449389 2.775571 5.523553 19 H 3.896990 6.607266 4.498585 3.754199 6.464166 20 H 2.806068 5.514419 3.429868 2.338083 5.814469 21 C 3.203570 5.550772 2.775837 3.452651 5.520954 22 H 3.340337 5.520480 2.342980 3.441973 5.818044 23 H 4.281123 6.603896 3.755726 4.502225 6.456477 16 17 18 19 20 16 O 0.000000 17 O 2.265567 0.000000 18 C 3.941355 4.366884 0.000000 19 H 4.893866 5.396658 1.098838 0.000000 20 H 4.024925 4.636968 1.098484 1.746611 0.000000 21 C 4.364745 3.939923 1.558870 2.182441 2.205455 22 H 4.642500 4.028103 2.205096 2.895750 2.345711 23 H 5.391261 4.889030 2.182737 2.281415 2.901759 21 22 23 21 C 0.000000 22 H 1.098424 0.000000 23 H 1.098701 1.747015 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.838406 -0.711991 1.459652 2 6 0 0.832260 0.698581 1.465956 3 6 0 1.102673 1.365102 0.284974 4 6 0 1.117543 -1.367233 0.275412 5 1 0 0.408799 -1.256847 2.296223 6 1 0 0.398322 1.232583 2.307194 7 1 0 0.960293 2.444041 0.245114 8 1 0 0.980196 -2.446331 0.225022 9 6 0 -2.626093 -0.002580 0.128325 10 6 0 -0.762646 0.693581 -0.859695 11 6 0 -0.765064 -0.689331 -0.866293 12 1 0 -3.419263 -0.002265 -0.645322 13 1 0 -0.473653 1.352183 -1.668004 14 1 0 -0.469398 -1.345303 -1.673900 15 1 0 -3.065826 -0.006874 1.127759 16 8 0 -1.782231 -1.133945 -0.025793 17 8 0 -1.786772 1.131611 -0.020681 18 6 0 2.078200 -0.772070 -0.733186 19 1 0 3.088962 -1.132212 -0.496326 20 1 0 1.860460 -1.160001 -1.737560 21 6 0 2.074587 0.786766 -0.723519 22 1 0 1.862714 1.185674 -1.724778 23 1 0 3.081221 1.149074 -0.473394 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9696764 0.9967672 0.9246054 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 649.6416730933 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= 1.07D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\ex2\hopefully correct\endo b3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002512 -0.000912 -0.000992 Ang= -0.33 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) = -500.489941258 A.U. after 14 cycles NFock= 14 Conv=0.44D-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 -0.000275097 0.000101822 0.000507283 2 6 -0.000207379 -0.000187753 0.000195260 3 6 -0.000086704 -0.000170545 -0.000091028 4 6 0.000193092 0.000284615 -0.000391642 5 1 0.000118247 -0.000005935 -0.000035484 6 1 0.000158344 0.000013401 -0.000046074 7 1 -0.000058429 0.000031347 -0.000118928 8 1 -0.000174809 -0.000004721 -0.000055819 9 6 -0.001613586 0.000179424 0.003258862 10 6 -0.002059232 -0.001562561 -0.000689945 11 6 -0.003160452 0.001530419 -0.000402580 12 1 -0.002259888 0.000062221 0.000286539 13 1 -0.000007965 -0.000042594 -0.000001276 14 1 0.000090486 -0.000004221 -0.000108914 15 1 -0.000705210 -0.000083820 0.000670931 16 8 0.005114408 0.001855681 -0.001694955 17 8 0.004264569 -0.001961558 -0.001637860 18 6 0.000073482 -0.000462067 0.000001468 19 1 0.000121421 -0.000008928 0.000080798 20 1 0.000037072 -0.000123495 0.000098902 21 6 0.000323616 0.000422806 -0.000003326 22 1 0.000020576 0.000120214 0.000085443 23 1 0.000093439 0.000016250 0.000092345 ------------------------------------------------------------------- Cartesian Forces: Max 0.005114408 RMS 0.001190103 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002602503 RMS 0.000555975 Search for a saddle point. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.03889 0.00022 0.00189 0.00286 0.00411 Eigenvalues --- 0.01344 0.01441 0.01498 0.01599 0.02301 Eigenvalues --- 0.02367 0.02528 0.02832 0.03217 0.03480 Eigenvalues --- 0.03606 0.04080 0.04362 0.04640 0.05188 Eigenvalues --- 0.05189 0.05472 0.07198 0.07203 0.07503 Eigenvalues --- 0.07548 0.07930 0.08524 0.09187 0.09356 Eigenvalues --- 0.09513 0.09998 0.10656 0.10954 0.11803 Eigenvalues --- 0.11869 0.12544 0.14558 0.18548 0.18960 Eigenvalues --- 0.22674 0.25201 0.25517 0.25888 0.28335 Eigenvalues --- 0.28657 0.29879 0.30408 0.31508 0.31778 Eigenvalues --- 0.31909 0.32732 0.33952 0.35264 0.35270 Eigenvalues --- 0.35972 0.36063 0.36916 0.38789 0.39040 Eigenvalues --- 0.41433 0.41518 0.43835 Eigenvectors required to have negative eigenvalues: R7 R10 D66 D64 D70 1 0.56224 0.56150 0.17504 -0.17477 0.15560 D73 R16 D7 D13 D26 1 -0.15497 -0.12354 -0.11777 0.11775 -0.11203 RFO step: Lambda0=9.685687993D-06 Lambda=-1.69957521D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05528925 RMS(Int)= 0.00369823 Iteration 2 RMS(Cart)= 0.00444697 RMS(Int)= 0.00122749 Iteration 3 RMS(Cart)= 0.00000767 RMS(Int)= 0.00122748 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00122748 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66565 0.00053 0.00000 0.00266 0.00231 2.66795 R2 2.61144 0.00054 0.00000 0.00165 0.00149 2.61292 R3 2.05388 0.00002 0.00000 0.00041 0.00041 2.05429 R4 2.61308 0.00032 0.00000 0.00012 -0.00005 2.61303 R5 2.05376 0.00002 0.00000 0.00052 0.00052 2.05428 R6 2.05795 -0.00003 0.00000 -0.00025 -0.00025 2.05771 R7 4.32604 -0.00021 0.00000 0.02364 0.02354 4.34958 R8 2.86351 -0.00024 0.00000 -0.00171 -0.00142 2.86209 R9 2.05785 -0.00002 0.00000 -0.00014 -0.00014 2.05772 R10 4.35345 -0.00020 0.00000 0.00192 0.00180 4.35525 R11 2.86239 -0.00016 0.00000 -0.00066 -0.00038 2.86201 R12 2.09380 -0.00179 0.00000 -0.00757 -0.00757 2.08623 R13 2.06340 0.00031 0.00000 0.00360 0.00360 2.06700 R14 2.68304 -0.00057 0.00000 0.00180 0.00159 2.68463 R15 2.68118 -0.00031 0.00000 0.00388 0.00378 2.68496 R16 2.61336 0.00204 0.00000 0.00146 0.00127 2.61463 R17 2.04461 0.00003 0.00000 -0.00105 -0.00105 2.04356 R18 2.63524 0.00212 0.00000 -0.00105 -0.00092 2.63432 R19 2.04400 0.00005 0.00000 -0.00056 -0.00056 2.04345 R20 2.63124 0.00260 0.00000 0.00299 0.00298 2.63422 R21 2.07650 -0.00009 0.00000 -0.00021 -0.00021 2.07629 R22 2.07583 -0.00013 0.00000 -0.00034 -0.00034 2.07549 R23 2.94584 -0.00023 0.00000 -0.00340 -0.00266 2.94317 R24 2.07572 -0.00012 0.00000 -0.00032 -0.00032 2.07540 R25 2.07624 -0.00007 0.00000 0.00005 0.00005 2.07630 A1 2.07015 -0.00003 0.00000 -0.00110 -0.00089 2.06926 A2 2.08994 0.00003 0.00000 0.00030 0.00017 2.09010 A3 2.09642 0.00000 0.00000 0.00013 0.00003 2.09645 A4 2.06842 0.00005 0.00000 0.00032 0.00052 2.06894 A5 2.09041 -0.00002 0.00000 -0.00018 -0.00032 2.09009 A6 2.09709 -0.00003 0.00000 -0.00028 -0.00037 2.09671 A7 2.07515 0.00012 0.00000 0.00263 0.00239 2.07754 A8 1.69745 0.00020 0.00000 0.00187 0.00215 1.69960 A9 2.10583 -0.00024 0.00000 -0.00044 -0.00055 2.10529 A10 1.73735 -0.00009 0.00000 -0.00172 -0.00164 1.73571 A11 2.02375 0.00012 0.00000 -0.00058 -0.00023 2.02353 A12 1.64876 -0.00013 0.00000 -0.00421 -0.00461 1.64414 A13 2.07606 0.00013 0.00000 0.00189 0.00163 2.07769 A14 1.69119 0.00018 0.00000 0.00668 0.00695 1.69814 A15 2.10880 -0.00027 0.00000 -0.00219 -0.00229 2.10651 A16 1.73715 -0.00002 0.00000 -0.00077 -0.00069 1.73647 A17 2.02477 0.00013 0.00000 -0.00171 -0.00135 2.02342 A18 1.64352 -0.00013 0.00000 -0.00127 -0.00168 1.64184 A19 1.92924 0.00120 0.00000 0.00287 0.00271 1.93195 A20 1.92827 -0.00167 0.00000 -0.01575 -0.01409 1.91418 A21 1.92828 -0.00161 0.00000 -0.01543 -0.01379 1.91450 A22 1.91302 -0.00008 0.00000 0.00012 0.00173 1.91474 A23 1.91506 -0.00017 0.00000 -0.00229 -0.00070 1.91436 A24 1.84834 0.00236 0.00000 0.03153 0.02484 1.87318 A25 1.87250 -0.00014 0.00000 -0.00378 -0.00372 1.86878 A26 1.54815 0.00029 0.00000 -0.00103 -0.00125 1.54690 A27 1.77769 0.00017 0.00000 0.00775 0.00919 1.78688 A28 2.22132 -0.00021 0.00000 -0.00130 -0.00078 2.22054 A29 1.89198 -0.00002 0.00000 0.01176 0.00958 1.90157 A30 2.04254 0.00006 0.00000 -0.01249 -0.01132 2.03122 A31 1.86551 -0.00009 0.00000 0.00204 0.00215 1.86766 A32 1.53898 0.00032 0.00000 0.00608 0.00590 1.54488 A33 1.77609 0.00032 0.00000 0.01089 0.01221 1.78830 A34 2.22627 -0.00023 0.00000 -0.00525 -0.00479 2.22149 A35 1.89411 -0.00015 0.00000 0.00965 0.00735 1.90146 A36 2.04512 0.00011 0.00000 -0.01481 -0.01365 2.03148 A37 1.81859 -0.00057 0.00000 0.03832 0.02984 1.84842 A38 1.81990 -0.00054 0.00000 0.03657 0.02839 1.84829 A39 1.88712 -0.00014 0.00000 -0.00125 -0.00122 1.88590 A40 1.92234 -0.00004 0.00000 0.00026 0.00030 1.92264 A41 1.96851 0.00023 0.00000 0.00110 0.00099 1.96951 A42 1.83762 0.00008 0.00000 0.00050 0.00048 1.83811 A43 1.90555 -0.00006 0.00000 0.00002 -0.00001 1.90554 A44 1.93730 -0.00008 0.00000 -0.00070 -0.00061 1.93669 A45 1.96846 0.00029 0.00000 0.00120 0.00111 1.96957 A46 1.92233 -0.00004 0.00000 0.00074 0.00077 1.92310 A47 1.88628 -0.00016 0.00000 -0.00111 -0.00108 1.88521 A48 1.93687 -0.00010 0.00000 -0.00040 -0.00032 1.93655 A49 1.90609 -0.00009 0.00000 -0.00055 -0.00058 1.90551 A50 1.83847 0.00009 0.00000 -0.00002 -0.00003 1.83844 D1 0.00287 -0.00003 0.00000 -0.00307 -0.00307 -0.00020 D2 2.89614 -0.00003 0.00000 -0.00374 -0.00386 2.89227 D3 -2.89299 0.00000 0.00000 -0.00007 0.00005 -2.89294 D4 0.00027 0.00000 0.00000 -0.00074 -0.00074 -0.00047 D5 -2.98491 -0.00010 0.00000 -0.00204 -0.00189 -2.98680 D6 -1.15364 0.00002 0.00000 0.00161 0.00198 -1.15166 D7 0.57523 -0.00008 0.00000 0.00379 0.00381 0.57904 D8 -0.08999 -0.00012 0.00000 -0.00502 -0.00500 -0.09499 D9 1.74128 0.00000 0.00000 -0.00138 -0.00113 1.74015 D10 -2.81303 -0.00010 0.00000 0.00081 0.00070 -2.81233 D11 2.98976 0.00009 0.00000 -0.00172 -0.00187 2.98789 D12 1.15472 0.00004 0.00000 -0.00156 -0.00192 1.15280 D13 -0.58359 0.00012 0.00000 0.00236 0.00234 -0.58126 D14 0.09748 0.00009 0.00000 -0.00106 -0.00109 0.09639 D15 -1.73756 0.00004 0.00000 -0.00091 -0.00113 -1.73869 D16 2.80731 0.00012 0.00000 0.00302 0.00312 2.81043 D17 -0.99492 0.00004 0.00000 -0.00034 0.00004 -0.99488 D18 3.03930 0.00018 0.00000 0.00227 0.00216 3.04146 D19 0.99083 0.00004 0.00000 0.01467 0.01330 1.00413 D20 -3.10718 -0.00012 0.00000 -0.00317 -0.00263 -3.10981 D21 0.92704 0.00002 0.00000 -0.00055 -0.00051 0.92653 D22 -1.12142 -0.00011 0.00000 0.01184 0.01062 -1.11080 D23 1.12918 -0.00020 0.00000 -0.00131 -0.00107 1.12811 D24 -1.11978 -0.00005 0.00000 0.00131 0.00105 -1.11873 D25 3.11494 -0.00019 0.00000 0.01371 0.01219 3.12713 D26 0.55587 -0.00004 0.00000 -0.00221 -0.00228 0.55358 D27 2.73025 0.00000 0.00000 -0.00129 -0.00129 2.72895 D28 -1.55304 0.00000 0.00000 -0.00153 -0.00152 -1.55456 D29 -3.00540 0.00000 0.00000 0.00251 0.00243 -3.00297 D30 -0.83101 0.00004 0.00000 0.00343 0.00341 -0.82760 D31 1.16888 0.00004 0.00000 0.00319 0.00319 1.17207 D32 -1.20974 -0.00015 0.00000 -0.00172 -0.00185 -1.21159 D33 0.96464 -0.00011 0.00000 -0.00080 -0.00086 0.96377 D34 2.96453 -0.00011 0.00000 -0.00104 -0.00109 2.96344 D35 1.00062 -0.00007 0.00000 -0.00268 -0.00307 0.99755 D36 -3.03322 -0.00021 0.00000 -0.00564 -0.00555 -3.03878 D37 -0.98427 0.00000 0.00000 -0.01870 -0.01727 -1.00154 D38 3.11208 0.00011 0.00000 0.00089 0.00035 3.11243 D39 -0.92177 -0.00004 0.00000 -0.00207 -0.00214 -0.92390 D40 1.12719 0.00017 0.00000 -0.01513 -0.01386 1.11333 D41 -1.12447 0.00021 0.00000 -0.00129 -0.00153 -1.12600 D42 1.12488 0.00006 0.00000 -0.00425 -0.00402 1.12086 D43 -3.10935 0.00027 0.00000 -0.01731 -0.01574 -3.12509 D44 1.56722 0.00000 0.00000 -0.00453 -0.00453 1.56269 D45 -2.71661 0.00000 0.00000 -0.00449 -0.00447 -2.72108 D46 -0.54162 0.00002 0.00000 -0.00439 -0.00432 -0.54593 D47 -1.16750 0.00001 0.00000 0.00030 0.00030 -1.16720 D48 0.83186 0.00001 0.00000 0.00034 0.00036 0.83222 D49 3.00685 0.00004 0.00000 0.00044 0.00052 3.00736 D50 -2.96041 0.00008 0.00000 0.00215 0.00219 -2.95822 D51 -0.96105 0.00008 0.00000 0.00219 0.00225 -0.95881 D52 1.21393 0.00010 0.00000 0.00229 0.00241 1.21634 D53 1.58793 0.00005 0.00000 0.19793 0.19691 1.78484 D54 -2.56515 0.00040 0.00000 0.19130 0.19228 -2.37286 D55 -0.50049 0.00147 0.00000 0.20625 0.20656 -0.29393 D56 -1.59222 0.00010 0.00000 -0.19380 -0.19276 -1.78498 D57 2.55948 -0.00023 0.00000 -0.18571 -0.18672 2.37276 D58 0.49618 -0.00137 0.00000 -0.20231 -0.20260 0.29359 D59 -0.00331 0.00000 0.00000 0.00171 0.00171 -0.00160 D60 -1.76676 -0.00026 0.00000 -0.00576 -0.00580 -1.77256 D61 1.89997 0.00025 0.00000 0.01930 0.01997 1.91994 D62 1.77603 0.00017 0.00000 -0.00349 -0.00347 1.77256 D63 0.01258 -0.00008 0.00000 -0.01095 -0.01097 0.00161 D64 -2.60387 0.00043 0.00000 0.01410 0.01479 -2.58909 D65 -1.91070 -0.00013 0.00000 -0.01066 -0.01139 -1.92209 D66 2.60904 -0.00038 0.00000 -0.01813 -0.01889 2.59015 D67 -0.00742 0.00013 0.00000 0.00692 0.00687 -0.00055 D68 -2.27402 0.00134 0.00000 0.11636 0.11717 -2.15685 D69 -0.30279 0.00125 0.00000 0.11996 0.12082 -0.18196 D70 2.35717 0.00090 0.00000 0.11659 0.11671 2.47388 D71 2.27765 -0.00144 0.00000 -0.11965 -0.12054 2.15711 D72 0.31416 -0.00143 0.00000 -0.13034 -0.13130 0.18286 D73 -2.36429 -0.00087 0.00000 -0.11052 -0.11084 -2.47514 D74 -0.00807 0.00001 0.00000 0.00325 0.00325 -0.00481 D75 -2.17447 -0.00006 0.00000 0.00168 0.00165 -2.17282 D76 2.08951 -0.00006 0.00000 0.00226 0.00221 2.09172 D77 -2.10636 0.00008 0.00000 0.00411 0.00415 -2.10220 D78 2.01042 0.00000 0.00000 0.00254 0.00255 2.01297 D79 -0.00878 0.00001 0.00000 0.00311 0.00311 -0.00567 D80 2.15871 0.00006 0.00000 0.00389 0.00392 2.16264 D81 -0.00769 -0.00001 0.00000 0.00232 0.00232 -0.00537 D82 -2.02690 -0.00001 0.00000 0.00289 0.00288 -2.02402 Item Value Threshold Converged? Maximum Force 0.002603 0.000450 NO RMS Force 0.000556 0.000300 NO Maximum Displacement 0.360635 0.001800 NO RMS Displacement 0.055203 0.001200 NO Predicted change in Energy=-1.118186D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.787870 0.706200 1.530232 2 6 0 -0.786127 -0.705619 1.529857 3 6 0 -1.107623 -1.366380 0.358513 4 6 0 -1.110698 1.367148 0.359425 5 1 0 -0.321884 1.246056 2.350698 6 1 0 -0.318424 -1.244741 2.349822 7 1 0 -0.969671 -2.445187 0.305348 8 1 0 -0.974387 2.446191 0.306696 9 6 0 2.580940 -0.001161 0.174367 10 6 0 0.716496 -0.691081 -0.872085 11 6 0 0.717460 0.692520 -0.871166 12 1 0 3.468128 -0.000778 -0.482659 13 1 0 0.388347 -1.344558 -1.668781 14 1 0 0.389198 1.348285 -1.665850 15 1 0 2.879312 -0.002493 1.226691 16 8 0 1.784770 1.143847 -0.096375 17 8 0 1.783600 -1.145075 -0.098475 18 6 0 -2.115347 0.778359 -0.608947 19 1 0 -3.113436 1.140308 -0.326091 20 1 0 -1.940631 1.169760 -1.620159 21 6 0 -2.116248 -0.779099 -0.606706 22 1 0 -1.947416 -1.173447 -1.617721 23 1 0 -3.113148 -1.139034 -0.317149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411820 0.000000 3 C 2.402240 1.382756 0.000000 4 C 1.382700 2.402420 2.733530 0.000000 5 H 1.087084 2.167565 3.378019 2.145241 0.000000 6 H 2.167552 1.087079 2.145447 3.378068 2.490800 7 H 3.385947 2.135231 1.088891 3.815327 4.269469 8 H 2.135275 3.386071 3.815250 1.088896 2.458461 9 C 3.699677 3.697398 3.937414 3.941409 3.836451 10 C 3.160164 2.833269 2.301697 3.015222 3.900905 11 C 2.834240 3.159190 3.013654 2.304700 3.430313 12 H 4.760784 4.758750 4.848705 4.852419 4.893536 13 H 3.977785 3.466831 2.519587 3.703256 4.834451 14 H 3.465934 3.976488 3.702422 2.520275 4.080288 15 H 3.747347 3.744561 4.302275 4.306768 3.615236 16 O 3.075038 3.560150 3.856695 2.939617 3.230574 17 O 3.562634 3.073774 2.935471 3.859780 4.018585 18 C 2.518629 2.922927 2.559569 1.514510 3.492099 19 H 3.007099 3.502622 3.282598 2.128932 3.868998 20 H 3.386548 3.843505 3.322808 2.155575 4.288808 21 C 2.921850 2.517841 1.514553 2.559476 4.008396 22 H 3.845416 3.387433 2.155916 3.326234 4.923891 23 H 3.496373 3.002384 2.128458 3.278492 4.538415 6 7 8 9 10 6 H 0.000000 7 H 2.458672 0.000000 8 H 4.269383 4.891381 0.000000 9 C 3.832154 4.312454 4.318263 0.000000 10 C 3.429035 2.703035 3.753809 2.246597 0.000000 11 C 3.898820 3.751774 2.706487 2.246528 1.383601 12 H 4.889618 5.127393 5.132901 1.103986 2.863503 13 H 4.081501 2.636813 4.486572 3.163759 1.081406 14 H 4.832198 4.485820 2.637366 3.164037 2.212736 15 H 3.609725 4.650839 4.657622 1.093807 3.091405 16 O 4.014057 4.541970 3.077582 1.420644 2.260507 17 O 3.228404 3.071461 4.546191 1.420821 1.394021 18 C 4.009512 3.541152 2.218526 4.824556 3.201224 19 H 4.545444 4.224952 2.584818 5.829179 4.280243 20 H 4.921598 4.209298 2.505129 5.003597 3.329064 21 C 3.491426 2.218633 3.541277 4.824815 2.846509 22 H 4.289533 2.504296 4.213306 5.009175 2.808038 23 H 3.864504 2.586123 4.221056 5.827433 3.895484 11 12 13 14 15 11 C 0.000000 12 H 2.863175 0.000000 13 H 2.212282 3.563381 0.000000 14 H 1.081345 3.563666 2.692845 0.000000 15 H 3.091545 1.807922 4.048432 4.048711 0.000000 16 O 1.393968 2.071974 3.258008 2.110134 2.064612 17 O 2.260633 2.072353 2.110068 3.258507 2.064495 18 C 2.846213 5.638989 3.449421 2.777519 5.378282 19 H 3.895304 6.681585 4.498873 3.755883 6.295249 20 H 2.802534 5.649667 3.427579 2.337106 5.719317 21 C 3.203983 5.639719 2.778622 3.453232 5.377740 22 H 3.337775 5.656115 2.342578 3.438199 5.723558 23 H 4.281949 6.681034 3.758938 4.502464 6.291641 16 17 18 19 20 16 O 0.000000 17 O 2.288923 0.000000 18 C 3.950598 4.377439 0.000000 19 H 4.903591 5.408859 1.098725 0.000000 20 H 4.025071 4.641539 1.098303 1.746698 0.000000 21 C 4.379052 3.949817 1.557460 2.181113 2.203629 22 H 4.649038 4.028572 2.203491 2.895061 2.343218 23 H 5.408316 4.901633 2.181088 2.279359 2.898821 21 22 23 21 C 0.000000 22 H 1.098256 0.000000 23 H 1.098729 1.746884 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.818496 -0.707249 1.466604 2 6 0 0.816165 0.704569 1.467564 3 6 0 1.102790 1.366519 0.287868 4 6 0 1.107008 -1.367007 0.286206 5 1 0 0.377072 -1.248043 2.299934 6 1 0 0.372568 1.242753 2.301423 7 1 0 0.962893 2.445314 0.239765 8 1 0 0.969646 -2.446061 0.236529 9 6 0 -2.589035 -0.000140 0.211082 10 6 0 -0.756469 0.691529 -0.889143 11 6 0 -0.756840 -0.692072 -0.889453 12 1 0 -3.495170 -0.000321 -0.419558 13 1 0 -0.452168 1.345863 -1.694554 14 1 0 -0.451832 -1.346982 -1.694046 15 1 0 -2.856319 0.000120 1.271729 16 8 0 -1.800707 -1.144558 -0.084007 17 8 0 -1.800536 1.144365 -0.084061 18 6 0 2.082491 -0.776912 -0.710769 19 1 0 3.088618 -1.138680 -0.457729 20 1 0 1.878260 -1.167483 -1.716758 21 6 0 2.082821 0.780543 -0.707140 22 1 0 1.884155 1.175724 -1.712391 23 1 0 3.087661 1.140652 -0.446711 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9521818 0.9973128 0.9259924 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 648.8378142782 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= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\ex2\hopefully correct\endo b3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.001789 0.001346 0.000693 Ang= 0.27 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) = -500.490577017 A.U. after 12 cycles NFock= 12 Conv=0.67D-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 0.000038547 -0.000079582 -0.000132181 2 6 0.000079158 0.000092122 -0.000092556 3 6 0.000003663 0.000076709 0.000112499 4 6 0.000069010 -0.000099509 0.000099700 5 1 -0.000013461 -0.000005211 0.000013863 6 1 -0.000010519 0.000006154 0.000010287 7 1 0.000033250 -0.000007635 0.000039376 8 1 0.000028535 0.000006778 0.000051712 9 6 -0.000272322 -0.000087656 -0.001215729 10 6 0.000820394 0.000324934 0.000292985 11 6 0.000942465 -0.000332594 0.000361977 12 1 0.000596852 -0.000023116 0.000269392 13 1 -0.000087178 -0.000011704 0.000064678 14 1 -0.000059298 0.000005331 0.000045713 15 1 -0.000223115 0.000023142 -0.000128040 16 8 -0.001020644 -0.000080713 0.000150986 17 8 -0.000847257 0.000189793 0.000145874 18 6 -0.000030972 0.000072464 -0.000002814 19 1 -0.000007659 0.000006203 -0.000012779 20 1 -0.000006772 0.000018066 -0.000018668 21 6 -0.000035524 -0.000067542 -0.000005001 22 1 0.000011888 -0.000019854 -0.000018225 23 1 -0.000009044 -0.000006580 -0.000033051 ------------------------------------------------------------------- Cartesian Forces: Max 0.001215729 RMS 0.000295566 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000946896 RMS 0.000149161 Search for a saddle point. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.03891 0.00022 0.00190 0.00407 0.00439 Eigenvalues --- 0.01344 0.01442 0.01498 0.01600 0.02303 Eigenvalues --- 0.02369 0.02528 0.02833 0.03217 0.03483 Eigenvalues --- 0.03606 0.04080 0.04362 0.04642 0.05188 Eigenvalues --- 0.05189 0.05473 0.07199 0.07204 0.07503 Eigenvalues --- 0.07548 0.07941 0.08524 0.09195 0.09437 Eigenvalues --- 0.09533 0.10113 0.10658 0.10959 0.11803 Eigenvalues --- 0.11867 0.12629 0.14564 0.18601 0.18981 Eigenvalues --- 0.23125 0.25513 0.25780 0.25890 0.28657 Eigenvalues --- 0.29153 0.29885 0.30411 0.31510 0.31910 Eigenvalues --- 0.31963 0.32745 0.33964 0.35269 0.35271 Eigenvalues --- 0.35973 0.36064 0.37265 0.38791 0.39082 Eigenvalues --- 0.41526 0.41589 0.43838 Eigenvectors required to have negative eigenvalues: R7 R10 D64 D66 D70 1 -0.56229 -0.56147 0.17449 -0.17441 -0.15653 D73 R16 D13 D7 D26 1 0.15618 0.12390 -0.11773 0.11759 0.11207 RFO step: Lambda0=5.579056356D-07 Lambda=-2.02525235D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00448548 RMS(Int)= 0.00001328 Iteration 2 RMS(Cart)= 0.00001527 RMS(Int)= 0.00000450 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000450 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66795 -0.00015 0.00000 -0.00073 -0.00073 2.66722 R2 2.61292 -0.00012 0.00000 0.00057 0.00058 2.61350 R3 2.05429 0.00000 0.00000 -0.00002 -0.00002 2.05428 R4 2.61303 -0.00009 0.00000 -0.00037 -0.00037 2.61266 R5 2.05428 0.00000 0.00000 0.00005 0.00005 2.05433 R6 2.05771 0.00001 0.00000 0.00005 0.00005 2.05775 R7 4.34958 -0.00003 0.00000 0.00708 0.00708 4.35666 R8 2.86209 0.00002 0.00000 -0.00016 -0.00016 2.86193 R9 2.05772 0.00001 0.00000 0.00007 0.00007 2.05779 R10 4.35525 -0.00004 0.00000 -0.01356 -0.01356 4.34169 R11 2.86201 0.00002 0.00000 0.00059 0.00059 2.86260 R12 2.08623 0.00032 0.00000 0.00095 0.00095 2.08719 R13 2.06700 -0.00019 0.00000 -0.00044 -0.00044 2.06656 R14 2.68463 -0.00009 0.00000 -0.00053 -0.00053 2.68410 R15 2.68496 -0.00020 0.00000 -0.00007 -0.00007 2.68489 R16 2.61463 -0.00031 0.00000 -0.00041 -0.00041 2.61422 R17 2.04356 -0.00001 0.00000 -0.00021 -0.00021 2.04336 R18 2.63432 -0.00087 0.00000 -0.00384 -0.00384 2.63048 R19 2.04345 -0.00001 0.00000 0.00025 0.00025 2.04369 R20 2.63422 -0.00095 0.00000 -0.00161 -0.00161 2.63260 R21 2.07629 0.00001 0.00000 -0.00006 -0.00006 2.07623 R22 2.07549 0.00002 0.00000 -0.00002 -0.00002 2.07548 R23 2.94317 0.00002 0.00000 0.00036 0.00036 2.94353 R24 2.07540 0.00002 0.00000 0.00021 0.00021 2.07561 R25 2.07630 0.00000 0.00000 0.00005 0.00005 2.07635 A1 2.06926 0.00001 0.00000 -0.00086 -0.00086 2.06840 A2 2.09010 -0.00001 0.00000 0.00032 0.00032 2.09043 A3 2.09645 0.00000 0.00000 0.00058 0.00058 2.09703 A4 2.06894 0.00000 0.00000 0.00049 0.00048 2.06942 A5 2.09009 -0.00001 0.00000 0.00008 0.00008 2.09017 A6 2.09671 0.00001 0.00000 -0.00019 -0.00019 2.09652 A7 2.07754 -0.00002 0.00000 -0.00028 -0.00028 2.07726 A8 1.69960 -0.00007 0.00000 -0.00238 -0.00238 1.69721 A9 2.10529 0.00006 0.00000 0.00180 0.00179 2.10707 A10 1.73571 0.00001 0.00000 0.00030 0.00030 1.73601 A11 2.02353 -0.00002 0.00000 0.00034 0.00034 2.02387 A12 1.64414 0.00004 0.00000 -0.00229 -0.00229 1.64185 A13 2.07769 -0.00002 0.00000 -0.00083 -0.00083 2.07686 A14 1.69814 -0.00006 0.00000 0.00274 0.00274 1.70088 A15 2.10651 0.00005 0.00000 -0.00171 -0.00173 2.10478 A16 1.73647 0.00001 0.00000 -0.00052 -0.00052 1.73595 A17 2.02342 -0.00002 0.00000 0.00006 0.00006 2.02348 A18 1.64184 0.00005 0.00000 0.00376 0.00376 1.64560 A19 1.93195 -0.00020 0.00000 -0.00229 -0.00229 1.92966 A20 1.91418 0.00038 0.00000 0.00387 0.00387 1.91805 A21 1.91450 0.00035 0.00000 0.00359 0.00358 1.91808 A22 1.91474 -0.00029 0.00000 -0.00220 -0.00220 1.91254 A23 1.91436 -0.00025 0.00000 -0.00288 -0.00288 1.91149 A24 1.87318 0.00002 0.00000 -0.00002 -0.00002 1.87316 A25 1.86878 0.00002 0.00000 -0.00236 -0.00237 1.86641 A26 1.54690 -0.00001 0.00000 -0.00429 -0.00429 1.54262 A27 1.78688 -0.00023 0.00000 -0.00089 -0.00088 1.78599 A28 2.22054 0.00002 0.00000 0.00171 0.00169 2.22224 A29 1.90157 0.00012 0.00000 0.00080 0.00080 1.90236 A30 2.03122 -0.00004 0.00000 0.00172 0.00171 2.03293 A31 1.86766 0.00001 0.00000 0.00257 0.00256 1.87022 A32 1.54488 0.00001 0.00000 0.00325 0.00325 1.54813 A33 1.78830 -0.00025 0.00000 -0.00193 -0.00193 1.78638 A34 2.22149 0.00000 0.00000 -0.00215 -0.00216 2.21933 A35 1.90146 0.00016 0.00000 -0.00013 -0.00014 1.90133 A36 2.03148 -0.00005 0.00000 -0.00005 -0.00005 2.03142 A37 1.84842 -0.00021 0.00000 -0.00063 -0.00064 1.84779 A38 1.84829 -0.00019 0.00000 -0.00089 -0.00089 1.84739 A39 1.88590 0.00002 0.00000 -0.00045 -0.00044 1.88546 A40 1.92264 0.00001 0.00000 0.00031 0.00032 1.92296 A41 1.96951 -0.00005 0.00000 -0.00029 -0.00031 1.96920 A42 1.83811 -0.00001 0.00000 0.00045 0.00045 1.83855 A43 1.90554 0.00001 0.00000 0.00013 0.00014 1.90568 A44 1.93669 0.00002 0.00000 -0.00012 -0.00011 1.93658 A45 1.96957 -0.00005 0.00000 -0.00045 -0.00047 1.96911 A46 1.92310 0.00001 0.00000 -0.00045 -0.00044 1.92266 A47 1.88521 0.00003 0.00000 0.00120 0.00121 1.88642 A48 1.93655 0.00003 0.00000 0.00031 0.00032 1.93687 A49 1.90551 0.00001 0.00000 -0.00008 -0.00008 1.90543 A50 1.83844 -0.00002 0.00000 -0.00051 -0.00052 1.83792 D1 -0.00020 -0.00001 0.00000 -0.00090 -0.00090 -0.00110 D2 2.89227 0.00001 0.00000 0.00072 0.00072 2.89300 D3 -2.89294 -0.00002 0.00000 -0.00118 -0.00119 -2.89413 D4 -0.00047 0.00000 0.00000 0.00044 0.00044 -0.00003 D5 -2.98680 0.00001 0.00000 -0.00170 -0.00170 -2.98849 D6 -1.15166 -0.00003 0.00000 -0.00087 -0.00087 -1.15254 D7 0.57904 0.00000 0.00000 0.00490 0.00489 0.58393 D8 -0.09499 0.00002 0.00000 -0.00145 -0.00145 -0.09643 D9 1.74015 -0.00002 0.00000 -0.00063 -0.00063 1.73952 D10 -2.81233 0.00001 0.00000 0.00514 0.00514 -2.80719 D11 2.98789 -0.00001 0.00000 -0.00238 -0.00238 2.98551 D12 1.15280 0.00002 0.00000 -0.00120 -0.00120 1.15161 D13 -0.58126 0.00000 0.00000 0.00259 0.00259 -0.57866 D14 0.09639 -0.00002 0.00000 -0.00405 -0.00405 0.09235 D15 -1.73869 0.00001 0.00000 -0.00286 -0.00287 -1.74156 D16 2.81043 -0.00001 0.00000 0.00092 0.00093 2.81136 D17 -0.99488 -0.00001 0.00000 -0.00387 -0.00386 -0.99874 D18 3.04146 -0.00003 0.00000 -0.00357 -0.00358 3.03788 D19 1.00413 0.00002 0.00000 -0.00426 -0.00426 0.99987 D20 -3.10981 0.00003 0.00000 -0.00299 -0.00299 -3.11280 D21 0.92653 0.00001 0.00000 -0.00270 -0.00270 0.92383 D22 -1.11080 0.00006 0.00000 -0.00339 -0.00339 -1.11419 D23 1.12811 0.00004 0.00000 -0.00288 -0.00288 1.12524 D24 -1.11873 0.00002 0.00000 -0.00259 -0.00259 -1.12132 D25 3.12713 0.00008 0.00000 -0.00327 -0.00328 3.12385 D26 0.55358 -0.00002 0.00000 -0.00880 -0.00880 0.54479 D27 2.72895 -0.00002 0.00000 -0.00906 -0.00906 2.71989 D28 -1.55456 -0.00002 0.00000 -0.00923 -0.00924 -1.56380 D29 -3.00297 0.00000 0.00000 -0.00413 -0.00413 -3.00710 D30 -0.82760 0.00000 0.00000 -0.00439 -0.00439 -0.83199 D31 1.17207 -0.00001 0.00000 -0.00457 -0.00457 1.16750 D32 -1.21159 0.00002 0.00000 -0.00491 -0.00491 -1.21651 D33 0.96377 0.00002 0.00000 -0.00518 -0.00518 0.95860 D34 2.96344 0.00002 0.00000 -0.00535 -0.00535 2.95809 D35 0.99755 0.00002 0.00000 -0.00368 -0.00368 0.99387 D36 -3.03878 0.00003 0.00000 -0.00422 -0.00421 -3.04299 D37 -1.00154 -0.00004 0.00000 -0.00366 -0.00366 -1.00520 D38 3.11243 -0.00002 0.00000 -0.00392 -0.00393 3.10850 D39 -0.92390 -0.00001 0.00000 -0.00446 -0.00446 -0.92836 D40 1.11333 -0.00008 0.00000 -0.00391 -0.00391 1.10942 D41 -1.12600 -0.00003 0.00000 -0.00310 -0.00311 -1.12911 D42 1.12086 -0.00002 0.00000 -0.00364 -0.00364 1.11722 D43 -3.12509 -0.00010 0.00000 -0.00309 -0.00309 -3.12818 D44 1.56269 0.00001 0.00000 -0.01120 -0.01120 1.55150 D45 -2.72108 0.00001 0.00000 -0.01075 -0.01074 -2.73182 D46 -0.54593 0.00001 0.00000 -0.01087 -0.01087 -0.55681 D47 -1.16720 0.00001 0.00000 -0.00461 -0.00461 -1.17181 D48 0.83222 0.00001 0.00000 -0.00416 -0.00416 0.82806 D49 3.00736 0.00001 0.00000 -0.00429 -0.00429 3.00307 D50 -2.95822 -0.00002 0.00000 -0.00597 -0.00597 -2.96419 D51 -0.95881 -0.00002 0.00000 -0.00552 -0.00552 -0.96433 D52 1.21634 -0.00002 0.00000 -0.00565 -0.00565 1.21069 D53 1.78484 0.00032 0.00000 0.00556 0.00556 1.79040 D54 -2.37286 0.00014 0.00000 0.00379 0.00379 -2.36908 D55 -0.29393 -0.00031 0.00000 -0.00089 -0.00089 -0.29483 D56 -1.78498 -0.00036 0.00000 -0.00265 -0.00266 -1.78764 D57 2.37276 -0.00017 0.00000 -0.00027 -0.00026 2.37250 D58 0.29359 0.00030 0.00000 0.00398 0.00398 0.29757 D59 -0.00160 0.00000 0.00000 0.00443 0.00443 0.00283 D60 -1.77256 -0.00002 0.00000 -0.00108 -0.00107 -1.77362 D61 1.91994 -0.00022 0.00000 0.00338 0.00338 1.92332 D62 1.77256 0.00001 0.00000 -0.00251 -0.00251 1.77005 D63 0.00161 0.00000 0.00000 -0.00801 -0.00801 -0.00640 D64 -2.58909 -0.00020 0.00000 -0.00356 -0.00356 -2.59265 D65 -1.92209 0.00020 0.00000 0.00622 0.00622 -1.91587 D66 2.59015 0.00018 0.00000 0.00071 0.00072 2.59087 D67 -0.00055 -0.00001 0.00000 0.00516 0.00517 0.00462 D68 -2.15685 -0.00015 0.00000 -0.00280 -0.00279 -2.15965 D69 -0.18196 -0.00019 0.00000 -0.00556 -0.00557 -0.18753 D70 2.47388 -0.00001 0.00000 0.00213 0.00213 2.47601 D71 2.15711 0.00015 0.00000 -0.00061 -0.00062 2.15650 D72 0.18286 0.00020 0.00000 -0.00255 -0.00255 0.18031 D73 -2.47514 0.00002 0.00000 0.00210 0.00211 -2.47303 D74 -0.00481 0.00000 0.00000 0.01201 0.01201 0.00719 D75 -2.17282 0.00002 0.00000 0.01269 0.01269 -2.16013 D76 2.09172 0.00001 0.00000 0.01318 0.01318 2.10490 D77 -2.10220 -0.00001 0.00000 0.01267 0.01267 -2.08953 D78 2.01297 0.00001 0.00000 0.01335 0.01335 2.02633 D79 -0.00567 0.00001 0.00000 0.01384 0.01384 0.00817 D80 2.16264 -0.00001 0.00000 0.01211 0.01211 2.17474 D81 -0.00537 0.00001 0.00000 0.01279 0.01279 0.00742 D82 -2.02402 0.00000 0.00000 0.01329 0.01328 -2.01073 Item Value Threshold Converged? Maximum Force 0.000947 0.000450 NO RMS Force 0.000149 0.000300 YES Maximum Displacement 0.021666 0.001800 NO RMS Displacement 0.004485 0.001200 NO Predicted change in Energy=-9.882265D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.784036 0.705028 1.529327 2 6 0 -0.786676 -0.706403 1.529640 3 6 0 -1.110699 -1.367225 0.359259 4 6 0 -1.104587 1.365505 0.357269 5 1 0 -0.317013 1.244137 2.349684 6 1 0 -0.321563 -1.246658 2.350364 7 1 0 -0.973763 -2.446212 0.306586 8 1 0 -0.966353 2.444343 0.304555 9 6 0 2.578907 0.002364 0.173316 10 6 0 0.718222 -0.692391 -0.871478 11 6 0 0.715297 0.690991 -0.872226 12 1 0 3.470281 0.000964 -0.478874 13 1 0 0.388406 -1.349145 -1.664636 14 1 0 0.387026 1.343099 -1.670088 15 1 0 2.873549 0.004179 1.226448 16 8 0 1.781832 1.145794 -0.099942 17 8 0 1.781853 -1.142847 -0.094683 18 6 0 -2.115782 0.779242 -0.606299 19 1 0 -3.111933 1.139424 -0.314626 20 1 0 -1.948627 1.174021 -1.617466 21 6 0 -2.115194 -0.778404 -0.609188 22 1 0 -1.940244 -1.169624 -1.620498 23 1 0 -3.113563 -1.140162 -0.326962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411434 0.000000 3 C 2.402083 1.382558 0.000000 4 C 1.383005 2.401734 2.732738 0.000000 5 H 1.087076 2.167409 3.378008 2.145861 0.000000 6 H 2.167271 1.087103 2.145174 3.377714 2.490799 7 H 3.385470 2.134900 1.088916 3.814298 4.268987 8 H 2.135069 3.385309 3.814692 1.088935 2.458595 9 C 3.693493 3.697176 3.939992 3.931936 3.829482 10 C 3.158073 2.833775 2.305443 3.011210 3.898427 11 C 2.831193 3.158733 3.014477 2.297522 3.428169 12 H 4.756868 4.759851 4.853842 4.846702 4.887721 13 H 3.974374 3.463716 2.518689 3.699520 4.830889 14 H 3.466234 3.976971 3.702336 2.517060 4.082161 15 H 3.736423 3.740868 4.301976 4.293512 3.602616 16 O 3.071232 3.561376 3.859127 2.930653 3.227303 17 O 3.554692 3.070219 2.936539 3.850665 4.009721 18 C 2.517927 2.921626 2.559261 1.514821 3.491351 19 H 3.001328 3.495028 3.277552 2.128848 3.862783 20 H 3.387999 3.845830 3.326785 2.156073 4.290147 21 C 2.923320 2.518874 1.514467 2.559631 4.009869 22 H 3.843506 3.386542 2.155605 3.322162 4.921734 23 H 3.503888 3.008242 2.129301 3.283675 4.546428 6 7 8 9 10 6 H 0.000000 7 H 2.457910 0.000000 8 H 4.269025 4.890561 0.000000 9 C 3.835665 4.316798 4.306896 0.000000 10 C 3.430544 2.706758 3.749659 2.244198 0.000000 11 C 3.900596 3.752941 2.699445 2.245085 1.383385 12 H 4.892774 5.133726 5.125191 1.104491 2.865084 13 H 4.078576 2.635294 4.483707 3.162742 1.081297 14 H 4.834561 4.485295 2.635069 3.162285 2.211490 15 H 3.610613 4.653210 4.642104 1.093574 3.087383 16 O 4.018967 4.545445 3.066327 1.420363 2.259526 17 O 3.226978 3.074605 4.536513 1.420784 1.391988 18 C 4.008160 3.541345 2.218874 4.821975 3.204310 19 H 4.536708 4.220718 2.586448 5.823801 4.282023 20 H 4.924500 4.214075 2.504545 5.007819 3.339473 21 C 3.492180 2.218803 3.541308 4.822498 2.846830 22 H 4.288800 2.505478 4.208925 5.001405 2.802896 23 H 3.869713 2.585710 4.225872 5.827509 3.896098 11 12 13 14 15 11 C 0.000000 12 H 2.867193 0.000000 13 H 2.212899 3.567461 0.000000 14 H 1.081476 3.567460 2.692250 0.000000 15 H 3.087749 1.806716 4.045464 4.045420 0.000000 16 O 1.393113 2.074870 3.258009 2.109448 2.062630 17 O 2.259441 2.075258 2.109266 3.256896 2.062245 18 C 2.844910 5.641458 3.452690 2.777343 5.371509 19 H 3.893546 6.681962 4.501986 3.757856 6.284082 20 H 2.808059 5.660126 3.439523 2.342357 5.719245 21 C 3.199998 5.641092 2.776279 3.447810 5.373039 22 H 3.327716 5.652199 2.335977 3.425262 5.714500 23 H 4.279089 6.683730 3.754575 4.497188 6.290319 16 17 18 19 20 16 O 0.000000 17 O 2.288647 0.000000 18 C 3.947423 4.375812 0.000000 19 H 4.898476 5.404283 1.098691 0.000000 20 H 4.027406 4.647927 1.098294 1.746960 0.000000 21 C 4.375920 3.947721 1.557649 2.181358 2.203709 22 H 4.639730 4.022789 2.203972 2.899976 2.343662 23 H 5.407589 4.900924 2.181217 2.279619 2.894463 21 22 23 21 C 0.000000 22 H 1.098367 0.000000 23 H 1.098755 1.746649 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.813089 -0.701348 1.468986 2 6 0 0.817307 0.710074 1.464979 3 6 0 1.107775 1.367026 0.283662 4 6 0 1.098568 -1.365689 0.290065 5 1 0 0.369604 -1.237455 2.304236 6 1 0 0.376942 1.253324 2.297297 7 1 0 0.970560 2.446015 0.231763 8 1 0 0.957655 -2.444512 0.244649 9 6 0 -2.587206 0.001316 0.209565 10 6 0 -0.757030 0.690731 -0.891156 11 6 0 -0.755666 -0.692650 -0.887831 12 1 0 -3.497230 0.001847 -0.416342 13 1 0 -0.449768 1.344728 -1.695570 14 1 0 -0.451542 -1.347520 -1.692968 15 1 0 -2.850995 0.002985 1.270846 16 8 0 -1.799717 -1.143876 -0.083394 17 8 0 -1.797039 1.144769 -0.085016 18 6 0 2.081867 -0.783506 -0.704354 19 1 0 3.085704 -1.144014 -0.440788 20 1 0 1.884839 -1.181088 -1.709023 21 6 0 2.082927 0.774125 -0.711906 22 1 0 1.878977 1.162546 -1.718853 23 1 0 3.089509 1.135521 -0.460018 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9528941 0.9986151 0.9271144 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 649.0818438318 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= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\ex2\hopefully correct\endo b3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001775 0.000181 0.000693 Ang= 0.22 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) = -500.490584797 A.U. after 10 cycles NFock= 10 Conv=0.34D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000025992 0.000040673 -0.000070187 2 6 -0.000033617 0.000001948 0.000068128 3 6 0.000094301 -0.000052547 -0.000060808 4 6 -0.000081860 -0.000024950 0.000085114 5 1 0.000035306 -0.000006240 -0.000018856 6 1 0.000005152 -0.000001069 -0.000006989 7 1 -0.000041340 -0.000008571 0.000032064 8 1 0.000021460 -0.000004624 -0.000005747 9 6 0.000128073 -0.000057264 0.000126761 10 6 -0.000354317 0.000044964 -0.000037844 11 6 0.000131879 -0.000011488 -0.000255879 12 1 -0.000022587 -0.000019051 -0.000029866 13 1 0.000011348 0.000022712 -0.000040862 14 1 -0.000039511 0.000003795 0.000022503 15 1 0.000030553 0.000025324 0.000028547 16 8 -0.000169483 -0.000038095 0.000107843 17 8 0.000214451 0.000050010 0.000076009 18 6 0.000086424 0.000023352 -0.000009847 19 1 -0.000005228 0.000003090 -0.000004888 20 1 0.000005331 -0.000002672 -0.000004101 21 6 -0.000055294 0.000011108 -0.000010943 22 1 0.000000999 0.000006527 0.000007087 23 1 0.000011968 -0.000006931 0.000002762 ------------------------------------------------------------------- Cartesian Forces: Max 0.000354317 RMS 0.000077289 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000259888 RMS 0.000033630 Search for a saddle point. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03892 -0.00017 0.00247 0.00403 0.00470 Eigenvalues --- 0.01344 0.01446 0.01500 0.01604 0.02304 Eigenvalues --- 0.02371 0.02528 0.02839 0.03215 0.03501 Eigenvalues --- 0.03608 0.04080 0.04362 0.04645 0.05188 Eigenvalues --- 0.05189 0.05474 0.07199 0.07204 0.07503 Eigenvalues --- 0.07548 0.07945 0.08524 0.09192 0.09440 Eigenvalues --- 0.09556 0.10147 0.10659 0.10958 0.11804 Eigenvalues --- 0.11868 0.12632 0.14564 0.18600 0.18981 Eigenvalues --- 0.23122 0.25515 0.25794 0.25892 0.28658 Eigenvalues --- 0.29168 0.29885 0.30412 0.31510 0.31911 Eigenvalues --- 0.31969 0.32752 0.33970 0.35270 0.35271 Eigenvalues --- 0.35973 0.36064 0.37344 0.38792 0.39097 Eigenvalues --- 0.41529 0.41593 0.43838 Eigenvectors required to have negative eigenvalues: R7 R10 D64 D66 D70 1 -0.56302 -0.56106 0.17457 -0.17418 -0.15656 D73 R16 D13 D7 D26 1 0.15621 0.12373 -0.11808 0.11697 0.11235 RFO step: Lambda0=1.086542224D-09 Lambda=-1.66034828D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06233189 RMS(Int)= 0.00240943 Iteration 2 RMS(Cart)= 0.00301104 RMS(Int)= 0.00063762 Iteration 3 RMS(Cart)= 0.00000399 RMS(Int)= 0.00063762 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00063762 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66722 0.00001 0.00000 0.00035 0.00028 2.66751 R2 2.61350 -0.00006 0.00000 -0.00340 -0.00342 2.61008 R3 2.05428 0.00000 0.00000 0.00020 0.00020 2.05447 R4 2.61266 0.00003 0.00000 0.00288 0.00284 2.61549 R5 2.05433 0.00000 0.00000 -0.00049 -0.00049 2.05384 R6 2.05775 0.00000 0.00000 0.00066 0.00066 2.05841 R7 4.35666 -0.00002 0.00000 -0.01522 -0.01527 4.34138 R8 2.86193 0.00003 0.00000 0.00075 0.00083 2.86275 R9 2.05779 0.00000 0.00000 -0.00067 -0.00067 2.05711 R10 4.34169 -0.00003 0.00000 0.00517 0.00512 4.34681 R11 2.86260 -0.00003 0.00000 -0.00126 -0.00115 2.86144 R12 2.08719 0.00000 0.00000 0.00027 0.00027 2.08745 R13 2.06656 0.00003 0.00000 0.00072 0.00072 2.06727 R14 2.68410 0.00008 0.00000 0.00207 0.00238 2.68648 R15 2.68489 -0.00001 0.00000 -0.00205 -0.00178 2.68311 R16 2.61422 -0.00007 0.00000 -0.00082 -0.00136 2.61286 R17 2.04336 0.00001 0.00000 0.00071 0.00071 2.04406 R18 2.63048 0.00026 0.00000 0.00923 0.00908 2.63956 R19 2.04369 0.00000 0.00000 -0.00054 -0.00054 2.04315 R20 2.63260 0.00003 0.00000 0.00308 0.00300 2.63560 R21 2.07623 0.00001 0.00000 0.00091 0.00091 2.07714 R22 2.07548 0.00000 0.00000 -0.00181 -0.00181 2.07366 R23 2.94353 0.00003 0.00000 0.00033 0.00056 2.94409 R24 2.07561 -0.00001 0.00000 0.00147 0.00147 2.07708 R25 2.07635 -0.00001 0.00000 -0.00088 -0.00088 2.07547 A1 2.06840 0.00002 0.00000 -0.00093 -0.00173 2.06666 A2 2.09043 -0.00001 0.00000 -0.00055 -0.00015 2.09028 A3 2.09703 -0.00001 0.00000 0.00302 0.00340 2.10043 A4 2.06942 -0.00001 0.00000 0.00115 0.00032 2.06974 A5 2.09017 0.00001 0.00000 -0.00009 0.00028 2.09045 A6 2.09652 0.00000 0.00000 -0.00480 -0.00446 2.09206 A7 2.07726 -0.00001 0.00000 -0.00474 -0.00472 2.07254 A8 1.69721 -0.00002 0.00000 -0.00763 -0.00707 1.69014 A9 2.10707 -0.00001 0.00000 0.01584 0.01475 2.12182 A10 1.73601 0.00003 0.00000 0.01739 0.01765 1.75365 A11 2.02387 0.00001 0.00000 -0.00625 -0.00520 2.01867 A12 1.64185 -0.00001 0.00000 -0.02088 -0.02166 1.62020 A13 2.07686 -0.00001 0.00000 0.00295 0.00294 2.07980 A14 1.70088 -0.00001 0.00000 0.00123 0.00177 1.70265 A15 2.10478 0.00002 0.00000 -0.01440 -0.01539 2.08939 A16 1.73595 -0.00001 0.00000 -0.01386 -0.01367 1.72228 A17 2.02348 0.00000 0.00000 0.00713 0.00813 2.03161 A18 1.64560 -0.00001 0.00000 0.02264 0.02187 1.66748 A19 1.92966 0.00001 0.00000 0.00222 0.00222 1.93188 A20 1.91805 0.00001 0.00000 -0.00113 -0.00107 1.91698 A21 1.91808 0.00000 0.00000 -0.00191 -0.00186 1.91622 A22 1.91254 0.00003 0.00000 0.00040 0.00031 1.91286 A23 1.91149 0.00005 0.00000 0.00481 0.00474 1.91622 A24 1.87316 -0.00010 0.00000 -0.00456 -0.00453 1.86863 A25 1.86641 0.00002 0.00000 0.00466 0.00345 1.86986 A26 1.54262 0.00002 0.00000 -0.00091 -0.00038 1.54224 A27 1.78599 0.00000 0.00000 0.01696 0.01762 1.80362 A28 2.22224 -0.00002 0.00000 -0.00255 -0.00296 2.21928 A29 1.90236 -0.00005 0.00000 -0.00795 -0.00764 1.89472 A30 2.03293 0.00005 0.00000 0.00065 0.00059 2.03352 A31 1.87022 0.00000 0.00000 -0.00378 -0.00496 1.86526 A32 1.54813 0.00000 0.00000 0.00815 0.00867 1.55680 A33 1.78638 -0.00007 0.00000 -0.03335 -0.03276 1.75362 A34 2.21933 0.00001 0.00000 0.00631 0.00585 2.22518 A35 1.90133 0.00000 0.00000 0.00373 0.00385 1.90518 A36 2.03142 0.00002 0.00000 0.00377 0.00376 2.03518 A37 1.84779 0.00010 0.00000 -0.00096 -0.00129 1.84650 A38 1.84739 0.00006 0.00000 0.00323 0.00275 1.85014 A39 1.88546 -0.00001 0.00000 -0.01109 -0.01010 1.87536 A40 1.92296 0.00000 0.00000 0.00808 0.00932 1.93228 A41 1.96920 0.00001 0.00000 0.00229 -0.00134 1.96786 A42 1.83855 0.00000 0.00000 0.00378 0.00326 1.84181 A43 1.90568 -0.00001 0.00000 -0.00197 -0.00089 1.90479 A44 1.93658 0.00000 0.00000 -0.00142 -0.00040 1.93618 A45 1.96911 -0.00001 0.00000 -0.00269 -0.00623 1.96287 A46 1.92266 0.00000 0.00000 -0.00840 -0.00732 1.91534 A47 1.88642 0.00000 0.00000 0.01156 0.01267 1.89909 A48 1.93687 0.00000 0.00000 0.00092 0.00179 1.93866 A49 1.90543 0.00001 0.00000 0.00267 0.00384 1.90927 A50 1.83792 0.00000 0.00000 -0.00365 -0.00416 1.83376 D1 -0.00110 0.00002 0.00000 0.04381 0.04382 0.04273 D2 2.89300 0.00000 0.00000 0.02633 0.02639 2.91939 D3 -2.89413 0.00002 0.00000 0.03652 0.03648 -2.85765 D4 -0.00003 0.00001 0.00000 0.01904 0.01905 0.01901 D5 -2.98849 0.00001 0.00000 -0.00456 -0.00470 -2.99319 D6 -1.15254 -0.00001 0.00000 -0.01929 -0.01890 -1.17144 D7 0.58393 -0.00003 0.00000 0.00495 0.00435 0.58829 D8 -0.09643 0.00000 0.00000 0.00223 0.00216 -0.09427 D9 1.73952 -0.00002 0.00000 -0.01251 -0.01204 1.72749 D10 -2.80719 -0.00003 0.00000 0.01174 0.01122 -2.79597 D11 2.98551 0.00000 0.00000 -0.00205 -0.00183 2.98368 D12 1.15161 -0.00003 0.00000 -0.01655 -0.01697 1.13463 D13 -0.57866 0.00000 0.00000 0.00938 0.01005 -0.56862 D14 0.09235 0.00002 0.00000 0.01481 0.01492 0.10727 D15 -1.74156 -0.00001 0.00000 0.00030 -0.00022 -1.74178 D16 2.81136 0.00002 0.00000 0.02624 0.02680 2.83816 D17 -0.99874 0.00000 0.00000 -0.05884 -0.05920 -1.05794 D18 3.03788 0.00001 0.00000 -0.05676 -0.05663 2.98126 D19 0.99987 -0.00004 0.00000 -0.05855 -0.05861 0.94126 D20 -3.11280 0.00001 0.00000 -0.05616 -0.05670 3.11368 D21 0.92383 0.00001 0.00000 -0.05408 -0.05413 0.86970 D22 -1.11419 -0.00004 0.00000 -0.05586 -0.05611 -1.17030 D23 1.12524 -0.00001 0.00000 -0.04794 -0.04919 1.07604 D24 -1.12132 0.00000 0.00000 -0.04586 -0.04662 -1.16794 D25 3.12385 -0.00005 0.00000 -0.04765 -0.04861 3.07524 D26 0.54479 -0.00001 0.00000 -0.11501 -0.11492 0.42987 D27 2.71989 -0.00001 0.00000 -0.12222 -0.12262 2.59727 D28 -1.56380 -0.00001 0.00000 -0.12458 -0.12449 -1.68828 D29 -3.00710 -0.00001 0.00000 -0.10377 -0.10346 -3.11056 D30 -0.83199 -0.00002 0.00000 -0.11098 -0.11117 -0.94316 D31 1.16750 -0.00002 0.00000 -0.11334 -0.11303 1.05447 D32 -1.21651 0.00002 0.00000 -0.09606 -0.09556 -1.31206 D33 0.95860 0.00002 0.00000 -0.10327 -0.10326 0.85534 D34 2.95809 0.00002 0.00000 -0.10563 -0.10512 2.85297 D35 0.99387 0.00000 0.00000 -0.05675 -0.05632 0.93755 D36 -3.04299 0.00001 0.00000 -0.04775 -0.04789 -3.09088 D37 -1.00520 0.00003 0.00000 -0.04481 -0.04484 -1.05004 D38 3.10850 -0.00002 0.00000 -0.05684 -0.05621 3.05229 D39 -0.92836 0.00000 0.00000 -0.04785 -0.04778 -0.97614 D40 1.10942 0.00001 0.00000 -0.04491 -0.04473 1.06470 D41 -1.12911 -0.00001 0.00000 -0.04675 -0.04539 -1.17450 D42 1.11722 0.00000 0.00000 -0.03776 -0.03696 1.08026 D43 -3.12818 0.00002 0.00000 -0.03482 -0.03391 3.12110 D44 1.55150 0.00002 0.00000 -0.11955 -0.11966 1.43184 D45 -2.73182 0.00002 0.00000 -0.11693 -0.11653 -2.84836 D46 -0.55681 0.00002 0.00000 -0.11093 -0.11088 -0.66768 D47 -1.17181 -0.00001 0.00000 -0.10953 -0.10983 -1.28163 D48 0.82806 -0.00001 0.00000 -0.10692 -0.10671 0.72135 D49 3.00307 -0.00001 0.00000 -0.10092 -0.10105 2.90203 D50 -2.96419 0.00000 0.00000 -0.10690 -0.10741 -3.07160 D51 -0.96433 0.00000 0.00000 -0.10429 -0.10428 -1.06861 D52 1.21069 0.00001 0.00000 -0.09829 -0.09863 1.11206 D53 1.79040 -0.00007 0.00000 -0.01982 -0.01985 1.77056 D54 -2.36908 -0.00004 0.00000 -0.01753 -0.01757 -2.38664 D55 -0.29483 -0.00001 0.00000 -0.01419 -0.01435 -0.30918 D56 -1.78764 0.00001 0.00000 0.02671 0.02675 -1.76089 D57 2.37250 -0.00003 0.00000 0.02208 0.02213 2.39463 D58 0.29757 -0.00004 0.00000 0.02158 0.02177 0.31934 D59 0.00283 0.00001 0.00000 0.06768 0.06768 0.07050 D60 -1.77362 0.00000 0.00000 0.05694 0.05743 -1.71620 D61 1.92332 -0.00007 0.00000 0.02920 0.02949 1.95281 D62 1.77005 0.00005 0.00000 0.06919 0.06868 1.83873 D63 -0.00640 0.00004 0.00000 0.05844 0.05844 0.05203 D64 -2.59265 -0.00003 0.00000 0.03071 0.03050 -2.56215 D65 -1.91587 0.00002 0.00000 0.04954 0.04923 -1.86663 D66 2.59087 0.00001 0.00000 0.03880 0.03899 2.62985 D67 0.00462 -0.00006 0.00000 0.01106 0.01105 0.01567 D68 -2.15965 0.00004 0.00000 -0.03044 -0.02959 -2.18924 D69 -0.18753 0.00004 0.00000 -0.02033 -0.02046 -0.20799 D70 2.47601 0.00000 0.00000 -0.03832 -0.03846 2.43755 D71 2.15650 0.00002 0.00000 -0.01606 -0.01676 2.13974 D72 0.18031 0.00005 0.00000 0.00234 0.00242 0.18273 D73 -2.47303 -0.00001 0.00000 -0.02295 -0.02285 -2.49587 D74 0.00719 -0.00001 0.00000 0.15289 0.15269 0.15989 D75 -2.16013 0.00000 0.00000 0.16527 0.16557 -1.99456 D76 2.10490 -0.00001 0.00000 0.16759 0.16732 2.27221 D77 -2.08953 -0.00001 0.00000 0.16677 0.16688 -1.92266 D78 2.02633 0.00000 0.00000 0.17915 0.17975 2.20608 D79 0.00817 -0.00001 0.00000 0.18147 0.18150 0.18967 D80 2.17474 0.00000 0.00000 0.16416 0.16369 2.33843 D81 0.00742 0.00000 0.00000 0.17654 0.17656 0.18398 D82 -2.01073 0.00000 0.00000 0.17886 0.17831 -1.83243 Item Value Threshold Converged? Maximum Force 0.000260 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.300113 0.001800 NO RMS Displacement 0.062304 0.001200 NO Predicted change in Energy=-5.359925D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.754842 0.702536 1.521618 2 6 0 -0.811324 -0.707889 1.530669 3 6 0 -1.138059 -1.365149 0.357266 4 6 0 -1.078625 1.365716 0.354120 5 1 0 -0.253461 1.227802 2.330736 6 1 0 -0.368842 -1.260461 2.355355 7 1 0 -1.037982 -2.449120 0.318626 8 1 0 -0.906523 2.438583 0.288251 9 6 0 2.575233 0.031781 0.178708 10 6 0 0.718991 -0.731311 -0.837508 11 6 0 0.707672 0.649620 -0.905808 12 1 0 3.458229 -0.003233 -0.484092 13 1 0 0.420385 -1.426133 -1.610857 14 1 0 0.358492 1.265248 -1.723147 15 1 0 2.881189 0.096557 1.227006 16 8 0 1.767634 1.153863 -0.152544 17 8 0 1.779378 -1.127287 -0.019086 18 6 0 -2.141310 0.796728 -0.562280 19 1 0 -3.118844 1.101111 -0.162330 20 1 0 -2.077567 1.250659 -1.559289 21 6 0 -2.088518 -0.757627 -0.653909 22 1 0 -1.812350 -1.084764 -1.666249 23 1 0 -3.093614 -1.167207 -0.485775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411584 0.000000 3 C 2.403725 1.384060 0.000000 4 C 1.381193 2.399073 2.731514 0.000000 5 H 1.087179 2.167537 3.376461 2.146375 0.000000 6 H 2.167365 1.086846 2.143598 3.377209 2.491058 7 H 3.385305 2.133614 1.089266 3.815217 4.264248 8 H 2.134961 3.384220 3.811397 1.088577 2.462565 9 C 3.652768 3.720709 3.971377 3.893690 3.750093 10 C 3.129468 2.819693 2.297362 3.008142 3.849877 11 C 2.834456 3.175940 3.010212 2.300231 3.425388 12 H 4.719210 4.773351 4.867090 4.812448 4.818231 13 H 3.965449 3.449951 2.511170 3.728617 4.799332 14 H 3.476299 3.981087 3.672435 2.527931 4.099983 15 H 3.697935 3.791305 4.364331 4.248861 3.510550 16 O 3.060946 3.598658 3.879224 2.898754 3.202650 17 O 3.484865 3.047847 2.951213 3.810843 3.898787 18 C 2.504755 2.900547 2.554563 1.514211 3.481284 19 H 2.929684 3.385761 3.205609 2.121139 3.800243 20 H 3.397356 3.871321 3.376139 2.161541 4.296532 21 C 2.940015 2.531024 1.514903 2.558240 4.027092 22 H 3.804636 3.371108 2.151255 3.259615 4.873806 23 H 3.604916 3.079914 2.138713 3.343846 4.662110 6 7 8 9 10 6 H 0.000000 7 H 2.451310 0.000000 8 H 4.271410 4.889564 0.000000 9 C 3.882687 4.385176 4.234066 0.000000 10 C 3.414345 2.715596 3.736021 2.249586 0.000000 11 C 3.929692 3.761480 2.689198 2.246260 1.382666 12 H 4.928443 5.180987 5.060636 1.104632 2.856295 13 H 4.047365 2.626069 4.505921 3.157756 1.081671 14 H 4.852051 4.462679 2.650037 3.170557 2.213722 15 H 3.698293 4.760832 4.551166 1.093954 3.102045 16 O 4.084488 4.590747 2.999320 1.421622 2.263340 17 O 3.204770 3.130304 4.474812 1.419840 1.396793 18 C 3.985758 3.539613 2.223463 4.835285 3.254532 19 H 4.413420 4.143121 2.624160 5.803644 4.306113 20 H 4.954786 4.277343 2.489159 5.114181 3.502843 21 C 3.502256 2.215988 3.535609 4.802811 2.813629 22 H 4.276433 2.529988 4.129717 4.888907 2.686899 23 H 3.937652 2.552643 4.287680 5.832233 3.853528 11 12 13 14 15 11 C 0.000000 12 H 2.858256 0.000000 13 H 2.210968 3.538747 0.000000 14 H 1.081188 3.571088 2.694433 0.000000 15 H 3.094988 1.808533 4.053098 4.053794 0.000000 16 O 1.394699 2.075309 3.255477 2.113027 2.064233 17 O 2.256597 2.073226 2.114215 3.262969 2.065073 18 C 2.873387 5.656933 3.550057 2.795735 5.377479 19 H 3.924133 6.676899 4.583812 3.815095 6.240174 20 H 2.923327 5.776965 3.661644 2.441608 5.803848 21 C 3.140458 5.600388 2.767173 3.350097 5.381957 22 H 3.152280 5.508738 2.259360 3.199742 5.638772 23 H 4.234036 6.654433 3.698790 4.400564 6.342633 16 17 18 19 20 16 O 0.000000 17 O 2.285080 0.000000 18 C 3.946552 4.400987 0.000000 19 H 4.886772 5.383201 1.099173 0.000000 20 H 4.095592 4.785695 1.097335 1.748747 0.000000 21 C 4.333021 3.937038 1.557948 2.181313 2.202963 22 H 4.485424 3.951640 2.206122 2.957490 2.352867 23 H 5.397234 4.895452 2.183982 2.291402 2.833877 21 22 23 21 C 0.000000 22 H 1.099145 0.000000 23 H 1.098291 1.744120 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.774571 -0.659631 1.482026 2 6 0 0.836850 0.750140 1.446842 3 6 0 1.136070 1.370077 0.246106 4 6 0 1.065761 -1.359323 0.327326 5 1 0 0.291972 -1.157820 2.319203 6 1 0 0.417796 1.329476 2.265376 7 1 0 1.039329 2.452846 0.177156 8 1 0 0.887785 -2.432865 0.298437 9 6 0 -2.586077 -0.014024 0.204547 10 6 0 -0.753425 0.709208 -0.881252 11 6 0 -0.749324 -0.673195 -0.907890 12 1 0 -3.485589 0.005118 -0.436330 13 1 0 -0.471946 1.378915 -1.682672 14 1 0 -0.423602 -1.314893 -1.714795 15 1 0 -2.865377 -0.045634 1.261773 16 8 0 -1.791663 -1.149415 -0.112950 17 8 0 -1.790957 1.134756 -0.048505 18 6 0 2.106907 -0.823332 -0.632656 19 1 0 3.093136 -1.120109 -0.248657 20 1 0 2.015890 -1.306886 -1.613490 21 6 0 2.057944 0.727775 -0.770027 22 1 0 1.757273 1.025465 -1.784471 23 1 0 3.068625 1.137489 -0.640024 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9564728 1.0018095 0.9303138 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 649.5846253116 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= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\ex2\hopefully correct\endo b3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999949 0.009882 0.001235 0.001849 Ang= 1.16 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) = -500.490291424 A.U. after 12 cycles NFock= 12 Conv=0.55D-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 0.000418072 -0.000490688 0.000969071 2 6 -0.000000812 -0.000035941 -0.000963398 3 6 -0.000364557 -0.000280285 0.000782595 4 6 -0.000196163 0.000580918 -0.000835935 5 1 -0.000127369 -0.000052197 0.000038750 6 1 -0.000182590 -0.000062510 0.000175896 7 1 0.000457922 0.000084833 -0.000252321 8 1 -0.000263013 0.000086933 0.000098106 9 6 -0.001497319 0.000459601 -0.001606482 10 6 0.003665883 -0.000523894 0.000901023 11 6 -0.000157304 0.000744251 0.001977025 12 1 0.000194894 0.000230267 0.000281751 13 1 -0.000272459 -0.000180900 0.000410399 14 1 0.000613390 -0.000017183 -0.000159118 15 1 -0.000357924 -0.000276698 -0.000282962 16 8 0.000477192 0.000125812 -0.000682546 17 8 -0.001707485 -0.000583109 -0.000730821 18 6 -0.000507961 -0.000834836 -0.000052050 19 1 -0.000141613 -0.000216894 -0.000320285 20 1 0.000363056 -0.000140863 -0.000162102 21 6 0.000159414 0.000946975 -0.000032118 22 1 -0.000402658 0.000109267 -0.000114246 23 1 -0.000170599 0.000327142 0.000559767 ------------------------------------------------------------------- Cartesian Forces: Max 0.003665883 RMS 0.000734068 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002600113 RMS 0.000371619 Search for a saddle point. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03892 0.00059 0.00270 0.00406 0.00477 Eigenvalues --- 0.01344 0.01447 0.01500 0.01604 0.02304 Eigenvalues --- 0.02372 0.02528 0.02840 0.03216 0.03504 Eigenvalues --- 0.03604 0.04078 0.04362 0.04644 0.05187 Eigenvalues --- 0.05188 0.05473 0.07195 0.07204 0.07503 Eigenvalues --- 0.07548 0.07945 0.08523 0.09179 0.09435 Eigenvalues --- 0.09566 0.10142 0.10658 0.10960 0.11797 Eigenvalues --- 0.11861 0.12623 0.14545 0.18531 0.18974 Eigenvalues --- 0.23082 0.25501 0.25756 0.25825 0.28628 Eigenvalues --- 0.29111 0.29882 0.30408 0.31505 0.31907 Eigenvalues --- 0.31956 0.32753 0.33971 0.35269 0.35271 Eigenvalues --- 0.35972 0.36064 0.37372 0.38791 0.39105 Eigenvalues --- 0.41504 0.41565 0.43832 Eigenvectors required to have negative eigenvalues: R7 R10 D66 D64 D70 1 0.56244 0.56142 0.17476 -0.17422 0.15639 D73 R16 D13 D7 D62 1 -0.15635 -0.12360 0.11932 -0.11582 -0.11327 RFO step: Lambda0=7.401249229D-07 Lambda=-4.51302402D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03904862 RMS(Int)= 0.00097410 Iteration 2 RMS(Cart)= 0.00120953 RMS(Int)= 0.00025848 Iteration 3 RMS(Cart)= 0.00000062 RMS(Int)= 0.00025848 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66751 -0.00004 0.00000 -0.00016 -0.00027 2.66724 R2 2.61008 0.00095 0.00000 0.00420 0.00414 2.61422 R3 2.05447 -0.00006 0.00000 -0.00029 -0.00029 2.05419 R4 2.61549 -0.00056 0.00000 -0.00283 -0.00288 2.61262 R5 2.05384 0.00009 0.00000 0.00051 0.00051 2.05435 R6 2.05841 -0.00003 0.00000 -0.00056 -0.00056 2.05786 R7 4.34138 0.00038 0.00000 0.02761 0.02757 4.36895 R8 2.86275 0.00033 0.00000 -0.00071 -0.00065 2.86210 R9 2.05711 0.00004 0.00000 0.00052 0.00052 2.05763 R10 4.34681 0.00035 0.00000 -0.02131 -0.02131 4.32550 R11 2.86144 0.00036 0.00000 0.00132 0.00141 2.86285 R12 2.08745 -0.00002 0.00000 -0.00015 -0.00015 2.08730 R13 2.06727 -0.00039 0.00000 -0.00077 -0.00077 2.06650 R14 2.68648 -0.00081 0.00000 -0.00352 -0.00343 2.68305 R15 2.68311 -0.00009 0.00000 0.00228 0.00235 2.68546 R16 2.61286 0.00091 0.00000 0.00200 0.00183 2.61469 R17 2.04406 -0.00010 0.00000 -0.00082 -0.00082 2.04324 R18 2.63956 -0.00260 0.00000 -0.00998 -0.01003 2.62953 R19 2.04315 -0.00009 0.00000 0.00075 0.00075 2.04390 R20 2.63560 -0.00121 0.00000 -0.00067 -0.00068 2.63492 R21 2.07714 -0.00005 0.00000 -0.00079 -0.00079 2.07635 R22 2.07366 0.00011 0.00000 0.00127 0.00127 2.07494 R23 2.94409 -0.00111 0.00000 -0.00195 -0.00177 2.94232 R24 2.07708 -0.00003 0.00000 -0.00100 -0.00100 2.07608 R25 2.07547 0.00012 0.00000 0.00081 0.00081 2.07628 A1 2.06666 -0.00025 0.00000 0.00056 0.00024 2.06690 A2 2.09028 0.00009 0.00000 0.00004 0.00020 2.09048 A3 2.10043 0.00018 0.00000 -0.00196 -0.00181 2.09862 A4 2.06974 0.00023 0.00000 0.00158 0.00125 2.07099 A5 2.09045 -0.00010 0.00000 -0.00067 -0.00054 2.08990 A6 2.09206 -0.00008 0.00000 0.00254 0.00265 2.09470 A7 2.07254 0.00009 0.00000 0.00429 0.00423 2.07677 A8 1.69014 0.00000 0.00000 -0.00014 0.00012 1.69026 A9 2.12182 -0.00019 0.00000 -0.00869 -0.00906 2.11277 A10 1.75365 -0.00025 0.00000 -0.01168 -0.01157 1.74209 A11 2.01867 0.00010 0.00000 0.00358 0.00404 2.02270 A12 1.62020 0.00024 0.00000 0.01330 0.01289 1.63309 A13 2.07980 0.00013 0.00000 -0.00246 -0.00249 2.07731 A14 1.70265 -0.00015 0.00000 0.00167 0.00190 1.70455 A15 2.08939 -0.00019 0.00000 0.00891 0.00853 2.09792 A16 1.72228 0.00003 0.00000 0.00876 0.00882 1.73110 A17 2.03161 0.00001 0.00000 -0.00642 -0.00598 2.02563 A18 1.66748 0.00025 0.00000 -0.01048 -0.01080 1.65668 A19 1.93188 -0.00003 0.00000 -0.00164 -0.00164 1.93025 A20 1.91698 -0.00017 0.00000 0.00094 0.00095 1.91793 A21 1.91622 0.00010 0.00000 0.00184 0.00186 1.91808 A22 1.91286 -0.00039 0.00000 0.00088 0.00086 1.91372 A23 1.91622 -0.00073 0.00000 -0.00550 -0.00552 1.91070 A24 1.86863 0.00125 0.00000 0.00363 0.00363 1.87226 A25 1.86986 -0.00021 0.00000 -0.00669 -0.00713 1.86273 A26 1.54224 -0.00010 0.00000 -0.00659 -0.00635 1.53589 A27 1.80362 -0.00005 0.00000 -0.01212 -0.01189 1.79173 A28 2.21928 0.00000 0.00000 0.00531 0.00497 2.22425 A29 1.89472 0.00052 0.00000 0.00663 0.00679 1.90151 A30 2.03352 -0.00035 0.00000 0.00153 0.00138 2.03490 A31 1.86526 -0.00003 0.00000 0.00899 0.00855 1.87381 A32 1.55680 0.00005 0.00000 0.00094 0.00119 1.55800 A33 1.75362 0.00039 0.00000 0.02225 0.02246 1.77608 A34 2.22518 -0.00009 0.00000 -0.00736 -0.00767 2.21751 A35 1.90518 0.00012 0.00000 -0.00417 -0.00418 1.90100 A36 2.03518 -0.00023 0.00000 -0.00404 -0.00423 2.03095 A37 1.84650 -0.00105 0.00000 0.00076 0.00069 1.84719 A38 1.85014 -0.00091 0.00000 -0.00330 -0.00345 1.84669 A39 1.87536 0.00018 0.00000 0.00635 0.00671 1.88207 A40 1.93228 0.00005 0.00000 -0.00686 -0.00638 1.92589 A41 1.96786 -0.00003 0.00000 0.00278 0.00141 1.96927 A42 1.84181 0.00005 0.00000 -0.00104 -0.00124 1.84057 A43 1.90479 -0.00020 0.00000 -0.00060 -0.00019 1.90460 A44 1.93618 -0.00005 0.00000 -0.00055 -0.00017 1.93601 A45 1.96287 0.00039 0.00000 0.00705 0.00566 1.96853 A46 1.91534 0.00006 0.00000 0.00483 0.00524 1.92058 A47 1.89909 -0.00009 0.00000 -0.00949 -0.00903 1.89006 A48 1.93866 -0.00028 0.00000 -0.00198 -0.00164 1.93703 A49 1.90927 -0.00025 0.00000 -0.00416 -0.00371 1.90557 A50 1.83376 0.00015 0.00000 0.00318 0.00298 1.83673 D1 0.04273 -0.00006 0.00000 -0.03220 -0.03217 0.01056 D2 2.91939 0.00014 0.00000 -0.01733 -0.01729 2.90210 D3 -2.85765 -0.00016 0.00000 -0.02570 -0.02570 -2.88335 D4 0.01901 0.00004 0.00000 -0.01083 -0.01083 0.00818 D5 -2.99319 -0.00010 0.00000 0.00055 0.00048 -2.99272 D6 -1.17144 -0.00012 0.00000 0.01121 0.01134 -1.16010 D7 0.58829 0.00003 0.00000 0.00207 0.00184 0.59013 D8 -0.09427 -0.00001 0.00000 -0.00570 -0.00573 -0.10000 D9 1.72749 -0.00004 0.00000 0.00496 0.00513 1.73262 D10 -2.79597 0.00012 0.00000 -0.00418 -0.00437 -2.80034 D11 2.98368 0.00000 0.00000 -0.00150 -0.00143 2.98225 D12 1.13463 0.00027 0.00000 0.01109 0.01092 1.14555 D13 -0.56862 0.00002 0.00000 -0.00289 -0.00261 -0.57123 D14 0.10727 -0.00019 0.00000 -0.01588 -0.01585 0.09142 D15 -1.74178 0.00008 0.00000 -0.00329 -0.00350 -1.74528 D16 2.83816 -0.00017 0.00000 -0.01727 -0.01703 2.82113 D17 -1.05794 -0.00013 0.00000 0.03533 0.03509 -1.02286 D18 2.98126 -0.00004 0.00000 0.03352 0.03355 3.01480 D19 0.94126 0.00035 0.00000 0.03466 0.03463 0.97589 D20 3.11368 -0.00016 0.00000 0.03381 0.03350 -3.13600 D21 0.86970 -0.00007 0.00000 0.03200 0.03196 0.90166 D22 -1.17030 0.00032 0.00000 0.03314 0.03305 -1.13726 D23 1.07604 -0.00028 0.00000 0.02878 0.02817 1.10421 D24 -1.16794 -0.00019 0.00000 0.02697 0.02663 -1.14131 D25 3.07524 0.00020 0.00000 0.02811 0.02772 3.10296 D26 0.42987 0.00014 0.00000 0.06957 0.06958 0.49944 D27 2.59727 0.00010 0.00000 0.07563 0.07547 2.67275 D28 -1.68828 0.00027 0.00000 0.07680 0.07684 -1.61145 D29 -3.11056 0.00016 0.00000 0.06850 0.06859 -3.04197 D30 -0.94316 0.00011 0.00000 0.07455 0.07449 -0.86867 D31 1.05447 0.00028 0.00000 0.07572 0.07585 1.13033 D32 -1.31206 0.00002 0.00000 0.06269 0.06283 -1.24924 D33 0.85534 -0.00003 0.00000 0.06875 0.06873 0.92407 D34 2.85297 0.00014 0.00000 0.06992 0.07009 2.92306 D35 0.93755 0.00005 0.00000 0.03292 0.03318 0.97073 D36 -3.09088 -0.00004 0.00000 0.02747 0.02740 -3.06348 D37 -1.05004 -0.00023 0.00000 0.02528 0.02523 -1.02481 D38 3.05229 0.00015 0.00000 0.03296 0.03331 3.08560 D39 -0.97614 0.00006 0.00000 0.02751 0.02753 -0.94861 D40 1.06470 -0.00013 0.00000 0.02532 0.02535 1.09005 D41 -1.17450 0.00022 0.00000 0.02568 0.02636 -1.14814 D42 1.08026 0.00013 0.00000 0.02022 0.02058 1.10084 D43 3.12110 -0.00006 0.00000 0.01803 0.01840 3.13950 D44 1.43184 -0.00006 0.00000 0.07165 0.07157 1.50341 D45 -2.84836 0.00013 0.00000 0.07040 0.07052 -2.77784 D46 -0.66768 0.00008 0.00000 0.06645 0.06642 -0.60127 D47 -1.28163 0.00003 0.00000 0.07229 0.07218 -1.20945 D48 0.72135 0.00022 0.00000 0.07104 0.07112 0.79247 D49 2.90203 0.00018 0.00000 0.06709 0.06702 2.96905 D50 -3.07160 -0.00013 0.00000 0.06924 0.06907 -3.00252 D51 -1.06861 0.00006 0.00000 0.06799 0.06802 -1.00060 D52 1.11206 0.00001 0.00000 0.06405 0.06392 1.17598 D53 1.77056 0.00061 0.00000 0.01425 0.01424 1.78480 D54 -2.38664 0.00021 0.00000 0.01340 0.01338 -2.37326 D55 -0.30918 -0.00015 0.00000 0.00941 0.00935 -0.29983 D56 -1.76089 -0.00021 0.00000 -0.01331 -0.01330 -1.77419 D57 2.39463 0.00023 0.00000 -0.00890 -0.00890 2.38573 D58 0.31934 0.00038 0.00000 -0.00905 -0.00899 0.31035 D59 0.07050 -0.00011 0.00000 -0.04012 -0.04014 0.03037 D60 -1.71620 -0.00010 0.00000 -0.04552 -0.04528 -1.76147 D61 1.95281 0.00038 0.00000 -0.01233 -0.01223 1.94057 D62 1.83873 -0.00042 0.00000 -0.05205 -0.05231 1.78642 D63 0.05203 -0.00041 0.00000 -0.05746 -0.05745 -0.00542 D64 -2.56215 0.00006 0.00000 -0.02427 -0.02440 -2.58656 D65 -1.86663 -0.00019 0.00000 -0.02603 -0.02615 -1.89278 D66 2.62985 -0.00018 0.00000 -0.03143 -0.03129 2.59856 D67 0.01567 0.00029 0.00000 0.00176 0.00176 0.01742 D68 -2.18924 -0.00016 0.00000 0.01552 0.01583 -2.17341 D69 -0.20799 -0.00021 0.00000 0.00497 0.00491 -0.20308 D70 2.43755 0.00008 0.00000 0.02901 0.02894 2.46649 D71 2.13974 0.00000 0.00000 0.01158 0.01134 2.15107 D72 0.18273 -0.00018 0.00000 -0.00701 -0.00696 0.17576 D73 -2.49587 0.00021 0.00000 0.02324 0.02328 -2.47259 D74 0.15989 -0.00008 0.00000 -0.09353 -0.09361 0.06628 D75 -1.99456 -0.00024 0.00000 -0.10354 -0.10343 -2.09799 D76 2.27221 -0.00011 0.00000 -0.10379 -0.10391 2.16830 D77 -1.92266 -0.00016 0.00000 -0.10286 -0.10282 -2.02548 D78 2.20608 -0.00031 0.00000 -0.11287 -0.11264 2.09344 D79 0.18967 -0.00019 0.00000 -0.11312 -0.11312 0.07655 D80 2.33843 -0.00008 0.00000 -0.10093 -0.10111 2.23732 D81 0.18398 -0.00023 0.00000 -0.11094 -0.11093 0.07305 D82 -1.83243 -0.00011 0.00000 -0.11119 -0.11141 -1.94384 Item Value Threshold Converged? Maximum Force 0.002600 0.000450 NO RMS Force 0.000372 0.000300 NO Maximum Displacement 0.192110 0.001800 NO RMS Displacement 0.039008 0.001200 NO Predicted change in Energy=-2.764343D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.771980 0.701781 1.526430 2 6 0 -0.797186 -0.709434 1.529585 3 6 0 -1.125651 -1.369346 0.359955 4 6 0 -1.090125 1.363444 0.353937 5 1 0 -0.291694 1.234938 2.342947 6 1 0 -0.342688 -1.255122 2.352675 7 1 0 -1.002190 -2.450198 0.311258 8 1 0 -0.939367 2.440328 0.297490 9 6 0 2.578137 0.017881 0.174630 10 6 0 0.723407 -0.706170 -0.859181 11 6 0 0.710143 0.677212 -0.881956 12 1 0 3.465824 0.004868 -0.482547 13 1 0 0.401859 -1.379574 -1.641620 14 1 0 0.378583 1.312538 -1.692048 15 1 0 2.878160 0.041959 1.225937 16 8 0 1.776279 1.152165 -0.119096 17 8 0 1.782271 -1.134860 -0.064661 18 6 0 -2.124060 0.785742 -0.590696 19 1 0 -3.113338 1.128123 -0.256974 20 1 0 -1.995049 1.201812 -1.598598 21 6 0 -2.107870 -0.770798 -0.625374 22 1 0 -1.896799 -1.139561 -1.638496 23 1 0 -3.111326 -1.147707 -0.384115 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411443 0.000000 3 C 2.403188 1.382536 0.000000 4 C 1.383385 2.400996 2.733027 0.000000 5 H 1.087028 2.167409 3.377874 2.147130 0.000000 6 H 2.167127 1.087116 2.144063 3.377943 2.490601 7 H 3.385943 2.134621 1.088970 3.814894 4.267645 8 H 2.135617 3.385155 3.814737 1.088850 2.460963 9 C 3.676734 3.709138 3.959393 3.911373 3.797204 10 C 3.147960 2.831681 2.311949 3.007300 3.879685 11 C 2.828006 3.163915 3.016767 2.288954 3.422679 12 H 4.741378 4.767826 4.866201 4.827225 4.859571 13 H 3.968184 3.455914 2.517875 3.705727 4.815959 14 H 3.472092 3.981172 3.696747 2.519077 4.091024 15 H 3.721449 3.763637 4.332690 4.272468 3.566354 16 O 3.066632 3.578607 3.874107 2.912846 3.216368 17 O 3.525482 3.062060 2.948100 3.829805 3.964070 18 C 2.513442 2.914058 2.558312 1.514956 3.487922 19 H 2.973929 3.454413 3.250977 2.126495 3.838316 20 H 3.392894 3.856588 3.347034 2.158102 4.293983 21 C 2.929736 2.522995 1.514558 2.559266 4.016516 22 H 3.830472 3.380961 2.154362 3.299325 4.905761 23 H 3.541656 3.034728 2.132057 3.306940 4.589573 6 7 8 9 10 6 H 0.000000 7 H 2.455714 0.000000 8 H 4.270382 4.890950 0.000000 9 C 3.859487 4.350728 4.272726 0.000000 10 C 3.428400 2.718317 3.742079 2.243444 0.000000 11 C 3.912186 3.759859 2.687109 2.245104 1.383633 12 H 4.912313 5.159518 5.093686 1.104553 2.858020 13 H 4.065000 2.632741 4.488952 3.160353 1.081239 14 H 4.844883 4.480844 2.639539 3.162066 2.210827 15 H 3.650454 4.701553 4.603010 1.093545 3.090368 16 O 4.049038 4.569696 3.034410 1.419807 2.260459 17 O 3.220780 3.102363 4.507820 1.421083 1.391485 18 C 4.000230 3.541670 2.220366 4.825556 3.225826 19 H 4.490726 4.193354 2.599128 5.814793 4.295101 20 H 4.937548 4.239163 2.498707 5.045797 3.402519 21 C 3.495599 2.218151 3.539549 4.818785 2.841649 22 H 4.284630 2.513889 4.180948 4.965093 2.767786 23 H 3.894471 2.574583 4.249234 5.834448 3.889192 11 12 13 14 15 11 C 0.000000 12 H 2.864498 0.000000 13 H 2.214159 3.556405 0.000000 14 H 1.081583 3.564260 2.692686 0.000000 15 H 3.089831 1.807109 4.046691 4.046837 0.000000 16 O 1.394339 2.074355 3.258346 2.110320 2.062962 17 O 2.258547 2.075563 2.110029 3.257068 2.061921 18 C 2.851196 5.645198 3.489026 2.784549 5.373599 19 H 3.900376 6.678170 4.534578 3.779810 6.267122 20 H 2.847253 5.700823 3.522865 2.378051 5.750776 21 C 3.178642 5.629221 2.775267 3.414753 5.380373 22 H 3.266369 5.603897 2.311157 3.345598 5.692205 23 H 4.264012 6.678100 3.738656 4.465754 6.315181 16 17 18 19 20 16 O 0.000000 17 O 2.287681 0.000000 18 C 3.945797 4.384615 0.000000 19 H 4.891620 5.396765 1.098757 0.000000 20 H 4.051458 4.699058 1.098009 1.748129 0.000000 21 C 4.363568 3.947168 1.557011 2.180042 2.202518 22 H 4.588256 4.001566 2.203707 2.920781 2.343774 23 H 5.408173 4.904029 2.180733 2.279380 2.870764 21 22 23 21 C 0.000000 22 H 1.098614 0.000000 23 H 1.098722 1.746028 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.795632 -0.676736 1.477912 2 6 0 0.827594 0.734136 1.453584 3 6 0 1.126745 1.370155 0.263039 4 6 0 1.078132 -1.362038 0.309875 5 1 0 0.335565 -1.191881 2.317313 6 1 0 0.398593 1.297618 2.278366 7 1 0 1.007103 2.450532 0.197252 8 1 0 0.920778 -2.438989 0.278052 9 6 0 -2.587274 -0.000837 0.206108 10 6 0 -0.758401 0.693849 -0.891926 11 6 0 -0.752319 -0.689767 -0.888794 12 1 0 -3.492703 0.004454 -0.426511 13 1 0 -0.455406 1.350690 -1.695561 14 1 0 -0.446274 -1.341980 -1.695501 15 1 0 -2.858252 -0.003523 1.265544 16 8 0 -1.799213 -1.144652 -0.087996 17 8 0 -1.792874 1.142993 -0.076838 18 6 0 2.088302 -0.807681 -0.673657 19 1 0 3.084790 -1.148906 -0.360856 20 1 0 1.929532 -1.241987 -1.669547 21 6 0 2.078528 0.747993 -0.737416 22 1 0 1.841300 1.098703 -1.751161 23 1 0 3.090037 1.124103 -0.531070 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9546331 0.9995744 0.9277804 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 649.2470902287 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= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\ex2\hopefully correct\endo b3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.003230 -0.000729 -0.000092 Ang= -0.38 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) = -500.490554405 A.U. after 11 cycles NFock= 11 Conv=0.66D-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 0.000014301 -0.000014767 -0.000158275 2 6 -0.000049640 0.000038695 0.000103441 3 6 0.000071728 0.000114847 -0.000083919 4 6 -0.000016995 -0.000156682 0.000138202 5 1 -0.000016774 0.000004297 0.000012752 6 1 -0.000017532 0.000004503 0.000003442 7 1 0.000029027 0.000001584 -0.000008489 8 1 -0.000029192 0.000002505 0.000003482 9 6 -0.000039522 -0.000152711 0.000003330 10 6 -0.000281151 0.000085312 0.000070859 11 6 0.000168541 -0.000038465 0.000005372 12 1 -0.000000047 -0.000052621 0.000009140 13 1 -0.000015848 0.000017053 -0.000015473 14 1 0.000025364 0.000024167 0.000010171 15 1 -0.000004297 0.000044486 -0.000003572 16 8 -0.000177310 0.000121170 0.000002967 17 8 0.000291102 0.000001767 -0.000085704 18 6 0.000032027 0.000135553 0.000063636 19 1 -0.000008299 0.000102347 -0.000113625 20 1 0.000102241 -0.000013805 0.000013152 21 6 -0.000019810 -0.000179933 -0.000025476 22 1 -0.000091166 -0.000089753 -0.000007409 23 1 0.000033252 0.000000451 0.000061997 ------------------------------------------------------------------- Cartesian Forces: Max 0.000291102 RMS 0.000086468 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000151168 RMS 0.000037921 Search for a saddle point. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03893 0.00052 0.00288 0.00412 0.00482 Eigenvalues --- 0.01344 0.01447 0.01500 0.01604 0.02304 Eigenvalues --- 0.02374 0.02528 0.02840 0.03217 0.03510 Eigenvalues --- 0.03608 0.04080 0.04363 0.04645 0.05188 Eigenvalues --- 0.05189 0.05474 0.07199 0.07206 0.07503 Eigenvalues --- 0.07550 0.07945 0.08524 0.09194 0.09443 Eigenvalues --- 0.09571 0.10145 0.10659 0.10960 0.11803 Eigenvalues --- 0.11867 0.12630 0.14562 0.18587 0.18980 Eigenvalues --- 0.23104 0.25524 0.25777 0.25881 0.28658 Eigenvalues --- 0.29151 0.29884 0.30412 0.31509 0.31910 Eigenvalues --- 0.31968 0.32753 0.33972 0.35270 0.35271 Eigenvalues --- 0.35973 0.36064 0.37389 0.38792 0.39108 Eigenvalues --- 0.41534 0.41586 0.43838 Eigenvectors required to have negative eigenvalues: R7 R10 D66 D64 D73 1 -0.56211 -0.56182 -0.17448 0.17429 0.15696 D70 R16 D13 D7 D26 1 -0.15575 0.12370 -0.11854 0.11657 0.11337 RFO step: Lambda0=2.392724014D-08 Lambda=-7.69372154D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02909154 RMS(Int)= 0.00049669 Iteration 2 RMS(Cart)= 0.00061365 RMS(Int)= 0.00014481 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00014481 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66724 -0.00005 0.00000 -0.00027 -0.00014 2.66711 R2 2.61422 -0.00011 0.00000 -0.00296 -0.00290 2.61132 R3 2.05419 0.00000 0.00000 0.00025 0.00025 2.05443 R4 2.61262 0.00004 0.00000 0.00137 0.00144 2.61406 R5 2.05435 -0.00001 0.00000 -0.00018 -0.00018 2.05417 R6 2.05786 0.00000 0.00000 0.00005 0.00005 2.05790 R7 4.36895 -0.00001 0.00000 -0.03812 -0.03812 4.33083 R8 2.86210 -0.00004 0.00000 0.00063 0.00060 2.86270 R9 2.05763 0.00000 0.00000 0.00009 0.00009 2.05772 R10 4.32550 -0.00003 0.00000 0.04371 0.04368 4.36918 R11 2.86285 -0.00006 0.00000 -0.00134 -0.00138 2.86147 R12 2.08730 0.00000 0.00000 -0.00020 -0.00020 2.08710 R13 2.06650 -0.00001 0.00000 0.00014 0.00014 2.06664 R14 2.68305 0.00010 0.00000 0.00387 0.00395 2.68700 R15 2.68546 -0.00012 0.00000 -0.00302 -0.00297 2.68249 R16 2.61469 -0.00002 0.00000 -0.00086 -0.00099 2.61370 R17 2.04324 0.00001 0.00000 0.00063 0.00063 2.04388 R18 2.62953 0.00013 0.00000 0.00518 0.00513 2.63466 R19 2.04390 0.00000 0.00000 -0.00078 -0.00078 2.04311 R20 2.63492 -0.00008 0.00000 -0.00620 -0.00621 2.62871 R21 2.07635 0.00001 0.00000 0.00012 0.00012 2.07647 R22 2.07494 -0.00001 0.00000 0.00060 0.00060 2.07554 R23 2.94232 0.00015 0.00000 0.00242 0.00233 2.94465 R24 2.07608 0.00002 0.00000 -0.00047 -0.00047 2.07561 R25 2.07628 -0.00002 0.00000 -0.00024 -0.00024 2.07604 A1 2.06690 0.00003 0.00000 0.00330 0.00315 2.07005 A2 2.09048 -0.00002 0.00000 -0.00044 -0.00036 2.09012 A3 2.09862 -0.00001 0.00000 -0.00229 -0.00222 2.09641 A4 2.07099 -0.00003 0.00000 -0.00334 -0.00349 2.06750 A5 2.08990 0.00001 0.00000 0.00079 0.00087 2.09077 A6 2.09470 0.00002 0.00000 0.00247 0.00255 2.09725 A7 2.07677 0.00000 0.00000 -0.00072 -0.00069 2.07608 A8 1.69026 0.00003 0.00000 0.01402 0.01409 1.70436 A9 2.11277 0.00003 0.00000 -0.00730 -0.00768 2.10509 A10 1.74209 0.00001 0.00000 -0.00638 -0.00631 1.73577 A11 2.02270 -0.00003 0.00000 -0.00022 -0.00011 2.02259 A12 1.63309 -0.00002 0.00000 0.01241 0.01237 1.64546 A13 2.07731 0.00000 0.00000 0.00024 0.00026 2.07757 A14 1.70455 0.00005 0.00000 -0.00893 -0.00884 1.69571 A15 2.09792 0.00004 0.00000 0.01046 0.01011 2.10803 A16 1.73110 -0.00002 0.00000 0.00489 0.00494 1.73604 A17 2.02563 -0.00003 0.00000 -0.00169 -0.00161 2.02402 A18 1.65668 -0.00003 0.00000 -0.01676 -0.01681 1.63987 A19 1.93025 0.00000 0.00000 -0.00069 -0.00069 1.92955 A20 1.91793 0.00003 0.00000 0.00033 0.00035 1.91828 A21 1.91808 -0.00004 0.00000 -0.00059 -0.00058 1.91750 A22 1.91372 -0.00003 0.00000 -0.00386 -0.00386 1.90986 A23 1.91070 0.00003 0.00000 0.00365 0.00365 1.91435 A24 1.87226 0.00002 0.00000 0.00122 0.00118 1.87344 A25 1.86273 0.00001 0.00000 0.01096 0.01067 1.87341 A26 1.53589 0.00000 0.00000 0.01508 0.01524 1.55112 A27 1.79173 0.00006 0.00000 -0.00336 -0.00315 1.78857 A28 2.22425 0.00001 0.00000 -0.00661 -0.00679 2.21747 A29 1.90151 -0.00003 0.00000 -0.00126 -0.00136 1.90015 A30 2.03490 -0.00001 0.00000 -0.00500 -0.00505 2.02984 A31 1.87381 -0.00002 0.00000 -0.01054 -0.01086 1.86295 A32 1.55800 -0.00001 0.00000 -0.01994 -0.01975 1.53824 A33 1.77608 -0.00001 0.00000 0.00928 0.00949 1.78557 A34 2.21751 0.00002 0.00000 0.00691 0.00666 2.22417 A35 1.90100 0.00004 0.00000 0.00308 0.00303 1.90403 A36 2.03095 -0.00004 0.00000 0.00289 0.00287 2.03382 A37 1.84719 -0.00002 0.00000 -0.00025 -0.00038 1.84680 A38 1.84669 -0.00001 0.00000 0.00243 0.00222 1.84891 A39 1.88207 -0.00001 0.00000 0.00379 0.00402 1.88609 A40 1.92589 -0.00002 0.00000 -0.00344 -0.00319 1.92270 A41 1.96927 -0.00001 0.00000 0.00058 -0.00020 1.96906 A42 1.84057 -0.00002 0.00000 -0.00308 -0.00320 1.83737 A43 1.90460 0.00004 0.00000 0.00131 0.00156 1.90616 A44 1.93601 0.00002 0.00000 0.00077 0.00097 1.93698 A45 1.96853 -0.00006 0.00000 0.00068 -0.00009 1.96844 A46 1.92058 -0.00001 0.00000 0.00143 0.00169 1.92227 A47 1.89006 0.00001 0.00000 -0.00421 -0.00399 1.88607 A48 1.93703 0.00006 0.00000 -0.00020 -0.00001 1.93702 A49 1.90557 0.00003 0.00000 0.00065 0.00091 1.90648 A50 1.83673 -0.00003 0.00000 0.00158 0.00146 1.83820 D1 0.01056 0.00000 0.00000 -0.00638 -0.00639 0.00416 D2 2.90210 -0.00001 0.00000 -0.00635 -0.00635 2.89575 D3 -2.88335 0.00000 0.00000 -0.00865 -0.00868 -2.89203 D4 0.00818 -0.00001 0.00000 -0.00863 -0.00863 -0.00045 D5 -2.99272 0.00000 0.00000 0.00848 0.00845 -2.98426 D6 -1.16010 0.00001 0.00000 0.00886 0.00896 -1.15114 D7 0.59013 0.00000 0.00000 -0.01392 -0.01407 0.57605 D8 -0.10000 0.00001 0.00000 0.01104 0.01102 -0.08897 D9 1.73262 0.00001 0.00000 0.01142 0.01153 1.74415 D10 -2.80034 0.00001 0.00000 -0.01136 -0.01150 -2.81184 D11 2.98225 0.00000 0.00000 0.00748 0.00752 2.98978 D12 1.14555 -0.00003 0.00000 0.00666 0.00658 1.15213 D13 -0.57123 -0.00003 0.00000 -0.01531 -0.01517 -0.58640 D14 0.09142 0.00000 0.00000 0.00771 0.00773 0.09915 D15 -1.74528 -0.00002 0.00000 0.00689 0.00678 -1.73850 D16 2.82113 -0.00002 0.00000 -0.01508 -0.01497 2.80616 D17 -1.02286 0.00004 0.00000 0.03083 0.03094 -0.99191 D18 3.01480 0.00002 0.00000 0.03032 0.03029 3.04510 D19 0.97589 0.00003 0.00000 0.03218 0.03215 1.00804 D20 -3.13600 0.00003 0.00000 0.02928 0.02937 -3.10663 D21 0.90166 0.00001 0.00000 0.02878 0.02872 0.93038 D22 -1.13726 0.00002 0.00000 0.03064 0.03058 -1.10668 D23 1.10421 0.00007 0.00000 0.02771 0.02773 1.13194 D24 -1.14131 0.00005 0.00000 0.02721 0.02708 -1.11423 D25 3.10296 0.00006 0.00000 0.02907 0.02893 3.13190 D26 0.49944 0.00003 0.00000 0.05852 0.05852 0.55797 D27 2.67275 0.00006 0.00000 0.05984 0.05973 2.73248 D28 -1.61145 0.00003 0.00000 0.06016 0.06016 -1.55128 D29 -3.04197 0.00002 0.00000 0.03636 0.03643 -3.00554 D30 -0.86867 0.00004 0.00000 0.03768 0.03764 -0.83103 D31 1.13033 0.00001 0.00000 0.03800 0.03807 1.16839 D32 -1.24924 0.00000 0.00000 0.03550 0.03564 -1.21360 D33 0.92407 0.00003 0.00000 0.03682 0.03685 0.96092 D34 2.92306 0.00000 0.00000 0.03714 0.03728 2.96034 D35 0.97073 0.00001 0.00000 0.02960 0.02946 1.00019 D36 -3.06348 0.00002 0.00000 0.02673 0.02681 -3.03667 D37 -1.02481 -0.00003 0.00000 0.02602 0.02604 -0.99878 D38 3.08560 0.00001 0.00000 0.02868 0.02858 3.11417 D39 -0.94861 0.00002 0.00000 0.02582 0.02593 -0.92269 D40 1.09005 -0.00002 0.00000 0.02511 0.02515 1.11520 D41 -1.14814 -0.00003 0.00000 0.02403 0.02399 -1.12414 D42 1.10084 -0.00003 0.00000 0.02116 0.02134 1.12218 D43 3.13950 -0.00007 0.00000 0.02045 0.02057 -3.12311 D44 1.50341 0.00005 0.00000 0.06244 0.06246 1.56588 D45 -2.77784 0.00001 0.00000 0.05907 0.05921 -2.71863 D46 -0.60127 0.00002 0.00000 0.05786 0.05789 -0.54338 D47 -1.20945 0.00005 0.00000 0.04032 0.04026 -1.16920 D48 0.79247 0.00001 0.00000 0.03696 0.03701 0.82948 D49 2.96905 0.00001 0.00000 0.03575 0.03568 3.00473 D50 -3.00252 0.00009 0.00000 0.04386 0.04369 -2.95884 D51 -1.00060 0.00005 0.00000 0.04049 0.04044 -0.96016 D52 1.17598 0.00006 0.00000 0.03928 0.03911 1.21509 D53 1.78480 -0.00004 0.00000 0.00433 0.00433 1.78913 D54 -2.37326 -0.00004 0.00000 0.00119 0.00120 -2.37206 D55 -0.29983 -0.00001 0.00000 0.00414 0.00412 -0.29570 D56 -1.77419 -0.00005 0.00000 -0.02208 -0.02207 -1.79625 D57 2.38573 -0.00004 0.00000 -0.02320 -0.02319 2.36254 D58 0.31035 -0.00003 0.00000 -0.02130 -0.02127 0.28908 D59 0.03037 -0.00001 0.00000 -0.03512 -0.03509 -0.00473 D60 -1.76147 0.00001 0.00000 -0.00278 -0.00261 -1.76408 D61 1.94057 -0.00001 0.00000 -0.02805 -0.02800 1.91258 D62 1.78642 0.00000 0.00000 -0.00877 -0.00890 1.77752 D63 -0.00542 0.00002 0.00000 0.02357 0.02358 0.01817 D64 -2.58656 0.00000 0.00000 -0.00170 -0.00181 -2.58836 D65 -1.89278 -0.00006 0.00000 -0.03592 -0.03595 -1.92873 D66 2.59856 -0.00004 0.00000 -0.00358 -0.00346 2.59510 D67 0.01742 -0.00006 0.00000 -0.02886 -0.02885 -0.01143 D68 -2.17341 0.00003 0.00000 0.02006 0.02028 -2.15313 D69 -0.20308 0.00005 0.00000 0.03035 0.03030 -0.17278 D70 2.46649 0.00001 0.00000 0.00579 0.00576 2.47225 D71 2.15107 0.00003 0.00000 0.00820 0.00799 2.15907 D72 0.17576 0.00003 0.00000 0.01458 0.01464 0.19040 D73 -2.47259 0.00000 0.00000 -0.00910 -0.00901 -2.48160 D74 0.06628 -0.00004 0.00000 -0.07414 -0.07413 -0.00785 D75 -2.09799 -0.00002 0.00000 -0.07638 -0.07628 -2.17427 D76 2.16830 -0.00004 0.00000 -0.07857 -0.07859 2.08971 D77 -2.02548 -0.00004 0.00000 -0.08019 -0.08015 -2.10563 D78 2.09344 -0.00003 0.00000 -0.08242 -0.08230 2.01114 D79 0.07655 -0.00005 0.00000 -0.08461 -0.08461 -0.00806 D80 2.23732 -0.00005 0.00000 -0.07766 -0.07774 2.15957 D81 0.07305 -0.00004 0.00000 -0.07990 -0.07990 -0.00685 D82 -1.94384 -0.00006 0.00000 -0.08209 -0.08221 -2.02605 Item Value Threshold Converged? Maximum Force 0.000151 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.133229 0.001800 NO RMS Displacement 0.029098 0.001200 NO Predicted change in Energy=-4.327971D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.788013 0.708282 1.530337 2 6 0 -0.783732 -0.703083 1.530529 3 6 0 -1.101488 -1.363393 0.357270 4 6 0 -1.113870 1.368726 0.361085 5 1 0 -0.324282 1.249355 2.351379 6 1 0 -0.316590 -1.241654 2.351100 7 1 0 -0.963004 -2.442304 0.305471 8 1 0 -0.977076 2.447684 0.307804 9 6 0 2.579120 -0.005847 0.172454 10 6 0 0.712420 -0.691666 -0.871860 11 6 0 0.720200 0.691420 -0.873057 12 1 0 3.471705 -0.004715 -0.478001 13 1 0 0.384697 -1.342207 -1.671358 14 1 0 0.387207 1.349830 -1.663334 15 1 0 2.871867 -0.006802 1.226160 16 8 0 1.782813 1.141131 -0.096114 17 8 0 1.782602 -1.147953 -0.103543 18 6 0 -2.116045 0.778756 -0.608689 19 1 0 -3.115227 1.139250 -0.327476 20 1 0 -1.940831 1.171018 -1.619509 21 6 0 -2.113709 -0.779484 -0.606736 22 1 0 -1.944235 -1.173814 -1.617769 23 1 0 -3.109190 -1.142508 -0.316662 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411372 0.000000 3 C 2.401289 1.383298 0.000000 4 C 1.381853 2.401871 2.732149 0.000000 5 H 1.087160 2.167234 3.377421 2.144520 0.000000 6 H 2.167520 1.087022 2.146216 3.377854 2.491021 7 H 3.384835 2.134899 1.088995 3.814420 4.268729 8 H 2.134443 3.385228 3.813427 1.088899 2.457300 9 C 3.700190 3.693139 3.927335 3.945022 3.840962 10 C 3.159384 2.830208 2.291777 3.016737 3.902766 11 C 2.837480 3.159696 3.009071 2.312069 3.434999 12 H 4.763085 4.757169 4.843323 4.859825 4.897714 13 H 3.978769 3.467822 2.514861 3.704820 4.837485 14 H 3.462984 3.973199 3.696029 2.520290 4.078508 15 H 3.741469 3.733745 4.287524 4.304245 3.613782 16 O 3.072759 3.554469 3.846738 2.941361 3.231375 17 O 3.566964 3.074764 2.928608 3.865113 4.026498 18 C 2.518743 2.923553 2.559532 1.514227 3.491973 19 H 3.008841 3.504603 3.284393 2.128898 3.870111 20 H 3.385948 3.843680 3.321955 2.155391 4.288043 21 C 2.921985 2.518447 1.514875 2.559524 4.008575 22 H 3.845739 3.388235 2.155677 3.327143 4.924442 23 H 3.496383 3.002159 2.129281 3.278253 4.538189 6 7 8 9 10 6 H 0.000000 7 H 2.458456 0.000000 8 H 4.268783 4.890008 0.000000 9 C 3.828688 4.301239 4.322575 0.000000 10 C 3.427655 2.694047 3.755199 2.246220 0.000000 11 C 3.899602 3.747310 2.712865 2.243849 1.383109 12 H 4.887229 5.120773 5.140369 1.104446 2.870658 13 H 4.084370 2.633318 4.487180 3.162434 1.081574 14 H 4.829782 4.481020 2.636653 3.164247 2.213571 15 H 3.599528 4.635253 4.656419 1.093617 3.087707 16 O 4.009241 4.532305 3.080133 1.421897 2.259794 17 O 3.231201 3.062841 4.551223 1.419514 1.394202 18 C 4.010043 3.541246 2.218678 4.823936 3.198690 19 H 4.547069 4.226134 2.585976 5.829817 4.277791 20 H 4.921878 4.209250 2.504643 5.002609 3.326907 21 C 3.491709 2.218381 3.541600 4.819573 2.839896 22 H 4.290192 2.504143 4.214081 5.002977 2.801190 23 H 3.863340 2.585078 4.222007 5.821348 3.887957 11 12 13 14 15 11 C 0.000000 12 H 2.865563 0.000000 13 H 2.210314 3.569678 0.000000 14 H 1.081168 3.571265 2.692050 0.000000 15 H 3.086081 1.806647 4.045359 4.045140 0.000000 16 O 1.391052 2.076332 3.256239 2.108898 2.062086 17 O 2.259235 2.073711 2.109483 3.258680 2.063209 18 C 2.849878 5.643922 3.446950 2.775729 5.372433 19 H 3.899835 6.687226 4.495900 3.754452 6.290669 20 H 2.805047 5.655169 3.424481 2.335306 5.713769 21 C 3.203986 5.640362 2.773465 3.450356 5.367729 22 H 3.336601 5.656701 2.335627 3.436055 5.713553 23 H 4.282183 6.680477 3.752642 4.500007 6.280379 16 17 18 19 20 16 O 0.000000 17 O 2.289096 0.000000 18 C 3.949069 4.377994 0.000000 19 H 4.903502 5.410192 1.098818 0.000000 20 H 4.023326 4.641092 1.098329 1.746301 0.000000 21 C 4.374058 3.945911 1.558243 2.182330 2.204553 22 H 4.643845 4.022793 2.204607 2.895919 2.344835 23 H 5.403272 4.896435 2.182401 2.281792 2.900841 21 22 23 21 C 0.000000 22 H 1.098365 0.000000 23 H 1.098595 1.746705 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.821344 -0.717276 1.462012 2 6 0 0.812825 0.694027 1.473034 3 6 0 1.093244 1.364128 0.295815 4 6 0 1.113953 -1.367888 0.278542 5 1 0 0.384089 -1.265979 2.292463 6 1 0 0.368897 1.224924 2.311302 7 1 0 0.950022 2.442944 0.256373 8 1 0 0.978869 -2.446853 0.221208 9 6 0 -2.587152 -0.003893 0.211152 10 6 0 -0.754702 0.695761 -0.883433 11 6 0 -0.758353 -0.687295 -0.894883 12 1 0 -3.498846 -0.003042 -0.412238 13 1 0 -0.453075 1.353328 -1.687442 14 1 0 -0.447245 -1.338688 -1.699758 15 1 0 -2.848150 -0.011775 1.273139 16 8 0 -1.795816 -1.146246 -0.089860 17 8 0 -1.802715 1.142817 -0.079936 18 6 0 2.084798 -0.767434 -0.716344 19 1 0 3.093049 -1.126789 -0.467957 20 1 0 1.880512 -1.152680 -1.724401 21 6 0 2.077833 0.790732 -0.702507 22 1 0 1.876912 1.192072 -1.704986 23 1 0 3.080473 1.154792 -0.439668 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9520220 0.9982747 0.9269948 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 649.0237250790 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= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\ex2\hopefully correct\endo b3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999924 -0.011752 -0.000758 -0.003568 Ang= -1.41 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) = -500.490575724 A.U. after 12 cycles NFock= 12 Conv=0.42D-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 0.000031916 -0.000030807 0.000402872 2 6 0.000020423 -0.000106114 -0.000285424 3 6 -0.000138060 -0.000187289 0.000231688 4 6 0.000048631 0.000312815 -0.000325882 5 1 0.000026879 -0.000013038 -0.000029318 6 1 0.000040730 -0.000010157 -0.000007202 7 1 0.000065534 0.000019201 -0.000029888 8 1 -0.000074177 0.000022310 0.000049751 9 6 0.000118415 0.000564210 0.000077927 10 6 0.000863834 -0.000114810 -0.000319306 11 6 -0.000811907 0.000138265 0.000058845 12 1 -0.000006315 0.000155176 -0.000022666 13 1 -0.000084184 -0.000022366 0.000069217 14 1 0.000054538 -0.000035645 -0.000066081 15 1 0.000020565 -0.000140051 0.000021702 16 8 0.000641908 -0.000428944 0.000043185 17 8 -0.000774654 -0.000161557 0.000165847 18 6 -0.000117054 -0.000245715 -0.000075361 19 1 -0.000011276 -0.000105996 0.000011925 20 1 0.000016651 -0.000031097 -0.000028836 21 6 0.000134744 0.000263395 -0.000022644 22 1 -0.000024540 0.000098987 -0.000001387 23 1 -0.000042600 0.000059230 0.000081035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000863834 RMS 0.000240537 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000404022 RMS 0.000089825 Search for a saddle point. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03899 0.00067 0.00296 0.00414 0.00504 Eigenvalues --- 0.01346 0.01451 0.01499 0.01609 0.02305 Eigenvalues --- 0.02406 0.02529 0.02850 0.03210 0.03559 Eigenvalues --- 0.03631 0.04080 0.04363 0.04645 0.05189 Eigenvalues --- 0.05189 0.05476 0.07197 0.07207 0.07504 Eigenvalues --- 0.07553 0.07948 0.08525 0.09196 0.09535 Eigenvalues --- 0.09600 0.10204 0.10660 0.10985 0.11805 Eigenvalues --- 0.11869 0.12656 0.14570 0.18602 0.18985 Eigenvalues --- 0.23144 0.25526 0.25819 0.25893 0.28666 Eigenvalues --- 0.29266 0.29885 0.30414 0.31511 0.31912 Eigenvalues --- 0.31980 0.32762 0.33984 0.35270 0.35272 Eigenvalues --- 0.35974 0.36065 0.37608 0.38792 0.39164 Eigenvalues --- 0.41558 0.41595 0.43839 Eigenvectors required to have negative eigenvalues: R7 R10 D66 D64 D70 1 -0.56433 -0.56005 -0.17424 0.17404 -0.15619 D73 R16 D13 D7 D26 1 0.15487 0.12367 -0.11818 0.11700 0.11270 RFO step: Lambda0=4.465518134D-08 Lambda=-2.10598521D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00451207 RMS(Int)= 0.00001768 Iteration 2 RMS(Cart)= 0.00001729 RMS(Int)= 0.00001026 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66711 0.00008 0.00000 0.00012 0.00013 2.66723 R2 2.61132 0.00031 0.00000 0.00172 0.00172 2.61304 R3 2.05443 -0.00002 0.00000 -0.00014 -0.00014 2.05429 R4 2.61406 -0.00017 0.00000 -0.00104 -0.00104 2.61302 R5 2.05417 0.00002 0.00000 0.00012 0.00012 2.05429 R6 2.05790 -0.00001 0.00000 -0.00013 -0.00013 2.05778 R7 4.33083 0.00001 0.00000 0.01851 0.01851 4.34934 R8 2.86270 0.00006 0.00000 -0.00048 -0.00048 2.86222 R9 2.05772 0.00001 0.00000 0.00005 0.00005 2.05777 R10 4.36918 0.00001 0.00000 -0.02065 -0.02065 4.34852 R11 2.86147 0.00012 0.00000 0.00077 0.00076 2.86224 R12 2.08710 0.00001 0.00000 0.00010 0.00010 2.08720 R13 2.06664 0.00003 0.00000 -0.00004 -0.00004 2.06659 R14 2.68700 -0.00034 0.00000 -0.00256 -0.00257 2.68443 R15 2.68249 0.00040 0.00000 0.00206 0.00206 2.68455 R16 2.61370 0.00003 0.00000 0.00047 0.00047 2.61417 R17 2.04388 -0.00001 0.00000 -0.00036 -0.00036 2.04352 R18 2.63466 -0.00029 0.00000 -0.00272 -0.00272 2.63194 R19 2.04311 0.00001 0.00000 0.00043 0.00043 2.04354 R20 2.62871 0.00037 0.00000 0.00334 0.00334 2.63205 R21 2.07647 -0.00002 0.00000 -0.00018 -0.00018 2.07629 R22 2.07554 0.00002 0.00000 -0.00002 -0.00002 2.07552 R23 2.94465 -0.00023 0.00000 -0.00100 -0.00100 2.94365 R24 2.07561 -0.00004 0.00000 -0.00006 -0.00006 2.07555 R25 2.07604 0.00004 0.00000 0.00024 0.00024 2.07628 A1 2.07005 -0.00008 0.00000 -0.00117 -0.00117 2.06888 A2 2.09012 0.00004 0.00000 0.00015 0.00015 2.09027 A3 2.09641 0.00003 0.00000 0.00035 0.00034 2.09675 A4 2.06750 0.00009 0.00000 0.00146 0.00146 2.06896 A5 2.09077 -0.00003 0.00000 -0.00051 -0.00051 2.09026 A6 2.09725 -0.00005 0.00000 -0.00060 -0.00060 2.09666 A7 2.07608 0.00000 0.00000 0.00093 0.00092 2.07700 A8 1.70436 -0.00004 0.00000 -0.00560 -0.00560 1.69876 A9 2.10509 -0.00005 0.00000 0.00118 0.00115 2.10624 A10 1.73577 -0.00003 0.00000 0.00041 0.00041 1.73618 A11 2.02259 0.00007 0.00000 0.00102 0.00102 2.02361 A12 1.64546 0.00003 0.00000 -0.00209 -0.00209 1.64336 A13 2.07757 0.00000 0.00000 -0.00055 -0.00056 2.07701 A14 1.69571 -0.00009 0.00000 0.00335 0.00335 1.69906 A15 2.10803 -0.00007 0.00000 -0.00215 -0.00217 2.10586 A16 1.73604 0.00007 0.00000 -0.00001 -0.00001 1.73604 A17 2.02402 0.00006 0.00000 -0.00034 -0.00034 2.02368 A18 1.63987 0.00003 0.00000 0.00407 0.00408 1.64395 A19 1.92955 0.00000 0.00000 0.00032 0.00032 1.92987 A20 1.91828 -0.00010 0.00000 -0.00041 -0.00041 1.91787 A21 1.91750 0.00012 0.00000 0.00037 0.00038 1.91788 A22 1.90986 0.00012 0.00000 0.00243 0.00243 1.91229 A23 1.91435 -0.00006 0.00000 -0.00216 -0.00216 1.91219 A24 1.87344 -0.00009 0.00000 -0.00057 -0.00058 1.87286 A25 1.87341 -0.00003 0.00000 -0.00516 -0.00517 1.86824 A26 1.55112 0.00000 0.00000 -0.00587 -0.00585 1.54527 A27 1.78857 -0.00015 0.00000 -0.00266 -0.00265 1.78592 A28 2.21747 -0.00002 0.00000 0.00358 0.00354 2.22101 A29 1.90015 0.00009 0.00000 0.00160 0.00157 1.90171 A30 2.02984 0.00002 0.00000 0.00253 0.00249 2.03234 A31 1.86295 0.00006 0.00000 0.00549 0.00548 1.86843 A32 1.53824 0.00002 0.00000 0.00757 0.00759 1.54583 A33 1.78557 0.00006 0.00000 -0.00004 -0.00003 1.78554 A34 2.22417 -0.00002 0.00000 -0.00323 -0.00328 2.22089 A35 1.90403 -0.00015 0.00000 -0.00232 -0.00234 1.90168 A36 2.03382 0.00010 0.00000 -0.00154 -0.00158 2.03224 A37 1.84680 0.00011 0.00000 0.00083 0.00083 1.84763 A38 1.84891 0.00003 0.00000 -0.00130 -0.00132 1.84759 A39 1.88609 0.00004 0.00000 -0.00025 -0.00025 1.88585 A40 1.92270 0.00003 0.00000 0.00012 0.00012 1.92282 A41 1.96906 -0.00001 0.00000 0.00010 0.00009 1.96916 A42 1.83737 0.00002 0.00000 0.00089 0.00089 1.83826 A43 1.90616 -0.00005 0.00000 -0.00051 -0.00051 1.90565 A44 1.93698 -0.00002 0.00000 -0.00031 -0.00031 1.93668 A45 1.96844 0.00014 0.00000 0.00069 0.00068 1.96912 A46 1.92227 0.00002 0.00000 0.00042 0.00042 1.92269 A47 1.88607 -0.00004 0.00000 -0.00001 -0.00001 1.88606 A48 1.93702 -0.00011 0.00000 -0.00027 -0.00027 1.93676 A49 1.90648 -0.00006 0.00000 -0.00085 -0.00085 1.90564 A50 1.83820 0.00005 0.00000 -0.00004 -0.00004 1.83815 D1 0.00416 -0.00002 0.00000 -0.00388 -0.00388 0.00028 D2 2.89575 -0.00001 0.00000 -0.00239 -0.00239 2.89336 D3 -2.89203 0.00000 0.00000 -0.00087 -0.00087 -2.89291 D4 -0.00045 0.00001 0.00000 0.00062 0.00062 0.00017 D5 -2.98426 -0.00001 0.00000 -0.00304 -0.00304 -2.98730 D6 -1.15114 0.00002 0.00000 -0.00117 -0.00117 -1.15231 D7 0.57605 -0.00001 0.00000 0.00527 0.00526 0.58132 D8 -0.08897 -0.00003 0.00000 -0.00609 -0.00609 -0.09506 D9 1.74415 0.00000 0.00000 -0.00422 -0.00421 1.73993 D10 -2.81184 -0.00003 0.00000 0.00222 0.00221 -2.80963 D11 2.98978 0.00000 0.00000 -0.00284 -0.00284 2.98694 D12 1.15213 0.00006 0.00000 -0.00018 -0.00018 1.15195 D13 -0.58640 0.00006 0.00000 0.00552 0.00552 -0.58088 D14 0.09915 -0.00002 0.00000 -0.00435 -0.00435 0.09480 D15 -1.73850 0.00004 0.00000 -0.00169 -0.00169 -1.74019 D16 2.80616 0.00004 0.00000 0.00401 0.00401 2.81017 D17 -0.99191 -0.00005 0.00000 -0.00507 -0.00506 -0.99697 D18 3.04510 -0.00002 0.00000 -0.00549 -0.00550 3.03960 D19 1.00804 -0.00003 0.00000 -0.00646 -0.00646 1.00159 D20 -3.10663 -0.00003 0.00000 -0.00460 -0.00459 -3.11122 D21 0.93038 0.00000 0.00000 -0.00502 -0.00503 0.92535 D22 -1.10668 0.00000 0.00000 -0.00599 -0.00599 -1.11267 D23 1.13194 -0.00010 0.00000 -0.00525 -0.00523 1.12671 D24 -1.11423 -0.00007 0.00000 -0.00567 -0.00567 -1.11991 D25 3.13190 -0.00008 0.00000 -0.00664 -0.00663 3.12526 D26 0.55797 -0.00001 0.00000 -0.00863 -0.00863 0.54933 D27 2.73248 -0.00004 0.00000 -0.00816 -0.00816 2.72432 D28 -1.55128 0.00001 0.00000 -0.00799 -0.00799 -1.55928 D29 -3.00554 0.00003 0.00000 -0.00054 -0.00054 -3.00608 D30 -0.83103 0.00000 0.00000 -0.00007 -0.00007 -0.83109 D31 1.16839 0.00005 0.00000 0.00010 0.00010 1.16849 D32 -1.21360 0.00002 0.00000 -0.00097 -0.00096 -1.21456 D33 0.96092 -0.00001 0.00000 -0.00049 -0.00049 0.96043 D34 2.96034 0.00005 0.00000 -0.00033 -0.00033 2.96002 D35 1.00019 -0.00001 0.00000 -0.00443 -0.00445 0.99574 D36 -3.03667 -0.00002 0.00000 -0.00405 -0.00403 -3.04070 D37 -0.99878 0.00010 0.00000 -0.00391 -0.00391 -1.00269 D38 3.11417 -0.00002 0.00000 -0.00411 -0.00413 3.11005 D39 -0.92269 -0.00002 0.00000 -0.00372 -0.00371 -0.92640 D40 1.11520 0.00010 0.00000 -0.00359 -0.00359 1.11162 D41 -1.12414 0.00006 0.00000 -0.00355 -0.00357 -1.12771 D42 1.12218 0.00006 0.00000 -0.00316 -0.00315 1.11903 D43 -3.12311 0.00017 0.00000 -0.00302 -0.00303 -3.12614 D44 1.56588 -0.00002 0.00000 -0.00924 -0.00923 1.55664 D45 -2.71863 0.00004 0.00000 -0.00825 -0.00825 -2.72688 D46 -0.54338 0.00002 0.00000 -0.00849 -0.00849 -0.55187 D47 -1.16920 -0.00001 0.00000 -0.00114 -0.00114 -1.17034 D48 0.82948 0.00005 0.00000 -0.00016 -0.00016 0.82932 D49 3.00473 0.00004 0.00000 -0.00039 -0.00039 3.00434 D50 -2.95884 -0.00012 0.00000 -0.00317 -0.00317 -2.96201 D51 -0.96016 -0.00005 0.00000 -0.00218 -0.00219 -0.96235 D52 1.21509 -0.00007 0.00000 -0.00242 -0.00242 1.21267 D53 1.78913 0.00009 0.00000 -0.00206 -0.00207 1.78706 D54 -2.37206 0.00012 0.00000 -0.00037 -0.00037 -2.37243 D55 -0.29570 0.00006 0.00000 -0.00195 -0.00194 -0.29764 D56 -1.79625 0.00016 0.00000 0.00940 0.00940 -1.78685 D57 2.36254 0.00012 0.00000 0.01016 0.01016 2.37270 D58 0.28908 0.00006 0.00000 0.00878 0.00878 0.29786 D59 -0.00473 -0.00001 0.00000 0.00544 0.00544 0.00071 D60 -1.76408 -0.00008 0.00000 -0.00783 -0.00781 -1.77189 D61 1.91258 0.00003 0.00000 0.00698 0.00698 1.91955 D62 1.77752 -0.00005 0.00000 -0.00505 -0.00506 1.77245 D63 0.01817 -0.00012 0.00000 -0.01832 -0.01832 -0.00015 D64 -2.58836 -0.00001 0.00000 -0.00351 -0.00353 -2.59189 D65 -1.92873 0.00014 0.00000 0.01025 0.01025 -1.91848 D66 2.59510 0.00007 0.00000 -0.00303 -0.00300 2.59210 D67 -0.01143 0.00018 0.00000 0.01179 0.01179 0.00036 D68 -2.15313 -0.00005 0.00000 -0.00595 -0.00594 -2.15907 D69 -0.17278 -0.00012 0.00000 -0.01239 -0.01239 -0.18517 D70 2.47225 0.00003 0.00000 0.00148 0.00148 2.47374 D71 2.15907 -0.00006 0.00000 -0.00052 -0.00052 2.15854 D72 0.19040 -0.00010 0.00000 -0.00579 -0.00578 0.18462 D73 -2.48160 0.00002 0.00000 0.00775 0.00776 -2.47384 D74 -0.00785 0.00000 0.00000 0.00951 0.00951 0.00166 D75 -2.17427 -0.00004 0.00000 0.00865 0.00865 -2.16562 D76 2.08971 0.00000 0.00000 0.00935 0.00936 2.09907 D77 -2.10563 0.00000 0.00000 0.01011 0.01011 -2.09552 D78 2.01114 -0.00004 0.00000 0.00925 0.00925 2.02039 D79 -0.00806 -0.00001 0.00000 0.00996 0.00996 0.00189 D80 2.15957 0.00002 0.00000 0.00951 0.00951 2.16908 D81 -0.00685 -0.00003 0.00000 0.00865 0.00865 0.00180 D82 -2.02605 0.00001 0.00000 0.00936 0.00935 -2.01670 Item Value Threshold Converged? Maximum Force 0.000404 0.000450 YES RMS Force 0.000090 0.000300 YES Maximum Displacement 0.015058 0.001800 NO RMS Displacement 0.004511 0.001200 NO Predicted change in Energy=-1.055346D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.785049 0.705735 1.529342 2 6 0 -0.785663 -0.705704 1.529492 3 6 0 -1.108185 -1.366385 0.358393 4 6 0 -1.107346 1.366351 0.358126 5 1 0 -0.318231 1.245274 2.349542 6 1 0 -0.319450 -1.245464 2.349893 7 1 0 -0.970973 -2.445359 0.305912 8 1 0 -0.969561 2.445237 0.305399 9 6 0 2.578902 0.000367 0.173601 10 6 0 0.716699 -0.692084 -0.871385 11 6 0 0.716451 0.691274 -0.872026 12 1 0 3.469329 0.000009 -0.479891 13 1 0 0.388065 -1.347132 -1.666563 14 1 0 0.387668 1.345370 -1.667935 15 1 0 2.874861 0.000970 1.226386 16 8 0 1.781379 1.144328 -0.097029 17 8 0 1.781459 -1.144058 -0.095627 18 6 0 -2.115707 0.779034 -0.607469 19 1 0 -3.112828 1.139689 -0.319592 20 1 0 -1.945462 1.172550 -1.618637 21 6 0 -2.115277 -0.778678 -0.608273 22 1 0 -1.942996 -1.171142 -1.619524 23 1 0 -3.112745 -1.140161 -0.322655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411439 0.000000 3 C 2.401919 1.382748 0.000000 4 C 1.382764 2.401873 2.732737 0.000000 5 H 1.087083 2.167323 3.377790 2.145483 0.000000 6 H 2.167317 1.087084 2.145413 3.377794 2.490738 7 H 3.385371 2.134921 1.088928 3.814506 4.268871 8 H 2.134935 3.385358 3.814510 1.088926 2.458182 9 C 3.694825 3.695574 3.936594 3.935528 3.831173 10 C 3.157948 2.832224 2.301574 3.012640 3.898565 11 C 2.832186 3.158351 3.012837 2.301139 3.428699 12 H 4.757603 4.758215 4.850091 4.849238 4.888965 13 H 3.975458 3.464655 2.517853 3.701164 4.832030 14 H 3.465109 3.975821 3.700973 2.518022 4.080249 15 H 3.739441 3.740414 4.299736 4.298385 3.606329 16 O 3.069852 3.557793 3.854954 2.932779 3.225563 17 O 3.556574 3.069736 2.933531 3.853990 4.012039 18 C 2.518329 2.922339 2.559456 1.514631 3.491735 19 H 3.004235 3.498612 3.280041 2.128998 3.865901 20 H 3.387365 3.844956 3.325038 2.155826 4.289476 21 C 2.922735 2.518579 1.514621 2.559493 4.009292 22 H 3.844328 3.387087 2.155734 3.323895 4.922642 23 H 3.500770 3.005746 2.129146 3.281416 4.543153 6 7 8 9 10 6 H 0.000000 7 H 2.458066 0.000000 8 H 4.268943 4.890596 0.000000 9 C 3.832595 4.312852 4.311189 0.000000 10 C 3.428771 2.703375 3.751144 2.244835 0.000000 11 C 3.899334 3.751453 2.702842 2.244863 1.383358 12 H 4.890166 5.129677 5.128310 1.104497 2.865175 13 H 4.079563 2.635098 4.484847 3.162550 1.081386 14 H 4.832741 4.484596 2.635494 3.162561 2.212233 15 H 3.608253 4.649972 4.647821 1.093594 3.088468 16 O 4.013977 4.541327 3.069525 1.420539 2.259553 17 O 3.225627 3.070911 4.540041 1.420602 1.392765 18 C 4.008880 3.541382 2.218831 4.822421 3.202557 19 H 4.540712 4.222720 2.586244 5.825554 4.280788 20 H 4.923407 4.212218 2.504801 5.005596 3.335019 21 C 3.491938 2.218781 3.541340 4.822193 2.845490 22 H 4.289254 2.505147 4.210831 5.003528 2.804138 23 H 3.867311 2.585696 4.224070 5.825969 3.894422 11 12 13 14 15 11 C 0.000000 12 H 2.865301 0.000000 13 H 2.212290 3.566113 0.000000 14 H 1.081394 3.566241 2.692503 0.000000 15 H 3.088460 1.806869 4.046071 4.046064 0.000000 16 O 1.392821 2.074903 3.257627 2.109643 2.062620 17 O 2.259531 2.074959 2.109650 3.257616 2.062605 18 C 2.845841 5.640548 3.451252 2.777088 5.373470 19 H 3.894821 6.682017 4.500541 3.756835 6.288016 20 H 2.806214 5.656107 3.434596 2.340042 5.718590 21 C 3.201407 5.640093 2.776660 3.449522 5.373575 22 H 3.331667 5.653637 2.338169 3.430331 5.717062 23 H 4.280035 6.681946 3.755609 4.498948 6.289128 16 17 18 19 20 16 O 0.000000 17 O 2.288387 0.000000 18 C 3.947311 4.375862 0.000000 19 H 4.899266 5.405525 1.098724 0.000000 20 H 4.025597 4.645016 1.098317 1.746808 0.000000 21 C 4.375300 3.947259 1.557712 2.181417 2.203852 22 H 4.642236 4.024246 2.203921 2.897977 2.343693 23 H 5.405760 4.899468 2.181401 2.279852 2.896679 21 22 23 21 C 0.000000 22 H 1.098334 0.000000 23 H 1.098722 1.746752 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.814325 -0.705126 1.467212 2 6 0 0.815048 0.706312 1.466719 3 6 0 1.103625 1.366449 0.286492 4 6 0 1.102576 -1.366288 0.287461 5 1 0 0.371376 -1.244263 2.300804 6 1 0 0.372789 1.246474 2.300016 7 1 0 0.965033 2.445410 0.237520 8 1 0 0.963245 -2.445185 0.239218 9 6 0 -2.587364 -0.000065 0.208983 10 6 0 -0.756101 0.691764 -0.889713 11 6 0 -0.755974 -0.691595 -0.889747 12 1 0 -3.496312 0.000082 -0.418493 13 1 0 -0.450546 1.346432 -1.694350 14 1 0 -0.450389 -1.346071 -1.694539 15 1 0 -2.852762 -0.000178 1.269885 16 8 0 -1.798084 -1.144215 -0.084084 17 8 0 -1.797954 1.144172 -0.083696 18 6 0 2.082643 -0.779484 -0.707144 19 1 0 3.087642 -1.140099 -0.448057 20 1 0 1.883205 -1.173432 -1.712793 21 6 0 2.082304 0.778227 -0.708627 22 1 0 1.880888 1.170260 -1.714648 23 1 0 3.087640 1.139749 -0.452127 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9530075 0.9987428 0.9272224 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 649.0961070621 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= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\ex2\hopefully correct\endo b3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.003886 0.000339 0.001349 Ang= 0.47 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) = -500.490586360 A.U. after 9 cycles NFock= 9 Conv=0.95D-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 0.000009993 0.000014690 -0.000005324 2 6 0.000010129 -0.000013370 -0.000003767 3 6 -0.000002165 -0.000024320 0.000002722 4 6 -0.000009481 0.000022424 0.000011387 5 1 0.000005762 -0.000000818 -0.000003497 6 1 0.000005209 0.000000741 -0.000003417 7 1 -0.000004008 -0.000001117 0.000007927 8 1 -0.000001032 0.000000455 0.000004975 9 6 0.000023000 -0.000014868 -0.000018843 10 6 0.000021700 0.000003970 -0.000037324 11 6 0.000027696 -0.000008104 -0.000034612 12 1 0.000005498 -0.000002535 0.000000103 13 1 -0.000003605 0.000008148 -0.000004818 14 1 -0.000006668 -0.000008457 -0.000003105 15 1 -0.000000156 0.000002069 0.000007626 16 8 -0.000051063 -0.000007576 0.000048302 17 8 -0.000039463 0.000028046 0.000043626 18 6 0.000008560 -0.000020853 -0.000009882 19 1 -0.000001256 -0.000005865 -0.000001143 20 1 0.000003485 -0.000005143 -0.000001847 21 6 -0.000001287 0.000020430 -0.000001309 22 1 -0.000000810 0.000007935 -0.000001668 23 1 -0.000000038 0.000004120 0.000003886 ------------------------------------------------------------------- Cartesian Forces: Max 0.000051063 RMS 0.000016129 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000033721 RMS 0.000008764 Search for a saddle point. Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03897 0.00084 0.00303 0.00349 0.00487 Eigenvalues --- 0.01345 0.01452 0.01498 0.01609 0.02305 Eigenvalues --- 0.02406 0.02529 0.02841 0.03201 0.03555 Eigenvalues --- 0.03631 0.04080 0.04362 0.04644 0.05179 Eigenvalues --- 0.05190 0.05476 0.07059 0.07201 0.07504 Eigenvalues --- 0.07507 0.07950 0.08525 0.09160 0.09527 Eigenvalues --- 0.09587 0.10219 0.10658 0.10987 0.11806 Eigenvalues --- 0.11868 0.12655 0.14570 0.18602 0.18975 Eigenvalues --- 0.23133 0.25511 0.25810 0.25893 0.28666 Eigenvalues --- 0.29243 0.29885 0.30414 0.31511 0.31912 Eigenvalues --- 0.31936 0.32769 0.33991 0.35270 0.35272 Eigenvalues --- 0.35974 0.36065 0.37697 0.38792 0.39192 Eigenvalues --- 0.41554 0.41582 0.43839 Eigenvectors required to have negative eigenvalues: R7 R10 D64 D66 D70 1 -0.56529 -0.55962 0.17404 -0.17360 -0.15582 D73 R16 D13 D7 D26 1 0.15482 0.12332 -0.11835 0.11651 0.11374 RFO step: Lambda0=5.797909226D-09 Lambda=-3.11374798D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00053673 RMS(Int)= 0.00000039 Iteration 2 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66723 0.00001 0.00000 0.00002 0.00002 2.66725 R2 2.61304 0.00000 0.00000 0.00002 0.00002 2.61307 R3 2.05429 0.00000 0.00000 -0.00001 -0.00001 2.05428 R4 2.61302 0.00000 0.00000 0.00002 0.00002 2.61304 R5 2.05429 0.00000 0.00000 -0.00001 -0.00001 2.05428 R6 2.05778 0.00000 0.00000 0.00000 0.00000 2.05778 R7 4.34934 0.00000 0.00000 -0.00021 -0.00021 4.34914 R8 2.86222 0.00001 0.00000 0.00000 0.00000 2.86222 R9 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R10 4.34852 -0.00001 0.00000 -0.00063 -0.00063 4.34789 R11 2.86224 0.00001 0.00000 0.00000 0.00000 2.86224 R12 2.08720 0.00001 0.00000 0.00004 0.00004 2.08724 R13 2.06659 0.00001 0.00000 -0.00002 -0.00002 2.06657 R14 2.68443 0.00001 0.00000 0.00001 0.00001 2.68444 R15 2.68455 0.00000 0.00000 -0.00013 -0.00013 2.68442 R16 2.61417 -0.00002 0.00000 0.00004 0.00004 2.61421 R17 2.04352 0.00000 0.00000 0.00001 0.00001 2.04354 R18 2.63194 -0.00001 0.00000 0.00012 0.00012 2.63206 R19 2.04354 0.00000 0.00000 0.00002 0.00002 2.04355 R20 2.63205 -0.00001 0.00000 0.00015 0.00015 2.63220 R21 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R22 2.07552 0.00000 0.00000 -0.00001 -0.00001 2.07551 R23 2.94365 -0.00001 0.00000 -0.00009 -0.00009 2.94356 R24 2.07555 0.00000 0.00000 -0.00001 -0.00001 2.07554 R25 2.07628 0.00000 0.00000 0.00000 0.00000 2.07629 A1 2.06888 0.00000 0.00000 0.00000 0.00000 2.06888 A2 2.09027 0.00000 0.00000 -0.00003 -0.00003 2.09025 A3 2.09675 0.00000 0.00000 -0.00001 -0.00001 2.09674 A4 2.06896 0.00000 0.00000 0.00003 0.00003 2.06899 A5 2.09026 0.00000 0.00000 -0.00002 -0.00002 2.09024 A6 2.09666 0.00000 0.00000 -0.00003 -0.00003 2.09662 A7 2.07700 0.00000 0.00000 -0.00003 -0.00003 2.07697 A8 1.69876 -0.00002 0.00000 -0.00036 -0.00036 1.69840 A9 2.10624 0.00000 0.00000 0.00002 0.00002 2.10626 A10 1.73618 0.00001 0.00000 0.00018 0.00018 1.73637 A11 2.02361 0.00001 0.00000 0.00003 0.00003 2.02365 A12 1.64336 0.00001 0.00000 0.00014 0.00014 1.64350 A13 2.07701 0.00000 0.00000 -0.00002 -0.00002 2.07699 A14 1.69906 -0.00002 0.00000 -0.00026 -0.00025 1.69880 A15 2.10586 0.00000 0.00000 -0.00004 -0.00004 2.10582 A16 1.73604 0.00000 0.00000 -0.00001 -0.00001 1.73603 A17 2.02368 0.00001 0.00000 0.00006 0.00006 2.02374 A18 1.64395 0.00001 0.00000 0.00028 0.00028 1.64423 A19 1.92987 0.00000 0.00000 0.00014 0.00014 1.93001 A20 1.91787 0.00001 0.00000 0.00007 0.00007 1.91794 A21 1.91788 0.00001 0.00000 0.00003 0.00003 1.91791 A22 1.91229 0.00000 0.00000 -0.00006 -0.00006 1.91224 A23 1.91219 0.00000 0.00000 0.00003 0.00003 1.91222 A24 1.87286 -0.00002 0.00000 -0.00022 -0.00022 1.87264 A25 1.86824 0.00000 0.00000 -0.00002 -0.00002 1.86822 A26 1.54527 0.00001 0.00000 0.00029 0.00029 1.54556 A27 1.78592 -0.00003 0.00000 -0.00057 -0.00056 1.78536 A28 2.22101 -0.00001 0.00000 0.00002 0.00002 2.22103 A29 1.90171 0.00000 0.00000 -0.00013 -0.00013 1.90158 A30 2.03234 0.00001 0.00000 0.00025 0.00025 2.03259 A31 1.86843 0.00001 0.00000 0.00010 0.00010 1.86853 A32 1.54583 0.00001 0.00000 0.00038 0.00038 1.54621 A33 1.78554 -0.00003 0.00000 -0.00074 -0.00073 1.78481 A34 2.22089 -0.00001 0.00000 -0.00006 -0.00006 2.22082 A35 1.90168 0.00000 0.00000 -0.00010 -0.00010 1.90159 A36 2.03224 0.00001 0.00000 0.00026 0.00026 2.03250 A37 1.84763 0.00000 0.00000 -0.00026 -0.00026 1.84737 A38 1.84759 0.00001 0.00000 -0.00020 -0.00020 1.84739 A39 1.88585 0.00000 0.00000 -0.00001 -0.00001 1.88583 A40 1.92282 0.00000 0.00000 0.00002 0.00002 1.92284 A41 1.96916 0.00000 0.00000 0.00004 0.00003 1.96919 A42 1.83826 0.00000 0.00000 0.00005 0.00005 1.83830 A43 1.90565 0.00000 0.00000 -0.00006 -0.00006 1.90559 A44 1.93668 0.00000 0.00000 -0.00002 -0.00002 1.93666 A45 1.96912 0.00000 0.00000 0.00004 0.00004 1.96917 A46 1.92269 0.00000 0.00000 -0.00001 -0.00001 1.92267 A47 1.88606 0.00000 0.00000 0.00002 0.00002 1.88608 A48 1.93676 -0.00001 0.00000 -0.00006 -0.00006 1.93669 A49 1.90564 0.00000 0.00000 -0.00002 -0.00002 1.90562 A50 1.83815 0.00000 0.00000 0.00003 0.00003 1.83819 D1 0.00028 0.00000 0.00000 0.00004 0.00004 0.00033 D2 2.89336 0.00000 0.00000 -0.00008 -0.00008 2.89328 D3 -2.89291 0.00000 0.00000 0.00022 0.00022 -2.89269 D4 0.00017 0.00000 0.00000 0.00010 0.00010 0.00027 D5 -2.98730 0.00000 0.00000 -0.00003 -0.00003 -2.98733 D6 -1.15231 0.00000 0.00000 -0.00020 -0.00020 -1.15251 D7 0.58132 -0.00001 0.00000 -0.00003 -0.00003 0.58128 D8 -0.09506 0.00000 0.00000 -0.00021 -0.00021 -0.09527 D9 1.73993 0.00000 0.00000 -0.00037 -0.00037 1.73956 D10 -2.80963 -0.00001 0.00000 -0.00021 -0.00021 -2.80984 D11 2.98694 0.00000 0.00000 0.00009 0.00009 2.98702 D12 1.15195 0.00000 0.00000 0.00010 0.00010 1.15205 D13 -0.58088 0.00001 0.00000 0.00015 0.00015 -0.58073 D14 0.09480 0.00000 0.00000 0.00021 0.00021 0.09500 D15 -1.74019 0.00000 0.00000 0.00022 0.00022 -1.73997 D16 2.81017 0.00001 0.00000 0.00027 0.00027 2.81044 D17 -0.99697 0.00000 0.00000 -0.00024 -0.00024 -0.99721 D18 3.03960 0.00000 0.00000 -0.00036 -0.00036 3.03924 D19 1.00159 -0.00001 0.00000 -0.00064 -0.00064 1.00095 D20 -3.11122 0.00000 0.00000 -0.00015 -0.00015 -3.11138 D21 0.92535 0.00001 0.00000 -0.00028 -0.00028 0.92507 D22 -1.11267 -0.00001 0.00000 -0.00056 -0.00056 -1.11322 D23 1.12671 -0.00001 0.00000 -0.00025 -0.00025 1.12646 D24 -1.11991 0.00000 0.00000 -0.00037 -0.00037 -1.12028 D25 3.12526 -0.00002 0.00000 -0.00065 -0.00065 3.12461 D26 0.54933 -0.00001 0.00000 -0.00035 -0.00035 0.54899 D27 2.72432 -0.00001 0.00000 -0.00041 -0.00041 2.72392 D28 -1.55928 0.00000 0.00000 -0.00036 -0.00036 -1.55964 D29 -3.00608 0.00000 0.00000 -0.00030 -0.00030 -3.00638 D30 -0.83109 0.00000 0.00000 -0.00036 -0.00036 -0.83145 D31 1.16849 0.00000 0.00000 -0.00032 -0.00032 1.16818 D32 -1.21456 0.00001 0.00000 -0.00001 -0.00001 -1.21457 D33 0.96043 0.00001 0.00000 -0.00007 -0.00007 0.96036 D34 2.96002 0.00001 0.00000 -0.00003 -0.00003 2.95999 D35 0.99574 0.00001 0.00000 -0.00003 -0.00003 0.99572 D36 -3.04070 0.00000 0.00000 0.00007 0.00007 -3.04063 D37 -1.00269 0.00001 0.00000 0.00037 0.00037 -1.00232 D38 3.11005 0.00000 0.00000 -0.00012 -0.00012 3.10993 D39 -0.92640 -0.00001 0.00000 -0.00002 -0.00002 -0.92642 D40 1.11162 0.00001 0.00000 0.00027 0.00027 1.11189 D41 -1.12771 0.00001 0.00000 0.00001 0.00001 -1.12771 D42 1.11903 0.00000 0.00000 0.00010 0.00010 1.11913 D43 -3.12614 0.00002 0.00000 0.00040 0.00040 -3.12574 D44 1.55664 0.00000 0.00000 -0.00025 -0.00025 1.55639 D45 -2.72688 0.00001 0.00000 -0.00019 -0.00019 -2.72707 D46 -0.55187 0.00001 0.00000 -0.00018 -0.00018 -0.55205 D47 -1.17034 0.00000 0.00000 -0.00024 -0.00024 -1.17057 D48 0.82932 0.00000 0.00000 -0.00018 -0.00018 0.82915 D49 3.00434 0.00000 0.00000 -0.00017 -0.00017 3.00417 D50 -2.96201 -0.00001 0.00000 -0.00038 -0.00038 -2.96239 D51 -0.96235 -0.00001 0.00000 -0.00033 -0.00033 -0.96267 D52 1.21267 -0.00001 0.00000 -0.00032 -0.00032 1.21235 D53 1.78706 0.00000 0.00000 -0.00255 -0.00255 1.78451 D54 -2.37243 0.00000 0.00000 -0.00238 -0.00238 -2.37480 D55 -0.29764 -0.00001 0.00000 -0.00250 -0.00250 -0.30014 D56 -1.78685 0.00000 0.00000 0.00256 0.00256 -1.78429 D57 2.37270 0.00000 0.00000 0.00235 0.00235 2.37505 D58 0.29786 0.00001 0.00000 0.00253 0.00253 0.30038 D59 0.00071 0.00000 0.00000 0.00016 0.00016 0.00087 D60 -1.77189 -0.00001 0.00000 -0.00040 -0.00040 -1.77229 D61 1.91955 -0.00003 0.00000 -0.00068 -0.00068 1.91887 D62 1.77245 0.00001 0.00000 0.00054 0.00054 1.77299 D63 -0.00015 0.00000 0.00000 -0.00002 -0.00002 -0.00017 D64 -2.59189 -0.00002 0.00000 -0.00031 -0.00031 -2.59220 D65 -1.91848 0.00003 0.00000 0.00088 0.00088 -1.91760 D66 2.59210 0.00002 0.00000 0.00032 0.00032 2.59242 D67 0.00036 0.00000 0.00000 0.00004 0.00004 0.00039 D68 -2.15907 0.00000 0.00000 -0.00125 -0.00125 -2.16032 D69 -0.18517 -0.00001 0.00000 -0.00159 -0.00159 -0.18676 D70 2.47374 0.00000 0.00000 -0.00135 -0.00135 2.47238 D71 2.15854 0.00000 0.00000 0.00125 0.00125 2.15979 D72 0.18462 0.00001 0.00000 0.00152 0.00152 0.18614 D73 -2.47384 0.00000 0.00000 0.00137 0.00137 -2.47247 D74 0.00166 0.00000 0.00000 0.00034 0.00034 0.00199 D75 -2.16562 0.00000 0.00000 0.00037 0.00037 -2.16525 D76 2.09907 0.00000 0.00000 0.00038 0.00038 2.09944 D77 -2.09552 0.00000 0.00000 0.00037 0.00037 -2.09514 D78 2.02039 0.00000 0.00000 0.00041 0.00041 2.02080 D79 0.00189 0.00000 0.00000 0.00041 0.00041 0.00231 D80 2.16908 0.00000 0.00000 0.00037 0.00037 2.16945 D81 0.00180 0.00000 0.00000 0.00040 0.00040 0.00220 D82 -2.01670 0.00000 0.00000 0.00041 0.00041 -2.01629 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.002877 0.001800 NO RMS Displacement 0.000537 0.001200 YES Predicted change in Energy=-1.527754D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.784838 0.705706 1.529094 2 6 0 -0.785605 -0.705744 1.529267 3 6 0 -1.108342 -1.366452 0.358230 4 6 0 -1.107265 1.366346 0.357913 5 1 0 -0.317676 1.245181 2.349134 6 1 0 -0.319245 -1.245516 2.349571 7 1 0 -0.971309 -2.445452 0.305840 8 1 0 -0.969391 2.445218 0.305175 9 6 0 2.578776 0.000473 0.173799 10 6 0 0.716763 -0.692170 -0.871027 11 6 0 0.716413 0.691209 -0.871757 12 1 0 3.468176 0.000081 -0.481128 13 1 0 0.388704 -1.347314 -1.666372 14 1 0 0.388107 1.345180 -1.667978 15 1 0 2.876268 0.001224 1.226139 16 8 0 1.780654 1.144291 -0.095693 17 8 0 1.780876 -1.143861 -0.094105 18 6 0 -2.115829 0.779049 -0.607483 19 1 0 -3.112902 1.139577 -0.319280 20 1 0 -1.945874 1.172653 -1.618660 21 6 0 -2.115348 -0.778615 -0.608452 22 1 0 -1.942924 -1.170903 -1.619743 23 1 0 -3.112849 -1.140141 -0.323001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411450 0.000000 3 C 2.401961 1.382759 0.000000 4 C 1.382776 2.401894 2.732798 0.000000 5 H 1.087079 2.167313 3.377792 2.145482 0.000000 6 H 2.167309 1.087081 2.145400 3.377796 2.490698 7 H 3.385397 2.134911 1.088928 3.814577 4.268847 8 H 2.134933 3.385371 3.814571 1.088924 2.458167 9 C 3.694331 3.695280 3.936666 3.935277 3.830250 10 C 3.157443 2.831732 2.301464 3.012451 3.897798 11 C 2.831616 3.157919 3.012734 2.300804 3.427880 12 H 4.756787 4.757575 4.849376 4.848229 4.888080 13 H 3.975310 3.464494 2.518039 3.701297 4.831593 14 H 3.464967 3.975710 3.701057 2.518099 4.079868 15 H 3.740559 3.741792 4.301270 4.299525 3.606914 16 O 3.068230 3.556516 3.854370 2.931747 3.223406 17 O 3.555076 3.068242 2.932871 3.853157 4.010095 18 C 2.518308 2.922295 2.559454 1.514631 3.491736 19 H 3.004099 3.498378 3.279857 2.128990 3.865860 20 H 3.387388 3.845002 3.325147 2.155835 4.289485 21 C 2.922767 2.518604 1.514624 2.559483 4.009325 22 H 3.844216 3.387038 2.155723 3.323715 4.922487 23 H 3.501006 3.005938 2.129164 3.281538 4.543464 6 7 8 9 10 6 H 0.000000 7 H 2.458021 0.000000 8 H 4.268930 4.890670 0.000000 9 C 3.832101 4.313130 4.310862 0.000000 10 C 3.428083 2.703443 3.750970 2.244662 0.000000 11 C 3.898775 3.751504 2.702527 2.244704 1.383379 12 H 4.889675 5.129228 5.127277 1.104518 2.863827 13 H 4.079136 2.635368 4.484944 3.162147 1.081393 14 H 4.832469 4.484737 2.635569 3.162184 2.212225 15 H 3.609399 4.651561 4.648697 1.093582 3.089071 16 O 4.012489 4.541011 3.068527 1.420543 2.259556 17 O 3.223723 3.070606 4.539260 1.420534 1.392828 18 C 4.008834 3.541397 2.218870 4.822437 3.202736 19 H 4.540480 4.222514 2.586365 5.825452 4.280895 20 H 4.923446 4.212382 2.504812 5.005934 3.335589 21 C 3.491974 2.218805 3.541332 4.822208 2.845570 22 H 4.289214 2.505271 4.210631 5.003467 2.804228 23 H 3.867553 2.585627 4.224194 5.826011 3.894475 11 12 13 14 15 11 C 0.000000 12 H 2.863991 0.000000 13 H 2.212325 3.564186 0.000000 14 H 1.081403 3.564369 2.692495 0.000000 15 H 3.089048 1.806962 4.046374 4.046366 0.000000 16 O 1.392898 2.074972 3.257707 2.109887 2.062574 17 O 2.259492 2.074938 2.109872 3.257638 2.062558 18 C 2.845901 5.639491 3.451862 2.777562 5.374776 19 H 3.894859 6.680961 4.501169 3.757437 6.289224 20 H 2.806676 5.655161 3.435515 2.340869 5.719981 21 C 3.201341 5.638999 2.777208 3.449694 5.374951 22 H 3.331519 5.652225 2.338757 3.430264 5.718176 23 H 4.279980 6.680943 3.756120 4.499164 6.290634 16 17 18 19 20 16 O 0.000000 17 O 2.288152 0.000000 18 C 3.946886 4.375551 0.000000 19 H 4.898664 5.404985 1.098725 0.000000 20 H 4.025822 4.645339 1.098311 1.746836 0.000000 21 C 4.374851 3.946963 1.557665 2.181329 2.203790 22 H 4.641970 4.024300 2.203833 2.897994 2.343558 23 H 5.405245 4.899077 2.181346 2.279721 2.896477 21 22 23 21 C 0.000000 22 H 1.098330 0.000000 23 H 1.098723 1.746771 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.813421 -0.704987 1.467105 2 6 0 0.814351 0.706463 1.466500 3 6 0 1.103601 1.366506 0.286372 4 6 0 1.102207 -1.366292 0.287551 5 1 0 0.369798 -1.243965 2.300436 6 1 0 0.371659 1.246732 2.299493 7 1 0 0.965251 2.445495 0.237338 8 1 0 0.962763 -2.445174 0.239349 9 6 0 -2.587433 -0.000045 0.208006 10 6 0 -0.755928 0.691803 -0.889920 11 6 0 -0.755755 -0.691576 -0.889918 12 1 0 -3.495167 0.000113 -0.421264 13 1 0 -0.450633 1.346482 -1.694657 14 1 0 -0.450387 -1.346013 -1.694837 15 1 0 -2.854763 -0.000197 1.268410 16 8 0 -1.797458 -1.144108 -0.083547 17 8 0 -1.797377 1.144044 -0.083180 18 6 0 2.082867 -0.779638 -0.706558 19 1 0 3.087721 -1.140140 -0.446743 20 1 0 1.884071 -1.173758 -1.712260 21 6 0 2.082534 0.778026 -0.708347 22 1 0 1.881356 1.169797 -1.714514 23 1 0 3.087818 1.139576 -0.451683 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533120 0.9989730 0.9273769 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 649.1317497771 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= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\ex2\hopefully correct\endo b3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000042 0.000108 0.000016 Ang= 0.01 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) = -500.490586506 A.U. after 8 cycles NFock= 8 Conv=0.33D-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 0.000005917 -0.000002199 -0.000003717 2 6 0.000002411 0.000001266 -0.000002335 3 6 -0.000000846 0.000000426 0.000004283 4 6 -0.000004703 0.000000773 0.000007164 5 1 -0.000000731 -0.000000611 -0.000000164 6 1 0.000000196 0.000000772 -0.000000616 7 1 -0.000000631 -0.000000447 0.000001856 8 1 -0.000002458 0.000000748 0.000002057 9 6 -0.000013302 0.000011456 -0.000020052 10 6 0.000025845 0.000002850 0.000000636 11 6 0.000023537 0.000000550 0.000001986 12 1 0.000003112 0.000002358 0.000003736 13 1 0.000001748 0.000002606 -0.000002061 14 1 0.000000708 -0.000000444 -0.000000169 15 1 -0.000002257 -0.000001487 0.000000590 16 8 -0.000016027 -0.000005818 0.000007182 17 8 -0.000026069 -0.000011585 0.000011260 18 6 -0.000000293 -0.000001326 -0.000001581 19 1 0.000000094 0.000001805 -0.000005346 20 1 0.000004527 -0.000001292 -0.000001473 21 6 -0.000000161 -0.000000159 -0.000002396 22 1 -0.000001666 -0.000000585 -0.000001589 23 1 0.000001049 0.000000342 0.000000748 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026069 RMS 0.000007152 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000022891 RMS 0.000004058 Search for a saddle point. Step number 13 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03896 0.00096 0.00249 0.00308 0.00490 Eigenvalues --- 0.01345 0.01450 0.01497 0.01610 0.02304 Eigenvalues --- 0.02407 0.02529 0.02818 0.03196 0.03552 Eigenvalues --- 0.03631 0.04080 0.04361 0.04642 0.05161 Eigenvalues --- 0.05190 0.05473 0.06826 0.07201 0.07481 Eigenvalues --- 0.07504 0.07951 0.08524 0.09131 0.09527 Eigenvalues --- 0.09572 0.10239 0.10658 0.10989 0.11806 Eigenvalues --- 0.11868 0.12654 0.14570 0.18601 0.18952 Eigenvalues --- 0.23128 0.25504 0.25808 0.25893 0.28665 Eigenvalues --- 0.29236 0.29885 0.30413 0.31511 0.31908 Eigenvalues --- 0.31922 0.32772 0.33992 0.35270 0.35272 Eigenvalues --- 0.35974 0.36065 0.37698 0.38792 0.39192 Eigenvalues --- 0.41554 0.41580 0.43839 Eigenvectors required to have negative eigenvalues: R7 R10 D64 D66 D70 1 -0.56444 -0.55984 0.17431 -0.17421 -0.15207 D73 R16 D13 D7 D26 1 0.15150 0.12301 -0.11827 0.11707 0.11408 RFO step: Lambda0=9.983737517D-10 Lambda=-7.79581782D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00055313 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66725 0.00000 0.00000 -0.00002 -0.00002 2.66724 R2 2.61307 0.00000 0.00000 -0.00002 -0.00002 2.61305 R3 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R4 2.61304 0.00000 0.00000 0.00001 0.00001 2.61305 R5 2.05428 0.00000 0.00000 -0.00001 -0.00001 2.05428 R6 2.05778 0.00000 0.00000 0.00000 0.00000 2.05778 R7 4.34914 0.00000 0.00000 -0.00062 -0.00062 4.34851 R8 2.86222 0.00000 0.00000 0.00001 0.00001 2.86223 R9 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R10 4.34789 0.00000 0.00000 0.00037 0.00037 4.34826 R11 2.86224 0.00000 0.00000 -0.00001 -0.00001 2.86223 R12 2.08724 0.00000 0.00000 0.00002 0.00002 2.08725 R13 2.06657 0.00000 0.00000 -0.00003 -0.00003 2.06654 R14 2.68444 -0.00001 0.00000 -0.00009 -0.00009 2.68435 R15 2.68442 0.00000 0.00000 0.00002 0.00002 2.68444 R16 2.61421 0.00000 0.00000 0.00003 0.00003 2.61424 R17 2.04354 0.00000 0.00000 0.00002 0.00002 2.04356 R18 2.63206 -0.00002 0.00000 0.00005 0.00005 2.63211 R19 2.04355 0.00000 0.00000 0.00000 0.00000 2.04356 R20 2.63220 -0.00002 0.00000 -0.00004 -0.00004 2.63215 R21 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R22 2.07551 0.00000 0.00000 0.00001 0.00001 2.07552 R23 2.94356 0.00000 0.00000 0.00000 0.00000 2.94356 R24 2.07554 0.00000 0.00000 -0.00001 -0.00001 2.07553 R25 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 A1 2.06888 0.00000 0.00000 0.00004 0.00004 2.06892 A2 2.09025 0.00000 0.00000 0.00000 0.00000 2.09024 A3 2.09674 0.00000 0.00000 -0.00004 -0.00004 2.09670 A4 2.06899 0.00000 0.00000 -0.00004 -0.00004 2.06895 A5 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A6 2.09662 0.00000 0.00000 0.00004 0.00004 2.09666 A7 2.07697 0.00000 0.00000 -0.00003 -0.00003 2.07695 A8 1.69840 0.00000 0.00000 0.00005 0.00005 1.69845 A9 2.10626 0.00000 0.00000 -0.00011 -0.00011 2.10615 A10 1.73637 0.00000 0.00000 -0.00005 -0.00005 1.73632 A11 2.02365 0.00000 0.00000 0.00001 0.00001 2.02366 A12 1.64350 0.00000 0.00000 0.00031 0.00031 1.64381 A13 2.07699 0.00000 0.00000 -0.00002 -0.00002 2.07697 A14 1.69880 0.00000 0.00000 -0.00024 -0.00024 1.69857 A15 2.10582 0.00000 0.00000 0.00018 0.00018 2.10600 A16 1.73603 0.00000 0.00000 0.00014 0.00014 1.73617 A17 2.02374 0.00000 0.00000 -0.00003 -0.00003 2.02370 A18 1.64423 0.00000 0.00000 -0.00020 -0.00020 1.64402 A19 1.93001 0.00000 0.00000 0.00005 0.00005 1.93006 A20 1.91794 0.00000 0.00000 0.00000 0.00000 1.91794 A21 1.91791 0.00000 0.00000 0.00005 0.00005 1.91795 A22 1.91224 0.00000 0.00000 0.00000 0.00000 1.91223 A23 1.91222 -0.00001 0.00000 -0.00005 -0.00005 1.91217 A24 1.87264 0.00001 0.00000 -0.00005 -0.00005 1.87259 A25 1.86822 0.00000 0.00000 0.00012 0.00012 1.86834 A26 1.54556 0.00001 0.00000 0.00038 0.00038 1.54594 A27 1.78536 -0.00001 0.00000 -0.00040 -0.00040 1.78495 A28 2.22103 0.00000 0.00000 -0.00013 -0.00013 2.22090 A29 1.90158 0.00001 0.00000 -0.00003 -0.00003 1.90155 A30 2.03259 0.00000 0.00000 0.00007 0.00007 2.03266 A31 1.86853 0.00000 0.00000 -0.00012 -0.00012 1.86841 A32 1.54621 0.00000 0.00000 -0.00012 -0.00012 1.54609 A33 1.78481 -0.00001 0.00000 -0.00006 -0.00006 1.78475 A34 2.22082 0.00000 0.00000 0.00007 0.00007 2.22090 A35 1.90159 0.00000 0.00000 -0.00004 -0.00004 1.90155 A36 2.03250 0.00000 0.00000 0.00013 0.00013 2.03264 A37 1.84737 -0.00001 0.00000 -0.00016 -0.00016 1.84720 A38 1.84739 -0.00001 0.00000 -0.00021 -0.00021 1.84718 A39 1.88583 0.00000 0.00000 0.00009 0.00009 1.88593 A40 1.92284 0.00000 0.00000 -0.00007 -0.00007 1.92276 A41 1.96919 0.00000 0.00000 -0.00001 -0.00001 1.96918 A42 1.83830 0.00000 0.00000 -0.00004 -0.00004 1.83826 A43 1.90559 0.00000 0.00000 0.00003 0.00003 1.90562 A44 1.93666 0.00000 0.00000 0.00001 0.00001 1.93666 A45 1.96917 0.00000 0.00000 0.00000 0.00000 1.96917 A46 1.92267 0.00000 0.00000 0.00003 0.00003 1.92271 A47 1.88608 0.00000 0.00000 -0.00007 -0.00007 1.88601 A48 1.93669 0.00000 0.00000 -0.00002 -0.00002 1.93668 A49 1.90562 0.00000 0.00000 0.00002 0.00002 1.90563 A50 1.83819 0.00000 0.00000 0.00003 0.00003 1.83822 D1 0.00033 0.00000 0.00000 -0.00015 -0.00015 0.00018 D2 2.89328 0.00000 0.00000 -0.00017 -0.00017 2.89311 D3 -2.89269 0.00000 0.00000 -0.00015 -0.00015 -2.89284 D4 0.00027 0.00000 0.00000 -0.00017 -0.00017 0.00010 D5 -2.98733 0.00000 0.00000 0.00007 0.00007 -2.98727 D6 -1.15251 0.00000 0.00000 0.00008 0.00008 -1.15243 D7 0.58128 0.00000 0.00000 -0.00027 -0.00027 0.58101 D8 -0.09527 0.00000 0.00000 0.00007 0.00007 -0.09520 D9 1.73956 0.00000 0.00000 0.00008 0.00008 1.73964 D10 -2.80984 0.00000 0.00000 -0.00026 -0.00026 -2.81010 D11 2.98702 0.00000 0.00000 0.00017 0.00017 2.98719 D12 1.15205 0.00000 0.00000 0.00020 0.00020 1.15225 D13 -0.58073 0.00000 0.00000 -0.00017 -0.00017 -0.58090 D14 0.09500 0.00000 0.00000 0.00020 0.00020 0.09520 D15 -1.73997 0.00000 0.00000 0.00023 0.00023 -1.73974 D16 2.81044 0.00000 0.00000 -0.00014 -0.00014 2.81030 D17 -0.99721 0.00000 0.00000 0.00037 0.00037 -0.99684 D18 3.03924 0.00000 0.00000 0.00034 0.00034 3.03958 D19 1.00095 0.00000 0.00000 0.00021 0.00021 1.00116 D20 -3.11138 0.00000 0.00000 0.00039 0.00039 -3.11098 D21 0.92507 0.00000 0.00000 0.00036 0.00036 0.92543 D22 -1.11322 0.00000 0.00000 0.00024 0.00024 -1.11299 D23 1.12646 0.00000 0.00000 0.00032 0.00032 1.12678 D24 -1.12028 0.00000 0.00000 0.00029 0.00029 -1.11999 D25 3.12461 0.00000 0.00000 0.00016 0.00016 3.12478 D26 0.54899 0.00000 0.00000 0.00093 0.00093 0.54992 D27 2.72392 0.00000 0.00000 0.00094 0.00094 2.72486 D28 -1.55964 0.00000 0.00000 0.00096 0.00096 -1.55868 D29 -3.00638 0.00000 0.00000 0.00060 0.00060 -3.00578 D30 -0.83145 0.00000 0.00000 0.00061 0.00061 -0.83084 D31 1.16818 0.00000 0.00000 0.00063 0.00063 1.16880 D32 -1.21457 0.00000 0.00000 0.00071 0.00071 -1.21386 D33 0.96036 0.00000 0.00000 0.00071 0.00071 0.96107 D34 2.95999 0.00000 0.00000 0.00073 0.00073 2.96072 D35 0.99572 0.00000 0.00000 0.00046 0.00046 0.99617 D36 -3.04063 0.00000 0.00000 0.00046 0.00046 -3.04017 D37 -1.00232 0.00000 0.00000 0.00057 0.00057 -1.00176 D38 3.10993 0.00000 0.00000 0.00041 0.00041 3.11034 D39 -0.92642 0.00000 0.00000 0.00042 0.00042 -0.92601 D40 1.11189 0.00000 0.00000 0.00052 0.00052 1.11241 D41 -1.12771 0.00000 0.00000 0.00035 0.00035 -1.12735 D42 1.11913 0.00000 0.00000 0.00036 0.00036 1.11949 D43 -3.12574 0.00000 0.00000 0.00046 0.00046 -3.12528 D44 1.55639 0.00000 0.00000 0.00112 0.00112 1.55752 D45 -2.72707 0.00000 0.00000 0.00108 0.00108 -2.72599 D46 -0.55205 0.00000 0.00000 0.00103 0.00103 -0.55102 D47 -1.17057 0.00000 0.00000 0.00080 0.00080 -1.16978 D48 0.82915 0.00000 0.00000 0.00076 0.00076 0.82990 D49 3.00417 0.00000 0.00000 0.00070 0.00070 3.00487 D50 -2.96239 0.00000 0.00000 0.00075 0.00075 -2.96164 D51 -0.96267 0.00000 0.00000 0.00071 0.00071 -0.96196 D52 1.21235 0.00000 0.00000 0.00066 0.00066 1.21301 D53 1.78451 0.00000 0.00000 -0.00137 -0.00137 1.78313 D54 -2.37480 0.00000 0.00000 -0.00131 -0.00131 -2.37612 D55 -0.30014 -0.00001 0.00000 -0.00140 -0.00140 -0.30155 D56 -1.78429 0.00000 0.00000 0.00127 0.00127 -1.78302 D57 2.37505 0.00000 0.00000 0.00121 0.00121 2.37627 D58 0.30038 0.00001 0.00000 0.00127 0.00127 0.30166 D59 0.00087 0.00000 0.00000 -0.00049 -0.00049 0.00039 D60 -1.77229 0.00000 0.00000 -0.00026 -0.00026 -1.77255 D61 1.91887 -0.00001 0.00000 -0.00062 -0.00062 1.91825 D62 1.77299 0.00000 0.00000 0.00007 0.00007 1.77306 D63 -0.00017 0.00000 0.00000 0.00029 0.00029 0.00012 D64 -2.59220 0.00000 0.00000 -0.00007 -0.00007 -2.59227 D65 -1.91760 0.00001 0.00000 -0.00007 -0.00007 -1.91767 D66 2.59242 0.00001 0.00000 0.00016 0.00016 2.59258 D67 0.00039 0.00000 0.00000 -0.00021 -0.00021 0.00019 D68 -2.16032 0.00000 0.00000 -0.00059 -0.00059 -2.16091 D69 -0.18676 0.00000 0.00000 -0.00065 -0.00065 -0.18741 D70 2.47238 0.00000 0.00000 -0.00083 -0.00083 2.47155 D71 2.15979 0.00000 0.00000 0.00081 0.00081 2.16060 D72 0.18614 0.00000 0.00000 0.00099 0.00099 0.18712 D73 -2.47247 0.00000 0.00000 0.00068 0.00068 -2.47179 D74 0.00199 0.00000 0.00000 -0.00126 -0.00126 0.00074 D75 -2.16525 0.00000 0.00000 -0.00129 -0.00129 -2.16655 D76 2.09944 0.00000 0.00000 -0.00134 -0.00134 2.09811 D77 -2.09514 0.00000 0.00000 -0.00139 -0.00139 -2.09653 D78 2.02080 0.00000 0.00000 -0.00142 -0.00142 2.01937 D79 0.00231 0.00000 0.00000 -0.00147 -0.00147 0.00084 D80 2.16945 0.00000 0.00000 -0.00136 -0.00136 2.16809 D81 0.00220 0.00000 0.00000 -0.00139 -0.00139 0.00081 D82 -2.01629 0.00000 0.00000 -0.00144 -0.00144 -2.01772 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.002568 0.001800 NO RMS Displacement 0.000553 0.001200 YES Predicted change in Energy=-3.848018D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.785128 0.705753 1.529122 2 6 0 -0.785443 -0.705688 1.529217 3 6 0 -1.108063 -1.366386 0.358132 4 6 0 -1.107665 1.366399 0.357985 5 1 0 -0.318201 1.245330 2.349228 6 1 0 -0.318834 -1.245356 2.349444 7 1 0 -0.970841 -2.445361 0.305708 8 1 0 -0.970055 2.445312 0.305357 9 6 0 2.578791 0.000188 0.173697 10 6 0 0.716677 -0.691941 -0.870959 11 6 0 0.716567 0.691456 -0.871341 12 1 0 3.467572 -0.000025 -0.482084 13 1 0 0.388811 -1.346728 -1.666692 14 1 0 0.388500 1.345747 -1.667399 15 1 0 2.877233 0.000534 1.225754 16 8 0 1.780494 1.144101 -0.094633 17 8 0 1.780511 -1.143985 -0.093817 18 6 0 -2.115679 0.778929 -0.607874 19 1 0 -3.112907 1.139801 -0.320639 20 1 0 -1.944846 1.172101 -1.619077 21 6 0 -2.115504 -0.778739 -0.608215 22 1 0 -1.943765 -1.171449 -1.619452 23 1 0 -3.112886 -1.139971 -0.321978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411441 0.000000 3 C 2.401929 1.382767 0.000000 4 C 1.382767 2.401907 2.732786 0.000000 5 H 1.087078 2.167303 3.377781 2.145451 0.000000 6 H 2.167298 1.087077 2.145426 3.377784 2.490686 7 H 3.385373 2.134902 1.088928 3.814573 4.268853 8 H 2.134916 3.385368 3.814561 1.088926 2.458105 9 C 3.694719 3.695101 3.936297 3.935791 3.830910 10 C 3.157428 2.831501 2.301133 3.012522 3.897896 11 C 2.831521 3.157646 3.012572 2.301002 3.427766 12 H 4.756946 4.757251 4.848643 4.848260 4.888693 13 H 3.975429 3.464627 2.518121 3.701326 4.831795 14 H 3.464785 3.975535 3.701100 2.518157 4.079559 15 H 3.741958 3.742464 4.301607 4.300932 3.608671 16 O 3.067759 3.555650 3.853739 2.931850 3.222922 17 O 3.554991 3.067648 2.932163 3.853273 4.010222 18 C 2.518426 2.922460 2.559460 1.514628 3.491835 19 H 3.004758 3.499269 3.280413 2.129055 3.866485 20 H 3.387268 3.844745 3.324678 2.155783 4.289380 21 C 2.922639 2.518534 1.514627 2.559472 4.009191 22 H 3.844456 3.387147 2.155746 3.324154 4.922774 23 H 3.500246 3.005414 2.129115 3.281030 4.542606 6 7 8 9 10 6 H 0.000000 7 H 2.458044 0.000000 8 H 4.268889 4.890673 0.000000 9 C 3.831643 4.312543 4.311644 0.000000 10 C 3.427761 2.703098 3.751152 2.244509 0.000000 11 C 3.898301 3.751321 2.702836 2.244512 1.383397 12 H 4.889302 5.128332 5.127599 1.104528 2.863110 13 H 4.079263 2.635529 4.484982 3.161839 1.081403 14 H 4.832097 4.484803 2.635618 3.161888 2.212282 15 H 3.609677 4.651511 4.650343 1.093568 3.089293 16 O 4.011258 4.540303 3.068984 1.420498 2.259522 17 O 3.222895 3.069713 4.539604 1.420545 1.392852 18 C 4.009003 3.541374 2.218847 4.822379 3.202329 19 H 4.541493 4.223049 2.586125 5.825677 4.280636 20 H 4.923126 4.211830 2.504941 5.005068 3.334372 21 C 3.491919 2.218815 3.541351 4.822294 2.845666 22 H 4.289289 2.505130 4.211171 5.004162 2.805017 23 H 3.867083 2.585806 4.223687 5.825878 3.894568 11 12 13 14 15 11 C 0.000000 12 H 2.863162 0.000000 13 H 2.212284 3.563099 0.000000 14 H 1.081403 3.563251 2.692475 0.000000 15 H 3.089281 1.806990 4.046431 4.046445 0.000000 16 O 1.392876 2.074940 3.257664 2.109953 2.062523 17 O 2.259505 2.074987 2.109946 3.257701 2.062520 18 C 2.845818 5.638731 3.451374 2.777551 5.375617 19 H 3.894760 6.680417 4.500746 3.757130 6.290551 20 H 2.805930 5.653397 3.434053 2.340297 5.719971 21 C 3.201770 5.638532 2.777513 3.450412 5.375698 22 H 3.332784 5.652293 2.339630 3.431914 5.719333 23 H 4.280261 6.680385 3.756712 4.499851 6.291085 16 17 18 19 20 16 O 0.000000 17 O 2.288086 0.000000 18 C 3.946762 4.375174 0.000000 19 H 4.898619 5.404874 1.098725 0.000000 20 H 4.025279 4.644239 1.098317 1.746812 0.000000 21 C 4.374914 3.946763 1.557667 2.181354 2.203802 22 H 4.642947 4.024743 2.203819 2.897530 2.343550 23 H 5.404983 4.898715 2.181361 2.279773 2.896975 21 22 23 21 C 0.000000 22 H 1.098325 0.000000 23 H 1.098723 1.746790 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.813541 -0.705366 1.466910 2 6 0 0.813905 0.706075 1.466607 3 6 0 1.103118 1.366438 0.286640 4 6 0 1.102627 -1.366347 0.287259 5 1 0 0.370103 -1.244698 2.300109 6 1 0 0.370823 1.245987 2.299620 7 1 0 0.964496 2.445404 0.237841 8 1 0 0.963542 -2.445269 0.238862 9 6 0 -2.587534 -0.000039 0.207483 10 6 0 -0.755852 0.691729 -0.889886 11 6 0 -0.755798 -0.691669 -0.889889 12 1 0 -3.494601 0.000030 -0.422762 13 1 0 -0.450723 1.346283 -1.694800 14 1 0 -0.450519 -1.346192 -1.694772 15 1 0 -2.855942 -0.000084 1.267600 16 8 0 -1.797226 -1.144057 -0.083120 17 8 0 -1.797146 1.144028 -0.082935 18 6 0 2.082791 -0.779183 -0.707033 19 1 0 3.087771 -1.140016 -0.448168 20 1 0 1.883263 -1.172626 -1.712861 21 6 0 2.082656 0.778484 -0.707798 22 1 0 1.882248 1.170923 -1.713852 23 1 0 3.087786 1.139755 -0.450135 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534213 0.9990436 0.9274220 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 649.1444428596 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= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\ex2\hopefully correct\endo b3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000108 0.000023 -0.000038 Ang= -0.01 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) = -500.490586536 A.U. after 7 cycles NFock= 7 Conv=0.83D-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 0.000000149 -0.000000748 -0.000000976 2 6 0.000001340 0.000000714 -0.000002054 3 6 -0.000003382 -0.000002760 0.000003391 4 6 -0.000001201 0.000002101 0.000000312 5 1 -0.000001397 -0.000000294 -0.000000088 6 1 -0.000001177 -0.000000081 -0.000000054 7 1 0.000001116 0.000000081 -0.000000355 8 1 -0.000001370 0.000000251 0.000001186 9 6 -0.000003304 -0.000013902 0.000001623 10 6 0.000002333 0.000002133 -0.000004662 11 6 0.000006388 -0.000004354 0.000002979 12 1 0.000001171 -0.000002072 0.000002375 13 1 -0.000001690 -0.000000487 0.000001841 14 1 0.000002810 -0.000000522 -0.000000350 15 1 -0.000000779 0.000001330 0.000001959 16 8 -0.000008661 0.000009194 0.000001560 17 8 0.000005286 0.000008951 0.000000518 18 6 0.000000086 -0.000002577 -0.000001928 19 1 -0.000000184 -0.000000406 -0.000002188 20 1 0.000001861 -0.000001096 -0.000001352 21 6 0.000000478 0.000002881 -0.000002351 22 1 0.000000097 0.000000382 -0.000001273 23 1 0.000000031 0.000001280 -0.000000114 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013902 RMS 0.000003189 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009098 RMS 0.000001343 Search for a saddle point. Step number 14 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03891 0.00063 0.00244 0.00320 0.00486 Eigenvalues --- 0.01345 0.01446 0.01497 0.01609 0.02299 Eigenvalues --- 0.02408 0.02529 0.02789 0.03190 0.03552 Eigenvalues --- 0.03632 0.04080 0.04360 0.04641 0.05133 Eigenvalues --- 0.05190 0.05468 0.06565 0.07201 0.07468 Eigenvalues --- 0.07504 0.07952 0.08524 0.09107 0.09531 Eigenvalues --- 0.09559 0.10271 0.10658 0.10989 0.11806 Eigenvalues --- 0.11868 0.12654 0.14570 0.18601 0.18920 Eigenvalues --- 0.23122 0.25497 0.25819 0.25893 0.28663 Eigenvalues --- 0.29231 0.29885 0.30413 0.31511 0.31892 Eigenvalues --- 0.31916 0.32779 0.33997 0.35270 0.35272 Eigenvalues --- 0.35974 0.36065 0.37716 0.38792 0.39198 Eigenvalues --- 0.41554 0.41578 0.43838 Eigenvectors required to have negative eigenvalues: R7 R10 D66 D64 D70 1 -0.56354 -0.56066 -0.17435 0.17422 -0.15080 D73 R16 D7 D13 D26 1 0.15057 0.12259 0.11789 -0.11787 0.11245 RFO step: Lambda0=2.762649831D-10 Lambda=-1.15543139D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00031416 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66724 0.00000 0.00000 -0.00001 -0.00001 2.66723 R2 2.61305 0.00000 0.00000 0.00001 0.00001 2.61306 R3 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R4 2.61305 0.00000 0.00000 0.00000 0.00000 2.61305 R5 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R6 2.05778 0.00000 0.00000 0.00000 0.00000 2.05777 R7 4.34851 0.00000 0.00000 -0.00008 -0.00008 4.34843 R8 2.86223 0.00000 0.00000 0.00000 0.00000 2.86223 R9 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R10 4.34826 0.00000 0.00000 0.00001 0.00001 4.34827 R11 2.86223 0.00000 0.00000 0.00000 0.00000 2.86223 R12 2.08725 0.00000 0.00000 0.00000 0.00000 2.08726 R13 2.06654 0.00000 0.00000 0.00000 0.00000 2.06654 R14 2.68435 0.00001 0.00000 0.00007 0.00007 2.68442 R15 2.68444 -0.00001 0.00000 -0.00008 -0.00008 2.68436 R16 2.61424 0.00000 0.00000 0.00000 0.00000 2.61424 R17 2.04356 0.00000 0.00000 0.00000 0.00000 2.04355 R18 2.63211 0.00000 0.00000 0.00003 0.00003 2.63214 R19 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R20 2.63215 0.00000 0.00000 -0.00002 -0.00002 2.63213 R21 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R22 2.07552 0.00000 0.00000 0.00001 0.00001 2.07553 R23 2.94356 0.00000 0.00000 -0.00001 -0.00001 2.94356 R24 2.07553 0.00000 0.00000 -0.00001 -0.00001 2.07553 R25 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 A1 2.06892 0.00000 0.00000 0.00001 0.00001 2.06893 A2 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A3 2.09670 0.00000 0.00000 -0.00002 -0.00002 2.09668 A4 2.06895 0.00000 0.00000 -0.00001 -0.00001 2.06894 A5 2.09024 0.00000 0.00000 0.00001 0.00001 2.09024 A6 2.09666 0.00000 0.00000 0.00002 0.00002 2.09668 A7 2.07695 0.00000 0.00000 0.00002 0.00002 2.07696 A8 1.69845 0.00000 0.00000 0.00004 0.00004 1.69849 A9 2.10615 0.00000 0.00000 -0.00008 -0.00008 2.10607 A10 1.73632 0.00000 0.00000 -0.00007 -0.00007 1.73625 A11 2.02366 0.00000 0.00000 0.00003 0.00003 2.02369 A12 1.64381 0.00000 0.00000 0.00010 0.00010 1.64391 A13 2.07697 0.00000 0.00000 -0.00002 -0.00002 2.07695 A14 1.69857 0.00000 0.00000 -0.00006 -0.00006 1.69851 A15 2.10600 0.00000 0.00000 0.00007 0.00007 2.10607 A16 1.73617 0.00000 0.00000 0.00009 0.00009 1.73626 A17 2.02370 0.00000 0.00000 -0.00002 -0.00002 2.02368 A18 1.64402 0.00000 0.00000 -0.00008 -0.00008 1.64395 A19 1.93006 0.00000 0.00000 -0.00001 -0.00001 1.93005 A20 1.91794 0.00000 0.00000 0.00001 0.00001 1.91795 A21 1.91795 0.00000 0.00000 -0.00001 -0.00001 1.91794 A22 1.91223 0.00000 0.00000 -0.00004 -0.00004 1.91219 A23 1.91217 0.00000 0.00000 0.00005 0.00005 1.91223 A24 1.87259 0.00000 0.00000 0.00000 0.00000 1.87259 A25 1.86834 0.00000 0.00000 0.00002 0.00002 1.86836 A26 1.54594 0.00000 0.00000 0.00007 0.00007 1.54600 A27 1.78495 0.00000 0.00000 -0.00011 -0.00011 1.78485 A28 2.22090 0.00000 0.00000 0.00002 0.00002 2.22092 A29 1.90155 0.00000 0.00000 -0.00001 -0.00001 1.90155 A30 2.03266 0.00000 0.00000 -0.00001 -0.00001 2.03265 A31 1.86841 0.00000 0.00000 -0.00001 -0.00001 1.86840 A32 1.54609 0.00000 0.00000 -0.00003 -0.00003 1.54606 A33 1.78475 0.00000 0.00000 0.00008 0.00008 1.78483 A34 2.22090 0.00000 0.00000 -0.00003 -0.00003 2.22087 A35 1.90155 0.00000 0.00000 0.00000 0.00000 1.90155 A36 2.03264 0.00000 0.00000 0.00001 0.00001 2.03264 A37 1.84720 0.00000 0.00000 -0.00003 -0.00003 1.84718 A38 1.84718 0.00000 0.00000 0.00002 0.00002 1.84720 A39 1.88593 0.00000 0.00000 0.00004 0.00004 1.88597 A40 1.92276 0.00000 0.00000 -0.00003 -0.00003 1.92274 A41 1.96918 0.00000 0.00000 -0.00001 -0.00001 1.96917 A42 1.83826 0.00000 0.00000 -0.00001 -0.00001 1.83825 A43 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A44 1.93666 0.00000 0.00000 0.00001 0.00001 1.93667 A45 1.96917 0.00000 0.00000 0.00001 0.00001 1.96918 A46 1.92271 0.00000 0.00000 0.00003 0.00003 1.92274 A47 1.88601 0.00000 0.00000 -0.00004 -0.00004 1.88597 A48 1.93668 0.00000 0.00000 -0.00001 -0.00001 1.93667 A49 1.90563 0.00000 0.00000 -0.00001 -0.00001 1.90562 A50 1.83822 0.00000 0.00000 0.00002 0.00002 1.83824 D1 0.00018 0.00000 0.00000 -0.00021 -0.00021 -0.00003 D2 2.89311 0.00000 0.00000 -0.00014 -0.00014 2.89297 D3 -2.89284 0.00000 0.00000 -0.00015 -0.00015 -2.89299 D4 0.00010 0.00000 0.00000 -0.00008 -0.00008 0.00001 D5 -2.98727 0.00000 0.00000 0.00002 0.00002 -2.98724 D6 -1.15243 0.00000 0.00000 0.00009 0.00009 -1.15234 D7 0.58101 0.00000 0.00000 -0.00002 -0.00002 0.58099 D8 -0.09520 0.00000 0.00000 -0.00003 -0.00003 -0.09523 D9 1.73964 0.00000 0.00000 0.00003 0.00003 1.73967 D10 -2.81010 0.00000 0.00000 -0.00008 -0.00008 -2.81018 D11 2.98719 0.00000 0.00000 0.00004 0.00004 2.98723 D12 1.15225 0.00000 0.00000 0.00009 0.00009 1.15234 D13 -0.58090 0.00000 0.00000 -0.00004 -0.00004 -0.58093 D14 0.09520 0.00000 0.00000 -0.00003 -0.00003 0.09517 D15 -1.73974 0.00000 0.00000 0.00002 0.00002 -1.73972 D16 2.81030 0.00000 0.00000 -0.00010 -0.00010 2.81020 D17 -0.99684 0.00000 0.00000 0.00036 0.00036 -0.99648 D18 3.03958 0.00000 0.00000 0.00031 0.00031 3.03988 D19 1.00116 0.00000 0.00000 0.00031 0.00031 1.00147 D20 -3.11098 0.00000 0.00000 0.00035 0.00035 -3.11063 D21 0.92543 0.00000 0.00000 0.00030 0.00030 0.92573 D22 -1.11299 0.00000 0.00000 0.00030 0.00030 -1.11268 D23 1.12678 0.00000 0.00000 0.00031 0.00031 1.12709 D24 -1.11999 0.00000 0.00000 0.00026 0.00026 -1.11973 D25 3.12478 0.00000 0.00000 0.00026 0.00026 3.12504 D26 0.54992 0.00000 0.00000 0.00054 0.00054 0.55046 D27 2.72486 0.00000 0.00000 0.00055 0.00055 2.72541 D28 -1.55868 0.00000 0.00000 0.00057 0.00057 -1.55811 D29 -3.00578 0.00000 0.00000 0.00047 0.00047 -3.00531 D30 -0.83084 0.00000 0.00000 0.00048 0.00048 -0.83036 D31 1.16880 0.00000 0.00000 0.00050 0.00050 1.16930 D32 -1.21386 0.00000 0.00000 0.00044 0.00044 -1.21342 D33 0.96107 0.00000 0.00000 0.00046 0.00046 0.96153 D34 2.96072 0.00000 0.00000 0.00048 0.00048 2.96120 D35 0.99617 0.00000 0.00000 0.00036 0.00036 0.99654 D36 -3.04017 0.00000 0.00000 0.00032 0.00032 -3.03985 D37 -1.00176 0.00000 0.00000 0.00033 0.00033 -1.00142 D38 3.11034 0.00000 0.00000 0.00035 0.00035 3.11068 D39 -0.92601 0.00000 0.00000 0.00031 0.00031 -0.92570 D40 1.11241 0.00000 0.00000 0.00032 0.00032 1.11272 D41 -1.12735 0.00000 0.00000 0.00032 0.00032 -1.12703 D42 1.11949 0.00000 0.00000 0.00028 0.00028 1.11977 D43 -3.12528 0.00000 0.00000 0.00029 0.00029 -3.12499 D44 1.55752 0.00000 0.00000 0.00055 0.00055 1.55807 D45 -2.72599 0.00000 0.00000 0.00054 0.00054 -2.72545 D46 -0.55102 0.00000 0.00000 0.00053 0.00053 -0.55049 D47 -1.16978 0.00000 0.00000 0.00051 0.00051 -1.16927 D48 0.82990 0.00000 0.00000 0.00050 0.00050 0.83040 D49 3.00487 0.00000 0.00000 0.00048 0.00048 3.00535 D50 -2.96164 0.00000 0.00000 0.00045 0.00045 -2.96119 D51 -0.96196 0.00000 0.00000 0.00044 0.00044 -0.96152 D52 1.21301 0.00000 0.00000 0.00042 0.00042 1.21343 D53 1.78313 0.00000 0.00000 -0.00010 -0.00010 1.78303 D54 -2.37612 0.00000 0.00000 -0.00013 -0.00013 -2.37625 D55 -0.30155 0.00000 0.00000 -0.00009 -0.00009 -0.30164 D56 -1.78302 0.00000 0.00000 -0.00004 -0.00004 -1.78305 D57 2.37627 0.00000 0.00000 -0.00006 -0.00006 2.37621 D58 0.30166 0.00000 0.00000 -0.00003 -0.00003 0.30162 D59 0.00039 0.00000 0.00000 -0.00042 -0.00042 -0.00003 D60 -1.77255 0.00000 0.00000 -0.00036 -0.00036 -1.77291 D61 1.91825 0.00000 0.00000 -0.00033 -0.00033 1.91791 D62 1.77306 0.00000 0.00000 -0.00031 -0.00031 1.77275 D63 0.00012 0.00000 0.00000 -0.00025 -0.00025 -0.00013 D64 -2.59227 0.00000 0.00000 -0.00022 -0.00022 -2.59249 D65 -1.91767 0.00000 0.00000 -0.00030 -0.00030 -1.91798 D66 2.59258 0.00000 0.00000 -0.00024 -0.00024 2.59233 D67 0.00019 0.00000 0.00000 -0.00022 -0.00022 -0.00003 D68 -2.16091 0.00000 0.00000 0.00018 0.00018 -2.16073 D69 -0.18741 0.00000 0.00000 0.00015 0.00015 -0.18726 D70 2.47155 0.00000 0.00000 0.00016 0.00016 2.47171 D71 2.16060 0.00000 0.00000 0.00021 0.00021 2.16081 D72 0.18712 0.00000 0.00000 0.00018 0.00018 0.18731 D73 -2.47179 0.00000 0.00000 0.00022 0.00022 -2.47157 D74 0.00074 0.00000 0.00000 -0.00072 -0.00072 0.00001 D75 -2.16655 0.00000 0.00000 -0.00076 -0.00076 -2.16731 D76 2.09811 0.00000 0.00000 -0.00078 -0.00078 2.09733 D77 -2.09653 0.00000 0.00000 -0.00077 -0.00077 -2.09730 D78 2.01937 0.00000 0.00000 -0.00081 -0.00081 2.01857 D79 0.00084 0.00000 0.00000 -0.00082 -0.00082 0.00002 D80 2.16809 0.00000 0.00000 -0.00076 -0.00076 2.16733 D81 0.00081 0.00000 0.00000 -0.00079 -0.00079 0.00001 D82 -2.01772 0.00000 0.00000 -0.00081 -0.00081 -2.01853 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.001394 0.001800 YES RMS Displacement 0.000314 0.001200 YES Predicted change in Energy=-5.638953D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4114 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3828 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0871 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3828 -DE/DX = 0.0 ! ! R5 R(2,6) 1.0871 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0889 -DE/DX = 0.0 ! ! R7 R(3,10) 2.3011 -DE/DX = 0.0 ! ! R8 R(3,21) 1.5146 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0889 -DE/DX = 0.0 ! ! R10 R(4,11) 2.301 -DE/DX = 0.0 ! ! R11 R(4,18) 1.5146 -DE/DX = 0.0 ! ! R12 R(9,12) 1.1045 -DE/DX = 0.0 ! ! R13 R(9,15) 1.0936 -DE/DX = 0.0 ! ! R14 R(9,16) 1.4205 -DE/DX = 0.0 ! ! R15 R(9,17) 1.4205 -DE/DX = 0.0 ! ! R16 R(10,11) 1.3834 -DE/DX = 0.0 ! ! R17 R(10,13) 1.0814 -DE/DX = 0.0 ! ! R18 R(10,17) 1.3929 -DE/DX = 0.0 ! ! R19 R(11,14) 1.0814 -DE/DX = 0.0 ! ! R20 R(11,16) 1.3929 -DE/DX = 0.0 ! ! R21 R(18,19) 1.0987 -DE/DX = 0.0 ! ! R22 R(18,20) 1.0983 -DE/DX = 0.0 ! ! R23 R(18,21) 1.5577 -DE/DX = 0.0 ! ! R24 R(21,22) 1.0983 -DE/DX = 0.0 ! ! R25 R(21,23) 1.0987 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.5403 -DE/DX = 0.0 ! ! A2 A(2,1,5) 119.7621 -DE/DX = 0.0 ! ! A3 A(4,1,5) 120.1321 -DE/DX = 0.0 ! ! A4 A(1,2,3) 118.5421 -DE/DX = 0.0 ! ! A5 A(1,2,6) 119.7617 -DE/DX = 0.0 ! ! A6 A(3,2,6) 120.1298 -DE/DX = 0.0 ! ! A7 A(2,3,7) 119.0002 -DE/DX = 0.0 ! ! A8 A(2,3,10) 97.3138 -DE/DX = 0.0 ! ! A9 A(2,3,21) 120.6735 -DE/DX = 0.0 ! ! A10 A(7,3,10) 99.484 -DE/DX = 0.0 ! ! A11 A(7,3,21) 115.9469 -DE/DX = 0.0 ! ! A12 A(10,3,21) 94.1834 -DE/DX = 0.0 ! ! A13 A(1,4,8) 119.0017 -DE/DX = 0.0 ! ! A14 A(1,4,11) 97.3207 -DE/DX = 0.0 ! ! A15 A(1,4,18) 120.6648 -DE/DX = 0.0 ! ! A16 A(8,4,11) 99.4752 -DE/DX = 0.0 ! ! A17 A(8,4,18) 115.9497 -DE/DX = 0.0 ! ! A18 A(11,4,18) 94.1957 -DE/DX = 0.0 ! ! A19 A(12,9,15) 110.5842 -DE/DX = 0.0 ! ! A20 A(12,9,16) 109.89 -DE/DX = 0.0 ! ! A21 A(12,9,17) 109.8905 -DE/DX = 0.0 ! ! A22 A(15,9,16) 109.563 -DE/DX = 0.0 ! ! A23 A(15,9,17) 109.5594 -DE/DX = 0.0 ! ! A24 A(16,9,17) 107.2917 -DE/DX = 0.0 ! ! A25 A(3,10,11) 107.0483 -DE/DX = 0.0 ! ! A26 A(3,10,13) 88.5756 -DE/DX = 0.0 ! ! A27 A(3,10,17) 102.2702 -DE/DX = 0.0 ! ! A28 A(11,10,13) 127.2482 -DE/DX = 0.0 ! ! A29 A(11,10,17) 108.951 -DE/DX = 0.0 ! ! A30 A(13,10,17) 116.4627 -DE/DX = 0.0 ! ! A31 A(4,11,10) 107.0521 -DE/DX = 0.0 ! ! A32 A(4,11,14) 88.5846 -DE/DX = 0.0 ! ! A33 A(4,11,16) 102.2588 -DE/DX = 0.0 ! ! A34 A(10,11,14) 127.248 -DE/DX = 0.0 ! ! A35 A(10,11,16) 108.9508 -DE/DX = 0.0 ! ! A36 A(14,11,16) 116.4614 -DE/DX = 0.0 ! ! A37 A(9,16,11) 105.837 -DE/DX = 0.0 ! ! A38 A(9,17,10) 105.8356 -DE/DX = 0.0 ! ! A39 A(4,18,19) 108.0556 -DE/DX = 0.0 ! ! A40 A(4,18,20) 110.1663 -DE/DX = 0.0 ! ! A41 A(4,18,21) 112.8257 -DE/DX = 0.0 ! ! A42 A(19,18,20) 105.3246 -DE/DX = 0.0 ! ! A43 A(19,18,21) 109.1842 -DE/DX = 0.0 ! ! A44 A(20,18,21) 110.9626 -DE/DX = 0.0 ! ! A45 A(3,21,18) 112.825 -DE/DX = 0.0 ! ! A46 A(3,21,22) 110.1631 -DE/DX = 0.0 ! ! A47 A(3,21,23) 108.0605 -DE/DX = 0.0 ! ! A48 A(18,21,22) 110.9635 -DE/DX = 0.0 ! ! A49 A(18,21,23) 109.1848 -DE/DX = 0.0 ! ! A50 A(22,21,23) 105.3223 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) 0.0102 -DE/DX = 0.0 ! ! D2 D(4,1,2,6) 165.763 -DE/DX = 0.0 ! ! D3 D(5,1,2,3) -165.7474 -DE/DX = 0.0 ! ! D4 D(5,1,2,6) 0.0055 -DE/DX = 0.0 ! ! D5 D(2,1,4,8) -171.1578 -DE/DX = 0.0 ! ! D6 D(2,1,4,11) -66.0292 -DE/DX = 0.0 ! ! D7 D(2,1,4,18) 33.2897 -DE/DX = 0.0 ! ! D8 D(5,1,4,8) -5.4544 -DE/DX = 0.0 ! ! D9 D(5,1,4,11) 99.6741 -DE/DX = 0.0 ! ! D10 D(5,1,4,18) -161.007 -DE/DX = 0.0 ! ! D11 D(1,2,3,7) 171.1535 -DE/DX = 0.0 ! ! D12 D(1,2,3,10) 66.0191 -DE/DX = 0.0 ! ! D13 D(1,2,3,21) -33.2828 -DE/DX = 0.0 ! ! D14 D(6,2,3,7) 5.4545 -DE/DX = 0.0 ! ! D15 D(6,2,3,10) -99.6798 -DE/DX = 0.0 ! ! D16 D(6,2,3,21) 161.0182 -DE/DX = 0.0 ! ! D17 D(2,3,10,11) -57.1146 -DE/DX = 0.0 ! ! D18 D(2,3,10,13) 174.1548 -DE/DX = 0.0 ! ! D19 D(2,3,10,17) 57.362 -DE/DX = 0.0 ! ! D20 D(7,3,10,11) -178.2461 -DE/DX = 0.0 ! ! D21 D(7,3,10,13) 53.0233 -DE/DX = 0.0 ! ! D22 D(7,3,10,17) -63.7695 -DE/DX = 0.0 ! ! D23 D(21,3,10,11) 64.5598 -DE/DX = 0.0 ! ! D24 D(21,3,10,13) -64.1707 -DE/DX = 0.0 ! ! D25 D(21,3,10,17) 179.0364 -DE/DX = 0.0 ! ! D26 D(2,3,21,18) 31.5081 -DE/DX = 0.0 ! ! D27 D(2,3,21,22) 156.1227 -DE/DX = 0.0 ! ! D28 D(2,3,21,23) -89.3059 -DE/DX = 0.0 ! ! D29 D(7,3,21,18) -172.2185 -DE/DX = 0.0 ! ! D30 D(7,3,21,22) -47.6038 -DE/DX = 0.0 ! ! D31 D(7,3,21,23) 66.9675 -DE/DX = 0.0 ! ! D32 D(10,3,21,18) -69.5492 -DE/DX = 0.0 ! ! D33 D(10,3,21,22) 55.0654 -DE/DX = 0.0 ! ! D34 D(10,3,21,23) 169.6368 -DE/DX = 0.0 ! ! D35 D(1,4,11,10) 57.0765 -DE/DX = 0.0 ! ! D36 D(1,4,11,14) -174.189 -DE/DX = 0.0 ! ! D37 D(1,4,11,16) -57.3964 -DE/DX = 0.0 ! ! D38 D(8,4,11,10) 178.2092 -DE/DX = 0.0 ! ! D39 D(8,4,11,14) -53.0563 -DE/DX = 0.0 ! ! D40 D(8,4,11,16) 63.7363 -DE/DX = 0.0 ! ! D41 D(18,4,11,10) -64.5926 -DE/DX = 0.0 ! ! D42 D(18,4,11,14) 64.1419 -DE/DX = 0.0 ! ! D43 D(18,4,11,16) -179.0655 -DE/DX = 0.0 ! ! D44 D(1,4,18,19) 89.2392 -DE/DX = 0.0 ! ! D45 D(1,4,18,20) -156.1877 -DE/DX = 0.0 ! ! D46 D(1,4,18,21) -31.5712 -DE/DX = 0.0 ! ! D47 D(8,4,18,19) -67.0232 -DE/DX = 0.0 ! ! D48 D(8,4,18,20) 47.5499 -DE/DX = 0.0 ! ! D49 D(8,4,18,21) 172.1664 -DE/DX = 0.0 ! ! D50 D(11,4,18,19) -169.6894 -DE/DX = 0.0 ! ! D51 D(11,4,18,20) -55.1163 -DE/DX = 0.0 ! ! D52 D(11,4,18,21) 69.5002 -DE/DX = 0.0 ! ! D53 D(12,9,16,11) 102.166 -DE/DX = 0.0 ! ! D54 D(15,9,16,11) -136.1416 -DE/DX = 0.0 ! ! D55 D(17,9,16,11) -17.2773 -DE/DX = 0.0 ! ! D56 D(12,9,17,10) -102.1594 -DE/DX = 0.0 ! ! D57 D(15,9,17,10) 136.1502 -DE/DX = 0.0 ! ! D58 D(16,9,17,10) 17.2836 -DE/DX = 0.0 ! ! D59 D(3,10,11,4) 0.0221 -DE/DX = 0.0 ! ! D60 D(3,10,11,14) -101.5596 -DE/DX = 0.0 ! ! D61 D(3,10,11,16) 109.9074 -DE/DX = 0.0 ! ! D62 D(13,10,11,4) 101.5886 -DE/DX = 0.0 ! ! D63 D(13,10,11,14) 0.0069 -DE/DX = 0.0 ! ! D64 D(13,10,11,16) -148.5261 -DE/DX = 0.0 ! ! D65 D(17,10,11,4) -109.8746 -DE/DX = 0.0 ! ! D66 D(17,10,11,14) 148.5437 -DE/DX = 0.0 ! ! D67 D(17,10,11,16) 0.0107 -DE/DX = 0.0 ! ! D68 D(3,10,17,9) -123.811 -DE/DX = 0.0 ! ! D69 D(11,10,17,9) -10.7378 -DE/DX = 0.0 ! ! D70 D(13,10,17,9) 141.6094 -DE/DX = 0.0 ! ! D71 D(4,11,16,9) 123.7934 -DE/DX = 0.0 ! ! D72 D(10,11,16,9) 10.7214 -DE/DX = 0.0 ! ! D73 D(14,11,16,9) -141.6229 -DE/DX = 0.0 ! ! D74 D(4,18,21,3) 0.0421 -DE/DX = 0.0 ! ! D75 D(4,18,21,22) -124.1339 -DE/DX = 0.0 ! ! D76 D(4,18,21,23) 120.2127 -DE/DX = 0.0 ! ! D77 D(19,18,21,3) -120.1224 -DE/DX = 0.0 ! ! D78 D(19,18,21,22) 115.7015 -DE/DX = 0.0 ! ! D79 D(19,18,21,23) 0.0482 -DE/DX = 0.0 ! ! D80 D(20,18,21,3) 124.2223 -DE/DX = 0.0 ! ! D81 D(20,18,21,22) 0.0462 -DE/DX = 0.0 ! ! D82 D(20,18,21,23) -115.6071 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.785128 0.705753 1.529122 2 6 0 -0.785443 -0.705688 1.529217 3 6 0 -1.108063 -1.366386 0.358132 4 6 0 -1.107665 1.366399 0.357985 5 1 0 -0.318201 1.245330 2.349228 6 1 0 -0.318834 -1.245356 2.349444 7 1 0 -0.970841 -2.445361 0.305708 8 1 0 -0.970055 2.445312 0.305357 9 6 0 2.578791 0.000188 0.173697 10 6 0 0.716677 -0.691941 -0.870959 11 6 0 0.716567 0.691456 -0.871341 12 1 0 3.467572 -0.000025 -0.482084 13 1 0 0.388811 -1.346728 -1.666692 14 1 0 0.388500 1.345747 -1.667399 15 1 0 2.877233 0.000534 1.225754 16 8 0 1.780494 1.144101 -0.094633 17 8 0 1.780511 -1.143985 -0.093817 18 6 0 -2.115679 0.778929 -0.607874 19 1 0 -3.112907 1.139801 -0.320639 20 1 0 -1.944846 1.172101 -1.619077 21 6 0 -2.115504 -0.778739 -0.608215 22 1 0 -1.943765 -1.171449 -1.619452 23 1 0 -3.112886 -1.139971 -0.321978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411441 0.000000 3 C 2.401929 1.382767 0.000000 4 C 1.382767 2.401907 2.732786 0.000000 5 H 1.087078 2.167303 3.377781 2.145451 0.000000 6 H 2.167298 1.087077 2.145426 3.377784 2.490686 7 H 3.385373 2.134902 1.088928 3.814573 4.268853 8 H 2.134916 3.385368 3.814561 1.088926 2.458105 9 C 3.694719 3.695101 3.936297 3.935791 3.830910 10 C 3.157428 2.831501 2.301133 3.012522 3.897896 11 C 2.831521 3.157646 3.012572 2.301002 3.427766 12 H 4.756946 4.757251 4.848643 4.848260 4.888693 13 H 3.975429 3.464627 2.518121 3.701326 4.831795 14 H 3.464785 3.975535 3.701100 2.518157 4.079559 15 H 3.741958 3.742464 4.301607 4.300932 3.608671 16 O 3.067759 3.555650 3.853739 2.931850 3.222922 17 O 3.554991 3.067648 2.932163 3.853273 4.010222 18 C 2.518426 2.922460 2.559460 1.514628 3.491835 19 H 3.004758 3.499269 3.280413 2.129055 3.866485 20 H 3.387268 3.844745 3.324678 2.155783 4.289380 21 C 2.922639 2.518534 1.514627 2.559472 4.009191 22 H 3.844456 3.387147 2.155746 3.324154 4.922774 23 H 3.500246 3.005414 2.129115 3.281030 4.542606 6 7 8 9 10 6 H 0.000000 7 H 2.458044 0.000000 8 H 4.268889 4.890673 0.000000 9 C 3.831643 4.312543 4.311644 0.000000 10 C 3.427761 2.703098 3.751152 2.244509 0.000000 11 C 3.898301 3.751321 2.702836 2.244512 1.383397 12 H 4.889302 5.128332 5.127599 1.104528 2.863110 13 H 4.079263 2.635529 4.484982 3.161839 1.081403 14 H 4.832097 4.484803 2.635618 3.161888 2.212282 15 H 3.609677 4.651511 4.650343 1.093568 3.089293 16 O 4.011258 4.540303 3.068984 1.420498 2.259522 17 O 3.222895 3.069713 4.539604 1.420545 1.392852 18 C 4.009003 3.541374 2.218847 4.822379 3.202329 19 H 4.541493 4.223049 2.586125 5.825677 4.280636 20 H 4.923126 4.211830 2.504941 5.005068 3.334372 21 C 3.491919 2.218815 3.541351 4.822294 2.845666 22 H 4.289289 2.505130 4.211171 5.004162 2.805017 23 H 3.867083 2.585806 4.223687 5.825878 3.894568 11 12 13 14 15 11 C 0.000000 12 H 2.863162 0.000000 13 H 2.212284 3.563099 0.000000 14 H 1.081403 3.563251 2.692475 0.000000 15 H 3.089281 1.806990 4.046431 4.046445 0.000000 16 O 1.392876 2.074940 3.257664 2.109953 2.062523 17 O 2.259505 2.074987 2.109946 3.257701 2.062520 18 C 2.845818 5.638731 3.451374 2.777551 5.375617 19 H 3.894760 6.680417 4.500746 3.757130 6.290551 20 H 2.805930 5.653397 3.434053 2.340297 5.719971 21 C 3.201770 5.638532 2.777513 3.450412 5.375698 22 H 3.332784 5.652293 2.339630 3.431914 5.719333 23 H 4.280261 6.680385 3.756712 4.499851 6.291085 16 17 18 19 20 16 O 0.000000 17 O 2.288086 0.000000 18 C 3.946762 4.375174 0.000000 19 H 4.898619 5.404874 1.098725 0.000000 20 H 4.025279 4.644239 1.098317 1.746812 0.000000 21 C 4.374914 3.946763 1.557667 2.181354 2.203802 22 H 4.642947 4.024743 2.203819 2.897530 2.343550 23 H 5.404983 4.898715 2.181361 2.279773 2.896975 21 22 23 21 C 0.000000 22 H 1.098325 0.000000 23 H 1.098723 1.746790 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.813541 -0.705366 1.466910 2 6 0 0.813905 0.706075 1.466607 3 6 0 1.103118 1.366438 0.286640 4 6 0 1.102627 -1.366347 0.287259 5 1 0 0.370103 -1.244698 2.300109 6 1 0 0.370823 1.245987 2.299620 7 1 0 0.964496 2.445404 0.237841 8 1 0 0.963542 -2.445269 0.238862 9 6 0 -2.587534 -0.000039 0.207483 10 6 0 -0.755852 0.691729 -0.889886 11 6 0 -0.755798 -0.691669 -0.889889 12 1 0 -3.494601 0.000030 -0.422762 13 1 0 -0.450723 1.346283 -1.694800 14 1 0 -0.450519 -1.346192 -1.694772 15 1 0 -2.855942 -0.000084 1.267600 16 8 0 -1.797226 -1.144057 -0.083120 17 8 0 -1.797146 1.144028 -0.082935 18 6 0 2.082791 -0.779183 -0.707033 19 1 0 3.087771 -1.140016 -0.448168 20 1 0 1.883263 -1.172626 -1.712861 21 6 0 2.082656 0.778484 -0.707798 22 1 0 1.882248 1.170923 -1.713852 23 1 0 3.087786 1.139755 -0.450135 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534213 0.9990436 0.9274220 ********************************************************************** 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 -- -19.16815 -19.16814 -10.28602 -10.23738 -10.23677 Alpha occ. eigenvalues -- -10.18579 -10.18562 -10.18500 -10.18498 -10.16918 Alpha occ. eigenvalues -- -10.16869 -1.10211 -1.00640 -0.83058 -0.76110 Alpha occ. eigenvalues -- -0.73599 -0.72996 -0.64146 -0.60785 -0.60673 Alpha occ. eigenvalues -- -0.58529 -0.52881 -0.50067 -0.49469 -0.47084 Alpha occ. eigenvalues -- -0.45309 -0.45144 -0.43988 -0.40847 -0.39752 Alpha occ. eigenvalues -- -0.38848 -0.37953 -0.36268 -0.35121 -0.34582 Alpha occ. eigenvalues -- -0.32849 -0.32252 -0.31725 -0.27465 -0.19648 Alpha occ. eigenvalues -- -0.19052 Alpha virt. eigenvalues -- -0.00462 0.01543 0.08100 0.10931 0.11268 Alpha virt. eigenvalues -- 0.11965 0.13058 0.13383 0.14567 0.15451 Alpha virt. eigenvalues -- 0.16965 0.17165 0.17519 0.18002 0.19723 Alpha virt. eigenvalues -- 0.20300 0.21251 0.24290 0.24318 0.24789 Alpha virt. eigenvalues -- 0.30577 0.31743 0.32867 0.37585 0.43552 Alpha virt. eigenvalues -- 0.47078 0.48268 0.48732 0.50574 0.53041 Alpha virt. eigenvalues -- 0.53410 0.54682 0.57017 0.57365 0.58249 Alpha virt. eigenvalues -- 0.58292 0.60597 0.62645 0.64668 0.65172 Alpha virt. eigenvalues -- 0.68028 0.69177 0.72548 0.73815 0.74709 Alpha virt. eigenvalues -- 0.76305 0.80486 0.81302 0.82474 0.83567 Alpha virt. eigenvalues -- 0.84782 0.84912 0.85912 0.86661 0.88231 Alpha virt. eigenvalues -- 0.88805 0.89108 0.89725 0.90402 0.91950 Alpha virt. eigenvalues -- 0.95056 0.96227 0.97337 0.98560 1.01134 Alpha virt. eigenvalues -- 1.05343 1.07613 1.12041 1.12968 1.14032 Alpha virt. eigenvalues -- 1.14811 1.19961 1.20299 1.25152 1.28996 Alpha virt. eigenvalues -- 1.31431 1.32933 1.39991 1.41503 1.44139 Alpha virt. eigenvalues -- 1.46297 1.48672 1.53313 1.56388 1.58415 Alpha virt. eigenvalues -- 1.62899 1.64403 1.67983 1.73244 1.74685 Alpha virt. eigenvalues -- 1.75980 1.79217 1.85799 1.87088 1.89382 Alpha virt. eigenvalues -- 1.89863 1.94416 1.96129 1.96314 1.98887 Alpha virt. eigenvalues -- 2.01317 2.01546 2.02323 2.05927 2.07782 Alpha virt. eigenvalues -- 2.09879 2.11356 2.18121 2.18370 2.23785 Alpha virt. eigenvalues -- 2.26189 2.27825 2.27962 2.31628 2.31862 Alpha virt. eigenvalues -- 2.37240 2.41459 2.44861 2.45989 2.46406 Alpha virt. eigenvalues -- 2.48232 2.51088 2.55040 2.59077 2.63366 Alpha virt. eigenvalues -- 2.64875 2.67413 2.69191 2.70152 2.75477 Alpha virt. eigenvalues -- 2.76757 2.80345 2.88869 2.89676 2.94339 Alpha virt. eigenvalues -- 3.13276 3.13758 4.01186 4.12432 4.12773 Alpha virt. eigenvalues -- 4.22311 4.28837 4.36076 4.37990 4.44862 Alpha virt. eigenvalues -- 4.50900 4.60325 4.87095 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16815 -19.16814 -10.28602 -10.23738 -10.23677 1 1 C 1S -0.00002 0.00002 -0.00001 -0.00016 0.00014 2 2S -0.00006 0.00005 -0.00003 -0.00021 0.00032 3 2PX 0.00003 -0.00006 0.00004 0.00009 -0.00005 4 2PY 0.00001 -0.00001 -0.00001 -0.00005 -0.00003 5 2PZ 0.00000 -0.00003 -0.00004 0.00014 -0.00014 6 3S 0.00081 -0.00054 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0.00000 0.00000 0.00000 0.00077 0.00000 178 3PY -0.00137 0.00190 -0.00137 0.00000 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 4XX 0.00000 -0.00001 0.00000 0.00000 0.00000 181 4YY -0.00001 -0.00003 -0.00002 0.00000 0.00000 182 4ZZ 0.00000 -0.00002 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 -0.00014 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00002 0.00000 0.00000 0.00000 187 2S 0.00024 -0.00015 -0.00007 0.00002 0.00000 188 23 H 1S -0.00001 0.00003 0.00000 0.00006 0.00000 189 2S -0.00008 -0.00005 0.00021 0.00029 0.00000 166 167 168 169 170 166 4YZ 0.00095 167 19 H 1S 0.00010 0.21519 168 2S 0.00003 0.11332 0.15964 169 20 H 1S 0.00199 -0.00052 -0.00805 0.21677 170 2S 0.00044 -0.00875 -0.02613 0.11803 0.17239 171 21 C 1S 0.00000 0.00000 0.00014 0.00000 0.00010 172 2S 0.00000 -0.00013 -0.00231 -0.00011 -0.00181 173 2PX 0.00000 -0.00014 -0.00158 -0.00001 -0.00018 174 2PY 0.00000 -0.00033 -0.00473 -0.00033 -0.00489 175 2PZ 0.00109 -0.00001 -0.00024 -0.00012 -0.00166 176 3S 0.00000 -0.00222 -0.00949 -0.00129 -0.00249 177 3PX 0.00000 -0.00148 -0.00416 -0.00003 -0.00028 178 3PY 0.00000 -0.00193 -0.00662 -0.00262 -0.00792 179 3PZ 0.00071 -0.00002 -0.00039 -0.00133 -0.00416 180 4XX 0.00000 -0.00001 -0.00008 0.00000 0.00024 181 4YY 0.00000 0.00003 -0.00005 0.00002 -0.00015 182 4ZZ 0.00000 0.00000 0.00021 0.00000 -0.00007 183 4XY 0.00000 0.00006 0.00029 0.00000 0.00002 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ -0.00015 0.00001 0.00003 0.00006 0.00030 186 22 H 1S 0.00006 0.00000 0.00037 -0.00004 -0.00166 187 2S 0.00030 0.00043 0.00391 -0.00166 -0.00812 188 23 H 1S 0.00001 -0.00005 -0.00190 0.00000 0.00043 189 2S 0.00003 -0.00190 -0.00682 0.00037 0.00391 171 172 173 174 175 171 21 C 1S 2.05093 172 2S -0.01173 0.30675 173 2PX 0.00000 0.00000 0.39947 174 2PY 0.00000 0.00000 0.00000 0.38112 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.40014 176 3S -0.03468 0.23024 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.10533 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.09958 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.10200 180 4XX -0.00136 -0.00117 0.00000 0.00000 0.00000 181 4YY -0.00123 -0.00374 0.00000 0.00000 0.00000 182 4ZZ -0.00136 -0.00110 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S -0.00165 0.02726 0.00379 0.01175 0.08207 187 2S -0.00051 0.00973 0.00278 0.00734 0.05513 188 23 H 1S -0.00167 0.02754 0.08145 0.00963 0.00592 189 2S -0.00062 0.01033 0.05296 0.00576 0.00399 176 177 178 179 180 176 3S 0.31662 177 3PX 0.00000 0.08893 178 3PY 0.00000 0.00000 0.08741 179 3PZ 0.00000 0.00000 0.00000 0.08365 180 4XX 0.00038 0.00000 0.00000 0.00000 0.00161 181 4YY -0.00323 0.00000 0.00000 0.00000 -0.00013 182 4ZZ -0.00091 0.00000 0.00000 0.00000 -0.00022 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.02945 0.00217 0.00755 0.05195 -0.00099 187 2S -0.00243 0.00261 0.00716 0.05289 -0.00306 188 23 H 1S 0.03249 0.05358 0.00703 0.00300 0.00518 189 2S 0.00684 0.05341 0.00609 0.00312 0.00547 181 182 183 184 185 181 4YY 0.00123 182 4ZZ -0.00010 0.00156 183 4XY 0.00000 0.00000 0.00089 184 4XZ 0.00000 0.00000 0.00000 0.00065 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00095 186 22 H 1S -0.00081 0.00520 0.00006 0.00046 0.00198 187 2S -0.00121 0.00568 0.00002 0.00009 0.00043 188 23 H 1S -0.00087 -0.00094 0.00173 0.00078 0.00010 189 2S -0.00158 -0.00262 0.00038 0.00015 0.00003 186 187 188 189 186 22 H 1S 0.21677 187 2S 0.11804 0.17242 188 23 H 1S -0.00052 -0.00875 0.21519 189 2S -0.00805 -0.02613 0.11332 0.15965 Gross orbital populations: 1 1 1 C 1S 1.99196 2 2S 0.70787 3 2PX 0.60697 4 2PY 0.74878 5 2PZ 0.72128 6 3S 0.49776 7 3PX 0.40281 8 3PY 0.20001 9 3PZ 0.21534 10 4XX -0.01974 11 4YY 0.00166 12 4ZZ 0.00313 13 4XY 0.00646 14 4XZ 0.00532 15 4YZ 0.01200 16 2 C 1S 1.99196 17 2S 0.70788 18 2PX 0.60694 19 2PY 0.74878 20 2PZ 0.72130 21 3S 0.49774 22 3PX 0.40282 23 3PY 0.20003 24 3PZ 0.21531 25 4XX -0.01975 26 4YY 0.00166 27 4ZZ 0.00312 28 4XY 0.00646 29 4XZ 0.00532 30 4YZ 0.01200 31 3 C 1S 1.99262 32 2S 0.70375 33 2PX 0.60222 34 2PY 0.72573 35 2PZ 0.69722 36 3S 0.58677 37 3PX 0.33978 38 3PY 0.24541 39 3PZ 0.24613 40 4XX -0.01607 41 4YY 0.01166 42 4ZZ -0.00553 43 4XY 0.00345 44 4XZ 0.00783 45 4YZ 0.00693 46 4 C 1S 1.99262 47 2S 0.70375 48 2PX 0.60229 49 2PY 0.72574 50 2PZ 0.69714 51 3S 0.58679 52 3PX 0.33965 53 3PY 0.24544 54 3PZ 0.24621 55 4XX -0.01606 56 4YY 0.01166 57 4ZZ -0.00554 58 4XY 0.00345 59 4XZ 0.00783 60 4YZ 0.00693 61 5 H 1S 0.53326 62 2S 0.34344 63 6 H 1S 0.53326 64 2S 0.34344 65 7 H 1S 0.53316 66 2S 0.34212 67 8 H 1S 0.53316 68 2S 0.34211 69 9 C 1S 1.99194 70 2S 0.71161 71 2PX 0.67631 72 2PY 0.53364 73 2PZ 0.77483 74 3S 0.44898 75 3PX 0.18879 76 3PY 0.10122 77 3PZ 0.28846 78 4XX 0.00761 79 4YY 0.00402 80 4ZZ 0.01050 81 4XY 0.02513 82 4XZ 0.01633 83 4YZ 0.01270 84 10 C 1S 1.99220 85 2S 0.70368 86 2PX 0.60644 87 2PY 0.75458 88 2PZ 0.64391 89 3S 0.48906 90 3PX 0.27376 91 3PY 0.17608 92 3PZ 0.24776 93 4XX -0.00674 94 4YY 0.00492 95 4ZZ -0.00147 96 4XY 0.01211 97 4XZ 0.01183 98 4YZ 0.01347 99 11 C 1S 1.99220 100 2S 0.70368 101 2PX 0.60645 102 2PY 0.75457 103 2PZ 0.64391 104 3S 0.48907 105 3PX 0.27372 106 3PY 0.17607 107 3PZ 0.24781 108 4XX -0.00673 109 4YY 0.00492 110 4ZZ -0.00147 111 4XY 0.01212 112 4XZ 0.01183 113 4YZ 0.01347 114 12 H 1S 0.54065 115 2S 0.33334 116 13 H 1S 0.52886 117 2S 0.31107 118 14 H 1S 0.52886 119 2S 0.31107 120 15 H 1S 0.54104 121 2S 0.30637 122 16 O 1S 1.99235 123 2S 0.89848 124 2PX 0.90460 125 2PY 0.96624 126 2PZ 1.04405 127 3S 1.01130 128 3PX 0.48631 129 3PY 0.56109 130 3PZ 0.60068 131 4XX 0.00299 132 4YY -0.00142 133 4ZZ -0.00756 134 4XY 0.00877 135 4XZ 0.00462 136 4YZ 0.00584 137 17 O 1S 1.99235 138 2S 0.89849 139 2PX 0.90462 140 2PY 0.96625 141 2PZ 1.04400 142 3S 1.01131 143 3PX 0.48634 144 3PY 0.56110 145 3PZ 0.60065 146 4XX 0.00298 147 4YY -0.00142 148 4ZZ -0.00756 149 4XY 0.00877 150 4XZ 0.00462 151 4YZ 0.00584 152 18 C 1S 1.99218 153 2S 0.68146 154 2PX 0.70886 155 2PY 0.68425 156 2PZ 0.71025 157 3S 0.58577 158 3PX 0.31162 159 3PY 0.27243 160 3PZ 0.30474 161 4XX 0.00442 162 4YY -0.00230 163 4ZZ 0.00462 164 4XY 0.00713 165 4XZ 0.00536 166 4YZ 0.00752 167 19 H 1S 0.52925 168 2S 0.32171 169 20 H 1S 0.53342 170 2S 0.33923 171 21 C 1S 1.99218 172 2S 0.68146 173 2PX 0.70887 174 2PY 0.68424 175 2PZ 0.71023 176 3S 0.58576 177 3PX 0.31163 178 3PY 0.27241 179 3PZ 0.30475 180 4XX 0.00442 181 4YY -0.00230 182 4ZZ 0.00462 183 4XY 0.00714 184 4XZ 0.00535 185 4YZ 0.00751 186 22 H 1S 0.53342 187 2S 0.33924 188 23 H 1S 0.52925 189 2S 0.32173 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.863784 0.513828 -0.040448 0.567552 0.366955 -0.050070 2 C 0.513828 4.863686 0.567591 -0.040456 -0.050069 0.366952 3 C -0.040448 0.567591 4.996710 -0.023077 0.005862 -0.049074 4 C 0.567552 -0.040456 -0.023077 4.996768 -0.049077 0.005863 5 H 0.366955 -0.050069 0.005862 -0.049077 0.612031 -0.007056 6 H -0.050070 0.366952 -0.049074 0.005863 -0.007056 0.612033 7 H 0.007059 -0.038389 0.361727 0.000197 -0.000146 -0.007912 8 H -0.038391 0.007059 0.000197 0.361730 -0.007911 -0.000146 9 C 0.002094 0.002092 0.001061 0.001062 0.000109 0.000109 10 C -0.027141 -0.014275 0.108666 -0.005095 0.000247 0.000046 11 C -0.014277 -0.027130 -0.005098 0.108668 0.000047 0.000247 12 H 0.000173 0.000173 -0.000104 -0.000104 0.000002 0.000002 13 H 0.001156 -0.000242 -0.025386 0.001566 0.000012 -0.000105 14 H -0.000241 0.001155 0.001566 -0.025384 -0.000105 0.000012 15 H -0.000026 -0.000027 0.000223 0.000223 0.000088 0.000087 16 O 0.001623 0.002491 -0.000062 -0.020447 0.000455 -0.000013 17 O 0.002498 0.001626 -0.020435 -0.000064 -0.000013 0.000455 18 C -0.024797 -0.030110 -0.035097 0.371228 0.005622 -0.000116 19 H -0.005812 0.001830 0.002202 -0.034296 -0.000064 -0.000002 20 H 0.003491 0.000898 0.001632 -0.037697 -0.000185 0.000016 21 C -0.030125 -0.024795 0.371252 -0.035083 -0.000116 0.005622 22 H 0.000900 0.003487 -0.037720 0.001625 0.000016 -0.000185 23 H 0.001824 -0.005800 -0.034284 0.002209 -0.000002 -0.000064 7 8 9 10 11 12 1 C 0.007059 -0.038391 0.002094 -0.027141 -0.014277 0.000173 2 C -0.038389 0.007059 0.002092 -0.014275 -0.027130 0.000173 3 C 0.361727 0.000197 0.001061 0.108666 -0.005098 -0.000104 4 C 0.000197 0.361730 0.001062 -0.005095 0.108668 -0.000104 5 H -0.000146 -0.007911 0.000109 0.000247 0.000047 0.000002 6 H -0.007912 -0.000146 0.000109 0.000046 0.000247 0.000002 7 H 0.610162 -0.000003 -0.000074 -0.008922 0.000944 0.000000 8 H -0.000003 0.610149 -0.000074 0.000945 -0.008927 0.000000 9 C -0.000074 -0.000074 4.653407 -0.062515 -0.062516 0.344921 10 C -0.008922 0.000945 -0.062515 4.925825 0.511392 0.005052 11 C 0.000944 -0.008927 -0.062516 0.511392 4.925835 0.005055 12 H 0.000000 0.000000 0.344921 0.005052 0.005055 0.685963 13 H 0.000008 -0.000045 0.005511 0.363410 -0.045555 0.000722 14 H -0.000045 0.000006 0.005511 -0.045547 0.363412 0.000721 15 H 0.000003 0.000003 0.370049 0.005088 0.005085 -0.067642 16 O -0.000014 0.000695 0.265678 -0.040900 0.232651 -0.050481 17 O 0.000693 -0.000014 0.265665 0.232647 -0.040897 -0.050470 18 C 0.005215 -0.053190 0.000003 -0.008676 -0.016336 0.000003 19 H -0.000109 -0.000539 0.000000 0.000388 0.002106 0.000000 20 H -0.000165 -0.001215 -0.000011 0.000463 -0.005283 0.000001 21 C -0.053195 0.005215 0.000003 -0.016323 -0.008676 0.000003 22 H -0.001207 -0.000165 -0.000011 -0.005294 0.000464 0.000001 23 H -0.000545 -0.000109 0.000000 0.002106 0.000388 0.000000 13 14 15 16 17 18 1 C 0.001156 -0.000241 -0.000026 0.001623 0.002498 -0.024797 2 C -0.000242 0.001155 -0.000027 0.002491 0.001626 -0.030110 3 C -0.025386 0.001566 0.000223 -0.000062 -0.020435 -0.035097 4 C 0.001566 -0.025384 0.000223 -0.020447 -0.000064 0.371228 5 H 0.000012 -0.000105 0.000088 0.000455 -0.000013 0.005622 6 H -0.000105 0.000012 0.000087 -0.000013 0.000455 -0.000116 7 H 0.000008 -0.000045 0.000003 -0.000014 0.000693 0.005215 8 H -0.000045 0.000006 0.000003 0.000695 -0.000014 -0.053190 9 C 0.005511 0.005511 0.370049 0.265678 0.265665 0.000003 10 C 0.363410 -0.045547 0.005088 -0.040900 0.232647 -0.008676 11 C -0.045555 0.363412 0.005085 0.232651 -0.040897 -0.016336 12 H 0.000722 0.000721 -0.067642 -0.050481 -0.050470 0.000003 13 H 0.566951 -0.000241 -0.000316 0.002094 -0.034865 0.000178 14 H -0.000241 0.566951 -0.000316 -0.034868 0.002095 -0.002060 15 H -0.000316 -0.000316 0.603057 -0.034078 -0.034077 -0.000003 16 O 0.002094 -0.034868 -0.034078 8.198877 -0.046019 0.000368 17 O -0.034865 0.002095 -0.034077 -0.046019 8.198864 0.000172 18 C 0.000178 -0.002060 -0.000003 0.000368 0.000172 5.075075 19 H 0.000014 -0.000275 0.000000 -0.000024 -0.000001 0.368645 20 H -0.000509 0.007906 -0.000001 0.000142 -0.000004 0.356920 21 C -0.002072 0.000176 -0.000003 0.000171 0.000366 0.329145 22 H 0.007920 -0.000512 -0.000001 -0.000004 0.000142 -0.028741 23 H -0.000275 0.000014 0.000000 -0.000001 -0.000024 -0.035151 19 20 21 22 23 1 C -0.005812 0.003491 -0.030125 0.000900 0.001824 2 C 0.001830 0.000898 -0.024795 0.003487 -0.005800 3 C 0.002202 0.001632 0.371252 -0.037720 -0.034284 4 C -0.034296 -0.037697 -0.035083 0.001625 0.002209 5 H -0.000064 -0.000185 -0.000116 0.000016 -0.000002 6 H -0.000002 0.000016 0.005622 -0.000185 -0.000064 7 H -0.000109 -0.000165 -0.053195 -0.001207 -0.000545 8 H -0.000539 -0.001215 0.005215 -0.000165 -0.000109 9 C 0.000000 -0.000011 0.000003 -0.000011 0.000000 10 C 0.000388 0.000463 -0.016323 -0.005294 0.002106 11 C 0.002106 -0.005283 -0.008676 0.000464 0.000388 12 H 0.000000 0.000001 0.000003 0.000001 0.000000 13 H 0.000014 -0.000509 -0.002072 0.007920 -0.000275 14 H -0.000275 0.007906 0.000176 -0.000512 0.000014 15 H 0.000000 -0.000001 -0.000003 -0.000001 0.000000 16 O -0.000024 0.000142 0.000171 -0.000004 -0.000001 17 O -0.000001 -0.000004 0.000366 0.000142 -0.000024 18 C 0.368645 0.356920 0.329145 -0.028741 -0.035151 19 H 0.601468 -0.043445 -0.035156 0.004714 -0.010679 20 H -0.043445 0.625218 -0.028746 -0.011486 0.004708 21 C -0.035156 -0.028746 5.075092 0.356899 0.368640 22 H 0.004714 -0.011486 0.356899 0.625275 -0.043455 23 H -0.010679 0.004708 0.368640 -0.043455 0.601475 Mulliken charges: 1 1 C -0.101608 2 C -0.101575 3 C -0.147903 4 C -0.147910 5 H 0.123299 6 H 0.123300 7 H 0.124719 8 H 0.124731 9 C 0.207922 10 C 0.078414 11 C 0.078403 12 H 0.126011 13 H 0.160071 14 H 0.160067 15 H 0.152582 16 O -0.478335 17 O -0.478341 18 C -0.278297 19 H 0.149035 20 H 0.127352 21 C -0.278296 22 H 0.127339 23 H 0.149021 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021691 2 C 0.021725 3 C -0.023184 4 C -0.023179 9 C 0.486514 10 C 0.238485 11 C 0.238470 16 O -0.478335 17 O -0.478341 18 C -0.001911 21 C -0.001935 Electronic spatial extent (au): = 1485.1763 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1277 Y= -0.0001 Z= -1.0841 Tot= 1.0916 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5572 YY= -66.3029 ZZ= -62.1438 XY= -0.0001 XZ= -2.8239 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4441 YY= -2.3016 ZZ= 1.8575 XY= -0.0001 XZ= -2.8239 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -28.7717 YYY= 0.0013 ZZZ= -0.9020 XYY= 4.0794 XXY= 0.0004 XXZ= 0.4494 XZZ= -11.0204 YZZ= 0.0005 YYZ= -2.8066 XYZ= 0.0013 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.9072 YYYY= -453.5189 ZZZZ= -374.8208 XXXY= -0.0006 XXXZ= -18.8624 YYYX= 0.0041 YYYZ= 0.0014 ZZZX= -10.3955 ZZZY= 0.0070 XXYY= -281.2239 XXZZ= -255.2289 YYZZ= -134.5008 XXYZ= -0.0060 YYXZ= -1.1862 ZZXY= -0.0006 N-N= 6.491444428596D+02 E-N=-2.463396657092D+03 KE= 4.958692766689D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.168150 29.026249 2 O -19.168142 29.026370 3 O -10.286020 15.888299 4 O -10.237377 15.880866 5 O -10.236769 15.892190 6 O -10.185785 15.881678 7 O -10.185615 15.887772 8 O -10.184998 15.891190 9 O -10.184982 15.885222 10 O -10.169179 15.876564 11 O -10.168689 15.886139 12 O -1.102111 2.290463 13 O -1.006404 2.783781 14 O -0.830583 1.393776 15 O -0.761097 1.732924 16 O -0.735992 1.473513 17 O -0.729960 1.511910 18 O -0.641462 1.871425 19 O -0.607848 1.695941 20 O -0.606735 1.505941 21 O -0.585295 1.405901 22 O -0.528808 1.344199 23 O -0.500670 1.235674 24 O -0.494694 0.988518 25 O -0.470844 1.372457 26 O -0.453093 1.129699 27 O -0.451444 1.558060 28 O -0.439883 1.455831 29 O -0.408474 1.373777 30 O -0.397520 1.222883 31 O -0.388483 1.335131 32 O -0.379528 1.738178 33 O -0.362684 1.577507 34 O -0.351211 2.030028 35 O -0.345825 1.372118 36 O -0.328494 2.080064 37 O -0.322522 1.474881 38 O -0.317248 1.376127 39 O -0.274650 1.485705 40 O -0.196483 1.364430 41 O -0.190519 1.731258 42 V -0.004622 1.485912 43 V 0.015430 1.609508 44 V 0.081001 0.915251 45 V 0.109307 1.687686 46 V 0.112676 1.183801 47 V 0.119655 0.934094 48 V 0.130576 1.027775 49 V 0.133831 1.168500 50 V 0.145668 1.769719 51 V 0.154505 1.476334 52 V 0.169647 1.340540 53 V 0.171649 1.166100 54 V 0.175193 1.480567 55 V 0.180018 1.673890 56 V 0.197233 1.280018 57 V 0.202998 1.210223 58 V 0.212512 2.247413 59 V 0.242897 1.377443 60 V 0.243184 1.426302 61 V 0.247893 1.298393 62 V 0.305767 1.659868 63 V 0.317432 1.461573 64 V 0.328668 1.784497 65 V 0.375847 2.420472 66 V 0.435524 1.974852 67 V 0.470781 1.836074 68 V 0.482680 1.849488 69 V 0.487322 1.723712 70 V 0.505736 1.943672 71 V 0.530410 2.088661 72 V 0.534103 2.109175 73 V 0.546824 2.682780 74 V 0.570174 2.010577 75 V 0.573646 2.105202 76 V 0.582495 1.893228 77 V 0.582919 2.332809 78 V 0.605968 2.037500 79 V 0.626452 1.941507 80 V 0.646684 2.544739 81 V 0.651716 2.585719 82 V 0.680281 2.396440 83 V 0.691769 2.207409 84 V 0.725479 2.419999 85 V 0.738150 2.502921 86 V 0.747086 2.102202 87 V 0.763054 2.595440 88 V 0.804861 2.689977 89 V 0.813017 2.493249 90 V 0.824741 2.636319 91 V 0.835673 2.550301 92 V 0.847821 2.543985 93 V 0.849116 2.717435 94 V 0.859124 2.467523 95 V 0.866605 2.758914 96 V 0.882307 2.477198 97 V 0.888053 2.763374 98 V 0.891083 2.716583 99 V 0.897254 2.421018 100 V 0.904021 2.640354 101 V 0.919496 2.645898 102 V 0.950558 2.581722 103 V 0.962272 2.723149 104 V 0.973372 2.502570 105 V 0.985602 2.702061 106 V 1.011344 2.626723 107 V 1.053430 2.444097 108 V 1.076128 2.863402 109 V 1.120415 2.670332 110 V 1.129676 2.448713 111 V 1.140315 2.491348 112 V 1.148113 2.912372 113 V 1.199606 2.731374 114 V 1.202988 2.410203 115 V 1.251522 2.443002 116 V 1.289957 2.614793 117 V 1.314312 3.088091 118 V 1.329327 2.513741 119 V 1.399912 2.550930 120 V 1.415029 2.593766 121 V 1.441391 2.613829 122 V 1.462970 2.614746 123 V 1.486725 2.665719 124 V 1.533133 2.751259 125 V 1.563884 2.815482 126 V 1.584152 2.784696 127 V 1.628989 2.826448 128 V 1.644033 2.794681 129 V 1.679830 2.875041 130 V 1.732438 2.883918 131 V 1.746846 2.873360 132 V 1.759797 3.108714 133 V 1.792169 3.008145 134 V 1.857992 3.081143 135 V 1.870884 3.167634 136 V 1.893824 3.375183 137 V 1.898629 3.266000 138 V 1.944165 3.272823 139 V 1.961286 3.454045 140 V 1.963137 3.440015 141 V 1.988867 3.731185 142 V 2.013173 3.677523 143 V 2.015459 3.676434 144 V 2.023233 3.500478 145 V 2.059273 3.569045 146 V 2.077819 3.498431 147 V 2.098789 3.469683 148 V 2.113557 3.535480 149 V 2.181209 3.674487 150 V 2.183700 3.631507 151 V 2.237849 3.551360 152 V 2.261894 3.625834 153 V 2.278247 3.581004 154 V 2.279624 3.533968 155 V 2.316282 3.724480 156 V 2.318619 3.591511 157 V 2.372399 3.754120 158 V 2.414592 3.847209 159 V 2.448608 3.809411 160 V 2.459890 3.794911 161 V 2.464060 3.874383 162 V 2.482324 3.840145 163 V 2.510884 4.035252 164 V 2.550396 3.953437 165 V 2.590769 4.382815 166 V 2.633658 4.414841 167 V 2.648746 4.252936 168 V 2.674126 4.230531 169 V 2.691910 4.389543 170 V 2.701516 4.314792 171 V 2.754767 4.306873 172 V 2.767570 4.287557 173 V 2.803453 4.638554 174 V 2.888692 4.501872 175 V 2.896759 4.660100 176 V 2.943395 4.756902 177 V 3.132755 4.935498 178 V 3.137585 4.878424 179 V 4.011857 10.923815 180 V 4.124325 10.774074 181 V 4.127728 10.127421 182 V 4.223112 10.317884 183 V 4.288368 10.231851 184 V 4.360760 10.435618 185 V 4.379900 10.329697 186 V 4.448622 10.394583 187 V 4.509000 10.502713 188 V 4.603250 10.567459 189 V 4.870951 11.529650 Total kinetic energy from orbitals= 4.958692766689D+02 1|1| IMPERIAL COLLEGE-CHWS-265|FTS|RB3LYP|6-31G(d)|C9H12O2|CC5115|09-F eb-2018|0||# opt=(calcfc,ts,noeigen,) freq b3lyp/6-31g(d) geom=connect ivity integral=grid=ultrafine, pop=full gfprint||Title Card Required|| 0,1|C,-0.7851278233,0.7057526269,1.5291216513|C,-0.7854434646,-0.70568 81113,1.5292170961|C,-1.1080627463,-1.3663864307,0.3581323414|C,-1.107 6647217,1.3663994368,0.3579851911|H,-0.3182007246,1.2453295175,2.34922 76692|H,-0.3188343102,-1.2453559266,2.3494438048|H,-0.9708407998,-2.44 53609545,0.3057080195|H,-0.9700547803,2.4453123603,0.3053567731|C,2.57 87911928,0.0001884845,0.1736968511|C,0.7166765805,-0.6919413976,-0.870 9587658|C,0.7165666679,0.6914558877,-0.871341061|H,3.4675722704,-0.000 0253627,-0.4820844983|H,0.3888109989,-1.3467276488,-1.6666922849|H,0.3 885000935,1.3457467791,-1.667398823|H,2.877232878,0.0005343852,1.22575 35869|O,1.7804941847,1.144100599,-0.0946331163|O,1.7805111451,-1.14398 48031,-0.0938167099|C,-2.1156790075,0.7789285569,-0.6078740144|H,-3.11 29066839,1.1398012022,-0.3206392822|H,-1.9448456403,1.1721010818,-1.61 90772132|C,-2.115503597,-0.778738579,-0.6082147351|H,-1.9437654653,-1. 1714487414,-1.6194523675|H,-3.1128862469,-1.1399709621,-0.3219781128|| Version=EM64W-G09RevD.01|State=1-A|HF=-500.4905865|RMSD=8.272e-009|RMS F=3.189e-006|Dipole=-0.0623408,-0.0000925,-0.4249305|Quadrupole=0.4503 764,-1.7112142,1.2608378,0.0006179,2.1259786,0.0010849|PG=C01 [X(C9H12 O2)]||@ GOOD SENSE ABOUT TRIVIALITIES IS BETTER THAN NONSENSE ABOUT THINGS THAT MATTER -- MAX BEERBOHM Job cpu time: 0 days 0 hours 23 minutes 3.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 09 11:55:29 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=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; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\ex2\hopefully correct\endo b3.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.7851278233,0.7057526269,1.5291216513 C,0,-0.7854434646,-0.7056881113,1.5292170961 C,0,-1.1080627463,-1.3663864307,0.3581323414 C,0,-1.1076647217,1.3663994368,0.3579851911 H,0,-0.3182007246,1.2453295175,2.3492276692 H,0,-0.3188343102,-1.2453559266,2.3494438048 H,0,-0.9708407998,-2.4453609545,0.3057080195 H,0,-0.9700547803,2.4453123603,0.3053567731 C,0,2.5787911928,0.0001884845,0.1736968511 C,0,0.7166765805,-0.6919413976,-0.8709587658 C,0,0.7165666679,0.6914558877,-0.871341061 H,0,3.4675722704,-0.0000253627,-0.4820844983 H,0,0.3888109989,-1.3467276488,-1.6666922849 H,0,0.3885000935,1.3457467791,-1.667398823 H,0,2.877232878,0.0005343852,1.2257535869 O,0,1.7804941847,1.144100599,-0.0946331163 O,0,1.7805111451,-1.1439848031,-0.0938167099 C,0,-2.1156790075,0.7789285569,-0.6078740144 H,0,-3.1129066839,1.1398012022,-0.3206392822 H,0,-1.9448456403,1.1721010818,-1.6190772132 C,0,-2.115503597,-0.778738579,-0.6082147351 H,0,-1.9437654653,-1.1714487414,-1.6194523675 H,0,-3.1128862469,-1.1399709621,-0.3219781128 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4114 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3828 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0871 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3828 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.0871 calculate D2E/DX2 analytically ! ! R6 R(3,7) 1.0889 calculate D2E/DX2 analytically ! ! R7 R(3,10) 2.3011 calculate D2E/DX2 analytically ! ! R8 R(3,21) 1.5146 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.0889 calculate D2E/DX2 analytically ! ! R10 R(4,11) 2.301 calculate D2E/DX2 analytically ! ! R11 R(4,18) 1.5146 calculate D2E/DX2 analytically ! ! R12 R(9,12) 1.1045 calculate D2E/DX2 analytically ! ! R13 R(9,15) 1.0936 calculate D2E/DX2 analytically ! ! R14 R(9,16) 1.4205 calculate D2E/DX2 analytically ! ! R15 R(9,17) 1.4205 calculate D2E/DX2 analytically ! ! R16 R(10,11) 1.3834 calculate D2E/DX2 analytically ! ! R17 R(10,13) 1.0814 calculate D2E/DX2 analytically ! ! R18 R(10,17) 1.3929 calculate D2E/DX2 analytically ! ! R19 R(11,14) 1.0814 calculate D2E/DX2 analytically ! ! R20 R(11,16) 1.3929 calculate D2E/DX2 analytically ! ! R21 R(18,19) 1.0987 calculate D2E/DX2 analytically ! ! R22 R(18,20) 1.0983 calculate D2E/DX2 analytically ! ! R23 R(18,21) 1.5577 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.0983 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.0987 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.5403 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 119.7621 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 120.1321 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 118.5421 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 119.7617 calculate D2E/DX2 analytically ! ! A6 A(3,2,6) 120.1298 calculate D2E/DX2 analytically ! ! A7 A(2,3,7) 119.0002 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 97.3138 calculate D2E/DX2 analytically ! ! A9 A(2,3,21) 120.6735 calculate D2E/DX2 analytically ! ! A10 A(7,3,10) 99.484 calculate D2E/DX2 analytically ! ! A11 A(7,3,21) 115.9469 calculate D2E/DX2 analytically ! ! A12 A(10,3,21) 94.1834 calculate D2E/DX2 analytically ! ! A13 A(1,4,8) 119.0017 calculate D2E/DX2 analytically ! ! A14 A(1,4,11) 97.3207 calculate D2E/DX2 analytically ! ! A15 A(1,4,18) 120.6648 calculate D2E/DX2 analytically ! ! A16 A(8,4,11) 99.4752 calculate D2E/DX2 analytically ! ! A17 A(8,4,18) 115.9497 calculate D2E/DX2 analytically ! ! A18 A(11,4,18) 94.1957 calculate D2E/DX2 analytically ! ! A19 A(12,9,15) 110.5842 calculate D2E/DX2 analytically ! ! A20 A(12,9,16) 109.89 calculate D2E/DX2 analytically ! ! A21 A(12,9,17) 109.8905 calculate D2E/DX2 analytically ! ! A22 A(15,9,16) 109.563 calculate D2E/DX2 analytically ! ! A23 A(15,9,17) 109.5594 calculate D2E/DX2 analytically ! ! A24 A(16,9,17) 107.2917 calculate D2E/DX2 analytically ! ! A25 A(3,10,11) 107.0483 calculate D2E/DX2 analytically ! ! A26 A(3,10,13) 88.5756 calculate D2E/DX2 analytically ! ! A27 A(3,10,17) 102.2702 calculate D2E/DX2 analytically ! ! A28 A(11,10,13) 127.2482 calculate D2E/DX2 analytically ! ! A29 A(11,10,17) 108.951 calculate D2E/DX2 analytically ! ! A30 A(13,10,17) 116.4627 calculate D2E/DX2 analytically ! ! A31 A(4,11,10) 107.0521 calculate D2E/DX2 analytically ! ! A32 A(4,11,14) 88.5846 calculate D2E/DX2 analytically ! ! A33 A(4,11,16) 102.2588 calculate D2E/DX2 analytically ! ! A34 A(10,11,14) 127.248 calculate D2E/DX2 analytically ! ! A35 A(10,11,16) 108.9508 calculate D2E/DX2 analytically ! ! A36 A(14,11,16) 116.4614 calculate D2E/DX2 analytically ! ! A37 A(9,16,11) 105.837 calculate D2E/DX2 analytically ! ! A38 A(9,17,10) 105.8356 calculate D2E/DX2 analytically ! ! A39 A(4,18,19) 108.0556 calculate D2E/DX2 analytically ! ! A40 A(4,18,20) 110.1663 calculate D2E/DX2 analytically ! ! A41 A(4,18,21) 112.8257 calculate D2E/DX2 analytically ! ! A42 A(19,18,20) 105.3246 calculate D2E/DX2 analytically ! ! A43 A(19,18,21) 109.1842 calculate D2E/DX2 analytically ! ! A44 A(20,18,21) 110.9626 calculate D2E/DX2 analytically ! ! A45 A(3,21,18) 112.825 calculate D2E/DX2 analytically ! ! A46 A(3,21,22) 110.1631 calculate D2E/DX2 analytically ! ! A47 A(3,21,23) 108.0605 calculate D2E/DX2 analytically ! ! A48 A(18,21,22) 110.9635 calculate D2E/DX2 analytically ! ! A49 A(18,21,23) 109.1848 calculate D2E/DX2 analytically ! ! A50 A(22,21,23) 105.3223 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,3) 0.0102 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,6) 165.763 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,3) -165.7474 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,6) 0.0055 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,8) -171.1578 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,11) -66.0292 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,18) 33.2897 calculate D2E/DX2 analytically ! ! D8 D(5,1,4,8) -5.4544 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,11) 99.6741 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,18) -161.007 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,7) 171.1535 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,10) 66.0191 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,21) -33.2828 calculate D2E/DX2 analytically ! ! D14 D(6,2,3,7) 5.4545 calculate D2E/DX2 analytically ! ! D15 D(6,2,3,10) -99.6798 calculate D2E/DX2 analytically ! ! D16 D(6,2,3,21) 161.0182 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,11) -57.1146 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,13) 174.1548 calculate D2E/DX2 analytically ! ! D19 D(2,3,10,17) 57.362 calculate D2E/DX2 analytically ! ! D20 D(7,3,10,11) -178.2461 calculate D2E/DX2 analytically ! ! D21 D(7,3,10,13) 53.0233 calculate D2E/DX2 analytically ! ! D22 D(7,3,10,17) -63.7695 calculate D2E/DX2 analytically ! ! D23 D(21,3,10,11) 64.5598 calculate D2E/DX2 analytically ! ! D24 D(21,3,10,13) -64.1707 calculate D2E/DX2 analytically ! ! D25 D(21,3,10,17) 179.0364 calculate D2E/DX2 analytically ! ! D26 D(2,3,21,18) 31.5081 calculate D2E/DX2 analytically ! ! D27 D(2,3,21,22) 156.1227 calculate D2E/DX2 analytically ! ! D28 D(2,3,21,23) -89.3059 calculate D2E/DX2 analytically ! ! D29 D(7,3,21,18) -172.2185 calculate D2E/DX2 analytically ! ! D30 D(7,3,21,22) -47.6038 calculate D2E/DX2 analytically ! ! D31 D(7,3,21,23) 66.9675 calculate D2E/DX2 analytically ! ! D32 D(10,3,21,18) -69.5492 calculate D2E/DX2 analytically ! ! D33 D(10,3,21,22) 55.0654 calculate D2E/DX2 analytically ! ! D34 D(10,3,21,23) 169.6368 calculate D2E/DX2 analytically ! ! D35 D(1,4,11,10) 57.0765 calculate D2E/DX2 analytically ! ! D36 D(1,4,11,14) -174.189 calculate D2E/DX2 analytically ! ! D37 D(1,4,11,16) -57.3964 calculate D2E/DX2 analytically ! ! D38 D(8,4,11,10) 178.2092 calculate D2E/DX2 analytically ! ! D39 D(8,4,11,14) -53.0563 calculate D2E/DX2 analytically ! ! D40 D(8,4,11,16) 63.7363 calculate D2E/DX2 analytically ! ! D41 D(18,4,11,10) -64.5926 calculate D2E/DX2 analytically ! ! D42 D(18,4,11,14) 64.1419 calculate D2E/DX2 analytically ! ! D43 D(18,4,11,16) -179.0655 calculate D2E/DX2 analytically ! ! D44 D(1,4,18,19) 89.2392 calculate D2E/DX2 analytically ! ! D45 D(1,4,18,20) -156.1877 calculate D2E/DX2 analytically ! ! D46 D(1,4,18,21) -31.5712 calculate D2E/DX2 analytically ! ! D47 D(8,4,18,19) -67.0232 calculate D2E/DX2 analytically ! ! D48 D(8,4,18,20) 47.5499 calculate D2E/DX2 analytically ! ! D49 D(8,4,18,21) 172.1664 calculate D2E/DX2 analytically ! ! D50 D(11,4,18,19) -169.6894 calculate D2E/DX2 analytically ! ! D51 D(11,4,18,20) -55.1163 calculate D2E/DX2 analytically ! ! D52 D(11,4,18,21) 69.5002 calculate D2E/DX2 analytically ! ! D53 D(12,9,16,11) 102.166 calculate D2E/DX2 analytically ! ! D54 D(15,9,16,11) -136.1416 calculate D2E/DX2 analytically ! ! D55 D(17,9,16,11) -17.2773 calculate D2E/DX2 analytically ! ! D56 D(12,9,17,10) -102.1594 calculate D2E/DX2 analytically ! ! D57 D(15,9,17,10) 136.1502 calculate D2E/DX2 analytically ! ! D58 D(16,9,17,10) 17.2836 calculate D2E/DX2 analytically ! ! D59 D(3,10,11,4) 0.0221 calculate D2E/DX2 analytically ! ! D60 D(3,10,11,14) -101.5596 calculate D2E/DX2 analytically ! ! D61 D(3,10,11,16) 109.9074 calculate D2E/DX2 analytically ! ! D62 D(13,10,11,4) 101.5886 calculate D2E/DX2 analytically ! ! D63 D(13,10,11,14) 0.0069 calculate D2E/DX2 analytically ! ! D64 D(13,10,11,16) -148.5261 calculate D2E/DX2 analytically ! ! D65 D(17,10,11,4) -109.8746 calculate D2E/DX2 analytically ! ! D66 D(17,10,11,14) 148.5437 calculate D2E/DX2 analytically ! ! D67 D(17,10,11,16) 0.0107 calculate D2E/DX2 analytically ! ! D68 D(3,10,17,9) -123.811 calculate D2E/DX2 analytically ! ! D69 D(11,10,17,9) -10.7378 calculate D2E/DX2 analytically ! ! D70 D(13,10,17,9) 141.6094 calculate D2E/DX2 analytically ! ! D71 D(4,11,16,9) 123.7934 calculate D2E/DX2 analytically ! ! D72 D(10,11,16,9) 10.7214 calculate D2E/DX2 analytically ! ! D73 D(14,11,16,9) -141.6229 calculate D2E/DX2 analytically ! ! D74 D(4,18,21,3) 0.0421 calculate D2E/DX2 analytically ! ! D75 D(4,18,21,22) -124.1339 calculate D2E/DX2 analytically ! ! D76 D(4,18,21,23) 120.2127 calculate D2E/DX2 analytically ! ! D77 D(19,18,21,3) -120.1224 calculate D2E/DX2 analytically ! ! D78 D(19,18,21,22) 115.7015 calculate D2E/DX2 analytically ! ! D79 D(19,18,21,23) 0.0482 calculate D2E/DX2 analytically ! ! D80 D(20,18,21,3) 124.2223 calculate D2E/DX2 analytically ! ! D81 D(20,18,21,22) 0.0462 calculate D2E/DX2 analytically ! ! D82 D(20,18,21,23) -115.6071 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.785128 0.705753 1.529122 2 6 0 -0.785443 -0.705688 1.529217 3 6 0 -1.108063 -1.366386 0.358132 4 6 0 -1.107665 1.366399 0.357985 5 1 0 -0.318201 1.245330 2.349228 6 1 0 -0.318834 -1.245356 2.349444 7 1 0 -0.970841 -2.445361 0.305708 8 1 0 -0.970055 2.445312 0.305357 9 6 0 2.578791 0.000188 0.173697 10 6 0 0.716677 -0.691941 -0.870959 11 6 0 0.716567 0.691456 -0.871341 12 1 0 3.467572 -0.000025 -0.482084 13 1 0 0.388811 -1.346728 -1.666692 14 1 0 0.388500 1.345747 -1.667399 15 1 0 2.877233 0.000534 1.225754 16 8 0 1.780494 1.144101 -0.094633 17 8 0 1.780511 -1.143985 -0.093817 18 6 0 -2.115679 0.778929 -0.607874 19 1 0 -3.112907 1.139801 -0.320639 20 1 0 -1.944846 1.172101 -1.619077 21 6 0 -2.115504 -0.778739 -0.608215 22 1 0 -1.943765 -1.171449 -1.619452 23 1 0 -3.112886 -1.139971 -0.321978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411441 0.000000 3 C 2.401929 1.382767 0.000000 4 C 1.382767 2.401907 2.732786 0.000000 5 H 1.087078 2.167303 3.377781 2.145451 0.000000 6 H 2.167298 1.087077 2.145426 3.377784 2.490686 7 H 3.385373 2.134902 1.088928 3.814573 4.268853 8 H 2.134916 3.385368 3.814561 1.088926 2.458105 9 C 3.694719 3.695101 3.936297 3.935791 3.830910 10 C 3.157428 2.831501 2.301133 3.012522 3.897896 11 C 2.831521 3.157646 3.012572 2.301002 3.427766 12 H 4.756946 4.757251 4.848643 4.848260 4.888693 13 H 3.975429 3.464627 2.518121 3.701326 4.831795 14 H 3.464785 3.975535 3.701100 2.518157 4.079559 15 H 3.741958 3.742464 4.301607 4.300932 3.608671 16 O 3.067759 3.555650 3.853739 2.931850 3.222922 17 O 3.554991 3.067648 2.932163 3.853273 4.010222 18 C 2.518426 2.922460 2.559460 1.514628 3.491835 19 H 3.004758 3.499269 3.280413 2.129055 3.866485 20 H 3.387268 3.844745 3.324678 2.155783 4.289380 21 C 2.922639 2.518534 1.514627 2.559472 4.009191 22 H 3.844456 3.387147 2.155746 3.324154 4.922774 23 H 3.500246 3.005414 2.129115 3.281030 4.542606 6 7 8 9 10 6 H 0.000000 7 H 2.458044 0.000000 8 H 4.268889 4.890673 0.000000 9 C 3.831643 4.312543 4.311644 0.000000 10 C 3.427761 2.703098 3.751152 2.244509 0.000000 11 C 3.898301 3.751321 2.702836 2.244512 1.383397 12 H 4.889302 5.128332 5.127599 1.104528 2.863110 13 H 4.079263 2.635529 4.484982 3.161839 1.081403 14 H 4.832097 4.484803 2.635618 3.161888 2.212282 15 H 3.609677 4.651511 4.650343 1.093568 3.089293 16 O 4.011258 4.540303 3.068984 1.420498 2.259522 17 O 3.222895 3.069713 4.539604 1.420545 1.392852 18 C 4.009003 3.541374 2.218847 4.822379 3.202329 19 H 4.541493 4.223049 2.586125 5.825677 4.280636 20 H 4.923126 4.211830 2.504941 5.005068 3.334372 21 C 3.491919 2.218815 3.541351 4.822294 2.845666 22 H 4.289289 2.505130 4.211171 5.004162 2.805017 23 H 3.867083 2.585806 4.223687 5.825878 3.894568 11 12 13 14 15 11 C 0.000000 12 H 2.863162 0.000000 13 H 2.212284 3.563099 0.000000 14 H 1.081403 3.563251 2.692475 0.000000 15 H 3.089281 1.806990 4.046431 4.046445 0.000000 16 O 1.392876 2.074940 3.257664 2.109953 2.062523 17 O 2.259505 2.074987 2.109946 3.257701 2.062520 18 C 2.845818 5.638731 3.451374 2.777551 5.375617 19 H 3.894760 6.680417 4.500746 3.757130 6.290551 20 H 2.805930 5.653397 3.434053 2.340297 5.719971 21 C 3.201770 5.638532 2.777513 3.450412 5.375698 22 H 3.332784 5.652293 2.339630 3.431914 5.719333 23 H 4.280261 6.680385 3.756712 4.499851 6.291085 16 17 18 19 20 16 O 0.000000 17 O 2.288086 0.000000 18 C 3.946762 4.375174 0.000000 19 H 4.898619 5.404874 1.098725 0.000000 20 H 4.025279 4.644239 1.098317 1.746812 0.000000 21 C 4.374914 3.946763 1.557667 2.181354 2.203802 22 H 4.642947 4.024743 2.203819 2.897530 2.343550 23 H 5.404983 4.898715 2.181361 2.279773 2.896975 21 22 23 21 C 0.000000 22 H 1.098325 0.000000 23 H 1.098723 1.746790 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.813541 -0.705366 1.466910 2 6 0 0.813905 0.706075 1.466607 3 6 0 1.103118 1.366438 0.286640 4 6 0 1.102627 -1.366347 0.287259 5 1 0 0.370103 -1.244698 2.300109 6 1 0 0.370823 1.245987 2.299620 7 1 0 0.964496 2.445404 0.237841 8 1 0 0.963542 -2.445269 0.238862 9 6 0 -2.587534 -0.000039 0.207483 10 6 0 -0.755852 0.691729 -0.889886 11 6 0 -0.755798 -0.691669 -0.889889 12 1 0 -3.494601 0.000030 -0.422762 13 1 0 -0.450723 1.346283 -1.694800 14 1 0 -0.450519 -1.346192 -1.694772 15 1 0 -2.855942 -0.000084 1.267600 16 8 0 -1.797226 -1.144057 -0.083120 17 8 0 -1.797146 1.144028 -0.082935 18 6 0 2.082791 -0.779183 -0.707033 19 1 0 3.087771 -1.140016 -0.448168 20 1 0 1.883263 -1.172626 -1.712861 21 6 0 2.082656 0.778484 -0.707798 22 1 0 1.882248 1.170923 -1.713852 23 1 0 3.087786 1.139755 -0.450135 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534213 0.9990436 0.9274220 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 1.537369130619 -1.332948051947 2.772057863460 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 1.537369130619 -1.332948051947 2.772057863460 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 1.537369130619 -1.332948051947 2.772057863460 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 1.537369130619 -1.332948051947 2.772057863460 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 1.538056676820 1.334288318792 2.771485053304 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 1.538056676820 1.334288318792 2.771485053304 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 1.538056676820 1.334288318792 2.771485053304 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 1.538056676820 1.334288318792 2.771485053304 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 2.084590343261 2.582194171374 0.541671486468 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 2.084590343261 2.582194171374 0.541671486468 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 2.084590343261 2.582194171374 0.541671486468 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 2.084590343261 2.582194171374 0.541671486468 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 2.083663717754 -2.582022544754 0.542840206056 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 2.083663717754 -2.582022544754 0.542840206056 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 2.083663717754 -2.582022544754 0.542840206056 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 2.083663717754 -2.582022544754 0.542840206056 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 0.699392800369 -2.352139007123 4.346576383244 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 0.699392800369 -2.352139007123 4.346576383244 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 0.700753315392 2.354574247997 4.345651586010 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 0.700753315392 2.354574247997 4.345651586010 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 21 S 3 bf 65 - 65 1.822632410793 4.621143617480 0.449454108624 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 22 S 1 bf 66 - 66 1.822632410793 4.621143617480 0.449454108624 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 1.820830149504 -4.620889318963 0.451383599862 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 24 S 1 bf 68 - 68 1.820830149504 -4.620889318963 0.451383599862 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 25 S 6 bf 69 - 69 -4.889730294339 -0.000074189096 0.392086861212 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C9 Shell 26 SP 3 bf 70 - 73 -4.889730294339 -0.000074189096 0.392086861212 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C9 Shell 27 SP 1 bf 74 - 77 -4.889730294339 -0.000074189096 0.392086861212 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 28 D 1 bf 78 - 83 -4.889730294339 -0.000074189096 0.392086861212 0.8000000000D+00 0.1000000000D+01 Atom C10 Shell 29 S 6 bf 84 - 84 -1.428353294460 1.307177606251 -1.681640176888 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 C10 Shell 30 SP 3 bf 85 - 88 -1.428353294460 1.307177606251 -1.681640176888 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 C10 Shell 31 SP 1 bf 89 - 92 -1.428353294460 1.307177606251 -1.681640176888 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 32 D 1 bf 93 - 98 -1.428353294460 1.307177606251 -1.681640176888 0.8000000000D+00 0.1000000000D+01 Atom C11 Shell 33 S 6 bf 99 - 99 -1.428250685509 -1.307064502024 -1.681646707430 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C11 Shell 34 SP 3 bf 100 - 103 -1.428250685509 -1.307064502024 -1.681646707430 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C11 Shell 35 SP 1 bf 104 - 107 -1.428250685509 -1.307064502024 -1.681646707430 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 36 D 1 bf 108 - 113 -1.428250685509 -1.307064502024 -1.681646707430 0.8000000000D+00 0.1000000000D+01 Atom H12 Shell 37 S 3 bf 114 - 114 -6.603839159487 0.000056602636 -0.798905227969 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 38 S 1 bf 115 - 115 -6.603839159487 0.000056602636 -0.798905227969 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 39 S 3 bf 116 - 116 -0.851742337317 2.544105906651 -3.202708298103 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 40 S 1 bf 117 - 117 -0.851742337317 2.544105906651 -3.202708298103 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 41 S 3 bf 118 - 118 -0.851357415296 -2.543933576232 -3.202655356318 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 42 S 1 bf 119 - 119 -0.851357415296 -2.543933576232 -3.202655356318 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 43 S 3 bf 120 - 120 -5.396948440286 -0.000158549254 2.395417546397 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 44 S 1 bf 121 - 121 -5.396948440286 -0.000158549254 2.395417546397 0.1612777588D+00 0.1000000000D+01 Atom O16 Shell 45 S 6 bf 122 - 122 -3.396264667239 -2.161954711002 -0.157074071129 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 O16 Shell 46 SP 3 bf 123 - 126 -3.396264667239 -2.161954711002 -0.157074071129 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 O16 Shell 47 SP 1 bf 127 - 130 -3.396264667239 -2.161954711002 -0.157074071129 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O16 Shell 48 D 1 bf 131 - 136 -3.396264667239 -2.161954711002 -0.157074071129 0.8000000000D+00 0.1000000000D+01 Atom O17 Shell 49 S 6 bf 137 - 137 -3.396113127354 2.161900326122 -0.156724359029 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 O17 Shell 50 SP 3 bf 138 - 141 -3.396113127354 2.161900326122 -0.156724359029 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 O17 Shell 51 SP 1 bf 142 - 145 -3.396113127354 2.161900326122 -0.156724359029 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O17 Shell 52 D 1 bf 146 - 151 -3.396113127354 2.161900326122 -0.156724359029 0.8000000000D+00 0.1000000000D+01 Atom C18 Shell 53 S 6 bf 152 - 152 3.935904874774 -1.472441853909 -1.336098093347 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 C18 Shell 54 SP 3 bf 153 - 156 3.935904874774 -1.472441853909 -1.336098093347 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 C18 Shell 55 SP 1 bf 157 - 160 3.935904874774 -1.472441853909 -1.336098093347 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C18 Shell 56 D 1 bf 161 - 166 3.935904874774 -1.472441853909 -1.336098093347 0.8000000000D+00 0.1000000000D+01 Atom H19 Shell 57 S 3 bf 167 - 167 5.835041258646 -2.154318701647 -0.846915304735 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 58 S 1 bf 168 - 168 5.835041258646 -2.154318701647 -0.846915304735 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 59 S 3 bf 169 - 169 3.558851244006 -2.215942688159 -3.236838656434 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 60 S 1 bf 170 - 170 3.558851244006 -2.215942688159 -3.236838656434 0.1612777588D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 3.935650336309 1.471122161857 -1.337544684469 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C21 Shell 62 SP 3 bf 172 - 175 3.935650336309 1.471122161857 -1.337544684469 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C21 Shell 63 SP 1 bf 176 - 179 3.935650336309 1.471122161857 -1.337544684469 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 3.935650336309 1.471122161857 -1.337544684469 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 3.556933776060 2.212724372560 -3.238711558472 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 3.556933776060 2.212724372560 -3.238711558472 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 5.835069922990 2.153825473834 -0.850632231040 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 5.835069922990 2.153825473834 -0.850632231040 0.1612777588D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1444428596 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= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\ex2\hopefully correct\endo b3.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) = -500.490586536 A.U. after 1 cycles NFock= 1 Conv=0.77D-08 -V/T= 2.0093 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= 1.28D+02 6.57D+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= 2.61D+01 8.85D-01. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.79D-01 8.97D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 5.86D-04 4.58D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.07D-06 1.41D-04. 56 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.23D-10 2.85D-06. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 6.71D-13 9.35D-08. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 5.26D-16 3.25D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 406 with 72 vectors. Isotropic polarizability for W= 0.000000 101.59 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 -- -19.16815 -19.16814 -10.28602 -10.23738 -10.23677 Alpha occ. eigenvalues -- -10.18579 -10.18562 -10.18500 -10.18498 -10.16918 Alpha occ. eigenvalues -- -10.16869 -1.10211 -1.00640 -0.83058 -0.76110 Alpha occ. eigenvalues -- -0.73599 -0.72996 -0.64146 -0.60785 -0.60673 Alpha occ. eigenvalues -- -0.58529 -0.52881 -0.50067 -0.49469 -0.47084 Alpha occ. eigenvalues -- -0.45309 -0.45144 -0.43988 -0.40847 -0.39752 Alpha occ. eigenvalues -- -0.38848 -0.37953 -0.36268 -0.35121 -0.34582 Alpha occ. eigenvalues -- -0.32849 -0.32252 -0.31725 -0.27465 -0.19648 Alpha occ. eigenvalues -- -0.19052 Alpha virt. eigenvalues -- -0.00462 0.01543 0.08100 0.10931 0.11268 Alpha virt. eigenvalues -- 0.11965 0.13058 0.13383 0.14567 0.15451 Alpha virt. eigenvalues -- 0.16965 0.17165 0.17519 0.18002 0.19723 Alpha virt. eigenvalues -- 0.20300 0.21251 0.24290 0.24318 0.24789 Alpha virt. eigenvalues -- 0.30577 0.31743 0.32867 0.37585 0.43552 Alpha virt. eigenvalues -- 0.47078 0.48268 0.48732 0.50574 0.53041 Alpha virt. eigenvalues -- 0.53410 0.54682 0.57017 0.57365 0.58249 Alpha virt. eigenvalues -- 0.58292 0.60597 0.62645 0.64668 0.65172 Alpha virt. eigenvalues -- 0.68028 0.69177 0.72548 0.73815 0.74709 Alpha virt. eigenvalues -- 0.76305 0.80486 0.81302 0.82474 0.83567 Alpha virt. eigenvalues -- 0.84782 0.84912 0.85912 0.86661 0.88231 Alpha virt. eigenvalues -- 0.88805 0.89108 0.89725 0.90402 0.91950 Alpha virt. eigenvalues -- 0.95056 0.96227 0.97337 0.98560 1.01134 Alpha virt. eigenvalues -- 1.05343 1.07613 1.12041 1.12968 1.14032 Alpha virt. eigenvalues -- 1.14811 1.19961 1.20299 1.25152 1.28996 Alpha virt. eigenvalues -- 1.31431 1.32933 1.39991 1.41503 1.44139 Alpha virt. eigenvalues -- 1.46297 1.48672 1.53313 1.56388 1.58415 Alpha virt. eigenvalues -- 1.62899 1.64403 1.67983 1.73244 1.74685 Alpha virt. eigenvalues -- 1.75980 1.79217 1.85799 1.87088 1.89382 Alpha virt. eigenvalues -- 1.89863 1.94416 1.96129 1.96314 1.98887 Alpha virt. eigenvalues -- 2.01317 2.01546 2.02323 2.05927 2.07782 Alpha virt. eigenvalues -- 2.09879 2.11356 2.18121 2.18370 2.23785 Alpha virt. eigenvalues -- 2.26189 2.27825 2.27962 2.31628 2.31862 Alpha virt. eigenvalues -- 2.37240 2.41459 2.44861 2.45989 2.46406 Alpha virt. eigenvalues -- 2.48232 2.51088 2.55040 2.59077 2.63366 Alpha virt. eigenvalues -- 2.64875 2.67413 2.69191 2.70152 2.75477 Alpha virt. eigenvalues -- 2.76757 2.80345 2.88869 2.89676 2.94339 Alpha virt. eigenvalues -- 3.13276 3.13758 4.01186 4.12432 4.12773 Alpha virt. eigenvalues -- 4.22311 4.28837 4.36076 4.37990 4.44862 Alpha virt. eigenvalues -- 4.50900 4.60325 4.87095 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16815 -19.16814 -10.28602 -10.23738 -10.23677 1 1 C 1S -0.00002 0.00002 -0.00001 -0.00016 0.00014 2 2S -0.00006 0.00005 -0.00003 -0.00021 0.00032 3 2PX 0.00003 -0.00006 0.00004 0.00009 -0.00005 4 2PY 0.00001 -0.00001 -0.00001 -0.00005 -0.00003 5 2PZ 0.00001 -0.00003 -0.00004 0.00014 -0.00014 6 3S 0.00082 -0.00052 0.00056 0.00021 -0.00042 7 3PX -0.00007 0.00007 -0.00004 -0.00015 0.00041 8 3PY 0.00024 -0.00016 -0.00012 0.00018 -0.00110 9 3PZ -0.00025 0.00022 -0.00013 -0.00010 -0.00054 10 4XX -0.00005 0.00007 -0.00003 -0.00015 0.00015 11 4YY -0.00002 0.00005 -0.00001 -0.00013 0.00013 12 4ZZ -0.00002 0.00003 0.00000 -0.00014 0.00013 13 4XY -0.00002 0.00000 0.00001 -0.00004 0.00008 14 4XZ 0.00000 0.00002 -0.00002 0.00003 -0.00002 15 4YZ -0.00001 0.00001 0.00000 0.00004 0.00001 16 2 C 1S 0.00003 0.00000 -0.00001 -0.00016 -0.00014 17 2S 0.00008 -0.00002 -0.00003 -0.00021 -0.00032 18 2PX -0.00007 -0.00001 0.00004 0.00009 0.00005 19 2PY 0.00001 0.00000 0.00001 0.00005 -0.00002 20 2PZ -0.00002 -0.00001 -0.00004 0.00014 0.00014 21 3S -0.00090 0.00035 0.00056 0.00021 0.00042 22 3PX 0.00010 -0.00002 -0.00004 -0.00015 -0.00041 23 3PY 0.00027 -0.00010 0.00012 -0.00017 -0.00110 24 3PZ 0.00033 -0.00006 -0.00013 -0.00011 0.00054 25 4XX 0.00009 0.00001 -0.00003 -0.00015 -0.00015 26 4YY 0.00005 0.00001 -0.00001 -0.00013 -0.00013 27 4ZZ 0.00004 0.00000 0.00000 -0.00014 -0.00013 28 4XY -0.00001 0.00001 -0.00001 0.00004 0.00008 29 4XZ 0.00002 0.00001 -0.00002 0.00003 0.00002 30 4YZ -0.00001 0.00000 0.00000 -0.00004 0.00000 31 3 C 1S -0.00002 -0.00001 0.00003 -0.00009 -0.00025 32 2S -0.00013 -0.00003 0.00008 -0.00039 -0.00093 33 2PX -0.00004 -0.00002 -0.00004 0.00006 0.00005 34 2PY 0.00000 0.00001 -0.00004 0.00007 0.00013 35 2PZ 0.00003 0.00002 0.00002 -0.00002 -0.00005 36 3S 0.00103 0.00010 -0.00054 0.00141 0.00418 37 3PX 0.00010 0.00011 0.00018 -0.00077 -0.00117 38 3PY -0.00042 -0.00002 0.00038 -0.00027 -0.00133 39 3PZ -0.00026 -0.00019 -0.00029 -0.00005 0.00027 40 4XX 0.00003 0.00000 0.00004 -0.00002 -0.00012 41 4YY -0.00001 -0.00001 0.00003 -0.00018 -0.00028 42 4ZZ 0.00000 0.00000 0.00002 -0.00010 -0.00022 43 4XY -0.00001 -0.00001 -0.00002 0.00008 0.00014 44 4XZ -0.00001 0.00000 0.00002 0.00008 0.00009 45 4YZ 0.00002 0.00002 0.00002 0.00000 0.00001 46 4 C 1S 0.00001 -0.00002 0.00003 -0.00009 0.00025 47 2S 0.00005 -0.00013 0.00008 -0.00040 0.00093 48 2PX 0.00001 -0.00005 -0.00004 0.00006 -0.00005 49 2PY -0.00001 -0.00001 0.00004 -0.00007 0.00013 50 2PZ 0.00000 0.00003 0.00002 -0.00002 0.00005 51 3S -0.00053 0.00089 -0.00054 0.00144 -0.00417 52 3PX 0.00003 0.00014 0.00018 -0.00078 0.00116 53 3PY -0.00024 0.00035 -0.00038 0.00028 -0.00133 54 3PZ 0.00001 -0.00032 -0.00029 -0.00005 -0.00027 55 4XX -0.00002 0.00003 0.00004 -0.00002 0.00012 56 4YY -0.00001 -0.00001 0.00003 -0.00018 0.00028 57 4ZZ 0.00000 0.00000 0.00002 -0.00010 0.00022 58 4XY 0.00000 0.00001 0.00002 -0.00008 0.00014 59 4XZ 0.00001 -0.00001 0.00002 0.00008 -0.00009 60 4YZ 0.00000 -0.00002 -0.00002 0.00000 0.00001 61 5 H 1S -0.00003 0.00003 -0.00003 0.00005 0.00002 62 2S 0.00004 -0.00004 -0.00005 -0.00014 0.00013 63 6 H 1S 0.00004 0.00000 -0.00003 0.00005 -0.00002 64 2S -0.00006 0.00001 -0.00005 -0.00014 -0.00013 65 7 H 1S 0.00000 0.00000 0.00000 -0.00007 -0.00009 66 2S 0.00007 0.00001 -0.00012 -0.00010 -0.00006 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0.00166 12 4ZZ 0.00313 13 4XY 0.00646 14 4XZ 0.00532 15 4YZ 0.01200 16 2 C 1S 1.99196 17 2S 0.70788 18 2PX 0.60694 19 2PY 0.74878 20 2PZ 0.72130 21 3S 0.49774 22 3PX 0.40282 23 3PY 0.20003 24 3PZ 0.21531 25 4XX -0.01975 26 4YY 0.00166 27 4ZZ 0.00312 28 4XY 0.00646 29 4XZ 0.00532 30 4YZ 0.01200 31 3 C 1S 1.99262 32 2S 0.70375 33 2PX 0.60222 34 2PY 0.72573 35 2PZ 0.69722 36 3S 0.58677 37 3PX 0.33978 38 3PY 0.24541 39 3PZ 0.24613 40 4XX -0.01607 41 4YY 0.01166 42 4ZZ -0.00553 43 4XY 0.00345 44 4XZ 0.00783 45 4YZ 0.00693 46 4 C 1S 1.99262 47 2S 0.70375 48 2PX 0.60229 49 2PY 0.72574 50 2PZ 0.69714 51 3S 0.58679 52 3PX 0.33965 53 3PY 0.24544 54 3PZ 0.24621 55 4XX -0.01606 56 4YY 0.01166 57 4ZZ -0.00554 58 4XY 0.00345 59 4XZ 0.00783 60 4YZ 0.00693 61 5 H 1S 0.53326 62 2S 0.34344 63 6 H 1S 0.53326 64 2S 0.34344 65 7 H 1S 0.53316 66 2S 0.34212 67 8 H 1S 0.53316 68 2S 0.34211 69 9 C 1S 1.99194 70 2S 0.71161 71 2PX 0.67631 72 2PY 0.53364 73 2PZ 0.77483 74 3S 0.44898 75 3PX 0.18879 76 3PY 0.10122 77 3PZ 0.28846 78 4XX 0.00761 79 4YY 0.00402 80 4ZZ 0.01050 81 4XY 0.02513 82 4XZ 0.01633 83 4YZ 0.01270 84 10 C 1S 1.99220 85 2S 0.70368 86 2PX 0.60644 87 2PY 0.75458 88 2PZ 0.64391 89 3S 0.48906 90 3PX 0.27376 91 3PY 0.17608 92 3PZ 0.24776 93 4XX -0.00674 94 4YY 0.00492 95 4ZZ -0.00147 96 4XY 0.01211 97 4XZ 0.01183 98 4YZ 0.01347 99 11 C 1S 1.99220 100 2S 0.70368 101 2PX 0.60645 102 2PY 0.75457 103 2PZ 0.64391 104 3S 0.48907 105 3PX 0.27372 106 3PY 0.17607 107 3PZ 0.24781 108 4XX -0.00673 109 4YY 0.00492 110 4ZZ -0.00147 111 4XY 0.01212 112 4XZ 0.01183 113 4YZ 0.01347 114 12 H 1S 0.54065 115 2S 0.33334 116 13 H 1S 0.52886 117 2S 0.31107 118 14 H 1S 0.52886 119 2S 0.31107 120 15 H 1S 0.54104 121 2S 0.30637 122 16 O 1S 1.99235 123 2S 0.89848 124 2PX 0.90460 125 2PY 0.96624 126 2PZ 1.04405 127 3S 1.01130 128 3PX 0.48631 129 3PY 0.56109 130 3PZ 0.60068 131 4XX 0.00299 132 4YY -0.00142 133 4ZZ -0.00756 134 4XY 0.00877 135 4XZ 0.00462 136 4YZ 0.00584 137 17 O 1S 1.99235 138 2S 0.89849 139 2PX 0.90462 140 2PY 0.96625 141 2PZ 1.04400 142 3S 1.01131 143 3PX 0.48634 144 3PY 0.56110 145 3PZ 0.60065 146 4XX 0.00298 147 4YY -0.00142 148 4ZZ -0.00756 149 4XY 0.00877 150 4XZ 0.00462 151 4YZ 0.00584 152 18 C 1S 1.99218 153 2S 0.68146 154 2PX 0.70886 155 2PY 0.68425 156 2PZ 0.71025 157 3S 0.58577 158 3PX 0.31162 159 3PY 0.27243 160 3PZ 0.30474 161 4XX 0.00442 162 4YY -0.00230 163 4ZZ 0.00462 164 4XY 0.00713 165 4XZ 0.00536 166 4YZ 0.00752 167 19 H 1S 0.52925 168 2S 0.32171 169 20 H 1S 0.53342 170 2S 0.33923 171 21 C 1S 1.99218 172 2S 0.68146 173 2PX 0.70887 174 2PY 0.68424 175 2PZ 0.71023 176 3S 0.58576 177 3PX 0.31163 178 3PY 0.27241 179 3PZ 0.30475 180 4XX 0.00442 181 4YY -0.00230 182 4ZZ 0.00462 183 4XY 0.00714 184 4XZ 0.00535 185 4YZ 0.00751 186 22 H 1S 0.53342 187 2S 0.33924 188 23 H 1S 0.52925 189 2S 0.32173 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.863785 0.513828 -0.040448 0.567552 0.366955 -0.050070 2 C 0.513828 4.863685 0.567591 -0.040456 -0.050069 0.366952 3 C -0.040448 0.567591 4.996710 -0.023077 0.005862 -0.049074 4 C 0.567552 -0.040456 -0.023077 4.996769 -0.049077 0.005863 5 H 0.366955 -0.050069 0.005862 -0.049077 0.612031 -0.007056 6 H -0.050070 0.366952 -0.049074 0.005863 -0.007056 0.612033 7 H 0.007059 -0.038389 0.361727 0.000197 -0.000146 -0.007912 8 H -0.038391 0.007059 0.000197 0.361730 -0.007911 -0.000146 9 C 0.002094 0.002092 0.001061 0.001062 0.000109 0.000109 10 C -0.027141 -0.014275 0.108666 -0.005095 0.000247 0.000046 11 C -0.014277 -0.027130 -0.005098 0.108668 0.000047 0.000247 12 H 0.000173 0.000173 -0.000104 -0.000104 0.000002 0.000002 13 H 0.001156 -0.000242 -0.025386 0.001566 0.000012 -0.000105 14 H -0.000241 0.001155 0.001566 -0.025384 -0.000105 0.000012 15 H -0.000026 -0.000027 0.000223 0.000223 0.000088 0.000087 16 O 0.001623 0.002491 -0.000062 -0.020447 0.000455 -0.000013 17 O 0.002498 0.001626 -0.020435 -0.000064 -0.000013 0.000455 18 C -0.024797 -0.030110 -0.035097 0.371228 0.005622 -0.000116 19 H -0.005812 0.001830 0.002202 -0.034296 -0.000064 -0.000002 20 H 0.003491 0.000898 0.001632 -0.037697 -0.000185 0.000016 21 C -0.030125 -0.024795 0.371252 -0.035083 -0.000116 0.005622 22 H 0.000900 0.003487 -0.037720 0.001625 0.000016 -0.000185 23 H 0.001824 -0.005800 -0.034284 0.002209 -0.000002 -0.000064 7 8 9 10 11 12 1 C 0.007059 -0.038391 0.002094 -0.027141 -0.014277 0.000173 2 C -0.038389 0.007059 0.002092 -0.014275 -0.027130 0.000173 3 C 0.361727 0.000197 0.001061 0.108666 -0.005098 -0.000104 4 C 0.000197 0.361730 0.001062 -0.005095 0.108668 -0.000104 5 H -0.000146 -0.007911 0.000109 0.000247 0.000047 0.000002 6 H -0.007912 -0.000146 0.000109 0.000046 0.000247 0.000002 7 H 0.610162 -0.000003 -0.000074 -0.008922 0.000944 0.000000 8 H -0.000003 0.610149 -0.000074 0.000945 -0.008927 0.000000 9 C -0.000074 -0.000074 4.653406 -0.062515 -0.062516 0.344921 10 C -0.008922 0.000945 -0.062515 4.925823 0.511391 0.005052 11 C 0.000944 -0.008927 -0.062516 0.511391 4.925838 0.005055 12 H 0.000000 0.000000 0.344921 0.005052 0.005055 0.685963 13 H 0.000008 -0.000045 0.005511 0.363410 -0.045556 0.000722 14 H -0.000045 0.000006 0.005511 -0.045547 0.363411 0.000721 15 H 0.000003 0.000003 0.370049 0.005088 0.005085 -0.067642 16 O -0.000014 0.000695 0.265678 -0.040900 0.232651 -0.050481 17 O 0.000693 -0.000014 0.265665 0.232648 -0.040897 -0.050470 18 C 0.005215 -0.053190 0.000003 -0.008676 -0.016337 0.000003 19 H -0.000109 -0.000539 0.000000 0.000388 0.002106 0.000000 20 H -0.000165 -0.001215 -0.000011 0.000463 -0.005283 0.000001 21 C -0.053195 0.005215 0.000003 -0.016323 -0.008676 0.000003 22 H -0.001207 -0.000165 -0.000011 -0.005294 0.000464 0.000001 23 H -0.000545 -0.000109 0.000000 0.002106 0.000388 0.000000 13 14 15 16 17 18 1 C 0.001156 -0.000241 -0.000026 0.001623 0.002498 -0.024797 2 C -0.000242 0.001155 -0.000027 0.002491 0.001626 -0.030110 3 C -0.025386 0.001566 0.000223 -0.000062 -0.020435 -0.035097 4 C 0.001566 -0.025384 0.000223 -0.020447 -0.000064 0.371228 5 H 0.000012 -0.000105 0.000088 0.000455 -0.000013 0.005622 6 H -0.000105 0.000012 0.000087 -0.000013 0.000455 -0.000116 7 H 0.000008 -0.000045 0.000003 -0.000014 0.000693 0.005215 8 H -0.000045 0.000006 0.000003 0.000695 -0.000014 -0.053190 9 C 0.005511 0.005511 0.370049 0.265678 0.265665 0.000003 10 C 0.363410 -0.045547 0.005088 -0.040900 0.232648 -0.008676 11 C -0.045556 0.363411 0.005085 0.232651 -0.040897 -0.016337 12 H 0.000722 0.000721 -0.067642 -0.050481 -0.050470 0.000003 13 H 0.566951 -0.000241 -0.000316 0.002094 -0.034865 0.000178 14 H -0.000241 0.566951 -0.000316 -0.034868 0.002095 -0.002060 15 H -0.000316 -0.000316 0.603057 -0.034078 -0.034077 -0.000003 16 O 0.002094 -0.034868 -0.034078 8.198878 -0.046019 0.000368 17 O -0.034865 0.002095 -0.034077 -0.046019 8.198864 0.000172 18 C 0.000178 -0.002060 -0.000003 0.000368 0.000172 5.075075 19 H 0.000014 -0.000275 0.000000 -0.000024 -0.000001 0.368645 20 H -0.000509 0.007906 -0.000001 0.000142 -0.000004 0.356920 21 C -0.002072 0.000176 -0.000003 0.000171 0.000366 0.329145 22 H 0.007920 -0.000512 -0.000001 -0.000004 0.000142 -0.028741 23 H -0.000275 0.000014 0.000000 -0.000001 -0.000024 -0.035151 19 20 21 22 23 1 C -0.005812 0.003491 -0.030125 0.000900 0.001824 2 C 0.001830 0.000898 -0.024795 0.003487 -0.005800 3 C 0.002202 0.001632 0.371252 -0.037720 -0.034284 4 C -0.034296 -0.037697 -0.035083 0.001625 0.002209 5 H -0.000064 -0.000185 -0.000116 0.000016 -0.000002 6 H -0.000002 0.000016 0.005622 -0.000185 -0.000064 7 H -0.000109 -0.000165 -0.053195 -0.001207 -0.000545 8 H -0.000539 -0.001215 0.005215 -0.000165 -0.000109 9 C 0.000000 -0.000011 0.000003 -0.000011 0.000000 10 C 0.000388 0.000463 -0.016323 -0.005294 0.002106 11 C 0.002106 -0.005283 -0.008676 0.000464 0.000388 12 H 0.000000 0.000001 0.000003 0.000001 0.000000 13 H 0.000014 -0.000509 -0.002072 0.007920 -0.000275 14 H -0.000275 0.007906 0.000176 -0.000512 0.000014 15 H 0.000000 -0.000001 -0.000003 -0.000001 0.000000 16 O -0.000024 0.000142 0.000171 -0.000004 -0.000001 17 O -0.000001 -0.000004 0.000366 0.000142 -0.000024 18 C 0.368645 0.356920 0.329145 -0.028741 -0.035151 19 H 0.601468 -0.043445 -0.035156 0.004714 -0.010679 20 H -0.043445 0.625218 -0.028746 -0.011486 0.004708 21 C -0.035156 -0.028746 5.075091 0.356899 0.368640 22 H 0.004714 -0.011486 0.356899 0.625275 -0.043455 23 H -0.010679 0.004708 0.368640 -0.043455 0.601475 Mulliken charges: 1 1 C -0.101608 2 C -0.101575 3 C -0.147903 4 C -0.147911 5 H 0.123299 6 H 0.123300 7 H 0.124719 8 H 0.124731 9 C 0.207922 10 C 0.078416 11 C 0.078401 12 H 0.126011 13 H 0.160070 14 H 0.160067 15 H 0.152582 16 O -0.478335 17 O -0.478340 18 C -0.278297 19 H 0.149035 20 H 0.127352 21 C -0.278296 22 H 0.127339 23 H 0.149021 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021691 2 C 0.021726 3 C -0.023184 4 C -0.023180 9 C 0.486515 10 C 0.238486 11 C 0.238468 16 O -0.478335 17 O -0.478340 18 C -0.001911 21 C -0.001935 APT charges: 1 1 C -0.068115 2 C -0.067987 3 C 0.096337 4 C 0.096385 5 H 0.007987 6 H 0.007989 7 H -0.023356 8 H -0.023333 9 C 0.812945 10 C 0.311539 11 C 0.311529 12 H -0.128397 13 H 0.010267 14 H 0.010297 15 H -0.052734 16 O -0.647139 17 O -0.647131 18 C 0.094283 19 H -0.051920 20 H -0.045905 21 C 0.094287 22 H -0.045919 23 H -0.051908 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.060128 2 C -0.059999 3 C 0.072980 4 C 0.073052 9 C 0.631814 10 C 0.321806 11 C 0.321826 16 O -0.647139 17 O -0.647131 18 C -0.003541 21 C -0.003541 Electronic spatial extent (au): = 1485.1763 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1277 Y= 0.0000 Z= -1.0841 Tot= 1.0916 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5572 YY= -66.3029 ZZ= -62.1438 XY= -0.0001 XZ= -2.8239 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4441 YY= -2.3016 ZZ= 1.8575 XY= -0.0001 XZ= -2.8239 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -28.7717 YYY= 0.0014 ZZZ= -0.9020 XYY= 4.0794 XXY= 0.0004 XXZ= 0.4494 XZZ= -11.0204 YZZ= 0.0006 YYZ= -2.8066 XYZ= 0.0013 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.9072 YYYY= -453.5189 ZZZZ= -374.8207 XXXY= -0.0006 XXXZ= -18.8624 YYYX= 0.0041 YYYZ= 0.0014 ZZZX= -10.3954 ZZZY= 0.0070 XXYY= -281.2239 XXZZ= -255.2289 YYZZ= -134.5008 XXYZ= -0.0060 YYXZ= -1.1862 ZZXY= -0.0006 N-N= 6.491444428596D+02 E-N=-2.463396663471D+03 KE= 4.958692783872D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.168150 29.026245 2 O -19.168142 29.026374 3 O -10.286019 15.888299 4 O -10.237377 15.880866 5 O -10.236770 15.892190 6 O -10.185785 15.881678 7 O -10.185615 15.887771 8 O -10.184998 15.891208 9 O -10.184983 15.885204 10 O -10.169179 15.876564 11 O -10.168689 15.886139 12 O -1.102111 2.290463 13 O -1.006404 2.783781 14 O -0.830583 1.393776 15 O -0.761097 1.732924 16 O -0.735992 1.473513 17 O -0.729960 1.511910 18 O -0.641462 1.871425 19 O -0.607848 1.695942 20 O -0.606735 1.505939 21 O -0.585295 1.405901 22 O -0.528809 1.344199 23 O -0.500670 1.235674 24 O -0.494694 0.988518 25 O -0.470844 1.372457 26 O -0.453093 1.129698 27 O -0.451444 1.558061 28 O -0.439883 1.455831 29 O -0.408474 1.373777 30 O -0.397520 1.222883 31 O -0.388483 1.335131 32 O -0.379528 1.738178 33 O -0.362684 1.577506 34 O -0.351211 2.030028 35 O -0.345825 1.372118 36 O -0.328494 2.080064 37 O -0.322522 1.474881 38 O -0.317248 1.376127 39 O -0.274650 1.485705 40 O -0.196483 1.364430 41 O -0.190519 1.731258 42 V -0.004622 1.485912 43 V 0.015430 1.609508 44 V 0.081001 0.915251 45 V 0.109307 1.687686 46 V 0.112676 1.183802 47 V 0.119655 0.934094 48 V 0.130576 1.027776 49 V 0.133831 1.168501 50 V 0.145668 1.769719 51 V 0.154505 1.476334 52 V 0.169647 1.340541 53 V 0.171649 1.166101 54 V 0.175193 1.480566 55 V 0.180018 1.673888 56 V 0.197233 1.280018 57 V 0.202998 1.210223 58 V 0.212512 2.247414 59 V 0.242897 1.377443 60 V 0.243184 1.426301 61 V 0.247893 1.298393 62 V 0.305767 1.659868 63 V 0.317432 1.461573 64 V 0.328668 1.784498 65 V 0.375847 2.420472 66 V 0.435524 1.974852 67 V 0.470781 1.836073 68 V 0.482680 1.849488 69 V 0.487322 1.723712 70 V 0.505736 1.943672 71 V 0.530410 2.088661 72 V 0.534103 2.109174 73 V 0.546824 2.682780 74 V 0.570174 2.010577 75 V 0.573646 2.105202 76 V 0.582495 1.893225 77 V 0.582919 2.332812 78 V 0.605968 2.037500 79 V 0.626452 1.941507 80 V 0.646684 2.544739 81 V 0.651716 2.585719 82 V 0.680280 2.396440 83 V 0.691769 2.207409 84 V 0.725479 2.419998 85 V 0.738150 2.502920 86 V 0.747086 2.102201 87 V 0.763054 2.595440 88 V 0.804861 2.689977 89 V 0.813017 2.493249 90 V 0.824741 2.636320 91 V 0.835673 2.550301 92 V 0.847821 2.543985 93 V 0.849116 2.717435 94 V 0.859124 2.467523 95 V 0.866605 2.758914 96 V 0.882307 2.477197 97 V 0.888053 2.763374 98 V 0.891083 2.716583 99 V 0.897254 2.421017 100 V 0.904021 2.640355 101 V 0.919496 2.645898 102 V 0.950558 2.581722 103 V 0.962272 2.723149 104 V 0.973372 2.502570 105 V 0.985602 2.702060 106 V 1.011344 2.626724 107 V 1.053430 2.444097 108 V 1.076128 2.863402 109 V 1.120415 2.670332 110 V 1.129676 2.448713 111 V 1.140315 2.491348 112 V 1.148113 2.912372 113 V 1.199606 2.731374 114 V 1.202988 2.410203 115 V 1.251522 2.443002 116 V 1.289957 2.614793 117 V 1.314312 3.088091 118 V 1.329327 2.513741 119 V 1.399912 2.550930 120 V 1.415029 2.593766 121 V 1.441391 2.613829 122 V 1.462970 2.614746 123 V 1.486725 2.665719 124 V 1.533133 2.751259 125 V 1.563883 2.815482 126 V 1.584152 2.784696 127 V 1.628989 2.826448 128 V 1.644033 2.794681 129 V 1.679830 2.875041 130 V 1.732438 2.883918 131 V 1.746846 2.873360 132 V 1.759797 3.108714 133 V 1.792169 3.008145 134 V 1.857992 3.081143 135 V 1.870884 3.167634 136 V 1.893824 3.375183 137 V 1.898629 3.266000 138 V 1.944165 3.272823 139 V 1.961286 3.454045 140 V 1.963137 3.440015 141 V 1.988867 3.731184 142 V 2.013173 3.677522 143 V 2.015459 3.676435 144 V 2.023233 3.500478 145 V 2.059273 3.569045 146 V 2.077819 3.498430 147 V 2.098789 3.469683 148 V 2.113557 3.535480 149 V 2.181209 3.674487 150 V 2.183700 3.631507 151 V 2.237849 3.551359 152 V 2.261894 3.625834 153 V 2.278247 3.581004 154 V 2.279624 3.533968 155 V 2.316282 3.724480 156 V 2.318619 3.591511 157 V 2.372399 3.754120 158 V 2.414592 3.847209 159 V 2.448608 3.809411 160 V 2.459890 3.794911 161 V 2.464060 3.874383 162 V 2.482324 3.840145 163 V 2.510884 4.035252 164 V 2.550396 3.953437 165 V 2.590769 4.382815 166 V 2.633658 4.414841 167 V 2.648746 4.252936 168 V 2.674126 4.230531 169 V 2.691910 4.389543 170 V 2.701516 4.314792 171 V 2.754767 4.306873 172 V 2.767570 4.287557 173 V 2.803453 4.638554 174 V 2.888692 4.501872 175 V 2.896759 4.660100 176 V 2.943395 4.756902 177 V 3.132755 4.935498 178 V 3.137585 4.878424 179 V 4.011857 10.923815 180 V 4.124325 10.774074 181 V 4.127728 10.127421 182 V 4.223112 10.317884 183 V 4.288368 10.231851 184 V 4.360760 10.435618 185 V 4.379900 10.329697 186 V 4.448622 10.394583 187 V 4.509000 10.502713 188 V 4.603250 10.567459 189 V 4.870951 11.529650 Total kinetic energy from orbitals= 4.958692783872D+02 Exact polarizability: 113.355 0.003 96.187 1.770 -0.001 95.221 Approx polarizability: 162.474 0.009 176.001 16.889 -0.004 166.125 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 --- -520.8913 -6.3934 -4.6927 -4.5556 0.0010 0.0010 Low frequencies --- 0.0013 65.8912 111.1668 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 12.1839572 6.7629595 5.4506609 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 -- -520.8913 65.8806 111.1661 Red. masses -- 7.0573 3.4205 2.2875 Frc consts -- 1.1282 0.0087 0.0167 IR Inten -- 0.5112 0.3412 1.2861 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 -0.03 0.08 -0.09 -0.01 -0.07 0.00 -0.02 2 6 0.01 0.06 -0.03 -0.08 -0.09 0.01 -0.07 0.00 -0.02 3 6 0.28 0.09 0.21 -0.12 -0.04 0.03 -0.03 0.00 -0.01 4 6 0.28 -0.09 0.21 0.12 -0.04 -0.03 -0.03 0.00 -0.01 5 1 -0.20 0.00 -0.10 0.16 -0.15 -0.02 -0.11 0.00 -0.04 6 1 -0.20 0.00 -0.10 -0.16 -0.15 0.02 -0.11 0.00 -0.04 7 1 0.13 0.06 0.10 -0.21 -0.05 0.05 -0.03 0.00 -0.02 8 1 0.13 -0.06 0.10 0.21 -0.05 -0.05 -0.03 0.00 -0.02 9 6 -0.02 0.00 0.02 0.00 0.11 0.00 0.13 0.00 0.24 10 6 -0.28 -0.10 -0.23 0.03 -0.08 -0.07 0.00 0.00 -0.06 11 6 -0.28 0.10 -0.23 -0.03 -0.08 0.07 0.00 0.00 -0.06 12 1 -0.01 0.00 -0.01 0.00 0.03 0.00 -0.13 0.00 0.62 13 1 0.21 0.16 0.19 0.08 -0.19 -0.14 0.00 0.00 -0.06 14 1 0.21 -0.16 0.19 -0.08 -0.19 0.14 0.00 0.00 -0.06 15 1 -0.03 0.00 0.01 0.00 0.26 0.00 0.55 0.00 0.35 16 8 -0.01 0.00 0.02 -0.01 0.06 0.17 0.00 -0.01 -0.08 17 8 -0.01 0.00 0.02 0.01 0.06 -0.17 0.00 0.01 -0.08 18 6 0.00 0.00 0.01 -0.02 0.07 -0.11 0.02 0.00 0.04 19 1 0.06 0.02 -0.15 0.01 0.00 -0.33 0.01 0.00 0.08 20 1 -0.11 -0.01 0.03 -0.20 0.21 -0.13 0.06 0.00 0.03 21 6 0.00 0.00 0.01 0.02 0.07 0.11 0.02 0.00 0.04 22 1 -0.11 0.01 0.03 0.20 0.21 0.13 0.06 0.00 0.03 23 1 0.06 -0.02 -0.15 -0.01 0.01 0.33 0.01 0.00 0.08 4 5 6 A A A Frequencies -- 131.8558 162.6279 167.6542 Red. masses -- 4.4027 2.6032 4.6566 Frc consts -- 0.0451 0.0406 0.0771 IR Inten -- 0.0283 0.0366 1.0855 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.04 -0.04 -0.04 -0.09 -0.03 0.22 0.00 0.13 2 6 0.08 0.04 0.04 0.03 -0.09 0.03 0.22 0.00 0.13 3 6 0.24 0.10 0.12 0.03 -0.02 0.06 0.03 0.00 0.08 4 6 -0.24 0.10 -0.12 -0.03 -0.02 -0.06 0.03 0.00 0.08 5 1 -0.13 0.04 -0.07 -0.09 -0.10 -0.07 0.37 0.00 0.21 6 1 0.13 0.04 0.07 0.09 -0.10 0.07 0.37 0.00 0.21 7 1 0.32 0.11 0.16 0.05 -0.02 0.13 0.03 0.00 0.10 8 1 -0.32 0.11 -0.16 -0.05 -0.02 -0.13 0.03 0.00 0.10 9 6 0.00 -0.08 0.00 0.00 0.01 0.00 -0.06 0.00 0.01 10 6 -0.07 -0.05 -0.07 -0.04 0.04 -0.03 0.03 0.00 0.05 11 6 0.07 -0.05 0.07 0.04 0.04 0.03 0.03 0.00 0.05 12 1 0.00 -0.17 0.00 0.00 -0.11 0.00 -0.23 0.00 0.26 13 1 0.00 -0.04 -0.03 0.00 0.04 -0.01 0.13 -0.02 0.07 14 1 0.00 -0.04 0.03 -0.01 0.04 0.01 0.13 0.02 0.07 15 1 0.00 0.00 0.00 0.00 0.09 0.00 0.20 0.00 0.08 16 8 0.06 -0.05 0.10 0.09 0.05 0.12 -0.14 -0.02 -0.20 17 8 -0.06 -0.05 -0.10 -0.09 0.05 -0.12 -0.14 0.02 -0.20 18 6 -0.14 0.02 -0.08 0.11 0.01 0.09 -0.08 0.00 -0.03 19 1 -0.20 -0.18 -0.12 0.10 0.18 0.39 -0.05 0.00 -0.14 20 1 -0.22 0.16 -0.11 0.40 -0.13 0.09 -0.18 0.00 -0.01 21 6 0.14 0.02 0.08 -0.11 0.01 -0.09 -0.08 0.00 -0.03 22 1 0.22 0.16 0.11 -0.40 -0.13 -0.09 -0.18 0.00 -0.01 23 1 0.20 -0.18 0.12 -0.09 0.18 -0.39 -0.05 0.00 -0.14 7 8 9 A A A Frequencies -- 232.5556 264.5650 391.1424 Red. masses -- 4.1719 4.1078 3.2719 Frc consts -- 0.1329 0.1694 0.2949 IR Inten -- 0.0750 0.7801 3.5610 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.01 0.03 -0.05 -0.01 0.08 0.16 -0.01 0.05 2 6 -0.05 0.01 -0.03 -0.05 0.01 0.08 0.16 0.01 0.05 3 6 -0.07 -0.06 -0.07 -0.05 0.01 0.09 -0.14 -0.01 -0.04 4 6 0.07 -0.06 0.07 -0.05 -0.01 0.09 -0.14 0.01 -0.04 5 1 0.08 0.02 0.06 -0.01 -0.01 0.10 0.33 0.02 0.16 6 1 -0.08 0.02 -0.06 -0.01 0.01 0.10 0.33 -0.02 0.16 7 1 -0.01 -0.05 -0.13 -0.06 0.01 0.11 -0.25 -0.03 -0.08 8 1 0.01 -0.05 0.13 -0.06 -0.01 0.11 -0.25 0.03 -0.08 9 6 0.00 -0.10 0.00 0.15 0.00 -0.03 0.03 0.00 -0.01 10 6 -0.08 0.18 0.03 0.08 -0.01 -0.07 -0.11 0.00 -0.17 11 6 0.08 0.18 -0.03 0.08 0.01 -0.07 -0.11 0.00 -0.17 12 1 0.00 -0.27 0.00 0.18 0.00 -0.08 0.08 0.00 -0.07 13 1 -0.15 0.25 0.05 0.13 0.03 -0.02 -0.16 0.03 -0.17 14 1 0.15 0.25 -0.05 0.13 -0.03 -0.02 -0.16 -0.03 -0.17 15 1 0.00 -0.13 0.00 0.10 0.00 -0.05 -0.02 0.00 -0.03 16 8 0.20 0.05 0.04 0.16 0.00 0.00 0.05 0.01 0.04 17 8 -0.20 0.05 -0.04 0.16 0.00 0.00 0.05 -0.01 0.04 18 6 -0.05 -0.12 -0.06 -0.24 0.00 -0.07 -0.01 -0.01 0.10 19 1 -0.02 -0.21 -0.29 -0.18 0.01 -0.28 -0.05 0.02 0.30 20 1 -0.28 -0.05 -0.04 -0.43 0.00 -0.03 0.19 -0.01 0.06 21 6 0.05 -0.12 0.06 -0.24 0.00 -0.07 -0.01 0.01 0.10 22 1 0.28 -0.05 0.04 -0.43 0.00 -0.03 0.19 0.01 0.06 23 1 0.02 -0.21 0.29 -0.18 -0.01 -0.29 -0.05 -0.02 0.30 10 11 12 A A A Frequencies -- 527.5297 549.2842 582.5769 Red. masses -- 3.2823 5.4810 3.8360 Frc consts -- 0.5382 0.9743 0.7671 IR Inten -- 3.0240 0.0083 1.1326 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 -0.03 0.08 0.07 0.18 -0.20 0.12 0.03 0.02 2 6 -0.23 -0.03 -0.08 -0.07 0.18 0.20 -0.12 0.03 -0.02 3 6 0.09 0.02 0.05 -0.08 0.06 0.16 0.07 0.03 0.04 4 6 -0.09 0.02 -0.05 0.08 0.06 -0.16 -0.07 0.03 -0.04 5 1 0.52 -0.08 0.21 0.04 0.02 -0.31 0.28 0.00 0.09 6 1 -0.52 -0.08 -0.21 -0.04 0.02 0.31 -0.28 0.00 -0.09 7 1 -0.04 0.00 -0.02 0.09 0.07 -0.09 0.04 0.03 -0.02 8 1 0.04 0.00 0.02 -0.09 0.07 0.09 -0.04 0.03 0.02 9 6 0.00 0.02 0.00 0.00 0.03 0.00 0.00 -0.05 0.00 10 6 -0.12 0.01 -0.10 -0.01 -0.02 -0.02 0.20 -0.01 0.22 11 6 0.12 0.01 0.10 0.01 -0.02 0.02 -0.20 -0.01 -0.22 12 1 0.00 0.08 0.00 0.00 0.03 0.00 0.00 -0.06 0.00 13 1 -0.05 0.05 -0.03 -0.01 -0.04 -0.03 0.36 0.05 0.34 14 1 0.05 0.05 0.03 0.01 -0.04 0.03 -0.36 0.05 -0.34 15 1 0.00 0.01 0.00 0.00 0.03 0.00 0.00 -0.02 0.00 16 8 -0.03 0.01 -0.05 -0.02 -0.01 -0.01 0.04 -0.01 0.09 17 8 0.03 0.01 0.05 0.02 -0.01 0.01 -0.04 -0.01 -0.09 18 6 -0.01 -0.02 0.01 0.16 -0.21 -0.14 -0.03 -0.01 0.00 19 1 -0.07 -0.03 0.20 0.17 -0.13 -0.06 -0.06 -0.02 0.16 20 1 0.13 -0.05 -0.01 0.25 -0.16 -0.18 0.10 -0.03 -0.01 21 6 0.01 -0.02 -0.01 -0.16 -0.21 0.14 0.03 -0.01 0.00 22 1 -0.13 -0.05 0.01 -0.25 -0.16 0.18 -0.10 -0.03 0.01 23 1 0.07 -0.03 -0.20 -0.17 -0.13 0.06 0.06 -0.02 -0.16 13 14 15 A A A Frequencies -- 597.3775 700.9882 744.6159 Red. masses -- 5.4914 1.1696 6.5789 Frc consts -- 1.1546 0.3386 2.1491 IR Inten -- 2.4053 19.8468 1.5317 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.03 -0.22 -0.05 0.01 -0.01 0.03 0.00 0.01 2 6 0.08 0.03 -0.22 -0.05 -0.01 -0.01 0.03 0.00 0.01 3 6 -0.02 0.32 -0.01 0.01 0.04 0.01 0.00 0.01 0.00 4 6 -0.02 -0.32 -0.01 0.01 -0.04 0.01 0.00 -0.01 0.00 5 1 0.04 0.22 -0.08 0.37 -0.04 0.18 -0.20 0.05 -0.09 6 1 0.04 -0.22 -0.08 0.37 0.04 0.18 -0.20 -0.05 -0.09 7 1 -0.08 0.31 0.01 0.40 0.10 0.21 -0.17 -0.02 -0.07 8 1 -0.08 -0.31 0.01 0.40 -0.10 0.21 -0.17 0.02 -0.07 9 6 0.01 0.00 0.00 -0.02 0.00 0.00 -0.20 0.00 0.07 10 6 0.06 -0.02 0.08 0.01 0.02 -0.02 0.11 -0.03 -0.07 11 6 0.06 0.02 0.08 0.01 -0.02 -0.02 0.11 0.03 -0.07 12 1 0.00 0.00 0.01 -0.03 0.00 0.02 -0.38 0.00 0.27 13 1 0.20 -0.01 0.15 -0.25 -0.06 -0.20 -0.01 0.27 0.12 14 1 0.20 0.01 0.15 -0.25 0.06 -0.20 -0.01 -0.27 0.12 15 1 0.02 0.00 0.00 -0.01 0.00 0.01 -0.08 0.00 0.12 16 8 0.00 -0.01 -0.01 0.00 0.03 0.00 0.01 0.39 0.01 17 8 0.00 0.01 -0.01 0.00 -0.03 0.00 0.01 -0.39 0.01 18 6 -0.13 -0.05 0.14 0.00 0.01 0.00 0.00 -0.01 0.01 19 1 -0.09 0.10 0.21 0.00 0.00 0.00 0.01 -0.03 -0.06 20 1 0.08 0.04 0.05 0.00 0.02 0.00 -0.06 0.02 0.01 21 6 -0.13 0.05 0.14 0.00 -0.01 0.00 0.00 0.01 0.01 22 1 0.08 -0.04 0.05 0.00 -0.02 0.00 -0.06 -0.02 0.01 23 1 -0.09 -0.10 0.21 0.00 0.00 0.00 0.01 0.02 -0.06 16 17 18 A A A Frequencies -- 781.1915 817.5804 818.3721 Red. masses -- 1.1467 1.6028 1.5536 Frc consts -- 0.4123 0.6312 0.6130 IR Inten -- 15.4373 0.9642 26.5982 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 -0.02 -0.07 0.04 -0.08 0.01 0.00 -0.03 2 6 -0.04 0.00 -0.02 0.07 0.04 0.08 -0.01 0.00 0.03 3 6 -0.01 -0.04 -0.01 0.03 -0.06 0.02 0.01 0.00 0.01 4 6 -0.01 0.04 -0.01 -0.03 -0.06 -0.02 -0.01 0.00 -0.01 5 1 0.27 -0.08 0.09 0.28 -0.01 0.07 0.13 -0.05 0.00 6 1 0.27 0.08 0.09 -0.28 -0.01 -0.07 -0.13 -0.05 0.00 7 1 0.12 -0.02 0.03 -0.49 -0.14 -0.29 0.02 0.00 0.02 8 1 0.12 0.02 0.03 0.49 -0.14 0.29 -0.02 0.00 -0.02 9 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 10 6 -0.01 -0.02 0.00 -0.02 -0.04 0.01 0.12 0.07 -0.03 11 6 -0.01 0.02 0.00 0.02 -0.04 -0.01 -0.12 0.07 0.03 12 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.11 0.00 13 1 0.38 0.18 0.33 0.00 -0.02 0.04 -0.40 -0.20 -0.48 14 1 0.38 -0.18 0.33 -0.01 -0.02 -0.04 0.40 -0.20 0.48 15 1 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 -0.02 0.00 16 8 0.00 0.01 0.00 0.03 0.03 -0.02 0.01 -0.03 -0.01 17 8 0.00 -0.01 0.00 -0.03 0.03 0.02 -0.01 -0.03 0.01 18 6 -0.02 0.02 -0.03 -0.06 0.02 0.00 -0.04 0.00 0.01 19 1 -0.05 0.10 0.20 -0.10 0.01 0.15 -0.07 -0.02 0.11 20 1 0.19 -0.10 -0.02 0.10 0.02 -0.04 0.06 -0.02 0.00 21 6 -0.02 -0.02 -0.03 0.06 0.02 0.00 0.04 0.00 -0.01 22 1 0.19 0.10 -0.02 -0.10 0.02 0.04 -0.06 -0.02 0.00 23 1 -0.05 -0.10 0.20 0.10 0.01 -0.15 0.07 -0.02 -0.11 19 20 21 A A A Frequencies -- 837.5933 849.3866 866.8219 Red. masses -- 1.9907 1.6202 3.8480 Frc consts -- 0.8229 0.6887 1.7035 IR Inten -- 0.6363 1.7947 11.9632 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.06 0.04 0.01 -0.01 0.04 -0.01 0.03 2 6 -0.02 0.01 0.06 0.04 -0.01 -0.01 -0.04 -0.01 -0.03 3 6 -0.01 0.07 0.05 0.06 -0.06 -0.01 0.01 0.03 0.00 4 6 -0.01 -0.07 0.05 0.06 0.06 -0.01 -0.01 0.03 0.00 5 1 -0.09 0.02 0.04 -0.26 -0.01 -0.19 -0.14 0.01 -0.05 6 1 -0.09 -0.02 0.05 -0.26 0.01 -0.18 0.14 0.01 0.05 7 1 -0.17 0.06 0.12 0.23 -0.04 0.00 0.21 0.06 0.11 8 1 -0.17 -0.06 0.12 0.23 0.04 0.00 -0.21 0.06 -0.11 9 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.11 0.00 10 6 0.01 0.00 0.00 0.01 0.00 0.01 -0.01 -0.20 0.09 11 6 0.01 0.00 0.00 0.01 0.00 0.01 0.01 -0.20 -0.09 12 1 -0.01 0.00 0.00 -0.02 0.00 0.01 0.00 -0.03 0.00 13 1 -0.10 -0.06 -0.09 -0.17 -0.10 -0.15 -0.31 -0.38 -0.16 14 1 -0.10 0.06 -0.09 -0.17 0.10 -0.15 0.31 -0.38 0.16 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.26 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.15 0.13 -0.11 17 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 0.13 0.11 18 6 0.02 -0.12 -0.13 -0.11 0.08 0.02 0.01 0.00 0.01 19 1 0.04 0.18 0.22 -0.09 0.31 0.29 0.02 -0.01 -0.04 20 1 0.34 -0.41 -0.08 0.18 -0.16 0.06 -0.02 0.00 0.01 21 6 0.02 0.12 -0.13 -0.11 -0.08 0.02 -0.01 0.00 -0.01 22 1 0.34 0.41 -0.08 0.18 0.16 0.06 0.02 0.00 -0.01 23 1 0.04 -0.18 0.22 -0.09 -0.31 0.29 -0.02 -0.01 0.04 22 23 24 A A A Frequencies -- 925.8672 961.4576 961.7337 Red. masses -- 2.1421 1.2948 1.7615 Frc consts -- 1.0819 0.7052 0.9599 IR Inten -- 0.6573 0.1785 0.7974 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.04 0.05 0.06 0.02 0.01 -0.12 -0.04 0.03 2 6 0.02 0.04 -0.05 0.05 -0.02 0.01 0.12 -0.04 -0.03 3 6 0.08 -0.13 -0.03 -0.08 0.00 -0.01 -0.02 0.10 0.00 4 6 -0.08 -0.13 0.03 -0.08 0.00 -0.01 0.01 0.10 0.00 5 1 0.10 0.23 0.24 -0.31 0.09 -0.14 0.53 -0.12 0.32 6 1 -0.10 0.23 -0.24 -0.31 -0.09 -0.14 -0.53 -0.12 -0.32 7 1 0.26 -0.11 -0.08 0.40 0.08 0.35 0.05 0.11 0.11 8 1 -0.26 -0.11 0.08 0.40 -0.08 0.35 -0.04 0.11 -0.11 9 6 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.03 0.00 10 6 0.02 0.01 0.00 0.00 0.03 -0.03 0.00 -0.01 0.02 11 6 -0.02 0.01 0.00 0.00 -0.03 -0.03 0.00 -0.01 -0.02 12 1 0.00 -0.02 0.00 0.02 0.00 -0.01 0.00 0.02 0.00 13 1 -0.05 -0.03 -0.06 0.09 0.16 0.12 -0.03 0.00 0.01 14 1 0.05 -0.03 0.06 0.09 -0.16 0.12 0.03 -0.01 -0.01 15 1 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.03 0.00 16 8 0.00 0.00 0.00 -0.01 -0.01 0.01 0.01 -0.01 0.00 17 8 0.00 0.00 0.00 -0.01 0.01 0.01 -0.01 -0.01 0.00 18 6 0.10 0.04 -0.11 0.02 -0.03 -0.01 0.07 -0.04 -0.01 19 1 0.16 0.21 -0.12 -0.02 -0.15 -0.01 0.08 -0.07 -0.11 20 1 0.21 0.25 -0.21 -0.01 0.03 -0.03 -0.09 -0.06 0.03 21 6 -0.10 0.04 0.11 0.02 0.04 -0.01 -0.07 -0.04 0.01 22 1 -0.21 0.25 0.21 -0.01 -0.03 -0.03 0.09 -0.06 -0.03 23 1 -0.16 0.21 0.12 -0.02 0.15 -0.01 -0.08 -0.07 0.11 25 26 27 A A A Frequencies -- 972.1214 1008.1341 1016.8906 Red. masses -- 3.5435 1.7772 5.8219 Frc consts -- 1.9730 1.0642 3.5470 IR Inten -- 62.0305 6.3555 2.3016 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 -0.02 0.00 -0.06 0.10 0.01 -0.04 0.03 2 6 -0.02 0.02 0.02 0.00 -0.06 -0.10 0.01 0.04 0.03 3 6 0.00 -0.04 -0.01 0.06 0.08 0.02 -0.03 0.02 -0.02 4 6 0.00 -0.04 0.01 -0.06 0.08 -0.02 -0.03 -0.02 -0.02 5 1 0.01 0.02 -0.02 -0.33 0.04 -0.01 -0.08 -0.05 -0.02 6 1 -0.01 0.02 0.02 0.33 0.04 0.01 -0.08 0.05 -0.02 7 1 0.07 -0.03 0.00 -0.51 -0.01 -0.25 0.12 0.05 -0.04 8 1 -0.07 -0.03 0.00 0.51 -0.01 0.25 0.12 -0.05 -0.04 9 6 0.00 0.35 0.00 0.00 0.03 0.00 0.39 0.00 -0.14 10 6 -0.05 0.00 0.08 0.02 0.02 0.02 -0.21 -0.04 0.18 11 6 0.05 0.00 -0.08 -0.02 0.02 -0.02 -0.21 0.04 0.18 12 1 0.00 0.23 0.00 0.00 0.01 0.00 0.42 0.00 -0.20 13 1 -0.38 0.25 0.15 -0.12 -0.01 -0.07 -0.22 -0.12 0.13 14 1 0.38 0.25 -0.15 0.12 -0.01 0.07 -0.22 0.12 0.13 15 1 0.00 0.50 0.00 0.00 0.05 0.00 0.32 0.00 -0.16 16 8 0.06 -0.17 0.02 0.01 -0.02 0.00 0.00 0.18 -0.07 17 8 -0.06 -0.17 -0.02 -0.01 -0.02 0.00 0.00 -0.18 -0.07 18 6 -0.03 0.02 0.01 0.06 -0.03 -0.06 0.02 0.03 -0.01 19 1 -0.02 0.03 0.02 0.05 -0.05 -0.05 -0.01 -0.04 0.02 20 1 0.02 0.03 0.00 0.04 0.00 -0.07 0.05 0.09 -0.05 21 6 0.03 0.02 -0.01 -0.06 -0.03 0.06 0.02 -0.03 -0.01 22 1 -0.02 0.03 0.00 -0.04 0.00 0.07 0.05 -0.09 -0.05 23 1 0.02 0.03 -0.02 -0.05 -0.05 0.05 -0.01 0.04 0.02 28 29 30 A A A Frequencies -- 1024.9425 1051.8537 1072.3386 Red. masses -- 2.8539 2.0157 1.8904 Frc consts -- 1.7664 1.3140 1.2807 IR Inten -- 4.6111 5.3944 82.6061 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.12 0.13 -0.04 -0.02 0.05 -0.01 0.03 -0.01 2 6 -0.01 0.12 0.13 0.04 -0.02 -0.05 -0.01 -0.03 -0.01 3 6 -0.04 0.14 -0.04 -0.08 0.04 -0.04 0.04 0.01 0.01 4 6 -0.04 -0.14 -0.04 0.08 0.04 0.04 0.04 -0.01 0.01 5 1 -0.17 -0.11 0.07 -0.06 -0.02 0.04 0.03 0.10 0.05 6 1 -0.17 0.11 0.07 0.06 -0.02 -0.04 0.03 -0.10 0.05 7 1 0.19 0.16 -0.33 0.12 0.07 0.08 -0.13 -0.02 -0.06 8 1 0.19 -0.16 -0.33 -0.12 0.07 -0.08 -0.13 0.02 -0.06 9 6 -0.03 0.00 0.02 0.00 -0.01 0.00 0.13 0.00 -0.01 10 6 0.02 0.02 -0.03 -0.03 -0.01 0.01 0.06 0.10 -0.05 11 6 0.02 -0.02 -0.03 0.03 -0.01 -0.01 0.06 -0.10 -0.05 12 1 -0.03 0.00 0.01 0.00 0.04 0.00 0.20 0.00 -0.11 13 1 0.05 0.10 0.04 -0.01 0.01 0.03 -0.27 0.52 0.16 14 1 0.05 -0.10 0.04 0.01 0.01 -0.03 -0.27 -0.52 0.16 15 1 -0.04 0.00 0.01 0.00 0.00 0.00 -0.05 0.00 -0.05 16 8 -0.01 -0.02 0.01 -0.01 0.00 0.01 -0.09 0.00 0.03 17 8 -0.01 0.02 0.01 0.01 0.00 -0.01 -0.09 0.00 0.03 18 6 0.03 0.15 -0.05 -0.10 -0.01 -0.14 -0.01 0.01 0.01 19 1 0.04 0.18 -0.05 -0.21 0.05 0.40 0.05 0.14 -0.04 20 1 0.18 0.30 -0.14 0.40 -0.13 -0.19 -0.02 -0.05 0.04 21 6 0.03 -0.15 -0.05 0.10 -0.01 0.14 -0.01 -0.01 0.01 22 1 0.18 -0.30 -0.14 -0.40 -0.13 0.19 -0.02 0.05 0.04 23 1 0.04 -0.18 -0.05 0.21 0.05 -0.40 0.05 -0.14 -0.04 31 32 33 A A A Frequencies -- 1080.1980 1111.3689 1163.9684 Red. masses -- 3.0192 1.7462 1.5058 Frc consts -- 2.0756 1.2707 1.2020 IR Inten -- 1.4113 4.7918 9.4505 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 0.01 0.10 -0.04 0.00 0.00 0.00 2 6 -0.01 0.00 0.01 0.00 -0.10 -0.04 0.00 0.00 0.00 3 6 0.01 -0.01 0.00 -0.04 0.00 0.06 -0.01 0.00 0.00 4 6 -0.01 -0.01 0.00 -0.04 0.00 0.06 -0.01 0.00 0.00 5 1 0.02 -0.02 -0.03 -0.04 0.46 0.16 0.00 -0.03 -0.02 6 1 -0.02 -0.02 0.03 -0.04 -0.46 0.16 0.00 0.03 -0.02 7 1 0.02 -0.01 -0.02 -0.19 -0.02 0.24 -0.01 0.00 0.05 8 1 -0.02 -0.01 0.02 -0.19 0.02 0.24 -0.01 0.00 0.05 9 6 0.00 -0.14 0.00 -0.01 0.00 0.00 0.04 0.00 0.18 10 6 -0.13 0.00 0.18 -0.02 -0.01 0.01 0.02 -0.03 -0.01 11 6 0.13 0.00 -0.18 -0.02 0.01 0.01 0.02 0.03 -0.01 12 1 0.00 0.28 0.00 -0.03 0.00 0.02 0.46 0.00 -0.42 13 1 -0.60 -0.07 -0.07 0.05 -0.08 -0.02 0.07 -0.13 -0.07 14 1 0.60 -0.07 0.07 0.05 0.08 -0.02 0.07 0.13 -0.07 15 1 0.00 0.00 0.00 0.03 0.00 0.00 -0.71 0.00 0.01 16 8 -0.12 0.05 0.09 0.01 0.00 0.00 -0.03 0.02 -0.04 17 8 0.12 0.05 -0.09 0.01 0.00 0.00 -0.03 -0.02 -0.04 18 6 0.00 0.00 0.02 0.03 0.11 -0.04 0.00 0.00 0.00 19 1 0.01 -0.03 -0.05 0.08 0.24 -0.07 -0.01 -0.02 0.01 20 1 -0.03 0.03 0.01 0.11 0.18 -0.08 0.02 0.04 -0.02 21 6 0.00 0.00 -0.02 0.03 -0.11 -0.04 0.00 0.00 0.00 22 1 0.03 0.03 -0.01 0.11 -0.18 -0.08 0.02 -0.04 -0.02 23 1 -0.01 -0.03 0.05 0.08 -0.24 -0.07 -0.01 0.02 0.01 34 35 36 A A A Frequencies -- 1187.6584 1191.3310 1198.8454 Red. masses -- 1.1792 1.1627 1.9773 Frc consts -- 0.9800 0.9723 1.6744 IR Inten -- 65.3440 0.0076 235.5859 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.01 0.00 -0.03 -0.02 0.00 0.00 0.01 2 6 -0.01 -0.02 0.01 0.00 -0.03 0.02 0.00 0.00 0.01 3 6 0.00 0.00 -0.02 0.02 0.04 -0.06 -0.01 0.00 0.00 4 6 0.00 0.00 -0.02 -0.02 0.04 0.06 -0.01 0.00 0.00 5 1 -0.06 0.37 0.22 0.06 -0.36 -0.21 -0.03 0.21 0.12 6 1 -0.06 -0.37 0.22 -0.06 -0.36 0.21 -0.03 -0.21 0.13 7 1 0.22 0.02 -0.34 0.24 0.05 -0.49 0.13 0.01 -0.19 8 1 0.22 -0.02 -0.34 -0.24 0.05 0.49 0.13 -0.01 -0.19 9 6 -0.04 0.00 0.04 0.00 0.00 0.00 0.11 0.00 -0.06 10 6 -0.03 0.01 0.02 0.00 0.00 0.00 0.06 -0.04 -0.06 11 6 -0.03 -0.01 0.02 0.00 0.00 0.00 0.06 0.04 -0.06 12 1 0.03 0.00 -0.05 0.00 -0.01 0.00 0.02 0.00 0.05 13 1 -0.03 0.06 0.07 0.03 0.00 0.01 0.37 -0.35 -0.20 14 1 -0.03 -0.06 0.07 -0.03 0.00 -0.01 0.37 0.35 -0.20 15 1 -0.12 0.00 0.02 0.00 0.01 0.00 0.17 0.00 -0.04 16 8 0.04 0.00 -0.03 0.00 0.00 0.00 -0.11 0.03 0.08 17 8 0.04 0.00 -0.03 0.00 0.00 0.00 -0.11 -0.03 0.08 18 6 0.01 -0.01 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 19 1 0.03 0.01 -0.04 0.04 0.09 -0.02 -0.04 -0.10 0.02 20 1 -0.14 -0.28 0.14 0.02 0.07 -0.03 -0.05 -0.12 0.05 21 6 0.01 0.01 0.01 0.00 0.01 0.01 0.00 0.00 0.00 22 1 -0.14 0.28 0.14 -0.02 0.07 0.03 -0.05 0.12 0.05 23 1 0.03 -0.01 -0.04 -0.04 0.09 0.02 -0.04 0.10 0.02 37 38 39 A A A Frequencies -- 1212.5855 1233.9215 1290.5920 Red. masses -- 1.0770 1.1030 1.0922 Frc consts -- 0.9330 0.9895 1.0718 IR Inten -- 0.3213 4.8120 3.6963 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.01 2 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.01 3 6 0.00 0.00 0.00 0.04 -0.01 0.03 -0.02 0.00 -0.01 4 6 0.00 0.00 0.00 0.04 0.01 0.03 0.02 0.00 0.01 5 1 0.00 0.01 0.00 -0.02 0.17 0.09 -0.01 -0.02 -0.01 6 1 0.00 0.01 0.00 -0.02 -0.17 0.09 0.01 -0.02 0.01 7 1 0.00 0.00 0.00 0.00 -0.02 -0.13 0.03 0.01 -0.01 8 1 0.00 0.00 0.00 0.00 0.02 -0.13 -0.02 0.01 0.01 9 6 0.00 -0.03 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 10 6 -0.02 0.00 0.03 0.01 0.00 0.00 0.01 -0.01 -0.01 11 6 0.02 0.00 -0.03 0.01 0.00 0.00 -0.01 -0.01 0.01 12 1 0.00 -0.65 0.00 -0.01 0.00 0.00 0.00 -0.05 0.00 13 1 0.03 -0.08 -0.02 -0.11 0.06 0.01 -0.03 0.06 0.04 14 1 -0.03 -0.08 0.02 -0.11 -0.06 0.01 0.03 0.06 -0.04 15 1 0.00 0.74 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 16 8 -0.01 0.01 -0.03 0.01 -0.01 -0.01 0.00 0.00 0.00 17 8 0.01 0.01 0.03 0.01 0.01 -0.01 0.00 0.00 0.00 18 6 0.00 0.00 0.00 -0.02 0.00 -0.03 0.04 0.00 0.03 19 1 0.00 0.00 0.00 -0.25 -0.43 0.28 -0.16 -0.48 0.15 20 1 0.00 0.00 0.00 0.15 0.22 -0.15 0.09 0.42 -0.14 21 6 0.00 0.00 0.00 -0.02 0.00 -0.03 -0.04 0.01 -0.03 22 1 0.00 0.00 0.00 0.15 -0.22 -0.15 -0.09 0.42 0.14 23 1 0.00 0.00 0.00 -0.25 0.43 0.28 0.16 -0.48 -0.15 40 41 42 A A A Frequencies -- 1305.0087 1324.0215 1370.2919 Red. masses -- 1.2559 1.9312 1.3238 Frc consts -- 1.2602 1.9947 1.4646 IR Inten -- 0.5260 9.8553 0.9090 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 -0.05 -0.06 -0.01 0.03 0.02 2 6 0.00 0.00 0.00 0.02 0.05 -0.06 0.01 0.03 -0.02 3 6 0.00 0.00 0.00 -0.06 0.02 0.08 0.01 0.01 -0.03 4 6 0.00 0.00 0.00 -0.06 -0.02 0.08 -0.01 0.01 0.03 5 1 0.00 0.01 0.01 0.04 -0.14 -0.12 0.03 -0.23 -0.13 6 1 0.00 0.01 -0.01 0.04 0.14 -0.12 -0.03 -0.23 0.13 7 1 0.00 0.00 -0.01 -0.06 0.02 0.03 -0.16 0.01 0.28 8 1 0.00 0.00 0.01 -0.06 -0.02 0.03 0.16 0.01 -0.28 9 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.06 0.06 0.05 0.02 -0.03 0.00 0.00 0.00 0.00 11 6 0.06 0.06 -0.05 0.02 0.03 0.00 0.00 0.00 0.00 12 1 0.00 0.40 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 13 1 0.36 -0.46 -0.22 -0.14 0.07 0.02 0.01 0.00 0.00 14 1 -0.36 -0.46 0.22 -0.14 -0.07 0.02 -0.01 0.00 0.00 15 1 0.00 0.15 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 16 8 0.02 -0.03 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 17 8 -0.02 -0.03 0.01 0.00 0.01 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.01 0.06 0.13 -0.05 -0.05 -0.08 0.05 19 1 -0.02 -0.06 0.03 -0.13 -0.27 0.14 0.13 0.29 -0.13 20 1 0.01 0.07 -0.02 -0.23 -0.42 0.23 0.18 0.35 -0.17 21 6 0.00 0.00 -0.01 0.06 -0.13 -0.05 0.05 -0.08 -0.05 22 1 0.00 0.07 0.02 -0.23 0.42 0.23 -0.18 0.35 0.17 23 1 0.02 -0.07 -0.03 -0.13 0.27 0.13 -0.13 0.29 0.13 43 44 45 A A A Frequencies -- 1405.1432 1459.6323 1461.2565 Red. masses -- 1.5824 1.3463 2.8439 Frc consts -- 1.8408 1.6900 3.5777 IR Inten -- 2.7878 5.4391 58.7512 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.06 -0.02 0.00 0.00 0.00 -0.01 0.09 0.05 2 6 0.00 -0.06 0.02 0.00 0.00 0.00 -0.01 -0.09 0.05 3 6 -0.06 0.04 0.08 0.00 0.00 0.00 0.06 0.06 -0.05 4 6 0.06 0.04 -0.08 0.00 0.00 0.00 0.06 -0.06 -0.05 5 1 -0.06 0.40 0.25 0.00 0.01 0.01 -0.01 -0.12 -0.08 6 1 0.06 0.40 -0.25 0.00 0.01 -0.01 -0.01 0.12 -0.08 7 1 0.15 0.05 -0.32 0.01 0.00 -0.01 -0.18 0.04 0.10 8 1 -0.15 0.05 0.32 -0.01 0.00 0.01 -0.18 -0.04 0.10 9 6 0.00 0.00 0.00 0.00 -0.12 0.00 -0.02 0.00 0.03 10 6 0.00 0.00 0.00 0.05 -0.03 -0.04 -0.07 0.23 0.01 11 6 0.00 0.00 0.00 -0.05 -0.03 0.04 -0.07 -0.23 0.01 12 1 0.00 -0.03 0.00 0.00 0.69 0.00 0.05 0.00 -0.07 13 1 0.00 0.00 0.00 -0.10 0.15 0.05 0.41 -0.16 -0.17 14 1 0.00 0.00 0.00 0.10 0.15 -0.05 0.41 0.16 -0.17 15 1 0.00 -0.04 0.00 0.00 0.65 0.00 0.01 0.00 0.03 16 8 0.00 0.00 0.00 0.04 0.02 -0.02 0.02 0.03 -0.01 17 8 0.00 0.00 0.00 -0.04 0.02 0.02 0.02 -0.03 -0.01 18 6 -0.06 -0.05 0.06 0.00 0.00 0.00 -0.01 0.07 0.00 19 1 0.06 0.18 -0.09 0.01 0.01 -0.01 -0.12 -0.24 0.05 20 1 0.11 0.23 -0.08 0.01 0.00 0.00 -0.02 -0.20 0.10 21 6 0.06 -0.05 -0.06 0.00 0.00 0.00 -0.01 -0.07 0.00 22 1 -0.11 0.23 0.08 -0.01 0.00 0.00 -0.02 0.20 0.10 23 1 -0.06 0.18 0.09 -0.01 0.01 0.01 -0.12 0.24 0.05 46 47 48 A A A Frequencies -- 1483.5655 1518.1609 1539.0053 Red. masses -- 1.8469 1.0984 1.2156 Frc consts -- 2.3950 1.4916 1.6964 IR Inten -- 9.6907 0.8049 9.8843 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.12 -0.04 0.01 -0.01 -0.02 0.00 0.04 0.02 2 6 0.02 -0.12 -0.04 -0.01 -0.01 0.02 0.00 -0.04 0.02 3 6 -0.06 0.00 0.13 0.00 0.01 -0.01 0.01 0.01 -0.02 4 6 -0.06 0.00 0.13 0.00 0.01 0.01 0.01 -0.01 -0.02 5 1 0.07 -0.25 -0.26 0.00 0.06 0.02 0.00 -0.03 -0.02 6 1 0.07 0.25 -0.26 0.00 0.06 -0.02 0.00 0.03 -0.02 7 1 0.22 0.01 -0.48 -0.01 0.01 0.02 -0.02 0.01 0.01 8 1 0.22 -0.01 -0.48 0.01 0.01 -0.02 -0.02 -0.01 0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 10 6 -0.01 0.04 0.00 0.00 0.00 0.00 0.01 -0.05 0.00 11 6 -0.01 -0.04 0.00 0.00 0.00 0.00 0.01 0.05 0.00 12 1 0.01 0.00 -0.01 0.00 0.01 0.00 -0.02 0.00 0.03 13 1 0.04 -0.02 -0.04 -0.02 0.01 0.00 -0.07 0.03 0.05 14 1 0.04 0.02 -0.04 0.02 0.01 0.00 -0.07 -0.03 0.05 15 1 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 0.00 -0.01 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 18 6 0.01 -0.03 -0.01 0.03 -0.04 -0.03 -0.04 0.04 0.04 19 1 0.06 0.07 -0.08 -0.01 0.24 0.43 0.00 -0.25 -0.42 20 1 0.11 0.10 -0.09 -0.45 0.21 -0.01 0.44 -0.23 0.02 21 6 0.01 0.03 -0.01 -0.03 -0.04 0.03 -0.04 -0.04 0.04 22 1 0.11 -0.10 -0.09 0.45 0.21 0.01 0.44 0.23 0.02 23 1 0.06 -0.07 -0.08 0.01 0.24 -0.43 0.00 0.25 -0.42 49 50 51 A A A Frequencies -- 1568.9724 1573.4584 1613.1577 Red. masses -- 2.6913 1.2351 3.8027 Frc consts -- 3.9034 1.8017 5.8303 IR Inten -- 18.6445 1.1894 1.7835 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.19 0.09 0.00 0.05 0.02 -0.07 0.12 0.21 2 6 -0.02 -0.19 0.09 0.00 -0.05 0.02 0.07 0.12 -0.22 3 6 0.03 0.08 -0.09 0.01 0.02 -0.02 -0.08 -0.09 0.21 4 6 0.03 -0.08 -0.09 0.01 -0.02 -0.02 0.08 -0.09 -0.21 5 1 0.01 -0.17 -0.13 0.00 -0.04 -0.03 0.00 -0.44 -0.09 6 1 0.01 0.17 -0.13 0.00 0.04 -0.03 0.00 -0.44 0.09 7 1 -0.03 0.08 0.00 -0.01 0.02 0.00 0.15 -0.10 -0.24 8 1 -0.03 -0.08 0.00 -0.01 -0.02 0.00 -0.15 -0.10 0.24 9 6 0.06 0.00 -0.03 -0.08 0.00 0.03 0.00 0.00 0.00 10 6 0.00 -0.13 -0.01 0.01 -0.05 -0.01 0.01 0.00 0.00 11 6 0.00 0.13 -0.01 0.01 0.05 -0.01 -0.01 0.00 0.00 12 1 -0.23 0.00 0.36 0.38 0.00 -0.57 0.00 0.00 0.00 13 1 -0.08 0.05 0.13 -0.04 0.02 0.04 -0.02 -0.01 -0.02 14 1 -0.08 -0.05 0.13 -0.04 -0.02 0.04 0.02 -0.01 0.02 15 1 -0.38 0.00 -0.12 0.66 0.00 0.19 0.00 0.00 0.00 16 8 0.00 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 18 6 0.02 0.02 -0.01 0.00 0.01 0.00 -0.02 0.01 0.03 19 1 -0.06 0.04 0.26 -0.01 0.00 0.06 -0.03 0.05 0.13 20 1 -0.31 0.01 0.06 -0.07 0.00 0.02 -0.21 0.00 0.07 21 6 0.02 -0.02 -0.01 0.00 -0.01 0.00 0.02 0.01 -0.03 22 1 -0.31 -0.01 0.06 -0.07 0.00 0.02 0.21 0.00 -0.07 23 1 -0.06 -0.04 0.26 -0.01 0.00 0.06 0.03 0.05 -0.13 52 53 54 A A A Frequencies -- 2966.7174 3016.5036 3032.3286 Red. masses -- 1.0723 1.0614 1.0605 Frc consts -- 5.5608 5.6902 5.7454 IR Inten -- 203.6956 36.2162 76.3936 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 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.03 0.00 8 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.03 0.00 9 6 -0.07 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.79 0.00 0.58 0.00 0.00 0.00 0.01 0.00 0.01 13 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.02 0.00 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 -0.04 0.03 0.02 0.03 -0.03 -0.02 19 1 0.01 0.00 0.00 0.53 -0.18 0.15 -0.50 0.17 -0.15 20 1 0.00 0.00 -0.01 -0.09 -0.13 -0.36 0.10 0.15 0.40 21 6 0.00 0.00 0.00 0.04 0.03 -0.02 0.03 0.03 -0.03 22 1 0.00 0.00 -0.01 0.09 -0.13 0.36 0.11 -0.16 0.44 23 1 0.01 0.00 0.00 -0.53 -0.18 -0.15 -0.48 -0.16 -0.14 55 56 57 A A A Frequencies -- 3033.4196 3058.2835 3111.5036 Red. masses -- 1.1031 1.1034 1.0958 Frc consts -- 5.9807 6.0807 6.2505 IR Inten -- 3.8269 54.7740 40.9658 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 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 8 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.09 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.12 0.00 0.07 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 15 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.22 0.00 0.96 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.04 0.01 0.05 -0.04 0.00 -0.05 0.00 0.00 0.00 19 1 -0.34 0.12 -0.08 0.42 -0.15 0.10 0.00 0.00 0.00 20 1 -0.11 -0.21 -0.55 0.10 0.19 0.49 0.00 0.00 0.00 21 6 -0.04 0.01 -0.05 -0.04 0.00 -0.05 0.00 0.00 0.00 22 1 0.11 -0.20 0.52 0.10 -0.19 0.49 0.00 0.00 0.00 23 1 0.38 0.14 0.09 0.42 0.15 0.10 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3160.3535 3163.3310 3182.8061 Red. masses -- 1.0857 1.0878 1.0910 Frc consts -- 6.3891 6.4135 6.5119 IR Inten -- 18.0052 2.4063 29.6848 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.02 -0.01 -0.01 0.01 0.02 0.02 -0.04 2 6 -0.01 0.01 0.02 -0.01 0.01 0.01 -0.02 0.02 0.04 3 6 0.01 -0.05 0.00 0.01 -0.06 0.00 0.00 0.03 0.00 4 6 -0.01 -0.05 0.00 0.01 0.06 0.00 0.00 0.03 0.00 5 1 -0.13 -0.16 0.24 0.09 0.11 -0.16 -0.26 -0.31 0.49 6 1 0.13 -0.16 -0.24 0.08 -0.10 -0.16 0.26 -0.31 -0.49 7 1 -0.09 0.63 -0.03 -0.09 0.66 -0.03 0.04 -0.31 0.02 8 1 0.08 0.62 0.03 -0.09 -0.67 -0.03 -0.04 -0.31 -0.02 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 20 1 0.00 0.01 0.02 0.00 -0.01 -0.03 0.00 0.00 -0.01 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.01 -0.02 0.00 0.01 -0.03 0.00 0.00 0.01 23 1 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 61 62 63 A A A Frequencies -- 3198.6379 3240.2346 3259.6170 Red. masses -- 1.0968 1.0893 1.1027 Frc consts -- 6.6114 6.7380 6.9028 IR Inten -- 25.2838 0.3586 8.2283 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.02 -0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.27 -0.34 0.52 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.27 0.34 0.52 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.03 0.20 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 8 1 -0.03 -0.20 -0.01 0.00 -0.01 0.00 0.00 0.01 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.02 0.04 -0.04 0.02 0.04 -0.04 11 6 0.00 0.00 0.00 -0.02 0.04 0.04 0.02 -0.04 -0.04 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 13 1 0.00 0.00 0.00 -0.21 -0.43 0.52 -0.20 -0.44 0.51 14 1 0.00 0.00 0.00 0.21 -0.43 -0.51 -0.20 0.44 0.51 15 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 923.887341806.468961945.97622 X 0.99964 -0.00001 -0.02683 Y 0.00001 1.00000 -0.00002 Z 0.02683 0.00002 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09375 0.04795 0.04451 Rotational constants (GHZ): 1.95342 0.99904 0.92742 1 imaginary frequencies ignored. Zero-point vibrational energy 507886.5 (Joules/Mol) 121.38778 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 94.79 159.94 189.71 233.99 241.22 (Kelvin) 334.60 380.65 562.77 759.00 790.30 838.20 859.49 1008.56 1071.33 1123.96 1176.31 1177.45 1205.11 1222.08 1247.16 1332.11 1383.32 1383.72 1398.66 1450.48 1463.08 1474.66 1513.38 1542.85 1554.16 1599.01 1674.69 1708.77 1714.06 1724.87 1744.64 1775.34 1856.87 1877.61 1904.97 1971.54 2021.69 2100.08 2102.42 2134.52 2184.29 2214.28 2257.40 2263.85 2320.97 4268.44 4340.07 4362.84 4364.41 4400.18 4476.75 4547.04 4551.32 4579.34 4602.12 4661.97 4689.86 Zero-point correction= 0.193444 (Hartree/Particle) Thermal correction to Energy= 0.202931 Thermal correction to Enthalpy= 0.203876 Thermal correction to Gibbs Free Energy= 0.158438 Sum of electronic and zero-point Energies= -500.297143 Sum of electronic and thermal Energies= -500.287655 Sum of electronic and thermal Enthalpies= -500.286711 Sum of electronic and thermal Free Energies= -500.332149 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.341 36.671 95.632 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.564 Vibrational 125.564 30.709 25.100 Vibration 1 0.597 1.971 4.273 Vibration 2 0.607 1.940 3.248 Vibration 3 0.612 1.921 2.919 Vibration 4 0.623 1.888 2.519 Vibration 5 0.624 1.882 2.462 Vibration 6 0.653 1.791 1.859 Vibration 7 0.671 1.738 1.631 Vibration 8 0.759 1.489 0.996 Vibration 9 0.882 1.189 0.593 Vibration 10 0.905 1.141 0.546 Vibration 11 0.939 1.069 0.481 Vibration 12 0.955 1.037 0.454 Q Log10(Q) Ln(Q) Total Bot 0.132990D-72 -72.876179 -167.803604 Total V=0 0.126349D+17 16.101572 37.075240 Vib (Bot) 0.279641D-86 -86.553399 -199.296566 Vib (Bot) 1 0.313226D+01 0.495857 1.141753 Vib (Bot) 2 0.184194D+01 0.265274 0.610817 Vib (Bot) 3 0.154540D+01 0.189041 0.435283 Vib (Bot) 4 0.124211D+01 0.094158 0.216808 Vib (Bot) 5 0.120295D+01 0.080247 0.184775 Vib (Bot) 6 0.845979D+00 -0.072640 -0.167261 Vib (Bot) 7 0.732495D+00 -0.135195 -0.311299 Vib (Bot) 8 0.458616D+00 -0.338551 -0.779542 Vib (Bot) 9 0.303863D+00 -0.517322 -1.191179 Vib (Bot) 10 0.285900D+00 -0.543786 -1.252113 Vib (Bot) 11 0.260890D+00 -0.583542 -1.343655 Vib (Bot) 12 0.250633D+00 -0.600962 -1.383767 Vib (V=0) 0.265676D+03 2.424353 5.582279 Vib (V=0) 1 0.367191D+01 0.564892 1.300712 Vib (V=0) 2 0.240859D+01 0.381763 0.879043 Vib (V=0) 3 0.212427D+01 0.327210 0.753429 Vib (V=0) 4 0.183896D+01 0.264573 0.609203 Vib (V=0) 5 0.180272D+01 0.255929 0.589298 Vib (V=0) 6 0.148269D+01 0.171050 0.393858 Vib (V=0) 7 0.138688D+01 0.142038 0.327054 Vib (V=0) 8 0.117848D+01 0.071321 0.164222 Vib (V=0) 9 0.108509D+01 0.035467 0.081665 Vib (V=0) 10 0.107597D+01 0.031799 0.073220 Vib (V=0) 11 0.106397D+01 0.026930 0.062009 Vib (V=0) 12 0.105930D+01 0.025019 0.057609 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.645119D+06 5.809640 13.377190 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000172 -0.000000851 -0.000000755 2 6 0.000001386 0.000000593 -0.000002148 3 6 -0.000003345 -0.000002766 0.000003457 4 6 -0.000001252 0.000002167 0.000000176 5 1 -0.000001398 -0.000000264 -0.000000090 6 1 -0.000001205 -0.000000024 -0.000000103 7 1 0.000001106 0.000000161 -0.000000356 8 1 -0.000001355 0.000000321 0.000001186 9 6 -0.000003315 -0.000014048 0.000001660 10 6 0.000002456 0.000001858 -0.000004586 11 6 0.000006236 -0.000004441 0.000002943 12 1 0.000001155 -0.000002035 0.000002365 13 1 -0.000001694 -0.000000422 0.000001879 14 1 0.000002783 -0.000000422 -0.000000447 15 1 -0.000000790 0.000001361 0.000001915 16 8 -0.000008455 0.000009286 0.000001689 17 8 0.000005175 0.000009086 0.000000444 18 6 0.000000007 -0.000002652 -0.000001955 19 1 -0.000000177 -0.000000388 -0.000002181 20 1 0.000001884 -0.000001070 -0.000001373 21 6 0.000000492 0.000002852 -0.000002333 22 1 0.000000089 0.000000398 -0.000001268 23 1 0.000000045 0.000001298 -0.000000121 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014048 RMS 0.000003194 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000009127 RMS 0.000001343 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03048 0.00063 0.00208 0.00348 0.00460 Eigenvalues --- 0.01312 0.01323 0.01420 0.01621 0.01926 Eigenvalues --- 0.02134 0.02343 0.02537 0.02912 0.02988 Eigenvalues --- 0.03514 0.04053 0.04216 0.04450 0.04632 Eigenvalues --- 0.04969 0.05212 0.05369 0.05407 0.07162 Eigenvalues --- 0.07386 0.08133 0.08404 0.08443 0.09061 Eigenvalues --- 0.09927 0.10479 0.10636 0.11630 0.11815 Eigenvalues --- 0.11895 0.13270 0.14273 0.18201 0.19476 Eigenvalues --- 0.24539 0.25587 0.26775 0.27963 0.28372 Eigenvalues --- 0.31354 0.31973 0.32373 0.32975 0.33211 Eigenvalues --- 0.33249 0.33663 0.34739 0.35392 0.35397 Eigenvalues --- 0.35803 0.35975 0.37097 0.37099 0.40583 Eigenvalues --- 0.42544 0.43450 0.44316 Eigenvectors required to have negative eigenvalues: R10 R7 D64 D66 D70 1 -0.56947 -0.56941 0.17310 -0.17304 -0.15256 D73 D7 D13 D26 D46 1 0.15252 0.12041 -0.12039 0.11464 -0.11463 Angle between quadratic step and forces= 79.83 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00031451 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66724 0.00000 0.00000 -0.00001 -0.00001 2.66722 R2 2.61305 0.00000 0.00000 0.00001 0.00001 2.61306 R3 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R4 2.61305 0.00000 0.00000 0.00001 0.00001 2.61306 R5 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R6 2.05778 0.00000 0.00000 0.00000 0.00000 2.05777 R7 4.34851 0.00000 0.00000 -0.00019 -0.00019 4.34832 R8 2.86223 0.00000 0.00000 0.00001 0.00001 2.86224 R9 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R10 4.34826 0.00000 0.00000 0.00006 0.00006 4.34833 R11 2.86223 0.00000 0.00000 0.00000 0.00000 2.86224 R12 2.08725 0.00000 0.00000 0.00000 0.00000 2.08725 R13 2.06654 0.00000 0.00000 0.00000 0.00000 2.06655 R14 2.68435 0.00001 0.00000 0.00004 0.00004 2.68440 R15 2.68444 -0.00001 0.00000 -0.00004 -0.00004 2.68440 R16 2.61424 0.00000 0.00000 0.00001 0.00001 2.61425 R17 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R18 2.63211 0.00000 0.00000 0.00001 0.00001 2.63212 R19 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R20 2.63215 0.00000 0.00000 -0.00003 -0.00003 2.63212 R21 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R22 2.07552 0.00000 0.00000 0.00001 0.00001 2.07553 R23 2.94356 0.00000 0.00000 -0.00001 -0.00001 2.94355 R24 2.07553 0.00000 0.00000 -0.00001 -0.00001 2.07553 R25 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 A1 2.06892 0.00000 0.00000 0.00002 0.00002 2.06893 A2 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A3 2.09670 0.00000 0.00000 -0.00002 -0.00002 2.09668 A4 2.06895 0.00000 0.00000 -0.00002 -0.00002 2.06893 A5 2.09024 0.00000 0.00000 0.00001 0.00001 2.09024 A6 2.09666 0.00000 0.00000 0.00002 0.00002 2.09668 A7 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A8 1.69845 0.00000 0.00000 0.00005 0.00005 1.69849 A9 2.10615 0.00000 0.00000 -0.00008 -0.00008 2.10607 A10 1.73632 0.00000 0.00000 -0.00006 -0.00006 1.73626 A11 2.02366 0.00000 0.00000 0.00003 0.00003 2.02368 A12 1.64381 0.00000 0.00000 0.00013 0.00013 1.64394 A13 2.07697 0.00000 0.00000 -0.00002 -0.00002 2.07695 A14 1.69857 0.00000 0.00000 -0.00008 -0.00008 1.69849 A15 2.10600 0.00000 0.00000 0.00007 0.00007 2.10607 A16 1.73617 0.00000 0.00000 0.00009 0.00009 1.73626 A17 2.02370 0.00000 0.00000 -0.00002 -0.00002 2.02368 A18 1.64402 0.00000 0.00000 -0.00009 -0.00009 1.64393 A19 1.93006 0.00000 0.00000 -0.00001 -0.00001 1.93005 A20 1.91794 0.00000 0.00000 0.00001 0.00001 1.91795 A21 1.91795 0.00000 0.00000 0.00000 0.00000 1.91795 A22 1.91223 0.00000 0.00000 -0.00003 -0.00003 1.91220 A23 1.91217 0.00000 0.00000 0.00003 0.00003 1.91220 A24 1.87259 0.00000 0.00000 0.00001 0.00001 1.87260 A25 1.86834 0.00000 0.00000 0.00004 0.00004 1.86838 A26 1.54594 0.00000 0.00000 0.00012 0.00012 1.54605 A27 1.78495 0.00000 0.00000 -0.00012 -0.00012 1.78483 A28 2.22090 0.00000 0.00000 -0.00001 -0.00001 2.22089 A29 1.90155 0.00000 0.00000 0.00000 0.00000 1.90156 A30 2.03266 0.00000 0.00000 -0.00002 -0.00002 2.03264 A31 1.86841 0.00000 0.00000 -0.00003 -0.00003 1.86838 A32 1.54609 0.00000 0.00000 -0.00004 -0.00004 1.54605 A33 1.78475 0.00000 0.00000 0.00008 0.00008 1.78483 A34 2.22090 0.00000 0.00000 -0.00001 -0.00001 2.22089 A35 1.90155 0.00000 0.00000 0.00001 0.00001 1.90156 A36 2.03264 0.00000 0.00000 0.00001 0.00001 2.03264 A37 1.84720 0.00000 0.00000 0.00001 0.00001 1.84721 A38 1.84718 0.00000 0.00000 0.00003 0.00003 1.84721 A39 1.88593 0.00000 0.00000 0.00004 0.00004 1.88597 A40 1.92276 0.00000 0.00000 -0.00003 -0.00003 1.92274 A41 1.96918 0.00000 0.00000 -0.00001 -0.00001 1.96917 A42 1.83826 0.00000 0.00000 -0.00001 -0.00001 1.83825 A43 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A44 1.93666 0.00000 0.00000 0.00000 0.00000 1.93667 A45 1.96917 0.00000 0.00000 0.00001 0.00001 1.96918 A46 1.92271 0.00000 0.00000 0.00003 0.00003 1.92274 A47 1.88601 0.00000 0.00000 -0.00004 -0.00004 1.88597 A48 1.93668 0.00000 0.00000 -0.00001 -0.00001 1.93667 A49 1.90563 0.00000 0.00000 -0.00001 -0.00001 1.90562 A50 1.83822 0.00000 0.00000 0.00003 0.00003 1.83825 D1 0.00018 0.00000 0.00000 -0.00018 -0.00018 0.00000 D2 2.89311 0.00000 0.00000 -0.00013 -0.00013 2.89298 D3 -2.89284 0.00000 0.00000 -0.00015 -0.00015 -2.89298 D4 0.00010 0.00000 0.00000 -0.00010 -0.00010 0.00000 D5 -2.98727 0.00000 0.00000 0.00003 0.00003 -2.98724 D6 -1.15243 0.00000 0.00000 0.00008 0.00008 -1.15234 D7 0.58101 0.00000 0.00000 -0.00006 -0.00006 0.58096 D8 -0.09520 0.00000 0.00000 0.00000 0.00000 -0.09520 D9 1.73964 0.00000 0.00000 0.00006 0.00006 1.73970 D10 -2.81010 0.00000 0.00000 -0.00008 -0.00008 -2.81018 D11 2.98719 0.00000 0.00000 0.00005 0.00005 2.98724 D12 1.15225 0.00000 0.00000 0.00009 0.00009 1.15235 D13 -0.58090 0.00000 0.00000 -0.00007 -0.00007 -0.58096 D14 0.09520 0.00000 0.00000 0.00000 0.00000 0.09520 D15 -1.73974 0.00000 0.00000 0.00005 0.00005 -1.73969 D16 2.81030 0.00000 0.00000 -0.00012 -0.00012 2.81018 D17 -0.99684 0.00000 0.00000 0.00033 0.00033 -0.99651 D18 3.03958 0.00000 0.00000 0.00029 0.00029 3.03987 D19 1.00116 0.00000 0.00000 0.00029 0.00029 1.00145 D20 -3.11098 0.00000 0.00000 0.00033 0.00033 -3.11066 D21 0.92543 0.00000 0.00000 0.00029 0.00029 0.92572 D22 -1.11299 0.00000 0.00000 0.00029 0.00029 -1.11270 D23 1.12678 0.00000 0.00000 0.00028 0.00028 1.12706 D24 -1.11999 0.00000 0.00000 0.00024 0.00024 -1.11975 D25 3.12478 0.00000 0.00000 0.00024 0.00024 3.12502 D26 0.54992 0.00000 0.00000 0.00056 0.00056 0.55048 D27 2.72486 0.00000 0.00000 0.00057 0.00057 2.72543 D28 -1.55868 0.00000 0.00000 0.00060 0.00060 -1.55809 D29 -3.00578 0.00000 0.00000 0.00044 0.00044 -3.00534 D30 -0.83084 0.00000 0.00000 0.00045 0.00045 -0.83039 D31 1.16880 0.00000 0.00000 0.00048 0.00048 1.16928 D32 -1.21386 0.00000 0.00000 0.00044 0.00044 -1.21342 D33 0.96107 0.00000 0.00000 0.00045 0.00045 0.96153 D34 2.96072 0.00000 0.00000 0.00048 0.00048 2.96120 D35 0.99617 0.00000 0.00000 0.00034 0.00034 0.99651 D36 -3.04017 0.00000 0.00000 0.00031 0.00031 -3.03986 D37 -1.00176 0.00000 0.00000 0.00031 0.00031 -1.00145 D38 3.11034 0.00000 0.00000 0.00032 0.00032 3.11066 D39 -0.92601 0.00000 0.00000 0.00029 0.00029 -0.92572 D40 1.11241 0.00000 0.00000 0.00029 0.00029 1.11270 D41 -1.12735 0.00000 0.00000 0.00030 0.00030 -1.12706 D42 1.11949 0.00000 0.00000 0.00026 0.00026 1.11975 D43 -3.12528 0.00000 0.00000 0.00027 0.00027 -3.12502 D44 1.55752 0.00000 0.00000 0.00057 0.00057 1.55809 D45 -2.72599 0.00000 0.00000 0.00057 0.00057 -2.72542 D46 -0.55102 0.00000 0.00000 0.00055 0.00055 -0.55047 D47 -1.16978 0.00000 0.00000 0.00050 0.00050 -1.16928 D48 0.82990 0.00000 0.00000 0.00049 0.00049 0.83039 D49 3.00487 0.00000 0.00000 0.00047 0.00047 3.00534 D50 -2.96164 0.00000 0.00000 0.00044 0.00044 -2.96120 D51 -0.96196 0.00000 0.00000 0.00043 0.00043 -0.96153 D52 1.21301 0.00000 0.00000 0.00042 0.00042 1.21342 D53 1.78313 0.00000 0.00000 0.00011 0.00011 1.78325 D54 -2.37612 0.00000 0.00000 0.00008 0.00008 -2.37604 D55 -0.30155 0.00000 0.00000 0.00010 0.00010 -0.30144 D56 -1.78302 0.00000 0.00000 -0.00023 -0.00023 -1.78325 D57 2.37627 0.00000 0.00000 -0.00023 -0.00023 2.37604 D58 0.30166 0.00000 0.00000 -0.00022 -0.00022 0.30144 D59 0.00039 0.00000 0.00000 -0.00039 -0.00039 0.00000 D60 -1.77255 0.00000 0.00000 -0.00030 -0.00030 -1.77285 D61 1.91825 0.00000 0.00000 -0.00031 -0.00031 1.91794 D62 1.77306 0.00000 0.00000 -0.00021 -0.00021 1.77285 D63 0.00012 0.00000 0.00000 -0.00012 -0.00012 0.00000 D64 -2.59227 0.00000 0.00000 -0.00013 -0.00013 -2.59240 D65 -1.91767 0.00000 0.00000 -0.00027 -0.00027 -1.91794 D66 2.59258 0.00000 0.00000 -0.00018 -0.00018 2.59239 D67 0.00019 0.00000 0.00000 -0.00019 -0.00019 0.00000 D68 -2.16091 0.00000 0.00000 0.00026 0.00026 -2.16065 D69 -0.18741 0.00000 0.00000 0.00024 0.00024 -0.18717 D70 2.47155 0.00000 0.00000 0.00019 0.00019 2.47174 D71 2.16060 0.00000 0.00000 0.00005 0.00005 2.16065 D72 0.18712 0.00000 0.00000 0.00005 0.00005 0.18717 D73 -2.47179 0.00000 0.00000 0.00005 0.00005 -2.47174 D74 0.00074 0.00000 0.00000 -0.00074 -0.00074 0.00000 D75 -2.16655 0.00000 0.00000 -0.00078 -0.00078 -2.16732 D76 2.09811 0.00000 0.00000 -0.00079 -0.00079 2.09731 D77 -2.09653 0.00000 0.00000 -0.00079 -0.00079 -2.09732 D78 2.01937 0.00000 0.00000 -0.00083 -0.00083 2.01855 D79 0.00084 0.00000 0.00000 -0.00085 -0.00085 0.00000 D80 2.16809 0.00000 0.00000 -0.00077 -0.00077 2.16731 D81 0.00081 0.00000 0.00000 -0.00081 -0.00081 0.00000 D82 -2.01772 0.00000 0.00000 -0.00083 -0.00083 -2.01855 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.001494 0.001800 YES RMS Displacement 0.000315 0.001200 YES Predicted change in Energy=-5.345312D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4114 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3828 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0871 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3828 -DE/DX = 0.0 ! ! R5 R(2,6) 1.0871 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0889 -DE/DX = 0.0 ! ! R7 R(3,10) 2.3011 -DE/DX = 0.0 ! ! R8 R(3,21) 1.5146 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0889 -DE/DX = 0.0 ! ! R10 R(4,11) 2.301 -DE/DX = 0.0 ! ! R11 R(4,18) 1.5146 -DE/DX = 0.0 ! ! R12 R(9,12) 1.1045 -DE/DX = 0.0 ! ! R13 R(9,15) 1.0936 -DE/DX = 0.0 ! ! R14 R(9,16) 1.4205 -DE/DX = 0.0 ! ! R15 R(9,17) 1.4205 -DE/DX = 0.0 ! ! R16 R(10,11) 1.3834 -DE/DX = 0.0 ! ! R17 R(10,13) 1.0814 -DE/DX = 0.0 ! ! R18 R(10,17) 1.3929 -DE/DX = 0.0 ! ! R19 R(11,14) 1.0814 -DE/DX = 0.0 ! ! R20 R(11,16) 1.3929 -DE/DX = 0.0 ! ! R21 R(18,19) 1.0987 -DE/DX = 0.0 ! ! R22 R(18,20) 1.0983 -DE/DX = 0.0 ! ! R23 R(18,21) 1.5577 -DE/DX = 0.0 ! ! R24 R(21,22) 1.0983 -DE/DX = 0.0 ! ! R25 R(21,23) 1.0987 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.5403 -DE/DX = 0.0 ! ! A2 A(2,1,5) 119.7621 -DE/DX = 0.0 ! ! A3 A(4,1,5) 120.1321 -DE/DX = 0.0 ! ! A4 A(1,2,3) 118.5421 -DE/DX = 0.0 ! ! A5 A(1,2,6) 119.7617 -DE/DX = 0.0 ! ! A6 A(3,2,6) 120.1298 -DE/DX = 0.0 ! ! A7 A(2,3,7) 119.0002 -DE/DX = 0.0 ! ! A8 A(2,3,10) 97.3138 -DE/DX = 0.0 ! ! A9 A(2,3,21) 120.6735 -DE/DX = 0.0 ! ! A10 A(7,3,10) 99.484 -DE/DX = 0.0 ! ! A11 A(7,3,21) 115.9469 -DE/DX = 0.0 ! ! A12 A(10,3,21) 94.1834 -DE/DX = 0.0 ! ! A13 A(1,4,8) 119.0017 -DE/DX = 0.0 ! ! A14 A(1,4,11) 97.3207 -DE/DX = 0.0 ! ! A15 A(1,4,18) 120.6648 -DE/DX = 0.0 ! ! A16 A(8,4,11) 99.4752 -DE/DX = 0.0 ! ! A17 A(8,4,18) 115.9497 -DE/DX = 0.0 ! ! A18 A(11,4,18) 94.1957 -DE/DX = 0.0 ! ! A19 A(12,9,15) 110.5842 -DE/DX = 0.0 ! ! A20 A(12,9,16) 109.89 -DE/DX = 0.0 ! ! A21 A(12,9,17) 109.8905 -DE/DX = 0.0 ! ! A22 A(15,9,16) 109.563 -DE/DX = 0.0 ! ! A23 A(15,9,17) 109.5594 -DE/DX = 0.0 ! ! A24 A(16,9,17) 107.2917 -DE/DX = 0.0 ! ! A25 A(3,10,11) 107.0483 -DE/DX = 0.0 ! ! A26 A(3,10,13) 88.5756 -DE/DX = 0.0 ! ! A27 A(3,10,17) 102.2702 -DE/DX = 0.0 ! ! A28 A(11,10,13) 127.2482 -DE/DX = 0.0 ! ! A29 A(11,10,17) 108.951 -DE/DX = 0.0 ! ! A30 A(13,10,17) 116.4627 -DE/DX = 0.0 ! ! A31 A(4,11,10) 107.0521 -DE/DX = 0.0 ! ! A32 A(4,11,14) 88.5846 -DE/DX = 0.0 ! ! A33 A(4,11,16) 102.2588 -DE/DX = 0.0 ! ! A34 A(10,11,14) 127.248 -DE/DX = 0.0 ! ! A35 A(10,11,16) 108.9508 -DE/DX = 0.0 ! ! A36 A(14,11,16) 116.4614 -DE/DX = 0.0 ! ! A37 A(9,16,11) 105.837 -DE/DX = 0.0 ! ! A38 A(9,17,10) 105.8356 -DE/DX = 0.0 ! ! A39 A(4,18,19) 108.0556 -DE/DX = 0.0 ! ! A40 A(4,18,20) 110.1663 -DE/DX = 0.0 ! ! A41 A(4,18,21) 112.8257 -DE/DX = 0.0 ! ! A42 A(19,18,20) 105.3246 -DE/DX = 0.0 ! ! A43 A(19,18,21) 109.1842 -DE/DX = 0.0 ! ! A44 A(20,18,21) 110.9626 -DE/DX = 0.0 ! ! A45 A(3,21,18) 112.825 -DE/DX = 0.0 ! ! A46 A(3,21,22) 110.1631 -DE/DX = 0.0 ! ! A47 A(3,21,23) 108.0605 -DE/DX = 0.0 ! ! A48 A(18,21,22) 110.9635 -DE/DX = 0.0 ! ! A49 A(18,21,23) 109.1848 -DE/DX = 0.0 ! ! A50 A(22,21,23) 105.3223 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) 0.0102 -DE/DX = 0.0 ! ! D2 D(4,1,2,6) 165.763 -DE/DX = 0.0 ! ! D3 D(5,1,2,3) -165.7474 -DE/DX = 0.0 ! ! D4 D(5,1,2,6) 0.0055 -DE/DX = 0.0 ! ! D5 D(2,1,4,8) -171.1578 -DE/DX = 0.0 ! ! D6 D(2,1,4,11) -66.0292 -DE/DX = 0.0 ! ! D7 D(2,1,4,18) 33.2897 -DE/DX = 0.0 ! ! D8 D(5,1,4,8) -5.4544 -DE/DX = 0.0 ! ! D9 D(5,1,4,11) 99.6741 -DE/DX = 0.0 ! ! D10 D(5,1,4,18) -161.007 -DE/DX = 0.0 ! ! D11 D(1,2,3,7) 171.1535 -DE/DX = 0.0 ! ! D12 D(1,2,3,10) 66.0191 -DE/DX = 0.0 ! ! D13 D(1,2,3,21) -33.2828 -DE/DX = 0.0 ! ! D14 D(6,2,3,7) 5.4545 -DE/DX = 0.0 ! ! D15 D(6,2,3,10) -99.6798 -DE/DX = 0.0 ! ! D16 D(6,2,3,21) 161.0182 -DE/DX = 0.0 ! ! D17 D(2,3,10,11) -57.1146 -DE/DX = 0.0 ! ! D18 D(2,3,10,13) 174.1548 -DE/DX = 0.0 ! ! D19 D(2,3,10,17) 57.362 -DE/DX = 0.0 ! ! D20 D(7,3,10,11) -178.2461 -DE/DX = 0.0 ! ! D21 D(7,3,10,13) 53.0233 -DE/DX = 0.0 ! ! D22 D(7,3,10,17) -63.7695 -DE/DX = 0.0 ! ! D23 D(21,3,10,11) 64.5598 -DE/DX = 0.0 ! ! D24 D(21,3,10,13) -64.1707 -DE/DX = 0.0 ! ! D25 D(21,3,10,17) 179.0364 -DE/DX = 0.0 ! ! D26 D(2,3,21,18) 31.5081 -DE/DX = 0.0 ! ! D27 D(2,3,21,22) 156.1227 -DE/DX = 0.0 ! ! D28 D(2,3,21,23) -89.3059 -DE/DX = 0.0 ! ! D29 D(7,3,21,18) -172.2185 -DE/DX = 0.0 ! ! D30 D(7,3,21,22) -47.6038 -DE/DX = 0.0 ! ! D31 D(7,3,21,23) 66.9675 -DE/DX = 0.0 ! ! D32 D(10,3,21,18) -69.5492 -DE/DX = 0.0 ! ! D33 D(10,3,21,22) 55.0654 -DE/DX = 0.0 ! ! D34 D(10,3,21,23) 169.6368 -DE/DX = 0.0 ! ! D35 D(1,4,11,10) 57.0765 -DE/DX = 0.0 ! ! D36 D(1,4,11,14) -174.189 -DE/DX = 0.0 ! ! D37 D(1,4,11,16) -57.3964 -DE/DX = 0.0 ! ! D38 D(8,4,11,10) 178.2092 -DE/DX = 0.0 ! ! D39 D(8,4,11,14) -53.0563 -DE/DX = 0.0 ! ! D40 D(8,4,11,16) 63.7363 -DE/DX = 0.0 ! ! D41 D(18,4,11,10) -64.5926 -DE/DX = 0.0 ! ! D42 D(18,4,11,14) 64.1419 -DE/DX = 0.0 ! ! D43 D(18,4,11,16) -179.0655 -DE/DX = 0.0 ! ! D44 D(1,4,18,19) 89.2392 -DE/DX = 0.0 ! ! D45 D(1,4,18,20) -156.1877 -DE/DX = 0.0 ! ! D46 D(1,4,18,21) -31.5712 -DE/DX = 0.0 ! ! D47 D(8,4,18,19) -67.0232 -DE/DX = 0.0 ! ! D48 D(8,4,18,20) 47.5499 -DE/DX = 0.0 ! ! D49 D(8,4,18,21) 172.1664 -DE/DX = 0.0 ! ! D50 D(11,4,18,19) -169.6894 -DE/DX = 0.0 ! ! D51 D(11,4,18,20) -55.1163 -DE/DX = 0.0 ! ! D52 D(11,4,18,21) 69.5002 -DE/DX = 0.0 ! ! D53 D(12,9,16,11) 102.166 -DE/DX = 0.0 ! ! D54 D(15,9,16,11) -136.1416 -DE/DX = 0.0 ! ! D55 D(17,9,16,11) -17.2773 -DE/DX = 0.0 ! ! D56 D(12,9,17,10) -102.1594 -DE/DX = 0.0 ! ! D57 D(15,9,17,10) 136.1502 -DE/DX = 0.0 ! ! D58 D(16,9,17,10) 17.2836 -DE/DX = 0.0 ! ! D59 D(3,10,11,4) 0.0221 -DE/DX = 0.0 ! ! D60 D(3,10,11,14) -101.5596 -DE/DX = 0.0 ! ! D61 D(3,10,11,16) 109.9074 -DE/DX = 0.0 ! ! D62 D(13,10,11,4) 101.5886 -DE/DX = 0.0 ! ! D63 D(13,10,11,14) 0.0069 -DE/DX = 0.0 ! ! D64 D(13,10,11,16) -148.5261 -DE/DX = 0.0 ! ! D65 D(17,10,11,4) -109.8746 -DE/DX = 0.0 ! ! D66 D(17,10,11,14) 148.5437 -DE/DX = 0.0 ! ! D67 D(17,10,11,16) 0.0107 -DE/DX = 0.0 ! ! D68 D(3,10,17,9) -123.811 -DE/DX = 0.0 ! ! D69 D(11,10,17,9) -10.7378 -DE/DX = 0.0 ! ! D70 D(13,10,17,9) 141.6094 -DE/DX = 0.0 ! ! D71 D(4,11,16,9) 123.7934 -DE/DX = 0.0 ! ! D72 D(10,11,16,9) 10.7214 -DE/DX = 0.0 ! ! D73 D(14,11,16,9) -141.6229 -DE/DX = 0.0 ! ! D74 D(4,18,21,3) 0.0421 -DE/DX = 0.0 ! ! D75 D(4,18,21,22) -124.1339 -DE/DX = 0.0 ! ! D76 D(4,18,21,23) 120.2127 -DE/DX = 0.0 ! ! D77 D(19,18,21,3) -120.1224 -DE/DX = 0.0 ! ! D78 D(19,18,21,22) 115.7015 -DE/DX = 0.0 ! ! D79 D(19,18,21,23) 0.0482 -DE/DX = 0.0 ! ! D80 D(20,18,21,3) 124.2223 -DE/DX = 0.0 ! ! D81 D(20,18,21,22) 0.0462 -DE/DX = 0.0 ! ! 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0000130,0.00000012|||@ ON INDUCTION, OR "WHY DO YOU BELIEVE THE SUN WILL RISE TOMORROW?": ... THE FARMER WHO HAS FED THE CHICKEN EVERY DAY THROUGHOUT ITS LIFE AT LAST WRINGS ITS NECK INSTEAD, SHOWING THAT MORE REFINED VIEWS AS TO THE UNIFORMITY OF NATURE WOULD HAVE BEEN USEFUL TO THE CHICKEN. -- BERTRAND RUSSELL Job cpu time: 0 days 0 hours 9 minutes 37.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 09 12:05:06 2018.