Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7740. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 17-Oct-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\E2Endo_TS631Gd_MO.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity gfprin t integral=grid=ultrafine pop=full ---------------------------------------------------------------------- 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 O 1.74914 -1.16428 -0.24397 C 0.62251 0.69977 -0.95578 H 0.29538 1.41451 -1.68652 C 0.6225 -0.69958 -0.95596 H 0.29523 -1.4142 -1.68674 O 1.74924 1.16423 -0.24372 C 2.40397 -0.0001 0.32814 H 2.23766 -0.00022 1.41333 H 3.44952 -0.00011 -0.00439 C -0.60028 0.70384 1.45257 H -0.13844 1.24916 2.27035 C -0.99041 1.35666 0.29104 H -0.83596 2.43004 0.18904 C -0.60039 -0.70412 1.45246 H -0.1386 -1.24962 2.27015 C -0.99068 -1.3567 0.29089 H -0.83631 -2.43007 0.18866 C -2.08098 0.77141 -0.57417 H -2.0185 1.15723 -1.60847 H -3.05448 1.13704 -0.18228 C -2.0811 -0.77115 -0.57427 H -2.01866 -1.15683 -1.60863 H -3.05467 -1.13669 -0.18246 Add virtual bond connecting atoms C12 and C2 Dist= 4.05D+00. Add virtual bond connecting atoms C16 and C4 Dist= 4.05D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.4114 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.4531 calculate D2E/DX2 analytically ! ! R3 R(2,3) 1.0732 calculate D2E/DX2 analytically ! ! R4 R(2,4) 1.3993 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.4115 calculate D2E/DX2 analytically ! ! R6 R(2,12) 2.1419 calculate D2E/DX2 analytically ! ! R7 R(4,5) 1.0732 calculate D2E/DX2 analytically ! ! R8 R(4,16) 2.1421 calculate D2E/DX2 analytically ! ! R9 R(6,7) 1.4531 calculate D2E/DX2 analytically ! ! R10 R(7,8) 1.0979 calculate D2E/DX2 analytically ! ! R11 R(7,9) 1.0972 calculate D2E/DX2 analytically ! ! R12 R(10,11) 1.086 calculate D2E/DX2 analytically ! ! R13 R(10,12) 1.3883 calculate D2E/DX2 analytically ! ! R14 R(10,14) 1.408 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.0892 calculate D2E/DX2 analytically ! ! R16 R(12,18) 1.5101 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.086 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.3883 calculate D2E/DX2 analytically ! ! R19 R(16,17) 1.0892 calculate D2E/DX2 analytically ! ! R20 R(16,21) 1.5101 calculate D2E/DX2 analytically ! ! R21 R(18,19) 1.1057 calculate D2E/DX2 analytically ! ! R22 R(18,20) 1.1113 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(4,1,7) 107.1306 calculate D2E/DX2 analytically ! ! A2 A(3,2,4) 131.7496 calculate D2E/DX2 analytically ! ! A3 A(3,2,6) 111.5704 calculate D2E/DX2 analytically ! ! A4 A(3,2,12) 87.855 calculate D2E/DX2 analytically ! ! A5 A(4,2,6) 109.2164 calculate D2E/DX2 analytically ! ! A6 A(4,2,12) 107.8643 calculate D2E/DX2 analytically ! ! A7 A(6,2,12) 101.9198 calculate D2E/DX2 analytically ! ! A8 A(1,4,2) 109.218 calculate D2E/DX2 analytically ! ! A9 A(1,4,5) 111.572 calculate D2E/DX2 analytically ! ! A10 A(1,4,16) 101.9173 calculate D2E/DX2 analytically ! ! A11 A(2,4,5) 131.7549 calculate D2E/DX2 analytically ! ! A12 A(2,4,16) 107.8597 calculate D2E/DX2 analytically ! ! A13 A(5,4,16) 87.8469 calculate D2E/DX2 analytically ! ! A14 A(2,6,7) 107.1303 calculate D2E/DX2 analytically ! ! A15 A(1,7,6) 106.4977 calculate D2E/DX2 analytically ! ! A16 A(1,7,8) 108.7131 calculate D2E/DX2 analytically ! ! A17 A(1,7,9) 108.0665 calculate D2E/DX2 analytically ! ! A18 A(6,7,8) 108.7141 calculate D2E/DX2 analytically ! ! A19 A(6,7,9) 108.0667 calculate D2E/DX2 analytically ! ! A20 A(8,7,9) 116.3553 calculate D2E/DX2 analytically ! ! A21 A(11,10,12) 120.8893 calculate D2E/DX2 analytically ! ! A22 A(11,10,14) 120.1469 calculate D2E/DX2 analytically ! ! A23 A(12,10,14) 118.0423 calculate D2E/DX2 analytically ! ! A24 A(2,12,10) 97.5386 calculate D2E/DX2 analytically ! ! A25 A(2,12,13) 98.1022 calculate D2E/DX2 analytically ! ! A26 A(2,12,18) 95.2473 calculate D2E/DX2 analytically ! ! A27 A(10,12,13) 120.1238 calculate D2E/DX2 analytically ! ! A28 A(10,12,18) 120.0029 calculate D2E/DX2 analytically ! ! A29 A(13,12,18) 115.5098 calculate D2E/DX2 analytically ! ! A30 A(10,14,15) 120.1458 calculate D2E/DX2 analytically ! ! A31 A(10,14,16) 118.0432 calculate D2E/DX2 analytically ! ! A32 A(15,14,16) 120.8895 calculate D2E/DX2 analytically ! ! A33 A(4,16,14) 97.5326 calculate D2E/DX2 analytically ! ! A34 A(4,16,17) 98.1022 calculate D2E/DX2 analytically ! ! A35 A(4,16,21) 95.2422 calculate D2E/DX2 analytically ! ! A36 A(14,16,17) 120.1253 calculate D2E/DX2 analytically ! ! A37 A(14,16,21) 120.0049 calculate D2E/DX2 analytically ! ! A38 A(17,16,21) 115.5108 calculate D2E/DX2 analytically ! ! A39 A(12,18,19) 111.0949 calculate D2E/DX2 analytically ! ! A40 A(12,18,20) 107.6426 calculate D2E/DX2 analytically ! ! A41 A(12,18,21) 112.8083 calculate D2E/DX2 analytically ! ! A42 A(19,18,20) 105.3414 calculate D2E/DX2 analytically ! ! A43 A(19,18,21) 110.4188 calculate D2E/DX2 analytically ! ! A44 A(20,18,21) 109.2064 calculate D2E/DX2 analytically ! ! A45 A(16,21,18) 112.8089 calculate D2E/DX2 analytically ! ! A46 A(16,21,22) 111.0954 calculate D2E/DX2 analytically ! ! A47 A(16,21,23) 107.6415 calculate D2E/DX2 analytically ! ! A48 A(18,21,22) 110.4185 calculate D2E/DX2 analytically ! ! A49 A(18,21,23) 109.2064 calculate D2E/DX2 analytically ! ! A50 A(22,21,23) 105.3416 calculate D2E/DX2 analytically ! ! D1 D(7,1,4,2) 5.5227 calculate D2E/DX2 analytically ! ! D2 D(7,1,4,5) 159.1838 calculate D2E/DX2 analytically ! ! D3 D(7,1,4,16) -108.4004 calculate D2E/DX2 analytically ! ! D4 D(4,1,7,6) -8.7402 calculate D2E/DX2 analytically ! ! D5 D(4,1,7,8) 108.2361 calculate D2E/DX2 analytically ! ! D6 D(4,1,7,9) -124.6416 calculate D2E/DX2 analytically ! ! D7 D(3,2,4,1) 146.4074 calculate D2E/DX2 analytically ! ! D8 D(3,2,4,5) -0.0135 calculate D2E/DX2 analytically ! ! D9 D(3,2,4,16) -103.589 calculate D2E/DX2 analytically ! ! D10 D(6,2,4,1) 0.0042 calculate D2E/DX2 analytically ! ! D11 D(6,2,4,5) -146.4167 calculate D2E/DX2 analytically ! ! D12 D(6,2,4,16) 110.0079 calculate D2E/DX2 analytically ! ! D13 D(12,2,4,1) -110.0038 calculate D2E/DX2 analytically ! ! D14 D(12,2,4,5) 103.5753 calculate D2E/DX2 analytically ! ! D15 D(12,2,4,16) -0.0002 calculate D2E/DX2 analytically ! ! D16 D(3,2,6,7) -159.1752 calculate D2E/DX2 analytically ! ! D17 D(4,2,6,7) -5.5294 calculate D2E/DX2 analytically ! ! D18 D(12,2,6,7) 108.3994 calculate D2E/DX2 analytically ! ! D19 D(3,2,12,10) -169.2689 calculate D2E/DX2 analytically ! ! D20 D(3,2,12,13) -47.2506 calculate D2E/DX2 analytically ! ! D21 D(3,2,12,18) 69.4874 calculate D2E/DX2 analytically ! ! D22 D(4,2,12,10) 57.2571 calculate D2E/DX2 analytically ! ! D23 D(4,2,12,13) 179.2754 calculate D2E/DX2 analytically ! ! D24 D(4,2,12,18) -63.9866 calculate D2E/DX2 analytically ! ! D25 D(6,2,12,10) -57.6701 calculate D2E/DX2 analytically ! ! D26 D(6,2,12,13) 64.3481 calculate D2E/DX2 analytically ! ! D27 D(6,2,12,18) -178.9139 calculate D2E/DX2 analytically ! ! D28 D(1,4,16,14) 57.6694 calculate D2E/DX2 analytically ! ! D29 D(1,4,16,17) -64.349 calculate D2E/DX2 analytically ! ! D30 D(1,4,16,21) 178.913 calculate D2E/DX2 analytically ! ! D31 D(2,4,16,14) -57.2568 calculate D2E/DX2 analytically ! ! D32 D(2,4,16,17) -179.2752 calculate D2E/DX2 analytically ! ! D33 D(2,4,16,21) 63.9868 calculate D2E/DX2 analytically ! ! D34 D(5,4,16,14) 169.2679 calculate D2E/DX2 analytically ! ! D35 D(5,4,16,17) 47.2495 calculate D2E/DX2 analytically ! ! D36 D(5,4,16,21) -69.4885 calculate D2E/DX2 analytically ! ! D37 D(2,6,7,1) 8.7426 calculate D2E/DX2 analytically ! ! D38 D(2,6,7,8) -108.2329 calculate D2E/DX2 analytically ! ! D39 D(2,6,7,9) 124.6439 calculate D2E/DX2 analytically ! ! D40 D(11,10,12,2) 103.9263 calculate D2E/DX2 analytically ! ! D41 D(11,10,12,13) -0.0284 calculate D2E/DX2 analytically ! ! D42 D(11,10,12,18) -155.5327 calculate D2E/DX2 analytically ! ! D43 D(14,10,12,2) -65.1031 calculate D2E/DX2 analytically ! ! D44 D(14,10,12,13) -169.0577 calculate D2E/DX2 analytically ! ! D45 D(14,10,12,18) 35.438 calculate D2E/DX2 analytically ! ! D46 D(11,10,14,15) -0.0026 calculate D2E/DX2 analytically ! ! D47 D(11,10,14,16) -169.1168 calculate D2E/DX2 analytically ! ! D48 D(12,10,14,15) 169.1112 calculate D2E/DX2 analytically ! ! D49 D(12,10,14,16) -0.003 calculate D2E/DX2 analytically ! ! D50 D(2,12,18,19) -56.4854 calculate D2E/DX2 analytically ! ! D51 D(2,12,18,20) -171.3362 calculate D2E/DX2 analytically ! ! D52 D(2,12,18,21) 68.1174 calculate D2E/DX2 analytically ! ! D53 D(10,12,18,19) -158.3243 calculate D2E/DX2 analytically ! ! D54 D(10,12,18,20) 86.8249 calculate D2E/DX2 analytically ! ! D55 D(10,12,18,21) -33.7215 calculate D2E/DX2 analytically ! ! D56 D(13,12,18,19) 45.0892 calculate D2E/DX2 analytically ! ! D57 D(13,12,18,20) -69.7615 calculate D2E/DX2 analytically ! ! D58 D(13,12,18,21) 169.6921 calculate D2E/DX2 analytically ! ! D59 D(10,14,16,4) 65.0992 calculate D2E/DX2 analytically ! ! D60 D(10,14,16,17) 169.0506 calculate D2E/DX2 analytically ! ! D61 D(10,14,16,21) -35.4326 calculate D2E/DX2 analytically ! ! D62 D(15,14,16,4) -103.9304 calculate D2E/DX2 analytically ! ! D63 D(15,14,16,17) 0.021 calculate D2E/DX2 analytically ! ! D64 D(15,14,16,21) 155.5377 calculate D2E/DX2 analytically ! ! D65 D(4,16,21,18) -68.1124 calculate D2E/DX2 analytically ! ! D66 D(4,16,21,22) 56.4908 calculate D2E/DX2 analytically ! ! D67 D(4,16,21,23) 171.3415 calculate D2E/DX2 analytically ! ! D68 D(14,16,21,18) 33.7168 calculate D2E/DX2 analytically ! ! D69 D(14,16,21,22) 158.3201 calculate D2E/DX2 analytically ! ! D70 D(14,16,21,23) -86.8292 calculate D2E/DX2 analytically ! ! D71 D(17,16,21,18) -169.6847 calculate D2E/DX2 analytically ! ! D72 D(17,16,21,22) -45.0815 calculate D2E/DX2 analytically ! ! D73 D(17,16,21,23) 69.7692 calculate D2E/DX2 analytically ! ! D74 D(12,18,21,16) 0.0023 calculate D2E/DX2 analytically ! ! D75 D(12,18,21,22) -124.9702 calculate D2E/DX2 analytically ! ! D76 D(12,18,21,23) 119.6489 calculate D2E/DX2 analytically ! ! D77 D(19,18,21,16) 124.9741 calculate D2E/DX2 analytically ! ! D78 D(19,18,21,22) 0.0015 calculate D2E/DX2 analytically ! ! D79 D(19,18,21,23) -115.3794 calculate D2E/DX2 analytically ! ! D80 D(20,18,21,16) -119.6452 calculate D2E/DX2 analytically ! ! D81 D(20,18,21,22) 115.3823 calculate D2E/DX2 analytically ! ! D82 D(20,18,21,23) 0.0013 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 8 0 1.749135 -1.164276 -0.243968 2 6 0 0.622509 0.699765 -0.955775 3 1 0 0.295383 1.414511 -1.686515 4 6 0 0.622501 -0.699579 -0.955959 5 1 0 0.295225 -1.414195 -1.686741 6 8 0 1.749235 1.164233 -0.243723 7 6 0 2.403966 -0.000102 0.328138 8 1 0 2.237663 -0.000219 1.413326 9 1 0 3.449515 -0.000113 -0.004386 10 6 0 -0.600275 0.703840 1.452566 11 1 0 -0.138443 1.249158 2.270346 12 6 0 -0.990410 1.356655 0.291040 13 1 0 -0.835961 2.430041 0.189040 14 6 0 -0.600388 -0.704116 1.452460 15 1 0 -0.138600 -1.249615 2.270149 16 6 0 -0.990679 -1.356702 0.290886 17 1 0 -0.836310 -2.430070 0.188660 18 6 0 -2.080978 0.771409 -0.574167 19 1 0 -2.018499 1.157226 -1.608472 20 1 0 -3.054478 1.137044 -0.182279 21 6 0 -2.081102 -0.771154 -0.574273 22 1 0 -2.018657 -1.156834 -1.608632 23 1 0 -3.054672 -1.136688 -0.182457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.291420 0.000000 3 H 3.293096 1.073245 0.000000 4 C 1.411446 1.399344 2.260552 0.000000 5 H 2.063470 2.260587 2.828706 1.073232 0.000000 6 O 2.328509 1.411474 2.063486 2.291420 3.293135 7 C 1.453069 2.304742 3.241308 2.304732 3.241325 8 H 2.083341 2.951498 3.922107 2.951502 3.922092 9 H 2.074600 3.063810 3.844381 3.063781 3.844410 10 C 3.447871 2.700986 3.340821 3.043971 3.891432 11 H 3.963507 3.359872 3.984005 3.845212 4.789578 12 C 3.761174 2.141859 2.359520 2.895615 3.638968 13 H 4.448520 2.536058 2.414321 3.637672 4.424510 14 C 2.934259 3.044003 3.891549 2.701104 3.340796 15 H 3.145093 3.845251 4.789687 3.359998 3.984002 16 C 2.798156 2.895789 3.639188 2.142144 2.359632 17 H 2.911001 3.637822 4.424682 2.536313 2.414436 18 C 4.304146 2.731227 2.701479 3.101350 3.414825 19 H 4.631016 2.758660 2.329450 3.293688 3.460007 20 H 5.326779 3.782822 3.682565 4.182337 4.471324 21 C 3.864500 3.101396 3.414952 2.731351 2.701484 22 H 4.007321 3.293773 3.460153 2.758764 2.329460 23 H 4.804280 4.182373 4.471429 3.782984 3.682620 6 7 8 9 10 6 O 0.000000 7 C 1.453057 0.000000 8 H 2.083344 1.097857 0.000000 9 H 2.074593 1.097153 1.865072 0.000000 10 C 2.934204 3.284104 2.924232 4.361084 0.000000 11 H 3.145009 3.434627 2.818032 4.428152 1.086013 12 C 2.797973 3.655674 3.677103 4.651992 1.388350 13 H 2.910806 4.052415 4.105144 4.930352 2.152165 14 C 3.447969 3.284186 2.924301 4.361162 1.407956 15 H 3.963601 3.434724 2.818113 4.428243 2.167388 16 C 3.761389 3.655867 3.677242 4.652187 2.397446 17 H 4.448709 4.052603 4.105276 4.930543 3.387412 18 C 3.864458 4.639408 4.816243 5.613043 2.510915 19 H 4.007294 4.964682 5.346574 5.814783 3.403949 20 H 4.804183 5.598950 5.643233 6.605051 2.980519 21 C 4.304238 4.639472 4.816287 5.613110 2.911448 22 H 4.631127 4.964746 5.346611 5.814853 3.852901 23 H 5.326867 5.599041 5.643305 6.605147 3.476335 11 12 13 14 15 11 H 0.000000 12 C 2.157558 0.000000 13 H 2.492559 1.089227 0.000000 14 C 2.167397 2.397455 3.387427 0.000000 15 H 2.498773 3.381582 4.284530 1.086017 0.000000 16 C 3.381579 2.713357 3.791271 1.388326 2.157542 17 H 4.284525 3.791242 4.860111 2.152154 2.492563 18 C 3.477491 1.510111 2.209890 2.911449 3.993433 19 H 4.311414 2.169075 2.499901 3.852913 4.936659 20 H 3.811981 2.128999 2.594521 3.476320 4.495875 21 C 3.993425 2.542823 3.518618 2.510907 3.477496 22 H 4.936646 3.314162 4.182830 3.403928 4.311399 23 H 4.495875 3.271412 4.216900 2.980534 3.812021 16 17 18 19 20 16 C 0.000000 17 H 1.089219 0.000000 18 C 2.542818 3.518604 0.000000 19 H 3.314183 4.182816 1.105688 0.000000 20 H 3.271379 4.216891 1.111291 1.762863 0.000000 21 C 1.510096 2.209881 1.542563 2.189095 2.177691 22 H 2.169068 2.499867 2.189092 2.314060 2.892972 23 H 2.128973 2.594551 2.177694 2.892960 2.273732 21 22 23 21 C 0.000000 22 H 1.105688 0.000000 23 H 1.111294 1.762869 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 8 0 1.749135 -1.164276 -0.243968 2 6 0 0.622509 0.699765 -0.955775 3 1 0 0.295383 1.414511 -1.686515 4 6 0 0.622501 -0.699579 -0.955959 5 1 0 0.295225 -1.414195 -1.686741 6 8 0 1.749235 1.164233 -0.243723 7 6 0 2.403966 -0.000102 0.328138 8 1 0 2.237663 -0.000219 1.413326 9 1 0 3.449515 -0.000113 -0.004386 10 6 0 -0.600275 0.703840 1.452566 11 1 0 -0.138443 1.249158 2.270346 12 6 0 -0.990410 1.356655 0.291040 13 1 0 -0.835961 2.430041 0.189040 14 6 0 -0.600388 -0.704116 1.452460 15 1 0 -0.138600 -1.249615 2.270149 16 6 0 -0.990679 -1.356702 0.290886 17 1 0 -0.836310 -2.430070 0.188660 18 6 0 -2.080978 0.771409 -0.574167 19 1 0 -2.018499 1.157226 -1.608472 20 1 0 -3.054478 1.137044 -0.182279 21 6 0 -2.081102 -0.771154 -0.574273 22 1 0 -2.018657 -1.156834 -1.608632 23 1 0 -3.054672 -1.136688 -0.182457 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533615 1.0814485 0.9943023 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom O1 Shell 1 S 6 bf 1 - 1 3.305386149626 -2.200163037879 -0.461032866506 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 O1 Shell 2 SP 3 bf 2 - 5 3.305386149626 -2.200163037879 -0.461032866506 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 O1 Shell 3 SP 1 bf 6 - 9 3.305386149626 -2.200163037879 -0.461032866506 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O1 Shell 4 D 1 bf 10 - 15 3.305386149626 -2.200163037879 -0.461032866506 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 1.176371876081 1.322364146388 -1.806153155977 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 1.176371876081 1.322364146388 -1.806153155977 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 1.176371876081 1.322364146388 -1.806153155977 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 1.176371876081 1.322364146388 -1.806153155977 0.8000000000D+00 0.1000000000D+01 Atom H3 Shell 9 S 3 bf 31 - 31 0.558193448082 2.673038397235 -3.187051630322 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H3 Shell 10 S 1 bf 32 - 32 0.558193448082 2.673038397235 -3.187051630322 0.1612777588D+00 0.1000000000D+01 Atom C4 Shell 11 S 6 bf 33 - 33 1.176356517563 -1.322012779307 -1.806500865585 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 12 SP 3 bf 34 - 37 1.176356517563 -1.322012779307 -1.806500865585 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 13 SP 1 bf 38 - 41 1.176356517563 -1.322012779307 -1.806500865585 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 14 D 1 bf 42 - 47 1.176356517563 -1.322012779307 -1.806500865585 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 15 S 3 bf 48 - 48 0.557894384772 -2.672441253189 -3.187478708428 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 16 S 1 bf 49 - 49 0.557894384772 -2.672441253189 -3.187478708428 0.1612777588D+00 0.1000000000D+01 Atom O6 Shell 17 S 6 bf 50 - 50 3.305575522779 2.200081270063 -0.460569883603 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 O6 Shell 18 SP 3 bf 51 - 54 3.305575522779 2.200081270063 -0.460569883603 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 O6 Shell 19 SP 1 bf 55 - 58 3.305575522779 2.200081270063 -0.460569883603 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O6 Shell 20 D 1 bf 59 - 64 3.305575522779 2.200081270063 -0.460569883603 0.8000000000D+00 0.1000000000D+01 Atom C7 Shell 21 S 6 bf 65 - 65 4.542837603205 -0.000193119494 0.620090792475 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C7 Shell 22 SP 3 bf 66 - 69 4.542837603205 -0.000193119494 0.620090792475 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C7 Shell 23 SP 1 bf 70 - 73 4.542837603205 -0.000193119494 0.620090792475 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 24 D 1 bf 74 - 79 4.542837603205 -0.000193119494 0.620090792475 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 4.228570478108 -0.000414188845 2.670798915169 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 26 S 1 bf 81 - 81 4.228570478108 -0.000414188845 2.670798915169 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 27 S 3 bf 82 - 82 6.518638871716 -0.000214086332 -0.008288500137 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 28 S 1 bf 83 - 83 6.518638871716 -0.000214086332 -0.008288500137 0.1612777588D+00 0.1000000000D+01 Atom C10 Shell 29 S 6 bf 84 - 84 -1.134355002892 1.330064990718 2.744951768623 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 -1.134355002892 1.330064990718 2.744951768623 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 -1.134355002892 1.330064990718 2.744951768623 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 32 D 1 bf 93 - 98 -1.134355002892 1.330064990718 2.744951768623 0.8000000000D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 -0.261618909686 2.360566586608 4.290332005574 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 -0.261618909686 2.360566586608 4.290332005574 0.1612777588D+00 0.1000000000D+01 Atom C12 Shell 35 S 6 bf 101 - 101 -1.871603195451 2.563706623267 0.549985732397 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C12 Shell 36 SP 3 bf 102 - 105 -1.871603195451 2.563706623267 0.549985732397 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C12 Shell 37 SP 1 bf 106 - 109 -1.871603195451 2.563706623267 0.549985732397 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 38 D 1 bf 110 - 115 -1.871603195451 2.563706623267 0.549985732397 0.8000000000D+00 0.1000000000D+01 Atom H13 Shell 39 S 3 bf 116 - 116 -1.579736699314 4.592112171573 0.357233666843 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 -1.579736699314 4.592112171573 0.357233666843 0.1612777588D+00 0.1000000000D+01 Atom C14 Shell 41 S 6 bf 118 - 118 -1.134568784135 -1.330586256416 2.744751457653 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 C14 Shell 42 SP 3 bf 119 - 122 -1.134568784135 -1.330586256416 2.744751457653 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 C14 Shell 43 SP 1 bf 123 - 126 -1.134568784135 -1.330586256416 2.744751457653 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C14 Shell 44 D 1 bf 127 - 132 -1.134568784135 -1.330586256416 2.744751457653 0.8000000000D+00 0.1000000000D+01 Atom H15 Shell 45 S 3 bf 133 - 133 -0.261916026517 -2.361430051614 4.289959729526 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 46 S 1 bf 134 - 134 -0.261916026517 -2.361430051614 4.289959729526 0.1612777588D+00 0.1000000000D+01 Atom C16 Shell 47 S 6 bf 135 - 135 -1.872111998520 -2.563795007435 0.549694714572 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C16 Shell 48 SP 3 bf 136 - 139 -1.872111998520 -2.563795007435 0.549694714572 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C16 Shell 49 SP 1 bf 140 - 143 -1.872111998520 -2.563795007435 0.549694714572 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 50 D 1 bf 144 - 149 -1.872111998520 -2.563795007435 0.549694714572 0.8000000000D+00 0.1000000000D+01 Atom H17 Shell 51 S 3 bf 150 - 150 -1.580397049749 -4.592166593792 0.356515570912 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 52 S 1 bf 151 - 151 -1.580397049749 -4.592166593792 0.356515570912 0.1612777588D+00 0.1000000000D+01 Atom C18 Shell 53 S 6 bf 152 - 152 -3.932478145411 1.457752150495 -1.085018545859 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 -3.932478145411 1.457752150495 -1.085018545859 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 -3.932478145411 1.457752150495 -1.085018545859 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C18 Shell 56 D 1 bf 161 - 166 -3.932478145411 1.457752150495 -1.085018545859 0.8000000000D+00 0.1000000000D+01 Atom H19 Shell 57 S 3 bf 167 - 167 -3.814409879988 2.186840607159 -3.039571733733 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 -3.814409879988 2.186840607159 -3.039571733733 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 59 S 3 bf 169 - 169 -5.772126472881 2.148702332549 -0.344457551094 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 -5.772126472881 2.148702332549 -0.344457551094 0.1612777588D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 -3.932712736797 -1.457269462206 -1.085218856829 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 -3.932712736797 -1.457269462206 -1.085218856829 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 -3.932712736797 -1.457269462206 -1.085218856829 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 -3.932712736797 -1.457269462206 -1.085218856829 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 -3.814708854772 -2.186099047879 -3.039874089914 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 -3.814708854772 -2.186099047879 -3.039874089914 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 -5.772493470868 -2.148028446995 -0.344793922346 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 -5.772493470868 -2.148028446995 -0.344793922346 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 658.6057935043 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= 9.75D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.485118455 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= 1.52D-01 2.13D-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= 2.90D-02 4.07D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.87D-04 2.15D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 7.27D-07 1.07D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.02D-09 4.36D-06. 53 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.01D-13 1.11D-07. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 6.69D-16 3.18D-09. InvSVY: IOpt=1 It= 1 EMax= 7.77D-16 Solved reduced A of dimension 387 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 -- -19.16391 -19.16390 -10.28646 -10.24268 -10.24215 Alpha occ. eigenvalues -- -10.18713 -10.18712 -10.18683 -10.18667 -10.16897 Alpha occ. eigenvalues -- -10.16846 -1.08230 -0.99338 -0.83719 -0.75777 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 -0.42538 -0.41044 -0.39915 Alpha occ. eigenvalues -- -0.39271 -0.38372 -0.36042 -0.35580 -0.34228 Alpha occ. eigenvalues -- -0.33182 -0.32312 -0.31942 -0.27335 -0.19884 Alpha occ. eigenvalues -- -0.18687 Alpha virt. eigenvalues -- 0.00593 0.01909 0.07806 0.10110 0.10698 Alpha virt. eigenvalues -- 0.11331 0.12969 0.13654 0.14143 0.14559 Alpha virt. eigenvalues -- 0.16578 0.17116 0.17747 0.18604 0.19400 Alpha virt. eigenvalues -- 0.20106 0.20491 0.24264 0.24355 0.24620 Alpha virt. eigenvalues -- 0.30902 0.31326 0.32776 0.36082 0.43473 Alpha virt. eigenvalues -- 0.46752 0.47746 0.49765 0.50620 0.52494 Alpha virt. eigenvalues -- 0.53579 0.53751 0.56729 0.56855 0.57742 Alpha virt. eigenvalues -- 0.58340 0.60443 0.64146 0.65226 0.65946 Alpha virt. eigenvalues -- 0.68821 0.70220 0.72662 0.74490 0.77438 Alpha virt. eigenvalues -- 0.77591 0.80107 0.81626 0.83722 0.83794 Alpha virt. eigenvalues -- 0.84858 0.84876 0.86325 0.86489 0.88050 Alpha virt. eigenvalues -- 0.88423 0.89238 0.89326 0.90782 0.93822 Alpha virt. eigenvalues -- 0.94483 0.95440 0.96256 0.98252 1.02986 Alpha virt. eigenvalues -- 1.06448 1.08627 1.12204 1.14492 1.14720 Alpha virt. eigenvalues -- 1.19659 1.22468 1.23177 1.24549 1.29744 Alpha virt. eigenvalues -- 1.34489 1.37463 1.43125 1.44014 1.46358 Alpha virt. eigenvalues -- 1.47633 1.48044 1.54389 1.58077 1.63308 Alpha virt. eigenvalues -- 1.65282 1.65746 1.71053 1.72673 1.75629 Alpha virt. eigenvalues -- 1.76378 1.78710 1.85412 1.86716 1.89051 Alpha virt. eigenvalues -- 1.90426 1.93704 1.97111 1.98522 1.99432 Alpha virt. eigenvalues -- 2.01699 2.02782 2.02906 2.07053 2.09494 Alpha virt. eigenvalues -- 2.12022 2.15213 2.17241 2.19875 2.24158 Alpha virt. eigenvalues -- 2.24886 2.28818 2.29746 2.31931 2.32812 Alpha virt. eigenvalues -- 2.36713 2.40700 2.41054 2.44797 2.45853 Alpha virt. eigenvalues -- 2.46222 2.51507 2.54844 2.59470 2.63290 Alpha virt. eigenvalues -- 2.65853 2.68554 2.69546 2.70090 2.73518 Alpha virt. eigenvalues -- 2.75551 2.83975 2.85336 2.86958 2.93931 Alpha virt. eigenvalues -- 3.12534 3.13299 4.01601 4.11845 4.15138 Alpha virt. eigenvalues -- 4.24721 4.28718 4.38999 4.42131 4.46474 Alpha virt. eigenvalues -- 4.52190 4.64571 4.89269 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16391 -19.16390 -10.28646 -10.24268 -10.24215 1 1 O 1S 0.96382 0.23780 -0.00008 -0.00004 -0.00015 2 2S 0.02496 0.00622 -0.00008 0.00002 -0.00046 3 2PX -0.00024 -0.00005 -0.00008 0.00008 0.00005 4 2PY 0.00084 0.00019 0.00000 0.00003 -0.00004 5 2PZ -0.00009 -0.00001 -0.00006 0.00007 0.00001 6 3S 0.01268 0.00297 0.00171 0.00046 0.00429 7 3PX -0.00039 0.00001 0.00059 -0.00045 -0.00080 8 3PY 0.00035 0.00019 -0.00011 -0.00060 0.00050 9 3PZ -0.00015 -0.00002 0.00043 -0.00024 -0.00001 10 4XX -0.00796 -0.00194 -0.00019 -0.00019 -0.00042 11 4YY -0.00802 -0.00201 -0.00051 -0.00004 -0.00042 12 4ZZ -0.00795 -0.00194 -0.00007 -0.00008 -0.00036 13 4XY -0.00001 0.00001 -0.00017 0.00008 0.00015 14 4XZ -0.00003 -0.00003 -0.00017 -0.00028 -0.00034 15 4YZ -0.00002 0.00000 -0.00018 0.00005 0.00012 16 2 C 1S -0.00001 0.00000 -0.00015 0.70334 -0.70118 17 2S 0.00001 0.00025 -0.00042 0.03476 -0.03575 18 2PX -0.00011 0.00026 0.00001 0.00032 -0.00027 19 2PY -0.00001 0.00015 0.00014 0.00022 0.00013 20 2PZ -0.00007 0.00016 0.00000 0.00053 -0.00063 21 3S 0.00064 -0.00200 0.00097 -0.00810 0.02100 22 3PX 0.00071 -0.00098 0.00072 0.00015 0.00040 23 3PY 0.00015 -0.00072 -0.00052 -0.00077 -0.00507 24 3PZ 0.00054 -0.00062 0.00075 -0.00104 0.00366 25 4XX -0.00007 0.00012 0.00007 -0.00635 0.00604 26 4YY -0.00012 0.00007 -0.00004 -0.00638 0.00571 27 4ZZ -0.00004 0.00005 -0.00006 -0.00634 0.00599 28 4XY 0.00000 0.00010 -0.00004 0.00007 0.00005 29 4XZ -0.00003 0.00007 0.00015 0.00017 -0.00015 30 4YZ 0.00001 0.00007 0.00001 -0.00011 0.00003 31 3 H 1S 0.00003 0.00012 0.00006 -0.00022 0.00011 32 2S 0.00009 0.00012 0.00034 0.00161 -0.00052 33 4 C 1S 0.00001 0.00000 -0.00015 0.70082 0.70370 34 2S 0.00022 0.00013 -0.00042 0.03463 0.03588 35 2PX 0.00028 0.00002 0.00001 0.00032 0.00027 36 2PY -0.00014 -0.00006 -0.00014 -0.00022 0.00013 37 2PZ 0.00017 0.00001 0.00000 0.00053 0.00063 38 3S -0.00207 -0.00036 0.00097 -0.00802 -0.02103 39 3PX -0.00120 0.00017 0.00072 0.00015 -0.00040 40 3PY 0.00071 0.00020 0.00052 0.00079 -0.00507 41 3PZ -0.00080 0.00019 0.00075 -0.00103 -0.00367 42 4XX 0.00014 0.00000 0.00007 -0.00632 -0.00606 43 4YY 0.00012 -0.00008 -0.00004 -0.00636 -0.00573 44 4ZZ 0.00006 -0.00002 -0.00006 -0.00632 -0.00602 45 4XY -0.00009 -0.00004 0.00004 -0.00007 0.00005 46 4XZ 0.00008 0.00000 0.00015 0.00017 0.00015 47 4YZ -0.00006 -0.00004 -0.00001 0.00011 0.00003 48 5 H 1S 0.00009 0.00009 0.00006 -0.00022 -0.00011 49 2S 0.00006 0.00014 0.00034 0.00161 0.00052 50 6 O 1S -0.23779 0.96382 -0.00008 -0.00004 0.00015 51 2S -0.00611 0.02499 -0.00008 0.00002 0.00046 52 2PX 0.00006 -0.00023 -0.00008 0.00008 -0.00005 53 2PY 0.00022 -0.00083 0.00000 -0.00003 -0.00004 54 2PZ 0.00004 -0.00009 -0.00006 0.00007 -0.00001 55 3S -0.00326 0.01260 0.00171 0.00047 -0.00429 56 3PX 0.00019 -0.00034 0.00059 -0.00046 0.00080 57 3PY -0.00001 -0.00040 0.00011 0.00059 0.00050 58 3PZ 0.00005 -0.00014 0.00043 -0.00024 0.00001 59 4XX 0.00198 -0.00795 -0.00019 -0.00020 0.00042 60 4YY 0.00195 -0.00803 -0.00051 -0.00005 0.00042 61 4ZZ 0.00198 -0.00794 -0.00007 -0.00009 0.00036 62 4XY -0.00001 0.00001 0.00017 -0.00008 0.00015 63 4XZ -0.00001 -0.00004 -0.00017 -0.00028 0.00034 64 4YZ -0.00001 0.00001 0.00018 -0.00005 0.00012 65 7 C 1S 0.00001 0.00002 0.99308 0.00003 0.00000 66 2S 0.00014 0.00023 0.04856 -0.00063 0.00000 67 2PX -0.00009 -0.00016 -0.00075 -0.00005 0.00000 68 2PY -0.00034 0.00021 0.00000 0.00000 0.00012 69 2PZ -0.00009 -0.00016 -0.00055 -0.00008 0.00000 70 3S -0.00141 -0.00234 -0.01419 0.00283 0.00001 71 3PX 0.00030 0.00049 0.00099 -0.00136 0.00000 72 3PY 0.00092 -0.00056 0.00000 0.00000 0.00018 73 3PZ 0.00030 0.00050 0.00022 -0.00067 0.00000 74 4XX 0.00007 0.00012 -0.00869 0.00008 0.00000 75 4YY 0.00022 0.00037 -0.00878 -0.00001 0.00000 76 4ZZ 0.00006 0.00010 -0.00871 -0.00005 0.00000 77 4XY 0.00015 -0.00009 0.00000 0.00000 0.00000 78 4XZ 0.00006 0.00009 -0.00003 0.00022 0.00000 79 4YZ 0.00015 -0.00009 0.00000 0.00000 0.00002 80 8 H 1S 0.00008 0.00013 -0.00007 -0.00013 0.00000 81 2S 0.00001 0.00002 0.00284 -0.00028 0.00000 82 9 H 1S 0.00009 0.00014 -0.00019 -0.00008 0.00000 83 2S 0.00004 0.00007 0.00242 0.00011 0.00000 84 10 C 1S -0.00002 0.00002 -0.00006 -0.00014 0.00016 85 2S -0.00007 0.00004 -0.00013 -0.00024 0.00048 86 2PX -0.00003 0.00005 -0.00009 -0.00004 0.00000 87 2PY 0.00000 0.00002 0.00002 0.00005 0.00004 88 2PZ 0.00001 -0.00003 -0.00001 0.00016 -0.00016 89 3S 0.00081 -0.00044 0.00131 -0.00004 -0.00142 90 3PX 0.00005 -0.00004 0.00006 0.00006 -0.00032 91 3PY -0.00024 0.00016 0.00025 -0.00031 0.00161 92 3PZ -0.00025 0.00017 -0.00036 -0.00015 -0.00004 93 4XX -0.00005 0.00006 -0.00011 -0.00013 0.00018 94 4YY -0.00003 0.00005 -0.00006 -0.00013 0.00015 95 4ZZ -0.00003 0.00003 -0.00004 -0.00011 0.00011 96 4XY -0.00002 0.00000 0.00002 -0.00006 0.00008 97 4XZ 0.00000 -0.00002 0.00002 -0.00006 0.00005 98 4YZ 0.00001 0.00000 -0.00001 -0.00004 -0.00003 99 11 H 1S -0.00002 0.00002 -0.00003 0.00008 0.00000 100 2S 0.00002 -0.00002 -0.00023 -0.00002 -0.00006 101 12 C 1S 0.00000 -0.00001 0.00005 -0.00007 0.00019 102 2S 0.00004 -0.00009 0.00017 -0.00048 0.00101 103 2PX -0.00001 0.00007 0.00002 -0.00004 -0.00003 104 2PY 0.00001 0.00000 -0.00004 0.00005 -0.00009 105 2PZ 0.00000 0.00002 0.00000 -0.00005 0.00014 106 3S -0.00051 0.00080 -0.00123 0.00202 -0.00438 107 3PX -0.00002 -0.00026 -0.00029 0.00111 -0.00154 108 3PY 0.00024 -0.00028 0.00060 -0.00031 0.00116 109 3PZ 0.00000 -0.00034 -0.00042 -0.00013 -0.00011 110 4XX -0.00002 0.00004 0.00004 -0.00004 0.00007 111 4YY -0.00001 0.00000 0.00004 -0.00019 0.00026 112 4ZZ 0.00000 0.00002 0.00005 -0.00011 0.00018 113 4XY 0.00000 0.00002 0.00004 -0.00010 0.00017 114 4XZ -0.00001 0.00000 -0.00003 -0.00010 0.00014 115 4YZ 0.00000 0.00002 0.00001 0.00001 -0.00004 116 13 H 1S 0.00000 0.00002 0.00001 -0.00010 0.00014 117 2S -0.00004 0.00003 -0.00016 -0.00016 0.00019 118 14 C 1S 0.00003 -0.00001 -0.00006 -0.00014 -0.00016 119 2S 0.00007 -0.00005 -0.00013 -0.00024 -0.00048 120 2PX 0.00006 0.00000 -0.00009 -0.00004 0.00000 121 2PY -0.00002 -0.00001 -0.00002 -0.00005 0.00004 122 2PZ -0.00003 -0.00001 -0.00001 0.00016 0.00016 123 3S -0.00077 0.00051 0.00131 -0.00004 0.00142 124 3PX -0.00006 0.00003 0.00006 0.00006 0.00032 125 3PY -0.00025 0.00014 -0.00025 0.00030 0.00161 126 3PZ 0.00027 -0.00014 -0.00036 -0.00015 0.00004 127 4XX 0.00007 -0.00002 -0.00011 -0.00013 -0.00018 128 4YY 0.00006 0.00000 -0.00006 -0.00013 -0.00015 129 4ZZ 0.00004 -0.00001 -0.00004 -0.00011 -0.00011 130 4XY -0.00001 0.00001 -0.00002 0.00006 0.00008 131 4XZ -0.00002 0.00000 0.00002 -0.00006 -0.00005 132 4YZ 0.00001 -0.00001 0.00001 0.00004 -0.00003 133 15 H 1S 0.00003 -0.00001 -0.00003 0.00008 0.00000 134 2S -0.00003 0.00001 -0.00023 -0.00002 0.00006 135 16 C 1S -0.00001 0.00000 0.00005 -0.00007 -0.00019 136 2S -0.00010 -0.00001 0.00017 -0.00048 -0.00101 137 2PX 0.00006 0.00002 0.00002 -0.00004 0.00003 138 2PY 0.00001 -0.00001 0.00004 -0.00005 -0.00009 139 2PZ 0.00002 0.00001 0.00000 -0.00004 -0.00014 140 3S 0.00094 -0.00008 -0.00123 0.00200 0.00438 141 3PX -0.00022 -0.00014 -0.00029 0.00110 0.00155 142 3PY 0.00036 -0.00008 -0.00060 0.00031 0.00116 143 3PZ -0.00030 -0.00016 -0.00042 -0.00013 0.00011 144 4XX 0.00005 0.00000 0.00004 -0.00004 -0.00007 145 4YY 0.00001 -0.00001 0.00004 -0.00019 -0.00026 146 4ZZ 0.00001 0.00001 0.00005 -0.00011 -0.00018 147 4XY -0.00002 -0.00001 -0.00004 0.00010 0.00017 148 4XZ 0.00001 -0.00001 -0.00003 -0.00010 -0.00014 149 4YZ -0.00002 -0.00001 -0.00001 -0.00001 -0.00004 150 17 H 1S 0.00002 0.00000 0.00001 -0.00010 -0.00014 151 2S 0.00004 -0.00002 -0.00016 -0.00016 -0.00019 152 18 C 1S -0.00001 0.00002 -0.00002 -0.00007 0.00004 153 2S -0.00006 0.00013 -0.00005 -0.00012 0.00011 154 2PX -0.00001 0.00001 -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 0.00050 -0.00087 0.00014 0.00028 0.00031 158 3PX 0.00028 -0.00043 0.00023 0.00037 -0.00039 159 3PY -0.00015 0.00000 -0.00017 0.00004 -0.00019 160 3PZ 0.00004 -0.00012 0.00008 -0.00035 0.00053 161 4XX -0.00001 0.00000 0.00000 -0.00004 0.00002 162 4YY 0.00000 0.00003 -0.00003 -0.00006 0.00005 163 4ZZ -0.00001 0.00003 -0.00001 -0.00003 0.00003 164 4XY -0.00001 -0.00001 -0.00001 0.00003 0.00001 165 4XZ 0.00001 -0.00002 0.00002 -0.00002 0.00001 166 4YZ 0.00000 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-0.000046 0.000657 -0.000176 0.000524 0.000013 0.000095 12 C -0.000167 0.159128 -0.034844 -0.012651 0.002269 -0.032986 13 H -0.000020 -0.014499 -0.000546 0.001639 -0.000062 0.001670 14 C 0.003094 -0.036068 0.001386 -0.021688 0.000169 0.002953 15 H 0.000094 0.000524 0.000013 0.000658 -0.000176 -0.000046 16 C -0.032975 -0.012642 0.002269 0.159095 -0.034828 -0.000166 17 H 0.001670 0.001637 -0.000062 -0.014491 -0.000544 -0.000020 18 C 0.000257 -0.025158 -0.002549 -0.012986 0.000142 0.000866 19 H -0.000005 -0.006426 0.008627 0.000641 -0.000586 0.000187 20 H -0.000001 0.002911 -0.000343 0.000493 0.000025 -0.000042 21 C 0.000865 -0.012981 0.000142 -0.025135 -0.002549 0.000257 22 H 0.000187 0.000641 -0.000586 -0.006427 0.008626 -0.000005 23 H -0.000042 0.000493 0.000025 0.002910 -0.000343 -0.000001 7 8 9 10 11 12 1 O 0.250634 -0.044657 -0.037545 0.002957 -0.000046 -0.000167 2 C -0.053341 0.003749 0.004159 -0.021711 0.000657 0.159128 3 H 0.005552 -0.000345 0.000066 0.000172 -0.000176 -0.034844 4 C -0.053338 0.003751 0.004157 -0.036084 0.000524 -0.012651 5 H 0.005552 -0.000345 0.000066 0.001386 0.000013 0.002269 6 O 0.250645 -0.044658 -0.037547 0.003095 0.000095 -0.032986 7 C 4.669254 0.361532 0.355658 -0.000108 -0.000235 0.000365 8 H 0.361532 0.626089 -0.059682 -0.000764 0.001127 0.001403 9 H 0.355658 -0.059682 0.620104 0.000462 -0.000005 -0.000134 10 C -0.000108 -0.000764 0.000462 4.882673 0.368952 0.527977 11 H -0.000235 0.001127 -0.000005 0.368952 0.612702 -0.050516 12 C 0.000365 0.001403 -0.000134 0.527977 -0.050516 5.034193 13 H -0.000118 -0.000006 0.000001 -0.036894 -0.007364 0.361980 14 C -0.000109 -0.000762 0.000462 0.551361 -0.050667 -0.040478 15 H -0.000235 0.001128 -0.000005 -0.050671 -0.007234 0.005936 16 C 0.000365 0.001403 -0.000134 -0.040486 0.005936 -0.023543 17 H -0.000118 -0.000006 0.000001 0.006848 -0.000140 0.000278 18 C -0.000034 -0.000039 0.000005 -0.024936 0.005176 0.365893 19 H -0.000011 -0.000003 0.000000 0.004050 -0.000175 -0.039158 20 H 0.000001 0.000002 0.000000 -0.006292 -0.000024 -0.033023 21 C -0.000034 -0.000039 0.000005 -0.029304 -0.000131 -0.038507 22 H -0.000011 -0.000003 0.000000 0.000771 0.000015 0.002019 23 H 0.000001 0.000002 0.000000 0.002366 0.000005 0.002073 13 14 15 16 17 18 1 O -0.000020 0.003094 0.000094 -0.032975 0.001670 0.000257 2 C -0.014499 -0.036068 0.000524 -0.012642 0.001637 -0.025158 3 H -0.000546 0.001386 0.000013 0.002269 -0.000062 -0.002549 4 C 0.001639 -0.021688 0.000658 0.159095 -0.014491 -0.012986 5 H -0.000062 0.000169 -0.000176 -0.034828 -0.000544 0.000142 6 O 0.001670 0.002953 -0.000046 -0.000166 -0.000020 0.000866 7 C -0.000118 -0.000109 -0.000235 0.000365 -0.000118 -0.000034 8 H -0.000006 -0.000762 0.001128 0.001403 -0.000006 -0.000039 9 H 0.000001 0.000462 -0.000005 -0.000134 0.000001 0.000005 10 C -0.036894 0.551361 -0.050671 -0.040486 0.006848 -0.024936 11 H -0.007364 -0.050667 -0.007234 0.005936 -0.000140 0.005176 12 C 0.361980 -0.040478 0.005936 -0.023543 0.000278 0.365893 13 H 0.607345 0.006847 -0.000140 0.000279 -0.000004 -0.051163 14 C 0.006847 4.882587 0.368950 0.528011 -0.036895 -0.029302 15 H -0.000140 0.368950 0.612709 -0.050517 -0.007365 -0.000131 16 C 0.000279 0.528011 -0.050517 5.034151 0.361982 -0.038512 17 H -0.000004 -0.036895 -0.007365 0.361982 0.607345 0.005494 18 C -0.051163 -0.029302 -0.000131 -0.038512 0.005494 5.086094 19 H -0.001365 0.000771 0.000015 0.002020 -0.000179 0.359013 20 H -0.000898 0.002366 0.000005 0.002072 -0.000119 0.363285 21 C 0.005493 -0.024939 0.005176 0.365917 -0.051167 0.334342 22 H -0.000179 0.004050 -0.000175 -0.039154 -0.001367 -0.030675 23 H -0.000119 -0.006293 -0.000024 -0.033032 -0.000897 -0.035444 19 20 21 22 23 1 O -0.000005 -0.000001 0.000865 0.000187 -0.000042 2 C -0.006426 0.002911 -0.012981 0.000641 0.000493 3 H 0.008627 -0.000343 0.000142 -0.000586 0.000025 4 C 0.000641 0.000493 -0.025135 -0.006427 0.002910 5 H -0.000586 0.000025 -0.002549 0.008626 -0.000343 6 O 0.000187 -0.000042 0.000257 -0.000005 -0.000001 7 C -0.000011 0.000001 -0.000034 -0.000011 0.000001 8 H -0.000003 0.000002 -0.000039 -0.000003 0.000002 9 H 0.000000 0.000000 0.000005 0.000000 0.000000 10 C 0.004050 -0.006292 -0.029304 0.000771 0.002366 11 H -0.000175 -0.000024 -0.000131 0.000015 0.000005 12 C -0.039158 -0.033023 -0.038507 0.002019 0.002073 13 H -0.001365 -0.000898 0.005493 -0.000179 -0.000119 14 C 0.000771 0.002366 -0.024939 0.004050 -0.006293 15 H 0.000015 0.000005 0.005176 -0.000175 -0.000024 16 C 0.002020 0.002072 0.365917 -0.039154 -0.033032 17 H -0.000179 -0.000119 -0.051167 -0.001367 -0.000897 18 C 0.359013 0.363285 0.334342 -0.030675 -0.035444 19 H 0.627265 -0.042681 -0.030676 -0.012254 0.004905 20 H -0.042681 0.608940 -0.035439 0.004905 -0.011029 21 C -0.030676 -0.035439 5.086047 0.359016 0.363289 22 H -0.012254 0.004905 0.359016 0.627263 -0.042683 23 H 0.004905 -0.011029 0.363289 -0.042683 0.608951 Mulliken charges: 1 1 O -0.495568 2 C 0.087821 3 H 0.165581 4 C 0.087851 5 H 0.165582 6 O -0.495583 7 C 0.208131 8 H 0.151123 9 H 0.149906 10 C -0.105818 11 H 0.121511 12 C -0.157508 13 H 0.128122 14 C -0.105804 15 H 0.121511 16 C -0.157510 17 H 0.128116 18 C -0.269637 19 H 0.126025 20 H 0.144886 21 C -0.269649 22 H 0.126027 23 H 0.144885 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.495568 2 C 0.253402 4 C 0.253433 6 O -0.495583 7 C 0.509159 10 C 0.015693 12 C -0.029387 14 C 0.015706 16 C -0.029393 18 C 0.001274 21 C 0.001264 APT charges: 1 1 O -0.332986 2 C -0.353773 3 H 0.483252 4 C -0.353752 5 H 0.483238 6 O -0.333023 7 C -0.524155 8 H 0.304468 9 H 0.634342 10 C -0.497406 11 H 0.489223 12 C -0.482167 13 H 0.466498 14 C -0.497366 15 H 0.489221 16 C -0.482134 17 H 0.466495 18 C -0.945901 19 H 0.407797 20 H 0.558127 21 C -0.945920 22 H 0.407799 23 H 0.558124 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 O -0.332986 2 C 0.129479 4 C 0.129486 6 O -0.333023 7 C 0.414655 10 C -0.008183 12 C -0.015669 14 C -0.008145 16 C -0.015640 18 C 0.020022 21 C 0.020003 Electronic spatial extent (au): = 1410.8857 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4377 Y= 0.0000 Z= -0.6647 Tot= 0.7959 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.6254 YY= -66.2824 ZZ= -62.7794 XY= -0.0006 XZ= 3.8728 YZ= -0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0630 YY= -1.7200 ZZ= 1.7830 XY= -0.0006 XZ= 3.8728 YZ= -0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 26.3728 YYY= 0.0009 ZZZ= -3.1504 XYY= -4.3863 XXY= -0.0018 XXZ= 2.3015 XZZ= 9.8007 YZZ= -0.0009 YYZ= -2.9599 XYZ= -0.0016 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -947.7016 YYYY= -455.1768 ZZZZ= -374.2009 XXXY= -0.0074 XXXZ= 9.5854 YYYX= 0.0013 YYYZ= -0.0005 ZZZX= 10.5887 ZZZY= 0.0017 XXYY= -266.3785 XXZZ= -239.5841 YYZZ= -133.2989 XXYZ= -0.0007 YYXZ= 2.6222 ZZXY= 0.0003 N-N= 6.586057935043D+02 E-N=-2.482280772788D+03 KE= 4.957891862819D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.163905 29.027129 2 O -19.163897 29.027150 3 O -10.286456 15.889739 4 O -10.242682 15.882573 5 O -10.242146 15.893709 6 O -10.187132 15.883157 7 O -10.187124 15.887847 8 O -10.186832 15.885223 9 O -10.186666 15.891344 10 O -10.168970 15.876889 11 O -10.168462 15.886273 12 O -1.082298 2.281184 13 O -0.993385 2.765541 14 O -0.837186 1.387774 15 O -0.757767 1.701616 16 O -0.738127 1.479140 17 O -0.733938 1.508629 18 O -0.638594 1.878899 19 O -0.608258 1.658079 20 O -0.605050 1.474591 21 O -0.588935 1.404256 22 O -0.528066 1.220358 23 O -0.500991 1.094742 24 O -0.491871 1.131511 25 O -0.473672 1.379818 26 O -0.455837 1.073695 27 O -0.443109 1.579186 28 O -0.425378 1.499298 29 O -0.410445 1.463093 30 O -0.399145 1.225078 31 O -0.392706 1.412690 32 O -0.383717 1.619164 33 O -0.360424 1.477907 34 O -0.355800 1.406801 35 O -0.342285 2.176296 36 O -0.331819 1.831634 37 O -0.323119 1.599412 38 O -0.319419 1.390284 39 O -0.273354 1.543152 40 O -0.198838 1.477084 41 O -0.186873 1.722650 42 V 0.005926 1.530658 43 V 0.019094 1.559258 44 V 0.078062 0.905422 45 V 0.101097 1.301780 46 V 0.106978 1.765946 47 V 0.113311 0.960019 48 V 0.129692 1.412710 49 V 0.136535 1.020806 50 V 0.141433 1.650639 51 V 0.145590 1.326893 52 V 0.165783 1.506789 53 V 0.171162 1.265998 54 V 0.177466 2.081632 55 V 0.186043 1.325592 56 V 0.193998 1.257358 57 V 0.201057 1.189929 58 V 0.204914 1.857803 59 V 0.242639 1.294908 60 V 0.243552 1.344131 61 V 0.246199 1.479831 62 V 0.309022 1.659794 63 V 0.313265 1.479093 64 V 0.327756 1.969907 65 V 0.360817 2.360577 66 V 0.434727 1.985492 67 V 0.467523 1.773565 68 V 0.477463 1.914313 69 V 0.497649 1.773025 70 V 0.506204 2.037270 71 V 0.524940 2.185384 72 V 0.535791 2.539194 73 V 0.537507 1.838485 74 V 0.567293 1.920561 75 V 0.568554 2.043442 76 V 0.577417 1.970522 77 V 0.583401 2.334090 78 V 0.604428 2.045894 79 V 0.641461 2.022157 80 V 0.652263 2.614653 81 V 0.659465 2.489430 82 V 0.688214 2.482673 83 V 0.702197 2.264498 84 V 0.726620 2.406903 85 V 0.744899 2.523343 86 V 0.774378 2.631130 87 V 0.775911 2.353986 88 V 0.801067 2.692973 89 V 0.816256 2.476582 90 V 0.837224 2.554427 91 V 0.837936 2.585399 92 V 0.848576 2.554625 93 V 0.848765 2.770691 94 V 0.863248 2.746194 95 V 0.864892 2.527250 96 V 0.880503 2.371434 97 V 0.884232 2.798398 98 V 0.892384 2.699329 99 V 0.893256 2.452148 100 V 0.907816 2.747472 101 V 0.938225 2.572198 102 V 0.944826 2.524432 103 V 0.954399 2.755089 104 V 0.962558 2.530168 105 V 0.982518 2.441528 106 V 1.029862 2.690100 107 V 1.064478 2.450798 108 V 1.086266 2.993969 109 V 1.122040 2.877236 110 V 1.144918 2.503236 111 V 1.147204 2.554079 112 V 1.196587 2.585926 113 V 1.224684 2.451345 114 V 1.231771 2.876594 115 V 1.245487 2.478600 116 V 1.297439 2.511452 117 V 1.344895 2.607563 118 V 1.374632 3.124248 119 V 1.431252 2.578099 120 V 1.440143 2.656775 121 V 1.463580 2.576145 122 V 1.476331 2.705524 123 V 1.480443 2.654437 124 V 1.543893 2.793756 125 V 1.580766 2.915965 126 V 1.633080 2.802606 127 V 1.652815 2.866646 128 V 1.657455 2.802564 129 V 1.710532 2.860727 130 V 1.726731 2.975179 131 V 1.756286 2.871112 132 V 1.763782 3.101092 133 V 1.787097 3.000139 134 V 1.854124 3.079406 135 V 1.867164 3.244006 136 V 1.890505 3.359292 137 V 1.904257 3.244866 138 V 1.937037 3.850768 139 V 1.971115 3.351441 140 V 1.985218 3.390111 141 V 1.994318 3.627059 142 V 2.016993 3.348414 143 V 2.027820 3.710479 144 V 2.029059 3.573569 145 V 2.070531 3.515253 146 V 2.094942 3.415741 147 V 2.120218 3.509905 148 V 2.152131 3.660106 149 V 2.172405 3.668729 150 V 2.198752 3.524763 151 V 2.241584 3.550207 152 V 2.248862 3.642971 153 V 2.288181 3.667051 154 V 2.297455 3.636212 155 V 2.319312 3.622370 156 V 2.328116 3.671571 157 V 2.367130 3.732903 158 V 2.407003 3.698384 159 V 2.410542 3.830570 160 V 2.447965 3.862710 161 V 2.458532 3.838764 162 V 2.462218 3.861156 163 V 2.515067 3.921254 164 V 2.548437 4.010535 165 V 2.594705 4.321064 166 V 2.632897 4.380325 167 V 2.658528 4.255550 168 V 2.685538 4.264840 169 V 2.695460 4.394535 170 V 2.700896 4.328803 171 V 2.735180 4.248752 172 V 2.755509 4.280759 173 V 2.839754 4.447326 174 V 2.853362 4.627116 175 V 2.869578 4.634581 176 V 2.939308 4.756084 177 V 3.125341 4.954329 178 V 3.132987 4.821401 179 V 4.016007 10.859676 180 V 4.118454 10.602693 181 V 4.151377 10.153223 182 V 4.247209 10.260328 183 V 4.287181 10.375053 184 V 4.389990 10.568870 185 V 4.421312 10.507683 186 V 4.464743 10.424793 187 V 4.521904 10.546724 188 V 4.645709 10.712739 189 V 4.892686 11.636571 Total kinetic energy from orbitals= 4.957891862819D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 158.801 0.004 173.589 -16.429 0.004 165.688 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 8 0.003997736 0.018077416 -0.000470323 2 6 0.004293329 0.014645968 0.020486286 3 1 0.000359143 -0.003916480 -0.011766086 4 6 0.004294460 -0.014648225 0.020487852 5 1 0.000357806 0.003915600 -0.011770491 6 8 0.003992388 -0.018078958 -0.000476338 7 6 -0.022880011 0.000003122 -0.021289778 8 1 0.008497379 -0.000000369 -0.002826578 9 1 0.000566357 -0.000000892 0.007630632 10 6 -0.004968914 -0.015259494 0.013700811 11 1 0.001478362 0.000387733 -0.000140401 12 6 0.011009167 -0.001647725 -0.018276313 13 1 -0.001651396 0.000152323 0.003613209 14 6 -0.004957242 0.015265333 0.013707573 15 1 0.001476416 -0.000388161 -0.000141519 16 6 0.011011332 0.001647780 -0.018283450 17 1 -0.001651139 -0.000157671 0.003613436 18 6 -0.014051327 0.008924741 -0.000093522 19 1 0.000768602 0.000222096 0.004951611 20 1 0.005672593 -0.002515434 -0.003754983 21 6 -0.014054634 -0.008921171 -0.000097470 22 1 0.000767835 -0.000223653 0.004952792 23 1 0.005671759 0.002516119 -0.003756951 ------------------------------------------------------------------- Cartesian Forces: Max 0.022880011 RMS 0.009300030 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015478299 RMS 0.003591873 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 0.00241 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 --- 0.03606 0.04080 0.04375 0.04645 0.05190 Eigenvalues --- 0.05195 0.05539 0.07205 0.07278 0.07504 Eigenvalues --- 0.07652 0.07883 0.08526 0.09268 0.09516 Eigenvalues --- 0.09586 0.10108 0.10658 0.10979 0.11818 Eigenvalues --- 0.11896 0.12700 0.14578 0.18653 0.19124 Eigenvalues --- 0.23562 0.25504 0.25894 0.26151 0.28652 Eigenvalues --- 0.29814 0.29993 0.30413 0.31515 0.31910 Eigenvalues --- 0.32177 0.32741 0.33970 0.35271 0.35274 Eigenvalues --- 0.35974 0.36063 0.37418 0.38793 0.39131 Eigenvalues --- 0.41547 0.41729 0.43887 Eigenvectors required to have negative eigenvalues: R6 R8 D7 D11 D16 1 0.55193 0.55183 0.18632 -0.18631 -0.14235 D2 R4 D45 D61 D42 1 0.14232 -0.13194 -0.12184 0.12183 -0.12041 RFO step: Lambda0=4.222766509D-03 Lambda=-1.19713769D-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)= 0.03930468 RMS(Int)= 0.00049680 Iteration 2 RMS(Cart)= 0.00048886 RMS(Int)= 0.00016088 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00016088 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66725 -0.00893 0.00000 -0.03076 -0.03084 2.63640 R2 2.74590 -0.01548 0.00000 -0.04368 -0.04348 2.70242 R3 2.02814 0.00529 0.00000 0.00886 0.00886 2.03699 R4 2.64438 0.00248 0.00000 -0.02290 -0.02275 2.62163 R5 2.66730 -0.00893 0.00000 -0.03078 -0.03087 2.63643 R6 4.04753 0.00083 0.00000 0.18367 0.18379 4.23131 R7 2.02812 0.00530 0.00000 0.00887 0.00887 2.03698 R8 4.04807 0.00083 0.00000 0.18355 0.18367 4.23174 R9 2.74588 -0.01548 0.00000 -0.04367 -0.04347 2.70241 R10 2.07465 -0.00408 0.00000 -0.00195 -0.00195 2.07270 R11 2.07332 -0.00177 0.00000 0.00231 0.00231 2.07563 R12 2.05227 0.00072 0.00000 0.00192 0.00192 2.05419 R13 2.62360 0.01192 0.00000 -0.00451 -0.00465 2.61895 R14 2.66065 -0.01157 0.00000 0.00279 0.00250 2.66315 R15 2.05834 -0.00042 0.00000 -0.00075 -0.00075 2.05759 R16 2.85370 0.00361 0.00000 0.00562 0.00558 2.85928 R17 2.05227 0.00072 0.00000 0.00192 0.00192 2.05419 R18 2.62356 0.01192 0.00000 -0.00449 -0.00463 2.61893 R19 2.05833 -0.00042 0.00000 -0.00074 -0.00074 2.05759 R20 2.85367 0.00361 0.00000 0.00564 0.00560 2.85926 R21 2.08945 -0.00451 0.00000 -0.01016 -0.01016 2.07929 R22 2.10004 -0.00712 0.00000 -0.01745 -0.01745 2.08258 R23 2.91502 0.00339 0.00000 0.01878 0.01866 2.93368 R24 2.08945 -0.00451 0.00000 -0.01016 -0.01016 2.07929 R25 2.10004 -0.00712 0.00000 -0.01746 -0.01746 2.08259 A1 1.86978 0.00119 0.00000 -0.00281 -0.00282 1.86696 A2 2.29946 -0.00319 0.00000 -0.03809 -0.03818 2.26129 A3 1.94727 0.00302 0.00000 0.03837 0.03850 1.98577 A4 1.53336 0.00225 0.00000 0.00124 0.00040 1.53376 A5 1.90619 -0.00306 0.00000 -0.00136 -0.00144 1.90474 A6 1.88259 -0.00061 0.00000 -0.00885 -0.00864 1.87395 A7 1.77884 0.00558 0.00000 0.01673 0.01665 1.79548 A8 1.90621 -0.00306 0.00000 -0.00137 -0.00145 1.90477 A9 1.94730 0.00302 0.00000 0.03837 0.03850 1.98580 A10 1.77879 0.00558 0.00000 0.01675 0.01666 1.79545 A11 2.29956 -0.00319 0.00000 -0.03812 -0.03821 2.26135 A12 1.88251 -0.00061 0.00000 -0.00885 -0.00863 1.87388 A13 1.53322 0.00226 0.00000 0.00128 0.00044 1.53366 A14 1.86978 0.00120 0.00000 -0.00280 -0.00281 1.86697 A15 1.85873 0.00364 0.00000 0.01215 0.01206 1.87079 A16 1.89740 0.00171 0.00000 0.01534 0.01504 1.91244 A17 1.88612 0.00076 0.00000 0.01879 0.01840 1.90451 A18 1.89742 0.00171 0.00000 0.01534 0.01503 1.91245 A19 1.88612 0.00076 0.00000 0.01879 0.01840 1.90452 A20 2.03078 -0.00764 0.00000 -0.07377 -0.07369 1.95709 A21 2.10992 -0.00011 0.00000 -0.00751 -0.00759 2.10232 A22 2.09696 0.00015 0.00000 -0.00216 -0.00227 2.09469 A23 2.06023 -0.00030 0.00000 0.00496 0.00481 2.06503 A24 1.70237 0.00252 0.00000 0.00317 0.00318 1.70555 A25 1.71221 0.00002 0.00000 0.00309 0.00328 1.71549 A26 1.66238 0.00102 0.00000 -0.01267 -0.01284 1.64954 A27 2.09656 -0.00077 0.00000 -0.00754 -0.00768 2.08888 A28 2.09445 0.00006 0.00000 0.00588 0.00603 2.10047 A29 2.01603 -0.00078 0.00000 0.00428 0.00427 2.02030 A30 2.09694 0.00015 0.00000 -0.00215 -0.00226 2.09468 A31 2.06024 -0.00030 0.00000 0.00496 0.00481 2.06505 A32 2.10992 -0.00011 0.00000 -0.00752 -0.00760 2.10232 A33 1.70227 0.00252 0.00000 0.00319 0.00320 1.70546 A34 1.71221 0.00001 0.00000 0.00311 0.00329 1.71550 A35 1.66229 0.00102 0.00000 -0.01265 -0.01282 1.64947 A36 2.09658 -0.00076 0.00000 -0.00754 -0.00769 2.08890 A37 2.09448 0.00006 0.00000 0.00586 0.00601 2.10049 A38 2.01604 -0.00078 0.00000 0.00428 0.00427 2.02031 A39 1.93897 -0.00149 0.00000 -0.00835 -0.00828 1.93069 A40 1.87872 0.00169 0.00000 0.00320 0.00326 1.88197 A41 1.96888 -0.00150 0.00000 -0.00030 -0.00050 1.96837 A42 1.83855 -0.00054 0.00000 -0.00057 -0.00060 1.83795 A43 1.92717 0.00171 0.00000 0.00916 0.00915 1.93632 A44 1.90601 0.00023 0.00000 -0.00329 -0.00315 1.90286 A45 1.96889 -0.00151 0.00000 -0.00031 -0.00051 1.96838 A46 1.93898 -0.00149 0.00000 -0.00836 -0.00829 1.93069 A47 1.87870 0.00170 0.00000 0.00322 0.00327 1.88197 A48 1.92717 0.00171 0.00000 0.00917 0.00916 1.93632 A49 1.90601 0.00023 0.00000 -0.00330 -0.00316 1.90286 A50 1.83856 -0.00054 0.00000 -0.00058 -0.00061 1.83795 D1 0.09639 0.00019 0.00000 -0.01345 -0.01335 0.08304 D2 2.77828 -0.00602 0.00000 -0.02783 -0.02792 2.75036 D3 -1.89194 -0.00059 0.00000 -0.01091 -0.01099 -1.90293 D4 -0.15254 -0.00084 0.00000 0.02007 0.02007 -0.13247 D5 1.88908 0.00396 0.00000 0.05221 0.05243 1.94151 D6 -2.17541 -0.00393 0.00000 -0.01703 -0.01730 -2.19271 D7 2.55529 -0.00564 0.00000 0.01343 0.01315 2.56844 D8 -0.00024 0.00000 0.00000 0.00006 0.00006 -0.00018 D9 -1.80797 -0.00091 0.00000 0.02787 0.02754 -1.78043 D10 0.00007 0.00000 0.00000 -0.00002 -0.00002 0.00005 D11 -2.55545 0.00564 0.00000 -0.01339 -0.01311 -2.56857 D12 1.92000 0.00473 0.00000 0.01442 0.01437 1.93437 D13 -1.91993 -0.00473 0.00000 -0.01444 -0.01439 -1.93432 D14 1.80773 0.00091 0.00000 -0.02781 -0.02748 1.78025 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 -2.77813 0.00602 0.00000 0.02781 0.02789 -2.75024 D17 -0.09651 -0.00019 0.00000 0.01348 0.01338 -0.08312 D18 1.89193 0.00059 0.00000 0.01092 0.01100 1.90293 D19 -2.95430 -0.00331 0.00000 -0.04670 -0.04664 -3.00094 D20 -0.82468 -0.00347 0.00000 -0.05298 -0.05302 -0.87770 D21 1.21278 -0.00406 0.00000 -0.05065 -0.05072 1.16207 D22 0.99932 -0.00063 0.00000 -0.00378 -0.00367 0.99565 D23 3.12895 -0.00079 0.00000 -0.01006 -0.01004 3.11890 D24 -1.11678 -0.00138 0.00000 -0.00774 -0.00774 -1.12452 D25 -1.00653 0.00050 0.00000 -0.00646 -0.00622 -1.01275 D26 1.12309 0.00034 0.00000 -0.01274 -0.01259 1.11049 D27 -3.12264 -0.00025 0.00000 -0.01041 -0.01029 -3.13293 D28 1.00652 -0.00050 0.00000 0.00646 0.00623 1.01275 D29 -1.12310 -0.00034 0.00000 0.01274 0.01260 -1.11050 D30 3.12262 0.00025 0.00000 0.01042 0.01030 3.13292 D31 -0.99932 0.00063 0.00000 0.00378 0.00367 -0.99565 D32 -3.12894 0.00079 0.00000 0.01006 0.01005 -3.11889 D33 1.11678 0.00138 0.00000 0.00773 0.00774 1.12452 D34 2.95428 0.00331 0.00000 0.04671 0.04666 3.00094 D35 0.82466 0.00347 0.00000 0.05299 0.05303 0.87769 D36 -1.21280 0.00406 0.00000 0.05066 0.05072 -1.16208 D37 0.15259 0.00084 0.00000 -0.02008 -0.02009 0.13250 D38 -1.88902 -0.00396 0.00000 -0.05223 -0.05245 -1.94147 D39 2.17545 0.00393 0.00000 0.01702 0.01729 2.19274 D40 1.81386 -0.00074 0.00000 -0.03448 -0.03432 1.77953 D41 -0.00050 -0.00214 0.00000 -0.03805 -0.03805 -0.03854 D42 -2.71456 0.00202 0.00000 -0.04608 -0.04609 -2.76065 D43 -1.13626 0.00079 0.00000 -0.00659 -0.00639 -1.14265 D44 -2.95061 -0.00061 0.00000 -0.01015 -0.01011 -2.96072 D45 0.61851 0.00355 0.00000 -0.01818 -0.01815 0.60036 D46 -0.00005 0.00000 0.00000 0.00002 0.00002 -0.00002 D47 -2.95165 0.00154 0.00000 0.02830 0.02843 -2.92322 D48 2.95155 -0.00154 0.00000 -0.02827 -0.02840 2.92315 D49 -0.00005 0.00000 0.00000 0.00001 0.00001 -0.00005 D50 -0.98586 0.00062 0.00000 0.01076 0.01068 -0.97518 D51 -2.99038 0.00109 0.00000 0.01403 0.01392 -2.97646 D52 1.18887 0.00059 0.00000 0.01617 0.01597 1.20484 D53 -2.76328 -0.00298 0.00000 0.01350 0.01354 -2.74974 D54 1.51538 -0.00251 0.00000 0.01677 0.01678 1.53216 D55 -0.58855 -0.00301 0.00000 0.01891 0.01883 -0.56972 D56 0.78696 0.00101 0.00000 0.00865 0.00865 0.79560 D57 -1.21757 0.00147 0.00000 0.01192 0.01189 -1.20568 D58 2.96169 0.00097 0.00000 0.01405 0.01393 2.97562 D59 1.13620 -0.00078 0.00000 0.00662 0.00641 1.14261 D60 2.95049 0.00061 0.00000 0.01021 0.01016 2.96065 D61 -0.61842 -0.00355 0.00000 0.01817 0.01814 -0.60028 D62 -1.81393 0.00074 0.00000 0.03449 0.03433 -1.77960 D63 0.00037 0.00214 0.00000 0.03808 0.03808 0.03845 D64 2.71465 -0.00202 0.00000 0.04605 0.04606 2.76071 D65 -1.18879 -0.00059 0.00000 -0.01619 -0.01598 -1.20477 D66 0.98595 -0.00062 0.00000 -0.01078 -0.01069 0.97526 D67 2.99047 -0.00109 0.00000 -0.01405 -0.01394 2.97653 D68 0.58847 0.00301 0.00000 -0.01889 -0.01881 0.56966 D69 2.76321 0.00298 0.00000 -0.01348 -0.01352 2.74968 D70 -1.51546 0.00251 0.00000 -0.01676 -0.01677 -1.53222 D71 -2.96156 -0.00097 0.00000 -0.01410 -0.01398 -2.97554 D72 -0.78682 -0.00101 0.00000 -0.00869 -0.00869 -0.79551 D73 1.21770 -0.00147 0.00000 -0.01197 -0.01193 1.20577 D74 0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00003 D75 -2.18114 0.00176 0.00000 0.00414 0.00422 -2.17692 D76 2.08827 0.00133 0.00000 0.00159 0.00163 2.08990 D77 2.18121 -0.00176 0.00000 -0.00416 -0.00423 2.17698 D78 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00002 D79 -2.01375 -0.00044 0.00000 -0.00256 -0.00259 -2.01634 D80 -2.08820 -0.00133 0.00000 -0.00160 -0.00164 -2.08984 D81 2.01380 0.00044 0.00000 0.00255 0.00259 2.01639 D82 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 Item Value Threshold Converged? Maximum Force 0.015478 0.000450 NO RMS Force 0.003592 0.000300 NO Maximum Displacement 0.190925 0.001800 NO RMS Displacement 0.039260 0.001200 NO Predicted change in Energy=-4.002366D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.789246 -1.150990 -0.264404 2 6 0 0.672427 0.693735 -0.964104 3 1 0 0.320112 1.380382 -1.716649 4 6 0 0.672412 -0.693572 -0.964277 5 1 0 0.319968 -1.380075 -1.716886 6 8 0 1.789331 1.150927 -0.264164 7 6 0 2.441742 -0.000108 0.278541 8 1 0 2.338696 -0.000227 1.370517 9 1 0 3.493560 -0.000115 -0.037864 10 6 0 -0.656655 0.704511 1.485698 11 1 0 -0.179763 1.248203 2.297245 12 6 0 -1.032097 1.362038 0.324928 13 1 0 -0.880361 2.436971 0.240979 14 6 0 -0.656752 -0.704766 1.485587 15 1 0 -0.179912 -1.248644 2.297042 16 6 0 -1.032333 -1.362072 0.324749 17 1 0 -0.880689 -2.436999 0.240594 18 6 0 -2.098407 0.776350 -0.574690 19 1 0 -2.001253 1.169715 -1.597682 20 1 0 -3.076741 1.135660 -0.216521 21 6 0 -2.098523 -0.776088 -0.574806 22 1 0 -2.001405 -1.169316 -1.597855 23 1 0 -3.076922 -1.135302 -0.216714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.267129 0.000000 3 H 3.267295 1.077931 0.000000 4 C 1.395124 1.387307 2.234159 0.000000 5 H 2.078692 2.234187 2.760457 1.077925 0.000000 6 O 2.301917 1.395140 2.078694 2.267122 3.267323 7 C 1.430059 2.270696 3.223019 2.270686 3.223036 8 H 2.073432 2.951015 3.938446 2.951016 3.938439 9 H 2.068942 3.049285 3.846409 3.049262 3.846438 10 C 3.533862 2.787133 3.415539 3.118243 3.944089 11 H 4.024322 3.416148 4.047060 3.890272 4.823984 12 C 3.823951 2.239115 2.448845 2.965288 3.676447 13 H 4.500631 2.627214 2.527810 3.696491 4.454645 14 C 3.040475 3.118254 3.944163 2.787227 3.415531 15 H 3.232356 3.890295 4.824056 3.416249 4.047069 16 C 2.890149 2.965416 3.676611 2.239338 2.448941 17 H 3.006226 3.696615 4.454787 2.627427 2.527923 18 C 4.350261 2.799284 2.741927 3.160679 3.435596 19 H 4.640171 2.788645 2.333938 3.319868 3.450174 20 H 5.376699 3.848434 3.721409 4.238087 4.485270 21 C 3.918118 3.160711 3.435690 2.799389 2.741942 22 H 4.018390 3.319936 3.450292 2.788736 2.333958 23 H 4.866427 4.238111 4.485344 3.848569 3.721463 6 7 8 9 10 6 O 0.000000 7 C 1.430052 0.000000 8 H 2.073436 1.096827 0.000000 9 H 2.068938 1.098378 1.821332 0.000000 10 C 3.040420 3.399086 3.079294 4.476832 0.000000 11 H 3.232277 3.536345 2.959736 4.528171 1.087030 12 C 2.889992 3.731642 3.783024 4.740111 1.385888 13 H 3.006050 4.120332 4.192627 5.014811 2.144944 14 C 3.533914 3.399142 3.079339 4.476888 1.409277 15 H 4.024380 3.536419 2.959794 4.528246 2.168036 16 C 3.824104 3.731792 3.783132 4.740266 2.399938 17 H 4.500778 4.120488 4.192735 5.014977 3.386674 18 C 3.918067 4.684426 4.906607 5.671083 2.515753 19 H 4.018352 4.962751 5.386476 5.830480 3.395820 20 H 4.866330 5.655857 5.756379 6.670140 2.990026 21 C 4.350321 4.684480 4.906644 5.671140 2.918362 22 H 4.640252 4.962808 5.386509 5.830544 3.850698 23 H 5.376757 5.655934 5.756441 6.670223 3.484367 11 12 13 14 15 11 H 0.000000 12 C 2.151620 0.000000 13 H 2.476335 1.088831 0.000000 14 C 2.168039 2.399936 3.386674 0.000000 15 H 2.496847 3.380993 4.278058 1.087032 0.000000 16 C 3.380998 2.724110 3.803004 1.385877 2.151610 17 H 4.278063 3.802988 4.873970 2.144944 2.476339 18 C 3.485951 1.513063 2.215088 2.918359 4.003507 19 H 4.300517 2.161638 2.498602 3.850703 4.933013 20 H 3.837209 2.127201 2.593608 3.484349 4.516030 21 C 4.003507 2.553110 3.531738 2.515753 3.485956 22 H 4.933009 3.323312 4.200399 3.395808 4.300505 23 H 4.516040 3.272826 4.218471 2.990052 3.837249 16 17 18 19 20 16 C 0.000000 17 H 1.088828 0.000000 18 C 2.553107 3.531733 0.000000 19 H 3.323326 4.200394 1.100313 0.000000 20 H 3.272804 4.218470 1.102055 1.750840 0.000000 21 C 1.513056 2.215090 1.552438 2.200428 2.177168 22 H 2.161634 2.498583 2.200430 2.339031 2.894364 23 H 2.127194 2.593643 2.177166 2.894346 2.270962 21 22 23 21 C 0.000000 22 H 1.100313 0.000000 23 H 1.102057 1.750840 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 8 0 1.794976 -1.150976 -0.213480 2 6 0 0.698697 0.693717 -0.945022 3 1 0 0.368136 1.380341 -1.707394 4 6 0 0.698701 -0.693590 -0.945157 5 1 0 0.368028 -1.380116 -1.707560 6 8 0 1.795030 1.150941 -0.213300 7 6 0 2.431595 -0.000072 0.347952 8 1 0 2.297225 -0.000163 1.436518 9 1 0 3.492067 -0.000076 0.061890 10 6 0 -0.700206 0.704545 1.465593 11 1 0 -0.246827 1.248263 2.290489 12 6 0 -1.042158 1.362036 0.294499 13 1 0 -0.888084 2.436969 0.214915 14 6 0 -0.700285 -0.704733 1.465517 15 1 0 -0.246945 -1.248584 2.290349 16 6 0 -1.042359 -1.362074 0.294388 17 1 0 -0.888350 -2.437001 0.214652 18 6 0 -2.082181 0.776312 -0.635360 19 1 0 -1.955686 1.169651 -1.655150 20 1 0 -3.070403 1.135621 -0.305451 21 6 0 -2.082277 -0.776126 -0.635438 22 1 0 -1.955809 -1.169380 -1.655264 23 1 0 -3.070554 -1.135341 -0.305588 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9376578 1.0404612 0.9659853 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 653.9183427220 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: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\E2Endo_TS631Gd_MO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999904 0.000014 0.013850 -0.000005 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=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.489121979 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 8 0.001792475 0.004434022 -0.000189433 2 6 0.000437609 0.006642854 0.006959865 3 1 0.000157536 -0.002436790 -0.004636569 4 6 0.000435009 -0.006645064 0.006962023 5 1 0.000158426 0.002436957 -0.004638259 6 8 0.001791484 -0.004434255 -0.000190186 7 6 -0.005967801 0.000001000 -0.006587368 8 1 0.002965807 -0.000000049 -0.000671597 9 1 0.000467128 -0.000000293 0.002491867 10 6 -0.002927589 -0.004711895 0.004936242 11 1 0.000907857 0.000056910 -0.000292509 12 6 0.004617336 -0.000727180 -0.006813771 13 1 -0.000906928 0.000171529 0.001929069 14 6 -0.002923810 0.004713270 0.004937688 15 1 0.000907006 -0.000057094 -0.000292656 16 6 0.004619995 0.000728636 -0.006817242 17 1 -0.000907357 -0.000173191 0.001929701 18 6 -0.004726686 0.002882376 0.000222740 19 1 0.000434450 0.000034542 0.001383435 20 1 0.001480840 -0.000606357 -0.001114008 21 6 -0.004727584 -0.002881448 0.000222031 22 1 0.000434266 -0.000034876 0.001383681 23 1 0.001480529 0.000606396 -0.001114744 ------------------------------------------------------------------- Cartesian Forces: Max 0.006962023 RMS 0.003212545 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003895162 RMS 0.001175588 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 0.00249 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 0.05490 0.07203 0.07278 0.07504 Eigenvalues --- 0.07638 0.07910 0.08526 0.09236 0.09515 Eigenvalues --- 0.09551 0.10089 0.10656 0.10976 0.11814 Eigenvalues --- 0.11889 0.12697 0.14576 0.18650 0.19102 Eigenvalues --- 0.23560 0.25517 0.25893 0.26144 0.28657 Eigenvalues --- 0.29813 0.29991 0.30415 0.31515 0.31910 Eigenvalues --- 0.32138 0.32741 0.33971 0.35271 0.35274 Eigenvalues --- 0.35974 0.36065 0.37513 0.38793 0.39129 Eigenvalues --- 0.41544 0.41745 0.43867 Eigenvectors required to have negative eigenvalues: R6 R8 D7 D11 D16 1 0.55909 0.55900 0.17957 -0.17957 -0.14573 D2 R4 D45 D61 D42 1 0.14571 -0.12718 -0.11962 0.11961 -0.11607 RFO step: Lambda0=5.926065150D-04 Lambda=-2.37081329D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03506752 RMS(Int)= 0.00048834 Iteration 2 RMS(Cart)= 0.00053767 RMS(Int)= 0.00009789 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00009789 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63640 -0.00146 0.00000 -0.01137 -0.01139 2.62501 R2 2.70242 -0.00360 0.00000 -0.01190 -0.01186 2.69056 R3 2.03699 0.00163 0.00000 0.00459 0.00459 2.04158 R4 2.62163 0.00190 0.00000 -0.00997 -0.00991 2.61172 R5 2.63643 -0.00146 0.00000 -0.01141 -0.01143 2.62500 R6 4.23131 0.00085 0.00000 0.11088 0.11092 4.34223 R7 2.03698 0.00163 0.00000 0.00460 0.00460 2.04158 R8 4.23174 0.00085 0.00000 0.11050 0.11053 4.34227 R9 2.70241 -0.00360 0.00000 -0.01189 -0.01184 2.69056 R10 2.07270 -0.00095 0.00000 0.00072 0.00072 2.07342 R11 2.07563 -0.00027 0.00000 0.00265 0.00265 2.07829 R12 2.05419 0.00021 0.00000 0.00081 0.00081 2.05500 R13 2.61895 0.00389 0.00000 -0.00451 -0.00456 2.61439 R14 2.66315 -0.00349 0.00000 0.00357 0.00347 2.66662 R15 2.05759 -0.00011 0.00000 -0.00004 -0.00004 2.05755 R16 2.85928 0.00122 0.00000 0.00296 0.00296 2.86223 R17 2.05419 0.00021 0.00000 0.00080 0.00080 2.05500 R18 2.61893 0.00390 0.00000 -0.00448 -0.00453 2.61440 R19 2.05759 -0.00010 0.00000 -0.00004 -0.00004 2.05755 R20 2.85926 0.00122 0.00000 0.00298 0.00297 2.86223 R21 2.07929 -0.00123 0.00000 -0.00383 -0.00383 2.07546 R22 2.08258 -0.00187 0.00000 -0.00629 -0.00629 2.07629 R23 2.93368 0.00109 0.00000 0.01024 0.01022 2.94391 R24 2.07929 -0.00123 0.00000 -0.00383 -0.00383 2.07546 R25 2.08259 -0.00187 0.00000 -0.00629 -0.00629 2.07629 A1 1.86696 0.00056 0.00000 -0.00232 -0.00277 1.86420 A2 2.26129 -0.00151 0.00000 -0.03787 -0.03783 2.22346 A3 1.98577 0.00117 0.00000 0.02805 0.02799 2.01377 A4 1.53376 0.00094 0.00000 0.01015 0.00978 1.54355 A5 1.90474 -0.00104 0.00000 0.00229 0.00216 1.90691 A6 1.87395 -0.00033 0.00000 -0.00526 -0.00519 1.86876 A7 1.79548 0.00236 0.00000 0.01205 0.01205 1.80753 A8 1.90477 -0.00104 0.00000 0.00227 0.00213 1.90690 A9 1.98580 0.00117 0.00000 0.02803 0.02797 2.01376 A10 1.79545 0.00236 0.00000 0.01208 0.01208 1.80753 A11 2.26135 -0.00151 0.00000 -0.03794 -0.03790 2.22345 A12 1.87388 -0.00034 0.00000 -0.00518 -0.00511 1.86877 A13 1.53366 0.00095 0.00000 0.01027 0.00991 1.54357 A14 1.86697 0.00056 0.00000 -0.00232 -0.00277 1.86420 A15 1.87079 0.00096 0.00000 0.00814 0.00775 1.87855 A16 1.91244 0.00062 0.00000 0.00444 0.00448 1.91691 A17 1.90451 0.00032 0.00000 0.00997 0.00991 1.91443 A18 1.91245 0.00062 0.00000 0.00442 0.00446 1.91691 A19 1.90452 0.00032 0.00000 0.00997 0.00991 1.91443 A20 1.95709 -0.00267 0.00000 -0.03498 -0.03497 1.92212 A21 2.10232 -0.00008 0.00000 -0.00573 -0.00589 2.09643 A22 2.09469 0.00005 0.00000 -0.00332 -0.00351 2.09117 A23 2.06503 -0.00011 0.00000 0.00319 0.00313 2.06816 A24 1.70555 0.00112 0.00000 0.00237 0.00239 1.70794 A25 1.71549 0.00007 0.00000 0.01326 0.01334 1.72883 A26 1.64954 0.00032 0.00000 -0.00916 -0.00924 1.64030 A27 2.08888 -0.00032 0.00000 -0.00969 -0.00979 2.07908 A28 2.10047 -0.00011 0.00000 0.00313 0.00319 2.10366 A29 2.02030 -0.00020 0.00000 0.00407 0.00411 2.02441 A30 2.09468 0.00005 0.00000 -0.00331 -0.00350 2.09117 A31 2.06505 -0.00011 0.00000 0.00317 0.00311 2.06816 A32 2.10232 -0.00008 0.00000 -0.00573 -0.00589 2.09643 A33 1.70546 0.00112 0.00000 0.00244 0.00247 1.70794 A34 1.71550 0.00007 0.00000 0.01327 0.01336 1.72886 A35 1.64947 0.00032 0.00000 -0.00910 -0.00918 1.64029 A36 2.08890 -0.00032 0.00000 -0.00971 -0.00982 2.07908 A37 2.10049 -0.00011 0.00000 0.00311 0.00317 2.10366 A38 2.02031 -0.00020 0.00000 0.00406 0.00409 2.02440 A39 1.93069 -0.00058 0.00000 -0.00581 -0.00578 1.92491 A40 1.88197 0.00060 0.00000 0.00302 0.00304 1.88502 A41 1.96837 -0.00044 0.00000 0.00027 0.00019 1.96856 A42 1.83795 -0.00014 0.00000 0.00029 0.00028 1.83823 A43 1.93632 0.00054 0.00000 0.00175 0.00176 1.93808 A44 1.90286 0.00005 0.00000 0.00064 0.00067 1.90353 A45 1.96838 -0.00044 0.00000 0.00027 0.00018 1.96856 A46 1.93069 -0.00058 0.00000 -0.00582 -0.00579 1.92490 A47 1.88197 0.00060 0.00000 0.00303 0.00305 1.88502 A48 1.93632 0.00054 0.00000 0.00175 0.00175 1.93808 A49 1.90286 0.00005 0.00000 0.00064 0.00068 1.90353 A50 1.83795 -0.00014 0.00000 0.00029 0.00028 1.83823 D1 0.08304 0.00001 0.00000 -0.03186 -0.03175 0.05129 D2 2.75036 -0.00275 0.00000 -0.05686 -0.05713 2.69323 D3 -1.90293 -0.00032 0.00000 -0.03270 -0.03267 -1.93560 D4 -0.13247 -0.00015 0.00000 0.05042 0.05041 -0.08206 D5 1.94151 0.00148 0.00000 0.06283 0.06281 2.00432 D6 -2.19271 -0.00124 0.00000 0.02872 0.02868 -2.16403 D7 2.56844 -0.00234 0.00000 -0.00304 -0.00305 2.56539 D8 -0.00018 0.00000 0.00000 0.00020 0.00020 0.00002 D9 -1.78043 -0.00026 0.00000 0.00946 0.00941 -1.77102 D10 0.00005 0.00000 0.00000 -0.00007 -0.00007 -0.00001 D11 -2.56857 0.00234 0.00000 0.00317 0.00318 -2.56539 D12 1.93437 0.00208 0.00000 0.01243 0.01239 1.94676 D13 -1.93432 -0.00208 0.00000 -0.01250 -0.01246 -1.94678 D14 1.78025 0.00026 0.00000 -0.00926 -0.00921 1.77103 D15 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 D16 -2.75024 0.00275 0.00000 0.05674 0.05700 -2.69324 D17 -0.08312 -0.00001 0.00000 0.03196 0.03186 -0.05127 D18 1.90293 0.00032 0.00000 0.03272 0.03269 1.93562 D19 -3.00094 -0.00161 0.00000 -0.04058 -0.04058 -3.04152 D20 -0.87770 -0.00164 0.00000 -0.04677 -0.04678 -0.92448 D21 1.16207 -0.00176 0.00000 -0.04231 -0.04235 1.11972 D22 0.99565 -0.00027 0.00000 -0.00273 -0.00269 0.99296 D23 3.11890 -0.00030 0.00000 -0.00891 -0.00889 3.11001 D24 -1.12452 -0.00043 0.00000 -0.00445 -0.00446 -1.12898 D25 -1.01275 -0.00004 0.00000 -0.00865 -0.00848 -1.02123 D26 1.11049 -0.00007 0.00000 -0.01484 -0.01468 1.09581 D27 -3.13293 -0.00020 0.00000 -0.01038 -0.01025 3.14001 D28 1.01275 0.00004 0.00000 0.00867 0.00850 1.02125 D29 -1.11050 0.00007 0.00000 0.01486 0.01470 -1.09580 D30 3.13292 0.00019 0.00000 0.01040 0.01027 -3.14000 D31 -0.99565 0.00027 0.00000 0.00273 0.00270 -0.99295 D32 -3.11889 0.00031 0.00000 0.00892 0.00890 -3.11000 D33 1.12452 0.00043 0.00000 0.00446 0.00447 1.12899 D34 3.00094 0.00161 0.00000 0.04061 0.04060 3.04154 D35 0.87769 0.00164 0.00000 0.04679 0.04680 0.92449 D36 -1.16208 0.00176 0.00000 0.04233 0.04237 -1.11970 D37 0.13250 0.00015 0.00000 -0.05046 -0.05045 0.08205 D38 -1.94147 -0.00148 0.00000 -0.06288 -0.06286 -2.00433 D39 2.19274 0.00124 0.00000 -0.02876 -0.02872 2.16402 D40 1.77953 -0.00043 0.00000 -0.03384 -0.03378 1.74575 D41 -0.03854 -0.00112 0.00000 -0.04828 -0.04823 -0.08677 D42 -2.76065 0.00062 0.00000 -0.04246 -0.04247 -2.80312 D43 -1.14265 0.00029 0.00000 -0.00344 -0.00335 -1.14600 D44 -2.96072 -0.00040 0.00000 -0.01787 -0.01780 -2.97852 D45 0.60036 0.00134 0.00000 -0.01206 -0.01205 0.58831 D46 -0.00002 0.00000 0.00000 0.00003 0.00003 0.00000 D47 -2.92322 0.00073 0.00000 0.03063 0.03069 -2.89253 D48 2.92315 -0.00073 0.00000 -0.03056 -0.03062 2.89253 D49 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D50 -0.97518 0.00039 0.00000 0.01208 0.01205 -0.96313 D51 -2.97646 0.00052 0.00000 0.01310 0.01306 -2.96340 D52 1.20484 0.00033 0.00000 0.01009 0.01004 1.21488 D53 -2.74974 -0.00111 0.00000 0.01429 0.01429 -2.73545 D54 1.53216 -0.00098 0.00000 0.01531 0.01530 1.54747 D55 -0.56972 -0.00117 0.00000 0.01230 0.01228 -0.55744 D56 0.79560 0.00059 0.00000 0.02306 0.02307 0.81868 D57 -1.20568 0.00072 0.00000 0.02408 0.02409 -1.18159 D58 2.97562 0.00053 0.00000 0.02107 0.02106 2.99669 D59 1.14261 -0.00029 0.00000 0.00346 0.00338 1.14599 D60 2.96065 0.00040 0.00000 0.01796 0.01789 2.97854 D61 -0.60028 -0.00134 0.00000 0.01197 0.01196 -0.58831 D62 -1.77960 0.00043 0.00000 0.03388 0.03382 -1.74577 D63 0.03845 0.00112 0.00000 0.04838 0.04833 0.08678 D64 2.76071 -0.00062 0.00000 0.04240 0.04241 2.80311 D65 -1.20477 -0.00033 0.00000 -0.01014 -0.01009 -1.21486 D66 0.97526 -0.00039 0.00000 -0.01214 -0.01211 0.96315 D67 2.97653 -0.00052 0.00000 -0.01316 -0.01312 2.96341 D68 0.56966 0.00117 0.00000 -0.01223 -0.01221 0.55745 D69 2.74968 0.00111 0.00000 -0.01422 -0.01422 2.73546 D70 -1.53222 0.00098 0.00000 -0.01524 -0.01524 -1.54746 D71 -2.97554 -0.00053 0.00000 -0.02116 -0.02116 -2.99669 D72 -0.79551 -0.00059 0.00000 -0.02316 -0.02318 -0.81868 D73 1.20577 -0.00072 0.00000 -0.02418 -0.02419 1.18158 D74 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D75 -2.17692 0.00068 0.00000 0.00610 0.00612 -2.17080 D76 2.08990 0.00051 0.00000 0.00438 0.00439 2.09428 D77 2.17698 -0.00068 0.00000 -0.00615 -0.00617 2.17080 D78 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D79 -2.01634 -0.00017 0.00000 -0.00174 -0.00176 -2.01810 D80 -2.08984 -0.00051 0.00000 -0.00444 -0.00445 -2.09429 D81 2.01639 0.00017 0.00000 0.00169 0.00171 2.01809 D82 0.00002 0.00000 0.00000 -0.00003 -0.00003 0.00000 Item Value Threshold Converged? Maximum Force 0.003895 0.000450 NO RMS Force 0.001176 0.000300 NO Maximum Displacement 0.217553 0.001800 NO RMS Displacement 0.035042 0.001200 NO Predicted change in Energy=-9.741621D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.813315 -1.149238 -0.261424 2 6 0 0.701499 0.691088 -0.956494 3 1 0 0.339203 1.347282 -1.734522 4 6 0 0.701432 -0.690977 -0.956623 5 1 0 0.339086 -1.346984 -1.734785 6 8 0 1.813411 1.149117 -0.261198 7 6 0 2.486569 -0.000139 0.242021 8 1 0 2.453820 -0.000245 1.338741 9 1 0 3.530010 -0.000149 -0.105471 10 6 0 -0.705904 0.705451 1.509714 11 1 0 -0.213231 1.246050 2.314443 12 6 0 -1.065525 1.365636 0.348321 13 1 0 -0.923264 2.443287 0.285625 14 6 0 -0.705973 -0.705663 1.509594 15 1 0 -0.213355 -1.246448 2.314232 16 6 0 -1.065659 -1.365617 0.348087 17 1 0 -0.923513 -2.443273 0.285213 18 6 0 -2.110361 0.779064 -0.578150 19 1 0 -1.982132 1.173514 -1.595106 20 1 0 -3.095470 1.137965 -0.249589 21 6 0 -2.110441 -0.778784 -0.578282 22 1 0 -1.982252 -1.173076 -1.595304 23 1 0 -3.095585 -1.137641 -0.249780 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.259659 0.000000 3 H 3.252020 1.080359 0.000000 4 C 1.389096 1.382065 2.211523 0.000000 5 H 2.093621 2.211519 2.694266 1.080360 0.000000 6 O 2.298355 1.389092 2.093619 2.259659 3.252017 7 C 1.423782 2.258475 3.214568 2.258477 3.214567 8 H 2.071463 2.969288 3.966406 2.969287 3.966405 9 H 2.071658 3.033567 3.827614 3.033571 3.827614 10 C 3.594895 2.839573 3.468323 3.164400 3.978853 11 H 4.059481 3.441474 4.087731 3.910058 4.839951 12 C 3.870931 2.297810 2.512337 3.009099 3.697374 13 H 4.549106 2.693124 2.622222 3.742517 4.476801 14 C 3.111283 3.164409 3.978853 2.839583 3.468349 15 H 3.278849 3.910071 4.839955 3.441493 4.087767 16 C 2.950732 3.009122 3.697394 2.297829 2.512372 17 H 3.076292 3.742555 4.476840 2.693167 2.622289 18 C 4.383366 2.838563 2.767749 3.195379 3.443498 19 H 4.645353 2.800434 2.332001 3.329490 3.429355 20 H 5.415498 3.887980 3.747776 4.273336 4.491877 21 C 3.953922 3.195398 3.443516 2.838570 2.767767 22 H 4.023199 3.329520 3.429394 2.800445 2.332018 23 H 4.908928 4.273352 4.491890 3.887991 3.747804 6 7 8 9 10 6 O 0.000000 7 C 1.423785 0.000000 8 H 2.071463 1.097208 0.000000 9 H 2.071661 1.099782 1.801092 0.000000 10 C 3.111256 3.506678 3.242082 4.587991 0.000000 11 H 3.278810 3.624477 3.101355 4.628266 1.087457 12 C 2.950706 3.807101 3.902865 4.815625 1.383476 13 H 3.076244 4.195140 4.299372 5.094604 2.136753 14 C 3.594887 3.506684 3.242082 4.587999 1.411114 15 H 4.059477 3.624491 3.101359 4.628283 2.167894 16 C 3.870938 3.807112 3.902867 4.815641 2.401692 17 H 4.549130 4.195167 4.299382 5.094640 3.385443 18 C 3.953907 4.734090 5.011341 5.713527 2.517359 19 H 4.023189 4.972101 5.446360 5.829254 3.389358 20 H 4.908907 5.718053 5.883276 6.724066 2.998707 21 C 4.383372 4.734098 5.011344 5.713537 2.921541 22 H 4.645371 4.972113 5.446364 5.829270 3.846955 23 H 5.415499 5.718061 5.883278 6.724078 3.493334 11 12 13 14 15 11 H 0.000000 12 C 2.146239 0.000000 13 H 2.460411 1.088807 0.000000 14 C 2.167893 2.401690 3.385440 0.000000 15 H 2.492498 3.378459 4.270054 1.087457 0.000000 16 C 3.378461 2.731254 3.812077 1.383479 2.146241 17 H 4.270056 3.812079 4.886561 2.136755 2.460413 18 C 3.490598 1.514628 2.219222 2.921541 4.008392 19 H 4.291718 2.157310 2.504131 3.846954 4.926227 20 H 3.859177 2.128381 2.590135 3.493335 4.534887 21 C 4.008393 2.559097 3.540828 2.517361 3.490599 22 H 4.926228 3.326128 4.211583 3.389359 4.291719 23 H 4.534886 3.277997 4.222403 2.998708 3.859177 16 17 18 19 20 16 C 0.000000 17 H 1.088807 0.000000 18 C 2.559097 3.540828 0.000000 19 H 3.326125 4.211582 1.098286 0.000000 20 H 3.277999 4.222403 1.098728 1.746769 0.000000 21 C 1.514629 2.219222 1.557847 2.204963 2.179965 22 H 2.157309 2.504131 2.204964 2.346591 2.896742 23 H 2.128384 2.590133 2.179966 2.896743 2.275607 21 22 23 21 C 0.000000 22 H 1.098286 0.000000 23 H 1.098727 1.746769 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 8 0 1.823371 -1.149181 -0.185931 2 6 0 0.743345 0.691038 -0.929702 3 1 0 0.415824 1.347150 -1.723063 4 6 0 0.743337 -0.691026 -0.929712 5 1 0 0.415821 -1.347116 -1.723095 6 8 0 1.823369 1.149174 -0.185902 7 6 0 2.473633 -0.000011 0.346725 8 1 0 2.392364 -0.000023 1.440919 9 1 0 3.531435 -0.000007 0.045767 10 6 0 -0.771858 0.705555 1.471781 11 1 0 -0.315314 1.246244 2.297484 12 6 0 -1.079737 1.365625 0.295549 13 1 0 -0.934880 2.443277 0.239117 14 6 0 -0.771868 -0.705559 1.471783 15 1 0 -0.315334 -1.246254 2.297487 16 6 0 -1.079756 -1.365628 0.295549 17 1 0 -0.934925 -2.443284 0.239124 18 6 0 -2.082511 0.778930 -0.676218 19 1 0 -1.909401 1.173298 -1.686534 20 1 0 -3.081213 1.137818 -0.391622 21 6 0 -2.082525 -0.778918 -0.676216 22 1 0 -1.909423 -1.173293 -1.686531 23 1 0 -3.081233 -1.137788 -0.391617 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9282136 1.0116688 0.9432028 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 650.1584137310 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: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\E2Endo_TS631Gd_MO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999963 0.000032 0.008545 -0.000012 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=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490149277 A.U. after 13 cycles NFock= 13 Conv=0.30D-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 8 0.000623550 0.000156755 0.000094324 2 6 -0.000669537 0.001225162 0.000491437 3 1 0.000239876 -0.000255257 -0.000524881 4 6 -0.000667053 -0.001225914 0.000489443 5 1 0.000239433 0.000255041 -0.000524009 6 8 0.000625845 -0.000157074 0.000094370 7 6 0.000492247 0.000000392 0.000082197 8 1 0.000191649 0.000000021 -0.000208333 9 1 0.000063387 0.000000088 -0.000240715 10 6 -0.000393040 -0.000460183 0.000595522 11 1 -0.000031493 -0.000000565 0.000052852 12 6 0.000537400 -0.000001891 -0.000937120 13 1 -0.000221237 0.000046523 0.000261850 14 6 -0.000393562 0.000459105 0.000593122 15 1 -0.000031328 0.000000529 0.000052888 16 6 0.000537187 0.000003609 -0.000935077 17 1 -0.000220420 -0.000046323 0.000261318 18 6 -0.000502751 0.000109262 0.000203062 19 1 0.000090827 -0.000019579 0.000022727 20 1 -0.000050051 0.000022042 -0.000075450 21 6 -0.000501406 -0.000109371 0.000202984 22 1 0.000090661 0.000019752 0.000022693 23 1 -0.000050184 -0.000022123 -0.000075204 ------------------------------------------------------------------- Cartesian Forces: Max 0.001225914 RMS 0.000400593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000851078 RMS 0.000235684 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 0.02529 0.02840 0.03203 0.03485 Eigenvalues --- 0.03606 0.04080 0.04360 0.04643 0.05189 Eigenvalues --- 0.05191 0.05464 0.07199 0.07241 0.07503 Eigenvalues --- 0.07568 0.07930 0.08524 0.09196 0.09510 Eigenvalues --- 0.09513 0.10062 0.10656 0.10972 0.11802 Eigenvalues --- 0.11866 0.12689 0.14570 0.18643 0.19025 Eigenvalues --- 0.23549 0.25511 0.25892 0.26125 0.28657 Eigenvalues --- 0.29806 0.29979 0.30415 0.31515 0.31908 Eigenvalues --- 0.32086 0.32739 0.33968 0.35271 0.35273 Eigenvalues --- 0.35973 0.36064 0.37504 0.38793 0.39114 Eigenvalues --- 0.41539 0.41740 0.43852 Eigenvectors required to have negative eigenvalues: R6 R8 D11 D7 D2 1 -0.56211 -0.56210 0.17459 -0.17457 -0.15433 D16 R4 D61 D45 D68 1 0.15431 0.12449 -0.11763 0.11762 0.11193 RFO step: Lambda0=7.360436117D-06 Lambda=-1.89451067D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02397159 RMS(Int)= 0.00047524 Iteration 2 RMS(Cart)= 0.00056965 RMS(Int)= 0.00011890 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00011890 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62501 0.00072 0.00000 0.00072 0.00073 2.62574 R2 2.69056 0.00008 0.00000 0.00000 -0.00002 2.69054 R3 2.04158 0.00014 0.00000 0.00089 0.00089 2.04247 R4 2.61172 0.00085 0.00000 0.00047 0.00047 2.61219 R5 2.62500 0.00072 0.00000 0.00078 0.00079 2.62579 R6 4.34223 0.00050 0.00000 0.02115 0.02114 4.36337 R7 2.04158 0.00014 0.00000 0.00088 0.00088 2.04246 R8 4.34227 0.00050 0.00000 0.02155 0.02154 4.36381 R9 2.69056 0.00007 0.00000 -0.00004 -0.00005 2.69051 R10 2.07342 -0.00021 0.00000 -0.00029 -0.00029 2.07313 R11 2.07829 0.00014 0.00000 0.00205 0.00205 2.08034 R12 2.05500 0.00002 0.00000 0.00001 0.00001 2.05500 R13 2.61439 0.00051 0.00000 -0.00035 -0.00037 2.61402 R14 2.66662 -0.00030 0.00000 0.00076 0.00071 2.66733 R15 2.05755 0.00000 0.00000 0.00014 0.00014 2.05769 R16 2.86223 0.00019 0.00000 0.00065 0.00067 2.86291 R17 2.05500 0.00002 0.00000 0.00001 0.00001 2.05501 R18 2.61440 0.00051 0.00000 -0.00038 -0.00040 2.61399 R19 2.05755 0.00000 0.00000 0.00014 0.00014 2.05769 R20 2.86223 0.00019 0.00000 0.00063 0.00066 2.86289 R21 2.07546 -0.00002 0.00000 0.00006 0.00006 2.07552 R22 2.07629 0.00003 0.00000 0.00012 0.00012 2.07642 R23 2.94391 0.00000 0.00000 0.00065 0.00072 2.94462 R24 2.07546 -0.00002 0.00000 0.00006 0.00006 2.07552 R25 2.07629 0.00003 0.00000 0.00013 0.00013 2.07642 A1 1.86420 0.00037 0.00000 0.00223 0.00141 1.86561 A2 2.22346 -0.00006 0.00000 -0.00604 -0.00598 2.21747 A3 2.01377 0.00004 0.00000 0.00356 0.00367 2.01743 A4 1.54355 -0.00001 0.00000 0.00370 0.00366 1.54721 A5 1.90691 -0.00029 0.00000 0.00028 0.00006 1.90697 A6 1.86876 -0.00012 0.00000 -0.00110 -0.00109 1.86767 A7 1.80753 0.00078 0.00000 0.00154 0.00166 1.80919 A8 1.90690 -0.00029 0.00000 0.00031 0.00010 1.90700 A9 2.01376 0.00004 0.00000 0.00361 0.00371 2.01747 A10 1.80753 0.00078 0.00000 0.00153 0.00165 1.80918 A11 2.22345 -0.00006 0.00000 -0.00596 -0.00590 2.21755 A12 1.86877 -0.00012 0.00000 -0.00121 -0.00120 1.86757 A13 1.54357 -0.00001 0.00000 0.00354 0.00351 1.54707 A14 1.86420 0.00037 0.00000 0.00224 0.00142 1.86561 A15 1.87855 -0.00015 0.00000 0.00154 0.00090 1.87945 A16 1.91691 0.00009 0.00000 -0.00182 -0.00165 1.91526 A17 1.91443 -0.00002 0.00000 0.00093 0.00109 1.91551 A18 1.91691 0.00009 0.00000 -0.00179 -0.00162 1.91529 A19 1.91443 -0.00002 0.00000 0.00093 0.00109 1.91551 A20 1.92212 0.00001 0.00000 0.00022 0.00021 1.92233 A21 2.09643 0.00003 0.00000 0.00035 0.00034 2.09678 A22 2.09117 -0.00003 0.00000 -0.00046 -0.00047 2.09070 A23 2.06816 0.00000 0.00000 0.00064 0.00066 2.06882 A24 1.70794 0.00034 0.00000 -0.00021 -0.00018 1.70776 A25 1.72883 -0.00001 0.00000 0.00571 0.00572 1.73455 A26 1.64030 -0.00002 0.00000 -0.00097 -0.00101 1.63929 A27 2.07908 -0.00001 0.00000 -0.00177 -0.00180 2.07728 A28 2.10366 -0.00013 0.00000 0.00020 0.00020 2.10386 A29 2.02441 0.00000 0.00000 -0.00024 -0.00021 2.02419 A30 2.09117 -0.00003 0.00000 -0.00047 -0.00048 2.09069 A31 2.06816 0.00000 0.00000 0.00067 0.00069 2.06885 A32 2.09643 0.00003 0.00000 0.00034 0.00033 2.09676 A33 1.70794 0.00034 0.00000 -0.00030 -0.00027 1.70766 A34 1.72886 -0.00001 0.00000 0.00570 0.00571 1.73457 A35 1.64029 -0.00002 0.00000 -0.00105 -0.00110 1.63920 A36 2.07908 -0.00001 0.00000 -0.00175 -0.00179 2.07729 A37 2.10366 -0.00013 0.00000 0.00026 0.00025 2.10391 A38 2.02440 0.00000 0.00000 -0.00023 -0.00020 2.02421 A39 1.92491 -0.00007 0.00000 -0.00136 -0.00136 1.92355 A40 1.88502 0.00007 0.00000 0.00081 0.00082 1.88583 A41 1.96856 0.00000 0.00000 0.00043 0.00042 1.96898 A42 1.83823 0.00000 0.00000 -0.00003 -0.00003 1.83820 A43 1.93808 0.00002 0.00000 -0.00107 -0.00106 1.93702 A44 1.90353 -0.00002 0.00000 0.00128 0.00128 1.90481 A45 1.96856 0.00000 0.00000 0.00043 0.00042 1.96898 A46 1.92490 -0.00007 0.00000 -0.00136 -0.00136 1.92354 A47 1.88502 0.00007 0.00000 0.00083 0.00083 1.88585 A48 1.93808 0.00002 0.00000 -0.00106 -0.00105 1.93703 A49 1.90353 -0.00002 0.00000 0.00127 0.00127 1.90480 A50 1.83823 0.00000 0.00000 -0.00004 -0.00004 1.83819 D1 0.05129 -0.00006 0.00000 -0.04206 -0.04206 0.00923 D2 2.69323 -0.00058 0.00000 -0.04738 -0.04743 2.64580 D3 -1.93560 -0.00019 0.00000 -0.04156 -0.04154 -1.97714 D4 -0.08206 0.00009 0.00000 0.06720 0.06719 -0.01487 D5 2.00432 0.00016 0.00000 0.06493 0.06483 2.06915 D6 -2.16403 0.00022 0.00000 0.06464 0.06473 -2.09930 D7 2.56539 -0.00058 0.00000 -0.00245 -0.00249 2.56290 D8 0.00002 0.00000 0.00000 -0.00020 -0.00020 -0.00018 D9 -1.77102 0.00014 0.00000 -0.00114 -0.00113 -1.77215 D10 -0.00001 0.00000 0.00000 0.00012 0.00012 0.00011 D11 -2.56539 0.00058 0.00000 0.00238 0.00241 -2.56297 D12 1.94676 0.00071 0.00000 0.00144 0.00148 1.94824 D13 -1.94678 -0.00071 0.00000 -0.00124 -0.00129 -1.94807 D14 1.77103 -0.00014 0.00000 0.00101 0.00100 1.77204 D15 -0.00001 0.00000 0.00000 0.00007 0.00007 0.00006 D16 -2.69324 0.00058 0.00000 0.04747 0.04753 -2.64571 D17 -0.05127 0.00006 0.00000 0.04187 0.04187 -0.00940 D18 1.93562 0.00018 0.00000 0.04148 0.04147 1.97709 D19 -3.04152 -0.00020 0.00000 -0.00556 -0.00554 -3.04706 D20 -0.92448 -0.00012 0.00000 -0.00599 -0.00599 -0.93046 D21 1.11972 -0.00012 0.00000 -0.00553 -0.00550 1.11421 D22 0.99296 -0.00011 0.00000 -0.00025 -0.00029 0.99268 D23 3.11001 -0.00003 0.00000 -0.00068 -0.00073 3.10928 D24 -1.12898 -0.00003 0.00000 -0.00022 -0.00025 -1.12923 D25 -1.02123 -0.00009 0.00000 -0.00080 -0.00066 -1.02189 D26 1.09581 -0.00001 0.00000 -0.00123 -0.00111 1.09471 D27 3.14001 -0.00001 0.00000 -0.00078 -0.00062 3.13938 D28 1.02125 0.00009 0.00000 0.00067 0.00053 1.02178 D29 -1.09580 0.00001 0.00000 0.00111 0.00099 -1.09481 D30 -3.14000 0.00001 0.00000 0.00067 0.00051 -3.13948 D31 -0.99295 0.00011 0.00000 0.00013 0.00016 -0.99278 D32 -3.11000 0.00003 0.00000 0.00057 0.00062 -3.10937 D33 1.12899 0.00003 0.00000 0.00012 0.00015 1.12914 D34 3.04154 0.00020 0.00000 0.00543 0.00541 3.04695 D35 0.92449 0.00012 0.00000 0.00587 0.00587 0.93036 D36 -1.11970 0.00012 0.00000 0.00542 0.00539 -1.11431 D37 0.08205 -0.00009 0.00000 -0.06712 -0.06712 0.01493 D38 -2.00433 -0.00016 0.00000 -0.06483 -0.06474 -2.06907 D39 2.16402 -0.00022 0.00000 -0.06457 -0.06466 2.09936 D40 1.74575 0.00005 0.00000 0.00103 0.00105 1.74680 D41 -0.08677 -0.00014 0.00000 -0.00507 -0.00507 -0.09184 D42 -2.80312 0.00020 0.00000 -0.00020 -0.00021 -2.80333 D43 -1.14600 0.00008 0.00000 -0.00131 -0.00127 -1.14727 D44 -2.97852 -0.00011 0.00000 -0.00741 -0.00739 -2.98591 D45 0.58831 0.00023 0.00000 -0.00254 -0.00254 0.58577 D46 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D47 -2.89253 0.00002 0.00000 -0.00248 -0.00247 -2.89499 D48 2.89253 -0.00002 0.00000 0.00245 0.00243 2.89496 D49 0.00000 0.00000 0.00000 -0.00003 -0.00003 -0.00003 D50 -0.96313 0.00016 0.00000 0.00373 0.00374 -0.95939 D51 -2.96340 0.00016 0.00000 0.00403 0.00403 -2.95936 D52 1.21488 0.00014 0.00000 0.00160 0.00162 1.21649 D53 -2.73545 -0.00020 0.00000 0.00454 0.00454 -2.73092 D54 1.54747 -0.00020 0.00000 0.00483 0.00483 1.55230 D55 -0.55744 -0.00022 0.00000 0.00241 0.00241 -0.55503 D56 0.81868 0.00014 0.00000 0.00962 0.00962 0.82830 D57 -1.18159 0.00014 0.00000 0.00992 0.00992 -1.17167 D58 2.99669 0.00011 0.00000 0.00749 0.00750 3.00419 D59 1.14599 -0.00008 0.00000 0.00129 0.00125 1.14724 D60 2.97854 0.00011 0.00000 0.00732 0.00730 2.98584 D61 -0.58831 -0.00023 0.00000 0.00267 0.00267 -0.58565 D62 -1.74577 -0.00005 0.00000 -0.00108 -0.00110 -1.74687 D63 0.08678 0.00014 0.00000 0.00496 0.00495 0.09173 D64 2.80311 -0.00020 0.00000 0.00030 0.00031 2.80343 D65 -1.21486 -0.00014 0.00000 -0.00172 -0.00173 -1.21659 D66 0.96315 -0.00016 0.00000 -0.00384 -0.00385 0.95930 D67 2.96341 -0.00016 0.00000 -0.00415 -0.00415 2.95926 D68 0.55745 0.00022 0.00000 -0.00268 -0.00268 0.55477 D69 2.73546 0.00020 0.00000 -0.00480 -0.00480 2.73066 D70 -1.54746 0.00020 0.00000 -0.00510 -0.00510 -1.55256 D71 -2.99669 -0.00011 0.00000 -0.00755 -0.00756 -3.00426 D72 -0.81868 -0.00014 0.00000 -0.00967 -0.00968 -0.82836 D73 1.18158 -0.00013 0.00000 -0.00998 -0.00998 1.17160 D74 0.00000 0.00000 0.00000 0.00016 0.00016 0.00016 D75 -2.17080 0.00007 0.00000 0.00245 0.00245 -2.16835 D76 2.09428 0.00007 0.00000 0.00235 0.00235 2.09663 D77 2.17080 -0.00007 0.00000 -0.00214 -0.00214 2.16866 D78 0.00000 0.00000 0.00000 0.00015 0.00015 0.00015 D79 -2.01810 0.00000 0.00000 0.00005 0.00005 -2.01804 D80 -2.09429 -0.00007 0.00000 -0.00202 -0.00201 -2.09630 D81 2.01809 0.00000 0.00000 0.00028 0.00028 2.01837 D82 0.00000 0.00000 0.00000 0.00017 0.00017 0.00017 Item Value Threshold Converged? Maximum Force 0.000851 0.000450 NO RMS Force 0.000236 0.000300 YES Maximum Displacement 0.179003 0.001800 NO RMS Displacement 0.023929 0.001200 NO Predicted change in Energy=-9.480266D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.815488 -1.149571 -0.238455 2 6 0 0.708449 0.691192 -0.941879 3 1 0 0.352034 1.342500 -1.727345 4 6 0 0.708465 -0.691119 -0.942003 5 1 0 0.351949 -1.342356 -1.727475 6 8 0 1.815571 1.149510 -0.238347 7 6 0 2.517629 -0.000068 0.222812 8 1 0 2.548544 -0.000136 1.319431 9 1 0 3.540081 -0.000085 -0.185237 10 6 0 -0.728980 0.705613 1.517941 11 1 0 -0.244563 1.245747 2.327983 12 6 0 -1.079102 1.366519 0.354294 13 1 0 -0.941865 2.445236 0.297750 14 6 0 -0.729114 -0.705877 1.517825 15 1 0 -0.244799 -1.246232 2.327782 16 6 0 -1.079391 -1.366552 0.354107 17 1 0 -0.942293 -2.445276 0.297371 18 6 0 -2.114465 0.779265 -0.582901 19 1 0 -1.973444 1.172683 -1.598593 20 1 0 -3.103196 1.139501 -0.266693 21 6 0 -2.114543 -0.778961 -0.583096 22 1 0 -1.973405 -1.172146 -1.598864 23 1 0 -3.103369 -1.139170 -0.267146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.260255 0.000000 3 H 3.250986 1.080828 0.000000 4 C 1.389482 1.382311 2.208939 0.000000 5 H 2.096734 2.208975 2.684856 1.080823 0.000000 6 O 2.299081 1.389508 2.096736 2.260250 3.251014 7 C 1.423771 2.259973 3.208645 2.259960 3.208664 8 H 2.070165 2.996233 3.988756 2.996237 3.988762 9 H 2.073251 3.011397 3.787384 3.011357 3.787397 10 C 3.605684 2.849057 3.479382 3.173080 3.986892 11 H 4.070377 3.450762 4.100118 3.918230 4.847767 12 C 3.880814 2.308997 2.526251 3.018221 3.704007 13 H 4.562144 2.708669 2.644090 3.754638 4.485682 14 C 3.123521 3.173095 3.986960 2.849142 3.479335 15 H 3.292370 3.918288 4.847865 3.450849 4.100056 16 C 2.962860 3.018321 3.704103 2.309230 2.526322 17 H 3.093755 3.754747 4.485755 2.708896 2.644144 18 C 4.391308 2.847010 2.776797 3.203111 3.448843 19 H 4.647456 2.802794 2.335221 3.331292 3.427752 20 H 5.425321 3.896857 3.756771 4.282053 4.497947 21 C 3.962484 3.203023 3.448753 2.847087 2.776796 22 H 4.025784 3.331066 3.427480 2.802727 2.335119 23 H 4.918952 4.281991 4.497852 3.896956 3.756736 6 7 8 9 10 6 O 0.000000 7 C 1.423757 0.000000 8 H 2.070171 1.097055 0.000000 9 H 2.073240 1.100869 1.801992 0.000000 10 C 3.123513 3.565924 3.358519 4.650130 0.000000 11 H 3.292334 3.689649 3.220380 4.710829 1.087461 12 C 2.962676 3.849847 3.994878 4.847221 1.383278 13 H 3.093503 4.237125 4.382537 5.128422 2.135527 14 C 3.605832 3.566029 3.358642 4.650225 1.411490 15 H 4.070592 3.689828 3.220604 4.710994 2.167941 16 C 3.881028 3.850073 3.995104 4.847437 2.402325 17 H 4.562379 4.237412 4.382837 5.128699 3.385763 18 C 3.962447 4.765797 5.096075 5.721836 2.517644 19 H 4.025847 4.986240 5.508062 5.811361 3.388161 20 H 4.918859 5.756032 5.979693 6.740803 3.001680 21 C 4.391315 4.765834 5.096132 5.721863 2.922003 22 H 4.647304 4.986146 5.508001 5.811247 3.845653 23 H 5.425390 5.756147 5.979862 6.740894 3.496782 11 12 13 14 15 11 H 0.000000 12 C 2.146274 0.000000 13 H 2.459034 1.088881 0.000000 14 C 2.167945 2.402316 3.385759 0.000000 15 H 2.491979 3.378933 4.270113 1.087462 0.000000 16 C 3.378939 2.733071 3.814685 1.383266 2.146256 17 H 4.270113 3.814674 4.890512 2.135523 2.459019 18 C 3.491043 1.514984 2.219459 2.921967 4.008786 19 H 4.290964 2.156661 2.505926 3.845700 4.925017 20 H 3.862048 2.129347 2.587449 3.496597 4.538001 21 C 4.008821 2.560063 3.542106 2.517662 3.491059 22 H 4.924960 3.325572 4.212681 3.388129 4.290934 23 H 4.538204 3.280598 4.223645 3.001825 3.862194 16 17 18 19 20 16 C 0.000000 17 H 1.088880 0.000000 18 C 2.560057 3.542108 0.000000 19 H 3.325671 4.212788 1.098315 0.000000 20 H 3.280469 4.223540 1.098794 1.746826 0.000000 21 C 1.514976 2.219459 1.558226 2.204554 2.181293 22 H 2.156653 2.505944 2.204560 2.344830 2.897382 23 H 2.129353 2.587439 2.181290 2.897266 2.278671 21 22 23 21 C 0.000000 22 H 1.098317 0.000000 23 H 1.098795 1.746819 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 8 0 1.826855 -1.149557 -0.165851 2 6 0 0.753145 0.691192 -0.919207 3 1 0 0.433037 1.342490 -1.720163 4 6 0 0.753178 -0.691119 -0.919318 5 1 0 0.432979 -1.342366 -1.720273 6 8 0 1.826915 1.149525 -0.165760 7 6 0 2.507146 -0.000044 0.327048 8 1 0 2.487854 -0.000102 1.423934 9 1 0 3.547198 -0.000056 -0.033792 10 6 0 -0.795326 0.705621 1.472269 11 1 0 -0.348483 1.245767 2.303622 12 6 0 -1.091844 1.366515 0.293814 13 1 0 -0.952172 2.445233 0.243600 14 6 0 -0.795443 -0.705869 1.472159 15 1 0 -0.348690 -1.246213 2.303432 16 6 0 -1.092103 -1.366556 0.293639 17 1 0 -0.952545 -2.445279 0.243245 18 6 0 -2.083237 0.779245 -0.689766 19 1 0 -1.895895 1.172656 -1.697946 20 1 0 -3.085404 1.139475 -0.419131 21 6 0 -2.083295 -0.778981 -0.689951 22 1 0 -1.895825 -1.172174 -1.698194 23 1 0 -3.085538 -1.139196 -0.419572 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9294232 1.0021313 0.9342799 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 648.8481565019 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: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\E2Endo_TS631Gd_MO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000037 0.002197 0.000014 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=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490276988 A.U. after 12 cycles NFock= 12 Conv=0.48D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000051950 0.000159328 0.000187833 2 6 0.000097173 -0.000197668 -0.000090499 3 1 -0.000048999 0.000072698 0.000105646 4 6 0.000087841 0.000197829 -0.000084640 5 1 -0.000047506 -0.000072331 0.000103994 6 8 -0.000058018 -0.000158388 0.000188141 7 6 0.000012584 -0.000001407 0.000306287 8 1 0.000162775 0.000000066 -0.000376698 9 1 -0.000007731 -0.000000123 -0.000181006 10 6 -0.000114081 0.000067305 -0.000100697 11 1 0.000005722 0.000015949 -0.000026706 12 6 -0.000055340 0.000022431 0.000092839 13 1 0.000003286 -0.000012924 -0.000035040 14 6 -0.000113976 -0.000065858 -0.000096919 15 1 0.000005214 -0.000015999 -0.000026579 16 6 -0.000051600 -0.000023903 0.000088108 17 1 0.000001930 0.000012590 -0.000034171 18 6 0.000070811 -0.000079643 -0.000036293 19 1 -0.000024848 -0.000015194 0.000009620 20 1 0.000041749 -0.000015405 0.000016591 21 6 0.000067622 0.000080050 -0.000035924 22 1 -0.000024756 0.000015199 0.000009738 23 1 0.000042099 0.000015399 0.000016374 ------------------------------------------------------------------- Cartesian Forces: Max 0.000376698 RMS 0.000099561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000371563 RMS 0.000069775 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 0.00083 0.00190 0.00411 Eigenvalues --- 0.01344 0.01440 0.01498 0.01598 0.02301 Eigenvalues --- 0.02371 0.02529 0.02831 0.03216 0.03485 Eigenvalues --- 0.03606 0.04080 0.04362 0.04643 0.05189 Eigenvalues --- 0.05189 0.05474 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 0.19002 Eigenvalues --- 0.23518 0.25511 0.25891 0.26095 0.28656 Eigenvalues --- 0.29781 0.29950 0.30414 0.31514 0.31907 Eigenvalues --- 0.32075 0.32721 0.33949 0.35271 0.35273 Eigenvalues --- 0.35973 0.36063 0.37482 0.38793 0.39111 Eigenvalues --- 0.41537 0.41725 0.43842 Eigenvectors required to have negative eigenvalues: R6 R8 D11 D7 D2 1 0.56188 0.56185 -0.17437 0.17434 0.15273 D16 R4 D61 D45 D68 1 -0.15273 -0.12458 0.11760 -0.11760 -0.11188 RFO step: Lambda0=2.228314045D-07 Lambda=-1.56604777D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03945797 RMS(Int)= 0.00176249 Iteration 2 RMS(Cart)= 0.00212531 RMS(Int)= 0.00049954 Iteration 3 RMS(Cart)= 0.00000119 RMS(Int)= 0.00049953 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00049953 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62574 0.00005 0.00000 0.00026 0.00030 2.62604 R2 2.69054 -0.00012 0.00000 -0.00285 -0.00293 2.68761 R3 2.04247 -0.00002 0.00000 0.00051 0.00051 2.04298 R4 2.61219 -0.00010 0.00000 0.00001 -0.00002 2.61217 R5 2.62579 0.00005 0.00000 -0.00020 -0.00017 2.62562 R6 4.36337 0.00002 0.00000 -0.00116 -0.00120 4.36217 R7 2.04246 -0.00002 0.00000 0.00059 0.00059 2.04305 R8 4.36381 0.00002 0.00000 -0.00487 -0.00491 4.35890 R9 2.69051 -0.00011 0.00000 -0.00259 -0.00268 2.68783 R10 2.07313 -0.00037 0.00000 -0.00253 -0.00253 2.07061 R11 2.08034 0.00006 0.00000 0.00402 0.00402 2.08436 R12 2.05500 -0.00001 0.00000 -0.00033 -0.00033 2.05467 R13 2.61402 -0.00015 0.00000 -0.00011 -0.00019 2.61383 R14 2.66733 0.00005 0.00000 -0.00020 -0.00036 2.66697 R15 2.05769 -0.00001 0.00000 0.00008 0.00008 2.05777 R16 2.86291 -0.00005 0.00000 -0.00021 -0.00010 2.86281 R17 2.05501 -0.00001 0.00000 -0.00035 -0.00035 2.05466 R18 2.61399 -0.00015 0.00000 0.00010 0.00002 2.61401 R19 2.05769 -0.00001 0.00000 0.00009 0.00009 2.05778 R20 2.86289 -0.00005 0.00000 -0.00007 0.00005 2.86294 R21 2.07552 -0.00002 0.00000 0.00009 0.00009 2.07561 R22 2.07642 -0.00004 0.00000 -0.00016 -0.00016 2.07626 R23 2.94462 -0.00011 0.00000 -0.00089 -0.00059 2.94403 R24 2.07552 -0.00002 0.00000 0.00007 0.00007 2.07559 R25 2.07642 -0.00004 0.00000 -0.00019 -0.00019 2.07623 A1 1.86561 0.00010 0.00000 0.00171 -0.00172 1.86389 A2 2.21747 0.00009 0.00000 0.00119 0.00143 2.21890 A3 2.01743 -0.00004 0.00000 0.00424 0.00471 2.02214 A4 1.54721 -0.00014 0.00000 -0.00163 -0.00174 1.54547 A5 1.90697 -0.00005 0.00000 -0.00057 -0.00147 1.90550 A6 1.86767 0.00000 0.00000 -0.00037 -0.00035 1.86733 A7 1.80919 0.00017 0.00000 -0.00686 -0.00633 1.80286 A8 1.90700 -0.00006 0.00000 -0.00088 -0.00176 1.90524 A9 2.01747 -0.00004 0.00000 0.00388 0.00435 2.02182 A10 1.80918 0.00018 0.00000 -0.00676 -0.00623 1.80295 A11 2.21755 0.00009 0.00000 0.00052 0.00076 2.21831 A12 1.86757 0.00000 0.00000 0.00057 0.00059 1.86815 A13 1.54707 -0.00014 0.00000 -0.00037 -0.00049 1.54659 A14 1.86561 0.00011 0.00000 0.00167 -0.00179 1.86382 A15 1.87945 -0.00010 0.00000 0.00052 -0.00218 1.87727 A16 1.91526 0.00006 0.00000 -0.00186 -0.00116 1.91411 A17 1.91551 -0.00001 0.00000 0.00208 0.00272 1.91823 A18 1.91529 0.00006 0.00000 -0.00212 -0.00141 1.91388 A19 1.91551 -0.00001 0.00000 0.00207 0.00271 1.91822 A20 1.92233 0.00000 0.00000 -0.00067 -0.00071 1.92163 A21 2.09678 -0.00003 0.00000 0.00034 0.00030 2.09708 A22 2.09070 0.00002 0.00000 0.00044 0.00039 2.09109 A23 2.06882 0.00000 0.00000 -0.00004 0.00004 2.06886 A24 1.70776 0.00006 0.00000 -0.00340 -0.00328 1.70448 A25 1.73455 0.00000 0.00000 0.00172 0.00175 1.73630 A26 1.63929 -0.00007 0.00000 0.00177 0.00161 1.64090 A27 2.07728 0.00002 0.00000 -0.00003 -0.00013 2.07715 A28 2.10386 -0.00002 0.00000 0.00092 0.00088 2.10474 A29 2.02419 0.00000 0.00000 -0.00086 -0.00071 2.02348 A30 2.09069 0.00002 0.00000 0.00050 0.00045 2.09114 A31 2.06885 0.00000 0.00000 -0.00028 -0.00020 2.06865 A32 2.09676 -0.00003 0.00000 0.00044 0.00040 2.09717 A33 1.70766 0.00006 0.00000 -0.00254 -0.00242 1.70524 A34 1.73457 0.00000 0.00000 0.00167 0.00170 1.73626 A35 1.63920 -0.00007 0.00000 0.00257 0.00241 1.64160 A36 2.07729 0.00002 0.00000 -0.00014 -0.00025 2.07704 A37 2.10391 -0.00002 0.00000 0.00046 0.00042 2.10433 A38 2.02421 0.00000 0.00000 -0.00097 -0.00082 2.02338 A39 1.92355 0.00002 0.00000 -0.00022 -0.00021 1.92334 A40 1.88583 -0.00003 0.00000 0.00011 0.00012 1.88596 A41 1.96898 0.00002 0.00000 0.00001 -0.00004 1.96894 A42 1.83820 0.00001 0.00000 -0.00015 -0.00016 1.83804 A43 1.93702 -0.00001 0.00000 -0.00002 0.00002 1.93704 A44 1.90481 0.00000 0.00000 0.00028 0.00026 1.90507 A45 1.96898 0.00001 0.00000 0.00001 -0.00004 1.96894 A46 1.92354 0.00002 0.00000 -0.00019 -0.00018 1.92337 A47 1.88585 -0.00003 0.00000 -0.00004 -0.00003 1.88582 A48 1.93703 -0.00001 0.00000 -0.00009 -0.00004 1.93698 A49 1.90480 0.00000 0.00000 0.00034 0.00033 1.90513 A50 1.83819 0.00001 0.00000 -0.00003 -0.00003 1.83816 D1 0.00923 -0.00006 0.00000 -0.08546 -0.08535 -0.07613 D2 2.64580 -0.00005 0.00000 -0.07971 -0.07979 2.56601 D3 -1.97714 -0.00013 0.00000 -0.08242 -0.08226 -2.05941 D4 -0.01487 0.00010 0.00000 0.13768 0.13759 0.12272 D5 2.06915 0.00016 0.00000 0.13438 0.13396 2.20310 D6 -2.09930 0.00019 0.00000 0.13369 0.13407 -1.96523 D7 2.56290 -0.00003 0.00000 0.00934 0.00913 2.57204 D8 -0.00018 0.00000 0.00000 0.00159 0.00159 0.00141 D9 -1.77215 0.00014 0.00000 0.00138 0.00140 -1.77075 D10 0.00011 0.00000 0.00000 -0.00098 -0.00098 -0.00087 D11 -2.56297 0.00003 0.00000 -0.00873 -0.00853 -2.57150 D12 1.94824 0.00018 0.00000 -0.00894 -0.00872 1.93952 D13 -1.94807 -0.00018 0.00000 0.00741 0.00719 -1.94088 D14 1.77204 -0.00014 0.00000 -0.00034 -0.00036 1.77168 D15 0.00006 0.00000 0.00000 -0.00055 -0.00055 -0.00049 D16 -2.64571 0.00005 0.00000 0.07890 0.07897 -2.56674 D17 -0.00940 0.00007 0.00000 0.08701 0.08690 0.07750 D18 1.97709 0.00013 0.00000 0.08299 0.08282 2.05991 D19 -3.04706 0.00001 0.00000 0.00255 0.00261 -3.04445 D20 -0.93046 0.00004 0.00000 0.00202 0.00201 -0.92845 D21 1.11421 0.00003 0.00000 0.00181 0.00192 1.11614 D22 0.99268 -0.00003 0.00000 0.00196 0.00181 0.99448 D23 3.10928 0.00000 0.00000 0.00144 0.00121 3.11049 D24 -1.12923 -0.00001 0.00000 0.00123 0.00112 -1.12811 D25 -1.02189 -0.00005 0.00000 0.00587 0.00645 -1.01544 D26 1.09471 -0.00002 0.00000 0.00535 0.00586 1.10056 D27 3.13938 -0.00003 0.00000 0.00514 0.00577 -3.13804 D28 1.02178 0.00005 0.00000 -0.00485 -0.00542 1.01635 D29 -1.09481 0.00002 0.00000 -0.00443 -0.00493 -1.09975 D30 -3.13948 0.00003 0.00000 -0.00427 -0.00490 3.13880 D31 -0.99278 0.00003 0.00000 -0.00102 -0.00087 -0.99365 D32 -3.10937 0.00000 0.00000 -0.00061 -0.00038 -3.10975 D33 1.12914 0.00001 0.00000 -0.00045 -0.00035 1.12880 D34 3.04695 -0.00001 0.00000 -0.00156 -0.00162 3.04533 D35 0.93036 -0.00004 0.00000 -0.00114 -0.00113 0.92923 D36 -1.11431 -0.00003 0.00000 -0.00098 -0.00110 -1.11541 D37 0.01493 -0.00011 0.00000 -0.13826 -0.13817 -0.12324 D38 -2.06907 -0.00016 0.00000 -0.13512 -0.13470 -2.20376 D39 2.09936 -0.00019 0.00000 -0.13427 -0.13465 1.96471 D40 1.74680 0.00003 0.00000 0.00162 0.00172 1.74852 D41 -0.09184 -0.00001 0.00000 0.00169 0.00170 -0.09013 D42 -2.80333 -0.00002 0.00000 0.00183 0.00179 -2.80154 D43 -1.14727 0.00004 0.00000 -0.00179 -0.00165 -1.14892 D44 -2.98591 0.00000 0.00000 -0.00172 -0.00166 -2.98757 D45 0.58577 0.00000 0.00000 -0.00158 -0.00157 0.58420 D46 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D47 -2.89499 0.00002 0.00000 -0.00308 -0.00303 -2.89802 D48 2.89496 -0.00002 0.00000 0.00339 0.00334 2.89830 D49 -0.00003 0.00000 0.00000 0.00031 0.00031 0.00028 D50 -0.95939 0.00002 0.00000 -0.00049 -0.00046 -0.95985 D51 -2.95936 0.00002 0.00000 -0.00026 -0.00023 -2.95959 D52 1.21649 0.00003 0.00000 -0.00069 -0.00062 1.21587 D53 -2.73092 -0.00001 0.00000 0.00224 0.00224 -2.72868 D54 1.55230 -0.00001 0.00000 0.00248 0.00247 1.55477 D55 -0.55503 0.00000 0.00000 0.00205 0.00208 -0.55295 D56 0.82830 -0.00002 0.00000 0.00220 0.00221 0.83050 D57 -1.17167 -0.00002 0.00000 0.00243 0.00243 -1.16924 D58 3.00419 -0.00001 0.00000 0.00201 0.00204 3.00623 D59 1.14724 -0.00004 0.00000 0.00201 0.00187 1.14911 D60 2.98584 0.00000 0.00000 0.00238 0.00232 2.98816 D61 -0.58565 0.00000 0.00000 0.00043 0.00042 -0.58523 D62 -1.74687 -0.00003 0.00000 -0.00109 -0.00118 -1.74805 D63 0.09173 0.00001 0.00000 -0.00072 -0.00073 0.09100 D64 2.80343 0.00002 0.00000 -0.00267 -0.00263 2.80080 D65 -1.21659 -0.00003 0.00000 0.00160 0.00153 -1.21506 D66 0.95930 -0.00002 0.00000 0.00135 0.00131 0.96061 D67 2.95926 -0.00001 0.00000 0.00119 0.00117 2.96043 D68 0.55477 0.00000 0.00000 0.00028 0.00025 0.55502 D69 2.73066 0.00001 0.00000 0.00003 0.00003 2.73069 D70 -1.55256 0.00001 0.00000 -0.00012 -0.00012 -1.55268 D71 -3.00426 0.00001 0.00000 -0.00143 -0.00147 -3.00573 D72 -0.82836 0.00002 0.00000 -0.00168 -0.00169 -0.83005 D73 1.17160 0.00002 0.00000 -0.00184 -0.00184 1.16976 D74 0.00016 0.00000 0.00000 -0.00137 -0.00137 -0.00121 D75 -2.16835 -0.00003 0.00000 -0.00106 -0.00107 -2.16943 D76 2.09663 -0.00002 0.00000 -0.00118 -0.00120 2.09543 D77 2.16866 0.00003 0.00000 -0.00167 -0.00165 2.16701 D78 0.00015 0.00000 0.00000 -0.00136 -0.00136 -0.00121 D79 -2.01804 0.00000 0.00000 -0.00148 -0.00149 -2.01953 D80 -2.09630 0.00002 0.00000 -0.00170 -0.00168 -2.09798 D81 2.01837 0.00000 0.00000 -0.00139 -0.00139 2.01698 D82 0.00017 0.00000 0.00000 -0.00152 -0.00152 -0.00134 Item Value Threshold Converged? Maximum Force 0.000372 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.301139 0.001800 NO RMS Displacement 0.039343 0.001200 NO Predicted change in Energy=-9.015943D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.803055 -1.147767 -0.180462 2 6 0 0.712788 0.691275 -0.909947 3 1 0 0.368102 1.344151 -1.699706 4 6 0 0.712116 -0.691026 -0.910078 5 1 0 0.367746 -1.342931 -1.700829 6 8 0 1.803258 1.147086 -0.179473 7 6 0 2.554262 -0.000643 0.197036 8 1 0 2.707900 -0.001000 1.281928 9 1 0 3.526687 -0.000519 -0.323532 10 6 0 -0.758461 0.705727 1.524814 11 1 0 -0.287012 1.246294 2.341952 12 6 0 -1.094696 1.366549 0.357149 13 1 0 -0.958615 2.445580 0.303036 14 6 0 -0.758031 -0.705570 1.524638 15 1 0 -0.286274 -1.246101 2.341611 16 6 0 -1.093603 -1.366097 0.356498 17 1 0 -0.957393 -2.445110 0.302233 18 6 0 -2.116721 0.779045 -0.594338 19 1 0 -1.961104 1.172169 -1.608064 20 1 0 -3.109743 1.139614 -0.292578 21 6 0 -2.116780 -0.778867 -0.594028 22 1 0 -1.962414 -1.172348 -1.607796 23 1 0 -3.109390 -1.139294 -0.290799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.258961 0.000000 3 H 3.252207 1.081100 0.000000 4 C 1.389640 1.382301 2.209933 0.000000 5 H 2.099933 2.209647 2.687082 1.081137 0.000000 6 O 2.294853 1.389417 2.099909 2.258989 3.251985 7 C 1.422220 2.257252 3.191457 2.257395 3.191313 8 H 2.066980 3.043687 4.021720 3.043712 4.021684 9 H 2.075465 2.956431 3.698466 2.956797 3.698368 10 C 3.592321 2.844793 3.474804 3.168946 3.983732 11 H 4.057398 3.447099 4.095577 3.914993 4.845294 12 C 3.873986 2.308360 2.524071 3.017292 3.703416 13 H 4.557711 2.709705 2.642783 3.755168 4.486371 14 C 3.108387 3.168863 3.983206 2.844185 3.475233 15 H 3.276555 3.914611 4.844570 3.446501 4.096149 16 C 2.954085 3.016573 3.702702 2.306633 2.523623 17 H 3.088068 3.754437 4.485889 2.708093 2.642546 18 C 4.387315 2.848409 2.777684 3.203610 3.449591 19 H 4.646401 2.805054 2.337344 3.332384 3.428976 20 H 5.420356 3.897935 3.757293 4.282424 4.498792 21 C 3.958817 3.204306 3.450271 2.847851 2.777777 22 H 4.026989 3.334185 3.431111 2.805635 2.338247 23 H 4.913691 4.282916 4.499497 3.897224 3.757676 6 7 8 9 10 6 O 0.000000 7 C 1.422338 0.000000 8 H 2.066923 1.095717 0.000000 9 H 2.075562 1.102997 1.802198 0.000000 10 C 3.108343 3.638143 3.545999 4.719921 0.000000 11 H 3.276684 3.772049 3.413047 4.817016 1.087285 12 C 2.955379 3.899967 4.145496 4.867174 1.383178 13 H 3.089797 4.282002 4.515231 5.147224 2.135390 14 C 3.591175 3.637408 3.545139 4.719284 1.411298 15 H 4.055780 3.770810 3.411492 4.815925 2.167891 16 C 3.872358 3.898308 4.143831 4.865626 2.402029 17 H 4.555997 4.279977 4.513076 5.145345 3.385566 18 C 3.959015 4.801277 5.235056 5.703429 2.518145 19 H 4.026403 5.002240 5.614978 5.756828 3.388045 20 H 4.914309 5.798349 6.133925 6.733726 3.003282 21 C 4.387237 4.801046 5.234675 5.703307 2.922079 22 H 4.647598 5.003066 5.615549 5.757842 3.845766 23 H 5.419782 5.797539 6.132703 6.733157 3.496774 11 12 13 14 15 11 H 0.000000 12 C 2.146219 0.000000 13 H 2.458966 1.088924 0.000000 14 C 2.167864 2.402093 3.385601 0.000000 15 H 2.492395 3.378990 4.270403 1.087278 0.000000 16 C 3.378935 2.732647 3.814442 1.383277 2.146358 17 H 4.270401 3.814526 4.890690 2.135420 2.459082 18 C 3.491125 1.514933 2.218971 2.922358 4.008933 19 H 4.290769 2.156503 2.505766 3.845401 4.924735 20 H 3.862633 2.129333 2.586051 3.498217 4.539005 21 C 4.008653 2.559727 3.541628 2.517998 3.490993 22 H 4.925171 3.325649 4.212873 3.388298 4.291002 23 H 4.537425 3.279951 4.222534 3.002135 3.861473 16 17 18 19 20 16 C 0.000000 17 H 1.088929 0.000000 18 C 2.559783 3.541617 0.000000 19 H 3.324884 4.212051 1.098364 0.000000 20 H 3.280961 4.223346 1.098709 1.746693 0.000000 21 C 1.515001 2.218969 1.557912 2.204325 2.181150 22 H 2.156576 2.505633 2.204278 2.344518 2.896779 23 H 2.129280 2.586104 2.181181 2.897690 2.278908 21 22 23 21 C 0.000000 22 H 1.098354 0.000000 23 H 1.098695 1.746748 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 8 0 1.816958 -1.147307 -0.130149 2 6 0 0.756167 0.690903 -0.903845 3 1 0 0.443106 1.343141 -1.707185 4 6 0 0.755894 -0.691397 -0.903058 5 1 0 0.443560 -1.343941 -1.706483 6 8 0 1.816469 1.147546 -0.130723 7 6 0 2.552165 0.000304 0.276260 8 1 0 2.662360 0.000725 1.366422 9 1 0 3.544602 0.000382 -0.205063 10 6 0 -0.811136 0.706534 1.470215 11 1 0 -0.372847 1.247797 2.305156 12 6 0 -1.100664 1.366466 0.289602 13 1 0 -0.962838 2.445503 0.240229 14 6 0 -0.810298 -0.704763 1.471021 15 1 0 -0.371386 -1.244598 2.306550 16 6 0 -1.098768 -1.366180 0.290865 17 1 0 -0.960193 -2.445186 0.242821 18 6 0 -2.083713 0.778003 -0.701534 19 1 0 -1.887852 1.170495 -1.708506 20 1 0 -3.088095 1.138465 -0.439914 21 6 0 -2.083341 -0.779908 -0.700161 22 1 0 -1.888504 -1.174022 -1.706687 23 1 0 -3.087165 -1.140440 -0.436564 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9399716 0.9975024 0.9284053 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 648.5647359645 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: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\E2Endo_TS631Gd_MO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000322 0.000520 -0.000124 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=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490424569 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 8 0.000148763 -0.000476461 0.000789969 2 6 -0.000167971 0.000039948 -0.000569965 3 1 -0.000187749 -0.000019356 0.000074991 4 6 -0.000077646 -0.000042104 -0.000612728 5 1 -0.000200321 0.000015618 0.000088305 6 8 0.000214933 0.000462798 0.000787588 7 6 0.000053473 0.000016704 0.000167259 8 1 -0.000088612 -0.000002459 -0.000217339 9 1 -0.000222042 0.000002913 -0.000314328 10 6 -0.000110671 0.000182543 -0.000121463 11 1 0.000131912 -0.000003927 -0.000061274 12 6 -0.000002952 0.000056738 0.000124355 13 1 0.000029487 -0.000011214 -0.000008427 14 6 -0.000104907 -0.000192681 -0.000153371 15 1 0.000136375 0.000004721 -0.000062434 16 6 -0.000035785 -0.000043717 0.000159950 17 1 0.000042343 0.000014175 -0.000016513 18 6 0.000192929 -0.000074156 -0.000065320 19 1 0.000008518 -0.000021679 0.000006388 20 1 0.000007339 0.000024188 0.000032778 21 6 0.000220381 0.000069814 -0.000067434 22 1 0.000007897 0.000021361 0.000005230 23 1 0.000004306 -0.000023767 0.000033781 ------------------------------------------------------------------- Cartesian Forces: Max 0.000789969 RMS 0.000213716 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000458754 RMS 0.000106835 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 0.02529 0.02831 0.03217 0.03484 Eigenvalues --- 0.03606 0.04080 0.04362 0.04643 0.05188 Eigenvalues --- 0.05189 0.05473 0.07199 0.07205 0.07503 Eigenvalues --- 0.07548 0.07929 0.08524 0.09189 0.09483 Eigenvalues --- 0.09506 0.10037 0.10655 0.10964 0.11804 Eigenvalues --- 0.11872 0.12667 0.14567 0.18628 0.18991 Eigenvalues --- 0.23390 0.25508 0.25891 0.25956 0.28656 Eigenvalues --- 0.29608 0.29901 0.30413 0.31513 0.31906 Eigenvalues --- 0.32031 0.32719 0.33947 0.35270 0.35272 Eigenvalues --- 0.35973 0.36063 0.37398 0.38792 0.39098 Eigenvalues --- 0.41534 0.41664 0.43840 Eigenvectors required to have negative eigenvalues: R8 R6 D7 D11 D2 1 0.56177 0.56175 0.17476 -0.17474 0.15237 D16 R4 D45 D61 D55 1 -0.15230 -0.12434 -0.11766 0.11764 0.11195 RFO step: Lambda0=5.694387101D-09 Lambda=-4.51037479D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05905088 RMS(Int)= 0.03263731 Iteration 2 RMS(Cart)= 0.04421525 RMS(Int)= 0.00457151 Iteration 3 RMS(Cart)= 0.00271872 RMS(Int)= 0.00387684 Iteration 4 RMS(Cart)= 0.00000100 RMS(Int)= 0.00387684 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00387684 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62604 0.00042 0.00000 0.00523 0.00534 2.63138 R2 2.68761 0.00008 0.00000 -0.00387 -0.00464 2.68297 R3 2.04298 -0.00001 0.00000 0.00161 0.00161 2.04459 R4 2.61217 0.00020 0.00000 0.00171 0.00120 2.61337 R5 2.62562 0.00046 0.00000 0.00911 0.00952 2.63513 R6 4.36217 -0.00028 0.00000 -0.03492 -0.03529 4.32688 R7 2.04305 -0.00001 0.00000 0.00097 0.00097 2.04402 R8 4.35890 -0.00028 0.00000 -0.00592 -0.00633 4.35257 R9 2.68783 0.00006 0.00000 -0.00607 -0.00660 2.68123 R10 2.07061 -0.00023 0.00000 -0.00722 -0.00722 2.06339 R11 2.08436 -0.00005 0.00000 0.00945 0.00945 2.09381 R12 2.05467 0.00001 0.00000 -0.00091 -0.00091 2.05376 R13 2.61383 -0.00015 0.00000 -0.00033 -0.00079 2.61304 R14 2.66697 0.00020 0.00000 -0.00036 -0.00132 2.66565 R15 2.05777 -0.00001 0.00000 0.00018 0.00018 2.05795 R16 2.86281 -0.00009 0.00000 -0.00023 0.00067 2.86348 R17 2.05466 0.00001 0.00000 -0.00078 -0.00078 2.05388 R18 2.61401 -0.00017 0.00000 -0.00207 -0.00253 2.61148 R19 2.05778 -0.00001 0.00000 0.00008 0.00008 2.05786 R20 2.86294 -0.00010 0.00000 -0.00139 -0.00051 2.86243 R21 2.07561 -0.00001 0.00000 0.00012 0.00012 2.07572 R22 2.07626 0.00001 0.00000 -0.00001 -0.00001 2.07625 R23 2.94403 0.00002 0.00000 -0.00048 0.00181 2.94584 R24 2.07559 -0.00001 0.00000 0.00024 0.00024 2.07583 R25 2.07623 0.00001 0.00000 0.00026 0.00026 2.07649 A1 1.86389 -0.00027 0.00000 -0.01912 -0.04535 1.81854 A2 2.21890 -0.00001 0.00000 0.00114 0.00257 2.22147 A3 2.02214 0.00006 0.00000 0.01688 0.02051 2.04265 A4 1.54547 -0.00001 0.00000 0.00295 0.00243 1.54791 A5 1.90550 0.00005 0.00000 -0.00661 -0.01348 1.89202 A6 1.86733 0.00001 0.00000 0.00473 0.00496 1.87228 A7 1.80286 -0.00018 0.00000 -0.02974 -0.02524 1.77762 A8 1.90524 0.00006 0.00000 -0.00402 -0.01121 1.89403 A9 2.02182 0.00005 0.00000 0.01979 0.02326 2.04508 A10 1.80295 -0.00020 0.00000 -0.03121 -0.02685 1.77611 A11 2.21831 -0.00001 0.00000 0.00649 0.00783 2.22614 A12 1.86815 0.00001 0.00000 -0.00274 -0.00243 1.86572 A13 1.54659 -0.00002 0.00000 -0.00690 -0.00735 1.53924 A14 1.86382 -0.00027 0.00000 -0.01843 -0.04405 1.81977 A15 1.87727 0.00041 0.00000 -0.00751 -0.02897 1.84830 A16 1.91411 -0.00014 0.00000 -0.00704 -0.00102 1.91308 A17 1.91823 -0.00018 0.00000 0.00552 0.01005 1.92828 A18 1.91388 -0.00014 0.00000 -0.00489 0.00112 1.91500 A19 1.91822 -0.00018 0.00000 0.00556 0.01007 1.92829 A20 1.92163 0.00022 0.00000 0.00794 0.00764 1.92926 A21 2.09708 -0.00003 0.00000 0.00028 -0.00001 2.09706 A22 2.09109 0.00001 0.00000 -0.00029 -0.00070 2.09039 A23 2.06886 0.00001 0.00000 -0.00101 -0.00039 2.06847 A24 1.70448 -0.00004 0.00000 -0.00805 -0.00724 1.69724 A25 1.73630 0.00000 0.00000 0.00081 0.00109 1.73738 A26 1.64090 -0.00005 0.00000 0.00895 0.00771 1.64861 A27 2.07715 0.00001 0.00000 -0.00127 -0.00197 2.07517 A28 2.10474 -0.00001 0.00000 0.00153 0.00119 2.10592 A29 2.02348 0.00004 0.00000 -0.00080 0.00030 2.02378 A30 2.09114 0.00001 0.00000 -0.00077 -0.00119 2.08995 A31 2.06865 0.00002 0.00000 0.00081 0.00145 2.07010 A32 2.09717 -0.00003 0.00000 -0.00044 -0.00073 2.09643 A33 1.70524 -0.00004 0.00000 -0.01468 -0.01387 1.69137 A34 1.73626 -0.00001 0.00000 0.00058 0.00088 1.73714 A35 1.64160 -0.00005 0.00000 0.00332 0.00207 1.64368 A36 2.07704 0.00001 0.00000 -0.00026 -0.00101 2.07603 A37 2.10433 0.00000 0.00000 0.00475 0.00438 2.10872 A38 2.02338 0.00003 0.00000 0.00026 0.00136 2.02474 A39 1.92334 0.00000 0.00000 -0.00109 -0.00101 1.92234 A40 1.88596 -0.00004 0.00000 0.00026 0.00035 1.88631 A41 1.96894 0.00003 0.00000 -0.00019 -0.00048 1.96847 A42 1.83804 0.00001 0.00000 0.00044 0.00040 1.83844 A43 1.93704 -0.00001 0.00000 -0.00041 -0.00015 1.93688 A44 1.90507 0.00000 0.00000 0.00108 0.00099 1.90607 A45 1.96894 0.00004 0.00000 -0.00012 -0.00043 1.96851 A46 1.92337 0.00000 0.00000 -0.00112 -0.00103 1.92234 A47 1.88582 -0.00004 0.00000 0.00118 0.00127 1.88709 A48 1.93698 -0.00001 0.00000 0.00004 0.00030 1.93729 A49 1.90513 -0.00001 0.00000 0.00052 0.00044 1.90557 A50 1.83816 0.00002 0.00000 -0.00046 -0.00051 1.83765 D1 -0.07613 -0.00008 0.00000 -0.24167 -0.23792 -0.31405 D2 2.56601 0.00009 0.00000 -0.20365 -0.20212 2.36389 D3 -2.05941 -0.00002 0.00000 -0.22184 -0.21835 -2.27776 D4 0.12272 0.00015 0.00000 0.38020 0.37804 0.50076 D5 2.20310 0.00014 0.00000 0.36596 0.36225 2.56535 D6 -1.96523 0.00022 0.00000 0.37483 0.37758 -1.58764 D7 2.57204 0.00021 0.00000 0.03442 0.03197 2.60401 D8 0.00141 -0.00001 0.00000 -0.01334 -0.01332 -0.01190 D9 -1.77075 0.00002 0.00000 -0.00486 -0.00506 -1.77582 D10 -0.00087 0.00001 0.00000 0.00775 0.00783 0.00695 D11 -2.57150 -0.00021 0.00000 -0.04001 -0.03746 -2.60896 D12 1.93952 -0.00018 0.00000 -0.03152 -0.02920 1.91032 D13 -1.94088 0.00019 0.00000 0.04285 0.04060 -1.90028 D14 1.77168 -0.00003 0.00000 -0.00492 -0.00468 1.76700 D15 -0.00049 0.00000 0.00000 0.00357 0.00357 0.00309 D16 -2.56674 -0.00009 0.00000 0.21079 0.20962 -2.35712 D17 0.07750 0.00006 0.00000 0.22947 0.22588 0.30338 D18 2.05991 0.00001 0.00000 0.21777 0.21445 2.27436 D19 -3.04445 -0.00002 0.00000 0.00514 0.00537 -3.03909 D20 -0.92845 -0.00002 0.00000 0.00179 0.00159 -0.92686 D21 1.11614 0.00000 0.00000 0.00311 0.00383 1.11997 D22 0.99448 0.00000 0.00000 0.00183 0.00064 0.99512 D23 3.11049 0.00000 0.00000 -0.00152 -0.00314 3.10735 D24 -1.12811 0.00002 0.00000 -0.00021 -0.00090 -1.12901 D25 -1.01544 0.00002 0.00000 0.02067 0.02487 -0.99057 D26 1.10056 0.00002 0.00000 0.01732 0.02109 1.12165 D27 -3.13804 0.00004 0.00000 0.01863 0.02333 -3.11471 D28 1.01635 -0.00002 0.00000 -0.02762 -0.03190 0.98445 D29 -1.09975 -0.00001 0.00000 -0.02342 -0.02728 -1.12703 D30 3.13880 -0.00004 0.00000 -0.02453 -0.02929 3.10951 D31 -0.99365 0.00000 0.00000 -0.00796 -0.00678 -1.00043 D32 -3.10975 0.00001 0.00000 -0.00377 -0.00216 -3.11191 D33 1.12880 -0.00002 0.00000 -0.00487 -0.00417 1.12463 D34 3.04533 0.00002 0.00000 -0.01174 -0.01191 3.03342 D35 0.92923 0.00002 0.00000 -0.00754 -0.00728 0.92194 D36 -1.11541 0.00000 0.00000 -0.00865 -0.00929 -1.12471 D37 -0.12324 -0.00014 0.00000 -0.37561 -0.37349 -0.49672 D38 -2.20376 -0.00013 0.00000 -0.36000 -0.35628 -2.56004 D39 1.96471 -0.00021 0.00000 -0.37026 -0.37304 1.59167 D40 1.74852 -0.00005 0.00000 -0.01158 -0.01087 1.73765 D41 -0.09013 -0.00003 0.00000 -0.00724 -0.00717 -0.09730 D42 -2.80154 -0.00013 0.00000 -0.00562 -0.00596 -2.80750 D43 -1.14892 0.00000 0.00000 -0.00687 -0.00576 -1.15468 D44 -2.98757 0.00001 0.00000 -0.00253 -0.00207 -2.98964 D45 0.58420 -0.00009 0.00000 -0.00091 -0.00085 0.58335 D46 0.00000 0.00000 0.00000 -0.00025 -0.00025 -0.00025 D47 -2.89802 0.00005 0.00000 0.00162 0.00200 -2.89603 D48 2.89830 -0.00005 0.00000 -0.00486 -0.00523 2.89307 D49 0.00028 0.00000 0.00000 -0.00299 -0.00299 -0.00271 D50 -0.95985 -0.00001 0.00000 -0.00487 -0.00471 -0.96456 D51 -2.95959 -0.00001 0.00000 -0.00497 -0.00485 -2.96444 D52 1.21587 0.00000 0.00000 -0.00639 -0.00603 1.20984 D53 -2.72868 0.00007 0.00000 -0.00121 -0.00117 -2.72985 D54 1.55477 0.00007 0.00000 -0.00131 -0.00131 1.55346 D55 -0.55295 0.00008 0.00000 -0.00273 -0.00250 -0.55545 D56 0.83050 -0.00003 0.00000 0.00050 0.00055 0.83105 D57 -1.16924 -0.00002 0.00000 0.00040 0.00041 -1.16883 D58 3.00623 -0.00001 0.00000 -0.00102 -0.00077 3.00546 D59 1.14911 0.00001 0.00000 0.00573 0.00458 1.15369 D60 2.98816 -0.00002 0.00000 -0.00264 -0.00311 2.98505 D61 -0.58523 0.00009 0.00000 0.00980 0.00976 -0.57546 D62 -1.74805 0.00005 0.00000 0.00765 0.00690 -1.74115 D63 0.09100 0.00003 0.00000 -0.00072 -0.00079 0.09021 D64 2.80080 0.00013 0.00000 0.01172 0.01208 2.81288 D65 -1.21506 -0.00001 0.00000 0.00157 0.00123 -1.21383 D66 0.96061 0.00001 0.00000 0.00068 0.00052 0.96114 D67 2.96043 0.00000 0.00000 0.00019 0.00008 2.96051 D68 0.55502 -0.00008 0.00000 -0.01275 -0.01300 0.54202 D69 2.73069 -0.00007 0.00000 -0.01364 -0.01371 2.71699 D70 -1.55268 -0.00007 0.00000 -0.01413 -0.01415 -1.56683 D71 -3.00573 0.00002 0.00000 -0.00084 -0.00108 -3.00680 D72 -0.83005 0.00003 0.00000 -0.00173 -0.00178 -0.83184 D73 1.16976 0.00003 0.00000 -0.00222 -0.00223 1.16753 D74 -0.00121 0.00000 0.00000 0.00882 0.00881 0.00760 D75 -2.16943 -0.00002 0.00000 0.01036 0.01026 -2.15916 D76 2.09543 -0.00003 0.00000 0.01058 0.01044 2.10587 D77 2.16701 0.00002 0.00000 0.00692 0.00701 2.17402 D78 -0.00121 0.00000 0.00000 0.00846 0.00846 0.00726 D79 -2.01953 -0.00001 0.00000 0.00869 0.00864 -2.01089 D80 -2.09798 0.00003 0.00000 0.00787 0.00800 -2.08999 D81 2.01698 0.00001 0.00000 0.00941 0.00945 2.02643 D82 -0.00134 0.00000 0.00000 0.00963 0.00963 0.00829 Item Value Threshold Converged? Maximum Force 0.000459 0.000450 NO RMS Force 0.000107 0.000300 YES Maximum Displacement 0.685258 0.001800 NO RMS Displacement 0.100466 0.001200 NO Predicted change in Energy=-4.800865D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.764315 -1.130389 -0.000370 2 6 0 0.723467 0.691562 -0.820081 3 1 0 0.415737 1.346175 -1.624695 4 6 0 0.728267 -0.691364 -0.820627 5 1 0 0.416752 -1.351322 -1.618989 6 8 0 1.764314 1.135129 -0.004983 7 6 0 2.609040 0.003216 0.130437 8 1 0 3.070523 0.004145 1.120020 9 1 0 3.385091 0.001756 -0.660384 10 6 0 -0.821338 0.703860 1.539288 11 1 0 -0.370563 1.242494 2.368636 12 6 0 -1.118650 1.364607 0.361560 13 1 0 -0.979440 2.443642 0.313892 14 6 0 -0.824486 -0.706735 1.539312 15 1 0 -0.375777 -1.246969 2.368821 16 6 0 -1.127492 -1.367773 0.364166 17 1 0 -0.988990 -2.446807 0.315603 18 6 0 -2.110561 0.779756 -0.623403 19 1 0 -1.920885 1.174554 -1.630725 20 1 0 -3.112422 1.141160 -0.353560 21 6 0 -2.111104 -0.779112 -0.625982 22 1 0 -1.914413 -1.171145 -1.633100 23 1 0 -3.115706 -1.140219 -0.365571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.252730 0.000000 3 H 3.254298 1.081952 0.000000 4 C 1.392465 1.382934 2.212638 0.000000 5 H 2.117702 2.214882 2.697503 1.081650 0.000000 6 O 2.265522 1.394453 2.118176 2.252720 3.256283 7 C 1.419764 2.220966 3.113616 2.219070 3.114706 8 H 2.061218 3.121731 4.047517 3.120258 4.047464 9 H 2.084295 2.754192 3.399179 2.750419 3.400114 10 C 3.524289 2.820141 3.457414 3.149146 3.966277 11 H 3.974980 3.415897 4.071328 3.888269 4.821712 12 C 3.829815 2.289687 2.509959 3.005942 3.695444 13 H 4.516707 2.693617 2.628511 3.745886 4.481867 14 C 3.041709 3.149307 3.970332 2.824994 3.454132 15 H 3.194785 3.890416 4.826910 3.420554 4.067139 16 C 2.924343 3.011536 3.701707 2.303281 2.513536 17 H 3.068141 3.751220 4.486060 2.705841 2.630370 18 C 4.364801 2.842214 2.775896 3.203442 3.452536 19 H 4.642361 2.807673 2.342924 3.340048 3.441619 20 H 5.391404 3.890222 3.755759 4.281026 4.502093 21 C 3.941276 3.199274 3.449522 2.847388 2.775526 22 H 4.024985 3.330028 3.430243 2.806075 2.338160 23 H 4.893676 4.277996 4.498737 3.896752 3.754182 6 7 8 9 10 6 O 0.000000 7 C 1.418848 0.000000 8 H 2.061781 1.091898 0.000000 9 H 2.083507 1.107996 1.807982 0.000000 10 C 3.042427 3.774024 3.976426 4.798494 0.000000 11 H 3.194260 3.927262 3.864405 4.981901 1.086805 12 C 2.915218 3.975233 4.469372 4.815124 1.382759 13 H 3.056481 4.343561 4.796164 5.095208 2.133877 14 C 3.532591 3.778633 3.981489 4.802204 1.410599 15 H 3.986142 3.934776 3.873212 4.987938 2.166191 16 C 3.842308 3.986968 4.480714 4.825838 2.401312 17 H 4.529209 4.356917 4.809772 5.106917 3.384112 18 C 3.939974 4.842100 5.521298 5.550572 2.518946 19 H 4.028063 4.999395 5.818128 5.520000 3.388147 20 H 4.889182 5.853572 6.457016 6.603791 3.003859 21 C 4.366787 4.843963 5.523702 5.551495 2.924226 22 H 4.637100 4.995079 5.814685 5.514219 3.843761 23 H 5.396464 5.858855 6.464207 6.606919 3.506171 11 12 13 14 15 11 H 0.000000 12 C 2.145437 0.000000 13 H 2.456718 1.089021 0.000000 14 C 2.166407 2.400852 3.383865 0.000000 15 H 2.489469 3.376579 4.267054 1.086866 0.000000 16 C 3.377030 2.732395 3.814620 1.381937 2.144367 17 H 4.267124 3.813896 4.890459 2.133630 2.455880 18 C 3.491994 1.515286 2.219566 2.922496 4.008803 19 H 4.289872 2.156132 2.505681 3.845839 4.924176 20 H 3.865024 2.129895 2.586806 3.497475 4.539135 21 C 4.010501 2.560418 3.542622 2.519747 3.492721 22 H 4.921689 3.322943 4.210895 3.386416 4.288184 23 H 4.548518 3.284982 4.227216 3.011009 3.872403 16 17 18 19 20 16 C 0.000000 17 H 1.088971 0.000000 18 C 2.560000 3.542650 0.000000 19 H 3.327535 4.215552 1.098426 0.000000 20 H 3.278692 4.222588 1.098705 1.747004 0.000000 21 C 1.514731 2.219669 1.558871 2.205109 2.182726 22 H 2.155685 2.506225 2.205443 2.345710 2.901586 23 H 2.130092 2.587294 2.182452 2.895926 2.281412 21 22 23 21 C 0.000000 22 H 1.098482 0.000000 23 H 1.098834 1.746622 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 8 0 1.782349 -1.133845 -0.025485 2 6 0 0.762730 0.693440 -0.859870 3 1 0 0.473595 1.351931 -1.668208 4 6 0 0.765008 -0.689478 -0.866029 5 1 0 0.469547 -1.345563 -1.673632 6 8 0 1.786597 1.131669 -0.020732 7 6 0 2.626137 -0.002409 0.128158 8 1 0 3.066207 -0.006417 1.127440 9 1 0 3.419031 -0.002122 -0.645776 10 6 0 -0.832491 0.699045 1.465734 11 1 0 -0.398692 1.233414 2.306812 12 6 0 -1.103167 1.365178 0.284622 13 1 0 -0.960987 2.444129 0.244422 14 6 0 -0.838222 -0.711529 1.459859 15 1 0 -0.408467 -1.256014 2.296593 16 6 0 -1.117066 -1.367167 0.275741 17 1 0 -0.979527 -2.446258 0.225710 18 6 0 -2.074710 0.786269 -0.723872 19 1 0 -1.862667 1.184823 -1.725237 20 1 0 -3.081485 1.148488 -0.474163 21 6 0 -2.078052 -0.772572 -0.732907 22 1 0 -1.860440 -1.160855 -1.737169 23 1 0 -3.088687 -1.132812 -0.495673 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9697037 0.9967707 0.9246068 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 649.6433797385 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: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\E2Endo_TS631Gd_MO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002332 0.000916 0.000924 Ang= -0.31 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.489938764 A.U. after 14 cycles NFock= 14 Conv=0.45D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.005090544 -0.001862734 -0.001705108 2 6 -0.002096142 0.001560334 -0.000679513 3 1 -0.000006003 0.000042175 -0.000003050 4 6 -0.003132153 -0.001530665 -0.000406882 5 1 0.000089947 0.000002737 -0.000106109 6 8 0.004294905 0.001959572 -0.001650292 7 6 -0.001612291 -0.000165834 0.003269923 8 1 -0.000704431 0.000078772 0.000672909 9 1 -0.002260824 -0.000058430 0.000288706 10 6 -0.000208685 0.000185738 0.000202325 11 1 0.000156596 -0.000012743 -0.000045335 12 6 -0.000078471 0.000173537 -0.000097536 13 1 -0.000060778 -0.000030773 -0.000118163 14 6 -0.000273759 -0.000104904 0.000499550 15 1 0.000119115 0.000006297 -0.000035758 16 6 0.000184923 -0.000280428 -0.000384729 17 1 -0.000172039 0.000005488 -0.000057599 18 6 0.000316469 -0.000424675 -0.000002959 19 1 0.000021215 -0.000120510 0.000086276 20 1 0.000094171 -0.000015711 0.000091794 21 6 0.000080639 0.000460344 0.000002125 22 1 0.000036385 0.000123145 0.000098272 23 1 0.000120668 0.000009267 0.000081153 ------------------------------------------------------------------- Cartesian Forces: Max 0.005090544 RMS 0.001190813 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002588485 RMS 0.000556208 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 0.00287 0.00411 Eigenvalues --- 0.01344 0.01441 0.01498 0.01599 0.02301 Eigenvalues --- 0.02367 0.02528 0.02832 0.03217 0.03481 Eigenvalues --- 0.03606 0.04080 0.04362 0.04640 0.05188 Eigenvalues --- 0.05189 0.05473 0.07198 0.07204 0.07503 Eigenvalues --- 0.07548 0.07930 0.08524 0.09186 0.09357 Eigenvalues --- 0.09513 0.09998 0.10655 0.10954 0.11803 Eigenvalues --- 0.11869 0.12544 0.14557 0.18548 0.18960 Eigenvalues --- 0.22674 0.25201 0.25516 0.25888 0.28335 Eigenvalues --- 0.28656 0.29879 0.30408 0.31509 0.31779 Eigenvalues --- 0.31909 0.32732 0.33952 0.35264 0.35270 Eigenvalues --- 0.35972 0.36063 0.36916 0.38789 0.39040 Eigenvalues --- 0.41434 0.41520 0.43838 Eigenvectors required to have negative eigenvalues: R6 R8 D11 D7 D16 1 0.56226 0.56150 -0.17503 0.17475 -0.15557 D2 R4 D61 D45 D55 1 0.15500 -0.12353 0.11776 -0.11775 0.11201 RFO step: Lambda0=9.710957176D-06 Lambda=-1.70470162D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05530819 RMS(Int)= 0.00370170 Iteration 2 RMS(Cart)= 0.00444969 RMS(Int)= 0.00122888 Iteration 3 RMS(Cart)= 0.00000770 RMS(Int)= 0.00122886 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00122886 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63138 0.00259 0.00000 0.00286 0.00285 2.63423 R2 2.68297 -0.00056 0.00000 0.00188 0.00167 2.68463 R3 2.04459 0.00003 0.00000 -0.00103 -0.00103 2.04356 R4 2.61337 0.00204 0.00000 0.00146 0.00126 2.61463 R5 2.63513 0.00214 0.00000 -0.00094 -0.00081 2.63432 R6 4.32688 -0.00021 0.00000 0.02298 0.02288 4.34976 R7 2.04402 0.00005 0.00000 -0.00057 -0.00057 2.04345 R8 4.35257 -0.00020 0.00000 0.00261 0.00248 4.35505 R9 2.68123 -0.00032 0.00000 0.00382 0.00371 2.68495 R10 2.06339 0.00031 0.00000 0.00360 0.00360 2.06699 R11 2.09381 -0.00179 0.00000 -0.00757 -0.00757 2.08624 R12 2.05376 0.00002 0.00000 0.00052 0.00052 2.05428 R13 2.61304 0.00033 0.00000 0.00016 -0.00001 2.61302 R14 2.66565 0.00053 0.00000 0.00266 0.00231 2.66795 R15 2.05795 -0.00003 0.00000 -0.00025 -0.00025 2.05771 R16 2.86348 -0.00024 0.00000 -0.00168 -0.00139 2.86209 R17 2.05388 0.00002 0.00000 0.00041 0.00041 2.05429 R18 2.61148 0.00053 0.00000 0.00161 0.00144 2.61293 R19 2.05786 -0.00002 0.00000 -0.00014 -0.00014 2.05771 R20 2.86243 -0.00016 0.00000 -0.00070 -0.00042 2.86201 R21 2.07572 -0.00012 0.00000 -0.00032 -0.00032 2.07541 R22 2.07625 -0.00007 0.00000 0.00005 0.00005 2.07630 R23 2.94584 -0.00023 0.00000 -0.00341 -0.00267 2.94317 R24 2.07583 -0.00013 0.00000 -0.00034 -0.00034 2.07549 R25 2.07649 -0.00009 0.00000 -0.00021 -0.00021 2.07629 A1 1.81854 -0.00057 0.00000 0.03833 0.02984 1.84838 A2 2.22147 -0.00021 0.00000 -0.00141 -0.00089 2.22057 A3 2.04265 0.00006 0.00000 -0.01258 -0.01140 2.03124 A4 1.54791 0.00029 0.00000 -0.00083 -0.00105 1.54685 A5 1.89202 -0.00002 0.00000 0.01171 0.00953 1.90155 A6 1.87228 -0.00014 0.00000 -0.00361 -0.00354 1.86874 A7 1.77762 0.00018 0.00000 0.00785 0.00928 1.78690 A8 1.89403 -0.00015 0.00000 0.00973 0.00743 1.90146 A9 2.04508 0.00011 0.00000 -0.01476 -0.01360 2.03148 A10 1.77611 0.00032 0.00000 0.01081 0.01213 1.78824 A11 2.22614 -0.00023 0.00000 -0.00515 -0.00468 2.22146 A12 1.86572 -0.00009 0.00000 0.00187 0.00197 1.86770 A13 1.53924 0.00032 0.00000 0.00589 0.00571 1.54495 A14 1.81977 -0.00054 0.00000 0.03669 0.02848 1.84826 A15 1.84830 0.00236 0.00000 0.03156 0.02486 1.87316 A16 1.91308 -0.00008 0.00000 0.00005 0.00166 1.91474 A17 1.92828 -0.00167 0.00000 -0.01575 -0.01409 1.91419 A18 1.91500 -0.00017 0.00000 -0.00221 -0.00062 1.91438 A19 1.92829 -0.00161 0.00000 -0.01545 -0.01380 1.91448 A20 1.92926 0.00120 0.00000 0.00286 0.00270 1.93196 A21 2.09706 -0.00003 0.00000 -0.00027 -0.00036 2.09670 A22 2.09039 -0.00001 0.00000 -0.00017 -0.00030 2.09009 A23 2.06847 0.00004 0.00000 0.00028 0.00048 2.06895 A24 1.69724 0.00020 0.00000 0.00202 0.00230 1.69954 A25 1.73738 -0.00009 0.00000 -0.00172 -0.00164 1.73574 A26 1.64861 -0.00013 0.00000 -0.00412 -0.00453 1.64408 A27 2.07517 0.00012 0.00000 0.00261 0.00238 2.07755 A28 2.10592 -0.00024 0.00000 -0.00049 -0.00060 2.10533 A29 2.02378 0.00012 0.00000 -0.00062 -0.00026 2.02352 A30 2.08995 0.00003 0.00000 0.00029 0.00015 2.09010 A31 2.07010 -0.00003 0.00000 -0.00106 -0.00085 2.06925 A32 2.09643 0.00000 0.00000 0.00012 0.00002 2.09645 A33 1.69137 0.00018 0.00000 0.00653 0.00680 1.69818 A34 1.73714 -0.00002 0.00000 -0.00079 -0.00070 1.73644 A35 1.64368 -0.00013 0.00000 -0.00135 -0.00176 1.64192 A36 2.07603 0.00013 0.00000 0.00191 0.00166 2.07769 A37 2.10872 -0.00027 0.00000 -0.00214 -0.00224 2.10647 A38 2.02474 0.00013 0.00000 -0.00168 -0.00132 2.02342 A39 1.92234 -0.00004 0.00000 0.00073 0.00075 1.92309 A40 1.88631 -0.00016 0.00000 -0.00111 -0.00108 1.88523 A41 1.96847 0.00028 0.00000 0.00120 0.00111 1.96957 A42 1.83844 0.00009 0.00000 0.00000 -0.00002 1.83843 A43 1.93688 -0.00010 0.00000 -0.00041 -0.00033 1.93655 A44 1.90607 -0.00009 0.00000 -0.00053 -0.00056 1.90551 A45 1.96851 0.00023 0.00000 0.00110 0.00099 1.96951 A46 1.92234 -0.00004 0.00000 0.00028 0.00031 1.92265 A47 1.88709 -0.00014 0.00000 -0.00125 -0.00121 1.88588 A48 1.93729 -0.00009 0.00000 -0.00069 -0.00060 1.93669 A49 1.90557 -0.00006 0.00000 0.00000 -0.00002 1.90554 A50 1.83765 0.00008 0.00000 0.00048 0.00047 1.83812 D1 -0.31405 0.00143 0.00000 0.13007 0.13104 -0.18301 D2 2.36389 0.00087 0.00000 0.11072 0.11104 2.47493 D3 -2.27776 0.00144 0.00000 0.11960 0.12048 -2.15727 D4 0.50076 -0.00148 0.00000 -0.20623 -0.20654 0.29422 D5 2.56535 -0.00040 0.00000 -0.19121 -0.19220 2.37316 D6 -1.58764 -0.00004 0.00000 -0.19791 -0.19689 -1.78453 D7 2.60401 -0.00043 0.00000 -0.01419 -0.01488 2.58912 D8 -0.01190 0.00008 0.00000 0.01036 0.01038 -0.00152 D9 -1.77582 -0.00017 0.00000 0.00325 0.00323 -1.77258 D10 0.00695 -0.00012 0.00000 -0.00650 -0.00645 0.00050 D11 -2.60896 0.00038 0.00000 0.01805 0.01881 -2.59014 D12 1.91032 0.00013 0.00000 0.01094 0.01167 1.92198 D13 -1.90028 -0.00025 0.00000 -0.01903 -0.01971 -1.91998 D14 1.76700 0.00025 0.00000 0.00552 0.00556 1.77256 D15 0.00309 0.00000 0.00000 -0.00159 -0.00159 0.00150 D16 -2.35712 -0.00090 0.00000 -0.11649 -0.11661 -2.47373 D17 0.30338 -0.00126 0.00000 -0.12033 -0.12120 0.18219 D18 2.27436 -0.00134 0.00000 -0.11651 -0.11732 2.15704 D19 -3.03909 -0.00018 0.00000 -0.00238 -0.00227 -3.04136 D20 -0.92686 -0.00002 0.00000 0.00047 0.00042 -0.92644 D21 1.11997 0.00005 0.00000 -0.00141 -0.00115 1.11881 D22 0.99512 -0.00004 0.00000 0.00024 -0.00015 0.99497 D23 3.10735 0.00012 0.00000 0.00309 0.00255 3.10990 D24 -1.12901 0.00020 0.00000 0.00121 0.00097 -1.12804 D25 -0.99057 -0.00004 0.00000 -0.01482 -0.01344 -1.00402 D26 1.12165 0.00011 0.00000 -0.01197 -0.01075 1.11091 D27 -3.11471 0.00019 0.00000 -0.01385 -0.01233 -3.12703 D28 0.98445 0.00000 0.00000 0.01858 0.01715 1.00160 D29 -1.12703 -0.00017 0.00000 0.01503 0.01376 -1.11327 D30 3.10951 -0.00027 0.00000 0.01720 0.01563 3.12514 D31 -1.00043 0.00007 0.00000 0.00258 0.00296 -0.99747 D32 -3.11191 -0.00011 0.00000 -0.00098 -0.00043 -3.11234 D33 1.12463 -0.00021 0.00000 0.00119 0.00144 1.12607 D34 3.03342 0.00021 0.00000 0.00553 0.00544 3.03886 D35 0.92194 0.00004 0.00000 0.00197 0.00204 0.92398 D36 -1.12471 -0.00006 0.00000 0.00414 0.00391 -1.12079 D37 -0.49672 0.00138 0.00000 0.20254 0.20282 -0.29390 D38 -2.56004 0.00024 0.00000 0.18596 0.18697 -2.37307 D39 1.59167 -0.00009 0.00000 0.19402 0.19298 1.78466 D40 1.73765 -0.00004 0.00000 0.00085 0.00108 1.73873 D41 -0.09730 -0.00009 0.00000 0.00092 0.00094 -0.09636 D42 -2.80750 -0.00012 0.00000 -0.00289 -0.00300 -2.81050 D43 -1.15468 -0.00004 0.00000 0.00156 0.00191 -1.15277 D44 -2.98964 -0.00009 0.00000 0.00162 0.00177 -2.98786 D45 0.58335 -0.00012 0.00000 -0.00218 -0.00216 0.58118 D46 -0.00025 0.00000 0.00000 0.00069 0.00069 0.00044 D47 -2.89603 0.00003 0.00000 0.00362 0.00374 -2.89229 D48 2.89307 0.00000 0.00000 -0.00003 -0.00015 2.89292 D49 -0.00271 0.00003 0.00000 0.00290 0.00290 0.00019 D50 -0.96456 0.00011 0.00000 0.00086 0.00093 -0.96364 D51 -2.96444 0.00011 0.00000 0.00110 0.00115 -2.96330 D52 1.20984 0.00015 0.00000 0.00176 0.00189 1.21173 D53 -2.72985 0.00000 0.00000 0.00113 0.00114 -2.72871 D54 1.55346 0.00000 0.00000 0.00137 0.00136 1.55481 D55 -0.55545 0.00004 0.00000 0.00203 0.00210 -0.55335 D56 0.83105 -0.00004 0.00000 -0.00333 -0.00331 0.82774 D57 -1.16883 -0.00004 0.00000 -0.00310 -0.00309 -1.17192 D58 3.00546 0.00000 0.00000 -0.00244 -0.00235 3.00310 D59 1.15369 -0.00002 0.00000 -0.00162 -0.00199 1.15171 D60 2.98505 0.00010 0.00000 0.00193 0.00178 2.98683 D61 -0.57546 0.00008 0.00000 -0.00362 -0.00364 -0.57910 D62 -1.74115 0.00001 0.00000 0.00129 0.00105 -1.74009 D63 0.09021 0.00012 0.00000 0.00484 0.00482 0.09503 D64 2.81288 0.00010 0.00000 -0.00071 -0.00060 2.81228 D65 -1.21383 -0.00010 0.00000 -0.00225 -0.00237 -1.21620 D66 0.96114 -0.00008 0.00000 -0.00213 -0.00219 0.95895 D67 2.96051 -0.00008 0.00000 -0.00210 -0.00214 2.95837 D68 0.54202 -0.00002 0.00000 0.00421 0.00413 0.54615 D69 2.71699 0.00000 0.00000 0.00434 0.00432 2.72131 D70 -1.56683 0.00000 0.00000 0.00437 0.00437 -1.56246 D71 -3.00680 -0.00004 0.00000 -0.00035 -0.00043 -3.00723 D72 -0.83184 -0.00001 0.00000 -0.00023 -0.00025 -0.83208 D73 1.16753 -0.00001 0.00000 -0.00020 -0.00020 1.16734 D74 0.00760 -0.00001 0.00000 -0.00307 -0.00308 0.00453 D75 -2.15916 -0.00006 0.00000 -0.00374 -0.00377 -2.16294 D76 2.10587 -0.00008 0.00000 -0.00394 -0.00398 2.10189 D77 2.17402 0.00006 0.00000 -0.00154 -0.00151 2.17252 D78 0.00726 0.00001 0.00000 -0.00221 -0.00220 0.00505 D79 -2.01089 0.00000 0.00000 -0.00240 -0.00241 -2.01330 D80 -2.08999 0.00006 0.00000 -0.00209 -0.00204 -2.09203 D81 2.02643 0.00001 0.00000 -0.00276 -0.00274 2.02369 D82 0.00829 0.00000 0.00000 -0.00295 -0.00295 0.00534 Item Value Threshold Converged? Maximum Force 0.002588 0.000450 NO RMS Force 0.000556 0.000300 NO Maximum Displacement 0.360704 0.001800 NO RMS Displacement 0.055226 0.001200 NO Predicted change in Energy=-1.121732D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.784668 -1.143947 -0.096426 2 6 0 0.716575 0.691165 -0.871950 3 1 0 0.388486 1.344795 -1.668545 4 6 0 0.717416 -0.692437 -0.871202 5 1 0 0.389149 -1.348053 -1.666010 6 8 0 1.783668 1.144953 -0.098199 7 6 0 2.581002 0.000958 0.174278 8 1 0 2.879647 0.002106 1.226523 9 1 0 3.468014 0.000617 -0.482989 10 6 0 -0.786173 0.705549 1.529933 11 1 0 -0.318504 1.244607 2.349959 12 6 0 -1.107674 1.366423 0.358658 13 1 0 -0.969735 2.445238 0.305598 14 6 0 -0.787861 -0.706271 1.530170 15 1 0 -0.321849 -1.246187 2.350580 16 6 0 -1.110662 -1.367107 0.359291 17 1 0 -0.974340 -2.446143 0.306463 18 6 0 -2.116184 0.779212 -0.606720 19 1 0 -1.947145 1.173549 -1.617706 20 1 0 -3.113112 1.139219 -0.317349 21 6 0 -2.115393 -0.778246 -0.608955 22 1 0 -1.940847 -1.169657 -1.620191 23 1 0 -3.113465 -1.140125 -0.325947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.260509 0.000000 3 H 3.258024 1.081405 0.000000 4 C 1.393975 1.383602 2.212298 0.000000 5 H 2.110148 2.212724 2.692849 1.081347 0.000000 6 O 2.288901 1.394024 2.110085 2.260626 3.258496 7 C 1.420647 2.246569 3.163704 2.246504 3.163971 8 H 2.064609 3.091484 4.048471 3.091615 4.048735 9 H 2.071983 2.863314 3.563124 2.863010 3.563405 10 C 3.560183 2.833285 3.466803 3.159207 3.976521 11 H 4.014140 3.429050 4.081452 3.898865 4.832253 12 C 3.856774 2.301794 2.519625 3.013704 3.702451 13 H 4.542093 2.703152 2.636850 3.751845 4.485851 14 C 3.074944 3.160116 3.977743 2.834190 3.465949 15 H 3.230434 3.900816 4.834370 3.430246 4.080305 16 C 2.939457 3.015167 3.703238 2.304595 2.520246 17 H 3.077362 3.753739 4.486554 2.706366 2.637339 18 C 4.378994 2.846511 2.778620 3.203902 3.453122 19 H 4.648818 2.807891 2.342452 3.337523 3.437890 20 H 5.408318 3.895489 3.758880 4.281899 4.502360 21 C 3.950557 3.201309 3.449557 2.846215 2.777549 22 H 4.025168 3.329326 3.427914 2.802692 2.337265 23 H 4.903509 4.280297 4.499005 3.895301 3.755970 6 7 8 9 10 6 O 0.000000 7 C 1.420813 0.000000 8 H 2.064499 1.093805 0.000000 9 H 2.072339 1.103988 1.807929 0.000000 10 C 3.073756 3.697582 3.745013 4.758875 0.000000 11 H 3.228396 3.832413 3.610275 4.889870 1.087079 12 C 2.935580 3.937617 4.302706 4.848786 1.382753 13 H 3.071648 4.312712 4.651316 5.127540 2.135231 14 C 3.562496 3.699710 3.747615 4.760774 1.411821 15 H 4.018367 3.836432 3.615427 4.893536 2.167564 16 C 3.859649 3.941347 4.306901 4.852255 2.402415 17 H 4.546024 4.318130 4.657645 5.132678 3.386067 18 C 3.949837 4.824853 5.378011 5.639574 2.517865 19 H 4.028485 5.009022 5.723621 5.655732 3.387405 20 H 4.901685 5.827545 6.292037 6.680949 3.002527 21 C 4.377470 4.824598 5.378509 5.638877 2.922896 22 H 4.641755 5.003757 5.719613 5.649650 3.843560 23 H 5.408823 5.829173 6.295414 6.681453 3.502441 11 12 13 14 15 11 H 0.000000 12 C 2.145440 0.000000 13 H 2.458664 1.088891 0.000000 14 C 2.167551 2.402245 3.385951 0.000000 15 H 2.490797 3.378019 4.269465 1.087084 0.000000 16 C 3.378065 2.733532 3.815327 1.382701 2.145246 17 H 4.269384 3.815255 4.891384 2.135273 2.458466 18 C 3.491447 1.514551 2.218629 2.921882 4.008429 19 H 4.289509 2.155905 2.504320 3.845359 4.923821 20 H 3.864644 2.128471 2.586081 3.496562 4.538630 21 C 4.009479 2.559566 3.541156 2.518606 3.492080 22 H 4.921662 3.322909 4.209417 3.386573 4.288827 23 H 4.545242 3.282478 4.224837 3.006964 3.868872 16 17 18 19 20 16 C 0.000000 17 H 1.088896 0.000000 18 C 2.559480 3.541275 0.000000 19 H 3.326132 4.213188 1.098257 0.000000 20 H 3.278615 4.221174 1.098729 1.746879 0.000000 21 C 1.514511 2.218529 1.557460 2.203495 2.181089 22 H 2.155584 2.505104 2.203624 2.343216 2.898709 23 H 2.128918 2.584856 2.181113 2.895173 2.279360 21 22 23 21 C 0.000000 22 H 1.098302 0.000000 23 H 1.098725 1.746703 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 8 0 1.800681 -1.144539 -0.083912 2 6 0 0.756487 0.691538 -0.889132 3 1 0 0.452195 1.345881 -1.694538 4 6 0 0.756835 -0.692064 -0.889406 5 1 0 0.451869 -1.346968 -1.694022 6 8 0 1.800512 1.144362 -0.083983 7 6 0 2.589097 -0.000124 0.210966 8 1 0 2.856659 0.000130 1.271541 9 1 0 3.495059 -0.000297 -0.419924 10 6 0 -0.816260 0.704674 1.467517 11 1 0 -0.372732 1.242950 2.301353 12 6 0 -1.102943 1.366539 0.287792 13 1 0 -0.963136 2.445342 0.239629 14 6 0 -0.818435 -0.707145 1.466636 15 1 0 -0.376941 -1.247843 2.299991 16 6 0 -1.106877 -1.366990 0.286268 17 1 0 -0.969428 -2.446036 0.236656 18 6 0 -2.082818 0.780413 -0.707279 19 1 0 -1.883978 1.175444 -1.712556 20 1 0 -3.087704 1.140565 -0.447087 21 6 0 -2.082491 -0.777043 -0.710669 22 1 0 -1.878406 -1.167763 -1.716628 23 1 0 -3.088579 -1.138771 -0.457417 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9522050 0.9973109 0.9259877 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 648.8383173088 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: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\E2Endo_TS631Gd_MO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.001670 -0.001347 -0.000648 Ang= 0.26 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490577057 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 8 -0.001013671 0.000083307 0.000150400 2 6 0.000823966 -0.000325094 0.000295637 3 1 -0.000087067 0.000011775 0.000064482 4 6 0.000938957 0.000332071 0.000360664 5 1 -0.000060001 -0.000005687 0.000046309 6 8 -0.000850390 -0.000185685 0.000145518 7 6 -0.000274947 0.000082485 -0.001216672 8 1 -0.000224534 -0.000021709 -0.000128194 9 1 0.000597419 0.000021640 0.000269669 10 6 0.000078180 -0.000092092 -0.000093686 11 1 -0.000010760 -0.000006068 0.000010450 12 6 0.000005775 -0.000077430 0.000112137 13 1 0.000033324 0.000007604 0.000039625 14 6 0.000039518 0.000080156 -0.000130631 15 1 -0.000013398 0.000005252 0.000013754 16 6 0.000067189 0.000099105 0.000099760 17 1 0.000028536 -0.000006828 0.000051398 18 6 -0.000035453 0.000067656 -0.000005049 19 1 0.000011389 0.000019778 -0.000018155 20 1 -0.000008976 0.000006609 -0.000032504 21 6 -0.000031119 -0.000072495 -0.000002890 22 1 -0.000006263 -0.000018174 -0.000018692 23 1 -0.000007675 -0.000006175 -0.000013332 ------------------------------------------------------------------- Cartesian Forces: Max 0.001216672 RMS 0.000295399 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000944842 RMS 0.000149199 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 0.02529 0.02833 0.03217 0.03483 Eigenvalues --- 0.03606 0.04080 0.04362 0.04642 0.05188 Eigenvalues --- 0.05189 0.05473 0.07199 0.07205 0.07503 Eigenvalues --- 0.07548 0.07941 0.08524 0.09195 0.09437 Eigenvalues --- 0.09533 0.10113 0.10657 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 0.29884 0.30411 0.31511 0.31911 Eigenvalues --- 0.31964 0.32745 0.33964 0.35269 0.35271 Eigenvalues --- 0.35972 0.36064 0.37265 0.38791 0.39082 Eigenvalues --- 0.41529 0.41591 0.43841 Eigenvectors required to have negative eigenvalues: R6 R8 D7 D11 D16 1 0.56231 0.56148 0.17447 -0.17441 -0.15650 D2 R4 D45 D61 D55 1 0.15620 -0.12390 -0.11771 0.11758 0.11204 RFO step: Lambda0=5.568207138D-07 Lambda=-2.01618626D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00422324 RMS(Int)= 0.00001182 Iteration 2 RMS(Cart)= 0.00001352 RMS(Int)= 0.00000397 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000397 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63423 -0.00094 0.00000 -0.00170 -0.00170 2.63253 R2 2.68463 -0.00010 0.00000 -0.00051 -0.00051 2.68412 R3 2.04356 -0.00001 0.00000 -0.00019 -0.00019 2.04337 R4 2.61463 -0.00030 0.00000 -0.00041 -0.00041 2.61422 R5 2.63432 -0.00087 0.00000 -0.00377 -0.00377 2.63056 R6 4.34976 -0.00003 0.00000 0.00636 0.00635 4.35611 R7 2.04345 -0.00001 0.00000 0.00023 0.00023 2.04368 R8 4.35505 -0.00004 0.00000 -0.01283 -0.01283 4.34223 R9 2.68495 -0.00020 0.00000 -0.00009 -0.00009 2.68486 R10 2.06699 -0.00019 0.00000 -0.00044 -0.00044 2.06655 R11 2.08624 0.00032 0.00000 0.00095 0.00095 2.08719 R12 2.05428 0.00000 0.00000 0.00004 0.00004 2.05432 R13 2.61302 -0.00009 0.00000 -0.00034 -0.00034 2.61269 R14 2.66795 -0.00015 0.00000 -0.00073 -0.00073 2.66722 R15 2.05771 0.00001 0.00000 0.00005 0.00005 2.05775 R16 2.86209 0.00002 0.00000 -0.00014 -0.00014 2.86195 R17 2.05429 0.00000 0.00000 -0.00001 -0.00001 2.05428 R18 2.61293 -0.00012 0.00000 0.00054 0.00054 2.61347 R19 2.05771 0.00001 0.00000 0.00007 0.00007 2.05779 R20 2.86201 0.00002 0.00000 0.00056 0.00056 2.86257 R21 2.07541 0.00002 0.00000 0.00020 0.00020 2.07561 R22 2.07630 0.00000 0.00000 0.00004 0.00004 2.07634 R23 2.94317 0.00002 0.00000 0.00036 0.00036 2.94353 R24 2.07549 0.00002 0.00000 -0.00001 -0.00001 2.07548 R25 2.07629 0.00001 0.00000 -0.00006 -0.00006 2.07623 A1 1.84838 -0.00021 0.00000 -0.00063 -0.00063 1.84776 A2 2.22057 0.00002 0.00000 0.00158 0.00156 2.22214 A3 2.03124 -0.00004 0.00000 0.00165 0.00164 2.03288 A4 1.54685 -0.00001 0.00000 -0.00404 -0.00404 1.54282 A5 1.90155 0.00012 0.00000 0.00078 0.00077 1.90232 A6 1.86874 0.00002 0.00000 -0.00219 -0.00219 1.86654 A7 1.78690 -0.00023 0.00000 -0.00090 -0.00090 1.78600 A8 1.90146 0.00016 0.00000 -0.00009 -0.00009 1.90136 A9 2.03148 -0.00005 0.00000 0.00000 0.00000 2.03148 A10 1.78824 -0.00025 0.00000 -0.00188 -0.00188 1.78636 A11 2.22146 0.00000 0.00000 -0.00201 -0.00202 2.21944 A12 1.86770 0.00001 0.00000 0.00239 0.00239 1.87008 A13 1.54495 0.00001 0.00000 0.00298 0.00299 1.54793 A14 1.84826 -0.00019 0.00000 -0.00086 -0.00086 1.84740 A15 1.87316 0.00002 0.00000 0.00000 0.00000 1.87316 A16 1.91474 -0.00029 0.00000 -0.00223 -0.00224 1.91250 A17 1.91419 0.00038 0.00000 0.00387 0.00386 1.91805 A18 1.91438 -0.00025 0.00000 -0.00285 -0.00286 1.91153 A19 1.91448 0.00035 0.00000 0.00360 0.00359 1.91808 A20 1.93196 -0.00020 0.00000 -0.00230 -0.00229 1.92967 A21 2.09670 0.00001 0.00000 -0.00016 -0.00016 2.09654 A22 2.09009 -0.00001 0.00000 0.00009 0.00009 2.09018 A23 2.06895 0.00000 0.00000 0.00044 0.00044 2.06939 A24 1.69954 -0.00007 0.00000 -0.00219 -0.00219 1.69735 A25 1.73574 0.00001 0.00000 0.00026 0.00026 1.73600 A26 1.64408 0.00004 0.00000 -0.00209 -0.00209 1.64199 A27 2.07755 -0.00002 0.00000 -0.00030 -0.00030 2.07725 A28 2.10533 0.00006 0.00000 0.00167 0.00167 2.10699 A29 2.02352 -0.00002 0.00000 0.00033 0.00033 2.02385 A30 2.09010 -0.00001 0.00000 0.00031 0.00032 2.09042 A31 2.06925 0.00001 0.00000 -0.00081 -0.00082 2.06844 A32 2.09645 0.00001 0.00000 0.00056 0.00056 2.09701 A33 1.69818 -0.00006 0.00000 0.00257 0.00257 1.70075 A34 1.73644 0.00001 0.00000 -0.00049 -0.00049 1.73595 A35 1.64192 0.00005 0.00000 0.00355 0.00355 1.64547 A36 2.07769 -0.00002 0.00000 -0.00081 -0.00081 2.07688 A37 2.10647 0.00005 0.00000 -0.00160 -0.00161 2.10486 A38 2.02342 -0.00002 0.00000 0.00007 0.00007 2.02349 A39 1.92309 0.00001 0.00000 -0.00042 -0.00042 1.92267 A40 1.88523 0.00003 0.00000 0.00115 0.00115 1.88638 A41 1.96957 -0.00005 0.00000 -0.00044 -0.00046 1.96911 A42 1.83843 -0.00002 0.00000 -0.00048 -0.00048 1.83794 A43 1.93655 0.00003 0.00000 0.00030 0.00030 1.93686 A44 1.90551 0.00001 0.00000 -0.00007 -0.00007 1.90544 A45 1.96951 -0.00005 0.00000 -0.00030 -0.00031 1.96919 A46 1.92265 0.00001 0.00000 0.00029 0.00029 1.92294 A47 1.88588 0.00002 0.00000 -0.00039 -0.00039 1.88549 A48 1.93669 0.00002 0.00000 -0.00010 -0.00009 1.93659 A49 1.90554 0.00001 0.00000 0.00012 0.00013 1.90567 A50 1.83812 -0.00001 0.00000 0.00042 0.00041 1.83853 D1 -0.18301 -0.00020 0.00000 0.00238 0.00237 -0.18064 D2 2.47493 -0.00002 0.00000 -0.00185 -0.00185 2.47308 D3 -2.15727 -0.00015 0.00000 0.00060 0.00060 -2.15667 D4 0.29422 0.00031 0.00000 0.00080 0.00080 0.29503 D5 2.37316 -0.00014 0.00000 -0.00386 -0.00386 2.36930 D6 -1.78453 -0.00033 0.00000 -0.00566 -0.00567 -1.79020 D7 2.58912 0.00020 0.00000 0.00347 0.00347 2.59260 D8 -0.00152 0.00000 0.00000 0.00747 0.00747 0.00595 D9 -1.77258 -0.00001 0.00000 0.00241 0.00241 -1.77017 D10 0.00050 0.00001 0.00000 -0.00478 -0.00479 -0.00428 D11 -2.59014 -0.00018 0.00000 -0.00078 -0.00079 -2.59094 D12 1.92198 -0.00020 0.00000 -0.00585 -0.00585 1.91613 D13 -1.91998 0.00021 0.00000 -0.00305 -0.00305 -1.92303 D14 1.77256 0.00002 0.00000 0.00095 0.00094 1.77350 D15 0.00150 0.00000 0.00000 -0.00411 -0.00411 -0.00261 D16 -2.47373 0.00001 0.00000 -0.00212 -0.00212 -2.47585 D17 0.18219 0.00019 0.00000 0.00514 0.00514 0.18733 D18 2.15704 0.00015 0.00000 0.00255 0.00255 2.15958 D19 -3.04136 0.00003 0.00000 0.00329 0.00329 -3.03807 D20 -0.92644 -0.00001 0.00000 0.00244 0.00244 -0.92399 D21 1.11881 -0.00002 0.00000 0.00235 0.00236 1.12117 D22 0.99497 0.00001 0.00000 0.00359 0.00359 0.99856 D23 3.10990 -0.00003 0.00000 0.00274 0.00274 3.11264 D24 -1.12804 -0.00004 0.00000 0.00266 0.00265 -1.12539 D25 -1.00402 -0.00002 0.00000 0.00396 0.00396 -1.00006 D26 1.11091 -0.00006 0.00000 0.00311 0.00311 1.11402 D27 -3.12703 -0.00008 0.00000 0.00302 0.00303 -3.12401 D28 1.00160 0.00004 0.00000 0.00340 0.00340 1.00500 D29 -1.11327 0.00008 0.00000 0.00366 0.00366 -1.10961 D30 3.12514 0.00010 0.00000 0.00288 0.00288 3.12801 D31 -0.99747 -0.00002 0.00000 0.00341 0.00341 -0.99406 D32 -3.11234 0.00002 0.00000 0.00367 0.00368 -3.10866 D33 1.12607 0.00003 0.00000 0.00289 0.00289 1.12896 D34 3.03886 -0.00003 0.00000 0.00394 0.00394 3.04279 D35 0.92398 0.00001 0.00000 0.00421 0.00420 0.92819 D36 -1.12079 0.00002 0.00000 0.00342 0.00342 -1.11738 D37 -0.29390 -0.00030 0.00000 -0.00366 -0.00366 -0.29757 D38 -2.37307 0.00017 0.00000 0.00060 0.00060 -2.37247 D39 1.78466 0.00036 0.00000 0.00298 0.00298 1.78764 D40 1.73873 -0.00001 0.00000 0.00276 0.00276 1.74149 D41 -0.09636 0.00002 0.00000 0.00387 0.00387 -0.09249 D42 -2.81050 0.00001 0.00000 -0.00070 -0.00070 -2.81120 D43 -1.15277 -0.00002 0.00000 0.00113 0.00113 -1.15164 D44 -2.98786 0.00001 0.00000 0.00225 0.00225 -2.98562 D45 0.58118 0.00000 0.00000 -0.00233 -0.00233 0.57885 D46 0.00044 0.00000 0.00000 -0.00041 -0.00041 0.00003 D47 -2.89229 -0.00001 0.00000 -0.00075 -0.00075 -2.89304 D48 2.89292 0.00002 0.00000 0.00117 0.00117 2.89409 D49 0.00019 0.00000 0.00000 0.00084 0.00084 0.00102 D50 -0.96364 -0.00002 0.00000 0.00482 0.00482 -0.95881 D51 -2.96330 -0.00002 0.00000 0.00498 0.00498 -2.95832 D52 1.21173 -0.00002 0.00000 0.00457 0.00456 1.21629 D53 -2.72871 0.00002 0.00000 0.00837 0.00838 -2.72033 D54 1.55481 0.00002 0.00000 0.00853 0.00853 1.56334 D55 -0.55335 0.00002 0.00000 0.00812 0.00812 -0.54523 D56 0.82774 0.00000 0.00000 0.00410 0.00410 0.83184 D57 -1.17192 0.00001 0.00000 0.00425 0.00425 -1.16767 D58 3.00310 0.00000 0.00000 0.00384 0.00384 3.00694 D59 1.15171 0.00003 0.00000 0.00080 0.00080 1.15250 D60 2.98683 -0.00001 0.00000 0.00155 0.00155 2.98838 D61 -0.57910 0.00000 0.00000 -0.00465 -0.00464 -0.58374 D62 -1.74009 0.00002 0.00000 0.00049 0.00049 -1.73960 D63 0.09503 -0.00002 0.00000 0.00125 0.00125 0.09628 D64 2.81228 -0.00001 0.00000 -0.00495 -0.00495 2.80734 D65 -1.21620 0.00002 0.00000 0.00529 0.00530 -1.21091 D66 0.95895 0.00002 0.00000 0.00516 0.00517 0.96412 D67 2.95837 0.00002 0.00000 0.00559 0.00560 2.96397 D68 0.54615 -0.00001 0.00000 0.01021 0.01021 0.55636 D69 2.72131 -0.00001 0.00000 0.01008 0.01008 2.73139 D70 -1.56246 -0.00001 0.00000 0.01051 0.01051 -1.55195 D71 -3.00723 -0.00001 0.00000 0.00401 0.00401 -3.00323 D72 -0.83208 -0.00001 0.00000 0.00388 0.00388 -0.82820 D73 1.16734 -0.00001 0.00000 0.00431 0.00431 1.17165 D74 0.00453 0.00000 0.00000 -0.01119 -0.01119 -0.00666 D75 -2.16294 0.00001 0.00000 -0.01127 -0.01127 -2.17421 D76 2.10189 0.00001 0.00000 -0.01179 -0.01179 2.09010 D77 2.17252 -0.00002 0.00000 -0.01185 -0.01185 2.16067 D78 0.00505 -0.00001 0.00000 -0.01193 -0.01193 -0.00687 D79 -2.01330 -0.00001 0.00000 -0.01245 -0.01245 -2.02575 D80 -2.09203 -0.00001 0.00000 -0.01230 -0.01230 -2.10433 D81 2.02369 0.00000 0.00000 -0.01238 -0.01238 2.01131 D82 0.00534 -0.00001 0.00000 -0.01291 -0.01291 -0.00757 Item Value Threshold Converged? Maximum Force 0.000945 0.000450 NO RMS Force 0.000149 0.000300 YES Maximum Displacement 0.020368 0.001800 NO RMS Displacement 0.004223 0.001200 NO Predicted change in Energy=-9.832968D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.781792 -1.145751 -0.099825 2 6 0 0.718155 0.692377 -0.871450 3 1 0 0.388419 1.349040 -1.664726 4 6 0 0.715386 -0.691005 -0.872250 5 1 0 0.387034 -1.343209 -1.669992 6 8 0 1.781905 1.142886 -0.094774 7 6 0 2.578939 -0.002310 0.173253 8 1 0 2.873677 -0.004086 1.226357 9 1 0 3.470250 -0.000999 -0.479024 10 6 0 -0.786535 0.706257 1.529689 11 1 0 -0.321329 1.246382 2.350444 12 6 0 -1.110407 1.367177 0.359304 13 1 0 -0.973373 2.446156 0.306715 14 6 0 -0.784150 -0.705175 1.529283 15 1 0 -0.317223 -1.244414 2.349610 16 6 0 -1.104856 -1.365554 0.357231 17 1 0 -0.966715 -2.444399 0.304429 18 6 0 -2.115174 0.778573 -0.609012 19 1 0 -1.940498 1.170003 -1.620285 20 1 0 -3.113448 1.140289 -0.326404 21 6 0 -2.115782 -0.779074 -0.606467 22 1 0 -1.948357 -1.173645 -1.617674 23 1 0 -3.112030 -1.139300 -0.315169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.259523 0.000000 3 H 3.257972 1.081304 0.000000 4 C 1.393074 1.383385 2.212851 0.000000 5 H 2.109446 2.211543 2.692255 1.081470 0.000000 6 O 2.288642 1.392031 2.109278 2.259444 3.256938 7 C 1.420377 2.244217 3.162703 2.245041 3.162279 8 H 2.062612 3.087414 4.045468 3.087755 4.045427 9 H 2.074883 2.865099 3.567376 2.867056 3.567373 10 C 3.561116 2.833682 3.463809 3.158705 3.976875 11 H 4.018611 3.430460 4.078710 3.900514 4.834426 12 C 3.858810 2.305156 2.518631 3.014358 3.702238 13 H 4.545108 2.706489 2.635284 3.752819 4.485239 14 C 3.071181 3.158099 3.974470 2.831284 3.466139 15 H 3.227278 3.898512 4.831027 3.428254 4.082026 16 C 2.930861 3.011329 3.699621 2.297807 2.517115 17 H 3.066627 3.749779 4.483763 2.699709 2.635070 18 C 4.375915 2.846762 2.776318 3.200160 3.447997 19 H 4.640038 2.803090 2.336211 3.328157 3.425801 20 H 5.407466 3.896008 3.754698 4.279200 4.497374 21 C 3.947431 3.204151 3.452507 2.844979 2.777305 22 H 4.027239 3.339038 3.438993 2.807868 2.342124 23 H 4.898561 4.281916 4.501808 3.893638 3.757735 6 7 8 9 10 6 O 0.000000 7 C 1.420765 0.000000 8 H 2.062254 1.093572 0.000000 9 H 2.075241 1.104492 1.806719 0.000000 10 C 3.070246 3.697080 3.740822 4.759764 0.000000 11 H 3.226980 3.835485 3.610444 4.892640 1.087102 12 C 2.936318 3.939718 4.301751 4.853567 1.382574 13 H 3.074291 4.316448 4.652872 5.133394 2.134906 14 C 3.554930 3.693671 3.736708 4.757003 1.411434 15 H 4.010056 3.829766 3.603048 4.887965 2.167404 16 C 3.850969 3.932254 4.293914 4.846950 2.401747 17 H 4.536837 4.307281 4.642595 5.125491 3.385315 18 C 3.947707 4.822490 5.373059 5.641062 2.518839 19 H 4.022960 5.001640 5.714729 5.652425 3.386595 20 H 4.900831 5.827388 6.290176 6.683629 3.007987 21 C 4.375811 4.822004 5.371643 5.641400 2.921689 22 H 4.647623 5.007580 5.719125 5.659763 3.845745 23 H 5.404401 5.823953 6.284401 6.681989 3.495355 11 12 13 14 15 11 H 0.000000 12 C 2.145198 0.000000 13 H 2.457936 1.088917 0.000000 14 C 2.167276 2.402070 3.385464 0.000000 15 H 2.490800 3.377998 4.268988 1.087077 0.000000 16 C 3.377724 2.732737 3.814312 1.382988 2.145836 17 H 4.269024 3.814678 4.890560 2.135063 2.458571 18 C 3.492149 1.514479 2.218806 2.923258 4.009806 19 H 4.288850 2.155621 2.505440 3.843594 4.921839 20 H 3.869457 2.129283 2.585739 3.503561 4.546068 21 C 4.008223 2.559275 3.541343 2.517961 3.491381 22 H 4.924399 3.326616 4.213885 3.387946 4.290099 23 H 4.537067 3.277779 4.220911 3.001581 3.863035 16 17 18 19 20 16 C 0.000000 17 H 1.088934 0.000000 18 C 2.559619 3.541310 0.000000 19 H 3.322336 4.209118 1.098364 0.000000 20 H 3.283451 4.225683 1.098752 1.746661 0.000000 21 C 1.514808 2.218871 1.557650 2.203963 2.181222 22 H 2.156055 2.504579 2.203720 2.343662 2.894668 23 H 2.128864 2.586418 2.181353 2.899775 2.279617 21 22 23 21 C 0.000000 22 H 1.098297 0.000000 23 H 1.098693 1.746949 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 8 0 1.799612 -1.143906 -0.083422 2 6 0 0.756986 0.690802 -0.891024 3 1 0 0.449843 1.344834 -1.695464 4 6 0 0.755721 -0.692580 -0.887941 5 1 0 0.451491 -1.347419 -1.693054 6 8 0 1.797131 1.144734 -0.084927 7 6 0 2.587226 0.001222 0.209527 8 1 0 2.851101 0.002769 1.270785 9 1 0 3.497194 0.001713 -0.416460 10 6 0 -0.817162 0.709749 1.465128 11 1 0 -0.376689 1.252732 2.297560 12 6 0 -1.107441 1.366977 0.283900 13 1 0 -0.970085 2.445961 0.232242 14 6 0 -0.813257 -0.701675 1.468836 15 1 0 -0.369896 -1.238050 2.303982 16 6 0 -1.098909 -1.365740 0.289820 17 1 0 -0.958133 -2.444570 0.244163 18 6 0 -2.082886 0.774475 -0.711636 19 1 0 -1.879187 1.163240 -1.718499 20 1 0 -3.089370 1.135840 -0.459321 21 6 0 -2.081903 -0.783159 -0.704647 22 1 0 -1.884612 -1.180398 -1.709403 23 1 0 -3.085843 -1.143706 -0.441519 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9528995 0.9986139 0.9271124 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 649.0818998363 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: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\E2Endo_TS631Gd_MO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001642 -0.000180 -0.000643 Ang= 0.20 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490584971 A.U. after 10 cycles NFock= 10 Conv=0.30D-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 8 -0.000155650 0.000039145 0.000105994 2 6 -0.000336984 -0.000044088 -0.000045415 3 1 0.000009515 -0.000021866 -0.000038576 4 6 0.000113922 0.000012768 -0.000248254 5 1 -0.000037758 -0.000002719 0.000020211 6 8 0.000199856 -0.000049168 0.000076337 7 6 0.000129063 0.000052285 0.000127396 8 1 0.000030881 -0.000023446 0.000029100 9 1 -0.000022326 0.000017604 -0.000029661 10 6 -0.000031606 -0.000000398 0.000063242 11 1 0.000006406 0.000000773 -0.000007494 12 6 0.000087969 0.000050025 -0.000055621 13 1 -0.000039165 0.000008122 0.000030848 14 6 0.000023708 -0.000039289 -0.000065149 15 1 0.000034429 0.000005999 -0.000018520 16 6 -0.000075738 0.000022269 0.000079929 17 1 0.000019197 0.000004142 -0.000004276 18 6 -0.000050191 -0.000009943 -0.000010904 19 1 0.000001164 -0.000006484 0.000006641 20 1 0.000011325 0.000006839 0.000002438 21 6 0.000081454 -0.000022163 -0.000009863 22 1 0.000005206 0.000002840 -0.000003773 23 1 -0.000004677 -0.000003248 -0.000004630 ------------------------------------------------------------------- Cartesian Forces: Max 0.000336984 RMS 0.000073556 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000251646 RMS 0.000032756 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 -0.00021 0.00245 0.00403 0.00471 Eigenvalues --- 0.01344 0.01446 0.01500 0.01604 0.02305 Eigenvalues --- 0.02371 0.02528 0.02840 0.03215 0.03500 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 0.09191 0.09440 Eigenvalues --- 0.09558 0.10149 0.10658 0.10958 0.11804 Eigenvalues --- 0.11868 0.12632 0.14564 0.18600 0.18981 Eigenvalues --- 0.23123 0.25514 0.25795 0.25891 0.28657 Eigenvalues --- 0.29168 0.29885 0.30411 0.31511 0.31911 Eigenvalues --- 0.31970 0.32752 0.33970 0.35269 0.35271 Eigenvalues --- 0.35972 0.36064 0.37354 0.38792 0.39099 Eigenvalues --- 0.41531 0.41594 0.43841 Eigenvectors required to have negative eigenvalues: R6 R8 D7 D11 D16 1 0.56310 0.56108 0.17451 -0.17417 -0.15655 D2 R4 D45 D61 D55 1 0.15621 -0.12371 -0.11806 0.11693 0.11232 RFO step: Lambda0=1.129012116D-09 Lambda=-2.07378638D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06231281 RMS(Int)= 0.00240621 Iteration 2 RMS(Cart)= 0.00300484 RMS(Int)= 0.00063735 Iteration 3 RMS(Cart)= 0.00000396 RMS(Int)= 0.00063734 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00063734 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63253 0.00004 0.00000 0.00395 0.00386 2.63639 R2 2.68412 0.00008 0.00000 0.00181 0.00213 2.68625 R3 2.04337 0.00001 0.00000 0.00061 0.00061 2.04398 R4 2.61422 -0.00007 0.00000 -0.00091 -0.00145 2.61277 R5 2.63056 0.00025 0.00000 0.00903 0.00888 2.63943 R6 4.35611 -0.00002 0.00000 -0.01111 -0.01117 4.34495 R7 2.04368 0.00000 0.00000 -0.00045 -0.00045 2.04324 R8 4.34223 -0.00003 0.00000 0.00041 0.00037 4.34260 R9 2.68486 0.00000 0.00000 -0.00175 -0.00148 2.68338 R10 2.06655 0.00003 0.00000 0.00077 0.00077 2.06733 R11 2.08719 0.00000 0.00000 0.00029 0.00029 2.08748 R12 2.05432 0.00000 0.00000 -0.00047 -0.00047 2.05386 R13 2.61269 0.00003 0.00000 0.00260 0.00257 2.61526 R14 2.66722 0.00001 0.00000 0.00037 0.00033 2.66755 R15 2.05775 0.00000 0.00000 0.00064 0.00064 2.05839 R16 2.86195 0.00003 0.00000 0.00059 0.00065 2.86260 R17 2.05428 0.00000 0.00000 0.00016 0.00016 2.05444 R18 2.61347 -0.00005 0.00000 -0.00316 -0.00317 2.61030 R19 2.05779 0.00000 0.00000 -0.00065 -0.00065 2.05714 R20 2.86257 -0.00003 0.00000 -0.00113 -0.00103 2.86154 R21 2.07561 -0.00001 0.00000 0.00146 0.00146 2.07707 R22 2.07634 -0.00001 0.00000 -0.00083 -0.00083 2.07551 R23 2.94353 0.00003 0.00000 0.00038 0.00058 2.94411 R24 2.07548 0.00000 0.00000 -0.00182 -0.00182 2.07366 R25 2.07623 0.00000 0.00000 0.00087 0.00087 2.07710 A1 1.84776 0.00010 0.00000 -0.00063 -0.00096 1.84679 A2 2.22214 -0.00002 0.00000 -0.00164 -0.00202 2.22012 A3 2.03288 0.00004 0.00000 0.00115 0.00112 2.03400 A4 1.54282 0.00002 0.00000 -0.00210 -0.00158 1.54124 A5 1.90232 -0.00005 0.00000 -0.00767 -0.00737 1.89495 A6 1.86654 0.00002 0.00000 0.00360 0.00239 1.86894 A7 1.78600 0.00000 0.00000 0.01606 0.01673 1.80273 A8 1.90136 0.00000 0.00000 0.00323 0.00335 1.90471 A9 2.03148 0.00002 0.00000 0.00350 0.00353 2.03502 A10 1.78636 -0.00007 0.00000 -0.03341 -0.03282 1.75354 A11 2.21944 0.00001 0.00000 0.00561 0.00519 2.22462 A12 1.87008 0.00000 0.00000 -0.00263 -0.00382 1.86626 A13 1.54793 0.00000 0.00000 0.00965 0.01016 1.55809 A14 1.84740 0.00006 0.00000 0.00324 0.00274 1.85014 A15 1.87316 -0.00010 0.00000 -0.00485 -0.00482 1.86833 A16 1.91250 0.00003 0.00000 0.00083 0.00074 1.91324 A17 1.91805 0.00001 0.00000 -0.00114 -0.00108 1.91697 A18 1.91153 0.00005 0.00000 0.00468 0.00461 1.91613 A19 1.91808 0.00000 0.00000 -0.00197 -0.00192 1.91616 A20 1.92967 0.00001 0.00000 0.00227 0.00227 1.93194 A21 2.09654 0.00000 0.00000 -0.00492 -0.00458 2.09196 A22 2.09018 0.00001 0.00000 -0.00016 0.00022 2.09039 A23 2.06939 -0.00001 0.00000 0.00141 0.00058 2.06996 A24 1.69735 -0.00002 0.00000 -0.00869 -0.00813 1.68922 A25 1.73600 0.00003 0.00000 0.01735 0.01761 1.75361 A26 1.64199 -0.00001 0.00000 -0.02146 -0.02221 1.61978 A27 2.07725 -0.00001 0.00000 -0.00462 -0.00459 2.07266 A28 2.10699 -0.00001 0.00000 0.01616 0.01504 2.12203 A29 2.02385 0.00001 0.00000 -0.00599 -0.00495 2.01890 A30 2.09042 -0.00001 0.00000 -0.00051 -0.00011 2.09031 A31 2.06844 0.00002 0.00000 -0.00118 -0.00197 2.06646 A32 2.09701 -0.00001 0.00000 0.00303 0.00341 2.10042 A33 1.70075 -0.00001 0.00000 0.00197 0.00250 1.70325 A34 1.73595 -0.00001 0.00000 -0.01363 -0.01345 1.72250 A35 1.64547 -0.00001 0.00000 0.02331 0.02257 1.66804 A36 2.07688 -0.00001 0.00000 0.00267 0.00267 2.07955 A37 2.10486 0.00002 0.00000 -0.01461 -0.01562 2.08924 A38 2.02349 0.00000 0.00000 0.00694 0.00792 2.03141 A39 1.92267 0.00000 0.00000 -0.00835 -0.00727 1.91541 A40 1.88638 0.00000 0.00000 0.01158 0.01270 1.89908 A41 1.96911 -0.00001 0.00000 -0.00264 -0.00620 1.96291 A42 1.83794 0.00000 0.00000 -0.00373 -0.00425 1.83370 A43 1.93686 0.00000 0.00000 0.00094 0.00182 1.93868 A44 1.90544 0.00001 0.00000 0.00259 0.00377 1.90921 A45 1.96919 0.00001 0.00000 0.00227 -0.00138 1.96782 A46 1.92294 0.00000 0.00000 0.00799 0.00924 1.93219 A47 1.88549 -0.00001 0.00000 -0.01109 -0.01010 1.87539 A48 1.93659 0.00000 0.00000 -0.00149 -0.00046 1.93613 A49 1.90567 0.00000 0.00000 -0.00188 -0.00079 1.90488 A50 1.83853 0.00000 0.00000 0.00387 0.00334 1.84187 D1 -0.18064 -0.00005 0.00000 -0.00135 -0.00143 -0.18206 D2 2.47308 0.00001 0.00000 0.02125 0.02115 2.49423 D3 -2.15667 -0.00002 0.00000 0.01598 0.01668 -2.14000 D4 0.29503 0.00001 0.00000 0.01416 0.01432 0.30935 D5 2.36930 0.00003 0.00000 0.01742 0.01745 2.38675 D6 -1.79020 0.00007 0.00000 0.02004 0.02006 -1.77013 D7 2.59260 0.00003 0.00000 -0.02891 -0.02871 2.56388 D8 0.00595 -0.00004 0.00000 -0.05376 -0.05375 -0.04781 D9 -1.77017 -0.00004 0.00000 -0.06714 -0.06666 -1.83683 D10 -0.00428 0.00006 0.00000 -0.01274 -0.01272 -0.01700 D11 -2.59094 -0.00001 0.00000 -0.03758 -0.03776 -2.62869 D12 1.91613 -0.00002 0.00000 -0.05097 -0.05067 1.86547 D13 -1.92303 0.00007 0.00000 -0.02947 -0.02975 -1.95279 D14 1.77350 0.00000 0.00000 -0.05431 -0.05479 1.71871 D15 -0.00261 -0.00001 0.00000 -0.06770 -0.06770 -0.07032 D16 -2.47585 0.00000 0.00000 0.03672 0.03686 -2.43899 D17 0.18733 -0.00004 0.00000 0.02194 0.02207 0.20940 D18 2.15958 -0.00004 0.00000 0.03054 0.02969 2.18928 D19 -3.03807 -0.00001 0.00000 0.05711 0.05698 -2.98109 D20 -0.92399 -0.00001 0.00000 0.05426 0.05431 -0.86968 D21 1.12117 0.00000 0.00000 0.04618 0.04692 1.16809 D22 0.99856 0.00000 0.00000 0.05889 0.05922 1.05778 D23 3.11264 -0.00001 0.00000 0.05604 0.05655 -3.11400 D24 -1.12539 0.00001 0.00000 0.04796 0.04916 -1.07623 D25 -1.00006 0.00004 0.00000 0.05908 0.05915 -0.94091 D26 1.11402 0.00004 0.00000 0.05622 0.05648 1.17049 D27 -3.12401 0.00005 0.00000 0.04814 0.04909 -3.07492 D28 1.00500 -0.00003 0.00000 0.04460 0.04462 1.04962 D29 -1.10961 -0.00002 0.00000 0.04472 0.04454 -1.06507 D30 3.12801 -0.00002 0.00000 0.03464 0.03374 -3.12143 D31 -0.99406 0.00000 0.00000 0.05669 0.05630 -0.93776 D32 -3.10866 0.00002 0.00000 0.05681 0.05621 -3.05245 D33 1.12896 0.00001 0.00000 0.04673 0.04541 1.17437 D34 3.04279 -0.00001 0.00000 0.04762 0.04775 3.09054 D35 0.92819 0.00000 0.00000 0.04774 0.04767 0.97585 D36 -1.11738 0.00000 0.00000 0.03766 0.03687 -1.08051 D37 -0.29757 0.00004 0.00000 -0.02252 -0.02271 -0.32028 D38 -2.37247 0.00002 0.00000 -0.02329 -0.02334 -2.39581 D39 1.78764 -0.00002 0.00000 -0.02787 -0.02791 1.75973 D40 1.74149 0.00001 0.00000 0.00001 0.00053 1.74202 D41 -0.09249 -0.00002 0.00000 -0.01384 -0.01396 -0.10645 D42 -2.81120 -0.00002 0.00000 -0.02719 -0.02776 -2.83896 D43 -1.15164 0.00002 0.00000 0.01652 0.01693 -1.13471 D44 -2.98562 0.00000 0.00000 0.00267 0.00244 -2.98318 D45 0.57885 0.00000 0.00000 -0.01069 -0.01136 0.56750 D46 0.00003 0.00000 0.00000 -0.01886 -0.01887 -0.01884 D47 -2.89304 0.00000 0.00000 -0.02527 -0.02534 -2.91838 D48 2.89409 -0.00002 0.00000 -0.03600 -0.03595 2.85814 D49 0.00102 -0.00002 0.00000 -0.04241 -0.04243 -0.04141 D50 -0.95881 -0.00002 0.00000 0.10260 0.10259 -0.85623 D51 -2.95832 -0.00002 0.00000 0.10503 0.10451 -2.85381 D52 1.21629 -0.00002 0.00000 0.09551 0.09499 1.31128 D53 -2.72033 0.00001 0.00000 0.12309 0.12350 -2.59683 D54 1.56334 0.00001 0.00000 0.12552 0.12542 1.68877 D55 -0.54523 0.00001 0.00000 0.11600 0.11590 -0.42933 D56 0.83184 0.00002 0.00000 0.11002 0.11021 0.94204 D57 -1.16767 0.00002 0.00000 0.11244 0.11213 -1.05554 D58 3.00694 0.00001 0.00000 0.10292 0.10261 3.10955 D59 1.15250 0.00001 0.00000 0.01938 0.01899 1.17149 D60 2.98838 0.00000 0.00000 0.00528 0.00542 2.99381 D61 -0.58374 0.00002 0.00000 -0.00608 -0.00547 -0.58922 D62 -1.73960 0.00002 0.00000 0.01346 0.01300 -1.72660 D63 0.09628 0.00000 0.00000 -0.00064 -0.00057 0.09571 D64 2.80734 0.00003 0.00000 -0.01199 -0.01147 2.79587 D65 -1.21091 -0.00001 0.00000 0.09785 0.09820 -1.11271 D66 0.96412 0.00000 0.00000 0.10369 0.10368 1.06780 D67 2.96397 0.00000 0.00000 0.10636 0.10687 3.07084 D68 0.55636 -0.00002 0.00000 0.11173 0.11168 0.66804 D69 2.73139 -0.00002 0.00000 0.11757 0.11717 2.84856 D70 -1.55195 -0.00002 0.00000 0.12025 0.12035 -1.43160 D71 -3.00323 0.00000 0.00000 0.09991 0.10005 -2.90318 D72 -0.82820 0.00001 0.00000 0.10575 0.10553 -0.72267 D73 1.17165 0.00001 0.00000 0.10842 0.10872 1.28037 D74 -0.00666 0.00001 0.00000 -0.15360 -0.15341 -0.16007 D75 -2.17421 0.00000 0.00000 -0.16470 -0.16422 -2.33843 D76 2.09010 0.00000 0.00000 -0.16744 -0.16755 1.92255 D77 2.16067 0.00000 0.00000 -0.16586 -0.16616 1.99451 D78 -0.00687 0.00000 0.00000 -0.17696 -0.17698 -0.18385 D79 -2.02575 0.00000 0.00000 -0.17970 -0.18030 -2.20606 D80 -2.10433 0.00001 0.00000 -0.16831 -0.16804 -2.27237 D81 2.01131 0.00000 0.00000 -0.17941 -0.17885 1.83246 D82 -0.00757 0.00001 0.00000 -0.18215 -0.18218 -0.18975 Item Value Threshold Converged? Maximum Force 0.000252 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.299946 0.001800 NO RMS Displacement 0.062282 0.001200 NO Predicted change in Energy=-6.485421D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.767093 -1.154257 -0.151676 2 6 0 0.719448 0.730812 -0.838219 3 1 0 0.420100 1.425968 -1.610917 4 6 0 0.706915 -0.650114 -0.905479 5 1 0 0.358833 -1.265557 -1.723485 6 8 0 1.779156 1.126707 -0.018990 7 6 0 2.575024 -0.032456 0.179211 8 1 0 2.881177 -0.096663 1.227517 9 1 0 3.457875 0.002221 -0.483824 10 6 0 -0.811014 0.708108 1.530505 11 1 0 -0.368072 1.260602 2.355006 12 6 0 -1.138849 1.365646 0.357713 13 1 0 -1.038460 2.449576 0.319033 14 6 0 -0.754378 -0.702334 1.521279 15 1 0 -0.252604 -1.227655 2.330096 16 6 0 -1.077704 -1.365197 0.353335 17 1 0 -0.905965 -2.438143 0.287629 18 6 0 -2.089013 0.758027 -0.653561 19 1 0 -1.813233 1.085755 -1.665806 20 1 0 -3.094346 1.166957 -0.485128 21 6 0 -2.140983 -0.796401 -0.562580 22 1 0 -2.077082 -1.249829 -1.559808 23 1 0 -3.118237 -1.101553 -0.162589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.263269 0.000000 3 H 3.255969 1.081625 0.000000 4 C 1.395119 1.382620 2.211340 0.000000 5 H 2.113332 2.213421 2.694575 1.081234 0.000000 6 O 2.284852 1.396729 2.114432 2.256692 3.262752 7 C 1.421505 2.249646 3.158363 2.246750 3.170536 8 H 2.064427 3.102427 4.053642 3.095706 4.054251 9 H 2.075212 2.855770 3.539134 2.858516 3.570446 10 C 3.597885 2.820227 3.449565 3.175357 3.981501 11 H 4.083373 3.414683 4.046864 3.929020 4.852213 12 C 3.879934 2.299246 2.511865 3.010944 3.673918 13 H 4.591329 2.717282 2.626762 3.762159 4.463913 14 C 3.059547 3.129424 3.964810 2.833241 3.476342 15 H 3.200587 3.849506 4.798524 3.423912 4.099612 16 C 2.896964 3.007126 3.727238 2.298003 2.527202 17 H 2.997764 3.735207 4.504917 2.687366 2.649387 18 C 4.333391 2.814656 2.767368 3.140627 3.351356 19 H 4.486533 2.688002 2.259764 3.153170 3.201541 20 H 5.397483 3.854857 3.699435 4.234150 4.401716 21 C 3.945880 3.254293 3.549237 2.872195 2.795870 22 H 4.095076 3.502029 3.660385 2.922061 2.441458 23 H 4.885627 4.306026 4.583214 3.922686 3.814880 6 7 8 9 10 6 O 0.000000 7 C 1.419982 0.000000 8 H 2.065155 1.093982 0.000000 9 H 2.073315 1.104646 1.808603 0.000000 10 C 3.047153 3.720173 3.791007 4.772757 0.000000 11 H 3.203806 3.881740 3.697435 4.927509 1.086853 12 C 2.951906 3.972330 4.365262 4.867954 1.383934 13 H 3.131006 4.386035 4.761536 5.181810 2.133567 14 C 3.483764 3.651685 3.697349 4.718040 1.411608 15 H 3.897342 3.748371 3.509331 4.816470 2.167566 16 C 3.809181 3.892164 4.248071 4.810628 2.399051 17 H 4.473483 4.232773 4.550644 5.059012 3.384176 18 C 3.937174 4.803293 5.382540 5.600716 2.530991 19 H 3.952080 4.889917 5.639762 5.509601 3.370973 20 H 4.895910 5.832813 6.343246 6.654939 3.080085 21 C 4.400151 4.834728 5.377376 5.656077 2.900581 22 H 4.784623 5.113538 5.803732 5.775908 3.871237 23 H 5.382400 5.802846 6.239805 6.675833 3.385959 11 12 13 14 15 11 H 0.000000 12 C 2.143434 0.000000 13 H 2.451176 1.089255 0.000000 14 C 2.167360 2.403797 3.385355 0.000000 15 H 2.491059 3.376527 4.264266 1.087164 0.000000 16 C 3.377142 2.731531 3.815128 1.381311 2.146461 17 H 4.271310 3.811556 4.889615 2.134925 2.462486 18 C 3.502241 1.514823 2.216063 2.940040 4.027101 19 H 4.276212 2.151224 2.529796 3.804726 4.873875 20 H 3.937982 2.138652 2.553126 3.604909 4.662097 21 C 3.985823 2.554538 3.539656 2.504794 3.481312 22 H 4.954669 3.376075 4.277192 3.397409 4.296576 23 H 4.413782 3.205584 4.143422 2.929611 3.800163 16 17 18 19 20 16 C 0.000000 17 H 1.088589 0.000000 18 C 2.558254 3.535668 0.000000 19 H 3.259616 4.130000 1.099136 0.000000 20 H 3.343900 4.287530 1.098311 1.744089 0.000000 21 C 1.514262 2.223386 1.557956 2.206137 2.183959 22 H 2.161522 2.489303 2.202933 2.352829 2.833835 23 H 2.121193 2.623608 2.181375 2.957535 2.291449 21 22 23 21 C 0.000000 22 H 1.097335 0.000000 23 H 1.099152 1.748774 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 8 0 1.791706 -1.148903 -0.111794 2 6 0 0.753346 0.708495 -0.882685 3 1 0 0.470548 1.377836 -1.683885 4 6 0 0.748704 -0.673898 -0.907329 5 1 0 0.424203 -1.316168 -1.714332 6 8 0 1.790191 1.135106 -0.049735 7 6 0 2.585969 -0.013170 0.204329 8 1 0 2.865768 -0.043314 1.261496 9 1 0 3.485158 0.005628 -0.437034 10 6 0 -0.836478 0.751008 1.446334 11 1 0 -0.417030 1.331061 2.264169 12 6 0 -1.137456 1.370228 0.245813 13 1 0 -1.040975 2.452955 0.176034 14 6 0 -0.773310 -0.658726 1.482335 15 1 0 -0.289827 -1.156134 2.319446 16 6 0 -1.063992 -1.359085 0.327769 17 1 0 -0.885841 -2.432632 0.299754 18 6 0 -2.058983 0.726634 -0.769699 19 1 0 -1.759134 1.024345 -1.784371 20 1 0 -3.070079 1.135283 -0.639399 21 6 0 -2.106279 -0.824489 -0.631833 22 1 0 -2.015121 -1.308200 -1.612577 23 1 0 -3.091970 -1.122262 -0.247281 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9566234 1.0019933 0.9304552 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 649.6062365394 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: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\E2Endo_TS631Gd_MO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999943 0.010338 -0.001351 -0.002085 Ang= 1.22 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=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490294965 A.U. after 12 cycles NFock= 12 Conv=0.54D-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 8 0.000377764 -0.000179108 -0.000726865 2 6 0.003638703 0.000549514 0.001048502 3 1 -0.000230562 0.000177105 0.000396484 4 6 0.000052435 -0.000775300 0.002022544 5 1 0.000606208 0.000005933 -0.000136662 6 8 -0.001663719 0.000604708 -0.000783473 7 6 -0.001602279 -0.000410421 -0.001708637 8 1 -0.000383275 0.000263436 -0.000303097 9 1 0.000198812 -0.000217800 0.000297456 10 6 -0.000004120 0.000007597 -0.000926334 11 1 -0.000193668 0.000059872 0.000182547 12 6 -0.000333509 0.000281341 0.000745267 13 1 0.000440489 -0.000081280 -0.000248090 14 6 0.000428150 0.000504808 0.000924628 15 1 -0.000133672 0.000051707 0.000046089 16 6 -0.000238589 -0.000570307 -0.000782146 17 1 -0.000243858 -0.000082136 0.000080820 18 6 0.000126242 -0.000948737 -0.000029884 19 1 -0.000397467 -0.000108501 -0.000117091 20 1 -0.000167680 -0.000327407 0.000553554 21 6 -0.000488497 0.000837455 -0.000054639 22 1 0.000357250 0.000138339 -0.000164289 23 1 -0.000145158 0.000219184 -0.000316684 ------------------------------------------------------------------- Cartesian Forces: Max 0.003638703 RMS 0.000739217 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002681962 RMS 0.000385673 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 --- -0.03891 0.00061 0.00265 0.00406 0.00478 Eigenvalues --- 0.01344 0.01447 0.01500 0.01605 0.02305 Eigenvalues --- 0.02372 0.02528 0.02840 0.03216 0.03502 Eigenvalues --- 0.03604 0.04078 0.04362 0.04644 0.05186 Eigenvalues --- 0.05188 0.05473 0.07195 0.07205 0.07503 Eigenvalues --- 0.07548 0.07945 0.08523 0.09178 0.09435 Eigenvalues --- 0.09568 0.10145 0.10658 0.10960 0.11797 Eigenvalues --- 0.11861 0.12622 0.14545 0.18530 0.18974 Eigenvalues --- 0.23081 0.25500 0.25756 0.25824 0.28627 Eigenvalues --- 0.29108 0.29881 0.30408 0.31506 0.31908 Eigenvalues --- 0.31957 0.32753 0.33972 0.35269 0.35271 Eigenvalues --- 0.35972 0.36064 0.37386 0.38791 0.39108 Eigenvalues --- 0.41505 0.41566 0.43835 Eigenvectors required to have negative eigenvalues: R6 R8 D11 D7 D2 1 0.56251 0.56145 -0.17469 0.17423 0.15642 D16 R4 D45 D61 D9 1 -0.15633 -0.12357 -0.11932 0.11577 0.11339 RFO step: Lambda0=7.311060946D-07 Lambda=-4.46091350D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03920544 RMS(Int)= 0.00097976 Iteration 2 RMS(Cart)= 0.00121688 RMS(Int)= 0.00025941 Iteration 3 RMS(Cart)= 0.00000063 RMS(Int)= 0.00025941 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63639 -0.00136 0.00000 -0.00152 -0.00153 2.63486 R2 2.68625 -0.00082 0.00000 -0.00328 -0.00318 2.68308 R3 2.04398 -0.00011 0.00000 -0.00073 -0.00073 2.04325 R4 2.61277 0.00097 0.00000 0.00209 0.00192 2.61469 R5 2.63943 -0.00268 0.00000 -0.00983 -0.00988 2.62955 R6 4.34495 0.00039 0.00000 0.02390 0.02386 4.36881 R7 2.04324 -0.00009 0.00000 0.00066 0.00066 2.04389 R8 4.34260 0.00037 0.00000 -0.01695 -0.01696 4.32564 R9 2.68338 -0.00015 0.00000 0.00197 0.00205 2.68542 R10 2.06733 -0.00041 0.00000 -0.00083 -0.00083 2.06650 R11 2.08748 -0.00003 0.00000 -0.00018 -0.00018 2.08730 R12 2.05386 0.00009 0.00000 0.00049 0.00049 2.05435 R13 2.61526 -0.00053 0.00000 -0.00260 -0.00263 2.61262 R14 2.66755 -0.00005 0.00000 -0.00023 -0.00032 2.66723 R15 2.05839 -0.00003 0.00000 -0.00054 -0.00054 2.05786 R16 2.86260 0.00034 0.00000 -0.00054 -0.00049 2.86211 R17 2.05444 -0.00005 0.00000 -0.00025 -0.00025 2.05419 R18 2.61030 0.00093 0.00000 0.00395 0.00390 2.61420 R19 2.05714 0.00004 0.00000 0.00050 0.00050 2.05763 R20 2.86154 0.00035 0.00000 0.00123 0.00131 2.86285 R21 2.07707 -0.00002 0.00000 -0.00099 -0.00099 2.07607 R22 2.07551 0.00012 0.00000 0.00078 0.00078 2.07628 R23 2.94411 -0.00113 0.00000 -0.00193 -0.00177 2.94234 R24 2.07366 0.00011 0.00000 0.00128 0.00128 2.07495 R25 2.07710 -0.00005 0.00000 -0.00075 -0.00075 2.07635 A1 1.84679 -0.00112 0.00000 0.00046 0.00038 1.84717 A2 2.22012 -0.00001 0.00000 0.00437 0.00408 2.22420 A3 2.03400 -0.00037 0.00000 0.00099 0.00088 2.03488 A4 1.54124 -0.00009 0.00000 -0.00541 -0.00518 1.53606 A5 1.89495 0.00053 0.00000 0.00640 0.00656 1.90151 A6 1.86894 -0.00021 0.00000 -0.00569 -0.00613 1.86280 A7 1.80273 -0.00002 0.00000 -0.01138 -0.01115 1.79158 A8 1.90471 0.00015 0.00000 -0.00370 -0.00370 1.90101 A9 2.03502 -0.00026 0.00000 -0.00388 -0.00404 2.03098 A10 1.75354 0.00039 0.00000 0.02241 0.02262 1.77616 A11 2.22462 -0.00009 0.00000 -0.00681 -0.00709 2.21753 A12 1.86626 -0.00005 0.00000 0.00793 0.00749 1.87375 A13 1.55809 0.00004 0.00000 -0.00046 -0.00022 1.55787 A14 1.85014 -0.00098 0.00000 -0.00328 -0.00345 1.84669 A15 1.86833 0.00134 0.00000 0.00393 0.00393 1.87227 A16 1.91324 -0.00044 0.00000 0.00044 0.00042 1.91366 A17 1.91697 -0.00017 0.00000 0.00097 0.00099 1.91796 A18 1.91613 -0.00076 0.00000 -0.00538 -0.00541 1.91072 A19 1.91616 0.00009 0.00000 0.00190 0.00191 1.91807 A20 1.93194 -0.00002 0.00000 -0.00169 -0.00169 1.93025 A21 2.09196 -0.00007 0.00000 0.00266 0.00277 2.09473 A22 2.09039 -0.00010 0.00000 -0.00062 -0.00049 2.08990 A23 2.06996 0.00022 0.00000 0.00134 0.00100 2.07097 A24 1.68922 0.00001 0.00000 0.00085 0.00111 1.69032 A25 1.75361 -0.00025 0.00000 -0.01167 -0.01156 1.74205 A26 1.61978 0.00025 0.00000 0.01383 0.01343 1.63321 A27 2.07266 0.00009 0.00000 0.00416 0.00411 2.07677 A28 2.12203 -0.00019 0.00000 -0.00897 -0.00934 2.11269 A29 2.01890 0.00009 0.00000 0.00337 0.00382 2.02272 A30 2.09031 0.00008 0.00000 0.00000 0.00016 2.09047 A31 2.06646 -0.00024 0.00000 0.00079 0.00047 2.06693 A32 2.10042 0.00018 0.00000 -0.00198 -0.00182 2.09859 A33 1.70325 -0.00015 0.00000 0.00099 0.00122 1.70447 A34 1.72250 0.00001 0.00000 0.00861 0.00867 1.73117 A35 1.66804 0.00025 0.00000 -0.01121 -0.01152 1.65652 A36 2.07955 0.00014 0.00000 -0.00224 -0.00226 2.07729 A37 2.08924 -0.00019 0.00000 0.00920 0.00880 2.09805 A38 2.03141 0.00000 0.00000 -0.00625 -0.00582 2.02559 A39 1.91541 0.00006 0.00000 0.00478 0.00520 1.92061 A40 1.89908 -0.00008 0.00000 -0.00954 -0.00908 1.89000 A41 1.96291 0.00038 0.00000 0.00705 0.00563 1.96855 A42 1.83370 0.00015 0.00000 0.00327 0.00306 1.83676 A43 1.93868 -0.00028 0.00000 -0.00202 -0.00167 1.93702 A44 1.90921 -0.00025 0.00000 -0.00411 -0.00365 1.90556 A45 1.96782 -0.00002 0.00000 0.00287 0.00146 1.96928 A46 1.93219 0.00005 0.00000 -0.00683 -0.00634 1.92585 A47 1.87539 0.00018 0.00000 0.00636 0.00673 1.88212 A48 1.93613 -0.00005 0.00000 -0.00050 -0.00012 1.93601 A49 1.90488 -0.00020 0.00000 -0.00069 -0.00027 1.90461 A50 1.84187 0.00006 0.00000 -0.00113 -0.00133 1.84054 D1 -0.18206 0.00016 0.00000 0.00614 0.00609 -0.17597 D2 2.49423 -0.00020 0.00000 -0.02169 -0.02173 2.47250 D3 -2.14000 -0.00001 0.00000 -0.01151 -0.01126 -2.15126 D4 0.30935 0.00018 0.00000 -0.00951 -0.00945 0.29990 D5 2.38675 -0.00019 0.00000 -0.01343 -0.01341 2.37334 D6 -1.77013 -0.00062 0.00000 -0.01461 -0.01460 -1.78474 D7 2.56388 -0.00008 0.00000 0.02268 0.02281 2.58669 D8 -0.04781 0.00038 0.00000 0.05323 0.05322 0.00542 D9 -1.83683 0.00041 0.00000 0.05037 0.05061 -1.78622 D10 -0.01700 -0.00027 0.00000 -0.00015 -0.00015 -0.01715 D11 -2.62869 0.00019 0.00000 0.03040 0.03027 -2.59842 D12 1.86547 0.00022 0.00000 0.02754 0.02766 1.89313 D13 -1.95279 -0.00039 0.00000 0.01273 0.01262 -1.94017 D14 1.71871 0.00008 0.00000 0.04327 0.04304 1.76175 D15 -0.07032 0.00010 0.00000 0.04041 0.04043 -0.02989 D16 -2.43899 -0.00006 0.00000 -0.02765 -0.02759 -2.46658 D17 0.20940 0.00020 0.00000 -0.00659 -0.00654 0.20286 D18 2.18928 0.00016 0.00000 -0.01577 -0.01608 2.17320 D19 -2.98109 0.00004 0.00000 -0.03408 -0.03411 -3.01520 D20 -0.86968 0.00008 0.00000 -0.03239 -0.03236 -0.90204 D21 1.16809 0.00019 0.00000 -0.02746 -0.02713 1.14096 D22 1.05778 0.00012 0.00000 -0.03556 -0.03533 1.02244 D23 -3.11400 0.00016 0.00000 -0.03388 -0.03358 3.13560 D24 -1.07623 0.00028 0.00000 -0.02894 -0.02835 -1.10458 D25 -0.94091 -0.00037 0.00000 -0.03539 -0.03536 -0.97627 D26 1.17049 -0.00033 0.00000 -0.03371 -0.03361 1.13689 D27 -3.07492 -0.00022 0.00000 -0.02877 -0.02838 -3.10329 D28 1.04962 0.00026 0.00000 -0.02525 -0.02520 1.02443 D29 -1.06507 0.00015 0.00000 -0.02531 -0.02535 -1.09042 D30 -3.12143 0.00009 0.00000 -0.01800 -0.01838 -3.13981 D31 -0.93776 -0.00005 0.00000 -0.03315 -0.03339 -0.97115 D32 -3.05245 -0.00016 0.00000 -0.03321 -0.03354 -3.08599 D33 1.17437 -0.00022 0.00000 -0.02590 -0.02656 1.14781 D34 3.09054 0.00004 0.00000 -0.02752 -0.02744 3.06310 D35 0.97585 -0.00007 0.00000 -0.02758 -0.02759 0.94826 D36 -1.08051 -0.00013 0.00000 -0.02027 -0.02062 -1.10113 D37 -0.32028 -0.00039 0.00000 0.01008 0.01002 -0.31026 D38 -2.39581 -0.00022 0.00000 0.01023 0.01022 -2.38559 D39 1.75973 0.00024 0.00000 0.01459 0.01458 1.77431 D40 1.74202 -0.00007 0.00000 0.00299 0.00321 1.74523 D41 -0.10645 0.00019 0.00000 0.01502 0.01498 -0.09147 D42 -2.83896 0.00018 0.00000 0.01820 0.01795 -2.82101 D43 -1.13471 -0.00027 0.00000 -0.01111 -0.01094 -1.14564 D44 -2.98318 -0.00001 0.00000 0.00092 0.00084 -2.98234 D45 0.56750 -0.00001 0.00000 0.00409 0.00381 0.57130 D46 -0.01884 -0.00004 0.00000 0.01077 0.01077 -0.00806 D47 -2.91838 -0.00015 0.00000 0.01648 0.01644 -2.90194 D48 2.85814 0.00016 0.00000 0.02537 0.02538 2.88352 D49 -0.04141 0.00005 0.00000 0.03108 0.03105 -0.01036 D50 -0.85623 0.00003 0.00000 -0.06844 -0.06842 -0.92465 D51 -2.85381 -0.00014 0.00000 -0.06966 -0.06984 -2.92366 D52 1.31128 -0.00001 0.00000 -0.06246 -0.06261 1.24867 D53 -2.59683 -0.00010 0.00000 -0.07679 -0.07663 -2.67347 D54 1.68877 -0.00027 0.00000 -0.07801 -0.07805 1.61072 D55 -0.42933 -0.00014 0.00000 -0.07082 -0.07082 -0.50015 D56 0.94204 -0.00011 0.00000 -0.07400 -0.07394 0.86811 D57 -1.05554 -0.00027 0.00000 -0.07522 -0.07535 -1.13089 D58 3.10955 -0.00015 0.00000 -0.06802 -0.06812 3.04143 D59 1.17149 0.00014 0.00000 -0.01135 -0.01147 1.16002 D60 2.99381 0.00010 0.00000 -0.00122 -0.00114 2.99267 D61 -0.58922 -0.00003 0.00000 -0.00101 -0.00078 -0.58999 D62 -1.72660 0.00004 0.00000 -0.00589 -0.00606 -1.73266 D63 0.09571 0.00000 0.00000 0.00424 0.00427 0.09998 D64 2.79587 -0.00012 0.00000 0.00445 0.00463 2.80051 D65 -1.11271 -0.00002 0.00000 -0.06400 -0.06387 -1.17658 D66 1.06780 -0.00006 0.00000 -0.06781 -0.06783 0.99997 D67 3.07084 0.00013 0.00000 -0.06914 -0.06897 3.00187 D68 0.66804 -0.00008 0.00000 -0.06758 -0.06754 0.60050 D69 2.84856 -0.00012 0.00000 -0.07138 -0.07150 2.77705 D70 -1.43160 0.00007 0.00000 -0.07272 -0.07264 -1.50424 D71 -2.90318 -0.00017 0.00000 -0.06653 -0.06645 -2.96963 D72 -0.72267 -0.00021 0.00000 -0.07033 -0.07042 -0.79309 D73 1.28037 -0.00002 0.00000 -0.07167 -0.07156 1.20881 D74 -0.16007 0.00009 0.00000 0.09468 0.09476 -0.06531 D75 -2.33843 0.00008 0.00000 0.10195 0.10213 -2.23630 D76 1.92255 0.00016 0.00000 0.10402 0.10398 2.02653 D77 1.99451 0.00024 0.00000 0.10461 0.10449 2.09900 D78 -0.18385 0.00023 0.00000 0.11187 0.11186 -0.07199 D79 -2.20606 0.00031 0.00000 0.11394 0.11371 -2.09235 D80 -2.27237 0.00011 0.00000 0.10498 0.10509 -2.16728 D81 1.83246 0.00011 0.00000 0.11224 0.11246 1.94492 D82 -0.18975 0.00019 0.00000 0.11431 0.11431 -0.07544 Item Value Threshold Converged? Maximum Force 0.002682 0.000450 NO RMS Force 0.000386 0.000300 NO Maximum Displacement 0.192891 0.001800 NO RMS Displacement 0.039166 0.001200 NO Predicted change in Energy=-2.735351D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.776232 -1.152139 -0.118770 2 6 0 0.723340 0.705965 -0.859362 3 1 0 0.401727 1.379140 -1.641973 4 6 0 0.710194 -0.677424 -0.881856 5 1 0 0.378699 -1.312961 -1.691808 6 8 0 1.782282 1.134911 -0.065062 7 6 0 2.578112 -0.017757 0.174600 8 1 0 2.878095 -0.041558 1.225923 9 1 0 3.465818 -0.004948 -0.482552 10 6 0 -0.796906 0.709300 1.529627 11 1 0 -0.342170 1.254808 2.352704 12 6 0 -1.125350 1.369355 0.360068 13 1 0 -1.001666 2.450184 0.311427 14 6 0 -0.772109 -0.701917 1.526384 15 1 0 -0.291992 -1.235256 2.342882 16 6 0 -1.090369 -1.363448 0.353862 17 1 0 -0.939861 -2.440368 0.297393 18 6 0 -2.107969 0.771077 -0.625030 19 1 0 -1.897483 1.140294 -1.638104 20 1 0 -3.111342 1.147747 -0.383054 21 6 0 -2.123935 -0.785490 -0.591015 22 1 0 -1.994325 -1.201117 -1.599028 23 1 0 -3.113343 -1.128179 -0.257992 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.260444 0.000000 3 H 3.258341 1.081240 0.000000 4 C 1.394307 1.383634 2.214133 0.000000 5 H 2.110311 2.210838 2.692660 1.081581 0.000000 6 O 2.287689 1.391498 2.110031 2.258559 3.257058 7 C 1.419823 2.243441 3.160365 2.245078 3.162032 8 H 2.062933 3.090335 4.046679 3.089799 4.046801 9 H 2.074388 2.858071 3.556488 2.864460 3.564197 10 C 3.578157 2.831683 3.456075 3.163796 3.981109 11 H 4.048358 3.428398 4.065254 3.911952 4.844705 12 C 3.873809 2.311872 2.517982 3.016770 3.696915 13 H 4.569302 2.718216 2.632949 3.759830 4.481029 14 C 3.066476 3.148061 3.968271 2.827975 3.471959 15 H 3.216239 3.879898 4.816159 3.422644 4.090794 16 C 2.912977 3.007312 3.705603 2.289029 2.519023 17 H 3.034780 3.742156 4.488835 2.687244 2.639426 18 C 4.363723 2.841736 2.775336 3.179018 3.415370 19 H 4.589097 2.768356 2.311586 3.267413 3.346991 20 H 5.408115 3.889322 3.738994 4.264292 4.466353 21 C 3.945726 3.225434 3.488424 2.851062 2.784448 22 H 4.051008 3.401437 3.521453 2.846579 2.377470 23 H 4.891616 4.294865 4.534067 3.900234 3.779462 6 7 8 9 10 6 O 0.000000 7 C 1.421066 0.000000 8 H 2.061923 1.093544 0.000000 9 H 2.075541 1.104552 1.807110 0.000000 10 C 3.062089 3.708835 3.763197 4.767581 0.000000 11 H 3.220756 3.858964 3.649699 4.911867 1.087115 12 C 2.947885 3.959054 4.332199 4.865958 1.382540 13 H 3.101944 4.350203 4.700812 5.159118 2.134624 14 C 3.525841 3.676870 3.721604 4.741479 1.411439 15 H 3.964657 3.797532 3.566787 4.859823 2.167399 16 C 3.830068 3.911620 4.272773 4.827417 2.401006 17 H 4.508222 4.273201 4.603612 5.094074 3.385151 18 C 3.947150 4.818819 5.380264 5.629353 2.522945 19 H 4.001895 4.965674 5.692589 5.604630 3.381057 20 H 4.903962 5.834318 6.314793 6.678147 3.034337 21 C 4.384416 4.825435 5.373547 5.645029 2.914194 22 H 4.698175 5.045124 5.750252 5.700044 3.856422 23 H 5.396846 5.814880 6.267382 6.678131 3.455111 11 12 13 14 15 11 H 0.000000 12 C 2.144082 0.000000 13 H 2.455743 1.088970 0.000000 14 C 2.167123 2.403173 3.385936 0.000000 15 H 2.490589 3.377874 4.267660 1.087029 0.000000 16 C 3.377933 2.733034 3.814900 1.383373 2.147100 17 H 4.270346 3.814751 4.890963 2.135596 2.460905 18 C 3.495560 1.514561 2.218166 2.929645 4.016422 19 H 4.284701 2.154380 2.513756 3.830691 4.906026 20 H 3.894117 2.132019 2.574758 3.541077 4.588918 21 C 4.000373 2.558337 3.541677 2.513523 3.487988 22 H 4.937344 3.346715 4.238774 3.392818 4.293921 23 H 4.491521 3.251429 4.193817 2.974404 3.838754 16 17 18 19 20 16 C 0.000000 17 H 1.088852 0.000000 18 C 2.559284 3.539593 0.000000 19 H 3.299710 4.181427 1.098610 0.000000 20 H 3.306581 4.248872 1.098722 1.746041 0.000000 21 C 1.514955 2.220343 1.557020 2.203706 2.180739 22 H 2.158070 2.498810 2.202529 2.343738 2.871146 23 H 2.126533 2.598907 2.180061 2.920444 2.279360 21 22 23 21 C 0.000000 22 H 1.098014 0.000000 23 H 1.098757 1.748113 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 8 0 1.799139 -1.144619 -0.087861 2 6 0 0.758336 0.693794 -0.891960 3 1 0 0.455288 1.350551 -1.695646 4 6 0 0.752358 -0.689824 -0.888800 5 1 0 0.446376 -1.342094 -1.695482 6 8 0 1.792888 1.143036 -0.077007 7 6 0 2.587234 -0.000770 0.206102 8 1 0 2.858165 -0.003375 1.265548 9 1 0 3.492687 0.004430 -0.426483 10 6 0 -0.827333 0.733732 1.453779 11 1 0 -0.398096 1.296881 2.278665 12 6 0 -1.126456 1.370116 0.263419 13 1 0 -1.006588 2.450484 0.197893 14 6 0 -0.795783 -0.677151 1.477747 15 1 0 -0.335891 -1.192635 2.317037 16 6 0 -1.078395 -1.362106 0.309549 17 1 0 -0.921293 -2.439088 0.277499 18 6 0 -2.078643 0.748415 -0.736942 19 1 0 -1.841996 1.099762 -1.750598 20 1 0 -3.090088 1.124266 -0.529809 21 6 0 -2.088183 -0.807309 -0.674126 22 1 0 -1.928808 -1.240987 -1.670197 23 1 0 -3.084782 -1.148909 -0.362090 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9546138 0.9995937 0.9277960 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 649.2489085382 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: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\E2Endo_TS631Gd_MO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.003692 0.000840 0.000313 Ang= -0.44 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490555360 A.U. after 11 cycles NFock= 11 Conv=0.63D-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 8 -0.000163267 -0.000115169 0.000001671 2 6 -0.000278530 -0.000088017 0.000068295 3 1 -0.000015925 -0.000015248 -0.000014998 4 6 0.000157160 0.000041760 0.000002154 5 1 0.000023727 -0.000024365 0.000009787 6 8 0.000286763 0.000001594 -0.000083901 7 6 -0.000036558 0.000144699 0.000010281 8 1 -0.000001571 -0.000041841 -0.000003110 9 1 -0.000000433 0.000049362 0.000007934 10 6 -0.000051912 -0.000034585 0.000099065 11 1 -0.000017701 -0.000003742 0.000003698 12 6 0.000072458 -0.000116668 -0.000083517 13 1 0.000029369 -0.000002153 -0.000009637 14 6 0.000014415 0.000013641 -0.000150378 15 1 -0.000017358 -0.000004568 0.000012538 16 6 -0.000018954 0.000154048 0.000130640 17 1 -0.000028622 -0.000002345 0.000002331 18 6 -0.000018051 0.000178668 -0.000023027 19 1 -0.000090385 0.000088866 -0.000006322 20 1 0.000032737 0.000000451 0.000060946 21 6 0.000029415 -0.000135752 0.000064379 22 1 0.000100818 0.000012431 0.000013779 23 1 -0.000007595 -0.000101068 -0.000112608 ------------------------------------------------------------------- Cartesian Forces: Max 0.000286763 RMS 0.000084367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000150832 RMS 0.000037100 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 5 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03894 0.00049 0.00122 0.00288 0.00434 Eigenvalues --- 0.01344 0.01448 0.01500 0.01605 0.02304 Eigenvalues --- 0.02373 0.02528 0.02840 0.03215 0.03504 Eigenvalues --- 0.03607 0.04080 0.04363 0.04645 0.05187 Eigenvalues --- 0.05189 0.05474 0.07199 0.07201 0.07503 Eigenvalues --- 0.07547 0.07942 0.08524 0.09186 0.09438 Eigenvalues --- 0.09571 0.10102 0.10657 0.10959 0.11803 Eigenvalues --- 0.11867 0.12628 0.14562 0.18587 0.18975 Eigenvalues --- 0.23105 0.25516 0.25754 0.25881 0.28656 Eigenvalues --- 0.29142 0.29884 0.30412 0.31510 0.31910 Eigenvalues --- 0.31957 0.32742 0.33966 0.35269 0.35271 Eigenvalues --- 0.35973 0.36063 0.37366 0.38792 0.39104 Eigenvalues --- 0.41533 0.41574 0.43840 Eigenvectors required to have negative eigenvalues: R6 R8 D11 D7 D2 1 0.56190 0.56179 -0.17491 0.17470 0.15523 D16 R4 D45 D61 D55 1 -0.15400 -0.12374 -0.11852 0.11665 0.11326 RFO step: Lambda0=2.331880801D-08 Lambda=-7.52082807D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02955833 RMS(Int)= 0.00050862 Iteration 2 RMS(Cart)= 0.00063053 RMS(Int)= 0.00014755 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00014755 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63486 -0.00007 0.00000 -0.00564 -0.00568 2.62918 R2 2.68308 0.00009 0.00000 0.00351 0.00358 2.68665 R3 2.04325 0.00001 0.00000 0.00072 0.00072 2.04397 R4 2.61469 -0.00002 0.00000 -0.00071 -0.00085 2.61384 R5 2.62955 0.00013 0.00000 0.00588 0.00586 2.63541 R6 4.36881 -0.00001 0.00000 -0.03974 -0.03974 4.32906 R7 2.04389 0.00000 0.00000 -0.00074 -0.00074 2.04316 R8 4.32564 -0.00002 0.00000 0.04442 0.04438 4.37002 R9 2.68542 -0.00011 0.00000 -0.00343 -0.00335 2.68208 R10 2.06650 0.00000 0.00000 -0.00017 -0.00017 2.06632 R11 2.08730 0.00000 0.00000 0.00007 0.00007 2.08737 R12 2.05435 -0.00001 0.00000 -0.00022 -0.00022 2.05413 R13 2.61262 0.00004 0.00000 0.00131 0.00138 2.61400 R14 2.66723 -0.00005 0.00000 -0.00024 -0.00010 2.66713 R15 2.05786 0.00000 0.00000 0.00005 0.00005 2.05791 R16 2.86211 -0.00004 0.00000 0.00059 0.00057 2.86267 R17 2.05419 0.00000 0.00000 0.00021 0.00021 2.05440 R18 2.61420 -0.00011 0.00000 -0.00310 -0.00303 2.61116 R19 2.05763 0.00000 0.00000 0.00009 0.00009 2.05772 R20 2.86285 -0.00007 0.00000 -0.00140 -0.00145 2.86140 R21 2.07607 0.00002 0.00000 -0.00048 -0.00048 2.07559 R22 2.07628 -0.00002 0.00000 -0.00025 -0.00025 2.07604 R23 2.94234 0.00015 0.00000 0.00249 0.00239 2.94474 R24 2.07495 -0.00001 0.00000 0.00060 0.00060 2.07555 R25 2.07635 0.00000 0.00000 0.00011 0.00011 2.07646 A1 1.84717 -0.00002 0.00000 -0.00245 -0.00262 1.84455 A2 2.22420 0.00001 0.00000 -0.00651 -0.00669 2.21750 A3 2.03488 -0.00001 0.00000 -0.00409 -0.00414 2.03074 A4 1.53606 0.00000 0.00000 0.01538 0.01554 1.55160 A5 1.90151 -0.00003 0.00000 -0.00190 -0.00198 1.89953 A6 1.86280 0.00001 0.00000 0.01122 0.01092 1.87373 A7 1.79158 0.00006 0.00000 -0.00466 -0.00444 1.78714 A8 1.90101 0.00004 0.00000 0.00254 0.00247 1.90348 A9 2.03098 -0.00004 0.00000 0.00398 0.00394 2.03492 A10 1.77616 0.00000 0.00000 0.00810 0.00830 1.78446 A11 2.21753 0.00002 0.00000 0.00734 0.00708 2.22461 A12 1.87375 -0.00002 0.00000 -0.01077 -0.01109 1.86267 A13 1.55787 -0.00001 0.00000 -0.02030 -0.02011 1.53776 A14 1.84669 -0.00001 0.00000 0.00017 0.00005 1.84674 A15 1.87227 0.00002 0.00000 0.00011 0.00009 1.87235 A16 1.91366 -0.00003 0.00000 -0.00373 -0.00374 1.90993 A17 1.91796 0.00003 0.00000 0.00034 0.00035 1.91831 A18 1.91072 0.00003 0.00000 0.00379 0.00379 1.91451 A19 1.91807 -0.00004 0.00000 -0.00051 -0.00050 1.91757 A20 1.93025 0.00000 0.00000 0.00001 0.00001 1.93026 A21 2.09473 0.00002 0.00000 0.00249 0.00257 2.09730 A22 2.08990 0.00001 0.00000 0.00073 0.00081 2.09071 A23 2.07097 -0.00003 0.00000 -0.00338 -0.00353 2.06744 A24 1.69032 0.00003 0.00000 0.01383 0.01391 1.70423 A25 1.74205 0.00000 0.00000 -0.00648 -0.00642 1.73563 A26 1.63321 -0.00002 0.00000 0.01285 0.01280 1.64602 A27 2.07677 0.00000 0.00000 -0.00075 -0.00072 2.07605 A28 2.11269 0.00003 0.00000 -0.00728 -0.00768 2.10502 A29 2.02272 -0.00003 0.00000 -0.00026 -0.00015 2.02257 A30 2.09047 -0.00001 0.00000 -0.00051 -0.00042 2.09005 A31 2.06693 0.00003 0.00000 0.00339 0.00323 2.07016 A32 2.09859 -0.00001 0.00000 -0.00232 -0.00225 2.09634 A33 1.70447 0.00005 0.00000 -0.00965 -0.00956 1.69491 A34 1.73117 -0.00002 0.00000 0.00502 0.00507 1.73625 A35 1.65652 -0.00003 0.00000 -0.01687 -0.01692 1.63960 A36 2.07729 0.00000 0.00000 0.00029 0.00030 2.07759 A37 2.09805 0.00004 0.00000 0.01072 0.01036 2.10841 A38 2.02559 -0.00003 0.00000 -0.00170 -0.00161 2.02398 A39 1.92061 -0.00001 0.00000 0.00138 0.00164 1.92225 A40 1.89000 0.00001 0.00000 -0.00425 -0.00403 1.88597 A41 1.96855 -0.00006 0.00000 0.00067 -0.00011 1.96844 A42 1.83676 -0.00003 0.00000 0.00158 0.00146 1.83822 A43 1.93702 0.00006 0.00000 -0.00020 0.00000 1.93702 A44 1.90556 0.00003 0.00000 0.00075 0.00102 1.90658 A45 1.96928 -0.00001 0.00000 0.00058 -0.00022 1.96906 A46 1.92585 -0.00002 0.00000 -0.00356 -0.00330 1.92254 A47 1.88212 -0.00001 0.00000 0.00384 0.00408 1.88620 A48 1.93601 0.00002 0.00000 0.00078 0.00099 1.93700 A49 1.90461 0.00004 0.00000 0.00142 0.00168 1.90629 A50 1.84054 -0.00002 0.00000 -0.00314 -0.00326 1.83727 D1 -0.17597 -0.00003 0.00000 -0.02608 -0.02613 -0.20210 D2 2.47250 0.00000 0.00000 -0.00065 -0.00072 2.47178 D3 -2.15126 -0.00003 0.00000 -0.01870 -0.01847 -2.16973 D4 0.29990 0.00001 0.00000 0.01420 0.01422 0.31412 D5 2.37334 0.00004 0.00000 0.01675 0.01674 2.39008 D6 -1.78474 0.00003 0.00000 0.01457 0.01457 -1.77017 D7 2.58669 0.00000 0.00000 0.00306 0.00318 2.58987 D8 0.00542 -0.00002 0.00000 -0.02440 -0.02441 -0.01899 D9 -1.78622 0.00001 0.00000 0.00841 0.00856 -1.77766 D10 -0.01715 0.00006 0.00000 0.02922 0.02923 0.01208 D11 -2.59842 0.00004 0.00000 0.00177 0.00165 -2.59678 D12 1.89313 0.00006 0.00000 0.03458 0.03461 1.92774 D13 -1.94017 0.00001 0.00000 0.03007 0.03003 -1.91014 D14 1.76175 -0.00001 0.00000 0.00261 0.00244 1.76419 D15 -0.02989 0.00001 0.00000 0.03542 0.03541 0.00552 D16 -2.46658 0.00000 0.00000 0.00447 0.00452 -2.46205 D17 0.20286 -0.00005 0.00000 -0.01943 -0.01937 0.18349 D18 2.17320 -0.00003 0.00000 -0.00971 -0.00992 2.16328 D19 -3.01520 -0.00002 0.00000 -0.03014 -0.03010 -3.04530 D20 -0.90204 -0.00001 0.00000 -0.02871 -0.02864 -0.93068 D21 1.14096 -0.00005 0.00000 -0.02709 -0.02695 1.11401 D22 1.02244 -0.00003 0.00000 -0.03091 -0.03103 0.99141 D23 3.13560 -0.00003 0.00000 -0.02948 -0.02956 3.10603 D24 -1.10458 -0.00007 0.00000 -0.02786 -0.02788 -1.13246 D25 -0.97627 -0.00003 0.00000 -0.03109 -0.03107 -1.00734 D26 1.13689 -0.00002 0.00000 -0.02966 -0.02960 1.10728 D27 -3.10329 -0.00006 0.00000 -0.02804 -0.02792 -3.13121 D28 1.02443 0.00003 0.00000 -0.02764 -0.02767 0.99676 D29 -1.09042 0.00002 0.00000 -0.02661 -0.02667 -1.11709 D30 -3.13981 0.00007 0.00000 -0.02195 -0.02208 3.12130 D31 -0.97115 -0.00001 0.00000 -0.03002 -0.02988 -1.00103 D32 -3.08599 -0.00001 0.00000 -0.02899 -0.02888 -3.11487 D33 1.14781 0.00003 0.00000 -0.02433 -0.02429 1.12352 D34 3.06310 -0.00001 0.00000 -0.02743 -0.02751 3.03559 D35 0.94826 -0.00002 0.00000 -0.02641 -0.02651 0.92175 D36 -1.10113 0.00003 0.00000 -0.02174 -0.02192 -1.12305 D37 -0.31026 0.00003 0.00000 0.00317 0.00314 -0.30712 D38 -2.38559 0.00004 0.00000 0.00548 0.00547 -2.38012 D39 1.77431 0.00005 0.00000 0.00335 0.00334 1.77765 D40 1.74523 0.00002 0.00000 -0.00767 -0.00756 1.73767 D41 -0.09147 0.00000 0.00000 -0.00824 -0.00826 -0.09973 D42 -2.82101 0.00002 0.00000 0.01471 0.01460 -2.80641 D43 -1.14564 0.00003 0.00000 -0.00705 -0.00697 -1.15262 D44 -2.98234 0.00000 0.00000 -0.00763 -0.00768 -2.99002 D45 0.57130 0.00003 0.00000 0.01532 0.01518 0.58649 D46 -0.00806 0.00001 0.00000 0.00875 0.00876 0.00070 D47 -2.90194 0.00001 0.00000 0.00658 0.00657 -2.89537 D48 2.88352 0.00000 0.00000 0.00840 0.00844 2.89195 D49 -0.01036 0.00000 0.00000 0.00623 0.00625 -0.00411 D50 -0.92465 -0.00003 0.00000 -0.03714 -0.03717 -0.96183 D51 -2.92366 0.00000 0.00000 -0.03741 -0.03755 -2.96121 D52 1.24867 0.00000 0.00000 -0.03586 -0.03600 1.21267 D53 -2.67347 -0.00006 0.00000 -0.06022 -0.06011 -2.73358 D54 1.61072 -0.00003 0.00000 -0.06048 -0.06049 1.55023 D55 -0.50015 -0.00003 0.00000 -0.05893 -0.05893 -0.55908 D56 0.86811 -0.00004 0.00000 -0.03790 -0.03786 0.83025 D57 -1.13089 -0.00001 0.00000 -0.03816 -0.03824 -1.16913 D58 3.04143 -0.00002 0.00000 -0.03661 -0.03668 3.00475 D59 1.16002 -0.00001 0.00000 -0.00873 -0.00883 1.15119 D60 2.99267 0.00000 0.00000 -0.00862 -0.00860 2.98407 D61 -0.58999 -0.00001 0.00000 0.01456 0.01472 -0.57527 D62 -1.73266 -0.00001 0.00000 -0.01118 -0.01130 -1.74396 D63 0.09998 -0.00001 0.00000 -0.01108 -0.01106 0.08892 D64 2.80051 -0.00001 0.00000 0.01210 0.01225 2.81276 D65 -1.17658 -0.00006 0.00000 -0.03943 -0.03925 -1.21583 D66 0.99997 -0.00005 0.00000 -0.04071 -0.04065 0.95932 D67 3.00187 -0.00009 0.00000 -0.04418 -0.04400 2.95786 D68 0.60050 -0.00002 0.00000 -0.05887 -0.05890 0.54160 D69 2.77705 -0.00001 0.00000 -0.06015 -0.06030 2.71675 D70 -1.50424 -0.00005 0.00000 -0.06362 -0.06365 -1.56789 D71 -2.96963 -0.00001 0.00000 -0.03599 -0.03592 -3.00556 D72 -0.79309 -0.00001 0.00000 -0.03727 -0.03732 -0.83040 D73 1.20881 -0.00004 0.00000 -0.04074 -0.04067 1.16814 D74 -0.06531 0.00004 0.00000 0.07499 0.07497 0.00966 D75 -2.23630 0.00005 0.00000 0.07864 0.07873 -2.15757 D76 2.02653 0.00004 0.00000 0.08117 0.08113 2.10766 D77 2.09900 0.00002 0.00000 0.07715 0.07705 2.17605 D78 -0.07199 0.00004 0.00000 0.08081 0.08081 0.00882 D79 -2.09235 0.00003 0.00000 0.08334 0.08321 -2.00914 D80 -2.16728 0.00004 0.00000 0.07940 0.07943 -2.08785 D81 1.94492 0.00006 0.00000 0.08306 0.08319 2.02811 D82 -0.07544 0.00005 0.00000 0.08559 0.08559 0.01015 Item Value Threshold Converged? Maximum Force 0.000151 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.140897 0.001800 NO RMS Displacement 0.029555 0.001200 NO Predicted change in Energy=-4.237307D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.781188 -1.140240 -0.087003 2 6 0 0.712925 0.691446 -0.867788 3 1 0 0.387009 1.341748 -1.668283 4 6 0 0.721196 -0.691713 -0.868641 5 1 0 0.389914 -1.350822 -1.659087 6 8 0 1.780856 1.147603 -0.095552 7 6 0 2.581900 0.006275 0.169198 8 1 0 2.890054 0.007691 1.218330 9 1 0 3.464478 0.004800 -0.495011 10 6 0 -0.786605 0.702860 1.531348 11 1 0 -0.320070 1.241107 2.352445 12 6 0 -1.102299 1.363247 0.357612 13 1 0 -0.963348 2.442111 0.306043 14 6 0 -0.791684 -0.708515 1.531163 15 1 0 -0.329367 -1.249762 2.352863 16 6 0 -1.116122 -1.368886 0.361577 17 1 0 -0.979665 -2.447900 0.308543 18 6 0 -2.113537 0.779802 -0.607682 19 1 0 -1.943135 1.174753 -1.618307 20 1 0 -3.109278 1.142634 -0.318280 21 6 0 -2.115680 -0.778482 -0.610571 22 1 0 -1.937446 -1.170140 -1.621100 23 1 0 -3.115603 -1.139395 -0.332552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.259620 0.000000 3 H 3.256447 1.081622 0.000000 4 C 1.391301 1.383184 2.210446 0.000000 5 H 2.109842 2.213899 2.692588 1.081192 0.000000 6 O 2.287859 1.394599 2.110447 2.259122 3.259063 7 C 1.421716 2.244520 3.158699 2.241991 3.160561 8 H 2.061849 3.091811 4.046909 3.090074 4.046700 9 H 2.076308 2.860331 3.554549 2.854878 3.556084 10 C 3.551006 2.829235 3.467447 3.158837 3.972491 11 H 4.004624 3.426238 4.083668 3.898131 4.828515 12 C 3.844428 2.290842 2.514508 3.008603 3.695936 13 H 4.529923 2.693065 2.632913 3.746789 4.481004 14 C 3.069938 3.158909 3.978612 2.836926 3.462141 15 H 3.227907 3.902211 4.837224 3.434121 4.077170 16 C 2.940732 3.016905 3.705033 2.312517 2.520228 17 H 3.080380 3.755543 4.487435 2.713463 2.636454 18 C 4.373391 2.839779 2.773696 3.204554 3.451416 19 H 4.644854 2.802056 2.336655 3.338316 3.438504 20 H 5.402005 3.887771 3.753156 4.282553 4.501048 21 C 3.948490 3.198101 3.446387 2.849911 2.775781 22 H 4.022759 3.325274 3.422704 2.804187 2.334672 23 H 4.902944 4.277392 4.495391 3.899851 3.754070 6 7 8 9 10 6 O 0.000000 7 C 1.419294 0.000000 8 H 2.063008 1.093452 0.000000 9 H 2.073681 1.104590 1.807072 0.000000 10 C 3.071881 3.699664 3.754872 4.760791 0.000000 11 H 3.227278 3.835728 3.621109 4.894821 1.086998 12 C 2.926507 3.930674 4.303167 4.840227 1.383268 13 H 3.060668 4.303581 4.648373 5.117404 2.134854 14 C 3.565016 3.707687 3.763776 4.767507 1.411385 15 H 4.024317 3.849869 3.637722 4.906890 2.167184 16 C 3.864474 3.950119 4.321855 4.858256 2.401891 17 H 4.550979 4.327487 4.672511 5.139246 3.385235 18 C 3.945105 4.821724 5.382043 5.632724 2.518356 19 H 4.023385 5.003645 5.724356 5.645606 3.388299 20 H 4.895206 5.823956 6.296129 6.673843 3.001555 21 C 4.376990 4.826090 5.387051 5.636049 2.923804 22 H 4.639505 5.001362 5.723146 5.641751 3.843240 23 H 5.409421 5.833169 6.307848 6.680797 3.506032 11 12 13 14 15 11 H 0.000000 12 C 2.146196 0.000000 13 H 2.458450 1.088996 0.000000 14 C 2.167476 2.401229 3.384794 0.000000 15 H 2.490887 3.377316 4.268645 1.087141 0.000000 16 C 3.377768 2.732171 3.814462 1.381767 2.144387 17 H 4.268651 3.813435 4.890039 2.134384 2.457166 18 C 3.491658 1.514861 2.218355 2.921821 4.008393 19 H 4.290176 2.155641 2.503857 3.845998 4.924704 20 H 3.862919 2.129194 2.585234 3.495487 4.537231 21 C 4.010289 2.559555 3.541224 2.518905 3.492128 22 H 4.921288 3.321268 4.208456 3.385651 4.287732 23 H 4.548736 3.285261 4.226960 3.009931 3.871272 16 17 18 19 20 16 C 0.000000 17 H 1.088900 0.000000 18 C 2.559523 3.541637 0.000000 19 H 3.327760 4.214812 1.098356 0.000000 20 H 3.277592 4.221385 1.098591 1.746709 0.000000 21 C 1.514188 2.218616 1.558287 2.204638 2.182511 22 H 2.155245 2.504703 2.204608 2.344902 2.901630 23 H 2.128945 2.585617 2.182464 2.895364 2.282083 21 22 23 21 C 0.000000 22 H 1.098332 0.000000 23 H 1.098817 1.746240 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 8 0 1.794285 -1.145700 -0.084632 2 6 0 0.755120 0.695860 -0.881298 3 1 0 0.454794 1.353700 -1.685635 4 6 0 0.759006 -0.687268 -0.893183 5 1 0 0.448850 -1.338851 -1.698303 6 8 0 1.801492 1.142126 -0.074540 7 6 0 2.590823 -0.004033 0.204158 8 1 0 2.868210 -0.012121 1.261810 9 1 0 3.492412 -0.003179 -0.434009 10 6 0 -0.813788 0.693084 1.473079 11 1 0 -0.369719 1.223101 2.311798 12 6 0 -1.092965 1.363979 0.296053 13 1 0 -0.949132 2.442741 0.257355 14 6 0 -0.823356 -0.718218 1.461243 15 1 0 -0.386959 -1.267644 2.291643 16 6 0 -1.115602 -1.368034 0.277346 17 1 0 -0.981093 -2.447047 0.219523 18 6 0 -2.077436 0.791791 -0.703057 19 1 0 -1.876336 1.194284 -1.705027 20 1 0 -3.080043 1.155687 -0.439882 21 6 0 -2.084459 -0.766402 -0.718707 22 1 0 -1.878039 -1.150517 -1.726765 23 1 0 -3.093219 -1.126119 -0.472931 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533287 0.9981220 0.9267064 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 649.0522852756 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: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\E2Endo_TS631Gd_MO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999922 -0.011935 0.000840 0.003644 Ang= -1.43 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490574728 A.U. after 11 cycles NFock= 11 Conv=0.96D-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 8 0.000743016 0.000396733 -0.000049395 2 6 0.000866521 0.000133781 -0.000295583 3 1 -0.000088805 0.000026830 0.000076595 4 6 -0.000865117 -0.000154928 0.000097937 5 1 0.000056879 0.000034047 -0.000063292 6 8 -0.000708853 0.000189514 0.000086824 7 6 0.000061032 -0.000568036 0.000133668 8 1 -0.000019861 0.000145257 0.000034302 9 1 -0.000010629 -0.000158478 -0.000002966 10 6 0.000030518 0.000097567 -0.000287375 11 1 0.000038405 0.000010383 -0.000006085 12 6 -0.000148906 0.000205668 0.000240348 13 1 0.000065893 -0.000018928 -0.000028551 14 6 0.000029997 0.000037314 0.000416021 15 1 0.000025712 0.000013594 -0.000029005 16 6 0.000050713 -0.000325627 -0.000332799 17 1 -0.000075599 -0.000022727 0.000053698 18 6 0.000133374 -0.000288230 -0.000027824 19 1 -0.000022082 -0.000107533 -0.000002971 20 1 -0.000045178 -0.000065728 0.000084121 21 6 -0.000117529 0.000268090 -0.000084766 22 1 0.000013801 0.000035350 -0.000031923 23 1 -0.000013302 0.000116088 0.000019019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000866521 RMS 0.000245995 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000397723 RMS 0.000092597 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 --- -0.03894 0.00065 0.00231 0.00330 0.00538 Eigenvalues --- 0.01345 0.01450 0.01499 0.01608 0.02304 Eigenvalues --- 0.02396 0.02529 0.02847 0.03212 0.03544 Eigenvalues --- 0.03619 0.04080 0.04363 0.04645 0.05188 Eigenvalues --- 0.05189 0.05475 0.07197 0.07204 0.07504 Eigenvalues --- 0.07552 0.07948 0.08524 0.09195 0.09489 Eigenvalues --- 0.09580 0.10162 0.10658 0.10971 0.11804 Eigenvalues --- 0.11868 0.12637 0.14567 0.18598 0.18980 Eigenvalues --- 0.23101 0.25521 0.25780 0.25892 0.28662 Eigenvalues --- 0.29154 0.29884 0.30413 0.31511 0.31912 Eigenvalues --- 0.31968 0.32759 0.33978 0.35269 0.35271 Eigenvalues --- 0.35973 0.36064 0.37446 0.38792 0.39121 Eigenvalues --- 0.41545 0.41588 0.43841 Eigenvectors required to have negative eigenvalues: R8 R6 D11 D7 D16 1 0.56250 0.56196 -0.17481 0.17355 -0.15657 D2 R4 D45 D61 D55 1 0.15650 -0.12358 -0.11750 0.11741 0.11242 RFO step: Lambda0=4.221253932D-08 Lambda=-2.36303862D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00569135 RMS(Int)= 0.00002278 Iteration 2 RMS(Cart)= 0.00002592 RMS(Int)= 0.00001150 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001150 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62918 0.00038 0.00000 0.00314 0.00314 2.63232 R2 2.68665 -0.00035 0.00000 -0.00248 -0.00249 2.68417 R3 2.04397 -0.00001 0.00000 -0.00042 -0.00042 2.04355 R4 2.61384 0.00006 0.00000 0.00036 0.00036 2.61420 R5 2.63541 -0.00029 0.00000 -0.00328 -0.00327 2.63214 R6 4.32906 0.00002 0.00000 0.01953 0.01954 4.34860 R7 2.04316 0.00001 0.00000 0.00039 0.00039 2.04354 R8 4.37002 0.00001 0.00000 -0.02112 -0.02113 4.34890 R9 2.68208 0.00040 0.00000 0.00250 0.00250 2.68458 R10 2.06632 0.00003 0.00000 0.00019 0.00019 2.06651 R11 2.08737 -0.00001 0.00000 -0.00010 -0.00010 2.08728 R12 2.05413 0.00002 0.00000 0.00015 0.00015 2.05428 R13 2.61400 -0.00016 0.00000 -0.00101 -0.00101 2.61299 R14 2.66713 0.00009 0.00000 0.00009 0.00010 2.66723 R15 2.05791 -0.00001 0.00000 -0.00013 -0.00013 2.05778 R16 2.86267 0.00007 0.00000 -0.00047 -0.00047 2.86220 R17 2.05440 -0.00002 0.00000 -0.00012 -0.00012 2.05428 R18 2.61116 0.00033 0.00000 0.00185 0.00186 2.61302 R19 2.05772 0.00001 0.00000 0.00005 0.00005 2.05777 R20 2.86140 0.00013 0.00000 0.00083 0.00083 2.86223 R21 2.07559 -0.00004 0.00000 -0.00005 -0.00005 2.07554 R22 2.07604 0.00004 0.00000 0.00025 0.00025 2.07629 R23 2.94474 -0.00026 0.00000 -0.00105 -0.00105 2.94368 R24 2.07555 0.00002 0.00000 -0.00003 -0.00003 2.07552 R25 2.07646 -0.00002 0.00000 -0.00018 -0.00018 2.07628 A1 1.84455 0.00009 0.00000 0.00258 0.00255 1.84710 A2 2.21750 -0.00002 0.00000 0.00352 0.00348 2.22098 A3 2.03074 0.00002 0.00000 0.00193 0.00189 2.03263 A4 1.55160 0.00000 0.00000 -0.00615 -0.00613 1.54547 A5 1.89953 0.00010 0.00000 0.00209 0.00206 1.90159 A6 1.87373 -0.00004 0.00000 -0.00539 -0.00539 1.86833 A7 1.78714 -0.00015 0.00000 -0.00185 -0.00183 1.78531 A8 1.90348 -0.00015 0.00000 -0.00200 -0.00203 1.90145 A9 2.03492 0.00010 0.00000 -0.00232 -0.00236 2.03256 A10 1.78446 0.00007 0.00000 0.00078 0.00079 1.78525 A11 2.22461 -0.00003 0.00000 -0.00345 -0.00352 2.22110 A12 1.86267 0.00006 0.00000 0.00571 0.00570 1.86837 A13 1.53776 0.00003 0.00000 0.00787 0.00789 1.54566 A14 1.84674 0.00002 0.00000 0.00022 0.00021 1.84695 A15 1.87235 -0.00005 0.00000 0.00020 0.00018 1.87254 A16 1.90993 0.00012 0.00000 0.00250 0.00250 1.91243 A17 1.91831 -0.00012 0.00000 -0.00048 -0.00048 1.91783 A18 1.91451 -0.00008 0.00000 -0.00240 -0.00239 1.91212 A19 1.91757 0.00010 0.00000 0.00036 0.00036 1.91793 A20 1.93026 0.00002 0.00000 -0.00016 -0.00017 1.93009 A21 2.09730 -0.00005 0.00000 -0.00064 -0.00064 2.09666 A22 2.09071 -0.00003 0.00000 -0.00048 -0.00048 2.09023 A23 2.06744 0.00009 0.00000 0.00152 0.00152 2.06896 A24 1.70423 -0.00004 0.00000 -0.00548 -0.00547 1.69876 A25 1.73563 -0.00003 0.00000 0.00049 0.00049 1.73613 A26 1.64602 0.00003 0.00000 -0.00243 -0.00243 1.64359 A27 2.07605 0.00000 0.00000 0.00091 0.00090 2.07695 A28 2.10502 -0.00005 0.00000 0.00121 0.00119 2.10621 A29 2.02257 0.00007 0.00000 0.00106 0.00106 2.02363 A30 2.09005 0.00004 0.00000 0.00022 0.00022 2.09027 A31 2.07016 -0.00008 0.00000 -0.00126 -0.00126 2.06890 A32 2.09634 0.00004 0.00000 0.00039 0.00039 2.09673 A33 1.69491 -0.00009 0.00000 0.00386 0.00387 1.69877 A34 1.73625 0.00007 0.00000 -0.00006 -0.00006 1.73619 A35 1.63960 0.00004 0.00000 0.00418 0.00419 1.64379 A36 2.07759 0.00000 0.00000 -0.00057 -0.00058 2.07701 A37 2.10841 -0.00007 0.00000 -0.00239 -0.00241 2.10600 A38 2.02398 0.00006 0.00000 -0.00031 -0.00032 2.02366 A39 1.92225 0.00002 0.00000 0.00045 0.00046 1.92270 A40 1.88597 -0.00004 0.00000 0.00005 0.00005 1.88602 A41 1.96844 0.00014 0.00000 0.00069 0.00068 1.96912 A42 1.83822 0.00006 0.00000 -0.00004 -0.00005 1.83817 A43 1.93702 -0.00012 0.00000 -0.00028 -0.00028 1.93674 A44 1.90658 -0.00007 0.00000 -0.00092 -0.00092 1.90566 A45 1.96906 -0.00001 0.00000 0.00012 0.00010 1.96916 A46 1.92254 0.00003 0.00000 0.00021 0.00021 1.92275 A47 1.88620 0.00004 0.00000 -0.00031 -0.00030 1.88590 A48 1.93700 -0.00003 0.00000 -0.00033 -0.00032 1.93668 A49 1.90629 -0.00006 0.00000 -0.00060 -0.00059 1.90570 A50 1.83727 0.00003 0.00000 0.00095 0.00095 1.83822 D1 -0.20210 0.00014 0.00000 0.01438 0.01437 -0.18773 D2 2.47178 0.00000 0.00000 -0.00049 -0.00049 2.47129 D3 -2.16973 0.00009 0.00000 0.00836 0.00837 -2.16136 D4 0.31412 -0.00010 0.00000 -0.01141 -0.01141 0.30271 D5 2.39008 -0.00015 0.00000 -0.01278 -0.01279 2.37730 D6 -1.77017 -0.00013 0.00000 -0.01169 -0.01169 -1.78185 D7 2.58987 0.00000 0.00000 0.00235 0.00238 2.59225 D8 -0.01899 0.00012 0.00000 0.01883 0.01883 -0.00016 D9 -1.77766 0.00005 0.00000 0.00507 0.00509 -1.77257 D10 0.01208 -0.00019 0.00000 -0.01247 -0.01246 -0.00038 D11 -2.59678 -0.00007 0.00000 0.00401 0.00399 -2.59279 D12 1.92774 -0.00014 0.00000 -0.00974 -0.00975 1.91799 D13 -1.91014 -0.00004 0.00000 -0.00872 -0.00872 -1.91886 D14 1.76419 0.00008 0.00000 0.00775 0.00773 1.77192 D15 0.00552 0.00001 0.00000 -0.00600 -0.00600 -0.00049 D16 -2.46205 -0.00005 0.00000 -0.00882 -0.00880 -2.47086 D17 0.18349 0.00010 0.00000 0.00479 0.00480 0.18829 D18 2.16328 0.00002 0.00000 -0.00132 -0.00133 2.16196 D19 -3.04530 0.00002 0.00000 0.00562 0.00563 -3.03967 D20 -0.93068 0.00000 0.00000 0.00518 0.00519 -0.92549 D21 1.11401 0.00008 0.00000 0.00581 0.00582 1.11983 D22 0.99141 0.00005 0.00000 0.00543 0.00542 0.99683 D23 3.10603 0.00003 0.00000 0.00499 0.00498 3.11102 D24 -1.13246 0.00011 0.00000 0.00562 0.00560 -1.12686 D25 -1.00734 0.00002 0.00000 0.00598 0.00598 -1.00136 D26 1.10728 0.00000 0.00000 0.00555 0.00555 1.11283 D27 -3.13121 0.00008 0.00000 0.00618 0.00617 -3.12504 D28 0.99676 -0.00010 0.00000 0.00529 0.00529 1.00204 D29 -1.11709 -0.00009 0.00000 0.00486 0.00486 -1.11223 D30 3.12130 -0.00018 0.00000 0.00425 0.00426 3.12556 D31 -1.00103 0.00001 0.00000 0.00503 0.00505 -0.99598 D32 -3.11487 0.00002 0.00000 0.00460 0.00462 -3.11025 D33 1.12352 -0.00007 0.00000 0.00399 0.00402 1.12753 D34 3.03559 0.00002 0.00000 0.00475 0.00473 3.04032 D35 0.92175 0.00002 0.00000 0.00432 0.00430 0.92605 D36 -1.12305 -0.00006 0.00000 0.00371 0.00370 -1.11935 D37 -0.30712 -0.00002 0.00000 0.00420 0.00420 -0.30292 D38 -2.38012 -0.00009 0.00000 0.00241 0.00242 -2.37771 D39 1.77765 -0.00013 0.00000 0.00394 0.00393 1.78158 D40 1.73767 -0.00004 0.00000 0.00216 0.00217 1.73984 D41 -0.09973 0.00002 0.00000 0.00467 0.00467 -0.09506 D42 -2.80641 -0.00004 0.00000 -0.00384 -0.00384 -2.81025 D43 -1.15262 -0.00006 0.00000 0.00048 0.00048 -1.15213 D44 -2.99002 0.00000 0.00000 0.00298 0.00298 -2.98704 D45 0.58649 -0.00007 0.00000 -0.00552 -0.00553 0.58096 D46 0.00070 -0.00001 0.00000 -0.00073 -0.00073 -0.00004 D47 -2.89537 0.00001 0.00000 0.00216 0.00216 -2.89321 D48 2.89195 0.00000 0.00000 0.00092 0.00092 2.89288 D49 -0.00411 0.00003 0.00000 0.00381 0.00381 -0.00029 D50 -0.96183 0.00001 0.00000 0.00110 0.00110 -0.96073 D51 -2.96121 -0.00005 0.00000 0.00089 0.00089 -2.96032 D52 1.21267 -0.00002 0.00000 0.00158 0.00158 1.21425 D53 -2.73358 0.00005 0.00000 0.00882 0.00882 -2.72475 D54 1.55023 -0.00001 0.00000 0.00861 0.00861 1.55884 D55 -0.55908 0.00001 0.00000 0.00930 0.00930 -0.54978 D56 0.83025 0.00000 0.00000 0.00060 0.00060 0.83085 D57 -1.16913 -0.00005 0.00000 0.00039 0.00039 -1.16875 D58 3.00475 -0.00003 0.00000 0.00108 0.00108 3.00582 D59 1.15119 -0.00002 0.00000 0.00109 0.00108 1.15228 D60 2.98407 0.00001 0.00000 0.00320 0.00320 2.98727 D61 -0.57527 0.00001 0.00000 -0.00575 -0.00574 -0.58102 D62 -1.74396 0.00000 0.00000 0.00402 0.00401 -1.73995 D63 0.08892 0.00003 0.00000 0.00613 0.00613 0.09505 D64 2.81276 0.00003 0.00000 -0.00282 -0.00282 2.80994 D65 -1.21583 0.00007 0.00000 0.00290 0.00291 -1.21292 D66 0.95932 0.00005 0.00000 0.00272 0.00273 0.96205 D67 2.95786 0.00012 0.00000 0.00379 0.00380 2.96166 D68 0.54160 -0.00002 0.00000 0.00961 0.00961 0.55121 D69 2.71675 -0.00004 0.00000 0.00943 0.00942 2.72618 D70 -1.56789 0.00003 0.00000 0.01050 0.01050 -1.55739 D71 -3.00556 -0.00004 0.00000 0.00088 0.00088 -3.00467 D72 -0.83040 -0.00005 0.00000 0.00070 0.00070 -0.82971 D73 1.16814 0.00001 0.00000 0.00177 0.00177 1.16991 D74 0.00966 0.00000 0.00000 -0.01064 -0.01064 -0.00098 D75 -2.15757 -0.00002 0.00000 -0.01075 -0.01075 -2.16831 D76 2.10766 0.00000 0.00000 -0.01136 -0.01136 2.09630 D77 2.17605 0.00004 0.00000 -0.00974 -0.00974 2.16631 D78 0.00882 0.00002 0.00000 -0.00985 -0.00985 -0.00103 D79 -2.00914 0.00004 0.00000 -0.01047 -0.01047 -2.01961 D80 -2.08785 0.00000 0.00000 -0.01050 -0.01050 -2.09835 D81 2.02811 -0.00001 0.00000 -0.01062 -0.01061 2.01750 D82 0.01015 0.00001 0.00000 -0.01123 -0.01123 -0.00108 Item Value Threshold Converged? Maximum Force 0.000398 0.000450 YES RMS Force 0.000093 0.000300 YES Maximum Displacement 0.021528 0.001800 NO RMS Displacement 0.005691 0.001200 NO Predicted change in Energy=-1.185510D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.780955 -1.144082 -0.094617 2 6 0 0.716834 0.692021 -0.870309 3 1 0 0.388742 1.347027 -1.665765 4 6 0 0.716661 -0.691355 -0.870929 5 1 0 0.388308 -1.345665 -1.666845 6 8 0 1.780824 1.143936 -0.093279 7 6 0 2.579608 -0.000318 0.172768 8 1 0 2.879766 -0.000755 1.224319 9 1 0 3.467301 0.000020 -0.484505 10 6 0 -0.786279 0.705567 1.529685 11 1 0 -0.320085 1.245172 2.350189 12 6 0 -1.108216 1.366324 0.358486 13 1 0 -0.970786 2.445276 0.306139 14 6 0 -0.786017 -0.705873 1.529524 15 1 0 -0.319603 -1.245528 2.349869 16 6 0 -1.108066 -1.366424 0.358220 17 1 0 -0.970501 -2.445342 0.305542 18 6 0 -2.115188 0.778882 -0.608452 19 1 0 -1.942777 1.171576 -1.619586 20 1 0 -3.112670 1.140334 -0.322840 21 6 0 -2.115636 -0.778849 -0.608037 22 1 0 -1.944491 -1.172115 -1.619153 23 1 0 -3.113004 -1.139610 -0.321160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.259497 0.000000 3 H 3.257666 1.081401 0.000000 4 C 1.392962 1.383376 2.212306 0.000000 5 H 2.109976 2.212365 2.692692 1.081397 0.000000 6 O 2.288019 1.392866 2.109941 2.259530 3.257809 7 C 1.420401 2.244386 3.161556 2.244417 3.161634 8 H 2.062566 3.089609 4.046518 3.089663 4.046601 9 H 2.074789 2.862303 3.561928 2.862402 3.562161 10 C 3.556718 2.831872 3.464541 3.158031 3.975551 11 H 4.012478 3.428233 4.079301 3.898792 4.832269 12 C 3.854186 2.301180 2.517707 3.012587 3.700869 13 H 4.540504 2.702960 2.634933 3.751189 4.484533 14 C 3.069072 3.157826 3.975466 2.832035 3.464844 15 H 3.224615 3.898440 4.832019 3.428481 4.079847 16 C 2.932735 3.012762 3.701319 2.301337 2.518026 17 H 3.069839 3.751369 4.485048 2.703159 2.635520 18 C 4.375128 2.845428 2.776754 3.201540 3.449838 19 H 4.642627 2.804447 2.338567 3.332208 3.431136 20 H 5.405387 3.894330 3.755803 4.280100 4.499265 21 C 3.947204 3.202363 3.451094 2.845817 2.777065 22 H 4.025411 3.334429 3.433981 2.805833 2.339731 23 H 4.899201 4.280665 4.500395 3.894806 3.756662 6 7 8 9 10 6 O 0.000000 7 C 1.420618 0.000000 8 H 2.062537 1.093552 0.000000 9 H 2.075044 1.104539 1.807008 0.000000 10 C 3.068582 3.697120 3.745935 4.758960 0.000000 11 H 3.224067 3.834140 3.613719 4.891849 1.087078 12 C 2.932593 3.937290 4.303787 4.848998 1.382733 13 H 3.069915 4.313238 4.653265 5.128451 2.134877 14 C 3.555834 3.696759 3.745439 4.758709 1.411440 15 H 4.011272 3.833502 3.612794 4.891391 2.167315 16 C 3.853757 3.936950 4.303253 4.848849 2.401879 17 H 4.540018 4.312661 4.652388 5.128164 3.385364 18 C 3.946844 4.822714 5.377402 5.637923 2.518532 19 H 4.024373 5.003782 5.720060 5.650655 3.387116 20 H 4.898877 5.826555 6.293257 6.680005 3.005489 21 C 4.375441 4.822975 5.377454 5.638359 2.922420 22 H 4.644390 5.005153 5.721090 5.652329 3.844779 23 H 5.405189 5.826473 6.292757 6.680259 3.499136 11 12 13 14 15 11 H 0.000000 12 C 2.145393 0.000000 13 H 2.458008 1.088928 0.000000 14 C 2.167294 2.401904 3.385344 0.000000 15 H 2.490700 3.377763 4.268829 1.087077 0.000000 16 C 3.377764 2.732748 3.814527 1.382749 2.145450 17 H 4.268901 3.814520 4.890618 2.134928 2.458148 18 C 3.491902 1.514612 2.218784 2.922693 4.009242 19 H 4.289249 2.155733 2.505094 3.844450 4.922769 20 H 3.867118 2.129110 2.585760 3.500435 4.542789 21 C 4.008961 2.559459 3.541382 2.518408 3.491809 22 H 4.923175 3.324768 4.211932 3.387271 4.289380 23 H 4.541331 3.280366 4.223034 3.004667 3.866355 16 17 18 19 20 16 C 0.000000 17 H 1.088927 0.000000 18 C 2.559509 3.541371 0.000000 19 H 3.324139 4.211120 1.098328 0.000000 20 H 3.281176 4.223840 1.098723 1.746761 0.000000 21 C 1.514627 2.218820 1.557731 2.203921 2.181439 22 H 2.155774 2.504838 2.203870 2.343692 2.896980 23 H 2.129032 2.586118 2.181464 2.897744 2.279945 21 22 23 21 C 0.000000 22 H 1.098319 0.000000 23 H 1.098722 1.746787 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 8 0 1.797689 -1.144041 -0.082739 2 6 0 0.756179 0.691765 -0.889212 3 1 0 0.451000 1.346498 -1.693959 4 6 0 0.756068 -0.691611 -0.889384 5 1 0 0.450682 -1.346194 -1.694170 6 8 0 1.797448 1.143978 -0.082155 7 6 0 2.588315 -0.000157 0.207051 8 1 0 2.858212 -0.000239 1.266774 9 1 0 3.494481 0.000003 -0.424509 10 6 0 -0.815102 0.706033 1.466711 11 1 0 -0.372633 1.245925 2.300063 12 6 0 -1.103360 1.366395 0.286549 13 1 0 -0.964520 2.445335 0.237809 14 6 0 -0.814791 -0.705407 1.467019 15 1 0 -0.372063 -1.244775 2.300572 16 6 0 -1.103116 -1.366353 0.287183 17 1 0 -0.964064 -2.445283 0.238823 18 6 0 -2.082187 0.778595 -0.708660 19 1 0 -1.880879 1.170966 -1.714565 20 1 0 -3.087456 1.140100 -0.451871 21 6 0 -2.082598 -0.779135 -0.707748 22 1 0 -1.882530 -1.172725 -1.713414 23 1 0 -3.087766 -1.139844 -0.449455 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533682 0.9987429 0.9271809 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 649.1083939135 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: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\E2Endo_TS631Gd_MO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.004086 -0.000413 -0.001412 Ang= 0.50 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490586434 A.U. after 10 cycles NFock= 10 Conv=0.59D-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 8 -0.000082921 -0.000041211 0.000011255 2 6 0.000004598 0.000004628 -0.000020831 3 1 -0.000004847 -0.000004687 -0.000000583 4 6 0.000064956 0.000003500 0.000005674 5 1 0.000002002 0.000009068 -0.000004216 6 8 0.000014858 -0.000049126 0.000006904 7 6 -0.000002827 0.000069614 -0.000015446 8 1 -0.000011123 -0.000010586 0.000007915 9 1 0.000005666 0.000013786 0.000009033 10 6 0.000018364 0.000009548 0.000004700 11 1 0.000002490 -0.000000560 -0.000002055 12 6 -0.000012018 0.000033503 0.000002696 13 1 -0.000004172 0.000001369 0.000004437 14 6 0.000003921 -0.000017778 -0.000015426 15 1 0.000005382 0.000001042 -0.000002434 16 6 -0.000008419 -0.000017608 0.000016052 17 1 0.000000387 0.000000467 0.000004655 18 6 -0.000007146 -0.000031498 -0.000001033 19 1 0.000000252 -0.000008462 -0.000002386 20 1 -0.000000156 -0.000006922 0.000003159 21 6 0.000011969 0.000027042 -0.000011309 22 1 0.000001195 0.000006235 -0.000002720 23 1 -0.000002413 0.000008636 0.000001959 ------------------------------------------------------------------- Cartesian Forces: Max 0.000082921 RMS 0.000019899 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000045371 RMS 0.000010601 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 --- -0.03889 0.00072 0.00185 0.00309 0.00517 Eigenvalues --- 0.01345 0.01452 0.01498 0.01609 0.02306 Eigenvalues --- 0.02401 0.02528 0.02842 0.03204 0.03549 Eigenvalues --- 0.03622 0.04080 0.04362 0.04645 0.05179 Eigenvalues --- 0.05189 0.05475 0.07064 0.07201 0.07504 Eigenvalues --- 0.07506 0.07950 0.08524 0.09158 0.09494 Eigenvalues --- 0.09574 0.10165 0.10657 0.10972 0.11805 Eigenvalues --- 0.11868 0.12639 0.14567 0.18600 0.18965 Eigenvalues --- 0.23112 0.25507 0.25805 0.25892 0.28662 Eigenvalues --- 0.29173 0.29884 0.30412 0.31511 0.31913 Eigenvalues --- 0.31938 0.32767 0.33983 0.35269 0.35271 Eigenvalues --- 0.35973 0.36064 0.37479 0.38792 0.39127 Eigenvalues --- 0.41543 0.41588 0.43841 Eigenvectors required to have negative eigenvalues: R6 R8 D11 D7 D16 1 0.56376 0.56091 -0.17430 0.17425 -0.15532 D2 R4 D45 D61 D55 1 0.15505 -0.12320 -0.11792 0.11667 0.11388 RFO step: Lambda0=7.085229497D-09 Lambda=-2.18644404D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00071436 RMS(Int)= 0.00000034 Iteration 2 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63232 -0.00004 0.00000 -0.00017 -0.00017 2.63215 R2 2.68417 0.00005 0.00000 0.00033 0.00033 2.68450 R3 2.04355 0.00000 0.00000 -0.00002 -0.00002 2.04353 R4 2.61420 -0.00001 0.00000 0.00003 0.00003 2.61424 R5 2.63214 -0.00001 0.00000 -0.00007 -0.00007 2.63207 R6 4.34860 0.00000 0.00000 0.00065 0.00065 4.34925 R7 2.04354 0.00000 0.00000 0.00002 0.00002 2.04357 R8 4.34890 -0.00001 0.00000 -0.00121 -0.00121 4.34769 R9 2.68458 -0.00004 0.00000 -0.00030 -0.00030 2.68428 R10 2.06651 0.00000 0.00000 0.00002 0.00002 2.06653 R11 2.08728 0.00000 0.00000 -0.00001 -0.00001 2.08726 R12 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R13 2.61299 0.00001 0.00000 0.00004 0.00004 2.61303 R14 2.66723 0.00001 0.00000 0.00001 0.00001 2.66724 R15 2.05778 0.00000 0.00000 0.00000 0.00000 2.05777 R16 2.86220 0.00001 0.00000 0.00003 0.00003 2.86223 R17 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R18 2.61302 -0.00001 0.00000 0.00007 0.00007 2.61308 R19 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R20 2.86223 0.00001 0.00000 0.00001 0.00001 2.86224 R21 2.07554 0.00000 0.00000 0.00000 0.00000 2.07554 R22 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R23 2.94368 -0.00003 0.00000 -0.00013 -0.00013 2.94355 R24 2.07552 0.00000 0.00000 -0.00001 -0.00001 2.07551 R25 2.07628 0.00000 0.00000 0.00000 0.00000 2.07629 A1 1.84710 -0.00002 0.00000 0.00004 0.00004 1.84715 A2 2.22098 -0.00001 0.00000 0.00012 0.00012 2.22110 A3 2.03263 0.00001 0.00000 0.00002 0.00002 2.03265 A4 1.54547 0.00001 0.00000 0.00002 0.00002 1.54549 A5 1.90159 0.00000 0.00000 -0.00005 -0.00005 1.90154 A6 1.86833 0.00000 0.00000 -0.00014 -0.00014 1.86819 A7 1.78531 -0.00002 0.00000 -0.00005 -0.00005 1.78526 A8 1.90145 0.00002 0.00000 0.00013 0.00013 1.90158 A9 2.03256 0.00000 0.00000 -0.00001 -0.00001 2.03255 A10 1.78525 -0.00003 0.00000 -0.00044 -0.00044 1.78482 A11 2.22110 -0.00001 0.00000 -0.00036 -0.00036 2.22074 A12 1.86837 0.00000 0.00000 0.00019 0.00019 1.86856 A13 1.54566 0.00001 0.00000 0.00061 0.00061 1.54626 A14 1.84695 0.00000 0.00000 0.00028 0.00028 1.84723 A15 1.87254 0.00000 0.00000 0.00007 0.00007 1.87261 A16 1.91243 -0.00002 0.00000 -0.00029 -0.00029 1.91214 A17 1.91783 0.00002 0.00000 0.00015 0.00015 1.91799 A18 1.91212 0.00000 0.00000 0.00013 0.00013 1.91225 A19 1.91793 -0.00001 0.00000 -0.00001 -0.00001 1.91792 A20 1.93009 0.00000 0.00000 -0.00004 -0.00004 1.93005 A21 2.09666 0.00000 0.00000 -0.00001 -0.00001 2.09664 A22 2.09023 0.00000 0.00000 0.00001 0.00001 2.09024 A23 2.06896 0.00000 0.00000 0.00004 0.00004 2.06899 A24 1.69876 -0.00002 0.00000 -0.00038 -0.00038 1.69838 A25 1.73613 0.00001 0.00000 0.00017 0.00017 1.73629 A26 1.64359 0.00001 0.00000 -0.00006 -0.00006 1.64353 A27 2.07695 0.00000 0.00000 0.00006 0.00006 2.07701 A28 2.10621 0.00000 0.00000 0.00003 0.00003 2.10623 A29 2.02363 0.00001 0.00000 0.00004 0.00004 2.02366 A30 2.09027 0.00000 0.00000 -0.00003 -0.00003 2.09023 A31 2.06890 0.00000 0.00000 -0.00002 -0.00002 2.06888 A32 2.09673 0.00000 0.00000 0.00000 0.00000 2.09673 A33 1.69877 -0.00002 0.00000 0.00003 0.00003 1.69880 A34 1.73619 0.00000 0.00000 -0.00009 -0.00009 1.73610 A35 1.64379 0.00001 0.00000 0.00044 0.00044 1.64424 A36 2.07701 0.00000 0.00000 -0.00005 -0.00005 2.07696 A37 2.10600 0.00000 0.00000 -0.00015 -0.00015 2.10584 A38 2.02366 0.00001 0.00000 0.00005 0.00005 2.02371 A39 1.92270 0.00000 0.00000 -0.00002 -0.00002 1.92268 A40 1.88602 0.00000 0.00000 0.00004 0.00004 1.88606 A41 1.96912 0.00000 0.00000 0.00006 0.00006 1.96918 A42 1.83817 0.00000 0.00000 0.00002 0.00002 1.83819 A43 1.93674 -0.00001 0.00000 -0.00004 -0.00004 1.93669 A44 1.90566 0.00000 0.00000 -0.00006 -0.00006 1.90561 A45 1.96916 0.00001 0.00000 0.00002 0.00002 1.96918 A46 1.92275 0.00000 0.00000 0.00008 0.00008 1.92283 A47 1.88590 0.00000 0.00000 -0.00005 -0.00005 1.88585 A48 1.93668 -0.00001 0.00000 -0.00002 -0.00002 1.93666 A49 1.90570 -0.00001 0.00000 -0.00011 -0.00011 1.90559 A50 1.83822 0.00000 0.00000 0.00008 0.00008 1.83830 D1 -0.18773 0.00000 0.00000 0.00074 0.00074 -0.18699 D2 2.47129 0.00001 0.00000 0.00021 0.00021 2.47151 D3 -2.16136 0.00000 0.00000 0.00068 0.00068 -2.16068 D4 0.30271 0.00000 0.00000 -0.00127 -0.00127 0.30143 D5 2.37730 0.00000 0.00000 -0.00124 -0.00124 2.37606 D6 -1.78185 0.00000 0.00000 -0.00139 -0.00139 -1.78324 D7 2.59225 0.00002 0.00000 0.00029 0.00029 2.59254 D8 -0.00016 0.00000 0.00000 0.00074 0.00074 0.00058 D9 -1.77257 -0.00001 0.00000 -0.00007 -0.00007 -1.77263 D10 -0.00038 0.00001 0.00000 0.00011 0.00010 -0.00027 D11 -2.59279 -0.00001 0.00000 0.00056 0.00056 -2.59223 D12 1.91799 -0.00002 0.00000 -0.00025 -0.00025 1.91774 D13 -1.91886 0.00003 0.00000 0.00025 0.00025 -1.91861 D14 1.77192 0.00001 0.00000 0.00070 0.00070 1.77262 D15 -0.00049 0.00000 0.00000 -0.00011 -0.00011 -0.00059 D16 -2.47086 -0.00001 0.00000 -0.00104 -0.00104 -2.47190 D17 0.18829 0.00000 0.00000 -0.00085 -0.00085 0.18744 D18 2.16196 -0.00001 0.00000 -0.00104 -0.00104 2.16091 D19 -3.03967 0.00000 0.00000 0.00025 0.00025 -3.03943 D20 -0.92549 0.00000 0.00000 0.00024 0.00024 -0.92524 D21 1.11983 0.00001 0.00000 0.00029 0.00029 1.12012 D22 0.99683 0.00000 0.00000 0.00014 0.00014 0.99697 D23 3.11102 0.00000 0.00000 0.00014 0.00014 3.11115 D24 -1.12686 0.00001 0.00000 0.00019 0.00019 -1.12667 D25 -1.00136 0.00001 0.00000 0.00027 0.00027 -1.00109 D26 1.11283 0.00001 0.00000 0.00027 0.00027 1.11310 D27 -3.12504 0.00002 0.00000 0.00032 0.00032 -3.12473 D28 1.00204 0.00000 0.00000 0.00004 0.00004 1.00208 D29 -1.11223 0.00000 0.00000 0.00011 0.00011 -1.11212 D30 3.12556 -0.00001 0.00000 -0.00003 -0.00003 3.12553 D31 -0.99598 -0.00001 0.00000 0.00001 0.00001 -0.99596 D32 -3.11025 0.00000 0.00000 0.00008 0.00008 -3.11016 D33 1.12753 -0.00001 0.00000 -0.00005 -0.00005 1.12748 D34 3.04032 0.00000 0.00000 0.00013 0.00013 3.04046 D35 0.92605 0.00001 0.00000 0.00020 0.00020 0.92626 D36 -1.11935 0.00000 0.00000 0.00007 0.00007 -1.11928 D37 -0.30292 0.00000 0.00000 0.00131 0.00131 -0.30161 D38 -2.37771 0.00002 0.00000 0.00154 0.00154 -2.37616 D39 1.78158 0.00002 0.00000 0.00153 0.00153 1.78311 D40 1.73984 0.00000 0.00000 0.00015 0.00015 1.73999 D41 -0.09506 0.00000 0.00000 0.00018 0.00018 -0.09489 D42 -2.81025 -0.00001 0.00000 -0.00015 -0.00015 -2.81040 D43 -1.15213 -0.00001 0.00000 0.00001 0.00001 -1.15212 D44 -2.98704 0.00000 0.00000 0.00003 0.00003 -2.98700 D45 0.58096 -0.00001 0.00000 -0.00029 -0.00029 0.58067 D46 -0.00004 0.00000 0.00000 -0.00019 -0.00019 -0.00023 D47 -2.89321 0.00000 0.00000 0.00004 0.00004 -2.89317 D48 2.89288 0.00000 0.00000 -0.00005 -0.00005 2.89283 D49 -0.00029 0.00000 0.00000 0.00018 0.00018 -0.00012 D50 -0.96073 -0.00001 0.00000 0.00008 0.00008 -0.96064 D51 -2.96032 -0.00001 0.00000 0.00005 0.00005 -2.96027 D52 1.21425 -0.00001 0.00000 0.00006 0.00006 1.21430 D53 -2.72475 0.00001 0.00000 0.00057 0.00057 -2.72419 D54 1.55884 0.00000 0.00000 0.00053 0.00053 1.55937 D55 -0.54978 0.00001 0.00000 0.00054 0.00054 -0.54924 D56 0.83085 0.00001 0.00000 0.00024 0.00024 0.83109 D57 -1.16875 0.00000 0.00000 0.00021 0.00021 -1.16853 D58 3.00582 0.00000 0.00000 0.00022 0.00022 3.00604 D59 1.15228 0.00001 0.00000 0.00018 0.00018 1.15245 D60 2.98727 0.00000 0.00000 0.00008 0.00008 2.98735 D61 -0.58102 0.00001 0.00000 -0.00033 -0.00033 -0.58135 D62 -1.73995 0.00001 0.00000 0.00041 0.00041 -1.73954 D63 0.09505 0.00000 0.00000 0.00031 0.00031 0.09536 D64 2.80994 0.00001 0.00000 -0.00010 -0.00010 2.80984 D65 -1.21292 0.00001 0.00000 0.00031 0.00031 -1.21260 D66 0.96205 0.00001 0.00000 0.00037 0.00037 0.96241 D67 2.96166 0.00001 0.00000 0.00047 0.00047 2.96213 D68 0.55121 -0.00001 0.00000 0.00059 0.00059 0.55180 D69 2.72618 -0.00001 0.00000 0.00064 0.00064 2.72682 D70 -1.55739 0.00000 0.00000 0.00075 0.00075 -1.55665 D71 -3.00467 0.00000 0.00000 0.00017 0.00017 -3.00450 D72 -0.82971 0.00000 0.00000 0.00023 0.00023 -0.82948 D73 1.16991 0.00000 0.00000 0.00033 0.00033 1.17024 D74 -0.00098 0.00000 0.00000 -0.00064 -0.00064 -0.00162 D75 -2.16831 0.00000 0.00000 -0.00075 -0.00075 -2.16906 D76 2.09630 0.00000 0.00000 -0.00077 -0.00077 2.09553 D77 2.16631 0.00000 0.00000 -0.00066 -0.00066 2.16565 D78 -0.00103 0.00000 0.00000 -0.00076 -0.00076 -0.00179 D79 -2.01961 0.00000 0.00000 -0.00078 -0.00078 -2.02039 D80 -2.09835 0.00000 0.00000 -0.00069 -0.00069 -2.09905 D81 2.01750 0.00000 0.00000 -0.00080 -0.00080 2.01670 D82 -0.00108 0.00000 0.00000 -0.00082 -0.00082 -0.00189 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.004201 0.001800 NO RMS Displacement 0.000714 0.001200 YES Predicted change in Energy=-1.057780D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.780486 -1.144325 -0.094961 2 6 0 0.716857 0.692051 -0.870810 3 1 0 0.388774 1.347162 -1.666171 4 6 0 0.716476 -0.691343 -0.871356 5 1 0 0.388395 -1.345343 -1.667657 6 8 0 1.780882 1.143771 -0.093783 7 6 0 2.578992 -0.000480 0.173454 8 1 0 2.877543 -0.001126 1.225474 9 1 0 3.467713 -0.000232 -0.482414 10 6 0 -0.785709 0.705647 1.529393 11 1 0 -0.319352 1.245286 2.349786 12 6 0 -1.108300 1.366489 0.358395 13 1 0 -0.971069 2.445464 0.306033 14 6 0 -0.785193 -0.705795 1.529126 15 1 0 -0.318256 -1.245397 2.349209 16 6 0 -1.107465 -1.366307 0.357820 17 1 0 -0.969775 -2.445203 0.305078 18 6 0 -2.115339 0.778823 -0.608358 19 1 0 -1.943016 1.171355 -1.619570 20 1 0 -3.112833 1.140235 -0.322734 21 6 0 -2.115759 -0.778838 -0.607756 22 1 0 -1.945460 -1.172204 -1.618970 23 1 0 -3.112911 -1.139471 -0.319962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.259541 0.000000 3 H 3.257770 1.081391 0.000000 4 C 1.392874 1.383394 2.212379 0.000000 5 H 2.109904 2.212199 2.692505 1.081410 0.000000 6 O 2.288096 1.392829 2.109914 2.259474 3.257574 7 C 1.420578 2.244468 3.161869 2.244524 3.161813 8 H 2.062520 3.089251 4.046414 3.089225 4.046355 9 H 2.075043 2.863096 3.563232 2.863253 3.563190 10 C 3.556161 2.831760 3.464474 3.157806 3.975703 11 H 4.012025 3.428125 4.079183 3.898619 4.832403 12 C 3.854192 2.301523 2.518029 3.012767 3.701218 13 H 4.540752 2.703425 2.635342 3.751481 4.484842 14 C 3.068008 3.157502 3.975267 2.831525 3.464931 15 H 3.223182 3.897908 4.831617 3.427782 4.079774 16 C 2.931645 3.012394 3.701105 2.300698 2.518054 17 H 3.068591 3.750974 4.484809 2.702493 2.635528 18 C 4.374874 2.845653 2.777149 3.201521 3.450055 19 H 4.642335 2.804514 2.338872 3.332022 3.430971 20 H 5.405151 3.894583 3.756180 4.280102 4.499501 21 C 3.946804 3.202565 3.451492 2.845821 2.777608 22 H 4.025674 3.335134 3.434833 2.806431 2.340775 23 H 4.898570 4.280775 4.500825 3.894748 3.757368 6 7 8 9 10 6 O 0.000000 7 C 1.420460 0.000000 8 H 2.062498 1.093563 0.000000 9 H 2.074892 1.104531 1.806982 0.000000 10 C 3.068231 3.695727 3.743168 4.757860 0.000000 11 H 3.223712 3.832590 3.610784 4.890249 1.087080 12 C 2.932821 3.936868 4.302225 4.849205 1.382756 13 H 3.070422 4.313137 4.652203 5.128924 2.134931 14 C 3.555203 3.695004 3.742245 4.757239 1.411443 15 H 4.010326 3.831158 3.608895 4.888976 2.167298 16 C 3.853178 3.935662 4.300794 4.848134 2.401896 17 H 4.539377 4.311351 4.650000 5.127312 3.385363 18 C 3.946963 4.822374 5.375885 5.638552 2.518582 19 H 4.024451 5.003668 5.718985 5.651702 3.387066 20 H 4.899069 5.826174 6.291603 6.680551 3.005786 21 C 4.375432 4.822533 5.375745 5.638892 2.922352 22 H 4.644950 5.005636 5.720459 5.654001 3.844937 23 H 5.404958 5.825678 6.290449 6.680485 3.498636 11 12 13 14 15 11 H 0.000000 12 C 2.145407 0.000000 13 H 2.458066 1.088927 0.000000 14 C 2.167305 2.401951 3.385401 0.000000 15 H 2.490683 3.377788 4.268862 1.087077 0.000000 16 C 3.377791 2.732795 3.814562 1.382784 2.145483 17 H 4.268910 3.814581 4.890667 2.134924 2.458146 18 C 3.491959 1.514626 2.218819 2.922707 4.009261 19 H 4.289236 2.155731 2.505191 3.844286 4.922575 20 H 3.867421 2.129150 2.585754 3.500732 4.543146 21 C 4.008892 2.559462 3.541391 2.518334 3.491753 22 H 4.923365 3.325022 4.212196 3.387369 4.289475 23 H 4.540771 3.280011 4.222691 3.004243 3.865978 16 17 18 19 20 16 C 0.000000 17 H 1.088925 0.000000 18 C 2.559471 3.541331 0.000000 19 H 3.323845 4.210815 1.098329 0.000000 20 H 3.281373 4.224004 1.098724 1.746775 0.000000 21 C 1.514634 2.218856 1.557661 2.203828 2.181338 22 H 2.155832 2.504886 2.203793 2.343560 2.896612 23 H 2.129004 2.586241 2.181325 2.897854 2.279708 21 22 23 21 C 0.000000 22 H 1.098314 0.000000 23 H 1.098724 1.746837 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 8 0 1.797331 -1.144068 -0.083052 2 6 0 0.755997 0.691786 -0.889767 3 1 0 0.450641 1.346485 -1.694462 4 6 0 0.755836 -0.691608 -0.889692 5 1 0 0.450703 -1.346020 -1.694730 6 8 0 1.797355 1.144028 -0.082907 7 6 0 2.587686 0.000027 0.207512 8 1 0 2.856103 -0.000096 1.267621 9 1 0 3.494756 0.000120 -0.422736 10 6 0 -0.814432 0.706226 1.466588 11 1 0 -0.371749 1.246311 2.299705 12 6 0 -1.103584 1.366486 0.286562 13 1 0 -0.965074 2.445459 0.237644 14 6 0 -0.813701 -0.705216 1.466980 15 1 0 -0.370270 -1.244372 2.300296 16 6 0 -1.102328 -1.366309 0.287258 17 1 0 -0.963031 -2.445207 0.238959 18 6 0 -2.082546 0.778222 -0.708258 19 1 0 -1.881504 1.170324 -1.714322 20 1 0 -3.087836 1.139602 -0.451372 21 6 0 -2.082753 -0.779439 -0.706958 22 1 0 -1.883617 -1.173235 -1.712722 23 1 0 -3.087657 -1.140103 -0.447563 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533977 0.9989546 0.9273491 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 649.1337010308 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: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\E2Endo_TS631Gd_MO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000069 -0.000095 -0.000045 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.490586511 A.U. after 8 cycles NFock= 8 Conv=0.41D-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 8 0.000021230 0.000032134 0.000007517 2 6 0.000008490 -0.000005381 0.000000569 3 1 0.000005775 -0.000005649 -0.000006337 4 6 -0.000009746 -0.000001649 -0.000025267 5 1 -0.000006912 -0.000001189 0.000002704 6 8 -0.000031821 0.000032529 0.000008911 7 6 0.000004220 -0.000048575 0.000007788 8 1 0.000001741 0.000005346 0.000005957 9 1 -0.000001628 -0.000008027 0.000002544 10 6 -0.000002154 0.000003193 -0.000001905 11 1 0.000001079 -0.000001004 -0.000001436 12 6 0.000005236 -0.000003124 -0.000001879 13 1 -0.000003444 0.000000565 0.000005406 14 6 0.000009750 -0.000000939 -0.000004893 15 1 -0.000000131 -0.000000064 -0.000000630 16 6 -0.000007765 -0.000001829 0.000010580 17 1 -0.000000475 -0.000000486 0.000000413 18 6 -0.000000097 0.000003230 -0.000001762 19 1 -0.000001115 -0.000000004 -0.000001345 20 1 0.000001321 0.000000733 0.000000300 21 6 0.000001281 0.000001203 -0.000001482 22 1 0.000004554 0.000001145 -0.000000586 23 1 0.000000613 -0.000002158 -0.000005170 ------------------------------------------------------------------- Cartesian Forces: Max 0.000048575 RMS 0.000010596 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000034235 RMS 0.000004873 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 --- -0.03883 0.00055 0.00166 0.00355 0.00520 Eigenvalues --- 0.01346 0.01451 0.01499 0.01609 0.02302 Eigenvalues --- 0.02426 0.02533 0.02786 0.03200 0.03553 Eigenvalues --- 0.03630 0.04080 0.04361 0.04655 0.05146 Eigenvalues --- 0.05192 0.05470 0.06705 0.07203 0.07471 Eigenvalues --- 0.07505 0.07953 0.08525 0.09119 0.09559 Eigenvalues --- 0.09602 0.10219 0.10657 0.10998 0.11805 Eigenvalues --- 0.11868 0.12650 0.14568 0.18603 0.18942 Eigenvalues --- 0.23156 0.25502 0.25822 0.25892 0.28660 Eigenvalues --- 0.29192 0.29884 0.30412 0.31511 0.31912 Eigenvalues --- 0.31915 0.32780 0.33989 0.35269 0.35271 Eigenvalues --- 0.35973 0.36064 0.37528 0.38792 0.39138 Eigenvalues --- 0.41543 0.41593 0.43841 Eigenvectors required to have negative eigenvalues: R6 R8 D7 D11 D16 1 0.56618 0.55928 0.17503 -0.17173 -0.15758 D2 R4 D45 D61 D55 1 0.15430 -0.12278 -0.11846 0.11576 0.11490 RFO step: Lambda0=1.984591345D-10 Lambda=-4.65343593D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00035334 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63215 0.00001 0.00000 0.00003 0.00003 2.63218 R2 2.68450 -0.00003 0.00000 -0.00022 -0.00022 2.68428 R3 2.04353 0.00000 0.00000 0.00001 0.00001 2.04354 R4 2.61424 -0.00001 0.00000 0.00000 0.00000 2.61424 R5 2.63207 0.00000 0.00000 -0.00006 -0.00006 2.63201 R6 4.34925 0.00000 0.00000 -0.00017 -0.00017 4.34908 R7 2.04357 0.00000 0.00000 -0.00001 -0.00001 2.04356 R8 4.34769 0.00000 0.00000 0.00000 0.00000 4.34768 R9 2.68428 0.00003 0.00000 0.00026 0.00026 2.68454 R10 2.06653 0.00000 0.00000 0.00002 0.00002 2.06656 R11 2.08726 0.00000 0.00000 -0.00001 -0.00001 2.08725 R12 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R13 2.61303 0.00000 0.00000 0.00001 0.00001 2.61304 R14 2.66724 0.00000 0.00000 -0.00001 -0.00001 2.66723 R15 2.05777 0.00000 0.00000 0.00000 0.00000 2.05778 R16 2.86223 0.00000 0.00000 0.00000 0.00000 2.86223 R17 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R18 2.61308 0.00000 0.00000 -0.00001 -0.00001 2.61308 R19 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R20 2.86224 0.00000 0.00000 0.00001 0.00001 2.86225 R21 2.07554 0.00000 0.00000 0.00000 0.00000 2.07554 R22 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R23 2.94355 0.00000 0.00000 -0.00001 -0.00001 2.94355 R24 2.07551 0.00000 0.00000 0.00000 0.00000 2.07551 R25 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 A1 1.84715 0.00001 0.00000 0.00019 0.00019 1.84734 A2 2.22110 -0.00001 0.00000 -0.00015 -0.00015 2.22095 A3 2.03265 0.00000 0.00000 0.00000 0.00000 2.03265 A4 1.54549 0.00001 0.00000 0.00023 0.00023 1.54572 A5 1.90154 0.00001 0.00000 0.00007 0.00007 1.90162 A6 1.86819 0.00000 0.00000 0.00002 0.00002 1.86821 A7 1.78526 -0.00001 0.00000 -0.00013 -0.00013 1.78513 A8 1.90158 0.00000 0.00000 -0.00004 -0.00004 1.90154 A9 2.03255 0.00001 0.00000 -0.00002 -0.00002 2.03254 A10 1.78482 -0.00001 0.00000 -0.00010 -0.00010 1.78472 A11 2.22074 0.00000 0.00000 0.00009 0.00009 2.22083 A12 1.86856 0.00000 0.00000 -0.00002 -0.00002 1.86854 A13 1.54626 0.00000 0.00000 0.00003 0.00003 1.54630 A14 1.84723 -0.00001 0.00000 0.00002 0.00002 1.84725 A15 1.87261 0.00000 0.00000 0.00003 0.00003 1.87264 A16 1.91214 0.00001 0.00000 0.00014 0.00014 1.91228 A17 1.91799 -0.00001 0.00000 -0.00003 -0.00003 1.91796 A18 1.91225 0.00000 0.00000 -0.00015 -0.00015 1.91211 A19 1.91792 0.00001 0.00000 0.00004 0.00004 1.91796 A20 1.93005 0.00000 0.00000 -0.00004 -0.00004 1.93001 A21 2.09664 0.00000 0.00000 -0.00001 -0.00001 2.09663 A22 2.09024 0.00000 0.00000 -0.00001 -0.00001 2.09023 A23 2.06899 0.00000 0.00000 0.00000 0.00000 2.06899 A24 1.69838 0.00000 0.00000 -0.00007 -0.00007 1.69831 A25 1.73629 0.00000 0.00000 0.00012 0.00012 1.73641 A26 1.64353 0.00000 0.00000 0.00007 0.00007 1.64360 A27 2.07701 0.00000 0.00000 -0.00006 -0.00006 2.07695 A28 2.10623 0.00000 0.00000 0.00003 0.00003 2.10626 A29 2.02366 0.00000 0.00000 -0.00001 -0.00001 2.02365 A30 2.09023 0.00000 0.00000 0.00002 0.00002 2.09026 A31 2.06888 0.00000 0.00000 -0.00001 -0.00001 2.06887 A32 2.09673 0.00000 0.00000 0.00001 0.00001 2.09674 A33 1.69880 0.00000 0.00000 -0.00005 -0.00005 1.69875 A34 1.73610 0.00000 0.00000 -0.00004 -0.00004 1.73606 A35 1.64424 0.00000 0.00000 0.00002 0.00002 1.64425 A36 2.07696 0.00000 0.00000 0.00001 0.00001 2.07697 A37 2.10584 0.00000 0.00000 0.00001 0.00001 2.10586 A38 2.02371 0.00000 0.00000 0.00001 0.00001 2.02372 A39 1.92268 0.00000 0.00000 -0.00001 -0.00001 1.92268 A40 1.88606 0.00000 0.00000 0.00002 0.00002 1.88608 A41 1.96918 0.00000 0.00000 -0.00002 -0.00002 1.96916 A42 1.83819 0.00000 0.00000 0.00000 0.00000 1.83820 A43 1.93669 0.00000 0.00000 0.00000 0.00000 1.93669 A44 1.90561 0.00000 0.00000 0.00001 0.00001 1.90562 A45 1.96918 0.00000 0.00000 0.00001 0.00001 1.96919 A46 1.92283 0.00000 0.00000 -0.00001 -0.00001 1.92282 A47 1.88585 0.00000 0.00000 0.00000 0.00000 1.88586 A48 1.93666 0.00000 0.00000 -0.00001 -0.00001 1.93665 A49 1.90559 0.00000 0.00000 0.00001 0.00001 1.90560 A50 1.83830 0.00000 0.00000 0.00000 0.00000 1.83830 D1 -0.18699 0.00000 0.00000 0.00062 0.00062 -0.18637 D2 2.47151 0.00000 0.00000 0.00072 0.00072 2.47222 D3 -2.16068 0.00000 0.00000 0.00070 0.00070 -2.15998 D4 0.30143 0.00000 0.00000 -0.00083 -0.00083 0.30061 D5 2.37606 0.00000 0.00000 -0.00091 -0.00091 2.37515 D6 -1.78324 0.00000 0.00000 -0.00088 -0.00088 -1.78412 D7 2.59254 0.00000 0.00000 -0.00036 -0.00036 2.59218 D8 0.00058 0.00000 0.00000 -0.00042 -0.00042 0.00016 D9 -1.77263 -0.00001 0.00000 -0.00049 -0.00049 -1.77313 D10 -0.00027 0.00000 0.00000 -0.00021 -0.00021 -0.00049 D11 -2.59223 -0.00001 0.00000 -0.00028 -0.00028 -2.59251 D12 1.91774 -0.00001 0.00000 -0.00035 -0.00035 1.91739 D13 -1.91861 0.00001 0.00000 -0.00010 -0.00010 -1.91871 D14 1.77262 0.00000 0.00000 -0.00016 -0.00016 1.77245 D15 -0.00059 0.00000 0.00000 -0.00024 -0.00024 -0.00083 D16 -2.47190 0.00000 0.00000 -0.00015 -0.00015 -2.47205 D17 0.18744 0.00000 0.00000 -0.00033 -0.00033 0.18712 D18 2.16091 0.00000 0.00000 -0.00034 -0.00034 2.16057 D19 -3.03943 0.00000 0.00000 0.00017 0.00017 -3.03926 D20 -0.92524 0.00000 0.00000 0.00011 0.00011 -0.92513 D21 1.12012 0.00000 0.00000 0.00014 0.00014 1.12026 D22 0.99697 0.00000 0.00000 0.00023 0.00023 0.99720 D23 3.11115 0.00000 0.00000 0.00018 0.00018 3.11133 D24 -1.12667 0.00000 0.00000 0.00020 0.00020 -1.12646 D25 -1.00109 0.00000 0.00000 0.00020 0.00020 -1.00088 D26 1.11310 0.00000 0.00000 0.00015 0.00015 1.11325 D27 -3.12473 0.00000 0.00000 0.00017 0.00017 -3.12455 D28 1.00208 -0.00001 0.00000 0.00008 0.00008 1.00216 D29 -1.11212 0.00000 0.00000 0.00010 0.00010 -1.11202 D30 3.12553 -0.00001 0.00000 0.00009 0.00009 3.12562 D31 -0.99596 0.00000 0.00000 0.00017 0.00017 -0.99579 D32 -3.11016 0.00000 0.00000 0.00019 0.00019 -3.10997 D33 1.12748 0.00000 0.00000 0.00018 0.00018 1.12767 D34 3.04046 0.00000 0.00000 0.00007 0.00007 3.04052 D35 0.92626 0.00000 0.00000 0.00008 0.00008 0.92634 D36 -1.11928 0.00000 0.00000 0.00007 0.00007 -1.11921 D37 -0.30161 0.00000 0.00000 0.00072 0.00072 -0.30089 D38 -2.37616 0.00000 0.00000 0.00061 0.00061 -2.37555 D39 1.78311 -0.00001 0.00000 0.00073 0.00073 1.78384 D40 1.73999 0.00000 0.00000 -0.00007 -0.00007 1.73992 D41 -0.09489 0.00000 0.00000 -0.00015 -0.00015 -0.09504 D42 -2.81040 0.00000 0.00000 -0.00002 -0.00002 -2.81042 D43 -1.15212 0.00000 0.00000 0.00001 0.00001 -1.15211 D44 -2.98700 0.00000 0.00000 -0.00007 -0.00007 -2.98707 D45 0.58067 0.00000 0.00000 0.00006 0.00006 0.58073 D46 -0.00023 0.00000 0.00000 0.00001 0.00001 -0.00022 D47 -2.89317 0.00000 0.00000 -0.00007 -0.00007 -2.89324 D48 2.89283 0.00000 0.00000 -0.00007 -0.00007 2.89276 D49 -0.00012 0.00000 0.00000 -0.00016 -0.00016 -0.00027 D50 -0.96064 0.00000 0.00000 0.00011 0.00011 -0.96054 D51 -2.96027 0.00000 0.00000 0.00010 0.00010 -2.96017 D52 1.21430 0.00000 0.00000 0.00008 0.00008 1.21438 D53 -2.72419 0.00000 0.00000 0.00014 0.00014 -2.72405 D54 1.55937 0.00000 0.00000 0.00013 0.00013 1.55950 D55 -0.54924 0.00000 0.00000 0.00011 0.00011 -0.54913 D56 0.83109 0.00000 0.00000 0.00028 0.00028 0.83137 D57 -1.16853 0.00000 0.00000 0.00027 0.00027 -1.16827 D58 3.00604 0.00000 0.00000 0.00025 0.00025 3.00629 D59 1.15245 0.00000 0.00000 0.00009 0.00009 1.15254 D60 2.98735 0.00000 0.00000 0.00001 0.00001 2.98736 D61 -0.58135 0.00000 0.00000 0.00010 0.00010 -0.58125 D62 -1.73954 0.00000 0.00000 0.00000 0.00000 -1.73954 D63 0.09536 0.00000 0.00000 -0.00008 -0.00008 0.09528 D64 2.80984 0.00000 0.00000 0.00001 0.00001 2.80986 D65 -1.21260 0.00000 0.00000 0.00012 0.00012 -1.21248 D66 0.96241 0.00000 0.00000 0.00011 0.00011 0.96252 D67 2.96213 0.00000 0.00000 0.00010 0.00010 2.96224 D68 0.55180 0.00000 0.00000 0.00008 0.00008 0.55188 D69 2.72682 0.00000 0.00000 0.00006 0.00006 2.72688 D70 -1.55665 0.00000 0.00000 0.00005 0.00005 -1.55659 D71 -3.00450 0.00000 0.00000 0.00016 0.00016 -3.00434 D72 -0.82948 0.00000 0.00000 0.00014 0.00014 -0.82934 D73 1.17024 0.00000 0.00000 0.00014 0.00014 1.17038 D74 -0.00162 0.00000 0.00000 -0.00016 -0.00016 -0.00178 D75 -2.16906 0.00000 0.00000 -0.00014 -0.00014 -2.16920 D76 2.09553 0.00000 0.00000 -0.00014 -0.00014 2.09539 D77 2.16565 0.00000 0.00000 -0.00019 -0.00019 2.16546 D78 -0.00179 0.00000 0.00000 -0.00017 -0.00017 -0.00196 D79 -2.02039 0.00000 0.00000 -0.00017 -0.00017 -2.02056 D80 -2.09905 0.00000 0.00000 -0.00018 -0.00018 -2.09923 D81 2.01670 0.00000 0.00000 -0.00016 -0.00016 2.01654 D82 -0.00189 0.00000 0.00000 -0.00016 -0.00016 -0.00206 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.002135 0.001800 NO RMS Displacement 0.000353 0.001200 YES Predicted change in Energy=-2.316683D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.780477 -1.144346 -0.095512 2 6 0 0.716812 0.692147 -0.870986 3 1 0 0.388915 1.347268 -1.666422 4 6 0 0.716377 -0.691247 -0.871742 5 1 0 0.388159 -1.345189 -1.668028 6 8 0 1.780725 1.143793 -0.093814 7 6 0 2.578684 -0.000648 0.173794 8 1 0 2.876413 -0.001374 1.226059 9 1 0 3.467941 -0.000283 -0.481336 10 6 0 -0.785425 0.705688 1.529249 11 1 0 -0.318954 1.245374 2.349544 12 6 0 -1.108229 1.366490 0.358278 13 1 0 -0.971153 2.445489 0.305979 14 6 0 -0.784768 -0.705748 1.528993 15 1 0 -0.317623 -1.245317 2.348981 16 6 0 -1.107299 -1.366290 0.357779 17 1 0 -0.969531 -2.445174 0.304995 18 6 0 -2.115377 0.778784 -0.608336 19 1 0 -1.943112 1.171218 -1.619597 20 1 0 -3.112839 1.140253 -0.322673 21 6 0 -2.115826 -0.778873 -0.607593 22 1 0 -1.945772 -1.172324 -1.618815 23 1 0 -3.112914 -1.139472 -0.319532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.259525 0.000000 3 H 3.257660 1.081397 0.000000 4 C 1.392890 1.383394 2.212304 0.000000 5 H 2.109904 2.212245 2.692458 1.081406 0.000000 6 O 2.288140 1.392799 2.109889 2.259509 3.257671 7 C 1.420459 2.244571 3.162019 2.244607 3.162040 8 H 2.062526 3.089085 4.046348 3.089086 4.046355 9 H 2.074915 2.863564 3.563807 2.863731 3.563996 10 C 3.556168 2.831612 3.464537 3.157783 3.975672 11 H 4.012066 3.427927 4.079148 3.898601 4.832381 12 C 3.854198 2.301435 2.518178 3.012709 3.701120 13 H 4.540879 2.703458 2.635573 3.751519 4.484827 14 C 3.067876 3.157333 3.975310 2.831461 3.464907 15 H 3.223006 3.897693 4.831579 3.427711 4.079762 16 C 2.931550 3.012376 3.701277 2.300696 2.518081 17 H 3.068404 3.750929 4.484917 2.702454 2.635547 18 C 4.374826 2.845661 2.777445 3.201438 3.449913 19 H 4.642175 2.804483 2.339132 3.331808 3.430666 20 H 5.405140 3.894570 3.756435 4.280042 4.499376 21 C 3.946768 3.202674 3.451859 2.845844 2.777621 22 H 4.025689 3.335395 3.435314 2.806526 2.340841 23 H 4.898519 4.280857 4.501201 3.894780 3.757429 6 7 8 9 10 6 O 0.000000 7 C 1.420599 0.000000 8 H 2.062524 1.093575 0.000000 9 H 2.075038 1.104524 1.806960 0.000000 10 C 3.067800 3.695051 3.741781 4.757307 0.000000 11 H 3.223192 3.831810 3.609290 4.889389 1.087079 12 C 2.932581 3.936550 4.301333 4.849160 1.382763 13 H 3.070355 4.313051 4.651607 5.129057 2.134899 14 C 3.554723 3.694122 3.740609 4.756536 1.411436 15 H 4.009758 3.830044 3.606968 4.887873 2.167306 16 C 3.852939 3.935137 4.299636 4.847980 2.401881 17 H 4.539124 4.310771 4.648850 5.127081 3.385354 18 C 3.946843 4.822183 5.375092 5.638840 2.518607 19 H 4.024392 5.003615 5.718440 5.652217 3.387062 20 H 4.898914 5.825940 6.290709 6.680768 3.005880 21 C 4.375354 4.822305 5.374871 5.639202 2.922324 22 H 4.645084 5.005694 5.719957 5.654717 3.844949 23 H 5.404809 5.825340 6.289369 6.680688 3.498544 11 12 13 14 15 11 H 0.000000 12 C 2.145405 0.000000 13 H 2.458006 1.088928 0.000000 14 C 2.167295 2.401951 3.385380 0.000000 15 H 2.490691 3.377793 4.268841 1.087078 0.000000 16 C 3.377781 2.732780 3.814561 1.382781 2.145485 17 H 4.268908 3.814559 4.890664 2.134926 2.458154 18 C 3.491975 1.514625 2.218811 2.922761 4.009317 19 H 4.289227 2.155726 2.505258 3.844266 4.922546 20 H 3.867504 2.129164 2.585665 3.500900 4.543337 21 C 4.008863 2.559442 3.541384 2.518345 3.491766 22 H 4.923380 3.325049 4.212278 3.387376 4.289475 23 H 4.540668 3.279945 4.222600 3.004235 3.865982 16 17 18 19 20 16 C 0.000000 17 H 1.088925 0.000000 18 C 2.559481 3.541334 0.000000 19 H 3.323785 4.210725 1.098330 0.000000 20 H 3.281457 4.224101 1.098723 1.746777 0.000000 21 C 1.514638 2.218867 1.557658 2.203823 2.181343 22 H 2.155825 2.504843 2.203783 2.343543 2.896557 23 H 2.129011 2.586307 2.181329 2.897912 2.279727 21 22 23 21 C 0.000000 22 H 1.098313 0.000000 23 H 1.098725 1.746836 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 8 0 1.797361 -1.144048 -0.083382 2 6 0 0.755882 0.691730 -0.890036 3 1 0 0.450655 1.346270 -1.694916 4 6 0 0.755719 -0.691664 -0.889901 5 1 0 0.450434 -1.346187 -1.694785 6 8 0 1.797145 1.144092 -0.083171 7 6 0 2.587366 -0.000017 0.207803 8 1 0 2.855003 -0.000001 1.268122 9 1 0 3.494922 0.000103 -0.421733 10 6 0 -0.814114 0.706523 1.466428 11 1 0 -0.371295 1.246834 2.299324 12 6 0 -1.103554 1.366502 0.286308 13 1 0 -0.965241 2.445495 0.237230 14 6 0 -0.813193 -0.704913 1.467112 15 1 0 -0.369495 -1.243857 2.300425 16 6 0 -1.102114 -1.366277 0.287619 17 1 0 -0.962702 -2.445167 0.239484 18 6 0 -2.082655 0.777970 -0.708217 19 1 0 -1.881728 1.169783 -1.714417 20 1 0 -3.087915 1.139424 -0.451316 21 6 0 -2.082842 -0.779687 -0.706470 22 1 0 -1.883983 -1.173758 -1.712181 23 1 0 -3.087665 -1.140299 -0.446690 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533727 0.9990497 0.9274340 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 649.1436160660 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: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\E2Endo_TS631Gd_MO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000086 -0.000043 -0.000019 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.490586515 A.U. after 7 cycles NFock= 7 Conv=0.62D-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 8 -0.000022006 -0.000023621 0.000006362 2 6 -0.000008561 0.000002422 -0.000008372 3 1 -0.000001424 0.000000329 0.000000532 4 6 0.000011037 0.000004120 0.000000712 5 1 0.000002633 0.000002124 -0.000001370 6 8 0.000016303 -0.000024887 0.000003902 7 6 0.000002142 0.000037936 0.000003772 8 1 0.000001393 -0.000003640 0.000002455 9 1 -0.000001857 0.000005885 0.000000096 10 6 -0.000001037 0.000001320 -0.000000401 11 1 -0.000000509 0.000000140 -0.000000340 12 6 0.000000647 0.000000319 0.000000691 13 1 0.000000375 0.000000034 -0.000000608 14 6 0.000000798 0.000000175 -0.000000350 15 1 -0.000000757 0.000000417 -0.000000559 16 6 -0.000002714 -0.000002137 0.000000056 17 1 -0.000002243 -0.000000337 0.000001186 18 6 0.000001517 0.000001450 -0.000001790 19 1 -0.000001296 0.000000756 -0.000000764 20 1 0.000000922 -0.000000059 0.000000705 21 6 0.000000865 -0.000001678 -0.000000533 22 1 0.000003604 0.000000863 -0.000000782 23 1 0.000000169 -0.000001931 -0.000004601 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037936 RMS 0.000007503 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000024247 RMS 0.000003109 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 --- -0.03881 0.00069 0.00139 0.00348 0.00520 Eigenvalues --- 0.01346 0.01437 0.01501 0.01611 0.02286 Eigenvalues --- 0.02440 0.02537 0.02715 0.03196 0.03552 Eigenvalues --- 0.03633 0.04080 0.04359 0.04665 0.05100 Eigenvalues --- 0.05194 0.05466 0.06368 0.07204 0.07462 Eigenvalues --- 0.07506 0.07956 0.08526 0.09101 0.09553 Eigenvalues --- 0.09739 0.10242 0.10657 0.11024 0.11805 Eigenvalues --- 0.11868 0.12661 0.14568 0.18607 0.18913 Eigenvalues --- 0.23209 0.25498 0.25840 0.25892 0.28660 Eigenvalues --- 0.29213 0.29885 0.30412 0.31511 0.31895 Eigenvalues --- 0.31915 0.32792 0.33996 0.35269 0.35271 Eigenvalues --- 0.35973 0.36065 0.37592 0.38792 0.39154 Eigenvalues --- 0.41543 0.41599 0.43841 Eigenvectors required to have negative eigenvalues: R6 R8 D7 D11 D16 1 0.56581 0.55954 0.17359 -0.17226 -0.15754 D2 R4 D45 D61 D55 1 0.15603 -0.12242 -0.11815 0.11667 0.11495 RFO step: Lambda0=3.573512319D-11 Lambda=-3.87325496D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00060879 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63218 0.00000 0.00000 0.00003 0.00003 2.63221 R2 2.68428 0.00002 0.00000 -0.00005 -0.00005 2.68423 R3 2.04354 0.00000 0.00000 0.00000 0.00000 2.04355 R4 2.61424 0.00000 0.00000 0.00000 0.00000 2.61423 R5 2.63201 0.00000 0.00000 0.00008 0.00008 2.63209 R6 4.34908 0.00000 0.00000 -0.00023 -0.00023 4.34885 R7 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R8 4.34768 0.00000 0.00000 0.00036 0.00036 4.34804 R9 2.68454 -0.00002 0.00000 -0.00001 -0.00001 2.68454 R10 2.06656 0.00000 0.00000 -0.00003 -0.00003 2.06653 R11 2.08725 0.00000 0.00000 0.00002 0.00002 2.08727 R12 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R13 2.61304 0.00000 0.00000 -0.00001 -0.00001 2.61303 R14 2.66723 0.00000 0.00000 0.00002 0.00002 2.66724 R15 2.05778 0.00000 0.00000 0.00000 0.00000 2.05777 R16 2.86223 0.00000 0.00000 0.00000 0.00000 2.86222 R17 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R18 2.61308 0.00000 0.00000 -0.00002 -0.00002 2.61306 R19 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R20 2.86225 0.00000 0.00000 -0.00001 -0.00001 2.86224 R21 2.07554 0.00000 0.00000 -0.00001 -0.00001 2.07553 R22 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R23 2.94355 0.00000 0.00000 0.00001 0.00001 2.94356 R24 2.07551 0.00000 0.00000 0.00001 0.00001 2.07552 R25 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 A1 1.84734 -0.00001 0.00000 -0.00014 -0.00014 1.84720 A2 2.22095 0.00000 0.00000 0.00001 0.00001 2.22096 A3 2.03265 0.00000 0.00000 0.00002 0.00002 2.03267 A4 1.54572 0.00000 0.00000 0.00004 0.00004 1.54576 A5 1.90162 0.00000 0.00000 -0.00001 -0.00001 1.90160 A6 1.86821 0.00000 0.00000 0.00005 0.00005 1.86826 A7 1.78513 0.00000 0.00000 -0.00014 -0.00014 1.78498 A8 1.90154 0.00000 0.00000 -0.00007 -0.00007 1.90148 A9 2.03254 0.00000 0.00000 0.00007 0.00007 2.03261 A10 1.78472 0.00000 0.00000 0.00016 0.00016 1.78488 A11 2.22083 0.00000 0.00000 0.00008 0.00008 2.22091 A12 1.86854 0.00000 0.00000 -0.00005 -0.00005 1.86849 A13 1.54630 0.00000 0.00000 -0.00021 -0.00021 1.54608 A14 1.84725 0.00001 0.00000 -0.00016 -0.00016 1.84709 A15 1.87264 0.00000 0.00000 -0.00007 -0.00007 1.87257 A16 1.91228 0.00000 0.00000 0.00000 0.00000 1.91228 A17 1.91796 0.00000 0.00000 0.00000 0.00000 1.91796 A18 1.91211 0.00000 0.00000 0.00002 0.00002 1.91212 A19 1.91796 -0.00001 0.00000 -0.00001 -0.00001 1.91795 A20 1.93001 0.00000 0.00000 0.00006 0.00006 1.93007 A21 2.09663 0.00000 0.00000 0.00003 0.00003 2.09666 A22 2.09023 0.00000 0.00000 -0.00001 -0.00001 2.09023 A23 2.06899 0.00000 0.00000 -0.00002 -0.00002 2.06898 A24 1.69831 0.00000 0.00000 0.00015 0.00015 1.69846 A25 1.73641 0.00000 0.00000 -0.00016 -0.00016 1.73625 A26 1.64360 0.00000 0.00000 0.00014 0.00014 1.64373 A27 2.07695 0.00000 0.00000 0.00003 0.00003 2.07698 A28 2.10626 0.00000 0.00000 -0.00012 -0.00012 2.10614 A29 2.02365 0.00000 0.00000 0.00003 0.00003 2.02368 A30 2.09026 0.00000 0.00000 -0.00002 -0.00002 2.09024 A31 2.06887 0.00000 0.00000 0.00002 0.00002 2.06889 A32 2.09674 0.00000 0.00000 -0.00003 -0.00003 2.09671 A33 1.69875 0.00000 0.00000 -0.00010 -0.00010 1.69864 A34 1.73606 0.00000 0.00000 0.00009 0.00009 1.73615 A35 1.64425 0.00000 0.00000 -0.00018 -0.00018 1.64407 A36 2.07697 0.00000 0.00000 0.00001 0.00001 2.07698 A37 2.10586 0.00000 0.00000 0.00011 0.00011 2.10596 A38 2.02372 0.00000 0.00000 -0.00004 -0.00004 2.02369 A39 1.92268 0.00000 0.00000 0.00005 0.00005 1.92272 A40 1.88608 0.00000 0.00000 -0.00007 -0.00007 1.88601 A41 1.96916 0.00000 0.00000 0.00001 0.00001 1.96917 A42 1.83820 0.00000 0.00000 0.00003 0.00003 1.83822 A43 1.93669 0.00000 0.00000 -0.00001 -0.00001 1.93668 A44 1.90562 0.00000 0.00000 -0.00001 -0.00001 1.90561 A45 1.96919 0.00000 0.00000 0.00000 0.00000 1.96919 A46 1.92282 0.00000 0.00000 -0.00004 -0.00004 1.92278 A47 1.88586 0.00000 0.00000 0.00005 0.00005 1.88590 A48 1.93665 0.00000 0.00000 0.00002 0.00002 1.93668 A49 1.90560 0.00000 0.00000 0.00000 0.00000 1.90560 A50 1.83830 0.00000 0.00000 -0.00003 -0.00003 1.83827 D1 -0.18637 0.00000 0.00000 -0.00103 -0.00103 -0.18740 D2 2.47222 0.00000 0.00000 -0.00087 -0.00087 2.47135 D3 -2.15998 0.00000 0.00000 -0.00102 -0.00102 -2.16100 D4 0.30061 0.00000 0.00000 0.00134 0.00134 0.30195 D5 2.37515 0.00000 0.00000 0.00132 0.00132 2.37647 D6 -1.78412 0.00001 0.00000 0.00140 0.00140 -1.78273 D7 2.59218 0.00000 0.00000 0.00038 0.00038 2.59256 D8 0.00016 0.00000 0.00000 0.00021 0.00021 0.00037 D9 -1.77313 0.00000 0.00000 0.00051 0.00051 -1.77262 D10 -0.00049 0.00000 0.00000 0.00034 0.00034 -0.00015 D11 -2.59251 0.00000 0.00000 0.00017 0.00017 -2.59234 D12 1.91739 0.00000 0.00000 0.00047 0.00047 1.91786 D13 -1.91871 0.00000 0.00000 0.00048 0.00048 -1.91823 D14 1.77245 0.00000 0.00000 0.00031 0.00031 1.77277 D15 -0.00083 0.00000 0.00000 0.00061 0.00061 -0.00022 D16 -2.47205 0.00000 0.00000 0.00046 0.00046 -2.47159 D17 0.18712 0.00000 0.00000 0.00049 0.00049 0.18761 D18 2.16057 0.00000 0.00000 0.00048 0.00048 2.16105 D19 -3.03926 0.00000 0.00000 -0.00051 -0.00051 -3.03977 D20 -0.92513 0.00000 0.00000 -0.00047 -0.00047 -0.92560 D21 1.12026 0.00000 0.00000 -0.00044 -0.00044 1.11982 D22 0.99720 0.00000 0.00000 -0.00054 -0.00054 0.99666 D23 3.11133 0.00000 0.00000 -0.00051 -0.00051 3.11082 D24 -1.12646 0.00000 0.00000 -0.00047 -0.00047 -1.12694 D25 -1.00088 0.00000 0.00000 -0.00049 -0.00049 -1.00137 D26 1.11325 0.00000 0.00000 -0.00045 -0.00045 1.11279 D27 -3.12455 0.00000 0.00000 -0.00042 -0.00042 -3.12497 D28 1.00216 0.00000 0.00000 -0.00054 -0.00054 1.00162 D29 -1.11202 0.00000 0.00000 -0.00055 -0.00055 -1.11257 D30 3.12562 0.00000 0.00000 -0.00049 -0.00049 3.12513 D31 -0.99579 0.00000 0.00000 -0.00052 -0.00052 -0.99631 D32 -3.10997 0.00000 0.00000 -0.00052 -0.00052 -3.11050 D33 1.12767 0.00000 0.00000 -0.00046 -0.00046 1.12720 D34 3.04052 0.00000 0.00000 -0.00051 -0.00051 3.04001 D35 0.92634 0.00000 0.00000 -0.00052 -0.00052 0.92582 D36 -1.11921 0.00000 0.00000 -0.00045 -0.00045 -1.11966 D37 -0.30089 0.00000 0.00000 -0.00113 -0.00113 -0.30202 D38 -2.37555 0.00000 0.00000 -0.00110 -0.00110 -2.37665 D39 1.78384 0.00000 0.00000 -0.00118 -0.00118 1.78266 D40 1.73992 0.00000 0.00000 -0.00010 -0.00010 1.73982 D41 -0.09504 0.00000 0.00000 -0.00001 -0.00001 -0.09505 D42 -2.81042 0.00000 0.00000 0.00012 0.00012 -2.81030 D43 -1.15211 0.00000 0.00000 -0.00013 -0.00013 -1.15224 D44 -2.98707 0.00000 0.00000 -0.00004 -0.00004 -2.98711 D45 0.58073 0.00000 0.00000 0.00010 0.00010 0.58083 D46 -0.00022 0.00000 0.00000 0.00010 0.00010 -0.00012 D47 -2.89324 0.00000 0.00000 0.00020 0.00020 -2.89304 D48 2.89276 0.00000 0.00000 0.00013 0.00013 2.89288 D49 -0.00027 0.00000 0.00000 0.00023 0.00023 -0.00004 D50 -0.96054 0.00000 0.00000 -0.00059 -0.00059 -0.96113 D51 -2.96017 0.00000 0.00000 -0.00061 -0.00061 -2.96078 D52 1.21438 0.00000 0.00000 -0.00056 -0.00056 1.21383 D53 -2.72405 0.00000 0.00000 -0.00082 -0.00082 -2.72487 D54 1.55950 0.00000 0.00000 -0.00084 -0.00084 1.55866 D55 -0.54913 0.00000 0.00000 -0.00079 -0.00079 -0.54992 D56 0.83137 0.00000 0.00000 -0.00069 -0.00069 0.83068 D57 -1.16827 0.00000 0.00000 -0.00071 -0.00071 -1.16898 D58 3.00629 0.00000 0.00000 -0.00066 -0.00066 3.00563 D59 1.15254 0.00000 0.00000 -0.00015 -0.00015 1.15239 D60 2.98736 0.00000 0.00000 -0.00011 -0.00011 2.98726 D61 -0.58125 0.00000 0.00000 0.00010 0.00010 -0.58115 D62 -1.73954 0.00000 0.00000 -0.00005 -0.00005 -1.73958 D63 0.09528 0.00000 0.00000 0.00000 0.00000 0.09528 D64 2.80986 0.00000 0.00000 0.00021 0.00021 2.81007 D65 -1.21248 0.00000 0.00000 -0.00058 -0.00058 -1.21306 D66 0.96252 0.00000 0.00000 -0.00058 -0.00058 0.96194 D67 2.96224 0.00000 0.00000 -0.00061 -0.00061 2.96163 D68 0.55188 0.00000 0.00000 -0.00080 -0.00080 0.55108 D69 2.72688 0.00000 0.00000 -0.00079 -0.00079 2.72608 D70 -1.55659 0.00000 0.00000 -0.00082 -0.00082 -1.55742 D71 -3.00434 0.00000 0.00000 -0.00058 -0.00058 -3.00492 D72 -0.82934 0.00000 0.00000 -0.00058 -0.00058 -0.82992 D73 1.17038 0.00000 0.00000 -0.00061 -0.00061 1.16977 D74 -0.00178 0.00000 0.00000 0.00105 0.00105 -0.00073 D75 -2.16920 0.00000 0.00000 0.00108 0.00108 -2.16812 D76 2.09539 0.00000 0.00000 0.00111 0.00111 2.09649 D77 2.16546 0.00000 0.00000 0.00112 0.00112 2.16657 D78 -0.00196 0.00000 0.00000 0.00115 0.00115 -0.00082 D79 -2.02056 0.00000 0.00000 0.00117 0.00117 -2.01939 D80 -2.09923 0.00000 0.00000 0.00114 0.00114 -2.09809 D81 2.01654 0.00000 0.00000 0.00117 0.00117 2.01771 D82 -0.00206 0.00000 0.00000 0.00119 0.00119 -0.00086 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.002741 0.001800 NO RMS Displacement 0.000609 0.001200 YES Predicted change in Energy=-1.934885D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.780509 -1.144101 -0.094397 2 6 0 0.716782 0.691875 -0.870888 3 1 0 0.388751 1.346681 -1.666531 4 6 0 0.716563 -0.691518 -0.871168 5 1 0 0.388599 -1.345852 -1.667237 6 8 0 1.780661 1.143953 -0.093850 7 6 0 2.578995 -0.000292 0.173464 8 1 0 2.877864 -0.000488 1.225392 9 1 0 3.467509 -0.000218 -0.482691 10 6 0 -0.785555 0.705575 1.529347 11 1 0 -0.318984 1.245124 2.349675 12 6 0 -1.108060 1.366429 0.358330 13 1 0 -0.970673 2.445383 0.305972 14 6 0 -0.785364 -0.705870 1.529131 15 1 0 -0.318553 -1.245553 2.349233 16 6 0 -1.107756 -1.366362 0.357862 17 1 0 -0.970232 -2.445281 0.305129 18 6 0 -2.115451 0.778934 -0.608157 19 1 0 -1.943652 1.171766 -1.619336 20 1 0 -3.112846 1.140143 -0.321931 21 6 0 -2.115677 -0.778730 -0.608002 22 1 0 -1.944817 -1.171802 -1.619241 23 1 0 -3.112934 -1.139578 -0.320842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.259482 0.000000 3 H 3.257697 1.081398 0.000000 4 C 1.392905 1.383393 2.212310 0.000000 5 H 2.109962 2.212285 2.692532 1.081406 0.000000 6 O 2.288054 1.392840 2.109938 2.259531 3.257685 7 C 1.420432 2.244461 3.161817 2.244483 3.161731 8 H 2.062494 3.089342 4.046451 3.089386 4.046449 9 H 2.074900 2.862899 3.562915 2.862955 3.562803 10 C 3.555633 2.831666 3.464628 3.157641 3.975567 11 H 4.011203 3.427962 4.079352 3.898303 4.832122 12 C 3.853771 2.301315 2.518114 3.012650 3.701267 13 H 4.540230 2.703201 2.635517 3.751343 4.484934 14 C 3.067833 3.157567 3.975396 2.831507 3.464756 15 H 3.222993 3.898041 4.831802 3.427740 4.079479 16 C 2.931896 3.012492 3.701121 2.300885 2.518040 17 H 3.069083 3.751104 4.484780 2.702709 2.635411 18 C 4.374987 2.845725 2.777322 3.201828 3.450598 19 H 4.643065 2.805063 2.339428 3.332915 3.432213 20 H 5.405040 3.894656 3.756566 4.280305 4.500014 21 C 3.946840 3.202282 3.451089 2.845777 2.777589 22 H 4.025415 3.334281 3.433734 2.805927 2.340390 23 H 4.898681 4.280595 4.500462 3.894697 3.757134 6 7 8 9 10 6 O 0.000000 7 C 1.420595 0.000000 8 H 2.062522 1.093561 0.000000 9 H 2.075038 1.104534 1.806995 0.000000 10 C 3.067964 3.695519 3.743200 4.757624 0.000000 11 H 3.223283 3.832132 3.610456 4.889857 1.087079 12 C 2.932349 3.936557 4.302075 4.848801 1.382758 13 H 3.069758 4.312659 4.651758 5.128393 2.134912 14 C 3.555334 3.695212 3.742868 4.757343 1.411445 15 H 4.010623 3.831506 3.609749 4.889266 2.167303 16 C 3.853398 3.936024 4.301556 4.848291 2.401897 17 H 4.539735 4.311882 4.650993 5.127625 3.385367 18 C 3.946826 4.822442 5.376112 5.638462 2.518517 19 H 4.024722 5.004217 5.719587 5.652094 3.387142 20 H 4.898821 5.826067 6.291569 6.680369 3.005389 21 C 4.375216 4.822510 5.376099 5.638595 2.922439 22 H 4.644214 5.005108 5.720329 5.653108 3.844741 23 H 5.404934 5.825836 6.291106 6.680312 3.499211 11 12 13 14 15 11 H 0.000000 12 C 2.145416 0.000000 13 H 2.458057 1.088926 0.000000 14 C 2.167298 2.401944 3.385389 0.000000 15 H 2.490677 3.377790 4.268863 1.087077 0.000000 16 C 3.377771 2.732791 3.814562 1.382771 2.145458 17 H 4.268885 3.814572 4.890664 2.134926 2.458128 18 C 3.491904 1.514623 2.218829 2.922631 4.009182 19 H 4.289286 2.155753 2.505115 3.844476 4.922796 20 H 3.867061 2.129114 2.585889 3.500195 4.542547 21 C 4.008983 2.559452 3.541369 2.518408 3.491821 22 H 4.923124 3.324690 4.211820 3.387281 4.289400 23 H 4.541434 3.280375 4.223047 3.004677 3.866405 16 17 18 19 20 16 C 0.000000 17 H 1.088926 0.000000 18 C 2.559479 3.541352 0.000000 19 H 3.324174 4.211192 1.098324 0.000000 20 H 3.281017 4.223655 1.098724 1.746790 0.000000 21 C 1.514632 2.218838 1.557664 2.203821 2.181343 22 H 2.155797 2.504947 2.203810 2.343568 2.896963 23 H 2.129039 2.586091 2.181332 2.897520 2.279722 21 22 23 21 C 0.000000 22 H 1.098317 0.000000 23 H 1.098724 1.746819 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 8 0 1.797273 -1.143975 -0.082920 2 6 0 0.755951 0.691763 -0.889750 3 1 0 0.450660 1.346387 -1.694540 4 6 0 0.755844 -0.691629 -0.889762 5 1 0 0.450731 -1.346145 -1.694718 6 8 0 1.797238 1.144079 -0.082821 7 6 0 2.587723 -0.000049 0.207343 8 1 0 2.856515 -0.000015 1.267356 9 1 0 3.494561 -0.000032 -0.423245 10 6 0 -0.814126 0.705811 1.466729 11 1 0 -0.371144 1.245558 2.299904 12 6 0 -1.103205 1.366410 0.286873 13 1 0 -0.964463 2.445366 0.238235 14 6 0 -0.813823 -0.705634 1.466798 15 1 0 -0.370514 -1.245119 2.299966 16 6 0 -1.102682 -1.366380 0.286954 17 1 0 -0.963631 -2.445299 0.238371 18 6 0 -2.082621 0.778645 -0.707792 19 1 0 -1.882127 1.171294 -1.713747 20 1 0 -3.087789 1.139830 -0.450155 21 6 0 -2.082734 -0.779019 -0.707336 22 1 0 -1.883119 -1.172274 -1.713221 23 1 0 -3.087737 -1.139891 -0.448618 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534404 0.9989796 0.9273662 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 649.1377300234 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: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\E2Endo_TS631Gd_MO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000200 0.000029 0.000049 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.490586527 A.U. after 7 cycles NFock= 7 Conv=0.81D-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 8 -0.000026432 -0.000033317 -0.000000253 2 6 -0.000003802 0.000003935 -0.000007567 3 1 0.000000803 -0.000000774 -0.000001538 4 6 0.000017363 0.000005431 -0.000000523 5 1 -0.000001733 0.000003024 -0.000000053 6 8 0.000016092 -0.000028371 0.000001755 7 6 -0.000003364 0.000046748 0.000005278 8 1 -0.000000325 -0.000004146 0.000004534 9 1 -0.000001335 0.000007632 0.000002965 10 6 0.000001959 0.000001287 -0.000000627 11 1 0.000000053 -0.000000251 -0.000000625 12 6 -0.000001871 0.000001270 0.000001957 13 1 -0.000001859 0.000000613 0.000002182 14 6 0.000006775 0.000000714 -0.000004515 15 1 -0.000001417 0.000000358 -0.000000162 16 6 -0.000004935 -0.000003164 0.000005171 17 1 -0.000001074 -0.000000353 0.000002482 18 6 0.000000288 -0.000000845 -0.000002443 19 1 0.000000388 -0.000000490 -0.000001139 20 1 0.000000849 0.000000266 -0.000000710 21 6 0.000000019 0.000000579 -0.000001132 22 1 0.000003058 0.000001497 -0.000001217 23 1 0.000000500 -0.000001641 -0.000003819 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046748 RMS 0.000009203 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000030930 RMS 0.000004172 Search for a saddle point. Step number 15 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 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03856 0.00053 0.00228 0.00362 0.00507 Eigenvalues --- 0.01346 0.01423 0.01505 0.01627 0.02259 Eigenvalues --- 0.02448 0.02527 0.02651 0.03192 0.03545 Eigenvalues --- 0.03630 0.04080 0.04355 0.04668 0.05030 Eigenvalues --- 0.05195 0.05457 0.06086 0.07206 0.07456 Eigenvalues --- 0.07506 0.07957 0.08527 0.09082 0.09545 Eigenvalues --- 0.09769 0.10238 0.10657 0.11043 0.11806 Eigenvalues --- 0.11868 0.12669 0.14569 0.18607 0.18889 Eigenvalues --- 0.23194 0.25492 0.25846 0.25893 0.28656 Eigenvalues --- 0.29201 0.29884 0.30412 0.31511 0.31881 Eigenvalues --- 0.31916 0.32797 0.34000 0.35269 0.35271 Eigenvalues --- 0.35973 0.36065 0.37633 0.38792 0.39166 Eigenvalues --- 0.41541 0.41600 0.43841 Eigenvectors required to have negative eigenvalues: R6 R8 D7 D11 D16 1 0.56831 0.55675 0.17630 -0.16815 -0.16189 D2 R4 D45 D61 D64 1 0.15462 -0.12210 -0.11859 0.11657 0.11342 RFO step: Lambda0=6.378426502D-10 Lambda=-5.23173977D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00049083 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63221 -0.00001 0.00000 -0.00013 -0.00013 2.63208 R2 2.68423 0.00003 0.00000 0.00028 0.00028 2.68451 R3 2.04355 0.00000 0.00000 0.00002 0.00002 2.04356 R4 2.61423 0.00000 0.00000 0.00003 0.00003 2.61426 R5 2.63209 0.00000 0.00000 0.00003 0.00003 2.63212 R6 4.34885 0.00000 0.00000 -0.00071 -0.00071 4.34814 R7 2.04356 0.00000 0.00000 -0.00001 -0.00001 2.04355 R8 4.34804 0.00000 0.00000 0.00049 0.00049 4.34853 R9 2.68454 -0.00003 0.00000 -0.00025 -0.00025 2.68429 R10 2.06653 0.00000 0.00000 0.00001 0.00001 2.06654 R11 2.08727 0.00000 0.00000 -0.00002 -0.00002 2.08725 R12 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R13 2.61303 0.00000 0.00000 0.00004 0.00004 2.61308 R14 2.66724 0.00000 0.00000 -0.00003 -0.00003 2.66722 R15 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R16 2.86222 0.00000 0.00000 0.00002 0.00002 2.86224 R17 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R18 2.61306 0.00000 0.00000 -0.00001 -0.00001 2.61305 R19 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R20 2.86224 0.00000 0.00000 0.00000 0.00000 2.86224 R21 2.07553 0.00000 0.00000 -0.00001 -0.00001 2.07552 R22 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R23 2.94356 0.00000 0.00000 -0.00002 -0.00002 2.94354 R24 2.07552 0.00000 0.00000 0.00001 0.00001 2.07553 R25 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 A1 1.84720 -0.00001 0.00000 -0.00004 -0.00004 1.84716 A2 2.22096 0.00000 0.00000 -0.00010 -0.00010 2.22086 A3 2.03267 0.00000 0.00000 -0.00007 -0.00007 2.03260 A4 1.54576 0.00000 0.00000 0.00041 0.00041 1.54618 A5 1.90160 0.00000 0.00000 -0.00008 -0.00008 1.90152 A6 1.86826 0.00000 0.00000 0.00018 0.00018 1.86844 A7 1.78498 -0.00001 0.00000 -0.00017 -0.00017 1.78481 A8 1.90148 0.00001 0.00000 0.00013 0.00013 1.90161 A9 2.03261 0.00000 0.00000 0.00005 0.00005 2.03265 A10 1.78488 -0.00001 0.00000 0.00002 0.00002 1.78489 A11 2.22091 0.00000 0.00000 -0.00001 -0.00001 2.22089 A12 1.86849 0.00000 0.00000 -0.00018 -0.00018 1.86831 A13 1.54608 0.00000 0.00000 -0.00013 -0.00013 1.54595 A14 1.84709 0.00001 0.00000 0.00017 0.00017 1.84726 A15 1.87257 0.00000 0.00000 0.00006 0.00006 1.87263 A16 1.91228 0.00000 0.00000 -0.00015 -0.00015 1.91213 A17 1.91796 0.00001 0.00000 0.00000 0.00000 1.91796 A18 1.91212 0.00000 0.00000 0.00013 0.00013 1.91226 A19 1.91795 -0.00001 0.00000 -0.00002 -0.00002 1.91793 A20 1.93007 0.00000 0.00000 -0.00002 -0.00002 1.93005 A21 2.09666 0.00000 0.00000 0.00004 0.00004 2.09670 A22 2.09023 0.00000 0.00000 0.00001 0.00001 2.09024 A23 2.06898 0.00000 0.00000 -0.00007 -0.00007 2.06890 A24 1.69846 0.00000 0.00000 0.00007 0.00007 1.69852 A25 1.73625 0.00000 0.00000 0.00000 0.00000 1.73626 A26 1.64373 0.00000 0.00000 0.00034 0.00034 1.64407 A27 2.07698 0.00000 0.00000 -0.00003 -0.00003 2.07695 A28 2.10614 0.00000 0.00000 -0.00014 -0.00014 2.10601 A29 2.02368 0.00000 0.00000 -0.00001 -0.00001 2.02368 A30 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A31 2.06889 0.00000 0.00000 0.00007 0.00007 2.06896 A32 2.09671 0.00000 0.00000 -0.00005 -0.00005 2.09666 A33 1.69864 0.00000 0.00000 -0.00019 -0.00019 1.69846 A34 1.73615 0.00000 0.00000 0.00011 0.00011 1.73626 A35 1.64407 0.00000 0.00000 -0.00026 -0.00026 1.64381 A36 2.07698 0.00000 0.00000 -0.00003 -0.00003 2.07695 A37 2.10596 0.00000 0.00000 0.00017 0.00017 2.10614 A38 2.02369 0.00000 0.00000 0.00000 0.00000 2.02368 A39 1.92272 0.00000 0.00000 0.00004 0.00004 1.92276 A40 1.88601 0.00000 0.00000 -0.00008 -0.00008 1.88593 A41 1.96917 0.00000 0.00000 0.00002 0.00002 1.96918 A42 1.83822 0.00000 0.00000 0.00005 0.00005 1.83827 A43 1.93668 0.00000 0.00000 -0.00002 -0.00002 1.93667 A44 1.90561 0.00000 0.00000 0.00000 0.00000 1.90562 A45 1.96919 0.00000 0.00000 -0.00002 -0.00002 1.96917 A46 1.92278 0.00000 0.00000 -0.00007 -0.00007 1.92271 A47 1.88590 0.00000 0.00000 0.00012 0.00012 1.88602 A48 1.93668 0.00000 0.00000 -0.00002 -0.00002 1.93666 A49 1.90560 0.00000 0.00000 0.00003 0.00003 1.90563 A50 1.83827 0.00000 0.00000 -0.00004 -0.00004 1.83823 D1 -0.18740 0.00000 0.00000 0.00031 0.00031 -0.18710 D2 2.47135 0.00000 0.00000 0.00058 0.00058 2.47193 D3 -2.16100 0.00000 0.00000 0.00045 0.00045 -2.16055 D4 0.30195 0.00000 0.00000 -0.00061 -0.00061 0.30134 D5 2.37647 0.00000 0.00000 -0.00049 -0.00049 2.37598 D6 -1.78273 0.00000 0.00000 -0.00061 -0.00061 -1.78334 D7 2.59256 0.00000 0.00000 -0.00037 -0.00037 2.59219 D8 0.00037 0.00000 0.00000 -0.00072 -0.00072 -0.00035 D9 -1.77262 0.00000 0.00000 -0.00038 -0.00038 -1.77300 D10 -0.00015 0.00000 0.00000 0.00014 0.00014 0.00000 D11 -2.59234 0.00000 0.00000 -0.00020 -0.00020 -2.59254 D12 1.91786 -0.00001 0.00000 0.00013 0.00013 1.91799 D13 -1.91823 0.00001 0.00000 0.00029 0.00029 -1.91794 D14 1.77277 0.00000 0.00000 -0.00006 -0.00006 1.77271 D15 -0.00022 0.00000 0.00000 0.00028 0.00028 0.00006 D16 -2.47159 0.00000 0.00000 -0.00002 -0.00002 -2.47161 D17 0.18761 0.00000 0.00000 -0.00048 -0.00048 0.18712 D18 2.16105 0.00000 0.00000 -0.00039 -0.00039 2.16066 D19 -3.03977 0.00000 0.00000 -0.00010 -0.00010 -3.03987 D20 -0.92560 0.00000 0.00000 -0.00011 -0.00011 -0.92571 D21 1.11982 0.00000 0.00000 -0.00004 -0.00004 1.11978 D22 0.99666 0.00000 0.00000 -0.00019 -0.00019 0.99647 D23 3.11082 0.00000 0.00000 -0.00019 -0.00019 3.11063 D24 -1.12694 0.00000 0.00000 -0.00013 -0.00013 -1.12706 D25 -1.00137 0.00000 0.00000 -0.00009 -0.00009 -1.00146 D26 1.11279 0.00000 0.00000 -0.00010 -0.00010 1.11270 D27 -3.12497 0.00000 0.00000 -0.00003 -0.00003 -3.12500 D28 1.00162 0.00000 0.00000 -0.00016 -0.00016 1.00146 D29 -1.11257 0.00000 0.00000 -0.00011 -0.00011 -1.11268 D30 3.12513 0.00000 0.00000 -0.00007 -0.00007 3.12507 D31 -0.99631 0.00000 0.00000 -0.00025 -0.00025 -0.99655 D32 -3.11050 0.00000 0.00000 -0.00019 -0.00019 -3.11069 D33 1.12720 0.00000 0.00000 -0.00015 -0.00015 1.12705 D34 3.04001 0.00000 0.00000 -0.00014 -0.00014 3.03987 D35 0.92582 0.00000 0.00000 -0.00009 -0.00009 0.92573 D36 -1.11966 0.00000 0.00000 -0.00005 -0.00005 -1.11971 D37 -0.30202 0.00000 0.00000 0.00067 0.00067 -0.30136 D38 -2.37665 0.00000 0.00000 0.00073 0.00073 -2.37592 D39 1.78266 0.00000 0.00000 0.00069 0.00069 1.78334 D40 1.73982 0.00000 0.00000 -0.00020 -0.00020 1.73962 D41 -0.09505 0.00000 0.00000 -0.00024 -0.00024 -0.09529 D42 -2.81030 0.00000 0.00000 0.00021 0.00021 -2.81009 D43 -1.15224 0.00000 0.00000 -0.00015 -0.00015 -1.15239 D44 -2.98711 0.00000 0.00000 -0.00019 -0.00019 -2.98730 D45 0.58083 0.00000 0.00000 0.00026 0.00026 0.58109 D46 -0.00012 0.00000 0.00000 0.00020 0.00020 0.00008 D47 -2.89304 0.00000 0.00000 0.00010 0.00010 -2.89294 D48 2.89288 0.00000 0.00000 0.00015 0.00015 2.89303 D49 -0.00004 0.00000 0.00000 0.00006 0.00006 0.00002 D50 -0.96113 0.00000 0.00000 -0.00073 -0.00073 -0.96186 D51 -2.96078 0.00000 0.00000 -0.00076 -0.00076 -2.96154 D52 1.21383 0.00000 0.00000 -0.00071 -0.00071 1.21311 D53 -2.72487 0.00000 0.00000 -0.00099 -0.00099 -2.72587 D54 1.55866 0.00000 0.00000 -0.00102 -0.00102 1.55763 D55 -0.54992 0.00000 0.00000 -0.00098 -0.00098 -0.55090 D56 0.83068 0.00000 0.00000 -0.00055 -0.00055 0.83013 D57 -1.16898 0.00000 0.00000 -0.00058 -0.00058 -1.16956 D58 3.00563 0.00000 0.00000 -0.00054 -0.00054 3.00510 D59 1.15239 0.00000 0.00000 -0.00008 -0.00008 1.15231 D60 2.98726 0.00000 0.00000 -0.00007 -0.00007 2.98719 D61 -0.58115 0.00000 0.00000 0.00031 0.00031 -0.58084 D62 -1.73958 0.00000 0.00000 -0.00018 -0.00018 -1.73976 D63 0.09528 0.00000 0.00000 -0.00017 -0.00017 0.09512 D64 2.81007 0.00000 0.00000 0.00020 0.00020 2.81027 D65 -1.21306 0.00000 0.00000 -0.00067 -0.00067 -1.21373 D66 0.96194 0.00000 0.00000 -0.00076 -0.00076 0.96118 D67 2.96163 0.00000 0.00000 -0.00078 -0.00078 2.96084 D68 0.55108 0.00000 0.00000 -0.00102 -0.00102 0.55006 D69 2.72608 0.00000 0.00000 -0.00111 -0.00111 2.72497 D70 -1.55742 0.00000 0.00000 -0.00113 -0.00113 -1.55855 D71 -3.00492 0.00000 0.00000 -0.00067 -0.00067 -3.00559 D72 -0.82992 0.00000 0.00000 -0.00076 -0.00076 -0.83068 D73 1.16977 0.00000 0.00000 -0.00078 -0.00078 1.16899 D74 -0.00073 0.00000 0.00000 0.00125 0.00125 0.00052 D75 -2.16812 0.00000 0.00000 0.00137 0.00137 -2.16674 D76 2.09649 0.00000 0.00000 0.00141 0.00141 2.09791 D77 2.16657 0.00000 0.00000 0.00130 0.00130 2.16788 D78 -0.00082 0.00000 0.00000 0.00142 0.00142 0.00061 D79 -2.01939 0.00000 0.00000 0.00146 0.00146 -2.01793 D80 -2.09809 0.00000 0.00000 0.00135 0.00135 -2.09674 D81 2.01771 0.00000 0.00000 0.00147 0.00147 2.01918 D82 -0.00086 0.00000 0.00000 0.00151 0.00151 0.00064 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.002533 0.001800 NO RMS Displacement 0.000491 0.001200 YES Predicted change in Energy=-2.583899D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.780499 -1.144161 -0.094476 2 6 0 0.716605 0.691709 -0.871170 3 1 0 0.388775 1.346283 -1.667097 4 6 0 0.716618 -0.691699 -0.871286 5 1 0 0.388531 -1.346167 -1.667187 6 8 0 1.780520 1.143953 -0.094246 7 6 0 2.578723 -0.000066 0.173724 8 1 0 2.876941 -0.000235 1.225844 9 1 0 3.467650 0.000026 -0.481857 10 6 0 -0.785077 0.705616 1.529191 11 1 0 -0.318176 1.245120 2.349358 12 6 0 -1.107663 1.366391 0.358124 13 1 0 -0.970193 2.445332 0.305674 14 6 0 -0.785244 -0.705815 1.529078 15 1 0 -0.318534 -1.245561 2.349198 16 6 0 -1.107951 -1.366388 0.357946 17 1 0 -0.970620 -2.445339 0.305349 18 6 0 -2.115661 0.778992 -0.607803 19 1 0 -1.944772 1.172203 -1.618983 20 1 0 -3.112889 1.139879 -0.320591 21 6 0 -2.115540 -0.778663 -0.608208 22 1 0 -1.943974 -1.171319 -1.619495 23 1 0 -3.112890 -1.139872 -0.321826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.259544 0.000000 3 H 3.257659 1.081407 0.000000 4 C 1.392838 1.383408 2.212276 0.000000 5 H 2.109928 2.212287 2.692449 1.081400 0.000000 6 O 2.288114 1.392857 2.109918 2.259491 3.257679 7 C 1.420580 2.244513 3.161827 2.244513 3.161943 8 H 2.062523 3.089224 4.046380 3.089186 4.046399 9 H 2.075020 2.863257 3.563240 2.863270 3.563456 10 C 3.555299 2.831426 3.464771 3.157510 3.975424 11 H 4.010664 3.427657 4.079452 3.898027 4.831856 12 C 3.853465 2.300937 2.518184 3.012505 3.701142 13 H 4.539922 2.702859 2.635627 3.751204 4.484838 14 C 3.067753 3.157501 3.975546 2.831526 3.464665 15 H 3.223006 3.898115 4.832036 3.427802 4.079389 16 C 2.932100 3.012556 3.701293 2.301145 2.518140 17 H 3.069459 3.751266 4.484963 2.703053 2.635596 18 C 4.375166 2.845823 2.777791 3.202211 3.451024 19 H 4.644061 2.805891 2.340525 3.334094 3.433484 20 H 5.404924 3.894743 3.757304 4.280546 4.500409 21 C 3.946723 3.201904 3.450831 2.845680 2.777385 22 H 4.024688 3.333099 3.432536 2.805103 2.339535 23 H 4.898669 4.280362 4.500264 3.894599 3.756661 6 7 8 9 10 6 O 0.000000 7 C 1.420463 0.000000 8 H 2.062509 1.093568 0.000000 9 H 2.074902 1.104526 1.806981 0.000000 10 C 3.067568 3.694649 3.741740 4.756875 0.000000 11 H 3.222726 3.830913 3.608596 4.888611 1.087077 12 C 2.931846 3.935816 4.300892 4.848300 1.382781 13 H 3.069194 4.311867 4.650587 5.127785 2.134918 14 C 3.555273 3.694772 3.741843 4.757014 1.411431 15 H 4.010764 3.831194 3.608853 4.888922 2.167295 16 C 3.853512 3.936031 4.301044 4.848555 2.401929 17 H 4.539986 4.312137 4.650761 5.128133 3.385371 18 C 3.946792 4.822339 5.375456 5.638795 2.518448 19 H 4.025348 5.004999 5.719840 5.653439 3.387269 20 H 4.898643 5.825656 6.290420 6.680477 3.004827 21 C 4.374917 4.822213 5.375366 5.638647 2.922617 22 H 4.643138 5.004224 5.719145 5.652606 3.844497 23 H 5.404916 5.825735 6.290638 6.680456 3.500115 11 12 13 14 15 11 H 0.000000 12 C 2.145463 0.000000 13 H 2.458106 1.088927 0.000000 14 C 2.167293 2.401900 3.385359 0.000000 15 H 2.490681 3.377780 4.268882 1.087079 0.000000 16 C 3.377786 2.732779 3.814567 1.382768 2.145429 17 H 4.268858 3.814558 4.890671 2.134906 2.458049 18 C 3.491852 1.514633 2.218834 2.922485 4.009032 19 H 4.289390 2.155786 2.504988 3.844704 4.923078 20 H 3.866539 2.129060 2.586032 3.499399 4.541643 21 C 4.009166 2.559467 3.541348 2.518529 3.491916 22 H 4.922824 3.324210 4.211258 3.387162 4.289300 23 H 4.542449 3.280949 4.223576 3.005360 3.867035 16 17 18 19 20 16 C 0.000000 17 H 1.088927 0.000000 18 C 2.559454 3.541365 0.000000 19 H 3.324600 4.211726 1.098319 0.000000 20 H 3.280482 4.223139 1.098724 1.746816 0.000000 21 C 1.514631 2.218836 1.557655 2.203794 2.181337 22 H 2.155750 2.505108 2.203795 2.343523 2.897439 23 H 2.129126 2.585906 2.181350 2.897035 2.279751 21 22 23 21 C 0.000000 22 H 1.098324 0.000000 23 H 1.098724 1.746796 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 8 0 1.797217 -1.144088 -0.083023 2 6 0 0.755764 0.691591 -0.889991 3 1 0 0.450674 1.346006 -1.695039 4 6 0 0.755840 -0.691817 -0.889857 5 1 0 0.450549 -1.346443 -1.694648 6 8 0 1.797133 1.144026 -0.083205 7 6 0 2.587441 0.000094 0.207564 8 1 0 2.855616 0.000129 1.267740 9 1 0 3.494654 0.000112 -0.422470 10 6 0 -0.813578 0.705857 1.466687 11 1 0 -0.370216 1.245530 2.299704 12 6 0 -1.102757 1.366406 0.286800 13 1 0 -0.963898 2.445344 0.238086 14 6 0 -0.813681 -0.705575 1.466825 15 1 0 -0.370461 -1.245151 2.299985 16 6 0 -1.102922 -1.366373 0.287109 17 1 0 -0.964104 -2.445327 0.238633 18 6 0 -2.082850 0.778784 -0.707297 19 1 0 -1.883289 1.171822 -1.713279 20 1 0 -3.087860 1.139674 -0.448628 21 6 0 -2.082651 -0.778871 -0.707417 22 1 0 -1.882376 -1.171701 -1.713345 23 1 0 -3.087726 -1.140077 -0.449450 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534170 0.9990660 0.9274409 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 649.1471459515 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: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\E2Endo_TS631Gd_MO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000009 -0.000034 0.000020 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.490586533 A.U. after 7 cycles NFock= 7 Conv=0.71D-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 8 0.000010903 0.000026999 0.000002169 2 6 -0.000005354 -0.000009736 -0.000005451 3 1 -0.000004314 -0.000001370 0.000001577 4 6 -0.000007386 0.000001004 -0.000004450 5 1 0.000003526 -0.000000726 -0.000001025 6 8 -0.000006910 0.000021693 0.000007150 7 6 0.000006757 -0.000033555 0.000005966 8 1 0.000000984 0.000004103 0.000002885 9 1 0.000000872 -0.000007856 0.000001833 10 6 0.000000730 0.000001945 -0.000004596 11 1 -0.000001742 0.000000721 0.000000023 12 6 -0.000000539 0.000000513 0.000004250 13 1 0.000001166 -0.000000383 -0.000000299 14 6 -0.000002918 -0.000001987 0.000002047 15 1 -0.000001367 0.000000335 -0.000000483 16 6 0.000001217 -0.000000176 -0.000005421 17 1 -0.000001159 -0.000000182 0.000000083 18 6 0.000001566 0.000001446 -0.000000538 19 1 0.000002297 -0.000000302 -0.000000701 20 1 0.000000238 0.000000928 -0.000002797 21 6 0.000002003 -0.000002675 -0.000001742 22 1 -0.000001012 -0.000001022 -0.000000528 23 1 0.000000441 0.000000282 0.000000047 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033555 RMS 0.000006728 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000022976 RMS 0.000003282 Search for a saddle point. Step number 16 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 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03831 0.00015 0.00202 0.00366 0.00499 Eigenvalues --- 0.01345 0.01422 0.01504 0.01630 0.02256 Eigenvalues --- 0.02449 0.02525 0.02635 0.03190 0.03545 Eigenvalues --- 0.03632 0.04080 0.04354 0.04667 0.04974 Eigenvalues --- 0.05196 0.05453 0.05941 0.07206 0.07453 Eigenvalues --- 0.07507 0.07957 0.08526 0.09065 0.09542 Eigenvalues --- 0.09804 0.10256 0.10657 0.11054 0.11806 Eigenvalues --- 0.11868 0.12674 0.14569 0.18608 0.18868 Eigenvalues --- 0.23190 0.25487 0.25838 0.25892 0.28652 Eigenvalues --- 0.29209 0.29885 0.30411 0.31511 0.31856 Eigenvalues --- 0.31915 0.32807 0.33999 0.35269 0.35271 Eigenvalues --- 0.35973 0.36065 0.37636 0.38792 0.39167 Eigenvalues --- 0.41540 0.41594 0.43841 Eigenvectors required to have negative eigenvalues: R6 R8 D7 D11 D16 1 0.56973 0.55382 0.17800 -0.16945 -0.16007 D2 R4 D45 D61 D64 1 0.15211 -0.12198 -0.11889 0.11630 0.11409 RFO step: Lambda0=3.890134742D-12 Lambda=-1.72516569D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00018490 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63208 0.00000 0.00000 0.00002 0.00002 2.63210 R2 2.68451 -0.00002 0.00000 -0.00016 -0.00016 2.68434 R3 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R4 2.61426 -0.00001 0.00000 -0.00002 -0.00002 2.61424 R5 2.63212 0.00001 0.00000 0.00004 0.00004 2.63216 R6 4.34814 0.00000 0.00000 -0.00005 -0.00005 4.34810 R7 2.04355 0.00000 0.00000 0.00000 0.00000 2.04355 R8 4.34853 0.00000 0.00000 -0.00001 -0.00001 4.34853 R9 2.68429 0.00002 0.00000 0.00017 0.00017 2.68445 R10 2.06654 0.00000 0.00000 0.00001 0.00001 2.06655 R11 2.08725 0.00000 0.00000 0.00000 0.00000 2.08725 R12 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R13 2.61308 0.00000 0.00000 -0.00001 -0.00001 2.61306 R14 2.66722 0.00000 0.00000 0.00000 0.00000 2.66722 R15 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R16 2.86224 0.00000 0.00000 0.00000 0.00000 2.86224 R17 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R18 2.61305 0.00000 0.00000 0.00000 0.00000 2.61306 R19 2.05777 0.00000 0.00000 0.00000 0.00000 2.05778 R20 2.86224 0.00000 0.00000 -0.00001 -0.00001 2.86223 R21 2.07552 0.00000 0.00000 0.00000 0.00000 2.07552 R22 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R23 2.94354 0.00000 0.00000 0.00001 0.00001 2.94355 R24 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 R25 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 A1 1.84716 0.00001 0.00000 0.00009 0.00009 1.84725 A2 2.22086 0.00000 0.00000 -0.00003 -0.00003 2.22083 A3 2.03260 0.00000 0.00000 0.00002 0.00002 2.03262 A4 1.54618 0.00000 0.00000 0.00000 0.00000 1.54618 A5 1.90152 0.00000 0.00000 0.00006 0.00006 1.90158 A6 1.86844 0.00000 0.00000 -0.00002 -0.00002 1.86843 A7 1.78481 0.00000 0.00000 -0.00008 -0.00008 1.78473 A8 1.90161 0.00000 0.00000 -0.00007 -0.00007 1.90153 A9 2.03265 0.00000 0.00000 0.00001 0.00001 2.03266 A10 1.78489 0.00000 0.00000 0.00002 0.00002 1.78491 A11 2.22089 0.00000 0.00000 0.00005 0.00005 2.22094 A12 1.86831 0.00000 0.00000 0.00003 0.00003 1.86834 A13 1.54595 0.00000 0.00000 -0.00001 -0.00001 1.54594 A14 1.84726 0.00000 0.00000 -0.00006 -0.00006 1.84720 A15 1.87263 -0.00001 0.00000 -0.00002 -0.00002 1.87260 A16 1.91213 0.00001 0.00000 0.00009 0.00009 1.91223 A17 1.91796 -0.00001 0.00000 -0.00002 -0.00002 1.91794 A18 1.91226 0.00000 0.00000 -0.00007 -0.00007 1.91218 A19 1.91793 0.00001 0.00000 0.00003 0.00003 1.91796 A20 1.93005 0.00000 0.00000 -0.00001 -0.00001 1.93004 A21 2.09670 0.00000 0.00000 -0.00001 -0.00001 2.09670 A22 2.09024 0.00000 0.00000 0.00000 0.00000 2.09025 A23 2.06890 0.00000 0.00000 0.00002 0.00002 2.06892 A24 1.69852 0.00000 0.00000 0.00005 0.00005 1.69857 A25 1.73626 0.00000 0.00000 -0.00005 -0.00005 1.73621 A26 1.64407 0.00000 0.00000 -0.00003 -0.00003 1.64404 A27 2.07695 0.00000 0.00000 -0.00001 -0.00001 2.07694 A28 2.10601 0.00000 0.00000 -0.00001 -0.00001 2.10600 A29 2.02368 0.00000 0.00000 0.00003 0.00003 2.02371 A30 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A31 2.06896 0.00000 0.00000 -0.00001 -0.00001 2.06895 A32 2.09666 0.00000 0.00000 0.00000 0.00000 2.09667 A33 1.69846 0.00000 0.00000 -0.00006 -0.00006 1.69840 A34 1.73626 0.00000 0.00000 0.00005 0.00005 1.73631 A35 1.64381 0.00000 0.00000 0.00003 0.00003 1.64384 A36 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A37 2.10614 0.00000 0.00000 0.00001 0.00001 2.10614 A38 2.02368 0.00000 0.00000 -0.00001 -0.00001 2.02367 A39 1.92276 0.00000 0.00000 0.00000 0.00000 1.92276 A40 1.88593 0.00000 0.00000 0.00001 0.00001 1.88594 A41 1.96918 0.00000 0.00000 -0.00001 -0.00001 1.96917 A42 1.83827 0.00000 0.00000 0.00000 0.00000 1.83827 A43 1.93667 0.00000 0.00000 -0.00001 -0.00001 1.93666 A44 1.90562 0.00000 0.00000 0.00001 0.00001 1.90562 A45 1.96917 0.00000 0.00000 0.00001 0.00001 1.96917 A46 1.92271 0.00000 0.00000 0.00000 0.00000 1.92271 A47 1.88602 0.00000 0.00000 -0.00001 -0.00001 1.88601 A48 1.93666 0.00000 0.00000 0.00002 0.00002 1.93668 A49 1.90563 0.00000 0.00000 -0.00001 -0.00001 1.90562 A50 1.83823 0.00000 0.00000 0.00000 0.00000 1.83823 D1 -0.18710 0.00000 0.00000 -0.00022 -0.00022 -0.18732 D2 2.47193 0.00000 0.00000 -0.00024 -0.00024 2.47169 D3 -2.16055 0.00000 0.00000 -0.00023 -0.00023 -2.16078 D4 0.30134 0.00000 0.00000 0.00011 0.00011 0.30145 D5 2.37598 0.00000 0.00000 0.00006 0.00006 2.37604 D6 -1.78334 0.00000 0.00000 0.00010 0.00010 -1.78324 D7 2.59219 0.00000 0.00000 0.00034 0.00034 2.59253 D8 -0.00035 0.00000 0.00000 0.00038 0.00038 0.00003 D9 -1.77300 0.00000 0.00000 0.00034 0.00034 -1.77266 D10 0.00000 0.00000 0.00000 0.00023 0.00023 0.00023 D11 -2.59254 0.00000 0.00000 0.00027 0.00027 -2.59227 D12 1.91799 0.00000 0.00000 0.00024 0.00024 1.91823 D13 -1.91794 0.00000 0.00000 0.00031 0.00031 -1.91763 D14 1.77271 0.00000 0.00000 0.00035 0.00035 1.77306 D15 0.00006 0.00000 0.00000 0.00031 0.00031 0.00037 D16 -2.47161 0.00000 0.00000 -0.00025 -0.00025 -2.47186 D17 0.18712 0.00000 0.00000 -0.00018 -0.00018 0.18695 D18 2.16066 0.00000 0.00000 -0.00021 -0.00021 2.16044 D19 -3.03987 0.00000 0.00000 -0.00033 -0.00033 -3.04019 D20 -0.92571 0.00000 0.00000 -0.00033 -0.00033 -0.92605 D21 1.11978 0.00000 0.00000 -0.00032 -0.00032 1.11946 D22 0.99647 0.00000 0.00000 -0.00029 -0.00029 0.99618 D23 3.11063 0.00000 0.00000 -0.00030 -0.00030 3.11033 D24 -1.12706 0.00000 0.00000 -0.00028 -0.00028 -1.12735 D25 -1.00146 0.00000 0.00000 -0.00031 -0.00031 -1.00177 D26 1.11270 0.00000 0.00000 -0.00032 -0.00032 1.11238 D27 -3.12500 0.00000 0.00000 -0.00031 -0.00031 -3.12530 D28 1.00146 0.00000 0.00000 -0.00035 -0.00035 1.00111 D29 -1.11268 0.00000 0.00000 -0.00034 -0.00034 -1.11302 D30 3.12507 0.00000 0.00000 -0.00034 -0.00034 3.12472 D31 -0.99655 0.00000 0.00000 -0.00029 -0.00029 -0.99684 D32 -3.11069 0.00000 0.00000 -0.00028 -0.00028 -3.11097 D33 1.12705 0.00000 0.00000 -0.00028 -0.00028 1.12677 D34 3.03987 0.00000 0.00000 -0.00034 -0.00034 3.03953 D35 0.92573 0.00000 0.00000 -0.00033 -0.00033 0.92540 D36 -1.11971 0.00000 0.00000 -0.00033 -0.00033 -1.12004 D37 -0.30136 0.00000 0.00000 0.00005 0.00005 -0.30131 D38 -2.37592 0.00000 0.00000 -0.00001 -0.00001 -2.37592 D39 1.78334 0.00000 0.00000 0.00003 0.00003 1.78337 D40 1.73962 0.00000 0.00000 0.00003 0.00003 1.73965 D41 -0.09529 0.00000 0.00000 0.00006 0.00006 -0.09523 D42 -2.81009 0.00000 0.00000 0.00003 0.00003 -2.81006 D43 -1.15239 0.00000 0.00000 -0.00003 -0.00003 -1.15242 D44 -2.98730 0.00000 0.00000 0.00000 0.00000 -2.98730 D45 0.58109 0.00000 0.00000 -0.00004 -0.00004 0.58105 D46 0.00008 0.00000 0.00000 -0.00001 -0.00001 0.00007 D47 -2.89294 0.00000 0.00000 0.00003 0.00003 -2.89290 D48 2.89303 0.00000 0.00000 0.00005 0.00005 2.89309 D49 0.00002 0.00000 0.00000 0.00009 0.00009 0.00011 D50 -0.96186 0.00000 0.00000 -0.00003 -0.00003 -0.96188 D51 -2.96154 0.00000 0.00000 -0.00003 -0.00003 -2.96157 D52 1.21311 0.00000 0.00000 -0.00004 -0.00004 1.21307 D53 -2.72587 0.00000 0.00000 -0.00007 -0.00007 -2.72593 D54 1.55763 0.00000 0.00000 -0.00007 -0.00007 1.55756 D55 -0.55090 0.00000 0.00000 -0.00008 -0.00008 -0.55098 D56 0.83013 0.00000 0.00000 -0.00009 -0.00009 0.83003 D57 -1.16956 0.00000 0.00000 -0.00010 -0.00010 -1.16966 D58 3.00510 0.00000 0.00000 -0.00011 -0.00011 3.00499 D59 1.15231 0.00000 0.00000 -0.00004 -0.00004 1.15227 D60 2.98719 0.00000 0.00000 -0.00001 -0.00001 2.98718 D61 -0.58084 0.00000 0.00000 -0.00004 -0.00004 -0.58088 D62 -1.73976 0.00000 0.00000 0.00000 0.00000 -1.73976 D63 0.09512 0.00000 0.00000 0.00003 0.00003 0.09514 D64 2.81027 0.00000 0.00000 0.00000 0.00000 2.81027 D65 -1.21373 0.00000 0.00000 -0.00003 -0.00003 -1.21377 D66 0.96118 0.00000 0.00000 0.00000 0.00000 0.96118 D67 2.96084 0.00000 0.00000 -0.00001 -0.00001 2.96083 D68 0.55006 0.00000 0.00000 -0.00008 -0.00008 0.54998 D69 2.72497 0.00000 0.00000 -0.00005 -0.00005 2.72492 D70 -1.55855 0.00000 0.00000 -0.00006 -0.00006 -1.55861 D71 -3.00559 0.00000 0.00000 -0.00010 -0.00010 -3.00569 D72 -0.83068 0.00000 0.00000 -0.00007 -0.00007 -0.83075 D73 1.16899 0.00000 0.00000 -0.00008 -0.00008 1.16891 D74 0.00052 0.00000 0.00000 0.00013 0.00013 0.00066 D75 -2.16674 0.00000 0.00000 0.00011 0.00011 -2.16664 D76 2.09791 0.00000 0.00000 0.00011 0.00011 2.09802 D77 2.16788 0.00000 0.00000 0.00012 0.00012 2.16800 D78 0.00061 0.00000 0.00000 0.00010 0.00010 0.00071 D79 -2.01793 0.00000 0.00000 0.00010 0.00010 -2.01783 D80 -2.09674 0.00000 0.00000 0.00012 0.00012 -2.09662 D81 2.01918 0.00000 0.00000 0.00010 0.00010 2.01927 D82 0.00064 0.00000 0.00000 0.00010 0.00010 0.00074 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001042 0.001800 YES RMS Displacement 0.000185 0.001200 YES Predicted change in Energy=-8.623927D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.3928 -DE/DX = 0.0 ! ! R2 R(1,7) 1.4206 -DE/DX = 0.0 ! ! R3 R(2,3) 1.0814 -DE/DX = 0.0 ! ! R4 R(2,4) 1.3834 -DE/DX = 0.0 ! ! R5 R(2,6) 1.3929 -DE/DX = 0.0 ! ! R6 R(2,12) 2.3009 -DE/DX = 0.0 ! ! R7 R(4,5) 1.0814 -DE/DX = 0.0 ! ! R8 R(4,16) 2.3011 -DE/DX = 0.0 ! ! R9 R(6,7) 1.4205 -DE/DX = 0.0 ! ! R10 R(7,8) 1.0936 -DE/DX = 0.0 ! ! R11 R(7,9) 1.1045 -DE/DX = 0.0 ! ! R12 R(10,11) 1.0871 -DE/DX = 0.0 ! ! R13 R(10,12) 1.3828 -DE/DX = 0.0 ! ! R14 R(10,14) 1.4114 -DE/DX = 0.0 ! ! R15 R(12,13) 1.0889 -DE/DX = 0.0 ! ! R16 R(12,18) 1.5146 -DE/DX = 0.0 ! ! R17 R(14,15) 1.0871 -DE/DX = 0.0 ! ! R18 R(14,16) 1.3828 -DE/DX = 0.0 ! ! R19 R(16,17) 1.0889 -DE/DX = 0.0 ! ! R20 R(16,21) 1.5146 -DE/DX = 0.0 ! ! R21 R(18,19) 1.0983 -DE/DX = 0.0 ! ! R22 R(18,20) 1.0987 -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(4,1,7) 105.8347 -DE/DX = 0.0 ! ! A2 A(3,2,4) 127.246 -DE/DX = 0.0 ! ! A3 A(3,2,6) 116.4596 -DE/DX = 0.0 ! ! A4 A(3,2,12) 88.5895 -DE/DX = 0.0 ! ! A5 A(4,2,6) 108.9491 -DE/DX = 0.0 ! ! A6 A(4,2,12) 107.054 -DE/DX = 0.0 ! ! A7 A(6,2,12) 102.2623 -DE/DX = 0.0 ! ! A8 A(1,4,2) 108.954 -DE/DX = 0.0 ! ! A9 A(1,4,5) 116.4625 -DE/DX = 0.0 ! ! A10 A(1,4,16) 102.2668 -DE/DX = 0.0 ! ! A11 A(2,4,5) 127.2478 -DE/DX = 0.0 ! ! A12 A(2,4,16) 107.0463 -DE/DX = 0.0 ! ! A13 A(5,4,16) 88.5762 -DE/DX = 0.0 ! ! A14 A(2,6,7) 105.84 -DE/DX = 0.0 ! ! A15 A(1,7,6) 107.2936 -DE/DX = 0.0 ! ! A16 A(1,7,8) 109.5572 -DE/DX = 0.0 ! ! A17 A(1,7,9) 109.8908 -DE/DX = 0.0 ! ! A18 A(6,7,8) 109.5642 -DE/DX = 0.0 ! ! A19 A(6,7,9) 109.8895 -DE/DX = 0.0 ! ! A20 A(8,7,9) 110.5836 -DE/DX = 0.0 ! ! A21 A(11,10,12) 120.1322 -DE/DX = 0.0 ! ! A22 A(11,10,14) 119.7621 -DE/DX = 0.0 ! ! A23 A(12,10,14) 118.5395 -DE/DX = 0.0 ! ! A24 A(2,12,10) 97.3183 -DE/DX = 0.0 ! ! A25 A(2,12,13) 99.4803 -DE/DX = 0.0 ! ! A26 A(2,12,18) 94.1984 -DE/DX = 0.0 ! ! A27 A(10,12,13) 119.0006 -DE/DX = 0.0 ! ! A28 A(10,12,18) 120.6653 -DE/DX = 0.0 ! ! A29 A(13,12,18) 115.9482 -DE/DX = 0.0 ! ! A30 A(10,14,15) 119.7621 -DE/DX = 0.0 ! ! A31 A(10,14,16) 118.5427 -DE/DX = 0.0 ! ! A32 A(15,14,16) 120.1299 -DE/DX = 0.0 ! ! A33 A(4,16,14) 97.3145 -DE/DX = 0.0 ! ! A34 A(4,16,17) 99.4805 -DE/DX = 0.0 ! ! A35 A(4,16,21) 94.1834 -DE/DX = 0.0 ! ! A36 A(14,16,17) 119.0006 -DE/DX = 0.0 ! ! A37 A(14,16,21) 120.6727 -DE/DX = 0.0 ! ! A38 A(17,16,21) 115.9484 -DE/DX = 0.0 ! ! A39 A(12,18,19) 110.1661 -DE/DX = 0.0 ! ! A40 A(12,18,20) 108.0557 -DE/DX = 0.0 ! ! A41 A(12,18,21) 112.8258 -DE/DX = 0.0 ! ! A42 A(19,18,20) 105.3248 -DE/DX = 0.0 ! ! A43 A(19,18,21) 110.9628 -DE/DX = 0.0 ! ! A44 A(20,18,21) 109.1837 -DE/DX = 0.0 ! ! A45 A(16,21,18) 112.825 -DE/DX = 0.0 ! ! A46 A(16,21,22) 110.1631 -DE/DX = 0.0 ! ! A47 A(16,21,23) 108.061 -DE/DX = 0.0 ! ! A48 A(18,21,22) 110.9625 -DE/DX = 0.0 ! ! A49 A(18,21,23) 109.1847 -DE/DX = 0.0 ! ! A50 A(22,21,23) 105.3229 -DE/DX = 0.0 ! ! D1 D(7,1,4,2) -10.7199 -DE/DX = 0.0 ! ! D2 D(7,1,4,5) 141.6312 -DE/DX = 0.0 ! ! D3 D(7,1,4,16) -123.7904 -DE/DX = 0.0 ! ! D4 D(4,1,7,6) 17.2657 -DE/DX = 0.0 ! ! D5 D(4,1,7,8) 136.1336 -DE/DX = 0.0 ! ! D6 D(4,1,7,9) -102.178 -DE/DX = 0.0 ! ! D7 D(3,2,4,1) 148.5213 -DE/DX = 0.0 ! ! D8 D(3,2,4,5) -0.0201 -DE/DX = 0.0 ! ! D9 D(3,2,4,16) -101.5855 -DE/DX = 0.0 ! ! D10 D(6,2,4,1) -0.0002 -DE/DX = 0.0 ! ! D11 D(6,2,4,5) -148.5416 -DE/DX = 0.0 ! ! D12 D(6,2,4,16) 109.893 -DE/DX = 0.0 ! ! D13 D(12,2,4,1) -109.8897 -DE/DX = 0.0 ! ! D14 D(12,2,4,5) 101.5689 -DE/DX = 0.0 ! ! D15 D(12,2,4,16) 0.0034 -DE/DX = 0.0 ! ! D16 D(3,2,6,7) -141.6127 -DE/DX = 0.0 ! ! D17 D(4,2,6,7) 10.7214 -DE/DX = 0.0 ! ! D18 D(12,2,6,7) 123.7966 -DE/DX = 0.0 ! ! D19 D(3,2,12,10) -174.1717 -DE/DX = 0.0 ! ! D20 D(3,2,12,13) -53.0395 -DE/DX = 0.0 ! ! D21 D(3,2,12,18) 64.1586 -DE/DX = 0.0 ! ! D22 D(4,2,12,10) 57.0937 -DE/DX = 0.0 ! ! D23 D(4,2,12,13) 178.2259 -DE/DX = 0.0 ! ! D24 D(4,2,12,18) -64.576 -DE/DX = 0.0 ! ! D25 D(6,2,12,10) -57.3795 -DE/DX = 0.0 ! ! D26 D(6,2,12,13) 63.7527 -DE/DX = 0.0 ! ! D27 D(6,2,12,18) -179.0492 -DE/DX = 0.0 ! ! D28 D(1,4,16,14) 57.3793 -DE/DX = 0.0 ! ! D29 D(1,4,16,17) -63.7519 -DE/DX = 0.0 ! ! D30 D(1,4,16,21) 179.0531 -DE/DX = 0.0 ! ! D31 D(2,4,16,14) -57.0984 -DE/DX = 0.0 ! ! D32 D(2,4,16,17) -178.2296 -DE/DX = 0.0 ! ! D33 D(2,4,16,21) 64.5754 -DE/DX = 0.0 ! ! D34 D(5,4,16,14) 174.1718 -DE/DX = 0.0 ! ! D35 D(5,4,16,17) 53.0406 -DE/DX = 0.0 ! ! D36 D(5,4,16,21) -64.1545 -DE/DX = 0.0 ! ! D37 D(2,6,7,1) -17.2665 -DE/DX = 0.0 ! ! D38 D(2,6,7,8) -136.1299 -DE/DX = 0.0 ! ! D39 D(2,6,7,9) 102.178 -DE/DX = 0.0 ! ! D40 D(11,10,12,2) 99.6729 -DE/DX = 0.0 ! ! D41 D(11,10,12,13) -5.4599 -DE/DX = 0.0 ! ! D42 D(11,10,12,18) -161.0064 -DE/DX = 0.0 ! ! D43 D(14,10,12,2) -66.027 -DE/DX = 0.0 ! ! D44 D(14,10,12,13) -171.1598 -DE/DX = 0.0 ! ! D45 D(14,10,12,18) 33.2937 -DE/DX = 0.0 ! ! D46 D(11,10,14,15) 0.0045 -DE/DX = 0.0 ! ! D47 D(11,10,14,16) -165.753 -DE/DX = 0.0 ! ! D48 D(12,10,14,15) 165.7587 -DE/DX = 0.0 ! ! D49 D(12,10,14,16) 0.0011 -DE/DX = 0.0 ! ! D50 D(2,12,18,19) -55.1104 -DE/DX = 0.0 ! ! D51 D(2,12,18,20) -169.6838 -DE/DX = 0.0 ! ! D52 D(2,12,18,21) 69.5063 -DE/DX = 0.0 ! ! D53 D(10,12,18,19) -156.1807 -DE/DX = 0.0 ! ! D54 D(10,12,18,20) 89.2459 -DE/DX = 0.0 ! ! D55 D(10,12,18,21) -31.5641 -DE/DX = 0.0 ! ! D56 D(13,12,18,19) 47.5627 -DE/DX = 0.0 ! ! D57 D(13,12,18,20) -67.0107 -DE/DX = 0.0 ! ! D58 D(13,12,18,21) 172.1793 -DE/DX = 0.0 ! ! D59 D(10,14,16,4) 66.0226 -DE/DX = 0.0 ! ! D60 D(10,14,16,17) 171.1534 -DE/DX = 0.0 ! ! D61 D(10,14,16,21) -33.2797 -DE/DX = 0.0 ! ! D62 D(15,14,16,4) -99.6811 -DE/DX = 0.0 ! ! D63 D(15,14,16,17) 5.4497 -DE/DX = 0.0 ! ! D64 D(15,14,16,21) 161.0166 -DE/DX = 0.0 ! ! D65 D(4,16,21,18) -69.5419 -DE/DX = 0.0 ! ! D66 D(4,16,21,22) 55.0715 -DE/DX = 0.0 ! ! D67 D(4,16,21,23) 169.6438 -DE/DX = 0.0 ! ! D68 D(14,16,21,18) 31.5161 -DE/DX = 0.0 ! ! D69 D(14,16,21,22) 156.1295 -DE/DX = 0.0 ! ! D70 D(14,16,21,23) -89.2982 -DE/DX = 0.0 ! ! D71 D(17,16,21,18) -172.2075 -DE/DX = 0.0 ! ! D72 D(17,16,21,22) -47.5942 -DE/DX = 0.0 ! ! D73 D(17,16,21,23) 66.9782 -DE/DX = 0.0 ! ! D74 D(12,18,21,16) 0.03 -DE/DX = 0.0 ! ! D75 D(12,18,21,22) -124.1453 -DE/DX = 0.0 ! ! D76 D(12,18,21,23) 120.2012 -DE/DX = 0.0 ! ! D77 D(19,18,21,16) 124.2101 -DE/DX = 0.0 ! ! D78 D(19,18,21,22) 0.0348 -DE/DX = 0.0 ! ! D79 D(19,18,21,23) -115.6186 -DE/DX = 0.0 ! ! D80 D(20,18,21,16) -120.1344 -DE/DX = 0.0 ! ! D81 D(20,18,21,22) 115.6903 -DE/DX = 0.0 ! ! D82 D(20,18,21,23) 0.0368 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.780499 -1.144161 -0.094476 2 6 0 0.716605 0.691709 -0.871170 3 1 0 0.388775 1.346283 -1.667097 4 6 0 0.716618 -0.691699 -0.871286 5 1 0 0.388531 -1.346167 -1.667187 6 8 0 1.780520 1.143953 -0.094246 7 6 0 2.578723 -0.000066 0.173724 8 1 0 2.876941 -0.000235 1.225844 9 1 0 3.467650 0.000026 -0.481857 10 6 0 -0.785077 0.705616 1.529191 11 1 0 -0.318176 1.245120 2.349358 12 6 0 -1.107663 1.366391 0.358124 13 1 0 -0.970193 2.445332 0.305674 14 6 0 -0.785244 -0.705815 1.529078 15 1 0 -0.318534 -1.245561 2.349198 16 6 0 -1.107951 -1.366388 0.357946 17 1 0 -0.970620 -2.445339 0.305349 18 6 0 -2.115661 0.778992 -0.607803 19 1 0 -1.944772 1.172203 -1.618983 20 1 0 -3.112889 1.139879 -0.320591 21 6 0 -2.115540 -0.778663 -0.608208 22 1 0 -1.943974 -1.171319 -1.619495 23 1 0 -3.112890 -1.139872 -0.321826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.259544 0.000000 3 H 3.257659 1.081407 0.000000 4 C 1.392838 1.383408 2.212276 0.000000 5 H 2.109928 2.212287 2.692449 1.081400 0.000000 6 O 2.288114 1.392857 2.109918 2.259491 3.257679 7 C 1.420580 2.244513 3.161827 2.244513 3.161943 8 H 2.062523 3.089224 4.046380 3.089186 4.046399 9 H 2.075020 2.863257 3.563240 2.863270 3.563456 10 C 3.555299 2.831426 3.464771 3.157510 3.975424 11 H 4.010664 3.427657 4.079452 3.898027 4.831856 12 C 3.853465 2.300937 2.518184 3.012505 3.701142 13 H 4.539922 2.702859 2.635627 3.751204 4.484838 14 C 3.067753 3.157501 3.975546 2.831526 3.464665 15 H 3.223006 3.898115 4.832036 3.427802 4.079389 16 C 2.932100 3.012556 3.701293 2.301145 2.518140 17 H 3.069459 3.751266 4.484963 2.703053 2.635596 18 C 4.375166 2.845823 2.777791 3.202211 3.451024 19 H 4.644061 2.805891 2.340525 3.334094 3.433484 20 H 5.404924 3.894743 3.757304 4.280546 4.500409 21 C 3.946723 3.201904 3.450831 2.845680 2.777385 22 H 4.024688 3.333099 3.432536 2.805103 2.339535 23 H 4.898669 4.280362 4.500264 3.894599 3.756661 6 7 8 9 10 6 O 0.000000 7 C 1.420463 0.000000 8 H 2.062509 1.093568 0.000000 9 H 2.074902 1.104526 1.806981 0.000000 10 C 3.067568 3.694649 3.741740 4.756875 0.000000 11 H 3.222726 3.830913 3.608596 4.888611 1.087077 12 C 2.931846 3.935816 4.300892 4.848300 1.382781 13 H 3.069194 4.311867 4.650587 5.127785 2.134918 14 C 3.555273 3.694772 3.741843 4.757014 1.411431 15 H 4.010764 3.831194 3.608853 4.888922 2.167295 16 C 3.853512 3.936031 4.301044 4.848555 2.401929 17 H 4.539986 4.312137 4.650761 5.128133 3.385371 18 C 3.946792 4.822339 5.375456 5.638795 2.518448 19 H 4.025348 5.004999 5.719840 5.653439 3.387269 20 H 4.898643 5.825656 6.290420 6.680477 3.004827 21 C 4.374917 4.822213 5.375366 5.638647 2.922617 22 H 4.643138 5.004224 5.719145 5.652606 3.844497 23 H 5.404916 5.825735 6.290638 6.680456 3.500115 11 12 13 14 15 11 H 0.000000 12 C 2.145463 0.000000 13 H 2.458106 1.088927 0.000000 14 C 2.167293 2.401900 3.385359 0.000000 15 H 2.490681 3.377780 4.268882 1.087079 0.000000 16 C 3.377786 2.732779 3.814567 1.382768 2.145429 17 H 4.268858 3.814558 4.890671 2.134906 2.458049 18 C 3.491852 1.514633 2.218834 2.922485 4.009032 19 H 4.289390 2.155786 2.504988 3.844704 4.923078 20 H 3.866539 2.129060 2.586032 3.499399 4.541643 21 C 4.009166 2.559467 3.541348 2.518529 3.491916 22 H 4.922824 3.324210 4.211258 3.387162 4.289300 23 H 4.542449 3.280949 4.223576 3.005360 3.867035 16 17 18 19 20 16 C 0.000000 17 H 1.088927 0.000000 18 C 2.559454 3.541365 0.000000 19 H 3.324600 4.211726 1.098319 0.000000 20 H 3.280482 4.223139 1.098724 1.746816 0.000000 21 C 1.514631 2.218836 1.557655 2.203794 2.181337 22 H 2.155750 2.505108 2.203795 2.343523 2.897439 23 H 2.129126 2.585906 2.181350 2.897035 2.279751 21 22 23 21 C 0.000000 22 H 1.098324 0.000000 23 H 1.098724 1.746796 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 8 0 1.797217 -1.144088 -0.083023 2 6 0 0.755764 0.691591 -0.889991 3 1 0 0.450674 1.346006 -1.695039 4 6 0 0.755840 -0.691817 -0.889857 5 1 0 0.450549 -1.346443 -1.694648 6 8 0 1.797133 1.144026 -0.083205 7 6 0 2.587441 0.000094 0.207564 8 1 0 2.855616 0.000129 1.267740 9 1 0 3.494654 0.000112 -0.422470 10 6 0 -0.813578 0.705857 1.466687 11 1 0 -0.370216 1.245530 2.299704 12 6 0 -1.102757 1.366406 0.286800 13 1 0 -0.963898 2.445344 0.238086 14 6 0 -0.813681 -0.705575 1.466825 15 1 0 -0.370461 -1.245151 2.299985 16 6 0 -1.102922 -1.366373 0.287109 17 1 0 -0.964104 -2.445327 0.238633 18 6 0 -2.082850 0.778784 -0.707297 19 1 0 -1.883289 1.171822 -1.713279 20 1 0 -3.087860 1.139674 -0.448628 21 6 0 -2.082651 -0.778871 -0.707417 22 1 0 -1.882376 -1.171701 -1.713345 23 1 0 -3.087726 -1.140077 -0.449450 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534170 0.9990660 0.9274409 ********************************************************************** 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 -19.16815 -10.28602 -10.23738 -10.23677 Alpha occ. eigenvalues -- -10.18578 -10.18561 -10.18500 -10.18498 -10.16918 Alpha occ. eigenvalues -- -10.16869 -1.10212 -1.00641 -0.83058 -0.76110 Alpha occ. eigenvalues -- -0.73599 -0.72996 -0.64146 -0.60785 -0.60673 Alpha occ. eigenvalues -- -0.58530 -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 -0.34583 Alpha occ. eigenvalues -- -0.32851 -0.32252 -0.31725 -0.27465 -0.19648 Alpha occ. eigenvalues -- -0.19051 Alpha virt. eigenvalues -- -0.00462 0.01543 0.08100 0.10931 0.11268 Alpha virt. eigenvalues -- 0.11965 0.13058 0.13384 0.14566 0.15451 Alpha virt. eigenvalues -- 0.16965 0.17165 0.17519 0.18002 0.19724 Alpha virt. eigenvalues -- 0.20300 0.21250 0.24290 0.24319 0.24789 Alpha virt. eigenvalues -- 0.30577 0.31743 0.32867 0.37584 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 0.58250 Alpha virt. eigenvalues -- 0.58292 0.60597 0.62645 0.64668 0.65172 Alpha virt. eigenvalues -- 0.68028 0.69177 0.72548 0.73815 0.74711 Alpha virt. eigenvalues -- 0.76306 0.80486 0.81303 0.82474 0.83568 Alpha virt. eigenvalues -- 0.84781 0.84912 0.85911 0.86660 0.88230 Alpha virt. eigenvalues -- 0.88805 0.89108 0.89725 0.90402 0.91950 Alpha virt. eigenvalues -- 0.95055 0.96228 0.97337 0.98560 1.01136 Alpha virt. eigenvalues -- 1.05344 1.07611 1.12044 1.12967 1.14032 Alpha virt. eigenvalues -- 1.14810 1.19961 1.20299 1.25152 1.28997 Alpha virt. eigenvalues -- 1.31433 1.32932 1.39992 1.41503 1.44140 Alpha virt. eigenvalues -- 1.46298 1.48672 1.53314 1.56386 1.58415 Alpha virt. eigenvalues -- 1.62900 1.64402 1.67987 1.73242 1.74684 Alpha virt. eigenvalues -- 1.75980 1.79216 1.85800 1.87090 1.89380 Alpha virt. eigenvalues -- 1.89864 1.94417 1.96128 1.96314 1.98887 Alpha virt. eigenvalues -- 2.01317 2.01546 2.02325 2.05925 2.07782 Alpha virt. eigenvalues -- 2.09881 2.11357 2.18125 2.18373 2.23784 Alpha virt. eigenvalues -- 2.26189 2.27821 2.27962 2.31629 2.31861 Alpha virt. eigenvalues -- 2.37240 2.41459 2.44860 2.45989 2.46407 Alpha virt. eigenvalues -- 2.48234 2.51089 2.55042 2.59079 2.63366 Alpha virt. eigenvalues -- 2.64875 2.67413 2.69191 2.70151 2.75475 Alpha virt. eigenvalues -- 2.76760 2.80345 2.88867 2.89675 2.94339 Alpha virt. eigenvalues -- 3.13276 3.13758 4.01189 4.12432 4.12773 Alpha virt. eigenvalues -- 4.22313 4.28836 4.36076 4.37991 4.44863 Alpha virt. eigenvalues -- 4.50900 4.60326 4.87096 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16815 -19.16815 -10.28602 -10.23738 -10.23677 1 1 O 1S 0.94999 0.28806 -0.00006 -0.00003 0.00013 2 2S 0.02462 0.00755 0.00005 0.00011 0.00031 3 2PX -0.00012 -0.00002 -0.00010 0.00010 -0.00007 4 2PY 0.00084 0.00023 0.00000 0.00004 0.00003 5 2PZ -0.00030 -0.00009 -0.00005 0.00003 -0.00003 6 3S 0.01267 0.00357 0.00094 -0.00008 -0.00324 7 3PX -0.00031 -0.00003 0.00058 -0.00043 0.00052 8 3PY 0.00034 0.00020 -0.00045 -0.00072 -0.00023 9 3PZ -0.00022 0.00002 0.00039 0.00015 0.00001 10 4XX -0.00787 -0.00238 -0.00014 -0.00015 0.00034 11 4YY -0.00792 -0.00244 -0.00049 -0.00001 0.00036 12 4ZZ -0.00786 -0.00233 0.00005 -0.00005 0.00033 13 4XY -0.00003 0.00000 -0.00025 0.00004 -0.00016 14 4XZ -0.00002 -0.00002 -0.00017 -0.00030 0.00037 15 4YZ 0.00001 0.00001 -0.00004 0.00014 -0.00014 16 2 C 1S -0.00001 0.00000 -0.00012 0.70196 0.70245 17 2S -0.00002 0.00029 -0.00037 0.03460 0.03562 18 2PX -0.00012 0.00023 0.00006 0.00042 0.00032 19 2PY -0.00002 0.00015 0.00013 0.00028 -0.00007 20 2PZ -0.00009 0.00021 0.00003 0.00052 0.00061 21 3S 0.00082 -0.00193 0.00100 -0.00727 -0.01891 22 3PX 0.00077 -0.00083 0.00084 0.00005 0.00001 23 3PY 0.00018 -0.00065 -0.00051 -0.00055 0.00447 24 3PZ 0.00068 -0.00078 0.00071 -0.00060 -0.00249 25 4XX -0.00005 0.00009 0.00012 -0.00638 -0.00611 26 4YY -0.00013 0.00006 -0.00003 -0.00643 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151 2S -0.27531 -0.25839 0.03645 0.25985 0.32667 152 18 C 1S 0.02930 -0.01380 -0.03129 -0.01081 0.01249 153 2S 0.34029 -0.17120 -0.39394 -0.13421 0.14238 154 2PX -0.06270 0.00322 0.01375 0.00119 0.05917 155 2PY -0.00888 0.01638 -0.02874 -0.06732 0.04608 156 2PZ -0.01452 -0.08037 0.02472 0.02397 0.07931 157 3S -1.52454 -0.04247 2.13511 0.55981 -0.48976 158 3PX -0.34077 -0.52563 0.51506 0.03076 -0.18291 159 3PY -0.44549 0.04220 -0.31605 0.34556 -0.00192 160 3PZ -0.20519 0.32664 0.07613 0.02748 -0.27867 161 4XX -0.11333 -0.01152 -0.02949 -0.00078 -0.07473 162 4YY 0.00907 -0.01784 0.01853 -0.03726 0.19547 163 4ZZ 0.14077 0.01793 0.00720 0.02375 -0.10998 164 4XY -0.23738 -0.01243 0.01336 0.14299 0.13304 165 4XZ 0.04417 -0.03697 0.03742 -0.11665 -0.20819 166 4YZ 0.02300 -0.05962 0.10133 0.19886 0.05965 167 19 H 1S 0.14523 0.03891 -0.18402 -0.00286 0.05756 168 2S 0.06376 0.12593 -0.15314 -0.12007 -0.08491 169 20 H 1S 0.06006 -0.18501 -0.02859 -0.06295 0.06027 170 2S 0.16005 -0.21083 -0.03015 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0.00001 0.00000 0.00043 -0.00005 -0.00190 189 2S 0.00003 0.00037 0.00391 -0.00190 -0.00682 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 -0.00373 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 0.01177 0.08206 187 2S -0.00051 0.00973 0.00278 0.00736 0.05512 188 23 H 1S -0.00167 0.02754 0.08144 0.00963 0.00593 189 2S -0.00062 0.01033 0.05295 0.00575 0.00399 176 177 178 179 180 176 3S 0.31661 177 3PX 0.00000 0.08894 178 3PY 0.00000 0.00000 0.08740 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 0.00756 0.05194 -0.00099 187 2S -0.00242 0.00261 0.00717 0.05288 -0.00306 188 23 H 1S 0.03249 0.05358 0.00703 0.00301 0.00518 189 2S 0.00684 0.05341 0.00609 0.00313 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 0.00199 187 2S -0.00121 0.00568 0.00002 0.00009 0.00044 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 O 1S 1.99235 2 2S 0.89849 3 2PX 0.90462 4 2PY 0.96622 5 2PZ 1.04402 6 3S 1.01132 7 3PX 0.48634 8 3PY 0.56109 9 3PZ 0.60066 10 4XX 0.00298 11 4YY -0.00141 12 4ZZ -0.00756 13 4XY 0.00877 14 4XZ 0.00462 15 4YZ 0.00583 16 2 C 1S 1.99220 17 2S 0.70367 18 2PX 0.60644 19 2PY 0.75455 20 2PZ 0.64394 21 3S 0.48908 22 3PX 0.27375 23 3PY 0.17607 24 3PZ 0.24778 25 4XX -0.00674 26 4YY 0.00491 27 4ZZ -0.00146 28 4XY 0.01211 29 4XZ 0.01183 30 4YZ 0.01347 31 3 H 1S 0.52886 32 2S 0.31107 33 4 C 1S 1.99220 34 2S 0.70368 35 2PX 0.60644 36 2PY 0.75459 37 2PZ 0.64390 38 3S 0.48905 39 3PX 0.27371 40 3PY 0.17607 41 3PZ 0.24780 42 4XX -0.00674 43 4YY 0.00492 44 4ZZ -0.00147 45 4XY 0.01211 46 4XZ 0.01183 47 4YZ 0.01347 48 5 H 1S 0.52886 49 2S 0.31107 50 6 O 1S 1.99235 51 2S 0.89848 52 2PX 0.90463 53 2PY 0.96625 54 2PZ 1.04403 55 3S 1.01128 56 3PX 0.48632 57 3PY 0.56109 58 3PZ 0.60065 59 4XX 0.00299 60 4YY -0.00142 61 4ZZ -0.00756 62 4XY 0.00877 63 4XZ 0.00462 64 4YZ 0.00584 65 7 C 1S 1.99194 66 2S 0.71161 67 2PX 0.67633 68 2PY 0.53364 69 2PZ 0.77482 70 3S 0.44897 71 3PX 0.18881 72 3PY 0.10122 73 3PZ 0.28844 74 4XX 0.00762 75 4YY 0.00402 76 4ZZ 0.01050 77 4XY 0.02513 78 4XZ 0.01632 79 4YZ 0.01270 80 8 H 1S 0.54105 81 2S 0.30638 82 9 H 1S 0.54065 83 2S 0.33333 84 10 C 1S 1.99196 85 2S 0.70787 86 2PX 0.60698 87 2PY 0.74877 88 2PZ 0.72128 89 3S 0.49776 90 3PX 0.40281 91 3PY 0.20003 92 3PZ 0.21532 93 4XX -0.01974 94 4YY 0.00166 95 4ZZ 0.00312 96 4XY 0.00646 97 4XZ 0.00532 98 4YZ 0.01200 99 11 H 1S 0.53326 100 2S 0.34345 101 12 C 1S 1.99262 102 2S 0.70375 103 2PX 0.60227 104 2PY 0.72572 105 2PZ 0.69717 106 3S 0.58680 107 3PX 0.33967 108 3PY 0.24544 109 3PZ 0.24620 110 4XX -0.01606 111 4YY 0.01165 112 4ZZ -0.00554 113 4XY 0.00345 114 4XZ 0.00783 115 4YZ 0.00693 116 13 H 1S 0.53316 117 2S 0.34211 118 14 C 1S 1.99196 119 2S 0.70788 120 2PX 0.60695 121 2PY 0.74879 122 2PZ 0.72129 123 3S 0.49775 124 3PX 0.40281 125 3PY 0.20000 126 3PZ 0.21534 127 4XX -0.01975 128 4YY 0.00166 129 4ZZ 0.00313 130 4XY 0.00646 131 4XZ 0.00532 132 4YZ 0.01200 133 15 H 1S 0.53326 134 2S 0.34345 135 16 C 1S 1.99262 136 2S 0.70375 137 2PX 0.60225 138 2PY 0.72575 139 2PZ 0.69717 140 3S 0.58677 141 3PX 0.33974 142 3PY 0.24541 143 3PZ 0.24616 144 4XX -0.01607 145 4YY 0.01166 146 4ZZ -0.00554 147 4XY 0.00345 148 4XZ 0.00783 149 4YZ 0.00693 150 17 H 1S 0.53316 151 2S 0.34212 152 18 C 1S 1.99218 153 2S 0.68146 154 2PX 0.70886 155 2PY 0.68425 156 2PZ 0.71025 157 3S 0.58576 158 3PX 0.31161 159 3PY 0.27242 160 3PZ 0.30476 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 0.53342 168 2S 0.33923 169 20 H 1S 0.52925 170 2S 0.32172 171 21 C 1S 1.99218 172 2S 0.68146 173 2PX 0.70887 174 2PY 0.68425 175 2PZ 0.71023 176 3S 0.58576 177 3PX 0.31162 178 3PY 0.27243 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 0.00752 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 O 8.198881 -0.040897 0.002095 0.232654 -0.034865 -0.046011 2 C -0.040897 4.925839 0.363415 0.511384 -0.045552 0.232654 3 H 0.002095 0.363415 0.566954 -0.045548 -0.000242 -0.034869 4 C 0.232654 0.511384 -0.045548 4.925804 0.363408 -0.040898 5 H -0.034865 -0.045552 -0.000242 0.363408 0.566947 0.002095 6 O -0.046011 0.232654 -0.034869 -0.040898 0.002095 8.198836 7 C 0.265644 -0.062525 0.005511 -0.062509 0.005512 0.265694 8 H -0.034081 0.005087 -0.000316 0.005085 -0.000316 -0.034086 9 H -0.050463 0.005054 0.000721 0.005053 0.000721 -0.050477 10 C 0.002496 -0.014288 -0.000241 -0.027145 0.001156 0.001626 11 H -0.000013 0.000046 -0.000105 0.000247 0.000012 0.000455 12 C -0.000063 0.108696 -0.025386 -0.005098 0.001566 -0.020449 13 H -0.000014 -0.008927 0.000006 0.000945 -0.000045 0.000695 14 C 0.001624 -0.027132 0.001155 -0.014267 -0.000242 0.002493 15 H 0.000454 0.000247 0.000012 0.000047 -0.000105 -0.000013 16 C -0.020441 -0.005099 0.001566 0.108672 -0.025383 -0.000063 17 H 0.000694 0.000944 -0.000045 -0.008924 0.000007 -0.000014 18 C 0.000172 -0.016339 -0.002062 -0.008678 0.000178 0.000368 19 H -0.000004 -0.005281 0.007904 0.000464 -0.000510 0.000142 20 H -0.000001 0.002106 -0.000275 0.000388 0.000014 -0.000024 21 C 0.000366 -0.008675 0.000177 -0.016322 -0.002070 0.000171 22 H 0.000142 0.000464 -0.000511 -0.005295 0.007919 -0.000004 23 H -0.000024 0.000388 0.000014 0.002106 -0.000275 -0.000001 7 8 9 10 11 12 1 O 0.265644 -0.034081 -0.050463 0.002496 -0.000013 -0.000063 2 C -0.062525 0.005087 0.005054 -0.014288 0.000046 0.108696 3 H 0.005511 -0.000316 0.000721 -0.000241 -0.000105 -0.025386 4 C -0.062509 0.005085 0.005053 -0.027145 0.000247 -0.005098 5 H 0.005512 -0.000316 0.000721 0.001156 0.000012 0.001566 6 O 0.265694 -0.034086 -0.050477 0.001626 0.000455 -0.020449 7 C 4.653405 0.370048 0.344926 0.002094 0.000109 0.001062 8 H 0.370048 0.603081 -0.067647 -0.000027 0.000088 0.000223 9 H 0.344926 -0.067647 0.685947 0.000173 0.000002 -0.000104 10 C 0.002094 -0.000027 0.000173 4.863801 0.366955 0.567532 11 H 0.000109 0.000088 0.000002 0.366955 0.612031 -0.049076 12 C 0.001062 0.000223 -0.000104 0.567532 -0.049076 4.996773 13 H -0.000074 0.000003 0.000000 -0.038392 -0.007910 0.361727 14 C 0.002093 -0.000027 0.000173 0.513841 -0.050069 -0.040455 15 H 0.000109 0.000088 0.000002 -0.050073 -0.007056 0.005863 16 C 0.001061 0.000223 -0.000104 -0.040451 0.005862 -0.023077 17 H -0.000074 0.000003 0.000000 0.007059 -0.000146 0.000197 18 C 0.000003 -0.000003 0.000003 -0.024795 0.005621 0.371227 19 H -0.000011 -0.000001 0.000001 0.003491 -0.000185 -0.037699 20 H 0.000000 0.000000 0.000000 -0.005811 -0.000064 -0.034294 21 C 0.000003 -0.000003 0.000003 -0.030122 -0.000116 -0.035086 22 H -0.000011 -0.000001 0.000001 0.000900 0.000016 0.001626 23 H 0.000000 0.000000 0.000000 0.001825 -0.000002 0.002208 13 14 15 16 17 18 1 O -0.000014 0.001624 0.000454 -0.020441 0.000694 0.000172 2 C -0.008927 -0.027132 0.000247 -0.005099 0.000944 -0.016339 3 H 0.000006 0.001155 0.000012 0.001566 -0.000045 -0.002062 4 C 0.000945 -0.014267 0.000047 0.108672 -0.008924 -0.008678 5 H -0.000045 -0.000242 -0.000105 -0.025383 0.000007 0.000178 6 O 0.000695 0.002493 -0.000013 -0.000063 -0.000014 0.000368 7 C -0.000074 0.002093 0.000109 0.001061 -0.000074 0.000003 8 H 0.000003 -0.000027 0.000088 0.000223 0.000003 -0.000003 9 H 0.000000 0.000173 0.000002 -0.000104 0.000000 0.000003 10 C -0.038392 0.513841 -0.050073 -0.040451 0.007059 -0.024795 11 H -0.007910 -0.050069 -0.007056 0.005862 -0.000146 0.005621 12 C 0.361727 -0.040455 0.005863 -0.023077 0.000197 0.371227 13 H 0.610158 0.007059 -0.000146 0.000197 -0.000003 -0.053189 14 C 0.007059 4.863690 0.366953 0.567583 -0.038390 -0.030113 15 H -0.000146 0.366953 0.612040 -0.049076 -0.007912 -0.000116 16 C 0.000197 0.567583 -0.049076 4.996717 0.361728 -0.035097 17 H -0.000003 -0.038390 -0.007912 0.361728 0.610156 0.005215 18 C -0.053189 -0.030113 -0.000116 -0.035097 0.005215 5.075080 19 H -0.001214 0.000899 0.000016 0.001631 -0.000165 0.356917 20 H -0.000541 0.001829 -0.000002 0.002202 -0.000109 0.368644 21 C 0.005215 -0.024796 0.005622 0.371251 -0.053193 0.329149 22 H -0.000165 0.003488 -0.000185 -0.037718 -0.001209 -0.028744 23 H -0.000109 -0.005801 -0.000064 -0.034285 -0.000544 -0.035153 19 20 21 22 23 1 O -0.000004 -0.000001 0.000366 0.000142 -0.000024 2 C -0.005281 0.002106 -0.008675 0.000464 0.000388 3 H 0.007904 -0.000275 0.000177 -0.000511 0.000014 4 C 0.000464 0.000388 -0.016322 -0.005295 0.002106 5 H -0.000510 0.000014 -0.002070 0.007919 -0.000275 6 O 0.000142 -0.000024 0.000171 -0.000004 -0.000001 7 C -0.000011 0.000000 0.000003 -0.000011 0.000000 8 H -0.000001 0.000000 -0.000003 -0.000001 0.000000 9 H 0.000001 0.000000 0.000003 0.000001 0.000000 10 C 0.003491 -0.005811 -0.030122 0.000900 0.001825 11 H -0.000185 -0.000064 -0.000116 0.000016 -0.000002 12 C -0.037699 -0.034294 -0.035086 0.001626 0.002208 13 H -0.001214 -0.000541 0.005215 -0.000165 -0.000109 14 C 0.000899 0.001829 -0.024796 0.003488 -0.005801 15 H 0.000016 -0.000002 0.005622 -0.000185 -0.000064 16 C 0.001631 0.002202 0.371251 -0.037718 -0.034285 17 H -0.000165 -0.000109 -0.053193 -0.001209 -0.000544 18 C 0.356917 0.368644 0.329149 -0.028744 -0.035153 19 H 0.625226 -0.043445 -0.028746 -0.011487 0.004709 20 H -0.043445 0.601470 -0.035156 0.004713 -0.010679 21 C -0.028746 -0.035156 5.075081 0.356905 0.368638 22 H -0.011487 0.004713 0.356905 0.625269 -0.043454 23 H 0.004709 -0.010679 0.368638 -0.043454 0.601480 Mulliken charges: 1 1 O -0.478345 2 C 0.078391 3 H 0.160067 4 C 0.078427 5 H 0.160070 6 O -0.478319 7 C 0.207926 8 H 0.152577 9 H 0.126018 10 C -0.101603 11 H 0.123298 12 C -0.147914 13 H 0.124724 14 C -0.101588 15 H 0.123297 16 C -0.147901 17 H 0.124722 18 C -0.278287 19 H 0.127350 20 H 0.149032 21 C -0.278299 22 H 0.127340 23 H 0.149020 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.478345 2 C 0.238458 4 C 0.238497 6 O -0.478319 7 C 0.486521 10 C 0.021694 12 C -0.023190 14 C 0.021708 16 C -0.023179 18 C -0.001905 21 C -0.001939 Electronic spatial extent (au): = 1485.1549 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1276 Y= 0.0000 Z= -1.0840 Tot= 1.0914 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5577 YY= -66.3032 ZZ= -62.1438 XY= 0.0011 XZ= 2.8243 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4439 YY= -2.3016 ZZ= 1.8577 XY= 0.0011 XZ= 2.8243 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 28.7686 YYY= -0.0011 ZZZ= -0.9043 XYY= -4.0790 XXY= 0.0020 XXZ= 0.4499 XZZ= 11.0207 YZZ= 0.0007 YYZ= -2.8064 XYZ= 0.0013 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.8854 YYYY= -453.5199 ZZZZ= -374.8216 XXXY= 0.0087 XXXZ= 18.8566 YYYX= 0.0025 YYYZ= -0.0011 ZZZX= 10.3955 ZZZY= -0.0061 XXYY= -281.2188 XXZZ= -255.2251 YYZZ= -134.5009 XXYZ= 0.0014 YYXZ= 1.1864 ZZXY= 0.0007 N-N= 6.491471459515D+02 E-N=-2.463402018361D+03 KE= 4.958693150437D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.168154 29.026250 2 O -19.168146 29.026368 3 O -10.286021 15.888299 4 O -10.237379 15.880866 5 O -10.236772 15.892190 6 O -10.185784 15.881676 7 O -10.185613 15.887769 8 O -10.184998 15.891289 9 O -10.184983 15.885129 10 O -10.169177 15.876564 11 O -10.168688 15.886139 12 O -1.102117 2.290475 13 O -1.006414 2.783778 14 O -0.830583 1.393775 15 O -0.761100 1.732922 16 O -0.735993 1.473516 17 O -0.729957 1.511905 18 O -0.641463 1.871436 19 O -0.607853 1.697192 20 O -0.606735 1.504718 21 O -0.585295 1.405905 22 O -0.528812 1.344193 23 O -0.500670 1.235646 24 O -0.494693 0.988532 25 O -0.470843 1.372458 26 O -0.453095 1.129708 27 O -0.451443 1.558028 28 O -0.439881 1.455884 29 O -0.408474 1.373783 30 O -0.397516 1.222884 31 O -0.388484 1.335235 32 O -0.379533 1.737978 33 O -0.362683 1.577408 34 O -0.351214 2.030383 35 O -0.345826 1.372169 36 O -0.328508 2.080203 37 O -0.322521 1.474460 38 O -0.317248 1.376128 39 O -0.274650 1.485688 40 O -0.196482 1.364455 41 O -0.190513 1.731274 42 V -0.004620 1.485937 43 V 0.015432 1.609511 44 V 0.081002 0.915245 45 V 0.109310 1.687703 46 V 0.112677 1.183717 47 V 0.119649 0.934081 48 V 0.130578 1.027775 49 V 0.133835 1.168535 50 V 0.145665 1.769733 51 V 0.154507 1.476191 52 V 0.169649 1.340490 53 V 0.171652 1.165897 54 V 0.175192 1.480743 55 V 0.180017 1.674163 56 V 0.197235 1.280003 57 V 0.202998 1.210211 58 V 0.212504 2.247402 59 V 0.242897 1.377353 60 V 0.243188 1.426359 61 V 0.247894 1.298378 62 V 0.305768 1.659865 63 V 0.317429 1.461585 64 V 0.328675 1.784290 65 V 0.375842 2.420622 66 V 0.435525 1.974854 67 V 0.470782 1.836077 68 V 0.482678 1.849524 69 V 0.487317 1.723775 70 V 0.505735 1.943522 71 V 0.530408 2.089267 72 V 0.534098 2.108671 73 V 0.546824 2.682798 74 V 0.570171 2.010626 75 V 0.573648 2.105162 76 V 0.582498 1.893353 77 V 0.582919 2.332703 78 V 0.605968 2.037503 79 V 0.626446 1.941499 80 V 0.646685 2.544744 81 V 0.651716 2.585774 82 V 0.680284 2.396489 83 V 0.691774 2.207487 84 V 0.725479 2.419988 85 V 0.738147 2.502913 86 V 0.747111 2.102227 87 V 0.763057 2.595388 88 V 0.804859 2.689962 89 V 0.813031 2.493374 90 V 0.824740 2.636201 91 V 0.835677 2.550332 92 V 0.847813 2.543854 93 V 0.849115 2.717455 94 V 0.859112 2.467558 95 V 0.866604 2.758912 96 V 0.882297 2.477133 97 V 0.888054 2.763391 98 V 0.891082 2.716567 99 V 0.897250 2.421040 100 V 0.904017 2.640427 101 V 0.919500 2.645884 102 V 0.950551 2.581709 103 V 0.962275 2.723184 104 V 0.973369 2.502710 105 V 0.985604 2.701744 106 V 1.011356 2.626852 107 V 1.053437 2.444088 108 V 1.076110 2.863434 109 V 1.120435 2.670305 110 V 1.129668 2.448799 111 V 1.140315 2.491335 112 V 1.148103 2.912353 113 V 1.199612 2.731556 114 V 1.202986 2.410087 115 V 1.251517 2.443003 116 V 1.289967 2.614494 117 V 1.314332 3.088347 118 V 1.329321 2.513756 119 V 1.399916 2.550911 120 V 1.415032 2.593783 121 V 1.441398 2.613793 122 V 1.462979 2.614756 123 V 1.486725 2.665666 124 V 1.533139 2.751280 125 V 1.563855 2.815559 126 V 1.584154 2.784678 127 V 1.629002 2.826477 128 V 1.644021 2.794669 129 V 1.679865 2.875103 130 V 1.732419 2.883858 131 V 1.746842 2.873348 132 V 1.759803 3.108728 133 V 1.792158 3.008171 134 V 1.858000 3.081162 135 V 1.870899 3.167620 136 V 1.893801 3.375238 137 V 1.898642 3.266056 138 V 1.944175 3.272847 139 V 1.961285 3.454018 140 V 1.963136 3.439896 141 V 1.988872 3.731261 142 V 2.013171 3.677593 143 V 2.015461 3.676342 144 V 2.023246 3.500497 145 V 2.059251 3.569055 146 V 2.077816 3.498419 147 V 2.098813 3.469753 148 V 2.113568 3.535455 149 V 2.181249 3.674409 150 V 2.183733 3.631574 151 V 2.237842 3.551381 152 V 2.261894 3.625869 153 V 2.278215 3.580903 154 V 2.279623 3.533975 155 V 2.316286 3.724497 156 V 2.318613 3.591503 157 V 2.372400 3.754123 158 V 2.414593 3.847197 159 V 2.448602 3.809410 160 V 2.459892 3.794896 161 V 2.464066 3.874427 162 V 2.482336 3.840180 163 V 2.510892 4.035306 164 V 2.550416 3.953383 165 V 2.590788 4.382895 166 V 2.633655 4.414803 167 V 2.648745 4.252936 168 V 2.674130 4.230541 169 V 2.691905 4.389536 170 V 2.701508 4.314840 171 V 2.754752 4.306788 172 V 2.767598 4.287639 173 V 2.803449 4.638530 174 V 2.888674 4.501859 175 V 2.896750 4.660072 176 V 2.943394 4.756896 177 V 3.132756 4.935435 178 V 3.137584 4.878534 179 V 4.011893 10.923918 180 V 4.124320 10.774103 181 V 4.127732 10.127399 182 V 4.223125 10.317920 183 V 4.288357 10.231823 184 V 4.360762 10.435634 185 V 4.379907 10.329732 186 V 4.448625 10.394573 187 V 4.509002 10.502698 188 V 4.603260 10.567486 189 V 4.870957 11.529668 Total kinetic energy from orbitals= 4.958693150437D+02 1|1| IMPERIAL COLLEGE-CHWS-279|FTS|RB3LYP|6-31G(d)|C9H12O2|YRT13|17-Oc t-2017|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectiv ity gfprint integral=grid=ultrafine pop=full||Title Card Required||0,1 |O,1.7804986057,-1.1441609976,-0.094476452|C,0.7166052488,0.6917092951 ,-0.8711696163|H,0.3887748566,1.3462826688,-1.667097469|C,0.716618333, -0.6916990155,-0.8712861185|H,0.3885308028,-1.3461667805,-1.6671865849 |O,1.7805204397,1.1439531688,-0.0942456736|C,2.5787232387,-0.000066000 1,0.1737238353|H,2.8769407761,-0.0002349234,1.2258444891|H,3.467650401 6,0.0000264366,-0.4818566134|C,-0.7850766104,0.7056163194,1.5291908694 |H,-0.3181756817,1.2451200194,2.3493583568|C,-1.1076627477,1.366391222 9,0.3581242256|H,-0.9701934493,2.4453323838,0.3056738961|C,-0.78524355 68,-0.7058148823,1.5290782334|H,-0.3185340822,-1.2455614382,2.34919848 11|C,-1.1079509086,-1.3663878716,0.3579461198|H,-0.9706204896,-2.44533 89738,0.305348547|C,-2.1156605509,0.7789915819,-0.607802711|H,-1.94477 17033,1.1722034684,-1.6189828646|H,-3.112889222,1.139878505,-0.3205906 048|C,-2.1155397463,-0.7786634541,-0.6082076993|H,-1.9439742868,-1.171 3194027,-1.619494948|H,-3.1128896675,-1.1398723304,-0.3218256981||Vers ion=EM64W-G09RevD.01|State=1-A|HF=-500.4905865|RMSD=7.050e-009|RMSF=6. 728e-006|Dipole=-0.062325,0.0000881,-0.4248614|Quadrupole=0.450241,-1. 7111784,1.2609374,0.0003421,2.1263094,-0.0006352|PG=C01 [X(C9H12O2)]|| @ Other things may change us, but we start and end with family. -- Anthony Brandt Job cpu time: 0 days 0 hours 32 minutes 7.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 17 16:34:08 2017. 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: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\E2Endo_TS631Gd_MO.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. O,0,1.7804986057,-1.1441609976,-0.094476452 C,0,0.7166052488,0.6917092951,-0.8711696163 H,0,0.3887748566,1.3462826688,-1.667097469 C,0,0.716618333,-0.6916990155,-0.8712861185 H,0,0.3885308028,-1.3461667805,-1.6671865849 O,0,1.7805204397,1.1439531688,-0.0942456736 C,0,2.5787232387,-0.0000660001,0.1737238353 H,0,2.8769407761,-0.0002349234,1.2258444891 H,0,3.4676504016,0.0000264366,-0.4818566134 C,0,-0.7850766104,0.7056163194,1.5291908694 H,0,-0.3181756817,1.2451200194,2.3493583568 C,0,-1.1076627477,1.3663912229,0.3581242256 H,0,-0.9701934493,2.4453323838,0.3056738961 C,0,-0.7852435568,-0.7058148823,1.5290782334 H,0,-0.3185340822,-1.2455614382,2.3491984811 C,0,-1.1079509086,-1.3663878716,0.3579461198 H,0,-0.9706204896,-2.4453389738,0.305348547 C,0,-2.1156605509,0.7789915819,-0.607802711 H,0,-1.9447717033,1.1722034684,-1.6189828646 H,0,-3.112889222,1.139878505,-0.3205906048 C,0,-2.1155397463,-0.7786634541,-0.6082076993 H,0,-1.9439742868,-1.1713194027,-1.619494948 H,0,-3.1128896675,-1.1398723304,-0.3218256981 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.3928 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.4206 calculate D2E/DX2 analytically ! ! R3 R(2,3) 1.0814 calculate D2E/DX2 analytically ! ! R4 R(2,4) 1.3834 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.3929 calculate D2E/DX2 analytically ! ! R6 R(2,12) 2.3009 calculate D2E/DX2 analytically ! ! R7 R(4,5) 1.0814 calculate D2E/DX2 analytically ! ! R8 R(4,16) 2.3011 calculate D2E/DX2 analytically ! ! R9 R(6,7) 1.4205 calculate D2E/DX2 analytically ! ! R10 R(7,8) 1.0936 calculate D2E/DX2 analytically ! ! R11 R(7,9) 1.1045 calculate D2E/DX2 analytically ! ! R12 R(10,11) 1.0871 calculate D2E/DX2 analytically ! ! R13 R(10,12) 1.3828 calculate D2E/DX2 analytically ! ! R14 R(10,14) 1.4114 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.0889 calculate D2E/DX2 analytically ! ! R16 R(12,18) 1.5146 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.0871 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.3828 calculate D2E/DX2 analytically ! ! R19 R(16,17) 1.0889 calculate D2E/DX2 analytically ! ! R20 R(16,21) 1.5146 calculate D2E/DX2 analytically ! ! R21 R(18,19) 1.0983 calculate D2E/DX2 analytically ! ! R22 R(18,20) 1.0987 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(4,1,7) 105.8347 calculate D2E/DX2 analytically ! ! A2 A(3,2,4) 127.246 calculate D2E/DX2 analytically ! ! A3 A(3,2,6) 116.4596 calculate D2E/DX2 analytically ! ! A4 A(3,2,12) 88.5895 calculate D2E/DX2 analytically ! ! A5 A(4,2,6) 108.9491 calculate D2E/DX2 analytically ! ! A6 A(4,2,12) 107.054 calculate D2E/DX2 analytically ! ! A7 A(6,2,12) 102.2623 calculate D2E/DX2 analytically ! ! A8 A(1,4,2) 108.954 calculate D2E/DX2 analytically ! ! A9 A(1,4,5) 116.4625 calculate D2E/DX2 analytically ! ! A10 A(1,4,16) 102.2668 calculate D2E/DX2 analytically ! ! A11 A(2,4,5) 127.2478 calculate D2E/DX2 analytically ! ! A12 A(2,4,16) 107.0463 calculate D2E/DX2 analytically ! ! A13 A(5,4,16) 88.5762 calculate D2E/DX2 analytically ! ! A14 A(2,6,7) 105.84 calculate D2E/DX2 analytically ! ! A15 A(1,7,6) 107.2936 calculate D2E/DX2 analytically ! ! A16 A(1,7,8) 109.5572 calculate D2E/DX2 analytically ! ! A17 A(1,7,9) 109.8908 calculate D2E/DX2 analytically ! ! A18 A(6,7,8) 109.5642 calculate D2E/DX2 analytically ! ! A19 A(6,7,9) 109.8895 calculate D2E/DX2 analytically ! ! A20 A(8,7,9) 110.5836 calculate D2E/DX2 analytically ! ! A21 A(11,10,12) 120.1322 calculate D2E/DX2 analytically ! ! A22 A(11,10,14) 119.7621 calculate D2E/DX2 analytically ! ! A23 A(12,10,14) 118.5395 calculate D2E/DX2 analytically ! ! A24 A(2,12,10) 97.3183 calculate D2E/DX2 analytically ! ! A25 A(2,12,13) 99.4803 calculate D2E/DX2 analytically ! ! A26 A(2,12,18) 94.1984 calculate D2E/DX2 analytically ! ! A27 A(10,12,13) 119.0006 calculate D2E/DX2 analytically ! ! A28 A(10,12,18) 120.6653 calculate D2E/DX2 analytically ! ! A29 A(13,12,18) 115.9482 calculate D2E/DX2 analytically ! ! A30 A(10,14,15) 119.7621 calculate D2E/DX2 analytically ! ! A31 A(10,14,16) 118.5427 calculate D2E/DX2 analytically ! ! A32 A(15,14,16) 120.1299 calculate D2E/DX2 analytically ! ! A33 A(4,16,14) 97.3145 calculate D2E/DX2 analytically ! ! A34 A(4,16,17) 99.4805 calculate D2E/DX2 analytically ! ! A35 A(4,16,21) 94.1834 calculate D2E/DX2 analytically ! ! A36 A(14,16,17) 119.0006 calculate D2E/DX2 analytically ! ! A37 A(14,16,21) 120.6727 calculate D2E/DX2 analytically ! ! A38 A(17,16,21) 115.9484 calculate D2E/DX2 analytically ! ! A39 A(12,18,19) 110.1661 calculate D2E/DX2 analytically ! ! A40 A(12,18,20) 108.0557 calculate D2E/DX2 analytically ! ! A41 A(12,18,21) 112.8258 calculate D2E/DX2 analytically ! ! A42 A(19,18,20) 105.3248 calculate D2E/DX2 analytically ! ! A43 A(19,18,21) 110.9628 calculate D2E/DX2 analytically ! ! A44 A(20,18,21) 109.1837 calculate D2E/DX2 analytically ! ! A45 A(16,21,18) 112.825 calculate D2E/DX2 analytically ! ! A46 A(16,21,22) 110.1631 calculate D2E/DX2 analytically ! ! A47 A(16,21,23) 108.061 calculate D2E/DX2 analytically ! ! A48 A(18,21,22) 110.9625 calculate D2E/DX2 analytically ! ! A49 A(18,21,23) 109.1847 calculate D2E/DX2 analytically ! ! A50 A(22,21,23) 105.3229 calculate D2E/DX2 analytically ! ! D1 D(7,1,4,2) -10.7199 calculate D2E/DX2 analytically ! ! D2 D(7,1,4,5) 141.6312 calculate D2E/DX2 analytically ! ! D3 D(7,1,4,16) -123.7904 calculate D2E/DX2 analytically ! ! D4 D(4,1,7,6) 17.2657 calculate D2E/DX2 analytically ! ! D5 D(4,1,7,8) 136.1336 calculate D2E/DX2 analytically ! ! D6 D(4,1,7,9) -102.178 calculate D2E/DX2 analytically ! ! D7 D(3,2,4,1) 148.5213 calculate D2E/DX2 analytically ! ! D8 D(3,2,4,5) -0.0201 calculate D2E/DX2 analytically ! ! D9 D(3,2,4,16) -101.5855 calculate D2E/DX2 analytically ! ! D10 D(6,2,4,1) -0.0002 calculate D2E/DX2 analytically ! ! D11 D(6,2,4,5) -148.5416 calculate D2E/DX2 analytically ! ! D12 D(6,2,4,16) 109.893 calculate D2E/DX2 analytically ! ! D13 D(12,2,4,1) -109.8897 calculate D2E/DX2 analytically ! ! D14 D(12,2,4,5) 101.5689 calculate D2E/DX2 analytically ! ! D15 D(12,2,4,16) 0.0034 calculate D2E/DX2 analytically ! ! D16 D(3,2,6,7) -141.6127 calculate D2E/DX2 analytically ! ! D17 D(4,2,6,7) 10.7214 calculate D2E/DX2 analytically ! ! D18 D(12,2,6,7) 123.7966 calculate D2E/DX2 analytically ! ! D19 D(3,2,12,10) -174.1717 calculate D2E/DX2 analytically ! ! D20 D(3,2,12,13) -53.0395 calculate D2E/DX2 analytically ! ! D21 D(3,2,12,18) 64.1586 calculate D2E/DX2 analytically ! ! D22 D(4,2,12,10) 57.0937 calculate D2E/DX2 analytically ! ! D23 D(4,2,12,13) 178.2259 calculate D2E/DX2 analytically ! ! D24 D(4,2,12,18) -64.576 calculate D2E/DX2 analytically ! ! D25 D(6,2,12,10) -57.3795 calculate D2E/DX2 analytically ! ! D26 D(6,2,12,13) 63.7527 calculate D2E/DX2 analytically ! ! D27 D(6,2,12,18) -179.0492 calculate D2E/DX2 analytically ! ! D28 D(1,4,16,14) 57.3793 calculate D2E/DX2 analytically ! ! D29 D(1,4,16,17) -63.7519 calculate D2E/DX2 analytically ! ! D30 D(1,4,16,21) 179.0531 calculate D2E/DX2 analytically ! ! D31 D(2,4,16,14) -57.0984 calculate D2E/DX2 analytically ! ! D32 D(2,4,16,17) -178.2296 calculate D2E/DX2 analytically ! ! D33 D(2,4,16,21) 64.5754 calculate D2E/DX2 analytically ! ! D34 D(5,4,16,14) 174.1718 calculate D2E/DX2 analytically ! ! D35 D(5,4,16,17) 53.0406 calculate D2E/DX2 analytically ! ! D36 D(5,4,16,21) -64.1545 calculate D2E/DX2 analytically ! ! D37 D(2,6,7,1) -17.2665 calculate D2E/DX2 analytically ! ! D38 D(2,6,7,8) -136.1299 calculate D2E/DX2 analytically ! ! D39 D(2,6,7,9) 102.178 calculate D2E/DX2 analytically ! ! D40 D(11,10,12,2) 99.6729 calculate D2E/DX2 analytically ! ! D41 D(11,10,12,13) -5.4599 calculate D2E/DX2 analytically ! ! D42 D(11,10,12,18) -161.0064 calculate D2E/DX2 analytically ! ! D43 D(14,10,12,2) -66.027 calculate D2E/DX2 analytically ! ! D44 D(14,10,12,13) -171.1598 calculate D2E/DX2 analytically ! ! D45 D(14,10,12,18) 33.2937 calculate D2E/DX2 analytically ! ! D46 D(11,10,14,15) 0.0045 calculate D2E/DX2 analytically ! ! D47 D(11,10,14,16) -165.753 calculate D2E/DX2 analytically ! ! D48 D(12,10,14,15) 165.7587 calculate D2E/DX2 analytically ! ! D49 D(12,10,14,16) 0.0011 calculate D2E/DX2 analytically ! ! D50 D(2,12,18,19) -55.1104 calculate D2E/DX2 analytically ! ! D51 D(2,12,18,20) -169.6838 calculate D2E/DX2 analytically ! ! D52 D(2,12,18,21) 69.5063 calculate D2E/DX2 analytically ! ! D53 D(10,12,18,19) -156.1807 calculate D2E/DX2 analytically ! ! D54 D(10,12,18,20) 89.2459 calculate D2E/DX2 analytically ! ! D55 D(10,12,18,21) -31.5641 calculate D2E/DX2 analytically ! ! D56 D(13,12,18,19) 47.5627 calculate D2E/DX2 analytically ! ! D57 D(13,12,18,20) -67.0107 calculate D2E/DX2 analytically ! ! D58 D(13,12,18,21) 172.1793 calculate D2E/DX2 analytically ! ! D59 D(10,14,16,4) 66.0226 calculate D2E/DX2 analytically ! ! D60 D(10,14,16,17) 171.1534 calculate D2E/DX2 analytically ! ! D61 D(10,14,16,21) -33.2797 calculate D2E/DX2 analytically ! ! D62 D(15,14,16,4) -99.6811 calculate D2E/DX2 analytically ! ! D63 D(15,14,16,17) 5.4497 calculate D2E/DX2 analytically ! ! D64 D(15,14,16,21) 161.0166 calculate D2E/DX2 analytically ! ! D65 D(4,16,21,18) -69.5419 calculate D2E/DX2 analytically ! ! D66 D(4,16,21,22) 55.0715 calculate D2E/DX2 analytically ! ! D67 D(4,16,21,23) 169.6438 calculate D2E/DX2 analytically ! ! D68 D(14,16,21,18) 31.5161 calculate D2E/DX2 analytically ! ! D69 D(14,16,21,22) 156.1295 calculate D2E/DX2 analytically ! ! D70 D(14,16,21,23) -89.2982 calculate D2E/DX2 analytically ! ! D71 D(17,16,21,18) -172.2075 calculate D2E/DX2 analytically ! ! D72 D(17,16,21,22) -47.5942 calculate D2E/DX2 analytically ! ! D73 D(17,16,21,23) 66.9782 calculate D2E/DX2 analytically ! ! D74 D(12,18,21,16) 0.03 calculate D2E/DX2 analytically ! ! D75 D(12,18,21,22) -124.1453 calculate D2E/DX2 analytically ! ! D76 D(12,18,21,23) 120.2012 calculate D2E/DX2 analytically ! ! D77 D(19,18,21,16) 124.2101 calculate D2E/DX2 analytically ! ! D78 D(19,18,21,22) 0.0348 calculate D2E/DX2 analytically ! ! D79 D(19,18,21,23) -115.6186 calculate D2E/DX2 analytically ! ! D80 D(20,18,21,16) -120.1344 calculate D2E/DX2 analytically ! ! D81 D(20,18,21,22) 115.6903 calculate D2E/DX2 analytically ! ! D82 D(20,18,21,23) 0.0368 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 8 0 1.780499 -1.144161 -0.094476 2 6 0 0.716605 0.691709 -0.871170 3 1 0 0.388775 1.346283 -1.667097 4 6 0 0.716618 -0.691699 -0.871286 5 1 0 0.388531 -1.346167 -1.667187 6 8 0 1.780520 1.143953 -0.094246 7 6 0 2.578723 -0.000066 0.173724 8 1 0 2.876941 -0.000235 1.225844 9 1 0 3.467650 0.000026 -0.481857 10 6 0 -0.785077 0.705616 1.529191 11 1 0 -0.318176 1.245120 2.349358 12 6 0 -1.107663 1.366391 0.358124 13 1 0 -0.970193 2.445332 0.305674 14 6 0 -0.785244 -0.705815 1.529078 15 1 0 -0.318534 -1.245561 2.349198 16 6 0 -1.107951 -1.366388 0.357946 17 1 0 -0.970620 -2.445339 0.305349 18 6 0 -2.115661 0.778992 -0.607803 19 1 0 -1.944772 1.172203 -1.618983 20 1 0 -3.112889 1.139879 -0.320591 21 6 0 -2.115540 -0.778663 -0.608208 22 1 0 -1.943974 -1.171319 -1.619495 23 1 0 -3.112890 -1.139872 -0.321826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.259544 0.000000 3 H 3.257659 1.081407 0.000000 4 C 1.392838 1.383408 2.212276 0.000000 5 H 2.109928 2.212287 2.692449 1.081400 0.000000 6 O 2.288114 1.392857 2.109918 2.259491 3.257679 7 C 1.420580 2.244513 3.161827 2.244513 3.161943 8 H 2.062523 3.089224 4.046380 3.089186 4.046399 9 H 2.075020 2.863257 3.563240 2.863270 3.563456 10 C 3.555299 2.831426 3.464771 3.157510 3.975424 11 H 4.010664 3.427657 4.079452 3.898027 4.831856 12 C 3.853465 2.300937 2.518184 3.012505 3.701142 13 H 4.539922 2.702859 2.635627 3.751204 4.484838 14 C 3.067753 3.157501 3.975546 2.831526 3.464665 15 H 3.223006 3.898115 4.832036 3.427802 4.079389 16 C 2.932100 3.012556 3.701293 2.301145 2.518140 17 H 3.069459 3.751266 4.484963 2.703053 2.635596 18 C 4.375166 2.845823 2.777791 3.202211 3.451024 19 H 4.644061 2.805891 2.340525 3.334094 3.433484 20 H 5.404924 3.894743 3.757304 4.280546 4.500409 21 C 3.946723 3.201904 3.450831 2.845680 2.777385 22 H 4.024688 3.333099 3.432536 2.805103 2.339535 23 H 4.898669 4.280362 4.500264 3.894599 3.756661 6 7 8 9 10 6 O 0.000000 7 C 1.420463 0.000000 8 H 2.062509 1.093568 0.000000 9 H 2.074902 1.104526 1.806981 0.000000 10 C 3.067568 3.694649 3.741740 4.756875 0.000000 11 H 3.222726 3.830913 3.608596 4.888611 1.087077 12 C 2.931846 3.935816 4.300892 4.848300 1.382781 13 H 3.069194 4.311867 4.650587 5.127785 2.134918 14 C 3.555273 3.694772 3.741843 4.757014 1.411431 15 H 4.010764 3.831194 3.608853 4.888922 2.167295 16 C 3.853512 3.936031 4.301044 4.848555 2.401929 17 H 4.539986 4.312137 4.650761 5.128133 3.385371 18 C 3.946792 4.822339 5.375456 5.638795 2.518448 19 H 4.025348 5.004999 5.719840 5.653439 3.387269 20 H 4.898643 5.825656 6.290420 6.680477 3.004827 21 C 4.374917 4.822213 5.375366 5.638647 2.922617 22 H 4.643138 5.004224 5.719145 5.652606 3.844497 23 H 5.404916 5.825735 6.290638 6.680456 3.500115 11 12 13 14 15 11 H 0.000000 12 C 2.145463 0.000000 13 H 2.458106 1.088927 0.000000 14 C 2.167293 2.401900 3.385359 0.000000 15 H 2.490681 3.377780 4.268882 1.087079 0.000000 16 C 3.377786 2.732779 3.814567 1.382768 2.145429 17 H 4.268858 3.814558 4.890671 2.134906 2.458049 18 C 3.491852 1.514633 2.218834 2.922485 4.009032 19 H 4.289390 2.155786 2.504988 3.844704 4.923078 20 H 3.866539 2.129060 2.586032 3.499399 4.541643 21 C 4.009166 2.559467 3.541348 2.518529 3.491916 22 H 4.922824 3.324210 4.211258 3.387162 4.289300 23 H 4.542449 3.280949 4.223576 3.005360 3.867035 16 17 18 19 20 16 C 0.000000 17 H 1.088927 0.000000 18 C 2.559454 3.541365 0.000000 19 H 3.324600 4.211726 1.098319 0.000000 20 H 3.280482 4.223139 1.098724 1.746816 0.000000 21 C 1.514631 2.218836 1.557655 2.203794 2.181337 22 H 2.155750 2.505108 2.203795 2.343523 2.897439 23 H 2.129126 2.585906 2.181350 2.897035 2.279751 21 22 23 21 C 0.000000 22 H 1.098324 0.000000 23 H 1.098724 1.746796 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 8 0 1.797217 -1.144088 -0.083023 2 6 0 0.755764 0.691591 -0.889991 3 1 0 0.450674 1.346006 -1.695039 4 6 0 0.755840 -0.691817 -0.889857 5 1 0 0.450549 -1.346443 -1.694648 6 8 0 1.797133 1.144026 -0.083205 7 6 0 2.587441 0.000094 0.207564 8 1 0 2.855616 0.000129 1.267740 9 1 0 3.494654 0.000112 -0.422470 10 6 0 -0.813578 0.705857 1.466687 11 1 0 -0.370216 1.245530 2.299704 12 6 0 -1.102757 1.366406 0.286800 13 1 0 -0.963898 2.445344 0.238086 14 6 0 -0.813681 -0.705575 1.466825 15 1 0 -0.370461 -1.245151 2.299985 16 6 0 -1.102922 -1.366373 0.287109 17 1 0 -0.964104 -2.445327 0.238633 18 6 0 -2.082850 0.778784 -0.707297 19 1 0 -1.883289 1.171822 -1.713279 20 1 0 -3.087860 1.139674 -0.448628 21 6 0 -2.082651 -0.778871 -0.707417 22 1 0 -1.882376 -1.171701 -1.713345 23 1 0 -3.087726 -1.140077 -0.449450 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534170 0.9990660 0.9274409 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom O1 Shell 1 S 6 bf 1 - 1 3.396247819079 -2.162012496634 -0.156890330853 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 O1 Shell 2 SP 3 bf 2 - 5 3.396247819079 -2.162012496634 -0.156890330853 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 O1 Shell 3 SP 1 bf 6 - 9 3.396247819079 -2.162012496634 -0.156890330853 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O1 Shell 4 D 1 bf 10 - 15 3.396247819079 -2.162012496634 -0.156890330853 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 1.428186504419 1.306918478483 -1.681839796378 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 1.428186504419 1.306918478483 -1.681839796378 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 1.428186504419 1.306918478483 -1.681839796378 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 1.428186504419 1.306918478483 -1.681839796378 0.8000000000D+00 0.1000000000D+01 Atom H3 Shell 9 S 3 bf 31 - 31 0.851650511523 2.543582752974 -3.203159806553 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H3 Shell 10 S 1 bf 32 - 32 0.851650511523 2.543582752974 -3.203159806553 0.1612777588D+00 0.1000000000D+01 Atom C4 Shell 11 S 6 bf 33 - 33 1.428330842261 -1.307344351755 -1.681586326758 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 12 SP 3 bf 34 - 37 1.428330842261 -1.307344351755 -1.681586326758 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 13 SP 1 bf 38 - 41 1.428330842261 -1.307344351755 -1.681586326758 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 14 D 1 bf 42 - 47 1.428330842261 -1.307344351755 -1.681586326758 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 15 S 3 bf 48 - 48 0.851414920931 -2.544409297506 -3.202421008246 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 16 S 1 bf 49 - 49 0.851414920931 -2.544409297506 -3.202421008246 0.1612777588D+00 0.1000000000D+01 Atom O6 Shell 17 S 6 bf 50 - 50 3.396089164136 2.161896644093 -0.157235279592 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 O6 Shell 18 SP 3 bf 51 - 54 3.396089164136 2.161896644093 -0.157235279592 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 O6 Shell 19 SP 1 bf 55 - 58 3.396089164136 2.161896644093 -0.157235279592 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O6 Shell 20 D 1 bf 59 - 64 3.396089164136 2.161896644093 -0.157235279592 0.8000000000D+00 0.1000000000D+01 Atom C7 Shell 21 S 6 bf 65 - 65 4.889555567275 0.000177829168 0.392238831607 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C7 Shell 22 SP 3 bf 66 - 69 4.889555567275 0.000177829168 0.392238831607 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C7 Shell 23 SP 1 bf 70 - 73 4.889555567275 0.000177829168 0.392238831607 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 24 D 1 bf 74 - 79 4.889555567275 0.000177829168 0.392238831607 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 5.396331445022 0.000242942715 2.395682034116 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 26 S 1 bf 81 - 81 5.396331445022 0.000242942715 2.395682034116 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 27 S 3 bf 82 - 82 6.603938755938 0.000211510002 -0.798352663866 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 28 S 1 bf 83 - 83 6.603938755938 0.000211510002 -0.798352663866 0.1612777588D+00 0.1000000000D+01 Atom C10 Shell 29 S 6 bf 84 - 84 -1.537440245853 1.333875837406 2.771637409816 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 -1.537440245853 1.333875837406 2.771637409816 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 -1.537440245853 1.333875837406 2.771637409816 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 32 D 1 bf 93 - 98 -1.537440245853 1.333875837406 2.771637409816 0.8000000000D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 -0.699605925420 2.353711142843 4.345811305869 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 -0.699605925420 2.353711142843 4.345811305869 0.1612777588D+00 0.1000000000D+01 Atom C12 Shell 35 S 6 bf 101 - 101 -2.083908920995 2.582132492728 0.541974323706 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C12 Shell 36 SP 3 bf 102 - 105 -2.083908920995 2.582132492728 0.541974323706 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C12 Shell 37 SP 1 bf 106 - 109 -2.083908920995 2.582132492728 0.541974323706 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 38 D 1 bf 110 - 115 -2.083908920995 2.582132492728 0.541974323706 0.8000000000D+00 0.1000000000D+01 Atom H13 Shell 39 S 3 bf 116 - 116 -1.821504176230 4.621030563981 0.449917099674 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 -1.821504176230 4.621030563981 0.449917099674 0.1612777588D+00 0.1000000000D+01 Atom C14 Shell 41 S 6 bf 118 - 118 -1.537633890231 -1.333342596550 2.771898084805 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 C14 Shell 42 SP 3 bf 119 - 122 -1.537633890231 -1.333342596550 2.771898084805 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 C14 Shell 43 SP 1 bf 123 - 126 -1.537633890231 -1.333342596550 2.771898084805 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C14 Shell 44 D 1 bf 127 - 132 -1.537633890231 -1.333342596550 2.771898084805 0.8000000000D+00 0.1000000000D+01 Atom H15 Shell 45 S 3 bf 133 - 133 -0.700070243105 -2.352994701882 4.346341333957 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 46 S 1 bf 134 - 134 -0.700070243105 -2.352994701882 4.346341333957 0.1612777588D+00 0.1000000000D+01 Atom C16 Shell 47 S 6 bf 135 - 135 -2.084219740764 -2.582071575021 0.542556437361 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C16 Shell 48 SP 3 bf 136 - 139 -2.084219740764 -2.582071575021 0.542556437361 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C16 Shell 49 SP 1 bf 140 - 143 -2.084219740764 -2.582071575021 0.542556437361 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 50 D 1 bf 144 - 149 -2.084219740764 -2.582071575021 0.542556437361 0.8000000000D+00 0.1000000000D+01 Atom H17 Shell 51 S 3 bf 150 - 150 -1.821892595447 -4.620998897548 0.450951157619 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 52 S 1 bf 151 - 151 -1.821892595447 -4.620998897548 0.450951157619 0.1612777588D+00 0.1000000000D+01 Atom C18 Shell 53 S 6 bf 152 - 152 -3.936016838077 1.471687937095 -1.336598164858 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 -3.936016838077 1.471687937095 -1.336598164858 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 -3.936016838077 1.471687937095 -1.336598164858 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C18 Shell 56 D 1 bf 161 - 166 -3.936016838077 1.471687937095 -1.336598164858 0.8000000000D+00 0.1000000000D+01 Atom H19 Shell 57 S 3 bf 167 - 167 -3.558901243478 2.214423245920 -3.237628810091 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 -3.558901243478 2.214423245920 -3.237628810091 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 59 S 3 bf 169 - 169 -5.835209254895 2.153671455170 -0.847784339784 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 -5.835209254895 2.153671455170 -0.847784339784 0.1612777588D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 -3.935639237569 -1.471853565888 -1.336824289190 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 -3.935639237569 -1.471853565888 -1.336824289190 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 -3.935639237569 -1.471853565888 -1.336824289190 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 -3.935639237569 -1.471853565888 -1.336824289190 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 -3.557175396589 -2.214193190668 -3.237752267423 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 -3.557175396589 -2.214193190668 -3.237752267423 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 -5.834956906755 -2.154433619659 -0.849338212377 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 -5.834956906755 -2.154433619659 -0.849338212377 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 649.1471459515 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: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\E2Endo_TS631Gd_MO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.490586533 A.U. after 1 cycles NFock= 1 Conv=0.43D-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. 51 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.23D-10 2.85D-06. 5 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 6.91D-13 1.01D-07. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 5.51D-16 3.38D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-14 Solved reduced A of dimension 403 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 -19.16815 -10.28602 -10.23738 -10.23677 Alpha occ. eigenvalues -- -10.18578 -10.18561 -10.18500 -10.18498 -10.16918 Alpha occ. eigenvalues -- -10.16869 -1.10212 -1.00641 -0.83058 -0.76110 Alpha occ. eigenvalues -- -0.73599 -0.72996 -0.64146 -0.60785 -0.60673 Alpha occ. eigenvalues -- -0.58530 -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 -0.34583 Alpha occ. eigenvalues -- -0.32851 -0.32252 -0.31725 -0.27465 -0.19648 Alpha occ. eigenvalues -- -0.19051 Alpha virt. eigenvalues -- -0.00462 0.01543 0.08100 0.10931 0.11268 Alpha virt. eigenvalues -- 0.11965 0.13058 0.13384 0.14566 0.15451 Alpha virt. eigenvalues -- 0.16965 0.17165 0.17519 0.18002 0.19724 Alpha virt. eigenvalues -- 0.20300 0.21250 0.24290 0.24319 0.24789 Alpha virt. eigenvalues -- 0.30577 0.31743 0.32867 0.37584 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 0.58250 Alpha virt. eigenvalues -- 0.58292 0.60597 0.62645 0.64668 0.65172 Alpha virt. eigenvalues -- 0.68028 0.69177 0.72548 0.73815 0.74711 Alpha virt. eigenvalues -- 0.76306 0.80486 0.81303 0.82474 0.83568 Alpha virt. eigenvalues -- 0.84781 0.84912 0.85911 0.86660 0.88230 Alpha virt. eigenvalues -- 0.88805 0.89108 0.89725 0.90402 0.91950 Alpha virt. eigenvalues -- 0.95055 0.96228 0.97337 0.98560 1.01136 Alpha virt. eigenvalues -- 1.05344 1.07611 1.12044 1.12967 1.14032 Alpha virt. eigenvalues -- 1.14810 1.19961 1.20299 1.25152 1.28997 Alpha virt. eigenvalues -- 1.31433 1.32932 1.39992 1.41503 1.44140 Alpha virt. eigenvalues -- 1.46298 1.48672 1.53314 1.56386 1.58415 Alpha virt. eigenvalues -- 1.62900 1.64402 1.67987 1.73242 1.74684 Alpha virt. eigenvalues -- 1.75980 1.79216 1.85800 1.87090 1.89380 Alpha virt. eigenvalues -- 1.89864 1.94417 1.96129 1.96314 1.98887 Alpha virt. eigenvalues -- 2.01317 2.01546 2.02325 2.05925 2.07782 Alpha virt. eigenvalues -- 2.09881 2.11357 2.18125 2.18373 2.23784 Alpha virt. eigenvalues -- 2.26189 2.27821 2.27962 2.31629 2.31861 Alpha virt. eigenvalues -- 2.37240 2.41459 2.44860 2.45989 2.46407 Alpha virt. eigenvalues -- 2.48234 2.51089 2.55042 2.59079 2.63366 Alpha virt. eigenvalues -- 2.64875 2.67413 2.69191 2.70151 2.75475 Alpha virt. eigenvalues -- 2.76760 2.80345 2.88867 2.89675 2.94339 Alpha virt. eigenvalues -- 3.13276 3.13758 4.01189 4.12432 4.12773 Alpha virt. eigenvalues -- 4.22313 4.28836 4.36076 4.37991 4.44863 Alpha virt. eigenvalues -- 4.50900 4.60326 4.87096 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16815 -19.16815 -10.28602 -10.23738 -10.23677 1 1 O 1S 0.95263 0.27921 -0.00006 -0.00003 0.00013 2 2S 0.02469 0.00732 0.00005 0.00011 0.00031 3 2PX -0.00012 -0.00002 -0.00010 0.00010 -0.00007 4 2PY 0.00085 0.00022 0.00000 0.00004 0.00003 5 2PZ -0.00030 -0.00009 -0.00005 0.00003 -0.00003 6 3S 0.01270 0.00345 0.00094 -0.00008 -0.00324 7 3PX -0.00031 -0.00003 0.00058 -0.00043 0.00052 8 3PY 0.00034 0.00019 -0.00045 -0.00072 -0.00023 9 3PZ -0.00022 0.00003 0.00039 0.00015 0.00001 10 4XX -0.00789 -0.00231 -0.00014 -0.00015 0.00034 11 4YY -0.00794 -0.00236 -0.00049 -0.00001 0.00036 12 4ZZ -0.00788 -0.00226 0.00005 -0.00005 0.00033 13 4XY -0.00003 0.00000 -0.00025 0.00004 -0.00016 14 4XZ -0.00002 -0.00002 -0.00017 -0.00030 0.00037 15 4YZ 0.00001 0.00001 -0.00004 0.00014 -0.00014 16 2 C 1S -0.00001 0.00000 -0.00012 0.70186 0.70254 17 2S -0.00002 0.00029 -0.00037 0.03459 0.03563 18 2PX -0.00012 0.00023 0.00006 0.00042 0.00032 19 2PY -0.00002 0.00015 0.00013 0.00028 -0.00007 20 2PZ -0.00009 0.00021 0.00003 0.00052 0.00061 21 3S 0.00080 -0.00193 0.00100 -0.00727 -0.01891 22 3PX 0.00076 -0.00084 0.00084 0.00005 0.00001 23 3PY 0.00017 -0.00066 -0.00051 -0.00055 0.00447 24 3PZ 0.00067 -0.00079 0.00071 -0.00060 -0.00249 25 4XX -0.00005 0.00009 0.00012 -0.00638 -0.00611 26 4YY -0.00013 0.00006 -0.00003 -0.00643 -0.00590 27 4ZZ -0.00006 0.00003 -0.00006 -0.00634 -0.00607 28 4XY 0.00000 0.00008 -0.00004 0.00009 -0.00004 29 4XZ -0.00003 0.00006 0.00017 0.00020 0.00020 30 4YZ 0.00001 0.00007 0.00001 -0.00008 -0.00001 31 3 H 1S 0.00004 0.00011 0.00006 -0.00027 -0.00008 32 2S 0.00009 0.00003 0.00031 0.00163 0.00089 33 4 C 1S 0.00001 0.00000 -0.00012 0.70220 -0.70221 34 2S 0.00026 0.00014 -0.00037 0.03461 -0.03561 35 2PX 0.00026 0.00002 0.00006 0.00042 -0.00032 36 2PY -0.00014 -0.00007 -0.00013 -0.00028 -0.00007 37 2PZ 0.00022 0.00004 0.00003 0.00052 -0.00061 38 3S -0.00206 -0.00037 0.00100 -0.00727 0.01890 39 3PX -0.00111 0.00019 0.00084 0.00005 -0.00002 40 3PY 0.00065 0.00021 0.00051 0.00055 0.00447 41 3PZ -0.00103 0.00014 0.00071 -0.00060 0.00249 42 4XX 0.00010 0.00000 0.00012 -0.00638 0.00611 43 4YY 0.00012 -0.00008 -0.00003 -0.00643 0.00590 44 4ZZ 0.00006 -0.00003 -0.00006 -0.00635 0.00607 45 4XY -0.00006 -0.00004 0.00004 -0.00009 -0.00004 46 4XZ 0.00007 0.00001 0.00017 0.00020 -0.00020 47 4YZ -0.00006 -0.00005 -0.00001 0.00008 -0.00001 48 5 H 1S 0.00007 0.00009 0.00006 -0.00027 0.00008 49 2S -0.00002 0.00010 0.00031 0.00163 -0.00089 50 6 O 1S -0.27920 0.95264 -0.00006 -0.00003 -0.00013 51 2S -0.00717 0.02473 0.00005 0.00011 -0.00031 52 2PX 0.00005 -0.00012 -0.00010 0.00010 0.00007 53 2PY 0.00027 -0.00083 0.00000 -0.00004 0.00003 54 2PZ 0.00009 -0.00030 -0.00005 0.00003 0.00003 55 3S -0.00395 0.01255 0.00094 -0.00008 0.00324 56 3PX 0.00015 -0.00027 0.00058 -0.00043 -0.00052 57 3PY 0.00002 -0.00039 0.00045 0.00072 -0.00023 58 3PZ 0.00014 -0.00017 0.00039 0.00015 -0.00001 59 4XX 0.00232 -0.00789 -0.00014 -0.00015 -0.00034 60 4YY 0.00230 -0.00796 -0.00049 -0.00001 -0.00036 61 4ZZ 0.00235 -0.00786 0.00005 -0.00005 -0.00033 62 4XY -0.00001 0.00003 0.00025 -0.00004 -0.00016 63 4XZ 0.00000 -0.00003 -0.00017 -0.00030 -0.00037 64 4YZ 0.00000 -0.00001 0.00004 -0.00014 -0.00014 65 7 C 1S 0.00001 0.00002 0.99303 0.00002 0.00000 66 2S 0.00017 0.00032 0.04865 -0.00053 0.00000 67 2PX -0.00013 -0.00024 -0.00093 -0.00014 0.00000 68 2PY -0.00038 0.00021 0.00000 0.00000 -0.00006 69 2PZ -0.00003 -0.00006 -0.00040 -0.00001 0.00000 70 3S -0.00133 -0.00243 -0.01346 0.00269 0.00000 71 3PX 0.00039 0.00072 0.00021 -0.00125 0.00000 72 3PY 0.00104 -0.00057 0.00000 0.00000 -0.00003 73 3PZ 0.00005 0.00010 0.00041 -0.00115 0.00000 74 4XX 0.00007 0.00013 -0.00874 0.00018 0.00000 75 4YY 0.00018 0.00033 -0.00875 0.00004 0.00000 76 4ZZ 0.00001 0.00003 -0.00880 -0.00009 0.00000 77 4XY 0.00017 -0.00009 0.00000 0.00000 -0.00004 78 4XZ 0.00003 0.00005 0.00006 0.00017 0.00000 79 4YZ 0.00005 -0.00003 0.00000 0.00000 -0.00006 80 8 H 1S 0.00008 0.00015 -0.00017 -0.00001 0.00000 81 2S 0.00007 0.00012 0.00248 0.00023 0.00000 82 9 H 1S 0.00006 0.00011 -0.00010 -0.00021 0.00000 83 2S -0.00001 -0.00001 0.00276 -0.00014 0.00000 84 10 C 1S -0.00002 0.00002 -0.00001 -0.00016 -0.00014 85 2S -0.00006 0.00005 -0.00003 -0.00021 -0.00032 86 2PX -0.00003 0.00006 -0.00004 -0.00009 -0.00005 87 2PY -0.00001 0.00001 0.00001 0.00005 -0.00002 88 2PZ 0.00000 -0.00003 -0.00004 0.00014 0.00014 89 3S 0.00080 -0.00055 0.00056 0.00021 0.00042 90 3PX 0.00007 -0.00007 0.00004 0.00015 0.00041 91 3PY -0.00024 0.00016 0.00012 -0.00018 -0.00110 92 3PZ -0.00024 0.00023 -0.00013 -0.00010 0.00054 93 4XX -0.00005 0.00008 -0.00003 -0.00015 -0.00015 94 4YY -0.00002 0.00005 -0.00001 -0.00013 -0.00013 95 4ZZ -0.00002 0.00003 0.00000 -0.00014 -0.00013 96 4XY -0.00002 0.00000 0.00001 -0.00004 -0.00008 97 4XZ 0.00000 -0.00002 0.00002 -0.00003 -0.00002 98 4YZ 0.00001 -0.00001 0.00000 -0.00004 0.00001 99 11 H 1S -0.00003 0.00003 -0.00003 0.00005 -0.00002 100 2S 0.00004 -0.00004 -0.00005 -0.00014 -0.00013 101 12 C 1S 0.00000 -0.00002 0.00003 -0.00009 -0.00025 102 2S 0.00005 -0.00013 0.00008 -0.00040 -0.00093 103 2PX 0.00000 0.00005 0.00004 -0.00006 -0.00005 104 2PY 0.00001 0.00001 -0.00004 0.00007 0.00013 105 2PZ 0.00000 0.00003 0.00002 -0.00002 -0.00005 106 3S -0.00050 0.00091 -0.00054 0.00143 0.00418 107 3PX 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4ZZ 0.00462 183 4XY 0.00714 184 4XZ 0.00535 185 4YZ 0.00752 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 O 8.198881 -0.040897 0.002095 0.232654 -0.034865 -0.046011 2 C -0.040897 4.925838 0.363415 0.511384 -0.045552 0.232654 3 H 0.002095 0.363415 0.566955 -0.045548 -0.000242 -0.034869 4 C 0.232654 0.511384 -0.045548 4.925804 0.363408 -0.040898 5 H -0.034865 -0.045552 -0.000242 0.363408 0.566947 0.002095 6 O -0.046011 0.232654 -0.034869 -0.040898 0.002095 8.198836 7 C 0.265644 -0.062525 0.005511 -0.062509 0.005512 0.265695 8 H -0.034081 0.005087 -0.000316 0.005085 -0.000316 -0.034086 9 H -0.050463 0.005054 0.000721 0.005053 0.000721 -0.050477 10 C 0.002496 -0.014288 -0.000241 -0.027145 0.001156 0.001626 11 H -0.000013 0.000046 -0.000105 0.000247 0.000012 0.000455 12 C -0.000063 0.108696 -0.025386 -0.005098 0.001566 -0.020449 13 H -0.000014 -0.008927 0.000006 0.000945 -0.000045 0.000695 14 C 0.001624 -0.027132 0.001155 -0.014267 -0.000242 0.002493 15 H 0.000454 0.000247 0.000012 0.000047 -0.000105 -0.000013 16 C -0.020441 -0.005099 0.001566 0.108673 -0.025383 -0.000063 17 H 0.000694 0.000944 -0.000045 -0.008924 0.000007 -0.000014 18 C 0.000172 -0.016339 -0.002062 -0.008678 0.000178 0.000368 19 H -0.000004 -0.005281 0.007904 0.000464 -0.000510 0.000142 20 H -0.000001 0.002106 -0.000275 0.000388 0.000014 -0.000024 21 C 0.000366 -0.008675 0.000177 -0.016322 -0.002070 0.000171 22 H 0.000142 0.000464 -0.000511 -0.005295 0.007919 -0.000004 23 H -0.000024 0.000388 0.000014 0.002106 -0.000275 -0.000001 7 8 9 10 11 12 1 O 0.265644 -0.034081 -0.050463 0.002496 -0.000013 -0.000063 2 C -0.062525 0.005087 0.005054 -0.014288 0.000046 0.108696 3 H 0.005511 -0.000316 0.000721 -0.000241 -0.000105 -0.025386 4 C -0.062509 0.005085 0.005053 -0.027145 0.000247 -0.005098 5 H 0.005512 -0.000316 0.000721 0.001156 0.000012 0.001566 6 O 0.265695 -0.034086 -0.050477 0.001626 0.000455 -0.020449 7 C 4.653406 0.370048 0.344926 0.002094 0.000109 0.001062 8 H 0.370048 0.603081 -0.067647 -0.000027 0.000088 0.000223 9 H 0.344926 -0.067647 0.685947 0.000173 0.000002 -0.000104 10 C 0.002094 -0.000027 0.000173 4.863801 0.366955 0.567532 11 H 0.000109 0.000088 0.000002 0.366955 0.612031 -0.049076 12 C 0.001062 0.000223 -0.000104 0.567532 -0.049076 4.996772 13 H -0.000074 0.000003 0.000000 -0.038392 -0.007910 0.361727 14 C 0.002093 -0.000027 0.000173 0.513841 -0.050069 -0.040455 15 H 0.000109 0.000088 0.000002 -0.050073 -0.007056 0.005863 16 C 0.001061 0.000223 -0.000104 -0.040451 0.005862 -0.023077 17 H -0.000074 0.000003 0.000000 0.007059 -0.000146 0.000197 18 C 0.000003 -0.000003 0.000003 -0.024795 0.005621 0.371227 19 H -0.000011 -0.000001 0.000001 0.003491 -0.000185 -0.037699 20 H 0.000000 0.000000 0.000000 -0.005811 -0.000064 -0.034294 21 C 0.000003 -0.000003 0.000003 -0.030122 -0.000116 -0.035086 22 H -0.000011 -0.000001 0.000001 0.000900 0.000016 0.001626 23 H 0.000000 0.000000 0.000000 0.001825 -0.000002 0.002208 13 14 15 16 17 18 1 O -0.000014 0.001624 0.000454 -0.020441 0.000694 0.000172 2 C -0.008927 -0.027132 0.000247 -0.005099 0.000944 -0.016339 3 H 0.000006 0.001155 0.000012 0.001566 -0.000045 -0.002062 4 C 0.000945 -0.014267 0.000047 0.108673 -0.008924 -0.008678 5 H -0.000045 -0.000242 -0.000105 -0.025383 0.000007 0.000178 6 O 0.000695 0.002493 -0.000013 -0.000063 -0.000014 0.000368 7 C -0.000074 0.002093 0.000109 0.001061 -0.000074 0.000003 8 H 0.000003 -0.000027 0.000088 0.000223 0.000003 -0.000003 9 H 0.000000 0.000173 0.000002 -0.000104 0.000000 0.000003 10 C -0.038392 0.513841 -0.050073 -0.040451 0.007059 -0.024795 11 H -0.007910 -0.050069 -0.007056 0.005862 -0.000146 0.005621 12 C 0.361727 -0.040455 0.005863 -0.023077 0.000197 0.371227 13 H 0.610158 0.007059 -0.000146 0.000197 -0.000003 -0.053189 14 C 0.007059 4.863690 0.366953 0.567583 -0.038390 -0.030113 15 H -0.000146 0.366953 0.612040 -0.049076 -0.007912 -0.000116 16 C 0.000197 0.567583 -0.049076 4.996717 0.361728 -0.035097 17 H -0.000003 -0.038390 -0.007912 0.361728 0.610156 0.005215 18 C -0.053189 -0.030113 -0.000116 -0.035097 0.005215 5.075080 19 H -0.001214 0.000899 0.000016 0.001631 -0.000165 0.356917 20 H -0.000541 0.001829 -0.000002 0.002202 -0.000109 0.368644 21 C 0.005215 -0.024796 0.005622 0.371251 -0.053193 0.329149 22 H -0.000165 0.003488 -0.000185 -0.037718 -0.001209 -0.028744 23 H -0.000109 -0.005801 -0.000064 -0.034285 -0.000544 -0.035153 19 20 21 22 23 1 O -0.000004 -0.000001 0.000366 0.000142 -0.000024 2 C -0.005281 0.002106 -0.008675 0.000464 0.000388 3 H 0.007904 -0.000275 0.000177 -0.000511 0.000014 4 C 0.000464 0.000388 -0.016322 -0.005295 0.002106 5 H -0.000510 0.000014 -0.002070 0.007919 -0.000275 6 O 0.000142 -0.000024 0.000171 -0.000004 -0.000001 7 C -0.000011 0.000000 0.000003 -0.000011 0.000000 8 H -0.000001 0.000000 -0.000003 -0.000001 0.000000 9 H 0.000001 0.000000 0.000003 0.000001 0.000000 10 C 0.003491 -0.005811 -0.030122 0.000900 0.001825 11 H -0.000185 -0.000064 -0.000116 0.000016 -0.000002 12 C -0.037699 -0.034294 -0.035086 0.001626 0.002208 13 H -0.001214 -0.000541 0.005215 -0.000165 -0.000109 14 C 0.000899 0.001829 -0.024796 0.003488 -0.005801 15 H 0.000016 -0.000002 0.005622 -0.000185 -0.000064 16 C 0.001631 0.002202 0.371251 -0.037718 -0.034285 17 H -0.000165 -0.000109 -0.053193 -0.001209 -0.000544 18 C 0.356917 0.368644 0.329149 -0.028744 -0.035153 19 H 0.625226 -0.043445 -0.028746 -0.011487 0.004709 20 H -0.043445 0.601470 -0.035156 0.004713 -0.010679 21 C -0.028746 -0.035156 5.075081 0.356905 0.368638 22 H -0.011487 0.004713 0.356905 0.625269 -0.043454 23 H 0.004709 -0.010679 0.368638 -0.043454 0.601480 Mulliken charges: 1 1 O -0.478345 2 C 0.078392 3 H 0.160067 4 C 0.078427 5 H 0.160069 6 O -0.478319 7 C 0.207925 8 H 0.152577 9 H 0.126018 10 C -0.101604 11 H 0.123298 12 C -0.147913 13 H 0.124724 14 C -0.101589 15 H 0.123297 16 C -0.147901 17 H 0.124722 18 C -0.278287 19 H 0.127350 20 H 0.149032 21 C -0.278299 22 H 0.127340 23 H 0.149020 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.478345 2 C 0.238458 4 C 0.238497 6 O -0.478319 7 C 0.486520 10 C 0.021694 12 C -0.023189 14 C 0.021708 16 C -0.023179 18 C -0.001906 21 C -0.001939 APT charges: 1 1 O -0.647137 2 C 0.311511 3 H 0.010282 4 C 0.311610 5 H 0.010270 6 O -0.647140 7 C 0.812933 8 H -0.052747 9 H -0.128392 10 C -0.068148 11 H 0.007988 12 C 0.096443 13 H -0.023349 14 C -0.067964 15 H 0.007982 16 C 0.096295 17 H -0.023349 18 C 0.094273 19 H -0.045907 20 H -0.051920 21 C 0.094297 22 H -0.045919 23 H -0.051915 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 O -0.647137 2 C 0.321793 4 C 0.321880 6 O -0.647140 7 C 0.631794 10 C -0.060159 12 C 0.073094 14 C -0.059982 16 C 0.072947 18 C -0.003554 21 C -0.003537 Electronic spatial extent (au): = 1485.1549 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1276 Y= 0.0000 Z= -1.0840 Tot= 1.0915 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5577 YY= -66.3032 ZZ= -62.1438 XY= 0.0011 XZ= 2.8243 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4439 YY= -2.3016 ZZ= 1.8577 XY= 0.0011 XZ= 2.8243 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 28.7686 YYY= -0.0011 ZZZ= -0.9043 XYY= -4.0790 XXY= 0.0020 XXZ= 0.4499 XZZ= 11.0207 YZZ= 0.0007 YYZ= -2.8064 XYZ= 0.0013 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.8856 YYYY= -453.5199 ZZZZ= -374.8217 XXXY= 0.0087 XXXZ= 18.8565 YYYX= 0.0025 YYYZ= -0.0011 ZZZX= 10.3955 ZZZY= -0.0061 XXYY= -281.2188 XXZZ= -255.2251 YYZZ= -134.5009 XXYZ= 0.0014 YYXZ= 1.1864 ZZXY= 0.0007 N-N= 6.491471459515D+02 E-N=-2.463402009351D+03 KE= 4.958693121556D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.168154 29.026252 2 O -19.168146 29.026367 3 O -10.286021 15.888299 4 O -10.237379 15.880866 5 O -10.236772 15.892190 6 O -10.185784 15.881676 7 O -10.185613 15.887769 8 O -10.184998 15.891292 9 O -10.184983 15.885126 10 O -10.169177 15.876564 11 O -10.168688 15.886139 12 O -1.102117 2.290475 13 O -1.006413 2.783778 14 O -0.830583 1.393775 15 O -0.761099 1.732922 16 O -0.735993 1.473516 17 O -0.729957 1.511905 18 O -0.641463 1.871436 19 O -0.607853 1.697186 20 O -0.606734 1.504723 21 O -0.585295 1.405905 22 O -0.528812 1.344193 23 O -0.500670 1.235645 24 O -0.494693 0.988532 25 O -0.470843 1.372458 26 O -0.453095 1.129708 27 O -0.451443 1.558028 28 O -0.439881 1.455883 29 O -0.408474 1.373783 30 O -0.397516 1.222884 31 O -0.388484 1.335234 32 O -0.379533 1.737979 33 O -0.362683 1.577407 34 O -0.351214 2.030384 35 O -0.345826 1.372169 36 O -0.328508 2.080202 37 O -0.322521 1.474461 38 O -0.317248 1.376128 39 O -0.274650 1.485688 40 O -0.196482 1.364455 41 O -0.190513 1.731274 42 V -0.004620 1.485937 43 V 0.015432 1.609511 44 V 0.081002 0.915245 45 V 0.109310 1.687704 46 V 0.112677 1.183716 47 V 0.119649 0.934081 48 V 0.130578 1.027775 49 V 0.133835 1.168535 50 V 0.145665 1.769733 51 V 0.154507 1.476190 52 V 0.169649 1.340490 53 V 0.171652 1.165896 54 V 0.175192 1.480744 55 V 0.180017 1.674165 56 V 0.197235 1.280003 57 V 0.202998 1.210211 58 V 0.212504 2.247401 59 V 0.242897 1.377353 60 V 0.243188 1.426359 61 V 0.247894 1.298378 62 V 0.305768 1.659865 63 V 0.317429 1.461585 64 V 0.328675 1.784290 65 V 0.375842 2.420622 66 V 0.435525 1.974854 67 V 0.470782 1.836077 68 V 0.482678 1.849524 69 V 0.487317 1.723775 70 V 0.505735 1.943522 71 V 0.530408 2.089265 72 V 0.534098 2.108673 73 V 0.546824 2.682798 74 V 0.570171 2.010626 75 V 0.573648 2.105162 76 V 0.582498 1.893354 77 V 0.582919 2.332702 78 V 0.605968 2.037503 79 V 0.626447 1.941499 80 V 0.646685 2.544744 81 V 0.651716 2.585774 82 V 0.680284 2.396489 83 V 0.691774 2.207487 84 V 0.725479 2.419988 85 V 0.738147 2.502913 86 V 0.747111 2.102227 87 V 0.763057 2.595388 88 V 0.804859 2.689962 89 V 0.813031 2.493374 90 V 0.824740 2.636201 91 V 0.835677 2.550332 92 V 0.847813 2.543854 93 V 0.849115 2.717456 94 V 0.859112 2.467558 95 V 0.866604 2.758912 96 V 0.882297 2.477134 97 V 0.888054 2.763391 98 V 0.891082 2.716567 99 V 0.897250 2.421040 100 V 0.904017 2.640427 101 V 0.919500 2.645884 102 V 0.950551 2.581709 103 V 0.962275 2.723184 104 V 0.973369 2.502710 105 V 0.985604 2.701744 106 V 1.011356 2.626852 107 V 1.053437 2.444088 108 V 1.076110 2.863434 109 V 1.120435 2.670306 110 V 1.129668 2.448799 111 V 1.140316 2.491335 112 V 1.148103 2.912353 113 V 1.199612 2.731556 114 V 1.202986 2.410087 115 V 1.251517 2.443003 116 V 1.289967 2.614493 117 V 1.314332 3.088348 118 V 1.329321 2.513756 119 V 1.399916 2.550911 120 V 1.415032 2.593783 121 V 1.441398 2.613793 122 V 1.462979 2.614756 123 V 1.486725 2.665666 124 V 1.533139 2.751280 125 V 1.563855 2.815559 126 V 1.584154 2.784679 127 V 1.629002 2.826477 128 V 1.644021 2.794669 129 V 1.679865 2.875102 130 V 1.732419 2.883858 131 V 1.746842 2.873348 132 V 1.759804 3.108728 133 V 1.792158 3.008171 134 V 1.858000 3.081162 135 V 1.870899 3.167620 136 V 1.893801 3.375238 137 V 1.898642 3.266056 138 V 1.944175 3.272847 139 V 1.961285 3.454018 140 V 1.963136 3.439896 141 V 1.988872 3.731262 142 V 2.013171 3.677593 143 V 2.015461 3.676341 144 V 2.023246 3.500497 145 V 2.059252 3.569055 146 V 2.077816 3.498419 147 V 2.098813 3.469753 148 V 2.113568 3.535455 149 V 2.181249 3.674409 150 V 2.183733 3.631574 151 V 2.237842 3.551381 152 V 2.261894 3.625869 153 V 2.278215 3.580903 154 V 2.279623 3.533975 155 V 2.316286 3.724497 156 V 2.318613 3.591503 157 V 2.372400 3.754123 158 V 2.414593 3.847197 159 V 2.448602 3.809410 160 V 2.459892 3.794896 161 V 2.464066 3.874427 162 V 2.482336 3.840180 163 V 2.510892 4.035306 164 V 2.550416 3.953383 165 V 2.590788 4.382895 166 V 2.633655 4.414803 167 V 2.648745 4.252937 168 V 2.674130 4.230540 169 V 2.691905 4.389536 170 V 2.701508 4.314841 171 V 2.754752 4.306788 172 V 2.767598 4.287639 173 V 2.803449 4.638530 174 V 2.888674 4.501859 175 V 2.896750 4.660072 176 V 2.943394 4.756896 177 V 3.132757 4.935434 178 V 3.137584 4.878535 179 V 4.011893 10.923918 180 V 4.124320 10.774103 181 V 4.127732 10.127399 182 V 4.223125 10.317920 183 V 4.288357 10.231823 184 V 4.360762 10.435634 185 V 4.379907 10.329732 186 V 4.448625 10.394573 187 V 4.509002 10.502698 188 V 4.603260 10.567486 189 V 4.870957 11.529668 Total kinetic energy from orbitals= 4.958693121556D+02 Exact polarizability: 113.355 0.000 96.187 -1.770 0.001 95.221 Approx polarizability: 162.476 -0.004 176.001 -16.891 0.005 166.127 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 --- -520.9379 -6.3578 -4.7928 -4.6352 -0.0005 -0.0004 Low frequencies --- 0.0006 65.8742 111.0532 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 12.1842754 6.7627807 5.4588953 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 -- -520.9379 65.8640 111.0525 Red. masses -- 7.0576 3.4203 2.2869 Frc consts -- 1.1284 0.0087 0.0166 IR Inten -- 0.5116 0.3409 1.2884 Atom AN X Y Z X Y Z X Y Z 1 8 0.01 0.00 0.02 0.01 0.06 0.17 0.00 -0.01 -0.08 2 6 0.28 -0.10 -0.23 -0.03 -0.08 -0.07 0.00 0.00 -0.06 3 1 -0.21 0.16 0.19 -0.08 -0.19 -0.14 0.00 0.00 -0.06 4 6 0.28 0.10 -0.23 0.03 -0.08 0.07 0.00 0.00 -0.06 5 1 -0.21 -0.16 0.19 0.08 -0.19 0.14 0.00 0.00 -0.06 6 8 0.01 0.00 0.02 -0.01 0.06 -0.17 0.00 0.01 -0.08 7 6 0.02 0.00 0.02 0.00 0.11 0.00 -0.13 0.00 0.24 8 1 0.03 0.00 0.01 0.00 0.26 0.00 -0.55 0.00 0.35 9 1 0.01 0.00 -0.01 0.00 0.03 0.00 0.13 0.00 0.62 10 6 -0.01 0.06 -0.03 0.08 -0.09 0.01 0.07 0.00 -0.02 11 1 0.20 0.00 -0.10 0.16 -0.15 0.02 0.11 0.00 -0.04 12 6 -0.28 0.09 0.21 0.12 -0.04 0.03 0.03 0.00 -0.01 13 1 -0.13 0.06 0.10 0.21 -0.05 0.05 0.03 0.00 -0.02 14 6 -0.01 -0.06 -0.03 -0.08 -0.09 -0.01 0.07 0.00 -0.02 15 1 0.20 0.00 -0.10 -0.16 -0.15 -0.02 0.11 0.00 -0.04 16 6 -0.28 -0.09 0.21 -0.12 -0.04 -0.03 0.03 0.00 -0.01 17 1 -0.13 -0.06 0.10 -0.21 -0.05 -0.05 0.03 0.00 -0.02 18 6 0.00 0.00 0.01 -0.02 0.07 0.11 -0.02 0.00 0.04 19 1 0.11 0.01 0.03 -0.20 0.21 0.13 -0.06 0.00 0.03 20 1 -0.06 -0.02 -0.15 0.01 0.01 0.33 -0.01 0.00 0.08 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 -- 131.8386 162.6186 167.6082 Red. masses -- 4.4016 2.6034 4.6592 Frc consts -- 0.0451 0.0406 0.0771 IR Inten -- 0.0283 0.0366 1.0826 Atom AN X Y Z X Y Z X Y Z 1 8 0.06 0.05 -0.10 -0.09 0.05 0.12 -0.14 0.02 0.20 2 6 -0.07 0.05 0.07 0.04 0.04 -0.03 0.03 0.00 -0.05 3 1 0.00 0.04 0.03 -0.01 0.04 -0.01 0.13 0.02 -0.07 4 6 0.07 0.05 -0.07 -0.04 0.04 0.03 0.03 0.00 -0.05 5 1 0.00 0.04 -0.03 0.00 0.04 0.01 0.13 -0.02 -0.07 6 8 -0.06 0.05 0.10 0.09 0.05 -0.12 -0.14 -0.02 0.20 7 6 0.00 0.08 0.00 0.00 0.01 0.00 -0.06 0.00 -0.01 8 1 0.00 0.00 0.00 0.00 0.09 0.00 0.20 0.00 -0.08 9 1 0.00 0.17 0.00 0.00 -0.11 0.00 -0.23 0.00 -0.26 10 6 0.08 -0.04 -0.04 -0.04 -0.09 0.03 0.22 0.00 -0.13 11 1 0.13 -0.04 -0.07 -0.09 -0.10 0.07 0.37 0.00 -0.21 12 6 0.24 -0.10 -0.12 -0.03 -0.02 0.06 0.03 0.00 -0.08 13 1 0.32 -0.11 -0.16 -0.05 -0.02 0.13 0.03 0.00 -0.10 14 6 -0.08 -0.04 0.04 0.03 -0.09 -0.03 0.22 0.00 -0.13 15 1 -0.13 -0.04 0.07 0.09 -0.10 -0.07 0.37 0.00 -0.21 16 6 -0.24 -0.10 0.12 0.03 -0.02 -0.06 0.03 0.00 -0.08 17 1 -0.32 -0.11 0.16 0.05 -0.02 -0.13 0.03 0.00 -0.10 18 6 0.14 -0.02 -0.08 0.11 0.01 -0.09 -0.08 0.00 0.03 19 1 0.22 -0.16 -0.11 0.41 -0.13 -0.09 -0.18 0.00 0.01 20 1 0.20 0.18 -0.12 0.10 0.18 -0.39 -0.05 0.01 0.14 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 -0.19 0.00 0.01 23 1 -0.20 0.18 0.12 -0.09 0.18 0.39 -0.05 0.00 0.15 7 8 9 A A A Frequencies -- 232.5592 264.5655 391.1413 Red. masses -- 4.1730 4.1078 3.2719 Frc consts -- 0.1330 0.1694 0.2949 IR Inten -- 0.0751 0.7799 3.5615 Atom AN X Y Z X Y Z X Y Z 1 8 0.20 -0.05 -0.04 0.16 0.00 0.00 0.05 -0.01 -0.04 2 6 -0.08 -0.18 -0.03 0.08 0.01 0.07 -0.11 0.00 0.17 3 1 -0.15 -0.25 -0.05 0.13 -0.03 0.02 -0.16 -0.03 0.17 4 6 0.08 -0.18 0.03 0.08 -0.01 0.07 -0.11 0.00 0.17 5 1 0.15 -0.25 0.05 0.13 0.03 0.02 -0.16 0.03 0.17 6 8 -0.20 -0.05 0.04 0.16 0.00 0.00 0.05 0.01 -0.04 7 6 0.00 0.10 0.00 0.15 0.00 0.03 0.03 0.00 0.01 8 1 0.00 0.13 0.00 0.10 0.00 0.05 -0.02 0.00 0.03 9 1 0.00 0.27 0.00 0.18 0.00 0.08 0.08 0.00 0.07 10 6 -0.05 -0.01 0.03 -0.05 -0.01 -0.08 0.16 -0.01 -0.05 11 1 -0.08 -0.02 0.06 -0.01 -0.01 -0.10 0.33 0.02 -0.16 12 6 -0.07 0.06 0.07 -0.05 -0.01 -0.09 -0.14 0.01 0.04 13 1 -0.01 0.05 0.13 -0.06 -0.01 -0.11 -0.25 0.03 0.08 14 6 0.05 -0.01 -0.03 -0.05 0.01 -0.08 0.16 0.01 -0.05 15 1 0.08 -0.02 -0.06 -0.01 0.01 -0.10 0.33 -0.02 -0.16 16 6 0.07 0.06 -0.07 -0.05 0.01 -0.09 -0.14 -0.01 0.04 17 1 0.01 0.05 -0.13 -0.06 0.01 -0.11 -0.25 -0.03 0.08 18 6 0.05 0.12 -0.06 -0.24 0.00 0.07 -0.01 -0.01 -0.10 19 1 0.28 0.05 -0.04 -0.43 0.00 0.03 0.19 -0.01 -0.06 20 1 0.02 0.21 -0.29 -0.18 0.01 0.28 -0.05 0.02 -0.30 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 -- 527.5255 549.2871 582.5737 Red. masses -- 3.2829 5.4809 3.8355 Frc consts -- 0.5383 0.9743 0.7670 IR Inten -- 3.0240 0.0082 1.1345 Atom AN X Y Z X Y Z X Y Z 1 8 0.03 0.01 -0.05 0.02 -0.01 -0.01 -0.04 -0.01 0.09 2 6 0.12 0.01 -0.10 0.01 -0.02 -0.02 -0.20 -0.01 0.22 3 1 0.05 0.05 -0.03 0.01 -0.04 -0.03 -0.36 0.05 0.34 4 6 -0.12 0.01 0.10 -0.01 -0.02 0.02 0.20 -0.01 -0.22 5 1 -0.05 0.05 0.03 -0.01 -0.04 0.03 0.36 0.05 -0.34 6 8 -0.03 0.01 0.05 -0.02 -0.01 0.01 0.04 -0.01 -0.09 7 6 0.00 0.02 0.00 0.00 0.03 0.00 0.00 -0.05 0.00 8 1 0.00 0.01 0.00 0.00 0.03 0.00 0.00 -0.02 0.00 9 1 0.00 0.08 0.00 0.00 0.03 0.00 0.00 -0.06 0.00 10 6 0.23 -0.03 -0.08 0.07 0.18 0.20 0.12 0.03 -0.02 11 1 0.52 -0.08 -0.21 0.04 0.02 0.31 0.28 0.00 -0.09 12 6 -0.09 0.02 0.05 0.08 0.06 0.16 -0.07 0.03 0.04 13 1 0.04 0.00 -0.02 -0.09 0.07 -0.09 -0.04 0.03 -0.02 14 6 -0.23 -0.03 0.08 -0.07 0.18 -0.20 -0.12 0.03 0.02 15 1 -0.52 -0.08 0.21 -0.04 0.02 -0.31 -0.28 0.00 0.09 16 6 0.09 0.02 -0.05 -0.08 0.06 -0.16 0.07 0.03 -0.04 17 1 -0.04 0.00 0.02 0.09 0.07 0.09 0.04 0.03 0.02 18 6 -0.01 -0.02 -0.01 0.16 -0.21 0.14 -0.03 -0.01 0.00 19 1 0.13 -0.05 0.01 0.25 -0.16 0.18 0.10 -0.03 0.01 20 1 -0.07 -0.03 -0.20 0.17 -0.13 0.06 -0.06 -0.02 -0.16 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 -- 597.3797 700.9929 744.6163 Red. masses -- 5.4915 1.1696 6.5796 Frc consts -- 1.1546 0.3386 2.1494 IR Inten -- 2.4052 19.8450 1.5314 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 -0.01 -0.01 0.00 -0.03 0.00 -0.01 0.39 0.01 2 6 -0.06 -0.02 0.08 0.01 -0.02 0.02 -0.11 -0.03 -0.07 3 1 -0.20 -0.01 0.15 -0.25 0.06 0.20 0.01 0.27 0.12 4 6 -0.06 0.02 0.08 0.01 0.02 0.02 -0.11 0.03 -0.07 5 1 -0.20 0.01 0.15 -0.25 -0.06 0.20 0.01 -0.27 0.12 6 8 0.00 0.01 -0.01 0.00 0.03 0.00 -0.01 -0.39 0.01 7 6 -0.01 0.00 0.00 -0.02 0.00 0.00 0.20 0.00 0.07 8 1 -0.02 0.00 0.00 -0.01 0.00 -0.01 0.08 0.00 0.12 9 1 0.00 0.00 0.01 -0.03 0.00 -0.02 0.38 0.00 0.27 10 6 -0.08 0.03 -0.22 -0.05 0.01 0.01 -0.03 0.00 0.01 11 1 -0.04 -0.22 -0.08 0.37 -0.04 -0.18 0.20 -0.05 -0.09 12 6 0.02 0.32 -0.01 0.01 -0.04 -0.01 0.00 0.01 0.00 13 1 0.08 0.31 0.01 0.40 -0.10 -0.21 0.17 -0.02 -0.07 14 6 -0.08 -0.03 -0.22 -0.05 -0.01 0.01 -0.03 0.00 0.01 15 1 -0.04 0.22 -0.08 0.37 0.04 -0.18 0.20 0.05 -0.09 16 6 0.02 -0.32 -0.01 0.01 0.04 -0.01 0.00 -0.01 0.00 17 1 0.08 -0.31 0.01 0.40 0.10 -0.21 0.17 0.02 -0.07 18 6 0.13 0.05 0.14 0.00 0.01 0.00 0.00 0.01 0.01 19 1 -0.08 -0.04 0.05 0.00 0.02 0.00 0.06 -0.02 0.01 20 1 0.09 -0.10 0.21 0.00 0.00 0.00 -0.01 0.03 -0.06 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 -0.03 -0.06 16 17 18 A A A Frequencies -- 781.1976 817.5865 818.3780 Red. masses -- 1.1467 1.6029 1.5535 Frc consts -- 0.4123 0.6313 0.6130 IR Inten -- 15.4362 0.9571 26.6098 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 -0.01 0.00 0.03 -0.03 0.02 0.01 0.03 0.01 2 6 -0.01 0.02 0.00 -0.02 0.04 -0.01 0.12 -0.07 0.03 3 1 0.38 -0.18 -0.33 0.01 0.02 -0.04 -0.40 0.20 0.48 4 6 -0.01 -0.02 0.00 0.02 0.04 0.01 -0.12 -0.07 -0.03 5 1 0.38 0.18 -0.33 -0.01 0.02 0.04 0.40 0.20 -0.48 6 8 0.00 0.01 0.00 -0.03 -0.03 -0.02 -0.01 0.03 -0.01 7 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 8 1 0.00 0.00 0.00 0.00 0.06 0.00 0.00 0.02 0.00 9 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.11 0.00 10 6 -0.04 0.00 0.02 0.07 -0.04 -0.08 -0.01 0.00 -0.03 11 1 0.27 -0.08 -0.09 -0.28 0.01 0.07 -0.13 0.05 0.00 12 6 -0.01 0.04 0.01 0.03 0.06 -0.02 0.01 0.00 -0.01 13 1 0.12 0.02 -0.03 -0.49 0.14 0.29 0.02 0.00 -0.02 14 6 -0.04 0.00 0.02 -0.07 -0.04 0.08 0.01 0.00 0.03 15 1 0.27 0.08 -0.09 0.28 0.01 -0.07 0.13 0.05 0.00 16 6 -0.01 -0.04 0.01 -0.03 0.06 0.02 -0.01 0.00 0.01 17 1 0.12 -0.02 -0.03 0.49 0.14 -0.29 -0.02 0.00 0.02 18 6 -0.02 0.02 0.03 0.06 -0.02 0.00 0.04 0.00 0.01 19 1 0.19 -0.10 0.02 -0.10 -0.02 -0.04 -0.06 0.02 0.00 20 1 -0.05 0.10 -0.20 0.10 -0.01 0.15 0.07 0.02 0.11 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 -- 837.6038 849.3889 866.8433 Red. masses -- 1.9907 1.6202 3.8475 Frc consts -- 0.8229 0.6887 1.7034 IR Inten -- 0.6365 1.7935 11.9653 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.15 -0.13 0.11 2 6 -0.01 0.00 0.00 0.01 0.00 -0.01 -0.01 0.20 -0.09 3 1 0.10 -0.06 -0.09 -0.17 0.10 0.15 -0.31 0.38 0.16 4 6 -0.01 0.00 0.00 0.01 0.00 -0.01 0.01 0.20 0.09 5 1 0.10 0.06 -0.09 -0.17 -0.10 0.15 0.31 0.38 -0.16 6 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 -0.13 -0.11 7 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.11 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.26 0.00 9 1 0.01 0.00 0.00 -0.02 0.00 -0.01 0.00 0.03 0.00 10 6 0.02 0.01 0.06 0.04 0.01 0.01 -0.04 0.01 0.03 11 1 0.09 -0.02 0.04 -0.26 -0.01 0.19 0.14 -0.01 -0.05 12 6 0.01 0.07 0.05 0.06 0.06 0.01 0.01 -0.03 0.00 13 1 0.17 0.06 0.12 0.23 0.04 0.00 0.21 -0.06 -0.11 14 6 0.02 -0.01 0.06 0.04 -0.01 0.01 0.04 0.01 -0.03 15 1 0.09 0.02 0.05 -0.26 0.01 0.19 -0.14 -0.01 0.05 16 6 0.01 -0.07 0.05 0.06 -0.06 0.01 -0.01 -0.03 0.00 17 1 0.17 -0.06 0.12 0.23 -0.04 0.00 -0.21 -0.06 0.11 18 6 -0.02 0.12 -0.13 -0.11 0.08 -0.02 -0.01 0.00 0.01 19 1 -0.34 0.41 -0.08 0.18 -0.16 -0.06 0.02 0.00 0.01 20 1 -0.04 -0.18 0.22 -0.09 0.31 -0.29 -0.02 0.01 -0.04 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 -- 925.8582 961.4560 961.7351 Red. masses -- 2.1421 1.2950 1.7612 Frc consts -- 1.0819 0.7053 0.9598 IR Inten -- 0.6568 0.1793 0.7986 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.01 -0.01 0.01 -0.01 -0.01 0.00 2 6 -0.02 0.01 0.00 0.00 0.03 -0.03 0.00 -0.01 0.02 3 1 0.05 -0.03 -0.06 -0.08 0.16 0.12 0.04 -0.01 0.01 4 6 0.02 0.01 0.00 0.00 -0.03 -0.03 0.00 -0.01 -0.02 5 1 -0.05 -0.03 0.06 -0.09 -0.16 0.12 -0.03 0.00 -0.01 6 8 0.00 0.00 0.00 0.01 0.01 0.01 0.01 -0.01 0.00 7 6 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.03 0.00 8 1 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.03 0.00 9 1 0.00 -0.02 0.00 -0.02 0.00 -0.01 0.00 0.02 0.00 10 6 -0.02 0.04 -0.05 -0.06 -0.02 0.01 -0.12 -0.04 -0.03 11 1 0.10 0.23 -0.24 0.32 -0.10 -0.14 0.52 -0.12 -0.32 12 6 -0.08 -0.13 -0.03 0.08 0.00 -0.01 0.01 0.10 0.00 13 1 -0.26 -0.11 -0.08 -0.40 0.08 0.35 -0.04 0.11 0.10 14 6 0.02 0.04 0.05 -0.05 0.02 0.01 0.13 -0.04 0.03 15 1 -0.10 0.23 0.24 0.30 0.09 -0.13 -0.54 -0.12 0.32 16 6 0.08 -0.13 0.03 0.08 0.00 -0.01 -0.02 0.10 0.00 17 1 0.26 -0.11 0.08 -0.40 -0.08 0.35 0.05 0.11 -0.12 18 6 0.10 0.04 0.11 -0.02 0.03 -0.01 0.07 -0.04 0.01 19 1 0.21 0.25 0.21 0.01 -0.03 -0.03 -0.09 -0.06 -0.03 20 1 0.16 0.21 0.12 0.02 0.15 -0.01 0.08 -0.08 0.11 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 -- 972.1319 1008.1353 1016.9091 Red. masses -- 3.5436 1.7772 5.8213 Frc consts -- 1.9731 1.0642 3.5468 IR Inten -- 62.0275 6.3576 2.3013 Atom AN X Y Z X Y Z X Y Z 1 8 0.06 0.17 -0.02 -0.01 -0.02 0.00 0.00 -0.18 0.07 2 6 -0.05 0.00 -0.08 -0.02 0.02 0.02 -0.21 0.04 -0.18 3 1 -0.38 -0.25 -0.15 0.12 -0.01 -0.07 -0.22 0.12 -0.13 4 6 0.05 0.00 0.08 0.02 0.02 -0.02 -0.21 -0.04 -0.18 5 1 0.38 -0.25 0.15 -0.12 -0.01 0.07 -0.22 -0.12 -0.13 6 8 -0.06 0.17 0.02 0.01 -0.02 0.00 0.00 0.18 0.07 7 6 0.00 -0.35 0.00 0.00 0.03 0.00 0.39 0.00 0.14 8 1 0.00 -0.50 0.00 0.00 0.05 0.00 0.32 0.00 0.16 9 1 0.00 -0.24 0.00 0.00 0.01 0.00 0.42 0.00 0.20 10 6 -0.02 -0.02 -0.02 0.00 -0.06 -0.10 0.01 -0.04 -0.03 11 1 -0.01 -0.02 -0.02 -0.33 0.04 0.01 -0.08 -0.05 0.02 12 6 0.00 0.04 0.01 -0.06 0.08 0.02 -0.03 -0.02 0.02 13 1 0.07 0.03 0.00 0.51 -0.01 -0.25 0.12 -0.05 0.04 14 6 0.02 -0.02 0.02 0.00 -0.06 0.10 0.01 0.04 -0.03 15 1 0.01 -0.02 0.02 0.33 0.04 -0.01 -0.08 0.05 0.02 16 6 0.00 0.04 -0.01 0.06 0.08 -0.02 -0.03 0.02 0.02 17 1 -0.07 0.03 0.00 -0.51 -0.01 0.25 0.12 0.05 0.04 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 0.00 0.04 0.00 0.07 0.05 0.09 0.05 20 1 0.02 -0.03 0.02 0.05 -0.05 0.05 -0.01 -0.04 -0.02 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 -- 1024.9535 1051.8553 1072.3416 Red. masses -- 2.8538 2.0157 1.8902 Frc consts -- 1.7663 1.3140 1.2806 IR Inten -- 4.6102 5.3931 82.5590 Atom AN X Y Z X Y Z X Y Z 1 8 -0.01 0.02 -0.01 0.01 0.00 0.01 0.09 0.00 0.03 2 6 0.02 -0.02 0.03 0.03 -0.01 0.01 -0.06 0.10 -0.05 3 1 0.05 -0.10 -0.04 0.01 0.01 0.03 0.27 0.52 0.16 4 6 0.02 0.02 0.03 -0.03 -0.01 -0.01 -0.06 -0.10 -0.05 5 1 0.05 0.10 -0.04 -0.01 0.01 -0.03 0.27 -0.52 0.16 6 8 -0.01 -0.02 -0.01 -0.01 0.00 -0.01 0.09 0.00 0.03 7 6 -0.03 0.00 -0.02 0.00 -0.01 0.00 -0.13 0.00 -0.01 8 1 -0.04 0.00 -0.01 0.00 0.00 0.00 0.05 0.00 -0.05 9 1 -0.03 0.00 -0.01 0.00 0.04 0.00 -0.20 0.00 -0.11 10 6 -0.01 -0.12 -0.13 -0.04 -0.02 -0.05 0.01 -0.03 -0.01 11 1 -0.17 -0.11 -0.07 -0.06 -0.02 -0.04 -0.03 -0.10 0.05 12 6 -0.04 -0.14 0.04 0.08 0.04 -0.04 -0.04 0.01 0.01 13 1 0.19 -0.16 0.33 -0.12 0.07 0.08 0.13 -0.02 -0.06 14 6 -0.01 0.12 -0.13 0.04 -0.02 0.05 0.01 0.03 -0.01 15 1 -0.17 0.11 -0.07 0.06 -0.02 0.04 -0.03 0.10 0.05 16 6 -0.04 0.14 0.04 -0.08 0.04 0.04 -0.04 -0.01 0.01 17 1 0.19 0.16 0.33 0.12 0.07 -0.08 0.13 0.02 -0.06 18 6 0.03 0.15 0.05 -0.10 -0.01 0.14 0.01 -0.01 0.01 19 1 0.18 0.30 0.14 0.40 -0.13 0.19 0.02 0.05 0.04 20 1 0.04 0.18 0.05 -0.21 0.05 -0.40 -0.05 -0.14 -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 -- 1080.2429 1111.3798 1163.9610 Red. masses -- 3.0195 1.7462 1.5058 Frc consts -- 2.0760 1.2708 1.2019 IR Inten -- 1.4116 4.7864 9.4391 Atom AN X Y Z X Y Z X Y Z 1 8 0.12 0.05 0.09 0.01 0.00 0.00 0.03 0.02 -0.04 2 6 0.13 0.00 0.18 -0.02 0.01 -0.01 -0.02 -0.03 -0.01 3 1 0.60 -0.08 -0.08 0.05 0.08 0.02 -0.07 -0.13 -0.07 4 6 -0.13 0.00 -0.18 -0.02 -0.01 -0.01 -0.02 0.03 -0.01 5 1 -0.60 -0.07 0.07 0.05 -0.08 0.02 -0.07 0.13 -0.07 6 8 -0.12 0.05 -0.09 0.01 0.00 0.00 0.03 -0.02 -0.04 7 6 0.00 -0.14 0.00 -0.01 0.00 0.00 -0.04 0.00 0.18 8 1 0.00 0.00 0.00 0.03 0.00 0.00 0.71 0.00 0.01 9 1 0.00 0.28 0.00 -0.03 0.00 -0.02 -0.46 0.00 -0.42 10 6 0.01 0.00 0.01 0.01 0.10 0.04 0.00 0.00 0.00 11 1 0.02 -0.02 0.03 -0.04 0.46 -0.16 0.00 0.03 -0.02 12 6 -0.01 -0.01 0.00 -0.04 0.00 -0.06 0.01 0.00 0.00 13 1 -0.02 -0.01 -0.02 -0.19 0.02 -0.24 0.01 0.00 0.05 14 6 -0.01 0.00 -0.01 0.01 -0.10 0.04 0.00 0.00 0.00 15 1 -0.02 -0.02 -0.03 -0.04 -0.46 -0.16 0.00 -0.03 -0.02 16 6 0.01 -0.01 0.00 -0.04 0.00 -0.06 0.01 0.00 0.00 17 1 0.02 -0.01 0.02 -0.19 -0.02 -0.24 0.01 0.00 0.05 18 6 0.00 0.00 -0.02 0.03 0.11 0.04 0.00 0.00 0.00 19 1 -0.03 0.03 -0.01 0.11 0.18 0.08 -0.02 -0.04 -0.02 20 1 0.01 -0.03 0.05 0.08 0.24 0.07 0.01 0.02 0.01 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 -- 1187.6646 1191.3250 1198.8761 Red. masses -- 1.1785 1.1627 1.9797 Frc consts -- 0.9794 0.9723 1.6764 IR Inten -- 65.0726 0.0077 235.9407 Atom AN X Y Z X Y Z X Y Z 1 8 -0.04 0.00 -0.03 0.00 0.00 0.00 0.11 0.03 0.08 2 6 0.03 0.01 0.02 0.00 0.00 0.00 -0.06 -0.04 -0.06 3 1 0.03 0.06 0.07 0.03 0.00 -0.01 -0.37 -0.35 -0.20 4 6 0.03 -0.01 0.02 0.00 0.00 0.00 -0.06 0.04 -0.06 5 1 0.03 -0.06 0.07 -0.03 0.00 0.01 -0.37 0.35 -0.20 6 8 -0.04 0.00 -0.03 0.00 0.00 0.00 0.11 -0.03 0.08 7 6 0.04 0.00 0.04 0.00 0.00 0.00 -0.11 0.00 -0.06 8 1 0.12 0.00 0.02 0.00 -0.01 0.00 -0.17 0.00 -0.04 9 1 -0.03 0.00 -0.05 0.00 0.01 0.00 -0.02 0.00 0.05 10 6 0.01 -0.02 0.01 0.00 0.03 -0.02 0.00 0.00 0.01 11 1 0.06 -0.37 0.22 -0.06 0.36 -0.21 0.03 -0.21 0.12 12 6 0.00 0.00 -0.02 0.02 -0.04 0.06 0.01 0.00 0.00 13 1 -0.22 0.02 -0.34 0.24 -0.05 0.49 -0.13 0.01 -0.19 14 6 0.01 0.02 0.01 0.00 0.03 0.02 0.00 0.00 0.01 15 1 0.06 0.37 0.22 0.06 0.36 0.21 0.03 0.21 0.12 16 6 0.00 0.00 -0.02 -0.02 -0.04 -0.06 0.01 0.00 0.00 17 1 -0.22 -0.02 -0.34 -0.24 -0.05 -0.49 -0.13 -0.01 -0.19 18 6 -0.01 0.01 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 19 1 0.14 0.28 0.14 -0.02 -0.07 -0.03 0.05 0.12 0.05 20 1 -0.03 -0.01 -0.04 -0.04 -0.09 -0.02 0.04 0.10 0.02 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 -- 1212.5784 1233.9269 1290.5978 Red. masses -- 1.0769 1.1030 1.0922 Frc consts -- 0.9330 0.9895 1.0718 IR Inten -- 0.3210 4.8084 3.6959 Atom AN X Y Z X Y Z X Y Z 1 8 0.01 0.01 -0.03 -0.01 -0.01 -0.01 0.00 0.00 0.00 2 6 0.02 0.00 0.03 -0.01 0.00 0.00 -0.01 -0.01 -0.01 3 1 -0.03 -0.08 -0.02 0.11 0.06 0.01 0.03 0.06 0.04 4 6 -0.02 0.00 -0.03 -0.01 0.00 0.00 0.01 -0.01 0.01 5 1 0.03 -0.08 0.02 0.11 -0.06 0.01 -0.03 0.06 -0.04 6 8 -0.01 0.01 0.03 -0.01 0.01 -0.01 0.00 0.00 0.00 7 6 0.00 -0.03 0.00 0.01 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.74 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 9 1 0.00 -0.65 0.00 0.01 0.00 0.00 0.00 -0.05 0.00 10 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 -0.01 11 1 0.00 0.01 0.00 0.02 -0.17 0.09 -0.01 -0.02 0.01 12 6 0.00 0.00 0.00 -0.04 -0.01 0.03 0.02 0.00 -0.01 13 1 0.00 0.00 0.00 0.00 -0.02 -0.13 -0.02 0.01 -0.01 14 6 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.01 15 1 0.00 0.01 0.00 0.02 0.17 0.09 0.01 -0.02 -0.01 16 6 0.00 0.00 0.00 -0.04 0.01 0.03 -0.02 0.00 0.01 17 1 0.00 0.00 0.00 0.00 0.02 -0.13 0.03 0.01 0.01 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 -0.15 -0.22 -0.15 0.09 0.42 0.14 20 1 0.00 0.00 0.00 0.25 0.43 0.28 -0.16 -0.48 -0.15 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 -- 1305.0205 1324.0200 1370.2931 Red. masses -- 1.2559 1.9313 1.3238 Frc consts -- 1.2602 1.9948 1.4646 IR Inten -- 0.5265 9.8607 0.9090 Atom AN X Y Z X Y Z X Y Z 1 8 0.02 0.03 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 2 6 -0.06 -0.06 -0.05 -0.02 -0.03 0.00 0.00 0.00 0.00 3 1 0.36 0.46 0.22 0.14 0.07 0.02 0.01 0.00 0.00 4 6 0.06 -0.06 0.05 -0.02 0.03 0.00 0.00 0.00 0.00 5 1 -0.36 0.46 -0.22 0.14 -0.07 0.02 -0.01 0.00 0.00 6 8 -0.02 0.03 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 7 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 -0.15 0.00 0.00 0.00 0.00 0.00 0.01 0.00 9 1 0.00 -0.40 0.00 0.01 0.00 0.01 0.00 0.00 0.00 10 6 0.00 0.00 0.00 -0.02 0.05 -0.06 0.01 -0.03 0.02 11 1 0.00 -0.01 0.01 -0.04 0.14 -0.12 -0.03 0.23 -0.13 12 6 0.00 0.00 0.00 0.06 0.02 0.08 0.01 -0.01 0.03 13 1 0.00 0.00 0.01 0.06 0.02 0.03 -0.16 -0.01 -0.28 14 6 0.00 0.00 0.00 -0.02 -0.05 -0.06 -0.01 -0.03 -0.02 15 1 0.00 -0.01 -0.01 -0.04 -0.14 -0.12 0.03 0.23 0.13 16 6 0.00 0.00 0.00 0.06 -0.02 0.08 -0.01 -0.01 -0.03 17 1 0.00 0.00 -0.01 0.06 -0.02 0.03 0.16 -0.01 0.28 18 6 0.00 0.00 0.01 -0.06 -0.13 -0.05 0.05 0.08 0.05 19 1 0.00 -0.07 -0.02 0.23 0.42 0.23 -0.18 -0.35 -0.17 20 1 0.02 0.06 0.03 0.13 0.27 0.14 -0.13 -0.29 -0.13 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 -- 1405.1400 1459.6508 1461.2472 Red. masses -- 1.5824 1.3464 2.8434 Frc consts -- 1.8408 1.6901 3.5772 IR Inten -- 2.7883 5.4415 58.7706 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.04 -0.02 0.02 -0.02 0.03 -0.01 2 6 0.00 0.00 0.00 0.05 0.03 0.04 0.07 0.23 0.01 3 1 0.00 0.00 0.00 -0.11 -0.15 -0.05 -0.41 -0.16 -0.17 4 6 0.00 0.00 0.00 -0.04 0.03 -0.04 0.07 -0.23 0.01 5 1 0.00 0.00 0.00 0.10 -0.15 0.05 -0.41 0.16 -0.18 6 8 0.00 0.00 0.00 -0.04 -0.02 -0.02 -0.02 -0.03 -0.01 7 6 0.00 0.00 0.00 0.00 0.12 0.00 0.02 0.00 0.03 8 1 0.00 -0.04 0.00 0.00 -0.65 0.00 -0.01 0.00 0.03 9 1 0.00 -0.03 0.00 0.00 -0.69 0.00 -0.05 0.01 -0.07 10 6 0.00 -0.06 0.02 0.00 0.00 0.00 0.01 -0.09 0.05 11 1 -0.06 0.40 -0.25 0.00 -0.01 0.01 0.01 0.12 -0.08 12 6 0.06 0.04 0.08 0.00 0.00 0.00 -0.06 0.06 -0.05 13 1 -0.15 0.05 -0.32 0.01 0.00 0.01 0.18 0.04 0.10 14 6 0.00 -0.06 -0.02 0.00 0.00 0.00 0.01 0.09 0.05 15 1 0.06 0.40 0.25 0.00 -0.01 -0.01 0.01 -0.12 -0.08 16 6 -0.06 0.04 -0.08 0.00 0.00 0.00 -0.06 -0.06 -0.05 17 1 0.15 0.05 0.32 -0.01 0.00 -0.01 0.18 -0.04 0.10 18 6 -0.06 -0.05 -0.06 0.00 0.00 0.00 0.01 -0.07 0.00 19 1 0.11 0.23 0.08 -0.01 0.00 0.00 0.02 0.20 0.10 20 1 0.06 0.18 0.09 -0.01 -0.01 -0.01 0.12 0.24 0.05 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 -- 1483.5667 1518.1592 1539.0045 Red. masses -- 1.8469 1.0984 1.2157 Frc consts -- 2.3951 1.4916 1.6964 IR Inten -- 9.7046 0.8049 9.8834 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 2 6 0.01 0.04 0.00 0.00 0.00 0.00 0.01 0.05 0.00 3 1 -0.04 -0.02 -0.04 0.02 0.01 0.00 -0.07 -0.03 -0.05 4 6 0.01 -0.04 0.00 0.00 0.00 0.00 0.01 -0.05 0.00 5 1 -0.04 0.02 -0.04 -0.02 0.01 0.00 -0.07 0.03 -0.05 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 8 1 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 0.00 0.01 9 1 -0.01 0.00 -0.01 0.00 0.01 0.00 -0.02 0.00 -0.03 10 6 -0.02 -0.12 -0.04 0.01 -0.01 0.02 0.00 0.04 -0.02 11 1 -0.07 0.25 -0.26 0.00 0.06 -0.02 0.00 -0.03 0.02 12 6 0.06 0.00 0.13 0.00 0.01 -0.01 0.01 -0.01 0.02 13 1 -0.22 0.01 -0.48 0.01 0.01 0.02 -0.02 -0.01 -0.01 14 6 -0.02 0.12 -0.04 -0.01 -0.01 -0.02 0.00 -0.04 -0.02 15 1 -0.07 -0.25 -0.26 0.00 0.06 0.02 0.00 0.03 0.02 16 6 0.06 0.00 0.13 0.00 0.01 0.01 0.01 0.01 0.02 17 1 -0.22 -0.01 -0.48 -0.01 0.01 -0.02 -0.02 0.01 -0.01 18 6 -0.01 0.03 -0.01 0.03 -0.04 0.03 -0.04 0.04 -0.04 19 1 -0.11 -0.10 -0.09 -0.45 0.21 0.01 0.44 -0.23 -0.02 20 1 -0.06 -0.07 -0.08 -0.01 0.24 -0.43 0.00 -0.25 0.42 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 -- 1568.9709 1573.4687 1613.1384 Red. masses -- 2.6968 1.2339 3.8023 Frc consts -- 3.9114 1.7999 5.8297 IR Inten -- 18.6263 1.2069 1.7835 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.13 0.01 0.01 0.05 0.01 0.01 0.00 0.00 3 1 -0.08 -0.05 -0.13 -0.04 -0.02 -0.04 -0.02 0.01 0.02 4 6 0.00 -0.13 0.01 0.01 -0.05 0.01 -0.01 0.00 0.00 5 1 -0.08 0.05 -0.13 -0.04 0.02 -0.04 0.02 0.01 -0.02 6 8 0.00 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 7 6 0.06 0.00 0.03 -0.08 0.00 -0.03 0.00 0.00 0.00 8 1 -0.38 0.00 0.12 0.66 0.00 -0.19 0.00 0.00 0.00 9 1 -0.23 0.00 -0.35 0.38 0.00 0.57 0.00 0.00 0.00 10 6 -0.02 0.19 -0.09 0.00 0.05 -0.02 0.07 -0.12 0.21 11 1 0.01 -0.17 0.13 0.00 -0.04 0.03 0.00 0.44 -0.09 12 6 0.03 -0.08 0.09 0.01 -0.02 0.02 -0.08 0.09 -0.21 13 1 -0.03 -0.08 0.00 -0.01 -0.02 0.00 0.15 0.10 0.24 14 6 -0.02 -0.19 -0.09 0.00 -0.05 -0.02 -0.07 -0.12 -0.22 15 1 0.01 0.17 0.13 0.00 0.04 0.03 0.00 0.44 0.09 16 6 0.03 0.08 0.09 0.01 0.02 0.02 0.08 0.09 0.21 17 1 -0.03 0.08 0.00 -0.01 0.02 0.00 -0.15 0.10 -0.24 18 6 0.02 0.02 0.01 0.00 0.01 0.00 0.02 -0.01 0.03 19 1 -0.31 0.01 -0.06 -0.07 0.00 -0.02 0.21 0.00 0.07 20 1 -0.06 0.04 -0.26 -0.01 0.00 -0.06 0.03 -0.05 0.13 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 -- 2966.7354 3016.4995 3032.3260 Red. masses -- 1.0723 1.0614 1.0605 Frc consts -- 5.5608 5.6902 5.7452 IR Inten -- 203.6981 36.2191 76.4470 Atom AN X Y Z X Y Z X Y Z 1 8 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 1 0.00 -0.01 0.01 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 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.07 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.02 0.00 0.16 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.79 0.00 -0.58 0.00 0.00 0.00 0.01 0.00 -0.01 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.03 0.00 14 6 0.00 0.00 0.00 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.03 0.00 18 6 0.00 0.00 0.00 -0.04 0.03 -0.02 0.03 -0.03 0.02 19 1 0.00 0.00 0.01 -0.09 -0.13 0.36 0.10 0.15 -0.40 20 1 0.01 0.00 0.00 0.53 -0.18 -0.15 -0.50 0.17 0.15 21 6 0.00 0.00 0.00 0.04 0.03 0.02 0.03 0.03 0.02 22 1 0.00 0.00 0.01 0.09 -0.13 -0.36 0.10 -0.16 -0.43 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 -- 3033.4160 3058.2824 3111.4827 Red. masses -- 1.1032 1.1034 1.0958 Frc consts -- 5.9808 6.0807 6.2504 IR Inten -- 3.7751 54.7737 40.9709 Atom AN X Y Z X Y Z X Y Z 1 8 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 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 0.01 0.01 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.09 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.22 0.00 0.96 9 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.12 0.00 0.07 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.01 0.00 0.00 0.01 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 -0.11 -0.21 0.55 0.10 0.19 -0.49 0.00 0.00 0.00 20 1 -0.34 0.12 0.08 0.42 -0.15 -0.10 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 -0.53 0.10 -0.19 -0.49 0.00 0.00 0.00 23 1 0.37 0.13 -0.09 0.42 0.15 -0.10 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3160.3509 3163.3287 3182.8016 Red. masses -- 1.0857 1.0878 1.0910 Frc consts -- 6.3891 6.4135 6.5119 IR Inten -- 18.0050 2.4065 29.6874 Atom AN X Y Z X Y Z X Y Z 1 8 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 1 0.00 -0.01 0.01 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 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.01 0.01 0.02 0.01 0.01 0.01 -0.02 -0.02 -0.04 11 1 -0.13 -0.16 -0.24 -0.08 -0.10 -0.16 0.26 0.31 0.49 12 6 -0.01 -0.05 0.00 -0.01 -0.06 0.00 0.00 -0.03 0.00 13 1 0.09 0.62 -0.03 0.09 0.67 -0.03 0.04 0.31 -0.02 14 6 -0.01 0.01 -0.02 0.01 -0.01 0.01 0.02 -0.02 0.04 15 1 0.13 -0.16 0.24 -0.08 0.11 -0.16 -0.26 0.31 -0.49 16 6 0.01 -0.05 0.00 -0.01 0.06 0.00 0.00 -0.03 0.00 17 1 -0.08 0.62 0.03 0.09 -0.67 -0.03 -0.04 0.31 0.02 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.01 -0.02 0.00 0.01 -0.03 0.00 0.00 -0.01 20 1 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 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 0.01 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 -- 3198.6341 3240.2277 3259.6090 Red. masses -- 1.0968 1.0893 1.1027 Frc consts -- 6.6114 6.7380 6.9027 IR Inten -- 25.2850 0.3588 8.2299 Atom AN X Y Z X Y Z X Y Z 1 8 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 -0.02 0.04 -0.04 -0.02 0.04 -0.04 3 1 0.00 0.00 0.00 0.21 -0.43 0.52 0.20 -0.44 0.51 4 6 0.00 0.00 0.00 0.02 0.04 0.04 -0.02 -0.04 -0.04 5 1 0.00 0.00 0.00 -0.21 -0.43 -0.51 0.20 0.44 0.51 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 9 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 10 6 -0.02 -0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.27 0.34 0.52 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.03 0.20 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 14 6 -0.02 0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.27 -0.34 0.51 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.03 -0.20 -0.01 0.00 -0.01 0.00 0.00 0.01 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 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 8 and mass 15.99491 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 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 8 and mass 15.99491 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 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 -- 923.889371806.428391945.93664 X 0.99964 0.00000 0.02684 Y 0.00000 1.00000 0.00001 Z -0.02684 -0.00001 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 0.99907 0.92744 1 imaginary frequencies ignored. Zero-point vibrational energy 507886.1 (Joules/Mol) 121.38769 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 94.76 159.78 189.69 233.97 241.15 (Kelvin) 334.60 380.65 562.76 758.99 790.30 838.19 859.50 1008.57 1071.34 1123.97 1176.32 1177.46 1205.12 1222.08 1247.19 1332.10 1383.32 1383.72 1398.68 1450.48 1463.10 1474.68 1513.38 1542.86 1554.23 1599.03 1674.68 1708.78 1714.05 1724.91 1744.63 1775.34 1856.88 1877.63 1904.97 1971.54 2021.68 2100.11 2102.41 2134.52 2184.29 2214.28 2257.40 2263.87 2320.94 4268.47 4340.06 4362.84 4364.40 4400.18 4476.72 4547.03 4551.32 4579.34 4602.12 4661.96 4689.84 Zero-point correction= 0.193444 (Hartree/Particle) Thermal correction to Energy= 0.202932 Thermal correction to Enthalpy= 0.203876 Thermal correction to Gibbs Free Energy= 0.158436 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= -500.332150 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.341 36.671 95.635 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 25.103 Vibration 1 0.597 1.971 4.273 Vibration 2 0.607 1.940 3.250 Vibration 3 0.612 1.922 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 0.133178D-72 -72.875568 -167.802197 Total V=0 0.126508D+17 16.102119 37.076500 Vib (Bot) 0.280041D-86 -86.552779 -199.295138 Vib (Bot) 1 0.313305D+01 0.495967 1.142007 Vib (Bot) 2 0.184386D+01 0.265729 0.611863 Vib (Bot) 3 0.154561D+01 0.189100 0.435418 Vib (Bot) 4 0.124218D+01 0.094184 0.216868 Vib (Bot) 5 0.120330D+01 0.080373 0.185065 Vib (Bot) 6 0.845965D+00 -0.072648 -0.167278 Vib (Bot) 7 0.732494D+00 -0.135196 -0.311301 Vib (Bot) 8 0.458618D+00 -0.338549 -0.779538 Vib (Bot) 9 0.303866D+00 -0.517317 -1.191167 Vib (Bot) 10 0.285898D+00 -0.543789 -1.252121 Vib (Bot) 11 0.260893D+00 -0.583538 -1.343646 Vib (Bot) 12 0.250631D+00 -0.600965 -1.383772 Vib (V=0) 0.266017D+03 2.424909 5.583559 Vib (V=0) 1 0.367270D+01 0.564985 1.300926 Vib (V=0) 2 0.241045D+01 0.382099 0.879815 Vib (V=0) 3 0.212447D+01 0.327251 0.753523 Vib (V=0) 4 0.183903D+01 0.264590 0.609240 Vib (V=0) 5 0.180304D+01 0.256006 0.589476 Vib (V=0) 6 0.148268D+01 0.171047 0.393850 Vib (V=0) 7 0.138687D+01 0.142037 0.327053 Vib (V=0) 8 0.117848D+01 0.071321 0.164222 Vib (V=0) 9 0.108509D+01 0.035467 0.081667 Vib (V=0) 10 0.107597D+01 0.031799 0.073219 Vib (V=0) 11 0.106397D+01 0.026930 0.062010 Vib (V=0) 12 0.105930D+01 0.025019 0.057608 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.645106D+06 5.809631 13.377170 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000010888 0.000026942 0.000002157 2 6 -0.000005300 -0.000009747 -0.000005432 3 1 -0.000004290 -0.000001423 0.000001627 4 6 -0.000007407 0.000001124 -0.000004463 5 1 0.000003540 -0.000000728 -0.000001013 6 8 -0.000007006 0.000021680 0.000007092 7 6 0.000006741 -0.000033494 0.000005923 8 1 0.000001002 0.000004091 0.000002927 9 1 0.000000891 -0.000007871 0.000001844 10 6 0.000000705 0.000002016 -0.000004683 11 1 -0.000001726 0.000000720 0.000000052 12 6 -0.000000539 0.000000492 0.000004233 13 1 0.000001162 -0.000000421 -0.000000288 14 6 -0.000002945 -0.000001988 0.000002064 15 1 -0.000001345 0.000000308 -0.000000440 16 6 0.000001209 -0.000000164 -0.000005487 17 1 -0.000001158 -0.000000210 0.000000092 18 6 0.000001634 0.000001488 -0.000000517 19 1 0.000002282 -0.000000317 -0.000000678 20 1 0.000000229 0.000000921 -0.000002798 21 6 0.000002021 -0.000002664 -0.000001743 22 1 -0.000001015 -0.000001026 -0.000000519 23 1 0.000000426 0.000000272 0.000000051 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033494 RMS 0.000006722 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000022980 RMS 0.000003280 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 --- -0.03049 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 0.05213 0.05370 0.05407 0.07163 Eigenvalues --- 0.07386 0.08133 0.08404 0.08443 0.09061 Eigenvalues --- 0.09927 0.10479 0.10637 0.11631 0.11815 Eigenvalues --- 0.11895 0.13270 0.14273 0.18201 0.19476 Eigenvalues --- 0.24539 0.25586 0.26777 0.27963 0.28373 Eigenvalues --- 0.31354 0.31973 0.32373 0.32977 0.33211 Eigenvalues --- 0.33249 0.33663 0.34740 0.35392 0.35397 Eigenvalues --- 0.35803 0.35975 0.37097 0.37099 0.40586 Eigenvalues --- 0.42543 0.43449 0.44315 Eigenvectors required to have negative eigenvalues: R6 R8 D7 D11 D16 1 0.56952 0.56938 0.17307 -0.17306 -0.15254 D2 D45 D61 D68 D55 1 0.15252 -0.12041 0.12038 -0.11463 0.11463 Angle between quadratic step and forces= 81.15 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00017211 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63208 0.00000 0.00000 0.00004 0.00004 2.63212 R2 2.68451 -0.00002 0.00000 -0.00011 -0.00011 2.68440 R3 2.04356 0.00000 0.00000 -0.00001 -0.00001 2.04356 R4 2.61426 -0.00001 0.00000 -0.00002 -0.00002 2.61425 R5 2.63212 0.00001 0.00000 0.00000 0.00000 2.63212 R6 4.34814 0.00000 0.00000 0.00018 0.00018 4.34832 R7 2.04355 0.00000 0.00000 0.00001 0.00001 2.04356 R8 4.34853 0.00000 0.00000 -0.00021 -0.00021 4.34832 R9 2.68429 0.00002 0.00000 0.00011 0.00011 2.68440 R10 2.06654 0.00000 0.00000 0.00000 0.00000 2.06655 R11 2.08725 0.00000 0.00000 0.00000 0.00000 2.08725 R12 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R13 2.61308 0.00000 0.00000 -0.00002 -0.00002 2.61306 R14 2.66722 0.00000 0.00000 0.00001 0.00001 2.66722 R15 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R16 2.86224 0.00000 0.00000 -0.00001 -0.00001 2.86224 R17 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R18 2.61305 0.00000 0.00000 0.00001 0.00001 2.61306 R19 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R20 2.86224 0.00000 0.00000 0.00000 0.00000 2.86224 R21 2.07552 0.00000 0.00000 0.00000 0.00000 2.07553 R22 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R23 2.94354 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 1.84716 0.00001 0.00000 0.00005 0.00005 1.84721 A2 2.22086 0.00000 0.00000 0.00002 0.00002 2.22089 A3 2.03260 0.00000 0.00000 0.00004 0.00004 2.03264 A4 1.54618 0.00000 0.00000 -0.00013 -0.00013 1.54605 A5 1.90152 0.00000 0.00000 0.00004 0.00004 1.90156 A6 1.86844 0.00000 0.00000 -0.00006 -0.00006 1.86838 A7 1.78481 0.00000 0.00000 0.00002 0.00002 1.78483 A8 1.90161 0.00000 0.00000 -0.00005 -0.00005 1.90156 A9 2.03265 0.00000 0.00000 -0.00001 -0.00001 2.03264 A10 1.78489 0.00000 0.00000 -0.00006 -0.00006 1.78483 A11 2.22089 0.00000 0.00000 -0.00001 -0.00001 2.22089 A12 1.86831 0.00000 0.00000 0.00007 0.00007 1.86838 A13 1.54595 0.00000 0.00000 0.00011 0.00011 1.54605 A14 1.84726 0.00000 0.00000 -0.00004 -0.00004 1.84721 A15 1.87263 -0.00001 0.00000 -0.00002 -0.00002 1.87260 A16 1.91213 0.00001 0.00000 0.00007 0.00007 1.91220 A17 1.91796 -0.00001 0.00000 -0.00001 -0.00001 1.91795 A18 1.91226 0.00000 0.00000 -0.00005 -0.00005 1.91220 A19 1.91793 0.00001 0.00000 0.00002 0.00002 1.91795 A20 1.93005 0.00000 0.00000 0.00000 0.00000 1.93005 A21 2.09670 0.00000 0.00000 -0.00002 -0.00002 2.09668 A22 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A23 2.06890 0.00000 0.00000 0.00003 0.00003 2.06893 A24 1.69852 0.00000 0.00000 -0.00003 -0.00003 1.69849 A25 1.73626 0.00000 0.00000 0.00000 0.00000 1.73626 A26 1.64407 0.00000 0.00000 -0.00014 -0.00014 1.64394 A27 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A28 2.10601 0.00000 0.00000 0.00006 0.00006 2.10607 A29 2.02368 0.00000 0.00000 0.00001 0.00001 2.02368 A30 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A31 2.06896 0.00000 0.00000 -0.00003 -0.00003 2.06893 A32 2.09666 0.00000 0.00000 0.00002 0.00002 2.09668 A33 1.69846 0.00000 0.00000 0.00003 0.00003 1.69849 A34 1.73626 0.00000 0.00000 0.00000 0.00000 1.73626 A35 1.64381 0.00000 0.00000 0.00012 0.00012 1.64394 A36 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A37 2.10614 0.00000 0.00000 -0.00007 -0.00007 2.10607 A38 2.02368 0.00000 0.00000 0.00000 0.00000 2.02368 A39 1.92276 0.00000 0.00000 -0.00002 -0.00002 1.92274 A40 1.88593 0.00000 0.00000 0.00004 0.00004 1.88597 A41 1.96918 0.00000 0.00000 -0.00001 -0.00001 1.96917 A42 1.83827 0.00000 0.00000 -0.00002 -0.00002 1.83825 A43 1.93667 0.00000 0.00000 0.00000 0.00000 1.93667 A44 1.90562 0.00000 0.00000 0.00001 0.00001 1.90562 A45 1.96917 0.00000 0.00000 0.00001 0.00001 1.96917 A46 1.92271 0.00000 0.00000 0.00003 0.00003 1.92274 A47 1.88602 0.00000 0.00000 -0.00005 -0.00005 1.88597 A48 1.93666 0.00000 0.00000 0.00001 0.00001 1.93667 A49 1.90563 0.00000 0.00000 -0.00001 -0.00001 1.90562 A50 1.83823 0.00000 0.00000 0.00002 0.00002 1.83825 D1 -0.18710 0.00000 0.00000 -0.00007 -0.00007 -0.18717 D2 2.47193 0.00000 0.00000 -0.00019 -0.00019 2.47174 D3 -2.16055 0.00000 0.00000 -0.00010 -0.00010 -2.16065 D4 0.30134 0.00000 0.00000 0.00009 0.00009 0.30144 D5 2.37598 0.00000 0.00000 0.00005 0.00005 2.37604 D6 -1.78334 0.00000 0.00000 0.00009 0.00009 -1.78325 D7 2.59219 0.00000 0.00000 0.00021 0.00021 2.59239 D8 -0.00035 0.00000 0.00000 0.00035 0.00035 0.00000 D9 -1.77300 0.00000 0.00000 0.00015 0.00015 -1.77285 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -2.59254 0.00000 0.00000 0.00015 0.00015 -2.59239 D12 1.91799 0.00000 0.00000 -0.00005 -0.00005 1.91794 D13 -1.91794 0.00000 0.00000 0.00000 0.00000 -1.91794 D14 1.77271 0.00000 0.00000 0.00014 0.00014 1.77285 D15 0.00006 0.00000 0.00000 -0.00006 -0.00006 0.00000 D16 -2.47161 0.00000 0.00000 -0.00013 -0.00013 -2.47174 D17 0.18712 0.00000 0.00000 0.00004 0.00004 0.18717 D18 2.16066 0.00000 0.00000 -0.00001 -0.00001 2.16065 D19 -3.03987 0.00000 0.00000 0.00000 0.00000 -3.03987 D20 -0.92571 0.00000 0.00000 -0.00001 -0.00001 -0.92572 D21 1.11978 0.00000 0.00000 -0.00003 -0.00003 1.11975 D22 0.99647 0.00000 0.00000 0.00004 0.00004 0.99651 D23 3.11063 0.00000 0.00000 0.00003 0.00003 3.11066 D24 -1.12706 0.00000 0.00000 0.00000 0.00000 -1.12706 D25 -1.00146 0.00000 0.00000 0.00001 0.00001 -1.00145 D26 1.11270 0.00000 0.00000 0.00000 0.00000 1.11270 D27 -3.12500 0.00000 0.00000 -0.00002 -0.00002 -3.12502 D28 1.00146 0.00000 0.00000 -0.00001 -0.00001 1.00145 D29 -1.11268 0.00000 0.00000 -0.00002 -0.00002 -1.11270 D30 3.12507 0.00000 0.00000 -0.00005 -0.00005 3.12502 D31 -0.99655 0.00000 0.00000 0.00004 0.00004 -0.99651 D32 -3.11069 0.00000 0.00000 0.00004 0.00004 -3.11066 D33 1.12705 0.00000 0.00000 0.00001 0.00001 1.12706 D34 3.03987 0.00000 0.00000 -0.00001 -0.00001 3.03987 D35 0.92573 0.00000 0.00000 -0.00001 -0.00001 0.92572 D36 -1.11971 0.00000 0.00000 -0.00004 -0.00004 -1.11975 D37 -0.30136 0.00000 0.00000 -0.00008 -0.00008 -0.30144 D38 -2.37592 0.00000 0.00000 -0.00012 -0.00012 -2.37603 D39 1.78334 0.00000 0.00000 -0.00009 -0.00009 1.78325 D40 1.73962 0.00000 0.00000 0.00008 0.00008 1.73970 D41 -0.09529 0.00000 0.00000 0.00009 0.00009 -0.09520 D42 -2.81009 0.00000 0.00000 -0.00009 -0.00009 -2.81018 D43 -1.15239 0.00000 0.00000 0.00004 0.00004 -1.15234 D44 -2.98730 0.00000 0.00000 0.00006 0.00006 -2.98724 D45 0.58109 0.00000 0.00000 -0.00012 -0.00012 0.58096 D46 0.00008 0.00000 0.00000 -0.00008 -0.00008 0.00000 D47 -2.89294 0.00000 0.00000 -0.00005 -0.00005 -2.89298 D48 2.89303 0.00000 0.00000 -0.00005 -0.00005 2.89298 D49 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D50 -0.96186 0.00000 0.00000 0.00033 0.00033 -0.96153 D51 -2.96154 0.00000 0.00000 0.00034 0.00034 -2.96120 D52 1.21311 0.00000 0.00000 0.00031 0.00031 1.21342 D53 -2.72587 0.00000 0.00000 0.00044 0.00044 -2.72543 D54 1.55763 0.00000 0.00000 0.00045 0.00045 1.55809 D55 -0.55090 0.00000 0.00000 0.00042 0.00042 -0.55048 D56 0.83013 0.00000 0.00000 0.00026 0.00026 0.83039 D57 -1.16956 0.00000 0.00000 0.00028 0.00028 -1.16928 D58 3.00510 0.00000 0.00000 0.00024 0.00024 3.00534 D59 1.15231 0.00000 0.00000 0.00003 0.00003 1.15234 D60 2.98719 0.00000 0.00000 0.00005 0.00005 2.98724 D61 -0.58084 0.00000 0.00000 -0.00012 -0.00012 -0.58096 D62 -1.73976 0.00000 0.00000 0.00007 0.00007 -1.73970 D63 0.09512 0.00000 0.00000 0.00008 0.00008 0.09520 D64 2.81027 0.00000 0.00000 -0.00009 -0.00009 2.81018 D65 -1.21373 0.00000 0.00000 0.00031 0.00031 -1.21342 D66 0.96118 0.00000 0.00000 0.00035 0.00035 0.96153 D67 2.96084 0.00000 0.00000 0.00035 0.00035 2.96120 D68 0.55006 0.00000 0.00000 0.00041 0.00041 0.55048 D69 2.72497 0.00000 0.00000 0.00045 0.00045 2.72542 D70 -1.55855 0.00000 0.00000 0.00046 0.00046 -1.55809 D71 -3.00559 0.00000 0.00000 0.00025 0.00025 -3.00534 D72 -0.83068 0.00000 0.00000 0.00028 0.00028 -0.83039 D73 1.16899 0.00000 0.00000 0.00029 0.00029 1.16928 D74 0.00052 0.00000 0.00000 -0.00052 -0.00052 0.00000 D75 -2.16674 0.00000 0.00000 -0.00057 -0.00057 -2.16732 D76 2.09791 0.00000 0.00000 -0.00059 -0.00059 2.09732 D77 2.16788 0.00000 0.00000 -0.00056 -0.00056 2.16732 D78 0.00061 0.00000 0.00000 -0.00061 -0.00061 0.00000 D79 -2.01793 0.00000 0.00000 -0.00062 -0.00062 -2.01855 D80 -2.09674 0.00000 0.00000 -0.00058 -0.00058 -2.09732 D81 2.01918 0.00000 0.00000 -0.00062 -0.00062 2.01855 D82 0.00064 0.00000 0.00000 -0.00064 -0.00064 0.00000 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000934 0.001800 YES RMS Displacement 0.000172 0.001200 YES Predicted change in Energy=-7.791483D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.3928 -DE/DX = 0.0 ! ! R2 R(1,7) 1.4206 -DE/DX = 0.0 ! ! R3 R(2,3) 1.0814 -DE/DX = 0.0 ! ! R4 R(2,4) 1.3834 -DE/DX = 0.0 ! ! R5 R(2,6) 1.3929 -DE/DX = 0.0 ! ! R6 R(2,12) 2.3009 -DE/DX = 0.0 ! ! R7 R(4,5) 1.0814 -DE/DX = 0.0 ! ! R8 R(4,16) 2.3011 -DE/DX = 0.0 ! ! R9 R(6,7) 1.4205 -DE/DX = 0.0 ! ! R10 R(7,8) 1.0936 -DE/DX = 0.0 ! ! R11 R(7,9) 1.1045 -DE/DX = 0.0 ! ! R12 R(10,11) 1.0871 -DE/DX = 0.0 ! ! R13 R(10,12) 1.3828 -DE/DX = 0.0 ! ! R14 R(10,14) 1.4114 -DE/DX = 0.0 ! ! R15 R(12,13) 1.0889 -DE/DX = 0.0 ! ! R16 R(12,18) 1.5146 -DE/DX = 0.0 ! ! R17 R(14,15) 1.0871 -DE/DX = 0.0 ! ! R18 R(14,16) 1.3828 -DE/DX = 0.0 ! ! R19 R(16,17) 1.0889 -DE/DX = 0.0 ! ! R20 R(16,21) 1.5146 -DE/DX = 0.0 ! ! R21 R(18,19) 1.0983 -DE/DX = 0.0 ! ! R22 R(18,20) 1.0987 -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(4,1,7) 105.8347 -DE/DX = 0.0 ! ! A2 A(3,2,4) 127.246 -DE/DX = 0.0 ! ! A3 A(3,2,6) 116.4596 -DE/DX = 0.0 ! ! A4 A(3,2,12) 88.5895 -DE/DX = 0.0 ! ! A5 A(4,2,6) 108.9491 -DE/DX = 0.0 ! ! A6 A(4,2,12) 107.054 -DE/DX = 0.0 ! ! A7 A(6,2,12) 102.2623 -DE/DX = 0.0 ! ! A8 A(1,4,2) 108.954 -DE/DX = 0.0 ! ! A9 A(1,4,5) 116.4625 -DE/DX = 0.0 ! ! A10 A(1,4,16) 102.2668 -DE/DX = 0.0 ! ! A11 A(2,4,5) 127.2478 -DE/DX = 0.0 ! ! A12 A(2,4,16) 107.0463 -DE/DX = 0.0 ! ! A13 A(5,4,16) 88.5762 -DE/DX = 0.0 ! ! A14 A(2,6,7) 105.84 -DE/DX = 0.0 ! ! A15 A(1,7,6) 107.2936 -DE/DX = 0.0 ! ! A16 A(1,7,8) 109.5572 -DE/DX = 0.0 ! ! A17 A(1,7,9) 109.8908 -DE/DX = 0.0 ! ! A18 A(6,7,8) 109.5642 -DE/DX = 0.0 ! ! A19 A(6,7,9) 109.8895 -DE/DX = 0.0 ! ! A20 A(8,7,9) 110.5836 -DE/DX = 0.0 ! ! A21 A(11,10,12) 120.1322 -DE/DX = 0.0 ! ! A22 A(11,10,14) 119.7621 -DE/DX = 0.0 ! ! A23 A(12,10,14) 118.5395 -DE/DX = 0.0 ! ! A24 A(2,12,10) 97.3183 -DE/DX = 0.0 ! ! A25 A(2,12,13) 99.4803 -DE/DX = 0.0 ! ! A26 A(2,12,18) 94.1984 -DE/DX = 0.0 ! ! A27 A(10,12,13) 119.0006 -DE/DX = 0.0 ! ! A28 A(10,12,18) 120.6653 -DE/DX = 0.0 ! ! A29 A(13,12,18) 115.9482 -DE/DX = 0.0 ! ! A30 A(10,14,15) 119.7621 -DE/DX = 0.0 ! ! A31 A(10,14,16) 118.5427 -DE/DX = 0.0 ! ! A32 A(15,14,16) 120.1299 -DE/DX = 0.0 ! ! A33 A(4,16,14) 97.3145 -DE/DX = 0.0 ! ! A34 A(4,16,17) 99.4805 -DE/DX = 0.0 ! ! A35 A(4,16,21) 94.1834 -DE/DX = 0.0 ! ! A36 A(14,16,17) 119.0006 -DE/DX = 0.0 ! ! A37 A(14,16,21) 120.6727 -DE/DX = 0.0 ! ! A38 A(17,16,21) 115.9484 -DE/DX = 0.0 ! ! A39 A(12,18,19) 110.1661 -DE/DX = 0.0 ! ! A40 A(12,18,20) 108.0557 -DE/DX = 0.0 ! ! A41 A(12,18,21) 112.8258 -DE/DX = 0.0 ! ! A42 A(19,18,20) 105.3248 -DE/DX = 0.0 ! ! A43 A(19,18,21) 110.9628 -DE/DX = 0.0 ! ! A44 A(20,18,21) 109.1837 -DE/DX = 0.0 ! ! A45 A(16,21,18) 112.825 -DE/DX = 0.0 ! ! A46 A(16,21,22) 110.1631 -DE/DX = 0.0 ! ! A47 A(16,21,23) 108.061 -DE/DX = 0.0 ! ! A48 A(18,21,22) 110.9625 -DE/DX = 0.0 ! ! A49 A(18,21,23) 109.1847 -DE/DX = 0.0 ! ! A50 A(22,21,23) 105.3229 -DE/DX = 0.0 ! ! D1 D(7,1,4,2) -10.7199 -DE/DX = 0.0 ! ! D2 D(7,1,4,5) 141.6312 -DE/DX = 0.0 ! ! D3 D(7,1,4,16) -123.7904 -DE/DX = 0.0 ! ! D4 D(4,1,7,6) 17.2657 -DE/DX = 0.0 ! ! D5 D(4,1,7,8) 136.1336 -DE/DX = 0.0 ! ! D6 D(4,1,7,9) -102.178 -DE/DX = 0.0 ! ! D7 D(3,2,4,1) 148.5213 -DE/DX = 0.0 ! ! D8 D(3,2,4,5) -0.0201 -DE/DX = 0.0 ! ! D9 D(3,2,4,16) -101.5855 -DE/DX = 0.0 ! ! D10 D(6,2,4,1) -0.0002 -DE/DX = 0.0 ! ! D11 D(6,2,4,5) -148.5416 -DE/DX = 0.0 ! ! D12 D(6,2,4,16) 109.893 -DE/DX = 0.0 ! ! D13 D(12,2,4,1) -109.8897 -DE/DX = 0.0 ! ! D14 D(12,2,4,5) 101.5689 -DE/DX = 0.0 ! ! D15 D(12,2,4,16) 0.0034 -DE/DX = 0.0 ! ! D16 D(3,2,6,7) -141.6127 -DE/DX = 0.0 ! ! D17 D(4,2,6,7) 10.7214 -DE/DX = 0.0 ! ! D18 D(12,2,6,7) 123.7966 -DE/DX = 0.0 ! ! D19 D(3,2,12,10) -174.1717 -DE/DX = 0.0 ! ! D20 D(3,2,12,13) -53.0395 -DE/DX = 0.0 ! ! D21 D(3,2,12,18) 64.1586 -DE/DX = 0.0 ! ! D22 D(4,2,12,10) 57.0937 -DE/DX = 0.0 ! ! D23 D(4,2,12,13) 178.2259 -DE/DX = 0.0 ! ! D24 D(4,2,12,18) -64.576 -DE/DX = 0.0 ! ! D25 D(6,2,12,10) -57.3795 -DE/DX = 0.0 ! ! D26 D(6,2,12,13) 63.7527 -DE/DX = 0.0 ! ! D27 D(6,2,12,18) -179.0492 -DE/DX = 0.0 ! ! D28 D(1,4,16,14) 57.3793 -DE/DX = 0.0 ! ! D29 D(1,4,16,17) -63.7519 -DE/DX = 0.0 ! ! D30 D(1,4,16,21) 179.0531 -DE/DX = 0.0 ! ! D31 D(2,4,16,14) -57.0984 -DE/DX = 0.0 ! ! D32 D(2,4,16,17) -178.2296 -DE/DX = 0.0 ! ! D33 D(2,4,16,21) 64.5754 -DE/DX = 0.0 ! ! D34 D(5,4,16,14) 174.1718 -DE/DX = 0.0 ! ! D35 D(5,4,16,17) 53.0406 -DE/DX = 0.0 ! ! D36 D(5,4,16,21) -64.1545 -DE/DX = 0.0 ! ! D37 D(2,6,7,1) -17.2665 -DE/DX = 0.0 ! ! D38 D(2,6,7,8) -136.1299 -DE/DX = 0.0 ! ! D39 D(2,6,7,9) 102.178 -DE/DX = 0.0 ! ! D40 D(11,10,12,2) 99.6729 -DE/DX = 0.0 ! ! D41 D(11,10,12,13) -5.4599 -DE/DX = 0.0 ! ! D42 D(11,10,12,18) -161.0064 -DE/DX = 0.0 ! ! D43 D(14,10,12,2) -66.027 -DE/DX = 0.0 ! ! D44 D(14,10,12,13) -171.1598 -DE/DX = 0.0 ! ! D45 D(14,10,12,18) 33.2937 -DE/DX = 0.0 ! ! D46 D(11,10,14,15) 0.0045 -DE/DX = 0.0 ! ! D47 D(11,10,14,16) -165.753 -DE/DX = 0.0 ! ! D48 D(12,10,14,15) 165.7587 -DE/DX = 0.0 ! ! D49 D(12,10,14,16) 0.0011 -DE/DX = 0.0 ! ! D50 D(2,12,18,19) -55.1104 -DE/DX = 0.0 ! ! D51 D(2,12,18,20) -169.6838 -DE/DX = 0.0 ! ! D52 D(2,12,18,21) 69.5063 -DE/DX = 0.0 ! ! D53 D(10,12,18,19) -156.1807 -DE/DX = 0.0 ! ! D54 D(10,12,18,20) 89.2459 -DE/DX = 0.0 ! ! D55 D(10,12,18,21) -31.5641 -DE/DX = 0.0 ! ! D56 D(13,12,18,19) 47.5627 -DE/DX = 0.0 ! ! D57 D(13,12,18,20) -67.0107 -DE/DX = 0.0 ! ! D58 D(13,12,18,21) 172.1793 -DE/DX = 0.0 ! ! D59 D(10,14,16,4) 66.0226 -DE/DX = 0.0 ! ! D60 D(10,14,16,17) 171.1534 -DE/DX = 0.0 ! ! D61 D(10,14,16,21) -33.2797 -DE/DX = 0.0 ! ! D62 D(15,14,16,4) -99.6811 -DE/DX = 0.0 ! ! D63 D(15,14,16,17) 5.4497 -DE/DX = 0.0 ! ! D64 D(15,14,16,21) 161.0166 -DE/DX = 0.0 ! ! D65 D(4,16,21,18) -69.5419 -DE/DX = 0.0 ! ! D66 D(4,16,21,22) 55.0715 -DE/DX = 0.0 ! ! D67 D(4,16,21,23) 169.6438 -DE/DX = 0.0 ! ! D68 D(14,16,21,18) 31.5161 -DE/DX = 0.0 ! ! D69 D(14,16,21,22) 156.1295 -DE/DX = 0.0 ! ! D70 D(14,16,21,23) -89.2982 -DE/DX = 0.0 ! ! D71 D(17,16,21,18) -172.2075 -DE/DX = 0.0 ! ! D72 D(17,16,21,22) -47.5942 -DE/DX = 0.0 ! ! D73 D(17,16,21,23) 66.9782 -DE/DX = 0.0 ! ! D74 D(12,18,21,16) 0.03 -DE/DX = 0.0 ! ! D75 D(12,18,21,22) -124.1453 -DE/DX = 0.0 ! ! D76 D(12,18,21,23) 120.2012 -DE/DX = 0.0 ! ! D77 D(19,18,21,16) 124.2101 -DE/DX = 0.0 ! ! D78 D(19,18,21,22) 0.0348 -DE/DX = 0.0 ! ! D79 D(19,18,21,23) -115.6186 -DE/DX = 0.0 ! ! D80 D(20,18,21,16) -120.1344 -DE/DX = 0.0 ! ! D81 D(20,18,21,22) 115.6903 -DE/DX = 0.0 ! ! 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.00000005|||@ I MET A TRAVELLER FROM AN ANTIQUE LAND WHO SAID... TWO VAST AND TRUNKLESS LEGS OF STONE STAND IN THE DESERT..... NEAR THEM, ON THE SAND, HALF SUNK, A SHATTERED VISAGE LIES, WHOSE FROWN, AND WRINKLED LIP, AND SNEER OF COLD COMMAND TELL THAT ITS SCULPTOR WELL THOSE PASSIONS READ WHICH YET SURVIVE, STAMPED ON THESE LIFELESS THINGS THE HAND THAT MOCKED THEM, AND THE HEART THAT FED- AND ON THE PEDESTAL THESE WORDS APPEAR MY NAME IS OZYMANDIAS, KING OF KINGS-- LOOK ON MY WORKS YE MIGHTY AND DESPAIR. NOTHING BESIDE REMAINS, ROUND THE DECAY OF THAT COLOSSAL WRECK, BOUNDLESS AND BARE THE LONE AND LEVEL SANDS STRETCH FAR AWAY. SHELLEY Job cpu time: 0 days 0 hours 9 minutes 19.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 17 16:43:27 2017.