Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11524. 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 02-Nov-2017 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\em2015\Desktop\computational\EX2ENDO1-1-1-PM6-B3L.chk Default route: MaxDisk=10GB --------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity --------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=3,38=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=1,25=1,30=1,71=2,74=-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=2,8=2,9=2,10=2,28=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=3/3(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=-5/1,2,3; 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=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.60078 0.70469 1.45226 C -0.99128 1.35679 0.29052 C -0.98985 -1.35654 0.29133 C -0.60016 -0.70328 1.4528 H -0.1392 1.25059 2.26981 H -0.13823 -1.2482 2.27078 C 0.62255 0.69928 -0.95621 H 0.29489 1.41374 -1.68693 C 0.62255 -0.70005 -0.95541 H 0.29567 -1.41503 -1.68606 H -0.83513 -2.42994 0.18975 H -0.83709 2.43013 0.18784 C -2.08077 -0.77197 -0.57392 H -2.0184 -1.1582 -1.60807 H -3.05407 -1.1377 -0.18164 C -2.08132 0.7706 -0.57465 H -2.01873 1.1559 -1.60914 H -3.0551 1.13601 -0.18323 O 1.74905 1.16435 -0.24435 O 1.74947 -1.16415 -0.24332 C 2.40404 0.00044 0.32816 H 3.44959 0.00048 -0.00435 H 2.23771 0.00093 1.41334 Add virtual bond connecting atoms C7 and C2 Dist= 4.05D+00. Add virtual bond connecting atoms C9 and C3 Dist= 4.05D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3883 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.408 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.086 calculate D2E/DX2 analytically ! ! R4 R(2,7) 2.1427 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.0892 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.5101 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3884 calculate D2E/DX2 analytically ! ! R8 R(3,9) 2.1413 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.0892 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.5101 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.086 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.0732 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.3993 calculate D2E/DX2 analytically ! ! R14 R(7,19) 1.4114 calculate D2E/DX2 analytically ! ! R15 R(9,10) 1.0733 calculate D2E/DX2 analytically ! ! R16 R(9,20) 1.4115 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.1057 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.1113 calculate D2E/DX2 analytically ! ! R19 R(13,16) 1.5426 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.1057 calculate D2E/DX2 analytically ! ! R21 R(16,18) 1.1113 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.4531 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.453 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.0972 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.0979 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.0443 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.8897 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 120.1446 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 97.5222 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 120.128 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 120.0091 calculate D2E/DX2 analytically ! ! A7 A(7,2,12) 98.1015 calculate D2E/DX2 analytically ! ! A8 A(7,2,16) 95.2327 calculate D2E/DX2 analytically ! ! A9 A(12,2,16) 115.5125 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 97.5545 calculate D2E/DX2 analytically ! ! A11 A(4,3,11) 120.1207 calculate D2E/DX2 analytically ! ! A12 A(4,3,13) 119.996 calculate D2E/DX2 analytically ! ! A13 A(9,3,11) 98.0983 calculate D2E/DX2 analytically ! ! A14 A(9,3,13) 95.2608 calculate D2E/DX2 analytically ! ! A15 A(11,3,13) 115.509 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 118.0394 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 120.1482 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 120.8901 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 87.8183 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 107.8506 calculate D2E/DX2 analytically ! ! A21 A(2,7,19) 101.9216 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 131.7678 calculate D2E/DX2 analytically ! ! A23 A(8,7,19) 111.5758 calculate D2E/DX2 analytically ! ! A24 A(9,7,19) 109.2213 calculate D2E/DX2 analytically ! ! A25 A(3,9,7) 107.8732 calculate D2E/DX2 analytically ! ! A26 A(3,9,10) 87.8675 calculate D2E/DX2 analytically ! ! A27 A(3,9,20) 101.9257 calculate D2E/DX2 analytically ! ! A28 A(7,9,10) 131.7423 calculate D2E/DX2 analytically ! ! A29 A(7,9,20) 109.2131 calculate D2E/DX2 analytically ! ! A30 A(10,9,20) 111.5657 calculate D2E/DX2 analytically ! ! A31 A(3,13,14) 111.0959 calculate D2E/DX2 analytically ! ! A32 A(3,13,15) 107.6413 calculate D2E/DX2 analytically ! ! A33 A(3,13,16) 112.8073 calculate D2E/DX2 analytically ! ! A34 A(14,13,15) 105.3429 calculate D2E/DX2 analytically ! ! A35 A(14,13,16) 110.4194 calculate D2E/DX2 analytically ! ! A36 A(15,13,16) 109.2056 calculate D2E/DX2 analytically ! ! A37 A(2,16,13) 112.8088 calculate D2E/DX2 analytically ! ! A38 A(2,16,17) 111.0941 calculate D2E/DX2 analytically ! ! A39 A(2,16,18) 107.6428 calculate D2E/DX2 analytically ! ! A40 A(13,16,17) 110.4196 calculate D2E/DX2 analytically ! ! A41 A(13,16,18) 109.206 calculate D2E/DX2 analytically ! ! A42 A(17,16,18) 105.341 calculate D2E/DX2 analytically ! ! A43 A(7,19,21) 107.1307 calculate D2E/DX2 analytically ! ! A44 A(9,20,21) 107.1301 calculate D2E/DX2 analytically ! ! A45 A(19,21,20) 106.4972 calculate D2E/DX2 analytically ! ! A46 A(19,21,22) 108.0666 calculate D2E/DX2 analytically ! ! A47 A(19,21,23) 108.7107 calculate D2E/DX2 analytically ! ! A48 A(20,21,22) 108.0674 calculate D2E/DX2 analytically ! ! A49 A(20,21,23) 108.7159 calculate D2E/DX2 analytically ! ! A50 A(22,21,23) 116.3555 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -65.0914 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) -169.036 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) 35.424 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 103.9385 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) -0.0062 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,16) -155.5462 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 0.0137 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) 169.1227 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -169.101 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) 0.0081 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) -169.2616 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) 57.2632 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,19) -57.6651 calculate D2E/DX2 analytically ! ! D14 D(12,2,7,8) -47.2432 calculate D2E/DX2 analytically ! ! D15 D(12,2,7,9) 179.2815 calculate D2E/DX2 analytically ! ! D16 D(12,2,7,19) 64.3533 calculate D2E/DX2 analytically ! ! D17 D(16,2,7,8) 69.4945 calculate D2E/DX2 analytically ! ! D18 D(16,2,7,9) -63.9808 calculate D2E/DX2 analytically ! ! D19 D(16,2,7,19) -178.909 calculate D2E/DX2 analytically ! ! D20 D(1,2,16,13) -33.7003 calculate D2E/DX2 analytically ! ! D21 D(1,2,16,17) -158.304 calculate D2E/DX2 analytically ! ! D22 D(1,2,16,18) 86.846 calculate D2E/DX2 analytically ! ! D23 D(7,2,16,13) 68.1118 calculate D2E/DX2 analytically ! ! D24 D(7,2,16,17) -56.4919 calculate D2E/DX2 analytically ! ! D25 D(7,2,16,18) -171.3419 calculate D2E/DX2 analytically ! ! D26 D(12,2,16,13) 169.6788 calculate D2E/DX2 analytically ! ! D27 D(12,2,16,17) 45.0752 calculate D2E/DX2 analytically ! ! D28 D(12,2,16,18) -69.7748 calculate D2E/DX2 analytically ! ! D29 D(9,3,4,1) 65.1084 calculate D2E/DX2 analytically ! ! D30 D(9,3,4,6) -103.9162 calculate D2E/DX2 analytically ! ! D31 D(11,3,4,1) 169.0676 calculate D2E/DX2 analytically ! ! D32 D(11,3,4,6) 0.0431 calculate D2E/DX2 analytically ! ! D33 D(13,3,4,1) -35.4567 calculate D2E/DX2 analytically ! ! D34 D(13,3,4,6) 155.5188 calculate D2E/DX2 analytically ! ! D35 D(4,3,9,7) -57.2503 calculate D2E/DX2 analytically ! ! D36 D(4,3,9,10) 169.2761 calculate D2E/DX2 analytically ! ! D37 D(4,3,9,20) 57.6793 calculate D2E/DX2 analytically ! ! D38 D(11,3,9,7) -179.2684 calculate D2E/DX2 analytically ! ! D39 D(11,3,9,10) 47.258 calculate D2E/DX2 analytically ! ! D40 D(11,3,9,20) -64.3388 calculate D2E/DX2 analytically ! ! D41 D(13,3,9,7) 63.9923 calculate D2E/DX2 analytically ! ! D42 D(13,3,9,10) -69.4813 calculate D2E/DX2 analytically ! ! D43 D(13,3,9,20) 178.9219 calculate D2E/DX2 analytically ! ! D44 D(4,3,13,14) 158.3515 calculate D2E/DX2 analytically ! ! D45 D(4,3,13,15) -86.7961 calculate D2E/DX2 analytically ! ! D46 D(4,3,13,16) 33.7478 calculate D2E/DX2 analytically ! ! D47 D(9,3,13,14) 56.4871 calculate D2E/DX2 analytically ! ! D48 D(9,3,13,15) 171.3395 calculate D2E/DX2 analytically ! ! D49 D(9,3,13,16) -68.1166 calculate D2E/DX2 analytically ! ! D50 D(11,3,13,14) -45.0899 calculate D2E/DX2 analytically ! ! D51 D(11,3,13,15) 69.7625 calculate D2E/DX2 analytically ! ! D52 D(11,3,13,16) -169.6936 calculate D2E/DX2 analytically ! ! D53 D(2,7,9,3) -0.0081 calculate D2E/DX2 analytically ! ! D54 D(2,7,9,10) 103.6036 calculate D2E/DX2 analytically ! ! D55 D(2,7,9,20) -110.0258 calculate D2E/DX2 analytically ! ! D56 D(8,7,9,3) -103.5401 calculate D2E/DX2 analytically ! ! D57 D(8,7,9,10) 0.0716 calculate D2E/DX2 analytically ! ! D58 D(8,7,9,20) 146.4422 calculate D2E/DX2 analytically ! ! D59 D(19,7,9,3) 109.9975 calculate D2E/DX2 analytically ! ! D60 D(19,7,9,10) -146.3907 calculate D2E/DX2 analytically ! ! D61 D(19,7,9,20) -0.0202 calculate D2E/DX2 analytically ! ! D62 D(2,7,19,21) 108.4041 calculate D2E/DX2 analytically ! ! D63 D(8,7,19,21) -159.2089 calculate D2E/DX2 analytically ! ! D64 D(9,7,19,21) -5.512 calculate D2E/DX2 analytically ! ! D65 D(3,9,20,21) -108.3963 calculate D2E/DX2 analytically ! ! D66 D(7,9,20,21) 5.5441 calculate D2E/DX2 analytically ! ! D67 D(10,9,20,21) 159.1633 calculate D2E/DX2 analytically ! ! D68 D(3,13,16,2) -0.0267 calculate D2E/DX2 analytically ! ! D69 D(3,13,16,17) 124.9449 calculate D2E/DX2 analytically ! ! D70 D(3,13,16,18) -119.6746 calculate D2E/DX2 analytically ! ! D71 D(14,13,16,2) -124.9996 calculate D2E/DX2 analytically ! ! D72 D(14,13,16,17) -0.0279 calculate D2E/DX2 analytically ! ! D73 D(14,13,16,18) 115.3525 calculate D2E/DX2 analytically ! ! D74 D(15,13,16,2) 119.618 calculate D2E/DX2 analytically ! ! D75 D(15,13,16,17) -115.4104 calculate D2E/DX2 analytically ! ! D76 D(15,13,16,18) -0.03 calculate D2E/DX2 analytically ! ! D77 D(7,19,21,20) 8.7386 calculate D2E/DX2 analytically ! ! D78 D(7,19,21,22) 124.6406 calculate D2E/DX2 analytically ! ! D79 D(7,19,21,23) -108.2384 calculate D2E/DX2 analytically ! ! D80 D(9,20,21,19) -8.7504 calculate D2E/DX2 analytically ! ! D81 D(9,20,21,22) -124.652 calculate D2E/DX2 analytically ! ! D82 D(9,20,21,23) 108.2231 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.600778 0.704689 1.452260 2 6 0 -0.991277 1.356790 0.290517 3 6 0 -0.989847 -1.356543 0.291330 4 6 0 -0.600158 -0.703279 1.452796 5 1 0 -0.139195 1.250587 2.269805 6 1 0 -0.138233 -1.248198 2.270780 7 6 0 0.622545 0.699283 -0.956205 8 1 0 0.294885 1.413741 -1.686926 9 6 0 0.622552 -0.700054 -0.955410 10 1 0 0.295665 -1.415029 -1.686058 11 1 0 -0.835130 -2.429942 0.189753 12 1 0 -0.837093 2.430129 0.187844 13 6 0 -2.080765 -0.771969 -0.573918 14 1 0 -2.018398 -1.158196 -1.608070 15 1 0 -3.054072 -1.137702 -0.181644 16 6 0 -2.081320 0.770599 -0.574647 17 1 0 -2.018726 1.155899 -1.609139 18 1 0 -3.055096 1.136011 -0.183227 19 8 0 1.749049 1.164349 -0.244350 20 8 0 1.749470 -1.164151 -0.243323 21 6 0 2.404037 0.000435 0.328156 22 1 0 3.449592 0.000478 -0.004348 23 1 0 2.237710 0.000934 1.413341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388298 0.000000 3 C 2.397459 2.713333 0.000000 4 C 1.407968 2.397447 1.388386 0.000000 5 H 1.086022 2.157523 3.381582 2.167391 0.000000 6 H 2.167416 3.381581 2.157593 1.086006 2.498785 7 C 2.701343 2.142674 2.895267 3.043923 3.360257 8 H 3.340577 2.359605 3.638476 3.891109 3.983813 9 C 3.044128 2.896098 2.141301 2.700831 3.845422 10 H 3.891768 3.639512 2.359242 3.340882 4.789934 11 H 3.387441 3.791289 1.089239 2.152174 4.284534 12 H 2.152147 1.089207 3.791164 3.387401 2.492577 13 C 2.911405 2.542803 1.510127 2.510873 3.993393 14 H 3.853000 3.314327 2.169096 3.404006 4.936755 15 H 3.476018 3.271169 2.128995 2.980237 4.495557 16 C 2.510916 1.510074 2.542826 2.911474 3.477520 17 H 3.403870 2.169032 3.314022 3.852833 4.311358 18 H 2.980693 2.128973 3.271587 3.476533 3.812214 19 O 2.934529 2.798661 3.760771 3.447769 3.145454 20 O 3.448366 3.761891 2.797629 2.934276 3.964067 21 C 3.284585 3.656402 3.655297 3.284085 3.435245 22 H 4.361550 4.652724 4.651618 4.361080 4.428762 23 H 2.924688 3.677694 3.676789 2.924204 2.818659 6 7 8 9 10 6 H 0.000000 7 C 3.845113 0.000000 8 H 4.789253 1.073203 0.000000 9 C 3.359696 1.399337 2.260666 0.000000 10 H 3.984052 2.260498 2.828770 1.073262 0.000000 11 H 2.492560 3.637318 4.424111 2.535498 2.414003 12 H 4.284521 2.536773 2.414370 3.638082 4.424917 13 C 3.477432 3.101389 3.414649 2.731049 2.701444 14 H 4.311450 3.293894 3.460109 2.758709 2.329578 15 H 3.811654 4.182340 4.471157 3.782567 3.682514 16 C 3.993443 2.731585 2.701323 3.101407 3.415005 17 H 4.936568 2.758828 2.329234 3.293672 3.460057 18 H 4.496075 3.783288 3.682474 4.182403 4.471455 19 O 3.963344 1.411395 2.063447 2.291419 3.293029 20 O 3.145028 2.291407 3.293226 1.411523 2.063486 21 C 3.434532 2.304709 3.241375 2.304759 3.241270 22 H 4.428079 3.063749 3.844549 3.063890 3.844355 23 H 2.817914 2.951474 3.922021 2.951457 3.922087 11 12 13 14 15 11 H 0.000000 12 H 4.860072 0.000000 13 C 2.209904 3.518584 0.000000 14 H 2.499926 4.182925 1.105681 0.000000 15 H 2.594518 4.216745 1.111290 1.762876 0.000000 16 C 3.518630 2.209872 1.542568 2.189103 2.177685 17 H 4.182723 2.499813 2.189111 2.314095 2.893145 18 H 4.217035 2.594604 2.177693 2.892802 2.273714 19 O 4.448073 2.911550 4.304116 4.631156 5.326663 20 O 2.910316 4.449164 3.864428 4.007418 4.804011 21 C 4.051924 4.053150 4.639374 4.964809 5.598768 22 H 4.929854 4.931106 5.613015 5.814926 6.604887 23 H 4.104713 4.105758 4.816202 5.346678 5.642998 16 17 18 19 20 16 C 0.000000 17 H 1.105689 0.000000 18 H 1.111294 1.762862 0.000000 19 O 3.864694 4.007349 4.804617 0.000000 20 O 4.304415 4.631132 5.327120 2.328500 0.000000 21 C 4.639680 4.964780 5.599391 1.453089 1.453034 22 H 5.613316 5.814882 6.605482 2.074619 2.074581 23 H 4.816482 5.346642 5.643689 2.083330 2.083348 21 22 23 21 C 0.000000 22 H 1.097153 0.000000 23 H 1.097858 1.865074 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.600778 -0.704689 1.452260 2 6 0 0.991277 -1.356790 0.290517 3 6 0 0.989847 1.356543 0.291330 4 6 0 0.600158 0.703279 1.452796 5 1 0 0.139195 -1.250587 2.269805 6 1 0 0.138233 1.248198 2.270780 7 6 0 -0.622545 -0.699283 -0.956205 8 1 0 -0.294885 -1.413741 -1.686926 9 6 0 -0.622552 0.700054 -0.955410 10 1 0 -0.295665 1.415029 -1.686058 11 1 0 0.835130 2.429942 0.189753 12 1 0 0.837093 -2.430129 0.187844 13 6 0 2.080765 0.771969 -0.573918 14 1 0 2.018398 1.158196 -1.608070 15 1 0 3.054072 1.137702 -0.181644 16 6 0 2.081320 -0.770599 -0.574647 17 1 0 2.018726 -1.155899 -1.609139 18 1 0 3.055096 -1.136011 -0.183227 19 8 0 -1.749049 -1.164349 -0.244350 20 8 0 -1.749470 1.164151 -0.243323 21 6 0 -2.404037 -0.000435 0.328156 22 1 0 -3.449592 -0.000478 -0.004348 23 1 0 -2.237710 -0.000934 1.413341 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533724 1.0814048 0.9942659 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 658.6014516576 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.76D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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) = -500.485100420 A.U. after 15 cycles NFock= 15 Conv=0.56D-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=164636415. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.21D-01 1.27D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.15D-02 4.17D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.71D-04 1.83D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 4.16D-07 7.90D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 5.01D-10 3.33D-06. 56 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 4.73D-13 7.74D-08. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 4.58D-16 2.78D-09. InvSVY: IOpt=1 It= 1 EMax= 9.44D-16 Solved reduced A of dimension 390 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 -- -19.16392 -19.16388 -10.28646 -10.24267 -10.24214 Alpha occ. eigenvalues -- -10.18714 -10.18711 -10.18684 -10.18667 -10.16896 Alpha occ. eigenvalues -- -10.16845 -1.08230 -0.99339 -0.83718 -0.75777 Alpha occ. eigenvalues -- -0.73813 -0.73394 -0.63859 -0.60826 -0.60505 Alpha occ. eigenvalues -- -0.58893 -0.52807 -0.50099 -0.49187 -0.47368 Alpha occ. eigenvalues -- -0.45584 -0.44311 -0.42538 -0.41044 -0.39915 Alpha occ. eigenvalues -- -0.39271 -0.38372 -0.36042 -0.35580 -0.34229 Alpha occ. eigenvalues -- -0.33182 -0.32312 -0.31942 -0.27335 -0.19884 Alpha occ. eigenvalues -- -0.18687 Alpha virt. eigenvalues -- 0.00593 0.01910 0.07806 0.10109 0.10697 Alpha virt. eigenvalues -- 0.11332 0.12969 0.13654 0.14143 0.14559 Alpha virt. eigenvalues -- 0.16578 0.17116 0.17746 0.18604 0.19399 Alpha virt. eigenvalues -- 0.20106 0.20491 0.24263 0.24355 0.24620 Alpha virt. eigenvalues -- 0.30903 0.31327 0.32775 0.36082 0.43472 Alpha virt. eigenvalues -- 0.46753 0.47746 0.49764 0.50620 0.52495 Alpha virt. eigenvalues -- 0.53578 0.53753 0.56729 0.56855 0.57741 Alpha virt. eigenvalues -- 0.58339 0.60444 0.64147 0.65226 0.65947 Alpha virt. eigenvalues -- 0.68820 0.70221 0.72663 0.74491 0.77440 Alpha virt. eigenvalues -- 0.77591 0.80107 0.81626 0.83724 0.83792 Alpha virt. eigenvalues -- 0.84857 0.84877 0.86325 0.86491 0.88051 Alpha virt. eigenvalues -- 0.88423 0.89238 0.89325 0.90783 0.93822 Alpha virt. eigenvalues -- 0.94484 0.95440 0.96255 0.98252 1.02986 Alpha virt. eigenvalues -- 1.06445 1.08625 1.12206 1.14490 1.14721 Alpha virt. eigenvalues -- 1.19658 1.22469 1.23176 1.24548 1.29742 Alpha virt. eigenvalues -- 1.34487 1.37465 1.43126 1.44013 1.46356 Alpha virt. eigenvalues -- 1.47634 1.48044 1.54389 1.58074 1.63309 Alpha virt. eigenvalues -- 1.65281 1.65750 1.71055 1.72673 1.75629 Alpha virt. eigenvalues -- 1.76379 1.78709 1.85411 1.86717 1.89052 Alpha virt. eigenvalues -- 1.90427 1.93704 1.97111 1.98523 1.99433 Alpha virt. eigenvalues -- 2.01697 2.02784 2.02906 2.07052 2.09497 Alpha virt. eigenvalues -- 2.12021 2.15214 2.17241 2.19873 2.24159 Alpha virt. eigenvalues -- 2.24887 2.28818 2.29747 2.31932 2.32810 Alpha virt. eigenvalues -- 2.36712 2.40700 2.41052 2.44796 2.45853 Alpha virt. eigenvalues -- 2.46222 2.51506 2.54845 2.59470 2.63290 Alpha virt. eigenvalues -- 2.65850 2.68554 2.69546 2.70091 2.73518 Alpha virt. eigenvalues -- 2.75550 2.83976 2.85338 2.86959 2.93930 Alpha virt. eigenvalues -- 3.12533 3.13296 4.01603 4.11846 4.15139 Alpha virt. eigenvalues -- 4.24720 4.28719 4.39001 4.42129 4.46474 Alpha virt. eigenvalues -- 4.52189 4.64571 4.89269 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.882403 0.528052 -0.040457 0.551366 0.368937 -0.050664 2 C 0.528052 5.034126 -0.023583 -0.040490 -0.050524 0.005936 3 C -0.040457 -0.023583 5.034292 0.527887 0.005936 -0.050519 4 C 0.551366 -0.040490 0.527887 4.882847 -0.050682 0.368944 5 H 0.368937 -0.050524 0.005936 -0.050682 0.612745 -0.007233 6 H -0.050664 0.005936 -0.050519 0.368944 -0.007233 0.612715 7 C -0.021641 0.159045 -0.012684 -0.036117 0.000659 0.000523 8 H 0.000164 -0.034820 0.002270 0.001388 -0.000176 0.000013 9 C -0.036035 -0.012646 0.159206 -0.021747 0.000524 0.000655 10 H 0.001385 0.002268 -0.034883 0.000176 0.000013 -0.000176 11 H 0.006846 0.000279 0.361978 -0.036892 -0.000140 -0.007361 12 H -0.036895 0.361986 0.000278 0.006846 -0.007363 -0.000140 13 C -0.029292 -0.038544 0.365849 -0.024952 -0.000132 0.005175 14 H 0.000770 0.002024 -0.039153 0.004052 0.000015 -0.000175 15 H 0.002368 0.002069 -0.033009 -0.006294 0.000005 -0.000024 16 C -0.024963 0.365972 -0.038513 -0.029308 0.005177 -0.000131 17 H 0.004048 -0.039153 0.002017 0.000771 -0.000175 0.000015 18 H -0.006290 -0.033040 0.002078 0.002364 -0.000024 0.000005 19 O 0.003101 -0.032948 -0.000169 0.002963 0.000092 -0.000046 20 O 0.002942 -0.000163 -0.033009 0.003106 -0.000046 0.000096 21 C -0.000100 0.000366 0.000365 -0.000093 -0.000234 -0.000235 22 H 0.000461 -0.000134 -0.000134 0.000462 -0.000005 -0.000005 23 H -0.000761 0.001401 0.001405 -0.000768 0.001127 0.001128 7 8 9 10 11 12 1 C -0.021641 0.000164 -0.036035 0.001385 0.006846 -0.036895 2 C 0.159045 -0.034820 -0.012646 0.002268 0.000279 0.361986 3 C -0.012684 0.002270 0.159206 -0.034883 0.361978 0.000278 4 C -0.036117 0.001388 -0.021747 0.000176 -0.036892 0.006846 5 H 0.000659 -0.000176 0.000524 0.000013 -0.000140 -0.007363 6 H 0.000523 0.000013 0.000655 -0.000176 -0.007361 -0.000140 7 C 4.931906 0.367985 0.471439 -0.040666 0.001642 -0.014484 8 H 0.367985 0.562647 -0.040681 -0.001620 -0.000062 -0.000540 9 C 0.471439 -0.040681 4.932115 0.367976 -0.014524 0.001634 10 H -0.040666 -0.001620 0.367976 0.562721 -0.000549 -0.000062 11 H 0.001642 -0.000062 -0.014524 -0.000549 0.607360 -0.000003 12 H -0.014484 -0.000540 0.001634 -0.000062 -0.000003 0.607364 13 C -0.012995 0.000144 -0.025199 -0.002546 -0.051149 0.005494 14 H 0.000642 -0.000586 -0.006420 0.008628 -0.001367 -0.000179 15 H 0.000493 0.000025 0.002912 -0.000344 -0.000898 -0.000119 16 C -0.025082 -0.002550 -0.012969 0.000140 0.005493 -0.051169 17 H -0.006431 0.008629 0.000641 -0.000586 -0.000179 -0.001369 18 H 0.002907 -0.000344 0.000493 0.000025 -0.000119 -0.000895 19 O 0.226637 -0.034811 -0.036301 0.002058 -0.000020 0.001669 20 O -0.036294 0.002058 0.226590 -0.034811 0.001673 -0.000020 21 C -0.053330 0.005553 -0.053346 0.005551 -0.000119 -0.000118 22 H 0.004153 0.000066 0.004162 0.000066 0.000001 0.000001 23 H 0.003754 -0.000344 0.003745 -0.000345 -0.000006 -0.000006 13 14 15 16 17 18 1 C -0.029292 0.000770 0.002368 -0.024963 0.004048 -0.006290 2 C -0.038544 0.002024 0.002069 0.365972 -0.039153 -0.033040 3 C 0.365849 -0.039153 -0.033009 -0.038513 0.002017 0.002078 4 C -0.024952 0.004052 -0.006294 -0.029308 0.000771 0.002364 5 H -0.000132 0.000015 0.000005 0.005177 -0.000175 -0.000024 6 H 0.005175 -0.000175 -0.000024 -0.000131 0.000015 0.000005 7 C -0.012995 0.000642 0.000493 -0.025082 -0.006431 0.002907 8 H 0.000144 -0.000586 0.000025 -0.002550 0.008629 -0.000344 9 C -0.025199 -0.006420 0.002912 -0.012969 0.000641 0.000493 10 H -0.002546 0.008628 -0.000344 0.000140 -0.000586 0.000025 11 H -0.051149 -0.001367 -0.000898 0.005493 -0.000179 -0.000119 12 H 0.005494 -0.000179 -0.000119 -0.051169 -0.001369 -0.000895 13 C 5.086258 0.359013 0.363272 0.334391 -0.030664 -0.035454 14 H 0.359013 0.627209 -0.042667 -0.030673 -0.012259 0.004905 15 H 0.363272 -0.042667 0.608902 -0.035434 0.004906 -0.011033 16 C 0.334391 -0.030673 -0.035434 5.086040 0.359020 0.363295 17 H -0.030664 -0.012259 0.004906 0.359020 0.627231 -0.042686 18 H -0.035454 0.004905 -0.011033 0.363295 -0.042686 0.608945 19 O 0.000257 -0.000005 -0.000001 0.000863 0.000187 -0.000042 20 O 0.000869 0.000186 -0.000042 0.000256 -0.000005 -0.000001 21 C -0.000034 -0.000011 0.000001 -0.000034 -0.000011 0.000001 22 H 0.000005 0.000000 0.000000 0.000005 0.000000 0.000000 23 H -0.000039 -0.000003 0.000002 -0.000039 -0.000003 0.000002 19 20 21 22 23 1 C 0.003101 0.002942 -0.000100 0.000461 -0.000761 2 C -0.032948 -0.000163 0.000366 -0.000134 0.001401 3 C -0.000169 -0.033009 0.000365 -0.000134 0.001405 4 C 0.002963 0.003106 -0.000093 0.000462 -0.000768 5 H 0.000092 -0.000046 -0.000234 -0.000005 0.001127 6 H -0.000046 0.000096 -0.000235 -0.000005 0.001128 7 C 0.226637 -0.036294 -0.053330 0.004153 0.003754 8 H -0.034811 0.002058 0.005553 0.000066 -0.000344 9 C -0.036301 0.226590 -0.053346 0.004162 0.003745 10 H 0.002058 -0.034811 0.005551 0.000066 -0.000345 11 H -0.000020 0.001673 -0.000119 0.000001 -0.000006 12 H 0.001669 -0.000020 -0.000118 0.000001 -0.000006 13 C 0.000257 0.000869 -0.000034 0.000005 -0.000039 14 H -0.000005 0.000186 -0.000011 0.000000 -0.000003 15 H -0.000001 -0.000042 0.000001 0.000000 0.000002 16 C 0.000863 0.000256 -0.000034 0.000005 -0.000039 17 H 0.000187 -0.000005 -0.000011 0.000000 -0.000003 18 H -0.000042 -0.000001 0.000001 0.000000 0.000002 19 O 8.234497 -0.040881 0.250622 -0.037541 -0.044660 20 O -0.040881 8.234623 0.250677 -0.037551 -0.044661 21 C 0.250622 0.250677 4.669295 0.355641 0.361531 22 H -0.037541 -0.037551 0.355641 0.620123 -0.059684 23 H -0.044660 -0.044661 0.361531 -0.059684 0.626080 Mulliken charges: 1 1 C -0.105743 2 C -0.157479 3 C -0.157448 4 C -0.105830 5 H 0.121503 6 H 0.121503 7 C 0.087939 8 H 0.165593 9 C 0.087777 10 H 0.165580 11 H 0.128116 12 H 0.128088 13 C -0.269728 14 H 0.126052 15 H 0.144910 16 C -0.269787 17 H 0.126055 18 H 0.144906 19 O -0.495523 20 O -0.495594 21 C 0.208060 22 H 0.149906 23 H 0.151145 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015760 2 C -0.029391 3 C -0.029332 4 C 0.015673 7 C 0.253532 9 C 0.253357 13 C 0.001234 16 C 0.001175 19 O -0.495523 20 O -0.495594 21 C 0.509111 APT charges: 1 1 C -0.497232 2 C -0.482106 3 C -0.482227 4 C -0.497395 5 H 0.489233 6 H 0.489213 7 C -0.353651 8 H 0.483149 9 C -0.353786 10 H 0.483247 11 H 0.466456 12 H 0.466468 13 C -0.945959 14 H 0.407880 15 H 0.558089 16 C -0.946001 17 H 0.407789 18 H 0.558171 19 O -0.332896 20 O -0.333091 21 C -0.524168 22 H 0.634346 23 H 0.304470 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.007999 2 C -0.015638 3 C -0.015771 4 C -0.008182 7 C 0.129498 9 C 0.129461 13 C 0.020010 16 C 0.019960 19 O -0.332896 20 O -0.333091 21 C 0.414648 Electronic spatial extent (au): = 1410.9190 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4380 Y= 0.0000 Z= -0.6649 Tot= 0.7962 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.6247 YY= -66.2828 ZZ= -62.7796 XY= 0.0024 XZ= -3.8731 YZ= -0.0023 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0623 YY= -1.7204 ZZ= 1.7828 XY= 0.0024 XZ= -3.8731 YZ= -0.0023 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -26.3728 YYY= 0.0029 ZZZ= -3.1494 XYY= 4.3862 XXY= -0.0080 XXZ= 2.3011 XZZ= -9.7993 YZZ= -0.0039 YYZ= -2.9608 XYZ= 0.0068 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -947.7340 YYYY= -455.1798 ZZZZ= -374.2000 XXXY= 0.0307 XXXZ= -9.5894 YYYX= -0.0076 YYYZ= -0.0026 ZZZX= -10.5886 ZZZY= 0.0032 XXYY= -266.3867 XXZZ= -239.5896 YYZZ= -133.2992 XXYZ= -0.0013 YYXZ= -2.6234 ZZXY= -0.0010 N-N= 6.586014516576D+02 E-N=-2.482272206970D+03 KE= 4.957892855410D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 158.809 -0.020 173.586 16.433 0.021 165.685 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005000919 -0.015331494 0.013703770 2 6 0.011093988 -0.001604462 -0.018147491 3 6 0.011087004 0.001594437 -0.018136830 4 6 -0.005038585 0.015318232 0.013688090 5 1 0.001482078 0.000396354 -0.000137471 6 1 0.001489170 -0.000395453 -0.000132938 7 6 0.004306527 0.014589235 0.020503486 8 1 0.000361553 -0.003906635 -0.011802725 9 6 0.004297917 -0.014577068 0.020501568 10 1 0.000358456 0.003912586 -0.011778828 11 1 -0.001664622 -0.000149337 0.003610627 12 1 -0.001662212 0.000171213 0.003611847 13 6 -0.014052719 -0.009009145 -0.000190662 14 1 0.000768711 -0.000203061 0.004964850 15 1 0.005667628 0.002519295 -0.003749989 16 6 -0.014054181 0.008992877 -0.000216604 17 1 0.000762921 0.000207737 0.004967861 18 1 0.005666448 -0.002520678 -0.003746360 19 8 0.003977352 -0.018053731 -0.000493913 20 8 0.003971390 0.018059540 -0.000516129 21 6 -0.022887489 -0.000016319 -0.021280241 22 1 0.000555104 0.000004417 0.007623615 23 1 0.008514480 0.000001461 -0.002845532 ------------------------------------------------------------------- Cartesian Forces: Max 0.022887489 RMS 0.009298311 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015487816 RMS 0.003596917 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 --- -0.04178 0.00016 0.00185 0.00285 0.00395 Eigenvalues --- 0.01340 0.01409 0.01493 0.01584 0.02303 Eigenvalues --- 0.02364 0.02525 0.02913 0.03357 0.03461 Eigenvalues --- 0.03605 0.04083 0.04386 0.04645 0.05180 Eigenvalues --- 0.05198 0.05540 0.07188 0.07275 0.07496 Eigenvalues --- 0.07637 0.07918 0.08519 0.09273 0.09518 Eigenvalues --- 0.09577 0.10096 0.10648 0.10982 0.11823 Eigenvalues --- 0.11899 0.12702 0.14566 0.18672 0.19130 Eigenvalues --- 0.23563 0.25481 0.25866 0.26168 0.28659 Eigenvalues --- 0.29827 0.30005 0.30433 0.31526 0.31924 Eigenvalues --- 0.32145 0.32770 0.34014 0.35285 0.35292 Eigenvalues --- 0.35988 0.36079 0.37412 0.38800 0.39137 Eigenvalues --- 0.41519 0.41723 0.43863 Eigenvectors required to have negative eigenvalues: R8 R4 D60 D58 D67 1 -0.55283 -0.55239 0.18584 -0.18584 -0.14156 D63 R13 D33 D3 D34 1 0.14144 0.13175 -0.12169 0.12163 -0.12011 RFO step: Lambda0=4.172462473D-03 Lambda=-1.20017387D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.747 Iteration 1 RMS(Cart)= 0.03926857 RMS(Int)= 0.00048857 Iteration 2 RMS(Cart)= 0.00048175 RMS(Int)= 0.00016149 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00016149 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62350 0.01193 0.00000 -0.00446 -0.00460 2.61891 R2 2.66067 -0.01158 0.00000 0.00241 0.00211 2.66279 R3 2.05228 0.00073 0.00000 0.00196 0.00196 2.05424 R4 4.04907 0.00085 0.00000 0.18330 0.18342 4.23249 R5 2.05830 -0.00041 0.00000 -0.00072 -0.00072 2.05758 R6 2.85363 0.00366 0.00000 0.00594 0.00589 2.85952 R7 2.62367 0.01192 0.00000 -0.00453 -0.00467 2.61900 R8 4.04647 0.00086 0.00000 0.18373 0.18385 4.23032 R9 2.05836 -0.00043 0.00000 -0.00076 -0.00076 2.05760 R10 2.85373 0.00366 0.00000 0.00589 0.00584 2.85957 R11 2.05225 0.00073 0.00000 0.00198 0.00198 2.05423 R12 2.02806 0.00533 0.00000 0.00901 0.00901 2.03707 R13 2.64436 0.00247 0.00000 -0.02272 -0.02256 2.62180 R14 2.66715 -0.00895 0.00000 -0.03087 -0.03096 2.63619 R15 2.02817 0.00530 0.00000 0.00896 0.00896 2.03713 R16 2.66739 -0.00895 0.00000 -0.03094 -0.03103 2.63637 R17 2.08943 -0.00453 0.00000 -0.01027 -0.01027 2.07916 R18 2.10003 -0.00712 0.00000 -0.01747 -0.01747 2.08256 R19 2.91503 0.00343 0.00000 0.01895 0.01883 2.93386 R20 2.08945 -0.00453 0.00000 -0.01028 -0.01028 2.07917 R21 2.10004 -0.00711 0.00000 -0.01747 -0.01747 2.08257 R22 2.74594 -0.01549 0.00000 -0.04364 -0.04344 2.70250 R23 2.74584 -0.01549 0.00000 -0.04362 -0.04341 2.70242 R24 2.07332 -0.00178 0.00000 0.00224 0.00224 2.07556 R25 2.07465 -0.00410 0.00000 -0.00170 -0.00170 2.07295 A1 2.06026 -0.00028 0.00000 0.00500 0.00484 2.06510 A2 2.10992 -0.00012 0.00000 -0.00757 -0.00766 2.10227 A3 2.09692 0.00014 0.00000 -0.00214 -0.00226 2.09466 A4 1.70208 0.00257 0.00000 0.00375 0.00376 1.70584 A5 2.09663 -0.00075 0.00000 -0.00750 -0.00765 2.08898 A6 2.09455 0.00006 0.00000 0.00573 0.00589 2.10044 A7 1.71219 0.00002 0.00000 0.00321 0.00340 1.71560 A8 1.66212 0.00096 0.00000 -0.01281 -0.01298 1.64915 A9 2.01607 -0.00080 0.00000 0.00415 0.00414 2.02021 A10 1.70265 0.00257 0.00000 0.00366 0.00367 1.70632 A11 2.09650 -0.00075 0.00000 -0.00747 -0.00761 2.08889 A12 2.09433 0.00006 0.00000 0.00579 0.00594 2.10027 A13 1.71214 0.00003 0.00000 0.00315 0.00334 1.71548 A14 1.66261 0.00095 0.00000 -0.01289 -0.01306 1.64955 A15 2.01601 -0.00080 0.00000 0.00416 0.00415 2.02016 A16 2.06018 -0.00029 0.00000 0.00499 0.00483 2.06501 A17 2.09698 0.00014 0.00000 -0.00217 -0.00229 2.09469 A18 2.10993 -0.00012 0.00000 -0.00754 -0.00763 2.10230 A19 1.53272 0.00225 0.00000 0.00184 0.00100 1.53372 A20 1.88235 -0.00062 0.00000 -0.00889 -0.00867 1.87367 A21 1.77887 0.00559 0.00000 0.01714 0.01705 1.79592 A22 2.29978 -0.00318 0.00000 -0.03855 -0.03863 2.26115 A23 1.94736 0.00301 0.00000 0.03836 0.03847 1.98584 A24 1.90627 -0.00306 0.00000 -0.00140 -0.00148 1.90480 A25 1.88274 -0.00060 0.00000 -0.00890 -0.00868 1.87406 A26 1.53358 0.00225 0.00000 0.00164 0.00080 1.53437 A27 1.77894 0.00559 0.00000 0.01709 0.01700 1.79594 A28 2.29934 -0.00318 0.00000 -0.03843 -0.03852 2.26082 A29 1.90613 -0.00307 0.00000 -0.00139 -0.00146 1.90467 A30 1.94719 0.00301 0.00000 0.03837 0.03849 1.98568 A31 1.93899 -0.00148 0.00000 -0.00829 -0.00821 1.93077 A32 1.87869 0.00169 0.00000 0.00309 0.00315 1.88184 A33 1.96886 -0.00151 0.00000 -0.00041 -0.00061 1.96825 A34 1.83858 -0.00054 0.00000 -0.00050 -0.00053 1.83805 A35 1.92718 0.00171 0.00000 0.00938 0.00937 1.93655 A36 1.90600 0.00022 0.00000 -0.00343 -0.00329 1.90271 A37 1.96888 -0.00152 0.00000 -0.00043 -0.00063 1.96825 A38 1.93896 -0.00148 0.00000 -0.00828 -0.00821 1.93075 A39 1.87872 0.00170 0.00000 0.00311 0.00317 1.88189 A40 1.92719 0.00172 0.00000 0.00939 0.00938 1.93657 A41 1.90600 0.00022 0.00000 -0.00344 -0.00330 1.90270 A42 1.83855 -0.00054 0.00000 -0.00051 -0.00054 1.83801 A43 1.86978 0.00119 0.00000 -0.00293 -0.00293 1.86685 A44 1.86977 0.00120 0.00000 -0.00291 -0.00291 1.86687 A45 1.85873 0.00363 0.00000 0.01207 0.01199 1.87072 A46 1.88612 0.00075 0.00000 0.01871 0.01832 1.90443 A47 1.89736 0.00172 0.00000 0.01529 0.01499 1.91235 A48 1.88613 0.00076 0.00000 0.01871 0.01832 1.90445 A49 1.89745 0.00172 0.00000 0.01529 0.01498 1.91244 A50 2.03079 -0.00764 0.00000 -0.07347 -0.07339 1.95740 D1 -1.13606 0.00082 0.00000 -0.00633 -0.00613 -1.14218 D2 -2.95024 -0.00062 0.00000 -0.01042 -0.01036 -2.96060 D3 0.61826 0.00354 0.00000 -0.01777 -0.01773 0.60053 D4 1.81407 -0.00071 0.00000 -0.03429 -0.03414 1.77993 D5 -0.00011 -0.00215 0.00000 -0.03838 -0.03837 -0.03848 D6 -2.71479 0.00201 0.00000 -0.04573 -0.04574 -2.76053 D7 0.00024 0.00000 0.00000 -0.00005 -0.00005 0.00019 D8 2.95175 -0.00155 0.00000 -0.02846 -0.02859 2.92316 D9 -2.95137 0.00155 0.00000 0.02832 0.02845 -2.92292 D10 0.00014 0.00000 0.00000 -0.00008 -0.00008 0.00006 D11 -2.95417 -0.00334 0.00000 -0.04721 -0.04716 -3.00133 D12 0.99943 -0.00067 0.00000 -0.00405 -0.00393 0.99550 D13 -1.00645 0.00045 0.00000 -0.00685 -0.00661 -1.01306 D14 -0.82455 -0.00347 0.00000 -0.05328 -0.05332 -0.87787 D15 3.12905 -0.00079 0.00000 -0.01012 -0.01010 3.11895 D16 1.12318 0.00033 0.00000 -0.01292 -0.01278 1.11040 D17 1.21291 -0.00408 0.00000 -0.05110 -0.05116 1.16174 D18 -1.11668 -0.00141 0.00000 -0.00794 -0.00794 -1.12462 D19 -3.12255 -0.00029 0.00000 -0.01074 -0.01062 -3.13317 D20 -0.58818 -0.00300 0.00000 0.01857 0.01848 -0.56970 D21 -2.76293 -0.00297 0.00000 0.01289 0.01293 -2.75000 D22 1.51575 -0.00251 0.00000 0.01610 0.01611 1.53186 D23 1.18877 0.00062 0.00000 0.01639 0.01619 1.20496 D24 -0.98597 0.00065 0.00000 0.01072 0.01063 -0.97533 D25 -2.99048 0.00110 0.00000 0.01393 0.01381 -2.97667 D26 2.96145 0.00098 0.00000 0.01432 0.01420 2.97565 D27 0.78671 0.00100 0.00000 0.00865 0.00865 0.79536 D28 -1.21780 0.00146 0.00000 0.01186 0.01183 -1.20597 D29 1.13636 -0.00083 0.00000 0.00627 0.00606 1.14242 D30 -1.81368 0.00071 0.00000 0.03427 0.03411 -1.77957 D31 2.95079 0.00061 0.00000 0.01023 0.01018 2.96097 D32 0.00075 0.00215 0.00000 0.03823 0.03823 0.03898 D33 -0.61884 -0.00354 0.00000 0.01784 0.01781 -0.60103 D34 2.71431 -0.00201 0.00000 0.04584 0.04585 2.76017 D35 -0.99921 0.00066 0.00000 0.00405 0.00394 -0.99527 D36 2.95443 0.00334 0.00000 0.04719 0.04714 3.00157 D37 1.00669 -0.00046 0.00000 0.00685 0.00661 1.01330 D38 -3.12882 0.00079 0.00000 0.01012 0.01010 -3.11873 D39 0.82481 0.00347 0.00000 0.05326 0.05330 0.87811 D40 -1.12292 -0.00033 0.00000 0.01291 0.01277 -1.11015 D41 1.11688 0.00141 0.00000 0.00796 0.00796 1.12484 D42 -1.21268 0.00409 0.00000 0.05110 0.05117 -1.16151 D43 3.12278 0.00029 0.00000 0.01075 0.01063 3.13341 D44 2.76376 0.00297 0.00000 -0.01295 -0.01299 2.75076 D45 -1.51488 0.00251 0.00000 -0.01617 -0.01618 -1.53106 D46 0.58901 0.00300 0.00000 -0.01862 -0.01854 0.57047 D47 0.98589 -0.00064 0.00000 -0.01064 -0.01056 0.97533 D48 2.99044 -0.00110 0.00000 -0.01386 -0.01374 2.97669 D49 -1.18886 -0.00062 0.00000 -0.01631 -0.01610 -1.20496 D50 -0.78697 -0.00100 0.00000 -0.00846 -0.00846 -0.79543 D51 1.21759 -0.00146 0.00000 -0.01168 -0.01165 1.20594 D52 -2.96171 -0.00097 0.00000 -0.01413 -0.01400 -2.97572 D53 -0.00014 0.00000 0.00000 -0.00001 -0.00001 -0.00015 D54 1.80822 0.00091 0.00000 -0.02755 -0.02723 1.78100 D55 -1.92031 -0.00475 0.00000 -0.01481 -0.01475 -1.93507 D56 -1.80712 -0.00091 0.00000 0.02725 0.02693 -1.78019 D57 0.00125 0.00000 0.00000 -0.00030 -0.00030 0.00095 D58 2.55590 -0.00566 0.00000 0.01245 0.01218 2.56808 D59 1.91982 0.00474 0.00000 0.01485 0.01479 1.93461 D60 -2.55500 0.00565 0.00000 -0.01270 -0.01243 -2.56743 D61 -0.00035 0.00000 0.00000 0.00005 0.00005 -0.00031 D62 1.89201 0.00060 0.00000 0.00973 0.00981 1.90182 D63 -2.77872 0.00603 0.00000 0.02742 0.02753 -2.75119 D64 -0.09620 -0.00018 0.00000 0.01215 0.01205 -0.08415 D65 -1.89187 -0.00061 0.00000 -0.00978 -0.00986 -1.90173 D66 0.09676 0.00019 0.00000 -0.01222 -0.01213 0.08464 D67 2.77792 -0.00602 0.00000 -0.02725 -0.02736 2.75057 D68 -0.00047 0.00000 0.00000 0.00003 0.00003 -0.00043 D69 2.18070 -0.00175 0.00000 -0.00394 -0.00401 2.17669 D70 -2.08872 -0.00132 0.00000 -0.00126 -0.00130 -2.09002 D71 -2.18165 0.00175 0.00000 0.00401 0.00408 -2.17757 D72 -0.00049 0.00000 0.00000 0.00004 0.00004 -0.00045 D73 2.01328 0.00044 0.00000 0.00272 0.00275 2.01603 D74 2.08773 0.00132 0.00000 0.00132 0.00136 2.08909 D75 -2.01429 -0.00044 0.00000 -0.00265 -0.00268 -2.01697 D76 -0.00052 0.00000 0.00000 0.00003 0.00003 -0.00049 D77 0.15252 0.00083 0.00000 -0.01803 -0.01803 0.13449 D78 2.17539 0.00392 0.00000 0.01890 0.01917 2.19456 D79 -1.88912 -0.00397 0.00000 -0.05005 -0.05027 -1.93938 D80 -0.15272 -0.00084 0.00000 0.01806 0.01805 -0.13467 D81 -2.17559 -0.00392 0.00000 -0.01887 -0.01915 -2.19474 D82 1.88885 0.00397 0.00000 0.05008 0.05030 1.93915 Item Value Threshold Converged? Maximum Force 0.015488 0.000450 NO RMS Force 0.003597 0.000300 NO Maximum Displacement 0.187175 0.001800 NO RMS Displacement 0.039219 0.001200 NO Predicted change in Energy=-4.046772D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.657216 0.705214 1.485655 2 6 0 -1.032537 1.362081 0.324500 3 6 0 -1.031224 -1.361886 0.325415 4 6 0 -0.656633 -0.703871 1.486217 5 1 0 -0.180803 1.249514 2.297115 6 1 0 -0.179830 -1.247155 2.298118 7 6 0 0.672440 0.693366 -0.964801 8 1 0 0.319656 1.379416 -1.717732 9 6 0 0.672461 -0.694033 -0.964049 10 1 0 0.320311 -1.380656 -1.716797 11 1 0 -0.879295 -2.436833 0.241947 12 1 0 -0.881206 2.437024 0.240019 13 6 0 -2.097995 -0.776969 -0.574418 14 1 0 -2.001117 -1.170953 -1.597126 15 1 0 -3.076094 -1.136218 -0.215582 16 6 0 -2.098509 0.775562 -0.575193 17 1 0 -2.001433 1.168609 -1.598245 18 1 0 -3.077029 1.134514 -0.217193 19 8 0 1.789584 1.151081 -0.265838 20 8 0 1.789955 -1.150814 -0.264854 21 6 0 2.441501 0.000445 0.278436 22 1 0 3.493673 0.000482 -0.036658 23 1 0 2.336759 0.000941 1.370383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385865 0.000000 3 C 2.399779 2.723967 0.000000 4 C 1.409086 2.399802 1.385916 0.000000 5 H 1.087059 2.151588 3.380861 2.167875 0.000000 6 H 2.167888 3.380886 2.151649 1.087052 2.496668 7 C 2.787984 2.239737 2.964993 3.118685 3.417224 8 H 3.416213 2.449375 3.676147 3.944428 4.048003 9 C 3.118811 2.965633 2.238590 2.787542 3.891095 10 H 3.944884 3.676914 2.449006 3.416395 4.824976 11 H 3.386531 3.802900 1.088835 2.144981 4.277939 12 H 2.144981 1.088825 3.802829 3.386542 2.476366 13 C 2.918324 2.553192 1.513218 2.515768 4.003493 14 H 3.850923 3.323710 2.161784 3.395998 4.933286 15 H 3.483684 3.272509 2.127228 2.989454 4.515315 16 C 2.515824 1.513191 2.553209 2.918415 3.486026 17 H 3.395894 2.161744 3.323429 3.850789 4.300589 18 H 2.989897 2.127244 3.272881 3.484191 3.837068 19 O 3.041932 2.890914 3.823812 3.534759 3.234322 20 O 3.535218 3.824715 2.889986 3.041677 4.026059 21 C 3.399430 3.731637 3.730680 3.399005 3.537191 22 H 4.477049 4.740355 4.739392 4.476640 4.528615 23 H 3.077852 3.781366 3.780551 3.077429 2.959034 6 7 8 9 10 6 H 0.000000 7 C 3.890839 0.000000 8 H 4.824460 1.077973 0.000000 9 C 3.416735 1.387399 2.234211 0.000000 10 H 4.048149 2.234067 2.760071 1.078003 0.000000 11 H 2.476374 3.696250 4.454389 2.626733 2.528091 12 H 4.277952 2.627879 2.528516 3.696914 4.455047 13 C 3.485958 3.160632 3.435433 2.798949 2.741837 14 H 4.300677 3.320154 3.450349 2.788594 2.333950 15 H 3.836580 4.237949 4.485085 3.848038 3.721420 16 C 4.003577 2.799412 2.741817 3.160569 3.435582 17 H 4.933133 2.788674 2.333703 3.319841 3.450115 18 H 4.515850 3.848642 3.721433 4.237930 4.485176 19 O 4.025419 1.395014 2.078659 2.267137 3.267068 20 O 3.233908 2.267105 3.267216 1.395104 2.078658 21 C 3.536523 2.270541 3.223116 2.270589 3.223017 22 H 4.527958 3.049737 3.847318 3.049860 3.847160 23 H 2.958319 2.949999 3.937683 2.949991 3.937709 11 12 13 14 15 11 H 0.000000 12 H 4.873858 0.000000 13 C 2.215137 3.531803 0.000000 14 H 2.498625 4.200809 1.100245 0.000000 15 H 2.593619 4.218194 1.102044 1.750842 0.000000 16 C 3.531810 2.215142 1.552532 2.200625 2.177130 17 H 4.200561 2.498600 2.200641 2.339562 2.894630 18 H 4.218455 2.593687 2.177127 2.894301 2.270733 19 O 4.500432 3.007101 4.350387 4.640429 5.376717 20 O 3.005926 4.501397 3.918131 4.018405 4.866321 21 C 4.119386 4.120531 4.683883 4.962535 5.655079 22 H 5.014078 5.015262 5.671012 5.830955 6.669779 23 H 4.190360 4.191362 4.904533 5.384850 5.753903 16 17 18 19 20 16 C 0.000000 17 H 1.100248 0.000000 18 H 1.102048 1.750821 0.000000 19 O 3.918416 4.018386 4.866884 0.000000 20 O 4.350562 4.640288 5.377037 2.301896 0.000000 21 C 4.684142 4.962479 5.655611 1.430103 1.430061 22 H 5.671268 5.830889 6.670288 2.068894 2.068868 23 H 4.904784 5.384803 5.754518 2.073509 2.073532 21 22 23 21 C 0.000000 22 H 1.098340 0.000000 23 H 1.096959 1.821597 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.701337 -0.705103 1.465550 2 6 0 1.042733 -1.362089 0.294038 3 6 0 1.041546 1.361878 0.294744 4 6 0 0.700822 0.703982 1.466002 5 1 0 0.248688 -1.249311 2.290561 6 1 0 0.247833 1.247357 2.291366 7 6 0 -0.698966 -0.693423 -0.945232 8 1 0 -0.368236 -1.379554 -1.708035 9 6 0 -0.698916 0.693976 -0.944605 10 1 0 -0.368765 1.380517 -1.707331 11 1 0 0.887294 2.436824 0.215629 12 1 0 0.888973 -2.437033 0.214088 13 6 0 2.081696 0.776840 -0.635657 14 1 0 1.955153 1.170736 -1.655152 15 1 0 3.069823 1.136083 -0.305428 16 6 0 2.082132 -0.775691 -0.636305 17 1 0 1.955352 -1.168826 -1.656069 18 1 0 3.070628 -1.134649 -0.306860 19 8 0 -1.795343 -1.151033 -0.214058 20 8 0 -1.795603 1.150863 -0.213273 21 6 0 -2.431127 -0.000322 0.348826 22 1 0 -3.492012 -0.000348 0.064441 23 1 0 -2.294697 -0.000725 1.437268 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9373503 1.0403408 0.9659829 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 653.9006635340 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: "\\icnas1.cc.ic.ac.uk\em2015\Desktop\computational\EX2ENDO1-1-1-PM6-B3L.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999903 0.000047 -0.013963 0.000017 Ang= 1.60 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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) = -500.489164362 A.U. after 13 cycles NFock= 13 Conv=0.58D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002935555 -0.004690000 0.004937189 2 6 0.004636122 -0.000717983 -0.006799485 3 6 0.004621209 0.000708549 -0.006791030 4 6 -0.002947304 0.004686770 0.004934369 5 1 0.000899309 0.000053556 -0.000298690 6 1 0.000902447 -0.000053162 -0.000298094 7 6 0.000400418 0.006562888 0.006936824 8 1 0.000159724 -0.002438740 -0.004614122 9 6 0.000414608 -0.006553295 0.006930015 10 1 0.000150890 0.002438886 -0.004604112 11 1 -0.000905463 -0.000165511 0.001931735 12 1 -0.000907187 0.000172328 0.001934265 13 6 -0.004703947 -0.002881709 0.000209720 14 1 0.000441506 -0.000044323 0.001365719 15 1 0.001477824 0.000611496 -0.001114345 16 6 -0.004705052 0.002878251 0.000202537 17 1 0.000439561 0.000045548 0.001365859 18 1 0.001477285 -0.000611418 -0.001113573 19 8 0.001767823 -0.004407519 -0.000192424 20 8 0.001768419 0.004408288 -0.000196860 21 6 -0.005958113 -0.000004723 -0.006540279 22 1 0.000459193 0.000001422 0.002512002 23 1 0.003046283 0.000000402 -0.000697218 ------------------------------------------------------------------- Cartesian Forces: Max 0.006936824 RMS 0.003199908 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003888810 RMS 0.001174698 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 --- -0.04023 0.00016 0.00185 0.00285 0.00395 Eigenvalues --- 0.01340 0.01408 0.01493 0.01587 0.02302 Eigenvalues --- 0.02364 0.02525 0.02884 0.03291 0.03461 Eigenvalues --- 0.03605 0.04083 0.04378 0.04645 0.05180 Eigenvalues --- 0.05196 0.05496 0.07186 0.07279 0.07496 Eigenvalues --- 0.07631 0.07919 0.08518 0.09242 0.09516 Eigenvalues --- 0.09538 0.10076 0.10645 0.10979 0.11819 Eigenvalues --- 0.11892 0.12699 0.14563 0.18669 0.19107 Eigenvalues --- 0.23561 0.25496 0.25865 0.26162 0.28664 Eigenvalues --- 0.29826 0.30003 0.30434 0.31526 0.31924 Eigenvalues --- 0.32106 0.32770 0.34014 0.35284 0.35292 Eigenvalues --- 0.35988 0.36081 0.37511 0.38800 0.39135 Eigenvalues --- 0.41516 0.41737 0.43842 Eigenvectors required to have negative eigenvalues: R8 R4 D58 D60 D67 1 -0.55945 -0.55899 -0.17937 0.17935 -0.14449 D63 R13 D33 D3 D34 1 0.14441 0.12718 -0.11961 0.11955 -0.11570 RFO step: Lambda0=5.877326722D-04 Lambda=-2.38402156D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03523444 RMS(Int)= 0.00049771 Iteration 2 RMS(Cart)= 0.00054787 RMS(Int)= 0.00009893 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00009893 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61891 0.00389 0.00000 -0.00439 -0.00444 2.61446 R2 2.66279 -0.00347 0.00000 0.00340 0.00329 2.66608 R3 2.05424 0.00020 0.00000 0.00076 0.00076 2.05501 R4 4.23249 0.00083 0.00000 0.10858 0.10862 4.34111 R5 2.05758 -0.00011 0.00000 -0.00004 -0.00004 2.05754 R6 2.85952 0.00122 0.00000 0.00307 0.00306 2.86258 R7 2.61900 0.00389 0.00000 -0.00452 -0.00457 2.61443 R8 4.23032 0.00084 0.00000 0.11084 0.11088 4.34120 R9 2.05760 -0.00011 0.00000 -0.00007 -0.00007 2.05753 R10 2.85957 0.00121 0.00000 0.00299 0.00298 2.86255 R11 2.05423 0.00020 0.00000 0.00078 0.00078 2.05501 R12 2.03707 0.00162 0.00000 0.00460 0.00460 2.04167 R13 2.62180 0.00185 0.00000 -0.01005 -0.00999 2.61182 R14 2.63619 -0.00144 0.00000 -0.01121 -0.01122 2.62497 R15 2.03713 0.00161 0.00000 0.00453 0.00453 2.04166 R16 2.63637 -0.00143 0.00000 -0.01143 -0.01145 2.62492 R17 2.07916 -0.00122 0.00000 -0.00377 -0.00377 2.07539 R18 2.08256 -0.00187 0.00000 -0.00630 -0.00630 2.07626 R19 2.93386 0.00108 0.00000 0.01019 0.01018 2.94404 R20 2.07917 -0.00122 0.00000 -0.00377 -0.00377 2.07540 R21 2.08257 -0.00187 0.00000 -0.00632 -0.00632 2.07625 R22 2.70250 -0.00357 0.00000 -0.01187 -0.01182 2.69068 R23 2.70242 -0.00357 0.00000 -0.01175 -0.01171 2.69071 R24 2.07556 -0.00028 0.00000 0.00264 0.00264 2.07820 R25 2.07295 -0.00099 0.00000 0.00089 0.00089 2.07384 A1 2.06510 -0.00011 0.00000 0.00308 0.00302 2.06812 A2 2.10227 -0.00008 0.00000 -0.00569 -0.00586 2.09640 A3 2.09466 0.00005 0.00000 -0.00331 -0.00351 2.09115 A4 1.70584 0.00115 0.00000 0.00296 0.00299 1.70884 A5 2.08898 -0.00032 0.00000 -0.00991 -0.01002 2.07896 A6 2.10044 -0.00010 0.00000 0.00302 0.00309 2.10353 A7 1.71560 0.00007 0.00000 0.01339 0.01348 1.72908 A8 1.64915 0.00028 0.00000 -0.00906 -0.00915 1.64000 A9 2.02021 -0.00020 0.00000 0.00406 0.00409 2.02430 A10 1.70632 0.00115 0.00000 0.00248 0.00251 1.70882 A11 2.08889 -0.00032 0.00000 -0.00980 -0.00991 2.07898 A12 2.10027 -0.00010 0.00000 0.00318 0.00324 2.10351 A13 1.71548 0.00008 0.00000 0.01335 0.01344 1.72892 A14 1.64955 0.00028 0.00000 -0.00941 -0.00949 1.64006 A15 2.02016 -0.00020 0.00000 0.00415 0.00419 2.02434 A16 2.06501 -0.00011 0.00000 0.00317 0.00311 2.06813 A17 2.09469 0.00005 0.00000 -0.00336 -0.00355 2.09114 A18 2.10230 -0.00008 0.00000 -0.00571 -0.00588 2.09642 A19 1.53372 0.00092 0.00000 0.01033 0.00997 1.54369 A20 1.87367 -0.00033 0.00000 -0.00495 -0.00488 1.86880 A21 1.79592 0.00238 0.00000 0.01231 0.01231 1.80823 A22 2.26115 -0.00150 0.00000 -0.03804 -0.03801 2.22314 A23 1.98584 0.00116 0.00000 0.02791 0.02784 2.01368 A24 1.90480 -0.00104 0.00000 0.00219 0.00206 1.90685 A25 1.87406 -0.00033 0.00000 -0.00541 -0.00535 1.86871 A26 1.53437 0.00092 0.00000 0.00961 0.00923 1.54361 A27 1.79594 0.00238 0.00000 0.01219 0.01218 1.80812 A28 2.26082 -0.00150 0.00000 -0.03764 -0.03760 2.22322 A29 1.90467 -0.00105 0.00000 0.00236 0.00223 1.90690 A30 1.98568 0.00116 0.00000 0.02808 0.02803 2.01371 A31 1.93077 -0.00058 0.00000 -0.00582 -0.00579 1.92499 A32 1.88184 0.00060 0.00000 0.00295 0.00297 1.88481 A33 1.96825 -0.00044 0.00000 0.00021 0.00013 1.96838 A34 1.83805 -0.00013 0.00000 0.00025 0.00024 1.83829 A35 1.93655 0.00055 0.00000 0.00210 0.00210 1.93865 A36 1.90271 0.00004 0.00000 0.00045 0.00048 1.90319 A37 1.96825 -0.00044 0.00000 0.00018 0.00010 1.96835 A38 1.93075 -0.00058 0.00000 -0.00583 -0.00580 1.92495 A39 1.88189 0.00060 0.00000 0.00295 0.00298 1.88487 A40 1.93657 0.00055 0.00000 0.00208 0.00209 1.93865 A41 1.90270 0.00004 0.00000 0.00047 0.00051 1.90321 A42 1.83801 -0.00013 0.00000 0.00029 0.00028 1.83828 A43 1.86685 0.00059 0.00000 -0.00216 -0.00262 1.86424 A44 1.86687 0.00059 0.00000 -0.00218 -0.00264 1.86423 A45 1.87072 0.00090 0.00000 0.00802 0.00763 1.87835 A46 1.90443 0.00033 0.00000 0.00998 0.00992 1.91436 A47 1.91235 0.00065 0.00000 0.00475 0.00479 1.91714 A48 1.90445 0.00033 0.00000 0.00997 0.00991 1.91436 A49 1.91244 0.00066 0.00000 0.00465 0.00469 1.91712 A50 1.95740 -0.00272 0.00000 -0.03539 -0.03538 1.92202 D1 -1.14218 0.00031 0.00000 -0.00327 -0.00319 -1.14537 D2 -2.96060 -0.00040 0.00000 -0.01818 -0.01811 -2.97871 D3 0.60053 0.00133 0.00000 -0.01144 -0.01143 0.58910 D4 1.77993 -0.00041 0.00000 -0.03399 -0.03393 1.74601 D5 -0.03848 -0.00112 0.00000 -0.04890 -0.04884 -0.08733 D6 -2.76053 0.00061 0.00000 -0.04215 -0.04217 -2.80270 D7 0.00019 0.00000 0.00000 -0.00029 -0.00029 -0.00010 D8 2.92316 -0.00074 0.00000 -0.03101 -0.03107 2.89209 D9 -2.92292 0.00073 0.00000 0.03060 0.03066 -2.89225 D10 0.00006 0.00000 0.00000 -0.00012 -0.00012 -0.00006 D11 -3.00133 -0.00161 0.00000 -0.04081 -0.04081 -3.04213 D12 0.99550 -0.00029 0.00000 -0.00291 -0.00287 0.99263 D13 -1.01306 -0.00006 0.00000 -0.00896 -0.00878 -1.02184 D14 -0.87787 -0.00163 0.00000 -0.04703 -0.04704 -0.92491 D15 3.11895 -0.00031 0.00000 -0.00912 -0.00910 3.10985 D16 1.11040 -0.00008 0.00000 -0.01517 -0.01501 1.09539 D17 1.16174 -0.00177 0.00000 -0.04255 -0.04259 1.11916 D18 -1.12462 -0.00044 0.00000 -0.00464 -0.00465 -1.12927 D19 -3.13317 -0.00022 0.00000 -0.01069 -0.01057 3.13945 D20 -0.56970 -0.00116 0.00000 0.01172 0.01169 -0.55800 D21 -2.75000 -0.00111 0.00000 0.01335 0.01335 -2.73665 D22 1.53186 -0.00098 0.00000 0.01441 0.01441 1.54627 D23 1.20496 0.00034 0.00000 0.01025 0.01019 1.21516 D24 -0.97533 0.00040 0.00000 0.01188 0.01185 -0.96349 D25 -2.97667 0.00052 0.00000 0.01294 0.01291 -2.96376 D26 2.97565 0.00053 0.00000 0.02142 0.02142 2.99707 D27 0.79536 0.00059 0.00000 0.02306 0.02307 0.81843 D28 -1.20597 0.00071 0.00000 0.02412 0.02413 -1.18184 D29 1.14242 -0.00032 0.00000 0.00316 0.00308 1.14550 D30 -1.77957 0.00041 0.00000 0.03371 0.03365 -1.74592 D31 2.96097 0.00040 0.00000 0.01774 0.01767 2.97864 D32 0.03898 0.00112 0.00000 0.04828 0.04824 0.08722 D33 -0.60103 -0.00133 0.00000 0.01200 0.01199 -0.58904 D34 2.76017 -0.00061 0.00000 0.04255 0.04256 2.80273 D35 -0.99527 0.00028 0.00000 0.00275 0.00272 -0.99255 D36 3.00157 0.00161 0.00000 0.04061 0.04061 3.04217 D37 1.01330 0.00006 0.00000 0.00875 0.00858 1.02188 D38 -3.11873 0.00031 0.00000 0.00899 0.00897 -3.10976 D39 0.87811 0.00163 0.00000 0.04685 0.04686 0.92497 D40 -1.11015 0.00008 0.00000 0.01499 0.01483 -1.09533 D41 1.12484 0.00044 0.00000 0.00449 0.00450 1.12934 D42 -1.16151 0.00177 0.00000 0.04235 0.04239 -1.11912 D43 3.13341 0.00022 0.00000 0.01049 0.01036 -3.13942 D44 2.75076 0.00111 0.00000 -0.01384 -0.01384 2.73692 D45 -1.53106 0.00098 0.00000 -0.01495 -0.01494 -1.54600 D46 0.57047 0.00116 0.00000 -0.01226 -0.01224 0.55823 D47 0.97533 -0.00039 0.00000 -0.01162 -0.01159 0.96374 D48 2.97669 -0.00052 0.00000 -0.01272 -0.01269 2.96401 D49 -1.20496 -0.00034 0.00000 -0.01004 -0.00999 -1.21495 D50 -0.79543 -0.00058 0.00000 -0.02259 -0.02261 -0.81803 D51 1.20594 -0.00071 0.00000 -0.02369 -0.02370 1.18224 D52 -2.97572 -0.00053 0.00000 -0.02101 -0.02100 -2.99672 D53 -0.00015 0.00000 0.00000 0.00010 0.00009 -0.00005 D54 1.78100 0.00024 0.00000 -0.01017 -0.01011 1.77088 D55 -1.93507 -0.00211 0.00000 -0.01245 -0.01241 -1.94748 D56 -1.78019 -0.00024 0.00000 0.00910 0.00905 -1.77114 D57 0.00095 0.00000 0.00000 -0.00117 -0.00116 -0.00020 D58 2.56808 -0.00235 0.00000 -0.00345 -0.00346 2.56462 D59 1.93461 0.00211 0.00000 0.01293 0.01290 1.94751 D60 -2.56743 0.00234 0.00000 0.00267 0.00269 -2.56474 D61 -0.00031 0.00000 0.00000 0.00039 0.00039 0.00009 D62 1.90182 0.00034 0.00000 0.03296 0.03293 1.93476 D63 -2.75119 0.00276 0.00000 0.05728 0.05757 -2.69362 D64 -0.08415 -0.00001 0.00000 0.03177 0.03166 -0.05249 D65 -1.90173 -0.00034 0.00000 -0.03306 -0.03303 -1.93476 D66 0.08464 0.00001 0.00000 -0.03239 -0.03229 0.05235 D67 2.75057 -0.00276 0.00000 -0.05658 -0.05682 2.69375 D68 -0.00043 0.00000 0.00000 0.00026 0.00026 -0.00017 D69 2.17669 -0.00067 0.00000 -0.00569 -0.00571 2.17098 D70 -2.09002 -0.00050 0.00000 -0.00389 -0.00389 -2.09391 D71 -2.17757 0.00068 0.00000 0.00617 0.00619 -2.17138 D72 -0.00045 0.00000 0.00000 0.00021 0.00021 -0.00023 D73 2.01603 0.00017 0.00000 0.00202 0.00203 2.01806 D74 2.08909 0.00050 0.00000 0.00441 0.00442 2.09351 D75 -2.01697 -0.00017 0.00000 -0.00154 -0.00156 -2.01853 D76 -0.00049 0.00000 0.00000 0.00026 0.00026 -0.00023 D77 0.13449 0.00015 0.00000 -0.05060 -0.05059 0.08389 D78 2.19456 0.00122 0.00000 -0.02897 -0.02894 2.16563 D79 -1.93938 -0.00152 0.00000 -0.06338 -0.06336 -2.00275 D80 -0.13467 -0.00015 0.00000 0.05083 0.05083 -0.08384 D81 -2.19474 -0.00122 0.00000 0.02920 0.02916 -2.16558 D82 1.93915 0.00152 0.00000 0.06368 0.06366 2.00281 Item Value Threshold Converged? Maximum Force 0.003889 0.000450 NO RMS Force 0.001175 0.000300 NO Maximum Displacement 0.220079 0.001800 NO RMS Displacement 0.035208 0.001200 NO Predicted change in Energy=-9.839031D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.706698 0.705951 1.509768 2 6 0 -1.065473 1.365391 0.347643 3 6 0 -1.064805 -1.365518 0.348875 4 6 0 -0.706296 -0.704878 1.510376 5 1 0 -0.214647 1.247115 2.314507 6 1 0 -0.213885 -1.245058 2.315558 7 6 0 0.701042 0.690836 -0.956810 8 1 0 0.338366 1.346302 -1.735338 9 6 0 0.701386 -0.691278 -0.956267 10 1 0 0.338901 -1.347597 -1.734157 11 1 0 -0.922306 -2.443166 0.286775 12 1 0 -0.923635 2.443077 0.284672 13 6 0 -2.109826 -0.779695 -0.578138 14 1 0 -1.981883 -1.175147 -1.594702 15 1 0 -3.094817 -1.138236 -0.248888 16 6 0 -2.110132 0.778222 -0.578953 17 1 0 -1.982106 1.172664 -1.595903 18 1 0 -3.095329 1.136738 -0.250309 19 8 0 1.813503 1.149457 -0.262820 20 8 0 1.813977 -1.148846 -0.261847 21 6 0 2.486612 0.000669 0.241706 22 1 0 3.530249 0.000742 -0.105057 23 1 0 2.453220 0.001117 1.338626 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383515 0.000000 3 C 2.401437 2.730909 0.000000 4 C 1.410829 2.401451 1.383495 0.000000 5 H 1.087464 2.146264 3.378214 2.167630 0.000000 6 H 2.167625 3.378215 2.146257 1.087466 2.492173 7 C 2.840065 2.297215 3.008591 3.164747 3.442303 8 H 3.468850 2.511959 3.696864 3.979110 4.088631 9 C 3.164850 3.008630 2.297265 2.840084 3.910811 10 H 3.979119 3.696818 2.511918 3.468792 4.840519 11 H 3.385134 3.811732 1.088800 2.136704 4.269736 12 H 2.136710 1.088803 3.811751 3.385145 2.460329 13 C 2.921517 2.559128 1.514797 2.517416 4.008373 14 H 3.847383 3.326686 2.157490 3.389658 4.926702 15 H 3.492421 3.277534 2.128362 2.997973 4.533902 16 C 2.517460 1.514813 2.559139 2.921581 3.490678 17 H 3.389643 2.157482 3.326555 3.847314 4.291941 18 H 2.998167 2.128414 3.277703 3.492712 3.858600 19 O 3.112906 2.950898 3.870909 3.596133 3.281090 20 O 3.596206 3.870930 2.950816 3.112822 4.061225 21 C 3.507511 3.806704 3.806642 3.507418 3.625870 22 H 4.588758 4.815378 4.815313 4.588664 4.629469 23 H 3.242092 3.901857 3.901769 3.241985 3.101994 6 7 8 9 10 6 H 0.000000 7 C 3.910648 0.000000 8 H 4.840442 1.080405 0.000000 9 C 3.442271 1.382114 2.211440 0.000000 10 H 4.088554 2.211475 2.693900 1.080399 0.000000 11 H 2.460341 3.742155 4.476416 2.692701 2.622037 12 H 4.269729 2.692806 2.622213 3.742299 4.476481 13 C 3.490649 3.194813 3.442764 2.837906 2.766796 14 H 4.291950 3.329697 3.429437 2.800296 2.331357 15 H 3.858440 4.272610 4.491014 3.887327 3.747036 16 C 4.008442 2.837800 2.766783 3.194750 3.442582 17 H 4.926613 2.799978 2.331133 3.329346 3.428980 18 H 4.534242 3.887211 3.746931 4.272595 4.490843 19 O 4.061039 1.389074 2.093582 2.259642 3.251855 20 O 3.280929 2.259652 3.251825 1.389045 2.093573 21 C 3.625656 2.258547 3.214715 2.258532 3.214735 22 H 4.629247 3.034159 3.828375 3.034125 3.828404 23 H 3.101740 2.968984 3.966281 2.968984 3.966279 11 12 13 14 15 11 H 0.000000 12 H 4.886243 0.000000 13 C 2.219327 3.540868 0.000000 14 H 2.504103 4.212301 1.098251 0.000000 15 H 2.590286 4.221909 1.098710 1.746768 0.000000 16 C 3.540869 2.219317 1.557917 2.205413 2.179761 17 H 4.212111 2.504171 2.205417 2.347812 2.897039 18 H 4.222109 2.590170 2.179771 2.896890 2.274974 19 O 4.549027 3.076545 4.383329 4.645713 5.415288 20 O 3.076279 4.549188 3.953802 4.023152 4.908823 21 C 4.194649 4.194877 4.733747 4.972162 5.717529 22 H 5.094257 5.094504 5.713434 5.829696 6.723797 23 H 4.298265 4.298504 5.010493 5.445929 5.882094 16 17 18 19 20 16 C 0.000000 17 H 1.098255 0.000000 18 H 1.098706 1.746763 0.000000 19 O 3.953817 4.022971 4.908865 0.000000 20 O 4.383239 4.645359 5.415286 2.298304 0.000000 21 C 4.733723 4.971903 5.717587 1.423846 1.423864 22 H 5.713401 5.829414 6.723828 2.071630 2.071647 23 H 5.010507 5.445741 5.882240 2.071848 2.071849 21 22 23 21 C 0.000000 22 H 1.099737 0.000000 23 H 1.097428 1.801170 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.773023 -0.705414 1.472114 2 6 0 1.079498 -1.365454 0.295451 3 6 0 1.079438 1.365455 0.295463 4 6 0 0.772933 0.705415 1.472094 5 1 0 0.317228 -1.246108 2.298237 6 1 0 0.317016 1.246065 2.298180 7 6 0 -0.743279 -0.691091 -0.929259 8 1 0 -0.415804 -1.346986 -1.722882 9 6 0 -0.743319 0.691023 -0.929333 10 1 0 -0.415742 1.346913 -1.722910 11 1 0 0.934529 2.443106 0.239284 12 1 0 0.934776 -2.443137 0.239359 13 6 0 2.081973 0.778985 -0.676949 14 1 0 1.908917 1.174010 -1.686979 15 1 0 3.080735 1.137454 -0.392103 16 6 0 2.081928 -0.778932 -0.677064 17 1 0 1.908611 -1.173802 -1.687115 18 1 0 3.080724 -1.137520 -0.392504 19 8 0 -1.823788 -1.149154 -0.186155 20 8 0 -1.823754 1.149150 -0.186212 21 6 0 -2.473503 0.000009 0.347353 22 1 0 -3.531561 0.000013 0.047461 23 1 0 -2.391241 0.000046 1.441694 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9279797 1.0115817 0.9432459 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 650.1507277372 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: "\\icnas1.cc.ic.ac.uk\em2015\Desktop\computational\EX2ENDO1-1-1-PM6-B3L.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999963 0.000188 -0.008548 0.000073 Ang= 0.98 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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) = -500.490182372 A.U. after 13 cycles NFock= 13 Conv=0.52D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000303421 -0.000410538 0.000591439 2 6 0.000575389 0.000008116 -0.001025792 3 6 0.000585046 -0.000016044 -0.001035522 4 6 -0.000302827 0.000416804 0.000603778 5 1 -0.000044289 -0.000002078 0.000053957 6 1 -0.000045993 0.000001805 0.000053727 7 6 -0.000762979 0.001220747 0.000537548 8 1 0.000248363 -0.000259932 -0.000508830 9 6 -0.000780347 -0.001215819 0.000550659 10 1 0.000250356 0.000260599 -0.000513658 11 1 -0.000222628 -0.000049541 0.000254931 12 1 -0.000216978 0.000048287 0.000251949 13 6 -0.000539451 -0.000112429 0.000274413 14 1 0.000114918 0.000023148 -0.000011071 15 1 -0.000054150 -0.000029750 -0.000087469 16 6 -0.000526612 0.000112264 0.000274376 17 1 0.000113053 -0.000023652 -0.000010688 18 1 -0.000054144 0.000029916 -0.000084260 19 8 0.000582302 -0.000153519 0.000139853 20 8 0.000598014 0.000155733 0.000140770 21 6 0.000515170 -0.000002969 0.000099069 22 1 0.000066239 -0.000000756 -0.000242549 23 1 0.000204968 -0.000000392 -0.000306632 ------------------------------------------------------------------- Cartesian Forces: Max 0.001220747 RMS 0.000414675 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000824587 RMS 0.000229979 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 --- -0.03860 0.00016 0.00185 0.00262 0.00395 Eigenvalues --- 0.01339 0.01426 0.01493 0.01600 0.02299 Eigenvalues --- 0.02363 0.02525 0.02839 0.03234 0.03459 Eigenvalues --- 0.03604 0.04083 0.04374 0.04643 0.05180 Eigenvalues --- 0.05196 0.05476 0.07182 0.07251 0.07496 Eigenvalues --- 0.07571 0.07930 0.08517 0.09210 0.09496 Eigenvalues --- 0.09512 0.10051 0.10645 0.10975 0.11807 Eigenvalues --- 0.11869 0.12691 0.14558 0.18663 0.19037 Eigenvalues --- 0.23551 0.25490 0.25864 0.26144 0.28663 Eigenvalues --- 0.29819 0.29991 0.30434 0.31526 0.31923 Eigenvalues --- 0.32060 0.32768 0.34010 0.35284 0.35292 Eigenvalues --- 0.35988 0.36080 0.37506 0.38800 0.39123 Eigenvalues --- 0.41511 0.41732 0.43826 Eigenvectors required to have negative eigenvalues: R4 R8 D58 D60 D63 1 -0.56115 -0.56101 -0.17505 0.17486 0.15462 D67 R13 D3 D33 D20 1 -0.15444 0.12461 0.11797 -0.11786 -0.11218 RFO step: Lambda0=1.168152132D-05 Lambda=-1.87648368D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02340400 RMS(Int)= 0.00046438 Iteration 2 RMS(Cart)= 0.00055645 RMS(Int)= 0.00012048 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00012048 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61446 0.00053 0.00000 -0.00066 -0.00068 2.61378 R2 2.66608 -0.00024 0.00000 0.00116 0.00112 2.66720 R3 2.05501 0.00002 0.00000 -0.00002 -0.00002 2.05499 R4 4.34111 0.00037 0.00000 0.02396 0.02395 4.36506 R5 2.05754 0.00000 0.00000 0.00014 0.00014 2.05768 R6 2.86258 0.00019 0.00000 0.00046 0.00049 2.86307 R7 2.61443 0.00054 0.00000 -0.00041 -0.00043 2.61400 R8 4.34120 0.00037 0.00000 0.01991 0.01991 4.36111 R9 2.05753 0.00001 0.00000 0.00015 0.00015 2.05769 R10 2.86255 0.00019 0.00000 0.00063 0.00066 2.86321 R11 2.05501 0.00002 0.00000 -0.00004 -0.00004 2.05498 R12 2.04167 0.00012 0.00000 0.00074 0.00074 2.04241 R13 2.61182 0.00082 0.00000 -0.00001 -0.00002 2.61180 R14 2.62497 0.00071 0.00000 0.00054 0.00054 2.62551 R15 2.04166 0.00012 0.00000 0.00083 0.00083 2.04249 R16 2.62492 0.00072 0.00000 0.00104 0.00105 2.62597 R17 2.07539 0.00002 0.00000 0.00023 0.00023 2.07562 R18 2.07626 0.00003 0.00000 0.00010 0.00010 2.07636 R19 2.94404 0.00003 0.00000 0.00066 0.00073 2.94477 R20 2.07540 0.00002 0.00000 0.00024 0.00024 2.07564 R21 2.07625 0.00003 0.00000 0.00014 0.00014 2.07639 R22 2.69068 0.00008 0.00000 0.00012 0.00010 2.69077 R23 2.69071 0.00007 0.00000 -0.00018 -0.00019 2.69052 R24 2.07820 0.00014 0.00000 0.00207 0.00207 2.08027 R25 2.07384 -0.00031 0.00000 -0.00046 -0.00046 2.07337 A1 2.06812 -0.00001 0.00000 0.00086 0.00088 2.06900 A2 2.09640 0.00004 0.00000 0.00031 0.00030 2.09671 A3 2.09115 -0.00003 0.00000 -0.00056 -0.00057 2.09058 A4 1.70884 0.00031 0.00000 -0.00187 -0.00184 1.70699 A5 2.07896 -0.00001 0.00000 -0.00162 -0.00164 2.07731 A6 2.10353 -0.00012 0.00000 0.00079 0.00078 2.10431 A7 1.72908 -0.00001 0.00000 0.00564 0.00565 1.73473 A8 1.64000 -0.00002 0.00000 -0.00126 -0.00130 1.63870 A9 2.02430 0.00000 0.00000 -0.00013 -0.00010 2.02421 A10 1.70882 0.00030 0.00000 -0.00093 -0.00090 1.70792 A11 2.07898 -0.00001 0.00000 -0.00176 -0.00179 2.07719 A12 2.10351 -0.00012 0.00000 0.00036 0.00035 2.10386 A13 1.72892 0.00000 0.00000 0.00568 0.00569 1.73461 A14 1.64006 -0.00002 0.00000 -0.00050 -0.00054 1.63952 A15 2.02434 0.00000 0.00000 -0.00028 -0.00025 2.02410 A16 2.06813 -0.00001 0.00000 0.00062 0.00064 2.06876 A17 2.09114 -0.00003 0.00000 -0.00049 -0.00050 2.09064 A18 2.09642 0.00004 0.00000 0.00040 0.00039 2.09681 A19 1.54369 -0.00001 0.00000 0.00263 0.00259 1.54628 A20 1.86880 -0.00010 0.00000 -0.00159 -0.00158 1.86722 A21 1.80823 0.00077 0.00000 0.00060 0.00073 1.80895 A22 2.22314 -0.00007 0.00000 -0.00536 -0.00529 2.21785 A23 2.01368 0.00004 0.00000 0.00398 0.00410 2.01777 A24 1.90685 -0.00028 0.00000 0.00055 0.00034 1.90719 A25 1.86871 -0.00010 0.00000 -0.00054 -0.00053 1.86818 A26 1.54361 -0.00001 0.00000 0.00400 0.00396 1.54757 A27 1.80812 0.00077 0.00000 0.00073 0.00086 1.80898 A28 2.22322 -0.00007 0.00000 -0.00612 -0.00606 2.21716 A29 1.90690 -0.00029 0.00000 0.00022 0.00001 1.90690 A30 2.01371 0.00005 0.00000 0.00360 0.00370 2.01741 A31 1.92499 -0.00007 0.00000 -0.00161 -0.00161 1.92338 A32 1.88481 0.00008 0.00000 0.00103 0.00103 1.88584 A33 1.96838 0.00001 0.00000 0.00054 0.00052 1.96890 A34 1.83829 0.00000 0.00000 0.00001 0.00001 1.83830 A35 1.93865 0.00001 0.00000 -0.00146 -0.00145 1.93720 A36 1.90319 -0.00002 0.00000 0.00158 0.00158 1.90477 A37 1.96835 0.00001 0.00000 0.00059 0.00057 1.96892 A38 1.92495 -0.00007 0.00000 -0.00160 -0.00159 1.92336 A39 1.88487 0.00007 0.00000 0.00110 0.00110 1.88597 A40 1.93865 0.00001 0.00000 -0.00140 -0.00139 1.93727 A41 1.90321 -0.00002 0.00000 0.00150 0.00150 1.90471 A42 1.83828 0.00000 0.00000 -0.00012 -0.00012 1.83817 A43 1.86424 0.00037 0.00000 0.00222 0.00137 1.86561 A44 1.86423 0.00036 0.00000 0.00224 0.00142 1.86565 A45 1.87835 -0.00015 0.00000 0.00156 0.00091 1.87926 A46 1.91436 -0.00001 0.00000 0.00109 0.00124 1.91560 A47 1.91714 0.00008 0.00000 -0.00221 -0.00204 1.91510 A48 1.91436 -0.00001 0.00000 0.00110 0.00125 1.91561 A49 1.91712 0.00008 0.00000 -0.00194 -0.00178 1.91535 A50 1.92202 0.00000 0.00000 0.00043 0.00042 1.92244 D1 -1.14537 0.00008 0.00000 -0.00183 -0.00180 -1.14717 D2 -2.97871 -0.00010 0.00000 -0.00687 -0.00686 -2.98556 D3 0.58910 0.00022 0.00000 -0.00430 -0.00430 0.58481 D4 1.74601 0.00006 0.00000 0.00082 0.00085 1.74685 D5 -0.08733 -0.00012 0.00000 -0.00422 -0.00422 -0.09154 D6 -2.80270 0.00020 0.00000 -0.00164 -0.00165 -2.80435 D7 -0.00010 0.00000 0.00000 0.00040 0.00040 0.00030 D8 2.89209 -0.00001 0.00000 0.00281 0.00279 2.89489 D9 -2.89225 0.00001 0.00000 -0.00238 -0.00236 -2.89462 D10 -0.00006 0.00000 0.00000 0.00003 0.00003 -0.00003 D11 -3.04213 -0.00019 0.00000 -0.00437 -0.00435 -3.04648 D12 0.99263 -0.00009 0.00000 0.00071 0.00067 0.99330 D13 -1.02184 -0.00008 0.00000 0.00047 0.00061 -1.02123 D14 -0.92491 -0.00011 0.00000 -0.00510 -0.00510 -0.93001 D15 3.10985 -0.00002 0.00000 -0.00003 -0.00008 3.10977 D16 1.09539 0.00000 0.00000 -0.00027 -0.00014 1.09524 D17 1.11916 -0.00012 0.00000 -0.00461 -0.00458 1.11457 D18 -1.12927 -0.00002 0.00000 0.00047 0.00044 -1.12883 D19 3.13945 -0.00001 0.00000 0.00023 0.00038 3.13983 D20 -0.55800 -0.00021 0.00000 0.00462 0.00463 -0.55338 D21 -2.73665 -0.00017 0.00000 0.00725 0.00725 -2.72940 D22 1.54627 -0.00018 0.00000 0.00762 0.00761 1.55388 D23 1.21516 0.00012 0.00000 0.00179 0.00181 1.21696 D24 -0.96349 0.00016 0.00000 0.00442 0.00443 -0.95906 D25 -2.96376 0.00015 0.00000 0.00479 0.00479 -2.95896 D26 2.99707 0.00010 0.00000 0.00748 0.00749 3.00456 D27 0.81843 0.00015 0.00000 0.01010 0.01011 0.82854 D28 -1.18184 0.00014 0.00000 0.01047 0.01047 -1.17137 D29 1.14550 -0.00008 0.00000 0.00199 0.00196 1.14745 D30 -1.74592 -0.00006 0.00000 -0.00030 -0.00032 -1.74624 D31 2.97864 0.00010 0.00000 0.00761 0.00760 2.98623 D32 0.08722 0.00012 0.00000 0.00533 0.00532 0.09254 D33 -0.58904 -0.00022 0.00000 0.00308 0.00308 -0.58596 D34 2.80273 -0.00020 0.00000 0.00079 0.00080 2.80353 D35 -0.99255 0.00009 0.00000 0.00029 0.00032 -0.99223 D36 3.04217 0.00019 0.00000 0.00544 0.00542 3.04760 D37 1.02188 0.00008 0.00000 0.00065 0.00050 1.02238 D38 -3.10976 0.00002 0.00000 0.00091 0.00097 -3.10879 D39 0.92497 0.00011 0.00000 0.00607 0.00607 0.93104 D40 -1.09533 0.00000 0.00000 0.00127 0.00114 -1.09418 D41 1.12934 0.00002 0.00000 0.00039 0.00042 1.12976 D42 -1.11912 0.00012 0.00000 0.00555 0.00552 -1.11360 D43 -3.13942 0.00001 0.00000 0.00075 0.00060 -3.13882 D44 2.73692 0.00017 0.00000 -0.00523 -0.00523 2.73169 D45 -1.54600 0.00018 0.00000 -0.00549 -0.00549 -1.55149 D46 0.55823 0.00021 0.00000 -0.00248 -0.00249 0.55575 D47 0.96374 -0.00016 0.00000 -0.00389 -0.00390 0.95984 D48 2.96401 -0.00015 0.00000 -0.00415 -0.00416 2.95984 D49 -1.21495 -0.00011 0.00000 -0.00114 -0.00116 -1.21610 D50 -0.81803 -0.00015 0.00000 -0.00998 -0.00999 -0.82802 D51 1.18224 -0.00014 0.00000 -0.01025 -0.01025 1.17199 D52 -2.99672 -0.00010 0.00000 -0.00723 -0.00724 -3.00396 D53 -0.00005 0.00000 0.00000 -0.00057 -0.00057 -0.00062 D54 1.77088 -0.00013 0.00000 0.00148 0.00146 1.77235 D55 -1.94748 -0.00071 0.00000 -0.00126 -0.00130 -1.94878 D56 -1.77114 0.00013 0.00000 -0.00026 -0.00025 -1.77139 D57 -0.00020 0.00000 0.00000 0.00179 0.00178 0.00158 D58 2.56462 -0.00057 0.00000 -0.00095 -0.00099 2.56363 D59 1.94751 0.00071 0.00000 -0.00040 -0.00035 1.94715 D60 -2.56474 0.00057 0.00000 0.00165 0.00168 -2.56306 D61 0.00009 0.00000 0.00000 -0.00109 -0.00109 -0.00100 D62 1.93476 0.00021 0.00000 0.04183 0.04181 1.97657 D63 -2.69362 0.00059 0.00000 0.04626 0.04631 -2.64731 D64 -0.05249 0.00007 0.00000 0.04311 0.04311 -0.00937 D65 -1.93476 -0.00021 0.00000 -0.04122 -0.04121 -1.97597 D66 0.05235 -0.00007 0.00000 -0.04139 -0.04139 0.01096 D67 2.69375 -0.00059 0.00000 -0.04717 -0.04723 2.64652 D68 -0.00017 0.00000 0.00000 -0.00122 -0.00122 -0.00139 D69 2.17098 -0.00009 0.00000 -0.00397 -0.00397 2.16701 D70 -2.09391 -0.00009 0.00000 -0.00401 -0.00401 -2.09791 D71 -2.17138 0.00009 0.00000 0.00162 0.00162 -2.16977 D72 -0.00023 0.00000 0.00000 -0.00112 -0.00113 -0.00136 D73 2.01806 0.00000 0.00000 -0.00117 -0.00117 2.01690 D74 2.09351 0.00009 0.00000 0.00150 0.00149 2.09500 D75 -2.01853 0.00000 0.00000 -0.00125 -0.00125 -2.01978 D76 -0.00023 0.00000 0.00000 -0.00129 -0.00129 -0.00152 D77 0.08389 -0.00011 0.00000 -0.06794 -0.06793 0.01597 D78 2.16563 -0.00022 0.00000 -0.06509 -0.06518 2.10045 D79 -2.00275 -0.00017 0.00000 -0.06527 -0.06517 -2.06792 D80 -0.08384 0.00011 0.00000 0.06729 0.06728 -0.01656 D81 -2.16558 0.00022 0.00000 0.06445 0.06454 -2.10104 D82 2.00281 0.00017 0.00000 0.06445 0.06435 2.06717 Item Value Threshold Converged? Maximum Force 0.000825 0.000450 NO RMS Force 0.000230 0.000300 YES Maximum Displacement 0.175499 0.001800 NO RMS Displacement 0.023361 0.001200 NO Predicted change in Energy=-9.171934D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.728741 0.706518 1.517303 2 6 0 -1.080053 1.366744 0.353775 3 6 0 -1.077927 -1.366314 0.354533 4 6 0 -0.727783 -0.704901 1.517875 5 1 0 -0.244156 1.247308 2.326797 6 1 0 -0.242463 -1.244425 2.327763 7 6 0 0.708366 0.690917 -0.942528 8 1 0 0.351218 1.342224 -1.727618 9 6 0 0.707947 -0.691189 -0.941922 10 1 0 0.351445 -1.342403 -1.727441 11 1 0 -0.940341 -2.445011 0.298434 12 1 0 -0.943338 2.445493 0.296650 13 6 0 -2.114232 -0.779962 -0.582444 14 1 0 -1.973706 -1.174227 -1.597937 15 1 0 -3.102620 -1.140163 -0.265238 16 6 0 -2.114667 0.778342 -0.583669 17 1 0 -1.972983 1.171158 -1.599574 18 1 0 -3.103773 1.138432 -0.268520 19 8 0 1.815075 1.149502 -0.238808 20 8 0 1.815388 -1.149527 -0.238717 21 6 0 2.516839 0.000019 0.223466 22 1 0 3.539834 0.000127 -0.183120 23 1 0 2.546089 0.000200 1.320259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383155 0.000000 3 C 2.402207 2.733059 0.000000 4 C 1.411420 2.402278 1.383269 0.000000 5 H 1.087455 2.146115 3.378760 2.167804 0.000000 6 H 2.167831 3.378815 2.146274 1.087446 2.491734 7 C 2.848910 2.309889 3.017517 3.172447 3.450415 8 H 3.478497 2.526130 3.703240 3.985999 4.098995 9 C 3.172608 3.018420 2.307799 2.848177 3.917754 10 H 3.986633 3.704069 2.525528 3.478968 4.847493 11 H 3.385639 3.814716 1.088882 2.135462 4.269913 12 H 2.135434 1.088877 3.814621 3.385681 2.458862 13 C 2.922011 2.560153 1.515144 2.517780 4.008827 14 H 3.846019 3.326309 2.156724 3.388345 4.925314 15 H 3.496138 3.280021 2.129470 3.001466 4.537564 16 C 2.517942 1.515073 2.560195 2.922319 3.491355 17 H 3.388060 2.156652 3.325421 3.845597 4.290808 18 H 3.002746 2.129511 3.281158 3.497772 3.863280 19 O 3.122685 2.963126 3.879542 3.604286 3.291251 20 O 3.605704 3.881526 2.961455 3.122664 4.070430 21 C 3.564681 3.850007 3.847907 3.563704 3.688201 22 H 4.648781 4.847603 4.845612 4.647904 4.708899 23 H 3.355924 3.993801 3.991677 3.354767 3.217743 6 7 8 9 10 6 H 0.000000 7 C 3.917197 0.000000 8 H 4.846579 1.080797 0.000000 9 C 3.449666 1.382106 2.208923 0.000000 10 H 4.099635 2.208590 2.684628 1.080839 0.000000 11 H 2.458987 3.753967 4.485104 2.707624 2.643601 12 H 4.269911 2.709654 2.643999 3.754939 4.485706 13 C 3.491210 3.203156 3.448701 2.846366 2.776134 14 H 4.291067 3.331942 3.428501 2.802668 2.334820 15 H 3.861997 4.281961 4.497755 3.896140 3.756263 16 C 4.009136 2.847093 2.776179 3.202345 3.447823 17 H 4.924806 2.802137 2.334002 3.329898 3.425975 18 H 4.539359 3.897045 3.755989 4.281377 4.496835 19 O 4.068370 1.389362 2.096801 2.260142 3.250820 20 O 3.290985 2.260106 3.251068 1.389603 2.096814 21 C 3.686524 2.259969 3.209075 2.260086 3.208904 22 H 4.707358 3.011827 3.788664 3.012189 3.788553 23 H 3.215616 2.995751 3.988489 2.995705 3.988423 11 12 13 14 15 11 H 0.000000 12 H 4.890505 0.000000 13 C 2.219539 3.542225 0.000000 14 H 2.505785 4.213489 1.098371 0.000000 15 H 2.587625 4.223168 1.098761 1.746911 0.000000 16 C 3.542195 2.219542 1.558304 2.204798 2.181309 17 H 4.212536 2.505946 2.204852 2.345386 2.898058 18 H 4.224089 2.587529 2.181278 2.897032 2.278597 19 O 4.560863 3.094373 4.390942 4.647775 5.424665 20 O 3.092063 4.563041 3.961898 4.025584 4.918089 21 C 4.235078 4.237749 4.764943 4.986117 5.754752 22 H 5.126653 5.129212 5.721579 5.812051 6.740119 23 H 4.379313 4.382161 5.093872 5.506696 5.976801 16 17 18 19 20 16 C 0.000000 17 H 1.098382 0.000000 18 H 1.098778 1.746844 0.000000 19 O 3.962267 4.025113 4.918950 0.000000 20 O 4.391014 4.646424 5.425291 2.299028 0.000000 21 C 4.765302 4.985333 5.755807 1.423897 1.423763 22 H 5.721839 5.811093 6.740960 2.073393 2.073285 23 H 5.094418 5.506231 5.978355 2.070258 2.070314 21 22 23 21 C 0.000000 22 H 1.100832 0.000000 23 H 1.097183 1.802131 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.794826 -0.706921 1.471684 2 6 0 1.092848 -1.366727 0.293144 3 6 0 1.090460 1.366331 0.294899 4 6 0 0.793740 0.704498 1.472764 5 1 0 0.347674 -1.248034 2.302232 6 1 0 0.345755 1.243699 2.304094 7 6 0 -0.752833 -0.690702 -0.920131 8 1 0 -0.431744 -1.341711 -1.720887 9 6 0 -0.752538 0.691403 -0.919090 10 1 0 -0.432256 1.342917 -1.719817 11 1 0 0.950344 2.445029 0.245479 12 1 0 0.953790 -2.445474 0.241951 13 6 0 2.083076 0.780411 -0.688501 14 1 0 1.896399 1.174988 -1.696410 15 1 0 3.084848 1.140632 -0.416525 16 6 0 2.083625 -0.777892 -0.690258 17 1 0 1.895858 -1.170397 -1.698784 18 1 0 3.086098 -1.137962 -0.420606 19 8 0 -1.826290 -1.149652 -0.166884 20 8 0 -1.826850 1.149376 -0.166022 21 6 0 -2.506396 -0.000406 0.327253 22 1 0 -3.546848 -0.000510 -0.032315 23 1 0 -2.485658 -0.000946 1.424240 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9294178 1.0024481 0.9345759 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 648.8912367330 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: "\\icnas1.cc.ic.ac.uk\em2015\Desktop\computational\EX2ENDO1-1-1-PM6-B3L.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000380 -0.001944 -0.000139 Ang= -0.23 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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) = -500.490315690 A.U. after 13 cycles NFock= 13 Conv=0.37D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000093412 0.000063774 -0.000067605 2 6 -0.000007322 0.000019096 0.000044688 3 6 -0.000051334 -0.000011559 0.000083306 4 6 -0.000092884 -0.000074701 -0.000099816 5 1 -0.000011122 0.000021005 -0.000017187 6 1 -0.000007055 -0.000020801 -0.000017601 7 6 0.000011736 -0.000162461 -0.000055239 8 1 -0.000031480 0.000083271 0.000096416 9 6 0.000097163 0.000160168 -0.000107123 10 1 -0.000045171 -0.000086562 0.000111196 11 1 0.000009550 0.000013293 -0.000041824 12 1 -0.000004375 -0.000010083 -0.000033035 13 6 0.000082464 0.000083955 -0.000032777 14 1 -0.000025630 0.000018490 0.000018717 15 1 0.000037618 0.000014372 0.000024517 16 6 0.000048547 -0.000084437 -0.000030959 17 1 -0.000023992 -0.000017511 0.000018150 18 1 0.000039284 -0.000014595 0.000021529 19 8 -0.000042029 -0.000165920 0.000195800 20 8 -0.000097184 0.000157301 0.000197957 21 6 -0.000026899 0.000012889 0.000336597 22 1 -0.000006366 0.000001447 -0.000182998 23 1 0.000239893 -0.000000430 -0.000462707 ------------------------------------------------------------------- Cartesian Forces: Max 0.000462707 RMS 0.000105402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000447195 RMS 0.000079629 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 --- -0.03860 0.00016 0.00072 0.00185 0.00395 Eigenvalues --- 0.01339 0.01441 0.01493 0.01600 0.02304 Eigenvalues --- 0.02363 0.02525 0.02830 0.03247 0.03459 Eigenvalues --- 0.03604 0.04083 0.04376 0.04643 0.05180 Eigenvalues --- 0.05193 0.05487 0.07181 0.07209 0.07496 Eigenvalues --- 0.07547 0.07928 0.08517 0.09201 0.09496 Eigenvalues --- 0.09506 0.10038 0.10645 0.10972 0.11808 Eigenvalues --- 0.11872 0.12686 0.14556 0.18659 0.19011 Eigenvalues --- 0.23520 0.25489 0.25864 0.26114 0.28663 Eigenvalues --- 0.29793 0.29963 0.30433 0.31526 0.31922 Eigenvalues --- 0.32050 0.32746 0.33986 0.35284 0.35291 Eigenvalues --- 0.35987 0.36079 0.37484 0.38800 0.39119 Eigenvalues --- 0.41509 0.41718 0.43819 Eigenvectors required to have negative eigenvalues: R8 R4 D58 D60 D63 1 -0.56066 -0.56045 -0.17490 0.17471 0.15434 D67 R13 D3 D33 D46 1 -0.15431 0.12462 0.11788 -0.11785 0.11207 RFO step: Lambda0=5.629457044D-08 Lambda=-2.24699172D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04871605 RMS(Int)= 0.00265620 Iteration 2 RMS(Cart)= 0.00320740 RMS(Int)= 0.00075959 Iteration 3 RMS(Cart)= 0.00000309 RMS(Int)= 0.00075958 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00075958 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61378 -0.00012 0.00000 0.00134 0.00123 2.61501 R2 2.66720 0.00006 0.00000 0.00003 -0.00019 2.66700 R3 2.05499 -0.00001 0.00000 -0.00051 -0.00051 2.05448 R4 4.36506 0.00000 0.00000 -0.02727 -0.02732 4.33774 R5 2.05768 -0.00001 0.00000 0.00021 0.00021 2.05789 R6 2.86307 -0.00005 0.00000 0.00077 0.00095 2.86402 R7 2.61400 -0.00014 0.00000 -0.00145 -0.00155 2.61245 R8 4.36111 0.00001 0.00000 0.02309 0.02302 4.38412 R9 2.05769 -0.00001 0.00000 0.00007 0.00007 2.05775 R10 2.86321 -0.00006 0.00000 -0.00107 -0.00090 2.86230 R11 2.05498 -0.00001 0.00000 -0.00029 -0.00029 2.05468 R12 2.04241 -0.00001 0.00000 0.00121 0.00121 2.04362 R13 2.61180 -0.00006 0.00000 0.00002 -0.00002 2.61178 R14 2.62551 0.00007 0.00000 0.00295 0.00312 2.62864 R15 2.04249 -0.00002 0.00000 0.00016 0.00016 2.04265 R16 2.62597 0.00004 0.00000 -0.00303 -0.00309 2.62288 R17 2.07562 -0.00002 0.00000 0.00025 0.00025 2.07587 R18 2.07636 -0.00003 0.00000 0.00003 0.00003 2.07638 R19 2.94477 -0.00012 0.00000 -0.00104 -0.00060 2.94417 R20 2.07564 -0.00002 0.00000 0.00003 0.00003 2.07567 R21 2.07639 -0.00004 0.00000 -0.00039 -0.00039 2.07600 R22 2.69077 -0.00012 0.00000 -0.00514 -0.00520 2.68557 R23 2.69052 -0.00010 0.00000 -0.00174 -0.00196 2.68857 R24 2.08027 0.00006 0.00000 0.00498 0.00498 2.08525 R25 2.07337 -0.00045 0.00000 -0.00323 -0.00323 2.07014 A1 2.06900 0.00000 0.00000 -0.00165 -0.00153 2.06747 A2 2.09671 -0.00003 0.00000 0.00117 0.00112 2.09782 A3 2.09058 0.00003 0.00000 0.00094 0.00086 2.09145 A4 1.70699 0.00009 0.00000 0.00166 0.00185 1.70884 A5 2.07731 0.00002 0.00000 -0.00126 -0.00143 2.07589 A6 2.10431 -0.00002 0.00000 -0.00171 -0.00180 2.10251 A7 1.73473 0.00000 0.00000 0.00239 0.00244 1.73717 A8 1.63870 -0.00009 0.00000 0.00764 0.00740 1.64610 A9 2.02421 0.00000 0.00000 -0.00186 -0.00167 2.02254 A10 1.70792 0.00009 0.00000 -0.01008 -0.00989 1.69803 A11 2.07719 0.00002 0.00000 0.00045 0.00028 2.07747 A12 2.10386 -0.00002 0.00000 0.00396 0.00385 2.10772 A13 1.73461 -0.00001 0.00000 0.00313 0.00318 1.73779 A14 1.63952 -0.00009 0.00000 -0.00254 -0.00279 1.63673 A15 2.02410 0.00000 0.00000 -0.00029 -0.00007 2.02403 A16 2.06876 0.00000 0.00000 0.00139 0.00151 2.07027 A17 2.09064 0.00002 0.00000 0.00020 0.00011 2.09075 A18 2.09681 -0.00003 0.00000 -0.00013 -0.00019 2.09662 A19 1.54628 -0.00015 0.00000 0.00752 0.00738 1.55366 A20 1.86722 0.00000 0.00000 0.00632 0.00631 1.87352 A21 1.80895 0.00021 0.00000 -0.00847 -0.00761 1.80134 A22 2.21785 0.00010 0.00000 -0.00381 -0.00350 2.21435 A23 2.01777 -0.00005 0.00000 0.00308 0.00377 2.02154 A24 1.90719 -0.00007 0.00000 -0.00283 -0.00411 1.90308 A25 1.86818 0.00000 0.00000 -0.00617 -0.00612 1.86206 A26 1.54757 -0.00015 0.00000 -0.00897 -0.00909 1.53848 A27 1.80898 0.00020 0.00000 -0.00962 -0.00882 1.80016 A28 2.21716 0.00010 0.00000 0.00510 0.00536 2.22253 A29 1.90690 -0.00006 0.00000 0.00114 -0.00034 1.90656 A30 2.01741 -0.00005 0.00000 0.00783 0.00847 2.02588 A31 1.92338 0.00002 0.00000 -0.00067 -0.00064 1.92274 A32 1.88584 -0.00003 0.00000 0.00107 0.00110 1.88695 A33 1.96890 0.00002 0.00000 0.00023 0.00011 1.96901 A34 1.83830 0.00001 0.00000 -0.00094 -0.00095 1.83735 A35 1.93720 -0.00001 0.00000 -0.00007 0.00000 1.93721 A36 1.90477 -0.00001 0.00000 0.00035 0.00035 1.90512 A37 1.96892 0.00001 0.00000 -0.00001 -0.00010 1.96882 A38 1.92336 0.00002 0.00000 -0.00046 -0.00043 1.92293 A39 1.88597 -0.00002 0.00000 -0.00046 -0.00044 1.88553 A40 1.93727 -0.00001 0.00000 -0.00084 -0.00078 1.93649 A41 1.90471 0.00000 0.00000 0.00114 0.00113 1.90584 A42 1.83817 0.00001 0.00000 0.00072 0.00071 1.83888 A43 1.86561 0.00011 0.00000 0.00237 -0.00260 1.86301 A44 1.86565 0.00012 0.00000 0.00179 -0.00369 1.86196 A45 1.87926 -0.00010 0.00000 0.00085 -0.00327 1.87599 A46 1.91560 -0.00001 0.00000 0.00283 0.00379 1.91939 A47 1.91510 0.00008 0.00000 -0.00066 0.00043 1.91553 A48 1.91561 -0.00001 0.00000 0.00272 0.00368 1.91929 A49 1.91535 0.00009 0.00000 -0.00393 -0.00284 1.91251 A50 1.92244 -0.00004 0.00000 -0.00175 -0.00181 1.92063 D1 -1.14717 0.00006 0.00000 -0.00422 -0.00401 -1.15118 D2 -2.98556 0.00000 0.00000 -0.00769 -0.00760 -2.99316 D3 0.58481 0.00000 0.00000 0.00547 0.00548 0.59029 D4 1.74685 0.00005 0.00000 -0.00200 -0.00187 1.74498 D5 -0.09154 -0.00001 0.00000 -0.00547 -0.00546 -0.09700 D6 -2.80435 -0.00001 0.00000 0.00769 0.00762 -2.79673 D7 0.00030 0.00000 0.00000 -0.00437 -0.00437 -0.00408 D8 2.89489 -0.00002 0.00000 0.00219 0.00212 2.89700 D9 -2.89462 0.00001 0.00000 -0.00662 -0.00655 -2.90116 D10 -0.00003 0.00000 0.00000 -0.00005 -0.00006 -0.00008 D11 -3.04648 0.00001 0.00000 -0.00412 -0.00400 -3.05049 D12 0.99330 -0.00004 0.00000 -0.00419 -0.00444 0.98886 D13 -1.02123 -0.00006 0.00000 0.00022 0.00106 -1.02017 D14 -0.93001 0.00005 0.00000 -0.00436 -0.00435 -0.93436 D15 3.10977 0.00000 0.00000 -0.00442 -0.00478 3.10499 D16 1.09524 -0.00002 0.00000 -0.00001 0.00072 1.09596 D17 1.11457 0.00004 0.00000 -0.00420 -0.00400 1.11058 D18 -1.12883 -0.00001 0.00000 -0.00426 -0.00444 -1.13327 D19 3.13983 -0.00003 0.00000 0.00015 0.00106 3.14089 D20 -0.55338 -0.00001 0.00000 -0.01259 -0.01255 -0.56592 D21 -2.72940 -0.00001 0.00000 -0.01112 -0.01112 -2.74052 D22 1.55388 -0.00002 0.00000 -0.01148 -0.01149 1.54239 D23 1.21696 0.00004 0.00000 -0.00625 -0.00616 1.21081 D24 -0.95906 0.00003 0.00000 -0.00478 -0.00473 -0.96379 D25 -2.95896 0.00003 0.00000 -0.00514 -0.00510 -2.96406 D26 3.00456 -0.00001 0.00000 0.00004 0.00009 3.00465 D27 0.82854 -0.00001 0.00000 0.00151 0.00152 0.83006 D28 -1.17137 -0.00002 0.00000 0.00115 0.00115 -1.17022 D29 1.14745 -0.00006 0.00000 0.00127 0.00103 1.14848 D30 -1.74624 -0.00005 0.00000 -0.00537 -0.00553 -1.75177 D31 2.98623 0.00000 0.00000 -0.00109 -0.00118 2.98505 D32 0.09254 0.00001 0.00000 -0.00772 -0.00774 0.08480 D33 -0.58596 0.00000 0.00000 0.00960 0.00960 -0.57636 D34 2.80353 0.00001 0.00000 0.00297 0.00304 2.80657 D35 -0.99223 0.00004 0.00000 -0.00827 -0.00801 -1.00024 D36 3.04760 -0.00001 0.00000 -0.00904 -0.00914 3.03846 D37 1.02238 0.00006 0.00000 -0.01391 -0.01482 1.00756 D38 -3.10879 0.00000 0.00000 -0.00676 -0.00639 -3.11518 D39 0.93104 -0.00005 0.00000 -0.00753 -0.00752 0.92352 D40 -1.09418 0.00002 0.00000 -0.01241 -0.01320 -1.10739 D41 1.12976 0.00001 0.00000 -0.00641 -0.00621 1.12354 D42 -1.11360 -0.00004 0.00000 -0.00718 -0.00734 -1.12094 D43 -3.13882 0.00004 0.00000 -0.01206 -0.01303 3.13134 D44 2.73169 0.00001 0.00000 -0.01675 -0.01677 2.71492 D45 -1.55149 0.00002 0.00000 -0.01763 -0.01763 -1.56912 D46 0.55575 0.00000 0.00000 -0.01631 -0.01637 0.53938 D47 0.95984 -0.00003 0.00000 -0.00407 -0.00411 0.95572 D48 2.95984 -0.00003 0.00000 -0.00495 -0.00497 2.95487 D49 -1.21610 -0.00004 0.00000 -0.00364 -0.00371 -1.21982 D50 -0.82802 0.00002 0.00000 -0.00624 -0.00625 -0.83427 D51 1.17199 0.00002 0.00000 -0.00712 -0.00711 1.16487 D52 -3.00396 0.00001 0.00000 -0.00580 -0.00585 -3.00982 D53 -0.00062 0.00000 0.00000 0.00727 0.00726 0.00664 D54 1.77235 -0.00016 0.00000 -0.00748 -0.00753 1.76482 D55 -1.94878 -0.00020 0.00000 0.02094 0.02062 -1.92816 D56 -1.77139 0.00015 0.00000 -0.00627 -0.00622 -1.77761 D57 0.00158 -0.00001 0.00000 -0.02102 -0.02100 -0.01942 D58 2.56363 -0.00005 0.00000 0.00740 0.00714 2.57077 D59 1.94715 0.00021 0.00000 -0.00071 -0.00036 1.94679 D60 -2.56306 0.00005 0.00000 -0.01546 -0.01515 -2.57820 D61 -0.00100 0.00001 0.00000 0.01296 0.01300 0.01199 D62 1.97657 0.00014 0.00000 0.09780 0.09756 2.07413 D63 -2.64731 0.00007 0.00000 0.10304 0.10323 -2.54408 D64 -0.00937 0.00007 0.00000 0.09593 0.09579 0.08642 D65 -1.97597 -0.00015 0.00000 -0.10517 -0.10483 -2.08081 D66 0.01096 -0.00008 0.00000 -0.11643 -0.11620 -0.10524 D67 2.64652 -0.00006 0.00000 -0.09231 -0.09233 2.55419 D68 -0.00139 0.00000 0.00000 0.01679 0.01678 0.01539 D69 2.16701 0.00003 0.00000 0.01552 0.01553 2.18255 D70 -2.09791 0.00002 0.00000 0.01659 0.01662 -2.08129 D71 -2.16977 -0.00002 0.00000 0.01756 0.01754 -2.15223 D72 -0.00136 0.00000 0.00000 0.01629 0.01629 0.01493 D73 2.01690 0.00000 0.00000 0.01736 0.01738 2.03428 D74 2.09500 -0.00002 0.00000 0.01852 0.01849 2.11349 D75 -2.01978 0.00000 0.00000 0.01725 0.01724 -2.00254 D76 -0.00152 0.00000 0.00000 0.01833 0.01833 0.01681 D77 0.01597 -0.00012 0.00000 -0.16602 -0.16585 -0.14988 D78 2.10045 -0.00020 0.00000 -0.16063 -0.16120 1.93925 D79 -2.06792 -0.00021 0.00000 -0.16142 -0.16075 -2.22867 D80 -0.01656 0.00012 0.00000 0.17371 0.17354 0.15698 D81 -2.10104 0.00020 0.00000 0.16825 0.16882 -1.93221 D82 2.06717 0.00021 0.00000 0.17119 0.17054 2.23771 Item Value Threshold Converged? Maximum Force 0.000447 0.000450 YES RMS Force 0.000080 0.000300 YES Maximum Displacement 0.367631 0.001800 NO RMS Displacement 0.048550 0.001200 NO Predicted change in Energy=-1.392518D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.760259 0.703365 1.525278 2 6 0 -1.089246 1.363173 0.354238 3 6 0 -1.105650 -1.369620 0.361059 4 6 0 -0.766703 -0.707937 1.526584 5 1 0 -0.288434 1.242786 2.342819 6 1 0 -0.299513 -1.249527 2.345494 7 6 0 0.709019 0.689938 -0.903543 8 1 0 0.369450 1.336384 -1.701229 9 6 0 0.717909 -0.692130 -0.903038 10 1 0 0.373633 -1.350294 -1.688335 11 1 0 -0.971653 -2.448961 0.308081 12 1 0 -0.952596 2.442250 0.301155 13 6 0 -2.117490 -0.778999 -0.598920 14 1 0 -1.951112 -1.169572 -1.612073 15 1 0 -3.114111 -1.140035 -0.309596 16 6 0 -2.116906 0.778982 -0.594233 17 1 0 -1.965332 1.174756 -1.607575 18 1 0 -3.107801 1.139655 -0.286166 19 8 0 1.798813 1.150976 -0.172301 20 8 0 1.801032 -1.142223 -0.160936 21 6 0 2.560660 0.007870 0.191779 22 1 0 3.521074 0.006301 -0.351585 23 1 0 2.740631 0.011723 1.272359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383804 0.000000 3 C 2.402492 2.732851 0.000000 4 C 1.411317 2.401651 1.382447 0.000000 5 H 1.087183 2.147149 3.379331 2.168018 0.000000 6 H 2.167678 3.378607 2.145289 1.087290 2.492339 7 C 2.838685 2.295434 3.022254 3.168175 3.440846 8 H 3.476679 2.520606 3.708289 3.986084 4.098280 9 C 3.166876 3.011781 2.319979 2.847347 3.910526 10 H 3.978761 3.697976 2.527581 3.471123 4.838657 11 H 3.385767 3.814227 1.088917 2.134929 4.270356 12 H 2.135226 1.088989 3.815411 3.385249 2.459313 13 C 2.924328 2.560214 1.514666 2.519413 4.010846 14 H 3.843045 3.320240 2.155939 3.386310 4.921904 15 H 3.507920 3.287370 2.129883 3.011410 4.549460 16 C 2.517645 1.515573 2.559631 2.920932 3.490659 17 H 3.389569 2.156789 3.329928 3.847622 4.292113 18 H 2.997104 2.129470 3.274747 3.490043 3.856297 19 O 3.103382 2.943324 3.882497 3.594947 3.269688 20 O 3.579067 3.859550 2.961923 3.103158 4.040164 21 C 3.645604 3.896800 3.920199 3.655876 3.777476 22 H 4.726343 4.857401 4.879303 4.735260 4.827117 23 H 3.577509 4.163812 4.187178 3.589420 3.440441 6 7 8 9 10 6 H 0.000000 7 C 3.915981 0.000000 8 H 4.848754 1.081435 0.000000 9 C 3.449464 1.382097 2.207578 0.000000 10 H 4.090851 2.211545 2.686712 1.080925 0.000000 11 H 2.457940 3.761035 4.490514 2.721743 2.646231 12 H 4.270253 2.698678 2.642024 3.750334 4.483341 13 C 3.492279 3.199958 3.445984 2.852985 2.778291 14 H 4.289115 3.322061 3.416544 2.802563 2.333006 15 H 3.870847 4.279941 4.494940 3.903482 3.756260 16 C 4.007464 2.844197 2.778148 3.208693 3.454514 17 H 4.927358 2.807644 2.342243 3.343863 3.442842 18 H 4.529934 3.892495 3.759306 4.286260 4.504032 19 O 4.062595 1.391015 2.101208 2.258179 3.253591 20 O 3.272002 2.258489 3.250449 1.387968 2.100884 21 C 3.794750 2.256882 3.185879 2.254851 3.187872 22 H 4.842337 2.946128 3.677416 2.941027 3.678809 23 H 3.461914 3.053191 4.027338 3.052731 4.027839 11 12 13 14 15 11 H 0.000000 12 H 4.891253 0.000000 13 C 2.219092 3.541688 0.000000 14 H 2.506625 4.207462 1.098503 0.000000 15 H 2.585525 4.228230 1.098775 1.746391 0.000000 16 C 3.541948 2.218963 1.557988 2.204620 2.181298 17 H 4.217637 2.505080 2.204018 2.344376 2.891833 18 H 4.218344 2.585848 2.181688 2.903186 2.279819 19 O 4.567909 3.076005 4.386826 4.638947 5.422583 20 O 3.100858 4.543616 3.959619 4.023075 4.917391 21 C 4.304274 4.275644 4.809309 4.999633 5.811375 22 H 5.162176 5.135528 5.698358 5.737275 6.733612 23 H 4.556956 4.526658 5.265764 5.632749 6.173097 16 17 18 19 20 16 C 0.000000 17 H 1.098396 0.000000 18 H 1.098573 1.747166 0.000000 19 O 3.955915 4.028569 4.907948 0.000000 20 O 4.385090 4.652597 5.414729 2.293228 0.000000 21 C 4.805419 5.008383 5.800070 1.421145 1.422729 22 H 5.695852 5.748343 6.725381 2.075718 2.077017 23 H 5.260088 5.638507 6.156735 2.066872 2.066101 21 22 23 21 C 0.000000 22 H 1.103469 0.000000 23 H 1.095472 1.801754 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.806688 -0.692541 1.475986 2 6 0 1.087915 -1.364190 0.299247 3 6 0 1.114843 1.368464 0.280468 4 6 0 0.818484 0.718677 1.464151 5 1 0 0.364628 -1.222653 2.315945 6 1 0 0.385172 1.269517 2.295425 7 6 0 -0.754846 -0.694900 -0.894612 8 1 0 -0.448637 -1.349875 -1.698816 9 6 0 -0.758514 0.687142 -0.906391 10 1 0 -0.442220 1.336805 -1.710316 11 1 0 0.982967 2.447827 0.222819 12 1 0 0.945269 -2.443129 0.261314 13 6 0 2.086790 0.765091 -0.712242 14 1 0 1.883042 1.147227 -1.721780 15 1 0 3.095150 1.124615 -0.464733 16 6 0 2.080529 -0.792770 -0.693304 17 1 0 1.888611 -1.197005 -1.696416 18 1 0 3.081175 -1.154727 -0.420253 19 8 0 -1.817438 -1.144869 -0.117857 20 8 0 -1.810597 1.148329 -0.127365 21 6 0 -2.560417 0.004581 0.264767 22 1 0 -3.541004 0.005214 -0.241288 23 1 0 -2.698713 0.011176 1.351454 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9422664 0.9968790 0.9275268 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 648.5595847971 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: "\\icnas1.cc.ic.ac.uk\em2015\Desktop\computational\EX2ENDO1-1-1-PM6-B3L.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 0.004545 -0.000656 0.001716 Ang= 0.56 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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) = -500.490482893 A.U. after 13 cycles NFock= 13 Conv=0.40D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000075797 0.000257394 -0.000342821 2 6 -0.000321722 -0.000005004 0.000432592 3 6 0.000222714 -0.000102836 -0.000006179 4 6 -0.000140585 -0.000136892 0.000054997 5 1 0.000180176 -0.000002179 -0.000070185 6 1 0.000127930 -0.000005516 -0.000064583 7 6 0.000370068 0.000056180 -0.001052922 8 1 -0.000314773 0.000047121 0.000204082 9 6 -0.000876547 -0.000019403 -0.000490347 10 1 -0.000147135 0.000004212 0.000032796 11 1 -0.000036086 0.000002005 0.000005467 12 1 0.000152608 -0.000041656 -0.000108261 13 6 0.000083623 0.000124911 -0.000096420 14 1 -0.000001787 0.000011343 0.000016160 15 1 0.000019252 -0.000013733 0.000052435 16 6 0.000495719 -0.000101049 -0.000105704 17 1 -0.000023338 -0.000023456 0.000019767 18 1 -0.000002085 0.000013129 0.000081436 19 8 -0.000025297 0.000751580 0.000924678 20 8 0.000875332 -0.000582401 0.000898139 21 6 0.000004434 -0.000225014 0.000236795 22 1 -0.000328750 -0.000045247 -0.000418234 23 1 -0.000237952 0.000036510 -0.000203688 ------------------------------------------------------------------- Cartesian Forces: Max 0.001052922 RMS 0.000323844 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000874952 RMS 0.000151835 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 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.03860 -0.00008 0.00042 0.00196 0.00396 Eigenvalues --- 0.01339 0.01441 0.01493 0.01601 0.02304 Eigenvalues --- 0.02362 0.02525 0.02830 0.03247 0.03458 Eigenvalues --- 0.03604 0.04083 0.04376 0.04643 0.05179 Eigenvalues --- 0.05192 0.05486 0.07181 0.07210 0.07495 Eigenvalues --- 0.07548 0.07926 0.08517 0.09200 0.09478 Eigenvalues --- 0.09493 0.10020 0.10645 0.10966 0.11810 Eigenvalues --- 0.11876 0.12663 0.14554 0.18642 0.19003 Eigenvalues --- 0.23352 0.25487 0.25862 0.25944 0.28663 Eigenvalues --- 0.29554 0.29910 0.30432 0.31524 0.31921 Eigenvalues --- 0.31994 0.32745 0.33985 0.35283 0.35290 Eigenvalues --- 0.35987 0.36079 0.37373 0.38799 0.39103 Eigenvalues --- 0.41505 0.41646 0.43817 Eigenvectors required to have negative eigenvalues: R4 R8 D60 D58 D63 1 0.56073 0.56039 -0.17535 0.17495 -0.15430 D67 R13 D33 D3 D46 1 0.15342 -0.12433 0.11806 -0.11775 -0.11230 RFO step: Lambda0=8.352122379D-09 Lambda=-4.55760254D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06615413 RMS(Int)= 0.02351585 Iteration 2 RMS(Cart)= 0.03161426 RMS(Int)= 0.00323423 Iteration 3 RMS(Cart)= 0.00137132 RMS(Int)= 0.00299961 Iteration 4 RMS(Cart)= 0.00000125 RMS(Int)= 0.00299961 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00299961 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61501 -0.00030 0.00000 -0.01028 -0.01037 2.60464 R2 2.66700 0.00022 0.00000 -0.00043 -0.00068 2.66632 R3 2.05448 0.00002 0.00000 0.00004 0.00004 2.05452 R4 4.33774 -0.00032 0.00000 0.14138 0.14078 4.47853 R5 2.05789 -0.00002 0.00000 -0.00046 -0.00046 2.05743 R6 2.86402 -0.00022 0.00000 -0.00690 -0.00638 2.85764 R7 2.61245 -0.00003 0.00000 0.00831 0.00817 2.62062 R8 4.38412 -0.00036 0.00000 -0.17701 -0.17713 4.20699 R9 2.05775 -0.00001 0.00000 0.00067 0.00067 2.05843 R10 2.86230 -0.00005 0.00000 0.00536 0.00600 2.86830 R11 2.05468 0.00001 0.00000 -0.00144 -0.00144 2.05324 R12 2.04362 -0.00003 0.00000 -0.00228 -0.00228 2.04133 R13 2.61178 0.00031 0.00000 0.00192 0.00165 2.61344 R14 2.62864 0.00036 0.00000 -0.01346 -0.01446 2.61418 R15 2.04265 0.00002 0.00000 0.00445 0.00445 2.04710 R16 2.62288 0.00087 0.00000 0.02777 0.02946 2.65234 R17 2.07587 -0.00001 0.00000 -0.00029 -0.00029 2.07558 R18 2.07638 0.00000 0.00000 -0.00134 -0.00134 2.07504 R19 2.94417 -0.00001 0.00000 -0.00046 0.00101 2.94519 R20 2.07567 -0.00002 0.00000 0.00058 0.00058 2.07625 R21 2.07600 0.00003 0.00000 0.00155 0.00155 2.07755 R22 2.68557 0.00022 0.00000 0.00679 0.00489 2.69046 R23 2.68857 -0.00010 0.00000 -0.01647 -0.01618 2.67239 R24 2.08525 -0.00008 0.00000 0.00794 0.00794 2.09319 R25 2.07014 -0.00023 0.00000 -0.00637 -0.00637 2.06378 A1 2.06747 0.00006 0.00000 0.00939 0.00987 2.07733 A2 2.09782 -0.00005 0.00000 -0.00366 -0.00393 2.09389 A3 2.09145 -0.00001 0.00000 -0.00285 -0.00318 2.08826 A4 1.70884 -0.00002 0.00000 -0.04669 -0.04583 1.66301 A5 2.07589 0.00001 0.00000 0.00548 0.00418 2.08007 A6 2.10251 0.00002 0.00000 0.01898 0.01708 2.11959 A7 1.73717 -0.00006 0.00000 -0.00023 0.00016 1.73733 A8 1.64610 -0.00008 0.00000 -0.02307 -0.02372 1.62238 A9 2.02254 0.00004 0.00000 0.00606 0.00633 2.02887 A10 1.69803 -0.00004 0.00000 0.02598 0.02680 1.72483 A11 2.07747 0.00002 0.00000 -0.00630 -0.00715 2.07032 A12 2.10772 -0.00004 0.00000 -0.01251 -0.01420 2.09352 A13 1.73779 0.00003 0.00000 0.00095 0.00118 1.73897 A14 1.63673 -0.00006 0.00000 0.03419 0.03364 1.67037 A15 2.02403 0.00004 0.00000 -0.00624 -0.00596 2.01807 A16 2.07027 -0.00003 0.00000 -0.00954 -0.00916 2.06111 A17 2.09075 0.00004 0.00000 0.00214 0.00184 2.09259 A18 2.09662 -0.00003 0.00000 0.00342 0.00316 2.09978 A19 1.55366 -0.00004 0.00000 -0.05316 -0.05197 1.50169 A20 1.87352 -0.00003 0.00000 -0.03910 -0.03886 1.83467 A21 1.80134 -0.00032 0.00000 -0.03588 -0.03280 1.76854 A22 2.21435 0.00003 0.00000 0.03351 0.03130 2.24565 A23 2.02154 0.00004 0.00000 0.03232 0.03211 2.05365 A24 1.90308 0.00013 0.00000 0.00823 0.00014 1.90322 A25 1.86206 0.00003 0.00000 0.04103 0.04040 1.90246 A26 1.53848 0.00002 0.00000 0.05019 0.05060 1.58908 A27 1.80016 -0.00017 0.00000 -0.02019 -0.01580 1.78436 A28 2.22253 -0.00003 0.00000 -0.02342 -0.02468 2.19784 A29 1.90656 0.00002 0.00000 -0.01862 -0.02349 1.88307 A30 2.02588 0.00007 0.00000 0.00146 0.00267 2.02855 A31 1.92274 0.00001 0.00000 -0.00155 -0.00127 1.92147 A32 1.88695 -0.00002 0.00000 -0.00277 -0.00256 1.88439 A33 1.96901 -0.00001 0.00000 -0.00091 -0.00172 1.96729 A34 1.83735 0.00001 0.00000 0.00473 0.00461 1.84196 A35 1.93721 0.00001 0.00000 -0.00243 -0.00213 1.93508 A36 1.90512 0.00000 0.00000 0.00338 0.00355 1.90867 A37 1.96882 0.00010 0.00000 0.00128 0.00033 1.96915 A38 1.92293 0.00000 0.00000 -0.00032 -0.00004 1.92288 A39 1.88553 -0.00009 0.00000 0.00346 0.00377 1.88930 A40 1.93649 -0.00003 0.00000 0.00215 0.00248 1.93897 A41 1.90584 -0.00003 0.00000 -0.00242 -0.00218 1.90366 A42 1.83888 0.00003 0.00000 -0.00454 -0.00469 1.83419 A43 1.86301 -0.00037 0.00000 -0.02403 -0.04619 1.81682 A44 1.86196 -0.00042 0.00000 -0.01640 -0.03304 1.82892 A45 1.87599 0.00063 0.00000 -0.00798 -0.02443 1.85156 A46 1.91939 -0.00025 0.00000 0.00462 0.00815 1.92754 A47 1.91553 -0.00024 0.00000 -0.01650 -0.01187 1.90367 A48 1.91929 -0.00029 0.00000 0.00483 0.00823 1.92751 A49 1.91251 -0.00022 0.00000 0.00619 0.01074 1.92325 A50 1.92063 0.00037 0.00000 0.00841 0.00814 1.92876 D1 -1.15118 -0.00004 0.00000 0.00061 0.00168 -1.14951 D2 -2.99316 0.00004 0.00000 0.02786 0.02812 -2.96504 D3 0.59029 -0.00014 0.00000 -0.05112 -0.05149 0.53880 D4 1.74498 -0.00007 0.00000 0.01334 0.01419 1.75917 D5 -0.09700 0.00001 0.00000 0.04059 0.04063 -0.05637 D6 -2.79673 -0.00017 0.00000 -0.03839 -0.03898 -2.83571 D7 -0.00408 0.00004 0.00000 0.03357 0.03356 0.02949 D8 2.89700 -0.00003 0.00000 0.01565 0.01550 2.91251 D9 -2.90116 0.00008 0.00000 0.02102 0.02121 -2.87995 D10 -0.00008 0.00001 0.00000 0.00310 0.00315 0.00307 D11 -3.05049 0.00002 0.00000 0.04343 0.04398 -3.00651 D12 0.98886 0.00001 0.00000 0.03689 0.03543 1.02429 D13 -1.02017 0.00002 0.00000 0.05983 0.06336 -0.95681 D14 -0.93436 0.00001 0.00000 0.03600 0.03619 -0.89816 D15 3.10499 0.00000 0.00000 0.02946 0.02765 3.13263 D16 1.09596 0.00001 0.00000 0.05240 0.05557 1.15153 D17 1.11058 0.00002 0.00000 0.03694 0.03746 1.14804 D18 -1.13327 0.00001 0.00000 0.03040 0.02891 -1.10435 D19 3.14089 0.00002 0.00000 0.05334 0.05684 -3.08545 D20 -0.56592 0.00012 0.00000 0.07973 0.08003 -0.48589 D21 -2.74052 0.00007 0.00000 0.07621 0.07657 -2.66395 D22 1.54239 0.00008 0.00000 0.07986 0.08008 1.62247 D23 1.21081 0.00005 0.00000 0.01433 0.01420 1.22501 D24 -0.96379 0.00001 0.00000 0.01081 0.01074 -0.95305 D25 -2.96406 0.00002 0.00000 0.01446 0.01425 -2.94982 D26 3.00465 -0.00005 0.00000 0.00333 0.00325 3.00791 D27 0.83006 -0.00010 0.00000 -0.00019 -0.00021 0.82985 D28 -1.17022 -0.00009 0.00000 0.00346 0.00330 -1.16692 D29 1.14848 -0.00002 0.00000 0.01220 0.01153 1.16002 D30 -1.75177 0.00003 0.00000 0.03037 0.02986 -1.72190 D31 2.98505 0.00000 0.00000 0.02738 0.02715 3.01220 D32 0.08480 0.00006 0.00000 0.04555 0.04548 0.13028 D33 -0.57636 0.00008 0.00000 -0.04170 -0.04146 -0.61782 D34 2.80657 0.00014 0.00000 -0.02353 -0.02313 2.78345 D35 -1.00024 0.00002 0.00000 0.02757 0.02917 -0.97107 D36 3.03846 0.00004 0.00000 0.02638 0.02519 3.06365 D37 1.00756 -0.00003 0.00000 0.01421 0.01153 1.01909 D38 -3.11518 0.00000 0.00000 0.02679 0.02875 -3.08643 D39 0.92352 0.00002 0.00000 0.02559 0.02478 0.94829 D40 -1.10739 -0.00005 0.00000 0.01342 0.01111 -1.09627 D41 1.12354 -0.00004 0.00000 0.02541 0.02684 1.15039 D42 -1.12094 -0.00002 0.00000 0.02421 0.02287 -1.09808 D43 3.13134 -0.00008 0.00000 0.01205 0.00920 3.14054 D44 2.71492 -0.00006 0.00000 0.06574 0.06556 2.78048 D45 -1.56912 -0.00006 0.00000 0.06902 0.06895 -1.50016 D46 0.53938 -0.00008 0.00000 0.07079 0.07058 0.60996 D47 0.95572 0.00003 0.00000 0.01626 0.01621 0.97194 D48 2.95487 0.00003 0.00000 0.01953 0.01961 2.97448 D49 -1.21982 0.00001 0.00000 0.02130 0.02123 -1.19859 D50 -0.83427 0.00001 0.00000 -0.00127 -0.00128 -0.83555 D51 1.16487 0.00001 0.00000 0.00200 0.00211 1.16698 D52 -3.00982 0.00000 0.00000 0.00377 0.00374 -3.00608 D53 0.00664 0.00001 0.00000 -0.03741 -0.03743 -0.03080 D54 1.76482 0.00005 0.00000 0.05329 0.05213 1.81695 D55 -1.92816 0.00019 0.00000 -0.02571 -0.02752 -1.95569 D56 -1.77761 0.00007 0.00000 0.05030 0.05112 -1.72650 D57 -0.01942 0.00011 0.00000 0.14101 0.14068 0.12125 D58 2.57077 0.00025 0.00000 0.06201 0.06103 2.63180 D59 1.94679 -0.00031 0.00000 -0.09427 -0.09312 1.85368 D60 -2.57820 -0.00027 0.00000 -0.00357 -0.00356 -2.58176 D61 0.01199 -0.00014 0.00000 -0.08256 -0.08320 -0.07121 D62 2.07413 0.00001 0.00000 0.20870 0.20508 2.27920 D63 -2.54408 -0.00018 0.00000 0.13863 0.13642 -2.40766 D64 0.08642 0.00015 0.00000 0.26695 0.26380 0.35021 D65 -2.08081 0.00010 0.00000 -0.16646 -0.16440 -2.24520 D66 -0.10524 0.00006 0.00000 -0.13716 -0.13557 -0.24081 D67 2.55419 0.00015 0.00000 -0.21410 -0.21506 2.33913 D68 0.01539 -0.00003 0.00000 -0.08439 -0.08431 -0.06892 D69 2.18255 0.00003 0.00000 -0.08220 -0.08221 2.10034 D70 -2.08129 0.00003 0.00000 -0.08792 -0.08778 -2.16907 D71 -2.15223 -0.00004 0.00000 -0.07979 -0.07972 -2.23195 D72 0.01493 0.00002 0.00000 -0.07760 -0.07762 -0.06269 D73 2.03428 0.00002 0.00000 -0.08332 -0.08319 1.95109 D74 2.11349 -0.00007 0.00000 -0.08615 -0.08621 2.02728 D75 -2.00254 -0.00001 0.00000 -0.08396 -0.08411 -2.08665 D76 0.01681 0.00000 0.00000 -0.08968 -0.08968 -0.07287 D77 -0.14988 -0.00018 0.00000 -0.34923 -0.34746 -0.49734 D78 1.93925 -0.00029 0.00000 -0.34554 -0.34758 1.59167 D79 -2.22867 -0.00015 0.00000 -0.34274 -0.33995 -2.56862 D80 0.15698 0.00008 0.00000 0.30037 0.29890 0.45588 D81 -1.93221 0.00018 0.00000 0.29682 0.29906 -1.63315 D82 2.23771 0.00004 0.00000 0.27937 0.27647 2.51418 Item Value Threshold Converged? Maximum Force 0.000875 0.000450 NO RMS Force 0.000152 0.000300 YES Maximum Displacement 0.578987 0.001800 NO RMS Displacement 0.091500 0.001200 NO Predicted change in Energy=-4.767376D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.833043 0.721203 1.537629 2 6 0 -1.167490 1.383391 0.375988 3 6 0 -1.076136 -1.347910 0.347502 4 6 0 -0.801416 -0.689397 1.536628 5 1 0 -0.391818 1.268461 2.366995 6 1 0 -0.339935 -1.221336 2.364049 7 6 0 0.750311 0.689075 -0.830889 8 1 0 0.421472 1.372479 -1.600117 9 6 0 0.700116 -0.692968 -0.823884 10 1 0 0.408531 -1.322641 -1.655741 11 1 0 -0.935298 -2.427169 0.304142 12 1 0 -1.033353 2.462527 0.322710 13 6 0 -2.106853 -0.781293 -0.611873 14 1 0 -1.945255 -1.184593 -1.620636 15 1 0 -3.094694 -1.148215 -0.303190 16 6 0 -2.117724 0.777063 -0.632058 17 1 0 -1.898663 1.161039 -1.637904 18 1 0 -3.133096 1.132187 -0.404963 19 8 0 1.766458 1.108171 0.009050 20 8 0 1.764243 -1.159120 -0.036283 21 6 0 2.605163 -0.035273 0.136014 22 1 0 3.396880 -0.022209 -0.638547 23 1 0 3.047018 -0.044611 1.134697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378317 0.000000 3 C 2.399318 2.732977 0.000000 4 C 1.410956 2.403653 1.386770 0.000000 5 H 1.087207 2.139856 3.375210 2.165754 0.000000 6 H 2.167852 3.379620 2.150459 1.086530 2.490340 7 C 2.849197 2.369934 2.978896 3.148520 3.444795 8 H 3.441427 2.535727 3.665592 3.947906 4.050956 9 C 3.150746 3.039557 2.226244 2.797611 3.901440 10 H 3.989539 3.732878 2.493563 3.472203 4.851472 11 H 3.382927 3.818303 1.089272 2.134665 4.267132 12 H 2.132689 1.088745 3.810758 3.385561 2.452848 13 C 2.915553 2.558150 1.517839 2.515685 4.002061 14 H 3.852754 3.344543 2.157686 3.394393 4.932732 15 H 3.463871 3.253371 2.130224 2.975662 4.502860 16 C 2.522116 1.512196 2.561241 2.930252 3.494932 17 H 3.378315 2.154023 3.303515 3.834804 4.280343 18 H 3.038555 2.129928 3.308802 3.539022 3.900888 19 O 3.040347 2.969586 3.771899 3.486937 3.200587 20 O 3.571933 3.902484 2.872400 3.045865 4.039491 21 C 3.789201 4.037710 3.914039 3.740906 3.957132 22 H 4.814630 4.882466 4.768401 4.775167 5.005332 23 H 3.975387 4.514079 4.395300 3.922721 3.881792 6 7 8 9 10 6 H 0.000000 7 C 3.878909 0.000000 8 H 4.798149 1.080226 0.000000 9 C 3.394672 1.382971 2.224016 0.000000 10 H 4.090132 2.200953 2.695725 1.083280 0.000000 11 H 2.460021 3.720288 4.461429 2.637133 2.620496 12 H 4.268342 2.767197 2.646127 3.778457 4.507860 13 C 3.488803 3.220766 3.465225 2.816349 2.776666 14 H 4.296058 3.376448 3.484312 2.806153 2.358092 15 H 3.835128 4.293967 4.516562 3.857324 3.759309 16 C 4.016316 2.876265 2.781937 3.184024 3.440734 17 H 4.911310 2.809107 2.330056 3.294483 3.390004 18 H 4.583475 3.931743 3.757803 4.266168 4.487064 19 O 3.925496 1.383364 2.113827 2.252769 3.244124 20 O 3.192652 2.252838 3.264598 1.403560 2.118334 21 C 3.878722 2.213608 3.124808 2.232302 3.113342 22 H 4.941384 2.747226 3.423862 2.785104 3.414094 23 H 3.790441 3.110738 4.047326 3.124797 4.047409 11 12 13 14 15 11 H 0.000000 12 H 4.890714 0.000000 13 C 2.218227 3.542346 0.000000 14 H 2.503753 4.231979 1.098347 0.000000 15 H 2.582163 4.204561 1.098065 1.748770 0.000000 16 C 3.541427 2.219962 1.558525 2.203435 2.183877 17 H 4.192236 2.507317 2.206521 2.346158 2.923115 18 H 4.242894 2.590025 2.181144 2.873377 2.282994 19 O 4.459282 3.125957 4.354097 4.657194 5.368386 20 O 3.001892 4.590397 3.931849 4.033757 4.866274 21 C 4.276014 4.417314 4.828972 5.011293 5.824080 22 H 5.043834 5.169613 5.555897 5.554642 6.597036 23 H 4.714366 4.857416 5.491411 5.814999 6.403599 16 17 18 19 20 16 C 0.000000 17 H 1.098704 0.000000 18 H 1.099393 1.744935 0.000000 19 O 3.950636 4.018503 4.917073 0.000000 20 O 4.378746 4.622251 5.419403 2.267745 0.000000 21 C 4.853400 4.986221 5.880751 1.423731 1.414166 22 H 5.572229 5.517388 6.635343 2.086964 2.078652 23 H 5.520067 5.796608 6.476821 2.058111 2.063695 21 22 23 21 C 0.000000 22 H 1.107670 0.000000 23 H 1.092104 1.807567 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.861710 -0.773378 1.428590 2 6 0 1.183377 -1.374763 0.230832 3 6 0 1.036305 1.352455 0.329919 4 6 0 0.801607 0.634819 1.493124 5 1 0 0.450287 -1.367049 2.241181 6 1 0 0.348115 1.118643 2.353826 7 6 0 -0.774570 -0.667006 -0.901474 8 1 0 -0.449300 -1.307564 -1.708179 9 6 0 -0.752132 0.714037 -0.832010 10 1 0 -0.492000 1.386963 -1.640093 11 1 0 0.872781 2.429342 0.339254 12 1 0 1.069887 -2.452954 0.130880 13 6 0 2.056523 0.852062 -0.676360 14 1 0 1.864288 1.297353 -1.661818 15 1 0 3.043418 1.225394 -0.372372 16 6 0 2.098387 -0.703179 -0.768401 17 1 0 1.864669 -1.045521 -1.785912 18 1 0 3.125546 -1.046684 -0.579684 19 8 0 -1.763004 -1.145338 -0.060111 20 8 0 -1.807560 1.121203 -0.001187 21 6 0 -2.621563 -0.026883 0.137235 22 1 0 -3.429988 -0.021441 -0.619964 23 1 0 -3.041060 -0.072382 1.144530 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9694581 0.9969755 0.9248072 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 649.6558729985 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= 1.08D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\em2015\Desktop\computational\EX2ENDO1-1-1-PM6-B3L.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999585 -0.026863 -0.000446 -0.010402 Ang= -3.30 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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) = -500.489741620 A.U. after 13 cycles NFock= 13 Conv=0.78D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000470954 -0.000516890 0.001959342 2 6 0.001639277 0.000682065 -0.001842620 3 6 -0.001416462 0.000071121 0.000860784 4 6 0.000088686 -0.000215910 -0.000894308 5 1 -0.000032606 -0.000005643 -0.000025353 6 1 0.000322804 0.000053309 -0.000059597 7 6 -0.007597168 0.001905849 0.000780716 8 1 0.000343755 -0.000119202 -0.000547496 9 6 0.002738490 -0.002266304 -0.001886619 10 1 -0.000611596 -0.000318392 0.000449970 11 1 0.000486384 0.000110694 -0.000368308 12 1 -0.000709803 0.000129209 0.000264270 13 6 0.001500139 0.000379756 -0.000102481 14 1 -0.000108469 0.000160392 0.000055989 15 1 -0.000008493 0.000049311 0.000215958 16 6 -0.001065446 -0.000551710 -0.000143523 17 1 0.000129959 -0.000105479 0.000123343 18 1 0.000163289 -0.000031934 -0.000012077 19 8 0.008224957 0.001374615 -0.001512709 20 8 0.000102632 -0.002412462 -0.001138864 21 6 -0.001001473 0.001780675 0.003097235 22 1 -0.002081882 0.000605987 0.000156851 23 1 -0.000636020 -0.000759059 0.000569499 ------------------------------------------------------------------- Cartesian Forces: Max 0.008224957 RMS 0.001692319 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004589973 RMS 0.000676423 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 --- -0.03856 0.00034 0.00143 0.00298 0.00437 Eigenvalues --- 0.01339 0.01442 0.01493 0.01601 0.02301 Eigenvalues --- 0.02368 0.02524 0.02827 0.03245 0.03480 Eigenvalues --- 0.03609 0.04082 0.04376 0.04634 0.05172 Eigenvalues --- 0.05188 0.05478 0.07176 0.07203 0.07495 Eigenvalues --- 0.07545 0.07927 0.08514 0.09190 0.09385 Eigenvalues --- 0.09490 0.09972 0.10644 0.10960 0.11804 Eigenvalues --- 0.11873 0.12554 0.14540 0.18550 0.18961 Eigenvalues --- 0.22726 0.25254 0.25495 0.25852 0.28491 Eigenvalues --- 0.28657 0.29893 0.30426 0.31520 0.31774 Eigenvalues --- 0.31923 0.32752 0.33984 0.35279 0.35287 Eigenvalues --- 0.35986 0.36079 0.36943 0.38797 0.39051 Eigenvalues --- 0.41433 0.41495 0.43807 Eigenvectors required to have negative eigenvalues: R8 R4 D58 D60 D67 1 -0.56528 -0.55599 -0.17626 0.17367 -0.16008 D63 R13 D33 D3 D56 1 0.15361 0.12359 -0.11816 0.11774 -0.11365 RFO step: Lambda0=1.485837738D-05 Lambda=-1.83800086D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04555640 RMS(Int)= 0.00239561 Iteration 2 RMS(Cart)= 0.00291480 RMS(Int)= 0.00083595 Iteration 3 RMS(Cart)= 0.00000311 RMS(Int)= 0.00083595 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00083595 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60464 0.00156 0.00000 0.00739 0.00734 2.61198 R2 2.66632 0.00031 0.00000 0.00170 0.00154 2.66786 R3 2.05452 -0.00004 0.00000 -0.00021 -0.00021 2.05431 R4 4.47853 -0.00038 0.00000 -0.08730 -0.08746 4.39107 R5 2.05743 0.00003 0.00000 0.00036 0.00036 2.05779 R6 2.85764 0.00036 0.00000 0.00388 0.00402 2.86166 R7 2.62062 -0.00031 0.00000 -0.00640 -0.00650 2.61411 R8 4.20699 -0.00035 0.00000 0.10829 0.10826 4.31525 R9 2.05843 -0.00003 0.00000 -0.00066 -0.00066 2.05777 R10 2.86830 -0.00058 0.00000 -0.00566 -0.00543 2.86287 R11 2.05324 0.00007 0.00000 0.00091 0.00091 2.05415 R12 2.04133 0.00021 0.00000 0.00149 0.00149 2.04282 R13 2.61344 0.00239 0.00000 0.00165 0.00166 2.61509 R14 2.61418 0.00459 0.00000 0.01979 0.01940 2.63358 R15 2.04710 0.00000 0.00000 -0.00278 -0.00278 2.04432 R16 2.65234 -0.00001 0.00000 -0.01678 -0.01617 2.63617 R17 2.07558 -0.00013 0.00000 -0.00042 -0.00042 2.07516 R18 2.07504 0.00005 0.00000 0.00119 0.00119 2.07623 R19 2.94519 -0.00025 0.00000 -0.00268 -0.00221 2.94298 R20 2.07625 -0.00012 0.00000 -0.00025 -0.00025 2.07600 R21 2.07755 -0.00016 0.00000 -0.00125 -0.00125 2.07630 R22 2.69046 -0.00139 0.00000 -0.00664 -0.00731 2.68315 R23 2.67239 0.00127 0.00000 0.01329 0.01343 2.68582 R24 2.09319 -0.00159 0.00000 -0.00647 -0.00647 2.08673 R25 2.06378 0.00027 0.00000 0.00278 0.00278 2.06655 A1 2.07733 -0.00032 0.00000 -0.00636 -0.00621 2.07112 A2 2.09389 0.00010 0.00000 0.00142 0.00131 2.09520 A3 2.08826 0.00020 0.00000 0.00215 0.00201 2.09027 A4 1.66301 0.00016 0.00000 0.02515 0.02536 1.68837 A5 2.08007 0.00014 0.00000 -0.00107 -0.00154 2.07853 A6 2.11959 -0.00039 0.00000 -0.00648 -0.00691 2.11268 A7 1.73733 0.00026 0.00000 0.00333 0.00342 1.74075 A8 1.62238 -0.00014 0.00000 0.00853 0.00833 1.63071 A9 2.02887 0.00015 0.00000 -0.00571 -0.00564 2.02323 A10 1.72483 0.00029 0.00000 -0.01791 -0.01767 1.70716 A11 2.07032 0.00007 0.00000 0.00605 0.00567 2.07599 A12 2.09352 -0.00010 0.00000 0.00700 0.00653 2.10005 A13 1.73897 -0.00039 0.00000 -0.00602 -0.00595 1.73302 A14 1.67037 -0.00019 0.00000 -0.01517 -0.01531 1.65506 A15 2.01807 0.00015 0.00000 0.00553 0.00550 2.02357 A16 2.06111 0.00036 0.00000 0.00594 0.00605 2.06716 A17 2.09259 -0.00022 0.00000 -0.00236 -0.00244 2.09015 A18 2.09978 -0.00012 0.00000 -0.00164 -0.00171 2.09806 A19 1.50169 0.00034 0.00000 0.02973 0.03010 1.53179 A20 1.83467 0.00008 0.00000 0.02556 0.02569 1.86036 A21 1.76854 0.00098 0.00000 0.02241 0.02297 1.79151 A22 2.24565 -0.00022 0.00000 -0.01604 -0.01705 2.22859 A23 2.05365 0.00038 0.00000 -0.01844 -0.01876 2.03489 A24 1.90322 -0.00070 0.00000 0.00017 -0.00236 1.90086 A25 1.90246 -0.00037 0.00000 -0.02660 -0.02673 1.87573 A26 1.58908 0.00001 0.00000 -0.03238 -0.03213 1.55695 A27 1.78436 -0.00038 0.00000 -0.00695 -0.00555 1.77882 A28 2.19784 0.00002 0.00000 0.01910 0.01825 2.21609 A29 1.88307 0.00051 0.00000 0.01936 0.01770 1.90077 A30 2.02855 -0.00011 0.00000 0.00267 0.00222 2.03076 A31 1.92147 -0.00004 0.00000 0.00333 0.00331 1.92478 A32 1.88439 -0.00030 0.00000 -0.00189 -0.00188 1.88251 A33 1.96729 0.00062 0.00000 0.00221 0.00221 1.96950 A34 1.84196 0.00015 0.00000 -0.00177 -0.00176 1.84020 A35 1.93508 -0.00022 0.00000 0.00077 0.00078 1.93586 A36 1.90867 -0.00024 0.00000 -0.00307 -0.00309 1.90558 A37 1.96915 -0.00011 0.00000 0.00001 -0.00007 1.96908 A38 1.92288 -0.00001 0.00000 -0.00218 -0.00215 1.92074 A39 1.88930 0.00004 0.00000 -0.00033 -0.00032 1.88898 A40 1.93897 0.00004 0.00000 -0.00144 -0.00142 1.93755 A41 1.90366 0.00001 0.00000 0.00195 0.00196 1.90562 A42 1.83419 0.00003 0.00000 0.00224 0.00223 1.83643 A43 1.81682 -0.00063 0.00000 0.03560 0.02923 1.84605 A44 1.82892 -0.00029 0.00000 0.02063 0.01644 1.84536 A45 1.85156 0.00209 0.00000 0.02472 0.02033 1.87189 A46 1.92754 -0.00178 0.00000 -0.01493 -0.01391 1.91363 A47 1.90367 0.00028 0.00000 0.01056 0.01178 1.91544 A48 1.92751 -0.00117 0.00000 -0.01178 -0.01082 1.91670 A49 1.92325 -0.00051 0.00000 -0.01163 -0.01055 1.91270 A50 1.92876 0.00111 0.00000 0.00385 0.00373 1.93249 D1 -1.14951 0.00023 0.00000 0.00204 0.00231 -1.14719 D2 -2.96504 -0.00020 0.00000 -0.01666 -0.01661 -2.98166 D3 0.53880 0.00010 0.00000 0.02682 0.02676 0.56556 D4 1.75917 0.00013 0.00000 -0.01121 -0.01099 1.74818 D5 -0.05637 -0.00031 0.00000 -0.02991 -0.02992 -0.08628 D6 -2.83571 0.00000 0.00000 0.01357 0.01346 -2.82225 D7 0.02949 -0.00026 0.00000 -0.02860 -0.02859 0.00090 D8 2.91251 -0.00016 0.00000 -0.02055 -0.02058 2.89193 D9 -2.87995 -0.00015 0.00000 -0.01530 -0.01523 -2.89519 D10 0.00307 -0.00004 0.00000 -0.00724 -0.00722 -0.00415 D11 -3.00651 -0.00033 0.00000 -0.01783 -0.01765 -3.02416 D12 1.02429 -0.00020 0.00000 -0.01308 -0.01349 1.01080 D13 -0.95681 0.00015 0.00000 -0.03042 -0.02941 -0.98622 D14 -0.89816 -0.00009 0.00000 -0.01194 -0.01185 -0.91001 D15 3.13263 0.00003 0.00000 -0.00719 -0.00769 3.12494 D16 1.15153 0.00039 0.00000 -0.02452 -0.02361 1.12792 D17 1.14804 0.00007 0.00000 -0.01547 -0.01529 1.13275 D18 -1.10435 0.00019 0.00000 -0.01072 -0.01113 -1.11548 D19 -3.08545 0.00055 0.00000 -0.02805 -0.02705 -3.11251 D20 -0.48589 -0.00006 0.00000 -0.02424 -0.02418 -0.51007 D21 -2.66395 -0.00004 0.00000 -0.02068 -0.02062 -2.68458 D22 1.62247 -0.00009 0.00000 -0.02202 -0.02197 1.60050 D23 1.22501 -0.00002 0.00000 0.00987 0.00987 1.23488 D24 -0.95305 0.00001 0.00000 0.01343 0.01343 -0.93962 D25 -2.94982 -0.00005 0.00000 0.01209 0.01208 -2.93774 D26 3.00791 0.00023 0.00000 0.01711 0.01707 3.02498 D27 0.82985 0.00026 0.00000 0.02067 0.02063 0.85048 D28 -1.16692 0.00020 0.00000 0.01933 0.01928 -1.14763 D29 1.16002 0.00026 0.00000 -0.00098 -0.00113 1.15889 D30 -1.72190 0.00017 0.00000 -0.00896 -0.00907 -1.73097 D31 3.01220 0.00001 0.00000 -0.01714 -0.01722 2.99498 D32 0.13028 -0.00008 0.00000 -0.02513 -0.02517 0.10512 D33 -0.61782 0.00034 0.00000 0.02620 0.02627 -0.59155 D34 2.78345 0.00025 0.00000 0.01821 0.01833 2.80177 D35 -0.97107 -0.00007 0.00000 -0.01181 -0.01140 -0.98247 D36 3.06365 0.00002 0.00000 -0.01003 -0.01043 3.05322 D37 1.01909 0.00018 0.00000 -0.00368 -0.00435 1.01474 D38 -3.08643 -0.00012 0.00000 -0.01124 -0.01073 -3.09715 D39 0.94829 -0.00003 0.00000 -0.00946 -0.00976 0.93854 D40 -1.09627 0.00013 0.00000 -0.00310 -0.00367 -1.09994 D41 1.15039 -0.00016 0.00000 -0.01207 -0.01167 1.13872 D42 -1.09808 -0.00007 0.00000 -0.01029 -0.01070 -1.10878 D43 3.14054 0.00009 0.00000 -0.00394 -0.00461 3.13593 D44 2.78048 -0.00002 0.00000 -0.01823 -0.01825 2.76224 D45 -1.50016 -0.00004 0.00000 -0.01962 -0.01964 -1.51981 D46 0.60996 -0.00015 0.00000 -0.02336 -0.02342 0.58654 D47 0.97194 -0.00022 0.00000 0.01055 0.01052 0.98246 D48 2.97448 -0.00024 0.00000 0.00916 0.00913 2.98361 D49 -1.19859 -0.00035 0.00000 0.00542 0.00536 -1.19323 D50 -0.83555 0.00028 0.00000 0.02400 0.02403 -0.81152 D51 1.16698 0.00026 0.00000 0.02261 0.02263 1.18962 D52 -3.00608 0.00015 0.00000 0.01887 0.01886 -2.98722 D53 -0.03080 -0.00004 0.00000 0.01390 0.01390 -0.01690 D54 1.81695 -0.00033 0.00000 -0.04192 -0.04249 1.77446 D55 -1.95569 0.00032 0.00000 0.02507 0.02462 -1.93106 D56 -1.72650 -0.00049 0.00000 -0.04126 -0.04093 -1.76742 D57 0.12125 -0.00077 0.00000 -0.09708 -0.09732 0.02394 D58 2.63180 -0.00012 0.00000 -0.03009 -0.03020 2.60160 D59 1.85368 0.00083 0.00000 0.05080 0.05090 1.90458 D60 -2.58176 0.00054 0.00000 -0.00503 -0.00548 -2.58724 D61 -0.07121 0.00119 0.00000 0.06197 0.06163 -0.00958 D62 2.27920 -0.00171 0.00000 -0.10776 -0.10856 2.17065 D63 -2.40766 -0.00071 0.00000 -0.06567 -0.06642 -2.47408 D64 0.35021 -0.00200 0.00000 -0.14619 -0.14687 0.20334 D65 -2.24520 0.00078 0.00000 0.07835 0.07859 -2.16662 D66 -0.24081 0.00039 0.00000 0.05291 0.05284 -0.18797 D67 2.33913 0.00099 0.00000 0.11848 0.11774 2.45688 D68 -0.06892 0.00014 0.00000 0.02164 0.02163 -0.04729 D69 2.10034 0.00008 0.00000 0.01766 0.01766 2.11799 D70 -2.16907 0.00015 0.00000 0.02071 0.02072 -2.14835 D71 -2.23195 -0.00009 0.00000 0.01505 0.01503 -2.21692 D72 -0.06269 -0.00015 0.00000 0.01106 0.01105 -0.05164 D73 1.95109 -0.00008 0.00000 0.01412 0.01412 1.96520 D74 2.02728 0.00000 0.00000 0.01858 0.01856 2.04584 D75 -2.08665 -0.00006 0.00000 0.01459 0.01458 -2.07207 D76 -0.07287 0.00001 0.00000 0.01765 0.01765 -0.05522 D77 -0.49734 0.00172 0.00000 0.17859 0.17909 -0.31825 D78 1.59167 0.00059 0.00000 0.17102 0.17044 1.76211 D79 -2.56862 0.00102 0.00000 0.17318 0.17379 -2.39482 D80 0.45588 -0.00074 0.00000 -0.14317 -0.14350 0.31238 D81 -1.63315 0.00079 0.00000 -0.13354 -0.13286 -1.76601 D82 2.51418 0.00051 0.00000 -0.12263 -0.12346 2.39072 Item Value Threshold Converged? Maximum Force 0.004590 0.000450 NO RMS Force 0.000676 0.000300 NO Maximum Displacement 0.281541 0.001800 NO RMS Displacement 0.045269 0.001200 NO Predicted change in Energy=-1.161045D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.798898 0.710469 1.532295 2 6 0 -1.129245 1.371923 0.364463 3 6 0 -1.092660 -1.361426 0.354263 4 6 0 -0.780054 -0.701172 1.528973 5 1 0 -0.342307 1.254341 2.355402 6 1 0 -0.305652 -1.236318 2.347603 7 6 0 0.724293 0.697978 -0.864177 8 1 0 0.394893 1.365888 -1.647751 9 6 0 0.711831 -0.685797 -0.871243 10 1 0 0.386285 -1.329417 -1.677518 11 1 0 -0.947823 -2.439359 0.300975 12 1 0 -1.001214 2.452102 0.313432 13 6 0 -2.118089 -0.782587 -0.598918 14 1 0 -1.971338 -1.188866 -1.608515 15 1 0 -3.109225 -1.135883 -0.282751 16 6 0 -2.112685 0.774616 -0.620041 17 1 0 -1.911059 1.154172 -1.631055 18 1 0 -3.117009 1.142596 -0.368769 19 8 0 1.787733 1.136087 -0.077187 20 8 0 1.775689 -1.151352 -0.098265 21 6 0 2.583560 -0.013359 0.170682 22 1 0 3.460360 -0.009583 -0.500564 23 1 0 2.898033 -0.026193 1.217985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382202 0.000000 3 C 2.401417 2.733612 0.000000 4 C 1.411771 2.403277 1.383329 0.000000 5 H 1.087096 2.144046 3.377842 2.167634 0.000000 6 H 2.167487 3.378471 2.146726 1.087012 2.490941 7 C 2.839603 2.323652 3.004506 3.154021 3.436985 8 H 3.459394 2.524290 3.695824 3.967973 4.071994 9 C 3.163678 3.025019 2.283534 2.826127 3.909805 10 H 3.983553 3.709954 2.513253 3.469384 4.844698 11 H 3.385224 3.816125 1.088925 2.134811 4.269746 12 H 2.135379 1.088936 3.814842 3.386678 2.457322 13 C 2.917456 2.558872 1.514964 2.514932 4.003808 14 H 3.853151 3.340569 2.157394 3.391287 4.933116 15 H 3.470017 3.260107 2.126780 2.982675 4.508753 16 C 2.522439 1.514325 2.559765 2.927817 3.495373 17 H 3.382389 2.154238 3.307491 3.835003 4.285190 18 H 3.028930 2.131063 3.300135 3.530193 3.890060 19 O 3.076076 2.959634 3.836715 3.542429 3.235512 20 O 3.571218 3.875522 2.911415 3.063068 4.036551 21 C 3.717384 3.967553 3.919895 3.692146 3.865328 22 H 4.774126 4.870452 4.825785 4.751677 4.920805 23 H 3.782692 4.347665 4.295868 3.752417 3.665145 6 7 8 9 10 6 H 0.000000 7 C 3.888164 0.000000 8 H 4.819242 1.081016 0.000000 9 C 3.420426 1.383849 2.216490 0.000000 10 H 4.085223 2.210453 2.695484 1.081807 0.000000 11 H 2.459344 3.741180 4.481107 2.683938 2.631777 12 H 4.269204 2.727836 2.641063 3.766217 4.493208 13 C 3.488952 3.215831 3.468584 2.844640 2.781060 14 H 4.292741 3.373521 3.482436 2.827728 2.362817 15 H 3.845630 4.289167 4.516739 3.892219 3.768477 16 C 4.014490 2.848494 2.773759 3.189639 3.433667 17 H 4.911363 2.782318 2.315712 3.292773 3.383514 18 H 4.576203 3.898553 3.744211 4.272648 4.482939 19 O 3.986248 1.393628 2.111749 2.259945 3.256352 20 O 3.212704 2.260990 3.262515 1.395002 2.110969 21 C 3.818660 2.243615 3.162164 2.245250 3.158460 22 H 4.878502 2.849372 3.550358 2.854659 3.546424 23 H 3.606111 3.095960 4.051671 3.095065 4.048605 11 12 13 14 15 11 H 0.000000 12 H 4.891768 0.000000 13 C 2.219059 3.541610 0.000000 14 H 2.501493 4.229854 1.098128 0.000000 15 H 2.590645 4.203900 1.098694 1.747925 0.000000 16 C 3.540453 2.218264 1.557355 2.202798 2.181023 17 H 4.192138 2.508678 2.204360 2.343922 2.915111 18 H 4.240793 2.580076 2.181086 2.878410 2.280115 19 O 4.517752 3.108489 4.382803 4.677712 5.402250 20 O 3.039057 4.567884 3.943114 4.040108 4.888421 21 C 4.286387 4.353100 4.825919 5.029359 5.820091 22 H 5.096896 5.160245 5.632611 5.667593 6.668991 23 H 4.631941 4.707897 5.388390 5.749059 6.290530 16 17 18 19 20 16 C 0.000000 17 H 1.098574 0.000000 18 H 1.098733 1.745799 0.000000 19 O 3.954569 4.011969 4.913406 0.000000 20 O 4.370475 4.610531 5.410532 2.287568 0.000000 21 C 4.827097 4.981062 5.841552 1.419861 1.421272 22 H 5.629216 5.611103 6.678823 2.071109 2.074512 23 H 5.396937 5.712937 6.329659 2.064251 2.063528 21 22 23 21 C 0.000000 22 H 1.104248 0.000000 23 H 1.093573 1.808286 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.831014 -0.724935 1.459058 2 6 0 1.131754 -1.369901 0.274129 3 6 0 1.079771 1.363101 0.299305 4 6 0 0.804273 0.686503 1.474003 5 1 0 0.400972 -1.281650 2.287858 6 1 0 0.350330 1.208655 2.312387 7 6 0 -0.759592 -0.691696 -0.893008 8 1 0 -0.448863 -1.347888 -1.693917 9 6 0 -0.754992 0.692109 -0.883041 10 1 0 -0.456016 1.347583 -1.690056 11 1 0 0.927518 2.440740 0.263681 12 1 0 1.008306 -2.450099 0.213176 13 6 0 2.080935 0.802172 -0.689706 14 1 0 1.903358 1.220068 -1.689563 15 1 0 3.078671 1.157349 -0.397298 16 6 0 2.083550 -0.754654 -0.730227 17 1 0 1.855429 -1.122824 -1.739819 18 1 0 3.096619 -1.119802 -0.512117 19 8 0 -1.797839 -1.145783 -0.081807 20 8 0 -1.799054 1.141773 -0.074482 21 6 0 -2.592662 -0.004203 0.202900 22 1 0 -3.488117 -0.004817 -0.443261 23 1 0 -2.877365 -0.006208 1.258761 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9535906 0.9973812 0.9259159 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 648.8939485101 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: "\\icnas1.cc.ic.ac.uk\em2015\Desktop\computational\EX2ENDO1-1-1-PM6-B3L.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999840 0.016676 0.000936 0.006339 Ang= 2.05 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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) = -500.490578710 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 6 -0.000232766 0.000113840 -0.000367774 2 6 0.000436369 -0.000206355 0.000117583 3 6 -0.000438388 -0.000035313 0.000423523 4 6 0.000168862 -0.000029486 -0.000071550 5 1 -0.000004745 -0.000001959 0.000021174 6 1 0.000027336 -0.000001925 -0.000022113 7 6 0.001140710 -0.000663106 0.000851888 8 1 0.000146209 -0.000076212 -0.000065070 9 6 0.000419690 0.000621621 -0.000056572 10 1 -0.000203771 -0.000006954 0.000166387 11 1 0.000100956 0.000010959 -0.000068985 12 1 -0.000014519 -0.000004372 0.000117263 13 6 0.000016072 -0.000018512 -0.000009026 14 1 0.000073456 -0.000017501 0.000007445 15 1 -0.000007270 0.000001555 -0.000095393 16 6 -0.000051134 0.000081300 0.000021332 17 1 -0.000077643 0.000014152 -0.000025953 18 1 -0.000004434 0.000006854 0.000090896 19 8 -0.001393632 0.000306657 -0.000112915 20 8 0.000140654 0.000745513 -0.000056099 21 6 -0.000470007 -0.000832679 -0.000992742 22 1 0.000444303 -0.000204097 0.000214246 23 1 -0.000216307 0.000196021 -0.000087544 ------------------------------------------------------------------- Cartesian Forces: Max 0.001393632 RMS 0.000360479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001196592 RMS 0.000168040 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 --- -0.03862 0.00053 0.00166 0.00323 0.00496 Eigenvalues --- 0.01340 0.01443 0.01493 0.01602 0.02304 Eigenvalues --- 0.02387 0.02527 0.02831 0.03247 0.03496 Eigenvalues --- 0.03613 0.04083 0.04376 0.04643 0.05179 Eigenvalues --- 0.05192 0.05487 0.07182 0.07209 0.07496 Eigenvalues --- 0.07548 0.07935 0.08516 0.09201 0.09460 Eigenvalues --- 0.09531 0.10058 0.10646 0.10978 0.11807 Eigenvalues --- 0.11871 0.12640 0.14552 0.18609 0.18992 Eigenvalues --- 0.23088 0.25488 0.25704 0.25859 0.28661 Eigenvalues --- 0.29159 0.29898 0.30430 0.31522 0.31923 Eigenvalues --- 0.31942 0.32761 0.33991 0.35282 0.35289 Eigenvalues --- 0.35987 0.36081 0.37245 0.38799 0.39090 Eigenvalues --- 0.41503 0.41576 0.43820 Eigenvectors required to have negative eigenvalues: R8 R4 D60 D58 D67 1 0.56683 0.55428 -0.17542 0.17424 0.16094 D63 R13 D33 D3 D46 1 -0.15645 -0.12386 0.11894 -0.11670 -0.11316 RFO step: Lambda0=1.768907822D-06 Lambda=-8.17022881D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01687784 RMS(Int)= 0.00020274 Iteration 2 RMS(Cart)= 0.00022652 RMS(Int)= 0.00008278 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00008278 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61198 -0.00036 0.00000 0.00220 0.00224 2.61423 R2 2.66786 -0.00003 0.00000 -0.00083 -0.00075 2.66711 R3 2.05431 0.00001 0.00000 -0.00016 -0.00016 2.05415 R4 4.39107 -0.00003 0.00000 -0.06167 -0.06168 4.32938 R5 2.05779 -0.00001 0.00000 0.00011 0.00011 2.05790 R6 2.86166 0.00002 0.00000 0.00183 0.00181 2.86347 R7 2.61411 -0.00012 0.00000 -0.00243 -0.00239 2.61172 R8 4.31525 0.00015 0.00000 0.05111 0.05110 4.36635 R9 2.05777 0.00001 0.00000 -0.00007 -0.00007 2.05770 R10 2.86287 -0.00004 0.00000 -0.00126 -0.00127 2.86160 R11 2.05415 -0.00001 0.00000 0.00019 0.00019 2.05434 R12 2.04282 -0.00005 0.00000 0.00126 0.00126 2.04408 R13 2.61509 -0.00057 0.00000 -0.00114 -0.00117 2.61393 R14 2.63358 -0.00120 0.00000 0.00051 0.00052 2.63410 R15 2.04432 -0.00006 0.00000 -0.00127 -0.00127 2.04305 R16 2.63617 -0.00050 0.00000 -0.00650 -0.00650 2.62967 R17 2.07516 0.00001 0.00000 0.00049 0.00049 2.07565 R18 2.07623 -0.00002 0.00000 0.00021 0.00021 2.07645 R19 2.94298 -0.00003 0.00000 0.00060 0.00057 2.94354 R20 2.07600 0.00002 0.00000 -0.00029 -0.00029 2.07571 R21 2.07630 0.00002 0.00000 -0.00025 -0.00025 2.07605 R22 2.68315 0.00020 0.00000 0.00098 0.00098 2.68412 R23 2.68582 -0.00084 0.00000 -0.00260 -0.00262 2.68319 R24 2.08673 0.00022 0.00000 0.00117 0.00117 2.08790 R25 2.06655 -0.00014 0.00000 -0.00042 -0.00042 2.06614 A1 2.07112 0.00006 0.00000 -0.00312 -0.00314 2.06798 A2 2.09520 -0.00003 0.00000 0.00169 0.00170 2.09689 A3 2.09027 -0.00003 0.00000 0.00024 0.00025 2.09053 A4 1.68837 -0.00002 0.00000 0.01334 0.01343 1.70180 A5 2.07853 -0.00001 0.00000 -0.00274 -0.00281 2.07572 A6 2.11268 0.00002 0.00000 -0.00737 -0.00770 2.10498 A7 1.74075 0.00001 0.00000 -0.00186 -0.00186 1.73889 A8 1.63071 0.00006 0.00000 0.01586 0.01590 1.64661 A9 2.02323 -0.00003 0.00000 -0.00078 -0.00083 2.02240 A10 1.70716 -0.00010 0.00000 -0.01281 -0.01272 1.69444 A11 2.07599 0.00000 0.00000 0.00197 0.00191 2.07789 A12 2.10005 0.00007 0.00000 0.00791 0.00762 2.10766 A13 1.73302 0.00001 0.00000 0.00115 0.00116 1.73418 A14 1.65506 0.00000 0.00000 -0.01409 -0.01406 1.64100 A15 2.02357 -0.00003 0.00000 0.00135 0.00130 2.02488 A16 2.06716 -0.00006 0.00000 0.00283 0.00280 2.06996 A17 2.09015 0.00002 0.00000 -0.00009 -0.00008 2.09007 A18 2.09806 0.00003 0.00000 -0.00151 -0.00151 2.09656 A19 1.53179 0.00007 0.00000 0.01914 0.01932 1.55110 A20 1.86036 -0.00001 0.00000 0.01278 0.01271 1.87307 A21 1.79151 -0.00026 0.00000 -0.00437 -0.00432 1.78718 A22 2.22859 -0.00009 0.00000 -0.01159 -0.01190 2.21670 A23 2.03489 -0.00015 0.00000 -0.00285 -0.00301 2.03188 A24 1.90086 0.00030 0.00000 -0.00095 -0.00099 1.89987 A25 1.87573 0.00007 0.00000 -0.01182 -0.01190 1.86383 A26 1.55695 -0.00008 0.00000 -0.01842 -0.01829 1.53866 A27 1.77882 -0.00009 0.00000 0.00264 0.00270 1.78152 A28 2.21609 0.00007 0.00000 0.00993 0.00965 2.22574 A29 1.90077 -0.00004 0.00000 0.00151 0.00145 1.90222 A30 2.03076 0.00003 0.00000 0.00478 0.00463 2.03540 A31 1.92478 0.00001 0.00000 -0.00195 -0.00186 1.92292 A32 1.88251 0.00003 0.00000 0.00357 0.00365 1.88616 A33 1.96950 -0.00007 0.00000 0.00015 -0.00014 1.96937 A34 1.84020 -0.00002 0.00000 -0.00219 -0.00223 1.83796 A35 1.93586 0.00002 0.00000 0.00098 0.00106 1.93692 A36 1.90558 0.00003 0.00000 -0.00062 -0.00053 1.90505 A37 1.96908 -0.00002 0.00000 0.00012 -0.00018 1.96890 A38 1.92074 0.00000 0.00000 0.00138 0.00148 1.92222 A39 1.88898 0.00001 0.00000 -0.00309 -0.00301 1.88597 A40 1.93755 0.00000 0.00000 -0.00104 -0.00095 1.93659 A41 1.90562 0.00001 0.00000 0.00027 0.00036 1.90599 A42 1.83643 0.00000 0.00000 0.00244 0.00240 1.83882 A43 1.84605 -0.00028 0.00000 -0.00134 -0.00135 1.84470 A44 1.84536 -0.00009 0.00000 -0.00075 -0.00078 1.84458 A45 1.87189 0.00003 0.00000 -0.00039 -0.00042 1.87147 A46 1.91363 0.00042 0.00000 0.00563 0.00563 1.91926 A47 1.91544 -0.00037 0.00000 -0.00351 -0.00350 1.91194 A48 1.91670 0.00010 0.00000 0.00231 0.00231 1.91901 A49 1.91270 -0.00005 0.00000 -0.00154 -0.00153 1.91117 A50 1.93249 -0.00013 0.00000 -0.00244 -0.00244 1.93006 D1 -1.14719 -0.00001 0.00000 -0.00435 -0.00433 -1.15153 D2 -2.98166 -0.00001 0.00000 -0.00952 -0.00953 -2.99119 D3 0.56556 0.00005 0.00000 0.02128 0.02119 0.58675 D4 1.74818 -0.00003 0.00000 -0.00969 -0.00965 1.73853 D5 -0.08628 -0.00003 0.00000 -0.01486 -0.01485 -0.10114 D6 -2.82225 0.00003 0.00000 0.01594 0.01587 -2.80638 D7 0.00090 -0.00005 0.00000 -0.00882 -0.00882 -0.00792 D8 2.89193 -0.00006 0.00000 -0.00363 -0.00361 2.88832 D9 -2.89519 -0.00004 0.00000 -0.00370 -0.00373 -2.89891 D10 -0.00415 -0.00004 0.00000 0.00148 0.00148 -0.00267 D11 -3.02416 -0.00002 0.00000 -0.01540 -0.01527 -3.03943 D12 1.01080 0.00005 0.00000 -0.01225 -0.01231 0.99849 D13 -0.98622 -0.00017 0.00000 -0.01420 -0.01418 -1.00041 D14 -0.91001 -0.00004 0.00000 -0.01508 -0.01497 -0.92499 D15 3.12494 0.00003 0.00000 -0.01193 -0.01202 3.11293 D16 1.12792 -0.00019 0.00000 -0.01388 -0.01389 1.11403 D17 1.13275 -0.00005 0.00000 -0.01263 -0.01253 1.12022 D18 -1.11548 0.00002 0.00000 -0.00947 -0.00957 -1.12505 D19 -3.11251 -0.00020 0.00000 -0.01142 -0.01144 -3.12394 D20 -0.51007 -0.00005 0.00000 -0.04319 -0.04317 -0.55324 D21 -2.68458 -0.00003 0.00000 -0.04297 -0.04292 -2.72749 D22 1.60050 -0.00003 0.00000 -0.04490 -0.04489 1.55561 D23 1.23488 -0.00003 0.00000 -0.01883 -0.01888 1.21600 D24 -0.93962 -0.00001 0.00000 -0.01861 -0.01863 -0.95825 D25 -2.93774 -0.00001 0.00000 -0.02054 -0.02060 -2.95834 D26 3.02498 0.00001 0.00000 -0.01294 -0.01296 3.01202 D27 0.85048 0.00003 0.00000 -0.01273 -0.01271 0.83777 D28 -1.14763 0.00003 0.00000 -0.01465 -0.01468 -1.16232 D29 1.15889 -0.00002 0.00000 -0.00542 -0.00544 1.15345 D30 -1.73097 -0.00001 0.00000 -0.01084 -0.01088 -1.74185 D31 2.99498 -0.00006 0.00000 -0.01130 -0.01128 2.98370 D32 0.10512 -0.00006 0.00000 -0.01672 -0.01672 0.08840 D33 -0.59155 0.00003 0.00000 0.01726 0.01734 -0.57421 D34 2.80177 0.00003 0.00000 0.01184 0.01190 2.81367 D35 -0.98247 0.00002 0.00000 -0.01234 -0.01228 -0.99475 D36 3.05322 -0.00004 0.00000 -0.01301 -0.01310 3.04012 D37 1.01474 -0.00004 0.00000 -0.01392 -0.01393 1.00081 D38 -3.09715 0.00004 0.00000 -0.01119 -0.01111 -3.10827 D39 0.93854 -0.00001 0.00000 -0.01185 -0.01193 0.92660 D40 -1.09994 -0.00001 0.00000 -0.01277 -0.01277 -1.11271 D41 1.13872 0.00007 0.00000 -0.00957 -0.00949 1.12923 D42 -1.10878 0.00002 0.00000 -0.01024 -0.01031 -1.11909 D43 3.13593 0.00002 0.00000 -0.01116 -0.01115 3.12478 D44 2.76224 -0.00006 0.00000 -0.03985 -0.03991 2.72233 D45 -1.51981 -0.00006 0.00000 -0.04150 -0.04152 -1.56132 D46 0.58654 -0.00005 0.00000 -0.03975 -0.03977 0.54677 D47 0.98246 0.00004 0.00000 -0.01776 -0.01775 0.96472 D48 2.98361 0.00004 0.00000 -0.01941 -0.01935 2.96425 D49 -1.19323 0.00005 0.00000 -0.01766 -0.01761 -1.21084 D50 -0.81152 0.00004 0.00000 -0.01202 -0.01203 -0.82355 D51 1.18962 0.00003 0.00000 -0.01367 -0.01364 1.17598 D52 -2.98722 0.00005 0.00000 -0.01193 -0.01190 -2.99912 D53 -0.01690 -0.00002 0.00000 0.01470 0.01471 -0.00219 D54 1.77446 -0.00003 0.00000 -0.01514 -0.01529 1.75917 D55 -1.93106 0.00007 0.00000 0.01660 0.01659 -1.91447 D56 -1.76742 -0.00007 0.00000 -0.01652 -0.01634 -1.78376 D57 0.02394 -0.00008 0.00000 -0.04636 -0.04633 -0.02240 D58 2.60160 0.00002 0.00000 -0.01462 -0.01445 2.58715 D59 1.90458 -0.00019 0.00000 0.01532 0.01534 1.91992 D60 -2.58724 -0.00020 0.00000 -0.01452 -0.01466 -2.60190 D61 -0.00958 -0.00010 0.00000 0.01722 0.01723 0.00765 D62 2.17065 0.00014 0.00000 0.00158 0.00152 2.17216 D63 -2.47408 0.00005 0.00000 0.02055 0.02066 -2.45342 D64 0.20334 0.00015 0.00000 -0.01040 -0.01038 0.19296 D65 -2.16662 -0.00010 0.00000 -0.00564 -0.00556 -2.17218 D66 -0.18797 -0.00008 0.00000 -0.01711 -0.01712 -0.20509 D67 2.45688 0.00003 0.00000 0.01287 0.01282 2.46970 D68 -0.04729 0.00005 0.00000 0.04917 0.04917 0.00188 D69 2.11799 0.00004 0.00000 0.05029 0.05025 2.16825 D70 -2.14835 0.00004 0.00000 0.05282 0.05283 -2.09552 D71 -2.21692 0.00007 0.00000 0.05088 0.05090 -2.16602 D72 -0.05164 0.00006 0.00000 0.05199 0.05199 0.00035 D73 1.96520 0.00006 0.00000 0.05452 0.05457 2.01977 D74 2.04584 0.00006 0.00000 0.05334 0.05332 2.09916 D75 -2.07207 0.00005 0.00000 0.05446 0.05441 -2.01766 D76 -0.05522 0.00005 0.00000 0.05699 0.05699 0.00177 D77 -0.31825 -0.00021 0.00000 -0.00020 -0.00019 -0.31844 D78 1.76211 0.00017 0.00000 0.00547 0.00548 1.76758 D79 -2.39482 0.00004 0.00000 0.00381 0.00381 -2.39101 D80 0.31238 0.00015 0.00000 0.01066 0.01065 0.32303 D81 -1.76601 -0.00043 0.00000 0.00284 0.00284 -1.76316 D82 2.39072 -0.00029 0.00000 0.00538 0.00538 2.39609 Item Value Threshold Converged? Maximum Force 0.001197 0.000450 NO RMS Force 0.000168 0.000300 YES Maximum Displacement 0.079001 0.001800 NO RMS Displacement 0.016878 0.001200 NO Predicted change in Energy=-4.232903D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.789188 0.705629 1.529936 2 6 0 -1.105490 1.364529 0.355385 3 6 0 -1.113418 -1.368234 0.362242 4 6 0 -0.788829 -0.705744 1.530935 5 1 0 -0.325768 1.246188 2.351292 6 1 0 -0.322773 -1.244522 2.352106 7 6 0 0.714927 0.694155 -0.863390 8 1 0 0.393091 1.347290 -1.663311 9 6 0 0.720039 -0.689054 -0.868977 10 1 0 0.387633 -1.345625 -1.660981 11 1 0 -0.972765 -2.446692 0.309164 12 1 0 -0.971394 2.444031 0.304396 13 6 0 -2.116550 -0.780661 -0.608101 14 1 0 -1.943311 -1.176356 -1.617983 15 1 0 -3.115745 -1.138613 -0.323748 16 6 0 -2.113554 0.776987 -0.611403 17 1 0 -1.939131 1.167405 -1.623171 18 1 0 -3.110344 1.140890 -0.326964 19 8 0 1.779204 1.145408 -0.084511 20 8 0 1.779047 -1.141100 -0.087568 21 6 0 2.582172 0.001452 0.168630 22 1 0 3.461326 0.002040 -0.500563 23 1 0 2.896239 -0.000541 1.215902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383389 0.000000 3 C 2.401987 2.732783 0.000000 4 C 1.411373 2.401712 1.382062 0.000000 5 H 1.087009 2.146070 3.378153 2.167360 0.000000 6 H 2.167163 3.377379 2.144757 1.087112 2.490711 7 C 2.826748 2.291011 3.016367 3.154963 3.423736 8 H 3.465017 2.514195 3.707628 3.976819 4.079709 9 C 3.158748 3.008125 2.310574 2.834879 3.899872 10 H 3.971713 3.693248 2.519344 3.461479 4.829572 11 H 3.385426 3.813811 1.088886 2.134820 4.269222 12 H 2.134758 1.088993 3.815349 3.385086 2.457936 13 C 2.922695 2.559763 1.514293 2.518716 4.009118 14 H 3.844901 3.324488 2.155651 3.386737 4.923445 15 H 3.500034 3.281474 2.128995 3.006952 4.541705 16 C 2.518803 1.515282 2.559342 2.922841 3.491976 17 H 3.387874 2.156038 3.324625 3.844511 4.290164 18 H 3.004212 2.129567 3.280003 3.500182 3.864971 19 O 3.065369 2.926257 3.858140 3.554043 3.220901 20 O 3.552824 3.846418 2.936030 3.066443 4.009666 21 C 3.703389 3.935950 3.945999 3.704004 3.843110 22 H 4.762860 4.841986 4.852872 4.763586 4.901332 23 H 3.765590 4.314827 4.321651 3.765140 3.636588 6 7 8 9 10 6 H 0.000000 7 C 3.895473 0.000000 8 H 4.832549 1.081682 0.000000 9 C 3.430944 1.383230 2.210103 0.000000 10 H 4.076735 2.214492 2.692921 1.081134 0.000000 11 H 2.457909 3.753413 4.488933 2.709777 2.635242 12 H 4.268401 2.696196 2.633730 3.748863 4.480084 13 C 3.492224 3.202736 3.455422 2.850032 2.774648 14 H 4.288636 3.336833 3.439421 2.809254 2.337477 15 H 3.869380 4.280690 4.504007 3.900335 3.755622 16 C 4.009462 2.840892 2.777594 3.200761 3.444275 17 H 4.922686 2.800939 2.339494 3.329630 3.424993 18 H 4.542924 3.888448 3.755327 4.279522 4.494241 19 O 4.008388 1.393903 2.110610 2.258864 3.259903 20 O 3.221856 2.258852 3.255138 1.391561 2.110330 21 C 3.841708 2.243102 3.155846 2.240751 3.158813 22 H 4.900106 2.855411 3.546229 2.850963 3.551107 23 H 3.633247 3.092601 4.046265 3.091377 4.047074 11 12 13 14 15 11 H 0.000000 12 H 4.890726 0.000000 13 C 2.219297 3.541563 0.000000 14 H 2.503919 4.212762 1.098384 0.000000 15 H 2.589210 4.222339 1.098807 1.746732 0.000000 16 C 3.541321 2.218615 1.557654 2.204027 2.180976 17 H 4.210639 2.506353 2.203816 2.343770 2.896660 18 H 4.224293 2.583001 2.181519 2.897987 2.279512 19 O 4.542190 3.066507 4.377303 4.647498 5.406895 20 O 3.071553 4.535606 3.946713 4.024843 4.900487 21 C 4.318650 4.314216 4.826282 5.005918 5.831676 22 H 5.129630 5.124479 5.633549 5.643345 6.677590 23 H 4.666371 4.665336 5.391069 5.730156 6.309491 16 17 18 19 20 16 C 0.000000 17 H 1.098418 0.000000 18 H 1.098599 1.747168 0.000000 19 O 3.945493 4.024174 4.895557 0.000000 20 O 4.371019 4.638116 5.401012 2.286509 0.000000 21 C 4.822836 5.001218 5.826548 1.420377 1.419884 22 H 5.629575 5.637664 6.671878 2.076035 2.075426 23 H 5.389028 5.727586 6.305738 2.062047 2.061073 21 22 23 21 C 0.000000 22 H 1.104867 0.000000 23 H 1.093352 1.807092 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.815041 -0.702789 1.468060 2 6 0 1.097003 -1.365627 0.286998 3 6 0 1.110613 1.367122 0.285838 4 6 0 0.817547 0.708579 1.465044 5 1 0 0.373716 -1.240081 2.303606 6 1 0 0.375752 1.250622 2.297402 7 6 0 -0.755477 -0.694860 -0.882241 8 1 0 -0.457481 -1.350898 -1.688993 9 6 0 -0.757963 0.688336 -0.891627 10 1 0 -0.446546 1.341995 -1.694496 11 1 0 0.970697 2.445719 0.233643 12 1 0 0.959363 -2.444985 0.242861 13 6 0 2.084997 0.774745 -0.710530 14 1 0 1.884343 1.167978 -1.716290 15 1 0 3.092480 1.131402 -0.455284 16 6 0 2.078779 -0.782897 -0.709305 17 1 0 1.875308 -1.175774 -1.714676 18 1 0 3.082409 -1.148085 -0.451847 19 8 0 -1.798431 -1.141710 -0.072588 20 8 0 -1.793764 1.144774 -0.082168 21 6 0 -2.591695 0.004624 0.199672 22 1 0 -3.489242 0.004003 -0.444642 23 1 0 -2.876308 0.010199 1.255315 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9548666 0.9987117 0.9270219 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 649.1836859236 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= 1.08D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\em2015\Desktop\computational\EX2ENDO1-1-1-PM6-B3L.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999968 0.007261 0.000127 0.003330 Ang= 0.92 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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) = -500.490601203 A.U. after 12 cycles NFock= 12 Conv=0.33D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000077224 0.000123645 -0.000172113 2 6 -0.000320210 -0.000102244 0.000264043 3 6 0.000361839 -0.000082479 -0.000284073 4 6 -0.000125501 0.000012121 0.000245443 5 1 0.000074487 -0.000001876 -0.000022869 6 1 -0.000022969 -0.000001407 0.000002869 7 6 0.000179083 0.000219984 -0.000650035 8 1 -0.000168580 0.000067871 0.000117918 9 6 -0.000897091 -0.000041893 0.000297420 10 1 0.000135146 0.000070831 -0.000160238 11 1 -0.000156679 -0.000023920 0.000086067 12 1 0.000132085 -0.000022936 -0.000098158 13 6 -0.000235300 0.000009641 0.000011838 14 1 0.000024532 0.000000118 0.000015937 15 1 0.000020407 -0.000031652 -0.000018600 16 6 0.000274934 0.000041805 0.000017878 17 1 -0.000029065 0.000009597 0.000008161 18 1 0.000003491 0.000009613 0.000024003 19 8 0.000129761 -0.000251728 -0.000058039 20 8 0.000632915 -0.000396020 -0.000097669 21 6 0.000101662 0.000355129 0.000475224 22 1 -0.000224094 0.000019133 -0.000063637 23 1 0.000031922 0.000016666 0.000058629 ------------------------------------------------------------------- Cartesian Forces: Max 0.000897091 RMS 0.000218643 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000634969 RMS 0.000084752 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 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03864 0.00014 0.00108 0.00322 0.00436 Eigenvalues --- 0.01339 0.01442 0.01494 0.01602 0.02304 Eigenvalues --- 0.02374 0.02526 0.02831 0.03247 0.03490 Eigenvalues --- 0.03611 0.04083 0.04376 0.04650 0.05180 Eigenvalues --- 0.05193 0.05487 0.07183 0.07210 0.07496 Eigenvalues --- 0.07548 0.07936 0.08517 0.09203 0.09444 Eigenvalues --- 0.09529 0.10048 0.10645 0.10968 0.11808 Eigenvalues --- 0.11871 0.12630 0.14552 0.18615 0.18990 Eigenvalues --- 0.23095 0.25488 0.25700 0.25865 0.28664 Eigenvalues --- 0.29118 0.29898 0.30430 0.31522 0.31922 Eigenvalues --- 0.31926 0.32760 0.33992 0.35282 0.35289 Eigenvalues --- 0.35987 0.36080 0.37208 0.38798 0.39083 Eigenvalues --- 0.41505 0.41566 0.43818 Eigenvectors required to have negative eigenvalues: R8 R4 D60 D58 D67 1 0.56454 0.55610 -0.17682 0.17428 0.15599 D63 R13 D33 D3 D54 1 -0.15426 -0.12387 0.11911 -0.11678 -0.11418 RFO step: Lambda0=9.966511789D-08 Lambda=-6.04257626D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03039179 RMS(Int)= 0.00056887 Iteration 2 RMS(Cart)= 0.00077133 RMS(Int)= 0.00014378 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00014378 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61423 -0.00012 0.00000 -0.00236 -0.00240 2.61182 R2 2.66711 0.00007 0.00000 0.00065 0.00058 2.66768 R3 2.05415 0.00001 0.00000 0.00035 0.00035 2.05450 R4 4.32938 -0.00007 0.00000 0.02087 0.02084 4.35023 R5 2.05790 0.00000 0.00000 -0.00041 -0.00041 2.05749 R6 2.86347 -0.00013 0.00000 -0.00141 -0.00135 2.86212 R7 2.61172 0.00017 0.00000 0.00246 0.00243 2.61415 R8 4.36635 0.00000 0.00000 -0.01450 -0.01451 4.35184 R9 2.05770 0.00000 0.00000 0.00035 0.00035 2.05805 R10 2.86160 0.00008 0.00000 0.00093 0.00097 2.86257 R11 2.05434 -0.00001 0.00000 -0.00018 -0.00018 2.05416 R12 2.04408 0.00000 0.00000 -0.00094 -0.00094 2.04315 R13 2.61393 0.00011 0.00000 -0.00005 -0.00015 2.61378 R14 2.63410 0.00009 0.00000 -0.00096 -0.00099 2.63311 R15 2.04305 0.00003 0.00000 0.00060 0.00060 2.04364 R16 2.62967 0.00063 0.00000 0.00330 0.00330 2.63297 R17 2.07565 -0.00001 0.00000 0.00078 0.00078 2.07643 R18 2.07645 -0.00002 0.00000 -0.00051 -0.00051 2.07594 R19 2.94354 0.00006 0.00000 -0.00005 0.00009 2.94363 R20 2.07571 0.00000 0.00000 -0.00083 -0.00083 2.07488 R21 2.07605 0.00000 0.00000 0.00054 0.00054 2.07659 R22 2.68412 -0.00013 0.00000 -0.00074 -0.00072 2.68340 R23 2.68319 0.00024 0.00000 0.00398 0.00403 2.68722 R24 2.08790 -0.00015 0.00000 -0.00153 -0.00153 2.08637 R25 2.06614 0.00007 0.00000 0.00115 0.00115 2.06728 A1 2.06798 0.00004 0.00000 0.00011 -0.00004 2.06794 A2 2.09689 -0.00001 0.00000 0.00149 0.00156 2.09845 A3 2.09053 -0.00002 0.00000 -0.00010 -0.00004 2.09049 A4 1.70180 0.00004 0.00000 0.00087 0.00097 1.70277 A5 2.07572 -0.00001 0.00000 0.00317 0.00313 2.07886 A6 2.10498 0.00003 0.00000 -0.00519 -0.00535 2.09962 A7 1.73889 -0.00007 0.00000 -0.01001 -0.00992 1.72897 A8 1.64661 -0.00004 0.00000 0.00513 0.00493 1.65154 A9 2.02240 0.00000 0.00000 0.00358 0.00379 2.02619 A10 1.69444 0.00001 0.00000 0.00162 0.00173 1.69618 A11 2.07789 0.00001 0.00000 -0.00237 -0.00243 2.07547 A12 2.10766 -0.00004 0.00000 0.00521 0.00505 2.11271 A13 1.73418 0.00007 0.00000 0.00918 0.00926 1.74344 A14 1.64100 -0.00002 0.00000 -0.00722 -0.00743 1.63356 A15 2.02488 0.00001 0.00000 -0.00421 -0.00398 2.02090 A16 2.06996 -0.00004 0.00000 -0.00027 -0.00042 2.06954 A17 2.09007 0.00003 0.00000 0.00017 0.00022 2.09029 A18 2.09656 0.00001 0.00000 -0.00180 -0.00174 2.09482 A19 1.55110 -0.00005 0.00000 -0.00364 -0.00352 1.54759 A20 1.87307 0.00000 0.00000 -0.00526 -0.00550 1.86756 A21 1.78718 -0.00005 0.00000 -0.00880 -0.00858 1.77860 A22 2.21670 0.00008 0.00000 0.00672 0.00661 2.22331 A23 2.03188 0.00003 0.00000 -0.00125 -0.00127 2.03062 A24 1.89987 -0.00005 0.00000 0.00379 0.00372 1.90359 A25 1.86383 0.00000 0.00000 0.00492 0.00464 1.86846 A26 1.53866 0.00008 0.00000 0.00359 0.00375 1.54242 A27 1.78152 0.00011 0.00000 0.01472 0.01492 1.79644 A28 2.22574 -0.00009 0.00000 -0.00607 -0.00621 2.21953 A29 1.90222 -0.00005 0.00000 -0.00117 -0.00127 1.90094 A30 2.03540 0.00005 0.00000 -0.00441 -0.00448 2.03092 A31 1.92292 0.00000 0.00000 -0.00342 -0.00323 1.91969 A32 1.88616 0.00002 0.00000 0.00471 0.00490 1.89106 A33 1.96937 -0.00006 0.00000 -0.00155 -0.00217 1.96720 A34 1.83796 -0.00001 0.00000 -0.00161 -0.00170 1.83626 A35 1.93692 0.00003 0.00000 0.00049 0.00064 1.93756 A36 1.90505 0.00003 0.00000 0.00158 0.00178 1.90683 A37 1.96890 0.00007 0.00000 0.00163 0.00102 1.96991 A38 1.92222 -0.00001 0.00000 0.00349 0.00370 1.92592 A39 1.88597 -0.00004 0.00000 -0.00501 -0.00483 1.88114 A40 1.93659 -0.00002 0.00000 -0.00028 -0.00013 1.93647 A41 1.90599 -0.00001 0.00000 -0.00123 -0.00103 1.90495 A42 1.83882 0.00001 0.00000 0.00116 0.00107 1.83989 A43 1.84470 0.00024 0.00000 0.00699 0.00646 1.85116 A44 1.84458 -0.00008 0.00000 0.00660 0.00613 1.85071 A45 1.87147 0.00000 0.00000 0.00293 0.00256 1.87403 A46 1.91926 -0.00017 0.00000 -0.00350 -0.00339 1.91587 A47 1.91194 0.00010 0.00000 0.00231 0.00238 1.91432 A48 1.91901 -0.00008 0.00000 -0.00264 -0.00252 1.91648 A49 1.91117 0.00007 0.00000 0.00075 0.00081 1.91198 A50 1.93006 0.00008 0.00000 0.00025 0.00025 1.93031 D1 -1.15153 -0.00004 0.00000 -0.00804 -0.00791 -1.15944 D2 -2.99119 0.00002 0.00000 0.00230 0.00230 -2.98889 D3 0.58675 -0.00006 0.00000 -0.00263 -0.00274 0.58401 D4 1.73853 -0.00003 0.00000 -0.00137 -0.00124 1.73728 D5 -0.10114 0.00004 0.00000 0.00898 0.00897 -0.09217 D6 -2.80638 -0.00005 0.00000 0.00404 0.00393 -2.80245 D7 -0.00792 0.00007 0.00000 0.02531 0.02531 0.01739 D8 2.88832 0.00004 0.00000 0.01648 0.01646 2.90479 D9 -2.89891 0.00006 0.00000 0.01843 0.01844 -2.88048 D10 -0.00267 0.00002 0.00000 0.00959 0.00959 0.00692 D11 -3.03943 0.00003 0.00000 -0.02417 -0.02418 -3.06361 D12 0.99849 -0.00003 0.00000 -0.02879 -0.02870 0.96978 D13 -1.00041 0.00005 0.00000 -0.02710 -0.02701 -1.02742 D14 -0.92499 0.00002 0.00000 -0.02317 -0.02316 -0.94815 D15 3.11293 -0.00004 0.00000 -0.02780 -0.02769 3.08524 D16 1.11403 0.00003 0.00000 -0.02610 -0.02600 1.08804 D17 1.12022 0.00000 0.00000 -0.02004 -0.01987 1.10035 D18 -1.12505 -0.00006 0.00000 -0.02466 -0.02440 -1.14945 D19 -3.12394 0.00002 0.00000 -0.02297 -0.02270 3.13654 D20 -0.55324 0.00002 0.00000 -0.04439 -0.04439 -0.59763 D21 -2.72749 0.00000 0.00000 -0.04788 -0.04781 -2.77531 D22 1.55561 0.00002 0.00000 -0.04833 -0.04835 1.50726 D23 1.21600 0.00005 0.00000 -0.04121 -0.04128 1.17471 D24 -0.95825 0.00003 0.00000 -0.04470 -0.04471 -1.00296 D25 -2.95834 0.00005 0.00000 -0.04515 -0.04524 -3.00358 D26 3.01202 -0.00005 0.00000 -0.04917 -0.04921 2.96281 D27 0.83777 -0.00008 0.00000 -0.05266 -0.05263 0.78513 D28 -1.16232 -0.00005 0.00000 -0.05311 -0.05317 -1.21549 D29 1.15345 -0.00007 0.00000 -0.00908 -0.00920 1.14426 D30 -1.74185 -0.00004 0.00000 -0.00049 -0.00061 -1.74246 D31 2.98370 0.00003 0.00000 0.00206 0.00207 2.98577 D32 0.08840 0.00006 0.00000 0.01065 0.01066 0.09905 D33 -0.57421 -0.00005 0.00000 -0.00268 -0.00257 -0.57678 D34 2.81367 -0.00001 0.00000 0.00591 0.00601 2.81968 D35 -0.99475 -0.00001 0.00000 -0.02788 -0.02798 -1.02273 D36 3.04012 0.00006 0.00000 -0.02371 -0.02369 3.01644 D37 1.00081 -0.00002 0.00000 -0.02105 -0.02112 0.97969 D38 -3.10827 -0.00004 0.00000 -0.02808 -0.02822 -3.13649 D39 0.92660 0.00003 0.00000 -0.02391 -0.02392 0.90268 D40 -1.11271 -0.00005 0.00000 -0.02125 -0.02136 -1.13407 D41 1.12923 -0.00005 0.00000 -0.02367 -0.02396 1.10526 D42 -1.11909 0.00001 0.00000 -0.01950 -0.01967 -1.13876 D43 3.12478 -0.00006 0.00000 -0.01684 -0.01710 3.10768 D44 2.72233 0.00001 0.00000 -0.04737 -0.04744 2.67489 D45 -1.56132 0.00000 0.00000 -0.04848 -0.04846 -1.60978 D46 0.54677 0.00002 0.00000 -0.04425 -0.04423 0.50254 D47 0.96472 0.00001 0.00000 -0.04577 -0.04577 0.91895 D48 2.96425 0.00001 0.00000 -0.04688 -0.04679 2.91746 D49 -1.21084 0.00002 0.00000 -0.04265 -0.04256 -1.25341 D50 -0.82355 -0.00006 0.00000 -0.05165 -0.05168 -0.87523 D51 1.17598 -0.00007 0.00000 -0.05275 -0.05270 1.12328 D52 -2.99912 -0.00005 0.00000 -0.04852 -0.04847 -3.04759 D53 -0.00219 0.00006 0.00000 0.03315 0.03313 0.03094 D54 1.75917 0.00012 0.00000 0.03933 0.03918 1.79835 D55 -1.91447 -0.00005 0.00000 0.01447 0.01435 -1.90012 D56 -1.78376 0.00009 0.00000 0.03921 0.03934 -1.74442 D57 -0.02240 0.00015 0.00000 0.04539 0.04539 0.02299 D58 2.58715 -0.00002 0.00000 0.02052 0.02055 2.60771 D59 1.91992 -0.00002 0.00000 0.02224 0.02232 1.94224 D60 -2.60190 0.00004 0.00000 0.02842 0.02837 -2.57353 D61 0.00765 -0.00012 0.00000 0.00355 0.00354 0.01118 D62 2.17216 -0.00001 0.00000 -0.04139 -0.04165 2.13051 D63 -2.45342 -0.00009 0.00000 -0.05045 -0.05043 -2.50385 D64 0.19296 0.00003 0.00000 -0.03283 -0.03288 0.16008 D65 -2.17218 0.00018 0.00000 0.01570 0.01591 -2.15627 D66 -0.20509 0.00021 0.00000 0.02759 0.02761 -0.17748 D67 2.46970 0.00002 0.00000 0.00507 0.00506 2.47476 D68 0.00188 -0.00003 0.00000 0.06217 0.06216 0.06403 D69 2.16825 0.00000 0.00000 0.06778 0.06770 2.23595 D70 -2.09552 -0.00001 0.00000 0.06829 0.06831 -2.02720 D71 -2.16602 0.00000 0.00000 0.06747 0.06753 -2.09849 D72 0.00035 0.00003 0.00000 0.07307 0.07308 0.07343 D73 2.01977 0.00002 0.00000 0.07359 0.07369 2.09347 D74 2.09916 -0.00002 0.00000 0.06821 0.06817 2.16733 D75 -2.01766 0.00001 0.00000 0.07381 0.07372 -1.94394 D76 0.00177 0.00000 0.00000 0.07433 0.07433 0.07610 D77 -0.31844 0.00008 0.00000 0.05033 0.05028 -0.26817 D78 1.76758 -0.00012 0.00000 0.04692 0.04685 1.81443 D79 -2.39101 -0.00006 0.00000 0.04649 0.04652 -2.34450 D80 0.32303 -0.00021 0.00000 -0.04814 -0.04810 0.27493 D81 -1.76316 0.00005 0.00000 -0.04418 -0.04412 -1.80728 D82 2.39609 -0.00005 0.00000 -0.04328 -0.04333 2.35276 Item Value Threshold Converged? Maximum Force 0.000635 0.000450 NO RMS Force 0.000085 0.000300 YES Maximum Displacement 0.139396 0.001800 NO RMS Displacement 0.030385 0.001200 NO Predicted change in Energy=-3.386094D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.769086 0.704411 1.526504 2 6 0 -1.093386 1.365775 0.357028 3 6 0 -1.119161 -1.366708 0.359204 4 6 0 -0.792913 -0.707060 1.530562 5 1 0 -0.288283 1.238637 2.342241 6 1 0 -0.336019 -1.252130 2.352601 7 6 0 0.711877 0.674062 -0.892753 8 1 0 0.368623 1.311946 -1.695401 9 6 0 0.718281 -0.708759 -0.863184 10 1 0 0.398309 -1.380561 -1.647934 11 1 0 -0.997619 -2.447962 0.312373 12 1 0 -0.940869 2.442170 0.297481 13 6 0 -2.105642 -0.771213 -0.624097 14 1 0 -1.894191 -1.139047 -1.637676 15 1 0 -3.107369 -1.151929 -0.382469 16 6 0 -2.125409 0.785940 -0.587768 17 1 0 -1.998241 1.203806 -1.595130 18 1 0 -3.115308 1.126098 -0.253198 19 8 0 1.782700 1.150436 -0.139153 20 8 0 1.785610 -1.138813 -0.077582 21 6 0 2.575209 0.015786 0.178477 22 1 0 3.477496 0.000551 -0.457599 23 1 0 2.850806 0.043426 1.236791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382117 0.000000 3 C 2.403055 2.732605 0.000000 4 C 1.411677 2.400856 1.383348 0.000000 5 H 1.087196 2.146025 3.377960 2.167766 0.000000 6 H 2.167495 3.377772 2.144777 1.087015 2.491246 7 C 2.836719 2.302042 3.014107 3.169281 3.432819 8 H 3.470469 2.520483 3.689186 3.978993 4.091387 9 C 3.149590 3.012432 2.302895 2.830853 3.883333 10 H 3.973283 3.713138 2.516250 3.460556 4.822147 11 H 3.385823 3.815200 1.089071 2.134626 4.267849 12 H 2.135372 1.088777 3.813549 3.385266 2.460773 13 C 2.930688 2.560075 1.514808 2.523872 4.017643 14 H 3.830958 3.300646 2.154074 3.381887 4.906329 15 H 3.543691 3.307841 2.132880 3.035507 4.591960 16 C 2.513246 1.514569 2.557966 2.914089 3.487824 17 H 3.391875 2.157757 3.346602 3.856704 4.292791 18 H 2.974881 2.125556 3.251726 3.454821 3.839406 19 O 3.079767 2.926507 3.873652 3.587760 3.233275 20 O 3.535115 3.840634 2.946254 3.069416 3.976033 21 C 3.670925 3.913175 3.948712 3.700660 3.791678 22 H 4.739782 4.839465 4.864753 4.763390 4.853148 23 H 3.691131 4.251969 4.303403 3.731784 3.536160 6 7 8 9 10 6 H 0.000000 7 C 3.916711 0.000000 8 H 4.843277 1.081186 0.000000 9 C 3.427547 1.383152 2.213164 0.000000 10 H 4.069400 2.211357 2.693090 1.081450 0.000000 11 H 2.455659 3.757890 4.476012 2.711287 2.632635 12 H 4.270505 2.697116 2.638893 3.745434 4.493475 13 C 3.496223 3.177957 3.407232 2.834715 2.772963 14 H 4.285207 3.260961 3.336319 2.758622 2.305210 15 H 3.895000 4.263950 4.458362 3.881119 3.734094 16 C 4.000177 2.855822 2.779159 3.224368 3.490965 17 H 4.937528 2.849333 2.371454 3.401932 3.524939 18 H 4.491169 3.906496 3.775217 4.293621 4.535872 19 O 4.058342 1.393380 2.108935 2.261375 3.255596 20 O 3.227994 2.259186 3.260584 1.393309 2.109278 21 C 3.848334 2.247858 3.171825 2.249045 3.166142 22 H 4.899931 2.879518 3.594023 2.877653 3.578513 23 H 3.616539 3.083452 4.045754 3.085991 4.045259 11 12 13 14 15 11 H 0.000000 12 H 4.890484 0.000000 13 C 2.217246 3.540033 0.000000 14 H 2.513920 4.180762 1.098798 0.000000 15 H 2.571682 4.251306 1.098538 1.745712 0.000000 16 C 3.541227 2.220337 1.557702 2.204846 2.182140 17 H 4.239719 2.496709 2.203438 2.345548 2.872316 18 H 4.192658 2.600669 2.181004 2.922120 2.281706 19 O 4.569740 3.045826 4.364300 4.583321 5.410440 20 O 3.100371 4.516392 3.946600 3.996853 4.902486 21 C 4.342014 4.273676 4.813924 4.960604 5.828371 22 H 5.158946 5.104273 5.638685 5.616608 6.685379 23 H 4.676745 4.584002 5.356577 5.672372 6.288937 16 17 18 19 20 16 C 0.000000 17 H 1.097980 0.000000 18 H 1.098883 1.747758 0.000000 19 O 3.950624 4.051941 4.899396 0.000000 20 O 4.388739 4.701951 5.401820 2.290079 0.000000 21 C 4.824529 5.047129 5.813873 1.419997 1.422017 22 H 5.659180 5.720620 6.691315 2.072674 2.074859 23 H 5.351921 5.734066 6.243938 2.063867 2.063955 21 22 23 21 C 0.000000 22 H 1.104059 0.000000 23 H 1.093959 1.807079 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.799126 -0.682010 1.477249 2 6 0 1.086264 -1.363286 0.309490 3 6 0 1.119338 1.368778 0.266296 4 6 0 0.826806 0.729259 1.457552 5 1 0 0.341721 -1.201411 2.315699 6 1 0 0.396353 1.289034 2.283968 7 6 0 -0.754019 -0.686282 -0.896503 8 1 0 -0.436814 -1.338187 -1.698603 9 6 0 -0.755863 0.696850 -0.889326 10 1 0 -0.457917 1.354817 -1.694211 11 1 0 0.999306 2.449506 0.205505 12 1 0 0.929168 -2.440021 0.272135 13 6 0 2.074141 0.754304 -0.736407 14 1 0 1.833202 1.106299 -1.749029 15 1 0 3.083703 1.135743 -0.531289 16 6 0 2.090865 -0.802109 -0.675283 17 1 0 1.932275 -1.235870 -1.671406 18 1 0 3.089496 -1.139899 -0.365157 19 8 0 -1.802894 -1.146995 -0.103336 20 8 0 -1.797876 1.142950 -0.079072 21 6 0 -2.582454 -0.004854 0.219449 22 1 0 -3.503465 0.002890 -0.389341 23 1 0 -2.826090 -0.014445 1.285890 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9508479 0.9987145 0.9275921 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 648.9977379167 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: "\\icnas1.cc.ic.ac.uk\em2015\Desktop\computational\EX2ENDO1-1-1-PM6-B3L.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 0.004888 0.000171 0.000599 Ang= 0.56 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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) = -500.490560138 A.U. after 13 cycles NFock= 13 Conv=0.31D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000134540 -0.000191077 0.000375835 2 6 0.000026008 0.000182887 -0.000372517 3 6 -0.000109183 0.000004253 0.000472771 4 6 0.000002317 -0.000097083 -0.000524953 5 1 -0.000003778 -0.000036218 -0.000019786 6 1 -0.000036211 -0.000033737 0.000056080 7 6 0.000274531 -0.000206962 0.000661405 8 1 0.000266238 -0.000097119 -0.000151964 9 6 0.001089666 0.000115715 -0.000026408 10 1 -0.000246596 -0.000077280 0.000194285 11 1 0.000202724 0.000037017 -0.000074663 12 1 -0.000142858 0.000043555 0.000121420 13 6 0.000180883 0.000163810 -0.000081975 14 1 -0.000140486 0.000018763 0.000019501 15 1 -0.000033055 0.000091701 0.000219034 16 6 -0.000273717 -0.000053895 0.000019651 17 1 0.000138986 -0.000063671 -0.000013225 18 1 -0.000018032 -0.000033860 -0.000134020 19 8 -0.000740780 0.000314153 0.000079824 20 8 -0.000462799 0.000668229 -0.000075198 21 6 -0.000333076 -0.000713072 -0.000767379 22 1 0.000266837 -0.000047785 0.000125547 23 1 -0.000042159 0.000011676 -0.000103263 ------------------------------------------------------------------- Cartesian Forces: Max 0.001089666 RMS 0.000290985 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000859739 RMS 0.000131934 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 5 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03864 0.00002 0.00123 0.00344 0.00450 Eigenvalues --- 0.01340 0.01443 0.01495 0.01602 0.02304 Eigenvalues --- 0.02374 0.02528 0.02831 0.03248 0.03492 Eigenvalues --- 0.03612 0.04083 0.04376 0.04653 0.05180 Eigenvalues --- 0.05193 0.05487 0.07183 0.07210 0.07496 Eigenvalues --- 0.07548 0.07939 0.08517 0.09202 0.09457 Eigenvalues --- 0.09538 0.10063 0.10645 0.10970 0.11807 Eigenvalues --- 0.11870 0.12645 0.14551 0.18614 0.18993 Eigenvalues --- 0.23196 0.25487 0.25807 0.25855 0.28660 Eigenvalues --- 0.29279 0.29900 0.30430 0.31522 0.31924 Eigenvalues --- 0.31959 0.32761 0.33994 0.35283 0.35289 Eigenvalues --- 0.35987 0.36080 0.37288 0.38799 0.39095 Eigenvalues --- 0.41511 0.41598 0.43818 Eigenvectors required to have negative eigenvalues: R8 R4 D60 D58 D67 1 0.56419 0.55626 -0.17589 0.17539 0.15535 D63 R13 D33 D3 D46 1 -0.15375 -0.12394 0.11962 -0.11628 -0.11362 RFO step: Lambda0=3.840171941D-07 Lambda=-1.25847405D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05541738 RMS(Int)= 0.00180030 Iteration 2 RMS(Cart)= 0.00233390 RMS(Int)= 0.00048115 Iteration 3 RMS(Cart)= 0.00000238 RMS(Int)= 0.00048115 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00048115 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61182 0.00032 0.00000 -0.00061 -0.00051 2.61131 R2 2.66768 -0.00005 0.00000 -0.00021 -0.00002 2.66767 R3 2.05450 -0.00004 0.00000 0.00015 0.00015 2.05466 R4 4.35023 0.00009 0.00000 0.03850 0.03848 4.38870 R5 2.05749 0.00002 0.00000 0.00034 0.00034 2.05783 R6 2.86212 0.00007 0.00000 -0.00030 -0.00032 2.86180 R7 2.61415 -0.00041 0.00000 0.00087 0.00096 2.61511 R8 4.35184 0.00002 0.00000 -0.03008 -0.03015 4.32169 R9 2.05805 -0.00001 0.00000 -0.00033 -0.00033 2.05771 R10 2.86257 0.00004 0.00000 0.00038 0.00037 2.86294 R11 2.05416 0.00004 0.00000 0.00010 0.00010 2.05426 R12 2.04315 -0.00003 0.00000 -0.00058 -0.00058 2.04257 R13 2.61378 -0.00017 0.00000 -0.00012 -0.00058 2.61319 R14 2.63311 -0.00057 0.00000 -0.00540 -0.00540 2.62771 R15 2.04364 -0.00002 0.00000 0.00012 0.00012 2.04376 R16 2.63297 -0.00086 0.00000 0.00271 0.00251 2.63548 R17 2.07643 -0.00005 0.00000 -0.00129 -0.00129 2.07514 R18 2.07594 0.00004 0.00000 0.00016 0.00016 2.07609 R19 2.94363 -0.00019 0.00000 0.00022 0.00019 2.94382 R20 2.07488 0.00001 0.00000 0.00145 0.00145 2.07633 R21 2.07659 -0.00004 0.00000 -0.00013 -0.00013 2.07646 R22 2.68340 0.00022 0.00000 0.00346 0.00378 2.68718 R23 2.68722 -0.00061 0.00000 -0.00108 -0.00090 2.68632 R24 2.08637 0.00014 0.00000 -0.00112 -0.00112 2.08525 R25 2.06728 -0.00010 0.00000 0.00104 0.00104 2.06833 A1 2.06794 -0.00010 0.00000 0.00397 0.00343 2.07137 A2 2.09845 0.00007 0.00000 -0.00412 -0.00386 2.09460 A3 2.09049 0.00003 0.00000 -0.00038 -0.00010 2.09039 A4 1.70277 -0.00011 0.00000 -0.01082 -0.01049 1.69228 A5 2.07886 0.00003 0.00000 -0.00140 -0.00131 2.07754 A6 2.09962 -0.00003 0.00000 0.01513 0.01420 2.11383 A7 1.72897 0.00007 0.00000 0.01297 0.01315 1.74212 A8 1.65154 0.00009 0.00000 -0.02316 -0.02355 1.62799 A9 2.02619 -0.00001 0.00000 -0.00476 -0.00415 2.02204 A10 1.69618 -0.00002 0.00000 0.01479 0.01509 1.71127 A11 2.07547 -0.00002 0.00000 0.00124 0.00130 2.07677 A12 2.11271 -0.00001 0.00000 -0.01391 -0.01484 2.09787 A13 1.74344 -0.00006 0.00000 -0.01300 -0.01278 1.73066 A14 1.63356 0.00003 0.00000 0.02113 0.02073 1.65430 A15 2.02090 0.00004 0.00000 0.00299 0.00356 2.02446 A16 2.06954 0.00010 0.00000 -0.00302 -0.00357 2.06597 A17 2.09029 -0.00004 0.00000 0.00047 0.00075 2.09104 A18 2.09482 -0.00005 0.00000 0.00373 0.00399 2.09881 A19 1.54759 0.00007 0.00000 -0.01930 -0.01888 1.52871 A20 1.86756 0.00001 0.00000 -0.00784 -0.00888 1.85868 A21 1.77860 -0.00007 0.00000 0.02302 0.02371 1.80231 A22 2.22331 -0.00008 0.00000 0.00355 0.00333 2.22664 A23 2.03062 -0.00005 0.00000 -0.00104 -0.00080 2.02981 A24 1.90359 0.00011 0.00000 0.00150 0.00144 1.90502 A25 1.86846 0.00001 0.00000 0.00926 0.00833 1.87679 A26 1.54242 -0.00006 0.00000 0.01697 0.01733 1.55975 A27 1.79644 -0.00012 0.00000 -0.01183 -0.01114 1.78530 A28 2.21953 0.00005 0.00000 -0.00474 -0.00491 2.21461 A29 1.90094 0.00008 0.00000 0.00207 0.00189 1.90283 A30 2.03092 -0.00004 0.00000 -0.00679 -0.00660 2.02432 A31 1.91969 0.00000 0.00000 0.00468 0.00554 1.92523 A32 1.89106 -0.00005 0.00000 -0.00919 -0.00843 1.88263 A33 1.96720 0.00013 0.00000 0.00373 0.00111 1.96831 A34 1.83626 0.00005 0.00000 0.00411 0.00372 1.83998 A35 1.93756 -0.00008 0.00000 -0.00188 -0.00119 1.93638 A36 1.90683 -0.00006 0.00000 -0.00173 -0.00088 1.90595 A37 1.96991 -0.00010 0.00000 0.00115 -0.00144 1.96847 A38 1.92592 0.00003 0.00000 -0.00601 -0.00517 1.92074 A39 1.88114 0.00008 0.00000 0.00759 0.00835 1.88949 A40 1.93647 0.00001 0.00000 0.00091 0.00158 1.93805 A41 1.90495 -0.00001 0.00000 0.00035 0.00120 1.90615 A42 1.83989 0.00000 0.00000 -0.00403 -0.00441 1.83548 A43 1.85116 -0.00035 0.00000 0.00652 0.00569 1.85685 A44 1.85071 0.00001 0.00000 0.00716 0.00584 1.85655 A45 1.87403 0.00009 0.00000 0.00343 0.00291 1.87694 A46 1.91587 0.00022 0.00000 -0.00083 -0.00062 1.91525 A47 1.91432 -0.00016 0.00000 -0.00215 -0.00211 1.91221 A48 1.91648 0.00010 0.00000 -0.00094 -0.00076 1.91573 A49 1.91198 -0.00012 0.00000 0.00261 0.00268 1.91466 A50 1.93031 -0.00012 0.00000 -0.00196 -0.00197 1.92834 D1 -1.15944 -0.00001 0.00000 0.01589 0.01621 -1.14323 D2 -2.98889 -0.00003 0.00000 0.00760 0.00749 -2.98141 D3 0.58401 0.00002 0.00000 -0.01458 -0.01503 0.56898 D4 1.73728 -0.00001 0.00000 0.01344 0.01382 1.75110 D5 -0.09217 -0.00003 0.00000 0.00516 0.00509 -0.08708 D6 -2.80245 0.00002 0.00000 -0.01702 -0.01742 -2.81987 D7 0.01739 -0.00002 0.00000 -0.02525 -0.02523 -0.00784 D8 2.90479 0.00002 0.00000 -0.01954 -0.01950 2.88529 D9 -2.88048 -0.00003 0.00000 -0.02227 -0.02230 -2.90278 D10 0.00692 0.00002 0.00000 -0.01656 -0.01657 -0.00965 D11 -3.06361 -0.00003 0.00000 0.04836 0.04836 -3.01525 D12 0.96978 0.00002 0.00000 0.05349 0.05338 1.02316 D13 -1.02742 -0.00007 0.00000 0.04480 0.04491 -0.98251 D14 -0.94815 -0.00002 0.00000 0.04728 0.04742 -0.90073 D15 3.08524 0.00004 0.00000 0.05241 0.05244 3.13768 D16 1.08804 -0.00006 0.00000 0.04372 0.04397 1.13201 D17 1.10035 0.00000 0.00000 0.03952 0.04006 1.14041 D18 -1.14945 0.00005 0.00000 0.04465 0.04508 -1.10436 D19 3.13654 -0.00004 0.00000 0.03596 0.03661 -3.11004 D20 -0.59763 0.00004 0.00000 0.10034 0.10031 -0.49732 D21 -2.77531 0.00007 0.00000 0.10293 0.10327 -2.67204 D22 1.50726 0.00002 0.00000 0.10665 0.10661 1.61387 D23 1.17471 -0.00004 0.00000 0.07648 0.07602 1.25074 D24 -1.00296 -0.00001 0.00000 0.07907 0.07898 -0.92398 D25 -3.00358 -0.00006 0.00000 0.08279 0.08233 -2.92125 D26 2.96281 0.00007 0.00000 0.07819 0.07798 3.04079 D27 0.78513 0.00011 0.00000 0.08078 0.08094 0.86607 D28 -1.21549 0.00005 0.00000 0.08450 0.08429 -1.13120 D29 1.14426 0.00005 0.00000 0.01425 0.01388 1.15814 D30 -1.74246 0.00001 0.00000 0.00902 0.00861 -1.73385 D31 2.98577 -0.00003 0.00000 0.00830 0.00840 2.99418 D32 0.09905 -0.00008 0.00000 0.00306 0.00313 0.10219 D33 -0.57678 0.00003 0.00000 -0.01708 -0.01661 -0.59339 D34 2.81968 -0.00002 0.00000 -0.02232 -0.02188 2.79780 D35 -1.02273 -0.00002 0.00000 0.05528 0.05539 -0.96734 D36 3.01644 -0.00005 0.00000 0.05213 0.05215 3.06859 D37 0.97969 0.00001 0.00000 0.05600 0.05577 1.03546 D38 -3.13649 0.00002 0.00000 0.05313 0.05314 -3.08335 D39 0.90268 -0.00002 0.00000 0.04998 0.04990 0.95258 D40 -1.13407 0.00005 0.00000 0.05385 0.05353 -1.08055 D41 1.10526 -0.00002 0.00000 0.04732 0.04694 1.15221 D42 -1.13876 -0.00006 0.00000 0.04417 0.04371 -1.09505 D43 3.10768 0.00001 0.00000 0.04804 0.04733 -3.12818 D44 2.67489 0.00002 0.00000 0.10559 0.10522 2.78011 D45 -1.60978 0.00006 0.00000 0.10790 0.10790 -1.50188 D46 0.50254 0.00003 0.00000 0.10179 0.10174 0.60428 D47 0.91895 0.00002 0.00000 0.07741 0.07749 0.99644 D48 2.91746 0.00006 0.00000 0.07971 0.08018 2.99764 D49 -1.25341 0.00003 0.00000 0.07360 0.07401 -1.17939 D50 -0.87523 0.00006 0.00000 0.08073 0.08058 -0.79465 D51 1.12328 0.00010 0.00000 0.08303 0.08326 1.20654 D52 -3.04759 0.00007 0.00000 0.07692 0.07710 -2.97049 D53 0.03094 -0.00008 0.00000 -0.06328 -0.06324 -0.03230 D54 1.79835 -0.00013 0.00000 -0.03505 -0.03537 1.76299 D55 -1.90012 0.00003 0.00000 -0.05506 -0.05528 -1.95540 D56 -1.74442 -0.00014 0.00000 -0.03239 -0.03202 -1.77644 D57 0.02299 -0.00019 0.00000 -0.00416 -0.00415 0.01885 D58 2.60771 -0.00003 0.00000 -0.02417 -0.02406 2.58365 D59 1.94224 -0.00010 0.00000 -0.03990 -0.03961 1.90263 D60 -2.57353 -0.00015 0.00000 -0.01167 -0.01174 -2.58527 D61 0.01118 0.00000 0.00000 -0.03168 -0.03165 -0.02047 D62 2.13051 0.00010 0.00000 -0.01090 -0.01158 2.11893 D63 -2.50385 0.00012 0.00000 -0.02143 -0.02128 -2.52512 D64 0.16008 0.00007 0.00000 -0.01335 -0.01328 0.14679 D65 -2.15627 -0.00013 0.00000 0.05732 0.05813 -2.09814 D66 -0.17748 -0.00014 0.00000 0.06302 0.06301 -0.11447 D67 2.47476 0.00002 0.00000 0.04578 0.04575 2.52051 D68 0.06403 -0.00001 0.00000 -0.13274 -0.13271 -0.06868 D69 2.23595 -0.00004 0.00000 -0.13912 -0.13940 2.09654 D70 -2.02720 -0.00005 0.00000 -0.14328 -0.14315 -2.17035 D71 -2.09849 -0.00005 0.00000 -0.14024 -0.13992 -2.23841 D72 0.07343 -0.00008 0.00000 -0.14661 -0.14662 -0.07319 D73 2.09347 -0.00009 0.00000 -0.15078 -0.15036 1.94310 D74 2.16733 -0.00004 0.00000 -0.14313 -0.14324 2.02409 D75 -1.94394 -0.00007 0.00000 -0.14951 -0.14993 -2.09387 D76 0.07610 -0.00007 0.00000 -0.15367 -0.15368 -0.07758 D77 -0.26817 -0.00016 0.00000 0.05235 0.05222 -0.21595 D78 1.81443 0.00013 0.00000 0.05277 0.05268 1.86711 D79 -2.34450 0.00002 0.00000 0.04842 0.04849 -2.29601 D80 0.27493 0.00021 0.00000 -0.07150 -0.07130 0.20363 D81 -1.80728 -0.00016 0.00000 -0.07199 -0.07185 -1.87913 D82 2.35276 0.00000 0.00000 -0.07064 -0.07064 2.28212 Item Value Threshold Converged? Maximum Force 0.000860 0.000450 NO RMS Force 0.000132 0.000300 YES Maximum Displacement 0.261793 0.001800 NO RMS Displacement 0.055414 0.001200 NO Predicted change in Energy=-8.958971D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.785877 0.712483 1.528290 2 6 0 -1.123369 1.370927 0.361224 3 6 0 -1.080415 -1.361196 0.354591 4 6 0 -0.758201 -0.698913 1.526177 5 1 0 -0.329510 1.260173 2.349227 6 1 0 -0.273034 -1.231095 2.340495 7 6 0 0.722337 0.705289 -0.881292 8 1 0 0.386787 1.380009 -1.656187 9 6 0 0.704422 -0.677295 -0.901088 10 1 0 0.363546 -1.310614 -1.708789 11 1 0 -0.929361 -2.438100 0.298453 12 1 0 -1.001582 2.451844 0.310074 13 6 0 -2.122305 -0.787074 -0.583539 14 1 0 -1.998273 -1.203920 -1.591862 15 1 0 -3.108438 -1.132292 -0.243934 16 6 0 -2.108939 0.770261 -0.619212 17 1 0 -1.904102 1.139892 -1.633438 18 1 0 -3.111720 1.146229 -0.373308 19 8 0 1.797298 1.136575 -0.111873 20 8 0 1.787013 -1.156566 -0.163994 21 6 0 2.567173 -0.021130 0.186595 22 1 0 3.498879 -0.011641 -0.404565 23 1 0 2.793088 -0.044986 1.257272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381845 0.000000 3 C 2.400930 2.732469 0.000000 4 C 1.411668 2.403061 1.383856 0.000000 5 H 1.087277 2.143510 3.378462 2.167764 0.000000 6 H 2.167990 3.378033 2.147698 1.087069 2.491924 7 C 2.842683 2.322402 3.007937 3.155897 3.442460 8 H 3.458558 2.520040 3.702718 3.969931 4.070723 9 C 3.170859 3.021500 2.286939 2.833963 3.922670 10 H 3.986574 3.699531 2.518952 3.478146 4.853531 11 H 3.385153 3.814481 1.088894 2.135738 4.271150 12 H 2.134469 1.088959 3.814115 3.386061 2.455586 13 C 2.914538 2.558792 1.515004 2.513852 4.000806 14 H 3.857182 3.348109 2.157749 3.393373 4.938492 15 H 3.455179 3.251587 2.126854 2.974008 4.491192 16 C 2.523013 1.514398 2.559153 2.930129 3.495427 17 H 3.380774 2.154436 3.299419 3.831117 4.284323 18 H 3.035417 2.131564 3.308054 3.542830 3.894338 19 O 3.089139 2.968003 3.838969 3.547224 3.255088 20 O 3.602350 3.890295 2.921120 3.089375 4.078796 21 C 3.685279 3.948218 3.889589 3.648559 3.835296 22 H 4.755987 4.884988 4.833999 4.724704 4.884408 23 H 3.668269 4.259853 4.189423 3.620992 3.556181 6 7 8 9 10 6 H 0.000000 7 C 3.888478 0.000000 8 H 4.819408 1.080881 0.000000 9 C 3.430739 1.382842 2.214400 0.000000 10 H 4.099788 2.208472 2.691238 1.081513 0.000000 11 H 2.461211 3.741765 4.486739 2.684880 2.640428 12 H 4.268189 2.727949 2.634878 3.764157 4.482798 13 C 3.488113 3.226111 3.484590 2.846624 2.778441 14 H 4.294254 3.398781 3.517007 2.838849 2.367117 15 H 3.837779 4.296250 4.530200 3.895738 3.772568 16 C 4.016944 2.844122 2.770516 3.176455 3.410337 17 H 4.906537 2.766366 2.303550 3.262346 3.339593 18 H 4.590701 3.892617 3.733629 4.262245 4.460612 19 O 3.988263 1.390523 2.105638 2.259948 3.254923 20 O 3.243734 2.261539 3.259062 1.394637 2.106272 21 C 3.764316 2.251997 3.180114 2.254651 3.179815 22 H 4.821799 2.906964 3.631579 2.915239 3.635745 23 H 3.461406 3.069915 4.038458 3.069342 4.037575 11 12 13 14 15 11 H 0.000000 12 H 4.890492 0.000000 13 C 2.219665 3.541914 0.000000 14 H 2.497812 4.239737 1.098117 0.000000 15 H 2.597632 4.194258 1.098620 1.747715 0.000000 16 C 3.539363 2.217552 1.557800 2.203562 2.181636 17 H 4.181430 2.512568 2.205244 2.346072 2.923007 18 H 4.249868 2.573776 2.181926 2.871905 2.282194 19 O 4.514570 3.121170 4.391603 4.698366 5.406611 20 O 3.038894 4.584935 3.949089 4.045916 4.896164 21 C 4.252060 4.343601 4.813624 5.040357 5.799362 22 H 5.098161 5.180118 5.677238 5.748903 6.703603 23 H 4.528019 4.640136 5.300978 5.693666 6.185779 16 17 18 19 20 16 C 0.000000 17 H 1.098745 0.000000 18 H 1.098814 1.745368 0.000000 19 O 3.956042 4.001941 4.915984 0.000000 20 O 4.370163 4.588825 5.417035 2.293756 0.000000 21 C 4.810577 4.965158 5.824608 1.421996 1.421540 22 H 5.666133 5.659360 6.711308 2.073510 2.073454 23 H 5.311844 5.641252 6.240556 2.064519 2.065864 21 22 23 21 C 0.000000 22 H 1.103465 0.000000 23 H 1.094512 1.805811 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.830511 -0.739445 1.454226 2 6 0 1.132165 -1.370693 0.262578 3 6 0 1.071897 1.360593 0.315789 4 6 0 0.793940 0.671452 1.483213 5 1 0 0.405817 -1.307545 2.278283 6 1 0 0.333473 1.182896 2.324709 7 6 0 -0.758935 -0.691844 -0.902094 8 1 0 -0.445760 -1.347669 -1.702168 9 6 0 -0.750364 0.690941 -0.892938 10 1 0 -0.441177 1.343561 -1.698022 11 1 0 0.912277 2.437362 0.287833 12 1 0 1.015478 -2.451112 0.192504 13 6 0 2.084797 0.813727 -0.669204 14 1 0 1.923876 1.250922 -1.663601 15 1 0 3.079746 1.158568 -0.355953 16 6 0 2.079978 -0.742561 -0.737673 17 1 0 1.843025 -1.092088 -1.752031 18 1 0 3.092890 -1.116630 -0.534023 19 8 0 -1.804336 -1.146801 -0.106038 20 8 0 -1.810195 1.146945 -0.109465 21 6 0 -2.570832 -0.001072 0.243049 22 1 0 -3.522059 -0.004569 -0.316228 23 1 0 -2.760283 -0.001438 1.321039 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9459101 0.9981289 0.9277652 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 648.7608433159 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: "\\icnas1.cc.ic.ac.uk\em2015\Desktop\computational\EX2ENDO1-1-1-PM6-B3L.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999865 -0.015825 -0.000295 -0.004339 Ang= -1.88 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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) = -500.490518043 A.U. after 13 cycles NFock= 13 Conv=0.28D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000121962 -0.000115433 0.000284797 2 6 0.000062088 0.000225155 -0.000275552 3 6 -0.000189457 -0.000086706 0.000507283 4 6 0.000042639 -0.000109573 -0.000545778 5 1 0.000030035 -0.000033830 -0.000027229 6 1 -0.000019495 -0.000023923 0.000049135 7 6 0.000415404 -0.000244165 0.000369639 8 1 0.000061788 -0.000074045 -0.000054759 9 6 0.001300764 0.000105825 0.000033642 10 1 -0.000114065 -0.000054229 0.000129687 11 1 0.000067364 0.000020155 -0.000008742 12 1 0.000038252 0.000017316 0.000052127 13 6 0.000174573 0.000228522 -0.000089642 14 1 0.000098270 0.000121900 0.000034371 15 1 -0.000063868 0.000046649 0.000022962 16 6 -0.000227343 -0.000067372 -0.000071119 17 1 -0.000077410 -0.000020141 -0.000012107 18 1 0.000013660 -0.000139380 0.000110200 19 8 -0.000884026 -0.000061661 0.000181495 20 8 -0.001031595 0.000585858 0.000180724 21 6 -0.000187910 -0.000319944 -0.000906939 22 1 0.000317953 -0.000020404 0.000143916 23 1 0.000050416 0.000019429 -0.000108110 ------------------------------------------------------------------- Cartesian Forces: Max 0.001300764 RMS 0.000308438 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001015372 RMS 0.000138329 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 --- -0.03862 0.00072 0.00125 0.00348 0.00456 Eigenvalues --- 0.01340 0.01443 0.01495 0.01602 0.02304 Eigenvalues --- 0.02376 0.02529 0.02831 0.03248 0.03494 Eigenvalues --- 0.03613 0.04083 0.04377 0.04654 0.05180 Eigenvalues --- 0.05192 0.05487 0.07183 0.07211 0.07496 Eigenvalues --- 0.07549 0.07943 0.08517 0.09207 0.09471 Eigenvalues --- 0.09546 0.10078 0.10646 0.10972 0.11807 Eigenvalues --- 0.11871 0.12662 0.14552 0.18623 0.18997 Eigenvalues --- 0.23302 0.25489 0.25855 0.25940 0.28661 Eigenvalues --- 0.29459 0.29905 0.30431 0.31523 0.31924 Eigenvalues --- 0.32005 0.32763 0.33997 0.35283 0.35290 Eigenvalues --- 0.35988 0.36081 0.37375 0.38799 0.39109 Eigenvalues --- 0.41519 0.41640 0.43818 Eigenvectors required to have negative eigenvalues: R8 R4 D58 D60 D67 1 0.56433 0.55632 0.17539 -0.17529 0.15668 D63 R13 D33 D3 D46 1 -0.15364 -0.12405 0.11832 -0.11746 -0.11260 RFO step: Lambda0=7.183801353D-07 Lambda=-1.52178604D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03087286 RMS(Int)= 0.00071996 Iteration 2 RMS(Cart)= 0.00094213 RMS(Int)= 0.00021867 Iteration 3 RMS(Cart)= 0.00000056 RMS(Int)= 0.00021867 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61131 0.00022 0.00000 0.00184 0.00186 2.61317 R2 2.66767 -0.00002 0.00000 -0.00039 -0.00035 2.66732 R3 2.05466 -0.00003 0.00000 -0.00037 -0.00037 2.05429 R4 4.38870 -0.00003 0.00000 -0.03756 -0.03758 4.35112 R5 2.05783 0.00002 0.00000 -0.00002 -0.00002 2.05781 R6 2.86180 0.00010 0.00000 0.00071 0.00073 2.86253 R7 2.61511 -0.00041 0.00000 -0.00209 -0.00208 2.61303 R8 4.32169 0.00003 0.00000 0.02491 0.02487 4.34656 R9 2.05771 -0.00001 0.00000 0.00003 0.00003 2.05775 R10 2.86294 0.00003 0.00000 -0.00047 -0.00045 2.86250 R11 2.05426 0.00004 0.00000 0.00006 0.00006 2.05433 R12 2.04257 -0.00003 0.00000 0.00089 0.00089 2.04346 R13 2.61319 -0.00027 0.00000 0.00076 0.00066 2.61385 R14 2.62771 -0.00070 0.00000 0.00341 0.00348 2.63118 R15 2.04376 -0.00003 0.00000 -0.00030 -0.00030 2.04347 R16 2.63548 -0.00102 0.00000 -0.00365 -0.00372 2.63176 R17 2.07514 -0.00006 0.00000 0.00036 0.00036 2.07550 R18 2.07609 0.00005 0.00000 0.00019 0.00019 2.07628 R19 2.94382 -0.00024 0.00000 -0.00059 -0.00053 2.94329 R20 2.07633 0.00000 0.00000 -0.00059 -0.00059 2.07574 R21 2.07646 -0.00004 0.00000 -0.00026 -0.00026 2.07620 R22 2.68718 0.00001 0.00000 -0.00254 -0.00248 2.68470 R23 2.68632 -0.00034 0.00000 -0.00251 -0.00256 2.68377 R24 2.08525 0.00019 0.00000 0.00193 0.00193 2.08717 R25 2.06833 -0.00009 0.00000 -0.00160 -0.00160 2.06673 A1 2.07137 -0.00008 0.00000 -0.00216 -0.00222 2.06915 A2 2.09460 0.00006 0.00000 0.00185 0.00188 2.09648 A3 2.09039 0.00002 0.00000 -0.00016 -0.00013 2.09027 A4 1.69228 -0.00014 0.00000 0.00525 0.00535 1.69763 A5 2.07754 0.00002 0.00000 -0.00066 -0.00068 2.07686 A6 2.11383 -0.00004 0.00000 -0.00656 -0.00680 2.10703 A7 1.74212 0.00004 0.00000 -0.00471 -0.00467 1.73745 A8 1.62799 0.00009 0.00000 0.01432 0.01422 1.64221 A9 2.02204 0.00002 0.00000 0.00125 0.00138 2.02342 A10 1.71127 -0.00007 0.00000 -0.01172 -0.01163 1.69963 A11 2.07677 -0.00003 0.00000 0.00041 0.00039 2.07715 A12 2.09787 0.00000 0.00000 0.00746 0.00720 2.10508 A13 1.73066 -0.00001 0.00000 0.00441 0.00446 1.73511 A14 1.65430 0.00002 0.00000 -0.00931 -0.00939 1.64491 A15 2.02446 0.00005 0.00000 -0.00053 -0.00041 2.02405 A16 2.06597 0.00010 0.00000 0.00289 0.00281 2.06879 A17 2.09104 -0.00004 0.00000 -0.00076 -0.00072 2.09032 A18 2.09881 -0.00005 0.00000 -0.00186 -0.00182 2.09699 A19 1.52871 0.00003 0.00000 0.01505 0.01514 1.54385 A20 1.85868 0.00006 0.00000 0.00942 0.00922 1.86790 A21 1.80231 -0.00017 0.00000 -0.01541 -0.01509 1.78722 A22 2.22664 -0.00003 0.00000 -0.00525 -0.00534 2.22131 A23 2.02981 -0.00001 0.00000 0.00232 0.00253 2.03234 A24 1.90502 0.00007 0.00000 -0.00298 -0.00325 1.90177 A25 1.87679 -0.00001 0.00000 -0.00771 -0.00785 1.86894 A26 1.55975 -0.00002 0.00000 -0.01368 -0.01361 1.54614 A27 1.78530 -0.00021 0.00000 -0.00125 -0.00093 1.78438 A28 2.21461 0.00001 0.00000 0.00647 0.00641 2.22102 A29 1.90283 0.00012 0.00000 -0.00054 -0.00098 1.90185 A30 2.02432 -0.00002 0.00000 0.00761 0.00772 2.03204 A31 1.92523 0.00000 0.00000 -0.00235 -0.00218 1.92305 A32 1.88263 -0.00004 0.00000 0.00259 0.00273 1.88536 A33 1.96831 0.00013 0.00000 0.00157 0.00106 1.96937 A34 1.83998 0.00007 0.00000 -0.00106 -0.00113 1.83885 A35 1.93638 -0.00009 0.00000 0.00004 0.00018 1.93656 A36 1.90595 -0.00007 0.00000 -0.00088 -0.00072 1.90523 A37 1.96847 -0.00008 0.00000 0.00114 0.00062 1.96909 A38 1.92074 0.00004 0.00000 0.00143 0.00159 1.92234 A39 1.88949 0.00008 0.00000 -0.00304 -0.00288 1.88661 A40 1.93805 -0.00002 0.00000 -0.00142 -0.00127 1.93678 A41 1.90615 -0.00003 0.00000 -0.00092 -0.00076 1.90539 A42 1.83548 0.00001 0.00000 0.00284 0.00276 1.83824 A43 1.85685 -0.00020 0.00000 -0.00755 -0.00871 1.84814 A44 1.85655 0.00000 0.00000 -0.00669 -0.00819 1.84835 A45 1.87694 -0.00006 0.00000 -0.00285 -0.00389 1.87305 A46 1.91525 0.00025 0.00000 0.00258 0.00285 1.91810 A47 1.91221 -0.00014 0.00000 -0.00063 -0.00040 1.91180 A48 1.91573 0.00021 0.00000 0.00214 0.00239 1.91812 A49 1.91466 -0.00008 0.00000 -0.00239 -0.00213 1.91253 A50 1.92834 -0.00018 0.00000 0.00105 0.00104 1.92938 D1 -1.14323 -0.00003 0.00000 -0.00792 -0.00781 -1.15104 D2 -2.98141 -0.00001 0.00000 -0.00538 -0.00538 -2.98678 D3 0.56898 -0.00002 0.00000 0.01100 0.01091 0.57990 D4 1.75110 -0.00003 0.00000 -0.01004 -0.00994 1.74116 D5 -0.08708 0.00000 0.00000 -0.00750 -0.00751 -0.09458 D6 -2.81987 -0.00001 0.00000 0.00888 0.00878 -2.81109 D7 -0.00784 0.00002 0.00000 0.00577 0.00577 -0.00207 D8 2.88529 0.00004 0.00000 0.00673 0.00672 2.89201 D9 -2.90278 0.00000 0.00000 0.00760 0.00760 -2.89518 D10 -0.00965 0.00003 0.00000 0.00855 0.00855 -0.00110 D11 -3.01525 -0.00004 0.00000 -0.02074 -0.02066 -3.03591 D12 1.02316 -0.00002 0.00000 -0.02210 -0.02223 1.00094 D13 -0.98251 -0.00005 0.00000 -0.01579 -0.01561 -0.99812 D14 -0.90073 -0.00004 0.00000 -0.02115 -0.02107 -0.92180 D15 3.13768 -0.00003 0.00000 -0.02251 -0.02263 3.11505 D16 1.13201 -0.00005 0.00000 -0.01620 -0.01602 1.11599 D17 1.14041 0.00001 0.00000 -0.01739 -0.01721 1.12320 D18 -1.10436 0.00002 0.00000 -0.01874 -0.01877 -1.12313 D19 -3.11004 0.00000 0.00000 -0.01244 -0.01215 -3.12219 D20 -0.49732 -0.00001 0.00000 -0.04603 -0.04601 -0.54333 D21 -2.67204 0.00004 0.00000 -0.04609 -0.04601 -2.71805 D22 1.61387 -0.00004 0.00000 -0.04855 -0.04855 1.56533 D23 1.25074 -0.00012 0.00000 -0.03200 -0.03207 1.21867 D24 -0.92398 -0.00007 0.00000 -0.03206 -0.03207 -0.95605 D25 -2.92125 -0.00015 0.00000 -0.03452 -0.03461 -2.95586 D26 3.04079 -0.00002 0.00000 -0.02979 -0.02981 3.01098 D27 0.86607 0.00003 0.00000 -0.02985 -0.02981 0.83626 D28 -1.13120 -0.00005 0.00000 -0.03231 -0.03235 -1.16355 D29 1.15814 0.00003 0.00000 -0.00471 -0.00482 1.15332 D30 -1.73385 0.00001 0.00000 -0.00583 -0.00594 -1.73979 D31 2.99418 -0.00003 0.00000 -0.00656 -0.00656 2.98762 D32 0.10219 -0.00006 0.00000 -0.00769 -0.00768 0.09451 D33 -0.59339 0.00005 0.00000 0.01169 0.01177 -0.58162 D34 2.79780 0.00002 0.00000 0.01056 0.01066 2.80846 D35 -0.96734 -0.00007 0.00000 -0.02463 -0.02450 -0.99184 D36 3.06859 -0.00007 0.00000 -0.02433 -0.02435 3.04424 D37 1.03546 -0.00003 0.00000 -0.02877 -0.02900 1.00646 D38 -3.08335 -0.00002 0.00000 -0.02301 -0.02288 -3.10622 D39 0.95258 -0.00003 0.00000 -0.02270 -0.02272 0.92986 D40 -1.08055 0.00002 0.00000 -0.02715 -0.02738 -1.10793 D41 1.15221 -0.00008 0.00000 -0.02115 -0.02111 1.13110 D42 -1.09505 -0.00008 0.00000 -0.02085 -0.02096 -1.11601 D43 -3.12818 -0.00004 0.00000 -0.02530 -0.02562 3.12939 D44 2.78011 -0.00008 0.00000 -0.04758 -0.04766 2.73245 D45 -1.50188 -0.00002 0.00000 -0.04864 -0.04864 -1.55052 D46 0.60428 -0.00006 0.00000 -0.04699 -0.04702 0.55726 D47 0.99644 -0.00001 0.00000 -0.02966 -0.02965 0.96680 D48 2.99764 0.00005 0.00000 -0.03071 -0.03062 2.96701 D49 -1.17939 0.00001 0.00000 -0.02907 -0.02900 -1.20839 D50 -0.79465 -0.00002 0.00000 -0.02971 -0.02974 -0.82439 D51 1.20654 0.00004 0.00000 -0.03076 -0.03072 1.17582 D52 -2.97049 0.00000 0.00000 -0.02912 -0.02909 -2.99958 D53 -0.03230 -0.00001 0.00000 0.02701 0.02704 -0.00526 D54 1.76299 -0.00004 0.00000 0.00532 0.00525 1.76824 D55 -1.95540 0.00018 0.00000 0.03244 0.03232 -1.92308 D56 -1.77644 -0.00008 0.00000 0.00137 0.00149 -1.77495 D57 0.01885 -0.00010 0.00000 -0.02032 -0.02030 -0.00145 D58 2.58365 0.00011 0.00000 0.00680 0.00677 2.59042 D59 1.90263 -0.00014 0.00000 0.01251 0.01266 1.91529 D60 -2.58527 -0.00017 0.00000 -0.00918 -0.00913 -2.59440 D61 -0.02047 0.00004 0.00000 0.01794 0.01794 -0.00253 D62 2.11893 0.00013 0.00000 0.03940 0.03917 2.15810 D63 -2.52512 0.00007 0.00000 0.04941 0.04946 -2.47566 D64 0.14679 0.00012 0.00000 0.03729 0.03717 0.18396 D65 -2.09814 -0.00016 0.00000 -0.05622 -0.05592 -2.15406 D66 -0.11447 -0.00022 0.00000 -0.06571 -0.06557 -0.18004 D67 2.52051 -0.00003 0.00000 -0.04194 -0.04188 2.47862 D68 -0.06868 0.00008 0.00000 0.05942 0.05943 -0.00924 D69 2.09654 0.00006 0.00000 0.06107 0.06102 2.15756 D70 -2.17035 0.00005 0.00000 0.06316 0.06320 -2.10715 D71 -2.23841 0.00005 0.00000 0.06132 0.06137 -2.17703 D72 -0.07319 0.00003 0.00000 0.06296 0.06296 -0.01023 D73 1.94310 0.00002 0.00000 0.06506 0.06514 2.00824 D74 2.02409 0.00006 0.00000 0.06310 0.06307 2.08716 D75 -2.09387 0.00004 0.00000 0.06474 0.06466 -2.02921 D76 -0.07758 0.00003 0.00000 0.06684 0.06684 -0.01074 D77 -0.21595 -0.00024 0.00000 -0.07787 -0.07784 -0.29379 D78 1.86711 0.00013 0.00000 -0.07552 -0.07566 1.79145 D79 -2.29601 -0.00003 0.00000 -0.07299 -0.07281 -2.36882 D80 0.20363 0.00029 0.00000 0.08862 0.08865 0.29228 D81 -1.87913 -0.00011 0.00000 0.08599 0.08617 -1.79296 D82 2.28212 0.00004 0.00000 0.08485 0.08472 2.36684 Item Value Threshold Converged? Maximum Force 0.001015 0.000450 NO RMS Force 0.000138 0.000300 YES Maximum Displacement 0.144062 0.001800 NO RMS Displacement 0.030906 0.001200 NO Predicted change in Energy=-8.573414D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.785807 0.707553 1.528655 2 6 0 -1.109918 1.367105 0.357262 3 6 0 -1.104487 -1.365828 0.358882 4 6 0 -0.781726 -0.703924 1.529232 5 1 0 -0.320965 1.248883 2.348795 6 1 0 -0.312866 -1.241942 2.349291 7 6 0 0.717180 0.693492 -0.871371 8 1 0 0.389046 1.350608 -1.665004 9 6 0 0.715386 -0.689696 -0.874557 10 1 0 0.384327 -1.342051 -1.670902 11 1 0 -0.964504 -2.444426 0.306327 12 1 0 -0.975109 2.446387 0.304521 13 6 0 -2.116513 -0.780589 -0.604351 14 1 0 -1.951450 -1.177710 -1.614957 15 1 0 -3.112624 -1.138812 -0.310029 16 6 0 -2.114596 0.776917 -0.610659 17 1 0 -1.938216 1.165696 -1.622734 18 1 0 -3.112814 1.140074 -0.329998 19 8 0 1.781885 1.142794 -0.094708 20 8 0 1.781081 -1.145526 -0.102523 21 6 0 2.577681 -0.002885 0.174485 22 1 0 3.471103 -0.001054 -0.474883 23 1 0 2.869322 -0.006203 1.228543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382831 0.000000 3 C 2.401840 2.732940 0.000000 4 C 1.411482 2.402163 1.382755 0.000000 5 H 1.087081 2.145374 3.377925 2.167357 0.000000 6 H 2.167405 3.377958 2.145633 1.087102 2.490838 7 C 2.831835 2.302515 3.012108 3.156324 3.428655 8 H 3.463128 2.517285 3.702132 3.974286 4.077383 9 C 3.159322 3.013228 2.300102 2.831916 3.901552 10 H 3.975834 3.699424 2.517371 3.465219 4.834081 11 H 3.385409 3.814645 1.088913 2.135007 4.269233 12 H 2.134920 1.088947 3.814798 3.385524 2.457840 13 C 2.921482 2.559399 1.514767 2.517878 4.007970 14 H 3.846458 3.327748 2.156102 3.388016 4.925258 15 H 3.493408 3.276543 2.128754 3.000849 4.534732 16 C 2.519356 1.514784 2.559626 2.923792 3.492597 17 H 3.386620 2.155696 3.321223 3.842894 4.288994 18 H 3.009424 2.129663 3.284430 3.505857 3.870684 19 O 3.068841 2.935492 3.850984 3.552415 3.225514 20 O 3.561398 3.857796 2.930517 3.070116 4.020044 21 C 3.694800 3.938104 3.930646 3.689500 3.833627 22 H 4.757895 4.852842 4.847040 4.753636 4.890325 23 H 3.736239 4.298774 4.289062 3.729260 3.606680 6 7 8 9 10 6 H 0.000000 7 C 3.896096 0.000000 8 H 4.829965 1.081354 0.000000 9 C 3.428626 1.383192 2.212271 0.000000 10 H 4.081427 2.212120 2.692669 1.081356 0.000000 11 H 2.458517 3.749875 4.485591 2.701036 2.635149 12 H 4.268890 2.705403 2.634517 3.752734 4.483595 13 C 3.491417 3.205313 3.456126 2.846213 2.776143 14 H 4.290029 3.343038 3.445695 2.810403 2.342219 15 H 3.862806 4.282504 4.504982 3.895390 3.757918 16 C 4.010402 2.844975 2.776506 3.198342 3.443654 17 H 4.920922 2.799759 2.334979 3.323229 3.418379 18 H 4.548879 3.893761 3.753610 4.277817 4.493213 19 O 4.006006 1.392363 2.109269 2.259116 3.257608 20 O 3.225725 2.259424 3.257268 1.392668 2.109349 21 C 3.823651 2.245043 3.163192 2.245070 3.163797 22 H 4.882026 2.867698 3.569658 2.868439 3.571683 23 H 3.592972 3.087220 4.045407 3.087010 4.045549 11 12 13 14 15 11 H 0.000000 12 H 4.890826 0.000000 13 C 2.219192 3.541501 0.000000 14 H 2.503990 4.215652 1.098306 0.000000 15 H 2.588232 4.219040 1.098721 1.747192 0.000000 16 C 3.541274 2.218810 1.557519 2.203588 2.180930 17 H 4.207419 2.506404 2.203842 2.343456 2.900549 18 H 4.227149 2.584348 2.181016 2.893442 2.278973 19 O 4.535596 3.075671 4.376831 4.651203 5.404472 20 O 3.064724 4.545779 3.946675 4.027440 4.898107 21 C 4.304135 4.317193 4.821500 5.009525 5.822771 22 H 5.123960 5.134806 5.643216 5.664659 6.683348 23 H 4.636123 4.652813 5.368215 5.718196 6.279625 16 17 18 19 20 16 C 0.000000 17 H 1.098434 0.000000 18 H 1.098678 1.746856 0.000000 19 O 3.947485 4.021758 4.900352 0.000000 20 O 4.373818 4.635294 5.406100 2.288334 0.000000 21 C 4.820996 4.998890 5.826027 1.420682 1.420188 22 H 5.641251 5.651513 6.683646 2.075182 2.074763 23 H 5.369859 5.711003 6.287206 2.062452 2.062538 21 22 23 21 C 0.000000 22 H 1.104484 0.000000 23 H 1.093666 1.806606 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.815934 -0.710969 1.464757 2 6 0 1.106453 -1.367144 0.282702 3 6 0 1.099000 1.365770 0.291786 4 6 0 0.810801 0.700497 1.469225 5 1 0 0.375471 -1.254859 2.296576 6 1 0 0.365502 1.235948 2.303966 7 6 0 -0.756001 -0.691803 -0.890650 8 1 0 -0.450512 -1.346539 -1.695215 9 6 0 -0.755350 0.691389 -0.890189 10 1 0 -0.448008 1.346129 -1.694048 11 1 0 0.956734 2.444387 0.246194 12 1 0 0.970990 -2.446395 0.231006 13 6 0 2.083122 0.783932 -0.701937 14 1 0 1.888532 1.183592 -1.706269 15 1 0 3.087075 1.142205 -0.435655 16 6 0 2.082204 -0.773553 -0.712351 17 1 0 1.876855 -1.159795 -1.719925 18 1 0 3.088413 -1.136618 -0.461714 19 8 0 -1.797405 -1.144052 -0.084657 20 8 0 -1.798562 1.144282 -0.086374 21 6 0 -2.585932 0.000245 0.210551 22 1 0 -3.497800 -0.000611 -0.412650 23 1 0 -2.846899 0.000526 1.272624 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9528538 0.9990519 0.9275317 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 649.1400756535 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: "\\icnas1.cc.ic.ac.uk\em2015\Desktop\computational\EX2ENDO1-1-1-PM6-B3L.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999963 0.008236 0.000318 0.002536 Ang= 0.99 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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) = -500.490613326 A.U. after 12 cycles NFock= 12 Conv=0.83D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000026773 0.000038113 -0.000056086 2 6 0.000029613 -0.000084963 0.000086119 3 6 0.000028110 0.000050615 -0.000033667 4 6 -0.000004954 -0.000004088 0.000061043 5 1 0.000018938 0.000005383 -0.000003556 6 1 0.000016831 0.000005208 -0.000010710 7 6 -0.000135583 -0.000019580 -0.000141305 8 1 -0.000032962 -0.000007995 -0.000002909 9 6 -0.000116653 0.000038290 -0.000052612 10 1 0.000026781 0.000014068 -0.000032668 11 1 -0.000031678 -0.000004539 0.000013812 12 1 0.000008432 -0.000003601 -0.000006385 13 6 -0.000024708 -0.000076009 0.000041930 14 1 0.000004055 -0.000025668 -0.000006367 15 1 0.000009525 -0.000038328 -0.000036563 16 6 0.000040456 0.000064493 0.000019952 17 1 -0.000020219 0.000033810 0.000003040 18 1 0.000002949 0.000036369 0.000006299 19 8 0.000135021 -0.000021433 0.000079693 20 8 0.000019330 -0.000145403 0.000086708 21 6 0.000092266 0.000148589 0.000027730 22 1 -0.000038030 0.000012671 -0.000049544 23 1 -0.000000748 -0.000016002 0.000006047 ------------------------------------------------------------------- Cartesian Forces: Max 0.000148589 RMS 0.000054058 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000149438 RMS 0.000025669 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 7 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03860 0.00081 0.00139 0.00348 0.00465 Eigenvalues --- 0.01341 0.01444 0.01494 0.01602 0.02304 Eigenvalues --- 0.02380 0.02531 0.02832 0.03248 0.03491 Eigenvalues --- 0.03615 0.04083 0.04377 0.04654 0.05181 Eigenvalues --- 0.05193 0.05487 0.07184 0.07209 0.07496 Eigenvalues --- 0.07548 0.07942 0.08517 0.09210 0.09457 Eigenvalues --- 0.09545 0.10067 0.10646 0.10970 0.11808 Eigenvalues --- 0.11871 0.12642 0.14554 0.18621 0.18991 Eigenvalues --- 0.23165 0.25489 0.25791 0.25866 0.28667 Eigenvalues --- 0.29216 0.29899 0.30431 0.31523 0.31924 Eigenvalues --- 0.31954 0.32765 0.33999 0.35282 0.35289 Eigenvalues --- 0.35988 0.36081 0.37295 0.38799 0.39098 Eigenvalues --- 0.41525 0.41593 0.43819 Eigenvectors required to have negative eigenvalues: R8 R4 D60 D58 D67 1 0.56242 0.55852 -0.17530 0.17524 0.15642 D63 R13 D33 D3 D46 1 -0.15577 -0.12375 0.11845 -0.11725 -0.11306 RFO step: Lambda0=2.890231891D-09 Lambda=-3.62375821D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00532383 RMS(Int)= 0.00002103 Iteration 2 RMS(Cart)= 0.00002812 RMS(Int)= 0.00000534 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000534 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61317 -0.00007 0.00000 -0.00027 -0.00027 2.61290 R2 2.66732 0.00000 0.00000 0.00003 0.00003 2.66734 R3 2.05429 0.00000 0.00000 -0.00001 -0.00001 2.05427 R4 4.35112 -0.00002 0.00000 -0.00271 -0.00271 4.34841 R5 2.05781 0.00000 0.00000 -0.00002 -0.00002 2.05779 R6 2.86253 -0.00003 0.00000 -0.00004 -0.00004 2.86249 R7 2.61303 0.00003 0.00000 -0.00011 -0.00011 2.61292 R8 4.34656 0.00000 0.00000 0.00203 0.00203 4.34859 R9 2.05775 0.00000 0.00000 0.00004 0.00004 2.05779 R10 2.86250 -0.00001 0.00000 -0.00004 -0.00004 2.86245 R11 2.05433 -0.00001 0.00000 -0.00006 -0.00006 2.05427 R12 2.04346 0.00000 0.00000 0.00005 0.00005 2.04352 R13 2.61385 -0.00001 0.00000 0.00000 -0.00001 2.61385 R14 2.63118 0.00015 0.00000 0.00124 0.00124 2.63243 R15 2.04347 0.00000 0.00000 0.00005 0.00005 2.04352 R16 2.63176 0.00014 0.00000 0.00050 0.00049 2.63225 R17 2.07550 0.00002 0.00000 0.00018 0.00018 2.07568 R18 2.07628 -0.00001 0.00000 -0.00004 -0.00004 2.07624 R19 2.94329 0.00010 0.00000 0.00036 0.00036 2.94365 R20 2.07574 0.00001 0.00000 -0.00005 -0.00005 2.07569 R21 2.07620 0.00001 0.00000 0.00005 0.00005 2.07625 R22 2.68470 -0.00005 0.00000 -0.00078 -0.00077 2.68393 R23 2.68377 0.00012 0.00000 0.00055 0.00055 2.68431 R24 2.08717 -0.00001 0.00000 0.00016 0.00016 2.08733 R25 2.06673 0.00001 0.00000 -0.00020 -0.00020 2.06652 A1 2.06915 0.00001 0.00000 -0.00022 -0.00023 2.06892 A2 2.09648 -0.00001 0.00000 0.00017 0.00017 2.09665 A3 2.09027 0.00000 0.00000 0.00004 0.00004 2.09031 A4 1.69763 0.00002 0.00000 0.00087 0.00087 1.69850 A5 2.07686 -0.00001 0.00000 0.00002 0.00002 2.07688 A6 2.10703 0.00003 0.00000 -0.00058 -0.00058 2.10645 A7 1.73745 -0.00001 0.00000 -0.00094 -0.00094 1.73651 A8 1.64221 -0.00002 0.00000 0.00117 0.00117 1.64338 A9 2.02342 -0.00002 0.00000 0.00008 0.00009 2.02350 A10 1.69963 0.00001 0.00000 -0.00127 -0.00126 1.69837 A11 2.07715 0.00000 0.00000 -0.00026 -0.00026 2.07689 A12 2.10508 0.00002 0.00000 0.00140 0.00140 2.10647 A13 1.73511 0.00001 0.00000 0.00131 0.00131 1.73642 A14 1.64491 -0.00001 0.00000 -0.00148 -0.00148 1.64343 A15 2.02405 -0.00002 0.00000 -0.00052 -0.00051 2.02354 A16 2.06879 -0.00001 0.00000 0.00014 0.00014 2.06893 A17 2.09032 0.00001 0.00000 -0.00004 -0.00004 2.09027 A18 2.09699 0.00001 0.00000 -0.00033 -0.00032 2.09666 A19 1.54385 0.00000 0.00000 0.00148 0.00148 1.54533 A20 1.86790 0.00001 0.00000 0.00054 0.00053 1.86844 A21 1.78722 -0.00001 0.00000 -0.00234 -0.00233 1.78489 A22 2.22131 0.00001 0.00000 -0.00012 -0.00012 2.22119 A23 2.03234 0.00001 0.00000 0.00051 0.00051 2.03285 A24 1.90177 -0.00001 0.00000 -0.00036 -0.00036 1.90141 A25 1.86894 -0.00001 0.00000 -0.00055 -0.00056 1.86838 A26 1.54614 0.00001 0.00000 -0.00095 -0.00095 1.54519 A27 1.78438 0.00000 0.00000 0.00032 0.00033 1.78471 A28 2.22102 -0.00001 0.00000 0.00018 0.00019 2.22121 A29 1.90185 0.00000 0.00000 -0.00035 -0.00036 1.90149 A30 2.03204 0.00000 0.00000 0.00091 0.00091 2.03295 A31 1.92305 0.00000 0.00000 -0.00055 -0.00055 1.92250 A32 1.88536 0.00001 0.00000 0.00072 0.00072 1.88609 A33 1.96937 -0.00004 0.00000 -0.00024 -0.00025 1.96912 A34 1.83885 -0.00002 0.00000 -0.00060 -0.00060 1.83825 A35 1.93656 0.00003 0.00000 0.00021 0.00022 1.93678 A36 1.90523 0.00002 0.00000 0.00046 0.00047 1.90570 A37 1.96909 0.00000 0.00000 0.00003 0.00002 1.96910 A38 1.92234 -0.00001 0.00000 0.00014 0.00014 1.92248 A39 1.88661 -0.00001 0.00000 -0.00052 -0.00052 1.88609 A40 1.93678 0.00002 0.00000 0.00003 0.00003 1.93681 A41 1.90539 0.00002 0.00000 0.00032 0.00032 1.90571 A42 1.83824 -0.00001 0.00000 -0.00001 -0.00001 1.83823 A43 1.84814 0.00003 0.00000 -0.00137 -0.00139 1.84674 A44 1.84835 -0.00002 0.00000 -0.00169 -0.00173 1.84662 A45 1.87305 0.00000 0.00000 -0.00064 -0.00066 1.87239 A46 1.91810 -0.00003 0.00000 -0.00011 -0.00010 1.91800 A47 1.91180 0.00002 0.00000 0.00044 0.00044 1.91225 A48 1.91812 0.00000 0.00000 -0.00009 -0.00008 1.91803 A49 1.91253 -0.00001 0.00000 -0.00056 -0.00055 1.91198 A50 1.92938 0.00003 0.00000 0.00091 0.00091 1.93029 D1 -1.15104 0.00001 0.00000 -0.00129 -0.00129 -1.15233 D2 -2.98678 0.00000 0.00000 -0.00072 -0.00072 -2.98751 D3 0.57990 0.00000 0.00000 0.00051 0.00051 0.58040 D4 1.74116 0.00000 0.00000 -0.00135 -0.00134 1.73981 D5 -0.09458 0.00000 0.00000 -0.00078 -0.00078 -0.09536 D6 -2.81109 -0.00001 0.00000 0.00045 0.00045 -2.81064 D7 -0.00207 0.00000 0.00000 0.00207 0.00207 0.00000 D8 2.89201 -0.00001 0.00000 0.00101 0.00101 2.89302 D9 -2.89518 0.00001 0.00000 0.00210 0.00211 -2.89308 D10 -0.00110 0.00000 0.00000 0.00104 0.00104 -0.00006 D11 -3.03591 0.00000 0.00000 -0.00409 -0.00409 -3.04001 D12 1.00094 -0.00001 0.00000 -0.00463 -0.00463 0.99631 D13 -0.99812 0.00001 0.00000 -0.00342 -0.00341 -1.00153 D14 -0.92180 0.00000 0.00000 -0.00406 -0.00406 -0.92587 D15 3.11505 -0.00001 0.00000 -0.00460 -0.00460 3.11045 D16 1.11599 0.00001 0.00000 -0.00339 -0.00339 1.11260 D17 1.12320 -0.00003 0.00000 -0.00387 -0.00387 1.11933 D18 -1.12313 -0.00004 0.00000 -0.00441 -0.00440 -1.12754 D19 -3.12219 -0.00002 0.00000 -0.00320 -0.00319 -3.12538 D20 -0.54333 0.00000 0.00000 -0.00667 -0.00667 -0.55000 D21 -2.71805 -0.00002 0.00000 -0.00683 -0.00683 -2.72488 D22 1.56533 0.00001 0.00000 -0.00661 -0.00661 1.55872 D23 1.21867 0.00001 0.00000 -0.00503 -0.00503 1.21364 D24 -0.95605 0.00000 0.00000 -0.00519 -0.00519 -0.96125 D25 -2.95586 0.00003 0.00000 -0.00497 -0.00497 -2.96083 D26 3.01098 -0.00001 0.00000 -0.00547 -0.00547 3.00551 D27 0.83626 -0.00002 0.00000 -0.00563 -0.00563 0.83063 D28 -1.16355 0.00001 0.00000 -0.00541 -0.00541 -1.16895 D29 1.15332 -0.00001 0.00000 -0.00095 -0.00095 1.15237 D30 -1.73979 0.00000 0.00000 0.00008 0.00007 -1.73972 D31 2.98762 0.00000 0.00000 -0.00025 -0.00025 2.98736 D32 0.09451 0.00001 0.00000 0.00077 0.00077 0.09528 D33 -0.58162 -0.00001 0.00000 0.00127 0.00127 -0.58035 D34 2.80846 0.00000 0.00000 0.00229 0.00229 2.81075 D35 -0.99184 0.00000 0.00000 -0.00492 -0.00492 -0.99676 D36 3.04424 0.00000 0.00000 -0.00465 -0.00465 3.03959 D37 1.00646 0.00000 0.00000 -0.00538 -0.00539 1.00107 D38 -3.10622 0.00000 0.00000 -0.00463 -0.00463 -3.11085 D39 0.92986 0.00000 0.00000 -0.00436 -0.00436 0.92550 D40 -1.10793 0.00000 0.00000 -0.00509 -0.00510 -1.11302 D41 1.13110 0.00002 0.00000 -0.00399 -0.00399 1.12710 D42 -1.11601 0.00002 0.00000 -0.00371 -0.00372 -1.11973 D43 3.12939 0.00002 0.00000 -0.00445 -0.00446 3.12493 D44 2.73245 0.00000 0.00000 -0.00774 -0.00775 2.72471 D45 -1.55052 -0.00002 0.00000 -0.00835 -0.00835 -1.55887 D46 0.55726 -0.00001 0.00000 -0.00743 -0.00743 0.54984 D47 0.96680 0.00000 0.00000 -0.00561 -0.00561 0.96119 D48 2.96701 -0.00003 0.00000 -0.00622 -0.00621 2.96080 D49 -1.20839 -0.00001 0.00000 -0.00529 -0.00529 -1.21368 D50 -0.82439 0.00000 0.00000 -0.00623 -0.00623 -0.83062 D51 1.17582 -0.00003 0.00000 -0.00683 -0.00683 1.16899 D52 -2.99958 -0.00001 0.00000 -0.00591 -0.00591 -3.00549 D53 -0.00526 0.00002 0.00000 0.00551 0.00551 0.00025 D54 1.76824 0.00003 0.00000 0.00386 0.00386 1.77210 D55 -1.92308 0.00002 0.00000 0.00557 0.00556 -1.91752 D56 -1.77495 0.00001 0.00000 0.00313 0.00313 -1.77182 D57 -0.00145 0.00002 0.00000 0.00148 0.00148 0.00003 D58 2.59042 0.00001 0.00000 0.00319 0.00318 2.59360 D59 1.91529 0.00001 0.00000 0.00293 0.00293 1.91822 D60 -2.59440 0.00001 0.00000 0.00127 0.00128 -2.59312 D61 -0.00253 0.00001 0.00000 0.00298 0.00298 0.00045 D62 2.15810 0.00000 0.00000 0.00474 0.00473 2.16283 D63 -2.47566 0.00000 0.00000 0.00536 0.00536 -2.47031 D64 0.18396 0.00001 0.00000 0.00535 0.00535 0.18931 D65 -2.15406 0.00001 0.00000 -0.00935 -0.00934 -2.16339 D66 -0.18004 0.00000 0.00000 -0.00995 -0.00995 -0.18999 D67 2.47862 -0.00001 0.00000 -0.00866 -0.00865 2.46997 D68 -0.00924 0.00000 0.00000 0.00934 0.00934 0.00010 D69 2.15756 0.00000 0.00000 0.00956 0.00956 2.16713 D70 -2.10715 0.00000 0.00000 0.00976 0.00976 -2.09739 D71 -2.17703 0.00001 0.00000 0.01009 0.01009 -2.16694 D72 -0.01023 0.00001 0.00000 0.01031 0.01031 0.00008 D73 2.00824 0.00001 0.00000 0.01051 0.01051 2.01875 D74 2.08716 0.00001 0.00000 0.01042 0.01041 2.09758 D75 -2.02921 0.00000 0.00000 0.01064 0.01063 -2.01858 D76 -0.01074 0.00001 0.00000 0.01083 0.01083 0.00009 D77 -0.29379 -0.00001 0.00000 -0.01157 -0.01157 -0.30536 D78 1.79145 -0.00003 0.00000 -0.01212 -0.01212 1.77933 D79 -2.36882 0.00000 0.00000 -0.01077 -0.01077 -2.37958 D80 0.29228 0.00000 0.00000 0.01334 0.01334 0.30562 D81 -1.79296 0.00004 0.00000 0.01390 0.01391 -1.77905 D82 2.36684 0.00001 0.00000 0.01319 0.01318 2.38002 Item Value Threshold Converged? Maximum Force 0.000149 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.023025 0.001800 NO RMS Displacement 0.005324 0.001200 NO Predicted change in Energy=-1.816853D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.786004 0.706630 1.529250 2 6 0 -1.108335 1.366477 0.357699 3 6 0 -1.108295 -1.366274 0.359493 4 6 0 -0.785982 -0.704866 1.530179 5 1 0 -0.319514 1.246861 2.349171 6 1 0 -0.319423 -1.243970 2.350796 7 6 0 0.716427 0.690972 -0.870678 8 1 0 0.387967 1.345060 -1.666714 9 6 0 0.716656 -0.692216 -0.869577 10 1 0 0.388440 -1.347696 -1.664567 11 1 0 -0.970946 -2.445277 0.307810 12 1 0 -0.971144 2.445435 0.304646 13 6 0 -2.115257 -0.779412 -0.608014 14 1 0 -1.942726 -1.173116 -1.618814 15 1 0 -3.112806 -1.140406 -0.322154 16 6 0 -2.115345 0.778300 -0.608990 17 1 0 -1.942942 1.170789 -1.620288 18 1 0 -3.112911 1.139557 -0.323492 19 8 0 1.780293 1.143974 -0.093835 20 8 0 1.780221 -1.143703 -0.091604 21 6 0 2.579540 0.000495 0.172315 22 1 0 3.465996 -0.000120 -0.486671 23 1 0 2.881507 0.001368 1.223355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382689 0.000000 3 C 2.401902 2.732752 0.000000 4 C 1.411496 2.401892 1.382697 0.000000 5 H 1.087075 2.145345 3.377790 2.167390 0.000000 6 H 2.167366 3.377759 2.145359 1.087070 2.490832 7 C 2.831466 2.301080 3.012506 3.157485 3.427770 8 H 3.464100 2.517464 3.700763 3.974982 4.078909 9 C 3.157393 3.012476 2.301176 2.831415 3.897949 10 H 3.974926 3.700896 2.517415 3.463943 4.831461 11 H 3.385355 3.814555 1.088936 2.134813 4.268887 12 H 2.134801 1.088937 3.814570 3.385353 2.457902 13 C 2.922864 2.559558 1.514744 2.518809 4.009416 14 H 3.844705 3.324507 2.155756 3.387252 4.923008 15 H 3.500463 3.280940 2.129254 3.005818 4.542851 16 C 2.518800 1.514764 2.559552 2.922847 3.492173 17 H 3.387262 2.155759 3.324584 3.844748 4.289278 18 H 3.005757 2.129282 3.280876 3.500370 3.867520 19 O 3.067827 2.932160 3.853673 3.555475 3.223050 20 O 3.554773 3.853133 2.931988 3.067272 4.010120 21 C 3.696862 3.937093 3.937413 3.697035 3.833620 22 H 4.758460 4.848201 4.848352 4.758537 4.891528 23 H 3.747213 4.304848 4.305255 3.747450 3.614588 6 7 8 9 10 6 H 0.000000 7 C 3.898061 0.000000 8 H 4.831549 1.081383 0.000000 9 C 3.427636 1.383189 2.212229 0.000000 10 H 4.078598 2.212239 2.692757 1.081382 0.000000 11 H 2.457928 3.751282 4.484645 2.703231 2.634936 12 H 4.268861 2.703223 2.635198 3.751309 4.484875 13 C 3.492190 3.201478 3.449690 2.845303 2.776284 14 H 4.289282 3.332510 3.431564 2.804448 2.338142 15 H 3.867606 4.279936 4.498978 3.894268 3.755498 16 C 4.009395 2.845178 2.776071 3.201648 3.450079 17 H 4.923046 2.804351 2.337876 3.332839 3.432211 18 H 4.542752 3.894158 3.755346 4.280091 4.499374 19 O 4.010898 1.393020 2.110202 2.259357 3.257740 20 O 3.222402 2.259346 3.257803 1.392929 2.110184 21 C 3.833857 2.244056 3.161151 2.244043 3.161119 22 H 4.891603 2.860979 3.560375 2.860854 3.560161 23 H 3.614961 3.090000 4.046696 3.089984 4.046658 11 12 13 14 15 11 H 0.000000 12 H 4.890712 0.000000 13 C 2.218848 3.541410 0.000000 14 H 2.504922 4.211600 1.098402 0.000000 15 H 2.585944 4.223488 1.098697 1.746850 0.000000 16 C 3.541415 2.218843 1.557713 2.203988 2.181430 17 H 4.211683 2.504892 2.204014 2.343905 2.897474 18 H 4.223457 2.585931 2.181447 2.897524 2.279964 19 O 4.540193 3.069689 4.374827 4.642772 5.404900 20 O 3.069617 4.539706 3.946408 4.024123 4.898456 21 C 4.313480 4.313073 4.822685 5.003639 5.826574 22 H 5.128007 5.127878 5.636702 5.649065 6.678919 23 H 4.654641 4.654074 5.378771 5.721063 6.294762 16 17 18 19 20 16 C 0.000000 17 H 1.098405 0.000000 18 H 1.098705 1.746849 0.000000 19 O 3.946530 4.024085 4.898593 0.000000 20 O 4.374611 4.642811 5.404608 2.287678 0.000000 21 C 4.822590 5.003585 5.826430 1.420273 1.420477 22 H 5.636690 5.649135 6.678885 2.074817 2.075018 23 H 5.378628 5.720941 6.294542 2.062331 2.062313 21 22 23 21 C 0.000000 22 H 1.104567 0.000000 23 H 1.093558 1.807158 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.814224 -0.705250 1.467161 2 6 0 1.103038 -1.366313 0.287580 3 6 0 1.103392 1.366439 0.286644 4 6 0 0.814406 0.706246 1.466679 5 1 0 0.371162 -1.244594 2.300550 6 1 0 0.371430 1.246238 2.299688 7 6 0 -0.755820 -0.691751 -0.889103 8 1 0 -0.450204 -1.346681 -1.693500 9 6 0 -0.755844 0.691438 -0.889378 10 1 0 -0.450278 1.346076 -1.694031 11 1 0 0.964765 2.445410 0.237808 12 1 0 0.964259 -2.445302 0.239527 13 6 0 2.082371 0.778459 -0.708510 14 1 0 1.881225 1.171183 -1.714390 15 1 0 3.087688 1.139584 -0.451483 16 6 0 2.082236 -0.779253 -0.707931 17 1 0 1.881106 -1.172722 -1.713527 18 1 0 3.087469 -1.140380 -0.450545 19 8 0 -1.797230 -1.143815 -0.081880 20 8 0 -1.796807 1.143863 -0.081938 21 6 0 -2.588445 0.000051 0.205740 22 1 0 -3.493275 0.000146 -0.427782 23 1 0 -2.860412 0.000271 1.264939 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9535347 0.9989630 0.9273784 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 649.1484255450 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: "\\icnas1.cc.ic.ac.uk\em2015\Desktop\computational\EX2ENDO1-1-1-PM6-B3L.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001589 -0.000043 0.000415 Ang= 0.19 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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) = -500.490614886 A.U. after 11 cycles NFock= 11 Conv=0.88D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000009522 -0.000008722 0.000015914 2 6 -0.000012849 0.000016162 -0.000020509 3 6 0.000001481 -0.000007425 -0.000002966 4 6 0.000003546 0.000003528 0.000005516 5 1 0.000003777 -0.000001878 0.000002848 6 1 0.000002724 -0.000002485 0.000003729 7 6 0.000019774 0.000035215 0.000015270 8 1 0.000000536 0.000003279 -0.000000508 9 6 -0.000036710 -0.000034249 0.000019761 10 1 -0.000007014 -0.000004032 0.000000501 11 1 -0.000001318 -0.000000598 -0.000000017 12 1 0.000003937 -0.000000380 -0.000002237 13 6 -0.000001486 0.000008868 0.000002552 14 1 -0.000003884 0.000001929 0.000007511 15 1 -0.000003842 0.000001970 0.000012188 16 6 0.000002793 -0.000001649 0.000009808 17 1 -0.000004705 -0.000007169 0.000008358 18 1 0.000001996 -0.000004239 0.000014157 19 8 -0.000016185 0.000029749 -0.000049778 20 8 0.000086113 0.000042047 -0.000053248 21 6 -0.000030684 -0.000070219 0.000022236 22 1 -0.000019560 -0.000008268 -0.000004156 23 1 0.000002037 0.000008567 -0.000006931 ------------------------------------------------------------------- Cartesian Forces: Max 0.000086113 RMS 0.000020755 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000054937 RMS 0.000008450 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 7 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03860 0.00059 0.00185 0.00326 0.00475 Eigenvalues --- 0.01341 0.01443 0.01490 0.01602 0.02304 Eigenvalues --- 0.02382 0.02532 0.02832 0.03246 0.03482 Eigenvalues --- 0.03615 0.04083 0.04377 0.04649 0.05180 Eigenvalues --- 0.05193 0.05487 0.07181 0.07205 0.07496 Eigenvalues --- 0.07546 0.07943 0.08517 0.09207 0.09458 Eigenvalues --- 0.09543 0.10072 0.10646 0.10970 0.11807 Eigenvalues --- 0.11871 0.12639 0.14553 0.18619 0.18991 Eigenvalues --- 0.23141 0.25486 0.25764 0.25866 0.28665 Eigenvalues --- 0.29180 0.29899 0.30430 0.31523 0.31924 Eigenvalues --- 0.31947 0.32766 0.33999 0.35282 0.35289 Eigenvalues --- 0.35988 0.36081 0.37283 0.38799 0.39097 Eigenvalues --- 0.41525 0.41586 0.43820 Eigenvectors required to have negative eigenvalues: R4 R8 D58 D60 D63 1 0.56135 0.55959 0.17590 -0.17471 -0.15641 D67 R13 D3 D33 D20 1 0.15547 -0.12366 -0.11800 0.11773 0.11228 RFO step: Lambda0=1.550766932D-09 Lambda=-6.63939828D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00165533 RMS(Int)= 0.00000347 Iteration 2 RMS(Cart)= 0.00000417 RMS(Int)= 0.00000109 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000109 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61290 0.00002 0.00000 0.00008 0.00008 2.61298 R2 2.66734 0.00000 0.00000 0.00002 0.00002 2.66736 R3 2.05427 0.00000 0.00000 0.00001 0.00001 2.05428 R4 4.34841 0.00000 0.00000 0.00004 0.00004 4.34845 R5 2.05779 0.00000 0.00000 -0.00001 -0.00001 2.05779 R6 2.86249 -0.00001 0.00000 -0.00003 -0.00003 2.86246 R7 2.61292 0.00001 0.00000 0.00002 0.00002 2.61294 R8 4.34859 0.00001 0.00000 0.00069 0.00069 4.34928 R9 2.05779 0.00000 0.00000 0.00000 0.00000 2.05779 R10 2.86245 0.00000 0.00000 0.00000 0.00000 2.86246 R11 2.05427 0.00000 0.00000 0.00002 0.00002 2.05429 R12 2.04352 0.00000 0.00000 -0.00002 -0.00002 2.04350 R13 2.61385 0.00003 0.00000 0.00001 0.00001 2.61386 R14 2.63243 -0.00003 0.00000 -0.00028 -0.00028 2.63214 R15 2.04352 0.00000 0.00000 -0.00003 -0.00003 2.04348 R16 2.63225 0.00001 0.00000 -0.00017 -0.00017 2.63209 R17 2.07568 0.00000 0.00000 0.00000 0.00000 2.07568 R18 2.07624 0.00000 0.00000 0.00001 0.00001 2.07625 R19 2.94365 -0.00001 0.00000 -0.00005 -0.00005 2.94360 R20 2.07569 -0.00001 0.00000 -0.00002 -0.00002 2.07566 R21 2.07625 0.00000 0.00000 -0.00001 -0.00001 2.07624 R22 2.68393 0.00003 0.00000 0.00035 0.00035 2.68427 R23 2.68431 -0.00005 0.00000 -0.00016 -0.00016 2.68415 R24 2.08733 -0.00002 0.00000 -0.00014 -0.00014 2.08719 R25 2.06652 0.00000 0.00000 0.00012 0.00012 2.06664 A1 2.06892 0.00000 0.00000 -0.00003 -0.00003 2.06890 A2 2.09665 0.00000 0.00000 0.00006 0.00006 2.09671 A3 2.09031 0.00000 0.00000 -0.00001 -0.00001 2.09030 A4 1.69850 0.00001 0.00000 0.00024 0.00024 1.69874 A5 2.07688 0.00000 0.00000 0.00005 0.00005 2.07693 A6 2.10645 -0.00001 0.00000 -0.00020 -0.00020 2.10625 A7 1.73651 0.00000 0.00000 -0.00016 -0.00016 1.73635 A8 1.64338 0.00000 0.00000 0.00015 0.00015 1.64353 A9 2.02350 0.00000 0.00000 0.00005 0.00005 2.02355 A10 1.69837 0.00001 0.00000 0.00015 0.00015 1.69852 A11 2.07689 0.00000 0.00000 0.00006 0.00006 2.07695 A12 2.10647 -0.00001 0.00000 0.00000 0.00000 2.10647 A13 1.73642 0.00000 0.00000 0.00005 0.00005 1.73647 A14 1.64343 0.00000 0.00000 -0.00029 -0.00029 1.64313 A15 2.02354 0.00000 0.00000 -0.00002 -0.00002 2.02352 A16 2.06893 0.00000 0.00000 0.00004 0.00004 2.06897 A17 2.09027 0.00000 0.00000 0.00003 0.00003 2.09030 A18 2.09666 0.00000 0.00000 -0.00001 -0.00001 2.09665 A19 1.54533 0.00000 0.00000 0.00006 0.00006 1.54538 A20 1.86844 0.00000 0.00000 0.00006 0.00006 1.86850 A21 1.78489 0.00001 0.00000 0.00033 0.00033 1.78523 A22 2.22119 0.00000 0.00000 -0.00012 -0.00012 2.22107 A23 2.03285 0.00000 0.00000 -0.00035 -0.00035 2.03250 A24 1.90141 0.00000 0.00000 0.00022 0.00022 1.90163 A25 1.86838 0.00000 0.00000 -0.00009 -0.00009 1.86829 A26 1.54519 0.00000 0.00000 -0.00020 -0.00020 1.54499 A27 1.78471 0.00002 0.00000 0.00074 0.00074 1.78544 A28 2.22121 0.00000 0.00000 0.00004 0.00004 2.22125 A29 1.90149 -0.00001 0.00000 0.00015 0.00014 1.90163 A30 2.03295 0.00000 0.00000 -0.00040 -0.00040 2.03255 A31 1.92250 0.00000 0.00000 -0.00001 -0.00001 1.92249 A32 1.88609 0.00000 0.00000 0.00003 0.00003 1.88611 A33 1.96912 0.00000 0.00000 0.00002 0.00002 1.96914 A34 1.83825 0.00000 0.00000 0.00001 0.00001 1.83826 A35 1.93678 0.00000 0.00000 0.00000 0.00000 1.93678 A36 1.90570 0.00000 0.00000 -0.00005 -0.00005 1.90565 A37 1.96910 0.00001 0.00000 0.00004 0.00004 1.96914 A38 1.92248 0.00000 0.00000 0.00010 0.00010 1.92257 A39 1.88609 0.00000 0.00000 -0.00010 -0.00010 1.88599 A40 1.93681 -0.00001 0.00000 -0.00005 -0.00005 1.93676 A41 1.90571 0.00000 0.00000 -0.00007 -0.00007 1.90564 A42 1.83823 0.00000 0.00000 0.00008 0.00008 1.83832 A43 1.84674 -0.00001 0.00000 0.00070 0.00069 1.84744 A44 1.84662 0.00001 0.00000 0.00086 0.00085 1.84748 A45 1.87239 0.00002 0.00000 0.00040 0.00039 1.87278 A46 1.91800 -0.00001 0.00000 -0.00010 -0.00010 1.91790 A47 1.91225 0.00000 0.00000 -0.00010 -0.00010 1.91215 A48 1.91803 -0.00002 0.00000 -0.00014 -0.00014 1.91789 A49 1.91198 0.00001 0.00000 0.00021 0.00021 1.91219 A50 1.93029 0.00000 0.00000 -0.00024 -0.00024 1.93005 D1 -1.15233 0.00000 0.00000 0.00000 0.00000 -1.15233 D2 -2.98751 0.00000 0.00000 0.00003 0.00003 -2.98748 D3 0.58040 0.00000 0.00000 0.00028 0.00028 0.58068 D4 1.73981 0.00000 0.00000 0.00013 0.00013 1.73994 D5 -0.09536 0.00000 0.00000 0.00015 0.00015 -0.09521 D6 -2.81064 0.00000 0.00000 0.00041 0.00041 -2.81023 D7 0.00000 0.00000 0.00000 0.00007 0.00007 0.00007 D8 2.89302 0.00000 0.00000 0.00030 0.00030 2.89332 D9 -2.89308 0.00000 0.00000 -0.00006 -0.00006 -2.89314 D10 -0.00006 0.00000 0.00000 0.00017 0.00017 0.00011 D11 -3.04001 0.00000 0.00000 -0.00022 -0.00022 -3.04023 D12 0.99631 0.00000 0.00000 -0.00013 -0.00013 0.99618 D13 -1.00153 -0.00001 0.00000 -0.00054 -0.00054 -1.00208 D14 -0.92587 0.00000 0.00000 -0.00014 -0.00014 -0.92601 D15 3.11045 0.00000 0.00000 -0.00005 -0.00005 3.11040 D16 1.11260 0.00000 0.00000 -0.00047 -0.00047 1.11214 D17 1.11933 0.00000 0.00000 -0.00009 -0.00009 1.11925 D18 -1.12754 0.00001 0.00000 0.00001 0.00001 -1.12753 D19 -3.12538 0.00000 0.00000 -0.00041 -0.00041 -3.12579 D20 -0.55000 0.00000 0.00000 -0.00076 -0.00076 -0.55075 D21 -2.72488 0.00000 0.00000 -0.00080 -0.00080 -2.72568 D22 1.55872 0.00000 0.00000 -0.00089 -0.00089 1.55783 D23 1.21364 0.00000 0.00000 -0.00042 -0.00042 1.21322 D24 -0.96125 0.00000 0.00000 -0.00046 -0.00046 -0.96171 D25 -2.96083 0.00000 0.00000 -0.00056 -0.00056 -2.96139 D26 3.00551 0.00000 0.00000 -0.00051 -0.00051 3.00500 D27 0.83063 0.00000 0.00000 -0.00055 -0.00055 0.83008 D28 -1.16895 0.00000 0.00000 -0.00065 -0.00065 -1.16960 D29 1.15237 0.00000 0.00000 -0.00022 -0.00022 1.15215 D30 -1.73972 -0.00001 0.00000 -0.00045 -0.00045 -1.74017 D31 2.98736 0.00000 0.00000 -0.00005 -0.00005 2.98732 D32 0.09528 0.00000 0.00000 -0.00028 -0.00028 0.09500 D33 -0.58035 0.00000 0.00000 0.00004 0.00004 -0.58031 D34 2.81075 0.00000 0.00000 -0.00020 -0.00020 2.81055 D35 -0.99676 0.00000 0.00000 0.00004 0.00005 -0.99672 D36 3.03959 0.00000 0.00000 0.00010 0.00010 3.03969 D37 1.00107 0.00000 0.00000 0.00049 0.00049 1.00156 D38 -3.11085 0.00000 0.00000 -0.00007 -0.00007 -3.11092 D39 0.92550 0.00000 0.00000 -0.00002 -0.00002 0.92549 D40 -1.11302 0.00000 0.00000 0.00038 0.00038 -1.11265 D41 1.12710 0.00000 0.00000 0.00001 0.00001 1.12711 D42 -1.11973 0.00000 0.00000 0.00006 0.00006 -1.11967 D43 3.12493 -0.00001 0.00000 0.00045 0.00045 3.12538 D44 2.72471 0.00000 0.00000 -0.00051 -0.00051 2.72420 D45 -1.55887 0.00000 0.00000 -0.00049 -0.00049 -1.55936 D46 0.54984 0.00000 0.00000 -0.00052 -0.00052 0.54932 D47 0.96119 0.00000 0.00000 -0.00050 -0.00050 0.96069 D48 2.96080 0.00000 0.00000 -0.00048 -0.00048 2.96032 D49 -1.21368 0.00000 0.00000 -0.00051 -0.00051 -1.21419 D50 -0.83062 0.00000 0.00000 -0.00041 -0.00041 -0.83103 D51 1.16899 0.00000 0.00000 -0.00039 -0.00039 1.16860 D52 -3.00549 0.00000 0.00000 -0.00042 -0.00042 -3.00591 D53 0.00025 0.00000 0.00000 0.00007 0.00007 0.00032 D54 1.77210 0.00000 0.00000 -0.00026 -0.00026 1.77183 D55 -1.91752 -0.00002 0.00000 -0.00080 -0.00080 -1.91832 D56 -1.77182 0.00000 0.00000 0.00000 0.00000 -1.77182 D57 0.00003 0.00000 0.00000 -0.00033 -0.00033 -0.00030 D58 2.59360 -0.00001 0.00000 -0.00087 -0.00087 2.59273 D59 1.91822 0.00001 0.00000 0.00058 0.00058 1.91880 D60 -2.59312 0.00000 0.00000 0.00025 0.00025 -2.59287 D61 0.00045 -0.00001 0.00000 -0.00029 -0.00029 0.00016 D62 2.16283 -0.00001 0.00000 -0.00335 -0.00335 2.15948 D63 -2.47031 -0.00001 0.00000 -0.00321 -0.00321 -2.47351 D64 0.18931 -0.00001 0.00000 -0.00366 -0.00366 0.18565 D65 -2.16339 0.00001 0.00000 0.00378 0.00378 -2.15962 D66 -0.18999 0.00002 0.00000 0.00407 0.00407 -0.18592 D67 2.46997 0.00001 0.00000 0.00373 0.00373 2.47370 D68 0.00010 0.00000 0.00000 0.00081 0.00081 0.00091 D69 2.16713 0.00000 0.00000 0.00093 0.00093 2.16806 D70 -2.09739 0.00000 0.00000 0.00096 0.00096 -2.09643 D71 -2.16694 0.00000 0.00000 0.00081 0.00081 -2.16614 D72 0.00008 0.00000 0.00000 0.00093 0.00093 0.00101 D73 2.01875 0.00000 0.00000 0.00096 0.00096 2.01971 D74 2.09758 0.00000 0.00000 0.00083 0.00083 2.09841 D75 -2.01858 0.00000 0.00000 0.00095 0.00095 -2.01763 D76 0.00009 0.00000 0.00000 0.00098 0.00098 0.00107 D77 -0.30536 0.00002 0.00000 0.00621 0.00621 -0.29915 D78 1.77933 0.00000 0.00000 0.00621 0.00621 1.78555 D79 -2.37958 0.00000 0.00000 0.00578 0.00578 -2.37380 D80 0.30562 -0.00002 0.00000 -0.00636 -0.00636 0.29925 D81 -1.77905 -0.00001 0.00000 -0.00639 -0.00639 -1.78544 D82 2.38002 -0.00001 0.00000 -0.00614 -0.00614 2.37388 Item Value Threshold Converged? Maximum Force 0.000055 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.011094 0.001800 NO RMS Displacement 0.001655 0.001200 NO Predicted change in Energy=-3.311768D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.784905 0.706691 1.528969 2 6 0 -1.107697 1.366498 0.357472 3 6 0 -1.107979 -1.366301 0.359491 4 6 0 -0.785102 -0.704813 1.529993 5 1 0 -0.318052 1.246902 2.348704 6 1 0 -0.318492 -1.243968 2.350563 7 6 0 0.716217 0.690884 -0.872141 8 1 0 0.387202 1.344818 -1.668062 9 6 0 0.716506 -0.692309 -0.870985 10 1 0 0.387571 -1.347859 -1.665597 11 1 0 -0.970787 -2.445322 0.307791 12 1 0 -0.970367 2.445423 0.304195 13 6 0 -2.115204 -0.779360 -0.607698 14 1 0 -1.942795 -1.172809 -1.618617 15 1 0 -3.112668 -1.140532 -0.321750 16 6 0 -2.115546 0.778326 -0.608325 17 1 0 -1.944331 1.171016 -1.619733 18 1 0 -3.112866 1.139279 -0.321602 19 8 0 1.780808 1.144206 -0.096749 20 8 0 1.781135 -1.143879 -0.094679 21 6 0 2.578709 0.000480 0.173332 22 1 0 3.468422 0.000002 -0.481127 23 1 0 2.875636 0.001489 1.225871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382731 0.000000 3 C 2.401948 2.732799 0.000000 4 C 1.411505 2.401916 1.382710 0.000000 5 H 1.087080 2.145425 3.377837 2.167399 0.000000 6 H 2.167401 3.377838 2.145372 1.087083 2.490871 7 C 2.831775 2.301101 3.012743 3.157875 3.428223 8 H 3.464397 2.517535 3.700906 3.975278 4.079384 9 C 3.157724 3.012559 2.301539 2.831904 3.898365 10 H 3.975063 3.700860 2.517537 3.464168 4.831697 11 H 3.385412 3.814601 1.088935 2.134859 4.268946 12 H 2.134867 1.088934 3.814608 3.385394 2.458044 13 C 2.922908 2.559556 1.514746 2.518819 4.009464 14 H 3.844546 3.324213 2.155753 3.387184 4.922847 15 H 3.500840 3.281226 2.129281 3.006054 4.543241 16 C 2.518683 1.514750 2.559547 2.922702 3.492072 17 H 3.387358 2.155808 3.324874 3.844908 4.289409 18 H 3.005187 2.129195 3.280455 3.499652 3.866923 19 O 3.068756 2.932438 3.854334 3.556551 3.224283 20 O 3.556037 3.853801 2.933039 3.068861 4.011551 21 C 3.694643 3.935671 3.936295 3.695023 3.831062 22 H 4.757172 4.848859 4.849420 4.757503 4.888772 23 H 3.740152 4.299339 4.300076 3.740636 3.607140 6 7 8 9 10 6 H 0.000000 7 C 3.898730 0.000000 8 H 4.832097 1.081374 0.000000 9 C 3.428399 1.383193 2.212162 0.000000 10 H 4.079075 2.212251 2.692678 1.081365 0.000000 11 H 2.457978 3.751534 4.484784 2.703613 2.635113 12 H 4.268977 2.703098 2.635170 3.751260 4.484759 13 C 3.492183 3.201326 3.449426 2.845255 2.776008 14 H 4.289267 3.331805 3.430711 2.803875 2.337404 15 H 3.867735 4.279881 4.498735 3.894244 3.755075 16 C 4.009251 2.845370 2.776275 3.201917 3.450229 17 H 4.923286 2.804984 2.338501 3.333565 3.432870 18 H 4.541900 3.894359 3.755753 4.280260 4.499471 19 O 4.012451 1.392870 2.109836 2.259417 3.257726 20 O 3.224539 2.259392 3.257637 1.392839 2.109837 21 C 3.831809 2.244671 3.162385 2.244628 3.162398 22 H 4.889442 2.864409 3.565285 2.864319 3.565296 23 H 3.608122 3.088690 4.046193 3.088690 4.046207 11 12 13 14 15 11 H 0.000000 12 H 4.890746 0.000000 13 C 2.218837 3.541387 0.000000 14 H 2.505022 4.211226 1.098401 0.000000 15 H 2.585818 4.223782 1.098703 1.746857 0.000000 16 C 3.541418 2.218860 1.557686 2.203965 2.181374 17 H 4.212010 2.504839 2.203946 2.343826 2.897072 18 H 4.223032 2.586104 2.181365 2.897769 2.279811 19 O 4.540884 3.069672 4.374938 4.642183 5.405253 20 O 3.070636 4.540149 3.946836 4.023789 4.899069 21 C 4.312650 4.311706 4.821926 5.003168 5.825701 22 H 5.129188 5.128320 5.639176 5.652490 6.681090 23 H 4.650239 4.649090 5.374028 5.717286 6.289605 16 17 18 19 20 16 C 0.000000 17 H 1.098392 0.000000 18 H 1.098701 1.746890 0.000000 19 O 3.946790 4.024532 4.898839 0.000000 20 O 4.375251 4.643664 5.405141 2.288086 0.000000 21 C 4.822039 5.004310 5.825448 1.420457 1.420392 22 H 5.639385 5.653812 6.681074 2.074847 2.074788 23 H 5.373979 5.718158 6.288990 2.062468 2.062438 21 22 23 21 C 0.000000 22 H 1.104494 0.000000 23 H 1.093620 1.806998 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.813862 -0.705500 1.467137 2 6 0 1.102746 -1.366355 0.287407 3 6 0 1.103394 1.366444 0.287065 4 6 0 0.814248 0.706005 1.466939 5 1 0 0.370724 -1.244944 2.300427 6 1 0 0.371496 1.245926 2.300128 7 6 0 -0.755710 -0.691545 -0.889810 8 1 0 -0.449801 -1.346207 -1.694302 9 6 0 -0.755809 0.691648 -0.889837 10 1 0 -0.449796 1.346471 -1.694146 11 1 0 0.964892 2.445439 0.238404 12 1 0 0.963819 -2.445307 0.239032 13 6 0 2.082312 0.778536 -0.708193 14 1 0 1.880938 1.171142 -1.714072 15 1 0 3.087630 1.139816 -0.451368 16 6 0 2.082461 -0.779150 -0.707489 17 1 0 1.882177 -1.172683 -1.713214 18 1 0 3.087576 -1.139994 -0.449263 19 8 0 -1.797605 -1.144056 -0.083723 20 8 0 -1.797614 1.144030 -0.083614 21 6 0 -2.587278 0.000010 0.208214 22 1 0 -3.495449 0.000050 -0.420380 23 1 0 -2.853804 -0.000055 1.268859 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9530583 0.9989421 0.9274143 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 649.1286634577 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: "\\icnas1.cc.ic.ac.uk\em2015\Desktop\computational\EX2ENDO1-1-1-PM6-B3L.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000072 -0.000004 -0.000006 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) = -500.490614946 A.U. after 8 cycles NFock= 8 Conv=0.57D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006778 -0.000000316 -0.000001746 2 6 0.000000912 -0.000003724 0.000008467 3 6 0.000005852 0.000004108 -0.000002197 4 6 0.000002847 0.000001108 0.000004277 5 1 0.000007610 0.000000508 0.000000303 6 1 0.000007314 0.000000432 0.000000308 7 6 0.000000918 -0.000005408 -0.000005055 8 1 -0.000008709 0.000001332 0.000000044 9 6 0.000003388 0.000007262 0.000004850 10 1 -0.000003009 0.000001485 -0.000003683 11 1 0.000001010 -0.000000127 0.000003111 12 1 0.000001585 0.000000061 0.000001614 13 6 -0.000002997 -0.000005591 0.000007662 14 1 -0.000007320 -0.000002567 0.000004106 15 1 -0.000000198 -0.000001115 0.000009104 16 6 -0.000000538 0.000003588 0.000007140 17 1 -0.000003337 0.000001017 0.000005180 18 1 -0.000001305 0.000002207 0.000006267 19 8 0.000001368 -0.000016703 -0.000003371 20 8 -0.000022768 -0.000015606 -0.000005201 21 6 0.000002004 0.000027311 -0.000018892 22 1 0.000004063 0.000002246 -0.000010768 23 1 0.000004532 -0.000001506 -0.000011519 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027311 RMS 0.000007105 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000016801 RMS 0.000002546 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 7 8 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03857 0.00071 0.00195 0.00328 0.00474 Eigenvalues --- 0.01340 0.01443 0.01489 0.01601 0.02304 Eigenvalues --- 0.02386 0.02534 0.02832 0.03246 0.03480 Eigenvalues --- 0.03615 0.04083 0.04377 0.04649 0.05181 Eigenvalues --- 0.05193 0.05486 0.07182 0.07204 0.07496 Eigenvalues --- 0.07544 0.07942 0.08517 0.09202 0.09465 Eigenvalues --- 0.09549 0.10070 0.10645 0.10971 0.11807 Eigenvalues --- 0.11871 0.12643 0.14553 0.18620 0.18989 Eigenvalues --- 0.23157 0.25484 0.25772 0.25866 0.28663 Eigenvalues --- 0.29201 0.29899 0.30430 0.31523 0.31924 Eigenvalues --- 0.31952 0.32765 0.33998 0.35282 0.35289 Eigenvalues --- 0.35988 0.36081 0.37294 0.38799 0.39098 Eigenvalues --- 0.41526 0.41589 0.43819 Eigenvectors required to have negative eigenvalues: R4 R8 D58 D60 D63 1 0.56144 0.55961 0.17559 -0.17502 -0.15592 D67 R13 D3 D33 D20 1 0.15547 -0.12357 -0.11788 0.11778 0.11228 RFO step: Lambda0=1.820632881D-11 Lambda=-2.67140621D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00036601 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61298 0.00000 0.00000 -0.00003 -0.00003 2.61295 R2 2.66736 0.00000 0.00000 0.00000 0.00000 2.66735 R3 2.05428 0.00000 0.00000 0.00000 0.00000 2.05429 R4 4.34845 0.00000 0.00000 0.00041 0.00041 4.34887 R5 2.05779 0.00000 0.00000 0.00000 0.00000 2.05779 R6 2.86246 0.00000 0.00000 0.00000 0.00000 2.86246 R7 2.61294 0.00000 0.00000 0.00001 0.00001 2.61296 R8 4.34928 0.00000 0.00000 -0.00047 -0.00047 4.34881 R9 2.05779 0.00000 0.00000 0.00000 0.00000 2.05779 R10 2.86246 0.00000 0.00000 0.00000 0.00000 2.86246 R11 2.05429 0.00000 0.00000 0.00000 0.00000 2.05428 R12 2.04350 0.00000 0.00000 -0.00001 -0.00001 2.04349 R13 2.61386 -0.00001 0.00000 -0.00001 -0.00001 2.61384 R14 2.63214 0.00000 0.00000 -0.00003 -0.00003 2.63212 R15 2.04348 0.00000 0.00000 0.00001 0.00001 2.04349 R16 2.63209 -0.00001 0.00000 0.00002 0.00002 2.63211 R17 2.07568 0.00000 0.00000 0.00000 0.00000 2.07567 R18 2.07625 0.00000 0.00000 0.00000 0.00000 2.07625 R19 2.94360 0.00000 0.00000 0.00002 0.00002 2.94362 R20 2.07566 0.00000 0.00000 0.00001 0.00001 2.07567 R21 2.07624 0.00000 0.00000 0.00000 0.00000 2.07625 R22 2.68427 -0.00002 0.00000 -0.00008 -0.00008 2.68419 R23 2.68415 0.00002 0.00000 0.00007 0.00007 2.68422 R24 2.08719 0.00000 0.00000 0.00002 0.00002 2.08721 R25 2.06664 0.00000 0.00000 -0.00001 -0.00001 2.06663 A1 2.06890 0.00000 0.00000 0.00003 0.00003 2.06893 A2 2.09671 0.00000 0.00000 -0.00003 -0.00003 2.09668 A3 2.09030 0.00000 0.00000 0.00000 0.00000 2.09030 A4 1.69874 0.00000 0.00000 -0.00012 -0.00012 1.69862 A5 2.07693 0.00000 0.00000 0.00000 0.00000 2.07693 A6 2.10625 0.00000 0.00000 0.00013 0.00013 2.10638 A7 1.73635 0.00000 0.00000 0.00007 0.00007 1.73642 A8 1.64353 0.00000 0.00000 -0.00021 -0.00021 1.64332 A9 2.02355 0.00000 0.00000 -0.00002 -0.00002 2.02353 A10 1.69852 0.00000 0.00000 0.00011 0.00011 1.69863 A11 2.07695 0.00000 0.00000 -0.00002 -0.00002 2.07693 A12 2.10647 0.00000 0.00000 -0.00009 -0.00009 2.10638 A13 1.73647 0.00000 0.00000 -0.00007 -0.00007 1.73641 A14 1.64313 0.00000 0.00000 0.00019 0.00019 1.64333 A15 2.02352 0.00000 0.00000 0.00001 0.00001 2.02353 A16 2.06897 0.00000 0.00000 -0.00004 -0.00004 2.06893 A17 2.09030 0.00000 0.00000 0.00000 0.00000 2.09030 A18 2.09665 0.00000 0.00000 0.00003 0.00003 2.09668 A19 1.54538 0.00000 0.00000 -0.00022 -0.00022 1.54516 A20 1.86850 0.00000 0.00000 -0.00011 -0.00011 1.86839 A21 1.78523 0.00000 0.00000 0.00008 0.00008 1.78530 A22 2.22107 0.00000 0.00000 0.00010 0.00010 2.22117 A23 2.03250 0.00000 0.00000 0.00006 0.00006 2.03256 A24 1.90163 0.00000 0.00000 -0.00001 -0.00001 1.90162 A25 1.86829 0.00000 0.00000 0.00011 0.00011 1.86840 A26 1.54499 0.00000 0.00000 0.00018 0.00018 1.54517 A27 1.78544 0.00000 0.00000 -0.00016 -0.00016 1.78528 A28 2.22125 0.00000 0.00000 -0.00009 -0.00009 2.22116 A29 1.90163 0.00000 0.00000 -0.00001 -0.00001 1.90162 A30 2.03255 0.00000 0.00000 0.00001 0.00001 2.03256 A31 1.92249 0.00000 0.00000 0.00003 0.00003 1.92253 A32 1.88611 0.00000 0.00000 -0.00005 -0.00005 1.88606 A33 1.96914 0.00000 0.00000 0.00000 0.00000 1.96913 A34 1.83826 0.00000 0.00000 0.00002 0.00002 1.83827 A35 1.93678 0.00000 0.00000 0.00000 0.00000 1.93678 A36 1.90565 0.00000 0.00000 0.00001 0.00001 1.90566 A37 1.96914 0.00000 0.00000 -0.00001 -0.00001 1.96913 A38 1.92257 0.00000 0.00000 -0.00005 -0.00005 1.92253 A39 1.88599 0.00000 0.00000 0.00007 0.00007 1.88606 A40 1.93676 0.00000 0.00000 0.00001 0.00001 1.93678 A41 1.90564 0.00000 0.00000 0.00002 0.00002 1.90566 A42 1.83832 0.00000 0.00000 -0.00004 -0.00004 1.83827 A43 1.84744 0.00000 0.00000 -0.00005 -0.00005 1.84738 A44 1.84748 0.00000 0.00000 -0.00010 -0.00010 1.84737 A45 1.87278 0.00000 0.00000 -0.00004 -0.00004 1.87274 A46 1.91790 0.00000 0.00000 0.00003 0.00003 1.91793 A47 1.91215 0.00000 0.00000 0.00001 0.00001 1.91216 A48 1.91789 0.00001 0.00000 0.00004 0.00004 1.91793 A49 1.91219 0.00000 0.00000 -0.00004 -0.00004 1.91215 A50 1.93005 0.00000 0.00000 0.00000 0.00000 1.93005 D1 -1.15233 0.00000 0.00000 0.00009 0.00009 -1.15224 D2 -2.98748 0.00000 0.00000 0.00008 0.00008 -2.98740 D3 0.58068 0.00000 0.00000 -0.00021 -0.00021 0.58048 D4 1.73994 0.00000 0.00000 0.00012 0.00012 1.74006 D5 -0.09521 0.00000 0.00000 0.00011 0.00011 -0.09510 D6 -2.81023 0.00000 0.00000 -0.00018 -0.00018 -2.81041 D7 0.00007 0.00000 0.00000 -0.00006 -0.00006 0.00001 D8 2.89332 0.00000 0.00000 -0.00009 -0.00009 2.89323 D9 -2.89314 0.00000 0.00000 -0.00009 -0.00009 -2.89322 D10 0.00011 0.00000 0.00000 -0.00011 -0.00011 0.00000 D11 -3.04023 0.00000 0.00000 0.00026 0.00026 -3.03996 D12 0.99618 0.00000 0.00000 0.00026 0.00026 0.99644 D13 -1.00208 0.00000 0.00000 0.00028 0.00028 -1.00179 D14 -0.92601 0.00000 0.00000 0.00025 0.00025 -0.92576 D15 3.11040 0.00000 0.00000 0.00025 0.00025 3.11064 D16 1.11214 0.00000 0.00000 0.00027 0.00027 1.11241 D17 1.11925 0.00000 0.00000 0.00019 0.00019 1.11944 D18 -1.12753 0.00000 0.00000 0.00019 0.00019 -1.12734 D19 -3.12579 0.00000 0.00000 0.00021 0.00021 -3.12558 D20 -0.55075 0.00000 0.00000 0.00074 0.00074 -0.55002 D21 -2.72568 0.00000 0.00000 0.00076 0.00076 -2.72491 D22 1.55783 0.00000 0.00000 0.00080 0.00080 1.55863 D23 1.21322 0.00000 0.00000 0.00049 0.00049 1.21371 D24 -0.96171 0.00000 0.00000 0.00052 0.00052 -0.96119 D25 -2.96139 0.00000 0.00000 0.00056 0.00056 -2.96083 D26 3.00500 0.00000 0.00000 0.00045 0.00045 3.00546 D27 0.83008 0.00000 0.00000 0.00048 0.00048 0.83056 D28 -1.16960 0.00000 0.00000 0.00052 0.00052 -1.16908 D29 1.15215 0.00000 0.00000 0.00010 0.00010 1.15225 D30 -1.74017 0.00000 0.00000 0.00013 0.00013 -1.74004 D31 2.98732 0.00000 0.00000 0.00008 0.00008 2.98739 D32 0.09500 0.00000 0.00000 0.00011 0.00011 0.09510 D33 -0.58031 0.00000 0.00000 -0.00018 -0.00018 -0.58049 D34 2.81055 0.00000 0.00000 -0.00015 -0.00015 2.81040 D35 -0.99672 0.00000 0.00000 0.00025 0.00025 -0.99646 D36 3.03969 0.00000 0.00000 0.00026 0.00026 3.03995 D37 1.00156 0.00000 0.00000 0.00022 0.00022 1.00177 D38 -3.11092 0.00000 0.00000 0.00026 0.00026 -3.11066 D39 0.92549 0.00000 0.00000 0.00026 0.00026 0.92575 D40 -1.11265 0.00000 0.00000 0.00022 0.00022 -1.11242 D41 1.12711 0.00000 0.00000 0.00022 0.00022 1.12733 D42 -1.11967 0.00000 0.00000 0.00022 0.00022 -1.11945 D43 3.12538 0.00000 0.00000 0.00018 0.00018 3.12556 D44 2.72420 0.00000 0.00000 0.00073 0.00073 2.72493 D45 -1.55936 0.00000 0.00000 0.00074 0.00074 -1.55862 D46 0.54932 0.00000 0.00000 0.00071 0.00071 0.55003 D47 0.96069 0.00000 0.00000 0.00050 0.00050 0.96118 D48 2.96032 0.00000 0.00000 0.00051 0.00051 2.96083 D49 -1.21419 0.00000 0.00000 0.00048 0.00048 -1.21371 D50 -0.83103 0.00000 0.00000 0.00047 0.00047 -0.83055 D51 1.16860 0.00000 0.00000 0.00048 0.00048 1.16909 D52 -3.00591 0.00000 0.00000 0.00046 0.00046 -3.00545 D53 0.00032 0.00000 0.00000 -0.00031 -0.00031 0.00001 D54 1.77183 0.00000 0.00000 -0.00001 -0.00001 1.77182 D55 -1.91832 0.00000 0.00000 -0.00017 -0.00017 -1.91849 D56 -1.77182 0.00000 0.00000 0.00004 0.00004 -1.77178 D57 -0.00030 0.00000 0.00000 0.00033 0.00033 0.00003 D58 2.59273 0.00000 0.00000 0.00017 0.00017 2.59290 D59 1.91880 0.00000 0.00000 -0.00028 -0.00028 1.91852 D60 -2.59287 0.00000 0.00000 0.00002 0.00002 -2.59285 D61 0.00016 0.00000 0.00000 -0.00014 -0.00014 0.00003 D62 2.15948 0.00000 0.00000 0.00040 0.00040 2.15988 D63 -2.47351 0.00000 0.00000 0.00020 0.00020 -2.47332 D64 0.18565 0.00000 0.00000 0.00049 0.00049 0.18614 D65 -2.15962 0.00000 0.00000 -0.00030 -0.00030 -2.15992 D66 -0.18592 0.00000 0.00000 -0.00026 -0.00026 -0.18618 D67 2.47370 0.00000 0.00000 -0.00043 -0.00043 2.47327 D68 0.00091 0.00000 0.00000 -0.00092 -0.00092 0.00000 D69 2.16806 0.00000 0.00000 -0.00098 -0.00098 2.16708 D70 -2.09643 0.00000 0.00000 -0.00101 -0.00101 -2.09744 D71 -2.16614 0.00000 0.00000 -0.00096 -0.00096 -2.16709 D72 0.00101 0.00000 0.00000 -0.00102 -0.00102 -0.00001 D73 2.01971 0.00000 0.00000 -0.00105 -0.00105 2.01866 D74 2.09841 0.00000 0.00000 -0.00098 -0.00098 2.09743 D75 -2.01763 0.00000 0.00000 -0.00104 -0.00104 -2.01867 D76 0.00107 0.00000 0.00000 -0.00107 -0.00107 -0.00001 D77 -0.29915 0.00000 0.00000 -0.00065 -0.00065 -0.29980 D78 1.78555 0.00000 0.00000 -0.00061 -0.00061 1.78494 D79 -2.37380 0.00000 0.00000 -0.00058 -0.00058 -2.37438 D80 0.29925 0.00000 0.00000 0.00056 0.00056 0.29981 D81 -1.78544 0.00000 0.00000 0.00052 0.00052 -1.78492 D82 2.37388 0.00000 0.00000 0.00053 0.00053 2.37441 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001881 0.001800 NO RMS Displacement 0.000366 0.001200 YES Predicted change in Energy=-1.334806D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.785169 0.706717 1.529042 2 6 0 -1.107995 1.366538 0.357580 3 6 0 -1.107772 -1.366250 0.359436 4 6 0 -0.785058 -0.704785 1.530003 5 1 0 -0.318525 1.246997 2.348850 6 1 0 -0.318326 -1.243873 2.350546 7 6 0 0.716325 0.691030 -0.871900 8 1 0 0.387321 1.345208 -1.667620 9 6 0 0.716426 -0.692156 -0.870940 10 1 0 0.387538 -1.347477 -1.665767 11 1 0 -0.970415 -2.445248 0.307695 12 1 0 -0.970814 2.445486 0.304371 13 6 0 -2.115289 -0.779443 -0.607533 14 1 0 -1.943364 -1.173195 -1.618414 15 1 0 -3.112672 -1.140405 -0.321038 16 6 0 -2.115415 0.778252 -0.608593 17 1 0 -1.943546 1.170654 -1.620009 18 1 0 -3.112858 1.139443 -0.322597 19 8 0 1.780831 1.144076 -0.096256 20 8 0 1.780974 -1.143970 -0.094644 21 6 0 2.578797 0.000303 0.173195 22 1 0 3.468215 -0.000098 -0.481681 23 1 0 2.876209 0.001054 1.225590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382716 0.000000 3 C 2.401925 2.732788 0.000000 4 C 1.411503 2.401925 1.382717 0.000000 5 H 1.087081 2.145393 3.377831 2.167399 0.000000 6 H 2.167398 3.377830 2.145395 1.087081 2.490871 7 C 2.831829 2.301321 3.012627 3.157783 3.428301 8 H 3.464254 2.517511 3.700847 3.975140 4.079203 9 C 3.157776 3.012639 2.301289 2.831809 3.898524 10 H 3.975143 3.700869 2.517490 3.464243 4.831871 11 H 3.385393 3.814593 1.088936 2.134854 4.268952 12 H 2.134854 1.088936 3.814593 3.385394 2.457998 13 C 2.922815 2.559554 1.514748 2.518759 4.009367 14 H 3.844732 3.324551 2.155777 3.387272 4.923070 15 H 3.500275 3.280855 2.129243 3.005646 4.542604 16 C 2.518761 1.514749 2.559553 2.922815 3.492135 17 H 3.387270 2.155777 3.324546 3.844730 4.289331 18 H 3.005654 2.129245 3.280859 3.500280 3.867363 19 O 3.068751 2.932707 3.854013 3.556232 3.224350 20 O 3.556190 3.853998 2.932653 3.068694 4.011893 21 C 3.695079 3.936118 3.936108 3.695077 3.831735 22 H 4.757507 4.849098 4.849073 4.757498 4.889433 23 H 3.741087 4.300218 4.300215 3.741089 3.608381 6 7 8 9 10 6 H 0.000000 7 C 3.898527 0.000000 8 H 4.831867 1.081370 0.000000 9 C 3.428277 1.383186 2.212207 0.000000 10 H 4.079185 2.212202 2.692686 1.081371 0.000000 11 H 2.458000 3.751370 4.484737 2.703321 2.635088 12 H 4.268951 2.703363 2.635127 3.751391 4.484767 13 C 3.492134 3.201597 3.449781 2.845279 2.776088 14 H 4.289334 3.332651 3.431744 2.804389 2.337888 15 H 3.867355 4.280050 4.499057 3.894267 3.755349 16 C 4.009367 2.845292 2.776088 3.201601 3.449799 17 H 4.923067 2.804392 2.337878 3.332659 3.431768 18 H 4.542609 3.894284 3.755353 4.280053 4.499072 19 O 4.011932 1.392856 2.109860 2.259389 3.257678 20 O 3.224282 2.259387 3.257688 1.392851 2.109860 21 C 3.831730 2.244578 3.162267 2.244581 3.162263 22 H 4.889415 2.864058 3.564857 2.864055 3.564837 23 H 3.608383 3.088792 4.046230 3.088793 4.046229 11 12 13 14 15 11 H 0.000000 12 H 4.890735 0.000000 13 C 2.218847 3.541407 0.000000 14 H 2.504924 4.211628 1.098399 0.000000 15 H 2.585959 4.223424 1.098702 1.746867 0.000000 16 C 3.541406 2.218847 1.557696 2.203971 2.181388 17 H 4.211623 2.504923 2.203970 2.343850 2.897444 18 H 4.223427 2.585960 2.181389 2.897439 2.279849 19 O 4.540459 3.070134 4.375052 4.642880 5.405160 20 O 3.070072 4.540457 3.946746 4.024105 4.898882 21 C 4.312275 4.312292 4.822031 5.003688 5.825659 22 H 5.128675 5.128718 5.639037 5.652743 6.680882 23 H 4.650101 4.650106 5.374437 5.717998 6.289808 16 17 18 19 20 16 C 0.000000 17 H 1.098399 0.000000 18 H 1.098702 1.746867 0.000000 19 O 3.946776 4.024116 4.898922 0.000000 20 O 4.375035 4.642873 5.405139 2.288046 0.000000 21 C 4.822035 5.003687 5.825666 1.420412 1.420429 22 H 5.639048 5.652752 6.680897 2.074838 2.074855 23 H 5.374437 5.717992 6.289812 2.062433 2.062435 21 22 23 21 C 0.000000 22 H 1.104504 0.000000 23 H 1.093613 1.807000 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.814117 -0.705731 1.467048 2 6 0 1.103094 -1.366393 0.287251 3 6 0 1.103082 1.366395 0.287203 4 6 0 0.814114 0.705772 1.467025 5 1 0 0.371202 -1.245404 2.300310 6 1 0 0.371196 1.245467 2.300270 7 6 0 -0.755778 -0.691601 -0.889748 8 1 0 -0.449823 -1.346359 -1.694139 9 6 0 -0.755772 0.691585 -0.889752 10 1 0 -0.449831 1.346327 -1.694163 11 1 0 0.964356 2.445367 0.238677 12 1 0 0.964379 -2.445368 0.238761 13 6 0 2.082351 0.778837 -0.707920 14 1 0 1.881458 1.171897 -1.713716 15 1 0 3.087578 1.139920 -0.450468 16 6 0 2.082356 -0.778859 -0.707895 17 1 0 1.881459 -1.171953 -1.713678 18 1 0 3.087588 -1.139928 -0.450439 19 8 0 -1.797571 -1.144023 -0.083505 20 8 0 -1.797537 1.144023 -0.083489 21 6 0 -2.587396 -0.000001 0.207975 22 1 0 -3.495273 0.000013 -0.421062 23 1 0 -2.854431 0.000005 1.268485 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9530954 0.9989426 0.9274120 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 649.1307758865 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: "\\icnas1.cc.ic.ac.uk\em2015\Desktop\computational\EX2ENDO1-1-1-PM6-B3L.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000067 -0.000005 -0.000025 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) = -500.490614972 A.U. after 7 cycles NFock= 7 Conv=0.49D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004567 0.000000056 0.000002344 2 6 0.000001321 0.000000242 0.000001441 3 6 0.000001812 0.000000086 0.000002190 4 6 0.000004401 -0.000000247 0.000002351 5 1 0.000007600 -0.000000089 0.000000232 6 1 0.000007620 -0.000000190 0.000000177 7 6 -0.000003241 0.000000803 -0.000003879 8 1 -0.000004975 -0.000000094 -0.000002211 9 6 -0.000006404 -0.000000458 -0.000003756 10 1 -0.000005694 -0.000000176 -0.000002018 11 1 0.000000789 -0.000000041 0.000002136 12 1 0.000001173 -0.000000052 0.000001957 13 6 -0.000002193 -0.000000669 0.000006185 14 1 -0.000005047 -0.000000095 0.000005554 15 1 -0.000000988 -0.000000213 0.000009034 16 6 -0.000001039 0.000000769 0.000006410 17 1 -0.000005223 0.000000095 0.000005469 18 1 -0.000000851 0.000000289 0.000009203 19 8 -0.000003069 0.000002608 -0.000006415 20 8 0.000005894 0.000003884 -0.000006339 21 6 0.000001366 -0.000006394 -0.000007483 22 1 -0.000002291 -0.000000609 -0.000012487 23 1 0.000004471 0.000000497 -0.000010096 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012487 RMS 0.000004231 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004102 RMS 0.000000630 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 7 8 9 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03854 0.00065 0.00191 0.00329 0.00476 Eigenvalues --- 0.01340 0.01443 0.01488 0.01601 0.02303 Eigenvalues --- 0.02390 0.02535 0.02832 0.03245 0.03477 Eigenvalues --- 0.03615 0.04082 0.04377 0.04648 0.05180 Eigenvalues --- 0.05192 0.05486 0.07181 0.07203 0.07496 Eigenvalues --- 0.07543 0.07942 0.08517 0.09199 0.09467 Eigenvalues --- 0.09553 0.10064 0.10645 0.10972 0.11807 Eigenvalues --- 0.11871 0.12644 0.14554 0.18620 0.18986 Eigenvalues --- 0.23149 0.25482 0.25765 0.25866 0.28662 Eigenvalues --- 0.29199 0.29899 0.30429 0.31523 0.31924 Eigenvalues --- 0.31952 0.32763 0.33997 0.35282 0.35289 Eigenvalues --- 0.35988 0.36081 0.37291 0.38799 0.39097 Eigenvalues --- 0.41526 0.41587 0.43820 Eigenvectors required to have negative eigenvalues: R4 R8 D60 D58 D67 1 0.56110 0.56011 -0.17525 0.17521 0.15581 D63 R13 D33 D3 D46 1 -0.15564 -0.12347 0.11798 -0.11761 -0.11253 RFO step: Lambda0=1.557215121D-11 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00003652 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61295 0.00000 0.00000 0.00000 0.00000 2.61295 R2 2.66735 0.00000 0.00000 0.00000 0.00000 2.66736 R3 2.05429 0.00000 0.00000 0.00000 0.00000 2.05428 R4 4.34887 0.00000 0.00000 0.00001 0.00001 4.34887 R5 2.05779 0.00000 0.00000 0.00000 0.00000 2.05779 R6 2.86246 0.00000 0.00000 0.00000 0.00000 2.86246 R7 2.61296 0.00000 0.00000 0.00000 0.00000 2.61296 R8 4.34881 0.00000 0.00000 0.00001 0.00001 4.34881 R9 2.05779 0.00000 0.00000 0.00000 0.00000 2.05779 R10 2.86246 0.00000 0.00000 0.00000 0.00000 2.86246 R11 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R12 2.04349 0.00000 0.00000 0.00000 0.00000 2.04349 R13 2.61384 0.00000 0.00000 0.00000 0.00000 2.61384 R14 2.63212 0.00000 0.00000 0.00000 0.00000 2.63212 R15 2.04349 0.00000 0.00000 0.00000 0.00000 2.04349 R16 2.63211 0.00000 0.00000 0.00002 0.00002 2.63213 R17 2.07567 0.00000 0.00000 0.00000 0.00000 2.07567 R18 2.07625 0.00000 0.00000 0.00000 0.00000 2.07625 R19 2.94362 0.00000 0.00000 0.00000 0.00000 2.94362 R20 2.07567 0.00000 0.00000 0.00000 0.00000 2.07567 R21 2.07625 0.00000 0.00000 0.00000 0.00000 2.07625 R22 2.68419 0.00000 0.00000 0.00002 0.00002 2.68421 R23 2.68422 0.00000 0.00000 -0.00003 -0.00003 2.68419 R24 2.08721 0.00000 0.00000 0.00000 0.00000 2.08721 R25 2.06663 0.00000 0.00000 0.00000 0.00000 2.06663 A1 2.06893 0.00000 0.00000 0.00000 0.00000 2.06893 A2 2.09668 0.00000 0.00000 0.00000 0.00000 2.09668 A3 2.09030 0.00000 0.00000 0.00000 0.00000 2.09030 A4 1.69862 0.00000 0.00000 0.00000 0.00000 1.69862 A5 2.07693 0.00000 0.00000 0.00000 0.00000 2.07693 A6 2.10638 0.00000 0.00000 0.00000 0.00000 2.10638 A7 1.73642 0.00000 0.00000 0.00000 0.00000 1.73642 A8 1.64332 0.00000 0.00000 -0.00001 -0.00001 1.64331 A9 2.02353 0.00000 0.00000 0.00000 0.00000 2.02353 A10 1.69863 0.00000 0.00000 0.00001 0.00001 1.69863 A11 2.07693 0.00000 0.00000 0.00000 0.00000 2.07693 A12 2.10638 0.00000 0.00000 0.00000 0.00000 2.10637 A13 1.73641 0.00000 0.00000 0.00000 0.00000 1.73641 A14 1.64333 0.00000 0.00000 -0.00001 -0.00001 1.64332 A15 2.02353 0.00000 0.00000 0.00000 0.00000 2.02353 A16 2.06893 0.00000 0.00000 0.00000 0.00000 2.06893 A17 2.09030 0.00000 0.00000 0.00000 0.00000 2.09030 A18 2.09668 0.00000 0.00000 0.00000 0.00000 2.09668 A19 1.54516 0.00000 0.00000 -0.00001 -0.00001 1.54515 A20 1.86839 0.00000 0.00000 0.00000 0.00000 1.86839 A21 1.78530 0.00000 0.00000 -0.00001 -0.00001 1.78529 A22 2.22117 0.00000 0.00000 0.00000 0.00000 2.22117 A23 2.03256 0.00000 0.00000 0.00001 0.00001 2.03257 A24 1.90162 0.00000 0.00000 0.00000 0.00000 1.90162 A25 1.86840 0.00000 0.00000 0.00000 0.00000 1.86840 A26 1.54517 0.00000 0.00000 0.00000 0.00000 1.54516 A27 1.78528 0.00000 0.00000 0.00001 0.00001 1.78529 A28 2.22116 0.00000 0.00000 0.00001 0.00001 2.22117 A29 1.90162 0.00000 0.00000 -0.00001 -0.00001 1.90161 A30 2.03256 0.00000 0.00000 0.00000 0.00000 2.03256 A31 1.92253 0.00000 0.00000 0.00000 0.00000 1.92253 A32 1.88606 0.00000 0.00000 0.00000 0.00000 1.88606 A33 1.96913 0.00000 0.00000 0.00000 0.00000 1.96913 A34 1.83827 0.00000 0.00000 0.00000 0.00000 1.83827 A35 1.93678 0.00000 0.00000 0.00000 0.00000 1.93677 A36 1.90566 0.00000 0.00000 0.00000 0.00000 1.90566 A37 1.96913 0.00000 0.00000 0.00000 0.00000 1.96913 A38 1.92253 0.00000 0.00000 0.00000 0.00000 1.92253 A39 1.88606 0.00000 0.00000 0.00000 0.00000 1.88606 A40 1.93678 0.00000 0.00000 0.00000 0.00000 1.93678 A41 1.90566 0.00000 0.00000 0.00000 0.00000 1.90566 A42 1.83827 0.00000 0.00000 0.00000 0.00000 1.83827 A43 1.84738 0.00000 0.00000 -0.00002 -0.00002 1.84737 A44 1.84737 0.00000 0.00000 0.00000 0.00000 1.84737 A45 1.87274 0.00000 0.00000 -0.00001 -0.00001 1.87273 A46 1.91793 0.00000 0.00000 0.00000 0.00000 1.91792 A47 1.91216 0.00000 0.00000 -0.00001 -0.00001 1.91215 A48 1.91793 0.00000 0.00000 -0.00001 -0.00001 1.91793 A49 1.91215 0.00000 0.00000 0.00002 0.00002 1.91217 A50 1.93005 0.00000 0.00000 0.00001 0.00001 1.93005 D1 -1.15224 0.00000 0.00000 0.00000 0.00000 -1.15224 D2 -2.98740 0.00000 0.00000 0.00001 0.00001 -2.98739 D3 0.58048 0.00000 0.00000 0.00000 0.00000 0.58048 D4 1.74006 0.00000 0.00000 0.00000 0.00000 1.74005 D5 -0.09510 0.00000 0.00000 0.00000 0.00000 -0.09510 D6 -2.81041 0.00000 0.00000 -0.00001 -0.00001 -2.81042 D7 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D8 2.89323 0.00000 0.00000 -0.00001 -0.00001 2.89322 D9 -2.89322 0.00000 0.00000 0.00000 0.00000 -2.89323 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -3.03996 0.00000 0.00000 0.00003 0.00003 -3.03994 D12 0.99644 0.00000 0.00000 0.00003 0.00003 0.99647 D13 -1.00179 0.00000 0.00000 0.00003 0.00003 -1.00176 D14 -0.92576 0.00000 0.00000 0.00003 0.00003 -0.92573 D15 3.11064 0.00000 0.00000 0.00003 0.00003 3.11067 D16 1.11241 0.00000 0.00000 0.00003 0.00003 1.11244 D17 1.11944 0.00000 0.00000 0.00002 0.00002 1.11946 D18 -1.12734 0.00000 0.00000 0.00003 0.00003 -1.12732 D19 -3.12558 0.00000 0.00000 0.00003 0.00003 -3.12555 D20 -0.55002 0.00000 0.00000 0.00003 0.00003 -0.54999 D21 -2.72491 0.00000 0.00000 0.00003 0.00003 -2.72489 D22 1.55863 0.00000 0.00000 0.00003 0.00003 1.55866 D23 1.21371 0.00000 0.00000 0.00002 0.00002 1.21373 D24 -0.96119 0.00000 0.00000 0.00002 0.00002 -0.96117 D25 -2.96083 0.00000 0.00000 0.00002 0.00002 -2.96081 D26 3.00546 0.00000 0.00000 0.00002 0.00002 3.00547 D27 0.83056 0.00000 0.00000 0.00002 0.00002 0.83057 D28 -1.16908 0.00000 0.00000 0.00002 0.00002 -1.16906 D29 1.15225 0.00000 0.00000 0.00000 0.00000 1.15225 D30 -1.74004 0.00000 0.00000 0.00000 0.00000 -1.74004 D31 2.98739 0.00000 0.00000 0.00001 0.00001 2.98740 D32 0.09510 0.00000 0.00000 0.00001 0.00001 0.09511 D33 -0.58049 0.00000 0.00000 0.00000 0.00000 -0.58049 D34 2.81040 0.00000 0.00000 0.00000 0.00000 2.81041 D35 -0.99646 0.00000 0.00000 0.00003 0.00003 -0.99643 D36 3.03995 0.00000 0.00000 0.00002 0.00002 3.03997 D37 1.00177 0.00000 0.00000 0.00003 0.00003 1.00180 D38 -3.11066 0.00000 0.00000 0.00003 0.00003 -3.11063 D39 0.92575 0.00000 0.00000 0.00002 0.00002 0.92577 D40 -1.11242 0.00000 0.00000 0.00002 0.00002 -1.11240 D41 1.12733 0.00000 0.00000 0.00003 0.00003 1.12735 D42 -1.11945 0.00000 0.00000 0.00002 0.00002 -1.11943 D43 3.12556 0.00000 0.00000 0.00002 0.00002 3.12558 D44 2.72493 0.00000 0.00000 0.00002 0.00002 2.72494 D45 -1.55862 0.00000 0.00000 0.00002 0.00002 -1.55860 D46 0.55003 0.00000 0.00000 0.00002 0.00002 0.55005 D47 0.96118 0.00000 0.00000 0.00001 0.00001 0.96120 D48 2.96083 0.00000 0.00000 0.00001 0.00001 2.96084 D49 -1.21371 0.00000 0.00000 0.00001 0.00001 -1.21370 D50 -0.83055 0.00000 0.00000 0.00002 0.00002 -0.83054 D51 1.16909 0.00000 0.00000 0.00001 0.00001 1.16910 D52 -3.00545 0.00000 0.00000 0.00002 0.00002 -3.00544 D53 0.00001 0.00000 0.00000 -0.00003 -0.00003 -0.00002 D54 1.77182 0.00000 0.00000 -0.00004 -0.00004 1.77179 D55 -1.91849 0.00000 0.00000 -0.00004 -0.00004 -1.91853 D56 -1.77178 0.00000 0.00000 -0.00002 -0.00002 -1.77181 D57 0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00000 D58 2.59290 0.00000 0.00000 -0.00003 -0.00003 2.59288 D59 1.91852 0.00000 0.00000 -0.00004 -0.00004 1.91848 D60 -2.59285 0.00000 0.00000 -0.00005 -0.00005 -2.59290 D61 0.00003 0.00000 0.00000 -0.00005 -0.00005 -0.00002 D62 2.15988 0.00000 0.00000 0.00009 0.00009 2.15996 D63 -2.47332 0.00000 0.00000 0.00007 0.00007 -2.47324 D64 0.18614 0.00000 0.00000 0.00009 0.00009 0.18623 D65 -2.15992 0.00000 0.00000 -0.00002 -0.00002 -2.15994 D66 -0.18618 0.00000 0.00000 -0.00002 -0.00002 -0.18620 D67 2.47327 0.00000 0.00000 -0.00002 -0.00002 2.47325 D68 0.00000 0.00000 0.00000 -0.00003 -0.00003 -0.00004 D69 2.16708 0.00000 0.00000 -0.00003 -0.00003 2.16705 D70 -2.09744 0.00000 0.00000 -0.00003 -0.00003 -2.09747 D71 -2.16709 0.00000 0.00000 -0.00003 -0.00003 -2.16712 D72 -0.00001 0.00000 0.00000 -0.00003 -0.00003 -0.00004 D73 2.01866 0.00000 0.00000 -0.00003 -0.00003 2.01863 D74 2.09743 0.00000 0.00000 -0.00003 -0.00003 2.09740 D75 -2.01867 0.00000 0.00000 -0.00003 -0.00003 -2.01870 D76 -0.00001 0.00000 0.00000 -0.00003 -0.00003 -0.00004 D77 -0.29980 0.00000 0.00000 -0.00010 -0.00010 -0.29990 D78 1.78494 0.00000 0.00000 -0.00012 -0.00012 1.78482 D79 -2.37438 0.00000 0.00000 -0.00012 -0.00012 -2.37450 D80 0.29981 0.00000 0.00000 0.00008 0.00008 0.29989 D81 -1.78492 0.00000 0.00000 0.00009 0.00009 -1.78483 D82 2.37441 0.00000 0.00000 0.00007 0.00007 2.37448 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000212 0.001800 YES RMS Displacement 0.000037 0.001200 YES Predicted change in Energy=-3.180305D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3827 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4115 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0871 -DE/DX = 0.0 ! ! R4 R(2,7) 2.3013 -DE/DX = 0.0 ! ! R5 R(2,12) 1.0889 -DE/DX = 0.0 ! ! R6 R(2,16) 1.5147 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3827 -DE/DX = 0.0 ! ! R8 R(3,9) 2.3013 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0889 -DE/DX = 0.0 ! ! R10 R(3,13) 1.5147 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0871 -DE/DX = 0.0 ! ! R12 R(7,8) 1.0814 -DE/DX = 0.0 ! ! R13 R(7,9) 1.3832 -DE/DX = 0.0 ! ! R14 R(7,19) 1.3929 -DE/DX = 0.0 ! ! R15 R(9,10) 1.0814 -DE/DX = 0.0 ! ! R16 R(9,20) 1.3929 -DE/DX = 0.0 ! ! R17 R(13,14) 1.0984 -DE/DX = 0.0 ! ! R18 R(13,15) 1.0987 -DE/DX = 0.0 ! ! R19 R(13,16) 1.5577 -DE/DX = 0.0 ! ! R20 R(16,17) 1.0984 -DE/DX = 0.0 ! ! R21 R(16,18) 1.0987 -DE/DX = 0.0 ! ! R22 R(19,21) 1.4204 -DE/DX = 0.0 ! ! R23 R(20,21) 1.4204 -DE/DX = 0.0 ! ! R24 R(21,22) 1.1045 -DE/DX = 0.0 ! ! R25 R(21,23) 1.0936 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.541 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.1308 -DE/DX = 0.0 ! ! A3 A(4,1,5) 119.7656 -DE/DX = 0.0 ! ! A4 A(1,2,7) 97.3238 -DE/DX = 0.0 ! ! A5 A(1,2,12) 118.9994 -DE/DX = 0.0 ! ! A6 A(1,2,16) 120.6866 -DE/DX = 0.0 ! ! A7 A(7,2,12) 99.4895 -DE/DX = 0.0 ! ! A8 A(7,2,16) 94.155 -DE/DX = 0.0 ! ! A9 A(12,2,16) 115.9398 -DE/DX = 0.0 ! ! A10 A(4,3,9) 97.3241 -DE/DX = 0.0 ! ! A11 A(4,3,11) 118.9994 -DE/DX = 0.0 ! ! A12 A(4,3,13) 120.6865 -DE/DX = 0.0 ! ! A13 A(9,3,11) 99.4888 -DE/DX = 0.0 ! ! A14 A(9,3,13) 94.1557 -DE/DX = 0.0 ! ! A15 A(11,3,13) 115.9399 -DE/DX = 0.0 ! ! A16 A(1,4,3) 118.5408 -DE/DX = 0.0 ! ! A17 A(1,4,6) 119.7655 -DE/DX = 0.0 ! ! A18 A(3,4,6) 120.1309 -DE/DX = 0.0 ! ! A19 A(2,7,8) 88.5312 -DE/DX = 0.0 ! ! A20 A(2,7,9) 107.0507 -DE/DX = 0.0 ! ! A21 A(2,7,19) 102.2904 -DE/DX = 0.0 ! ! A22 A(8,7,9) 127.2638 -DE/DX = 0.0 ! ! A23 A(8,7,19) 116.4571 -DE/DX = 0.0 ! ! A24 A(9,7,19) 108.9548 -DE/DX = 0.0 ! ! A25 A(3,9,7) 107.0516 -DE/DX = 0.0 ! ! A26 A(3,9,10) 88.5316 -DE/DX = 0.0 ! ! A27 A(3,9,20) 102.2891 -DE/DX = 0.0 ! ! A28 A(7,9,10) 127.2632 -DE/DX = 0.0 ! ! A29 A(7,9,20) 108.9549 -DE/DX = 0.0 ! ! A30 A(10,9,20) 116.4574 -DE/DX = 0.0 ! ! A31 A(3,13,14) 110.1527 -DE/DX = 0.0 ! ! A32 A(3,13,15) 108.0634 -DE/DX = 0.0 ! ! A33 A(3,13,16) 112.8229 -DE/DX = 0.0 ! ! A34 A(14,13,15) 105.3253 -DE/DX = 0.0 ! ! A35 A(14,13,16) 110.9691 -DE/DX = 0.0 ! ! A36 A(15,13,16) 109.1862 -DE/DX = 0.0 ! ! A37 A(2,16,13) 112.8229 -DE/DX = 0.0 ! ! A38 A(2,16,17) 110.1526 -DE/DX = 0.0 ! ! A39 A(2,16,18) 108.0635 -DE/DX = 0.0 ! ! A40 A(13,16,17) 110.9691 -DE/DX = 0.0 ! ! A41 A(13,16,18) 109.1862 -DE/DX = 0.0 ! ! A42 A(17,16,18) 105.3253 -DE/DX = 0.0 ! ! A43 A(7,19,21) 105.8472 -DE/DX = 0.0 ! ! A44 A(9,20,21) 105.8467 -DE/DX = 0.0 ! ! A45 A(19,21,20) 107.3 -DE/DX = 0.0 ! ! A46 A(19,21,22) 109.8892 -DE/DX = 0.0 ! ! A47 A(19,21,23) 109.559 -DE/DX = 0.0 ! ! A48 A(20,21,22) 109.8894 -DE/DX = 0.0 ! ! A49 A(20,21,23) 109.5579 -DE/DX = 0.0 ! ! A50 A(22,21,23) 110.5836 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -66.0186 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -171.1653 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) 33.259 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 99.6979 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) -5.4488 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) -161.0245 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0004 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) 165.7698 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -165.7696 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) -0.0001 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) -174.1769 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) 57.092 -DE/DX = 0.0 ! ! D13 D(1,2,7,19) -57.3985 -DE/DX = 0.0 ! ! D14 D(12,2,7,8) -53.0421 -DE/DX = 0.0 ! ! D15 D(12,2,7,9) 178.2268 -DE/DX = 0.0 ! ! D16 D(12,2,7,19) 63.7363 -DE/DX = 0.0 ! ! D17 D(16,2,7,8) 64.1392 -DE/DX = 0.0 ! ! D18 D(16,2,7,9) -64.5919 -DE/DX = 0.0 ! ! D19 D(16,2,7,19) -179.0824 -DE/DX = 0.0 ! ! D20 D(1,2,16,13) -31.5137 -DE/DX = 0.0 ! ! D21 D(1,2,16,17) -156.1261 -DE/DX = 0.0 ! ! D22 D(1,2,16,18) 89.3029 -DE/DX = 0.0 ! ! D23 D(7,2,16,13) 69.5403 -DE/DX = 0.0 ! ! D24 D(7,2,16,17) -55.072 -DE/DX = 0.0 ! ! D25 D(7,2,16,18) -169.6431 -DE/DX = 0.0 ! ! D26 D(12,2,16,13) 172.2 -DE/DX = 0.0 ! ! D27 D(12,2,16,17) 47.5876 -DE/DX = 0.0 ! ! D28 D(12,2,16,18) -66.9835 -DE/DX = 0.0 ! ! D29 D(9,3,4,1) 66.0189 -DE/DX = 0.0 ! ! D30 D(9,3,4,6) -99.6971 -DE/DX = 0.0 ! ! D31 D(11,3,4,1) 171.1649 -DE/DX = 0.0 ! ! D32 D(11,3,4,6) 5.449 -DE/DX = 0.0 ! ! D33 D(13,3,4,1) -33.2597 -DE/DX = 0.0 ! ! D34 D(13,3,4,6) 161.0243 -DE/DX = 0.0 ! ! D35 D(4,3,9,7) -57.093 -DE/DX = 0.0 ! ! D36 D(4,3,9,10) 174.1762 -DE/DX = 0.0 ! ! D37 D(4,3,9,20) 57.3974 -DE/DX = 0.0 ! ! D38 D(11,3,9,7) -178.2277 -DE/DX = 0.0 ! ! D39 D(11,3,9,10) 53.0415 -DE/DX = 0.0 ! ! D40 D(11,3,9,20) -63.7372 -DE/DX = 0.0 ! ! D41 D(13,3,9,7) 64.591 -DE/DX = 0.0 ! ! D42 D(13,3,9,10) -64.1399 -DE/DX = 0.0 ! ! D43 D(13,3,9,20) 179.0814 -DE/DX = 0.0 ! ! D44 D(4,3,13,14) 156.1267 -DE/DX = 0.0 ! ! D45 D(4,3,13,15) -89.3022 -DE/DX = 0.0 ! ! D46 D(4,3,13,16) 31.5142 -DE/DX = 0.0 ! ! D47 D(9,3,13,14) 55.0718 -DE/DX = 0.0 ! ! D48 D(9,3,13,15) 169.6429 -DE/DX = 0.0 ! ! D49 D(9,3,13,16) -69.5407 -DE/DX = 0.0 ! ! D50 D(11,3,13,14) -47.5873 -DE/DX = 0.0 ! ! D51 D(11,3,13,15) 66.9838 -DE/DX = 0.0 ! ! D52 D(11,3,13,16) -172.1998 -DE/DX = 0.0 ! ! D53 D(2,7,9,3) 0.0005 -DE/DX = 0.0 ! ! D54 D(2,7,9,10) 101.5179 -DE/DX = 0.0 ! ! D55 D(2,7,9,20) -109.9213 -DE/DX = 0.0 ! ! D56 D(8,7,9,3) -101.5158 -DE/DX = 0.0 ! ! D57 D(8,7,9,10) 0.0016 -DE/DX = 0.0 ! ! D58 D(8,7,9,20) 148.5624 -DE/DX = 0.0 ! ! D59 D(19,7,9,3) 109.9233 -DE/DX = 0.0 ! ! D60 D(19,7,9,10) -148.5594 -DE/DX = 0.0 ! ! D61 D(19,7,9,20) 0.0015 -DE/DX = 0.0 ! ! D62 D(2,7,19,21) 123.7518 -DE/DX = 0.0 ! ! D63 D(8,7,19,21) -141.7106 -DE/DX = 0.0 ! ! D64 D(9,7,19,21) 10.6651 -DE/DX = 0.0 ! ! D65 D(3,9,20,21) -123.7544 -DE/DX = 0.0 ! ! D66 D(7,9,20,21) -10.6672 -DE/DX = 0.0 ! ! D67 D(10,9,20,21) 141.708 -DE/DX = 0.0 ! ! D68 D(3,13,16,2) -0.0002 -DE/DX = 0.0 ! ! D69 D(3,13,16,17) 124.1647 -DE/DX = 0.0 ! ! D70 D(3,13,16,18) -120.1743 -DE/DX = 0.0 ! ! D71 D(14,13,16,2) -124.1653 -DE/DX = 0.0 ! ! D72 D(14,13,16,17) -0.0004 -DE/DX = 0.0 ! ! D73 D(14,13,16,18) 115.6606 -DE/DX = 0.0 ! ! D74 D(15,13,16,2) 120.1737 -DE/DX = 0.0 ! ! D75 D(15,13,16,17) -115.6614 -DE/DX = 0.0 ! ! D76 D(15,13,16,18) -0.0004 -DE/DX = 0.0 ! ! D77 D(7,19,21,20) -17.1772 -DE/DX = 0.0 ! ! D78 D(7,19,21,22) 102.2693 -DE/DX = 0.0 ! ! D79 D(7,19,21,23) -136.0422 -DE/DX = 0.0 ! ! D80 D(9,20,21,19) 17.178 -DE/DX = 0.0 ! ! D81 D(9,20,21,22) -102.2684 -DE/DX = 0.0 ! ! D82 D(9,20,21,23) 136.0437 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.785169 0.706717 1.529042 2 6 0 -1.107995 1.366538 0.357580 3 6 0 -1.107772 -1.366250 0.359436 4 6 0 -0.785058 -0.704785 1.530003 5 1 0 -0.318525 1.246997 2.348850 6 1 0 -0.318326 -1.243873 2.350546 7 6 0 0.716325 0.691030 -0.871900 8 1 0 0.387321 1.345208 -1.667620 9 6 0 0.716426 -0.692156 -0.870940 10 1 0 0.387538 -1.347477 -1.665767 11 1 0 -0.970415 -2.445248 0.307695 12 1 0 -0.970814 2.445486 0.304371 13 6 0 -2.115289 -0.779443 -0.607533 14 1 0 -1.943364 -1.173195 -1.618414 15 1 0 -3.112672 -1.140405 -0.321038 16 6 0 -2.115415 0.778252 -0.608593 17 1 0 -1.943546 1.170654 -1.620009 18 1 0 -3.112858 1.139443 -0.322597 19 8 0 1.780831 1.144076 -0.096256 20 8 0 1.780974 -1.143970 -0.094644 21 6 0 2.578797 0.000303 0.173195 22 1 0 3.468215 -0.000098 -0.481681 23 1 0 2.876209 0.001054 1.225590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382716 0.000000 3 C 2.401925 2.732788 0.000000 4 C 1.411503 2.401925 1.382717 0.000000 5 H 1.087081 2.145393 3.377831 2.167399 0.000000 6 H 2.167398 3.377830 2.145395 1.087081 2.490871 7 C 2.831829 2.301321 3.012627 3.157783 3.428301 8 H 3.464254 2.517511 3.700847 3.975140 4.079203 9 C 3.157776 3.012639 2.301289 2.831809 3.898524 10 H 3.975143 3.700869 2.517490 3.464243 4.831871 11 H 3.385393 3.814593 1.088936 2.134854 4.268952 12 H 2.134854 1.088936 3.814593 3.385394 2.457998 13 C 2.922815 2.559554 1.514748 2.518759 4.009367 14 H 3.844732 3.324551 2.155777 3.387272 4.923070 15 H 3.500275 3.280855 2.129243 3.005646 4.542604 16 C 2.518761 1.514749 2.559553 2.922815 3.492135 17 H 3.387270 2.155777 3.324546 3.844730 4.289331 18 H 3.005654 2.129245 3.280859 3.500280 3.867363 19 O 3.068751 2.932707 3.854013 3.556232 3.224350 20 O 3.556190 3.853998 2.932653 3.068694 4.011893 21 C 3.695079 3.936118 3.936108 3.695077 3.831735 22 H 4.757507 4.849098 4.849073 4.757498 4.889433 23 H 3.741087 4.300218 4.300215 3.741089 3.608381 6 7 8 9 10 6 H 0.000000 7 C 3.898527 0.000000 8 H 4.831867 1.081370 0.000000 9 C 3.428277 1.383186 2.212207 0.000000 10 H 4.079185 2.212202 2.692686 1.081371 0.000000 11 H 2.458000 3.751370 4.484737 2.703321 2.635088 12 H 4.268951 2.703363 2.635127 3.751391 4.484767 13 C 3.492134 3.201597 3.449781 2.845279 2.776088 14 H 4.289334 3.332651 3.431744 2.804389 2.337888 15 H 3.867355 4.280050 4.499057 3.894267 3.755349 16 C 4.009367 2.845292 2.776088 3.201601 3.449799 17 H 4.923067 2.804392 2.337878 3.332659 3.431768 18 H 4.542609 3.894284 3.755353 4.280053 4.499072 19 O 4.011932 1.392856 2.109860 2.259389 3.257678 20 O 3.224282 2.259387 3.257688 1.392851 2.109860 21 C 3.831730 2.244578 3.162267 2.244581 3.162263 22 H 4.889415 2.864058 3.564857 2.864055 3.564837 23 H 3.608383 3.088792 4.046230 3.088793 4.046229 11 12 13 14 15 11 H 0.000000 12 H 4.890735 0.000000 13 C 2.218847 3.541407 0.000000 14 H 2.504924 4.211628 1.098399 0.000000 15 H 2.585959 4.223424 1.098702 1.746867 0.000000 16 C 3.541406 2.218847 1.557696 2.203971 2.181388 17 H 4.211623 2.504923 2.203970 2.343850 2.897444 18 H 4.223427 2.585960 2.181389 2.897439 2.279849 19 O 4.540459 3.070134 4.375052 4.642880 5.405160 20 O 3.070072 4.540457 3.946746 4.024105 4.898882 21 C 4.312275 4.312292 4.822031 5.003688 5.825659 22 H 5.128675 5.128718 5.639037 5.652743 6.680882 23 H 4.650101 4.650106 5.374437 5.717998 6.289808 16 17 18 19 20 16 C 0.000000 17 H 1.098399 0.000000 18 H 1.098702 1.746867 0.000000 19 O 3.946776 4.024116 4.898922 0.000000 20 O 4.375035 4.642873 5.405139 2.288046 0.000000 21 C 4.822035 5.003687 5.825666 1.420412 1.420429 22 H 5.639048 5.652752 6.680897 2.074838 2.074855 23 H 5.374437 5.717992 6.289812 2.062433 2.062435 21 22 23 21 C 0.000000 22 H 1.104504 0.000000 23 H 1.093613 1.807000 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.814117 -0.705731 1.467048 2 6 0 1.103094 -1.366393 0.287251 3 6 0 1.103082 1.366395 0.287203 4 6 0 0.814114 0.705772 1.467025 5 1 0 0.371202 -1.245404 2.300310 6 1 0 0.371196 1.245467 2.300270 7 6 0 -0.755778 -0.691601 -0.889748 8 1 0 -0.449823 -1.346359 -1.694139 9 6 0 -0.755772 0.691585 -0.889752 10 1 0 -0.449831 1.346327 -1.694163 11 1 0 0.964356 2.445367 0.238677 12 1 0 0.964379 -2.445368 0.238761 13 6 0 2.082351 0.778837 -0.707920 14 1 0 1.881458 1.171897 -1.713716 15 1 0 3.087578 1.139920 -0.450468 16 6 0 2.082356 -0.778859 -0.707895 17 1 0 1.881459 -1.171953 -1.713678 18 1 0 3.087588 -1.139928 -0.450439 19 8 0 -1.797571 -1.144023 -0.083505 20 8 0 -1.797537 1.144023 -0.083489 21 6 0 -2.587396 -0.000001 0.207975 22 1 0 -3.495273 0.000013 -0.421062 23 1 0 -2.854431 0.000005 1.268485 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9530954 0.9989426 0.9274120 ********************************************************************** 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 -- -19.16816 -19.16815 -10.28601 -10.23736 -10.23675 Alpha occ. eigenvalues -- -10.18582 -10.18565 -10.18501 -10.18499 -10.16920 Alpha occ. eigenvalues -- -10.16871 -1.10216 -1.00643 -0.83058 -0.76115 Alpha occ. eigenvalues -- -0.73600 -0.72996 -0.64146 -0.60791 -0.60675 Alpha occ. eigenvalues -- -0.58529 -0.52886 -0.50067 -0.49470 -0.47085 Alpha occ. eigenvalues -- -0.45313 -0.45145 -0.43983 -0.40849 -0.39750 Alpha occ. eigenvalues -- -0.38851 -0.37957 -0.36267 -0.35120 -0.34586 Alpha occ. eigenvalues -- -0.32857 -0.32254 -0.31725 -0.27470 -0.19650 Alpha occ. eigenvalues -- -0.19046 Alpha virt. eigenvalues -- -0.00466 0.01550 0.08097 0.10932 0.11264 Alpha virt. eigenvalues -- 0.11963 0.13057 0.13380 0.14566 0.15451 Alpha virt. eigenvalues -- 0.16963 0.17168 0.17515 0.18013 0.19724 Alpha virt. eigenvalues -- 0.20298 0.21255 0.24288 0.24316 0.24792 Alpha virt. eigenvalues -- 0.30571 0.31747 0.32875 0.37594 0.43551 Alpha virt. eigenvalues -- 0.47074 0.48278 0.48728 0.50571 0.53034 Alpha virt. eigenvalues -- 0.53413 0.54685 0.57022 0.57360 0.58246 Alpha virt. eigenvalues -- 0.58295 0.60596 0.62650 0.64671 0.65172 Alpha virt. eigenvalues -- 0.68028 0.69185 0.72540 0.73820 0.74715 Alpha virt. eigenvalues -- 0.76306 0.80488 0.81307 0.82470 0.83564 Alpha virt. eigenvalues -- 0.84783 0.84915 0.85901 0.86663 0.88220 Alpha virt. eigenvalues -- 0.88805 0.89111 0.89725 0.90405 0.91950 Alpha virt. eigenvalues -- 0.95052 0.96224 0.97339 0.98571 1.01136 Alpha virt. eigenvalues -- 1.05339 1.07595 1.12051 1.12964 1.14040 Alpha virt. eigenvalues -- 1.14801 1.19964 1.20285 1.25155 1.28986 Alpha virt. eigenvalues -- 1.31435 1.32924 1.40000 1.41504 1.44138 Alpha virt. eigenvalues -- 1.46301 1.48676 1.53308 1.56358 1.58426 Alpha virt. eigenvalues -- 1.62895 1.64392 1.68000 1.73235 1.74718 Alpha virt. eigenvalues -- 1.75976 1.79201 1.85804 1.87100 1.89386 Alpha virt. eigenvalues -- 1.89857 1.94415 1.96131 1.96321 1.98905 Alpha virt. eigenvalues -- 2.01305 2.01543 2.02317 2.05924 2.07775 Alpha virt. eigenvalues -- 2.09869 2.11357 2.18143 2.18395 2.23773 Alpha virt. eigenvalues -- 2.26174 2.27800 2.27928 2.31621 2.31861 Alpha virt. eigenvalues -- 2.37238 2.41461 2.44857 2.45986 2.46412 Alpha virt. eigenvalues -- 2.48231 2.51067 2.55070 2.59082 2.63377 Alpha virt. eigenvalues -- 2.64871 2.67401 2.69187 2.70141 2.75476 Alpha virt. eigenvalues -- 2.76787 2.80338 2.88882 2.89673 2.94340 Alpha virt. eigenvalues -- 3.13282 3.13766 4.01217 4.12436 4.12767 Alpha virt. eigenvalues -- 4.22311 4.28829 4.36074 4.37975 4.44860 Alpha virt. eigenvalues -- 4.50901 4.60318 4.87069 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.863727 0.567652 -0.040474 0.513827 0.366952 -0.050066 2 C 0.567652 4.996745 -0.023142 -0.040474 -0.049081 0.005864 3 C -0.040474 -0.023142 4.996749 0.567649 0.005864 -0.049081 4 C 0.513827 -0.040474 0.567649 4.863731 -0.050066 0.366952 5 H 0.366952 -0.049081 0.005864 -0.050066 0.612038 -0.007052 6 H -0.050066 0.005864 -0.049081 0.366952 -0.007052 0.612037 7 C -0.014255 0.108537 -0.005092 -0.027115 0.000048 0.000247 8 H -0.000242 -0.025392 0.001566 0.001156 -0.000105 0.000012 9 C -0.027115 -0.005092 0.108540 -0.014258 0.000247 0.000047 10 H 0.001156 0.001566 -0.025394 -0.000242 0.000012 -0.000105 11 H 0.007056 0.000197 0.361724 -0.038387 -0.000146 -0.007912 12 H -0.038388 0.361724 0.000197 0.007056 -0.007912 -0.000146 13 C -0.030103 -0.035060 0.371245 -0.024778 -0.000116 0.005620 14 H 0.000899 0.001630 -0.037735 0.003485 0.000016 -0.000185 15 H 0.001826 0.002204 -0.034277 -0.005795 -0.000002 -0.000064 16 C -0.024778 0.371245 -0.035060 -0.030103 0.005620 -0.000116 17 H 0.003485 -0.037734 0.001630 0.000899 -0.000185 0.000016 18 H -0.005795 -0.034277 0.002204 0.001826 -0.000064 -0.000002 19 O 0.001634 -0.020416 -0.000065 0.002487 0.000452 -0.000013 20 O 0.002488 -0.000065 -0.020418 0.001635 -0.000013 0.000452 21 C 0.002100 0.001060 0.001060 0.002100 0.000109 0.000109 22 H 0.000173 -0.000104 -0.000104 0.000173 0.000002 0.000002 23 H -0.000031 0.000224 0.000224 -0.000031 0.000088 0.000088 7 8 9 10 11 12 1 C -0.014255 -0.000242 -0.027115 0.001156 0.007056 -0.038388 2 C 0.108537 -0.025392 -0.005092 0.001566 0.000197 0.361724 3 C -0.005092 0.001566 0.108540 -0.025394 0.361724 0.000197 4 C -0.027115 0.001156 -0.014258 -0.000242 -0.038387 0.007056 5 H 0.000048 -0.000105 0.000247 0.000012 -0.000146 -0.007912 6 H 0.000247 0.000012 0.000047 -0.000105 -0.007912 -0.000146 7 C 4.925523 0.363432 0.511600 -0.045542 0.000944 -0.008911 8 H 0.363432 0.566862 -0.045541 -0.000241 -0.000045 0.000008 9 C 0.511600 -0.045541 4.925530 0.363432 -0.008912 0.000944 10 H -0.045542 -0.000241 0.363432 0.566864 0.000008 -0.000045 11 H 0.000944 -0.000045 -0.008912 0.000008 0.610169 -0.000003 12 H -0.008911 0.000008 0.000944 -0.000045 -0.000003 0.610169 13 C -0.008677 0.000176 -0.016332 -0.002075 -0.053203 0.005214 14 H 0.000461 -0.000512 -0.005303 0.007936 -0.001210 -0.000165 15 H 0.000389 0.000014 0.002106 -0.000275 -0.000543 -0.000109 16 C -0.016330 -0.002075 -0.008677 0.000176 0.005214 -0.053203 17 H -0.005303 0.007936 0.000461 -0.000512 -0.000165 -0.001210 18 H 0.002106 -0.000275 0.000389 0.000014 -0.000109 -0.000543 19 O 0.232695 -0.034858 -0.040868 0.002097 -0.000014 0.000693 20 O -0.040868 0.002097 0.232690 -0.034858 0.000693 -0.000014 21 C -0.062505 0.005511 -0.062504 0.005511 -0.000073 -0.000073 22 H 0.005057 0.000718 0.005056 0.000718 0.000000 0.000000 23 H 0.005080 -0.000316 0.005081 -0.000316 0.000003 0.000003 13 14 15 16 17 18 1 C -0.030103 0.000899 0.001826 -0.024778 0.003485 -0.005795 2 C -0.035060 0.001630 0.002204 0.371245 -0.037734 -0.034277 3 C 0.371245 -0.037735 -0.034277 -0.035060 0.001630 0.002204 4 C -0.024778 0.003485 -0.005795 -0.030103 0.000899 0.001826 5 H -0.000116 0.000016 -0.000002 0.005620 -0.000185 -0.000064 6 H 0.005620 -0.000185 -0.000064 -0.000116 0.000016 -0.000002 7 C -0.008677 0.000461 0.000389 -0.016330 -0.005303 0.002106 8 H 0.000176 -0.000512 0.000014 -0.002075 0.007936 -0.000275 9 C -0.016332 -0.005303 0.002106 -0.008677 0.000461 0.000389 10 H -0.002075 0.007936 -0.000275 0.000176 -0.000512 0.000014 11 H -0.053203 -0.001210 -0.000543 0.005214 -0.000165 -0.000109 12 H 0.005214 -0.000165 -0.000109 -0.053203 -0.001210 -0.000543 13 C 5.075104 0.356897 0.368635 0.329132 -0.028735 -0.035145 14 H 0.356897 0.625276 -0.043447 -0.028735 -0.011481 0.004708 15 H 0.368635 -0.043447 0.601427 -0.035145 0.004708 -0.010672 16 C 0.329132 -0.028735 -0.035145 5.075103 0.356897 0.368635 17 H -0.028735 -0.011481 0.004708 0.356897 0.625276 -0.043447 18 H -0.035145 0.004708 -0.010672 0.368635 -0.043447 0.601427 19 O 0.000172 -0.000004 -0.000001 0.000366 0.000143 -0.000024 20 O 0.000366 0.000143 -0.000024 0.000172 -0.000004 -0.000001 21 C 0.000003 -0.000011 0.000000 0.000003 -0.000011 0.000000 22 H 0.000003 0.000001 0.000000 0.000003 0.000001 0.000000 23 H -0.000003 -0.000001 0.000000 -0.000003 -0.000001 0.000000 19 20 21 22 23 1 C 0.001634 0.002488 0.002100 0.000173 -0.000031 2 C -0.020416 -0.000065 0.001060 -0.000104 0.000224 3 C -0.000065 -0.020418 0.001060 -0.000104 0.000224 4 C 0.002487 0.001635 0.002100 0.000173 -0.000031 5 H 0.000452 -0.000013 0.000109 0.000002 0.000088 6 H -0.000013 0.000452 0.000109 0.000002 0.000088 7 C 0.232695 -0.040868 -0.062505 0.005057 0.005080 8 H -0.034858 0.002097 0.005511 0.000718 -0.000316 9 C -0.040868 0.232690 -0.062504 0.005056 0.005081 10 H 0.002097 -0.034858 0.005511 0.000718 -0.000316 11 H -0.000014 0.000693 -0.000073 0.000000 0.000003 12 H 0.000693 -0.000014 -0.000073 0.000000 0.000003 13 C 0.000172 0.000366 0.000003 0.000003 -0.000003 14 H -0.000004 0.000143 -0.000011 0.000001 -0.000001 15 H -0.000001 -0.000024 0.000000 0.000000 0.000000 16 C 0.000366 0.000172 0.000003 0.000003 -0.000003 17 H 0.000143 -0.000004 -0.000011 0.000001 -0.000001 18 H -0.000024 -0.000001 0.000000 0.000000 0.000000 19 O 8.198826 -0.045997 0.265701 -0.050461 -0.034122 20 O -0.045997 8.198839 0.265696 -0.050459 -0.034122 21 C 0.265701 0.265696 4.653080 0.344954 0.370056 22 H -0.050461 -0.050459 0.344954 0.685981 -0.067710 23 H -0.034122 -0.034122 0.370056 -0.067710 0.603299 Mulliken charges: 1 1 C -0.101728 2 C -0.147812 3 C -0.147813 4 C -0.101727 5 H 0.123298 6 H 0.123298 7 C 0.078483 8 H 0.160116 9 C 0.078479 10 H 0.160116 11 H 0.124714 12 H 0.124713 13 C -0.278340 14 H 0.127338 15 H 0.149042 16 C -0.278341 17 H 0.127338 18 H 0.149042 19 O -0.478421 20 O -0.478426 21 C 0.208124 22 H 0.125999 23 H 0.152506 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021570 2 C -0.023098 3 C -0.023099 4 C 0.021571 7 C 0.238600 9 C 0.238595 13 C -0.001960 16 C -0.001961 19 O -0.478421 20 O -0.478426 21 C 0.486629 Electronic spatial extent (au): = 1485.2581 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1294 Y= 0.0000 Z= -1.0834 Tot= 1.0911 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5645 YY= -66.3014 ZZ= -62.1453 XY= -0.0001 XZ= -2.8284 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4392 YY= -2.2977 ZZ= 1.8584 XY= -0.0001 XZ= -2.8284 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -28.7574 YYY= -0.0002 ZZZ= -0.8958 XYY= 4.0818 XXY= 0.0000 XXZ= 0.4434 XZZ= -11.0184 YZZ= 0.0000 YYZ= -2.8069 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.9108 YYYY= -453.5166 ZZZZ= -374.9521 XXXY= -0.0005 XXXZ= -18.8709 YYYX= -0.0001 YYYZ= 0.0000 ZZZX= -10.3774 ZZZY= 0.0000 XXYY= -281.2223 XXZZ= -255.2685 YYZZ= -134.5191 XXYZ= -0.0002 YYXZ= -1.1912 ZZXY= -0.0001 N-N= 6.491307758865D+02 E-N=-2.463368442702D+03 KE= 4.958695487224D+02 1|1| IMPERIAL COLLEGE-CHWS-293|FTS|RB3LYP|6-31G(d)|C9H12O2|EM2015|02-N ov-2017|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connecti vity||Title Card Required||0,1|C,-0.7851690431,0.7067172146,1.52904211 83|C,-1.1079952978,1.3665375711,0.357580143|C,-1.1077723475,-1.3662497 569,0.3594363557|C,-0.7850576201,-0.7047854352,1.5300031417|H,-0.31852 52696,1.2469974233,2.3488504294|H,-0.3183263278,-1.2438727902,2.350546 1448|C,0.7163249772,0.6910304329,-0.8719002373|H,0.3873211424,1.345208 1202,-1.6676200073|C,0.7164262447,-0.6921556535,-0.8709403606|H,0.3875 378543,-1.3474769019,-1.665767081|H,-0.9704149585,-2.4452475657,0.3076 946879|H,-0.9708143932,2.4454864842,0.3043709602|C,-2.1152892101,-0.77 94433738,-0.6075326797|H,-1.9433637946,-1.1731951068,-1.6184142164|H,- 3.1126723378,-1.1404047673,-0.321037608|C,-2.1154147377,0.7782522332,- 0.6085934591|H,-1.9435455112,1.17065442,-1.6200090636|H,-3.1128577975, 1.139443342,-0.3225969408|O,1.7808305519,1.1440759822,-0.0962559207|O, 1.7809740366,-1.1439698881,-0.0946440307|C,2.5787965949,0.0003032636,0 .173195408|H,3.4682151132,-0.0000981601,-0.4816811922|H,2.8762091311,0 .0010539121,1.2255904087||Version=EM64W-G09RevD.01|State=1-A|HF=-500.4 90615|RMSD=4.860e-009|RMSF=4.231e-006|Dipole=-0.0631254,-0.0002851,-0. 4246186|Quadrupole=0.4482934,-1.7082617,1.2599683,0.0015901,2.1296991, 0.0022677|PG=C01 [X(C9H12O2)]||@ BETTER TO HUNT IN FIELDS, FOR HEALTH UNBOUGHT THAN FEE THE DOCTOR FOR A NAUSEOUS DRAUGHT. THE WISE, FOR CURE, ON EXERCISE DEPEND; GOD NEVER MADE HIS WORK FOR MAN TO MEND. -- JOHN DRYDEN (1631-1700) Job cpu time: 0 days 0 hours 11 minutes 3.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 02 21:50:43 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=1,25=1,30=1,70=2,71=2,74=-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=2,8=2,9=2,10=2,18=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: "\\icnas1.cc.ic.ac.uk\em2015\Desktop\computational\EX2ENDO1-1-1-PM6-B3L.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.7851690431,0.7067172146,1.5290421183 C,0,-1.1079952978,1.3665375711,0.357580143 C,0,-1.1077723475,-1.3662497569,0.3594363557 C,0,-0.7850576201,-0.7047854352,1.5300031417 H,0,-0.3185252696,1.2469974233,2.3488504294 H,0,-0.3183263278,-1.2438727902,2.3505461448 C,0,0.7163249772,0.6910304329,-0.8719002373 H,0,0.3873211424,1.3452081202,-1.6676200073 C,0,0.7164262447,-0.6921556535,-0.8709403606 H,0,0.3875378543,-1.3474769019,-1.665767081 H,0,-0.9704149585,-2.4452475657,0.3076946879 H,0,-0.9708143932,2.4454864842,0.3043709602 C,0,-2.1152892101,-0.7794433738,-0.6075326797 H,0,-1.9433637946,-1.1731951068,-1.6184142164 H,0,-3.1126723378,-1.1404047673,-0.321037608 C,0,-2.1154147377,0.7782522332,-0.6085934591 H,0,-1.9435455112,1.17065442,-1.6200090636 H,0,-3.1128577975,1.139443342,-0.3225969408 O,0,1.7808305519,1.1440759822,-0.0962559207 O,0,1.7809740366,-1.1439698881,-0.0946440307 C,0,2.5787965949,0.0003032636,0.173195408 H,0,3.4682151132,-0.0000981601,-0.4816811922 H,0,2.8762091311,0.0010539121,1.2255904087 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3827 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4115 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0871 calculate D2E/DX2 analytically ! ! R4 R(2,7) 2.3013 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.0889 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.5147 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3827 calculate D2E/DX2 analytically ! ! R8 R(3,9) 2.3013 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.0889 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.5147 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.0871 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.0814 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.3832 calculate D2E/DX2 analytically ! ! R14 R(7,19) 1.3929 calculate D2E/DX2 analytically ! ! R15 R(9,10) 1.0814 calculate D2E/DX2 analytically ! ! R16 R(9,20) 1.3929 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.0984 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.0987 calculate D2E/DX2 analytically ! ! R19 R(13,16) 1.5577 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.0984 calculate D2E/DX2 analytically ! ! R21 R(16,18) 1.0987 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.4204 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.4204 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.1045 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.0936 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.541 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.1308 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 119.7656 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 97.3238 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 118.9994 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 120.6866 calculate D2E/DX2 analytically ! ! A7 A(7,2,12) 99.4895 calculate D2E/DX2 analytically ! ! A8 A(7,2,16) 94.155 calculate D2E/DX2 analytically ! ! A9 A(12,2,16) 115.9398 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 97.3241 calculate D2E/DX2 analytically ! ! A11 A(4,3,11) 118.9994 calculate D2E/DX2 analytically ! ! A12 A(4,3,13) 120.6865 calculate D2E/DX2 analytically ! ! A13 A(9,3,11) 99.4888 calculate D2E/DX2 analytically ! ! A14 A(9,3,13) 94.1557 calculate D2E/DX2 analytically ! ! A15 A(11,3,13) 115.9399 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 118.5408 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 119.7655 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 120.1309 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 88.5312 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 107.0507 calculate D2E/DX2 analytically ! ! A21 A(2,7,19) 102.2904 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 127.2638 calculate D2E/DX2 analytically ! ! A23 A(8,7,19) 116.4571 calculate D2E/DX2 analytically ! ! A24 A(9,7,19) 108.9548 calculate D2E/DX2 analytically ! ! A25 A(3,9,7) 107.0516 calculate D2E/DX2 analytically ! ! A26 A(3,9,10) 88.5316 calculate D2E/DX2 analytically ! ! A27 A(3,9,20) 102.2891 calculate D2E/DX2 analytically ! ! A28 A(7,9,10) 127.2632 calculate D2E/DX2 analytically ! ! A29 A(7,9,20) 108.9549 calculate D2E/DX2 analytically ! ! A30 A(10,9,20) 116.4574 calculate D2E/DX2 analytically ! ! A31 A(3,13,14) 110.1527 calculate D2E/DX2 analytically ! ! A32 A(3,13,15) 108.0634 calculate D2E/DX2 analytically ! ! A33 A(3,13,16) 112.8229 calculate D2E/DX2 analytically ! ! A34 A(14,13,15) 105.3253 calculate D2E/DX2 analytically ! ! A35 A(14,13,16) 110.9691 calculate D2E/DX2 analytically ! ! A36 A(15,13,16) 109.1862 calculate D2E/DX2 analytically ! ! A37 A(2,16,13) 112.8229 calculate D2E/DX2 analytically ! ! A38 A(2,16,17) 110.1526 calculate D2E/DX2 analytically ! ! A39 A(2,16,18) 108.0635 calculate D2E/DX2 analytically ! ! A40 A(13,16,17) 110.9691 calculate D2E/DX2 analytically ! ! A41 A(13,16,18) 109.1862 calculate D2E/DX2 analytically ! ! A42 A(17,16,18) 105.3253 calculate D2E/DX2 analytically ! ! A43 A(7,19,21) 105.8472 calculate D2E/DX2 analytically ! ! A44 A(9,20,21) 105.8467 calculate D2E/DX2 analytically ! ! A45 A(19,21,20) 107.3 calculate D2E/DX2 analytically ! ! A46 A(19,21,22) 109.8892 calculate D2E/DX2 analytically ! ! A47 A(19,21,23) 109.559 calculate D2E/DX2 analytically ! ! A48 A(20,21,22) 109.8894 calculate D2E/DX2 analytically ! ! A49 A(20,21,23) 109.5579 calculate D2E/DX2 analytically ! ! A50 A(22,21,23) 110.5836 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -66.0186 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) -171.1653 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) 33.259 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 99.6979 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) -5.4488 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,16) -161.0245 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 0.0004 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) 165.7698 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -165.7696 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) -0.0001 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) -174.1769 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) 57.092 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,19) -57.3985 calculate D2E/DX2 analytically ! ! D14 D(12,2,7,8) -53.0421 calculate D2E/DX2 analytically ! ! D15 D(12,2,7,9) 178.2268 calculate D2E/DX2 analytically ! ! D16 D(12,2,7,19) 63.7363 calculate D2E/DX2 analytically ! ! D17 D(16,2,7,8) 64.1392 calculate D2E/DX2 analytically ! ! D18 D(16,2,7,9) -64.5919 calculate D2E/DX2 analytically ! ! D19 D(16,2,7,19) -179.0824 calculate D2E/DX2 analytically ! ! D20 D(1,2,16,13) -31.5137 calculate D2E/DX2 analytically ! ! D21 D(1,2,16,17) -156.1261 calculate D2E/DX2 analytically ! ! D22 D(1,2,16,18) 89.3029 calculate D2E/DX2 analytically ! ! D23 D(7,2,16,13) 69.5403 calculate D2E/DX2 analytically ! ! D24 D(7,2,16,17) -55.072 calculate D2E/DX2 analytically ! ! D25 D(7,2,16,18) -169.6431 calculate D2E/DX2 analytically ! ! D26 D(12,2,16,13) 172.2 calculate D2E/DX2 analytically ! ! D27 D(12,2,16,17) 47.5876 calculate D2E/DX2 analytically ! ! D28 D(12,2,16,18) -66.9835 calculate D2E/DX2 analytically ! ! D29 D(9,3,4,1) 66.0189 calculate D2E/DX2 analytically ! ! D30 D(9,3,4,6) -99.6971 calculate D2E/DX2 analytically ! ! D31 D(11,3,4,1) 171.1649 calculate D2E/DX2 analytically ! ! D32 D(11,3,4,6) 5.449 calculate D2E/DX2 analytically ! ! D33 D(13,3,4,1) -33.2597 calculate D2E/DX2 analytically ! ! D34 D(13,3,4,6) 161.0243 calculate D2E/DX2 analytically ! ! D35 D(4,3,9,7) -57.093 calculate D2E/DX2 analytically ! ! D36 D(4,3,9,10) 174.1762 calculate D2E/DX2 analytically ! ! D37 D(4,3,9,20) 57.3974 calculate D2E/DX2 analytically ! ! D38 D(11,3,9,7) -178.2277 calculate D2E/DX2 analytically ! ! D39 D(11,3,9,10) 53.0415 calculate D2E/DX2 analytically ! ! D40 D(11,3,9,20) -63.7372 calculate D2E/DX2 analytically ! ! D41 D(13,3,9,7) 64.591 calculate D2E/DX2 analytically ! ! D42 D(13,3,9,10) -64.1399 calculate D2E/DX2 analytically ! ! D43 D(13,3,9,20) 179.0814 calculate D2E/DX2 analytically ! ! D44 D(4,3,13,14) 156.1267 calculate D2E/DX2 analytically ! ! D45 D(4,3,13,15) -89.3022 calculate D2E/DX2 analytically ! ! D46 D(4,3,13,16) 31.5142 calculate D2E/DX2 analytically ! ! D47 D(9,3,13,14) 55.0718 calculate D2E/DX2 analytically ! ! D48 D(9,3,13,15) 169.6429 calculate D2E/DX2 analytically ! ! D49 D(9,3,13,16) -69.5407 calculate D2E/DX2 analytically ! ! D50 D(11,3,13,14) -47.5873 calculate D2E/DX2 analytically ! ! D51 D(11,3,13,15) 66.9838 calculate D2E/DX2 analytically ! ! D52 D(11,3,13,16) -172.1998 calculate D2E/DX2 analytically ! ! D53 D(2,7,9,3) 0.0005 calculate D2E/DX2 analytically ! ! D54 D(2,7,9,10) 101.5179 calculate D2E/DX2 analytically ! ! D55 D(2,7,9,20) -109.9213 calculate D2E/DX2 analytically ! ! D56 D(8,7,9,3) -101.5158 calculate D2E/DX2 analytically ! ! D57 D(8,7,9,10) 0.0016 calculate D2E/DX2 analytically ! ! D58 D(8,7,9,20) 148.5624 calculate D2E/DX2 analytically ! ! D59 D(19,7,9,3) 109.9233 calculate D2E/DX2 analytically ! ! D60 D(19,7,9,10) -148.5594 calculate D2E/DX2 analytically ! ! D61 D(19,7,9,20) 0.0015 calculate D2E/DX2 analytically ! ! D62 D(2,7,19,21) 123.7518 calculate D2E/DX2 analytically ! ! D63 D(8,7,19,21) -141.7106 calculate D2E/DX2 analytically ! ! D64 D(9,7,19,21) 10.6651 calculate D2E/DX2 analytically ! ! D65 D(3,9,20,21) -123.7544 calculate D2E/DX2 analytically ! ! D66 D(7,9,20,21) -10.6672 calculate D2E/DX2 analytically ! ! D67 D(10,9,20,21) 141.708 calculate D2E/DX2 analytically ! ! D68 D(3,13,16,2) -0.0002 calculate D2E/DX2 analytically ! ! D69 D(3,13,16,17) 124.1647 calculate D2E/DX2 analytically ! ! D70 D(3,13,16,18) -120.1743 calculate D2E/DX2 analytically ! ! D71 D(14,13,16,2) -124.1653 calculate D2E/DX2 analytically ! ! D72 D(14,13,16,17) -0.0004 calculate D2E/DX2 analytically ! ! D73 D(14,13,16,18) 115.6606 calculate D2E/DX2 analytically ! ! D74 D(15,13,16,2) 120.1737 calculate D2E/DX2 analytically ! ! D75 D(15,13,16,17) -115.6614 calculate D2E/DX2 analytically ! ! D76 D(15,13,16,18) -0.0004 calculate D2E/DX2 analytically ! ! D77 D(7,19,21,20) -17.1772 calculate D2E/DX2 analytically ! ! D78 D(7,19,21,22) 102.2693 calculate D2E/DX2 analytically ! ! D79 D(7,19,21,23) -136.0422 calculate D2E/DX2 analytically ! ! D80 D(9,20,21,19) 17.178 calculate D2E/DX2 analytically ! ! D81 D(9,20,21,22) -102.2684 calculate D2E/DX2 analytically ! ! D82 D(9,20,21,23) 136.0437 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.785169 0.706717 1.529042 2 6 0 -1.107995 1.366538 0.357580 3 6 0 -1.107772 -1.366250 0.359436 4 6 0 -0.785058 -0.704785 1.530003 5 1 0 -0.318525 1.246997 2.348850 6 1 0 -0.318326 -1.243873 2.350546 7 6 0 0.716325 0.691030 -0.871900 8 1 0 0.387321 1.345208 -1.667620 9 6 0 0.716426 -0.692156 -0.870940 10 1 0 0.387538 -1.347477 -1.665767 11 1 0 -0.970415 -2.445248 0.307695 12 1 0 -0.970814 2.445486 0.304371 13 6 0 -2.115289 -0.779443 -0.607533 14 1 0 -1.943364 -1.173195 -1.618414 15 1 0 -3.112672 -1.140405 -0.321038 16 6 0 -2.115415 0.778252 -0.608593 17 1 0 -1.943546 1.170654 -1.620009 18 1 0 -3.112858 1.139443 -0.322597 19 8 0 1.780831 1.144076 -0.096256 20 8 0 1.780974 -1.143970 -0.094644 21 6 0 2.578797 0.000303 0.173195 22 1 0 3.468215 -0.000098 -0.481681 23 1 0 2.876209 0.001054 1.225590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382716 0.000000 3 C 2.401925 2.732788 0.000000 4 C 1.411503 2.401925 1.382717 0.000000 5 H 1.087081 2.145393 3.377831 2.167399 0.000000 6 H 2.167398 3.377830 2.145395 1.087081 2.490871 7 C 2.831829 2.301321 3.012627 3.157783 3.428301 8 H 3.464254 2.517511 3.700847 3.975140 4.079203 9 C 3.157776 3.012639 2.301289 2.831809 3.898524 10 H 3.975143 3.700869 2.517490 3.464243 4.831871 11 H 3.385393 3.814593 1.088936 2.134854 4.268952 12 H 2.134854 1.088936 3.814593 3.385394 2.457998 13 C 2.922815 2.559554 1.514748 2.518759 4.009367 14 H 3.844732 3.324551 2.155777 3.387272 4.923070 15 H 3.500275 3.280855 2.129243 3.005646 4.542604 16 C 2.518761 1.514749 2.559553 2.922815 3.492135 17 H 3.387270 2.155777 3.324546 3.844730 4.289331 18 H 3.005654 2.129245 3.280859 3.500280 3.867363 19 O 3.068751 2.932707 3.854013 3.556232 3.224350 20 O 3.556190 3.853998 2.932653 3.068694 4.011893 21 C 3.695079 3.936118 3.936108 3.695077 3.831735 22 H 4.757507 4.849098 4.849073 4.757498 4.889433 23 H 3.741087 4.300218 4.300215 3.741089 3.608381 6 7 8 9 10 6 H 0.000000 7 C 3.898527 0.000000 8 H 4.831867 1.081370 0.000000 9 C 3.428277 1.383186 2.212207 0.000000 10 H 4.079185 2.212202 2.692686 1.081371 0.000000 11 H 2.458000 3.751370 4.484737 2.703321 2.635088 12 H 4.268951 2.703363 2.635127 3.751391 4.484767 13 C 3.492134 3.201597 3.449781 2.845279 2.776088 14 H 4.289334 3.332651 3.431744 2.804389 2.337888 15 H 3.867355 4.280050 4.499057 3.894267 3.755349 16 C 4.009367 2.845292 2.776088 3.201601 3.449799 17 H 4.923067 2.804392 2.337878 3.332659 3.431768 18 H 4.542609 3.894284 3.755353 4.280053 4.499072 19 O 4.011932 1.392856 2.109860 2.259389 3.257678 20 O 3.224282 2.259387 3.257688 1.392851 2.109860 21 C 3.831730 2.244578 3.162267 2.244581 3.162263 22 H 4.889415 2.864058 3.564857 2.864055 3.564837 23 H 3.608383 3.088792 4.046230 3.088793 4.046229 11 12 13 14 15 11 H 0.000000 12 H 4.890735 0.000000 13 C 2.218847 3.541407 0.000000 14 H 2.504924 4.211628 1.098399 0.000000 15 H 2.585959 4.223424 1.098702 1.746867 0.000000 16 C 3.541406 2.218847 1.557696 2.203971 2.181388 17 H 4.211623 2.504923 2.203970 2.343850 2.897444 18 H 4.223427 2.585960 2.181389 2.897439 2.279849 19 O 4.540459 3.070134 4.375052 4.642880 5.405160 20 O 3.070072 4.540457 3.946746 4.024105 4.898882 21 C 4.312275 4.312292 4.822031 5.003688 5.825659 22 H 5.128675 5.128718 5.639037 5.652743 6.680882 23 H 4.650101 4.650106 5.374437 5.717998 6.289808 16 17 18 19 20 16 C 0.000000 17 H 1.098399 0.000000 18 H 1.098702 1.746867 0.000000 19 O 3.946776 4.024116 4.898922 0.000000 20 O 4.375035 4.642873 5.405139 2.288046 0.000000 21 C 4.822035 5.003687 5.825666 1.420412 1.420429 22 H 5.639048 5.652752 6.680897 2.074838 2.074855 23 H 5.374437 5.717992 6.289812 2.062433 2.062435 21 22 23 21 C 0.000000 22 H 1.104504 0.000000 23 H 1.093613 1.807000 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.814117 -0.705731 1.467048 2 6 0 1.103094 -1.366393 0.287251 3 6 0 1.103082 1.366395 0.287203 4 6 0 0.814114 0.705772 1.467025 5 1 0 0.371202 -1.245404 2.300310 6 1 0 0.371196 1.245467 2.300270 7 6 0 -0.755778 -0.691601 -0.889748 8 1 0 -0.449823 -1.346359 -1.694139 9 6 0 -0.755772 0.691585 -0.889752 10 1 0 -0.449831 1.346327 -1.694163 11 1 0 0.964356 2.445367 0.238677 12 1 0 0.964379 -2.445368 0.238761 13 6 0 2.082351 0.778837 -0.707920 14 1 0 1.881458 1.171897 -1.713716 15 1 0 3.087578 1.139920 -0.450468 16 6 0 2.082356 -0.778859 -0.707895 17 1 0 1.881459 -1.171953 -1.713678 18 1 0 3.087588 -1.139928 -0.450439 19 8 0 -1.797571 -1.144023 -0.083505 20 8 0 -1.797537 1.144023 -0.083489 21 6 0 -2.587396 -0.000001 0.207975 22 1 0 -3.495273 0.000013 -0.421062 23 1 0 -2.854431 0.000005 1.268485 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9530954 0.9989426 0.9274120 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 649.1307758865 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: "\\icnas1.cc.ic.ac.uk\em2015\Desktop\computational\EX2ENDO1-1-1-PM6-B3L.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) = -500.490614972 A.U. after 1 cycles NFock= 1 Conv=0.47D-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=164636422. 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 6.58D+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 8.96D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 5.87D-04 4.59D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.07D-06 1.42D-04. 53 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.22D-10 2.83D-06. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 6.84D-13 1.00D-07. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 5.98D-16 3.61D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-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 -- -19.16816 -19.16815 -10.28601 -10.23736 -10.23675 Alpha occ. eigenvalues -- -10.18582 -10.18565 -10.18501 -10.18499 -10.16920 Alpha occ. eigenvalues -- -10.16871 -1.10216 -1.00643 -0.83058 -0.76115 Alpha occ. eigenvalues -- -0.73600 -0.72996 -0.64146 -0.60791 -0.60675 Alpha occ. eigenvalues -- -0.58529 -0.52886 -0.50067 -0.49470 -0.47085 Alpha occ. eigenvalues -- -0.45313 -0.45145 -0.43983 -0.40849 -0.39750 Alpha occ. eigenvalues -- -0.38851 -0.37957 -0.36267 -0.35120 -0.34586 Alpha occ. eigenvalues -- -0.32857 -0.32254 -0.31725 -0.27470 -0.19650 Alpha occ. eigenvalues -- -0.19046 Alpha virt. eigenvalues -- -0.00466 0.01550 0.08097 0.10932 0.11264 Alpha virt. eigenvalues -- 0.11963 0.13057 0.13380 0.14566 0.15451 Alpha virt. eigenvalues -- 0.16963 0.17168 0.17515 0.18013 0.19724 Alpha virt. eigenvalues -- 0.20298 0.21255 0.24288 0.24316 0.24792 Alpha virt. eigenvalues -- 0.30571 0.31747 0.32875 0.37594 0.43551 Alpha virt. eigenvalues -- 0.47074 0.48278 0.48728 0.50571 0.53034 Alpha virt. eigenvalues -- 0.53413 0.54685 0.57022 0.57360 0.58246 Alpha virt. eigenvalues -- 0.58295 0.60596 0.62650 0.64671 0.65172 Alpha virt. eigenvalues -- 0.68028 0.69185 0.72540 0.73820 0.74715 Alpha virt. eigenvalues -- 0.76306 0.80488 0.81307 0.82470 0.83564 Alpha virt. eigenvalues -- 0.84783 0.84915 0.85901 0.86663 0.88220 Alpha virt. eigenvalues -- 0.88805 0.89111 0.89725 0.90405 0.91950 Alpha virt. eigenvalues -- 0.95052 0.96224 0.97339 0.98571 1.01136 Alpha virt. eigenvalues -- 1.05339 1.07595 1.12051 1.12964 1.14040 Alpha virt. eigenvalues -- 1.14801 1.19964 1.20285 1.25155 1.28986 Alpha virt. eigenvalues -- 1.31435 1.32924 1.40000 1.41504 1.44138 Alpha virt. eigenvalues -- 1.46301 1.48676 1.53308 1.56358 1.58426 Alpha virt. eigenvalues -- 1.62894 1.64392 1.68000 1.73235 1.74718 Alpha virt. eigenvalues -- 1.75976 1.79201 1.85804 1.87100 1.89386 Alpha virt. eigenvalues -- 1.89857 1.94415 1.96131 1.96321 1.98905 Alpha virt. eigenvalues -- 2.01305 2.01543 2.02317 2.05924 2.07775 Alpha virt. eigenvalues -- 2.09869 2.11357 2.18143 2.18395 2.23773 Alpha virt. eigenvalues -- 2.26174 2.27800 2.27928 2.31621 2.31861 Alpha virt. eigenvalues -- 2.37238 2.41461 2.44857 2.45986 2.46412 Alpha virt. eigenvalues -- 2.48231 2.51067 2.55070 2.59082 2.63377 Alpha virt. eigenvalues -- 2.64871 2.67401 2.69187 2.70141 2.75476 Alpha virt. eigenvalues -- 2.76787 2.80338 2.88882 2.89673 2.94340 Alpha virt. eigenvalues -- 3.13282 3.13766 4.01217 4.12436 4.12767 Alpha virt. eigenvalues -- 4.22311 4.28829 4.36074 4.37975 4.44860 Alpha virt. eigenvalues -- 4.50901 4.60318 4.87069 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.863727 0.567651 -0.040474 0.513827 0.366952 -0.050066 2 C 0.567651 4.996746 -0.023142 -0.040474 -0.049081 0.005864 3 C -0.040474 -0.023142 4.996749 0.567649 0.005864 -0.049081 4 C 0.513827 -0.040474 0.567649 4.863730 -0.050066 0.366952 5 H 0.366952 -0.049081 0.005864 -0.050066 0.612038 -0.007052 6 H -0.050066 0.005864 -0.049081 0.366952 -0.007052 0.612037 7 C -0.014255 0.108537 -0.005092 -0.027115 0.000048 0.000247 8 H -0.000242 -0.025393 0.001566 0.001156 -0.000105 0.000012 9 C -0.027115 -0.005092 0.108540 -0.014258 0.000247 0.000047 10 H 0.001156 0.001566 -0.025394 -0.000242 0.000012 -0.000105 11 H 0.007056 0.000197 0.361724 -0.038387 -0.000146 -0.007912 12 H -0.038388 0.361724 0.000197 0.007056 -0.007912 -0.000146 13 C -0.030103 -0.035060 0.371245 -0.024778 -0.000116 0.005620 14 H 0.000899 0.001630 -0.037735 0.003485 0.000016 -0.000185 15 H 0.001826 0.002204 -0.034277 -0.005795 -0.000002 -0.000064 16 C -0.024778 0.371245 -0.035060 -0.030103 0.005620 -0.000116 17 H 0.003485 -0.037734 0.001630 0.000899 -0.000185 0.000016 18 H -0.005795 -0.034277 0.002204 0.001826 -0.000064 -0.000002 19 O 0.001634 -0.020416 -0.000065 0.002487 0.000452 -0.000013 20 O 0.002488 -0.000065 -0.020418 0.001635 -0.000013 0.000452 21 C 0.002100 0.001060 0.001060 0.002100 0.000109 0.000109 22 H 0.000173 -0.000104 -0.000104 0.000173 0.000002 0.000002 23 H -0.000031 0.000224 0.000224 -0.000031 0.000088 0.000088 7 8 9 10 11 12 1 C -0.014255 -0.000242 -0.027115 0.001156 0.007056 -0.038388 2 C 0.108537 -0.025393 -0.005092 0.001566 0.000197 0.361724 3 C -0.005092 0.001566 0.108540 -0.025394 0.361724 0.000197 4 C -0.027115 0.001156 -0.014258 -0.000242 -0.038387 0.007056 5 H 0.000048 -0.000105 0.000247 0.000012 -0.000146 -0.007912 6 H 0.000247 0.000012 0.000047 -0.000105 -0.007912 -0.000146 7 C 4.925525 0.363431 0.511599 -0.045542 0.000944 -0.008911 8 H 0.363431 0.566862 -0.045541 -0.000241 -0.000045 0.000008 9 C 0.511599 -0.045541 4.925529 0.363433 -0.008912 0.000944 10 H -0.045542 -0.000241 0.363433 0.566864 0.000008 -0.000045 11 H 0.000944 -0.000045 -0.008912 0.000008 0.610169 -0.000003 12 H -0.008911 0.000008 0.000944 -0.000045 -0.000003 0.610169 13 C -0.008677 0.000176 -0.016332 -0.002075 -0.053203 0.005214 14 H 0.000461 -0.000512 -0.005303 0.007936 -0.001210 -0.000165 15 H 0.000389 0.000014 0.002106 -0.000275 -0.000543 -0.000109 16 C -0.016330 -0.002075 -0.008677 0.000176 0.005214 -0.053203 17 H -0.005303 0.007936 0.000461 -0.000512 -0.000165 -0.001210 18 H 0.002106 -0.000275 0.000389 0.000014 -0.000109 -0.000543 19 O 0.232694 -0.034858 -0.040868 0.002097 -0.000014 0.000693 20 O -0.040868 0.002097 0.232690 -0.034858 0.000693 -0.000014 21 C -0.062505 0.005511 -0.062504 0.005511 -0.000073 -0.000073 22 H 0.005057 0.000718 0.005056 0.000718 0.000000 0.000000 23 H 0.005080 -0.000316 0.005081 -0.000316 0.000003 0.000003 13 14 15 16 17 18 1 C -0.030103 0.000899 0.001826 -0.024778 0.003485 -0.005795 2 C -0.035060 0.001630 0.002204 0.371245 -0.037734 -0.034277 3 C 0.371245 -0.037735 -0.034277 -0.035060 0.001630 0.002204 4 C -0.024778 0.003485 -0.005795 -0.030103 0.000899 0.001826 5 H -0.000116 0.000016 -0.000002 0.005620 -0.000185 -0.000064 6 H 0.005620 -0.000185 -0.000064 -0.000116 0.000016 -0.000002 7 C -0.008677 0.000461 0.000389 -0.016330 -0.005303 0.002106 8 H 0.000176 -0.000512 0.000014 -0.002075 0.007936 -0.000275 9 C -0.016332 -0.005303 0.002106 -0.008677 0.000461 0.000389 10 H -0.002075 0.007936 -0.000275 0.000176 -0.000512 0.000014 11 H -0.053203 -0.001210 -0.000543 0.005214 -0.000165 -0.000109 12 H 0.005214 -0.000165 -0.000109 -0.053203 -0.001210 -0.000543 13 C 5.075104 0.356897 0.368635 0.329132 -0.028735 -0.035145 14 H 0.356897 0.625276 -0.043447 -0.028735 -0.011481 0.004708 15 H 0.368635 -0.043447 0.601427 -0.035145 0.004708 -0.010672 16 C 0.329132 -0.028735 -0.035145 5.075103 0.356897 0.368635 17 H -0.028735 -0.011481 0.004708 0.356897 0.625276 -0.043447 18 H -0.035145 0.004708 -0.010672 0.368635 -0.043447 0.601426 19 O 0.000172 -0.000004 -0.000001 0.000366 0.000143 -0.000024 20 O 0.000366 0.000143 -0.000024 0.000172 -0.000004 -0.000001 21 C 0.000003 -0.000011 0.000000 0.000003 -0.000011 0.000000 22 H 0.000003 0.000001 0.000000 0.000003 0.000001 0.000000 23 H -0.000003 -0.000001 0.000000 -0.000003 -0.000001 0.000000 19 20 21 22 23 1 C 0.001634 0.002488 0.002100 0.000173 -0.000031 2 C -0.020416 -0.000065 0.001060 -0.000104 0.000224 3 C -0.000065 -0.020418 0.001060 -0.000104 0.000224 4 C 0.002487 0.001635 0.002100 0.000173 -0.000031 5 H 0.000452 -0.000013 0.000109 0.000002 0.000088 6 H -0.000013 0.000452 0.000109 0.000002 0.000088 7 C 0.232694 -0.040868 -0.062505 0.005057 0.005080 8 H -0.034858 0.002097 0.005511 0.000718 -0.000316 9 C -0.040868 0.232690 -0.062504 0.005056 0.005081 10 H 0.002097 -0.034858 0.005511 0.000718 -0.000316 11 H -0.000014 0.000693 -0.000073 0.000000 0.000003 12 H 0.000693 -0.000014 -0.000073 0.000000 0.000003 13 C 0.000172 0.000366 0.000003 0.000003 -0.000003 14 H -0.000004 0.000143 -0.000011 0.000001 -0.000001 15 H -0.000001 -0.000024 0.000000 0.000000 0.000000 16 C 0.000366 0.000172 0.000003 0.000003 -0.000003 17 H 0.000143 -0.000004 -0.000011 0.000001 -0.000001 18 H -0.000024 -0.000001 0.000000 0.000000 0.000000 19 O 8.198827 -0.045997 0.265701 -0.050461 -0.034122 20 O -0.045997 8.198838 0.265696 -0.050459 -0.034122 21 C 0.265701 0.265696 4.653080 0.344954 0.370057 22 H -0.050461 -0.050459 0.344954 0.685981 -0.067710 23 H -0.034122 -0.034122 0.370057 -0.067710 0.603299 Mulliken charges: 1 1 C -0.101728 2 C -0.147812 3 C -0.147813 4 C -0.101726 5 H 0.123298 6 H 0.123298 7 C 0.078482 8 H 0.160116 9 C 0.078480 10 H 0.160116 11 H 0.124714 12 H 0.124713 13 C -0.278340 14 H 0.127338 15 H 0.149042 16 C -0.278341 17 H 0.127338 18 H 0.149042 19 O -0.478421 20 O -0.478426 21 C 0.208124 22 H 0.125999 23 H 0.152506 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021569 2 C -0.023099 3 C -0.023099 4 C 0.021572 7 C 0.238598 9 C 0.238596 13 C -0.001960 16 C -0.001961 19 O -0.478421 20 O -0.478426 21 C 0.486629 APT charges: 1 1 C -0.068110 2 C 0.096508 3 C 0.096512 4 C -0.068117 5 H 0.007991 6 H 0.007991 7 C 0.311491 8 H 0.010460 9 C 0.311473 10 H 0.010458 11 H -0.023337 12 H -0.023337 13 C 0.094180 14 H -0.045909 15 H -0.051875 16 C 0.094178 17 H -0.045908 18 H -0.051874 19 O -0.647315 20 O -0.647296 21 C 0.813226 22 H -0.128488 23 H -0.052904 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.060119 2 C 0.073171 3 C 0.073176 4 C -0.060126 7 C 0.321950 9 C 0.321930 13 C -0.003604 16 C -0.003604 19 O -0.647315 20 O -0.647296 21 C 0.631835 Electronic spatial extent (au): = 1485.2581 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1294 Y= 0.0000 Z= -1.0834 Tot= 1.0911 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5645 YY= -66.3014 ZZ= -62.1453 XY= -0.0001 XZ= -2.8284 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4392 YY= -2.2977 ZZ= 1.8584 XY= -0.0001 XZ= -2.8284 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -28.7573 YYY= -0.0001 ZZZ= -0.8958 XYY= 4.0818 XXY= 0.0001 XXZ= 0.4434 XZZ= -11.0184 YZZ= 0.0000 YYZ= -2.8069 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.9107 YYYY= -453.5166 ZZZZ= -374.9520 XXXY= -0.0005 XXXZ= -18.8709 YYYX= -0.0001 YYYZ= 0.0000 ZZZX= -10.3774 ZZZY= 0.0000 XXYY= -281.2223 XXZZ= -255.2685 YYZZ= -134.5191 XXYZ= -0.0002 YYXZ= -1.1912 ZZXY= -0.0001 N-N= 6.491307758865D+02 E-N=-2.463368445690D+03 KE= 4.958695495797D+02 Exact polarizability: 113.346 0.000 96.192 1.761 0.000 95.225 Approx polarizability: 162.443 0.001 176.010 16.862 0.000 166.108 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 --- -520.2505 -10.3803 -0.0006 -0.0005 0.0009 7.3797 Low frequencies --- 17.4896 70.5285 107.7071 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 12.1804913 6.5560067 5.6188674 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 -- -520.2503 70.5105 107.7061 Red. masses -- 7.0366 3.4935 2.2865 Frc consts -- 1.1221 0.0102 0.0156 IR Inten -- 0.5186 0.3542 1.2813 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 -0.03 0.08 -0.09 -0.02 -0.07 0.00 -0.02 2 6 0.28 -0.09 0.21 0.12 -0.04 -0.03 -0.03 0.00 -0.01 3 6 0.28 0.09 0.21 -0.12 -0.04 0.03 -0.03 0.00 -0.01 4 6 0.01 0.06 -0.03 -0.08 -0.09 0.02 -0.07 0.00 -0.02 5 1 -0.20 0.00 -0.10 0.16 -0.16 -0.02 -0.11 0.00 -0.03 6 1 -0.20 0.00 -0.10 -0.16 -0.16 0.02 -0.11 0.00 -0.03 7 6 -0.27 0.09 -0.23 -0.03 -0.08 0.07 0.00 0.00 -0.06 8 1 0.21 -0.16 0.19 -0.08 -0.19 0.14 0.00 0.00 -0.06 9 6 -0.27 -0.09 -0.23 0.03 -0.08 -0.07 0.00 0.00 -0.06 10 1 0.21 0.16 0.19 0.08 -0.19 -0.14 0.00 0.00 -0.06 11 1 0.13 0.06 0.10 -0.21 -0.05 0.05 -0.03 0.00 -0.02 12 1 0.13 -0.06 0.10 0.21 -0.05 -0.05 -0.03 0.00 -0.02 13 6 0.00 0.00 0.01 0.02 0.07 0.11 0.02 0.00 0.04 14 1 -0.11 0.01 0.03 0.19 0.21 0.13 0.06 0.00 0.03 15 1 0.06 -0.02 -0.15 -0.01 0.01 0.32 0.01 0.00 0.08 16 6 0.00 0.00 0.01 -0.02 0.07 -0.11 0.02 0.00 0.04 17 1 -0.11 -0.01 0.03 -0.19 0.21 -0.13 0.06 0.00 0.03 18 1 0.06 0.02 -0.15 0.01 0.01 -0.32 0.01 0.00 0.08 19 8 -0.01 0.00 0.02 -0.01 0.06 0.17 0.00 -0.01 -0.08 20 8 -0.01 0.00 0.02 0.01 0.06 -0.17 0.00 0.01 -0.08 21 6 -0.02 0.00 0.02 0.00 0.11 0.00 0.13 0.00 0.24 22 1 -0.01 0.00 -0.01 0.00 0.03 0.00 -0.13 0.00 0.62 23 1 -0.03 0.00 0.01 0.00 0.27 0.00 0.55 0.00 0.35 4 5 6 A A A Frequencies -- 132.1408 165.1625 169.4788 Red. masses -- 4.4738 2.5539 4.6135 Frc consts -- 0.0460 0.0410 0.0781 IR Inten -- 0.0262 0.0294 1.1012 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.04 0.04 0.03 0.08 0.03 0.22 0.00 0.13 2 6 0.24 -0.10 0.13 0.03 0.02 0.06 0.03 0.00 0.08 3 6 -0.24 -0.10 -0.13 -0.03 0.02 -0.06 0.03 0.00 0.08 4 6 -0.08 -0.04 -0.04 -0.03 0.08 -0.03 0.22 0.00 0.13 5 1 0.13 -0.04 0.07 0.09 0.10 0.07 0.37 0.00 0.21 6 1 -0.13 -0.04 -0.07 -0.09 0.10 -0.07 0.37 0.00 0.21 7 6 -0.07 0.05 -0.08 -0.04 -0.04 -0.03 0.03 0.00 0.05 8 1 0.00 0.04 -0.03 0.00 -0.04 -0.01 0.13 0.02 0.07 9 6 0.07 0.05 0.08 0.04 -0.04 0.03 0.03 0.00 0.05 10 1 0.00 0.04 0.03 0.00 -0.04 0.01 0.13 -0.02 0.07 11 1 -0.32 -0.11 -0.16 -0.05 0.02 -0.13 0.03 0.00 0.10 12 1 0.32 -0.11 0.16 0.05 0.02 0.13 0.03 0.00 0.10 13 6 -0.13 -0.02 -0.07 0.11 -0.01 0.09 -0.08 0.00 -0.03 14 1 -0.21 -0.16 -0.11 0.40 0.14 0.09 -0.19 0.00 -0.01 15 1 -0.20 0.18 -0.11 0.10 -0.18 0.39 -0.05 0.00 -0.15 16 6 0.13 -0.02 0.07 -0.11 -0.01 -0.09 -0.08 0.00 -0.03 17 1 0.21 -0.16 0.11 -0.40 0.14 -0.09 -0.19 0.00 -0.01 18 1 0.20 0.18 0.11 -0.10 -0.18 -0.39 -0.05 0.00 -0.15 19 8 -0.06 0.05 -0.10 -0.09 -0.05 -0.11 -0.14 -0.02 -0.20 20 8 0.06 0.05 0.10 0.09 -0.05 0.11 -0.14 0.02 -0.20 21 6 0.00 0.08 0.00 0.00 -0.01 0.00 -0.06 0.00 0.01 22 1 0.00 0.17 0.00 0.00 0.11 0.00 -0.22 0.00 0.25 23 1 0.00 -0.01 0.00 0.00 -0.09 0.00 0.20 0.00 0.08 7 8 9 A A A Frequencies -- 231.9250 264.1761 390.3700 Red. masses -- 4.1450 4.1006 3.2597 Frc consts -- 0.1314 0.1686 0.2927 IR Inten -- 0.0769 0.7830 3.5182 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 -0.03 0.05 0.01 -0.08 -0.16 0.01 -0.05 2 6 -0.07 0.06 -0.07 0.05 0.01 -0.09 0.14 -0.01 0.04 3 6 0.07 0.06 0.07 0.05 -0.01 -0.09 0.14 0.01 0.04 4 6 0.05 -0.01 0.03 0.05 -0.01 -0.08 -0.16 -0.01 -0.05 5 1 -0.08 -0.02 -0.06 0.01 0.01 -0.09 -0.33 -0.02 -0.16 6 1 0.08 -0.02 0.06 0.01 -0.01 -0.09 -0.33 0.02 -0.16 7 6 -0.08 -0.18 0.02 -0.08 -0.01 0.07 0.10 0.00 0.17 8 1 -0.15 -0.24 0.05 -0.13 0.03 0.02 0.16 0.03 0.17 9 6 0.08 -0.18 -0.02 -0.08 0.01 0.07 0.10 0.00 0.17 10 1 0.15 -0.24 -0.05 -0.13 -0.03 0.02 0.16 -0.03 0.17 11 1 0.01 0.05 0.12 0.06 -0.01 -0.11 0.25 0.03 0.08 12 1 -0.01 0.05 -0.12 0.06 0.01 -0.11 0.25 -0.03 0.08 13 6 -0.05 0.12 -0.06 0.24 0.00 0.07 0.01 -0.01 -0.10 14 1 -0.28 0.04 -0.04 0.43 0.00 0.03 -0.19 -0.01 -0.06 15 1 -0.02 0.21 -0.30 0.18 0.01 0.29 0.05 0.02 -0.30 16 6 0.05 0.12 0.06 0.24 0.00 0.07 0.01 0.01 -0.10 17 1 0.28 0.04 0.04 0.43 0.00 0.03 -0.19 0.01 -0.06 18 1 0.02 0.21 0.30 0.18 -0.01 0.29 0.05 -0.02 -0.30 19 8 -0.20 -0.05 -0.04 -0.16 0.00 -0.01 -0.05 -0.01 -0.04 20 8 0.20 -0.05 0.04 -0.16 0.00 -0.01 -0.05 0.01 -0.04 21 6 0.00 0.10 0.00 -0.15 0.00 0.04 -0.04 0.00 0.01 22 1 0.00 0.27 0.00 -0.19 0.00 0.09 -0.08 0.00 0.07 23 1 0.00 0.12 0.00 -0.10 0.00 0.05 0.02 0.00 0.02 10 11 12 A A A Frequencies -- 527.8598 549.8528 581.6784 Red. masses -- 3.2724 5.4728 3.7710 Frc consts -- 0.5372 0.9749 0.7518 IR Inten -- 2.9486 0.0068 1.1803 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 -0.03 0.08 0.07 0.18 -0.20 -0.13 -0.03 -0.02 2 6 -0.09 0.02 -0.05 0.08 0.06 -0.16 0.07 -0.03 0.04 3 6 0.09 0.02 0.05 -0.08 0.06 0.16 -0.07 -0.03 -0.04 4 6 -0.23 -0.03 -0.08 -0.07 0.18 0.20 0.13 -0.03 0.02 5 1 0.52 -0.08 0.21 0.04 0.02 -0.32 -0.28 0.00 -0.09 6 1 -0.52 -0.08 -0.21 -0.04 0.02 0.32 0.28 0.00 0.09 7 6 0.12 0.01 0.10 0.01 -0.02 0.02 0.19 0.01 0.22 8 1 0.06 0.05 0.03 0.01 -0.04 0.04 0.35 -0.05 0.34 9 6 -0.12 0.01 -0.10 -0.01 -0.02 -0.02 -0.19 0.01 -0.22 10 1 -0.06 0.05 -0.03 -0.01 -0.04 -0.04 -0.35 -0.05 -0.34 11 1 -0.04 0.00 -0.02 0.09 0.07 -0.09 -0.04 -0.03 0.02 12 1 0.04 0.00 0.02 -0.09 0.07 0.09 0.04 -0.03 -0.02 13 6 0.01 -0.02 -0.01 -0.16 -0.21 0.14 -0.02 0.02 0.00 14 1 -0.13 -0.05 0.01 -0.25 -0.16 0.18 0.11 0.03 -0.02 15 1 0.06 -0.03 -0.20 -0.17 -0.13 0.06 -0.06 0.02 0.16 16 6 -0.01 -0.02 0.01 0.16 -0.21 -0.14 0.02 0.02 0.00 17 1 0.13 -0.05 -0.01 0.25 -0.16 -0.18 -0.11 0.03 0.02 18 1 -0.06 -0.03 0.20 0.17 -0.13 -0.06 0.06 0.02 -0.16 19 8 -0.03 0.01 -0.05 -0.02 -0.01 -0.01 -0.04 0.01 -0.09 20 8 0.03 0.01 0.05 0.02 -0.01 0.01 0.04 0.01 0.09 21 6 0.00 0.02 0.00 0.00 0.03 0.00 0.00 0.05 0.00 22 1 0.00 0.08 0.00 0.00 0.03 0.00 0.00 0.06 0.00 23 1 0.00 0.01 0.00 0.00 0.03 0.00 0.00 0.02 0.00 13 14 15 A A A Frequencies -- 598.7398 700.0804 744.6542 Red. masses -- 5.4662 1.1684 6.6448 Frc consts -- 1.1546 0.3374 2.1709 IR Inten -- 2.4342 19.8009 1.4448 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.03 0.22 -0.05 0.01 -0.01 0.03 0.00 0.01 2 6 0.02 0.32 0.01 0.01 -0.04 0.01 0.00 -0.01 0.00 3 6 0.02 -0.32 0.01 0.01 0.04 0.01 0.00 0.01 0.00 4 6 -0.07 -0.03 0.22 -0.05 -0.01 -0.01 0.03 0.00 0.01 5 1 -0.03 -0.22 0.08 0.37 -0.03 0.18 -0.19 0.04 -0.08 6 1 -0.03 0.22 0.08 0.37 0.03 0.18 -0.19 -0.04 -0.08 7 6 -0.06 -0.02 -0.08 0.01 -0.02 -0.02 0.11 0.03 -0.07 8 1 -0.21 -0.01 -0.16 -0.25 0.07 -0.20 -0.01 -0.27 0.13 9 6 -0.06 0.02 -0.08 0.01 0.02 -0.02 0.11 -0.03 -0.07 10 1 -0.21 0.01 -0.16 -0.25 -0.07 -0.20 -0.01 0.27 0.13 11 1 0.08 -0.31 -0.01 0.40 0.10 0.21 -0.16 -0.02 -0.07 12 1 0.08 0.31 -0.01 0.40 -0.10 0.21 -0.16 0.02 -0.07 13 6 0.13 -0.06 -0.13 0.00 -0.01 0.00 0.00 0.01 0.01 14 1 -0.09 0.04 -0.05 0.00 -0.02 0.00 -0.06 -0.03 0.01 15 1 0.09 0.10 -0.21 0.00 0.00 0.00 0.01 0.03 -0.06 16 6 0.13 0.06 -0.13 0.00 0.01 0.00 0.00 -0.01 0.01 17 1 -0.09 -0.04 -0.05 0.00 0.02 0.00 -0.06 0.03 0.01 18 1 0.09 -0.10 -0.21 0.00 0.00 0.00 0.01 -0.03 -0.06 19 8 0.00 0.01 0.01 0.00 0.03 0.00 0.01 0.39 0.01 20 8 0.00 -0.01 0.01 0.00 -0.03 0.00 0.01 -0.39 0.01 21 6 -0.01 0.00 0.00 -0.02 0.00 0.00 -0.21 0.00 0.07 22 1 0.00 0.00 -0.01 -0.03 0.00 0.02 -0.39 0.00 0.27 23 1 -0.02 0.00 0.00 -0.01 0.00 0.01 -0.08 0.00 0.12 16 17 18 A A A Frequencies -- 779.7301 817.5371 817.8981 Red. masses -- 1.1456 1.4909 1.6646 Frc consts -- 0.4104 0.5871 0.6561 IR Inten -- 15.5888 20.1242 7.9877 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 -0.02 0.04 -0.02 0.08 -0.06 0.03 -0.04 2 6 -0.01 0.04 -0.01 0.03 0.04 0.02 -0.02 -0.04 -0.01 3 6 -0.01 -0.04 -0.01 -0.03 0.04 -0.02 0.02 -0.04 0.01 4 6 -0.04 0.00 -0.02 -0.04 -0.02 -0.08 0.06 0.03 0.04 5 1 0.27 -0.08 0.09 -0.28 0.05 -0.04 0.11 0.03 0.05 6 1 0.27 0.08 0.09 0.28 0.05 0.04 -0.11 0.03 -0.05 7 6 -0.01 0.02 0.00 0.07 -0.03 -0.01 0.10 -0.08 -0.03 8 1 0.38 -0.18 0.33 -0.28 0.16 -0.31 -0.29 0.13 -0.37 9 6 -0.01 -0.02 0.00 -0.07 -0.03 0.01 -0.10 -0.08 0.03 10 1 0.38 0.18 0.33 0.28 0.16 0.31 0.29 0.13 0.37 11 1 0.12 -0.02 0.03 0.30 0.09 0.18 -0.38 -0.11 -0.23 12 1 0.12 0.02 0.03 -0.30 0.09 -0.18 0.38 -0.11 0.23 13 6 -0.02 -0.02 -0.03 -0.06 -0.01 0.01 0.02 0.01 0.01 14 1 0.19 0.10 -0.02 0.11 0.00 -0.03 -0.03 0.03 0.03 15 1 -0.05 -0.10 0.20 -0.11 0.00 0.17 0.02 0.02 -0.03 16 6 -0.02 0.02 -0.03 0.06 -0.01 -0.01 -0.02 0.01 -0.01 17 1 0.19 -0.10 -0.02 -0.11 0.00 0.03 0.03 0.03 -0.03 18 1 -0.05 0.10 0.20 0.11 0.00 -0.17 -0.02 0.02 0.03 19 8 0.00 0.01 0.00 -0.03 0.00 0.02 0.02 0.04 -0.01 20 8 0.00 -0.01 0.00 0.03 0.00 -0.02 -0.02 0.04 0.01 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 22 1 0.01 0.00 0.00 0.00 0.08 0.00 0.00 0.07 0.00 23 1 0.00 0.00 0.00 0.00 0.05 0.00 0.00 -0.03 0.00 19 20 21 A A A Frequencies -- 836.5096 848.6864 866.7160 Red. masses -- 1.8434 1.7422 3.9199 Frc consts -- 0.7600 0.7393 1.7349 IR Inten -- 0.8835 1.6186 11.7082 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.06 -0.05 -0.01 0.01 -0.04 0.01 -0.03 2 6 -0.01 -0.07 0.05 -0.06 -0.07 0.02 0.01 -0.03 0.00 3 6 -0.01 0.07 0.05 -0.06 0.07 0.02 -0.01 -0.03 0.00 4 6 -0.01 0.01 0.06 -0.05 0.01 0.01 0.04 0.01 0.03 5 1 -0.12 0.02 0.03 0.26 0.01 0.19 0.14 -0.01 0.05 6 1 -0.12 -0.02 0.03 0.26 -0.01 0.19 -0.14 -0.01 -0.05 7 6 0.01 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.20 0.10 8 1 -0.11 0.07 -0.10 0.17 -0.10 0.15 -0.31 0.38 -0.16 9 6 0.01 0.00 0.00 -0.01 0.00 -0.01 0.01 0.20 -0.10 10 1 -0.11 -0.07 -0.10 0.17 0.10 0.15 0.31 0.38 0.16 11 1 -0.14 0.05 0.11 -0.25 0.05 0.01 -0.21 -0.06 -0.11 12 1 -0.14 -0.05 0.11 -0.25 -0.05 0.01 0.21 -0.06 0.11 13 6 0.01 0.11 -0.13 0.11 0.09 -0.03 0.01 0.00 0.01 14 1 0.34 0.41 -0.07 -0.16 -0.13 -0.06 -0.02 0.00 0.01 15 1 0.03 -0.20 0.23 0.10 0.31 -0.29 0.02 0.01 -0.04 16 6 0.01 -0.11 -0.13 0.11 -0.09 -0.03 -0.01 0.00 -0.01 17 1 0.34 -0.41 -0.07 -0.16 0.13 -0.06 0.02 0.00 -0.01 18 1 0.03 0.20 0.23 0.10 -0.31 -0.29 -0.02 0.01 0.04 19 8 0.00 0.00 0.00 0.00 -0.01 0.00 -0.15 -0.13 0.11 20 8 0.00 0.00 0.00 0.00 0.01 0.00 0.15 -0.13 -0.11 21 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.11 0.00 22 1 -0.01 0.00 0.00 0.02 0.00 -0.01 0.00 0.03 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.26 0.00 22 23 24 A A A Frequencies -- 925.2957 961.1267 961.4744 Red. masses -- 2.1366 1.7606 1.2971 Frc consts -- 1.0778 0.9583 0.7065 IR Inten -- 0.6205 0.8690 0.1875 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 -0.05 -0.12 -0.04 0.03 0.05 0.02 0.01 2 6 0.08 0.13 -0.03 0.02 0.10 0.00 -0.08 0.00 -0.01 3 6 -0.08 0.13 0.03 -0.02 0.10 0.00 -0.08 0.00 -0.01 4 6 -0.02 -0.04 0.05 0.12 -0.04 -0.03 0.05 -0.02 0.01 5 1 -0.11 -0.23 -0.24 0.53 -0.12 0.32 -0.31 0.09 -0.13 6 1 0.11 -0.23 0.24 -0.53 -0.12 -0.32 -0.31 -0.09 -0.13 7 6 0.02 -0.01 0.00 0.00 -0.01 -0.02 -0.01 -0.03 -0.03 8 1 -0.04 0.03 -0.06 0.03 0.00 -0.01 0.08 -0.16 0.12 9 6 -0.02 -0.01 0.00 0.00 -0.01 0.02 -0.01 0.03 -0.03 10 1 0.04 0.03 0.06 -0.03 0.00 0.01 0.08 0.16 0.12 11 1 -0.26 0.11 0.08 0.05 0.11 0.11 0.40 0.08 0.35 12 1 0.26 0.11 -0.08 -0.05 0.11 -0.11 0.40 -0.08 0.35 13 6 0.10 -0.04 -0.10 -0.07 -0.04 0.01 0.02 0.03 -0.01 14 1 0.21 -0.25 -0.21 0.09 -0.06 -0.03 -0.01 -0.03 -0.03 15 1 0.16 -0.21 -0.13 -0.08 -0.07 0.11 -0.02 0.15 -0.01 16 6 -0.10 -0.04 0.10 0.07 -0.04 -0.01 0.02 -0.03 -0.01 17 1 -0.21 -0.25 0.21 -0.09 -0.06 0.03 -0.01 0.03 -0.03 18 1 -0.16 -0.21 0.13 0.08 -0.07 -0.11 -0.02 -0.15 -0.01 19 8 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 -0.01 0.01 20 8 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 0.01 0.01 21 6 0.00 0.01 0.00 0.00 0.03 0.00 0.01 0.00 0.00 22 1 0.00 0.02 0.00 0.00 0.02 0.00 0.02 0.00 -0.01 23 1 0.00 0.02 0.00 0.00 0.03 0.00 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 972.3471 1007.9901 1017.0824 Red. masses -- 3.5293 1.7899 5.7916 Frc consts -- 1.9660 1.0715 3.5299 IR Inten -- 61.7052 6.4332 2.4914 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 0.02 0.00 -0.06 0.10 0.00 0.04 -0.03 2 6 0.00 0.04 -0.01 -0.06 0.08 -0.02 0.03 0.03 0.02 3 6 0.00 0.04 0.01 0.06 0.08 0.02 0.03 -0.03 0.02 4 6 0.02 -0.02 -0.02 0.00 -0.06 -0.10 0.00 -0.04 -0.03 5 1 -0.02 -0.02 0.02 -0.33 0.04 -0.01 0.09 0.05 0.02 6 1 0.02 -0.02 -0.02 0.33 0.04 0.01 0.09 -0.05 0.02 7 6 -0.05 0.00 0.08 -0.02 0.02 -0.02 0.21 -0.04 -0.18 8 1 -0.38 -0.25 0.15 0.12 -0.01 0.07 0.22 -0.12 -0.14 9 6 0.05 0.00 -0.08 0.02 0.02 0.02 0.21 0.04 -0.18 10 1 0.39 -0.25 -0.15 -0.12 -0.01 -0.07 0.22 0.12 -0.14 11 1 -0.07 0.03 0.00 -0.51 -0.01 -0.25 -0.12 -0.05 0.05 12 1 0.07 0.03 0.00 0.51 -0.01 0.25 -0.12 0.05 0.06 13 6 -0.03 -0.02 0.01 -0.06 -0.03 0.06 -0.02 0.03 0.02 14 1 0.02 -0.03 0.00 -0.04 0.00 0.07 -0.05 0.10 0.05 15 1 -0.02 -0.03 0.02 -0.05 -0.05 0.05 0.01 -0.04 -0.01 16 6 0.03 -0.02 -0.01 0.06 -0.03 -0.06 -0.02 -0.03 0.02 17 1 -0.02 -0.03 0.00 0.04 0.00 -0.07 -0.05 -0.10 0.05 18 1 0.02 -0.03 -0.02 0.05 -0.05 -0.05 0.01 0.04 -0.01 19 8 -0.06 0.17 -0.02 0.01 -0.02 0.00 0.00 -0.18 0.07 20 8 0.06 0.17 0.02 -0.01 -0.02 0.00 0.00 0.18 0.07 21 6 0.00 -0.34 0.00 0.00 0.03 0.00 -0.39 0.00 0.14 22 1 0.00 -0.24 0.00 0.00 0.01 0.00 -0.41 0.00 0.20 23 1 0.00 -0.50 0.00 0.00 0.05 0.00 -0.31 0.00 0.16 28 29 30 A A A Frequencies -- 1025.0416 1052.4650 1072.6000 Red. masses -- 2.8683 2.0118 1.8816 Frc consts -- 1.7757 1.3130 1.2754 IR Inten -- 4.5015 5.1924 81.2979 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.12 -0.13 -0.04 -0.02 0.05 0.01 -0.04 0.01 2 6 0.04 0.14 0.04 0.08 0.04 0.04 -0.04 0.01 -0.01 3 6 0.04 -0.14 0.04 -0.08 0.04 -0.04 -0.04 -0.01 -0.01 4 6 0.01 -0.12 -0.13 0.04 -0.02 -0.05 0.01 0.04 0.01 5 1 0.17 0.11 -0.07 -0.06 -0.02 0.04 -0.03 -0.10 -0.05 6 1 0.17 -0.11 -0.07 0.06 -0.02 -0.04 -0.03 0.10 -0.05 7 6 -0.02 0.02 0.03 0.03 -0.01 -0.01 -0.06 0.10 0.05 8 1 -0.05 0.09 -0.04 0.01 0.01 -0.03 0.27 0.52 -0.16 9 6 -0.02 -0.02 0.03 -0.03 -0.01 0.01 -0.06 -0.10 0.05 10 1 -0.05 -0.09 -0.04 -0.01 0.01 0.03 0.27 -0.52 -0.16 11 1 -0.19 -0.16 0.34 0.12 0.07 0.08 0.14 0.02 0.06 12 1 -0.19 0.16 0.34 -0.12 0.07 -0.08 0.14 -0.02 0.06 13 6 -0.03 0.15 0.05 0.10 -0.01 0.14 0.01 0.01 -0.01 14 1 -0.18 0.30 0.14 -0.40 -0.13 0.19 0.02 -0.05 -0.04 15 1 -0.04 0.19 0.05 0.21 0.06 -0.40 -0.05 0.15 0.04 16 6 -0.03 -0.15 0.05 -0.10 -0.01 -0.14 0.01 -0.01 -0.01 17 1 -0.18 -0.30 0.14 0.40 -0.13 -0.19 0.02 0.05 -0.04 18 1 -0.04 -0.19 0.05 -0.21 0.06 0.40 -0.05 -0.15 0.04 19 8 0.00 0.02 -0.01 -0.01 0.00 0.00 0.09 0.00 -0.03 20 8 0.00 -0.02 -0.01 0.01 0.00 0.00 0.09 0.00 -0.03 21 6 0.04 0.00 -0.02 0.00 0.00 0.00 -0.13 0.00 0.01 22 1 0.03 0.00 -0.01 0.00 0.04 0.00 -0.20 0.00 0.12 23 1 0.04 0.00 -0.02 0.00 0.00 0.00 0.05 0.00 0.05 31 32 33 A A A Frequencies -- 1080.2432 1111.0699 1164.4754 Red. masses -- 3.0516 1.7466 1.5047 Frc consts -- 2.0981 1.2704 1.2021 IR Inten -- 1.4819 5.2645 10.5629 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 -0.01 -0.10 0.04 0.00 0.00 0.00 2 6 0.01 0.01 0.00 0.04 0.00 -0.06 0.01 0.00 -0.01 3 6 -0.01 0.01 0.00 0.04 0.00 -0.06 0.01 0.00 -0.01 4 6 0.01 0.00 -0.01 -0.01 0.10 0.04 0.00 0.00 0.00 5 1 -0.01 0.02 0.03 0.04 -0.46 -0.16 0.00 0.04 0.02 6 1 0.01 0.02 -0.03 0.04 0.46 -0.16 0.00 -0.04 0.02 7 6 -0.13 0.00 0.18 0.02 -0.01 -0.01 -0.02 -0.03 0.02 8 1 -0.60 0.07 -0.07 -0.05 -0.08 0.02 -0.08 -0.14 0.07 9 6 0.13 0.00 -0.18 0.02 0.01 -0.01 -0.02 0.03 0.02 10 1 0.60 0.07 0.07 -0.05 0.08 0.02 -0.08 0.14 0.07 11 1 -0.02 0.01 0.02 0.19 0.02 -0.24 0.01 0.00 -0.06 12 1 0.02 0.01 -0.02 0.19 -0.02 -0.24 0.01 0.00 -0.06 13 6 0.00 0.00 0.02 -0.04 0.11 0.04 0.00 0.01 0.00 14 1 -0.02 -0.03 0.01 -0.11 0.18 0.08 -0.02 0.04 0.02 15 1 0.01 0.03 -0.04 -0.08 0.24 0.07 0.01 -0.02 -0.01 16 6 0.00 0.00 -0.02 -0.04 -0.11 0.04 0.00 -0.01 0.00 17 1 0.02 -0.03 -0.01 -0.11 -0.18 0.08 -0.02 -0.04 0.02 18 1 -0.01 0.03 0.04 -0.08 -0.24 0.07 0.01 0.02 -0.01 19 8 0.12 -0.05 -0.09 -0.01 0.00 0.00 0.03 -0.02 0.04 20 8 -0.12 -0.05 0.09 -0.01 0.00 0.00 0.03 0.02 0.04 21 6 0.00 0.14 0.00 0.01 0.00 0.00 -0.04 0.00 -0.18 22 1 0.00 -0.28 0.00 0.03 0.00 -0.02 -0.46 0.00 0.42 23 1 0.00 0.00 0.00 -0.03 0.00 0.00 0.70 0.00 -0.01 34 35 36 A A A Frequencies -- 1187.8836 1191.1742 1199.3379 Red. masses -- 1.1501 1.1620 2.0764 Frc consts -- 0.9562 0.9715 1.7597 IR Inten -- 53.0483 0.0057 247.5952 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.01 0.00 -0.03 -0.02 0.00 0.00 0.00 2 6 0.00 0.00 -0.02 -0.02 0.04 0.06 0.01 0.00 0.00 3 6 0.00 0.00 -0.02 0.02 0.04 -0.06 0.01 0.00 0.00 4 6 -0.01 -0.02 0.01 0.00 -0.03 0.02 0.00 0.00 0.00 5 1 -0.06 0.38 0.22 0.06 -0.36 -0.21 0.03 -0.19 -0.11 6 1 -0.06 -0.38 0.22 -0.06 -0.36 0.21 0.03 0.19 -0.11 7 6 -0.03 -0.01 0.02 0.00 0.00 0.00 -0.06 -0.04 0.06 8 1 -0.01 -0.05 0.06 -0.03 0.00 -0.01 -0.37 -0.36 0.21 9 6 -0.03 0.01 0.02 0.00 0.00 0.00 -0.06 0.04 0.06 10 1 -0.01 0.05 0.06 0.03 0.00 0.01 -0.37 0.36 0.21 11 1 0.22 0.02 -0.34 0.24 0.05 -0.49 -0.12 0.00 0.17 12 1 0.22 -0.02 -0.34 -0.24 0.05 0.49 -0.12 0.00 0.17 13 6 0.01 0.02 0.01 0.00 0.01 0.01 0.00 0.00 0.01 14 1 -0.14 0.28 0.14 -0.02 0.07 0.03 0.04 -0.11 -0.04 15 1 0.03 -0.01 -0.03 -0.04 0.09 0.02 0.04 -0.10 -0.03 16 6 0.01 -0.02 0.01 0.00 0.01 -0.01 0.00 0.00 0.01 17 1 -0.14 -0.28 0.14 0.02 0.07 -0.03 0.04 0.11 -0.04 18 1 0.03 0.01 -0.03 0.04 0.09 -0.02 0.04 0.10 -0.03 19 8 0.04 0.00 -0.03 0.00 0.00 0.00 0.12 -0.03 -0.09 20 8 0.04 0.00 -0.03 0.00 0.00 0.00 0.12 0.03 -0.09 21 6 -0.03 0.00 0.04 0.00 0.00 0.00 -0.12 0.00 0.07 22 1 0.03 0.00 -0.05 0.00 -0.01 0.00 -0.01 0.00 -0.07 23 1 -0.12 0.00 0.02 0.00 0.01 0.00 -0.20 0.00 0.04 37 38 39 A A A Frequencies -- 1212.4728 1234.4052 1291.4800 Red. masses -- 1.0766 1.1029 1.0918 Frc consts -- 0.9325 0.9901 1.0729 IR Inten -- 0.3127 5.0766 3.6903 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.01 2 6 0.00 0.00 0.00 0.04 0.01 0.03 0.02 0.00 0.01 3 6 0.00 0.00 0.00 0.04 -0.01 0.03 -0.02 0.00 -0.01 4 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.01 5 1 0.00 0.01 0.00 -0.02 0.17 0.09 -0.01 -0.02 -0.01 6 1 0.00 0.01 0.00 -0.02 -0.17 0.09 0.01 -0.02 0.01 7 6 0.02 0.00 -0.03 0.01 0.00 0.00 -0.01 -0.01 0.01 8 1 -0.03 -0.08 0.02 -0.11 -0.06 0.01 0.02 0.06 -0.04 9 6 -0.02 0.00 0.03 0.01 0.00 0.00 0.01 -0.01 -0.01 10 1 0.03 -0.08 -0.02 -0.11 0.06 0.01 -0.02 0.06 0.04 11 1 0.00 0.00 0.00 -0.01 -0.02 -0.13 0.03 0.01 -0.01 12 1 0.00 0.00 0.00 -0.01 0.02 -0.13 -0.03 0.01 0.01 13 6 0.00 0.00 0.00 -0.02 0.00 -0.03 -0.04 0.01 -0.03 14 1 0.00 0.00 0.00 0.15 -0.22 -0.15 -0.09 0.42 0.14 15 1 0.00 0.00 0.00 -0.25 0.44 0.28 0.16 -0.49 -0.15 16 6 0.00 0.00 0.00 -0.02 0.00 -0.03 0.04 0.01 0.03 17 1 0.00 0.00 0.00 0.15 0.22 -0.15 0.09 0.42 -0.14 18 1 0.00 0.00 0.00 -0.25 -0.44 0.28 -0.16 -0.49 0.15 19 8 -0.01 0.01 -0.03 0.01 -0.01 -0.01 0.00 0.00 0.00 20 8 0.01 0.01 0.03 0.01 0.01 -0.01 0.00 0.00 0.00 21 6 0.00 -0.03 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 22 1 0.00 -0.65 0.00 -0.01 0.00 0.00 0.00 -0.05 0.00 23 1 0.00 0.74 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 40 41 42 A A A Frequencies -- 1304.4775 1324.4299 1370.2850 Red. masses -- 1.2577 1.9215 1.3226 Frc consts -- 1.2610 1.9859 1.4632 IR Inten -- 0.5832 9.5543 0.8857 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 0.05 0.06 0.01 -0.03 -0.02 2 6 0.00 0.00 0.00 0.06 0.02 -0.08 0.01 -0.01 -0.03 3 6 0.00 0.00 0.00 0.06 -0.02 -0.08 -0.01 -0.01 0.03 4 6 0.00 0.00 0.00 -0.02 -0.05 0.06 -0.01 -0.03 0.02 5 1 0.00 -0.01 -0.01 -0.04 0.14 0.12 -0.03 0.24 0.13 6 1 0.00 -0.01 0.01 -0.04 -0.14 0.12 0.03 0.24 -0.13 7 6 -0.06 -0.06 0.05 -0.02 -0.02 0.00 0.00 0.00 0.00 8 1 0.36 0.46 -0.22 0.14 0.07 -0.02 0.01 0.00 0.00 9 6 0.06 -0.06 -0.05 -0.02 0.02 0.00 0.00 0.00 0.00 10 1 -0.36 0.46 0.22 0.14 -0.07 -0.02 -0.01 0.00 0.00 11 1 0.01 0.00 0.00 0.06 -0.02 -0.03 0.16 -0.01 -0.28 12 1 -0.01 0.00 0.00 0.06 0.02 -0.03 -0.16 -0.01 0.28 13 6 0.00 0.00 0.01 -0.06 0.13 0.05 -0.05 0.08 0.05 14 1 0.00 -0.07 -0.02 0.23 -0.42 -0.23 0.18 -0.36 -0.17 15 1 -0.02 0.06 0.02 0.13 -0.27 -0.14 0.13 -0.29 -0.13 16 6 0.00 0.00 -0.01 -0.06 -0.13 0.05 0.05 0.08 -0.05 17 1 0.00 -0.07 0.02 0.23 0.42 -0.23 -0.18 -0.36 0.17 18 1 0.02 0.06 -0.02 0.13 0.27 -0.14 -0.13 -0.29 0.13 19 8 -0.02 0.03 0.01 0.00 0.01 0.00 0.00 0.00 0.00 20 8 0.02 0.03 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 21 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 -0.40 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 23 1 0.00 -0.15 0.00 0.00 0.00 0.00 0.00 0.01 0.00 43 44 45 A A A Frequencies -- 1405.0877 1459.8282 1461.8056 Red. masses -- 1.5833 1.3461 2.8657 Frc consts -- 1.8417 1.6901 3.6079 IR Inten -- 2.7979 5.4434 59.4223 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.06 0.02 0.00 0.00 0.00 0.01 -0.09 -0.05 2 6 -0.06 -0.04 0.08 0.00 0.00 0.00 -0.06 0.06 0.05 3 6 0.06 -0.04 -0.08 0.00 0.00 0.00 -0.06 -0.06 0.05 4 6 0.00 0.06 -0.02 0.00 0.00 0.00 0.01 0.09 -0.05 5 1 0.06 -0.40 -0.25 0.00 0.01 0.01 0.01 0.12 0.09 6 1 -0.06 -0.40 0.25 0.00 0.01 -0.01 0.01 -0.12 0.09 7 6 0.00 0.00 0.00 -0.05 -0.03 0.04 0.07 0.23 -0.01 8 1 0.00 0.00 0.00 0.10 0.15 -0.05 -0.41 -0.16 0.17 9 6 0.00 0.00 0.00 0.05 -0.03 -0.04 0.07 -0.23 -0.01 10 1 0.00 0.00 0.00 -0.10 0.15 0.05 -0.41 0.16 0.18 11 1 -0.15 -0.05 0.32 0.01 0.00 -0.01 0.18 -0.04 -0.09 12 1 0.15 -0.05 -0.32 -0.01 0.00 0.01 0.18 0.04 -0.09 13 6 -0.06 0.05 0.07 0.00 0.00 0.00 0.01 0.07 0.00 14 1 0.11 -0.24 -0.08 -0.01 0.00 0.00 0.02 -0.19 -0.10 15 1 0.06 -0.18 -0.09 -0.01 0.01 0.01 0.12 -0.24 -0.05 16 6 0.06 0.05 -0.07 0.00 0.00 0.00 0.01 -0.07 0.00 17 1 -0.11 -0.24 0.08 0.01 0.00 0.00 0.02 0.19 -0.10 18 1 -0.06 -0.18 0.09 0.01 0.01 -0.01 0.12 0.24 -0.05 19 8 0.00 0.00 0.00 0.04 0.02 -0.02 -0.02 -0.03 0.01 20 8 0.00 0.00 0.00 -0.04 0.02 0.02 -0.02 0.03 0.01 21 6 0.00 0.00 0.00 0.00 -0.12 0.00 0.02 0.00 -0.03 22 1 0.00 0.03 0.00 0.00 0.69 0.00 -0.05 0.00 0.07 23 1 0.00 0.04 0.00 0.00 0.65 0.00 -0.01 0.00 -0.03 46 47 48 A A A Frequencies -- 1483.5934 1518.9978 1537.1959 Red. masses -- 1.8434 1.0987 1.1994 Frc consts -- 2.3905 1.4936 1.6698 IR Inten -- 8.7718 0.8313 9.6792 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.12 -0.04 -0.01 0.01 0.02 0.00 0.03 0.02 2 6 -0.06 0.00 0.13 0.00 -0.01 -0.01 0.00 -0.01 -0.02 3 6 -0.06 0.00 0.13 0.00 -0.01 0.01 0.00 0.01 -0.02 4 6 0.02 -0.12 -0.04 0.01 0.01 -0.02 0.00 -0.03 0.02 5 1 0.07 -0.25 -0.26 0.00 -0.06 -0.02 0.00 -0.02 -0.02 6 1 0.07 0.25 -0.26 0.00 -0.06 0.02 0.00 0.02 -0.02 7 6 -0.01 -0.03 0.00 0.00 0.00 0.00 0.01 0.05 0.00 8 1 0.03 0.02 -0.04 -0.02 -0.01 0.00 -0.07 -0.03 0.05 9 6 -0.01 0.03 0.00 0.00 0.00 0.00 0.01 -0.05 0.00 10 1 0.03 -0.02 -0.04 0.02 -0.01 0.00 -0.07 0.03 0.05 11 1 0.22 0.01 -0.48 0.01 -0.01 -0.02 -0.02 0.01 0.02 12 1 0.22 -0.01 -0.48 -0.01 -0.01 0.02 -0.02 -0.01 0.02 13 6 0.01 0.03 -0.01 0.03 0.04 -0.03 -0.04 -0.04 0.04 14 1 0.12 -0.10 -0.09 -0.45 -0.22 -0.01 0.44 0.23 0.02 15 1 0.06 -0.07 -0.08 -0.01 -0.24 0.43 0.00 0.25 -0.42 16 6 0.01 -0.03 -0.01 -0.03 0.04 0.03 -0.04 0.04 0.04 17 1 0.12 0.10 -0.09 0.45 -0.22 0.01 0.44 -0.23 0.02 18 1 0.06 0.07 -0.08 0.01 -0.24 -0.43 0.00 -0.25 -0.42 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 22 1 0.01 0.00 -0.01 0.00 -0.01 0.00 -0.02 0.00 0.03 23 1 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 0.00 -0.01 49 50 51 A A A Frequencies -- 1568.8455 1574.0154 1613.5354 Red. masses -- 2.9483 1.2049 3.8072 Frc consts -- 4.2754 1.7588 5.8400 IR Inten -- 18.9662 1.6641 1.7717 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.20 0.09 0.00 -0.04 -0.02 -0.07 0.12 0.21 2 6 0.03 -0.08 -0.10 -0.01 0.02 0.02 0.08 -0.09 -0.21 3 6 0.03 0.08 -0.10 -0.01 -0.02 0.02 -0.08 -0.09 0.21 4 6 -0.02 -0.20 0.09 0.00 0.04 -0.02 0.07 0.12 -0.21 5 1 0.01 -0.18 -0.13 0.00 0.04 0.03 0.00 -0.44 -0.09 6 1 0.01 0.18 -0.13 0.00 -0.04 0.03 0.00 -0.44 0.09 7 6 0.00 0.14 -0.02 -0.01 -0.04 0.01 -0.01 0.00 0.00 8 1 -0.09 -0.05 0.14 0.04 0.02 -0.03 0.02 -0.01 0.02 9 6 0.00 -0.14 -0.02 -0.01 0.04 0.01 0.01 0.00 0.00 10 1 -0.09 0.05 0.14 0.04 -0.02 -0.03 -0.02 -0.01 -0.02 11 1 -0.03 0.09 0.00 0.00 -0.02 0.00 0.15 -0.10 -0.25 12 1 -0.03 -0.09 0.00 0.00 0.02 0.00 -0.15 -0.10 0.25 13 6 0.02 -0.02 -0.01 0.00 0.01 0.00 0.02 0.01 -0.03 14 1 -0.31 -0.01 0.07 0.05 0.00 -0.01 0.21 0.00 -0.07 15 1 -0.06 -0.03 0.26 0.01 0.00 -0.05 0.03 0.05 -0.14 16 6 0.02 0.02 -0.01 0.00 -0.01 0.00 -0.02 0.01 0.03 17 1 -0.31 0.01 0.07 0.05 0.00 -0.01 -0.21 0.00 0.07 18 1 -0.06 0.03 0.26 0.01 0.00 -0.05 -0.03 0.05 0.14 19 8 0.00 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 21 6 0.05 0.00 -0.03 0.08 0.00 -0.03 0.00 0.00 0.00 22 1 -0.22 0.00 0.33 -0.38 0.00 0.57 0.00 0.00 0.00 23 1 -0.35 0.00 -0.12 -0.67 0.00 -0.19 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2967.9194 3016.9533 3032.5709 Red. masses -- 1.0723 1.0611 1.0604 Frc consts -- 5.5651 5.6902 5.7455 IR Inten -- 204.1081 36.8132 76.4366 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 -0.03 0.00 12 1 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.03 0.00 13 6 0.00 0.00 0.00 -0.04 -0.03 0.02 -0.03 -0.03 0.02 14 1 0.00 0.00 -0.01 -0.09 0.14 -0.38 -0.10 0.16 -0.43 15 1 0.01 0.00 0.00 0.52 0.18 0.15 0.48 0.16 0.14 16 6 0.00 0.00 0.00 0.04 -0.03 -0.02 -0.03 0.03 0.02 17 1 0.00 0.00 -0.01 0.09 0.14 0.38 -0.10 -0.16 -0.43 18 1 0.01 0.00 0.00 -0.52 0.18 -0.15 0.48 -0.16 0.14 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 -0.07 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.79 0.00 0.58 0.00 0.00 0.00 -0.01 0.00 -0.01 23 1 0.02 0.00 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3033.6002 3058.4566 3111.3543 Red. masses -- 1.1036 1.1036 1.0958 Frc consts -- 5.9839 6.0822 6.2502 IR Inten -- 3.1644 54.7991 41.0625 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 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 -0.01 -0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 11 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 12 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 13 6 -0.04 0.01 -0.05 -0.04 0.00 -0.05 0.00 0.00 0.00 14 1 0.11 -0.20 0.53 0.10 -0.19 0.48 0.00 0.00 0.00 15 1 0.37 0.13 0.09 0.43 0.15 0.11 0.00 0.00 0.00 16 6 0.04 0.01 0.05 -0.04 0.00 -0.05 0.00 0.00 0.00 17 1 -0.11 -0.20 -0.53 0.10 0.19 0.48 0.00 0.00 0.00 18 1 -0.37 0.13 -0.09 0.43 -0.15 0.11 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.09 22 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.12 0.00 -0.07 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.22 0.00 -0.96 58 59 60 A A A Frequencies -- 3161.0656 3164.0782 3183.5422 Red. masses -- 1.0857 1.0878 1.0910 Frc consts -- 6.3919 6.4167 6.5149 IR Inten -- 18.0079 2.4132 29.7015 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.02 -0.01 -0.01 0.01 0.02 0.02 -0.04 2 6 -0.01 -0.05 0.00 0.01 0.06 0.00 0.00 0.03 0.00 3 6 0.01 -0.05 0.00 0.01 -0.06 0.00 0.00 0.03 0.00 4 6 -0.01 0.01 0.02 -0.01 0.01 0.01 -0.02 0.02 0.04 5 1 -0.13 -0.16 0.24 0.08 0.11 -0.16 -0.26 -0.31 0.49 6 1 0.13 -0.16 -0.24 0.08 -0.11 -0.16 0.26 -0.31 -0.49 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.09 0.62 -0.03 -0.09 0.67 -0.03 0.04 -0.31 0.02 12 1 0.08 0.62 0.03 -0.09 -0.67 -0.03 -0.04 -0.31 -0.02 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.01 -0.02 0.00 0.01 -0.03 0.00 0.00 0.01 15 1 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.01 0.02 0.00 -0.01 -0.03 0.00 0.00 -0.01 18 1 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3199.3625 3240.9989 3260.3613 Red. masses -- 1.0968 1.0893 1.1028 Frc consts -- 6.6144 6.7415 6.9066 IR Inten -- 25.2492 0.3588 8.2448 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.02 -0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.27 -0.34 0.52 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.27 0.34 0.52 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.02 -0.04 -0.04 0.02 -0.04 -0.04 8 1 0.00 0.00 0.00 -0.21 0.43 0.51 -0.20 0.44 0.51 9 6 0.00 0.00 0.00 -0.02 -0.04 0.04 0.02 0.04 -0.04 10 1 0.00 0.00 0.00 0.21 0.43 -0.51 -0.20 -0.44 0.51 11 1 -0.03 0.20 -0.01 0.00 0.01 0.00 0.00 -0.01 0.00 12 1 -0.03 -0.20 -0.01 0.00 0.01 0.00 0.00 0.01 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.01 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 23 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 924.041501806.651511945.99717 X 0.99964 0.00000 -0.02687 Y 0.00000 1.00000 0.00000 Z 0.02687 0.00000 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) 0.09373 0.04794 0.04451 Rotational constants (GHZ): 1.95310 0.99894 0.92741 1 imaginary frequencies ignored. Zero-point vibrational energy 507944.8 (Joules/Mol) 121.40172 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 101.45 154.96 190.12 237.63 243.84 (Kelvin) 333.69 380.09 561.65 759.47 791.11 836.90 861.45 1007.26 1071.39 1121.86 1176.25 1176.77 1203.55 1221.07 1247.01 1331.29 1382.85 1383.35 1398.99 1450.27 1463.35 1474.80 1514.26 1543.23 1554.23 1598.58 1675.42 1709.10 1713.83 1725.58 1744.48 1776.03 1858.15 1876.85 1905.56 1971.53 2021.61 2100.36 2103.21 2134.56 2185.50 2211.68 2257.22 2264.65 2321.51 4270.17 4340.72 4363.19 4364.67 4400.43 4476.54 4548.06 4552.40 4580.40 4603.16 4663.07 4690.93 Zero-point correction= 0.193466 (Hartree/Particle) Thermal correction to Energy= 0.202946 Thermal correction to Enthalpy= 0.203890 Thermal correction to Gibbs Free Energy= 0.158506 Sum of electronic and zero-point Energies= -500.297149 Sum of electronic and thermal Energies= -500.287669 Sum of electronic and thermal Enthalpies= -500.286725 Sum of electronic and thermal Free Energies= -500.332109 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.350 36.673 95.518 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.564 Vibrational 125.573 30.711 24.986 Vibration 1 0.598 1.968 4.139 Vibration 2 0.606 1.943 3.310 Vibration 3 0.612 1.921 2.915 Vibration 4 0.624 1.885 2.490 Vibration 5 0.625 1.880 2.441 Vibration 6 0.653 1.792 1.864 Vibration 7 0.671 1.739 1.634 Vibration 8 0.758 1.491 0.999 Vibration 9 0.883 1.188 0.592 Vibration 10 0.905 1.140 0.544 Vibration 11 0.938 1.071 0.482 Vibration 12 0.957 1.034 0.452 Q Log10(Q) Ln(Q) Total Bot 0.123687D-72 -72.907676 -167.876128 Total V=0 0.120308D+17 16.080296 37.026249 Vib (Bot) 0.260042D-86 -86.584956 -199.369228 Vib (Bot) 1 0.292479D+01 0.466095 1.073224 Vib (Bot) 2 0.190250D+01 0.279324 0.643167 Vib (Bot) 3 0.154195D+01 0.188072 0.433051 Vib (Bot) 4 0.122207D+01 0.087096 0.200545 Vib (Bot) 5 0.118929D+01 0.075289 0.173360 Vib (Bot) 6 0.848516D+00 -0.071340 -0.164267 Vib (Bot) 7 0.733716D+00 -0.134472 -0.309633 Vib (Bot) 8 0.459778D+00 -0.337452 -0.777011 Vib (Bot) 9 0.303580D+00 -0.517727 -1.192111 Vib (Bot) 10 0.285449D+00 -0.544472 -1.253693 Vib (Bot) 11 0.261529D+00 -0.582480 -1.341209 Vib (Bot) 12 0.249713D+00 -0.602558 -1.387442 Vib (V=0) 0.252939D+03 2.403016 5.533149 Vib (V=0) 1 0.346722D+01 0.539982 1.243354 Vib (V=0) 2 0.246710D+01 0.392187 0.903045 Vib (V=0) 3 0.212099D+01 0.326540 0.751885 Vib (V=0) 4 0.182040D+01 0.260166 0.599055 Vib (V=0) 5 0.179012D+01 0.252883 0.582285 Vib (V=0) 6 0.148488D+01 0.171690 0.395331 Vib (V=0) 7 0.138788D+01 0.142353 0.327781 Vib (V=0) 8 0.117926D+01 0.071610 0.164888 Vib (V=0) 9 0.108495D+01 0.035408 0.081529 Vib (V=0) 10 0.107574D+01 0.031709 0.073012 Vib (V=0) 11 0.106427D+01 0.027051 0.062287 Vib (V=0) 12 0.105889D+01 0.024850 0.057220 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.645209D+06 5.809700 13.377330 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004571 -0.000000011 0.000002445 2 6 0.000001294 0.000000266 0.000001404 3 6 0.000001850 0.000000090 0.000002253 4 6 0.000004426 -0.000000296 0.000002291 5 1 0.000007598 -0.000000074 0.000000228 6 1 0.000007600 -0.000000157 0.000000143 7 6 -0.000003336 0.000000713 -0.000003902 8 1 -0.000004991 -0.000000027 -0.000002276 9 6 -0.000006310 -0.000000617 -0.000003713 10 1 -0.000005696 -0.000000135 -0.000001989 11 1 0.000000780 0.000000002 0.000002132 12 1 0.000001181 -0.000000013 0.000001953 13 6 -0.000002190 -0.000000686 0.000006189 14 1 -0.000005051 -0.000000087 0.000005554 15 1 -0.000000983 -0.000000203 0.000009030 16 6 -0.000001078 0.000000735 0.000006405 17 1 -0.000005210 0.000000109 0.000005451 18 1 -0.000000846 0.000000297 0.000009205 19 8 -0.000002937 0.000002678 -0.000006330 20 8 0.000005799 0.000003964 -0.000006399 21 6 0.000001359 -0.000006478 -0.000007459 22 1 -0.000002295 -0.000000587 -0.000012495 23 1 0.000004466 0.000000515 -0.000010119 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012495 RMS 0.000004231 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000004111 RMS 0.000000628 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 --- -0.03031 0.00073 0.00197 0.00351 0.00469 Eigenvalues --- 0.01306 0.01316 0.01412 0.01609 0.01919 Eigenvalues --- 0.02129 0.02353 0.02528 0.02959 0.02987 Eigenvalues --- 0.03502 0.04059 0.04217 0.04447 0.04618 Eigenvalues --- 0.04957 0.05239 0.05352 0.05413 0.07165 Eigenvalues --- 0.07388 0.08132 0.08408 0.08453 0.09095 Eigenvalues --- 0.09933 0.10492 0.10650 0.11641 0.11814 Eigenvalues --- 0.11888 0.13289 0.14282 0.18220 0.19498 Eigenvalues --- 0.24535 0.25586 0.26791 0.27971 0.28410 Eigenvalues --- 0.31373 0.31981 0.32378 0.33009 0.33229 Eigenvalues --- 0.33248 0.33667 0.34744 0.35409 0.35413 Eigenvalues --- 0.35820 0.35991 0.37113 0.37116 0.40583 Eigenvalues --- 0.42542 0.43473 0.44344 Eigenvectors required to have negative eigenvalues: R8 R4 D60 D58 D67 1 0.56826 0.56826 -0.17367 0.17366 0.15289 D63 D33 D3 D46 D20 1 -0.15288 0.12123 -0.12122 -0.11544 0.11544 Angle between quadratic step and forces= 74.45 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00003045 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61295 0.00000 0.00000 0.00000 0.00000 2.61295 R2 2.66735 0.00000 0.00000 0.00000 0.00000 2.66736 R3 2.05429 0.00000 0.00000 0.00000 0.00000 2.05428 R4 4.34887 0.00000 0.00000 -0.00001 -0.00001 4.34885 R5 2.05779 0.00000 0.00000 0.00000 0.00000 2.05779 R6 2.86246 0.00000 0.00000 0.00000 0.00000 2.86246 R7 2.61296 0.00000 0.00000 0.00000 0.00000 2.61295 R8 4.34881 0.00000 0.00000 0.00004 0.00004 4.34885 R9 2.05779 0.00000 0.00000 0.00000 0.00000 2.05779 R10 2.86246 0.00000 0.00000 0.00000 0.00000 2.86246 R11 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R12 2.04349 0.00000 0.00000 0.00000 0.00000 2.04349 R13 2.61384 0.00000 0.00000 0.00000 0.00000 2.61384 R14 2.63212 0.00000 0.00000 0.00000 0.00000 2.63212 R15 2.04349 0.00000 0.00000 0.00000 0.00000 2.04349 R16 2.63211 0.00000 0.00000 0.00001 0.00001 2.63212 R17 2.07567 0.00000 0.00000 0.00000 0.00000 2.07567 R18 2.07625 0.00000 0.00000 0.00000 0.00000 2.07625 R19 2.94362 0.00000 0.00000 0.00000 0.00000 2.94362 R20 2.07567 0.00000 0.00000 0.00000 0.00000 2.07567 R21 2.07625 0.00000 0.00000 0.00000 0.00000 2.07625 R22 2.68419 0.00000 0.00000 0.00001 0.00001 2.68420 R23 2.68422 0.00000 0.00000 -0.00002 -0.00002 2.68420 R24 2.08721 0.00000 0.00000 0.00000 0.00000 2.08721 R25 2.06663 0.00000 0.00000 0.00000 0.00000 2.06663 A1 2.06893 0.00000 0.00000 0.00000 0.00000 2.06893 A2 2.09668 0.00000 0.00000 0.00000 0.00000 2.09668 A3 2.09030 0.00000 0.00000 0.00000 0.00000 2.09030 A4 1.69862 0.00000 0.00000 0.00001 0.00001 1.69863 A5 2.07693 0.00000 0.00000 0.00000 0.00000 2.07693 A6 2.10638 0.00000 0.00000 0.00000 0.00000 2.10638 A7 1.73642 0.00000 0.00000 -0.00001 -0.00001 1.73641 A8 1.64332 0.00000 0.00000 0.00000 0.00000 1.64331 A9 2.02353 0.00000 0.00000 0.00000 0.00000 2.02353 A10 1.69863 0.00000 0.00000 0.00000 0.00000 1.69863 A11 2.07693 0.00000 0.00000 0.00000 0.00000 2.07693 A12 2.10638 0.00000 0.00000 0.00000 0.00000 2.10638 A13 1.73641 0.00000 0.00000 0.00000 0.00000 1.73641 A14 1.64333 0.00000 0.00000 -0.00001 -0.00001 1.64331 A15 2.02353 0.00000 0.00000 0.00000 0.00000 2.02353 A16 2.06893 0.00000 0.00000 0.00000 0.00000 2.06893 A17 2.09030 0.00000 0.00000 0.00000 0.00000 2.09030 A18 2.09668 0.00000 0.00000 0.00000 0.00000 2.09668 A19 1.54516 0.00000 0.00000 -0.00001 -0.00001 1.54515 A20 1.86839 0.00000 0.00000 0.00001 0.00001 1.86839 A21 1.78530 0.00000 0.00000 -0.00001 -0.00001 1.78530 A22 2.22117 0.00000 0.00000 0.00000 0.00000 2.22117 A23 2.03256 0.00000 0.00000 0.00000 0.00000 2.03256 A24 1.90162 0.00000 0.00000 0.00000 0.00000 1.90162 A25 1.86840 0.00000 0.00000 -0.00001 -0.00001 1.86840 A26 1.54517 0.00000 0.00000 -0.00002 -0.00002 1.54515 A27 1.78528 0.00000 0.00000 0.00002 0.00002 1.78530 A28 2.22116 0.00000 0.00000 0.00001 0.00001 2.22117 A29 1.90162 0.00000 0.00000 0.00000 0.00000 1.90162 A30 2.03256 0.00000 0.00000 0.00000 0.00000 2.03256 A31 1.92253 0.00000 0.00000 0.00000 0.00000 1.92253 A32 1.88606 0.00000 0.00000 0.00000 0.00000 1.88606 A33 1.96913 0.00000 0.00000 0.00000 0.00000 1.96913 A34 1.83827 0.00000 0.00000 0.00000 0.00000 1.83827 A35 1.93678 0.00000 0.00000 0.00000 0.00000 1.93677 A36 1.90566 0.00000 0.00000 0.00000 0.00000 1.90566 A37 1.96913 0.00000 0.00000 0.00000 0.00000 1.96913 A38 1.92253 0.00000 0.00000 0.00000 0.00000 1.92253 A39 1.88606 0.00000 0.00000 0.00000 0.00000 1.88606 A40 1.93678 0.00000 0.00000 0.00000 0.00000 1.93678 A41 1.90566 0.00000 0.00000 0.00000 0.00000 1.90566 A42 1.83827 0.00000 0.00000 0.00000 0.00000 1.83827 A43 1.84738 0.00000 0.00000 -0.00001 -0.00001 1.84737 A44 1.84737 0.00000 0.00000 0.00000 0.00000 1.84737 A45 1.87274 0.00000 0.00000 0.00000 0.00000 1.87273 A46 1.91793 0.00000 0.00000 0.00000 0.00000 1.91793 A47 1.91216 0.00000 0.00000 -0.00001 -0.00001 1.91216 A48 1.91793 0.00000 0.00000 -0.00001 -0.00001 1.91793 A49 1.91215 0.00000 0.00000 0.00001 0.00001 1.91216 A50 1.93005 0.00000 0.00000 0.00001 0.00001 1.93005 D1 -1.15224 0.00000 0.00000 0.00000 0.00000 -1.15224 D2 -2.98740 0.00000 0.00000 0.00001 0.00001 -2.98739 D3 0.58048 0.00000 0.00000 0.00000 0.00000 0.58048 D4 1.74006 0.00000 0.00000 -0.00001 -0.00001 1.74005 D5 -0.09510 0.00000 0.00000 0.00000 0.00000 -0.09510 D6 -2.81041 0.00000 0.00000 0.00000 0.00000 -2.81041 D7 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D8 2.89323 0.00000 0.00000 0.00000 0.00000 2.89323 D9 -2.89322 0.00000 0.00000 0.00000 0.00000 -2.89322 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -3.03996 0.00000 0.00000 0.00000 0.00000 -3.03996 D12 0.99644 0.00000 0.00000 0.00001 0.00001 0.99645 D13 -1.00179 0.00000 0.00000 0.00001 0.00001 -1.00179 D14 -0.92576 0.00000 0.00000 0.00001 0.00001 -0.92575 D15 3.11064 0.00000 0.00000 0.00001 0.00001 3.11065 D16 1.11241 0.00000 0.00000 0.00001 0.00001 1.11242 D17 1.11944 0.00000 0.00000 0.00000 0.00000 1.11945 D18 -1.12734 0.00000 0.00000 0.00001 0.00001 -1.12734 D19 -3.12558 0.00000 0.00000 0.00001 0.00001 -3.12557 D20 -0.55002 0.00000 0.00000 0.00000 0.00000 -0.55002 D21 -2.72491 0.00000 0.00000 0.00000 0.00000 -2.72492 D22 1.55863 0.00000 0.00000 0.00000 0.00000 1.55863 D23 1.21371 0.00000 0.00000 0.00001 0.00001 1.21371 D24 -0.96119 0.00000 0.00000 0.00001 0.00001 -0.96118 D25 -2.96083 0.00000 0.00000 0.00001 0.00001 -2.96082 D26 3.00546 0.00000 0.00000 0.00000 0.00000 3.00545 D27 0.83056 0.00000 0.00000 -0.00001 -0.00001 0.83055 D28 -1.16908 0.00000 0.00000 0.00000 0.00000 -1.16909 D29 1.15225 0.00000 0.00000 -0.00001 -0.00001 1.15224 D30 -1.74004 0.00000 0.00000 -0.00001 -0.00001 -1.74005 D31 2.98739 0.00000 0.00000 0.00000 0.00000 2.98739 D32 0.09510 0.00000 0.00000 0.00000 0.00000 0.09510 D33 -0.58049 0.00000 0.00000 0.00001 0.00001 -0.58048 D34 2.81040 0.00000 0.00000 0.00001 0.00001 2.81041 D35 -0.99646 0.00000 0.00000 0.00001 0.00001 -0.99645 D36 3.03995 0.00000 0.00000 0.00001 0.00001 3.03996 D37 1.00177 0.00000 0.00000 0.00001 0.00001 1.00179 D38 -3.11066 0.00000 0.00000 0.00001 0.00001 -3.11065 D39 0.92575 0.00000 0.00000 0.00000 0.00000 0.92575 D40 -1.11242 0.00000 0.00000 0.00001 0.00001 -1.11242 D41 1.12733 0.00000 0.00000 0.00001 0.00001 1.12734 D42 -1.11945 0.00000 0.00000 0.00001 0.00001 -1.11944 D43 3.12556 0.00000 0.00000 0.00001 0.00001 3.12557 D44 2.72493 0.00000 0.00000 -0.00001 -0.00001 2.72492 D45 -1.55862 0.00000 0.00000 -0.00001 -0.00001 -1.55863 D46 0.55003 0.00000 0.00000 -0.00001 -0.00001 0.55002 D47 0.96118 0.00000 0.00000 0.00000 0.00000 0.96118 D48 2.96083 0.00000 0.00000 0.00000 0.00000 2.96082 D49 -1.21371 0.00000 0.00000 0.00000 0.00000 -1.21371 D50 -0.83055 0.00000 0.00000 0.00000 0.00000 -0.83055 D51 1.16909 0.00000 0.00000 0.00000 0.00000 1.16909 D52 -3.00545 0.00000 0.00000 0.00000 0.00000 -3.00545 D53 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D54 1.77182 0.00000 0.00000 -0.00003 -0.00003 1.77179 D55 -1.91849 0.00000 0.00000 -0.00002 -0.00002 -1.91851 D56 -1.77178 0.00000 0.00000 0.00000 0.00000 -1.77179 D57 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D58 2.59290 0.00000 0.00000 -0.00002 -0.00002 2.59289 D59 1.91852 0.00000 0.00000 -0.00001 -0.00001 1.91851 D60 -2.59285 0.00000 0.00000 -0.00004 -0.00004 -2.59289 D61 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D62 2.15988 0.00000 0.00000 0.00007 0.00007 2.15994 D63 -2.47332 0.00000 0.00000 0.00005 0.00005 -2.47326 D64 0.18614 0.00000 0.00000 0.00006 0.00006 0.18620 D65 -2.15992 0.00000 0.00000 -0.00002 -0.00002 -2.15994 D66 -0.18618 0.00000 0.00000 -0.00002 -0.00002 -0.18620 D67 2.47327 0.00000 0.00000 -0.00001 -0.00001 2.47326 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 2.16708 0.00000 0.00000 0.00000 0.00000 2.16709 D70 -2.09744 0.00000 0.00000 0.00000 0.00000 -2.09743 D71 -2.16709 0.00000 0.00000 0.00000 0.00000 -2.16709 D72 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D73 2.01866 0.00000 0.00000 0.00001 0.00001 2.01866 D74 2.09743 0.00000 0.00000 0.00000 0.00000 2.09743 D75 -2.01867 0.00000 0.00000 0.00001 0.00001 -2.01867 D76 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D77 -0.29980 0.00000 0.00000 -0.00008 -0.00008 -0.29987 D78 1.78494 0.00000 0.00000 -0.00009 -0.00009 1.78485 D79 -2.37438 0.00000 0.00000 -0.00009 -0.00009 -2.37447 D80 0.29981 0.00000 0.00000 0.00006 0.00006 0.29987 D81 -1.78492 0.00000 0.00000 0.00007 0.00007 -1.78485 D82 2.37441 0.00000 0.00000 0.00006 0.00006 2.37447 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000193 0.001800 YES RMS Displacement 0.000030 0.001200 YES Predicted change in Energy=-2.512094D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3827 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4115 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0871 -DE/DX = 0.0 ! ! R4 R(2,7) 2.3013 -DE/DX = 0.0 ! ! R5 R(2,12) 1.0889 -DE/DX = 0.0 ! ! R6 R(2,16) 1.5147 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3827 -DE/DX = 0.0 ! ! R8 R(3,9) 2.3013 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0889 -DE/DX = 0.0 ! ! R10 R(3,13) 1.5147 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0871 -DE/DX = 0.0 ! ! R12 R(7,8) 1.0814 -DE/DX = 0.0 ! ! R13 R(7,9) 1.3832 -DE/DX = 0.0 ! ! R14 R(7,19) 1.3929 -DE/DX = 0.0 ! ! R15 R(9,10) 1.0814 -DE/DX = 0.0 ! ! R16 R(9,20) 1.3929 -DE/DX = 0.0 ! ! R17 R(13,14) 1.0984 -DE/DX = 0.0 ! ! R18 R(13,15) 1.0987 -DE/DX = 0.0 ! ! R19 R(13,16) 1.5577 -DE/DX = 0.0 ! ! R20 R(16,17) 1.0984 -DE/DX = 0.0 ! ! R21 R(16,18) 1.0987 -DE/DX = 0.0 ! ! R22 R(19,21) 1.4204 -DE/DX = 0.0 ! ! R23 R(20,21) 1.4204 -DE/DX = 0.0 ! ! R24 R(21,22) 1.1045 -DE/DX = 0.0 ! ! R25 R(21,23) 1.0936 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.541 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.1308 -DE/DX = 0.0 ! ! A3 A(4,1,5) 119.7656 -DE/DX = 0.0 ! ! A4 A(1,2,7) 97.3238 -DE/DX = 0.0 ! ! A5 A(1,2,12) 118.9994 -DE/DX = 0.0 ! ! A6 A(1,2,16) 120.6866 -DE/DX = 0.0 ! ! A7 A(7,2,12) 99.4895 -DE/DX = 0.0 ! ! A8 A(7,2,16) 94.155 -DE/DX = 0.0 ! ! A9 A(12,2,16) 115.9398 -DE/DX = 0.0 ! ! A10 A(4,3,9) 97.3241 -DE/DX = 0.0 ! ! A11 A(4,3,11) 118.9994 -DE/DX = 0.0 ! ! A12 A(4,3,13) 120.6865 -DE/DX = 0.0 ! ! A13 A(9,3,11) 99.4888 -DE/DX = 0.0 ! ! A14 A(9,3,13) 94.1557 -DE/DX = 0.0 ! ! A15 A(11,3,13) 115.9399 -DE/DX = 0.0 ! ! A16 A(1,4,3) 118.5408 -DE/DX = 0.0 ! ! A17 A(1,4,6) 119.7655 -DE/DX = 0.0 ! ! A18 A(3,4,6) 120.1309 -DE/DX = 0.0 ! ! A19 A(2,7,8) 88.5312 -DE/DX = 0.0 ! ! A20 A(2,7,9) 107.0507 -DE/DX = 0.0 ! ! A21 A(2,7,19) 102.2904 -DE/DX = 0.0 ! ! A22 A(8,7,9) 127.2638 -DE/DX = 0.0 ! ! A23 A(8,7,19) 116.4571 -DE/DX = 0.0 ! ! A24 A(9,7,19) 108.9548 -DE/DX = 0.0 ! ! A25 A(3,9,7) 107.0516 -DE/DX = 0.0 ! ! A26 A(3,9,10) 88.5316 -DE/DX = 0.0 ! ! A27 A(3,9,20) 102.2891 -DE/DX = 0.0 ! ! A28 A(7,9,10) 127.2632 -DE/DX = 0.0 ! ! A29 A(7,9,20) 108.9549 -DE/DX = 0.0 ! ! A30 A(10,9,20) 116.4574 -DE/DX = 0.0 ! ! A31 A(3,13,14) 110.1527 -DE/DX = 0.0 ! ! A32 A(3,13,15) 108.0634 -DE/DX = 0.0 ! ! A33 A(3,13,16) 112.8229 -DE/DX = 0.0 ! ! A34 A(14,13,15) 105.3253 -DE/DX = 0.0 ! ! A35 A(14,13,16) 110.9691 -DE/DX = 0.0 ! ! A36 A(15,13,16) 109.1862 -DE/DX = 0.0 ! ! A37 A(2,16,13) 112.8229 -DE/DX = 0.0 ! ! A38 A(2,16,17) 110.1526 -DE/DX = 0.0 ! ! A39 A(2,16,18) 108.0635 -DE/DX = 0.0 ! ! A40 A(13,16,17) 110.9691 -DE/DX = 0.0 ! ! A41 A(13,16,18) 109.1862 -DE/DX = 0.0 ! ! A42 A(17,16,18) 105.3253 -DE/DX = 0.0 ! ! A43 A(7,19,21) 105.8472 -DE/DX = 0.0 ! ! A44 A(9,20,21) 105.8467 -DE/DX = 0.0 ! ! A45 A(19,21,20) 107.3 -DE/DX = 0.0 ! ! A46 A(19,21,22) 109.8892 -DE/DX = 0.0 ! ! A47 A(19,21,23) 109.559 -DE/DX = 0.0 ! ! A48 A(20,21,22) 109.8894 -DE/DX = 0.0 ! ! A49 A(20,21,23) 109.5579 -DE/DX = 0.0 ! ! A50 A(22,21,23) 110.5836 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -66.0186 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -171.1653 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) 33.259 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 99.6979 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) -5.4488 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) -161.0245 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0004 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) 165.7698 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -165.7696 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) -0.0001 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) -174.1769 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) 57.092 -DE/DX = 0.0 ! ! D13 D(1,2,7,19) -57.3985 -DE/DX = 0.0 ! ! D14 D(12,2,7,8) -53.0421 -DE/DX = 0.0 ! ! D15 D(12,2,7,9) 178.2268 -DE/DX = 0.0 ! ! D16 D(12,2,7,19) 63.7363 -DE/DX = 0.0 ! ! D17 D(16,2,7,8) 64.1392 -DE/DX = 0.0 ! ! D18 D(16,2,7,9) -64.5919 -DE/DX = 0.0 ! ! D19 D(16,2,7,19) -179.0824 -DE/DX = 0.0 ! ! D20 D(1,2,16,13) -31.5137 -DE/DX = 0.0 ! ! D21 D(1,2,16,17) -156.1261 -DE/DX = 0.0 ! ! D22 D(1,2,16,18) 89.3029 -DE/DX = 0.0 ! ! D23 D(7,2,16,13) 69.5403 -DE/DX = 0.0 ! ! D24 D(7,2,16,17) -55.072 -DE/DX = 0.0 ! ! D25 D(7,2,16,18) -169.6431 -DE/DX = 0.0 ! ! D26 D(12,2,16,13) 172.2 -DE/DX = 0.0 ! ! D27 D(12,2,16,17) 47.5876 -DE/DX = 0.0 ! ! D28 D(12,2,16,18) -66.9835 -DE/DX = 0.0 ! ! D29 D(9,3,4,1) 66.0189 -DE/DX = 0.0 ! ! D30 D(9,3,4,6) -99.6971 -DE/DX = 0.0 ! ! D31 D(11,3,4,1) 171.1649 -DE/DX = 0.0 ! ! D32 D(11,3,4,6) 5.449 -DE/DX = 0.0 ! ! D33 D(13,3,4,1) -33.2597 -DE/DX = 0.0 ! ! D34 D(13,3,4,6) 161.0243 -DE/DX = 0.0 ! ! D35 D(4,3,9,7) -57.093 -DE/DX = 0.0 ! ! D36 D(4,3,9,10) 174.1762 -DE/DX = 0.0 ! ! D37 D(4,3,9,20) 57.3974 -DE/DX = 0.0 ! ! D38 D(11,3,9,7) -178.2277 -DE/DX = 0.0 ! ! D39 D(11,3,9,10) 53.0415 -DE/DX = 0.0 ! ! D40 D(11,3,9,20) -63.7372 -DE/DX = 0.0 ! ! D41 D(13,3,9,7) 64.591 -DE/DX = 0.0 ! ! D42 D(13,3,9,10) -64.1399 -DE/DX = 0.0 ! ! D43 D(13,3,9,20) 179.0814 -DE/DX = 0.0 ! ! D44 D(4,3,13,14) 156.1267 -DE/DX = 0.0 ! ! D45 D(4,3,13,15) -89.3022 -DE/DX = 0.0 ! ! D46 D(4,3,13,16) 31.5142 -DE/DX = 0.0 ! ! D47 D(9,3,13,14) 55.0718 -DE/DX = 0.0 ! ! D48 D(9,3,13,15) 169.6429 -DE/DX = 0.0 ! ! D49 D(9,3,13,16) -69.5407 -DE/DX = 0.0 ! ! D50 D(11,3,13,14) -47.5873 -DE/DX = 0.0 ! ! D51 D(11,3,13,15) 66.9838 -DE/DX = 0.0 ! ! D52 D(11,3,13,16) -172.1998 -DE/DX = 0.0 ! ! D53 D(2,7,9,3) 0.0005 -DE/DX = 0.0 ! ! D54 D(2,7,9,10) 101.5179 -DE/DX = 0.0 ! ! D55 D(2,7,9,20) -109.9213 -DE/DX = 0.0 ! ! D56 D(8,7,9,3) -101.5158 -DE/DX = 0.0 ! ! D57 D(8,7,9,10) 0.0016 -DE/DX = 0.0 ! ! D58 D(8,7,9,20) 148.5624 -DE/DX = 0.0 ! ! D59 D(19,7,9,3) 109.9233 -DE/DX = 0.0 ! ! D60 D(19,7,9,10) -148.5594 -DE/DX = 0.0 ! ! D61 D(19,7,9,20) 0.0015 -DE/DX = 0.0 ! ! D62 D(2,7,19,21) 123.7518 -DE/DX = 0.0 ! ! D63 D(8,7,19,21) -141.7106 -DE/DX = 0.0 ! ! D64 D(9,7,19,21) 10.6651 -DE/DX = 0.0 ! ! D65 D(3,9,20,21) -123.7544 -DE/DX = 0.0 ! ! D66 D(7,9,20,21) -10.6672 -DE/DX = 0.0 ! ! D67 D(10,9,20,21) 141.708 -DE/DX = 0.0 ! ! D68 D(3,13,16,2) -0.0002 -DE/DX = 0.0 ! ! D69 D(3,13,16,17) 124.1647 -DE/DX = 0.0 ! ! D70 D(3,13,16,18) -120.1743 -DE/DX = 0.0 ! ! D71 D(14,13,16,2) -124.1653 -DE/DX = 0.0 ! ! D72 D(14,13,16,17) -0.0004 -DE/DX = 0.0 ! ! D73 D(14,13,16,18) 115.6606 -DE/DX = 0.0 ! ! D74 D(15,13,16,2) 120.1737 -DE/DX = 0.0 ! ! D75 D(15,13,16,17) -115.6614 -DE/DX = 0.0 ! ! D76 D(15,13,16,18) -0.0004 -DE/DX = 0.0 ! ! D77 D(7,19,21,20) -17.1772 -DE/DX = 0.0 ! ! D78 D(7,19,21,22) 102.2693 -DE/DX = 0.0 ! ! D79 D(7,19,21,23) -136.0422 -DE/DX = 0.0 ! ! D80 D(9,20,21,19) 17.178 -DE/DX = 0.0 ! ! D81 D(9,20,21,22) -102.2684 -DE/DX = 0.0 ! ! 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001012|||@ Everything starts as somebody's daydream. -- Larry Niven Job cpu time: 0 days 0 hours 4 minutes 8.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 02 21:54:51 2017.