Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6776. 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 12-Dec-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex2\exo\endo ts.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=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=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-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 -3.74957 -1.37436 -1.69723 C -2.3555 -1.415 -1.73447 C -3.67632 1.0386 -1.59631 C -4.40989 -0.1477 -1.62764 H -4.24674 -2.27686 -1.40876 H -1.95951 -2.38536 -1.51887 H -4.2046 1.9267 -1.31865 H -5.40528 -0.10665 -1.23725 C -1.54896 -0.14981 -2.50229 H -0.9536 -0.1309 -3.39116 H -0.90976 -0.2054 -1.646 C -2.20954 1.07741 -2.43319 H -1.9068 1.64013 -3.29144 H -1.86304 1.56551 -1.54628 C -2.50409 0.76724 0.28878 C -3.70563 -0.91143 1.62942 C -1.75073 -0.55067 0.17691 H -1.8558 1.54812 0.7603 H -3.61141 -0.93685 2.74437 H -4.65352 -1.44457 1.36728 H -0.70775 -0.43829 0.56647 O -2.7108 -1.68628 0.79499 O -3.8318 0.4985 0.94701 Add virtual bond connecting atoms C15 and H14 Dist= 3.97D+00. Add virtual bond connecting atoms C17 and C2 Dist= 4.13D+00. Add virtual bond connecting atoms C17 and H11 Dist= 3.85D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3952 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3948 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.07 calculate D2E/DX2 analytically ! ! R4 R(2,6) 1.07 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.6855 calculate D2E/DX2 analytically ! ! R6 R(2,17) 2.1832 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3951 calculate D2E/DX2 analytically ! ! R8 R(3,7) 1.07 calculate D2E/DX2 analytically ! ! R9 R(3,12) 1.6892 calculate D2E/DX2 analytically ! ! R10 R(4,8) 1.07 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.07 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.07 calculate D2E/DX2 analytically ! ! R13 R(9,12) 1.3954 calculate D2E/DX2 analytically ! ! R14 R(11,17) 2.037 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.07 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.07 calculate D2E/DX2 analytically ! ! R17 R(14,15) 2.1013 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.5222 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.1191 calculate D2E/DX2 analytically ! ! R20 R(15,23) 1.5061 calculate D2E/DX2 analytically ! ! R21 R(16,19) 1.1192 calculate D2E/DX2 analytically ! ! R22 R(16,20) 1.1187 calculate D2E/DX2 analytically ! ! R23 R(16,22) 1.5121 calculate D2E/DX2 analytically ! ! R24 R(16,23) 1.5715 calculate D2E/DX2 analytically ! ! R25 R(17,21) 1.119 calculate D2E/DX2 analytically ! ! R26 R(17,22) 1.6104 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 119.9985 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 116.5456 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 120.5543 calculate D2E/DX2 analytically ! ! A4 A(1,2,6) 113.0066 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 117.9339 calculate D2E/DX2 analytically ! ! A6 A(1,2,17) 103.9988 calculate D2E/DX2 analytically ! ! A7 A(6,2,9) 126.5441 calculate D2E/DX2 analytically ! ! A8 A(6,2,17) 94.5949 calculate D2E/DX2 analytically ! ! A9 A(9,2,17) 88.2293 calculate D2E/DX2 analytically ! ! A10 A(4,3,7) 116.8715 calculate D2E/DX2 analytically ! ! A11 A(4,3,12) 117.7091 calculate D2E/DX2 analytically ! ! A12 A(7,3,12) 122.5618 calculate D2E/DX2 analytically ! ! A13 A(1,4,3) 120.0 calculate D2E/DX2 analytically ! ! A14 A(1,4,8) 119.4945 calculate D2E/DX2 analytically ! ! A15 A(3,4,8) 116.6357 calculate D2E/DX2 analytically ! ! A16 A(2,9,10) 131.145 calculate D2E/DX2 analytically ! ! A17 A(2,9,11) 83.2406 calculate D2E/DX2 analytically ! ! A18 A(2,9,12) 114.2724 calculate D2E/DX2 analytically ! ! A19 A(10,9,11) 109.4712 calculate D2E/DX2 analytically ! ! A20 A(10,9,12) 106.7977 calculate D2E/DX2 analytically ! ! A21 A(11,9,12) 106.7892 calculate D2E/DX2 analytically ! ! A22 A(9,11,17) 118.5767 calculate D2E/DX2 analytically ! ! A23 A(3,12,9) 114.5439 calculate D2E/DX2 analytically ! ! A24 A(3,12,13) 130.9317 calculate D2E/DX2 analytically ! ! A25 A(3,12,14) 83.1666 calculate D2E/DX2 analytically ! ! A26 A(9,12,13) 106.7893 calculate D2E/DX2 analytically ! ! A27 A(9,12,14) 106.7936 calculate D2E/DX2 analytically ! ! A28 A(13,12,14) 109.4712 calculate D2E/DX2 analytically ! ! A29 A(12,14,15) 116.8573 calculate D2E/DX2 analytically ! ! A30 A(14,15,17) 96.5313 calculate D2E/DX2 analytically ! ! A31 A(14,15,18) 85.7645 calculate D2E/DX2 analytically ! ! A32 A(14,15,23) 135.921 calculate D2E/DX2 analytically ! ! A33 A(17,15,18) 110.3901 calculate D2E/DX2 analytically ! ! A34 A(17,15,23) 108.2969 calculate D2E/DX2 analytically ! ! A35 A(18,15,23) 116.8111 calculate D2E/DX2 analytically ! ! A36 A(19,16,20) 107.094 calculate D2E/DX2 analytically ! ! A37 A(19,16,22) 118.8629 calculate D2E/DX2 analytically ! ! A38 A(19,16,23) 117.3698 calculate D2E/DX2 analytically ! ! A39 A(20,16,22) 100.5998 calculate D2E/DX2 analytically ! ! A40 A(20,16,23) 104.9396 calculate D2E/DX2 analytically ! ! A41 A(22,16,23) 105.8404 calculate D2E/DX2 analytically ! ! A42 A(2,17,11) 52.9856 calculate D2E/DX2 analytically ! ! A43 A(2,17,15) 105.6659 calculate D2E/DX2 analytically ! ! A44 A(2,17,21) 127.0668 calculate D2E/DX2 analytically ! ! A45 A(2,17,22) 83.7826 calculate D2E/DX2 analytically ! ! A46 A(11,17,15) 97.0849 calculate D2E/DX2 analytically ! ! A47 A(11,17,21) 84.8203 calculate D2E/DX2 analytically ! ! A48 A(11,17,22) 135.1635 calculate D2E/DX2 analytically ! ! A49 A(15,17,21) 110.411 calculate D2E/DX2 analytically ! ! A50 A(15,17,22) 106.6957 calculate D2E/DX2 analytically ! ! A51 A(21,17,22) 119.5294 calculate D2E/DX2 analytically ! ! A52 A(16,22,17) 104.0443 calculate D2E/DX2 analytically ! ! A53 A(15,23,16) 106.2063 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,6) 164.2648 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,9) -32.5295 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,17) 62.9877 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,6) 3.4303 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,9) 166.636 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,17) -97.8468 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 0.049 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,8) -157.0715 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) 160.1086 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,8) 2.9881 calculate D2E/DX2 analytically ! ! D11 D(1,2,9,10) -113.8869 calculate D2E/DX2 analytically ! ! D12 D(1,2,9,11) 136.1031 calculate D2E/DX2 analytically ! ! D13 D(1,2,9,12) 30.6986 calculate D2E/DX2 analytically ! ! D14 D(6,2,9,10) 46.7815 calculate D2E/DX2 analytically ! ! D15 D(6,2,9,11) -63.2285 calculate D2E/DX2 analytically ! ! D16 D(6,2,9,12) -168.6331 calculate D2E/DX2 analytically ! ! D17 D(17,2,9,10) 141.1889 calculate D2E/DX2 analytically ! ! D18 D(17,2,9,11) 31.1789 calculate D2E/DX2 analytically ! ! D19 D(17,2,9,12) -74.2256 calculate D2E/DX2 analytically ! ! D20 D(1,2,17,11) -138.1474 calculate D2E/DX2 analytically ! ! D21 D(1,2,17,15) -51.0715 calculate D2E/DX2 analytically ! ! D22 D(1,2,17,21) 177.1866 calculate D2E/DX2 analytically ! ! D23 D(1,2,17,22) 54.568 calculate D2E/DX2 analytically ! ! D24 D(6,2,17,11) 106.7566 calculate D2E/DX2 analytically ! ! D25 D(6,2,17,15) -166.1675 calculate D2E/DX2 analytically ! ! D26 D(6,2,17,21) 62.0906 calculate D2E/DX2 analytically ! ! D27 D(6,2,17,22) -60.5279 calculate D2E/DX2 analytically ! ! D28 D(9,2,17,11) -19.7676 calculate D2E/DX2 analytically ! ! D29 D(9,2,17,15) 67.3083 calculate D2E/DX2 analytically ! ! D30 D(9,2,17,21) -64.4336 calculate D2E/DX2 analytically ! ! D31 D(9,2,17,22) 172.9478 calculate D2E/DX2 analytically ! ! D32 D(7,3,4,1) -166.3231 calculate D2E/DX2 analytically ! ! D33 D(7,3,4,8) -8.5692 calculate D2E/DX2 analytically ! ! D34 D(12,3,4,1) 32.2994 calculate D2E/DX2 analytically ! ! D35 D(12,3,4,8) -169.9467 calculate D2E/DX2 analytically ! ! D36 D(4,3,12,9) -30.6012 calculate D2E/DX2 analytically ! ! D37 D(4,3,12,13) 114.1172 calculate D2E/DX2 analytically ! ! D38 D(4,3,12,14) -135.9784 calculate D2E/DX2 analytically ! ! D39 D(7,3,12,9) 169.1525 calculate D2E/DX2 analytically ! ! D40 D(7,3,12,13) -46.1291 calculate D2E/DX2 analytically ! ! D41 D(7,3,12,14) 63.7752 calculate D2E/DX2 analytically ! ! D42 D(2,9,11,17) -39.1624 calculate D2E/DX2 analytically ! ! D43 D(10,9,11,17) -170.5278 calculate D2E/DX2 analytically ! ! D44 D(12,9,11,17) 74.2049 calculate D2E/DX2 analytically ! ! D45 D(2,9,12,3) -0.0019 calculate D2E/DX2 analytically ! ! D46 D(2,9,12,13) -152.8857 calculate D2E/DX2 analytically ! ! D47 D(2,9,12,14) 90.0661 calculate D2E/DX2 analytically ! ! D48 D(10,9,12,3) 152.8796 calculate D2E/DX2 analytically ! ! D49 D(10,9,12,13) -0.0041 calculate D2E/DX2 analytically ! ! D50 D(10,9,12,14) -117.0524 calculate D2E/DX2 analytically ! ! D51 D(11,9,12,3) -90.0701 calculate D2E/DX2 analytically ! ! D52 D(11,9,12,13) 117.0461 calculate D2E/DX2 analytically ! ! D53 D(11,9,12,14) -0.0021 calculate D2E/DX2 analytically ! ! D54 D(9,11,17,2) 37.3262 calculate D2E/DX2 analytically ! ! D55 D(9,11,17,15) -66.978 calculate D2E/DX2 analytically ! ! D56 D(9,11,17,21) -176.9529 calculate D2E/DX2 analytically ! ! D57 D(9,11,17,22) 55.4057 calculate D2E/DX2 analytically ! ! D58 D(3,12,14,15) 42.5522 calculate D2E/DX2 analytically ! ! D59 D(9,12,14,15) -71.0782 calculate D2E/DX2 analytically ! ! D60 D(13,12,14,15) 173.6621 calculate D2E/DX2 analytically ! ! D61 D(12,14,15,17) 66.9533 calculate D2E/DX2 analytically ! ! D62 D(12,14,15,18) 177.0232 calculate D2E/DX2 analytically ! ! D63 D(12,14,15,23) -57.9693 calculate D2E/DX2 analytically ! ! D64 D(14,15,17,2) -54.1406 calculate D2E/DX2 analytically ! ! D65 D(14,15,17,11) -0.6672 calculate D2E/DX2 analytically ! ! D66 D(14,15,17,21) 86.4197 calculate D2E/DX2 analytically ! ! D67 D(14,15,17,22) -142.2314 calculate D2E/DX2 analytically ! ! D68 D(18,15,17,2) -142.0344 calculate D2E/DX2 analytically ! ! D69 D(18,15,17,11) -88.561 calculate D2E/DX2 analytically ! ! D70 D(18,15,17,21) -1.474 calculate D2E/DX2 analytically ! ! D71 D(18,15,17,22) 129.8749 calculate D2E/DX2 analytically ! ! D72 D(23,15,17,2) 88.9354 calculate D2E/DX2 analytically ! ! D73 D(23,15,17,11) 142.4088 calculate D2E/DX2 analytically ! ! D74 D(23,15,17,21) -130.5042 calculate D2E/DX2 analytically ! ! D75 D(23,15,17,22) 0.8446 calculate D2E/DX2 analytically ! ! D76 D(14,15,23,16) 137.8262 calculate D2E/DX2 analytically ! ! D77 D(17,15,23,16) 16.917 calculate D2E/DX2 analytically ! ! D78 D(18,15,23,16) -108.412 calculate D2E/DX2 analytically ! ! D79 D(19,16,22,17) -105.7794 calculate D2E/DX2 analytically ! ! D80 D(20,16,22,17) 137.8222 calculate D2E/DX2 analytically ! ! D81 D(23,16,22,17) 28.8125 calculate D2E/DX2 analytically ! ! D82 D(19,16,23,15) 106.1297 calculate D2E/DX2 analytically ! ! D83 D(20,16,23,15) -135.1391 calculate D2E/DX2 analytically ! ! D84 D(22,16,23,15) -29.2603 calculate D2E/DX2 analytically ! ! D85 D(2,17,22,16) -123.3406 calculate D2E/DX2 analytically ! ! D86 D(11,17,22,16) -137.7746 calculate D2E/DX2 analytically ! ! D87 D(15,17,22,16) -18.8096 calculate D2E/DX2 analytically ! ! D88 D(21,17,22,16) 107.2307 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 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 -3.749573 -1.374362 -1.697227 2 6 0 -2.355503 -1.414998 -1.734465 3 6 0 -3.676323 1.038600 -1.596306 4 6 0 -4.409885 -0.147703 -1.627639 5 1 0 -4.246743 -2.276864 -1.408762 6 1 0 -1.959505 -2.385361 -1.518868 7 1 0 -4.204603 1.926703 -1.318647 8 1 0 -5.405280 -0.106645 -1.237249 9 6 0 -1.548960 -0.149811 -2.502292 10 1 0 -0.953605 -0.130901 -3.391164 11 1 0 -0.909761 -0.205395 -1.646001 12 6 0 -2.209541 1.077411 -2.433190 13 1 0 -1.906804 1.640127 -3.291445 14 1 0 -1.863041 1.565506 -1.546285 15 6 0 -2.504087 0.767236 0.288781 16 6 0 -3.705630 -0.911428 1.629417 17 6 0 -1.750733 -0.550674 0.176910 18 1 0 -1.855796 1.548123 0.760295 19 1 0 -3.611411 -0.936848 2.744368 20 1 0 -4.653523 -1.444568 1.367280 21 1 0 -0.707754 -0.438286 0.566469 22 8 0 -2.710799 -1.686285 0.794995 23 8 0 -3.831801 0.498502 0.947008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395160 0.000000 3 C 2.416183 2.789946 0.000000 4 C 1.394829 2.416182 1.395138 0.000000 5 H 1.070000 2.103731 3.369400 2.146591 0.000000 6 H 2.063558 1.070000 3.831053 3.320137 2.292455 7 H 3.353715 3.841749 1.070000 2.107314 4.204744 8 H 2.135427 3.355615 2.104709 1.070000 2.466065 9 C 2.643927 1.685457 2.599769 2.991641 3.605301 10 H 3.497579 2.521681 3.464454 3.880229 4.402253 11 H 3.071423 1.887097 3.033786 3.500648 3.934808 12 C 2.987396 2.592610 1.689180 2.644112 4.055960 13 H 3.876142 3.458223 2.523198 3.497142 4.935852 14 H 3.496371 3.026769 1.888948 3.070524 4.523799 15 C 3.175202 2.979555 2.236365 2.853392 3.896800 16 C 3.358988 3.659526 3.769451 3.418723 3.374574 17 C 2.861156 2.183152 3.062349 3.238807 3.424055 18 H 4.262244 3.905588 3.021176 3.886055 5.005194 19 H 4.465229 4.676096 4.769493 4.513840 4.409964 20 H 3.195818 3.860387 3.987968 3.272729 2.926533 21 H 3.905537 2.993884 3.958685 4.313273 4.450433 22 O 2.717999 2.568657 3.751741 3.335159 2.750355 23 O 3.241352 3.609881 2.604675 2.716721 3.663945 6 7 8 9 10 6 H 0.000000 7 H 4.865639 0.000000 8 H 4.140678 2.362785 0.000000 9 C 2.476561 3.572864 4.058743 0.000000 10 H 3.098373 4.370131 4.945437 1.070000 0.000000 11 H 2.422886 3.938145 4.515143 1.070000 1.747303 12 C 3.590166 2.437985 3.611787 1.395427 1.988746 13 H 4.398791 3.042029 4.417043 1.988641 2.013721 14 H 3.952139 2.380167 3.929256 1.988695 2.666168 15 C 3.674647 2.611501 3.392544 3.089228 4.092999 16 C 3.890132 4.122504 3.428448 4.722531 5.778330 17 C 2.507054 3.794148 3.943693 2.716528 3.680051 18 H 4.547267 3.159464 4.396279 3.690746 4.568117 19 H 4.796057 5.005985 4.445275 5.692150 6.734853 20 H 4.058654 4.333727 3.023035 5.127210 6.169109 21 H 3.115544 4.623287 5.042829 3.195018 3.977158 22 O 2.531227 4.444391 3.726325 3.818733 4.799050 23 O 4.231159 2.704058 2.759170 4.186806 5.244035 11 12 13 14 15 11 H 0.000000 12 C 1.988640 0.000000 13 H 2.665996 1.070000 0.000000 14 H 2.013648 1.070000 1.747303 0.000000 15 C 2.689102 2.755375 3.733189 2.101343 0.000000 16 C 4.363912 4.764299 5.827614 4.428930 2.461488 17 C 2.037021 3.110272 4.105295 2.731342 1.522152 18 H 3.124111 3.247315 4.053106 2.306657 1.119102 19 H 5.206657 5.729711 6.780672 5.265764 3.187472 20 H 4.962979 5.174649 6.226036 5.033507 3.267310 21 H 2.233846 3.681122 4.543239 3.132666 2.181102 22 O 3.375682 4.279072 5.330142 4.095659 2.513712 23 O 3.969570 3.793759 4.793058 3.351272 1.506090 16 17 18 19 20 16 C 0.000000 17 C 2.462020 0.000000 18 H 3.197913 2.180900 0.000000 19 H 1.119213 3.194228 3.632328 0.000000 20 H 1.118685 3.262241 4.141485 1.800041 0.000000 21 H 3.215740 1.119014 2.302475 3.663746 4.150059 22 O 1.512069 1.610393 3.345688 2.274382 2.039636 23 O 1.571466 2.454520 2.245252 2.310693 2.151134 21 22 23 21 H 0.000000 22 O 2.371058 0.000000 23 O 3.283603 2.460295 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 -0.470015 -0.613528 1.562352 2 6 0 -0.863441 -1.379072 0.464341 3 6 0 -1.017870 1.404311 0.351518 4 6 0 -0.546747 0.778038 1.505743 5 1 0 0.162443 -1.094722 2.278836 6 1 0 -0.517799 -2.390476 0.514284 7 1 0 -0.848945 2.457709 0.269557 8 1 0 0.069090 1.366382 2.153429 9 6 0 -2.116781 -0.793193 -0.498287 10 1 0 -3.105273 -1.164977 -0.670219 11 1 0 -1.476153 -1.099908 -1.298550 12 6 0 -2.194038 0.598948 -0.554763 13 1 0 -3.216793 0.843998 -0.751800 14 1 0 -1.587622 0.909002 -1.380006 15 6 0 0.493104 0.725331 -1.150905 16 6 0 2.489934 0.044472 0.117175 17 6 0 0.529430 -0.795898 -1.112355 18 1 0 0.558110 1.090267 -2.206834 19 1 0 3.507490 0.070291 -0.348176 20 1 0 2.634954 0.064302 1.226243 21 1 0 0.586113 -1.211332 -2.149850 22 8 0 1.650894 -1.204651 -0.031334 23 8 0 1.525722 1.247528 -0.186895 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8152576 1.0722388 1.0091655 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 378.5837907592 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = 0.223283657780 A.U. after 19 cycles NFock= 18 Conv=0.81D-08 -V/T= 1.0060 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.10D-02 Max=1.12D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.22D-03 Max=3.80D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.86D-04 Max=1.22D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.88D-04 Max=2.89D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=4.26D-05 Max=5.51D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=7.44D-06 Max=9.48D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.28D-06 Max=1.70D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=3.66D-07 Max=6.09D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 52 RMS=1.09D-07 Max=1.65D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 17 RMS=2.60D-08 Max=2.91D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=4.58D-09 Max=4.21D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.10153 -1.04758 -1.00203 -0.98782 -0.92958 Alpha occ. eigenvalues -- -0.90480 -0.84559 -0.78264 -0.77992 -0.71961 Alpha occ. eigenvalues -- -0.64002 -0.61760 -0.60215 -0.60112 -0.57297 Alpha occ. eigenvalues -- -0.56170 -0.54510 -0.51346 -0.49873 -0.49564 Alpha occ. eigenvalues -- -0.47622 -0.46747 -0.45380 -0.44738 -0.41997 Alpha occ. eigenvalues -- -0.41465 -0.37835 -0.36689 -0.32158 -0.30995 Alpha virt. eigenvalues -- -0.02637 0.01105 0.05889 0.06678 0.07978 Alpha virt. eigenvalues -- 0.09184 0.10237 0.12140 0.14104 0.15339 Alpha virt. eigenvalues -- 0.17255 0.18065 0.18351 0.18381 0.18814 Alpha virt. eigenvalues -- 0.19247 0.19986 0.20290 0.20977 0.21843 Alpha virt. eigenvalues -- 0.22841 0.23089 0.23097 0.23622 0.23794 Alpha virt. eigenvalues -- 0.25050 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.148981 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.997927 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.010891 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.137633 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.849135 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859448 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.863324 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.849788 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.301300 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.846902 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.852666 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.306929 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.846714 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.853753 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.028542 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.814934 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.036473 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.849415 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.876199 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.875960 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.848554 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.480196 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.464338 Mulliken charges: 1 1 C -0.148981 2 C 0.002073 3 C -0.010891 4 C -0.137633 5 H 0.150865 6 H 0.140552 7 H 0.136676 8 H 0.150212 9 C -0.301300 10 H 0.153098 11 H 0.147334 12 C -0.306929 13 H 0.153286 14 H 0.146247 15 C -0.028542 16 C 0.185066 17 C -0.036473 18 H 0.150585 19 H 0.123801 20 H 0.124040 21 H 0.151446 22 O -0.480196 23 O -0.464338 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.001884 2 C 0.142625 3 C 0.125784 4 C 0.012580 9 C -0.000868 12 C -0.007396 15 C 0.122043 16 C 0.432907 17 C 0.114972 22 O -0.480196 23 O -0.464338 APT charges: 1 1 C -0.148981 2 C 0.002073 3 C -0.010891 4 C -0.137633 5 H 0.150865 6 H 0.140552 7 H 0.136676 8 H 0.150212 9 C -0.301300 10 H 0.153098 11 H 0.147334 12 C -0.306929 13 H 0.153286 14 H 0.146247 15 C -0.028542 16 C 0.185066 17 C -0.036473 18 H 0.150585 19 H 0.123801 20 H 0.124040 21 H 0.151446 22 O -0.480196 23 O -0.464338 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.001884 2 C 0.142625 3 C 0.125784 4 C 0.012580 9 C -0.000868 12 C -0.007396 15 C 0.122043 16 C 0.432907 17 C 0.114972 22 O -0.480196 23 O -0.464338 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0583 Y= 0.0041 Z= -1.6625 Tot= 1.6636 N-N= 3.785837907592D+02 E-N=-6.821455280244D+02 KE=-3.696381150860D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 68.420 -1.872 85.525 -3.837 -0.902 87.975 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 0.002737922 0.018697769 0.008324766 2 6 0.021773850 0.045275740 -0.025515142 3 6 0.048945269 -0.008398993 -0.035156117 4 6 0.018672804 -0.003296226 0.011384260 5 1 -0.010385262 -0.009741322 -0.002507418 6 1 0.020906524 0.000338028 -0.008093124 7 1 0.009789322 0.010975300 -0.004008740 8 1 -0.015320999 -0.001946810 -0.003406528 9 6 0.006697142 -0.130870380 0.043072853 10 1 0.000899003 -0.033004309 -0.016978844 11 1 0.049372887 0.006740184 0.005858287 12 6 -0.103200659 0.072904380 0.055857604 13 1 -0.027627699 0.020270216 -0.013850865 14 1 0.031825088 0.036148645 0.009312927 15 6 -0.025909717 -0.088431042 0.029646035 16 6 -0.000389698 0.003259358 -0.056328418 17 6 -0.097091273 0.010345544 0.031822657 18 1 -0.027692691 0.000242580 -0.019810097 19 1 0.015966587 0.012261154 -0.023063707 20 1 0.005198269 0.010348842 -0.000248012 21 1 -0.019607895 -0.025927554 -0.017763077 22 8 0.027027263 0.097968570 0.015165703 23 8 0.067413961 -0.044159673 0.016284998 ------------------------------------------------------------------- Cartesian Forces: Max 0.130870380 RMS 0.037838191 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.114040905 RMS 0.019198663 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 --- -0.27703 -0.01816 -0.00118 0.00212 0.00315 Eigenvalues --- 0.00761 0.00914 0.01039 0.01236 0.01332 Eigenvalues --- 0.01347 0.01661 0.01755 0.01965 0.02138 Eigenvalues --- 0.02225 0.02323 0.02474 0.02660 0.02990 Eigenvalues --- 0.03351 0.03488 0.04061 0.04272 0.04667 Eigenvalues --- 0.04882 0.05320 0.05412 0.05733 0.05959 Eigenvalues --- 0.06405 0.07123 0.07548 0.07993 0.08444 Eigenvalues --- 0.08948 0.10334 0.10650 0.11843 0.12918 Eigenvalues --- 0.14294 0.14615 0.16146 0.17417 0.19072 Eigenvalues --- 0.20966 0.21844 0.22598 0.22803 0.23304 Eigenvalues --- 0.24283 0.26885 0.26995 0.27061 0.27727 Eigenvalues --- 0.28094 0.28667 0.28800 0.30738 0.43710 Eigenvalues --- 0.49075 0.55337 0.65779 Eigenvectors required to have negative eigenvalues: R6 R18 R7 D38 R2 1 -0.48180 0.24557 0.20948 -0.19708 -0.18477 A25 A29 R1 A32 D58 1 -0.18450 -0.18391 0.15657 0.15598 -0.15286 RFO step: Lambda0=3.978302849D-04 Lambda=-1.63021098D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.355 Iteration 1 RMS(Cart)= 0.03441253 RMS(Int)= 0.00071431 Iteration 2 RMS(Cart)= 0.00077048 RMS(Int)= 0.00028918 Iteration 3 RMS(Cart)= 0.00000055 RMS(Int)= 0.00028918 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63647 0.00699 0.00000 -0.00937 -0.00907 2.62740 R2 2.63584 -0.00090 0.00000 0.00373 0.00409 2.63993 R3 2.02201 0.01237 0.00000 0.00839 0.00839 2.03039 R4 2.02201 0.00580 0.00000 0.00426 0.00426 2.02626 R5 3.18505 -0.06036 0.00000 -0.09442 -0.09486 3.09019 R6 4.12556 -0.02169 0.00000 0.14058 0.13996 4.26552 R7 2.63643 0.00268 0.00000 0.00424 0.00430 2.64073 R8 2.02201 0.00324 0.00000 0.00476 0.00476 2.02676 R9 3.19209 -0.07187 0.00000 -0.07114 -0.07126 3.12082 R10 2.02201 0.01294 0.00000 0.01001 0.01001 2.03201 R11 2.02201 0.01402 0.00000 0.00738 0.00738 2.02939 R12 2.02201 0.01615 0.00000 0.02239 0.02241 2.04441 R13 2.63697 0.11404 0.00000 0.05443 0.05414 2.69112 R14 3.84941 0.00705 0.00000 0.00573 0.00607 3.85548 R15 2.02201 0.01395 0.00000 0.00659 0.00659 2.02860 R16 2.02201 0.01316 0.00000 0.01318 0.01355 2.03555 R17 3.97096 0.00845 0.00000 0.04902 0.04939 4.02035 R18 2.87645 -0.04252 0.00000 -0.04904 -0.04897 2.82748 R19 2.11480 -0.02422 0.00000 -0.01759 -0.01759 2.09721 R20 2.84610 -0.06272 0.00000 -0.03838 -0.03837 2.80773 R21 2.11501 -0.02191 0.00000 -0.01505 -0.01505 2.09996 R22 2.11401 -0.00928 0.00000 -0.00531 -0.00531 2.10870 R23 2.85740 -0.06571 0.00000 -0.04008 -0.04021 2.81719 R24 2.96964 -0.07690 0.00000 -0.07021 -0.07032 2.89932 R25 2.11463 -0.02706 0.00000 -0.02311 -0.02311 2.09152 R26 3.04320 -0.08581 0.00000 -0.12055 -0.12047 2.92274 A1 2.09437 0.00347 0.00000 -0.00726 -0.00709 2.08728 A2 2.03411 0.00310 0.00000 0.01185 0.01173 2.04584 A3 2.10407 -0.00619 0.00000 -0.00583 -0.00589 2.09818 A4 1.97234 0.00866 0.00000 0.01492 0.01471 1.98704 A5 2.05833 -0.00050 0.00000 0.01223 0.01144 2.06977 A6 1.81512 -0.02228 0.00000 -0.03976 -0.03908 1.77604 A7 2.20861 -0.00787 0.00000 -0.01273 -0.01289 2.19573 A8 1.65099 0.00451 0.00000 0.00483 0.00503 1.65602 A9 1.53989 0.01339 0.00000 -0.01468 -0.01526 1.52463 A10 2.03979 0.01340 0.00000 0.00796 0.00777 2.04756 A11 2.05441 0.00145 0.00000 -0.00631 -0.00699 2.04742 A12 2.13911 -0.01610 0.00000 -0.01641 -0.01667 2.12244 A13 2.09440 0.00587 0.00000 0.00241 0.00230 2.09669 A14 2.08557 -0.00493 0.00000 -0.00118 -0.00129 2.08428 A15 2.03568 0.00168 0.00000 0.00485 0.00488 2.04056 A16 2.28891 -0.02085 0.00000 -0.04274 -0.04288 2.24603 A17 1.45282 0.01283 0.00000 0.03598 0.03646 1.48929 A18 1.99443 -0.00739 0.00000 0.01172 0.01163 2.00606 A19 1.91063 -0.00337 0.00000 -0.00520 -0.00459 1.90604 A20 1.86397 0.02401 0.00000 0.02037 0.02044 1.88441 A21 1.86382 -0.00778 0.00000 -0.01889 -0.01944 1.84439 A22 2.06955 -0.02814 0.00000 -0.00431 -0.00416 2.06539 A23 1.99917 -0.00436 0.00000 -0.01033 -0.01082 1.98835 A24 2.28519 -0.02036 0.00000 -0.01955 -0.01910 2.26609 A25 1.45153 0.00322 0.00000 0.00574 0.00585 1.45739 A26 1.86382 0.02216 0.00000 0.02284 0.02263 1.88645 A27 1.86390 -0.00234 0.00000 0.01586 0.01626 1.88016 A28 1.91063 -0.00068 0.00000 -0.01111 -0.01147 1.89916 A29 2.03954 -0.03146 0.00000 -0.07468 -0.07351 1.96603 A30 1.68479 0.02144 0.00000 0.02906 0.02868 1.71346 A31 1.49687 -0.01463 0.00000 -0.05671 -0.05670 1.44017 A32 2.37227 -0.00275 0.00000 0.02117 0.02043 2.39270 A33 1.92667 0.01178 0.00000 0.02730 0.02768 1.95435 A34 1.89014 -0.00496 0.00000 -0.00147 -0.00231 1.88783 A35 2.03874 -0.00528 0.00000 -0.01309 -0.01294 2.02579 A36 1.86914 0.01138 0.00000 0.01504 0.01509 1.88424 A37 2.07455 -0.00808 0.00000 -0.01118 -0.01146 2.06309 A38 2.04849 -0.00996 0.00000 -0.01458 -0.01480 2.03369 A39 1.75580 0.01105 0.00000 0.01645 0.01654 1.77234 A40 1.83154 -0.00086 0.00000 0.00501 0.00506 1.83660 A41 1.84726 0.00090 0.00000 -0.00311 -0.00335 1.84391 A42 0.92477 -0.00313 0.00000 -0.02155 -0.02143 0.90334 A43 1.84422 0.00206 0.00000 -0.02413 -0.02444 1.81978 A44 2.21773 -0.00785 0.00000 0.00016 0.00039 2.21813 A45 1.46228 0.00237 0.00000 0.00007 0.00004 1.46232 A46 1.69445 0.01542 0.00000 -0.00403 -0.00452 1.68993 A47 1.48039 -0.00731 0.00000 0.01723 0.01722 1.49762 A48 2.35905 -0.00413 0.00000 -0.02300 -0.02298 2.33607 A49 1.92704 0.00942 0.00000 0.02151 0.02163 1.94867 A50 1.86219 -0.00379 0.00000 0.00297 0.00293 1.86512 A51 2.08618 -0.00425 0.00000 -0.00685 -0.00697 2.07921 A52 1.81592 0.00894 0.00000 0.01227 0.01239 1.82831 A53 1.85365 0.00446 0.00000 -0.00208 -0.00209 1.85156 D1 2.86696 -0.00369 0.00000 -0.03323 -0.03352 2.83344 D2 -0.56775 -0.00414 0.00000 0.01106 0.01158 -0.55617 D3 1.09934 -0.00100 0.00000 -0.02458 -0.02491 1.07444 D4 0.05987 -0.00365 0.00000 -0.02829 -0.02851 0.03136 D5 2.90835 -0.00410 0.00000 0.01600 0.01660 2.92494 D6 -1.70775 -0.00097 0.00000 -0.01964 -0.01989 -1.72764 D7 0.00086 0.00364 0.00000 0.00732 0.00735 0.00821 D8 -2.74141 -0.00413 0.00000 -0.01093 -0.01075 -2.75217 D9 2.79442 0.00549 0.00000 0.00556 0.00557 2.79999 D10 0.05215 -0.00228 0.00000 -0.01269 -0.01254 0.03961 D11 -1.98770 -0.00375 0.00000 -0.03785 -0.03799 -2.02569 D12 2.37545 -0.00661 0.00000 -0.05456 -0.05432 2.32113 D13 0.53579 -0.00365 0.00000 -0.04950 -0.04949 0.48630 D14 0.81649 -0.00094 0.00000 0.01917 0.01891 0.83540 D15 -1.10355 -0.00379 0.00000 0.00246 0.00259 -1.10096 D16 -2.94320 -0.00083 0.00000 0.00751 0.00741 -2.93579 D17 2.46421 0.01440 0.00000 0.01397 0.01379 2.47801 D18 0.54417 0.01154 0.00000 -0.00275 -0.00253 0.54164 D19 -1.29548 0.01450 0.00000 0.00231 0.00229 -1.29319 D20 -2.41113 -0.01130 0.00000 -0.01397 -0.01425 -2.42538 D21 -0.89137 0.00604 0.00000 -0.00751 -0.00747 -0.89884 D22 3.09249 -0.00371 0.00000 -0.01238 -0.01240 3.08009 D23 0.95239 0.00265 0.00000 -0.00357 -0.00351 0.94888 D24 1.86326 -0.01723 0.00000 -0.02299 -0.02327 1.83998 D25 -2.90017 0.00011 0.00000 -0.01653 -0.01650 -2.91666 D26 1.08369 -0.00964 0.00000 -0.02140 -0.02143 1.06226 D27 -1.05641 -0.00329 0.00000 -0.01259 -0.01253 -1.06894 D28 -0.34501 -0.01046 0.00000 -0.00919 -0.00927 -0.35428 D29 1.17475 0.00688 0.00000 -0.00272 -0.00249 1.17226 D30 -1.12458 -0.00287 0.00000 -0.00759 -0.00742 -1.13200 D31 3.01851 0.00349 0.00000 0.00121 0.00148 3.01998 D32 -2.90289 -0.00464 0.00000 -0.04375 -0.04360 -2.94649 D33 -0.14956 0.00140 0.00000 -0.02733 -0.02729 -0.17685 D34 0.56373 0.00245 0.00000 0.00587 0.00630 0.57003 D35 -2.96613 0.00849 0.00000 0.02230 0.02261 -2.94352 D36 -0.53409 -0.00344 0.00000 -0.04681 -0.04613 -0.58022 D37 1.99172 -0.00040 0.00000 -0.05331 -0.05289 1.93884 D38 -2.37327 -0.00228 0.00000 -0.06676 -0.06643 -2.43971 D39 2.95227 -0.00202 0.00000 0.00086 0.00110 2.95336 D40 -0.80511 0.00103 0.00000 -0.00564 -0.00566 -0.81076 D41 1.11309 -0.00085 0.00000 -0.01909 -0.01921 1.09388 D42 -0.68351 0.00238 0.00000 -0.02056 -0.02058 -0.70410 D43 -2.97627 0.02053 0.00000 0.01285 0.01249 -2.96378 D44 1.29512 -0.00179 0.00000 0.00164 0.00115 1.29627 D45 -0.00003 0.00482 0.00000 0.06420 0.06439 0.06436 D46 -2.66836 0.01508 0.00000 0.08112 0.08156 -2.58680 D47 1.57195 0.00610 0.00000 0.07487 0.07503 1.64698 D48 2.66825 -0.00814 0.00000 0.03353 0.03342 2.70167 D49 -0.00007 0.00212 0.00000 0.05045 0.05058 0.05051 D50 -2.04295 -0.00686 0.00000 0.04420 0.04405 -1.99890 D51 -1.57202 -0.00403 0.00000 0.02825 0.02834 -1.54368 D52 2.04284 0.00623 0.00000 0.04516 0.04551 2.08835 D53 -0.00004 -0.00275 0.00000 0.03891 0.03898 0.03894 D54 0.65147 -0.00972 0.00000 -0.01369 -0.01404 0.63743 D55 -1.16899 -0.00099 0.00000 0.01217 0.01211 -1.15687 D56 -3.08841 -0.00898 0.00000 -0.01145 -0.01160 -3.10001 D57 0.96701 0.00919 0.00000 -0.00620 -0.00614 0.96087 D58 0.74268 0.00469 0.00000 -0.01704 -0.01773 0.72495 D59 -1.24055 0.00836 0.00000 -0.00786 -0.00819 -1.24874 D60 3.03097 -0.01604 0.00000 -0.03755 -0.03768 2.99329 D61 1.16855 0.00907 0.00000 0.02919 0.02953 1.19809 D62 3.08964 0.01875 0.00000 0.05023 0.05013 3.13977 D63 -1.01175 -0.00897 0.00000 -0.02549 -0.02604 -1.03780 D64 -0.94493 -0.00571 0.00000 -0.01006 -0.01005 -0.95498 D65 -0.01165 -0.00511 0.00000 -0.03223 -0.03214 -0.04379 D66 1.50831 -0.00631 0.00000 -0.01297 -0.01302 1.49529 D67 -2.48241 -0.00784 0.00000 -0.00393 -0.00370 -2.48611 D68 -2.47897 0.00090 0.00000 0.03727 0.03722 -2.44174 D69 -1.54568 0.00150 0.00000 0.01510 0.01513 -1.53055 D70 -0.02573 0.00030 0.00000 0.03436 0.03425 0.00853 D71 2.26674 -0.00122 0.00000 0.04341 0.04357 2.31031 D72 1.55222 0.00286 0.00000 0.03542 0.03540 1.58761 D73 2.48550 0.00346 0.00000 0.01325 0.01330 2.49880 D74 -2.27773 0.00225 0.00000 0.03251 0.03242 -2.24530 D75 0.01474 0.00073 0.00000 0.04156 0.04174 0.05648 D76 2.40552 0.02229 0.00000 0.02869 0.02904 2.43456 D77 0.29526 -0.00558 0.00000 -0.04143 -0.04137 0.25389 D78 -1.89215 -0.01329 0.00000 -0.06720 -0.06698 -1.95912 D79 -1.84620 0.01467 0.00000 0.03624 0.03615 -1.81005 D80 2.40545 -0.00336 0.00000 0.01134 0.01135 2.41680 D81 0.50287 -0.00673 0.00000 0.00085 0.00082 0.50369 D82 1.85231 -0.01061 0.00000 -0.00077 -0.00059 1.85172 D83 -2.35862 -0.00265 0.00000 0.01345 0.01350 -2.34512 D84 -0.51069 0.00950 0.00000 0.03228 0.03238 -0.47831 D85 -2.15270 0.00220 0.00000 0.00161 0.00175 -2.15095 D86 -2.40462 -0.01203 0.00000 -0.00012 -0.00015 -2.40477 D87 -0.32829 0.00515 0.00000 -0.02368 -0.02389 -0.35218 D88 1.87153 0.01143 0.00000 0.00359 0.00349 1.87502 Item Value Threshold Converged? Maximum Force 0.114041 0.000450 NO RMS Force 0.019199 0.000300 NO Maximum Displacement 0.131324 0.001800 NO RMS Displacement 0.034545 0.001200 NO Predicted change in Energy=-5.446068D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.741694 -1.376779 -1.714285 2 6 0 -2.353793 -1.426333 -1.780375 3 6 0 -3.633003 1.036765 -1.549070 4 6 0 -4.382921 -0.141554 -1.593306 5 1 0 -4.253169 -2.280775 -1.439326 6 1 0 -1.944175 -2.395213 -1.572499 7 1 0 -4.146571 1.936955 -1.273030 8 1 0 -5.378289 -0.100533 -1.188558 9 6 0 -1.559000 -0.182566 -2.484232 10 1 0 -0.955751 -0.188257 -3.372676 11 1 0 -0.914440 -0.218989 -1.616113 12 6 0 -2.227193 1.073108 -2.414937 13 1 0 -1.976297 1.633172 -3.295706 14 1 0 -1.852213 1.596938 -1.551637 15 6 0 -2.527302 0.748171 0.278666 16 6 0 -3.699710 -0.899512 1.596009 17 6 0 -1.766453 -0.538346 0.209984 18 1 0 -1.919118 1.567570 0.714946 19 1 0 -3.595434 -0.914139 2.702259 20 1 0 -4.638977 -1.440930 1.331770 21 1 0 -0.742706 -0.429497 0.616264 22 8 0 -2.691098 -1.637604 0.783372 23 8 0 -3.831351 0.480428 0.938463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390358 0.000000 3 C 2.421633 2.785091 0.000000 4 C 1.396993 2.408945 1.397415 0.000000 5 H 1.074438 2.110454 3.376791 2.148677 0.000000 6 H 2.070842 1.072253 3.825069 3.320677 2.315660 7 H 3.367412 3.844888 1.072517 2.116279 4.222353 8 H 2.140942 3.354932 2.114105 1.075295 2.466219 9 C 2.604442 1.635258 2.581236 2.961412 3.571114 10 H 3.453162 2.454134 3.463220 3.861844 4.357687 11 H 3.056711 1.885841 2.995328 3.469420 3.928018 12 C 2.964216 2.581841 1.651468 2.607230 4.037936 13 H 3.831099 3.435011 2.480143 3.440880 4.893799 14 H 3.526980 3.073121 1.866818 3.070598 4.562221 15 C 3.156266 2.999705 2.155569 2.781944 3.886467 16 C 3.344786 3.672738 3.693933 3.348583 3.380454 17 C 2.882249 2.257215 3.009859 3.202375 3.455436 18 H 4.229910 3.921610 2.888758 3.784106 4.989834 19 H 4.443117 4.679533 4.677739 4.434964 4.410560 20 H 3.176111 3.861053 3.930673 3.210920 2.921157 21 H 3.914426 3.055023 3.897744 4.268053 4.469455 22 O 2.722145 2.594458 3.671473 3.278571 2.791796 23 O 3.239495 3.634694 2.556692 2.664760 3.668250 6 7 8 9 10 6 H 0.000000 7 H 4.869077 0.000000 8 H 4.148024 2.382356 0.000000 9 C 2.423927 3.557373 4.033915 0.000000 10 H 3.014676 4.371084 4.933245 1.073907 0.000000 11 H 2.407946 3.900317 4.485842 1.081857 1.757318 12 C 3.580370 2.394618 3.579224 1.424079 2.030978 13 H 4.381593 2.982212 4.361118 2.032124 2.089269 14 H 3.993265 2.336089 3.930196 2.030355 2.703100 15 C 3.694281 2.538307 3.316801 3.072049 4.083990 16 C 3.918988 4.059139 3.348106 4.663155 5.720404 17 C 2.580075 3.740509 3.897814 2.725512 3.689885 18 H 4.575661 3.008329 4.286229 3.664342 4.551886 19 H 4.815994 4.922948 4.356488 5.619783 6.663308 20 H 4.075217 4.293897 2.948779 5.062767 6.104683 21 H 3.177775 4.555856 4.985402 3.215648 4.001904 22 O 2.584956 4.373175 3.670435 3.751802 4.731255 23 O 4.258601 2.666746 2.693465 4.161488 5.225145 11 12 13 14 15 11 H 0.000000 12 C 2.007724 0.000000 13 H 2.716445 1.073486 0.000000 14 H 2.044790 1.077169 1.748852 0.000000 15 C 2.669627 2.729679 3.723301 2.127478 0.000000 16 C 4.305643 4.706084 5.771785 4.421898 2.413460 17 C 2.040231 3.114366 4.129089 2.769495 1.496240 18 H 3.104030 3.183641 4.011596 2.267761 1.109794 19 H 5.130234 5.657467 6.714610 5.238317 3.126977 20 H 4.904623 5.116141 6.160640 5.030778 3.218751 21 H 2.248847 3.694551 4.591281 3.168161 2.164638 22 O 3.305527 4.218098 5.277100 4.076550 2.444070 23 O 3.939976 3.764291 4.764266 3.371080 1.485787 16 17 18 19 20 16 C 0.000000 17 C 2.406032 0.000000 18 H 3.167533 2.170984 0.000000 19 H 1.111250 3.114134 3.594207 0.000000 20 H 1.115876 3.213169 4.102338 1.801314 0.000000 21 H 3.150346 1.106784 2.319905 3.567115 4.088505 22 O 1.490790 1.546645 3.297540 2.241284 2.033139 23 O 1.534252 2.415034 2.210989 2.260852 2.120982 21 22 23 21 H 0.000000 22 O 2.298625 0.000000 23 O 3.235971 2.410454 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 -0.510066 -0.714245 1.517794 2 6 0 -0.930296 -1.406103 0.387381 3 6 0 -0.964703 1.378776 0.387806 4 6 0 -0.522749 0.682690 1.516039 5 1 0 0.100245 -1.248576 2.222370 6 1 0 -0.612860 -2.429995 0.362797 7 1 0 -0.786255 2.435993 0.360561 8 1 0 0.110826 1.217525 2.200725 9 6 0 -2.098144 -0.743875 -0.546243 10 1 0 -3.086976 -1.111985 -0.746199 11 1 0 -1.451225 -0.991939 -1.377130 12 6 0 -2.156778 0.678666 -0.515606 13 1 0 -3.180312 0.972991 -0.650234 14 1 0 -1.576995 1.048720 -1.344584 15 6 0 0.515318 0.785948 -1.062908 16 6 0 2.453557 0.000362 0.141614 17 6 0 0.557202 -0.706579 -1.159563 18 1 0 0.563313 1.268287 -2.061251 19 1 0 3.461698 0.043936 -0.323822 20 1 0 2.587717 -0.067511 1.247315 21 1 0 0.636979 -1.045666 -2.210098 22 8 0 1.603227 -1.193704 -0.129684 23 8 0 1.543497 1.215500 -0.080109 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8473202 1.0950844 1.0261980 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 380.8126849381 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex2\exo\endo ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999397 -0.033438 0.003950 0.008461 Ang= -3.98 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = 0.169247933268 A.U. after 17 cycles NFock= 16 Conv=0.85D-08 -V/T= 1.0046 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 0.002793410 0.013704371 0.008833599 2 6 0.012725315 0.037158319 -0.029092845 3 6 0.039359969 -0.009633171 -0.032665105 4 6 0.013148544 -0.002524779 0.010533235 5 1 -0.008640000 -0.007279614 -0.002851984 6 1 0.018829020 0.001092059 -0.006535616 7 1 0.007659398 0.009260985 -0.004022204 8 1 -0.012320615 -0.001598054 -0.003642686 9 6 0.003121085 -0.100748127 0.041191664 10 1 -0.001331700 -0.027419069 -0.013454945 11 1 0.045133759 0.007743266 0.002158763 12 6 -0.080269058 0.053759558 0.052160655 13 1 -0.025958388 0.014488724 -0.010874896 14 1 0.035442799 0.032063708 0.003579361 15 6 -0.021027378 -0.072306689 0.024218629 16 6 -0.006068050 0.001387190 -0.044957472 17 6 -0.082986122 0.010002188 0.030045298 18 1 -0.023840520 0.002655985 -0.018608604 19 1 0.014230542 0.010771118 -0.017686438 20 1 0.003536828 0.007843432 0.000139831 21 1 -0.012904257 -0.023846474 -0.017177192 22 8 0.026480595 0.075553506 0.012509035 23 8 0.052884825 -0.032128431 0.016199915 ------------------------------------------------------------------- Cartesian Forces: Max 0.100748127 RMS 0.030995923 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.084927121 RMS 0.015168582 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 --- -0.27675 -0.01759 -0.00220 0.00213 0.00315 Eigenvalues --- 0.00773 0.00916 0.01045 0.01223 0.01328 Eigenvalues --- 0.01381 0.01661 0.01754 0.01967 0.02148 Eigenvalues --- 0.02226 0.02323 0.02472 0.02681 0.02988 Eigenvalues --- 0.03349 0.03481 0.04062 0.04267 0.04665 Eigenvalues --- 0.04904 0.05344 0.05409 0.05736 0.05951 Eigenvalues --- 0.06405 0.07139 0.07587 0.07991 0.08455 Eigenvalues --- 0.08955 0.10332 0.10649 0.11936 0.12987 Eigenvalues --- 0.14322 0.14621 0.16204 0.17629 0.19068 Eigenvalues --- 0.20962 0.21841 0.22628 0.22817 0.23303 Eigenvalues --- 0.24305 0.26884 0.26993 0.27059 0.27726 Eigenvalues --- 0.28093 0.28674 0.28803 0.31220 0.43719 Eigenvalues --- 0.49070 0.55303 0.65798 Eigenvectors required to have negative eigenvalues: R6 R18 R7 D38 A29 1 -0.47972 0.24522 0.21135 -0.19613 -0.18286 A25 R2 D58 A32 R1 1 -0.18276 -0.18200 -0.16040 0.15729 0.15721 RFO step: Lambda0=2.403555691D-04 Lambda=-1.23912947D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.383 Iteration 1 RMS(Cart)= 0.04339369 RMS(Int)= 0.00144349 Iteration 2 RMS(Cart)= 0.00181383 RMS(Int)= 0.00056822 Iteration 3 RMS(Cart)= 0.00000230 RMS(Int)= 0.00056822 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00056822 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62740 0.00586 0.00000 -0.00891 -0.00898 2.61841 R2 2.63993 -0.00086 0.00000 0.00457 0.00461 2.64454 R3 2.03039 0.00951 0.00000 0.00739 0.00739 2.03779 R4 2.02626 0.00494 0.00000 0.00531 0.00531 2.03158 R5 3.09019 -0.05034 0.00000 -0.09625 -0.09572 2.99447 R6 4.26552 -0.01435 0.00000 0.14347 0.14221 4.40773 R7 2.64073 0.00241 0.00000 0.00465 0.00475 2.64549 R8 2.02676 0.00307 0.00000 0.00540 0.00540 2.03217 R9 3.12082 -0.05867 0.00000 -0.06770 -0.06772 3.05310 R10 2.03201 0.00997 0.00000 0.00886 0.00886 2.04087 R11 2.02939 0.01053 0.00000 0.00666 0.00666 2.03605 R12 2.04441 0.01326 0.00000 0.02256 0.02364 2.06805 R13 2.69112 0.08493 0.00000 0.04804 0.04832 2.73944 R14 3.85548 0.00774 0.00000 0.04185 0.04255 3.89803 R15 2.02860 0.01041 0.00000 0.00638 0.00638 2.03498 R16 2.03555 0.01177 0.00000 0.01507 0.01515 2.05071 R17 4.02035 0.00972 0.00000 0.01884 0.01853 4.03888 R18 2.82748 -0.03235 0.00000 -0.04218 -0.04286 2.78462 R19 2.09721 -0.01842 0.00000 -0.01582 -0.01582 2.08139 R20 2.80773 -0.04684 0.00000 -0.02229 -0.02246 2.78527 R21 2.09996 -0.01641 0.00000 -0.01250 -0.01250 2.08746 R22 2.10870 -0.00682 0.00000 -0.00551 -0.00551 2.10319 R23 2.81719 -0.04779 0.00000 -0.02579 -0.02549 2.79169 R24 2.89932 -0.05894 0.00000 -0.06684 -0.06653 2.83278 R25 2.09152 -0.02059 0.00000 -0.02121 -0.02121 2.07031 R26 2.92274 -0.06843 0.00000 -0.11552 -0.11557 2.80716 A1 2.08728 0.00251 0.00000 -0.00578 -0.00584 2.08144 A2 2.04584 0.00286 0.00000 0.01259 0.01267 2.05851 A3 2.09818 -0.00476 0.00000 -0.00578 -0.00587 2.09230 A4 1.98704 0.00703 0.00000 0.01493 0.01471 2.00175 A5 2.06977 0.00011 0.00000 0.01231 0.01205 2.08182 A6 1.77604 -0.01714 0.00000 -0.02917 -0.02870 1.74734 A7 2.19573 -0.00684 0.00000 -0.01716 -0.01745 2.17828 A8 1.65602 0.00407 0.00000 0.00566 0.00617 1.66219 A9 1.52463 0.00950 0.00000 -0.01762 -0.01856 1.50607 A10 2.04756 0.01024 0.00000 0.00718 0.00678 2.05434 A11 2.04742 0.00172 0.00000 -0.00234 -0.00225 2.04516 A12 2.12244 -0.01335 0.00000 -0.01826 -0.01866 2.10378 A13 2.09669 0.00341 0.00000 -0.00057 -0.00048 2.09621 A14 2.08428 -0.00338 0.00000 -0.00045 -0.00061 2.08367 A15 2.04056 0.00237 0.00000 0.00632 0.00621 2.04677 A16 2.24603 -0.01848 0.00000 -0.04549 -0.04593 2.20010 A17 1.48929 0.01255 0.00000 0.04572 0.04592 1.53521 A18 2.00606 -0.00530 0.00000 0.00694 0.00727 2.01334 A19 1.90604 -0.00305 0.00000 -0.00412 -0.00320 1.90284 A20 1.88441 0.01939 0.00000 0.02375 0.02362 1.90803 A21 1.84439 -0.00603 0.00000 -0.02346 -0.02377 1.82062 A22 2.06539 -0.02429 0.00000 -0.03003 -0.03055 2.03485 A23 1.98835 -0.00296 0.00000 -0.00466 -0.00507 1.98327 A24 2.26609 -0.01769 0.00000 -0.02582 -0.02598 2.24011 A25 1.45739 0.00468 0.00000 0.01523 0.01573 1.47312 A26 1.88645 0.01744 0.00000 0.02116 0.02155 1.90800 A27 1.88016 -0.00087 0.00000 0.01357 0.01312 1.89328 A28 1.89916 -0.00181 0.00000 -0.01506 -0.01526 1.88389 A29 1.96603 -0.02691 0.00000 -0.05786 -0.05832 1.90771 A30 1.71346 0.01577 0.00000 -0.01499 -0.01698 1.69649 A31 1.44017 -0.01374 0.00000 -0.03298 -0.03172 1.40845 A32 2.39270 -0.00047 0.00000 0.05626 0.05764 2.45033 A33 1.95435 0.01176 0.00000 0.03113 0.03111 1.98546 A34 1.88783 -0.00423 0.00000 -0.01383 -0.01365 1.87418 A35 2.02579 -0.00522 0.00000 -0.01863 -0.01837 2.00743 A36 1.88424 0.00973 0.00000 0.01723 0.01732 1.90156 A37 2.06309 -0.00774 0.00000 -0.01898 -0.01913 2.04396 A38 2.03369 -0.00880 0.00000 -0.01227 -0.01246 2.02123 A39 1.77234 0.00982 0.00000 0.01740 0.01727 1.78961 A40 1.83660 0.00019 0.00000 0.00803 0.00786 1.84447 A41 1.84391 0.00027 0.00000 -0.00397 -0.00420 1.83972 A42 0.90334 -0.00208 0.00000 -0.02118 -0.02053 0.88281 A43 1.81978 0.00102 0.00000 -0.03216 -0.03242 1.78736 A44 2.21813 -0.00771 0.00000 -0.00503 -0.00539 2.21274 A45 1.46232 0.00260 0.00000 -0.00839 -0.00709 1.45523 A46 1.68993 0.01180 0.00000 0.03176 0.03105 1.72098 A47 1.49762 -0.00749 0.00000 -0.01153 -0.01174 1.48588 A48 2.33607 -0.00253 0.00000 -0.04705 -0.04757 2.28850 A49 1.94867 0.00884 0.00000 0.03083 0.03099 1.97966 A50 1.86512 -0.00213 0.00000 0.01459 0.01479 1.87991 A51 2.07921 -0.00425 0.00000 -0.00801 -0.00938 2.06984 A52 1.82831 0.00755 0.00000 0.00925 0.00914 1.83745 A53 1.85156 0.00329 0.00000 0.00065 0.00019 1.85175 D1 2.83344 -0.00196 0.00000 -0.02418 -0.02473 2.80871 D2 -0.55617 -0.00178 0.00000 0.01311 0.01345 -0.54271 D3 1.07444 -0.00026 0.00000 -0.02072 -0.02165 1.05279 D4 0.03136 -0.00293 0.00000 -0.02637 -0.02669 0.00467 D5 2.92494 -0.00274 0.00000 0.01091 0.01149 2.93643 D6 -1.72764 -0.00123 0.00000 -0.02292 -0.02361 -1.75125 D7 0.00821 0.00320 0.00000 -0.00579 -0.00593 0.00228 D8 -2.75217 -0.00440 0.00000 -0.02291 -0.02275 -2.77492 D9 2.79999 0.00575 0.00000 0.00007 -0.00030 2.79969 D10 0.03961 -0.00185 0.00000 -0.01705 -0.01711 0.02250 D11 -2.02569 -0.00211 0.00000 0.00146 0.00086 -2.02483 D12 2.32113 -0.00447 0.00000 -0.02099 -0.02072 2.30041 D13 0.48630 -0.00336 0.00000 -0.01640 -0.01649 0.46981 D14 0.83540 0.00041 0.00000 0.04935 0.04878 0.88419 D15 -1.10096 -0.00194 0.00000 0.02690 0.02720 -1.07376 D16 -2.93579 -0.00084 0.00000 0.03149 0.03144 -2.90436 D17 2.47801 0.01224 0.00000 0.04354 0.04336 2.52136 D18 0.54164 0.00988 0.00000 0.02109 0.02177 0.56341 D19 -1.29319 0.01099 0.00000 0.02568 0.02601 -1.26718 D20 -2.42538 -0.00980 0.00000 -0.02766 -0.02854 -2.45391 D21 -0.89884 0.00420 0.00000 0.03341 0.03320 -0.86564 D22 3.08009 -0.00348 0.00000 0.02876 0.02878 3.10886 D23 0.94888 0.00256 0.00000 0.04783 0.04845 0.99734 D24 1.83998 -0.01488 0.00000 -0.03905 -0.03985 1.80013 D25 -2.91666 -0.00089 0.00000 0.02202 0.02188 -2.89478 D26 1.06226 -0.00857 0.00000 0.01737 0.01746 1.07972 D27 -1.06894 -0.00252 0.00000 0.03644 0.03713 -1.03181 D28 -0.35428 -0.00872 0.00000 -0.02059 -0.02102 -0.37529 D29 1.17226 0.00528 0.00000 0.04048 0.04071 1.21298 D30 -1.13200 -0.00240 0.00000 0.03583 0.03629 -1.09570 D31 3.01998 0.00365 0.00000 0.05490 0.05597 3.07595 D32 -2.94649 -0.00546 0.00000 -0.04153 -0.04137 -2.98786 D33 -0.17685 0.00073 0.00000 -0.02622 -0.02631 -0.20316 D34 0.57003 0.00129 0.00000 -0.00091 -0.00043 0.56960 D35 -2.94352 0.00748 0.00000 0.01440 0.01463 -2.92889 D36 -0.58022 -0.00213 0.00000 -0.00555 -0.00554 -0.58576 D37 1.93884 -0.00172 0.00000 -0.01558 -0.01531 1.92352 D38 -2.43971 -0.00314 0.00000 -0.02687 -0.02649 -2.46620 D39 2.95336 -0.00062 0.00000 0.03094 0.03071 2.98407 D40 -0.81076 -0.00021 0.00000 0.02091 0.02093 -0.78983 D41 1.09388 -0.00164 0.00000 0.00962 0.00975 1.10364 D42 -0.70410 0.00137 0.00000 -0.03468 -0.03540 -0.73949 D43 -2.96378 0.01696 0.00000 -0.00262 -0.00347 -2.96725 D44 1.29627 -0.00097 0.00000 -0.01597 -0.01698 1.27929 D45 0.06436 0.00419 0.00000 0.01614 0.01621 0.08057 D46 -2.58680 0.01481 0.00000 0.03880 0.03920 -2.54760 D47 1.64698 0.00817 0.00000 0.03809 0.03838 1.68535 D48 2.70167 -0.00840 0.00000 -0.02174 -0.02212 2.67955 D49 0.05051 0.00222 0.00000 0.00091 0.00087 0.05138 D50 -1.99890 -0.00441 0.00000 0.00020 0.00004 -1.99885 D51 -1.54368 -0.00570 0.00000 -0.02699 -0.02690 -1.57059 D52 2.08835 0.00492 0.00000 -0.00434 -0.00392 2.08443 D53 0.03894 -0.00172 0.00000 -0.00505 -0.00474 0.03420 D54 0.63743 -0.00880 0.00000 -0.00261 -0.00356 0.63387 D55 -1.15687 -0.00100 0.00000 0.06198 0.06237 -1.09450 D56 -3.10001 -0.00878 0.00000 0.03309 0.03336 -3.06665 D57 0.96087 0.00797 0.00000 0.08873 0.08650 1.04738 D58 0.72495 0.00291 0.00000 -0.03725 -0.03633 0.68862 D59 -1.24874 0.00464 0.00000 -0.03708 -0.03619 -1.28493 D60 2.99329 -0.01455 0.00000 -0.06150 -0.06061 2.93269 D61 1.19809 0.00876 0.00000 0.08900 0.08807 1.28615 D62 3.13977 0.01792 0.00000 0.11843 0.11868 -3.02474 D63 -1.03780 -0.00650 0.00000 0.07822 0.07796 -0.95984 D64 -0.95498 -0.00533 0.00000 -0.05337 -0.05275 -1.00773 D65 -0.04379 -0.00482 0.00000 -0.06650 -0.06735 -0.11113 D66 1.49529 -0.00733 0.00000 -0.06317 -0.06355 1.43174 D67 -2.48611 -0.00791 0.00000 -0.03847 -0.03871 -2.52482 D68 -2.44174 0.00208 0.00000 -0.01516 -0.01409 -2.45583 D69 -1.53055 0.00259 0.00000 -0.02829 -0.02868 -1.55924 D70 0.00853 0.00008 0.00000 -0.02496 -0.02489 -0.01636 D71 2.31031 -0.00050 0.00000 -0.00026 -0.00004 2.31027 D72 1.58761 0.00344 0.00000 -0.00318 -0.00228 1.58533 D73 2.49880 0.00395 0.00000 -0.01631 -0.01688 2.48192 D74 -2.24530 0.00144 0.00000 -0.01299 -0.01309 -2.25839 D75 0.05648 0.00087 0.00000 0.01172 0.01176 0.06824 D76 2.43456 0.01736 0.00000 0.00179 0.00087 2.43543 D77 0.25389 -0.00499 0.00000 -0.01372 -0.01336 0.24053 D78 -1.95912 -0.01327 0.00000 -0.02966 -0.02967 -1.98879 D79 -1.81005 0.01312 0.00000 0.03136 0.03120 -1.77885 D80 2.41680 -0.00204 0.00000 0.00722 0.00740 2.42419 D81 0.50369 -0.00597 0.00000 -0.00668 -0.00624 0.49745 D82 1.85172 -0.00941 0.00000 -0.02212 -0.02203 1.82969 D83 -2.34512 -0.00219 0.00000 -0.00176 -0.00188 -2.34701 D84 -0.47831 0.00881 0.00000 0.01897 0.01859 -0.45972 D85 -2.15095 0.00241 0.00000 0.03542 0.03518 -2.11577 D86 -2.40477 -0.01006 0.00000 -0.03117 -0.02883 -2.43360 D87 -0.35218 0.00431 0.00000 -0.00121 -0.00162 -0.35380 D88 1.87502 0.01127 0.00000 0.04922 0.04874 1.92377 Item Value Threshold Converged? Maximum Force 0.084927 0.000450 NO RMS Force 0.015169 0.000300 NO Maximum Displacement 0.243970 0.001800 NO RMS Displacement 0.043419 0.001200 NO Predicted change in Energy=-4.443101D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.750539 -1.362740 -1.721616 2 6 0 -2.369561 -1.432140 -1.810954 3 6 0 -3.586907 1.049134 -1.522709 4 6 0 -4.364546 -0.113770 -1.575056 5 1 0 -4.285083 -2.259252 -1.450753 6 1 0 -1.953998 -2.400935 -1.599994 7 1 0 -4.080327 1.969373 -1.265547 8 1 0 -5.364476 -0.059025 -1.170700 9 6 0 -1.574348 -0.231144 -2.471418 10 1 0 -0.989667 -0.278563 -3.375165 11 1 0 -0.900829 -0.254302 -1.609170 12 6 0 -2.221400 1.063280 -2.386107 13 1 0 -1.996924 1.632877 -3.272000 14 1 0 -1.813109 1.596354 -1.533604 15 6 0 -2.580395 0.740635 0.268338 16 6 0 -3.677583 -0.917348 1.569119 17 6 0 -1.778669 -0.495450 0.241821 18 1 0 -2.048221 1.605650 0.694569 19 1 0 -3.561620 -0.903097 2.667556 20 1 0 -4.583447 -1.509295 1.308944 21 1 0 -0.764781 -0.365536 0.636036 22 8 0 -2.619270 -1.591134 0.789120 23 8 0 -3.864958 0.418508 0.915272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385603 0.000000 3 C 2.425589 2.778801 0.000000 4 C 1.399432 2.402854 1.399932 0.000000 5 H 1.078349 2.117329 3.382018 2.150548 0.000000 6 H 2.078509 1.075064 3.817767 3.323023 2.340151 7 H 3.379310 3.846359 1.075376 2.125102 4.237628 8 H 2.146619 3.356320 2.124072 1.079982 2.466681 9 C 2.564862 1.584603 2.567013 2.932992 3.535967 10 H 3.395891 2.383612 3.455435 3.828492 4.299565 11 H 3.059760 1.893461 2.986878 3.466734 3.936763 12 C 2.943703 2.565126 1.615632 2.576106 4.021554 13 H 3.801655 3.415822 2.434917 3.396473 4.868396 14 H 3.541923 3.091656 1.856321 3.071819 4.580744 15 C 3.123034 3.014772 2.077519 2.703942 3.854939 16 C 3.321541 3.660713 3.665334 3.317150 3.359968 17 C 2.914712 2.332472 2.961255 3.183312 3.501131 18 H 4.188935 3.950832 2.755646 3.670553 4.954132 19 H 4.417216 4.664541 4.622788 4.389474 4.395796 20 H 3.146349 3.826357 3.944226 3.211365 2.875306 21 H 3.932898 3.114598 3.824378 4.232093 4.509254 22 O 2.763282 2.616871 3.640314 3.289060 2.870251 23 O 3.184198 3.618482 2.533526 2.595119 3.597913 6 7 8 9 10 6 H 0.000000 7 H 4.871624 0.000000 8 H 4.159350 2.402589 0.000000 9 C 2.368862 3.546312 4.010805 0.000000 10 H 2.930124 4.365305 4.903755 1.077432 0.000000 11 H 2.391085 3.895127 4.489381 1.094366 1.768395 12 C 3.562340 2.352078 3.551860 1.449651 2.072666 13 H 4.366817 2.911984 4.314905 2.072215 2.163056 14 H 4.000322 2.313282 3.934995 2.067909 2.754036 15 C 3.708437 2.472326 3.234408 3.076158 4.104180 16 C 3.900648 4.065795 3.330004 4.606562 5.663822 17 C 2.655918 3.693933 3.878620 2.733728 3.708389 18 H 4.618076 2.846718 4.153061 3.690778 4.607986 19 H 4.799995 4.897902 4.323766 5.550660 6.596928 20 H 4.021312 4.356864 2.976898 4.997948 6.030824 21 H 3.249142 4.478913 4.951306 3.213990 4.018442 22 O 2.608875 4.362745 3.704646 3.684093 4.660441 23 O 4.234099 2.684686 2.613020 4.139881 5.211627 11 12 13 14 15 11 H 0.000000 12 C 2.020783 0.000000 13 H 2.743697 1.076864 0.000000 14 H 2.064677 1.085187 1.748468 0.000000 15 C 2.708483 2.697973 3.697368 2.137283 0.000000 16 C 4.272179 4.656949 5.724045 4.407023 2.375870 17 C 2.062746 3.087338 4.113921 2.743896 1.473558 18 H 3.175397 3.132846 3.966994 2.240563 1.101423 19 H 5.078497 5.585906 6.645131 5.191753 3.069350 20 H 4.863341 5.084370 6.127675 5.039833 3.187047 21 H 2.252073 3.646451 4.559010 3.107305 2.157607 22 O 3.239128 4.157677 5.222476 4.025546 2.389533 23 O 3.951145 3.743811 4.743152 3.405056 1.473904 16 17 18 19 20 16 C 0.000000 17 C 2.354909 0.000000 18 H 3.128127 2.166163 0.000000 19 H 1.104634 3.037974 3.532261 0.000000 20 H 1.112961 3.167557 4.062969 1.804836 0.000000 21 H 3.107982 1.095560 2.352917 3.498336 4.042673 22 O 1.477299 1.485486 3.248763 2.211321 2.033447 23 O 1.499044 2.375175 2.181410 2.215661 2.094667 21 22 23 21 H 0.000000 22 O 2.228150 0.000000 23 O 3.209952 2.367765 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 -0.533602 -0.669756 1.531087 2 6 0 -0.963631 -1.393789 0.430748 3 6 0 -0.952089 1.382245 0.307306 4 6 0 -0.526089 0.728300 1.469497 5 1 0 0.069182 -1.178347 2.266495 6 1 0 -0.649530 -2.421876 0.418957 7 1 0 -0.796097 2.444455 0.245582 8 1 0 0.102300 1.285294 2.148649 9 6 0 -2.070587 -0.775264 -0.519537 10 1 0 -3.059295 -1.171035 -0.682884 11 1 0 -1.434607 -1.042211 -1.369188 12 6 0 -2.122340 0.673105 -0.551705 13 1 0 -3.143485 0.990379 -0.679125 14 1 0 -1.555416 1.018522 -1.410143 15 6 0 0.532654 0.785997 -1.017878 16 6 0 2.424916 -0.035184 0.161007 17 6 0 0.585267 -0.679719 -1.160303 18 1 0 0.590582 1.327234 -1.975395 19 1 0 3.419720 0.015386 -0.316511 20 1 0 2.556981 -0.145709 1.260564 21 1 0 0.657977 -1.013860 -2.201126 22 8 0 1.573641 -1.194036 -0.177825 23 8 0 1.550697 1.168556 -0.023076 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8759258 1.1142589 1.0411944 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.7878811696 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex2\exo\endo ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999968 0.005934 0.004270 0.003316 Ang= 0.92 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = 0.125976660230 A.U. after 17 cycles NFock= 16 Conv=0.59D-08 -V/T= 1.0034 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 0.001526993 0.009488756 0.009162631 2 6 0.004565883 0.026247529 -0.028670241 3 6 0.029342160 -0.010361885 -0.026621966 4 6 0.007623509 -0.002446047 0.009327593 5 1 -0.007002126 -0.005204724 -0.003123154 6 1 0.016316350 0.000960465 -0.005222863 7 1 0.005504281 0.007706681 -0.003985946 8 1 -0.009601134 -0.001200034 -0.003959037 9 6 0.003913916 -0.072366467 0.037159453 10 1 -0.003367850 -0.021584710 -0.010672003 11 1 0.040448127 0.006423123 -0.002099223 12 6 -0.059852867 0.041295577 0.046500072 13 1 -0.023311413 0.010246521 -0.008683894 14 1 0.037873886 0.027044220 -0.000948454 15 6 -0.016018703 -0.055393367 0.018641382 16 6 -0.010697772 -0.003161069 -0.033434715 17 6 -0.064087322 0.010367993 0.025327345 18 1 -0.019429863 0.003976876 -0.017275364 19 1 0.011987179 0.009374962 -0.012836145 20 1 0.002103957 0.005685655 0.000262048 21 1 -0.006407836 -0.021239234 -0.015978019 22 8 0.019157909 0.051483502 0.011155433 23 8 0.039412735 -0.017344322 0.015975068 ------------------------------------------------------------------- Cartesian Forces: Max 0.072366467 RMS 0.024159081 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.062442133 RMS 0.011267182 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 --- -0.27618 -0.01827 -0.00367 0.00214 0.00315 Eigenvalues --- 0.00749 0.00918 0.01055 0.01183 0.01321 Eigenvalues --- 0.01440 0.01662 0.01751 0.01973 0.02161 Eigenvalues --- 0.02227 0.02322 0.02470 0.02737 0.02985 Eigenvalues --- 0.03345 0.03462 0.04038 0.04259 0.04663 Eigenvalues --- 0.04957 0.05394 0.05447 0.05748 0.05932 Eigenvalues --- 0.06403 0.07159 0.07683 0.07983 0.08499 Eigenvalues --- 0.08977 0.10327 0.10649 0.12059 0.13145 Eigenvalues --- 0.14383 0.14636 0.16302 0.18172 0.19060 Eigenvalues --- 0.20955 0.21829 0.22661 0.22849 0.23305 Eigenvalues --- 0.24339 0.26883 0.26990 0.27055 0.27725 Eigenvalues --- 0.28090 0.28681 0.28806 0.32095 0.43760 Eigenvalues --- 0.49062 0.55247 0.65880 Eigenvectors required to have negative eigenvalues: R6 R18 R7 D38 A29 1 -0.47445 0.24294 0.21022 -0.19283 -0.18675 A25 R2 A32 D58 R1 1 -0.18299 -0.18191 0.16442 -0.16179 0.15772 RFO step: Lambda0=2.314250282D-04 Lambda=-8.73279946D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.431 Iteration 1 RMS(Cart)= 0.04396550 RMS(Int)= 0.00187346 Iteration 2 RMS(Cart)= 0.00234136 RMS(Int)= 0.00081027 Iteration 3 RMS(Cart)= 0.00000378 RMS(Int)= 0.00081027 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00081027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61841 0.00610 0.00000 -0.00944 -0.00966 2.60875 R2 2.64454 -0.00059 0.00000 0.00659 0.00657 2.65111 R3 2.03779 0.00701 0.00000 0.00703 0.00703 2.04481 R4 2.03158 0.00442 0.00000 0.00675 0.00675 2.03833 R5 2.99447 -0.03666 0.00000 -0.06581 -0.06460 2.92986 R6 4.40773 -0.00895 0.00000 0.13938 0.13776 4.54549 R7 2.64549 0.00329 0.00000 0.00390 0.00410 2.64959 R8 2.03217 0.00312 0.00000 0.00781 0.00781 2.03998 R9 3.05310 -0.04338 0.00000 -0.06301 -0.06300 2.99010 R10 2.04087 0.00735 0.00000 0.00791 0.00791 2.04878 R11 2.03605 0.00807 0.00000 0.00773 0.00773 2.04378 R12 2.06805 0.01094 0.00000 0.02034 0.02153 2.08958 R13 2.73944 0.06244 0.00000 0.04751 0.04800 2.78744 R14 3.89803 0.00929 0.00000 0.06228 0.06285 3.96088 R15 2.03498 0.00770 0.00000 0.00750 0.00750 2.04248 R16 2.05071 0.00979 0.00000 0.01878 0.01924 2.06994 R17 4.03888 0.01023 0.00000 0.05078 0.05022 4.08910 R18 2.78462 -0.02069 0.00000 -0.03907 -0.03996 2.74467 R19 2.08139 -0.01295 0.00000 -0.01334 -0.01334 2.06805 R20 2.78527 -0.03148 0.00000 -0.01683 -0.01708 2.76820 R21 2.08746 -0.01138 0.00000 -0.00956 -0.00956 2.07790 R22 2.10319 -0.00480 0.00000 -0.00721 -0.00721 2.09598 R23 2.79169 -0.03159 0.00000 -0.02180 -0.02136 2.77033 R24 2.83278 -0.03988 0.00000 -0.03747 -0.03703 2.79575 R25 2.07031 -0.01420 0.00000 -0.01868 -0.01868 2.05163 R26 2.80716 -0.04606 0.00000 -0.05317 -0.05325 2.75391 A1 2.08144 0.00193 0.00000 -0.00363 -0.00389 2.07756 A2 2.05851 0.00256 0.00000 0.01369 0.01387 2.07238 A3 2.09230 -0.00369 0.00000 -0.00593 -0.00607 2.08623 A4 2.00175 0.00547 0.00000 0.01865 0.01848 2.02023 A5 2.08182 0.00065 0.00000 0.01383 0.01364 2.09547 A6 1.74734 -0.01230 0.00000 -0.02249 -0.02225 1.72510 A7 2.17828 -0.00587 0.00000 -0.02431 -0.02468 2.15360 A8 1.66219 0.00371 0.00000 0.01017 0.01083 1.67302 A9 1.50607 0.00587 0.00000 -0.02721 -0.02829 1.47778 A10 2.05434 0.00711 0.00000 0.00434 0.00380 2.05814 A11 2.04516 0.00232 0.00000 0.00542 0.00579 2.05095 A12 2.10378 -0.01085 0.00000 -0.02537 -0.02596 2.07782 A13 2.09621 0.00173 0.00000 -0.00237 -0.00226 2.09395 A14 2.08367 -0.00221 0.00000 -0.00038 -0.00064 2.08303 A15 2.04677 0.00255 0.00000 0.00950 0.00930 2.05607 A16 2.20010 -0.01543 0.00000 -0.05146 -0.05202 2.14808 A17 1.53521 0.01139 0.00000 0.05292 0.05309 1.58830 A18 2.01334 -0.00410 0.00000 0.00033 0.00062 2.01395 A19 1.90284 -0.00254 0.00000 -0.00429 -0.00320 1.89964 A20 1.90803 0.01489 0.00000 0.02733 0.02690 1.93493 A21 1.82062 -0.00369 0.00000 -0.01505 -0.01541 1.80521 A22 2.03485 -0.02029 0.00000 -0.04541 -0.04623 1.98862 A23 1.98327 -0.00212 0.00000 -0.00194 -0.00271 1.98056 A24 2.24011 -0.01509 0.00000 -0.04283 -0.04326 2.19685 A25 1.47312 0.00677 0.00000 0.04375 0.04464 1.51776 A26 1.90800 0.01340 0.00000 0.02232 0.02265 1.93065 A27 1.89328 -0.00075 0.00000 0.00784 0.00690 1.90018 A28 1.88389 -0.00248 0.00000 -0.01810 -0.01778 1.86612 A29 1.90771 -0.02258 0.00000 -0.07859 -0.07971 1.82800 A30 1.69649 0.01034 0.00000 -0.03167 -0.03423 1.66226 A31 1.40845 -0.01203 0.00000 -0.03625 -0.03357 1.37488 A32 2.45033 0.00254 0.00000 0.07000 0.07155 2.52188 A33 1.98546 0.01104 0.00000 0.04052 0.04030 2.02576 A34 1.87418 -0.00382 0.00000 -0.00883 -0.00830 1.86588 A35 2.00743 -0.00451 0.00000 -0.02346 -0.02326 1.98417 A36 1.90156 0.00814 0.00000 0.02468 0.02483 1.92639 A37 2.04396 -0.00724 0.00000 -0.02390 -0.02421 2.01975 A38 2.02123 -0.00776 0.00000 -0.02237 -0.02264 1.99859 A39 1.78961 0.00812 0.00000 0.02254 0.02234 1.81196 A40 1.84447 0.00124 0.00000 0.00858 0.00828 1.85275 A41 1.83972 0.00004 0.00000 -0.00146 -0.00180 1.83792 A42 0.88281 -0.00060 0.00000 -0.01225 -0.01159 0.87123 A43 1.78736 0.00070 0.00000 -0.03088 -0.03186 1.75550 A44 2.21274 -0.00730 0.00000 -0.01574 -0.01613 2.19660 A45 1.45523 0.00213 0.00000 -0.01318 -0.01116 1.44407 A46 1.72098 0.00889 0.00000 0.04144 0.04051 1.76149 A47 1.48588 -0.00772 0.00000 -0.02727 -0.02784 1.45804 A48 2.28850 -0.00175 0.00000 -0.05134 -0.05185 2.23665 A49 1.97966 0.00786 0.00000 0.04473 0.04527 2.02493 A50 1.87991 -0.00095 0.00000 0.01239 0.01236 1.89227 A51 2.06984 -0.00388 0.00000 -0.01125 -0.01340 2.05644 A52 1.83745 0.00548 0.00000 0.00220 0.00201 1.83946 A53 1.85175 0.00331 0.00000 0.00515 0.00453 1.85628 D1 2.80871 -0.00061 0.00000 -0.01476 -0.01567 2.79303 D2 -0.54271 -0.00010 0.00000 0.02168 0.02190 -0.52082 D3 1.05279 -0.00011 0.00000 -0.02001 -0.02139 1.03140 D4 0.00467 -0.00242 0.00000 -0.02685 -0.02735 -0.02269 D5 2.93643 -0.00191 0.00000 0.00960 0.01022 2.94665 D6 -1.75125 -0.00192 0.00000 -0.03209 -0.03307 -1.78432 D7 0.00228 0.00222 0.00000 -0.01183 -0.01205 -0.00977 D8 -2.77492 -0.00472 0.00000 -0.03472 -0.03441 -2.80933 D9 2.79969 0.00531 0.00000 0.00433 0.00363 2.80333 D10 0.02250 -0.00163 0.00000 -0.01856 -0.01873 0.00376 D11 -2.02483 -0.00080 0.00000 0.01470 0.01369 -2.01114 D12 2.30041 -0.00239 0.00000 -0.00742 -0.00726 2.29315 D13 0.46981 -0.00341 0.00000 -0.01619 -0.01614 0.45367 D14 0.88419 0.00133 0.00000 0.06127 0.06028 0.94447 D15 -1.07376 -0.00026 0.00000 0.03915 0.03934 -1.03442 D16 -2.90436 -0.00128 0.00000 0.03038 0.03046 -2.87390 D17 2.52136 0.01002 0.00000 0.05527 0.05521 2.57657 D18 0.56341 0.00843 0.00000 0.03316 0.03426 0.59768 D19 -1.26718 0.00741 0.00000 0.02438 0.02538 -1.24180 D20 -2.45391 -0.00810 0.00000 -0.03188 -0.03271 -2.48662 D21 -0.86564 0.00286 0.00000 0.04518 0.04475 -0.82089 D22 3.10886 -0.00332 0.00000 0.02703 0.02713 3.13600 D23 0.99734 0.00226 0.00000 0.05702 0.05750 1.05484 D24 1.80013 -0.01232 0.00000 -0.04935 -0.05004 1.75009 D25 -2.89478 -0.00136 0.00000 0.02771 0.02741 -2.86737 D26 1.07972 -0.00754 0.00000 0.00955 0.00980 1.08952 D27 -1.03181 -0.00196 0.00000 0.03954 0.04017 -0.99164 D28 -0.37529 -0.00676 0.00000 -0.02297 -0.02310 -0.39840 D29 1.21298 0.00420 0.00000 0.05409 0.05435 1.26733 D30 -1.09570 -0.00198 0.00000 0.03594 0.03674 -1.05897 D31 3.07595 0.00360 0.00000 0.06593 0.06710 -3.14013 D32 -2.98786 -0.00565 0.00000 -0.04616 -0.04585 -3.03371 D33 -0.20316 0.00017 0.00000 -0.02569 -0.02580 -0.22896 D34 0.56960 0.00052 0.00000 -0.00152 -0.00078 0.56882 D35 -2.92889 0.00634 0.00000 0.01896 0.01927 -2.90962 D36 -0.58576 -0.00122 0.00000 0.00431 0.00408 -0.58168 D37 1.92352 -0.00303 0.00000 -0.02781 -0.02710 1.89643 D38 -2.46620 -0.00323 0.00000 -0.02291 -0.02268 -2.48888 D39 2.98407 0.00053 0.00000 0.04258 0.04211 3.02619 D40 -0.78983 -0.00127 0.00000 0.01047 0.01094 -0.77889 D41 1.10364 -0.00147 0.00000 0.01537 0.01535 1.11898 D42 -0.73949 0.00077 0.00000 -0.03980 -0.04083 -0.78032 D43 -2.96725 0.01336 0.00000 -0.00483 -0.00593 -2.97318 D44 1.27929 -0.00075 0.00000 -0.02664 -0.02753 1.25176 D45 0.08057 0.00329 0.00000 0.00652 0.00645 0.08703 D46 -2.54760 0.01406 0.00000 0.05475 0.05544 -2.49216 D47 1.68535 0.00997 0.00000 0.05950 0.05997 1.74533 D48 2.67955 -0.00871 0.00000 -0.04651 -0.04727 2.63228 D49 0.05138 0.00206 0.00000 0.00173 0.00171 0.05309 D50 -1.99885 -0.00203 0.00000 0.00647 0.00625 -1.99260 D51 -1.57059 -0.00672 0.00000 -0.04671 -0.04685 -1.61743 D52 2.08443 0.00405 0.00000 0.00153 0.00214 2.08656 D53 0.03420 -0.00003 0.00000 0.00627 0.00667 0.04087 D54 0.63387 -0.00746 0.00000 0.00147 0.00037 0.63425 D55 -1.09450 -0.00117 0.00000 0.07522 0.07585 -1.01865 D56 -3.06665 -0.00788 0.00000 0.03463 0.03517 -3.03149 D57 1.04738 0.00618 0.00000 0.10305 0.10019 1.14756 D58 0.68862 0.00136 0.00000 -0.04381 -0.04208 0.64654 D59 -1.28493 0.00145 0.00000 -0.05611 -0.05464 -1.33957 D60 2.93269 -0.01269 0.00000 -0.07690 -0.07538 2.85731 D61 1.28615 0.00756 0.00000 0.10375 0.10203 1.38818 D62 -3.02474 0.01667 0.00000 0.14638 0.14688 -2.87786 D63 -0.95984 -0.00499 0.00000 0.09399 0.09389 -0.86595 D64 -1.00773 -0.00554 0.00000 -0.06849 -0.06720 -1.07493 D65 -0.11113 -0.00472 0.00000 -0.07494 -0.07591 -0.18705 D66 1.43174 -0.00829 0.00000 -0.08088 -0.08128 1.35046 D67 -2.52482 -0.00784 0.00000 -0.04741 -0.04755 -2.57236 D68 -2.45583 0.00240 0.00000 -0.01821 -0.01627 -2.47210 D69 -1.55924 0.00323 0.00000 -0.02465 -0.02498 -1.58422 D70 -0.01636 -0.00034 0.00000 -0.03059 -0.03035 -0.04671 D71 2.31027 0.00011 0.00000 0.00288 0.00338 2.31365 D72 1.58533 0.00320 0.00000 -0.01033 -0.00879 1.57653 D73 2.48192 0.00403 0.00000 -0.01677 -0.01750 2.46442 D74 -2.25839 0.00046 0.00000 -0.02272 -0.02287 -2.28126 D75 0.06824 0.00091 0.00000 0.01076 0.01086 0.07910 D76 2.43543 0.01292 0.00000 -0.00818 -0.00954 2.42589 D77 0.24053 -0.00451 0.00000 -0.01731 -0.01697 0.22356 D78 -1.98879 -0.01268 0.00000 -0.04643 -0.04625 -2.03505 D79 -1.77885 0.01079 0.00000 0.03668 0.03650 -1.74235 D80 2.42419 -0.00121 0.00000 0.00282 0.00314 2.42734 D81 0.49745 -0.00564 0.00000 -0.01454 -0.01386 0.48359 D82 1.82969 -0.00835 0.00000 -0.03038 -0.03013 1.79956 D83 -2.34701 -0.00188 0.00000 -0.00653 -0.00671 -2.35372 D84 -0.45972 0.00760 0.00000 0.02113 0.02059 -0.43913 D85 -2.11577 0.00221 0.00000 0.03916 0.03930 -2.07647 D86 -2.43360 -0.00778 0.00000 -0.03419 -0.03133 -2.46493 D87 -0.35380 0.00364 0.00000 0.00200 0.00143 -0.35237 D88 1.92377 0.01061 0.00000 0.06883 0.06810 1.99187 Item Value Threshold Converged? Maximum Force 0.062442 0.000450 NO RMS Force 0.011267 0.000300 NO Maximum Displacement 0.269583 0.001800 NO RMS Displacement 0.044240 0.001200 NO Predicted change in Energy=-3.517099D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.763818 -1.349219 -1.726762 2 6 0 -2.390647 -1.440608 -1.835417 3 6 0 -3.544543 1.059299 -1.501994 4 6 0 -4.351376 -0.085721 -1.563967 5 1 0 -4.325133 -2.236284 -1.464248 6 1 0 -1.967320 -2.409943 -1.624127 7 1 0 -4.020344 2.001285 -1.274794 8 1 0 -5.360278 -0.015199 -1.173371 9 6 0 -1.581234 -0.272847 -2.455886 10 1 0 -1.027096 -0.364370 -3.380141 11 1 0 -0.869704 -0.290706 -1.609652 12 6 0 -2.207819 1.058193 -2.348643 13 1 0 -2.023088 1.638861 -3.241336 14 1 0 -1.748131 1.600072 -1.515048 15 6 0 -2.633916 0.734540 0.259360 16 6 0 -3.657663 -0.947917 1.554180 17 6 0 -1.786204 -0.444781 0.269053 18 1 0 -2.190878 1.648602 0.666599 19 1 0 -3.523307 -0.893361 2.644151 20 1 0 -4.531756 -1.583262 1.304179 21 1 0 -0.775143 -0.301549 0.637746 22 8 0 -2.554823 -1.559946 0.806984 23 8 0 -3.896438 0.356939 0.899118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380492 0.000000 3 C 2.428901 2.773479 0.000000 4 C 1.402909 2.398721 1.402103 0.000000 5 H 1.082068 2.124407 3.386977 2.153033 0.000000 6 H 2.088798 1.078638 3.812898 3.330068 2.369599 7 H 3.390569 3.849265 1.079511 2.132791 4.252738 8 H 2.152797 3.359882 2.135283 1.084168 2.467662 9 C 2.540447 1.550418 2.557167 2.916200 3.516732 10 H 3.345630 2.324593 3.448450 3.798285 4.248736 11 H 3.083839 1.920029 2.998145 3.488001 3.968174 12 C 2.933173 2.557505 1.582292 2.553252 4.014817 13 H 3.775275 3.405119 2.382442 3.347936 4.845018 14 H 3.578566 3.124291 1.876087 3.101802 4.621812 15 C 3.092476 3.029610 2.009247 2.635720 3.828424 16 C 3.307098 3.652047 3.658130 3.308695 3.349077 17 C 2.951651 2.405372 2.913867 3.173168 3.558085 18 H 4.145992 3.980353 2.623448 3.556832 4.918119 19 H 4.401197 4.652841 4.582996 4.364200 4.396056 20 H 3.135460 3.802862 3.978985 3.240591 2.851897 21 H 3.952302 3.166045 3.754992 4.205183 4.556753 22 O 2.815306 2.650185 3.629239 3.319993 2.958028 23 O 3.134296 3.602259 2.526357 2.543562 3.534698 6 7 8 9 10 6 H 0.000000 7 H 4.878102 0.000000 8 H 4.177337 2.423204 0.000000 9 C 2.325524 3.537784 3.999049 0.000000 10 H 2.855167 4.357562 4.875266 1.081524 0.000000 11 H 2.386658 3.910485 4.520122 1.105761 1.778997 12 C 3.551159 2.308207 3.531491 1.475052 2.117022 13 H 4.360194 2.826247 4.260191 2.113480 2.241473 14 H 4.017482 2.319837 3.971580 2.102584 2.803123 15 C 3.725539 2.424965 3.169838 3.081481 4.127401 16 C 3.885411 4.102734 3.347894 4.565951 5.622094 17 C 2.734738 3.654872 3.878032 2.738041 3.728180 18 H 4.665747 2.690787 4.024775 3.716658 4.667178 19 H 4.789500 4.897362 4.326559 5.492455 6.542400 20 H 3.979285 4.445405 3.046888 4.955891 5.975884 21 H 3.314012 4.414995 4.938178 3.197056 4.026269 22 O 2.641582 4.377662 3.765452 3.640168 4.614691 23 O 4.212351 2.728575 2.564474 4.124664 5.202449 11 12 13 14 15 11 H 0.000000 12 C 2.038674 0.000000 13 H 2.777754 1.080834 0.000000 14 H 2.087014 1.095366 1.748479 0.000000 15 C 2.767089 2.662328 3.666849 2.163858 0.000000 16 C 4.267843 4.621532 5.688606 4.422525 2.356964 17 C 2.096007 3.047790 4.089072 2.714017 1.452415 18 H 3.269211 3.072549 3.911548 2.226648 1.094366 19 H 5.049718 5.519698 6.580408 5.164048 3.021309 20 H 4.855074 5.071595 6.110417 5.082344 3.172640 21 H 2.249413 3.580500 4.513296 3.032720 2.161410 22 O 3.207917 4.114979 5.186908 4.003536 2.360257 23 O 3.984281 3.727083 4.721878 3.462485 1.464867 16 17 18 19 20 16 C 0.000000 17 C 2.325308 0.000000 18 H 3.111458 2.168884 0.000000 19 H 1.099575 2.976549 3.485349 0.000000 20 H 1.109144 3.147329 4.041183 1.813411 0.000000 21 H 3.092987 1.085677 2.410027 3.453738 4.024805 22 O 1.465994 1.457305 3.232174 2.181164 2.038629 23 O 1.479450 2.343678 2.152067 2.178903 2.081366 21 22 23 21 H 0.000000 22 O 2.186198 0.000000 23 O 3.200688 2.341553 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 -0.548327 -0.630824 1.545823 2 6 0 -0.983881 -1.385623 0.475155 3 6 0 -0.951487 1.377763 0.240986 4 6 0 -0.536196 0.767491 1.433040 5 1 0 0.048183 -1.109372 2.311356 6 1 0 -0.670784 -2.417812 0.471227 7 1 0 -0.833429 2.447164 0.152748 8 1 0 0.074508 1.350197 2.113419 9 6 0 -2.045179 -0.812142 -0.498786 10 1 0 -3.034056 -1.235697 -0.610219 11 1 0 -1.431186 -1.104392 -1.370743 12 6 0 -2.090698 0.659410 -0.589566 13 1 0 -3.110069 1.002883 -0.694975 14 1 0 -1.553009 0.975650 -1.489961 15 6 0 0.540392 0.795913 -0.972613 16 6 0 2.408657 -0.066946 0.176449 17 6 0 0.603347 -0.641393 -1.171856 18 1 0 0.596371 1.409673 -1.876937 19 1 0 3.383627 0.003724 -0.327043 20 1 0 2.547033 -0.216114 1.266770 21 1 0 0.654777 -0.977492 -2.202917 22 8 0 1.564520 -1.195576 -0.226994 23 8 0 1.554014 1.131788 0.030179 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8899403 1.1253757 1.0512432 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.9039937131 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex2\exo\endo ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.004257 0.003138 0.000879 Ang= 0.61 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = 0.918433774589E-01 A.U. after 17 cycles NFock= 16 Conv=0.38D-08 -V/T= 1.0025 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 0.000072786 0.006267292 0.008914104 2 6 -0.000085910 0.017433575 -0.024917673 3 6 0.019513942 -0.009878220 -0.019876033 4 6 0.003318418 -0.002372377 0.007457667 5 1 -0.005205427 -0.003360551 -0.003256301 6 1 0.013261507 0.001006947 -0.004365830 7 1 0.003631126 0.005911458 -0.003392762 8 1 -0.006837227 -0.000783776 -0.004111432 9 6 0.005372618 -0.047400966 0.032786027 10 1 -0.004876062 -0.015444314 -0.008033924 11 1 0.033732225 0.004240312 -0.006255021 12 6 -0.040233405 0.030030266 0.039436363 13 1 -0.019891775 0.006009566 -0.006727872 14 1 0.035649588 0.020704971 -0.005506836 15 6 -0.012682572 -0.039864427 0.015305433 16 6 -0.011501230 -0.005001254 -0.024613927 17 6 -0.048839883 0.006862588 0.022131261 18 1 -0.014639813 0.004339250 -0.015164290 19 1 0.009262698 0.007665568 -0.008714666 20 1 0.001259549 0.003964926 0.000144414 21 1 -0.002063808 -0.018288412 -0.014371781 22 8 0.014955445 0.035990134 0.008238194 23 8 0.026827208 -0.008032558 0.014894885 ------------------------------------------------------------------- Cartesian Forces: Max 0.048839883 RMS 0.018266170 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041993056 RMS 0.008073169 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 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.27529 -0.01390 -0.00431 0.00213 0.00316 Eigenvalues --- 0.00798 0.00926 0.01057 0.01221 0.01310 Eigenvalues --- 0.01527 0.01661 0.01756 0.01973 0.02159 Eigenvalues --- 0.02226 0.02320 0.02474 0.02763 0.02971 Eigenvalues --- 0.03387 0.03474 0.04080 0.04246 0.04655 Eigenvalues --- 0.04967 0.05372 0.05433 0.05739 0.05917 Eigenvalues --- 0.06396 0.07197 0.07677 0.07958 0.08470 Eigenvalues --- 0.08946 0.10318 0.10645 0.12072 0.13183 Eigenvalues --- 0.14366 0.14616 0.16277 0.18272 0.19050 Eigenvalues --- 0.20945 0.21808 0.22662 0.22846 0.23301 Eigenvalues --- 0.24325 0.26879 0.26988 0.27058 0.27723 Eigenvalues --- 0.28089 0.28677 0.28804 0.32266 0.43834 Eigenvalues --- 0.49055 0.55169 0.65931 Eigenvectors required to have negative eigenvalues: R6 R18 R7 A29 D38 1 -0.47152 0.24063 0.20857 -0.19035 -0.18704 A25 R2 A32 D58 R1 1 -0.18351 -0.18207 0.17190 -0.15981 0.15800 RFO step: Lambda0=1.589832409D-04 Lambda=-6.26470771D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.398 Iteration 1 RMS(Cart)= 0.03401016 RMS(Int)= 0.00138549 Iteration 2 RMS(Cart)= 0.00129685 RMS(Int)= 0.00069280 Iteration 3 RMS(Cart)= 0.00000203 RMS(Int)= 0.00069280 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00069280 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60875 0.00598 0.00000 0.01064 0.01032 2.61907 R2 2.65111 -0.00089 0.00000 -0.00184 -0.00193 2.64918 R3 2.04481 0.00467 0.00000 0.00412 0.00412 2.04893 R4 2.03833 0.00344 0.00000 0.00581 0.00581 2.04414 R5 2.92986 -0.02473 0.00000 -0.05747 -0.05687 2.87300 R6 4.54549 -0.00546 0.00000 -0.13414 -0.13606 4.40944 R7 2.64959 0.00338 0.00000 -0.00659 -0.00636 2.64323 R8 2.03998 0.00284 0.00000 0.00546 0.00546 2.04544 R9 2.99010 -0.02884 0.00000 -0.08877 -0.08860 2.90150 R10 2.04878 0.00483 0.00000 0.00271 0.00271 2.05150 R11 2.04378 0.00567 0.00000 0.00577 0.00577 2.04955 R12 2.08958 0.00751 0.00000 0.00745 0.00832 2.09791 R13 2.78744 0.04199 0.00000 0.02598 0.02646 2.81391 R14 3.96088 0.00992 0.00000 0.04991 0.05003 4.01091 R15 2.04248 0.00539 0.00000 0.00631 0.00631 2.04879 R16 2.06994 0.00718 0.00000 0.01558 0.01707 2.08701 R17 4.08910 0.01059 0.00000 0.08235 0.08246 4.17156 R18 2.74467 -0.01135 0.00000 -0.02521 -0.02565 2.71902 R19 2.06805 -0.00795 0.00000 -0.01202 -0.01202 2.05603 R20 2.76820 -0.01970 0.00000 -0.03438 -0.03467 2.73353 R21 2.07790 -0.00713 0.00000 -0.00531 -0.00531 2.07258 R22 2.09598 -0.00330 0.00000 -0.00586 -0.00586 2.09012 R23 2.77033 -0.01944 0.00000 -0.01545 -0.01505 2.75528 R24 2.79575 -0.02626 0.00000 -0.03180 -0.03179 2.76397 R25 2.05163 -0.00922 0.00000 -0.00855 -0.00855 2.04308 R26 2.75391 -0.03232 0.00000 -0.04762 -0.04751 2.70640 A1 2.07756 0.00152 0.00000 -0.00018 -0.00068 2.07688 A2 2.07238 0.00204 0.00000 0.00419 0.00439 2.07677 A3 2.08623 -0.00270 0.00000 0.00159 0.00164 2.08787 A4 2.02023 0.00405 0.00000 0.00254 0.00239 2.02262 A5 2.09547 0.00096 0.00000 0.00328 0.00369 2.09916 A6 1.72510 -0.00798 0.00000 -0.00474 -0.00455 1.72054 A7 2.15360 -0.00486 0.00000 -0.01253 -0.01353 2.14007 A8 1.67302 0.00322 0.00000 0.01256 0.01285 1.68587 A9 1.47778 0.00304 0.00000 0.02774 0.02722 1.50500 A10 2.05814 0.00435 0.00000 0.00557 0.00526 2.06340 A11 2.05095 0.00234 0.00000 0.02173 0.02206 2.07301 A12 2.07782 -0.00804 0.00000 -0.01477 -0.01527 2.06255 A13 2.09395 0.00046 0.00000 -0.01331 -0.01323 2.08073 A14 2.08303 -0.00122 0.00000 0.00522 0.00504 2.08807 A15 2.05607 0.00238 0.00000 0.01452 0.01438 2.07045 A16 2.14808 -0.01204 0.00000 -0.03091 -0.03170 2.11638 A17 1.58830 0.00971 0.00000 0.04315 0.04460 1.63290 A18 2.01395 -0.00303 0.00000 -0.00639 -0.00655 2.00740 A19 1.89964 -0.00202 0.00000 -0.02022 -0.01974 1.87990 A20 1.93493 0.01033 0.00000 0.01382 0.01393 1.94886 A21 1.80521 -0.00158 0.00000 0.01292 0.01124 1.81645 A22 1.98862 -0.01593 0.00000 -0.08157 -0.08220 1.90643 A23 1.98056 -0.00137 0.00000 0.00802 0.00751 1.98807 A24 2.19685 -0.01219 0.00000 -0.04624 -0.04661 2.15023 A25 1.51776 0.00799 0.00000 0.06172 0.06186 1.57961 A26 1.93065 0.00929 0.00000 0.00941 0.00908 1.93973 A27 1.90018 -0.00092 0.00000 -0.00809 -0.00823 1.89196 A28 1.86612 -0.00224 0.00000 -0.01132 -0.01063 1.85549 A29 1.82800 -0.01782 0.00000 -0.06063 -0.06122 1.76679 A30 1.66226 0.00544 0.00000 0.03369 0.03333 1.69559 A31 1.37488 -0.00917 0.00000 -0.03993 -0.04005 1.33483 A32 2.52188 0.00419 0.00000 -0.02623 -0.02739 2.49449 A33 2.02576 0.00936 0.00000 0.04117 0.04077 2.06653 A34 1.86588 -0.00290 0.00000 0.00636 0.00733 1.87321 A35 1.98417 -0.00357 0.00000 -0.00559 -0.00737 1.97680 A36 1.92639 0.00649 0.00000 0.02102 0.02116 1.94755 A37 2.01975 -0.00636 0.00000 -0.02327 -0.02358 1.99617 A38 1.99859 -0.00652 0.00000 -0.02251 -0.02273 1.97586 A39 1.81196 0.00621 0.00000 0.01735 0.01727 1.82923 A40 1.85275 0.00134 0.00000 0.01297 0.01277 1.86552 A41 1.83792 0.00032 0.00000 0.00010 -0.00020 1.83772 A42 0.87123 0.00020 0.00000 0.02364 0.02372 0.89495 A43 1.75550 0.00055 0.00000 0.02940 0.02909 1.78459 A44 2.19660 -0.00694 0.00000 -0.06071 -0.06162 2.13499 A45 1.44407 0.00198 0.00000 0.02915 0.03005 1.47412 A46 1.76149 0.00639 0.00000 -0.01109 -0.01328 1.74821 A47 1.45804 -0.00749 0.00000 -0.05519 -0.05359 1.40445 A48 2.23665 -0.00093 0.00000 0.06075 0.06195 2.29860 A49 2.02493 0.00690 0.00000 0.02276 0.02353 2.04847 A50 1.89227 -0.00038 0.00000 -0.00107 -0.00191 1.89037 A51 2.05644 -0.00350 0.00000 -0.01613 -0.01599 2.04045 A52 1.83946 0.00409 0.00000 0.00917 0.00926 1.84872 A53 1.85628 0.00204 0.00000 0.00090 0.00030 1.85658 D1 2.79303 0.00048 0.00000 0.04613 0.04587 2.83890 D2 -0.52082 0.00087 0.00000 0.00362 0.00334 -0.51747 D3 1.03140 -0.00005 0.00000 0.03366 0.03301 1.06441 D4 -0.02269 -0.00186 0.00000 0.02703 0.02703 0.00435 D5 2.94665 -0.00148 0.00000 -0.01549 -0.01549 2.93116 D6 -1.78432 -0.00239 0.00000 0.01456 0.01417 -1.77015 D7 -0.00977 0.00117 0.00000 0.01411 0.01405 0.00428 D8 -2.80933 -0.00464 0.00000 -0.00994 -0.00975 -2.81908 D9 2.80333 0.00444 0.00000 0.03386 0.03352 2.83685 D10 0.00376 -0.00138 0.00000 0.00980 0.00972 0.01348 D11 -2.01114 0.00038 0.00000 0.02846 0.02789 -1.98325 D12 2.29315 -0.00047 0.00000 0.03170 0.03067 2.32382 D13 0.45367 -0.00309 0.00000 -0.00323 -0.00314 0.45053 D14 0.94447 0.00177 0.00000 -0.01574 -0.01579 0.92868 D15 -1.03442 0.00092 0.00000 -0.01249 -0.01301 -1.04743 D16 -2.87390 -0.00170 0.00000 -0.04742 -0.04682 -2.92072 D17 2.57657 0.00789 0.00000 0.01815 0.01750 2.59407 D18 0.59768 0.00703 0.00000 0.02139 0.02028 0.61796 D19 -1.24180 0.00442 0.00000 -0.01354 -0.01354 -1.25534 D20 -2.48662 -0.00617 0.00000 -0.00763 -0.00703 -2.49365 D21 -0.82089 0.00179 0.00000 -0.04396 -0.04453 -0.86542 D22 3.13600 -0.00304 0.00000 -0.05667 -0.05617 3.07982 D23 1.05484 0.00167 0.00000 -0.04271 -0.04274 1.01210 D24 1.75009 -0.00951 0.00000 -0.01219 -0.01151 1.73858 D25 -2.86737 -0.00156 0.00000 -0.04851 -0.04901 -2.91638 D26 1.08952 -0.00638 0.00000 -0.06122 -0.06066 1.02886 D27 -0.99164 -0.00168 0.00000 -0.04726 -0.04722 -1.03886 D28 -0.39840 -0.00466 0.00000 -0.00073 0.00029 -0.39811 D29 1.26733 0.00329 0.00000 -0.03706 -0.03721 1.23012 D30 -1.05897 -0.00153 0.00000 -0.04977 -0.04886 -1.10783 D31 -3.14013 0.00317 0.00000 -0.03581 -0.03543 3.10763 D32 -3.03371 -0.00515 0.00000 0.00249 0.00281 -3.03090 D33 -0.22896 -0.00011 0.00000 0.02449 0.02464 -0.20432 D34 0.56882 0.00005 0.00000 -0.02161 -0.02143 0.54739 D35 -2.90962 0.00509 0.00000 0.00039 0.00040 -2.90921 D36 -0.58168 -0.00063 0.00000 0.01463 0.01468 -0.56700 D37 1.89643 -0.00388 0.00000 -0.02766 -0.02701 1.86942 D38 -2.48888 -0.00302 0.00000 -0.00454 -0.00565 -2.49453 D39 3.02619 0.00122 0.00000 -0.01540 -0.01511 3.01107 D40 -0.77889 -0.00203 0.00000 -0.05770 -0.05680 -0.83570 D41 1.11898 -0.00117 0.00000 -0.03457 -0.03545 1.08354 D42 -0.78032 0.00017 0.00000 0.04387 0.04190 -0.73842 D43 -2.97318 0.00963 0.00000 0.06428 0.06275 -2.91043 D44 1.25176 -0.00052 0.00000 0.05090 0.05006 1.30182 D45 0.08703 0.00231 0.00000 -0.00836 -0.00828 0.07875 D46 -2.49216 0.01269 0.00000 0.04905 0.04988 -2.44228 D47 1.74533 0.01059 0.00000 0.06221 0.06252 1.80785 D48 2.63228 -0.00862 0.00000 -0.05237 -0.05296 2.57932 D49 0.05309 0.00176 0.00000 0.00504 0.00520 0.05829 D50 -1.99260 -0.00033 0.00000 0.01820 0.01783 -1.97477 D51 -1.61743 -0.00711 0.00000 -0.06255 -0.06334 -1.68077 D52 2.08656 0.00327 0.00000 -0.00514 -0.00518 2.08138 D53 0.04087 0.00117 0.00000 0.00802 0.00746 0.04832 D54 0.63425 -0.00570 0.00000 -0.04051 -0.03858 0.59567 D55 -1.01865 -0.00115 0.00000 -0.09123 -0.08938 -1.10804 D56 -3.03149 -0.00676 0.00000 -0.10597 -0.10682 -3.13830 D57 1.14756 0.00448 0.00000 -0.05830 -0.05717 1.09039 D58 0.64654 0.00031 0.00000 0.02873 0.02954 0.67607 D59 -1.33957 -0.00095 0.00000 -0.00064 0.00029 -1.33928 D60 2.85731 -0.01022 0.00000 -0.00102 -0.00013 2.85718 D61 1.38818 0.00590 0.00000 -0.04667 -0.04617 1.34201 D62 -2.87786 0.01442 0.00000 -0.01090 -0.01125 -2.88911 D63 -0.86595 -0.00344 0.00000 -0.09060 -0.08885 -0.95480 D64 -1.07493 -0.00469 0.00000 0.03265 0.03390 -1.04103 D65 -0.18705 -0.00390 0.00000 0.05873 0.05897 -0.12808 D66 1.35046 -0.00804 0.00000 -0.00478 -0.00450 1.34596 D67 -2.57236 -0.00692 0.00000 -0.00768 -0.00727 -2.57963 D68 -2.47210 0.00283 0.00000 0.06062 0.06165 -2.41045 D69 -1.58422 0.00363 0.00000 0.08669 0.08672 -1.49750 D70 -0.04671 -0.00051 0.00000 0.02318 0.02325 -0.02346 D71 2.31365 0.00060 0.00000 0.02029 0.02049 2.33414 D72 1.57653 0.00296 0.00000 0.03109 0.03215 1.60869 D73 2.46442 0.00376 0.00000 0.05716 0.05722 2.52164 D74 -2.28126 -0.00038 0.00000 -0.00635 -0.00625 -2.28751 D75 0.07910 0.00074 0.00000 -0.00924 -0.00901 0.07009 D76 2.42589 0.00860 0.00000 0.04325 0.04161 2.46751 D77 0.22356 -0.00368 0.00000 -0.00723 -0.00731 0.21626 D78 -2.03505 -0.01103 0.00000 -0.06283 -0.06249 -2.09753 D79 -1.74235 0.00835 0.00000 0.01897 0.01883 -1.72353 D80 2.42734 -0.00052 0.00000 -0.00622 -0.00597 2.42137 D81 0.48359 -0.00454 0.00000 -0.02731 -0.02689 0.45670 D82 1.79956 -0.00647 0.00000 -0.02159 -0.02131 1.77825 D83 -2.35372 -0.00137 0.00000 0.00022 0.00014 -2.35358 D84 -0.43913 0.00621 0.00000 0.02469 0.02450 -0.41463 D85 -2.07647 0.00176 0.00000 -0.01680 -0.01714 -2.09361 D86 -2.46493 -0.00560 0.00000 -0.01051 -0.01002 -2.47494 D87 -0.35237 0.00300 0.00000 0.02360 0.02320 -0.32917 D88 1.99187 0.00949 0.00000 0.04070 0.04064 2.03251 Item Value Threshold Converged? Maximum Force 0.041993 0.000450 NO RMS Force 0.008073 0.000300 NO Maximum Displacement 0.203129 0.001800 NO RMS Displacement 0.034202 0.001200 NO Predicted change in Energy=-2.467628D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.739816 -1.347774 -1.707231 2 6 0 -2.359333 -1.416253 -1.809392 3 6 0 -3.549753 1.053606 -1.524820 4 6 0 -4.348961 -0.093789 -1.559749 5 1 0 -4.293275 -2.245455 -1.455346 6 1 0 -1.920095 -2.388284 -1.629600 7 1 0 -4.024345 2.001549 -1.306299 8 1 0 -5.365092 -0.031569 -1.182728 9 6 0 -1.577992 -0.264349 -2.420951 10 1 0 -1.046081 -0.380350 -3.358992 11 1 0 -0.825100 -0.251007 -1.605204 12 6 0 -2.239439 1.066283 -2.325063 13 1 0 -2.107055 1.635424 -3.238291 14 1 0 -1.744820 1.644608 -1.524695 15 6 0 -2.609137 0.709333 0.278430 16 6 0 -3.677790 -0.930909 1.540246 17 6 0 -1.810655 -0.487471 0.259653 18 1 0 -2.160176 1.625127 0.657261 19 1 0 -3.509097 -0.876706 2.622602 20 1 0 -4.574645 -1.531055 1.297752 21 1 0 -0.789353 -0.409041 0.605597 22 8 0 -2.595205 -1.560202 0.793347 23 8 0 -3.863446 0.380362 0.919454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385951 0.000000 3 C 2.415786 2.756498 0.000000 4 C 1.401887 2.402052 1.398738 0.000000 5 H 1.084249 2.133789 3.382522 2.154917 0.000000 6 H 2.097635 1.081711 3.809641 3.342002 2.383852 7 H 3.385214 3.834937 1.082398 2.135429 4.258120 8 H 2.156159 3.368181 2.142449 1.085605 2.474753 9 C 2.521248 1.520323 2.535330 2.906722 3.497133 10 H 3.304607 2.280128 3.418887 3.772056 4.200804 11 H 3.115907 1.937360 3.021954 3.527659 4.003563 12 C 2.908697 2.538361 1.535406 2.526174 3.992776 13 H 3.729547 3.379072 2.314276 3.291477 4.797882 14 H 3.601066 3.134892 1.899228 3.131262 4.651024 15 C 3.074569 2.989903 2.062764 2.655352 3.817470 16 C 3.274711 3.632349 3.653672 3.280428 3.328727 17 C 2.886245 2.333373 2.929799 3.147730 3.492153 18 H 4.113907 3.920974 2.649347 3.558172 4.898432 19 H 4.361489 4.610384 4.574808 4.337095 4.372421 20 H 3.124172 3.817739 3.962044 3.206553 2.858161 21 H 3.864663 3.051473 3.781246 4.178387 4.460647 22 O 2.758287 2.617366 3.621747 3.280714 2.899937 23 O 3.146619 3.596774 2.554630 2.570407 3.566419 6 7 8 9 10 6 H 0.000000 7 H 4.878835 0.000000 8 H 4.197833 2.438533 0.000000 9 C 2.292242 3.515877 3.991179 0.000000 10 H 2.790429 4.330941 4.848879 1.084576 0.000000 11 H 2.401575 3.924095 4.564883 1.110166 1.772381 12 C 3.538316 2.257984 3.504271 1.489056 2.141462 13 H 4.337403 2.746387 4.197500 2.134733 2.281135 14 H 4.038062 2.317615 4.004108 2.115472 2.820166 15 C 3.702781 2.486765 3.206120 3.049259 4.106263 16 C 3.906578 4.101491 3.327220 4.532608 5.588518 17 C 2.682227 3.680740 3.862943 2.699917 3.700086 18 H 4.625456 2.733567 4.049900 3.658477 4.625304 19 H 4.784456 4.897560 4.317350 5.435217 6.487857 20 H 4.043620 4.423031 3.004338 4.940975 5.954842 21 H 3.192505 4.464467 4.927269 3.130956 3.972996 22 O 2.648049 4.374588 3.730129 3.611879 4.586257 23 O 4.235527 2.758281 2.616066 4.098446 5.178931 11 12 13 14 15 11 H 0.000000 12 C 2.062475 0.000000 13 H 2.805174 1.084174 0.000000 14 H 2.108488 1.104399 1.751488 0.000000 15 C 2.766427 2.653727 3.671112 2.207497 0.000000 16 C 4.300460 4.582384 5.646918 4.445618 2.329075 17 C 2.122480 3.046106 4.102456 2.781005 1.438842 18 H 3.228166 3.035267 3.895928 2.221223 1.088007 19 H 5.046750 5.465037 6.528904 5.164278 2.969948 20 H 4.911696 5.032310 6.057333 5.104797 3.149853 21 H 2.216730 3.587213 4.548808 3.109426 2.160882 22 O 3.255812 4.092612 5.167632 4.045649 2.327256 23 O 4.000508 3.692530 4.684756 3.472860 1.446521 16 17 18 19 20 16 C 0.000000 17 C 2.307108 0.000000 18 H 3.100989 2.177919 0.000000 19 H 1.096763 2.935939 3.455622 0.000000 20 H 1.106042 3.131510 4.025094 1.821755 0.000000 21 H 3.080419 1.081151 2.453500 3.418191 4.008295 22 O 1.458032 1.432166 3.217778 2.156047 2.042903 23 O 1.462628 2.324311 2.125868 2.146275 2.074230 21 22 23 21 H 0.000000 22 O 2.149773 0.000000 23 O 3.189311 2.321664 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 -0.536637 -0.620164 1.530694 2 6 0 -0.974099 -1.374589 0.453509 3 6 0 -0.977966 1.373620 0.239927 4 6 0 -0.534558 0.777744 1.425166 5 1 0 0.053263 -1.100218 2.303456 6 1 0 -0.691605 -2.418724 0.462407 7 1 0 -0.872453 2.445778 0.135381 8 1 0 0.067465 1.366920 2.109985 9 6 0 -2.019656 -0.816607 -0.498777 10 1 0 -3.009214 -1.255150 -0.567778 11 1 0 -1.453611 -1.115955 -1.405668 12 6 0 -2.070330 0.669496 -0.577643 13 1 0 -3.093714 1.023568 -0.630099 14 1 0 -1.584209 0.985506 -1.517600 15 6 0 0.548498 0.749355 -0.999103 16 6 0 2.392259 -0.036395 0.187375 17 6 0 0.604529 -0.683335 -1.119619 18 1 0 0.572380 1.346525 -1.908265 19 1 0 3.349937 0.011293 -0.345044 20 1 0 2.538203 -0.127264 1.279974 21 1 0 0.645569 -1.096925 -2.117690 22 8 0 1.559401 -1.177441 -0.173481 23 8 0 1.551319 1.139928 -0.032549 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9129124 1.1409325 1.0606359 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 385.2046280653 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex2\exo\endo ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999964 0.008299 0.000012 -0.001545 Ang= 0.97 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = 0.687870863761E-01 A.U. after 17 cycles NFock= 16 Conv=0.39D-08 -V/T= 1.0018 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 0.002452801 0.001263672 0.007647230 2 6 -0.009568832 0.005414939 -0.016902123 3 6 0.002102585 -0.008930990 -0.013791103 4 6 0.002012471 0.000960773 0.006570560 5 1 -0.003671507 -0.002268355 -0.003154206 6 1 0.011030798 0.001470181 -0.003496445 7 1 0.002731416 0.004285074 -0.000888514 8 1 -0.004786239 -0.000647700 -0.003973745 9 6 0.013365529 -0.030261605 0.025939440 10 1 -0.005049065 -0.011907445 -0.007323326 11 1 0.029472586 0.005621782 -0.008688664 12 6 -0.019808117 0.026226446 0.028644327 13 1 -0.016145107 0.003461871 -0.006262599 14 1 0.030050698 0.017407169 -0.007996969 15 6 -0.009532940 -0.029015277 0.014425206 16 6 -0.012659078 -0.007085000 -0.015922745 17 6 -0.037129055 0.011095074 0.017974989 18 1 -0.012179343 0.005669195 -0.014603503 19 1 0.007351324 0.005292221 -0.005237944 20 1 0.000805687 0.002672606 -0.000035896 21 1 0.000502979 -0.016055289 -0.015109285 22 8 0.012192559 0.016514785 0.010487337 23 8 0.016457849 -0.001184126 0.011697977 ------------------------------------------------------------------- Cartesian Forces: Max 0.037129055 RMS 0.013641067 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033187030 RMS 0.005659158 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 --- -0.27503 -0.01148 -0.00681 0.00193 0.00330 Eigenvalues --- 0.00588 0.00919 0.01024 0.01159 0.01316 Eigenvalues --- 0.01460 0.01661 0.01787 0.02007 0.02174 Eigenvalues --- 0.02220 0.02333 0.02475 0.02768 0.02986 Eigenvalues --- 0.03355 0.03443 0.04002 0.04234 0.04840 Eigenvalues --- 0.04974 0.05394 0.05477 0.05860 0.05913 Eigenvalues --- 0.06400 0.07258 0.07736 0.07983 0.08525 Eigenvalues --- 0.08976 0.10309 0.10645 0.12072 0.13437 Eigenvalues --- 0.14434 0.14613 0.16284 0.19037 0.19408 Eigenvalues --- 0.20940 0.21748 0.22703 0.22902 0.23303 Eigenvalues --- 0.24341 0.26872 0.26988 0.27051 0.27735 Eigenvalues --- 0.28087 0.28672 0.28803 0.33100 0.43830 Eigenvalues --- 0.49056 0.55199 0.66163 Eigenvectors required to have negative eigenvalues: R6 R18 R7 A29 A25 1 -0.47339 0.24413 0.21173 -0.18538 -0.18303 D38 R2 A32 D58 R1 1 -0.18192 -0.17998 0.16932 -0.16109 0.15687 RFO step: Lambda0=2.229950762D-05 Lambda=-4.89822582D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.357 Iteration 1 RMS(Cart)= 0.03091117 RMS(Int)= 0.00120004 Iteration 2 RMS(Cart)= 0.00106914 RMS(Int)= 0.00061101 Iteration 3 RMS(Cart)= 0.00000084 RMS(Int)= 0.00061101 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61907 0.00300 0.00000 -0.00299 -0.00323 2.61584 R2 2.64918 0.00199 0.00000 0.00416 0.00411 2.65330 R3 2.04893 0.00302 0.00000 0.00285 0.00285 2.05178 R4 2.04414 0.00258 0.00000 0.00309 0.00309 2.04723 R5 2.87300 -0.00981 0.00000 0.01596 0.01639 2.88938 R6 4.40944 -0.00277 0.00000 -0.09909 -0.10075 4.30868 R7 2.64323 0.00169 0.00000 -0.01081 -0.01062 2.63261 R8 2.04544 0.00238 0.00000 0.00217 0.00217 2.04761 R9 2.90150 -0.00998 0.00000 0.01033 0.01053 2.91203 R10 2.05150 0.00306 0.00000 0.00212 0.00212 2.05361 R11 2.04955 0.00513 0.00000 0.00714 0.00714 2.05669 R12 2.09791 0.00514 0.00000 -0.00095 0.00010 2.09801 R13 2.81391 0.03319 0.00000 0.02185 0.02210 2.83601 R14 4.01091 0.01151 0.00000 0.09594 0.09641 4.10732 R15 2.04879 0.00512 0.00000 0.00696 0.00696 2.05575 R16 2.08701 0.00567 0.00000 0.00552 0.00632 2.09333 R17 4.17156 0.01190 0.00000 0.12024 0.12010 4.29167 R18 2.71902 -0.00413 0.00000 -0.02493 -0.02473 2.69428 R19 2.05603 -0.00534 0.00000 -0.01070 -0.01070 2.04533 R20 2.73353 -0.01009 0.00000 -0.01887 -0.01891 2.71462 R21 2.07258 -0.00378 0.00000 -0.00030 -0.00030 2.07228 R22 2.09012 -0.00210 0.00000 -0.00584 -0.00584 2.08428 R23 2.75528 -0.01010 0.00000 -0.01056 -0.01070 2.74458 R24 2.76397 -0.01287 0.00000 0.00373 0.00338 2.76734 R25 2.04308 -0.00552 0.00000 -0.00743 -0.00743 2.03565 R26 2.70640 -0.01425 0.00000 0.02013 0.02036 2.72676 A1 2.07688 0.00198 0.00000 0.00121 0.00079 2.07767 A2 2.07677 0.00124 0.00000 0.00580 0.00592 2.08269 A3 2.08787 -0.00245 0.00000 -0.00201 -0.00193 2.08595 A4 2.02262 0.00298 0.00000 0.01307 0.01296 2.03557 A5 2.09916 0.00174 0.00000 0.00768 0.00807 2.10723 A6 1.72054 -0.00455 0.00000 -0.00386 -0.00358 1.71697 A7 2.14007 -0.00462 0.00000 -0.02628 -0.02685 2.11322 A8 1.68587 0.00266 0.00000 0.01178 0.01204 1.69791 A9 1.50500 0.00091 0.00000 0.01463 0.01410 1.51910 A10 2.06340 0.00301 0.00000 0.01209 0.01195 2.07535 A11 2.07301 0.00192 0.00000 0.01199 0.01232 2.08533 A12 2.06255 -0.00547 0.00000 -0.01686 -0.01721 2.04534 A13 2.08073 0.00095 0.00000 -0.00197 -0.00194 2.07879 A14 2.08807 -0.00123 0.00000 -0.00137 -0.00154 2.08653 A15 2.07045 0.00143 0.00000 0.00910 0.00903 2.07948 A16 2.11638 -0.00903 0.00000 -0.03721 -0.03805 2.07833 A17 1.63290 0.00805 0.00000 0.04226 0.04328 1.67618 A18 2.00740 -0.00321 0.00000 -0.01007 -0.01006 1.99735 A19 1.87990 -0.00155 0.00000 -0.00852 -0.00796 1.87194 A20 1.94886 0.00757 0.00000 0.01388 0.01326 1.96212 A21 1.81645 -0.00040 0.00000 0.01473 0.01370 1.83016 A22 1.90643 -0.01223 0.00000 -0.08055 -0.08017 1.82626 A23 1.98807 -0.00215 0.00000 -0.00401 -0.00449 1.98358 A24 2.15023 -0.00946 0.00000 -0.04437 -0.04475 2.10549 A25 1.57961 0.00814 0.00000 0.04780 0.04797 1.62759 A26 1.93973 0.00690 0.00000 0.01224 0.01146 1.95119 A27 1.89196 -0.00105 0.00000 0.00106 0.00123 1.89319 A28 1.85549 -0.00134 0.00000 0.00153 0.00203 1.85752 A29 1.76679 -0.01310 0.00000 -0.05818 -0.05842 1.70837 A30 1.69559 0.00405 0.00000 0.01897 0.01881 1.71440 A31 1.33483 -0.00826 0.00000 -0.06723 -0.06635 1.26849 A32 2.49449 0.00348 0.00000 -0.00523 -0.00645 2.48805 A33 2.06653 0.00879 0.00000 0.05594 0.05511 2.12163 A34 1.87321 -0.00227 0.00000 0.01176 0.01203 1.88523 A35 1.97680 -0.00325 0.00000 -0.00953 -0.01160 1.96520 A36 1.94755 0.00496 0.00000 0.02199 0.02209 1.96963 A37 1.99617 -0.00522 0.00000 -0.02147 -0.02182 1.97435 A38 1.97586 -0.00512 0.00000 -0.02536 -0.02553 1.95033 A39 1.82923 0.00464 0.00000 0.01810 0.01825 1.84748 A40 1.86552 0.00151 0.00000 0.00685 0.00679 1.87231 A41 1.83772 0.00003 0.00000 0.00347 0.00304 1.84076 A42 0.89495 0.00156 0.00000 0.02668 0.02623 0.92118 A43 1.78459 0.00077 0.00000 0.02471 0.02478 1.80937 A44 2.13499 -0.00738 0.00000 -0.08689 -0.08751 2.04748 A45 1.47412 0.00190 0.00000 0.02960 0.02993 1.50405 A46 1.74821 0.00416 0.00000 -0.00254 -0.00388 1.74433 A47 1.40445 -0.00807 0.00000 -0.07842 -0.07572 1.32873 A48 2.29860 0.00125 0.00000 0.05659 0.05666 2.35526 A49 2.04847 0.00663 0.00000 0.05074 0.05110 2.09957 A50 1.89037 -0.00029 0.00000 -0.00192 -0.00273 1.88764 A51 2.04045 -0.00299 0.00000 -0.02158 -0.02162 2.01883 A52 1.84872 0.00250 0.00000 0.00130 0.00159 1.85030 A53 1.85658 0.00256 0.00000 0.00380 0.00378 1.86036 D1 2.83890 0.00096 0.00000 0.02903 0.02905 2.86795 D2 -0.51747 0.00090 0.00000 -0.00172 -0.00185 -0.51932 D3 1.06441 -0.00043 0.00000 0.01431 0.01385 1.07826 D4 0.00435 -0.00135 0.00000 0.01150 0.01168 0.01602 D5 2.93116 -0.00142 0.00000 -0.01925 -0.01922 2.91194 D6 -1.77015 -0.00274 0.00000 -0.00321 -0.00353 -1.77367 D7 0.00428 0.00023 0.00000 0.00625 0.00632 0.01060 D8 -2.81908 -0.00407 0.00000 -0.01569 -0.01544 -2.83453 D9 2.83685 0.00323 0.00000 0.02529 0.02513 2.86198 D10 0.01348 -0.00107 0.00000 0.00335 0.00337 0.01685 D11 -1.98325 0.00114 0.00000 0.03954 0.03882 -1.94443 D12 2.32382 0.00045 0.00000 0.03306 0.03249 2.35631 D13 0.45053 -0.00251 0.00000 -0.00285 -0.00274 0.44778 D14 0.92868 0.00210 0.00000 0.01199 0.01182 0.94050 D15 -1.04743 0.00141 0.00000 0.00552 0.00549 -1.04194 D16 -2.92072 -0.00155 0.00000 -0.03039 -0.02975 -2.95047 D17 2.59407 0.00586 0.00000 0.03543 0.03452 2.62859 D18 0.61796 0.00517 0.00000 0.02895 0.02819 0.64615 D19 -1.25534 0.00221 0.00000 -0.00695 -0.00704 -1.26238 D20 -2.49365 -0.00398 0.00000 -0.00650 -0.00615 -2.49980 D21 -0.86542 0.00106 0.00000 -0.02475 -0.02516 -0.89058 D22 3.07982 -0.00295 0.00000 -0.04822 -0.04738 3.03245 D23 1.01210 0.00111 0.00000 -0.02170 -0.02183 0.99027 D24 1.73858 -0.00672 0.00000 -0.02190 -0.02158 1.71700 D25 -2.91638 -0.00168 0.00000 -0.04015 -0.04059 -2.95697 D26 1.02886 -0.00569 0.00000 -0.06361 -0.06281 0.96606 D27 -1.03886 -0.00163 0.00000 -0.03710 -0.03726 -1.07612 D28 -0.39811 -0.00215 0.00000 0.00322 0.00389 -0.39422 D29 1.23012 0.00290 0.00000 -0.01503 -0.01512 1.21500 D30 -1.10783 -0.00111 0.00000 -0.03850 -0.03733 -1.14516 D31 3.10763 0.00295 0.00000 -0.01198 -0.01178 3.09585 D32 -3.03090 -0.00290 0.00000 0.00621 0.00650 -3.02439 D33 -0.20432 0.00087 0.00000 0.02605 0.02626 -0.17806 D34 0.54739 -0.00023 0.00000 -0.00722 -0.00704 0.54035 D35 -2.90921 0.00355 0.00000 0.01262 0.01272 -2.89650 D36 -0.56700 0.00078 0.00000 0.00541 0.00520 -0.56181 D37 1.86942 -0.00328 0.00000 -0.04216 -0.04144 1.82797 D38 -2.49453 -0.00156 0.00000 -0.01783 -0.01852 -2.51306 D39 3.01107 0.00133 0.00000 -0.01525 -0.01526 2.99581 D40 -0.83570 -0.00273 0.00000 -0.06282 -0.06191 -0.89760 D41 1.08354 -0.00101 0.00000 -0.03849 -0.03898 1.04456 D42 -0.73842 0.00039 0.00000 0.02985 0.02826 -0.71015 D43 -2.91043 0.00723 0.00000 0.05476 0.05354 -2.85689 D44 1.30182 -0.00054 0.00000 0.03539 0.03513 1.33695 D45 0.07875 0.00093 0.00000 -0.00189 -0.00171 0.07704 D46 -2.44228 0.01068 0.00000 0.06220 0.06299 -2.37929 D47 1.80785 0.00903 0.00000 0.05280 0.05322 1.86107 D48 2.57932 -0.00858 0.00000 -0.05981 -0.06040 2.51892 D49 0.05829 0.00116 0.00000 0.00428 0.00430 0.06259 D50 -1.97477 -0.00049 0.00000 -0.00512 -0.00547 -1.98024 D51 -1.68077 -0.00705 0.00000 -0.05497 -0.05548 -1.73626 D52 2.08138 0.00269 0.00000 0.00911 0.00922 2.09060 D53 0.04832 0.00104 0.00000 -0.00028 -0.00055 0.04777 D54 0.59567 -0.00336 0.00000 -0.01951 -0.01812 0.57755 D55 -1.10804 -0.00119 0.00000 -0.05519 -0.05414 -1.16218 D56 -3.13830 -0.00660 0.00000 -0.09806 -0.10019 3.04469 D57 1.09039 0.00455 0.00000 -0.01228 -0.01061 1.07978 D58 0.67607 -0.00058 0.00000 0.01182 0.01217 0.68824 D59 -1.33928 -0.00114 0.00000 -0.00189 -0.00180 -1.34108 D60 2.85718 -0.00797 0.00000 -0.01770 -0.01712 2.84006 D61 1.34201 0.00406 0.00000 -0.03410 -0.03390 1.30811 D62 -2.88911 0.01213 0.00000 0.01847 0.01871 -2.87041 D63 -0.95480 -0.00340 0.00000 -0.08786 -0.08720 -1.04199 D64 -1.04103 -0.00387 0.00000 0.01326 0.01392 -1.02711 D65 -0.12808 -0.00166 0.00000 0.04171 0.04149 -0.08659 D66 1.34596 -0.00785 0.00000 -0.04186 -0.04217 1.30378 D67 -2.57963 -0.00609 0.00000 -0.02613 -0.02579 -2.60542 D68 -2.41045 0.00323 0.00000 0.07873 0.07994 -2.33051 D69 -1.49750 0.00544 0.00000 0.10719 0.10751 -1.38999 D70 -0.02346 -0.00075 0.00000 0.02361 0.02385 0.00039 D71 2.33414 0.00101 0.00000 0.03935 0.04023 2.37437 D72 1.60869 0.00253 0.00000 0.03315 0.03361 1.64229 D73 2.52164 0.00473 0.00000 0.06160 0.06117 2.58281 D74 -2.28751 -0.00145 0.00000 -0.02197 -0.02249 -2.31000 D75 0.07009 0.00030 0.00000 -0.00623 -0.00610 0.06399 D76 2.46751 0.00671 0.00000 0.04099 0.04021 2.50771 D77 0.21626 -0.00296 0.00000 -0.01637 -0.01650 0.19976 D78 -2.09753 -0.01030 0.00000 -0.09499 -0.09405 -2.19159 D79 -1.72353 0.00557 0.00000 0.00711 0.00706 -1.71647 D80 2.42137 -0.00077 0.00000 -0.02027 -0.02008 2.40128 D81 0.45670 -0.00434 0.00000 -0.03662 -0.03651 0.42019 D82 1.77825 -0.00511 0.00000 -0.01011 -0.00977 1.76848 D83 -2.35358 -0.00106 0.00000 0.00623 0.00635 -2.34723 D84 -0.41463 0.00478 0.00000 0.03086 0.03110 -0.38353 D85 -2.09361 0.00125 0.00000 -0.01036 -0.01053 -2.10415 D86 -2.47494 -0.00506 0.00000 -0.02316 -0.02353 -2.49847 D87 -0.32917 0.00267 0.00000 0.02517 0.02516 -0.30401 D88 2.03251 0.00931 0.00000 0.07759 0.07726 2.10977 Item Value Threshold Converged? Maximum Force 0.033187 0.000450 NO RMS Force 0.005659 0.000300 NO Maximum Displacement 0.190087 0.001800 NO RMS Displacement 0.031056 0.001200 NO Predicted change in Energy=-2.040779D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.721237 -1.350215 -1.693335 2 6 0 -2.341224 -1.405034 -1.786551 3 6 0 -3.560744 1.049920 -1.524000 4 6 0 -4.345790 -0.100579 -1.552845 5 1 0 -4.274751 -2.254276 -1.458472 6 1 0 -1.882118 -2.373843 -1.630769 7 1 0 -4.032543 2.000647 -1.305834 8 1 0 -5.370923 -0.050915 -1.195623 9 6 0 -1.552860 -0.247490 -2.400064 10 1 0 -1.052772 -0.395657 -3.355299 11 1 0 -0.765686 -0.214755 -1.617841 12 6 0 -2.237577 1.085121 -2.313053 13 1 0 -2.163266 1.639108 -3.246329 14 1 0 -1.722515 1.694869 -1.544930 15 6 0 -2.600045 0.688035 0.291889 16 6 0 -3.702743 -0.927604 1.550127 17 6 0 -1.835142 -0.514453 0.250458 18 1 0 -2.165286 1.625137 0.614833 19 1 0 -3.502201 -0.867999 2.626589 20 1 0 -4.620950 -1.492078 1.316100 21 1 0 -0.798729 -0.509631 0.544095 22 8 0 -2.637455 -1.577019 0.806625 23 8 0 -3.844102 0.400788 0.950210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384243 0.000000 3 C 2.411448 2.753718 0.000000 4 C 1.404063 2.403020 1.393118 0.000000 5 H 1.085756 2.137142 3.381097 2.156934 0.000000 6 H 2.105727 1.083345 3.814622 3.353130 2.401807 7 H 3.387528 3.832794 1.083546 2.138758 4.264543 8 H 2.158092 3.370743 2.143926 1.086725 2.474971 9 C 2.533244 1.528995 2.546047 2.922297 3.510339 10 H 3.285424 2.267140 3.425386 3.765618 4.175353 11 H 3.167057 1.981804 3.069292 3.582513 4.061845 12 C 2.918245 2.547316 1.540978 2.535421 4.003993 13 H 3.711484 3.380743 2.294886 3.264630 4.776321 14 H 3.645470 3.170265 1.948200 3.178878 4.702886 15 C 3.058210 2.961054 2.085991 2.659432 3.811246 16 C 3.270931 3.635257 3.658009 3.275044 3.337502 17 C 2.834463 2.280057 2.928083 3.118741 3.449509 18 H 4.074474 3.870341 2.617782 3.525836 4.878348 19 H 4.352270 4.594789 4.572662 4.332233 4.382502 20 H 3.144250 3.851126 3.956257 3.200442 2.898111 21 H 3.775411 2.934783 3.786548 4.140787 4.374562 22 O 2.734195 2.615701 3.631127 3.265789 2.875774 23 O 3.173238 3.606868 2.573593 2.601604 3.610619 6 7 8 9 10 6 H 0.000000 7 H 4.885292 0.000000 8 H 4.213918 2.452001 0.000000 9 C 2.285083 3.521404 4.008357 0.000000 10 H 2.752279 4.338389 4.840400 1.088355 0.000000 11 H 2.430689 3.959509 4.627452 1.110219 1.770284 12 C 3.543486 2.252683 3.515264 1.500753 2.163964 13 H 4.335072 2.718534 4.165409 2.155925 2.320633 14 H 4.072746 2.342413 4.059638 2.129036 2.845398 15 C 3.686072 2.515496 3.230558 3.036184 4.107362 16 C 3.940099 4.103650 3.330248 4.548468 5.600761 17 C 2.645477 3.684610 3.848086 2.678846 3.691571 18 H 4.595079 2.704925 4.045121 3.601583 4.591649 19 H 4.797639 4.896360 4.332326 5.426988 6.481188 20 H 4.118586 4.406801 2.991348 4.977153 5.979632 21 H 3.062524 4.492359 4.913451 3.050492 3.909322 22 O 2.673266 4.382744 3.716159 3.636873 4.607434 23 O 4.267249 2.772146 2.672044 4.110279 5.192616 11 12 13 14 15 11 H 0.000000 12 C 2.083137 0.000000 13 H 2.835845 1.087855 0.000000 14 H 2.137171 1.107743 1.758445 0.000000 15 C 2.797672 2.659846 3.689757 2.271053 0.000000 16 C 4.378411 4.595861 5.653671 4.514206 2.325811 17 C 2.173498 3.048307 4.119832 2.849072 1.425753 18 H 3.213863 2.978147 3.861188 2.205785 1.082344 19 H 5.092193 5.460221 6.524531 5.209333 2.947194 20 H 5.010252 5.049076 6.054775 5.171369 3.144195 21 H 2.182202 3.574466 4.565781 3.174465 2.177786 22 O 3.352210 4.120592 5.195648 4.131849 2.323106 23 O 4.055912 3.701097 4.687173 3.521577 1.436515 16 17 18 19 20 16 C 0.000000 17 C 2.312524 0.000000 18 H 3.123306 2.195362 0.000000 19 H 1.096604 2.924052 3.471344 0.000000 20 H 1.102952 3.138801 4.029776 1.832609 0.000000 21 H 3.101629 1.077218 2.535689 3.431323 4.021265 22 O 1.452369 1.442939 3.242458 2.136064 2.049642 23 O 1.464414 2.315867 2.104740 2.130015 2.078536 21 22 23 21 H 0.000000 22 O 2.142231 0.000000 23 O 3.204386 2.321279 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 -0.518539 -0.637830 1.517560 2 6 0 -0.963850 -1.374909 0.433798 3 6 0 -0.979445 1.373909 0.270341 4 6 0 -0.519073 0.763809 1.435078 5 1 0 0.066368 -1.127997 2.289885 6 1 0 -0.709784 -2.428008 0.425418 7 1 0 -0.876960 2.447509 0.165686 8 1 0 0.078186 1.342092 2.134965 9 6 0 -2.025956 -0.811675 -0.510936 10 1 0 -3.016035 -1.263458 -0.523302 11 1 0 -1.516111 -1.109964 -1.450973 12 6 0 -2.080077 0.687253 -0.561360 13 1 0 -3.103454 1.055480 -0.538171 14 1 0 -1.648519 1.021811 -1.525167 15 6 0 0.542473 0.730849 -1.003079 16 6 0 2.400431 -0.022013 0.176153 17 6 0 0.586312 -0.691443 -1.092155 18 1 0 0.501901 1.352889 -1.887889 19 1 0 3.336207 0.016456 -0.394272 20 1 0 2.564717 -0.075421 1.265492 21 1 0 0.580030 -1.176136 -2.054149 22 8 0 1.575905 -1.170151 -0.157480 23 8 0 1.560320 1.149782 -0.080009 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9184177 1.1390253 1.0551916 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 384.9585081422 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex2\exo\endo ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.001103 -0.004174 -0.000424 Ang= -0.50 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = 0.498440520577E-01 A.U. after 17 cycles NFock= 16 Conv=0.28D-08 -V/T= 1.0013 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 0.000525073 0.001367811 0.006108883 2 6 -0.001976238 0.009275653 -0.014523213 3 6 0.008083122 -0.006533216 -0.015895424 4 6 0.001259447 0.000003479 0.004551606 5 1 -0.002618608 -0.001595105 -0.002877498 6 1 0.009084477 0.001976409 -0.003036969 7 1 0.002490162 0.002993662 -0.000266857 8 1 -0.003460937 -0.000456781 -0.003610138 9 6 0.007928472 -0.025965297 0.024896603 10 1 -0.005864916 -0.009013636 -0.005379286 11 1 0.023908818 0.004826058 -0.009250926 12 6 -0.018970644 0.019640726 0.027922842 13 1 -0.013539614 0.000963947 -0.004312299 14 1 0.023269235 0.013640670 -0.009013965 15 6 -0.009445349 -0.021685312 0.013239531 16 6 -0.009569012 -0.003145970 -0.013100697 17 6 -0.033696601 0.002378167 0.017356647 18 1 -0.008994721 0.005116164 -0.012627723 19 1 0.005243518 0.003674330 -0.003702134 20 1 0.000704659 0.002096302 -0.000320607 21 1 -0.000172224 -0.013507587 -0.014134288 22 8 0.014196513 0.016531850 0.006963554 23 8 0.011615368 -0.002582322 0.011012358 ------------------------------------------------------------------- Cartesian Forces: Max 0.033696601 RMS 0.011759021 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023645334 RMS 0.004741354 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 --- -0.27410 -0.01045 -0.00411 0.00195 0.00328 Eigenvalues --- 0.00811 0.00962 0.01042 0.01293 0.01347 Eigenvalues --- 0.01592 0.01722 0.01795 0.02013 0.02155 Eigenvalues --- 0.02243 0.02330 0.02460 0.02763 0.02971 Eigenvalues --- 0.03358 0.03512 0.04169 0.04243 0.04841 Eigenvalues --- 0.04958 0.05384 0.05478 0.05898 0.05979 Eigenvalues --- 0.06389 0.07247 0.07728 0.07961 0.08587 Eigenvalues --- 0.08952 0.10295 0.10644 0.12061 0.13450 Eigenvalues --- 0.14459 0.14612 0.16259 0.19028 0.20121 Eigenvalues --- 0.20880 0.21648 0.22704 0.22958 0.23304 Eigenvalues --- 0.24329 0.26862 0.26986 0.27042 0.27754 Eigenvalues --- 0.28090 0.28663 0.28801 0.33092 0.43817 Eigenvalues --- 0.49050 0.55175 0.66170 Eigenvectors required to have negative eigenvalues: R6 R18 R7 A25 A29 1 -0.47942 0.24665 0.21450 -0.18034 -0.17919 D38 R2 A32 D58 R1 1 -0.17845 -0.17803 0.16611 -0.16279 0.15590 RFO step: Lambda0=1.150731418D-05 Lambda=-3.93239717D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.394 Iteration 1 RMS(Cart)= 0.03465613 RMS(Int)= 0.00130094 Iteration 2 RMS(Cart)= 0.00124379 RMS(Int)= 0.00069182 Iteration 3 RMS(Cart)= 0.00000102 RMS(Int)= 0.00069182 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00069182 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61584 0.00272 0.00000 0.00713 0.00692 2.62276 R2 2.65330 0.00038 0.00000 -0.00182 -0.00185 2.65145 R3 2.05178 0.00204 0.00000 0.00147 0.00147 2.05325 R4 2.04723 0.00165 0.00000 0.00273 0.00273 2.04996 R5 2.88938 -0.01316 0.00000 -0.02530 -0.02441 2.86497 R6 4.30868 -0.00288 0.00000 -0.14403 -0.14548 4.16320 R7 2.63261 0.00154 0.00000 -0.00709 -0.00691 2.62571 R8 2.04761 0.00149 0.00000 0.00235 0.00235 2.04996 R9 2.91203 -0.01540 0.00000 -0.04364 -0.04351 2.86851 R10 2.05361 0.00206 0.00000 0.00027 0.00027 2.05388 R11 2.05669 0.00325 0.00000 0.00611 0.00611 2.06280 R12 2.09801 0.00288 0.00000 -0.00048 0.00046 2.09847 R13 2.83601 0.02365 0.00000 0.02432 0.02459 2.86060 R14 4.10732 0.00960 0.00000 0.08888 0.08901 4.19633 R15 2.05575 0.00327 0.00000 0.00617 0.00617 2.06192 R16 2.09333 0.00377 0.00000 0.00530 0.00613 2.09947 R17 4.29167 0.01067 0.00000 0.07952 0.07923 4.37090 R18 2.69428 -0.00144 0.00000 -0.00136 -0.00118 2.69310 R19 2.04533 -0.00295 0.00000 -0.00680 -0.00680 2.03854 R20 2.71462 -0.00697 0.00000 -0.01477 -0.01496 2.69966 R21 2.07228 -0.00248 0.00000 0.00088 0.00088 2.07316 R22 2.08428 -0.00159 0.00000 -0.00342 -0.00342 2.08086 R23 2.74458 -0.00686 0.00000 0.00474 0.00479 2.74937 R24 2.76734 -0.01148 0.00000 -0.01445 -0.01509 2.75225 R25 2.03565 -0.00408 0.00000 -0.00399 -0.00399 2.03166 R26 2.72676 -0.01648 0.00000 -0.03704 -0.03664 2.69012 A1 2.07767 0.00079 0.00000 0.00032 0.00007 2.07774 A2 2.08269 0.00117 0.00000 0.00280 0.00280 2.08549 A3 2.08595 -0.00129 0.00000 0.00260 0.00257 2.08851 A4 2.03557 0.00282 0.00000 0.00585 0.00566 2.04123 A5 2.10723 0.00087 0.00000 0.00165 0.00168 2.10891 A6 1.71697 -0.00340 0.00000 0.00033 0.00049 1.71745 A7 2.11322 -0.00375 0.00000 -0.01712 -0.01776 2.09546 A8 1.69791 0.00176 0.00000 0.00430 0.00446 1.70237 A9 1.51910 0.00151 0.00000 0.03235 0.03211 1.55121 A10 2.07535 0.00225 0.00000 0.00576 0.00543 2.08078 A11 2.08533 0.00152 0.00000 0.01535 0.01548 2.10081 A12 2.04534 -0.00422 0.00000 -0.00764 -0.00811 2.03723 A13 2.07879 0.00029 0.00000 -0.00708 -0.00689 2.07189 A14 2.08653 -0.00068 0.00000 0.00306 0.00284 2.08937 A15 2.07948 0.00130 0.00000 0.00921 0.00906 2.08854 A16 2.07833 -0.00762 0.00000 -0.02819 -0.02891 2.04943 A17 1.67618 0.00695 0.00000 0.03784 0.03899 1.71517 A18 1.99735 -0.00183 0.00000 -0.00783 -0.00788 1.98946 A19 1.87194 -0.00117 0.00000 -0.01150 -0.01102 1.86092 A20 1.96212 0.00516 0.00000 0.00645 0.00621 1.96833 A21 1.83016 -0.00026 0.00000 0.01462 0.01331 1.84347 A22 1.82626 -0.00982 0.00000 -0.08096 -0.08081 1.74546 A23 1.98358 -0.00086 0.00000 0.00343 0.00303 1.98662 A24 2.10549 -0.00821 0.00000 -0.04084 -0.04120 2.06428 A25 1.62759 0.00668 0.00000 0.04405 0.04421 1.67179 A26 1.95119 0.00466 0.00000 0.00486 0.00455 1.95574 A27 1.89319 -0.00061 0.00000 -0.00524 -0.00529 1.88789 A28 1.85752 -0.00071 0.00000 0.00443 0.00484 1.86236 A29 1.70837 -0.01017 0.00000 -0.03520 -0.03582 1.67254 A30 1.71440 0.00207 0.00000 0.02493 0.02424 1.73864 A31 1.26849 -0.00609 0.00000 -0.05018 -0.04971 1.21878 A32 2.48805 0.00308 0.00000 -0.01653 -0.01755 2.47049 A33 2.12163 0.00664 0.00000 0.03671 0.03597 2.15760 A34 1.88523 -0.00144 0.00000 0.00656 0.00767 1.89291 A35 1.96520 -0.00263 0.00000 -0.00461 -0.00610 1.95910 A36 1.96963 0.00376 0.00000 0.01194 0.01197 1.98161 A37 1.97435 -0.00415 0.00000 -0.01856 -0.01860 1.95575 A38 1.95033 -0.00394 0.00000 -0.01153 -0.01154 1.93879 A39 1.84748 0.00344 0.00000 0.00840 0.00851 1.85599 A40 1.87231 0.00068 0.00000 0.00677 0.00682 1.87913 A41 1.84076 0.00055 0.00000 0.00452 0.00411 1.84487 A42 0.92118 -0.00009 0.00000 0.01970 0.01909 0.94027 A43 1.80937 0.00057 0.00000 0.03122 0.03070 1.84007 A44 2.04748 -0.00759 0.00000 -0.09562 -0.09585 1.95163 A45 1.50405 0.00321 0.00000 0.05295 0.05373 1.55778 A46 1.74433 0.00319 0.00000 -0.01562 -0.01734 1.72699 A47 1.32873 -0.00670 0.00000 -0.07803 -0.07479 1.25394 A48 2.35526 0.00139 0.00000 0.07597 0.07619 2.43145 A49 2.09957 0.00610 0.00000 0.03275 0.03250 2.13206 A50 1.88764 -0.00047 0.00000 0.00084 -0.00090 1.88675 A51 2.01883 -0.00285 0.00000 -0.01634 -0.01469 2.00414 A52 1.85030 0.00273 0.00000 0.00883 0.00942 1.85973 A53 1.86036 0.00044 0.00000 -0.00247 -0.00294 1.85742 D1 2.86795 0.00154 0.00000 0.04016 0.04007 2.90802 D2 -0.51932 0.00075 0.00000 -0.00497 -0.00522 -0.52454 D3 1.07826 0.00063 0.00000 0.03350 0.03317 1.11142 D4 0.01602 -0.00077 0.00000 0.01784 0.01794 0.03397 D5 2.91194 -0.00156 0.00000 -0.02728 -0.02735 2.88459 D6 -1.77367 -0.00168 0.00000 0.01119 0.01104 -1.76263 D7 0.01060 0.00029 0.00000 0.00823 0.00829 0.01889 D8 -2.83453 -0.00337 0.00000 -0.01287 -0.01268 -2.84721 D9 2.86198 0.00301 0.00000 0.03061 0.03050 2.89248 D10 0.01685 -0.00064 0.00000 0.00952 0.00952 0.02638 D11 -1.94443 0.00181 0.00000 0.04546 0.04497 -1.89946 D12 2.35631 0.00140 0.00000 0.04464 0.04388 2.40019 D13 0.44778 -0.00141 0.00000 0.01059 0.01060 0.45839 D14 0.94050 0.00195 0.00000 0.00170 0.00170 0.94220 D15 -1.04194 0.00155 0.00000 0.00088 0.00061 -1.04134 D16 -2.95047 -0.00127 0.00000 -0.03317 -0.03267 -2.98314 D17 2.62859 0.00484 0.00000 0.02584 0.02514 2.65373 D18 0.64615 0.00444 0.00000 0.02502 0.02405 0.67020 D19 -1.26238 0.00162 0.00000 -0.00903 -0.00923 -1.27161 D20 -2.49980 -0.00277 0.00000 -0.00304 -0.00274 -2.50254 D21 -0.89058 0.00085 0.00000 -0.04216 -0.04281 -0.93339 D22 3.03245 -0.00180 0.00000 -0.03642 -0.03625 2.99620 D23 0.99027 0.00113 0.00000 -0.02866 -0.02843 0.96184 D24 1.71700 -0.00534 0.00000 -0.01018 -0.00978 1.70722 D25 -2.95697 -0.00172 0.00000 -0.04930 -0.04985 -3.00682 D26 0.96606 -0.00438 0.00000 -0.04357 -0.04329 0.92277 D27 -1.07612 -0.00145 0.00000 -0.03581 -0.03547 -1.11159 D28 -0.39422 -0.00177 0.00000 0.00319 0.00382 -0.39040 D29 1.21500 0.00185 0.00000 -0.03593 -0.03625 1.17874 D30 -1.14516 -0.00080 0.00000 -0.03020 -0.02969 -1.17485 D31 3.09585 0.00212 0.00000 -0.02244 -0.02188 3.07397 D32 -3.02439 -0.00239 0.00000 0.02026 0.02048 -3.00391 D33 -0.17806 0.00091 0.00000 0.04024 0.04039 -0.13767 D34 0.54035 -0.00019 0.00000 -0.01293 -0.01277 0.52758 D35 -2.89650 0.00311 0.00000 0.00704 0.00713 -2.88937 D36 -0.56181 0.00042 0.00000 0.01668 0.01655 -0.54526 D37 1.82797 -0.00315 0.00000 -0.02242 -0.02197 1.80600 D38 -2.51306 -0.00200 0.00000 -0.00006 -0.00075 -2.51381 D39 2.99581 0.00107 0.00000 -0.01903 -0.01895 2.97686 D40 -0.89760 -0.00250 0.00000 -0.05813 -0.05747 -0.95507 D41 1.04456 -0.00135 0.00000 -0.03576 -0.03625 1.00830 D42 -0.71015 -0.00034 0.00000 0.03556 0.03421 -0.67595 D43 -2.85689 0.00535 0.00000 0.05365 0.05259 -2.80430 D44 1.33695 0.00010 0.00000 0.04432 0.04405 1.38101 D45 0.07704 0.00054 0.00000 -0.01803 -0.01787 0.05916 D46 -2.37929 0.00915 0.00000 0.03751 0.03812 -2.34117 D47 1.86107 0.00770 0.00000 0.03253 0.03286 1.89392 D48 2.51892 -0.00773 0.00000 -0.06502 -0.06538 2.45353 D49 0.06259 0.00088 0.00000 -0.00948 -0.00939 0.05320 D50 -1.98024 -0.00057 0.00000 -0.01446 -0.01465 -1.99489 D51 -1.73626 -0.00671 0.00000 -0.06687 -0.06746 -1.80371 D52 2.09060 0.00191 0.00000 -0.01133 -0.01146 2.07914 D53 0.04777 0.00046 0.00000 -0.01632 -0.01673 0.03105 D54 0.57755 -0.00271 0.00000 -0.02324 -0.02191 0.55564 D55 -1.16218 -0.00105 0.00000 -0.07499 -0.07323 -1.23541 D56 3.04469 -0.00634 0.00000 -0.10672 -0.10919 2.93550 D57 1.07978 0.00406 0.00000 -0.01838 -0.01605 1.06374 D58 0.68824 0.00019 0.00000 0.02773 0.02821 0.71645 D59 -1.34108 -0.00143 0.00000 0.00759 0.00810 -1.33298 D60 2.84006 -0.00621 0.00000 0.00218 0.00287 2.84293 D61 1.30811 0.00315 0.00000 -0.05267 -0.05238 1.25574 D62 -2.87041 0.00963 0.00000 -0.02029 -0.02050 -2.89091 D63 -1.04199 -0.00234 0.00000 -0.09186 -0.09098 -1.13297 D64 -1.02711 -0.00148 0.00000 0.04208 0.04328 -0.98382 D65 -0.08659 -0.00100 0.00000 0.06090 0.06012 -0.02648 D66 1.30378 -0.00654 0.00000 -0.03608 -0.03657 1.26721 D67 -2.60542 -0.00502 0.00000 -0.02564 -0.02529 -2.63071 D68 -2.33051 0.00455 0.00000 0.08676 0.08823 -2.24227 D69 -1.38999 0.00503 0.00000 0.10558 0.10507 -1.28493 D70 0.00039 -0.00051 0.00000 0.00860 0.00838 0.00876 D71 2.37437 0.00101 0.00000 0.01904 0.01965 2.39403 D72 1.64229 0.00358 0.00000 0.04974 0.05068 1.69297 D73 2.58281 0.00406 0.00000 0.06856 0.06751 2.65032 D74 -2.31000 -0.00148 0.00000 -0.02842 -0.02918 -2.33918 D75 0.06399 0.00004 0.00000 -0.01798 -0.01790 0.04609 D76 2.50771 0.00466 0.00000 0.03824 0.03683 2.54454 D77 0.19976 -0.00216 0.00000 -0.00603 -0.00633 0.19342 D78 -2.19159 -0.00781 0.00000 -0.06032 -0.06025 -2.25183 D79 -1.71647 0.00396 0.00000 -0.01574 -0.01576 -1.73222 D80 2.40128 -0.00058 0.00000 -0.02497 -0.02496 2.37632 D81 0.42019 -0.00304 0.00000 -0.03809 -0.03815 0.38204 D82 1.76848 -0.00308 0.00000 0.00391 0.00396 1.77244 D83 -2.34723 -0.00044 0.00000 0.01614 0.01621 -2.33102 D84 -0.38353 0.00399 0.00000 0.03058 0.03074 -0.35278 D85 -2.10415 0.00075 0.00000 -0.01327 -0.01346 -2.11761 D86 -2.49847 -0.00426 0.00000 -0.02170 -0.02302 -2.52149 D87 -0.30401 0.00237 0.00000 0.03660 0.03648 -0.26754 D88 2.10977 0.00817 0.00000 0.07028 0.06961 2.17937 Item Value Threshold Converged? Maximum Force 0.023645 0.000450 NO RMS Force 0.004741 0.000300 NO Maximum Displacement 0.218713 0.001800 NO RMS Displacement 0.034743 0.001200 NO Predicted change in Energy=-1.588463D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.699366 -1.348096 -1.685639 2 6 0 -2.313777 -1.382393 -1.758048 3 6 0 -3.572928 1.047252 -1.549083 4 6 0 -4.344817 -0.107942 -1.567045 5 1 0 -4.246498 -2.261809 -1.470389 6 1 0 -1.838170 -2.348162 -1.624412 7 1 0 -4.047257 1.997718 -1.329090 8 1 0 -5.379650 -0.068610 -1.237116 9 6 0 -1.539086 -0.232800 -2.371871 10 1 0 -1.066895 -0.405342 -3.340804 11 1 0 -0.719513 -0.175491 -1.624785 12 6 0 -2.252998 1.099937 -2.296871 13 1 0 -2.217553 1.637691 -3.245613 14 1 0 -1.726872 1.733264 -1.550959 15 6 0 -2.587048 0.665843 0.311994 16 6 0 -3.718432 -0.908521 1.568935 17 6 0 -1.866725 -0.561548 0.236918 18 1 0 -2.138687 1.605169 0.595429 19 1 0 -3.490456 -0.861212 2.641012 20 1 0 -4.655004 -1.441123 1.341602 21 1 0 -0.819065 -0.625368 0.469705 22 8 0 -2.671229 -1.582753 0.816927 23 8 0 -3.818636 0.426379 0.995184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387904 0.000000 3 C 2.402567 2.744504 0.000000 4 C 1.403087 2.405375 1.389463 0.000000 5 H 1.086534 2.142786 3.377836 2.158275 0.000000 6 H 2.113748 1.084791 3.813646 3.362314 2.414792 7 H 3.382695 3.822840 1.084791 2.139853 4.266525 8 H 2.159076 3.375940 2.146326 1.086867 2.479631 9 C 2.526185 1.516077 2.540084 2.921551 3.501375 10 H 3.249348 2.239298 3.405950 3.738909 4.129745 11 H 3.202848 2.004008 3.105287 3.626393 4.100754 12 C 2.908342 2.540863 1.517952 2.523356 3.994803 13 H 3.680246 3.367939 2.250305 3.223364 4.740689 14 H 3.661101 3.177210 1.969401 3.200615 4.723941 15 C 3.046923 2.924897 2.140336 2.686872 3.808124 16 C 3.284180 3.642310 3.683511 3.296612 3.368639 17 C 2.770100 2.203072 2.947739 3.098544 3.386606 18 H 4.044844 3.807235 2.639555 3.532428 4.864564 19 H 4.358968 4.583441 4.604990 4.359482 4.408728 20 H 3.175859 3.884923 3.964714 3.214625 2.957650 21 H 3.669330 2.787496 3.802227 4.104510 4.264880 22 O 2.715688 2.607376 3.650752 3.264856 2.859091 23 O 3.217110 3.621677 2.630428 2.669716 3.672665 6 7 8 9 10 6 H 0.000000 7 H 4.884051 0.000000 8 H 4.229472 2.460375 0.000000 9 C 2.263383 3.514758 4.008062 0.000000 10 H 2.704703 4.324841 4.810275 1.091589 0.000000 11 H 2.443746 3.985493 4.677455 1.110461 1.765851 12 C 3.537467 2.227549 3.502076 1.513765 2.182316 13 H 4.319635 2.674041 4.116355 2.173126 2.346712 14 H 4.083604 2.345922 4.085099 2.138824 2.865790 15 C 3.659879 2.568901 3.276856 3.018098 4.098931 16 C 3.975602 4.117389 3.367345 4.553691 5.602622 17 C 2.580184 3.709035 3.841406 2.649755 3.669362 18 H 4.543878 2.738705 4.082106 3.541542 4.548057 19 H 4.809876 4.923943 4.386017 5.415879 6.470208 20 H 4.189810 4.396314 3.009765 4.995886 5.989348 21 H 2.896881 4.531828 4.901240 2.957549 3.824894 22 O 2.690719 4.395294 3.721191 3.643151 4.609437 23 O 4.299140 2.814893 2.768563 4.119214 5.202368 11 12 13 14 15 11 H 0.000000 12 C 2.104755 0.000000 13 H 2.856367 1.091121 0.000000 14 H 2.159530 1.110989 1.766848 0.000000 15 C 2.818979 2.665746 3.706424 2.312982 0.000000 16 C 4.441924 4.596287 5.649398 4.547425 2.310530 17 C 2.220602 3.054476 4.133733 2.912426 1.425129 18 H 3.180276 2.938320 3.841989 2.189288 1.078747 19 H 5.132773 5.455282 6.520517 5.235853 2.927861 20 H 5.088160 5.046296 6.038444 5.197846 3.126635 21 H 2.144572 3.561852 4.569550 3.235791 2.194964 22 O 3.428051 4.131280 5.203970 4.182662 2.306129 23 O 4.102566 3.707092 4.692026 3.544894 1.428601 16 17 18 19 20 16 C 0.000000 17 C 2.307266 0.000000 18 H 3.124410 2.212952 0.000000 19 H 1.097069 2.916500 3.477747 0.000000 20 H 1.101142 3.125457 4.021010 1.838732 0.000000 21 H 3.113649 1.075107 2.594707 3.450584 4.017473 22 O 1.454902 1.423550 3.239677 2.125804 2.056869 23 O 1.456429 2.315367 2.090832 2.115264 2.075351 21 22 23 21 H 0.000000 22 O 2.113684 0.000000 23 O 3.221758 2.320545 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 -0.525551 -0.625805 1.508667 2 6 0 -0.956350 -1.363839 0.415051 3 6 0 -1.009031 1.376421 0.271871 4 6 0 -0.540574 0.775194 1.433629 5 1 0 0.042014 -1.116137 2.294797 6 1 0 -0.726600 -2.424020 0.415996 7 1 0 -0.905576 2.449616 0.152203 8 1 0 0.035175 1.359075 2.146984 9 6 0 -2.013529 -0.816716 -0.523840 10 1 0 -3.002386 -1.277852 -0.490929 11 1 0 -1.550212 -1.126800 -1.484209 12 6 0 -2.073159 0.695187 -0.569395 13 1 0 -3.097162 1.066885 -0.507724 14 1 0 -1.670998 1.028345 -1.549992 15 6 0 0.554482 0.689791 -1.018480 16 6 0 2.409505 0.007804 0.178321 17 6 0 0.586948 -0.734949 -1.025872 18 1 0 0.472398 1.290018 -1.911053 19 1 0 3.337003 0.013966 -0.407572 20 1 0 2.576860 0.008677 1.266671 21 1 0 0.538552 -1.303717 -1.936924 22 8 0 1.589655 -1.159304 -0.108813 23 8 0 1.579656 1.160980 -0.142181 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9291624 1.1373533 1.0492783 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 384.9938511778 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex2\exo\endo ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999962 0.008553 0.001447 -0.001301 Ang= 1.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = 0.348845699594E-01 A.U. after 15 cycles NFock= 14 Conv=0.46D-08 -V/T= 1.0009 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 -0.000522641 -0.000360668 0.004342606 2 6 -0.003417984 0.004468605 -0.007033877 3 6 0.000529033 -0.005306192 -0.008693698 4 6 0.000072513 -0.000524632 0.004128060 5 1 -0.001844312 -0.001105928 -0.002505407 6 1 0.007283354 0.001469847 -0.002575408 7 1 0.001642320 0.002367023 0.000753911 8 1 -0.002503477 -0.000356965 -0.003274325 9 6 0.009283243 -0.014809370 0.018676962 10 1 -0.005875470 -0.006347888 -0.004518488 11 1 0.020186463 0.005289620 -0.009141878 12 6 -0.006893437 0.014650243 0.020123762 13 1 -0.009973754 -0.000343859 -0.003658530 14 1 0.019354237 0.011575141 -0.009500433 15 6 -0.006181324 -0.017282730 0.010704926 16 6 -0.008590655 -0.004791656 -0.009545544 17 6 -0.026717850 0.008663424 0.011069590 18 1 -0.007349685 0.004418428 -0.011517865 19 1 0.004130639 0.002372916 -0.002749608 20 1 0.000582769 0.001411676 -0.000508329 21 1 0.000148059 -0.010460229 -0.013026317 22 8 0.007098214 0.005614613 0.011028918 23 8 0.009559743 -0.000611417 0.007420971 ------------------------------------------------------------------- Cartesian Forces: Max 0.026717850 RMS 0.008836138 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015431423 RMS 0.003440400 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 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.27263 -0.00769 -0.00528 0.00224 0.00331 Eigenvalues --- 0.00826 0.00952 0.01063 0.01312 0.01329 Eigenvalues --- 0.01561 0.01667 0.01783 0.02005 0.02151 Eigenvalues --- 0.02228 0.02325 0.02482 0.02755 0.02979 Eigenvalues --- 0.03328 0.03502 0.04111 0.04230 0.04828 Eigenvalues --- 0.04941 0.05373 0.05543 0.05916 0.05965 Eigenvalues --- 0.06376 0.07228 0.07728 0.07950 0.08604 Eigenvalues --- 0.08936 0.10276 0.10634 0.12131 0.13495 Eigenvalues --- 0.14436 0.14624 0.16248 0.19008 0.20765 Eigenvalues --- 0.20957 0.21564 0.22707 0.23032 0.23313 Eigenvalues --- 0.24292 0.26855 0.26986 0.27036 0.27769 Eigenvalues --- 0.28087 0.28652 0.28799 0.33139 0.43808 Eigenvalues --- 0.49043 0.55155 0.66165 Eigenvectors required to have negative eigenvalues: R6 R18 R7 A29 R2 1 -0.49153 0.24949 0.21675 -0.17681 -0.17662 A25 D38 D58 A32 R1 1 -0.17603 -0.17507 -0.16162 0.16090 0.15504 RFO step: Lambda0=8.769670821D-05 Lambda=-3.05094245D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.386 Iteration 1 RMS(Cart)= 0.03343961 RMS(Int)= 0.00125300 Iteration 2 RMS(Cart)= 0.00113048 RMS(Int)= 0.00067587 Iteration 3 RMS(Cart)= 0.00000098 RMS(Int)= 0.00067587 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62276 0.00276 0.00000 0.00308 0.00292 2.62568 R2 2.65145 0.00046 0.00000 0.00263 0.00261 2.65406 R3 2.05325 0.00136 0.00000 0.00113 0.00113 2.05438 R4 2.04996 0.00157 0.00000 0.00333 0.00333 2.05329 R5 2.86497 -0.00529 0.00000 0.00171 0.00256 2.86753 R6 4.16320 -0.00409 0.00000 -0.14781 -0.14919 4.01401 R7 2.62571 0.00216 0.00000 -0.01088 -0.01074 2.61497 R8 2.04996 0.00151 0.00000 0.00115 0.00115 2.05111 R9 2.86851 -0.00381 0.00000 -0.00019 -0.00004 2.86847 R10 2.05388 0.00138 0.00000 0.00043 0.00043 2.05431 R11 2.06280 0.00247 0.00000 0.00544 0.00544 2.06824 R12 2.09847 0.00199 0.00000 -0.00123 -0.00032 2.09815 R13 2.86060 0.01543 0.00000 0.01785 0.01814 2.87874 R14 4.19633 0.00978 0.00000 0.09898 0.09909 4.29542 R15 2.06192 0.00269 0.00000 0.00624 0.00624 2.06816 R16 2.09947 0.00170 0.00000 0.00335 0.00412 2.10358 R17 4.37090 0.00948 0.00000 0.09654 0.09624 4.46715 R18 2.69310 -0.00259 0.00000 -0.02687 -0.02675 2.66636 R19 2.03854 -0.00223 0.00000 -0.00593 -0.00593 2.03260 R20 2.69966 -0.00436 0.00000 -0.02322 -0.02332 2.67635 R21 2.07316 -0.00173 0.00000 0.00048 0.00048 2.07364 R22 2.08086 -0.00107 0.00000 -0.00241 -0.00241 2.07845 R23 2.74937 -0.00591 0.00000 -0.01789 -0.01802 2.73135 R24 2.75225 -0.00555 0.00000 0.00477 0.00427 2.75652 R25 2.03166 -0.00206 0.00000 -0.00062 -0.00062 2.03104 R26 2.69012 -0.00340 0.00000 0.04239 0.04273 2.73285 A1 2.07774 0.00057 0.00000 0.00022 0.00007 2.07780 A2 2.08549 0.00094 0.00000 0.00277 0.00277 2.08827 A3 2.08851 -0.00109 0.00000 0.00050 0.00052 2.08903 A4 2.04123 0.00175 0.00000 0.00457 0.00425 2.04548 A5 2.10891 0.00129 0.00000 0.00011 -0.00007 2.10884 A6 1.71745 -0.00275 0.00000 0.00651 0.00684 1.72430 A7 2.09546 -0.00313 0.00000 -0.01790 -0.01853 2.07693 A8 1.70237 0.00214 0.00000 0.00751 0.00763 1.70999 A9 1.55121 0.00075 0.00000 0.02998 0.02963 1.58084 A10 2.08078 0.00136 0.00000 0.00871 0.00834 2.08912 A11 2.10081 0.00097 0.00000 0.01373 0.01376 2.11458 A12 2.03723 -0.00262 0.00000 -0.00810 -0.00863 2.02860 A13 2.07189 0.00032 0.00000 -0.00183 -0.00167 2.07022 A14 2.08937 -0.00052 0.00000 -0.00085 -0.00105 2.08833 A15 2.08854 0.00087 0.00000 0.00709 0.00698 2.09552 A16 2.04943 -0.00576 0.00000 -0.02829 -0.02902 2.02041 A17 1.71517 0.00573 0.00000 0.03670 0.03772 1.75289 A18 1.98946 -0.00134 0.00000 -0.00556 -0.00555 1.98391 A19 1.86092 -0.00046 0.00000 -0.00575 -0.00525 1.85567 A20 1.96833 0.00329 0.00000 0.00325 0.00303 1.97136 A21 1.84347 -0.00047 0.00000 0.00943 0.00820 1.85167 A22 1.74546 -0.00839 0.00000 -0.07988 -0.07946 1.66600 A23 1.98662 -0.00128 0.00000 -0.00236 -0.00283 1.98379 A24 2.06428 -0.00561 0.00000 -0.03478 -0.03507 2.02921 A25 1.67179 0.00559 0.00000 0.04530 0.04529 1.71708 A26 1.95574 0.00289 0.00000 0.00233 0.00192 1.95766 A27 1.88789 -0.00007 0.00000 -0.00153 -0.00131 1.88658 A28 1.86236 -0.00063 0.00000 0.00108 0.00137 1.86373 A29 1.67254 -0.00893 0.00000 -0.03559 -0.03614 1.63640 A30 1.73864 0.00210 0.00000 0.02017 0.01981 1.75845 A31 1.21878 -0.00570 0.00000 -0.05471 -0.05409 1.16468 A32 2.47049 0.00255 0.00000 -0.02764 -0.02835 2.44214 A33 2.15760 0.00533 0.00000 0.04169 0.04064 2.19824 A34 1.89291 -0.00164 0.00000 0.01507 0.01581 1.90871 A35 1.95910 -0.00156 0.00000 -0.00491 -0.00730 1.95180 A36 1.98161 0.00296 0.00000 0.01180 0.01181 1.99342 A37 1.95575 -0.00327 0.00000 -0.01321 -0.01345 1.94229 A38 1.93879 -0.00304 0.00000 -0.01630 -0.01622 1.92257 A39 1.85599 0.00250 0.00000 0.01476 0.01505 1.87104 A40 1.87913 0.00116 0.00000 0.00072 0.00065 1.87978 A41 1.84487 -0.00018 0.00000 0.00325 0.00288 1.84774 A42 0.94027 0.00086 0.00000 0.02111 0.02038 0.96065 A43 1.84007 0.00030 0.00000 0.03180 0.03160 1.87167 A44 1.95163 -0.00604 0.00000 -0.08647 -0.08681 1.86482 A45 1.55778 0.00226 0.00000 0.04641 0.04713 1.60491 A46 1.72699 0.00141 0.00000 -0.01226 -0.01362 1.71337 A47 1.25394 -0.00553 0.00000 -0.06190 -0.05833 1.19561 A48 2.43145 0.00189 0.00000 0.07111 0.07114 2.50258 A49 2.13206 0.00464 0.00000 0.03664 0.03661 2.16868 A50 1.88675 -0.00008 0.00000 -0.00800 -0.00949 1.87726 A51 2.00414 -0.00197 0.00000 -0.01776 -0.01612 1.98802 A52 1.85973 0.00111 0.00000 0.00011 0.00050 1.86022 A53 1.85742 0.00228 0.00000 0.00359 0.00343 1.86085 D1 2.90802 0.00105 0.00000 0.03970 0.03977 2.94779 D2 -0.52454 0.00017 0.00000 -0.01314 -0.01326 -0.53780 D3 1.11142 -0.00036 0.00000 0.02620 0.02594 1.13736 D4 0.03397 -0.00055 0.00000 0.02511 0.02530 0.05926 D5 2.88459 -0.00143 0.00000 -0.02773 -0.02774 2.85686 D6 -1.76263 -0.00197 0.00000 0.01161 0.01146 -1.75117 D7 0.01889 0.00015 0.00000 0.01033 0.01043 0.02933 D8 -2.84721 -0.00271 0.00000 -0.00860 -0.00841 -2.85562 D9 2.89248 0.00208 0.00000 0.02530 0.02527 2.91775 D10 0.02638 -0.00078 0.00000 0.00637 0.00642 0.03280 D11 -1.89946 0.00197 0.00000 0.05620 0.05575 -1.84371 D12 2.40019 0.00113 0.00000 0.05085 0.05025 2.45044 D13 0.45839 -0.00095 0.00000 0.02231 0.02230 0.48068 D14 0.94220 0.00190 0.00000 0.00556 0.00561 0.94781 D15 -1.04134 0.00106 0.00000 0.00020 0.00011 -1.04123 D16 -2.98314 -0.00102 0.00000 -0.02834 -0.02784 -3.01098 D17 2.65373 0.00462 0.00000 0.03057 0.02984 2.68356 D18 0.67020 0.00379 0.00000 0.02522 0.02433 0.69453 D19 -1.27161 0.00171 0.00000 -0.00333 -0.00362 -1.27523 D20 -2.50254 -0.00204 0.00000 0.00003 0.00017 -2.50237 D21 -0.93339 -0.00024 0.00000 -0.03290 -0.03360 -0.96699 D22 2.99620 -0.00192 0.00000 -0.04038 -0.03994 2.95626 D23 0.96184 0.00035 0.00000 -0.02539 -0.02527 0.93656 D24 1.70722 -0.00374 0.00000 -0.00803 -0.00778 1.69944 D25 -3.00682 -0.00193 0.00000 -0.04096 -0.04155 -3.04837 D26 0.92277 -0.00361 0.00000 -0.04844 -0.04790 0.87488 D27 -1.11159 -0.00134 0.00000 -0.03345 -0.03323 -1.14482 D28 -0.39040 -0.00080 0.00000 0.00539 0.00584 -0.38456 D29 1.17874 0.00101 0.00000 -0.02754 -0.02792 1.15082 D30 -1.17485 -0.00067 0.00000 -0.03502 -0.03427 -1.20912 D31 3.07397 0.00160 0.00000 -0.02003 -0.01960 3.05437 D32 -3.00391 -0.00166 0.00000 0.02351 0.02375 -2.98016 D33 -0.13767 0.00098 0.00000 0.04116 0.04138 -0.09630 D34 0.52758 -0.00022 0.00000 -0.01626 -0.01619 0.51139 D35 -2.88937 0.00241 0.00000 0.00138 0.00144 -2.88793 D36 -0.54526 0.00034 0.00000 0.02692 0.02683 -0.51842 D37 1.80600 -0.00300 0.00000 -0.01227 -0.01187 1.79413 D38 -2.51381 -0.00212 0.00000 0.00572 0.00510 -2.50871 D39 2.97686 0.00091 0.00000 -0.01538 -0.01525 2.96161 D40 -0.95507 -0.00243 0.00000 -0.05457 -0.05395 -1.00903 D41 1.00830 -0.00155 0.00000 -0.03658 -0.03699 0.97132 D42 -0.67595 0.00000 0.00000 0.03271 0.03147 -0.64448 D43 -2.80430 0.00398 0.00000 0.04974 0.04871 -2.75558 D44 1.38101 0.00065 0.00000 0.04404 0.04367 1.42468 D45 0.05916 0.00042 0.00000 -0.03019 -0.02994 0.02923 D46 -2.34117 0.00728 0.00000 0.02333 0.02389 -2.31728 D47 1.89392 0.00642 0.00000 0.02161 0.02192 1.91584 D48 2.45353 -0.00634 0.00000 -0.07656 -0.07679 2.37675 D49 0.05320 0.00052 0.00000 -0.02305 -0.02296 0.03024 D50 -1.99489 -0.00034 0.00000 -0.02476 -0.02493 -2.01983 D51 -1.80371 -0.00548 0.00000 -0.07609 -0.07654 -1.88026 D52 2.07914 0.00138 0.00000 -0.02258 -0.02272 2.05642 D53 0.03105 0.00052 0.00000 -0.02429 -0.02469 0.00636 D54 0.55564 -0.00144 0.00000 -0.01579 -0.01461 0.54103 D55 -1.23541 -0.00081 0.00000 -0.06385 -0.06251 -1.29792 D56 2.93550 -0.00536 0.00000 -0.10678 -0.10895 2.82654 D57 1.06374 0.00379 0.00000 -0.01172 -0.00952 1.05422 D58 0.71645 -0.00067 0.00000 0.02965 0.03008 0.74653 D59 -1.33298 -0.00161 0.00000 0.01352 0.01383 -1.31915 D60 2.84293 -0.00464 0.00000 0.01099 0.01150 2.85443 D61 1.25574 0.00284 0.00000 -0.04700 -0.04686 1.20888 D62 -2.89091 0.00802 0.00000 -0.00739 -0.00754 -2.89844 D63 -1.13297 -0.00175 0.00000 -0.07789 -0.07677 -1.20974 D64 -0.98382 -0.00188 0.00000 0.03262 0.03356 -0.95026 D65 -0.02648 -0.00066 0.00000 0.05169 0.05076 0.02428 D66 1.26721 -0.00641 0.00000 -0.02945 -0.02986 1.23735 D67 -2.63071 -0.00444 0.00000 -0.02685 -0.02641 -2.65712 D68 -2.24227 0.00381 0.00000 0.08690 0.08841 -2.15386 D69 -1.28493 0.00503 0.00000 0.10597 0.10560 -1.17932 D70 0.00876 -0.00071 0.00000 0.02483 0.02499 0.03375 D71 2.39403 0.00126 0.00000 0.02742 0.02844 2.42246 D72 1.69297 0.00247 0.00000 0.02918 0.02993 1.72291 D73 2.65032 0.00368 0.00000 0.04825 0.04712 2.69745 D74 -2.33918 -0.00206 0.00000 -0.03289 -0.03349 -2.37267 D75 0.04609 -0.00009 0.00000 -0.03030 -0.03004 0.01605 D76 2.54454 0.00391 0.00000 0.03734 0.03610 2.58064 D77 0.19342 -0.00195 0.00000 0.00566 0.00568 0.19911 D78 -2.25183 -0.00656 0.00000 -0.06666 -0.06588 -2.31771 D79 -1.73222 0.00229 0.00000 -0.01305 -0.01287 -1.74509 D80 2.37632 -0.00107 0.00000 -0.02968 -0.02948 2.34683 D81 0.38204 -0.00341 0.00000 -0.03845 -0.03829 0.34375 D82 1.77244 -0.00272 0.00000 -0.00579 -0.00549 1.76695 D83 -2.33102 -0.00019 0.00000 -0.00117 -0.00084 -2.33186 D84 -0.35278 0.00309 0.00000 0.01749 0.01800 -0.33478 D85 -2.11761 0.00099 0.00000 -0.00760 -0.00763 -2.12524 D86 -2.52149 -0.00328 0.00000 -0.01705 -0.01810 -2.53960 D87 -0.26754 0.00207 0.00000 0.04092 0.04074 -0.22679 D88 2.17937 0.00699 0.00000 0.06925 0.06903 2.24840 Item Value Threshold Converged? Maximum Force 0.015431 0.000450 NO RMS Force 0.003440 0.000300 NO Maximum Displacement 0.193195 0.001800 NO RMS Displacement 0.033565 0.001200 NO Predicted change in Energy=-1.219906D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.679188 -1.347327 -1.673187 2 6 0 -2.290664 -1.361348 -1.721895 3 6 0 -3.593638 1.046639 -1.570616 4 6 0 -4.345798 -0.114849 -1.577493 5 1 0 -4.219575 -2.268892 -1.471817 6 1 0 -1.799478 -2.323951 -1.609063 7 1 0 -4.071324 1.995299 -1.347122 8 1 0 -5.389058 -0.089890 -1.272924 9 6 0 -1.522944 -0.212812 -2.349646 10 1 0 -1.087258 -0.413294 -3.333434 11 1 0 -0.671229 -0.129830 -1.642223 12 6 0 -2.256628 1.120688 -2.285477 13 1 0 -2.250080 1.642285 -3.247588 14 1 0 -1.721486 1.775207 -1.561344 15 6 0 -2.566180 0.636618 0.330265 16 6 0 -3.735836 -0.901811 1.587413 17 6 0 -1.889873 -0.596690 0.218867 18 1 0 -2.116657 1.583882 0.570170 19 1 0 -3.486344 -0.854309 2.654938 20 1 0 -4.696021 -1.392174 1.369929 21 1 0 -0.837578 -0.727603 0.394041 22 8 0 -2.717610 -1.605965 0.841445 23 8 0 -3.786212 0.442207 1.022744 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389449 0.000000 3 C 2.397689 2.742085 0.000000 4 C 1.404467 2.407943 1.383780 0.000000 5 H 1.087130 2.146363 3.375546 2.160324 0.000000 6 H 2.119249 1.086554 3.818556 3.371183 2.424611 7 H 3.381307 3.818153 1.085398 2.140358 4.268589 8 H 2.159864 3.379087 2.145659 1.087095 2.480988 9 C 2.528658 1.517433 2.545757 2.928195 3.502838 10 H 3.216666 2.223522 3.394242 3.713554 4.089043 11 H 3.245161 2.036063 3.151140 3.675170 4.146732 12 C 2.913704 2.545444 1.517928 2.528325 4.000557 13 H 3.668633 3.369155 2.229838 3.204493 4.725419 14 H 3.687184 3.191821 2.008943 3.234129 4.754283 15 C 3.031278 2.877350 2.199349 2.715011 3.797790 16 C 3.291383 3.640222 3.713465 3.317829 3.385528 17 C 2.710160 2.124122 2.967422 3.080690 3.328992 18 H 4.008258 3.736070 2.655761 3.530894 4.841058 19 H 4.360381 4.565459 4.634698 4.381659 4.423662 20 H 3.208818 3.917406 3.976161 3.231332 3.011836 21 H 3.568225 2.643913 3.821476 4.070629 4.158714 22 O 2.704607 2.610141 3.690768 3.275009 2.836645 23 O 3.237580 3.608673 2.669820 2.717477 3.709541 6 7 8 9 10 6 H 0.000000 7 H 4.887312 0.000000 8 H 4.241356 2.467780 0.000000 9 C 2.254295 3.517819 4.015131 0.000000 10 H 2.670454 4.318728 4.780771 1.094465 0.000000 11 H 2.467430 4.020436 4.732429 1.110294 1.764548 12 C 3.540065 2.222291 3.507546 1.523362 2.195163 13 H 4.314955 2.655809 4.093032 2.185501 2.363247 14 H 4.100178 2.369825 4.124665 2.147803 2.886536 15 C 3.621298 2.631559 3.326661 2.998632 4.088058 16 C 3.998678 4.137305 3.402042 4.568593 5.609666 17 C 2.516532 3.732219 3.837523 2.622835 3.646460 18 H 4.485623 2.768754 4.111826 3.479357 4.504054 19 H 4.815296 4.947621 4.430888 5.414086 6.466120 20 H 4.258235 4.387207 3.026700 5.029369 6.008577 21 H 2.736056 4.571975 4.888908 2.874466 3.749027 22 O 2.713570 4.426225 3.729031 3.681191 4.637901 23 O 4.304085 2.847745 2.849971 4.113933 5.195433 11 12 13 14 15 11 H 0.000000 12 C 2.119212 0.000000 13 H 2.865373 1.094424 0.000000 14 H 2.176866 1.113168 1.772146 0.000000 15 C 2.840596 2.678106 3.729922 2.363911 0.000000 16 C 4.518663 4.612790 5.661902 4.597684 2.305489 17 C 2.273039 3.058699 4.142352 2.970421 1.410974 18 H 3.149722 2.896353 3.820535 2.176262 1.075608 19 H 5.187999 5.460817 6.526956 5.273151 2.910957 20 H 5.183196 5.062322 6.042519 5.241423 3.119795 21 H 2.128702 3.551014 4.568697 3.296799 2.203005 22 O 3.540516 4.174300 5.243082 4.265909 2.305085 23 O 4.139129 3.707330 4.694212 3.566160 1.416263 16 17 18 19 20 16 C 0.000000 17 C 2.318101 0.000000 18 H 3.136111 2.220301 0.000000 19 H 1.097321 2.923957 3.488134 0.000000 20 H 1.099868 3.135634 4.018661 1.844957 0.000000 21 H 3.139169 1.074779 2.647645 3.484777 4.035045 22 O 1.445366 1.446163 3.257277 2.108245 2.058910 23 O 1.458688 2.306864 2.072597 2.105928 2.076835 21 22 23 21 H 0.000000 22 O 2.122784 0.000000 23 O 3.233908 2.317279 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 -0.512769 -0.621559 1.500565 2 6 0 -0.927511 -1.358772 0.398261 3 6 0 -1.042413 1.378736 0.289282 4 6 0 -0.554673 0.780887 1.437992 5 1 0 0.051386 -1.108673 2.291957 6 1 0 -0.712458 -2.423817 0.403658 7 1 0 -0.944857 2.451810 0.158576 8 1 0 0.002485 1.368494 2.163298 9 6 0 -2.006277 -0.830790 -0.529156 10 1 0 -2.987656 -1.306389 -0.436669 11 1 0 -1.598137 -1.146106 -1.512390 12 6 0 -2.084883 0.689921 -0.572632 13 1 0 -3.112423 1.053279 -0.473157 14 1 0 -1.719901 1.026618 -1.568908 15 6 0 0.552225 0.648187 -1.037579 16 6 0 2.422246 0.047692 0.169777 17 6 0 0.577132 -0.761260 -0.976847 18 1 0 0.416330 1.239667 -1.925620 19 1 0 3.335911 0.043875 -0.437936 20 1 0 2.601257 0.111996 1.253073 21 1 0 0.490276 -1.405320 -1.832880 22 8 0 1.632187 -1.140006 -0.063174 23 8 0 1.572729 1.172045 -0.206950 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9356057 1.1312211 1.0423969 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 384.6835807537 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex2\exo\endo ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999962 0.007044 -0.001643 -0.004908 Ang= 1.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = 0.236038370255E-01 A.U. after 17 cycles NFock= 16 Conv=0.29D-08 -V/T= 1.0006 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 -0.001985171 -0.000849202 0.002609991 2 6 -0.000936004 0.004728260 -0.003704501 3 6 0.003820533 -0.002556328 -0.008777866 4 6 -0.000123042 -0.001261771 0.003105957 5 1 -0.001272945 -0.000743745 -0.002122985 6 1 0.005956473 0.001278088 -0.002325213 7 1 0.001497720 0.001638033 0.001074563 8 1 -0.001903493 -0.000262068 -0.002851666 9 6 0.006978744 -0.009751580 0.015384655 10 1 -0.005823562 -0.004401186 -0.003402932 11 1 0.016185260 0.004404763 -0.008636830 12 6 -0.005828856 0.009778772 0.017718075 13 1 -0.007635563 -0.001339648 -0.002564739 14 1 0.014136547 0.008849197 -0.009297480 15 6 -0.006110405 -0.008196338 0.010210641 16 6 -0.007791782 -0.001811625 -0.006920109 17 6 -0.024025157 -0.005074082 0.012142040 18 1 -0.005409219 0.004323321 -0.010776890 19 1 0.002734938 0.001555169 -0.001604601 20 1 0.000502525 0.001082160 -0.000624482 21 1 -0.001144279 -0.008873793 -0.010363965 22 8 0.014011644 0.008683312 0.003632403 23 8 0.004165096 -0.001199707 0.008095932 ------------------------------------------------------------------- Cartesian Forces: Max 0.024025157 RMS 0.007329919 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011379378 RMS 0.002846964 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 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.27102 -0.00633 -0.00392 0.00192 0.00329 Eigenvalues --- 0.00825 0.00949 0.01055 0.01287 0.01354 Eigenvalues --- 0.01548 0.01671 0.01801 0.02001 0.02146 Eigenvalues --- 0.02236 0.02317 0.02482 0.02762 0.02967 Eigenvalues --- 0.03306 0.03523 0.04136 0.04217 0.04835 Eigenvalues --- 0.04923 0.05353 0.05564 0.05896 0.06041 Eigenvalues --- 0.06354 0.07232 0.07707 0.07994 0.08640 Eigenvalues --- 0.08940 0.10255 0.10622 0.12379 0.13477 Eigenvalues --- 0.14399 0.14607 0.16232 0.18994 0.20616 Eigenvalues --- 0.21134 0.21624 0.22706 0.23094 0.23329 Eigenvalues --- 0.24262 0.26857 0.26986 0.27030 0.27773 Eigenvalues --- 0.28086 0.28640 0.28798 0.33129 0.43786 Eigenvalues --- 0.49034 0.55119 0.66118 Eigenvectors required to have negative eigenvalues: R6 R18 R7 R2 A29 1 -0.50330 0.24865 0.21825 -0.17567 -0.17442 D38 A25 D58 A32 A6 1 -0.17267 -0.17200 -0.15932 0.15447 -0.15430 RFO step: Lambda0=1.408132465D-04 Lambda=-2.50167910D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.471 Iteration 1 RMS(Cart)= 0.03944621 RMS(Int)= 0.00137791 Iteration 2 RMS(Cart)= 0.00147573 RMS(Int)= 0.00049450 Iteration 3 RMS(Cart)= 0.00000136 RMS(Int)= 0.00049450 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00049450 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62568 0.00288 0.00000 -0.01011 -0.01025 2.61542 R2 2.65406 0.00012 0.00000 0.00758 0.00775 2.66181 R3 2.05438 0.00087 0.00000 -0.00038 -0.00038 2.05400 R4 2.05329 0.00132 0.00000 0.00198 0.00198 2.05527 R5 2.86753 -0.00439 0.00000 -0.00719 -0.00702 2.86051 R6 4.01401 -0.00358 0.00000 0.07065 0.06990 4.08391 R7 2.61497 0.00286 0.00000 -0.00110 -0.00079 2.61417 R8 2.05111 0.00099 0.00000 0.00327 0.00327 2.05438 R9 2.86847 -0.00609 0.00000 0.00001 0.00012 2.86859 R10 2.05431 0.00102 0.00000 0.00097 0.00097 2.05528 R11 2.06824 0.00155 0.00000 0.00658 0.00658 2.07482 R12 2.09815 0.00118 0.00000 -0.00223 -0.00230 2.09585 R13 2.87874 0.00975 0.00000 0.02026 0.02031 2.89904 R14 4.29542 0.00859 0.00000 0.10471 0.10461 4.40003 R15 2.06816 0.00157 0.00000 0.00610 0.00610 2.07426 R16 2.10358 0.00052 0.00000 -0.00044 0.00046 2.10404 R17 4.46715 0.00815 0.00000 0.15064 0.15077 4.61792 R18 2.66636 0.00364 0.00000 0.00439 0.00428 2.67063 R19 2.03260 -0.00086 0.00000 -0.00356 -0.00356 2.02904 R20 2.67635 -0.00073 0.00000 0.01019 0.01018 2.68653 R21 2.07364 -0.00087 0.00000 0.00174 0.00174 2.07538 R22 2.07845 -0.00080 0.00000 -0.00384 -0.00384 2.07461 R23 2.73135 -0.00116 0.00000 0.01664 0.01664 2.74799 R24 2.75652 -0.00452 0.00000 -0.00005 -0.00025 2.75627 R25 2.03104 -0.00173 0.00000 -0.00296 -0.00296 2.02808 R26 2.73285 -0.01138 0.00000 -0.06104 -0.06097 2.67188 A1 2.07780 -0.00041 0.00000 -0.00835 -0.00882 2.06898 A2 2.08827 0.00105 0.00000 0.01042 0.01064 2.09891 A3 2.08903 -0.00030 0.00000 -0.00082 -0.00064 2.08839 A4 2.04548 0.00165 0.00000 0.01707 0.01724 2.06272 A5 2.10884 0.00057 0.00000 0.01038 0.01038 2.11923 A6 1.72430 -0.00174 0.00000 -0.01641 -0.01637 1.70793 A7 2.07693 -0.00249 0.00000 -0.02298 -0.02319 2.05374 A8 1.70999 0.00144 0.00000 0.00910 0.00924 1.71923 A9 1.58084 0.00097 0.00000 -0.00677 -0.00700 1.57385 A10 2.08912 0.00100 0.00000 -0.00064 -0.00069 2.08843 A11 2.11458 0.00068 0.00000 -0.00039 -0.00041 2.11417 A12 2.02860 -0.00192 0.00000 -0.00604 -0.00624 2.02236 A13 2.07022 0.00045 0.00000 0.00535 0.00526 2.07548 A14 2.08833 -0.00044 0.00000 -0.00282 -0.00301 2.08532 A15 2.09552 0.00057 0.00000 0.00371 0.00361 2.09913 A16 2.02041 -0.00449 0.00000 -0.04592 -0.04642 1.97399 A17 1.75289 0.00450 0.00000 0.04969 0.04999 1.80288 A18 1.98391 -0.00052 0.00000 0.00679 0.00649 1.99040 A19 1.85567 -0.00011 0.00000 0.00940 0.01023 1.86590 A20 1.97136 0.00167 0.00000 -0.00417 -0.00466 1.96670 A21 1.85167 -0.00027 0.00000 -0.00428 -0.00522 1.84645 A22 1.66600 -0.00643 0.00000 -0.03101 -0.03122 1.63478 A23 1.98379 -0.00046 0.00000 -0.01590 -0.01684 1.96695 A24 2.02921 -0.00440 0.00000 -0.02936 -0.02979 1.99942 A25 1.71708 0.00384 0.00000 0.04244 0.04272 1.75981 A26 1.95766 0.00139 0.00000 -0.00187 -0.00271 1.95494 A27 1.88658 0.00073 0.00000 0.01810 0.01851 1.90510 A28 1.86373 -0.00039 0.00000 -0.00187 -0.00164 1.86210 A29 1.63640 -0.00669 0.00000 -0.08004 -0.07944 1.55696 A30 1.75845 0.00075 0.00000 0.04991 0.04961 1.80806 A31 1.16468 -0.00433 0.00000 -0.10478 -0.10391 1.06077 A32 2.44214 0.00281 0.00000 -0.00679 -0.00854 2.43360 A33 2.19824 0.00413 0.00000 0.03561 0.03538 2.23362 A34 1.90871 -0.00153 0.00000 -0.00185 -0.00258 1.90613 A35 1.95180 -0.00086 0.00000 0.00422 0.00328 1.95508 A36 1.99342 0.00212 0.00000 0.01380 0.01382 2.00725 A37 1.94229 -0.00253 0.00000 -0.01595 -0.01583 1.92646 A38 1.92257 -0.00217 0.00000 -0.01319 -0.01326 1.90930 A39 1.87104 0.00173 0.00000 0.00423 0.00428 1.87532 A40 1.87978 0.00027 0.00000 0.00724 0.00748 1.88727 A41 1.84774 0.00065 0.00000 0.00429 0.00369 1.85144 A42 0.96065 0.00027 0.00000 -0.00381 -0.00385 0.95680 A43 1.87167 -0.00038 0.00000 -0.01221 -0.01342 1.85825 A44 1.86482 -0.00494 0.00000 -0.06069 -0.06025 1.80458 A45 1.60491 0.00242 0.00000 0.03767 0.03863 1.64354 A46 1.71337 0.00037 0.00000 -0.05193 -0.05190 1.66147 A47 1.19561 -0.00373 0.00000 -0.01529 -0.01320 1.18241 A48 2.50258 0.00170 0.00000 0.04430 0.04479 2.54737 A49 2.16868 0.00401 0.00000 0.03277 0.03195 2.20063 A50 1.87726 0.00025 0.00000 0.01382 0.01360 1.89086 A51 1.98802 -0.00203 0.00000 -0.01465 -0.01459 1.97342 A52 1.86022 0.00214 0.00000 0.00769 0.00729 1.86751 A53 1.86085 -0.00048 0.00000 -0.00368 -0.00438 1.85647 D1 2.94779 0.00145 0.00000 -0.00634 -0.00674 2.94105 D2 -0.53780 0.00010 0.00000 0.00342 0.00343 -0.53436 D3 1.13736 0.00029 0.00000 -0.01245 -0.01289 1.12446 D4 0.05926 -0.00003 0.00000 -0.01171 -0.01188 0.04739 D5 2.85686 -0.00138 0.00000 -0.00195 -0.00170 2.85515 D6 -1.75117 -0.00118 0.00000 -0.01782 -0.01803 -1.76920 D7 0.02933 0.00041 0.00000 0.01587 0.01591 0.04523 D8 -2.85562 -0.00219 0.00000 -0.01169 -0.01141 -2.86703 D9 2.91775 0.00209 0.00000 0.02290 0.02269 2.94043 D10 0.03280 -0.00052 0.00000 -0.00466 -0.00463 0.02817 D11 -1.84371 0.00233 0.00000 0.00611 0.00536 -1.83835 D12 2.45044 0.00158 0.00000 -0.01624 -0.01615 2.43429 D13 0.48068 -0.00040 0.00000 -0.04139 -0.04148 0.43921 D14 0.94781 0.00176 0.00000 0.02391 0.02326 0.97107 D15 -1.04123 0.00101 0.00000 0.00156 0.00175 -1.03948 D16 -3.01098 -0.00096 0.00000 -0.02359 -0.02358 -3.03456 D17 2.68356 0.00371 0.00000 0.02818 0.02770 2.71126 D18 0.69453 0.00296 0.00000 0.00583 0.00619 0.70071 D19 -1.27523 0.00098 0.00000 -0.01932 -0.01914 -1.29437 D20 -2.50237 -0.00102 0.00000 0.00254 0.00248 -2.49988 D21 -0.96699 -0.00019 0.00000 -0.05577 -0.05510 -1.02208 D22 2.95626 -0.00137 0.00000 -0.04352 -0.04386 2.91240 D23 0.93656 0.00084 0.00000 -0.03011 -0.02974 0.90682 D24 1.69944 -0.00267 0.00000 -0.01352 -0.01369 1.68575 D25 -3.04837 -0.00184 0.00000 -0.07183 -0.07127 -3.11964 D26 0.87488 -0.00303 0.00000 -0.05957 -0.06003 0.81484 D27 -1.14482 -0.00081 0.00000 -0.04616 -0.04592 -1.19074 D28 -0.38456 -0.00044 0.00000 0.01009 0.01020 -0.37436 D29 1.15082 0.00039 0.00000 -0.04822 -0.04738 1.10344 D30 -1.20912 -0.00079 0.00000 -0.03597 -0.03614 -1.24526 D31 3.05437 0.00142 0.00000 -0.02256 -0.02203 3.03235 D32 -2.98016 -0.00148 0.00000 -0.01821 -0.01794 -2.99810 D33 -0.09630 0.00099 0.00000 0.00848 0.00860 -0.08770 D34 0.51139 -0.00034 0.00000 0.00648 0.00686 0.51825 D35 -2.88793 0.00213 0.00000 0.03317 0.03339 -2.85454 D36 -0.51842 0.00025 0.00000 -0.04310 -0.04307 -0.56149 D37 1.79413 -0.00272 0.00000 -0.09370 -0.09323 1.70090 D38 -2.50871 -0.00252 0.00000 -0.08137 -0.08153 -2.59024 D39 2.96161 0.00081 0.00000 -0.02021 -0.02017 2.94144 D40 -1.00903 -0.00216 0.00000 -0.07081 -0.07033 -1.07936 D41 0.97132 -0.00196 0.00000 -0.05848 -0.05863 0.91269 D42 -0.64448 -0.00003 0.00000 0.00201 0.00140 -0.64308 D43 -2.75558 0.00297 0.00000 0.02698 0.02591 -2.72967 D44 1.42468 0.00123 0.00000 0.02923 0.02882 1.45350 D45 0.02923 0.00029 0.00000 0.05917 0.05911 0.08834 D46 -2.31728 0.00585 0.00000 0.12045 0.12064 -2.19664 D47 1.91584 0.00507 0.00000 0.11244 0.11250 2.02834 D48 2.37675 -0.00523 0.00000 -0.00692 -0.00726 2.36949 D49 0.03024 0.00033 0.00000 0.05435 0.05427 0.08451 D50 -2.01983 -0.00046 0.00000 0.04635 0.04613 -1.97369 D51 -1.88026 -0.00465 0.00000 -0.00040 -0.00057 -1.88082 D52 2.05642 0.00091 0.00000 0.06087 0.06096 2.11738 D53 0.00636 0.00013 0.00000 0.05287 0.05283 0.05918 D54 0.54103 -0.00098 0.00000 -0.01759 -0.01731 0.52372 D55 -1.29792 -0.00025 0.00000 -0.03845 -0.03733 -1.33525 D56 2.82654 -0.00477 0.00000 -0.09477 -0.09519 2.73135 D57 1.05422 0.00369 0.00000 -0.04475 -0.04487 1.00935 D58 0.74653 -0.00041 0.00000 0.00047 0.00072 0.74725 D59 -1.31915 -0.00188 0.00000 -0.00729 -0.00772 -1.32687 D60 2.85443 -0.00371 0.00000 -0.01393 -0.01380 2.84063 D61 1.20888 0.00179 0.00000 -0.02839 -0.02836 1.18051 D62 -2.89844 0.00629 0.00000 -0.00213 -0.00221 -2.90065 D63 -1.20974 -0.00085 0.00000 -0.11355 -0.11302 -1.32277 D64 -0.95026 -0.00091 0.00000 0.04286 0.04326 -0.90700 D65 0.02428 -0.00050 0.00000 0.02491 0.02522 0.04950 D66 1.23735 -0.00519 0.00000 -0.03194 -0.03324 1.20411 D67 -2.65712 -0.00354 0.00000 0.00062 0.00054 -2.65658 D68 -2.15386 0.00423 0.00000 0.14009 0.14107 -2.01280 D69 -1.17932 0.00464 0.00000 0.12214 0.12302 -1.05630 D70 0.03375 -0.00004 0.00000 0.06529 0.06456 0.09831 D71 2.42246 0.00160 0.00000 0.09785 0.09834 2.52080 D72 1.72291 0.00257 0.00000 0.08794 0.08886 1.81177 D73 2.69745 0.00298 0.00000 0.06999 0.07082 2.76826 D74 -2.37267 -0.00171 0.00000 0.01314 0.01236 -2.36031 D75 0.01605 -0.00006 0.00000 0.04570 0.04614 0.06218 D76 2.58064 0.00205 0.00000 0.03350 0.03203 2.61267 D77 0.19911 -0.00145 0.00000 -0.06787 -0.06779 0.13132 D78 -2.31771 -0.00518 0.00000 -0.12686 -0.12615 -2.44386 D79 -1.74509 0.00162 0.00000 -0.01343 -0.01358 -1.75867 D80 2.34683 -0.00059 0.00000 -0.02326 -0.02349 2.32335 D81 0.34375 -0.00199 0.00000 -0.03548 -0.03581 0.30794 D82 1.76695 -0.00115 0.00000 0.04302 0.04287 1.80982 D83 -2.33186 0.00027 0.00000 0.05655 0.05648 -2.27538 D84 -0.33478 0.00268 0.00000 0.06676 0.06667 -0.26811 D85 -2.12524 0.00119 0.00000 -0.00640 -0.00643 -2.13167 D86 -2.53960 -0.00257 0.00000 0.01541 0.01541 -2.52419 D87 -0.22679 0.00167 0.00000 -0.00431 -0.00452 -0.23131 D88 2.24840 0.00590 0.00000 0.04567 0.04489 2.29329 Item Value Threshold Converged? Maximum Force 0.011379 0.000450 NO RMS Force 0.002847 0.000300 NO Maximum Displacement 0.178537 0.001800 NO RMS Displacement 0.039527 0.001200 NO Predicted change in Energy=-1.177111D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.661839 -1.365402 -1.705648 2 6 0 -2.278576 -1.367488 -1.751448 3 6 0 -3.582585 1.031789 -1.534354 4 6 0 -4.328788 -0.132630 -1.565927 5 1 0 -4.205917 -2.292490 -1.544693 6 1 0 -1.763258 -2.321583 -1.667624 7 1 0 -4.066994 1.974767 -1.293537 8 1 0 -5.375939 -0.120880 -1.272274 9 6 0 -1.506249 -0.199553 -2.326579 10 1 0 -1.086770 -0.407647 -3.319670 11 1 0 -0.649487 -0.092700 -1.630455 12 6 0 -2.259033 1.135975 -2.270324 13 1 0 -2.321629 1.614747 -3.256073 14 1 0 -1.706029 1.839408 -1.607716 15 6 0 -2.556739 0.624973 0.334730 16 6 0 -3.758360 -0.871725 1.612681 17 6 0 -1.915680 -0.631501 0.247812 18 1 0 -2.105056 1.588815 0.475692 19 1 0 -3.500194 -0.844393 2.679799 20 1 0 -4.728656 -1.330359 1.381552 21 1 0 -0.869339 -0.818877 0.395606 22 8 0 -2.743985 -1.597135 0.864722 23 8 0 -3.759558 0.485967 1.079711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384023 0.000000 3 C 2.404610 2.739361 0.000000 4 C 1.408570 2.400554 1.383361 0.000000 5 H 1.086931 2.147794 3.382230 2.163456 0.000000 6 H 2.126108 1.087601 3.817436 3.373988 2.445923 7 H 3.389797 3.818219 1.087130 2.140994 4.276899 8 H 2.162126 3.373025 2.147894 1.087610 2.481744 9 C 2.528107 1.513716 2.540669 2.924003 3.504273 10 H 3.186430 2.191122 3.389457 3.696204 4.053671 11 H 3.271037 2.072113 3.142734 3.680083 4.182657 12 C 2.922945 2.556744 1.517991 2.527729 4.008898 13 H 3.616804 3.340580 2.212277 3.152555 4.663245 14 H 3.755741 3.260775 2.044283 3.281698 4.829699 15 C 3.057120 2.898175 2.170561 2.706773 3.842344 16 C 3.356240 3.708491 3.682131 3.312884 3.491116 17 C 2.720972 2.161113 2.953172 3.059675 3.349200 18 H 3.988636 3.705400 2.556101 3.475135 4.853875 19 H 4.419245 4.626222 4.613668 4.383990 4.521213 20 H 3.266517 3.977431 3.923739 3.206569 3.124398 21 H 3.537233 2.626169 3.809385 4.035633 4.131470 22 O 2.739153 2.667150 3.656509 3.250297 2.902765 23 O 3.345944 3.693787 2.676299 2.775984 3.847929 6 7 8 9 10 6 H 0.000000 7 H 4.889352 0.000000 8 H 4.248630 2.470936 0.000000 9 C 2.236802 3.514579 4.011514 0.000000 10 H 2.617258 4.320052 4.761410 1.097950 0.000000 11 H 2.491944 4.008402 4.740087 1.109075 1.773092 12 C 3.544537 2.219552 3.505836 1.534107 2.204109 13 H 4.281312 2.650937 4.034435 2.195561 2.370442 14 H 4.161816 2.385621 4.174145 2.171184 2.891976 15 C 3.649826 2.598859 3.329662 2.977573 4.072070 16 C 4.104013 4.079691 3.391651 4.587111 5.628574 17 C 2.559004 3.714370 3.813762 2.642291 3.669350 18 H 4.472342 2.669893 4.083762 3.377803 4.407668 19 H 4.909086 4.904725 4.434047 5.427288 6.481434 20 H 4.367331 4.303226 2.987408 5.041117 6.017991 21 H 2.704466 4.569754 4.855766 2.863479 3.744284 22 O 2.810592 4.378004 3.697737 3.697246 4.655145 23 O 4.406291 2.818395 2.917668 4.141274 5.224642 11 12 13 14 15 11 H 0.000000 12 C 2.123608 0.000000 13 H 2.890340 1.097653 0.000000 14 H 2.202235 1.113410 1.773842 0.000000 15 C 2.831010 2.671340 3.732131 2.443698 0.000000 16 C 4.559594 4.621316 5.652566 4.683296 2.305896 17 C 2.328398 3.095621 4.181822 3.097149 1.413237 18 H 3.063010 2.787360 3.738134 2.136026 1.073722 19 H 5.222055 5.474126 6.532301 5.366992 2.923780 20 H 5.219540 5.051538 5.997916 5.302775 3.104252 21 H 2.163468 3.586067 4.622384 3.432176 2.221650 22 O 3.588336 4.187312 5.241710 4.358914 2.292098 23 O 4.165620 3.727843 4.705402 3.642945 1.421651 16 17 18 19 20 16 C 0.000000 17 C 2.305654 0.000000 18 H 3.174967 2.240000 0.000000 19 H 1.098243 2.910424 3.567212 0.000000 20 H 1.097834 3.112330 4.028081 1.852222 0.000000 21 H 3.135363 1.073211 2.707470 3.484190 4.015971 22 O 1.454172 1.413901 3.272591 2.105463 2.068139 23 O 1.458556 2.310990 2.078098 2.097000 2.080697 21 22 23 21 H 0.000000 22 O 2.083279 0.000000 23 O 3.244068 2.327428 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 -0.574884 -0.747581 1.459069 2 6 0 -0.995872 -1.380682 0.302579 3 6 0 -0.992892 1.357720 0.375035 4 6 0 -0.547893 0.660512 1.483892 5 1 0 -0.060586 -1.309093 2.234710 6 1 0 -0.837353 -2.453283 0.217286 7 1 0 -0.854279 2.434841 0.325558 8 1 0 0.010172 1.171454 2.265172 9 6 0 -2.015128 -0.745272 -0.618674 10 1 0 -3.008631 -1.206927 -0.545728 11 1 0 -1.624742 -0.978106 -1.630323 12 6 0 -2.066383 0.785585 -0.533026 13 1 0 -3.080412 1.152404 -0.328010 14 1 0 -1.762532 1.216712 -1.513579 15 6 0 0.565205 0.695201 -0.983177 16 6 0 2.434277 0.024326 0.188851 17 6 0 0.600086 -0.717556 -0.994954 18 1 0 0.349480 1.357621 -1.800210 19 1 0 3.353284 0.024846 -0.412451 20 1 0 2.590614 0.037295 1.275420 21 1 0 0.495033 -1.345293 -1.859068 22 8 0 1.626727 -1.144492 -0.121542 23 8 0 1.622129 1.182492 -0.166752 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9305185 1.1209476 1.0316384 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.9828956739 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex2\exo\endo ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999339 -0.035085 0.003460 0.008897 Ang= -4.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = 0.133435400742E-01 A.U. after 17 cycles NFock= 16 Conv=0.34D-08 -V/T= 1.0004 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 -0.001080839 0.000183991 0.003010977 2 6 -0.000123362 0.002520336 -0.004161795 3 6 0.002458821 -0.002337994 -0.008842906 4 6 -0.000753351 -0.000235884 0.001289057 5 1 -0.000795472 -0.000423933 -0.001773054 6 1 0.004166168 0.001319858 -0.001200294 7 1 0.001352607 0.000951571 0.001173410 8 1 -0.001088146 -0.000041322 -0.002095536 9 6 0.004374925 -0.002968705 0.011380202 10 1 -0.004168208 -0.001784441 -0.002395250 11 1 0.012848822 0.001839050 -0.007235242 12 6 -0.004766759 0.004432823 0.014459300 13 1 -0.005743039 -0.001999449 -0.001313609 14 1 0.010629250 0.005125793 -0.008986148 15 6 -0.003988394 -0.010902647 0.010381036 16 6 -0.004854552 -0.000796743 -0.006597872 17 6 -0.015138987 0.010747802 0.008764241 18 1 -0.004387665 0.002324716 -0.007401573 19 1 0.001638296 0.000732659 -0.001455467 20 1 0.000562422 0.000611760 -0.000807599 21 1 -0.000068027 -0.005900052 -0.010605194 22 8 0.001497252 -0.000513723 0.010322888 23 8 0.007428237 -0.002885467 0.004090426 ------------------------------------------------------------------- Cartesian Forces: Max 0.015138987 RMS 0.005684164 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007207443 RMS 0.002069866 Search for a saddle point. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.26860 -0.00575 -0.00256 0.00210 0.00335 Eigenvalues --- 0.00875 0.00937 0.01059 0.01248 0.01353 Eigenvalues --- 0.01554 0.01679 0.01779 0.01994 0.02149 Eigenvalues --- 0.02221 0.02323 0.02457 0.02798 0.02948 Eigenvalues --- 0.03321 0.03519 0.04111 0.04220 0.04864 Eigenvalues --- 0.04904 0.05327 0.05564 0.05877 0.06012 Eigenvalues --- 0.06344 0.07209 0.07694 0.07975 0.08654 Eigenvalues --- 0.09022 0.10222 0.10609 0.12808 0.13541 Eigenvalues --- 0.14350 0.14518 0.16268 0.18957 0.20419 Eigenvalues --- 0.21064 0.21760 0.22704 0.23096 0.23346 Eigenvalues --- 0.24169 0.26823 0.26987 0.27018 0.27768 Eigenvalues --- 0.28081 0.28626 0.28794 0.33114 0.43743 Eigenvalues --- 0.49014 0.55045 0.66077 Eigenvectors required to have negative eigenvalues: R6 R18 R7 R2 D58 1 -0.51119 0.24794 0.22284 -0.17107 -0.16770 A25 D38 A29 R1 A6 1 -0.16769 -0.16553 -0.16546 0.15415 -0.15325 RFO step: Lambda0=3.104776737D-06 Lambda=-1.81386648D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.470 Iteration 1 RMS(Cart)= 0.03659148 RMS(Int)= 0.00127633 Iteration 2 RMS(Cart)= 0.00134354 RMS(Int)= 0.00053126 Iteration 3 RMS(Cart)= 0.00000090 RMS(Int)= 0.00053126 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61542 0.00224 0.00000 0.00576 0.00579 2.62121 R2 2.66181 -0.00027 0.00000 -0.00177 -0.00160 2.66022 R3 2.05400 0.00050 0.00000 0.00007 0.00007 2.05407 R4 2.05527 0.00072 0.00000 0.00300 0.00300 2.05827 R5 2.86051 -0.00285 0.00000 0.00992 0.01055 2.87106 R6 4.08391 -0.00105 0.00000 -0.12308 -0.12393 3.95999 R7 2.61417 0.00070 0.00000 -0.00850 -0.00837 2.60581 R8 2.05438 0.00048 0.00000 0.00177 0.00177 2.05615 R9 2.86859 -0.00559 0.00000 -0.02869 -0.02874 2.83985 R10 2.05528 0.00048 0.00000 -0.00064 -0.00064 2.05464 R11 2.07482 0.00091 0.00000 0.00402 0.00402 2.07884 R12 2.09585 0.00083 0.00000 0.00321 0.00492 2.10077 R13 2.89904 0.00297 0.00000 0.01091 0.01098 2.91002 R14 4.40003 0.00718 0.00000 0.15709 0.15730 4.55734 R15 2.07426 0.00064 0.00000 0.00611 0.00611 2.08037 R16 2.10404 0.00002 0.00000 -0.00809 -0.00822 2.09582 R17 4.61792 0.00721 0.00000 0.06048 0.05981 4.67773 R18 2.67063 -0.00404 0.00000 0.00191 0.00169 2.67233 R19 2.02904 -0.00073 0.00000 -0.00338 -0.00338 2.02566 R20 2.68653 -0.00359 0.00000 -0.00447 -0.00447 2.68207 R21 2.07538 -0.00101 0.00000 0.00094 0.00094 2.07631 R22 2.07461 -0.00058 0.00000 -0.00260 -0.00260 2.07201 R23 2.74799 -0.00416 0.00000 0.00831 0.00835 2.75634 R24 2.75627 -0.00429 0.00000 -0.01658 -0.01664 2.73964 R25 2.02808 -0.00050 0.00000 -0.00063 -0.00063 2.02745 R26 2.67188 0.00331 0.00000 -0.01667 -0.01667 2.65522 A1 2.06898 0.00016 0.00000 0.00223 0.00198 2.07097 A2 2.09891 0.00047 0.00000 0.00172 0.00173 2.10064 A3 2.08839 -0.00027 0.00000 0.00121 0.00117 2.08956 A4 2.06272 0.00128 0.00000 0.00547 0.00486 2.06758 A5 2.11923 0.00019 0.00000 -0.00375 -0.00448 2.11474 A6 1.70793 -0.00073 0.00000 0.02148 0.02145 1.72937 A7 2.05374 -0.00169 0.00000 -0.02175 -0.02255 2.03119 A8 1.71923 0.00064 0.00000 0.00875 0.00902 1.72825 A9 1.57385 0.00070 0.00000 0.02963 0.02964 1.60349 A10 2.08843 0.00065 0.00000 0.00417 0.00401 2.09244 A11 2.11417 0.00077 0.00000 0.01791 0.01743 2.13160 A12 2.02236 -0.00149 0.00000 -0.00780 -0.00811 2.01426 A13 2.07548 -0.00081 0.00000 -0.00757 -0.00763 2.06785 A14 2.08532 0.00029 0.00000 0.00238 0.00235 2.08767 A15 2.09913 0.00082 0.00000 0.00770 0.00770 2.10682 A16 1.97399 -0.00241 0.00000 -0.02257 -0.02311 1.95088 A17 1.80288 0.00301 0.00000 0.03567 0.03629 1.83917 A18 1.99040 -0.00117 0.00000 -0.01947 -0.02043 1.96997 A19 1.86590 -0.00035 0.00000 0.00395 0.00406 1.86996 A20 1.96670 0.00072 0.00000 -0.00623 -0.00713 1.95956 A21 1.84645 0.00073 0.00000 0.01808 0.01856 1.86501 A22 1.63478 -0.00423 0.00000 -0.09225 -0.09087 1.54391 A23 1.96695 0.00118 0.00000 0.01570 0.01480 1.98175 A24 1.99942 -0.00427 0.00000 -0.04867 -0.04867 1.95075 A25 1.75981 0.00356 0.00000 0.06371 0.06417 1.82398 A26 1.95494 0.00060 0.00000 -0.00923 -0.00947 1.94547 A27 1.90510 -0.00105 0.00000 -0.02201 -0.02254 1.88255 A28 1.86210 0.00032 0.00000 0.00801 0.00831 1.87041 A29 1.55696 -0.00379 0.00000 -0.01991 -0.02029 1.53667 A30 1.80806 0.00008 0.00000 -0.04145 -0.04142 1.76664 A31 1.06077 -0.00235 0.00000 0.00306 0.00379 1.06456 A32 2.43360 0.00146 0.00000 0.03400 0.03374 2.46734 A33 2.23362 0.00236 0.00000 0.01849 0.01825 2.25187 A34 1.90613 -0.00051 0.00000 -0.00520 -0.00508 1.90105 A35 1.95508 -0.00074 0.00000 0.00814 0.00767 1.96275 A36 2.00725 0.00151 0.00000 0.00999 0.00998 2.01722 A37 1.92646 -0.00156 0.00000 -0.02149 -0.02138 1.90509 A38 1.90930 -0.00149 0.00000 -0.00487 -0.00483 1.90447 A39 1.87532 0.00095 0.00000 0.00453 0.00457 1.87989 A40 1.88727 0.00083 0.00000 0.00709 0.00719 1.89446 A41 1.85144 -0.00029 0.00000 0.00510 0.00457 1.85601 A42 0.95680 -0.00019 0.00000 0.00811 0.00674 0.96354 A43 1.85825 0.00017 0.00000 0.01993 0.01998 1.87823 A44 1.80458 -0.00479 0.00000 -0.07908 -0.07925 1.72532 A45 1.64354 0.00224 0.00000 0.02181 0.02291 1.66645 A46 1.66147 0.00088 0.00000 0.03550 0.03553 1.69700 A47 1.18241 -0.00349 0.00000 -0.08664 -0.08555 1.09686 A48 2.54737 0.00153 0.00000 0.00619 0.00341 2.55078 A49 2.20063 0.00316 0.00000 0.03018 0.02995 2.23058 A50 1.89086 -0.00070 0.00000 0.01000 0.00858 1.89944 A51 1.97342 -0.00062 0.00000 -0.01052 -0.01057 1.96285 A52 1.86751 -0.00025 0.00000 0.00259 0.00199 1.86950 A53 1.85647 0.00251 0.00000 0.00574 0.00516 1.86163 D1 2.94105 0.00157 0.00000 0.05314 0.05324 2.99429 D2 -0.53436 0.00048 0.00000 -0.01910 -0.01938 -0.55375 D3 1.12446 0.00089 0.00000 0.02880 0.02841 1.15287 D4 0.04739 -0.00005 0.00000 0.02960 0.02984 0.07722 D5 2.85515 -0.00113 0.00000 -0.04264 -0.04279 2.81237 D6 -1.76920 -0.00073 0.00000 0.00526 0.00501 -1.76420 D7 0.04523 -0.00020 0.00000 -0.00768 -0.00771 0.03753 D8 -2.86703 -0.00177 0.00000 -0.02088 -0.02075 -2.88777 D9 2.94043 0.00152 0.00000 0.01579 0.01563 2.95606 D10 0.02817 -0.00005 0.00000 0.00259 0.00258 0.03076 D11 -1.83835 0.00212 0.00000 0.11470 0.11419 -1.72416 D12 2.43429 0.00190 0.00000 0.09967 0.09943 2.53372 D13 0.43921 -0.00023 0.00000 0.06590 0.06542 0.50463 D14 0.97107 0.00159 0.00000 0.04779 0.04795 1.01902 D15 -1.03948 0.00136 0.00000 0.03276 0.03320 -1.00628 D16 -3.03456 -0.00077 0.00000 -0.00101 -0.00081 -3.03537 D17 2.71126 0.00253 0.00000 0.07146 0.07109 2.78235 D18 0.70071 0.00230 0.00000 0.05643 0.05633 0.75704 D19 -1.29437 0.00018 0.00000 0.02266 0.02232 -1.27205 D20 -2.49988 -0.00060 0.00000 -0.01028 -0.00989 -2.50977 D21 -1.02208 0.00033 0.00000 0.02329 0.02328 -0.99881 D22 2.91240 -0.00050 0.00000 0.02549 0.02535 2.93775 D23 0.90682 0.00039 0.00000 0.04513 0.04489 0.95171 D24 1.68575 -0.00190 0.00000 -0.02357 -0.02308 1.66267 D25 -3.11964 -0.00097 0.00000 0.01000 0.01009 -3.10955 D26 0.81484 -0.00181 0.00000 0.01220 0.01217 0.82701 D27 -1.19074 -0.00091 0.00000 0.03184 0.03170 -1.15904 D28 -0.37436 -0.00036 0.00000 -0.00730 -0.00649 -0.38084 D29 1.10344 0.00057 0.00000 0.02628 0.02668 1.13012 D30 -1.24526 -0.00026 0.00000 0.02847 0.02876 -1.21650 D31 3.03235 0.00063 0.00000 0.04811 0.04829 3.08064 D32 -2.99810 -0.00067 0.00000 0.02959 0.02988 -2.96822 D33 -0.08770 0.00084 0.00000 0.04216 0.04232 -0.04538 D34 0.51825 -0.00014 0.00000 -0.01291 -0.01281 0.50543 D35 -2.85454 0.00136 0.00000 -0.00034 -0.00037 -2.85491 D36 -0.56149 0.00006 0.00000 0.05816 0.05867 -0.50283 D37 1.70090 -0.00190 0.00000 0.01483 0.01546 1.71635 D38 -2.59024 -0.00121 0.00000 0.04144 0.04048 -2.54976 D39 2.94144 0.00015 0.00000 0.01499 0.01558 2.95701 D40 -1.07936 -0.00181 0.00000 -0.02834 -0.02763 -1.10699 D41 0.91269 -0.00112 0.00000 -0.00173 -0.00261 0.91008 D42 -0.64308 -0.00043 0.00000 0.00370 0.00376 -0.63933 D43 -2.72967 0.00101 0.00000 0.01033 0.01035 -2.71932 D44 1.45350 -0.00003 0.00000 0.00621 0.00679 1.46029 D45 0.08834 -0.00022 0.00000 -0.08234 -0.08211 0.00623 D46 -2.19664 0.00418 0.00000 -0.01960 -0.01906 -2.21570 D47 2.02834 0.00409 0.00000 -0.00979 -0.00958 2.01876 D48 2.36949 -0.00411 0.00000 -0.13895 -0.13903 2.23046 D49 0.08451 0.00030 0.00000 -0.07621 -0.07598 0.00853 D50 -1.97369 0.00021 0.00000 -0.06640 -0.06651 -2.04020 D51 -1.88082 -0.00370 0.00000 -0.12647 -0.12661 -2.00743 D52 2.11738 0.00070 0.00000 -0.06373 -0.06355 2.05383 D53 0.05918 0.00061 0.00000 -0.05392 -0.05408 0.00510 D54 0.52372 -0.00043 0.00000 0.00839 0.00903 0.53275 D55 -1.33525 -0.00004 0.00000 0.00996 0.00998 -1.32526 D56 2.73135 -0.00379 0.00000 -0.02428 -0.02489 2.70646 D57 1.00935 0.00260 0.00000 0.12009 0.12014 1.12949 D58 0.74725 0.00112 0.00000 0.00636 0.00601 0.75327 D59 -1.32687 -0.00157 0.00000 -0.03442 -0.03392 -1.36078 D60 2.84063 -0.00189 0.00000 -0.01572 -0.01492 2.82571 D61 1.18051 0.00163 0.00000 0.03150 0.03107 1.21158 D62 -2.90065 0.00456 0.00000 0.07385 0.07365 -2.82700 D63 -1.32277 -0.00018 0.00000 0.07198 0.07245 -1.25032 D64 -0.90700 0.00028 0.00000 -0.01931 -0.01926 -0.92626 D65 0.04950 0.00033 0.00000 -0.00219 -0.00322 0.04627 D66 1.20411 -0.00410 0.00000 -0.09098 -0.09205 1.11206 D67 -2.65658 -0.00204 0.00000 -0.05498 -0.05629 -2.71287 D68 -2.01280 0.00350 0.00000 0.01020 0.01130 -2.00150 D69 -1.05630 0.00355 0.00000 0.02732 0.02734 -1.02896 D70 0.09831 -0.00088 0.00000 -0.06148 -0.06149 0.03682 D71 2.52080 0.00119 0.00000 -0.02547 -0.02573 2.49507 D72 1.81177 0.00222 0.00000 -0.02518 -0.02420 1.78757 D73 2.76826 0.00227 0.00000 -0.00805 -0.00815 2.76011 D74 -2.36031 -0.00215 0.00000 -0.09685 -0.09698 -2.45729 D75 0.06218 -0.00009 0.00000 -0.06084 -0.06122 0.00096 D76 2.61267 0.00078 0.00000 -0.02450 -0.02546 2.58720 D77 0.13132 -0.00127 0.00000 0.02424 0.02419 0.15551 D78 -2.44386 -0.00363 0.00000 -0.01050 -0.01045 -2.45431 D79 -1.75867 0.00035 0.00000 -0.04478 -0.04479 -1.80346 D80 2.32335 -0.00117 0.00000 -0.04625 -0.04634 2.27701 D81 0.30794 -0.00243 0.00000 -0.05899 -0.05906 0.24888 D82 1.80982 -0.00095 0.00000 -0.00358 -0.00369 1.80613 D83 -2.27538 0.00051 0.00000 0.01044 0.01045 -2.26493 D84 -0.26811 0.00185 0.00000 0.02153 0.02149 -0.24662 D85 -2.13167 0.00055 0.00000 0.04321 0.04266 -2.08900 D86 -2.52419 -0.00185 0.00000 -0.04744 -0.04686 -2.57105 D87 -0.23131 0.00144 0.00000 0.07464 0.07486 -0.15645 D88 2.29329 0.00493 0.00000 0.12260 0.12161 2.41490 Item Value Threshold Converged? Maximum Force 0.007207 0.000450 NO RMS Force 0.002070 0.000300 NO Maximum Displacement 0.163292 0.001800 NO RMS Displacement 0.036450 0.001200 NO Predicted change in Energy=-8.314064D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.663965 -1.345461 -1.672749 2 6 0 -2.276966 -1.346625 -1.688155 3 6 0 -3.588461 1.045963 -1.573778 4 6 0 -4.337167 -0.111890 -1.590320 5 1 0 -4.212359 -2.270375 -1.513689 6 1 0 -1.757771 -2.301000 -1.611108 7 1 0 -4.066163 1.997361 -1.348991 8 1 0 -5.394977 -0.092782 -1.339658 9 6 0 -1.496622 -0.202096 -2.312166 10 1 0 -1.163388 -0.443734 -3.332329 11 1 0 -0.584092 -0.092035 -1.686861 12 6 0 -2.247812 1.140551 -2.246138 13 1 0 -2.321238 1.610388 -3.239018 14 1 0 -1.661656 1.826968 -1.601724 15 6 0 -2.574504 0.626978 0.361456 16 6 0 -3.755204 -0.897661 1.617499 17 6 0 -1.923933 -0.623363 0.246664 18 1 0 -2.146850 1.600127 0.499773 19 1 0 -3.503703 -0.865794 2.686591 20 1 0 -4.706336 -1.383378 1.369209 21 1 0 -0.872146 -0.825601 0.309196 22 8 0 -2.697824 -1.598731 0.897819 23 8 0 -3.777523 0.454269 1.094460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387085 0.000000 3 C 2.394662 2.730856 0.000000 4 C 1.407726 2.403865 1.378934 0.000000 5 H 1.086969 2.151627 3.375049 2.163448 0.000000 6 H 2.133174 1.089188 3.815099 3.383181 2.456711 7 H 3.382460 3.807689 1.088065 2.140239 4.273414 8 H 2.162534 3.378692 2.148267 1.087271 2.484106 9 C 2.532492 1.519300 2.545320 2.932216 3.505791 10 H 3.133721 2.181417 3.345546 3.635601 3.992530 11 H 3.325191 2.107088 3.214663 3.754369 4.235502 12 C 2.917965 2.549164 1.502782 2.522719 4.003791 13 H 3.604602 3.339320 2.167361 3.122245 4.649023 14 H 3.752145 3.233847 2.079261 3.304188 4.827220 15 C 3.035693 2.860864 2.224587 2.731727 3.820130 16 C 3.321833 3.648849 3.740284 3.353538 3.449300 17 C 2.689476 2.095534 2.978474 3.075681 3.323911 18 H 3.962067 3.672506 2.585527 3.478071 4.827125 19 H 4.388577 4.568860 4.670411 4.422103 4.485242 20 H 3.215817 3.905210 3.976495 3.242187 3.056448 21 H 3.463036 2.496877 3.798251 4.015460 4.070296 22 O 2.757788 2.632098 3.727792 3.330011 2.925798 23 O 3.302933 3.638384 2.739588 2.800318 3.796737 6 7 8 9 10 6 H 0.000000 7 H 4.886029 0.000000 8 H 4.263705 2.476798 0.000000 9 C 2.228246 3.516796 4.019314 0.000000 10 H 2.601025 4.280032 4.690442 1.100076 0.000000 11 H 2.502556 4.074868 4.823397 1.111680 1.779562 12 C 3.533790 2.201226 3.499637 1.539917 2.205843 13 H 4.273937 2.601291 3.994524 2.196393 2.359817 14 H 4.129097 2.423749 4.206162 2.156169 2.898163 15 C 3.623688 2.651154 3.371484 2.999574 4.096550 16 C 4.047592 4.156670 3.475839 4.585550 5.605744 17 C 2.508663 3.742119 3.853061 2.628245 3.663316 18 H 4.452638 2.694342 4.098752 3.402617 4.453040 19 H 4.855750 4.979953 4.514991 5.427379 6.471677 20 H 4.291661 4.384955 3.078608 5.024959 5.961533 21 H 2.578508 4.573887 4.869471 2.765912 3.673057 22 O 2.769765 4.455601 3.814291 3.701011 4.645715 23 O 4.357867 2.904289 2.973273 4.151918 5.218867 11 12 13 14 15 11 H 0.000000 12 C 2.144766 0.000000 13 H 2.885327 1.100886 0.000000 14 H 2.202491 1.109061 1.778394 0.000000 15 C 2.945220 2.677691 3.740942 2.475347 0.000000 16 C 4.650138 4.621064 5.650869 4.708497 2.301352 17 C 2.411639 3.070888 4.159023 3.080495 1.414133 18 H 3.176003 2.785934 3.742870 2.168677 1.071931 19 H 5.315065 5.471243 6.530126 5.388297 2.915138 20 H 5.291506 5.048296 5.990583 5.329432 3.098678 21 H 2.146005 3.505416 4.541336 3.363193 2.238469 22 O 3.663137 4.194120 5.249160 4.365407 2.292744 23 O 4.269918 3.737726 4.715550 3.691965 1.419288 16 17 18 19 20 16 C 0.000000 17 C 2.303906 0.000000 18 H 3.174123 2.248925 0.000000 19 H 1.098739 2.916795 3.564265 0.000000 20 H 1.096458 3.095077 4.025939 1.857341 0.000000 21 H 3.166840 1.072878 2.746880 3.546649 4.016934 22 O 1.458592 1.405082 3.270276 2.094360 2.074296 23 O 1.449753 2.305612 2.079840 2.086246 2.077289 21 22 23 21 H 0.000000 22 O 2.068166 0.000000 23 O 3.270462 2.327923 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 -0.542536 -0.615694 1.502796 2 6 0 -0.924085 -1.349349 0.389164 3 6 0 -1.067029 1.375597 0.280473 4 6 0 -0.595175 0.789461 1.436006 5 1 0 -0.018316 -1.096910 2.324456 6 1 0 -0.751763 -2.424815 0.392060 7 1 0 -0.968467 2.449794 0.138097 8 1 0 -0.086202 1.382720 2.191749 9 6 0 -1.997622 -0.840267 -0.557739 10 1 0 -2.975826 -1.298664 -0.350001 11 1 0 -1.684437 -1.180472 -1.568683 12 6 0 -2.072089 0.697056 -0.607103 13 1 0 -3.094652 1.057240 -0.415838 14 1 0 -1.798436 1.018132 -1.632794 15 6 0 0.571379 0.634641 -1.029256 16 6 0 2.434519 0.063510 0.194974 17 6 0 0.604054 -0.775250 -0.924786 18 1 0 0.344097 1.243140 -1.881962 19 1 0 3.355709 0.039775 -0.403419 20 1 0 2.576450 0.135104 1.279848 21 1 0 0.434084 -1.496285 -1.700856 22 8 0 1.658958 -1.142517 -0.072409 23 8 0 1.615950 1.179142 -0.237569 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9330145 1.1177993 1.0286031 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.8724443613 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex2\exo\endo ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999187 0.039216 0.000453 -0.009342 Ang= 4.62 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = 0.634365674762E-02 A.U. after 17 cycles NFock= 16 Conv=0.55D-08 -V/T= 1.0002 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 -0.000637678 -0.001328316 0.000904035 2 6 0.003147065 0.003379749 -0.005226543 3 6 -0.000802475 0.001356754 -0.000624860 4 6 -0.001500571 -0.001437259 0.001172642 5 1 -0.000322939 -0.000379436 -0.001213890 6 1 0.002689254 0.000907156 -0.000283654 7 1 0.000514426 0.000747276 0.001308914 8 1 -0.000781755 0.000087919 -0.001741679 9 6 0.000376090 -0.003216449 0.009810412 10 1 -0.003171347 -0.000897745 -0.001202090 11 1 0.007284041 0.000583063 -0.007466291 12 6 0.003074511 0.000948802 0.005265301 13 1 -0.002415661 -0.001084070 -0.001679478 14 1 0.006634855 0.006266815 -0.006235432 15 6 -0.001348563 -0.012412423 0.009180613 16 6 -0.002064418 -0.003803172 -0.004094434 17 6 -0.010929178 0.013597190 0.003290939 18 1 -0.004345189 0.001600814 -0.007037717 19 1 0.000580442 -0.000036222 -0.000604686 20 1 0.000126633 0.000547492 -0.000871365 21 1 0.000658145 -0.003323752 -0.006985929 22 8 -0.003202534 -0.003584489 0.012426748 23 8 0.006436847 0.001480302 0.001908444 ------------------------------------------------------------------- Cartesian Forces: Max 0.013597190 RMS 0.004541535 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009130964 RMS 0.001742755 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 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.26780 -0.00373 -0.00178 0.00170 0.00385 Eigenvalues --- 0.00829 0.00923 0.01062 0.01266 0.01405 Eigenvalues --- 0.01548 0.01655 0.01770 0.01982 0.02143 Eigenvalues --- 0.02267 0.02316 0.02507 0.02828 0.02980 Eigenvalues --- 0.03301 0.03513 0.04068 0.04223 0.04857 Eigenvalues --- 0.04941 0.05384 0.05566 0.05929 0.06098 Eigenvalues --- 0.06359 0.07176 0.07669 0.08022 0.08644 Eigenvalues --- 0.08983 0.10201 0.10588 0.12808 0.13530 Eigenvalues --- 0.14354 0.14521 0.16277 0.18916 0.20181 Eigenvalues --- 0.21024 0.21851 0.22704 0.23117 0.23407 Eigenvalues --- 0.24140 0.26828 0.26989 0.27015 0.27774 Eigenvalues --- 0.28078 0.28621 0.28792 0.33095 0.43735 Eigenvalues --- 0.49023 0.55030 0.66062 Eigenvectors required to have negative eigenvalues: R6 R18 R7 R2 A25 1 -0.51565 0.24937 0.22151 -0.17306 -0.16818 A29 D38 D58 A6 R1 1 -0.16776 -0.15967 -0.15967 -0.15338 0.15336 RFO step: Lambda0=5.269818162D-06 Lambda=-1.44029622D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.447 Iteration 1 RMS(Cart)= 0.04127347 RMS(Int)= 0.00196041 Iteration 2 RMS(Cart)= 0.00226268 RMS(Int)= 0.00082976 Iteration 3 RMS(Cart)= 0.00000530 RMS(Int)= 0.00082975 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00082975 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62121 0.00150 0.00000 -0.00638 -0.00667 2.61454 R2 2.66022 0.00084 0.00000 0.00438 0.00445 2.66467 R3 2.05407 0.00031 0.00000 -0.00083 -0.00083 2.05324 R4 2.05827 0.00047 0.00000 0.00296 0.00296 2.06123 R5 2.87106 -0.00413 0.00000 -0.05034 -0.04977 2.82129 R6 3.95999 0.00019 0.00000 0.11576 0.11448 4.07447 R7 2.60581 0.00262 0.00000 0.00744 0.00780 2.61360 R8 2.05615 0.00070 0.00000 0.00228 0.00228 2.05843 R9 2.83985 0.00150 0.00000 0.01701 0.01734 2.85719 R10 2.05464 0.00036 0.00000 0.00027 0.00027 2.05491 R11 2.07884 0.00035 0.00000 0.00601 0.00601 2.08485 R12 2.10077 -0.00090 0.00000 0.00646 0.00840 2.10917 R13 2.91002 0.00084 0.00000 0.00942 0.00992 2.91995 R14 4.55734 0.00546 0.00000 0.15096 0.15089 4.70822 R15 2.08037 0.00121 0.00000 0.00558 0.00558 2.08595 R16 2.09582 -0.00014 0.00000 -0.00978 -0.00938 2.08644 R17 4.67773 0.00687 0.00000 0.10800 0.10752 4.78525 R18 2.67233 -0.00552 0.00000 -0.02601 -0.02681 2.64551 R19 2.02566 -0.00119 0.00000 0.00112 0.00112 2.02678 R20 2.68207 -0.00284 0.00000 -0.00237 -0.00242 2.67965 R21 2.07631 -0.00046 0.00000 0.00098 0.00098 2.07729 R22 2.07201 -0.00016 0.00000 -0.00004 -0.00004 2.07196 R23 2.75634 -0.00456 0.00000 -0.02039 -0.02035 2.73599 R24 2.73964 0.00001 0.00000 0.01544 0.01579 2.75543 R25 2.02745 0.00086 0.00000 0.00052 0.00052 2.02797 R26 2.65522 0.00913 0.00000 0.05030 0.05019 2.70541 A1 2.07097 0.00002 0.00000 -0.00807 -0.00864 2.06232 A2 2.10064 0.00024 0.00000 0.00816 0.00848 2.10912 A3 2.08956 -0.00014 0.00000 0.00161 0.00183 2.09138 A4 2.06758 0.00057 0.00000 0.00669 0.00675 2.07433 A5 2.11474 0.00047 0.00000 0.01280 0.01347 2.12821 A6 1.72937 -0.00135 0.00000 -0.00974 -0.00960 1.71977 A7 2.03119 -0.00119 0.00000 -0.01314 -0.01395 2.01725 A8 1.72825 0.00092 0.00000 0.00668 0.00735 1.73560 A9 1.60349 0.00082 0.00000 -0.01313 -0.01404 1.58945 A10 2.09244 0.00083 0.00000 -0.00178 -0.00234 2.09010 A11 2.13160 -0.00136 0.00000 -0.01050 -0.01001 2.12159 A12 2.01426 0.00035 0.00000 0.00043 -0.00026 2.01400 A13 2.06785 -0.00031 0.00000 -0.00035 -0.00029 2.06757 A14 2.08767 0.00027 0.00000 0.00133 0.00126 2.08893 A15 2.10682 0.00025 0.00000 0.00102 0.00093 2.10775 A16 1.95088 -0.00217 0.00000 -0.03811 -0.03878 1.91211 A17 1.83917 0.00209 0.00000 0.04851 0.04746 1.88664 A18 1.96997 0.00073 0.00000 0.00573 0.00573 1.97570 A19 1.86996 0.00000 0.00000 0.00587 0.00641 1.87636 A20 1.95956 0.00009 0.00000 -0.01484 -0.01520 1.94437 A21 1.86501 -0.00055 0.00000 -0.00057 -0.00044 1.86457 A22 1.54391 -0.00262 0.00000 -0.05467 -0.05508 1.48883 A23 1.98175 0.00016 0.00000 -0.01013 -0.01084 1.97091 A24 1.95075 -0.00157 0.00000 -0.01683 -0.01703 1.93372 A25 1.82398 0.00079 0.00000 0.03344 0.03363 1.85761 A26 1.94547 0.00010 0.00000 -0.01040 -0.01043 1.93504 A27 1.88255 0.00065 0.00000 0.01615 0.01592 1.89847 A28 1.87041 0.00000 0.00000 -0.00768 -0.00753 1.86288 A29 1.53667 -0.00315 0.00000 -0.05238 -0.05280 1.48387 A30 1.76664 0.00026 0.00000 -0.04806 -0.04930 1.71734 A31 1.06456 -0.00239 0.00000 -0.01706 -0.01363 1.05093 A32 2.46734 0.00114 0.00000 0.06497 0.06646 2.53380 A33 2.25187 0.00228 0.00000 0.02352 0.02290 2.27477 A34 1.90105 -0.00018 0.00000 -0.00228 -0.00255 1.89849 A35 1.96275 -0.00094 0.00000 -0.00481 -0.00439 1.95836 A36 2.01722 0.00077 0.00000 0.00442 0.00438 2.02161 A37 1.90509 -0.00076 0.00000 -0.00474 -0.00467 1.90041 A38 1.90447 -0.00058 0.00000 -0.01031 -0.00995 1.89453 A39 1.87989 0.00081 0.00000 0.01035 0.01044 1.89033 A40 1.89446 0.00063 0.00000 -0.00553 -0.00580 1.88867 A41 1.85601 -0.00102 0.00000 0.00637 0.00602 1.86204 A42 0.96354 -0.00117 0.00000 -0.02538 -0.02468 0.93886 A43 1.87823 0.00010 0.00000 -0.01278 -0.01313 1.86510 A44 1.72532 -0.00327 0.00000 -0.02842 -0.02905 1.69628 A45 1.66645 0.00217 0.00000 -0.00971 -0.00780 1.65865 A46 1.69700 0.00072 0.00000 0.05747 0.05666 1.75367 A47 1.09686 -0.00196 0.00000 -0.04740 -0.04755 1.04931 A48 2.55078 0.00062 0.00000 -0.06477 -0.06443 2.48635 A49 2.23058 0.00167 0.00000 0.03063 0.03085 2.26143 A50 1.89944 -0.00052 0.00000 0.00917 0.00945 1.90890 A51 1.96285 -0.00024 0.00000 -0.00825 -0.01034 1.95251 A52 1.86950 -0.00070 0.00000 -0.00872 -0.00949 1.86002 A53 1.86163 0.00295 0.00000 0.01102 0.01040 1.87203 D1 2.99429 0.00021 0.00000 -0.01953 -0.01946 2.97484 D2 -0.55375 -0.00047 0.00000 -0.00492 -0.00462 -0.55836 D3 1.15287 -0.00023 0.00000 -0.02363 -0.02440 1.12848 D4 0.07722 -0.00039 0.00000 -0.02826 -0.02817 0.04906 D5 2.81237 -0.00108 0.00000 -0.01364 -0.01333 2.79904 D6 -1.76420 -0.00084 0.00000 -0.03235 -0.03311 -1.79730 D7 0.03753 -0.00012 0.00000 -0.02016 -0.02047 0.01706 D8 -2.88777 -0.00123 0.00000 -0.03053 -0.03057 -2.91834 D9 2.95606 0.00053 0.00000 -0.01062 -0.01096 2.94510 D10 0.03076 -0.00057 0.00000 -0.02099 -0.02105 0.00970 D11 -1.72416 0.00128 0.00000 0.06611 0.06554 -1.65862 D12 2.53372 0.00115 0.00000 0.05016 0.05112 2.58484 D13 0.50463 0.00017 0.00000 0.01849 0.01844 0.52307 D14 1.01902 0.00099 0.00000 0.08467 0.08427 1.10329 D15 -1.00628 0.00086 0.00000 0.06872 0.06984 -0.93644 D16 -3.03537 -0.00012 0.00000 0.03706 0.03716 -2.99821 D17 2.78235 0.00228 0.00000 0.08376 0.08377 2.86612 D18 0.75704 0.00215 0.00000 0.06780 0.06934 0.82638 D19 -1.27205 0.00117 0.00000 0.03614 0.03666 -1.23539 D20 -2.50977 -0.00082 0.00000 -0.02742 -0.02747 -2.53725 D21 -0.99881 -0.00040 0.00000 0.04556 0.04596 -0.95285 D22 2.93775 -0.00046 0.00000 0.03331 0.03349 2.97125 D23 0.95171 -0.00011 0.00000 0.04877 0.05025 1.00196 D24 1.66267 -0.00130 0.00000 -0.03359 -0.03390 1.62876 D25 -3.10955 -0.00089 0.00000 0.03938 0.03953 -3.07002 D26 0.82701 -0.00094 0.00000 0.02714 0.02706 0.85407 D27 -1.15904 -0.00059 0.00000 0.04260 0.04382 -1.11522 D28 -0.38084 -0.00036 0.00000 -0.01842 -0.01777 -0.39861 D29 1.13012 0.00006 0.00000 0.05455 0.05567 1.18579 D30 -1.21650 0.00000 0.00000 0.04231 0.04320 -1.17330 D31 3.08064 0.00035 0.00000 0.05777 0.05996 3.14059 D32 -2.96822 -0.00064 0.00000 -0.02236 -0.02201 -2.99022 D33 -0.04538 0.00048 0.00000 -0.01183 -0.01176 -0.05714 D34 0.50543 -0.00010 0.00000 0.02008 0.02020 0.52563 D35 -2.85491 0.00103 0.00000 0.03060 0.03044 -2.82447 D36 -0.50283 -0.00046 0.00000 -0.00658 -0.00652 -0.50935 D37 1.71635 -0.00152 0.00000 -0.04356 -0.04309 1.67326 D38 -2.54976 -0.00182 0.00000 -0.04171 -0.04140 -2.59116 D39 2.95701 -0.00004 0.00000 0.03437 0.03423 2.99124 D40 -1.10699 -0.00110 0.00000 -0.00261 -0.00234 -1.10933 D41 0.91008 -0.00140 0.00000 -0.00076 -0.00065 0.90943 D42 -0.63933 -0.00087 0.00000 -0.05187 -0.05325 -0.69257 D43 -2.71932 0.00057 0.00000 -0.03532 -0.03598 -2.75529 D44 1.46029 0.00077 0.00000 -0.02071 -0.02130 1.43900 D45 0.00623 0.00054 0.00000 -0.00725 -0.00707 -0.00083 D46 -2.21570 0.00247 0.00000 0.03297 0.03297 -2.18273 D47 2.01876 0.00202 0.00000 0.03834 0.03844 2.05720 D48 2.23046 -0.00175 0.00000 -0.06727 -0.06714 2.16331 D49 0.00853 0.00018 0.00000 -0.02705 -0.02711 -0.01858 D50 -2.04020 -0.00028 0.00000 -0.02167 -0.02164 -2.06184 D51 -2.00743 -0.00204 0.00000 -0.06868 -0.06797 -2.07539 D52 2.05383 -0.00011 0.00000 -0.02846 -0.02793 2.02590 D53 0.00510 -0.00057 0.00000 -0.02308 -0.02246 -0.01736 D54 0.53275 -0.00004 0.00000 0.01610 0.01509 0.54784 D55 -1.32526 0.00024 0.00000 0.06932 0.07002 -1.25525 D56 2.70646 -0.00178 0.00000 0.05411 0.05504 2.76150 D57 1.12949 0.00190 0.00000 0.10739 0.10378 1.23327 D58 0.75327 0.00084 0.00000 -0.03543 -0.03457 0.71870 D59 -1.36078 -0.00009 0.00000 -0.04950 -0.04897 -1.40975 D60 2.82571 -0.00056 0.00000 -0.04175 -0.04105 2.78467 D61 1.21158 0.00109 0.00000 0.07316 0.07120 1.28279 D62 -2.82700 0.00404 0.00000 0.13012 0.13077 -2.69623 D63 -1.25032 -0.00116 0.00000 0.06515 0.06458 -1.18574 D64 -0.92626 0.00000 0.00000 -0.05499 -0.05361 -0.97988 D65 0.04627 -0.00102 0.00000 -0.06376 -0.06388 -0.01761 D66 1.11206 -0.00346 0.00000 -0.08704 -0.08754 1.02451 D67 -2.71287 -0.00228 0.00000 -0.04233 -0.04300 -2.75587 D68 -2.00150 0.00339 0.00000 0.01139 0.01347 -1.98803 D69 -1.02896 0.00237 0.00000 0.00263 0.00321 -1.02576 D70 0.03682 -0.00007 0.00000 -0.02065 -0.02046 0.01636 D71 2.49507 0.00111 0.00000 0.02405 0.02409 2.51916 D72 1.78757 0.00195 0.00000 -0.01306 -0.01133 1.77624 D73 2.76011 0.00093 0.00000 -0.02182 -0.02160 2.73851 D74 -2.45729 -0.00150 0.00000 -0.04510 -0.04526 -2.50255 D75 0.00096 -0.00033 0.00000 -0.00040 -0.00071 0.00025 D76 2.58720 0.00168 0.00000 -0.03188 -0.03178 2.55543 D77 0.15551 -0.00082 0.00000 -0.03288 -0.03229 0.12322 D78 -2.45431 -0.00325 0.00000 -0.06427 -0.06320 -2.51751 D79 -1.80346 -0.00064 0.00000 -0.04285 -0.04248 -1.84594 D80 2.27701 -0.00164 0.00000 -0.05213 -0.05184 2.22517 D81 0.24888 -0.00226 0.00000 -0.05394 -0.05330 0.19558 D82 1.80613 -0.00040 0.00000 0.04187 0.04194 1.84807 D83 -2.26493 0.00062 0.00000 0.03666 0.03688 -2.22804 D84 -0.24662 0.00134 0.00000 0.04926 0.04927 -0.19735 D85 -2.08900 0.00039 0.00000 0.04786 0.04763 -2.04137 D86 -2.57105 -0.00079 0.00000 -0.01273 -0.00870 -2.57975 D87 -0.15645 0.00125 0.00000 0.03227 0.03242 -0.12404 D88 2.41490 0.00307 0.00000 0.08490 0.08454 2.49944 Item Value Threshold Converged? Maximum Force 0.009131 0.000450 NO RMS Force 0.001743 0.000300 NO Maximum Displacement 0.207199 0.001800 NO RMS Displacement 0.041393 0.001200 NO Predicted change in Energy=-6.672362D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.666044 -1.338319 -1.673134 2 6 0 -2.282793 -1.345555 -1.701238 3 6 0 -3.555578 1.055284 -1.536875 4 6 0 -4.323258 -0.094451 -1.577253 5 1 0 -4.224983 -2.257866 -1.522907 6 1 0 -1.759615 -2.298860 -1.616151 7 1 0 -4.027468 2.013079 -1.321313 8 1 0 -5.384953 -0.062857 -1.344289 9 6 0 -1.499511 -0.232974 -2.315711 10 1 0 -1.249264 -0.489849 -3.359055 11 1 0 -0.539648 -0.133772 -1.754861 12 6 0 -2.212808 1.134846 -2.227278 13 1 0 -2.312745 1.591600 -3.227202 14 1 0 -1.592051 1.821034 -1.624914 15 6 0 -2.617721 0.644670 0.369184 16 6 0 -3.756350 -0.936366 1.621227 17 6 0 -1.918464 -0.564477 0.275127 18 1 0 -2.256495 1.649378 0.471100 19 1 0 -3.545594 -0.894313 2.699270 20 1 0 -4.683231 -1.447527 1.335261 21 1 0 -0.861088 -0.746314 0.298592 22 8 0 -2.651259 -1.590775 0.952859 23 8 0 -3.809738 0.426463 1.105544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383556 0.000000 3 C 2.400022 2.722320 0.000000 4 C 1.410082 2.396692 1.383060 0.000000 5 H 1.086530 2.153187 3.380127 2.166328 0.000000 6 H 2.135499 1.090755 3.805529 3.381301 2.467471 7 H 3.389140 3.803768 1.089274 2.143520 4.280259 8 H 2.165546 3.375815 2.152659 1.087412 2.489076 9 C 2.515663 1.492964 2.548256 2.921996 3.486678 10 H 3.066440 2.132785 3.320672 3.574996 3.918192 11 H 3.351413 2.123640 3.249186 3.787981 4.259962 12 C 2.921561 2.536534 1.511959 2.527391 4.006929 13 H 3.582034 3.310036 2.165519 3.099558 4.623814 14 H 3.779587 3.241948 2.109399 3.336292 4.855940 15 C 3.033528 2.891335 2.163618 2.691426 3.819426 16 C 3.320021 3.657537 3.739062 3.355664 3.442609 17 C 2.729211 2.156116 2.930379 3.071689 3.379426 18 H 3.938388 3.699914 2.464250 3.392373 4.808072 19 H 4.396541 4.600300 4.663256 4.419637 4.488611 20 H 3.177583 3.872057 3.973012 3.231583 3.005954 21 H 3.479361 2.525797 3.724912 3.991283 4.113202 22 O 2.826546 2.690749 3.744088 3.381720 3.008493 23 O 3.294868 3.653715 2.728074 2.780729 3.779789 6 7 8 9 10 6 H 0.000000 7 H 4.880871 0.000000 8 H 4.268102 2.480484 0.000000 9 C 2.196571 3.524791 4.008648 0.000000 10 H 2.563337 4.258574 4.620122 1.103257 0.000000 11 H 2.489010 4.118473 4.863186 1.116123 1.789912 12 C 3.516987 2.210216 3.503807 1.545169 2.202038 13 H 4.247013 2.598140 3.964977 2.195731 2.341112 14 H 4.123309 2.461770 4.244278 2.169035 2.909454 15 C 3.652707 2.591855 3.330790 3.037978 4.130324 16 C 4.040291 4.175078 3.494231 4.592119 5.593574 17 C 2.571041 3.693280 3.858844 2.645346 3.696036 18 H 4.493561 2.545853 4.001828 3.447113 4.501210 19 H 4.877021 4.985000 4.519395 5.456543 6.491535 20 H 4.240652 4.411712 3.096726 4.994077 5.894563 21 H 2.623736 4.501589 4.861226 2.739649 3.687118 22 O 2.810022 4.478122 3.883878 3.722055 4.665858 23 O 4.363257 2.907643 2.953374 4.180549 5.227647 11 12 13 14 15 11 H 0.000000 12 C 2.152216 0.000000 13 H 2.878987 1.103838 0.000000 14 H 2.223894 1.104099 1.771825 0.000000 15 C 3.071796 2.673170 3.731444 2.532244 0.000000 16 C 4.731734 4.635022 5.655251 4.777539 2.315980 17 C 2.491485 3.039140 4.131638 3.067143 1.399944 18 H 3.328978 2.747343 3.699181 2.205500 1.072524 19 H 5.427101 5.492238 6.543909 5.466993 2.942570 20 H 5.333300 5.046119 5.972567 5.385306 3.094661 21 H 2.166842 3.427233 4.472624 3.290206 2.241780 22 O 3.730082 4.211237 5.264504 4.405369 2.310631 23 O 4.380556 3.762936 4.729822 3.783961 1.418008 16 17 18 19 20 16 C 0.000000 17 C 2.308270 0.000000 18 H 3.202878 2.248071 0.000000 19 H 1.099256 2.938165 3.618961 0.000000 20 H 1.096435 3.089918 4.028230 1.860319 0.000000 21 H 3.188734 1.073154 2.777816 3.604404 4.021835 22 O 1.447824 1.431641 3.299473 2.082030 2.072598 23 O 1.458110 2.290955 2.076199 2.086669 2.080288 21 22 23 21 H 0.000000 22 O 2.084680 0.000000 23 O 3.274312 2.331231 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 -0.553524 -0.614436 1.505567 2 6 0 -0.950903 -1.343295 0.398732 3 6 0 -1.045151 1.373542 0.254027 4 6 0 -0.592965 0.792788 1.424969 5 1 0 -0.036782 -1.094131 2.332257 6 1 0 -0.778296 -2.420253 0.388042 7 1 0 -0.952781 2.449774 0.113630 8 1 0 -0.097556 1.389950 2.186832 9 6 0 -2.007837 -0.850565 -0.533496 10 1 0 -2.983513 -1.276332 -0.243748 11 1 0 -1.768900 -1.224898 -1.557465 12 6 0 -2.069575 0.690734 -0.623667 13 1 0 -3.085914 1.057462 -0.397779 14 1 0 -1.844915 0.995289 -1.660879 15 6 0 0.577526 0.676353 -0.995809 16 6 0 2.439085 0.017408 0.214211 17 6 0 0.598789 -0.723113 -0.966063 18 1 0 0.327902 1.350068 -1.792116 19 1 0 3.375593 0.022885 -0.361365 20 1 0 2.548496 0.044511 1.304837 21 1 0 0.380237 -1.426875 -1.746200 22 8 0 1.679784 -1.164107 -0.137468 23 8 0 1.638186 1.166112 -0.192141 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9370406 1.1104112 1.0215730 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.4302264655 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex2\exo\endo ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 -0.004917 -0.000261 0.002898 Ang= -0.65 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = 0.151818679575E-02 A.U. after 16 cycles NFock= 15 Conv=0.64D-08 -V/T= 1.0000 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 0.000454564 -0.000553482 0.001575203 2 6 -0.003079255 -0.009118869 0.000318906 3 6 -0.000597447 -0.000461946 -0.004926287 4 6 -0.000421129 0.002049867 -0.000139976 5 1 -0.000085082 -0.000171357 -0.000896222 6 1 0.001380731 0.000080056 0.001358338 7 1 0.000981519 0.000097935 0.000971758 8 1 -0.000225972 0.000179606 -0.001087434 9 6 0.006995078 0.010359822 0.002495513 10 1 -0.000380915 0.000954256 -0.001741791 11 1 0.002952358 -0.001419433 -0.007300262 12 6 -0.001960067 -0.001487166 0.003676903 13 1 -0.002038866 -0.001117679 -0.000623531 14 1 0.005366457 0.004947054 -0.003890781 15 6 -0.002639665 -0.009611041 0.011021575 16 6 -0.002422384 0.001261867 -0.003226964 17 6 -0.010599282 -0.003396509 0.010672295 18 1 -0.002759871 0.001147837 -0.004769781 19 1 -0.000228529 0.000273944 -0.000380455 20 1 0.000060402 0.000534977 -0.000759884 21 1 -0.001552979 -0.003368134 -0.006199943 22 8 0.007414089 0.008875068 -0.000152006 23 8 0.003386244 -0.000056671 0.004004825 ------------------------------------------------------------------- Cartesian Forces: Max 0.011021575 RMS 0.004135183 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008923952 RMS 0.001619686 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 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.26615 -0.00794 -0.00241 0.00102 0.00444 Eigenvalues --- 0.00770 0.00920 0.01042 0.01226 0.01401 Eigenvalues --- 0.01610 0.01656 0.01845 0.01977 0.02139 Eigenvalues --- 0.02273 0.02358 0.02514 0.02855 0.02971 Eigenvalues --- 0.03346 0.03615 0.04028 0.04215 0.04846 Eigenvalues --- 0.04924 0.05351 0.05650 0.05919 0.06152 Eigenvalues --- 0.06351 0.07349 0.07734 0.08231 0.08668 Eigenvalues --- 0.08951 0.10188 0.10579 0.13171 0.13606 Eigenvalues --- 0.14405 0.15072 0.16399 0.18867 0.20008 Eigenvalues --- 0.20944 0.22072 0.22703 0.23131 0.23563 Eigenvalues --- 0.24085 0.26841 0.26993 0.27010 0.27769 Eigenvalues --- 0.28075 0.28614 0.28791 0.33052 0.43728 Eigenvalues --- 0.49000 0.54968 0.66053 Eigenvectors required to have negative eigenvalues: R6 R18 R7 R2 A25 1 -0.52746 0.25144 0.22005 -0.17240 -0.17147 A29 D58 R1 A6 D38 1 -0.16248 -0.15939 0.15508 -0.15148 -0.15059 RFO step: Lambda0=1.567304494D-04 Lambda=-1.40703001D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.504 Iteration 1 RMS(Cart)= 0.03478666 RMS(Int)= 0.00131701 Iteration 2 RMS(Cart)= 0.00135481 RMS(Int)= 0.00061486 Iteration 3 RMS(Cart)= 0.00000169 RMS(Int)= 0.00061486 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00061486 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61454 0.00050 0.00000 0.00512 0.00518 2.61972 R2 2.66467 0.00209 0.00000 -0.00205 -0.00196 2.66271 R3 2.05324 0.00006 0.00000 -0.00063 -0.00063 2.05261 R4 2.06123 0.00070 0.00000 -0.00047 -0.00047 2.06076 R5 2.82129 0.00774 0.00000 0.08337 0.08349 2.90479 R6 4.07447 0.00209 0.00000 -0.07301 -0.07277 4.00170 R7 2.61360 -0.00030 0.00000 0.00105 0.00108 2.61468 R8 2.05843 -0.00015 0.00000 -0.00111 -0.00111 2.05732 R9 2.85719 -0.00204 0.00000 0.00764 0.00769 2.86488 R10 2.05491 -0.00001 0.00000 -0.00025 -0.00025 2.05466 R11 2.08485 0.00134 0.00000 0.00675 0.00675 2.09160 R12 2.10917 -0.00306 0.00000 -0.02662 -0.02495 2.08421 R13 2.91995 -0.00094 0.00000 0.00044 0.00104 2.92098 R14 4.70822 0.00581 0.00000 0.18611 0.18557 4.89379 R15 2.08595 0.00029 0.00000 0.00499 0.00499 2.09094 R16 2.08644 0.00213 0.00000 -0.00383 -0.00375 2.08269 R17 4.78525 0.00652 0.00000 0.09070 0.09011 4.87536 R18 2.64551 -0.00087 0.00000 -0.00289 -0.00333 2.64218 R19 2.02678 -0.00031 0.00000 -0.00383 -0.00383 2.02295 R20 2.67965 -0.00211 0.00000 -0.01192 -0.01163 2.66801 R21 2.07729 -0.00041 0.00000 0.00025 0.00025 2.07755 R22 2.07196 -0.00010 0.00000 0.00008 0.00008 2.07204 R23 2.73599 -0.00002 0.00000 0.01127 0.01096 2.74695 R24 2.75543 -0.00446 0.00000 -0.02214 -0.02220 2.73322 R25 2.02797 -0.00110 0.00000 -0.00009 -0.00009 2.02788 R26 2.70541 -0.00892 0.00000 -0.07006 -0.07018 2.63523 A1 2.06232 -0.00010 0.00000 0.00382 0.00353 2.06586 A2 2.10912 0.00006 0.00000 -0.00209 -0.00204 2.10708 A3 2.09138 0.00025 0.00000 0.00156 0.00165 2.09304 A4 2.07433 0.00089 0.00000 0.01129 0.01111 2.08544 A5 2.12821 -0.00110 0.00000 -0.02731 -0.02751 2.10071 A6 1.71977 0.00115 0.00000 0.01214 0.01261 1.73238 A7 2.01725 0.00016 0.00000 0.00302 0.00271 2.01996 A8 1.73560 -0.00061 0.00000 -0.00940 -0.00917 1.72643 A9 1.58945 -0.00055 0.00000 0.02998 0.02979 1.61924 A10 2.09010 0.00038 0.00000 0.00379 0.00396 2.09406 A11 2.12159 0.00087 0.00000 -0.00231 -0.00249 2.11910 A12 2.01400 -0.00112 0.00000 -0.00297 -0.00296 2.01103 A13 2.06757 0.00013 0.00000 0.00531 0.00501 2.07258 A14 2.08893 -0.00002 0.00000 0.00036 0.00043 2.08936 A15 2.10775 -0.00007 0.00000 -0.00363 -0.00349 2.10427 A16 1.91211 0.00075 0.00000 0.00357 0.00401 1.91611 A17 1.88664 -0.00045 0.00000 -0.01536 -0.01498 1.87165 A18 1.97570 -0.00115 0.00000 -0.01476 -0.01582 1.95989 A19 1.87636 -0.00085 0.00000 -0.00806 -0.00839 1.86798 A20 1.94437 -0.00059 0.00000 -0.01463 -0.01507 1.92929 A21 1.86457 0.00232 0.00000 0.05039 0.05123 1.91579 A22 1.48883 0.00037 0.00000 -0.05187 -0.05157 1.43726 A23 1.97091 0.00153 0.00000 0.00925 0.00886 1.97977 A24 1.93372 -0.00204 0.00000 -0.00888 -0.00861 1.92511 A25 1.85761 0.00145 0.00000 0.00502 0.00485 1.86245 A26 1.93504 -0.00021 0.00000 -0.00883 -0.00905 1.92599 A27 1.89847 -0.00152 0.00000 0.01414 0.01468 1.91314 A28 1.86288 0.00083 0.00000 -0.01068 -0.01096 1.85192 A29 1.48387 0.00048 0.00000 -0.00719 -0.00652 1.47735 A30 1.71734 -0.00067 0.00000 -0.02129 -0.02152 1.69581 A31 1.05093 -0.00056 0.00000 -0.02631 -0.02402 1.02691 A32 2.53380 0.00010 0.00000 0.02079 0.02157 2.55537 A33 2.27477 0.00158 0.00000 0.03246 0.03125 2.30603 A34 1.89849 0.00101 0.00000 0.00764 0.00722 1.90572 A35 1.95836 -0.00152 0.00000 -0.00966 -0.00993 1.94842 A36 2.02161 0.00042 0.00000 0.00266 0.00264 2.02424 A37 1.90041 -0.00009 0.00000 -0.00925 -0.00858 1.89184 A38 1.89453 -0.00058 0.00000 -0.00103 -0.00112 1.89340 A39 1.89033 0.00077 0.00000 0.00137 0.00125 1.89158 A40 1.88867 0.00006 0.00000 0.00750 0.00813 1.89680 A41 1.86204 -0.00068 0.00000 -0.00149 -0.00276 1.85928 A42 0.93886 -0.00005 0.00000 -0.01359 -0.01453 0.92433 A43 1.86510 0.00160 0.00000 0.02166 0.02206 1.88716 A44 1.69628 -0.00363 0.00000 -0.07252 -0.07308 1.62319 A45 1.65865 0.00115 0.00000 0.03417 0.03465 1.69330 A46 1.75367 0.00054 0.00000 0.03836 0.03813 1.79180 A47 1.04931 -0.00186 0.00000 -0.07250 -0.07193 0.97738 A48 2.48635 0.00139 0.00000 -0.00469 -0.00601 2.48034 A49 2.26143 0.00181 0.00000 0.01682 0.01675 2.27818 A50 1.90890 -0.00107 0.00000 -0.00017 -0.00117 1.90773 A51 1.95251 -0.00012 0.00000 -0.00151 -0.00101 1.95151 A52 1.86002 0.00202 0.00000 0.01862 0.01706 1.87708 A53 1.87203 -0.00097 0.00000 -0.00497 -0.00588 1.86615 D1 2.97484 0.00107 0.00000 0.00719 0.00735 2.98219 D2 -0.55836 0.00098 0.00000 -0.03035 -0.03007 -0.58844 D3 1.12848 0.00081 0.00000 0.00733 0.00682 1.13530 D4 0.04906 -0.00007 0.00000 -0.01026 -0.01002 0.03904 D5 2.79904 -0.00017 0.00000 -0.04780 -0.04744 2.75160 D6 -1.79730 -0.00033 0.00000 -0.01012 -0.01055 -1.80785 D7 0.01706 -0.00047 0.00000 -0.01196 -0.01187 0.00519 D8 -2.91834 -0.00072 0.00000 -0.02246 -0.02229 -2.94063 D9 2.94510 0.00064 0.00000 0.00484 0.00488 2.94998 D10 0.00970 0.00039 0.00000 -0.00566 -0.00553 0.00417 D11 -1.65862 0.00108 0.00000 0.09380 0.09392 -1.56470 D12 2.58484 0.00194 0.00000 0.11012 0.11010 2.69493 D13 0.52307 0.00004 0.00000 0.06652 0.06598 0.58905 D14 1.10329 0.00116 0.00000 0.05942 0.05992 1.16322 D15 -0.93644 0.00202 0.00000 0.07575 0.07610 -0.86034 D16 -2.99821 0.00012 0.00000 0.03214 0.03199 -2.96622 D17 2.86612 0.00023 0.00000 0.06402 0.06481 2.93093 D18 0.82638 0.00109 0.00000 0.08035 0.08099 0.90738 D19 -1.23539 -0.00081 0.00000 0.03674 0.03688 -1.19851 D20 -2.53725 0.00172 0.00000 0.00516 0.00571 -2.53153 D21 -0.95285 0.00123 0.00000 0.03427 0.03405 -0.91880 D22 2.97125 0.00038 0.00000 0.04480 0.04430 3.01555 D23 1.00196 0.00085 0.00000 0.05118 0.05153 1.05349 D24 1.62876 0.00063 0.00000 -0.00757 -0.00698 1.62178 D25 -3.07002 0.00014 0.00000 0.02153 0.02135 -3.04867 D26 0.85407 -0.00071 0.00000 0.03206 0.03160 0.88568 D27 -1.11522 -0.00024 0.00000 0.03844 0.03883 -1.07638 D28 -0.39861 0.00063 0.00000 -0.01552 -0.01454 -0.41315 D29 1.18579 0.00014 0.00000 0.01359 0.01379 1.19959 D30 -1.17330 -0.00070 0.00000 0.02412 0.02405 -1.14925 D31 3.14059 -0.00024 0.00000 0.03050 0.03128 -3.11131 D32 -2.99022 0.00066 0.00000 0.01964 0.01990 -2.97032 D33 -0.05714 0.00093 0.00000 0.03076 0.03090 -0.02624 D34 0.52563 0.00047 0.00000 0.02488 0.02514 0.55077 D35 -2.82447 0.00074 0.00000 0.03600 0.03614 -2.78833 D36 -0.50935 0.00043 0.00000 0.01827 0.01883 -0.49051 D37 1.67326 -0.00028 0.00000 0.00665 0.00681 1.68007 D38 -2.59116 0.00047 0.00000 -0.00770 -0.00781 -2.59897 D39 2.99124 -0.00003 0.00000 0.02193 0.02244 3.01369 D40 -1.10933 -0.00075 0.00000 0.01032 0.01042 -1.09891 D41 0.90943 0.00001 0.00000 -0.00403 -0.00420 0.90523 D42 -0.69257 -0.00022 0.00000 -0.01682 -0.01408 -0.70665 D43 -2.75529 -0.00041 0.00000 -0.00850 -0.00656 -2.76186 D44 1.43900 -0.00050 0.00000 -0.01405 -0.01205 1.42695 D45 -0.00083 -0.00086 0.00000 -0.05909 -0.05903 -0.05986 D46 -2.18273 0.00084 0.00000 -0.04744 -0.04725 -2.22998 D47 2.05720 0.00087 0.00000 -0.03789 -0.03744 2.01976 D48 2.16331 -0.00120 0.00000 -0.07703 -0.07683 2.08648 D49 -0.01858 0.00050 0.00000 -0.06538 -0.06505 -0.08363 D50 -2.06184 0.00053 0.00000 -0.05582 -0.05524 -2.11708 D51 -2.07539 -0.00116 0.00000 -0.06462 -0.06469 -2.14008 D52 2.02590 0.00054 0.00000 -0.05297 -0.05291 1.97299 D53 -0.01736 0.00057 0.00000 -0.04342 -0.04310 -0.06046 D54 0.54784 0.00163 0.00000 0.05046 0.05130 0.59914 D55 -1.25525 0.00003 0.00000 0.05103 0.05159 -1.20365 D56 2.76150 -0.00223 0.00000 0.03670 0.03721 2.79871 D57 1.23327 0.00133 0.00000 0.13260 0.13208 1.36535 D58 0.71870 0.00136 0.00000 0.00590 0.00577 0.72447 D59 -1.40975 -0.00046 0.00000 -0.01602 -0.01628 -1.42603 D60 2.78467 0.00014 0.00000 -0.00717 -0.00719 2.77748 D61 1.28279 -0.00091 0.00000 -0.00634 -0.00690 1.27589 D62 -2.69623 0.00159 0.00000 0.05437 0.05498 -2.64125 D63 -1.18574 -0.00215 0.00000 -0.01623 -0.01682 -1.20256 D64 -0.97988 0.00044 0.00000 -0.01248 -0.01229 -0.99217 D65 -0.01761 0.00054 0.00000 -0.01715 -0.01768 -0.03529 D66 1.02451 -0.00195 0.00000 -0.08514 -0.08577 0.93875 D67 -2.75587 -0.00112 0.00000 -0.06007 -0.06072 -2.81659 D68 -1.98803 0.00239 0.00000 0.05443 0.05555 -1.93248 D69 -1.02576 0.00249 0.00000 0.04977 0.05015 -0.97560 D70 0.01636 0.00000 0.00000 -0.01823 -0.01793 -0.00157 D71 2.51916 0.00083 0.00000 0.00684 0.00712 2.52628 D72 1.77624 0.00099 0.00000 0.00362 0.00427 1.78051 D73 2.73851 0.00109 0.00000 -0.00104 -0.00112 2.73739 D74 -2.50255 -0.00140 0.00000 -0.06904 -0.06920 -2.57176 D75 0.00025 -0.00057 0.00000 -0.04397 -0.04415 -0.04390 D76 2.55543 0.00068 0.00000 -0.01030 -0.01039 2.54504 D77 0.12322 -0.00028 0.00000 -0.01602 -0.01648 0.10673 D78 -2.51751 -0.00242 0.00000 -0.07201 -0.07118 -2.58869 D79 -1.84594 -0.00018 0.00000 -0.08692 -0.08730 -1.93324 D80 2.22517 -0.00116 0.00000 -0.08499 -0.08572 2.13944 D81 0.19558 -0.00127 0.00000 -0.09364 -0.09439 0.10119 D82 1.84807 0.00065 0.00000 0.05969 0.05892 1.90699 D83 -2.22804 0.00083 0.00000 0.06727 0.06688 -2.16116 D84 -0.19735 0.00141 0.00000 0.07183 0.07096 -0.12639 D85 -2.04137 -0.00069 0.00000 0.04957 0.04877 -1.99260 D86 -2.57975 -0.00050 0.00000 -0.00627 -0.00443 -2.58418 D87 -0.12404 0.00128 0.00000 0.08685 0.08691 -0.03713 D88 2.49944 0.00280 0.00000 0.11436 0.11403 2.61347 Item Value Threshold Converged? Maximum Force 0.008924 0.000450 NO RMS Force 0.001620 0.000300 NO Maximum Displacement 0.156672 0.001800 NO RMS Displacement 0.034905 0.001200 NO Predicted change in Energy=-6.809385D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.667002 -1.330606 -1.650426 2 6 0 -2.280861 -1.351345 -1.648305 3 6 0 -3.549459 1.067396 -1.545108 4 6 0 -4.317902 -0.082190 -1.593904 5 1 0 -4.235946 -2.245138 -1.509888 6 1 0 -1.758419 -2.302468 -1.540472 7 1 0 -4.019662 2.027823 -1.340821 8 1 0 -5.387942 -0.040385 -1.405634 9 6 0 -1.485944 -0.226875 -2.331310 10 1 0 -1.304302 -0.487179 -3.391647 11 1 0 -0.500894 -0.176666 -1.837769 12 6 0 -2.195394 1.142121 -2.222800 13 1 0 -2.291633 1.605984 -3.222733 14 1 0 -1.578869 1.831884 -1.623820 15 6 0 -2.639425 0.636386 0.401527 16 6 0 -3.751503 -0.950432 1.634153 17 6 0 -1.931322 -0.563684 0.286039 18 1 0 -2.319096 1.655837 0.465381 19 1 0 -3.579492 -0.928443 2.719781 20 1 0 -4.650526 -1.482411 1.300955 21 1 0 -0.875549 -0.747986 0.231831 22 8 0 -2.595554 -1.561337 0.998863 23 8 0 -3.813965 0.411798 1.152089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386297 0.000000 3 C 2.403190 2.733184 0.000000 4 C 1.409046 2.400676 1.383630 0.000000 5 H 1.086194 2.154155 3.383103 2.166131 0.000000 6 H 2.144597 1.090508 3.816258 3.388723 2.478380 7 H 3.391057 3.812709 1.088689 2.145961 4.281770 8 H 2.164771 3.381044 2.150966 1.087281 2.489760 9 C 2.537486 1.537148 2.559559 2.929963 3.508651 10 H 3.053779 2.177083 3.296534 3.532376 3.902047 11 H 3.375042 2.141040 3.305614 3.825956 4.282137 12 C 2.933875 2.560220 1.516028 2.529721 4.018162 13 H 3.603796 3.350334 2.164862 3.099803 4.641695 14 H 3.789769 3.259807 2.115150 3.341687 4.867766 15 C 3.022497 2.877752 2.191648 2.704696 3.808618 16 C 3.307587 3.619122 3.770962 3.390427 3.434522 17 C 2.711209 2.117610 2.938008 3.076001 3.371044 18 H 3.900299 3.675904 2.429428 3.355087 4.774265 19 H 4.389545 4.576620 4.708880 4.457495 4.478249 20 H 3.114646 3.785580 3.976675 3.232873 2.941847 21 H 3.416804 2.423604 3.688214 3.953022 4.070297 22 O 2.867049 2.674065 3.780471 3.446273 3.074459 23 O 3.303281 3.647093 2.788305 2.835216 3.784640 6 7 8 9 10 6 H 0.000000 7 H 4.889223 0.000000 8 H 4.278860 2.480700 0.000000 9 C 2.237801 3.533335 4.014629 0.000000 10 H 2.632175 4.231347 4.562893 1.106827 0.000000 11 H 2.487727 4.181920 4.908009 1.102918 1.776631 12 C 3.538603 2.211404 3.501206 1.545718 2.194281 13 H 4.288393 2.589522 3.949621 2.191607 2.320493 14 H 4.139088 2.464944 4.249945 2.178914 2.928934 15 C 3.631032 2.622390 3.358303 3.089359 4.175299 16 C 3.984799 4.218101 3.570213 4.623979 5.609104 17 C 2.527727 3.704558 3.883790 2.676251 3.731538 18 H 4.472805 2.508518 3.974378 3.472784 4.527581 19 H 4.832598 5.041998 4.591098 5.512591 6.536111 20 H 4.136482 4.438323 3.154180 4.978383 5.848778 21 H 2.517326 4.479263 4.852184 2.685858 3.658065 22 O 2.774579 4.514895 3.986519 3.755273 4.700821 23 O 4.340782 2.977994 3.037074 4.238119 5.268026 11 12 13 14 15 11 H 0.000000 12 C 2.181463 0.000000 13 H 2.881443 1.106479 0.000000 14 H 2.289558 1.102113 1.765102 0.000000 15 C 3.201377 2.709248 3.767803 2.579927 0.000000 16 C 4.818652 4.655786 5.679421 4.803749 2.296535 17 C 2.589684 3.045288 4.141106 3.083914 1.398184 18 H 3.459541 2.739621 3.688553 2.223441 1.070498 19 H 5.551053 5.534624 6.587516 5.521663 2.950714 20 H 5.364326 5.033159 5.963750 5.382744 3.056599 21 H 2.179453 3.367449 4.413670 3.254816 2.248676 22 O 3.788323 4.224681 5.286413 4.407500 2.277877 23 O 4.501331 3.813532 4.783581 3.836401 1.411852 16 17 18 19 20 16 C 0.000000 17 C 2.297835 0.000000 18 H 3.195380 2.260267 0.000000 19 H 1.099390 2.961860 3.653685 0.000000 20 H 1.096478 3.044369 3.997793 1.862004 0.000000 21 H 3.206026 1.073109 2.813670 3.678827 3.991598 22 O 1.453622 1.394502 3.272803 2.080924 2.078556 23 O 1.446360 2.290405 2.062482 2.075784 2.076059 21 22 23 21 H 0.000000 22 O 2.051413 0.000000 23 O 3.290329 2.324062 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 -0.547345 -0.553032 1.524246 2 6 0 -0.904028 -1.336376 0.437522 3 6 0 -1.078783 1.380879 0.200280 4 6 0 -0.635524 0.847534 1.397568 5 1 0 -0.038668 -0.988763 2.379351 6 1 0 -0.703170 -2.408006 0.459311 7 1 0 -1.004758 2.452219 0.021413 8 1 0 -0.189614 1.486361 2.156016 9 6 0 -2.030057 -0.887439 -0.507643 10 1 0 -3.001051 -1.274936 -0.144212 11 1 0 -1.841136 -1.357285 -1.487430 12 6 0 -2.084519 0.649126 -0.666539 13 1 0 -3.107088 1.020793 -0.465262 14 1 0 -1.860278 0.921280 -1.710713 15 6 0 0.604370 0.649907 -0.998050 16 6 0 2.441376 0.028991 0.232377 17 6 0 0.610503 -0.746065 -0.919681 18 1 0 0.325263 1.323882 -1.781519 19 1 0 3.402619 0.024727 -0.301152 20 1 0 2.499618 0.061825 1.326814 21 1 0 0.328872 -1.486407 -1.643656 22 8 0 1.698357 -1.159914 -0.151608 23 8 0 1.668323 1.162809 -0.224573 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9400470 1.0977836 1.0089059 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.8436161027 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex2\exo\endo ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999851 0.016884 0.001558 -0.003382 Ang= 1.98 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.169018744310E-02 A.U. after 17 cycles NFock= 16 Conv=0.34D-08 -V/T= 1.0000 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 0.003325035 -0.000628753 -0.000051470 2 6 0.005331008 0.008915739 -0.012056737 3 6 0.001081040 -0.003240811 -0.007134934 4 6 -0.000091923 0.003349925 0.000006156 5 1 -0.000141077 -0.000120851 -0.000186780 6 1 0.001075967 0.002124717 0.000025066 7 1 0.000967071 -0.000125796 0.001120866 8 1 -0.000146350 -0.000072818 -0.000356005 9 6 -0.010014074 -0.007907980 0.009576258 10 1 -0.002000498 -0.000747105 0.001584341 11 1 0.004261967 0.001724543 -0.003601600 12 6 -0.002206373 -0.003346733 0.005001716 13 1 -0.002124466 -0.001490877 0.000099671 14 1 0.005798167 0.003852157 -0.002314859 15 6 -0.000238006 0.000499664 0.003614041 16 6 -0.002776316 -0.003543516 0.000160415 17 6 0.001024514 0.008794772 -0.001009899 18 1 -0.000727318 0.000936761 -0.003392954 19 1 -0.000089403 -0.000651646 -0.000101049 20 1 -0.000027147 0.000140866 -0.000742514 21 1 0.000862709 -0.000938613 -0.003413606 22 8 -0.004291354 -0.010963378 0.010867441 23 8 0.001146825 0.003439732 0.002306436 ------------------------------------------------------------------- Cartesian Forces: Max 0.012056737 RMS 0.004099236 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014886677 RMS 0.001978947 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 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.26490 -0.00941 -0.00168 0.00091 0.00440 Eigenvalues --- 0.00782 0.00914 0.01040 0.01272 0.01398 Eigenvalues --- 0.01560 0.01648 0.01844 0.02073 0.02129 Eigenvalues --- 0.02265 0.02353 0.02529 0.02847 0.02961 Eigenvalues --- 0.03340 0.03630 0.04009 0.04205 0.04812 Eigenvalues --- 0.04952 0.05341 0.05639 0.05923 0.06117 Eigenvalues --- 0.06336 0.07337 0.07734 0.08392 0.08799 Eigenvalues --- 0.08941 0.10163 0.10558 0.13342 0.13713 Eigenvalues --- 0.14368 0.15701 0.17934 0.18771 0.19766 Eigenvalues --- 0.21025 0.22094 0.22702 0.23137 0.23728 Eigenvalues --- 0.24082 0.26805 0.26987 0.27036 0.27790 Eigenvalues --- 0.28073 0.28618 0.28792 0.33342 0.43737 Eigenvalues --- 0.48986 0.54925 0.66069 Eigenvectors required to have negative eigenvalues: R6 R18 R7 R2 A25 1 -0.52635 0.25110 0.21907 -0.17384 -0.17315 D58 A29 R1 A6 D38 1 -0.16000 -0.15904 0.15456 -0.15319 -0.14998 RFO step: Lambda0=8.487382939D-05 Lambda=-1.40357177D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.534 Iteration 1 RMS(Cart)= 0.03949271 RMS(Int)= 0.00149174 Iteration 2 RMS(Cart)= 0.00163903 RMS(Int)= 0.00069187 Iteration 3 RMS(Cart)= 0.00000257 RMS(Int)= 0.00069187 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00069187 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61972 -0.00202 0.00000 0.01083 0.01062 2.63035 R2 2.66271 0.00041 0.00000 -0.00252 -0.00273 2.65998 R3 2.05261 0.00015 0.00000 -0.00065 -0.00065 2.05196 R4 2.06076 -0.00134 0.00000 0.00065 0.00065 2.06141 R5 2.90479 -0.01230 0.00000 -0.06888 -0.06717 2.83761 R6 4.00170 0.00397 0.00000 -0.12761 -0.12784 3.87386 R7 2.61468 -0.00335 0.00000 -0.00428 -0.00429 2.61039 R8 2.05732 -0.00032 0.00000 -0.00101 -0.00101 2.05631 R9 2.86488 -0.00541 0.00000 -0.02660 -0.02657 2.83831 R10 2.05466 0.00008 0.00000 -0.00132 -0.00132 2.05335 R11 2.09160 -0.00167 0.00000 0.00232 0.00232 2.09392 R12 2.08421 0.00137 0.00000 0.00965 0.00970 2.09391 R13 2.92098 -0.00286 0.00000 0.00406 0.00469 2.92568 R14 4.89379 0.00062 0.00000 0.11511 0.11417 5.00796 R15 2.09094 -0.00053 0.00000 0.00317 0.00317 2.09411 R16 2.08269 0.00397 0.00000 0.00566 0.00678 2.08947 R17 4.87536 0.00334 0.00000 0.09138 0.09111 4.96646 R18 2.64218 0.00036 0.00000 0.00537 0.00526 2.64745 R19 2.02295 0.00047 0.00000 0.00035 0.00035 2.02330 R20 2.66801 0.00194 0.00000 -0.02336 -0.02343 2.64458 R21 2.07755 -0.00013 0.00000 0.00024 0.00024 2.07779 R22 2.07204 0.00018 0.00000 0.00263 0.00263 2.07468 R23 2.74695 0.00106 0.00000 -0.01888 -0.01903 2.72792 R24 2.73322 0.00481 0.00000 0.02105 0.02066 2.75389 R25 2.02788 0.00118 0.00000 0.00561 0.00561 2.03349 R26 2.63523 0.01489 0.00000 0.09806 0.09836 2.73359 A1 2.06586 0.00043 0.00000 -0.00187 -0.00174 2.06412 A2 2.10708 -0.00015 0.00000 -0.00065 -0.00076 2.10632 A3 2.09304 -0.00018 0.00000 0.00447 0.00437 2.09741 A4 2.08544 0.00048 0.00000 -0.00594 -0.00620 2.07924 A5 2.10071 -0.00038 0.00000 -0.00938 -0.01018 2.09053 A6 1.73238 -0.00005 0.00000 0.00575 0.00570 1.73808 A7 2.01996 -0.00033 0.00000 -0.00346 -0.00360 2.01636 A8 1.72643 -0.00080 0.00000 -0.01126 -0.01141 1.71503 A9 1.61924 0.00137 0.00000 0.05146 0.05181 1.67105 A10 2.09406 0.00038 0.00000 0.00456 0.00413 2.09820 A11 2.11910 -0.00032 0.00000 0.00065 0.00061 2.11971 A12 2.01103 0.00001 0.00000 0.00743 0.00714 2.01817 A13 2.07258 -0.00160 0.00000 -0.00741 -0.00709 2.06549 A14 2.08936 0.00077 0.00000 0.00480 0.00459 2.09395 A15 2.10427 0.00090 0.00000 0.00545 0.00525 2.10952 A16 1.91611 -0.00203 0.00000 -0.01596 -0.01608 1.90003 A17 1.87165 0.00163 0.00000 0.03582 0.03693 1.90859 A18 1.95989 0.00167 0.00000 0.00773 0.00759 1.96748 A19 1.86798 -0.00031 0.00000 -0.01821 -0.01805 1.84992 A20 1.92929 -0.00009 0.00000 -0.00983 -0.00965 1.91964 A21 1.91579 -0.00092 0.00000 0.00052 -0.00138 1.91441 A22 1.43726 -0.00105 0.00000 -0.06823 -0.06833 1.36893 A23 1.97977 0.00016 0.00000 -0.00394 -0.00411 1.97566 A24 1.92511 -0.00208 0.00000 -0.01803 -0.01840 1.90671 A25 1.86245 0.00183 0.00000 0.02111 0.02072 1.88317 A26 1.92599 0.00024 0.00000 -0.00662 -0.00667 1.91933 A27 1.91314 -0.00028 0.00000 0.01250 0.01288 1.92602 A28 1.85192 0.00021 0.00000 -0.00374 -0.00366 1.84826 A29 1.47735 -0.00106 0.00000 -0.02136 -0.02216 1.45518 A30 1.69581 -0.00136 0.00000 0.02196 0.02136 1.71717 A31 1.02691 0.00003 0.00000 -0.06117 -0.06086 0.96604 A32 2.55537 0.00163 0.00000 -0.02575 -0.02653 2.52884 A33 2.30603 -0.00014 0.00000 0.00375 0.00265 2.30868 A34 1.90572 0.00003 0.00000 0.01607 0.01679 1.92251 A35 1.94842 0.00022 0.00000 0.00729 0.00616 1.95458 A36 2.02424 0.00016 0.00000 -0.00312 -0.00319 2.02105 A37 1.89184 -0.00068 0.00000 -0.00159 -0.00186 1.88998 A38 1.89340 0.00004 0.00000 -0.00486 -0.00417 1.88924 A39 1.89158 0.00010 0.00000 0.00858 0.00957 1.90114 A40 1.89680 0.00011 0.00000 -0.01121 -0.01128 1.88552 A41 1.85928 0.00028 0.00000 0.01391 0.01236 1.87164 A42 0.92433 -0.00228 0.00000 -0.01014 -0.01102 0.91332 A43 1.88716 -0.00029 0.00000 0.02155 0.02033 1.90749 A44 1.62319 -0.00201 0.00000 -0.06239 -0.06253 1.56067 A45 1.69330 0.00265 0.00000 0.07142 0.07260 1.76591 A46 1.79180 0.00045 0.00000 -0.02137 -0.02184 1.76996 A47 0.97738 -0.00093 0.00000 -0.02813 -0.02675 0.95064 A48 2.48034 0.00012 0.00000 0.06951 0.06971 2.55006 A49 2.27818 0.00011 0.00000 -0.00196 -0.00212 2.27606 A50 1.90773 -0.00030 0.00000 -0.01858 -0.02053 1.88720 A51 1.95151 0.00037 0.00000 0.01257 0.01470 1.96620 A52 1.87708 -0.00211 0.00000 -0.01019 -0.01119 1.86589 A53 1.86615 0.00226 0.00000 0.01103 0.00923 1.87538 D1 2.98219 0.00055 0.00000 0.02226 0.02197 3.00416 D2 -0.58844 -0.00012 0.00000 -0.02819 -0.02826 -0.61669 D3 1.13530 0.00138 0.00000 0.03403 0.03403 1.16932 D4 0.03904 -0.00001 0.00000 0.01065 0.01050 0.04954 D5 2.75160 -0.00067 0.00000 -0.03980 -0.03973 2.71187 D6 -1.80785 0.00083 0.00000 0.02242 0.02256 -1.78530 D7 0.00519 0.00000 0.00000 0.01145 0.01166 0.01685 D8 -2.94063 -0.00056 0.00000 -0.00535 -0.00526 -2.94589 D9 2.94998 0.00055 0.00000 0.02237 0.02247 2.97245 D10 0.00417 0.00000 0.00000 0.00557 0.00555 0.00972 D11 -1.56470 0.00082 0.00000 0.05462 0.05437 -1.51033 D12 2.69493 0.00135 0.00000 0.06472 0.06418 2.75911 D13 0.58905 0.00040 0.00000 0.03574 0.03563 0.62468 D14 1.16322 0.00037 0.00000 0.00545 0.00534 1.16856 D15 -0.86034 0.00090 0.00000 0.01556 0.01515 -0.84519 D16 -2.96622 -0.00005 0.00000 -0.01342 -0.01340 -2.97962 D17 2.93093 0.00012 0.00000 0.01813 0.01808 2.94901 D18 0.90738 0.00064 0.00000 0.02824 0.02789 0.93527 D19 -1.19851 -0.00031 0.00000 -0.00074 -0.00066 -1.19917 D20 -2.53153 -0.00089 0.00000 -0.00250 -0.00257 -2.53410 D21 -0.91880 -0.00077 0.00000 -0.04899 -0.04992 -0.96872 D22 3.01555 0.00025 0.00000 -0.02343 -0.02413 2.99142 D23 1.05349 -0.00010 0.00000 -0.03418 -0.03420 1.01929 D24 1.62178 -0.00115 0.00000 0.00538 0.00566 1.62744 D25 -3.04867 -0.00103 0.00000 -0.04111 -0.04170 -3.09037 D26 0.88568 -0.00001 0.00000 -0.01555 -0.01591 0.86977 D27 -1.07638 -0.00036 0.00000 -0.02630 -0.02598 -1.10236 D28 -0.41315 -0.00098 0.00000 0.00013 0.00046 -0.41269 D29 1.19959 -0.00086 0.00000 -0.04637 -0.04690 1.15269 D30 -1.14925 0.00016 0.00000 -0.02080 -0.02111 -1.17036 D31 -3.11131 -0.00019 0.00000 -0.03155 -0.03118 3.14069 D32 -2.97032 -0.00046 0.00000 0.03522 0.03500 -2.93532 D33 -0.02624 0.00008 0.00000 0.05207 0.05199 0.02575 D34 0.55077 -0.00067 0.00000 -0.00544 -0.00541 0.54537 D35 -2.78833 -0.00012 0.00000 0.01141 0.01158 -2.77674 D36 -0.49051 0.00003 0.00000 0.01006 0.00980 -0.48071 D37 1.68007 -0.00116 0.00000 -0.01564 -0.01577 1.66430 D38 -2.59897 -0.00096 0.00000 -0.01757 -0.01827 -2.61724 D39 3.01369 -0.00024 0.00000 -0.02829 -0.02832 2.98536 D40 -1.09891 -0.00143 0.00000 -0.05399 -0.05390 -1.15281 D41 0.90523 -0.00124 0.00000 -0.05592 -0.05640 0.84883 D42 -0.70665 -0.00123 0.00000 0.02276 0.02223 -0.68442 D43 -2.76186 0.00047 0.00000 0.03242 0.03184 -2.73001 D44 1.42695 0.00127 0.00000 0.05472 0.05454 1.48149 D45 -0.05986 -0.00063 0.00000 -0.02744 -0.02753 -0.08739 D46 -2.22998 0.00181 0.00000 0.00446 0.00457 -2.22540 D47 2.01976 0.00159 0.00000 0.00547 0.00534 2.02510 D48 2.08648 -0.00214 0.00000 -0.04979 -0.04994 2.03655 D49 -0.08363 0.00031 0.00000 -0.01789 -0.01784 -0.10146 D50 -2.11708 0.00009 0.00000 -0.01688 -0.01707 -2.13415 D51 -2.14008 -0.00313 0.00000 -0.07775 -0.07847 -2.21855 D52 1.97299 -0.00069 0.00000 -0.04586 -0.04637 1.92662 D53 -0.06046 -0.00090 0.00000 -0.04485 -0.04560 -0.10606 D54 0.59914 -0.00176 0.00000 -0.01499 -0.01437 0.58477 D55 -1.20365 -0.00095 0.00000 -0.05692 -0.05572 -1.25937 D56 2.79871 -0.00103 0.00000 -0.07734 -0.07786 2.72085 D57 1.36535 -0.00032 0.00000 -0.00167 0.00065 1.36599 D58 0.72447 0.00084 0.00000 0.03669 0.03745 0.76192 D59 -1.42603 -0.00032 0.00000 0.02094 0.02121 -1.40483 D60 2.77748 -0.00057 0.00000 0.02431 0.02441 2.80189 D61 1.27589 0.00045 0.00000 -0.05615 -0.05623 1.21966 D62 -2.64125 0.00127 0.00000 -0.04088 -0.04087 -2.68212 D63 -1.20256 0.00043 0.00000 -0.10341 -0.10165 -1.30421 D64 -0.99217 0.00184 0.00000 0.05884 0.05972 -0.93245 D65 -0.03529 -0.00047 0.00000 0.04394 0.04271 0.00742 D66 0.93875 -0.00136 0.00000 -0.01230 -0.01256 0.92619 D67 -2.81659 -0.00094 0.00000 -0.02446 -0.02374 -2.84033 D68 -1.93248 0.00312 0.00000 0.12622 0.12724 -1.80525 D69 -0.97560 0.00082 0.00000 0.11132 0.11024 -0.86537 D70 -0.00157 -0.00007 0.00000 0.05508 0.05496 0.05339 D71 2.52628 0.00035 0.00000 0.04293 0.04378 2.57006 D72 1.78051 0.00279 0.00000 0.06507 0.06590 1.84642 D73 2.73739 0.00049 0.00000 0.05017 0.04890 2.78630 D74 -2.57176 -0.00040 0.00000 -0.00607 -0.00637 -2.57813 D75 -0.04390 0.00002 0.00000 -0.01822 -0.01756 -0.06146 D76 2.54504 -0.00082 0.00000 0.00345 0.00164 2.54668 D77 0.10673 -0.00068 0.00000 -0.04544 -0.04515 0.06158 D78 -2.58869 -0.00083 0.00000 -0.09117 -0.09113 -2.67983 D79 -1.93324 -0.00117 0.00000 -0.10179 -0.10089 -2.03414 D80 2.13944 -0.00099 0.00000 -0.10253 -0.10203 2.03742 D81 0.10119 -0.00131 0.00000 -0.10100 -0.10024 0.00095 D82 1.90699 0.00034 0.00000 0.09046 0.09102 1.99801 D83 -2.16116 0.00065 0.00000 0.07575 0.07687 -2.08429 D84 -0.12639 0.00097 0.00000 0.08748 0.08883 -0.03756 D85 -1.99260 0.00000 0.00000 0.02492 0.02551 -1.96709 D86 -2.58418 -0.00007 0.00000 0.01485 0.01284 -2.57133 D87 -0.03713 0.00074 0.00000 0.07395 0.07323 0.03610 D88 2.61347 0.00103 0.00000 0.06114 0.06047 2.67394 Item Value Threshold Converged? Maximum Force 0.014887 0.000450 NO RMS Force 0.001979 0.000300 NO Maximum Displacement 0.137811 0.001800 NO RMS Displacement 0.039237 0.001200 NO Predicted change in Energy=-6.187040D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.637043 -1.323693 -1.644739 2 6 0 -2.245325 -1.316026 -1.622320 3 6 0 -3.558042 1.068501 -1.561582 4 6 0 -4.311196 -0.088753 -1.602575 5 1 0 -4.188133 -2.250876 -1.519411 6 1 0 -1.710583 -2.261686 -1.523635 7 1 0 -4.031180 2.022153 -1.336275 8 1 0 -5.384473 -0.061594 -1.435226 9 6 0 -1.494294 -0.217435 -2.317917 10 1 0 -1.352685 -0.497433 -3.380618 11 1 0 -0.477362 -0.136819 -1.885334 12 6 0 -2.211756 1.151155 -2.222332 13 1 0 -2.327460 1.589249 -3.233615 14 1 0 -1.595788 1.869119 -1.649897 15 6 0 -2.609070 0.616201 0.426295 16 6 0 -3.774373 -0.944610 1.655664 17 6 0 -1.938444 -0.604559 0.275565 18 1 0 -2.265740 1.630303 0.435259 19 1 0 -3.652418 -0.959110 2.748303 20 1 0 -4.691043 -1.410524 1.271004 21 1 0 -0.888235 -0.815485 0.173046 22 8 0 -2.632259 -1.599559 1.063672 23 8 0 -3.753757 0.443561 1.212651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391919 0.000000 3 C 2.394942 2.722661 0.000000 4 C 1.407600 2.403001 1.381361 0.000000 5 H 1.085853 2.158481 3.378913 2.167219 0.000000 6 H 2.146100 1.090854 3.808503 3.389847 2.477578 7 H 3.383072 3.796648 1.088152 2.145984 4.279830 8 H 2.165711 3.385684 2.151495 1.086585 2.496252 9 C 2.503667 1.501601 2.546513 2.909160 3.468323 10 H 2.985677 2.135066 3.259546 3.475808 3.818169 11 H 3.383805 2.141354 3.323883 3.844547 4.286368 12 C 2.913748 2.539315 1.501968 2.515774 3.996746 13 H 3.567179 3.323197 2.140375 3.067766 4.598604 14 H 3.789563 3.250816 2.121139 3.347976 4.869459 15 C 3.018128 2.839478 2.248728 2.740530 3.807799 16 C 3.324940 3.636086 3.801327 3.411274 3.458124 17 C 2.662698 2.049959 2.966030 3.069759 3.315629 18 H 3.864318 3.593731 2.443980 3.360329 4.751829 19 H 4.408172 4.605394 4.763951 4.485717 4.490995 20 H 3.101614 3.789695 3.931005 3.185721 2.957283 21 H 3.334451 2.305553 3.699488 3.923982 3.976693 22 O 2.901928 2.728491 3.855850 3.494316 3.085008 23 O 3.361768 3.661772 2.850478 2.918834 3.861713 6 7 8 9 10 6 H 0.000000 7 H 4.875608 0.000000 8 H 4.283188 2.486603 0.000000 9 C 2.203776 3.523516 3.992108 0.000000 10 H 2.586323 4.207372 4.497757 1.108055 0.000000 11 H 2.483288 4.194311 4.928285 1.108051 1.769776 12 C 3.519494 2.203188 3.486607 1.548201 2.190313 13 H 4.258435 2.586497 3.912137 2.190154 2.307821 14 H 4.134328 2.460267 4.257683 2.193229 2.941948 15 C 3.590507 2.665661 3.409916 3.077072 4.160681 16 C 4.012713 4.221295 3.595239 4.638630 5.606128 17 C 2.456647 3.725210 3.885452 2.659564 3.704357 18 H 4.392385 2.531533 4.010951 3.404297 4.463389 19 H 4.869998 5.071013 4.616002 5.556453 6.562438 20 H 4.173443 4.360802 3.102280 4.952072 5.797926 21 H 2.376232 4.495369 4.834362 2.632464 3.597971 22 O 2.825253 4.564376 4.022998 3.826275 4.754335 23 O 4.356625 3.010970 3.150503 4.243465 5.267706 11 12 13 14 15 11 H 0.000000 12 C 2.186451 0.000000 13 H 2.867060 1.108155 0.000000 14 H 2.308700 1.105699 1.766871 0.000000 15 C 3.233395 2.731164 3.797508 2.628140 0.000000 16 C 4.905249 4.676843 5.693773 4.856958 2.303348 17 C 2.650099 3.065407 4.156738 3.153395 1.400969 18 H 3.421427 2.700979 3.669622 2.203121 1.070682 19 H 5.676948 5.588913 6.635736 5.618966 2.993644 20 H 5.416631 4.991238 5.905654 5.372925 3.025848 21 H 2.205976 3.370047 4.411287 3.321273 2.252806 22 O 3.934441 4.305935 5.359858 4.524319 2.305728 23 O 4.546329 3.831131 4.807931 3.857879 1.399453 16 17 18 19 20 16 C 0.000000 17 C 2.321841 0.000000 18 H 3.224212 2.264339 0.000000 19 H 1.099520 3.029496 3.738732 0.000000 20 H 1.097872 3.035997 3.978341 1.861432 0.000000 21 H 3.247249 1.076076 2.819247 3.780647 4.002616 22 O 1.443551 1.446554 3.310778 2.070962 2.077814 23 O 1.457293 2.296093 2.055941 2.082303 2.078350 21 22 23 21 H 0.000000 22 O 2.109409 0.000000 23 O 3.298059 2.335442 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 -0.566280 -0.580235 1.495259 2 6 0 -0.900588 -1.334308 0.374076 3 6 0 -1.117278 1.375778 0.227915 4 6 0 -0.669957 0.821026 1.411263 5 1 0 -0.073569 -1.041004 2.346143 6 1 0 -0.703671 -2.407235 0.377699 7 1 0 -1.029518 2.446930 0.057600 8 1 0 -0.248253 1.444531 2.194891 9 6 0 -2.019827 -0.884796 -0.520378 10 1 0 -2.976251 -1.278606 -0.122945 11 1 0 -1.894793 -1.340801 -1.522476 12 6 0 -2.096658 0.655692 -0.654242 13 1 0 -3.122456 1.005019 -0.422473 14 1 0 -1.901468 0.961143 -1.698832 15 6 0 0.611964 0.634537 -1.003774 16 6 0 2.452061 0.068558 0.260790 17 6 0 0.611617 -0.761460 -0.885849 18 1 0 0.275201 1.291987 -1.778829 19 1 0 3.444436 0.075031 -0.212596 20 1 0 2.444312 0.152428 1.355426 21 1 0 0.303015 -1.520352 -1.583551 22 8 0 1.776311 -1.148788 -0.120353 23 8 0 1.680276 1.179060 -0.282198 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9510339 1.0825004 0.9933292 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.1047236888 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex2\exo\endo ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 -0.002575 0.002414 -0.004498 Ang= -0.66 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.371300750652E-02 A.U. after 16 cycles NFock= 15 Conv=0.80D-08 -V/T= 0.9999 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 -0.000543669 -0.002456863 -0.000998564 2 6 -0.005973873 -0.005361563 0.000488904 3 6 -0.003410411 -0.001066335 0.000030984 4 6 -0.000495837 0.000747360 0.000109533 5 1 -0.000086349 0.000047335 0.000207595 6 1 0.000628176 -0.000742075 0.000104921 7 1 0.000369658 0.000115573 0.000606161 8 1 -0.000281188 -0.000152056 0.000141206 9 6 0.003479418 0.008034665 -0.000472563 10 1 -0.000780012 0.000253977 -0.000495162 11 1 0.001541677 0.001279734 -0.002840562 12 6 0.003408217 -0.001143650 0.000876251 13 1 -0.000543208 -0.000909967 -0.000401745 14 1 0.004310679 0.001517368 -0.002536214 15 6 0.002331416 -0.004348636 0.001724447 16 6 -0.002656714 -0.000124940 -0.000495009 17 6 -0.010204324 -0.005322893 0.009068887 18 1 -0.000708183 0.000528469 -0.002549274 19 1 -0.000180514 0.000298052 -0.000388912 20 1 0.000186924 0.000327186 -0.000573674 21 1 -0.001446947 -0.001684406 0.003474694 22 8 0.011629201 0.011018290 -0.008896461 23 8 -0.000574135 -0.000854624 0.003814558 ------------------------------------------------------------------- Cartesian Forces: Max 0.011629201 RMS 0.003499869 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015868557 RMS 0.001614899 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 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.26302 -0.00660 -0.00239 0.00061 0.00448 Eigenvalues --- 0.00836 0.00908 0.01048 0.01375 0.01394 Eigenvalues --- 0.01558 0.01636 0.01894 0.02067 0.02131 Eigenvalues --- 0.02257 0.02360 0.02513 0.02874 0.03006 Eigenvalues --- 0.03345 0.03597 0.03956 0.04203 0.04783 Eigenvalues --- 0.04965 0.05321 0.05646 0.05912 0.06068 Eigenvalues --- 0.06328 0.07286 0.07715 0.08409 0.08776 Eigenvalues --- 0.08967 0.10134 0.10540 0.13286 0.13831 Eigenvalues --- 0.14312 0.15615 0.18622 0.19248 0.19738 Eigenvalues --- 0.21432 0.22227 0.22703 0.23115 0.23869 Eigenvalues --- 0.24558 0.26741 0.26980 0.27079 0.27843 Eigenvalues --- 0.28077 0.28614 0.28791 0.33706 0.43743 Eigenvalues --- 0.48967 0.54943 0.66023 Eigenvectors required to have negative eigenvalues: R6 R18 R7 R2 A25 1 -0.52765 0.25201 0.22182 -0.17196 -0.17063 D58 A29 A6 R1 D38 1 -0.16404 -0.15694 -0.15535 0.15360 -0.14817 RFO step: Lambda0=2.567981383D-05 Lambda=-8.18984348D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.633 Iteration 1 RMS(Cart)= 0.04704104 RMS(Int)= 0.00222919 Iteration 2 RMS(Cart)= 0.00261993 RMS(Int)= 0.00079314 Iteration 3 RMS(Cart)= 0.00000353 RMS(Int)= 0.00079314 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00079314 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63035 0.00055 0.00000 0.00263 0.00255 2.63289 R2 2.65998 0.00104 0.00000 0.00139 0.00134 2.66132 R3 2.05196 0.00003 0.00000 -0.00236 -0.00236 2.04960 R4 2.06141 0.00096 0.00000 0.00405 0.00405 2.06547 R5 2.83761 0.00636 0.00000 0.03403 0.03490 2.87252 R6 3.87386 0.00225 0.00000 -0.05957 -0.06073 3.81313 R7 2.61039 0.00102 0.00000 0.00270 0.00274 2.61313 R8 2.05631 0.00007 0.00000 -0.00244 -0.00244 2.05387 R9 2.83831 0.00396 0.00000 0.03870 0.03880 2.87711 R10 2.05335 0.00030 0.00000 0.00128 0.00128 2.05463 R11 2.09392 0.00031 0.00000 0.00406 0.00406 2.09798 R12 2.09391 -0.00010 0.00000 0.00488 0.00523 2.09914 R13 2.92568 -0.00377 0.00000 -0.00383 -0.00354 2.92214 R14 5.00796 0.00319 0.00000 0.17649 0.17653 5.18449 R15 2.09411 0.00006 0.00000 0.00266 0.00266 2.09677 R16 2.08947 0.00111 0.00000 -0.00081 -0.00021 2.08926 R17 4.96646 0.00217 0.00000 0.08750 0.08742 5.05389 R18 2.64745 -0.00262 0.00000 -0.00682 -0.00676 2.64069 R19 2.02330 0.00025 0.00000 0.00082 0.00082 2.02411 R20 2.64458 0.00176 0.00000 0.00439 0.00429 2.64887 R21 2.07779 -0.00041 0.00000 -0.00209 -0.00209 2.07570 R22 2.07468 -0.00009 0.00000 0.00059 0.00059 2.07527 R23 2.72792 0.00144 0.00000 0.01491 0.01469 2.74260 R24 2.75389 -0.00217 0.00000 -0.00872 -0.00906 2.74483 R25 2.03349 -0.00141 0.00000 0.00615 0.00615 2.03964 R26 2.73359 -0.01587 0.00000 -0.09030 -0.08993 2.64366 A1 2.06412 -0.00106 0.00000 -0.01268 -0.01278 2.05134 A2 2.10632 0.00059 0.00000 0.00505 0.00502 2.11134 A3 2.09741 0.00043 0.00000 0.00551 0.00555 2.10296 A4 2.07924 -0.00034 0.00000 -0.00206 -0.00244 2.07680 A5 2.09053 0.00050 0.00000 -0.00761 -0.00840 2.08213 A6 1.73808 0.00084 0.00000 0.01197 0.01270 1.75077 A7 2.01636 -0.00008 0.00000 -0.01253 -0.01266 2.00369 A8 1.71503 0.00039 0.00000 0.00218 0.00196 1.71699 A9 1.67105 -0.00144 0.00000 0.03374 0.03341 1.70445 A10 2.09820 -0.00022 0.00000 0.00770 0.00759 2.10579 A11 2.11971 0.00089 0.00000 -0.00126 -0.00138 2.11833 A12 2.01817 -0.00057 0.00000 0.00146 0.00132 2.01949 A13 2.06549 0.00013 0.00000 0.00861 0.00865 2.07413 A14 2.09395 -0.00024 0.00000 -0.00345 -0.00352 2.09043 A15 2.10952 0.00010 0.00000 -0.00334 -0.00336 2.10616 A16 1.90003 -0.00041 0.00000 -0.03211 -0.03292 1.86712 A17 1.90859 0.00059 0.00000 0.04983 0.05090 1.95949 A18 1.96748 0.00018 0.00000 0.00305 0.00325 1.97072 A19 1.84992 0.00025 0.00000 0.00880 0.00939 1.85931 A20 1.91964 -0.00021 0.00000 -0.00704 -0.00686 1.91278 A21 1.91441 -0.00040 0.00000 -0.02187 -0.02357 1.89084 A22 1.36893 -0.00003 0.00000 -0.05684 -0.05714 1.31178 A23 1.97566 -0.00043 0.00000 -0.01460 -0.01483 1.96084 A24 1.90671 -0.00013 0.00000 -0.00018 -0.00038 1.90633 A25 1.88317 0.00148 0.00000 0.01200 0.01208 1.89526 A26 1.91933 -0.00026 0.00000 -0.00474 -0.00460 1.91473 A27 1.92602 -0.00061 0.00000 0.01222 0.01233 1.93835 A28 1.84826 0.00000 0.00000 -0.00378 -0.00379 1.84447 A29 1.45518 -0.00080 0.00000 -0.02522 -0.02537 1.42982 A30 1.71717 0.00032 0.00000 0.04260 0.04263 1.75980 A31 0.96604 -0.00088 0.00000 -0.07699 -0.07685 0.88919 A32 2.52884 0.00021 0.00000 -0.01896 -0.01878 2.51006 A33 2.30868 -0.00003 0.00000 0.00805 0.00802 2.31670 A34 1.92251 -0.00022 0.00000 -0.00307 -0.00420 1.91831 A35 1.95458 0.00038 0.00000 0.01375 0.01375 1.96832 A36 2.02105 0.00032 0.00000 0.00200 0.00195 2.02300 A37 1.88998 0.00027 0.00000 -0.00176 -0.00021 1.88977 A38 1.88924 -0.00018 0.00000 -0.00051 0.00003 1.88927 A39 1.90114 0.00066 0.00000 0.00139 0.00139 1.90253 A40 1.88552 0.00031 0.00000 0.00564 0.00665 1.89217 A41 1.87164 -0.00155 0.00000 -0.00761 -0.01105 1.86059 A42 0.91332 0.00099 0.00000 -0.00021 -0.00090 0.91242 A43 1.90749 -0.00008 0.00000 -0.00428 -0.00516 1.90233 A44 1.56067 0.00116 0.00000 0.02434 0.02404 1.58470 A45 1.76591 -0.00144 0.00000 0.04074 0.04204 1.80794 A46 1.76996 -0.00109 0.00000 -0.05480 -0.05479 1.71517 A47 0.95064 0.00118 0.00000 0.06295 0.06352 1.01415 A48 2.55006 -0.00070 0.00000 0.05276 0.05358 2.60364 A49 2.27606 -0.00024 0.00000 -0.01072 -0.01019 2.26586 A50 1.88720 0.00188 0.00000 0.01454 0.01314 1.90034 A51 1.96620 -0.00176 0.00000 -0.03938 -0.04007 1.92613 A52 1.86589 0.00261 0.00000 0.01041 0.00679 1.87267 A53 1.87538 -0.00268 0.00000 -0.00979 -0.01413 1.86125 D1 3.00416 0.00016 0.00000 0.01140 0.01141 3.01557 D2 -0.61669 0.00033 0.00000 -0.04331 -0.04316 -0.65985 D3 1.16932 -0.00071 0.00000 0.00203 0.00196 1.17129 D4 0.04954 0.00037 0.00000 0.02366 0.02372 0.07326 D5 2.71187 0.00054 0.00000 -0.03106 -0.03084 2.68103 D6 -1.78530 -0.00050 0.00000 0.01429 0.01427 -1.77102 D7 0.01685 0.00014 0.00000 0.02678 0.02701 0.04386 D8 -2.94589 0.00019 0.00000 0.01576 0.01592 -2.92997 D9 2.97245 -0.00005 0.00000 0.01454 0.01472 2.98717 D10 0.00972 0.00001 0.00000 0.00353 0.00362 0.01334 D11 -1.51033 0.00057 0.00000 0.06220 0.06164 -1.44868 D12 2.75911 0.00018 0.00000 0.04225 0.04173 2.80084 D13 0.62468 0.00014 0.00000 0.03241 0.03231 0.65699 D14 1.16856 0.00065 0.00000 0.01209 0.01192 1.18048 D15 -0.84519 0.00026 0.00000 -0.00786 -0.00799 -0.85318 D16 -2.97962 0.00022 0.00000 -0.01770 -0.01741 -2.99703 D17 2.94901 0.00034 0.00000 0.02918 0.02824 2.97725 D18 0.93527 -0.00005 0.00000 0.00923 0.00832 0.94359 D19 -1.19917 -0.00009 0.00000 -0.00061 -0.00109 -1.20026 D20 -2.53410 0.00041 0.00000 0.01550 0.01542 -2.51868 D21 -0.96872 -0.00060 0.00000 -0.05317 -0.05313 -1.02185 D22 2.99142 -0.00086 0.00000 -0.05142 -0.05161 2.93980 D23 1.01929 0.00080 0.00000 -0.01926 -0.01996 0.99933 D24 1.62744 0.00042 0.00000 0.01376 0.01386 1.64130 D25 -3.09037 -0.00059 0.00000 -0.05491 -0.05469 3.13813 D26 0.86977 -0.00084 0.00000 -0.05316 -0.05317 0.81660 D27 -1.10236 0.00082 0.00000 -0.02100 -0.02152 -1.12388 D28 -0.41269 0.00074 0.00000 0.01902 0.01907 -0.39362 D29 1.15269 -0.00027 0.00000 -0.04965 -0.04948 1.10321 D30 -1.17036 -0.00052 0.00000 -0.04790 -0.04796 -1.21832 D31 3.14069 0.00114 0.00000 -0.01575 -0.01631 3.12438 D32 -2.93532 0.00022 0.00000 0.03212 0.03214 -2.90319 D33 0.02575 0.00013 0.00000 0.04324 0.04333 0.06908 D34 0.54537 -0.00001 0.00000 0.00428 0.00436 0.54973 D35 -2.77674 -0.00010 0.00000 0.01540 0.01556 -2.76119 D36 -0.48071 0.00017 0.00000 -0.01166 -0.01184 -0.49255 D37 1.66430 -0.00056 0.00000 -0.02803 -0.02809 1.63621 D38 -2.61724 0.00017 0.00000 -0.02618 -0.02630 -2.64353 D39 2.98536 -0.00010 0.00000 -0.03948 -0.03951 2.94585 D40 -1.15281 -0.00083 0.00000 -0.05585 -0.05576 -1.20858 D41 0.84883 -0.00010 0.00000 -0.05400 -0.05397 0.79487 D42 -0.68442 -0.00005 0.00000 0.02903 0.02766 -0.65676 D43 -2.73001 0.00000 0.00000 0.03687 0.03491 -2.69510 D44 1.48149 0.00031 0.00000 0.05166 0.05001 1.53150 D45 -0.08739 0.00003 0.00000 -0.00259 -0.00241 -0.08981 D46 -2.22540 0.00069 0.00000 0.01143 0.01162 -2.21378 D47 2.02510 0.00120 0.00000 0.01163 0.01173 2.03683 D48 2.03655 -0.00052 0.00000 -0.04674 -0.04693 1.98962 D49 -0.10146 0.00014 0.00000 -0.03273 -0.03290 -0.13436 D50 -2.13415 0.00065 0.00000 -0.03252 -0.03279 -2.16694 D51 -2.21855 -0.00057 0.00000 -0.05287 -0.05289 -2.27144 D52 1.92662 0.00009 0.00000 -0.03885 -0.03886 1.88776 D53 -0.10606 0.00060 0.00000 -0.03865 -0.03875 -0.14481 D54 0.58477 0.00049 0.00000 -0.01691 -0.01658 0.56819 D55 -1.25937 -0.00021 0.00000 -0.05235 -0.05146 -1.31084 D56 2.72085 -0.00031 0.00000 -0.05795 -0.05589 2.66495 D57 1.36599 0.00064 0.00000 -0.02595 -0.02614 1.33986 D58 0.76192 -0.00064 0.00000 0.01121 0.01172 0.77364 D59 -1.40483 -0.00070 0.00000 0.01353 0.01403 -1.39080 D60 2.80189 -0.00007 0.00000 0.01488 0.01519 2.81708 D61 1.21966 0.00085 0.00000 -0.03645 -0.03699 1.18267 D62 -2.68212 0.00099 0.00000 -0.02245 -0.02260 -2.70472 D63 -1.30421 0.00014 0.00000 -0.09836 -0.09766 -1.40187 D64 -0.93245 -0.00114 0.00000 0.04412 0.04455 -0.88791 D65 0.00742 -0.00040 0.00000 0.02825 0.02717 0.03460 D66 0.92619 0.00031 0.00000 0.06859 0.06791 0.99410 D67 -2.84033 -0.00035 0.00000 -0.00815 -0.00852 -2.84886 D68 -1.80525 -0.00021 0.00000 0.11637 0.11721 -1.68804 D69 -0.86537 0.00053 0.00000 0.10050 0.09984 -0.76553 D70 0.05339 0.00124 0.00000 0.14084 0.14058 0.19397 D71 2.57006 0.00058 0.00000 0.06410 0.06414 2.63420 D72 1.84642 -0.00061 0.00000 0.06739 0.06887 1.91529 D73 2.78630 0.00013 0.00000 0.05151 0.05150 2.83780 D74 -2.57813 0.00084 0.00000 0.09185 0.09224 -2.48589 D75 -0.06146 0.00018 0.00000 0.01512 0.01580 -0.04565 D76 2.54668 0.00006 0.00000 -0.03522 -0.03736 2.50932 D77 0.06158 -0.00081 0.00000 -0.10807 -0.10876 -0.04717 D78 -2.67983 -0.00104 0.00000 -0.14586 -0.14615 -2.82597 D79 -2.03414 0.00013 0.00000 -0.14103 -0.14112 -2.17526 D80 2.03742 -0.00090 0.00000 -0.14327 -0.14435 1.89307 D81 0.00095 -0.00076 0.00000 -0.14652 -0.14694 -0.14599 D82 1.99801 0.00038 0.00000 0.15092 0.14950 2.14751 D83 -2.08429 0.00085 0.00000 0.15670 0.15626 -1.92803 D84 -0.03756 0.00097 0.00000 0.15723 0.15546 0.11791 D85 -1.96709 0.00045 0.00000 0.06475 0.06398 -1.90311 D86 -2.57133 0.00001 0.00000 0.06560 0.06480 -2.50654 D87 0.03610 0.00040 0.00000 0.08376 0.08337 0.11947 D88 2.67394 0.00019 0.00000 0.02915 0.03019 2.70413 Item Value Threshold Converged? Maximum Force 0.015869 0.000450 NO RMS Force 0.001615 0.000300 NO Maximum Displacement 0.277055 0.001800 NO RMS Displacement 0.047004 0.001200 NO Predicted change in Energy=-4.645898D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.629151 -1.338804 -1.625210 2 6 0 -2.236768 -1.309232 -1.585384 3 6 0 -3.568774 1.061839 -1.538885 4 6 0 -4.308240 -0.106146 -1.573004 5 1 0 -4.171161 -2.271065 -1.509121 6 1 0 -1.688986 -2.251554 -1.504103 7 1 0 -4.037674 2.007131 -1.278464 8 1 0 -5.381936 -0.088041 -1.402733 9 6 0 -1.495103 -0.201451 -2.315704 10 1 0 -1.412239 -0.512558 -3.378197 11 1 0 -0.456924 -0.072622 -1.942202 12 6 0 -2.215940 1.163890 -2.229846 13 1 0 -2.356908 1.577331 -3.249807 14 1 0 -1.599203 1.905453 -1.689436 15 6 0 -2.571049 0.604770 0.435692 16 6 0 -3.794923 -0.924914 1.620159 17 6 0 -1.943391 -0.635655 0.293930 18 1 0 -2.214006 1.612240 0.366324 19 1 0 -3.772218 -1.011630 2.714909 20 1 0 -4.683394 -1.338251 1.124393 21 1 0 -0.892924 -0.875770 0.232122 22 8 0 -2.611339 -1.574350 1.087526 23 8 0 -3.688411 0.481469 1.273023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393266 0.000000 3 C 2.402953 2.719996 0.000000 4 C 1.408308 2.395530 1.382810 0.000000 5 H 1.084602 2.161669 3.387035 2.170194 0.000000 6 H 2.147561 1.092997 3.809644 3.386446 2.482257 7 H 3.388570 3.786255 1.086859 2.150791 4.286488 8 H 2.164754 3.378868 2.151353 1.087264 2.498577 9 C 2.514858 1.520069 2.549404 2.911086 3.477809 10 H 2.944545 2.128078 3.242290 3.436672 3.767949 11 H 3.430266 2.196445 3.336657 3.869117 4.337772 12 C 2.937044 2.555797 1.522498 2.534197 4.017617 13 H 3.572361 3.334213 2.159075 3.074648 4.596917 14 H 3.827534 3.278950 2.147920 3.376235 4.908236 15 C 3.023967 2.803551 2.259054 2.749199 3.822707 16 C 3.275852 3.584837 3.738702 3.336190 3.427255 17 C 2.649397 2.017820 2.980364 3.059139 3.299776 18 H 3.831123 3.513499 2.401700 3.331615 4.735800 19 H 4.354784 4.575882 4.736605 4.415135 4.425807 20 H 2.944782 3.650987 3.754445 2.989108 2.840409 21 H 3.339314 2.301550 3.748462 3.938931 3.965553 22 O 2.906950 2.712018 3.842422 3.480447 3.108220 23 O 3.422960 3.672107 2.873669 2.971422 3.943325 6 7 8 9 10 6 H 0.000000 7 H 4.868639 0.000000 8 H 4.281232 2.492435 0.000000 9 C 2.213415 3.523970 3.994227 0.000000 10 H 2.571560 4.201264 4.454343 1.110201 0.000000 11 H 2.541191 4.193768 4.954494 1.110818 1.779958 12 C 3.531238 2.221462 3.503567 1.546329 2.185207 13 H 4.260746 2.626003 3.916113 2.186165 2.297068 14 H 4.162104 2.474949 4.285474 2.200476 2.955275 15 C 3.563626 2.656301 3.429414 3.062325 4.139688 16 C 3.994492 4.130113 3.515230 4.615581 5.552548 17 C 2.430798 3.720586 3.873260 2.683223 3.712384 18 H 4.324702 2.487374 4.007031 3.316560 4.379388 19 H 4.865936 5.013024 4.516546 5.581103 6.553207 20 H 4.087737 4.169203 2.904711 4.826155 5.626325 21 H 2.353927 4.525753 4.841952 2.703468 3.665517 22 O 2.832999 4.523200 4.010824 3.835728 4.744252 23 O 4.379446 2.993278 3.217458 4.260979 5.272846 11 12 13 14 15 11 H 0.000000 12 C 2.169295 0.000000 13 H 2.835862 1.109561 0.000000 14 H 2.298145 1.105586 1.765371 0.000000 15 C 3.253116 2.746599 3.817673 2.674402 0.000000 16 C 4.955710 4.656053 5.660891 4.877046 2.289272 17 C 2.743516 3.111606 4.198378 3.241826 1.397392 18 H 3.354906 2.634600 3.619122 2.165665 1.071114 19 H 5.793237 5.621876 6.654596 5.712234 3.041445 20 H 5.372976 4.857978 5.748632 5.286915 2.951549 21 H 2.358565 3.460039 4.503862 3.453464 2.247119 22 O 4.009482 4.319636 5.367521 4.565628 2.274879 23 O 4.592080 3.860564 4.840434 3.894699 1.401722 16 17 18 19 20 16 C 0.000000 17 C 2.295806 0.000000 18 H 3.241689 2.265282 0.000000 19 H 1.098414 3.057303 3.850787 0.000000 20 H 1.098186 2.948037 3.921471 1.861898 0.000000 21 H 3.217245 1.079332 2.820188 3.804343 3.921441 22 O 1.451322 1.398963 3.291254 2.076697 2.085788 23 O 1.452501 2.291655 2.067514 2.077355 2.079293 21 22 23 21 H 0.000000 22 O 2.042714 0.000000 23 O 3.277243 2.328279 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 -0.562605 -0.623921 1.488182 2 6 0 -0.881695 -1.336176 0.334031 3 6 0 -1.100894 1.374136 0.266626 4 6 0 -0.653709 0.780340 1.432642 5 1 0 -0.083769 -1.111453 2.330434 6 1 0 -0.705932 -2.414713 0.311518 7 1 0 -0.977730 2.441989 0.106055 8 1 0 -0.230055 1.380967 2.233834 9 6 0 -2.028923 -0.858635 -0.541432 10 1 0 -2.964701 -1.254306 -0.093872 11 1 0 -1.972292 -1.270781 -1.571406 12 6 0 -2.111482 0.682467 -0.637979 13 1 0 -3.133668 1.019960 -0.368981 14 1 0 -1.947346 1.024833 -1.676327 15 6 0 0.610015 0.624585 -1.003920 16 6 0 2.408753 0.086220 0.305839 17 6 0 0.632239 -0.766407 -0.872189 18 1 0 0.202284 1.277799 -1.748469 19 1 0 3.448304 0.093235 -0.048842 20 1 0 2.271877 0.168711 1.392334 21 1 0 0.371645 -1.532624 -1.586302 22 8 0 1.777617 -1.135345 -0.158683 23 8 0 1.703781 1.185436 -0.330164 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9477924 1.0829412 0.9970212 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.3060698905 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex2\exo\endo ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999963 -0.008570 -0.000358 0.000338 Ang= -0.98 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.473285147302E-02 A.U. after 17 cycles NFock= 16 Conv=0.21D-08 -V/T= 0.9999 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 -0.002367318 0.002736535 -0.000321187 2 6 0.005024069 0.000949111 -0.001917417 3 6 0.008741231 -0.001174500 -0.001857956 4 6 0.000022141 -0.000490059 -0.001293924 5 1 -0.000096857 0.000011873 -0.000116173 6 1 0.000353754 0.000332065 -0.000070358 7 1 0.000322850 -0.000073454 -0.001019130 8 1 -0.000020163 0.000025594 0.000166153 9 6 -0.001089215 0.003290868 0.002196086 10 1 0.000660510 0.000827417 0.000241025 11 1 -0.002339478 -0.003710559 -0.001271301 12 6 -0.009279350 -0.003083160 0.004688144 13 1 -0.001314633 -0.000913285 0.001086867 14 1 0.002471735 0.000028354 -0.001787415 15 6 -0.002373278 0.008737216 -0.001698500 16 6 -0.003307723 -0.002421407 0.002149949 17 6 0.009692108 0.003166963 -0.008061965 18 1 -0.000556062 -0.000131787 0.000805528 19 1 0.000525577 -0.000029555 -0.000497082 20 1 0.000213847 -0.000198666 -0.000338904 21 1 0.001199880 0.000942198 0.000157716 22 8 -0.006882756 -0.009643823 0.008370983 23 8 0.000399130 0.000822061 0.000388861 ------------------------------------------------------------------- Cartesian Forces: Max 0.009692108 RMS 0.003379087 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014249190 RMS 0.001598739 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 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.26091 -0.00467 -0.00233 0.00036 0.00486 Eigenvalues --- 0.00835 0.00946 0.01085 0.01363 0.01408 Eigenvalues --- 0.01582 0.01671 0.01882 0.02062 0.02134 Eigenvalues --- 0.02251 0.02377 0.02492 0.02864 0.03002 Eigenvalues --- 0.03356 0.03601 0.03912 0.04189 0.04761 Eigenvalues --- 0.05013 0.05329 0.05633 0.05892 0.06020 Eigenvalues --- 0.06305 0.07256 0.07695 0.08366 0.08786 Eigenvalues --- 0.08995 0.10133 0.10546 0.13254 0.13788 Eigenvalues --- 0.14246 0.15536 0.18279 0.18851 0.19735 Eigenvalues --- 0.21688 0.22284 0.22707 0.23085 0.23781 Eigenvalues --- 0.25193 0.26608 0.26972 0.27086 0.27918 Eigenvalues --- 0.28089 0.28599 0.28791 0.34246 0.43713 Eigenvalues --- 0.48958 0.54903 0.65980 Eigenvectors required to have negative eigenvalues: R6 R18 R7 R2 A25 1 -0.53328 0.25183 0.22471 -0.17012 -0.16662 D58 A6 A29 R1 D38 1 -0.16615 -0.15558 -0.15372 0.15212 -0.14933 RFO step: Lambda0=2.901653057D-05 Lambda=-6.83216066D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.721 Iteration 1 RMS(Cart)= 0.05694307 RMS(Int)= 0.00284132 Iteration 2 RMS(Cart)= 0.00322918 RMS(Int)= 0.00092840 Iteration 3 RMS(Cart)= 0.00000732 RMS(Int)= 0.00092838 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00092838 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63289 0.00156 0.00000 -0.00036 -0.00068 2.63221 R2 2.66132 -0.00214 0.00000 -0.00785 -0.00809 2.65323 R3 2.04960 0.00003 0.00000 0.00013 0.00013 2.04973 R4 2.06547 -0.00011 0.00000 -0.00294 -0.00294 2.06253 R5 2.87252 -0.00308 0.00000 0.05197 0.05148 2.92399 R6 3.81313 0.00032 0.00000 0.08632 0.08594 3.89907 R7 2.61313 -0.00074 0.00000 0.00288 0.00298 2.61611 R8 2.05387 -0.00045 0.00000 0.00499 0.00499 2.05886 R9 2.87711 -0.00893 0.00000 -0.12310 -0.12282 2.75428 R10 2.05463 0.00005 0.00000 -0.00101 -0.00101 2.05362 R11 2.09798 -0.00041 0.00000 0.00240 0.00240 2.10038 R12 2.09914 -0.00195 0.00000 -0.03839 -0.03847 2.06067 R13 2.92214 -0.00155 0.00000 0.00452 0.00382 2.92596 R14 5.18449 -0.00048 0.00000 0.03812 0.03901 5.22351 R15 2.09677 -0.00117 0.00000 0.00342 0.00342 2.10019 R16 2.08926 0.00130 0.00000 0.01955 0.01978 2.10904 R17 5.05389 -0.00032 0.00000 0.11057 0.11019 5.16408 R18 2.64069 0.00500 0.00000 0.02011 0.02095 2.66164 R19 2.02411 -0.00036 0.00000 0.00162 0.00162 2.02574 R20 2.64887 0.00207 0.00000 -0.02284 -0.02313 2.62574 R21 2.07570 -0.00048 0.00000 -0.00252 -0.00252 2.07318 R22 2.07527 0.00005 0.00000 0.00136 0.00136 2.07663 R23 2.74260 0.00152 0.00000 -0.01849 -0.01811 2.72449 R24 2.74483 0.00417 0.00000 0.01484 0.01451 2.75934 R25 2.03964 0.00095 0.00000 -0.00306 -0.00306 2.03658 R26 2.64366 0.01425 0.00000 0.09000 0.09030 2.73395 A1 2.05134 -0.00035 0.00000 -0.00123 -0.00156 2.04977 A2 2.11134 0.00019 0.00000 0.00204 0.00216 2.11350 A3 2.10296 0.00019 0.00000 -0.00015 0.00006 2.10301 A4 2.07680 0.00063 0.00000 0.01581 0.01571 2.09251 A5 2.08213 -0.00101 0.00000 -0.00794 -0.00775 2.07438 A6 1.75077 -0.00031 0.00000 -0.02401 -0.02438 1.72640 A7 2.00369 0.00025 0.00000 0.00673 0.00638 2.01008 A8 1.71699 -0.00018 0.00000 0.00860 0.00933 1.72631 A9 1.70445 0.00075 0.00000 -0.01229 -0.01326 1.69120 A10 2.10579 -0.00017 0.00000 -0.01959 -0.01995 2.08584 A11 2.11833 0.00084 0.00000 0.01414 0.01409 2.13242 A12 2.01949 -0.00093 0.00000 -0.00543 -0.00576 2.01374 A13 2.07413 -0.00054 0.00000 -0.01100 -0.01090 2.06323 A14 2.09043 0.00031 0.00000 0.00674 0.00669 2.09712 A15 2.10616 0.00028 0.00000 0.00459 0.00458 2.11074 A16 1.86712 0.00025 0.00000 0.02142 0.02098 1.88809 A17 1.95949 -0.00060 0.00000 -0.04255 -0.04216 1.91734 A18 1.97072 -0.00033 0.00000 -0.02576 -0.02550 1.94522 A19 1.85931 -0.00049 0.00000 -0.01233 -0.01208 1.84724 A20 1.91278 -0.00024 0.00000 -0.01019 -0.00923 1.90355 A21 1.89084 0.00137 0.00000 0.06880 0.06765 1.95849 A22 1.31178 0.00027 0.00000 0.02442 0.02269 1.33448 A23 1.96084 0.00124 0.00000 0.02308 0.02223 1.98307 A24 1.90633 -0.00083 0.00000 -0.04500 -0.04512 1.86120 A25 1.89526 0.00012 0.00000 0.07488 0.07616 1.97142 A26 1.91473 -0.00030 0.00000 -0.01336 -0.01218 1.90255 A27 1.93835 -0.00022 0.00000 -0.03491 -0.03795 1.90040 A28 1.84447 -0.00011 0.00000 -0.00650 -0.00632 1.83815 A29 1.42982 -0.00035 0.00000 -0.08344 -0.08430 1.34552 A30 1.75980 -0.00131 0.00000 0.00906 0.00834 1.76815 A31 0.88919 0.00111 0.00000 -0.04934 -0.04824 0.84096 A32 2.51006 0.00204 0.00000 0.01409 0.01467 2.52472 A33 2.31670 0.00025 0.00000 -0.00550 -0.00487 2.31183 A34 1.91831 -0.00083 0.00000 0.00588 0.00338 1.92169 A35 1.96832 0.00039 0.00000 0.00247 0.00429 1.97261 A36 2.02300 0.00039 0.00000 0.00727 0.00717 2.03016 A37 1.88977 -0.00060 0.00000 0.00225 0.00249 1.89226 A38 1.88927 0.00013 0.00000 -0.01800 -0.01658 1.87269 A39 1.90253 -0.00027 0.00000 0.00595 0.00698 1.90951 A40 1.89217 0.00004 0.00000 -0.00247 -0.00259 1.88958 A41 1.86059 0.00032 0.00000 0.00483 0.00191 1.86250 A42 0.91242 -0.00126 0.00000 -0.02131 -0.02117 0.89125 A43 1.90233 -0.00024 0.00000 -0.00411 -0.00454 1.89779 A44 1.58470 -0.00036 0.00000 0.02148 0.02131 1.60601 A45 1.80794 0.00146 0.00000 0.01005 0.01106 1.81900 A46 1.71517 0.00044 0.00000 -0.00798 -0.00799 1.70718 A47 1.01415 0.00017 0.00000 0.05360 0.05341 1.06756 A48 2.60364 0.00061 0.00000 0.01178 0.01196 2.61560 A49 2.26586 0.00021 0.00000 0.01347 0.01389 2.27976 A50 1.90034 -0.00127 0.00000 -0.01873 -0.01983 1.88051 A51 1.92613 0.00076 0.00000 -0.01212 -0.01202 1.91411 A52 1.87267 -0.00122 0.00000 -0.01733 -0.02008 1.85259 A53 1.86125 0.00300 0.00000 0.00614 0.00108 1.86234 D1 3.01557 0.00044 0.00000 -0.02335 -0.02324 2.99233 D2 -0.65985 0.00025 0.00000 0.00847 0.00894 -0.65091 D3 1.17129 0.00062 0.00000 -0.02402 -0.02420 1.14708 D4 0.07326 0.00023 0.00000 -0.02704 -0.02693 0.04633 D5 2.68103 0.00004 0.00000 0.00478 0.00525 2.68628 D6 -1.77102 0.00041 0.00000 -0.02770 -0.02789 -1.79892 D7 0.04386 0.00038 0.00000 0.00155 0.00186 0.04572 D8 -2.92997 0.00007 0.00000 -0.00108 -0.00099 -2.93096 D9 2.98717 0.00059 0.00000 0.00549 0.00578 2.99295 D10 0.01334 0.00027 0.00000 0.00285 0.00293 0.01627 D11 -1.44868 0.00005 0.00000 -0.01493 -0.01509 -1.46377 D12 2.80084 0.00081 0.00000 0.01016 0.00990 2.81074 D13 0.65699 -0.00029 0.00000 -0.02879 -0.02816 0.62884 D14 1.18048 0.00001 0.00000 0.01854 0.01864 1.19912 D15 -0.85318 0.00077 0.00000 0.04362 0.04362 -0.80956 D16 -2.99703 -0.00033 0.00000 0.00467 0.00557 -2.99146 D17 2.97725 0.00025 0.00000 0.02367 0.02396 3.00121 D18 0.94359 0.00101 0.00000 0.04875 0.04895 0.99254 D19 -1.20026 -0.00009 0.00000 0.00981 0.01089 -1.18937 D20 -2.51868 0.00045 0.00000 0.00039 0.00060 -2.51808 D21 -1.02185 0.00073 0.00000 -0.01547 -0.01500 -1.03685 D22 2.93980 0.00075 0.00000 -0.03943 -0.03945 2.90036 D23 0.99933 -0.00010 0.00000 -0.03366 -0.03417 0.96516 D24 1.64130 -0.00007 0.00000 -0.01206 -0.01176 1.62954 D25 3.13813 0.00020 0.00000 -0.02793 -0.02736 3.11077 D26 0.81660 0.00022 0.00000 -0.05189 -0.05180 0.76479 D27 -1.12388 -0.00063 0.00000 -0.04612 -0.04653 -1.17041 D28 -0.39362 -0.00046 0.00000 -0.01811 -0.01730 -0.41092 D29 1.10321 -0.00019 0.00000 -0.03398 -0.03290 1.07031 D30 -1.21832 -0.00017 0.00000 -0.05793 -0.05735 -1.27567 D31 3.12438 -0.00102 0.00000 -0.05217 -0.05207 3.07231 D32 -2.90319 -0.00088 0.00000 -0.00887 -0.00899 -2.91218 D33 0.06908 -0.00056 0.00000 -0.00602 -0.00592 0.06316 D34 0.54973 0.00025 0.00000 0.03379 0.03365 0.58338 D35 -2.76119 0.00057 0.00000 0.03665 0.03672 -2.72446 D36 -0.49255 -0.00074 0.00000 -0.05209 -0.05252 -0.54507 D37 1.63621 -0.00088 0.00000 -0.08526 -0.08489 1.55131 D38 -2.64353 -0.00138 0.00000 -0.07648 -0.07747 -2.72100 D39 2.94585 0.00023 0.00000 -0.00879 -0.00891 2.93694 D40 -1.20858 0.00009 0.00000 -0.04196 -0.04128 -1.24986 D41 0.79487 -0.00041 0.00000 -0.03318 -0.03386 0.76101 D42 -0.65676 -0.00057 0.00000 -0.03531 -0.03553 -0.69229 D43 -2.69510 -0.00025 0.00000 -0.03072 -0.03168 -2.72679 D44 1.53150 -0.00041 0.00000 -0.04737 -0.04954 1.48197 D45 -0.08981 0.00006 0.00000 0.04229 0.04214 -0.04767 D46 -2.21378 0.00050 0.00000 0.09348 0.09329 -2.12049 D47 2.03683 0.00094 0.00000 0.13021 0.12916 2.16598 D48 1.98962 0.00000 0.00000 0.04579 0.04617 2.03579 D49 -0.13436 0.00044 0.00000 0.09698 0.09732 -0.03704 D50 -2.16694 0.00088 0.00000 0.13371 0.13319 -2.03375 D51 -2.27144 0.00005 0.00000 0.06386 0.06503 -2.20641 D52 1.88776 0.00048 0.00000 0.11504 0.11618 2.00395 D53 -0.14481 0.00092 0.00000 0.15178 0.15205 0.00724 D54 0.56819 0.00051 0.00000 0.04799 0.04906 0.61725 D55 -1.31084 0.00104 0.00000 0.04510 0.04639 -1.26445 D56 2.66495 0.00115 0.00000 0.04256 0.04257 2.70753 D57 1.33986 -0.00021 0.00000 -0.01898 -0.01914 1.32072 D58 0.77364 -0.00023 0.00000 -0.02533 -0.02349 0.75015 D59 -1.39080 -0.00173 0.00000 -0.08300 -0.07935 -1.47015 D60 2.81708 -0.00119 0.00000 -0.04453 -0.04229 2.77479 D61 1.18267 -0.00007 0.00000 0.03126 0.02939 1.21206 D62 -2.70472 0.00092 0.00000 0.04392 0.04465 -2.66007 D63 -1.40187 0.00107 0.00000 -0.04902 -0.04962 -1.45149 D64 -0.88791 0.00063 0.00000 0.02014 0.02043 -0.86747 D65 0.03460 -0.00055 0.00000 -0.00470 -0.00420 0.03040 D66 0.99410 0.00000 0.00000 0.05563 0.05602 1.05012 D67 -2.84886 -0.00031 0.00000 0.02005 0.01980 -2.82905 D68 -1.68804 0.00056 0.00000 0.08072 0.08086 -1.60717 D69 -0.76553 -0.00061 0.00000 0.05587 0.05623 -0.70930 D70 0.19397 -0.00007 0.00000 0.11621 0.11645 0.31042 D71 2.63420 -0.00038 0.00000 0.08062 0.08023 2.71443 D72 1.91529 0.00107 0.00000 0.07153 0.07150 1.98679 D73 2.83780 -0.00010 0.00000 0.04669 0.04686 2.88466 D74 -2.48589 0.00045 0.00000 0.10702 0.10709 -2.37880 D75 -0.04565 0.00013 0.00000 0.07144 0.07087 0.02521 D76 2.50932 -0.00119 0.00000 -0.05871 -0.05892 2.45040 D77 -0.04717 -0.00002 0.00000 -0.14384 -0.14293 -0.19010 D78 -2.82597 0.00035 0.00000 -0.14852 -0.14774 -2.97371 D79 -2.17526 0.00014 0.00000 -0.10192 -0.10049 -2.27575 D80 1.89307 0.00024 0.00000 -0.11655 -0.11601 1.77705 D81 -0.14599 0.00016 0.00000 -0.11927 -0.11758 -0.26357 D82 2.14751 -0.00018 0.00000 0.15894 0.15926 2.30677 D83 -1.92803 0.00042 0.00000 0.15450 0.15570 -1.77234 D84 0.11791 0.00029 0.00000 0.16276 0.16355 0.28146 D85 -1.90311 0.00001 0.00000 0.04035 0.04076 -1.86235 D86 -2.50654 0.00094 0.00000 0.09748 0.09841 -2.40813 D87 0.11947 -0.00010 0.00000 0.03250 0.03236 0.15183 D88 2.70413 -0.00040 0.00000 0.01607 0.01637 2.72051 Item Value Threshold Converged? Maximum Force 0.014249 0.000450 NO RMS Force 0.001599 0.000300 NO Maximum Displacement 0.284647 0.001800 NO RMS Displacement 0.057145 0.001200 NO Predicted change in Energy=-4.563469D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.606441 -1.360841 -1.624096 2 6 0 -2.213889 -1.332016 -1.611808 3 6 0 -3.524271 1.026606 -1.486073 4 6 0 -4.279942 -0.132536 -1.529421 5 1 0 -4.148323 -2.294948 -1.522516 6 1 0 -1.651122 -2.264587 -1.542141 7 1 0 -3.997254 1.965163 -1.198999 8 1 0 -5.349454 -0.109684 -1.338107 9 6 0 -1.484552 -0.175896 -2.336805 10 1 0 -1.401031 -0.439544 -3.413319 11 1 0 -0.460869 -0.095793 -1.969712 12 6 0 -2.260991 1.156832 -2.201251 13 1 0 -2.507536 1.536955 -3.216076 14 1 0 -1.585277 1.924777 -1.754876 15 6 0 -2.553108 0.614034 0.438974 16 6 0 -3.831334 -0.893423 1.589111 17 6 0 -1.925331 -0.640244 0.310530 18 1 0 -2.200135 1.617150 0.303719 19 1 0 -3.912771 -1.018267 2.676020 20 1 0 -4.694161 -1.224650 0.994624 21 1 0 -0.880339 -0.902901 0.288914 22 8 0 -2.646991 -1.581442 1.139037 23 8 0 -3.615538 0.527336 1.330256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392905 0.000000 3 C 2.392844 2.701112 0.000000 4 C 1.404030 2.390421 1.384388 0.000000 5 H 1.084671 2.162695 3.379866 2.166425 0.000000 6 H 2.155632 1.091444 3.787318 3.384745 2.497463 7 H 3.375758 3.771231 1.089501 2.142296 4.275047 8 H 2.164550 3.376503 2.155074 1.086728 2.500420 9 C 2.532679 1.547309 2.515990 2.909975 3.499875 10 H 2.985622 2.168568 3.220562 3.454194 3.816448 11 H 3.407994 2.174724 3.298199 3.844545 4.316664 12 C 2.912391 2.558129 1.457503 2.487969 3.992179 13 H 3.484137 3.300136 2.070535 2.961997 4.499312 14 H 3.859727 3.319988 2.153755 3.397733 4.942598 15 C 3.043994 2.847435 2.195263 2.722849 3.854132 16 C 3.254805 3.613083 3.638345 3.241210 3.427386 17 C 2.662362 2.063298 2.926224 3.031070 3.322620 18 H 3.816097 3.516676 2.303352 3.278323 4.736569 19 H 4.324603 4.622781 4.653542 4.313359 4.394667 20 H 2.838904 3.599550 3.548331 2.781203 2.789170 21 H 3.361689 2.361195 3.723433 3.931553 3.987330 22 O 2.933277 2.795879 3.802991 3.447684 3.137985 23 O 3.506208 3.752006 2.861697 3.009090 4.048142 6 7 8 9 10 6 H 0.000000 7 H 4.849006 0.000000 8 H 4.285195 2.480481 0.000000 9 C 2.240952 3.491762 3.992398 0.000000 10 H 2.625764 4.174470 4.472735 1.111472 0.000000 11 H 2.510615 4.165040 4.929238 1.090459 1.756722 12 C 3.537298 2.161601 3.447852 1.548353 2.181068 13 H 4.241134 2.543860 3.783475 2.180246 2.273720 14 H 4.195278 2.475533 4.299041 2.182112 2.893855 15 C 3.608996 2.567891 3.391362 3.077458 4.156618 16 C 4.054399 3.996574 3.389328 4.629800 5.580025 17 C 2.479127 3.655091 3.837202 2.723654 3.765930 18 H 4.333186 2.368314 3.949147 3.271000 4.322607 19 H 4.945831 4.891192 4.359219 5.633315 6.612398 20 H 4.095940 3.933518 2.667244 4.743404 5.557972 21 H 2.408539 4.489414 4.821761 2.790701 3.767274 22 O 2.940605 4.457357 3.950395 3.925341 4.855954 23 O 4.461438 2.934312 3.245370 4.299183 5.323571 11 12 13 14 15 11 H 0.000000 12 C 2.205248 0.000000 13 H 2.899678 1.111372 0.000000 14 H 2.322316 1.116055 1.770897 0.000000 15 C 3.268499 2.711227 3.770047 2.732713 0.000000 16 C 4.966032 4.586542 5.545178 4.916225 2.286723 17 C 2.764161 3.106638 4.185226 3.310721 1.408480 18 H 3.335822 2.547640 3.534103 2.170367 1.071973 19 H 5.860837 5.589920 6.574240 5.806166 3.085038 20 H 5.289836 4.669624 5.489788 5.209970 2.876388 21 H 2.434907 3.514203 4.570080 3.559463 2.263132 22 O 4.080516 4.336435 5.358251 4.668569 2.306299 23 O 4.607604 3.834398 4.787080 3.948777 1.389481 16 17 18 19 20 16 C 0.000000 17 C 2.309051 0.000000 18 H 3.258224 2.274070 0.000000 19 H 1.097082 3.112613 3.937811 0.000000 20 H 1.098907 2.911345 3.843610 1.865544 0.000000 21 H 3.224744 1.077712 2.844774 3.860987 3.891887 22 O 1.441737 1.446745 3.335930 2.069222 2.083041 23 O 1.460181 2.293444 2.060301 2.070824 2.084593 21 22 23 21 H 0.000000 22 O 2.074653 0.000000 23 O 3.257496 2.328431 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 -0.591921 -0.772697 1.424114 2 6 0 -0.946441 -1.373005 0.218242 3 6 0 -1.037468 1.322927 0.358492 4 6 0 -0.614242 0.630051 1.479800 5 1 0 -0.140139 -1.348209 2.224858 6 1 0 -0.810011 -2.447634 0.084798 7 1 0 -0.863880 2.396565 0.293824 8 1 0 -0.164119 1.150243 2.321088 9 6 0 -2.082779 -0.744450 -0.623080 10 1 0 -3.052807 -1.119086 -0.230574 11 1 0 -2.021244 -1.099194 -1.652387 12 6 0 -2.064419 0.801262 -0.534565 13 1 0 -3.040744 1.152655 -0.136493 14 1 0 -1.998282 1.221416 -1.566396 15 6 0 0.613060 0.703498 -0.949653 16 6 0 2.371265 0.050883 0.358749 17 6 0 0.621535 -0.704948 -0.944663 18 1 0 0.162439 1.422117 -1.605131 19 1 0 3.440618 0.080697 0.115474 20 1 0 2.113203 0.088509 1.426262 21 1 0 0.392519 -1.410750 -1.726238 22 8 0 1.803117 -1.136264 -0.229889 23 8 0 1.743246 1.190207 -0.304323 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9521347 1.0817038 0.9960699 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.3361283602 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex2\exo\endo ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998980 -0.044112 0.000246 0.009628 Ang= -5.18 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.171660390077E-02 A.U. after 17 cycles NFock= 16 Conv=0.29D-08 -V/T= 1.0000 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 -0.002226901 0.000622017 -0.000583241 2 6 0.011181326 0.012195878 -0.003442545 3 6 -0.024359865 0.002662823 0.023994497 4 6 -0.004045595 -0.005835363 -0.001909041 5 1 0.000164286 -0.000361484 0.000040406 6 1 0.000045466 0.001949875 -0.000237365 7 1 -0.002898997 0.001668127 -0.000100629 8 1 -0.000108424 0.000107137 -0.000192708 9 6 -0.015288304 -0.014441353 0.006314330 10 1 -0.000836385 -0.001037319 0.002255323 11 1 0.004928802 0.002403013 0.001995590 12 6 0.033242237 0.000908612 -0.018180407 13 1 0.002745672 0.001225207 -0.003548737 14 1 -0.003017649 -0.001122560 -0.001403411 15 6 0.007146835 -0.002463487 -0.007271192 16 6 -0.003013992 0.000285913 0.003995667 17 6 -0.005775771 -0.008569470 0.002284790 18 1 0.002270856 0.000473703 0.004855847 19 1 0.000109526 -0.000121650 0.000039299 20 1 -0.000134438 -0.000327376 0.000464957 21 1 -0.001835614 0.000874002 -0.001020395 22 8 0.008482899 0.010943411 -0.010041798 23 8 -0.006775971 -0.002039656 0.001690762 ------------------------------------------------------------------- Cartesian Forces: Max 0.033242237 RMS 0.007762284 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033628164 RMS 0.003462476 Search for a saddle point. Step number 15 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.25792 -0.01000 -0.00258 0.00026 0.00493 Eigenvalues --- 0.00853 0.00983 0.01128 0.01361 0.01409 Eigenvalues --- 0.01603 0.01713 0.01893 0.02082 0.02181 Eigenvalues --- 0.02273 0.02453 0.02551 0.02858 0.03000 Eigenvalues --- 0.03385 0.03594 0.03902 0.04176 0.04766 Eigenvalues --- 0.05057 0.05510 0.05632 0.05893 0.06055 Eigenvalues --- 0.06302 0.07350 0.07752 0.08402 0.08809 Eigenvalues --- 0.09529 0.10213 0.10541 0.13256 0.13881 Eigenvalues --- 0.14244 0.16977 0.17879 0.18875 0.19563 Eigenvalues --- 0.22048 0.22601 0.22857 0.23153 0.23707 Eigenvalues --- 0.25574 0.26432 0.26975 0.27184 0.28046 Eigenvalues --- 0.28140 0.28699 0.28813 0.34323 0.43748 Eigenvalues --- 0.48950 0.54811 0.65911 Eigenvectors required to have negative eigenvalues: R6 R18 R7 D58 R2 1 -0.52986 0.25383 0.22613 -0.17123 -0.16711 A25 A6 A29 R1 D38 1 -0.15969 -0.15701 -0.15692 0.15331 -0.14323 RFO step: Lambda0=1.674183019D-04 Lambda=-1.48938659D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.605 Iteration 1 RMS(Cart)= 0.05076738 RMS(Int)= 0.00260166 Iteration 2 RMS(Cart)= 0.00302296 RMS(Int)= 0.00069752 Iteration 3 RMS(Cart)= 0.00000673 RMS(Int)= 0.00069751 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00069751 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63221 0.00499 0.00000 -0.00025 -0.00023 2.63198 R2 2.65323 -0.00019 0.00000 0.00609 0.00647 2.65970 R3 2.04973 0.00023 0.00000 0.00128 0.00128 2.05101 R4 2.06253 -0.00166 0.00000 -0.00290 -0.00290 2.05963 R5 2.92399 -0.01178 0.00000 -0.10726 -0.10760 2.81639 R6 3.89907 -0.00349 0.00000 0.11285 0.11216 4.01123 R7 2.61611 0.00390 0.00000 -0.00248 -0.00215 2.61396 R8 2.05886 0.00267 0.00000 -0.00251 -0.00251 2.05635 R9 2.75428 0.03363 0.00000 0.15932 0.15909 2.91337 R10 2.05362 0.00008 0.00000 -0.00057 -0.00057 2.05304 R11 2.10038 -0.00200 0.00000 0.00076 0.00076 2.10114 R12 2.06067 0.00463 0.00000 0.03335 0.03297 2.09364 R13 2.92596 -0.00171 0.00000 -0.00468 -0.00455 2.92141 R14 5.22351 -0.00425 0.00000 0.03423 0.03523 5.25874 R15 2.10019 0.00305 0.00000 0.00370 0.00370 2.10388 R16 2.10904 -0.00276 0.00000 -0.02653 -0.02642 2.08261 R17 5.16408 0.00196 0.00000 0.09995 0.09971 5.26379 R18 2.66164 -0.00312 0.00000 -0.01379 -0.01419 2.64745 R19 2.02574 0.00058 0.00000 0.00493 0.00493 2.03067 R20 2.62574 0.00702 0.00000 0.03646 0.03596 2.66170 R21 2.07318 0.00004 0.00000 -0.00196 -0.00196 2.07122 R22 2.07663 -0.00005 0.00000 0.00057 0.00057 2.07720 R23 2.72449 0.00283 0.00000 0.02346 0.02345 2.74794 R24 2.75934 -0.00092 0.00000 -0.01860 -0.01869 2.74065 R25 2.03658 -0.00197 0.00000 -0.00459 -0.00459 2.03199 R26 2.73395 -0.01275 0.00000 -0.05950 -0.05899 2.67496 A1 2.04977 0.00443 0.00000 0.01194 0.01186 2.06163 A2 2.11350 -0.00201 0.00000 -0.00583 -0.00566 2.10783 A3 2.10301 -0.00245 0.00000 -0.00520 -0.00529 2.09773 A4 2.09251 -0.00092 0.00000 0.00446 0.00432 2.09683 A5 2.07438 0.00170 0.00000 0.01871 0.01805 2.09243 A6 1.72640 -0.00133 0.00000 -0.02325 -0.02246 1.70394 A7 2.01008 -0.00107 0.00000 -0.00737 -0.00725 2.00283 A8 1.72631 0.00058 0.00000 -0.00456 -0.00477 1.72155 A9 1.69120 0.00147 0.00000 -0.00439 -0.00466 1.68653 A10 2.08584 0.00151 0.00000 0.02120 0.02034 2.10618 A11 2.13242 -0.00718 0.00000 -0.05024 -0.05062 2.08180 A12 2.01374 0.00519 0.00000 0.01072 0.01016 2.02389 A13 2.06323 -0.00183 0.00000 -0.00527 -0.00505 2.05818 A14 2.09712 0.00127 0.00000 0.00065 0.00059 2.09772 A15 2.11074 0.00044 0.00000 0.00354 0.00330 2.11404 A16 1.88809 -0.00167 0.00000 0.00359 0.00362 1.89171 A17 1.91734 0.00120 0.00000 0.00059 -0.00038 1.91696 A18 1.94522 0.00357 0.00000 0.02452 0.02459 1.96981 A19 1.84724 0.00029 0.00000 -0.02998 -0.02976 1.81747 A20 1.90355 -0.00021 0.00000 -0.00725 -0.00782 1.89573 A21 1.95849 -0.00335 0.00000 0.00555 0.00595 1.96444 A22 1.33448 -0.00209 0.00000 -0.01187 -0.01174 1.32273 A23 1.98307 -0.00212 0.00000 -0.02135 -0.02215 1.96092 A24 1.86120 0.00217 0.00000 -0.00851 -0.00838 1.85282 A25 1.97142 -0.00126 0.00000 -0.00024 0.00014 1.97156 A26 1.90255 -0.00036 0.00000 -0.00169 -0.00205 1.90050 A27 1.90040 0.00223 0.00000 0.01990 0.02032 1.92072 A28 1.83815 -0.00056 0.00000 0.01366 0.01340 1.85155 A29 1.34552 -0.00093 0.00000 -0.01332 -0.01328 1.33223 A30 1.76815 -0.00079 0.00000 -0.03040 -0.02996 1.73818 A31 0.84096 0.00136 0.00000 0.04028 0.04024 0.88119 A32 2.52472 0.00050 0.00000 0.04438 0.04601 2.57073 A33 2.31183 -0.00057 0.00000 0.00678 0.00755 2.31938 A34 1.92169 0.00003 0.00000 -0.01005 -0.01202 1.90967 A35 1.97261 0.00008 0.00000 -0.01020 -0.00967 1.96294 A36 2.03016 -0.00028 0.00000 0.00185 0.00168 2.03185 A37 1.89226 0.00130 0.00000 0.00380 0.00539 1.89765 A38 1.87269 0.00086 0.00000 0.00809 0.00837 1.88106 A39 1.90951 0.00009 0.00000 -0.00986 -0.01005 1.89946 A40 1.88958 0.00118 0.00000 0.01884 0.01967 1.90925 A41 1.86250 -0.00349 0.00000 -0.02510 -0.02804 1.83446 A42 0.89125 -0.00049 0.00000 -0.02828 -0.02821 0.86304 A43 1.89779 -0.00018 0.00000 0.01512 0.01492 1.91271 A44 1.60601 0.00025 0.00000 -0.01808 -0.01813 1.58788 A45 1.81900 0.00022 0.00000 -0.00839 -0.00788 1.81112 A46 1.70718 0.00086 0.00000 0.03757 0.03772 1.74490 A47 1.06756 -0.00083 0.00000 -0.01533 -0.01532 1.05224 A48 2.61560 -0.00097 0.00000 -0.04512 -0.04443 2.57117 A49 2.27976 -0.00072 0.00000 0.00535 0.00581 2.28557 A50 1.88051 0.00036 0.00000 0.00329 0.00257 1.88308 A51 1.91411 0.00020 0.00000 -0.00242 -0.00233 1.91177 A52 1.85259 0.00523 0.00000 0.00552 0.00204 1.85463 A53 1.86234 -0.00192 0.00000 -0.02136 -0.02576 1.83658 D1 2.99233 -0.00189 0.00000 -0.04266 -0.04299 2.94934 D2 -0.65091 -0.00284 0.00000 -0.00998 -0.01006 -0.66097 D3 1.14708 -0.00143 0.00000 -0.02374 -0.02429 1.12279 D4 0.04633 -0.00145 0.00000 -0.04735 -0.04772 -0.00139 D5 2.68628 -0.00241 0.00000 -0.01466 -0.01480 2.67149 D6 -1.79892 -0.00099 0.00000 -0.02843 -0.02902 -1.82794 D7 0.04572 -0.00226 0.00000 -0.02970 -0.03047 0.01525 D8 -2.93096 -0.00150 0.00000 -0.02270 -0.02319 -2.95415 D9 2.99295 -0.00265 0.00000 -0.02513 -0.02583 2.96712 D10 0.01627 -0.00189 0.00000 -0.01813 -0.01855 -0.00228 D11 -1.46377 -0.00004 0.00000 -0.01601 -0.01619 -1.47996 D12 2.81074 -0.00010 0.00000 0.01734 0.01732 2.82805 D13 0.62884 0.00079 0.00000 -0.00782 -0.00832 0.62051 D14 1.19912 -0.00096 0.00000 0.01805 0.01780 1.21692 D15 -0.80956 -0.00102 0.00000 0.05140 0.05131 -0.75825 D16 -2.99146 -0.00013 0.00000 0.02624 0.02567 -2.96579 D17 3.00121 0.00019 0.00000 0.00893 0.00842 3.00963 D18 0.99254 0.00013 0.00000 0.04227 0.04192 1.03446 D19 -1.18937 0.00102 0.00000 0.01712 0.01628 -1.17308 D20 -2.51808 -0.00318 0.00000 -0.03897 -0.03907 -2.55715 D21 -1.03685 -0.00207 0.00000 -0.01264 -0.01207 -1.04892 D22 2.90036 -0.00132 0.00000 -0.01521 -0.01494 2.88541 D23 0.96516 -0.00163 0.00000 -0.00642 -0.00655 0.95860 D24 1.62954 -0.00200 0.00000 -0.03574 -0.03615 1.59339 D25 3.11077 -0.00089 0.00000 -0.00941 -0.00915 3.10162 D26 0.76479 -0.00013 0.00000 -0.01198 -0.01202 0.75277 D27 -1.17041 -0.00045 0.00000 -0.00319 -0.00363 -1.17404 D28 -0.41092 -0.00136 0.00000 -0.02608 -0.02658 -0.43750 D29 1.07031 -0.00025 0.00000 0.00025 0.00043 1.07073 D30 -1.27567 0.00050 0.00000 -0.00232 -0.00245 -1.27813 D31 3.07231 0.00019 0.00000 0.00647 0.00594 3.07825 D32 -2.91218 -0.00113 0.00000 -0.02580 -0.02590 -2.93808 D33 0.06316 -0.00182 0.00000 -0.03315 -0.03353 0.02963 D34 0.58338 -0.00060 0.00000 0.03291 0.03270 0.61608 D35 -2.72446 -0.00129 0.00000 0.02556 0.02507 -2.69940 D36 -0.54507 -0.00076 0.00000 -0.04771 -0.04727 -0.59234 D37 1.55131 -0.00101 0.00000 -0.06839 -0.06808 1.48323 D38 -2.72100 -0.00103 0.00000 -0.05719 -0.05694 -2.77794 D39 2.93694 0.00031 0.00000 0.00612 0.00597 2.94291 D40 -1.24986 0.00007 0.00000 -0.01456 -0.01485 -1.26471 D41 0.76101 0.00005 0.00000 -0.00336 -0.00370 0.75731 D42 -0.69229 -0.00027 0.00000 -0.04425 -0.04441 -0.73670 D43 -2.72679 0.00093 0.00000 -0.03240 -0.03255 -2.75933 D44 1.48197 0.00284 0.00000 -0.00799 -0.00809 1.47387 D45 -0.04767 0.00051 0.00000 0.03654 0.03658 -0.01108 D46 -2.12049 -0.00064 0.00000 0.06195 0.06203 -2.05847 D47 2.16598 -0.00097 0.00000 0.03607 0.03610 2.20208 D48 2.03579 0.00051 0.00000 0.05145 0.05130 2.08709 D49 -0.03704 -0.00064 0.00000 0.07687 0.07675 0.03971 D50 -2.03375 -0.00097 0.00000 0.05098 0.05082 -1.98293 D51 -2.20641 -0.00125 0.00000 0.01318 0.01336 -2.19305 D52 2.00395 -0.00240 0.00000 0.03859 0.03881 2.04275 D53 0.00724 -0.00274 0.00000 0.01271 0.01288 0.02011 D54 0.61725 -0.00201 0.00000 0.00737 0.00640 0.62365 D55 -1.26445 -0.00114 0.00000 0.01482 0.01518 -1.24927 D56 2.70753 -0.00002 0.00000 0.02692 0.02693 2.73445 D57 1.32072 0.00022 0.00000 0.02089 0.02030 1.34102 D58 0.75015 0.00000 0.00000 -0.02653 -0.02705 0.72309 D59 -1.47015 0.00198 0.00000 -0.01390 -0.01395 -1.48409 D60 2.77479 0.00162 0.00000 -0.02860 -0.02892 2.74587 D61 1.21206 0.00035 0.00000 -0.00671 -0.00714 1.20493 D62 -2.66007 -0.00058 0.00000 0.00936 0.00879 -2.65129 D63 -1.45149 0.00137 0.00000 -0.00571 -0.00523 -1.45672 D64 -0.86747 0.00040 0.00000 0.02180 0.02142 -0.84606 D65 0.03040 0.00017 0.00000 0.00257 0.00235 0.03275 D66 1.05012 0.00009 0.00000 0.01431 0.01396 1.06408 D67 -2.82905 0.00005 0.00000 0.02257 0.02199 -2.80706 D68 -1.60717 -0.00119 0.00000 -0.00037 -0.00048 -1.60765 D69 -0.70930 -0.00142 0.00000 -0.01960 -0.01954 -0.72884 D70 0.31042 -0.00149 0.00000 -0.00786 -0.00793 0.30249 D71 2.71443 -0.00153 0.00000 0.00041 0.00009 2.71453 D72 1.98679 0.00002 0.00000 0.04082 0.04102 2.02781 D73 2.88466 -0.00020 0.00000 0.02159 0.02195 2.90661 D74 -2.37880 -0.00028 0.00000 0.03332 0.03356 -2.34524 D75 0.02521 -0.00032 0.00000 0.04159 0.04159 0.06680 D76 2.45040 -0.00069 0.00000 -0.12464 -0.12521 2.32519 D77 -0.19010 0.00048 0.00000 -0.12228 -0.12254 -0.31264 D78 -2.97371 0.00162 0.00000 -0.09452 -0.09522 -3.06894 D79 -2.27575 0.00026 0.00000 -0.12750 -0.12777 -2.40352 D80 1.77705 -0.00035 0.00000 -0.12567 -0.12670 1.65036 D81 -0.26357 0.00012 0.00000 -0.12905 -0.12972 -0.39329 D82 2.30677 -0.00150 0.00000 0.14591 0.14428 2.45105 D83 -1.77234 -0.00055 0.00000 0.16518 0.16472 -1.60761 D84 0.28146 -0.00169 0.00000 0.14998 0.14789 0.42935 D85 -1.86235 0.00008 0.00000 0.04132 0.04112 -1.82123 D86 -2.40813 -0.00131 0.00000 0.04680 0.04671 -2.36141 D87 0.15183 0.00013 0.00000 0.05593 0.05542 0.20725 D88 2.72051 -0.00034 0.00000 0.06531 0.06483 2.78534 Item Value Threshold Converged? Maximum Force 0.033628 0.000450 NO RMS Force 0.003462 0.000300 NO Maximum Displacement 0.293654 0.001800 NO RMS Displacement 0.051183 0.001200 NO Predicted change in Energy=-8.110177D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.597519 -1.362015 -1.623117 2 6 0 -2.205379 -1.324439 -1.642707 3 6 0 -3.549604 1.018453 -1.402037 4 6 0 -4.292188 -0.145368 -1.488468 5 1 0 -4.126283 -2.305434 -1.531754 6 1 0 -1.631846 -2.247947 -1.564654 7 1 0 -4.018735 1.955939 -1.110212 8 1 0 -5.361172 -0.145168 -1.294585 9 6 0 -1.502261 -0.210161 -2.339275 10 1 0 -1.418650 -0.467924 -3.417624 11 1 0 -0.451584 -0.153527 -1.992403 12 6 0 -2.242762 1.140794 -2.210738 13 1 0 -2.538281 1.487928 -3.226447 14 1 0 -1.560672 1.909072 -1.811909 15 6 0 -2.536984 0.646538 0.471009 16 6 0 -3.848132 -0.868547 1.541413 17 6 0 -1.915203 -0.601138 0.331700 18 1 0 -2.189296 1.655277 0.343381 19 1 0 -4.032461 -1.084942 2.599951 20 1 0 -4.647012 -1.146004 0.839229 21 1 0 -0.874679 -0.870107 0.297055 22 8 0 -2.617509 -1.529395 1.137196 23 8 0 -3.572448 0.550196 1.420978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392784 0.000000 3 C 2.391192 2.711828 0.000000 4 C 1.407454 2.401827 1.383250 0.000000 5 H 1.085347 2.159753 3.376035 2.166861 0.000000 6 H 2.156887 1.089908 3.791255 3.391764 2.495316 7 H 3.383683 3.785854 1.088175 2.152521 4.283523 8 H 2.167746 3.386871 2.155769 1.086424 2.499590 9 C 2.495948 1.490369 2.565058 2.917493 3.453657 10 H 2.960933 2.122002 3.288294 3.476047 3.776800 11 H 3.390239 2.137550 3.364491 3.873533 4.283260 12 C 2.905979 2.530105 1.541688 2.525081 3.985619 13 H 3.437270 3.244760 2.138143 2.960476 4.447845 14 H 3.858030 3.301496 2.217442 3.433150 4.941954 15 C 3.089399 2.909039 2.161487 2.747255 3.905262 16 C 3.212563 3.611799 3.509100 3.146482 3.403875 17 C 2.688945 2.122651 2.881005 3.028332 3.356480 18 H 3.867073 3.580993 2.302709 3.319661 4.791167 19 H 4.254438 4.625552 4.546794 4.203026 4.309221 20 H 2.685375 3.486174 3.303400 2.558387 2.690167 21 H 3.367921 2.395800 3.689011 3.923355 3.997203 22 O 2.933899 2.817751 3.715917 3.407961 3.162583 23 O 3.594953 3.843084 2.861678 3.076802 4.144874 6 7 8 9 10 6 H 0.000000 7 H 4.855555 0.000000 8 H 4.289812 2.500157 0.000000 9 C 2.183896 3.540512 3.998349 0.000000 10 H 2.578261 4.237889 4.489426 1.111876 0.000000 11 H 2.441840 4.237060 4.958939 1.107904 1.750805 12 C 3.503456 2.242699 3.495357 1.545943 2.173409 13 H 4.188071 2.624734 3.790489 2.178053 2.261743 14 H 4.164974 2.556686 4.351014 2.184645 2.872038 15 C 3.652567 2.531873 3.423472 3.114849 4.196923 16 C 4.057378 3.877878 3.294761 4.582174 5.536688 17 C 2.527534 3.611454 3.837631 2.730841 3.784407 18 H 4.380240 2.355882 3.998166 3.338940 4.387145 19 H 4.945651 4.797131 4.220907 5.618106 6.589683 20 H 4.010506 3.717136 2.462693 4.568167 5.385434 21 H 2.436741 4.455561 4.815338 2.789199 3.775777 22 O 2.964430 4.377423 3.918843 3.882011 4.828081 23 O 4.528745 2.929541 3.325259 4.359280 5.393281 11 12 13 14 15 11 H 0.000000 12 C 2.220643 0.000000 13 H 2.927720 1.113328 0.000000 14 H 2.348824 1.102072 1.770311 0.000000 15 C 3.325267 2.742740 3.791982 2.785479 0.000000 16 C 4.953347 4.548989 5.477332 4.918578 2.271641 17 C 2.782803 3.099292 4.172869 3.319926 1.400969 18 H 3.427434 2.605970 3.590748 2.259393 1.074583 19 H 5.897451 5.594610 6.542106 5.876936 3.125199 20 H 5.157981 4.506901 5.283376 5.087977 2.793029 21 H 2.436004 3.493480 4.554445 3.555581 2.256929 22 O 4.047053 4.298722 5.305836 4.651579 2.277054 23 O 4.678267 3.912318 4.852567 4.042938 1.408513 16 17 18 19 20 16 C 0.000000 17 C 2.295893 0.000000 18 H 3.249107 2.273031 0.000000 19 H 1.096042 3.140352 3.999771 0.000000 20 H 1.099206 2.831474 3.759442 1.865890 0.000000 21 H 3.223329 1.075284 2.847442 3.914214 3.821069 22 O 1.454147 1.415528 3.309931 2.083094 2.086782 23 O 1.450288 2.293154 2.072565 2.067672 2.090506 21 22 23 21 H 0.000000 22 O 2.044004 0.000000 23 O 3.249372 2.305892 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 -0.649883 -0.806980 1.394672 2 6 0 -1.043045 -1.346917 0.172486 3 6 0 -0.912303 1.352098 0.401034 4 6 0 -0.573741 0.593890 1.507324 5 1 0 -0.242190 -1.440345 2.176091 6 1 0 -0.942682 -2.416590 -0.010884 7 1 0 -0.693343 2.417567 0.370117 8 1 0 -0.108420 1.047485 2.377982 9 6 0 -2.101658 -0.672625 -0.631174 10 1 0 -3.093201 -1.017187 -0.264585 11 1 0 -2.062032 -1.028968 -1.679459 12 6 0 -2.045078 0.868720 -0.526311 13 1 0 -2.993926 1.234230 -0.072893 14 1 0 -1.996205 1.314365 -1.533075 15 6 0 0.662337 0.729429 -0.942400 16 6 0 2.311965 -0.032636 0.420809 17 6 0 0.607006 -0.669982 -0.978488 18 1 0 0.255571 1.494089 -1.578455 19 1 0 3.402737 -0.078922 0.323951 20 1 0 1.912633 -0.005566 1.444555 21 1 0 0.351484 -1.344898 -1.775627 22 8 0 1.732506 -1.167893 -0.279164 23 8 0 1.851993 1.134738 -0.306514 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9412955 1.0810439 1.0009344 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.3177758167 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex2\exo\endo ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999676 -0.016132 0.002799 0.019492 Ang= -2.92 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.173068959270E-02 A.U. after 17 cycles NFock= 16 Conv=0.60D-08 -V/T= 1.0000 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 -0.000144133 -0.000571477 0.000424593 2 6 -0.007359412 -0.008107978 0.006449856 3 6 0.017632773 0.006306669 -0.005880086 4 6 -0.000169878 -0.003281520 -0.001640801 5 1 -0.000064876 -0.000274221 0.000277413 6 1 -0.000900852 -0.001463832 0.001247885 7 1 0.001034496 -0.000021811 -0.001774847 8 1 -0.000012417 0.000106031 -0.000093411 9 6 0.005265067 0.009433002 -0.003721713 10 1 -0.000491969 -0.000481661 -0.000702457 11 1 -0.000607292 0.004398292 0.000262586 12 6 -0.012801838 -0.004350175 0.004569112 13 1 0.000988450 0.000274700 0.001614922 14 1 -0.002675459 0.000525329 0.001746293 15 6 0.002400240 0.006075054 -0.006624822 16 6 -0.000238880 -0.002134512 0.006289132 17 6 0.002661914 -0.002377893 0.002687246 18 1 0.001664244 -0.001136701 0.004689105 19 1 0.001248247 -0.000287248 -0.000302913 20 1 -0.000795533 -0.000687505 0.001743706 21 1 0.000022849 0.000875351 -0.004126963 22 8 -0.002850936 -0.003266417 -0.000524034 23 8 -0.003804805 0.000448522 -0.006609802 ------------------------------------------------------------------- Cartesian Forces: Max 0.017632773 RMS 0.004199165 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017446781 RMS 0.002052273 Search for a saddle point. Step number 16 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.25682 -0.00506 -0.00326 0.00210 0.00570 Eigenvalues --- 0.00872 0.01017 0.01174 0.01391 0.01448 Eigenvalues --- 0.01678 0.01732 0.01898 0.02082 0.02181 Eigenvalues --- 0.02275 0.02455 0.02534 0.02870 0.02999 Eigenvalues --- 0.03372 0.03596 0.03923 0.04169 0.04763 Eigenvalues --- 0.05049 0.05522 0.05625 0.05866 0.06052 Eigenvalues --- 0.06274 0.07388 0.07771 0.08364 0.08785 Eigenvalues --- 0.09722 0.10326 0.10537 0.13165 0.13750 Eigenvalues --- 0.14197 0.17359 0.18292 0.19077 0.19584 Eigenvalues --- 0.22075 0.22669 0.23011 0.23474 0.24079 Eigenvalues --- 0.26105 0.26327 0.26979 0.27549 0.28075 Eigenvalues --- 0.28330 0.28758 0.30448 0.34539 0.43836 Eigenvalues --- 0.49047 0.54768 0.65987 Eigenvectors required to have negative eigenvalues: R6 R18 R7 D58 R2 1 -0.52931 0.25393 0.22714 -0.17820 -0.16478 A6 A25 A29 R1 D60 1 -0.15863 -0.15711 -0.15528 0.15426 -0.14543 RFO step: Lambda0=5.103983917D-05 Lambda=-6.58106178D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.786 Iteration 1 RMS(Cart)= 0.06782047 RMS(Int)= 0.00653920 Iteration 2 RMS(Cart)= 0.00837465 RMS(Int)= 0.00156854 Iteration 3 RMS(Cart)= 0.00011043 RMS(Int)= 0.00156588 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00156588 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63198 -0.00232 0.00000 0.00362 0.00367 2.63565 R2 2.65970 0.00012 0.00000 0.00105 0.00118 2.66088 R3 2.05101 0.00029 0.00000 -0.00009 -0.00009 2.05092 R4 2.05963 0.00086 0.00000 0.00275 0.00275 2.06238 R5 2.81639 0.00975 0.00000 0.03644 0.03608 2.85247 R6 4.01123 -0.00239 0.00000 -0.14811 -0.14854 3.86269 R7 2.61396 0.00559 0.00000 -0.00885 -0.00878 2.60518 R8 2.05635 -0.00094 0.00000 -0.00128 -0.00128 2.05507 R9 2.91337 -0.01745 0.00000 -0.00038 -0.00038 2.91298 R10 2.05304 0.00000 0.00000 0.00076 0.00076 2.05380 R11 2.10114 0.00076 0.00000 -0.00320 -0.00320 2.09794 R12 2.09364 -0.00059 0.00000 -0.00976 -0.00874 2.08489 R13 2.92141 -0.00276 0.00000 0.00487 0.00539 2.92680 R14 5.25874 0.00152 0.00000 -0.12745 -0.12749 5.13125 R15 2.10388 -0.00165 0.00000 -0.00172 -0.00172 2.10216 R16 2.08261 -0.00117 0.00000 0.00888 0.00884 2.09146 R17 5.26379 -0.00043 0.00000 -0.08599 -0.08593 5.17786 R18 2.64745 0.00196 0.00000 -0.02250 -0.02255 2.62490 R19 2.03067 -0.00109 0.00000 -0.00714 -0.00714 2.02353 R20 2.66170 0.00185 0.00000 -0.01656 -0.01652 2.64519 R21 2.07122 -0.00045 0.00000 0.00183 0.00183 2.07305 R22 2.07720 -0.00036 0.00000 -0.00216 -0.00216 2.07504 R23 2.74794 0.00043 0.00000 -0.01047 -0.01074 2.73720 R24 2.74065 0.00323 0.00000 0.00604 0.00537 2.74602 R25 2.03199 -0.00006 0.00000 0.00286 0.00286 2.03486 R26 2.67496 0.00490 0.00000 0.01021 0.01057 2.68553 A1 2.06163 -0.00351 0.00000 0.00293 0.00270 2.06433 A2 2.10783 0.00144 0.00000 -0.00385 -0.00368 2.10415 A3 2.09773 0.00211 0.00000 -0.00072 -0.00069 2.09703 A4 2.09683 0.00037 0.00000 -0.01281 -0.01346 2.08338 A5 2.09243 -0.00112 0.00000 -0.00149 -0.00149 2.09095 A6 1.70394 0.00128 0.00000 0.01596 0.01645 1.72039 A7 2.00283 0.00104 0.00000 -0.01008 -0.01099 1.99184 A8 1.72155 -0.00086 0.00000 0.02205 0.02277 1.74432 A9 1.68653 -0.00113 0.00000 0.01643 0.01525 1.70178 A10 2.10618 0.00058 0.00000 0.00465 0.00360 2.10978 A11 2.08180 0.00169 0.00000 0.02048 0.01984 2.10164 A12 2.02389 -0.00255 0.00000 0.00310 0.00193 2.02582 A13 2.05818 0.00178 0.00000 0.00769 0.00748 2.06566 A14 2.09772 -0.00090 0.00000 -0.00506 -0.00496 2.09276 A15 2.11404 -0.00081 0.00000 -0.00171 -0.00167 2.11237 A16 1.89171 0.00005 0.00000 0.00361 0.00367 1.89538 A17 1.91696 0.00028 0.00000 -0.00687 -0.00805 1.90891 A18 1.96981 -0.00020 0.00000 -0.00208 -0.00217 1.96764 A19 1.81747 0.00050 0.00000 0.01792 0.01802 1.83549 A20 1.89573 0.00003 0.00000 0.00751 0.00764 1.90337 A21 1.96444 -0.00058 0.00000 -0.01745 -0.01676 1.94768 A22 1.32273 0.00021 0.00000 0.02569 0.02461 1.34734 A23 1.96092 0.00158 0.00000 0.00405 0.00381 1.96472 A24 1.85282 0.00032 0.00000 0.02161 0.02161 1.87443 A25 1.97156 -0.00246 0.00000 -0.03533 -0.03520 1.93636 A26 1.90050 -0.00037 0.00000 0.00575 0.00572 1.90622 A27 1.92072 0.00086 0.00000 0.00889 0.00834 1.92906 A28 1.85155 0.00000 0.00000 -0.00361 -0.00325 1.84830 A29 1.33223 0.00041 0.00000 0.04154 0.04024 1.37247 A30 1.73818 0.00075 0.00000 0.05520 0.05454 1.79272 A31 0.88119 0.00035 0.00000 -0.03680 -0.03514 0.84606 A32 2.57073 0.00082 0.00000 -0.10940 -0.10527 2.46546 A33 2.31938 0.00100 0.00000 0.00348 0.00532 2.32470 A34 1.90967 -0.00182 0.00000 0.03562 0.03101 1.94068 A35 1.96294 0.00065 0.00000 -0.01506 -0.01380 1.94915 A36 2.03185 -0.00055 0.00000 0.00124 0.00108 2.03293 A37 1.89765 0.00024 0.00000 -0.00074 0.00068 1.89833 A38 1.88106 0.00166 0.00000 -0.00490 -0.00278 1.87828 A39 1.89946 0.00012 0.00000 -0.00405 -0.00157 1.89789 A40 1.90925 0.00021 0.00000 -0.01311 -0.01137 1.89788 A41 1.83446 -0.00184 0.00000 0.02431 0.01565 1.85011 A42 0.86304 0.00197 0.00000 0.03034 0.03114 0.89418 A43 1.91271 -0.00005 0.00000 0.00540 0.00501 1.91772 A44 1.58788 -0.00013 0.00000 -0.00240 -0.00313 1.58475 A45 1.81112 -0.00026 0.00000 0.00909 0.01098 1.82210 A46 1.74490 -0.00174 0.00000 -0.04843 -0.04901 1.69589 A47 1.05224 -0.00029 0.00000 0.01998 0.02096 1.07320 A48 2.57117 0.00202 0.00000 0.06222 0.06435 2.63552 A49 2.28557 -0.00017 0.00000 -0.00220 -0.00101 2.28456 A50 1.88308 0.00016 0.00000 -0.00966 -0.01126 1.87182 A51 1.91177 0.00030 0.00000 0.00527 0.00544 1.91722 A52 1.85463 0.00148 0.00000 0.03959 0.03022 1.88486 A53 1.83658 0.00339 0.00000 0.03057 0.02014 1.85672 D1 2.94934 0.00102 0.00000 0.06400 0.06398 3.01332 D2 -0.66097 0.00196 0.00000 0.00239 0.00265 -0.65832 D3 1.12279 0.00112 0.00000 0.03129 0.03055 1.15334 D4 -0.00139 0.00058 0.00000 0.07370 0.07365 0.07226 D5 2.67149 0.00152 0.00000 0.01209 0.01232 2.68381 D6 -1.82794 0.00069 0.00000 0.04099 0.04022 -1.78772 D7 0.01525 0.00087 0.00000 0.03474 0.03423 0.04948 D8 -2.95415 0.00045 0.00000 0.02895 0.02879 -2.92536 D9 2.96712 0.00123 0.00000 0.02473 0.02426 2.99138 D10 -0.00228 0.00081 0.00000 0.01895 0.01882 0.01654 D11 -1.47996 0.00014 0.00000 -0.02315 -0.02326 -1.50322 D12 2.82805 -0.00062 0.00000 -0.04272 -0.04234 2.78571 D13 0.62051 0.00008 0.00000 -0.01258 -0.01251 0.60800 D14 1.21692 0.00090 0.00000 -0.08246 -0.08235 1.13456 D15 -0.75825 0.00014 0.00000 -0.10202 -0.10143 -0.85969 D16 -2.96579 0.00084 0.00000 -0.07188 -0.07160 -3.03740 D17 3.00963 -0.00040 0.00000 -0.05173 -0.05178 2.95784 D18 1.03446 -0.00116 0.00000 -0.07130 -0.07086 0.96359 D19 -1.17308 -0.00046 0.00000 -0.04116 -0.04103 -1.21412 D20 -2.55715 0.00256 0.00000 0.01596 0.01590 -2.54125 D21 -1.04892 0.00102 0.00000 -0.04311 -0.04202 -1.09093 D22 2.88541 0.00130 0.00000 -0.04142 -0.04114 2.84428 D23 0.95860 0.00104 0.00000 -0.04724 -0.04714 0.91146 D24 1.59339 0.00206 0.00000 0.01950 0.01921 1.61260 D25 3.10162 0.00051 0.00000 -0.03956 -0.03870 3.06292 D26 0.75277 0.00079 0.00000 -0.03787 -0.03782 0.71494 D27 -1.17404 0.00054 0.00000 -0.04369 -0.04383 -1.21787 D28 -0.43750 0.00142 0.00000 0.02165 0.02191 -0.41559 D29 1.07073 -0.00012 0.00000 -0.03741 -0.03601 1.03472 D30 -1.27813 0.00016 0.00000 -0.03573 -0.03513 -1.31325 D31 3.07825 -0.00009 0.00000 -0.04154 -0.04113 3.03712 D32 -2.93808 -0.00032 0.00000 0.02662 0.02702 -2.91106 D33 0.02963 0.00009 0.00000 0.03213 0.03220 0.06182 D34 0.61608 0.00106 0.00000 -0.05199 -0.05201 0.56407 D35 -2.69940 0.00147 0.00000 -0.04648 -0.04684 -2.74623 D36 -0.59234 -0.00012 0.00000 0.04182 0.04201 -0.55032 D37 1.48323 0.00051 0.00000 0.06469 0.06523 1.54846 D38 -2.77794 -0.00058 0.00000 0.05490 0.05554 -2.72240 D39 2.94291 0.00053 0.00000 -0.03329 -0.03350 2.90941 D40 -1.26471 0.00116 0.00000 -0.01042 -0.01028 -1.27499 D41 0.75731 0.00007 0.00000 -0.02021 -0.01997 0.73734 D42 -0.73670 0.00136 0.00000 0.05759 0.05702 -0.67968 D43 -2.75933 0.00091 0.00000 0.04716 0.04705 -2.71228 D44 1.47387 0.00087 0.00000 0.03620 0.03572 1.50960 D45 -0.01108 0.00084 0.00000 -0.01183 -0.01180 -0.02288 D46 -2.05847 -0.00027 0.00000 -0.04462 -0.04477 -2.10324 D47 2.20208 -0.00054 0.00000 -0.04852 -0.04887 2.15321 D48 2.08709 0.00079 0.00000 -0.00348 -0.00331 2.08378 D49 0.03971 -0.00031 0.00000 -0.03627 -0.03628 0.00343 D50 -1.98293 -0.00058 0.00000 -0.04017 -0.04038 -2.02331 D51 -2.19305 0.00109 0.00000 0.01317 0.01380 -2.17925 D52 2.04275 -0.00002 0.00000 -0.01961 -0.01917 2.02358 D53 0.02011 -0.00029 0.00000 -0.02352 -0.02327 -0.00316 D54 0.62365 0.00056 0.00000 -0.02670 -0.02733 0.59632 D55 -1.24927 -0.00068 0.00000 -0.07206 -0.07055 -1.31982 D56 2.73445 -0.00161 0.00000 -0.09344 -0.09319 2.64127 D57 1.34102 -0.00001 0.00000 -0.08444 -0.08651 1.25451 D58 0.72309 0.00089 0.00000 0.05812 0.05809 0.78118 D59 -1.48409 -0.00001 0.00000 0.07276 0.07311 -1.41099 D60 2.74587 -0.00002 0.00000 0.06340 0.06384 2.80971 D61 1.20493 -0.00125 0.00000 -0.06827 -0.07034 1.13459 D62 -2.65129 -0.00082 0.00000 -0.09638 -0.09722 -2.74851 D63 -1.45672 0.00018 0.00000 -0.04157 -0.04172 -1.49844 D64 -0.84606 -0.00103 0.00000 0.03829 0.03914 -0.80692 D65 0.03275 0.00052 0.00000 0.05487 0.05523 0.08797 D66 1.06408 -0.00139 0.00000 0.03887 0.03903 1.10311 D67 -2.80706 -0.00078 0.00000 0.02998 0.02967 -2.77739 D68 -1.60765 -0.00171 0.00000 0.03326 0.03426 -1.57339 D69 -0.72884 -0.00017 0.00000 0.04984 0.05035 -0.67850 D70 0.30249 -0.00208 0.00000 0.03383 0.03415 0.33664 D71 2.71453 -0.00147 0.00000 0.02494 0.02479 2.73932 D72 2.02781 -0.00125 0.00000 -0.02595 -0.02606 2.00175 D73 2.90661 0.00030 0.00000 -0.00937 -0.00997 2.89664 D74 -2.34524 -0.00162 0.00000 -0.02537 -0.02617 -2.37141 D75 0.06680 -0.00100 0.00000 -0.03426 -0.03552 0.03128 D76 2.32519 0.00107 0.00000 0.14060 0.14176 2.46695 D77 -0.31264 0.00215 0.00000 0.17064 0.17252 -0.14012 D78 -3.06894 0.00224 0.00000 0.12220 0.12307 -2.94587 D79 -2.40352 0.00158 0.00000 0.21248 0.21416 -2.18937 D80 1.65036 0.00202 0.00000 0.21422 0.21341 1.86377 D81 -0.39329 0.00268 0.00000 0.21869 0.21920 -0.17409 D82 2.45105 -0.00244 0.00000 -0.23206 -0.23272 2.21833 D83 -1.60761 -0.00184 0.00000 -0.24270 -0.24079 -1.84840 D84 0.42935 -0.00258 0.00000 -0.24081 -0.23989 0.18945 D85 -1.82123 -0.00051 0.00000 -0.12075 -0.12150 -1.94273 D86 -2.36141 -0.00109 0.00000 -0.09797 -0.09616 -2.45757 D87 0.20725 -0.00062 0.00000 -0.11443 -0.11548 0.09177 D88 2.78534 -0.00035 0.00000 -0.12310 -0.12389 2.66145 Item Value Threshold Converged? Maximum Force 0.017447 0.000450 NO RMS Force 0.002052 0.000300 NO Maximum Displacement 0.464722 0.001800 NO RMS Displacement 0.072569 0.001200 NO Predicted change in Energy=-5.239951D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.593519 -1.358970 -1.650132 2 6 0 -2.199762 -1.310602 -1.631018 3 6 0 -3.588745 1.027944 -1.478056 4 6 0 -4.304564 -0.148641 -1.539682 5 1 0 -4.114024 -2.307108 -1.560745 6 1 0 -1.632342 -2.242111 -1.593568 7 1 0 -4.067994 1.957991 -1.181440 8 1 0 -5.374446 -0.164156 -1.349157 9 6 0 -1.478955 -0.176360 -2.318337 10 1 0 -1.340708 -0.440989 -3.387620 11 1 0 -0.458427 -0.089366 -1.908246 12 6 0 -2.247155 1.165230 -2.224692 13 1 0 -2.473469 1.530005 -3.250945 14 1 0 -1.613132 1.943791 -1.759121 15 6 0 -2.515755 0.592272 0.446846 16 6 0 -3.839073 -0.855462 1.617842 17 6 0 -1.943723 -0.663887 0.291047 18 1 0 -2.140601 1.588237 0.328812 19 1 0 -3.844545 -0.977518 2.708028 20 1 0 -4.745405 -1.172541 1.085149 21 1 0 -0.911898 -0.971311 0.273017 22 8 0 -2.704577 -1.573433 1.074254 23 8 0 -3.597839 0.549062 1.333746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394727 0.000000 3 C 2.393113 2.724237 0.000000 4 C 1.408076 2.405968 1.378603 0.000000 5 H 1.085302 2.159250 3.377177 2.166963 0.000000 6 H 2.151594 1.091365 3.812364 3.395039 2.482750 7 H 3.383345 3.791584 1.087496 2.149930 4.282179 8 H 2.165610 3.387093 2.150918 1.086825 2.495130 9 C 2.513254 1.509462 2.570532 2.931064 3.472408 10 H 2.989433 2.140059 3.295128 3.504965 3.809350 11 H 3.392244 2.144882 3.351468 3.864210 4.289816 12 C 2.917945 2.546456 1.541485 2.535434 3.997894 13 H 3.487591 3.281482 2.153843 3.016484 4.502403 14 H 3.852537 3.309323 2.195637 3.416172 4.935986 15 C 3.060431 2.835189 2.246411 2.774001 3.871858 16 C 3.315640 3.667367 3.632418 3.268981 3.505180 17 C 2.640671 2.044047 2.949256 3.031603 3.292342 18 H 3.835782 3.499671 2.382398 3.345259 4.757997 19 H 4.382017 4.652265 4.648721 4.352206 4.479157 20 H 2.973779 3.725174 3.570716 2.851745 2.947311 21 H 3.322630 2.323588 3.772106 3.933554 3.924365 22 O 2.873759 2.764491 3.750093 3.379741 3.077018 23 O 3.541770 3.768659 2.852304 3.040205 4.099053 6 7 8 9 10 6 H 0.000000 7 H 4.872690 0.000000 8 H 4.287304 2.497690 0.000000 9 C 2.194572 3.542754 4.014263 0.000000 10 H 2.558850 4.249755 4.528025 1.110183 0.000000 11 H 2.472127 4.212943 4.948274 1.103277 1.758012 12 C 3.519416 2.243278 3.509099 1.548795 2.180364 13 H 4.205146 2.647362 3.860394 2.184147 2.277421 14 H 4.189219 2.521956 4.331166 2.196763 2.900586 15 C 3.602421 2.631720 3.459758 3.051555 4.141436 16 C 4.135893 3.975412 3.411504 4.639487 5.609658 17 C 2.477807 3.681710 3.835344 2.694917 3.734421 18 H 4.315720 2.476374 4.042799 3.249458 4.309229 19 H 4.999677 4.878023 4.411679 5.612683 6.611655 20 H 4.243898 3.923842 2.708944 4.821389 5.668579 21 H 2.370256 4.545019 4.816356 2.769227 3.723625 22 O 2.951964 4.406588 3.871329 3.868285 4.801133 23 O 4.496999 2.921008 3.295905 4.284112 5.325987 11 12 13 14 15 11 H 0.000000 12 C 2.207645 0.000000 13 H 2.913005 1.112418 0.000000 14 H 2.342928 1.106751 1.771140 0.000000 15 C 3.200576 2.745459 3.815074 2.740005 0.000000 16 C 4.944589 4.624118 5.591101 4.918791 2.284367 17 C 2.715340 3.125170 4.199940 3.333536 1.389038 18 H 3.263203 2.590497 3.595671 2.182683 1.070804 19 H 5.793496 5.610236 6.608848 5.785211 3.056610 20 H 5.339650 4.760407 5.591704 5.254763 2.914332 21 H 2.396116 3.547714 4.594931 3.622035 2.246634 22 O 4.017829 4.311908 5.328422 4.646518 2.262646 23 O 4.557852 3.855709 4.821395 3.930669 1.399773 16 17 18 19 20 16 C 0.000000 17 C 2.321516 0.000000 18 H 3.243157 2.261028 0.000000 19 H 1.097011 3.090839 3.891940 0.000000 20 H 1.098062 2.956138 3.870265 1.866366 0.000000 21 H 3.223403 1.076800 2.839738 3.811789 3.923752 22 O 1.448465 1.421121 3.296955 2.079389 2.079859 23 O 1.453132 2.300992 2.052637 2.068807 2.083897 21 22 23 21 H 0.000000 22 O 2.053832 0.000000 23 O 3.263580 2.317378 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 -0.626240 -0.764868 1.420128 2 6 0 -0.989734 -1.348824 0.206813 3 6 0 -0.984076 1.368754 0.397092 4 6 0 -0.596016 0.640532 1.501469 5 1 0 -0.197929 -1.366285 2.215569 6 1 0 -0.903360 -2.430043 0.086054 7 1 0 -0.779857 2.434891 0.331564 8 1 0 -0.128966 1.123964 2.355487 9 6 0 -2.073316 -0.718736 -0.634206 10 1 0 -3.056899 -1.099517 -0.287683 11 1 0 -1.978669 -1.069656 -1.675895 12 6 0 -2.072158 0.827844 -0.551417 13 1 0 -3.054938 1.174445 -0.162207 14 1 0 -1.972670 1.270441 -1.560926 15 6 0 0.632737 0.647218 -0.985538 16 6 0 2.398985 0.047662 0.333261 17 6 0 0.606869 -0.739778 -0.914815 18 1 0 0.205823 1.354474 -1.666826 19 1 0 3.450807 0.026366 0.022375 20 1 0 2.208750 0.132971 1.411349 21 1 0 0.382056 -1.479789 -1.664041 22 8 0 1.742384 -1.144558 -0.162258 23 8 0 1.763060 1.165673 -0.342936 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9412907 1.0794098 0.9969061 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.0376751548 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex2\exo\endo ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999714 0.021073 -0.002806 -0.010980 Ang= 2.74 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.378231384150E-02 A.U. after 17 cycles NFock= 16 Conv=0.23D-08 -V/T= 0.9999 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 0.001370439 -0.001508801 -0.000327972 2 6 -0.005555204 -0.002493801 -0.003240789 3 6 0.018966545 0.004445035 -0.007456293 4 6 0.000292625 -0.000794581 -0.000899755 5 1 -0.000153881 -0.000150180 0.000245824 6 1 -0.000258735 -0.000738792 0.001762560 7 1 0.001668596 -0.000329391 -0.001570611 8 1 -0.000110190 -0.000006289 0.000149005 9 6 -0.002465061 0.005319352 0.001377437 10 1 -0.000865889 -0.000501573 0.000163887 11 1 0.001531493 0.003343571 -0.000360164 12 6 -0.013090450 -0.004312519 0.006106268 13 1 -0.000112263 -0.000596633 0.002245520 14 1 -0.001786318 -0.001244822 -0.000616957 15 6 -0.001505743 0.014964562 -0.003130173 16 6 -0.000612538 -0.000287858 0.000524990 17 6 0.001568335 -0.007856995 0.004536221 18 1 0.001203271 0.000769927 0.001387294 19 1 0.000381898 -0.000842259 -0.000118771 20 1 -0.000239660 -0.000299839 0.000244875 21 1 0.000672636 0.000412771 -0.001824031 22 8 0.001113895 -0.006544926 0.001952164 23 8 -0.002013801 -0.000745958 -0.001150528 ------------------------------------------------------------------- Cartesian Forces: Max 0.018966545 RMS 0.004119106 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020405014 RMS 0.002120191 Search for a saddle point. Step number 17 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 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.25829 -0.00523 0.00115 0.00403 0.00637 Eigenvalues --- 0.00901 0.01017 0.01211 0.01403 0.01449 Eigenvalues --- 0.01693 0.01741 0.01899 0.02077 0.02176 Eigenvalues --- 0.02270 0.02439 0.02535 0.02882 0.03011 Eigenvalues --- 0.03422 0.03644 0.03917 0.04195 0.04775 Eigenvalues --- 0.05074 0.05507 0.05642 0.05916 0.06081 Eigenvalues --- 0.06309 0.07515 0.07804 0.08565 0.08826 Eigenvalues --- 0.09663 0.10308 0.10545 0.13361 0.13955 Eigenvalues --- 0.14283 0.18063 0.18349 0.19524 0.19823 Eigenvalues --- 0.22220 0.22678 0.23051 0.23596 0.24716 Eigenvalues --- 0.26250 0.26598 0.26984 0.27633 0.28081 Eigenvalues --- 0.28408 0.28761 0.31895 0.35602 0.44134 Eigenvalues --- 0.49242 0.54850 0.66095 Eigenvectors required to have negative eigenvalues: R6 R18 R7 D58 R2 1 -0.53153 0.24832 0.22722 -0.17362 -0.16627 A6 A25 A29 R1 D38 1 -0.15914 -0.15807 -0.15516 0.15273 -0.14735 RFO step: Lambda0=3.346527611D-05 Lambda=-5.27715677D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.855 Iteration 1 RMS(Cart)= 0.04014085 RMS(Int)= 0.00177057 Iteration 2 RMS(Cart)= 0.00181009 RMS(Int)= 0.00099378 Iteration 3 RMS(Cart)= 0.00000210 RMS(Int)= 0.00099378 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00099378 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63565 -0.00346 0.00000 -0.01567 -0.01510 2.62055 R2 2.66088 0.00057 0.00000 0.00551 0.00647 2.66735 R3 2.05092 0.00023 0.00000 0.00080 0.00080 2.05172 R4 2.06238 0.00056 0.00000 -0.00127 -0.00127 2.06111 R5 2.85247 0.00209 0.00000 0.01273 0.01333 2.86580 R6 3.86269 0.00118 0.00000 0.16287 0.16362 4.02631 R7 2.60518 0.00352 0.00000 0.01564 0.01599 2.62118 R8 2.05507 -0.00145 0.00000 0.00113 0.00113 2.05620 R9 2.91298 -0.02041 0.00000 -0.05523 -0.05549 2.85750 R10 2.05380 0.00013 0.00000 -0.00060 -0.00060 2.05320 R11 2.09794 -0.00015 0.00000 0.00185 0.00185 2.09979 R12 2.08489 0.00144 0.00000 0.00906 0.01060 2.09549 R13 2.92680 -0.00437 0.00000 -0.00156 -0.00138 2.92541 R14 5.13125 0.00135 0.00000 -0.08815 -0.08944 5.04181 R15 2.10216 -0.00224 0.00000 -0.00314 -0.00314 2.09903 R16 2.09146 -0.00108 0.00000 -0.00814 -0.00765 2.08380 R17 5.17786 -0.00048 0.00000 0.11969 0.11890 5.29676 R18 2.62490 0.00906 0.00000 0.01147 0.01086 2.63576 R19 2.02353 0.00098 0.00000 0.00453 0.00453 2.02806 R20 2.64519 0.00154 0.00000 0.03078 0.03092 2.67610 R21 2.07305 -0.00003 0.00000 0.00026 0.00026 2.07332 R22 2.07504 0.00017 0.00000 0.00061 0.00061 2.07565 R23 2.73720 0.00146 0.00000 0.02082 0.02043 2.75763 R24 2.74602 0.00386 0.00000 -0.01747 -0.01800 2.72802 R25 2.03486 0.00056 0.00000 -0.00826 -0.00826 2.02659 R26 2.68553 0.00326 0.00000 -0.02563 -0.02537 2.66016 A1 2.06433 -0.00391 0.00000 -0.00863 -0.00858 2.05575 A2 2.10415 0.00172 0.00000 0.00843 0.00838 2.11254 A3 2.09703 0.00221 0.00000 0.00108 0.00113 2.09817 A4 2.08338 0.00058 0.00000 0.01834 0.01684 2.10022 A5 2.09095 -0.00118 0.00000 0.01588 0.01332 2.10427 A6 1.72039 0.00095 0.00000 -0.02046 -0.02050 1.69989 A7 1.99184 0.00096 0.00000 0.02150 0.01865 2.01049 A8 1.74432 -0.00130 0.00000 -0.03541 -0.03452 1.70980 A9 1.70178 -0.00044 0.00000 -0.05513 -0.05461 1.64717 A10 2.10978 0.00062 0.00000 -0.00461 -0.00534 2.10444 A11 2.10164 0.00170 0.00000 -0.01418 -0.01682 2.08482 A12 2.02582 -0.00254 0.00000 -0.00797 -0.00866 2.01716 A13 2.06566 0.00132 0.00000 0.00295 0.00272 2.06837 A14 2.09276 -0.00069 0.00000 -0.00177 -0.00166 2.09110 A15 2.11237 -0.00049 0.00000 -0.00302 -0.00293 2.10944 A16 1.89538 -0.00101 0.00000 -0.00975 -0.00860 1.88678 A17 1.90891 0.00058 0.00000 0.02823 0.02936 1.93827 A18 1.96764 0.00142 0.00000 0.01239 0.00952 1.97716 A19 1.83549 0.00061 0.00000 -0.00341 -0.00438 1.83112 A20 1.90337 -0.00029 0.00000 0.00741 0.00762 1.91099 A21 1.94768 -0.00138 0.00000 -0.03567 -0.03421 1.91347 A22 1.34734 -0.00005 0.00000 0.05112 0.05098 1.39833 A23 1.96472 0.00095 0.00000 -0.00676 -0.00939 1.95534 A24 1.87443 0.00005 0.00000 -0.00124 -0.00021 1.87422 A25 1.93636 -0.00204 0.00000 -0.00535 -0.00448 1.93188 A26 1.90622 -0.00044 0.00000 0.00148 0.00155 1.90777 A27 1.92906 0.00155 0.00000 0.00388 0.00522 1.93428 A28 1.84830 -0.00018 0.00000 0.00893 0.00825 1.85655 A29 1.37247 0.00031 0.00000 -0.05460 -0.05430 1.31817 A30 1.79272 -0.00072 0.00000 0.03996 0.03918 1.83190 A31 0.84606 0.00091 0.00000 0.02741 0.03017 0.87623 A32 2.46546 0.00310 0.00000 -0.00977 -0.00931 2.45614 A33 2.32470 0.00064 0.00000 -0.00963 -0.01230 2.31240 A34 1.94068 -0.00287 0.00000 -0.03341 -0.03316 1.90751 A35 1.94915 0.00207 0.00000 0.01416 0.01323 1.96237 A36 2.03293 -0.00015 0.00000 -0.00686 -0.00698 2.02594 A37 1.89833 -0.00126 0.00000 -0.01290 -0.01290 1.88542 A38 1.87828 0.00045 0.00000 0.01564 0.01566 1.89394 A39 1.89789 -0.00056 0.00000 -0.00575 -0.00556 1.89233 A40 1.89788 -0.00045 0.00000 0.00214 0.00244 1.90032 A41 1.85011 0.00224 0.00000 0.00960 0.00886 1.85898 A42 0.89418 0.00068 0.00000 0.02357 0.02222 0.91640 A43 1.91772 -0.00137 0.00000 -0.03355 -0.03307 1.88466 A44 1.58475 0.00065 0.00000 -0.05402 -0.05380 1.53095 A45 1.82210 -0.00029 0.00000 -0.01799 -0.01697 1.80514 A46 1.69589 -0.00185 0.00000 -0.06055 -0.05982 1.63607 A47 1.07320 0.00043 0.00000 -0.02492 -0.02136 1.05185 A48 2.63552 0.00019 0.00000 0.01653 0.01598 2.65151 A49 2.28456 -0.00042 0.00000 0.02959 0.02591 2.31047 A50 1.87182 0.00175 0.00000 0.03380 0.03309 1.90491 A51 1.91722 -0.00073 0.00000 0.00947 0.00699 1.92421 A52 1.88486 -0.00188 0.00000 -0.01567 -0.01548 1.86938 A53 1.85672 0.00087 0.00000 0.00813 0.00814 1.86486 D1 3.01332 0.00075 0.00000 -0.06893 -0.06847 2.94485 D2 -0.65832 0.00179 0.00000 0.05400 0.05465 -0.60367 D3 1.15334 0.00151 0.00000 -0.01973 -0.01943 1.13392 D4 0.07226 0.00041 0.00000 -0.07397 -0.07383 -0.00157 D5 2.68381 0.00146 0.00000 0.04896 0.04928 2.73309 D6 -1.78772 0.00118 0.00000 -0.02477 -0.02479 -1.81251 D7 0.04948 0.00132 0.00000 -0.01441 -0.01438 0.03510 D8 -2.92536 0.00044 0.00000 -0.00185 -0.00204 -2.92740 D9 2.99138 0.00159 0.00000 -0.00851 -0.00818 2.98320 D10 0.01654 0.00072 0.00000 0.00404 0.00416 0.02070 D11 -1.50322 0.00014 0.00000 -0.12737 -0.12705 -1.63027 D12 2.78571 -0.00035 0.00000 -0.13298 -0.13267 2.65305 D13 0.60800 -0.00001 0.00000 -0.11678 -0.11727 0.49074 D14 1.13456 0.00106 0.00000 -0.01134 -0.01036 1.12421 D15 -0.85969 0.00057 0.00000 -0.01696 -0.01598 -0.87566 D16 -3.03740 0.00091 0.00000 -0.00076 -0.00058 -3.03797 D17 2.95784 -0.00037 0.00000 -0.07311 -0.07212 2.88572 D18 0.96359 -0.00086 0.00000 -0.07873 -0.07774 0.88585 D19 -1.21412 -0.00053 0.00000 -0.06252 -0.06234 -1.27646 D20 -2.54125 0.00151 0.00000 0.03019 0.03036 -2.51089 D21 -1.09093 0.00047 0.00000 -0.01285 -0.01246 -1.10340 D22 2.84428 0.00112 0.00000 -0.00549 -0.00549 2.83878 D23 0.91146 0.00173 0.00000 0.00181 0.00259 0.91405 D24 1.61260 0.00099 0.00000 0.02717 0.02747 1.64007 D25 3.06292 -0.00005 0.00000 -0.01587 -0.01535 3.04757 D26 0.71494 0.00060 0.00000 -0.00851 -0.00838 0.70656 D27 -1.21787 0.00121 0.00000 -0.00121 -0.00030 -1.21817 D28 -0.41559 0.00041 0.00000 0.02737 0.02731 -0.38829 D29 1.03472 -0.00064 0.00000 -0.01567 -0.01552 1.01920 D30 -1.31325 0.00001 0.00000 -0.00831 -0.00855 -1.32180 D31 3.03712 0.00062 0.00000 -0.00101 -0.00047 3.03665 D32 -2.91106 -0.00100 0.00000 -0.03699 -0.03708 -2.94814 D33 0.06182 -0.00013 0.00000 -0.04956 -0.04941 0.01241 D34 0.56407 0.00028 0.00000 0.05872 0.05827 0.62233 D35 -2.74623 0.00115 0.00000 0.04616 0.04593 -2.70031 D36 -0.55032 -0.00029 0.00000 -0.12444 -0.12348 -0.67380 D37 1.54846 -0.00023 0.00000 -0.12752 -0.12734 1.42112 D38 -2.72240 -0.00149 0.00000 -0.12038 -0.11998 -2.84237 D39 2.90941 0.00040 0.00000 -0.03384 -0.03346 2.87595 D40 -1.27499 0.00046 0.00000 -0.03692 -0.03732 -1.31231 D41 0.73734 -0.00080 0.00000 -0.02978 -0.02996 0.70737 D42 -0.67968 0.00039 0.00000 -0.00024 0.00333 -0.67635 D43 -2.71228 0.00097 0.00000 -0.00059 0.00158 -2.71071 D44 1.50960 0.00167 0.00000 0.01109 0.01223 1.52183 D45 -0.02288 0.00101 0.00000 0.14736 0.14754 0.12465 D46 -2.10324 0.00064 0.00000 0.15219 0.15266 -1.95058 D47 2.15321 0.00023 0.00000 0.13828 0.13868 2.29189 D48 2.08378 0.00046 0.00000 0.14823 0.14823 2.23202 D49 0.00343 0.00009 0.00000 0.15306 0.15336 0.15678 D50 -2.02331 -0.00032 0.00000 0.13914 0.13938 -1.88394 D51 -2.17925 0.00024 0.00000 0.12808 0.12810 -2.05115 D52 2.02358 -0.00013 0.00000 0.13291 0.13323 2.15681 D53 -0.00316 -0.00054 0.00000 0.11899 0.11925 0.11609 D54 0.59632 -0.00055 0.00000 -0.04497 -0.04473 0.55160 D55 -1.31982 -0.00018 0.00000 -0.04691 -0.04608 -1.36590 D56 2.64127 -0.00069 0.00000 -0.12826 -0.12869 2.51257 D57 1.25451 0.00028 0.00000 -0.08660 -0.08698 1.16753 D58 0.78118 -0.00013 0.00000 -0.00914 -0.01076 0.77042 D59 -1.41099 -0.00102 0.00000 0.00071 0.00085 -1.41013 D60 2.80971 -0.00120 0.00000 -0.00825 -0.00862 2.80109 D61 1.13459 -0.00086 0.00000 -0.01619 -0.01763 1.11695 D62 -2.74851 0.00027 0.00000 -0.09032 -0.08903 -2.83754 D63 -1.49844 0.00189 0.00000 -0.00350 -0.00455 -1.50300 D64 -0.80692 -0.00025 0.00000 0.02575 0.02644 -0.78048 D65 0.08797 -0.00001 0.00000 0.03337 0.03348 0.12146 D66 1.10311 -0.00099 0.00000 -0.06953 -0.07096 1.03215 D67 -2.77739 -0.00016 0.00000 0.04555 0.04593 -2.73146 D68 -1.57339 -0.00041 0.00000 -0.06684 -0.06543 -1.63882 D69 -0.67850 -0.00018 0.00000 -0.05923 -0.05839 -0.73688 D70 0.33664 -0.00116 0.00000 -0.16213 -0.16283 0.17381 D71 2.73932 -0.00032 0.00000 -0.04704 -0.04594 2.69338 D72 2.00175 -0.00024 0.00000 0.01815 0.01860 2.02035 D73 2.89664 0.00000 0.00000 0.02576 0.02565 2.92229 D74 -2.37141 -0.00098 0.00000 -0.07714 -0.07880 -2.45021 D75 0.03128 -0.00014 0.00000 0.03794 0.03809 0.06937 D76 2.46695 -0.00179 0.00000 -0.02105 -0.02094 2.44600 D77 -0.14012 0.00057 0.00000 -0.02058 -0.02022 -0.16034 D78 -2.94587 0.00078 0.00000 0.04863 0.04970 -2.89617 D79 -2.18937 -0.00057 0.00000 0.01188 0.01198 -2.17738 D80 1.86377 0.00088 0.00000 0.03346 0.03316 1.89692 D81 -0.17409 0.00051 0.00000 0.02876 0.02842 -0.14567 D82 2.21833 -0.00030 0.00000 -0.00628 -0.00633 2.21201 D83 -1.84840 -0.00047 0.00000 -0.00301 -0.00287 -1.85127 D84 0.18945 -0.00017 0.00000 -0.00362 -0.00346 0.18599 D85 -1.94273 0.00061 0.00000 -0.01050 -0.01090 -1.95363 D86 -2.45757 -0.00027 0.00000 0.01186 0.01323 -2.44434 D87 0.09177 -0.00031 0.00000 -0.04224 -0.04242 0.04935 D88 2.66145 0.00021 0.00000 0.05336 0.05288 2.71433 Item Value Threshold Converged? Maximum Force 0.020405 0.000450 NO RMS Force 0.002120 0.000300 NO Maximum Displacement 0.188866 0.001800 NO RMS Displacement 0.040158 0.001200 NO Predicted change in Energy=-3.289212D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.600302 -1.370050 -1.678926 2 6 0 -2.213962 -1.337389 -1.684109 3 6 0 -3.544689 1.022610 -1.439514 4 6 0 -4.286766 -0.145781 -1.529722 5 1 0 -4.137858 -2.310452 -1.604920 6 1 0 -1.640902 -2.262594 -1.611922 7 1 0 -4.017833 1.957559 -1.146337 8 1 0 -5.353045 -0.146330 -1.321047 9 6 0 -1.472466 -0.164939 -2.296783 10 1 0 -1.240765 -0.417215 -3.353832 11 1 0 -0.484336 -0.022393 -1.814180 12 6 0 -2.272427 1.159410 -2.245212 13 1 0 -2.562552 1.453604 -3.276260 14 1 0 -1.648541 1.979220 -1.851987 15 6 0 -2.514868 0.601564 0.430100 16 6 0 -3.843960 -0.842683 1.622648 17 6 0 -1.947874 -0.668106 0.321093 18 1 0 -2.104630 1.589001 0.338252 19 1 0 -3.841604 -0.976981 2.711546 20 1 0 -4.754034 -1.164286 1.098448 21 1 0 -0.931160 -1.002266 0.252318 22 8 0 -2.710718 -1.580541 1.074180 23 8 0 -3.605370 0.551119 1.332149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386735 0.000000 3 C 2.405251 2.720341 0.000000 4 C 1.411499 2.395889 1.387066 0.000000 5 H 1.085725 2.157429 3.389470 2.171089 0.000000 6 H 2.154153 1.090694 3.800881 3.389432 2.497425 7 H 3.395728 3.794711 1.088094 2.154844 4.294255 8 H 2.167412 3.377022 2.156527 1.086507 2.498136 9 C 2.522246 1.516517 2.537575 2.917024 3.490876 10 H 3.046411 2.140515 3.323518 3.560783 3.877653 11 H 3.397605 2.176635 3.255482 3.815051 4.315928 12 C 2.912405 2.559738 1.512122 2.504598 3.991209 13 H 3.406086 3.232043 2.126966 2.929393 4.409431 14 H 3.880327 3.368647 2.163473 3.402899 4.965786 15 C 3.084383 2.884435 2.175608 2.745733 3.905796 16 C 3.352293 3.719714 3.598016 3.258709 3.557796 17 C 2.687623 2.130629 2.916861 3.027995 3.347067 18 H 3.880983 3.558885 2.356910 3.355669 4.807876 19 H 4.414631 4.701159 4.617123 4.344814 4.527448 20 H 3.014505 3.771546 3.561781 2.857091 3.000261 21 H 3.315009 2.346835 3.713886 3.894781 3.929834 22 O 2.900906 2.813192 3.713564 3.364932 3.122031 23 O 3.571762 3.821033 2.812135 3.023288 4.135034 6 7 8 9 10 6 H 0.000000 7 H 4.865827 0.000000 8 H 4.282895 2.497932 0.000000 9 C 2.213044 3.508192 4.001412 0.000000 10 H 2.569004 4.269039 4.595263 1.111162 0.000000 11 H 2.529240 4.105098 4.895188 1.108886 1.760283 12 C 3.536947 2.211562 3.471202 1.548062 2.186118 13 H 4.174876 2.628381 3.764239 2.183424 2.291965 14 H 4.248610 2.472237 4.303860 2.196876 2.857398 15 C 3.624510 2.565693 3.417764 3.018280 4.120605 16 C 4.163179 3.941937 3.380471 4.630902 5.632317 17 C 2.524515 3.651328 3.816289 2.707853 3.750736 18 H 4.342006 2.449527 4.039412 3.227901 4.289831 19 H 5.018792 4.850344 4.385914 5.599606 6.623180 20 H 4.271298 3.914967 2.692398 4.826487 5.720487 21 H 2.359566 4.499372 4.770866 2.737160 3.666395 22 O 2.970665 4.376916 3.843952 3.860128 4.808469 23 O 4.521468 2.879425 3.252730 4.269796 5.337363 11 12 13 14 15 11 H 0.000000 12 C 2.186257 0.000000 13 H 2.938576 1.110758 0.000000 14 H 2.315871 1.102701 1.772074 0.000000 15 C 3.090174 2.743586 3.803334 2.802924 0.000000 16 C 4.875627 4.630165 5.560057 4.985588 2.296629 17 C 2.668011 3.167187 4.221426 3.438054 1.394785 18 H 3.139253 2.624308 3.645919 2.270999 1.073203 19 H 5.715303 5.621026 6.587681 5.862976 3.075228 20 H 5.293170 4.768438 5.549235 5.313265 2.928955 21 H 2.330283 3.565038 4.598217 3.719139 2.260975 22 O 3.965757 4.326407 5.306064 4.728908 2.283589 23 O 4.468687 3.865781 4.810341 4.000922 1.416133 16 17 18 19 20 16 C 0.000000 17 C 2.306439 0.000000 18 H 3.253925 2.262609 0.000000 19 H 1.097151 3.065270 3.903059 0.000000 20 H 1.098384 2.953812 3.895873 1.862711 0.000000 21 H 3.222991 1.072427 2.845889 3.810397 3.918743 22 O 1.459276 1.407696 3.309823 2.079460 2.085425 23 O 1.443606 2.292605 2.077800 2.072108 2.077657 21 22 23 21 H 0.000000 22 O 2.043694 0.000000 23 O 3.275735 2.326139 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 -0.655852 -0.842074 1.395895 2 6 0 -1.037554 -1.374163 0.173513 3 6 0 -0.951139 1.334073 0.414864 4 6 0 -0.591068 0.563281 1.510392 5 1 0 -0.244120 -1.473508 2.177283 6 1 0 -0.927097 -2.441632 -0.021219 7 1 0 -0.746767 2.402680 0.398763 8 1 0 -0.110215 1.013221 2.374585 9 6 0 -2.059241 -0.662402 -0.692152 10 1 0 -3.061698 -1.080467 -0.457667 11 1 0 -1.899243 -0.889567 -1.765662 12 6 0 -2.077123 0.871232 -0.482048 13 1 0 -3.031357 1.164054 0.005266 14 1 0 -2.047076 1.399830 -1.449328 15 6 0 0.621019 0.701424 -0.949447 16 6 0 2.402180 0.032207 0.336677 17 6 0 0.635504 -0.693268 -0.956459 18 1 0 0.216545 1.425614 -1.630413 19 1 0 3.453812 0.006586 0.024981 20 1 0 2.220074 0.061106 1.419475 21 1 0 0.370146 -1.415179 -1.703808 22 8 0 1.739977 -1.147204 -0.211013 23 8 0 1.770854 1.177879 -0.273946 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9417979 1.0784189 0.9938579 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.9076135336 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex2\exo\endo ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999690 -0.024711 0.001397 0.002681 Ang= -2.85 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.521851543084E-02 A.U. after 16 cycles NFock= 15 Conv=0.77D-08 -V/T= 0.9999 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 0.002851141 0.001304506 -0.000202358 2 6 0.000245008 0.002146606 -0.004407789 3 6 -0.002238934 -0.002123381 -0.005402177 4 6 0.000360553 0.003014856 0.000968259 5 1 -0.000042682 0.000132679 0.000342065 6 1 -0.000611551 0.000587666 -0.000683327 7 1 -0.000115925 -0.000253752 0.000672806 8 1 0.000213936 -0.000020966 0.000318740 9 6 0.000146684 0.000948213 0.000621512 10 1 -0.001219461 0.000106488 0.000615209 11 1 -0.001044075 -0.000987321 -0.000549651 12 6 -0.001559502 -0.005880776 0.002218349 13 1 0.000686279 0.000370382 0.000102326 14 1 0.001373509 0.000430893 -0.000858491 15 6 -0.000663267 0.000515388 0.003202489 16 6 -0.000057416 -0.005428929 0.000156721 17 6 0.001200282 0.001743330 0.004153350 18 1 -0.000659346 -0.000689464 0.002060082 19 1 0.000292747 0.000447469 -0.000007372 20 1 0.000102109 -0.000613331 -0.000058510 21 1 0.001512902 0.000801610 -0.002239214 22 8 -0.003651401 -0.000864480 0.003618489 23 8 0.002878410 0.004312314 -0.004641508 ------------------------------------------------------------------- Cartesian Forces: Max 0.005880776 RMS 0.002040579 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004563724 RMS 0.001004170 Search for a saddle point. Step number 18 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 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.25639 -0.00046 0.00069 0.00424 0.00646 Eigenvalues --- 0.00902 0.01020 0.01211 0.01427 0.01449 Eigenvalues --- 0.01686 0.01745 0.01899 0.02072 0.02192 Eigenvalues --- 0.02270 0.02453 0.02538 0.02880 0.03009 Eigenvalues --- 0.03425 0.03683 0.04016 0.04212 0.04788 Eigenvalues --- 0.05053 0.05488 0.05646 0.05928 0.06110 Eigenvalues --- 0.06386 0.07537 0.07807 0.08607 0.08844 Eigenvalues --- 0.09707 0.10301 0.10546 0.13360 0.13988 Eigenvalues --- 0.14321 0.18062 0.18397 0.19584 0.20039 Eigenvalues --- 0.22236 0.22679 0.23040 0.23549 0.24832 Eigenvalues --- 0.26273 0.26599 0.26986 0.27654 0.28083 Eigenvalues --- 0.28412 0.28758 0.31964 0.35605 0.44086 Eigenvalues --- 0.49242 0.54762 0.66097 Eigenvectors required to have negative eigenvalues: R6 R18 R7 D58 R2 1 -0.54290 0.24566 0.22994 -0.18512 -0.15963 R1 A6 A29 A25 D60 1 0.15501 -0.15373 -0.15119 -0.15007 -0.14547 RFO step: Lambda0=1.560167509D-04 Lambda=-1.92116045D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.918 Iteration 1 RMS(Cart)= 0.08067976 RMS(Int)= 0.00632271 Iteration 2 RMS(Cart)= 0.00795710 RMS(Int)= 0.00221508 Iteration 3 RMS(Cart)= 0.00005200 RMS(Int)= 0.00221470 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00221470 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62055 -0.00151 0.00000 0.00189 0.00166 2.62221 R2 2.66735 0.00011 0.00000 -0.00781 -0.00742 2.65992 R3 2.05172 -0.00007 0.00000 0.00063 0.00063 2.05235 R4 2.06111 -0.00087 0.00000 -0.00209 -0.00209 2.05902 R5 2.86580 -0.00352 0.00000 -0.03724 -0.03397 2.83184 R6 4.02631 0.00380 0.00000 0.05495 0.05292 4.07922 R7 2.62118 -0.00412 0.00000 -0.00260 -0.00201 2.61917 R8 2.05620 0.00001 0.00000 0.00270 0.00270 2.05890 R9 2.85750 -0.00136 0.00000 0.01180 0.01188 2.86937 R10 2.05320 -0.00015 0.00000 -0.00026 -0.00026 2.05294 R11 2.09979 -0.00086 0.00000 -0.00166 -0.00166 2.09813 R12 2.09549 -0.00059 0.00000 -0.00527 -0.00118 2.09431 R13 2.92541 -0.00344 0.00000 -0.01109 -0.00898 2.91643 R14 5.04181 0.00013 0.00000 0.07119 0.06743 5.10924 R15 2.09903 -0.00018 0.00000 -0.00084 -0.00084 2.09819 R16 2.08380 0.00150 0.00000 -0.00199 0.00039 2.08420 R17 5.29676 0.00105 0.00000 -0.09268 -0.09212 5.20464 R18 2.63576 -0.00025 0.00000 0.03342 0.02935 2.66511 R19 2.02806 -0.00106 0.00000 0.00241 0.00241 2.03047 R20 2.67610 -0.00359 0.00000 0.00087 0.00004 2.67614 R21 2.07332 -0.00006 0.00000 0.00187 0.00187 2.07519 R22 2.07565 0.00012 0.00000 -0.00181 -0.00181 2.07384 R23 2.75763 -0.00217 0.00000 -0.00687 -0.00533 2.75231 R24 2.72802 0.00456 0.00000 0.01083 0.01187 2.73989 R25 2.02659 0.00133 0.00000 0.00145 0.00145 2.02804 R26 2.66016 0.00397 0.00000 -0.00724 -0.00746 2.65270 A1 2.05575 0.00113 0.00000 0.00785 0.00691 2.06266 A2 2.11254 -0.00050 0.00000 -0.00219 -0.00162 2.11092 A3 2.09817 -0.00057 0.00000 -0.00448 -0.00418 2.09399 A4 2.10022 0.00015 0.00000 -0.00663 -0.00675 2.09347 A5 2.10427 -0.00016 0.00000 0.00383 0.00496 2.10923 A6 1.69989 0.00031 0.00000 -0.00670 -0.00569 1.69420 A7 2.01049 -0.00011 0.00000 -0.00025 -0.00094 2.00954 A8 1.70980 -0.00055 0.00000 0.01360 0.01530 1.72510 A9 1.64717 0.00054 0.00000 0.00161 -0.00202 1.64515 A10 2.10444 -0.00048 0.00000 -0.00756 -0.00773 2.09671 A11 2.08482 0.00031 0.00000 0.01238 0.01288 2.09771 A12 2.01716 0.00055 0.00000 0.00100 0.00068 2.01784 A13 2.06837 -0.00140 0.00000 -0.01197 -0.01209 2.05628 A14 2.09110 0.00077 0.00000 0.00628 0.00633 2.09744 A15 2.10944 0.00066 0.00000 0.00456 0.00450 2.11394 A16 1.88678 0.00017 0.00000 -0.00673 -0.00622 1.88056 A17 1.93827 -0.00024 0.00000 -0.00248 -0.00129 1.93698 A18 1.97716 -0.00053 0.00000 -0.00217 -0.00483 1.97234 A19 1.83112 0.00014 0.00000 0.01956 0.01860 1.84972 A20 1.91099 -0.00041 0.00000 -0.00125 0.00018 1.91117 A21 1.91347 0.00090 0.00000 -0.00525 -0.00473 1.90874 A22 1.39833 0.00108 0.00000 -0.01856 -0.02102 1.37731 A23 1.95534 0.00139 0.00000 0.00893 0.00750 1.96284 A24 1.87422 -0.00072 0.00000 -0.00147 -0.00125 1.87297 A25 1.93188 0.00037 0.00000 0.01303 0.01216 1.94404 A26 1.90777 -0.00022 0.00000 0.00468 0.00496 1.91273 A27 1.93428 -0.00089 0.00000 -0.02547 -0.02403 1.91025 A28 1.85655 0.00000 0.00000 0.00063 0.00100 1.85755 A29 1.31817 0.00111 0.00000 0.02331 0.01913 1.33730 A30 1.83190 -0.00108 0.00000 -0.09897 -0.10357 1.72832 A31 0.87623 0.00121 0.00000 0.06819 0.07115 0.94737 A32 2.45614 -0.00016 0.00000 0.11079 0.11518 2.57132 A33 2.31240 0.00012 0.00000 -0.01971 -0.01892 2.29348 A34 1.90751 0.00086 0.00000 -0.01120 -0.01026 1.89726 A35 1.96237 -0.00086 0.00000 0.01212 0.00885 1.97123 A36 2.02594 0.00017 0.00000 0.00540 0.00540 2.03134 A37 1.88542 0.00035 0.00000 -0.00516 -0.00407 1.88136 A38 1.89394 -0.00027 0.00000 -0.01062 -0.00988 1.88405 A39 1.89233 -0.00046 0.00000 0.00474 0.00360 1.89593 A40 1.90032 0.00068 0.00000 -0.00034 -0.00114 1.89919 A41 1.85898 -0.00054 0.00000 0.00627 0.00637 1.86534 A42 0.91640 -0.00123 0.00000 -0.02497 -0.02196 0.89444 A43 1.88466 -0.00032 0.00000 -0.01630 -0.02025 1.86441 A44 1.53095 -0.00053 0.00000 0.01945 0.01647 1.54742 A45 1.80514 0.00119 0.00000 -0.03182 -0.02418 1.78096 A46 1.63607 0.00046 0.00000 0.09971 0.09644 1.73251 A47 1.05185 -0.00047 0.00000 -0.08985 -0.08647 0.96538 A48 2.65151 -0.00011 0.00000 -0.10415 -0.10077 2.55074 A49 2.31047 -0.00015 0.00000 -0.01977 -0.01769 2.29278 A50 1.90491 -0.00037 0.00000 0.00677 0.00721 1.91212 A51 1.92421 0.00052 0.00000 0.02784 0.02537 1.94957 A52 1.86938 -0.00029 0.00000 0.00366 0.00136 1.87074 A53 1.86486 0.00044 0.00000 0.01157 0.00805 1.87291 D1 2.94485 0.00066 0.00000 0.00802 0.00803 2.95289 D2 -0.60367 0.00029 0.00000 -0.00074 0.00011 -0.60356 D3 1.13392 0.00108 0.00000 -0.00211 -0.00470 1.12921 D4 -0.00157 0.00034 0.00000 0.00169 0.00189 0.00032 D5 2.73309 -0.00004 0.00000 -0.00706 -0.00603 2.72705 D6 -1.81251 0.00075 0.00000 -0.00843 -0.01084 -1.82335 D7 0.03510 0.00005 0.00000 -0.02846 -0.02924 0.00586 D8 -2.92740 -0.00016 0.00000 -0.02185 -0.02202 -2.94942 D9 2.98320 0.00037 0.00000 -0.02194 -0.02288 2.96032 D10 0.02070 0.00017 0.00000 -0.01533 -0.01566 0.00504 D11 -1.63027 0.00035 0.00000 0.06755 0.06705 -1.56322 D12 2.65305 0.00021 0.00000 0.04930 0.04904 2.70208 D13 0.49074 -0.00039 0.00000 0.05981 0.05986 0.55060 D14 1.12421 0.00005 0.00000 0.05773 0.05811 1.18231 D15 -0.87566 -0.00009 0.00000 0.03948 0.04009 -0.83557 D16 -3.03797 -0.00069 0.00000 0.04999 0.05091 -2.98706 D17 2.88572 -0.00032 0.00000 0.07369 0.07406 2.95978 D18 0.88585 -0.00045 0.00000 0.05545 0.05604 0.94190 D19 -1.27646 -0.00106 0.00000 0.06596 0.06686 -1.20959 D20 -2.51089 -0.00014 0.00000 -0.02305 -0.02354 -2.53443 D21 -1.10340 0.00018 0.00000 0.11275 0.11277 -0.99063 D22 2.83878 0.00066 0.00000 0.13033 0.13037 2.96915 D23 0.91405 0.00019 0.00000 0.09847 0.10183 1.01588 D24 1.64007 -0.00024 0.00000 -0.01780 -0.01879 1.62129 D25 3.04757 0.00008 0.00000 0.11800 0.11752 -3.11810 D26 0.70656 0.00055 0.00000 0.13558 0.13513 0.84169 D27 -1.21817 0.00008 0.00000 0.10372 0.10658 -1.11159 D28 -0.38829 -0.00015 0.00000 -0.01995 -0.01982 -0.40811 D29 1.01920 0.00018 0.00000 0.11584 0.11649 1.13569 D30 -1.32180 0.00065 0.00000 0.13343 0.13409 -1.18771 D31 3.03665 0.00018 0.00000 0.10157 0.10555 -3.14098 D32 -2.94814 -0.00002 0.00000 0.00191 0.00239 -2.94574 D33 0.01241 0.00020 0.00000 -0.00461 -0.00473 0.00768 D34 0.62233 -0.00114 0.00000 -0.01383 -0.01360 0.60873 D35 -2.70031 -0.00092 0.00000 -0.02035 -0.02073 -2.72103 D36 -0.67380 0.00052 0.00000 0.07014 0.07076 -0.60304 D37 1.42112 0.00061 0.00000 0.08027 0.08058 1.50170 D38 -2.84237 0.00040 0.00000 0.08708 0.08755 -2.75483 D39 2.87595 -0.00030 0.00000 0.05739 0.05765 2.93359 D40 -1.31231 -0.00021 0.00000 0.06752 0.06746 -1.24485 D41 0.70737 -0.00043 0.00000 0.07433 0.07443 0.78180 D42 -0.67635 -0.00026 0.00000 -0.03847 -0.03930 -0.71565 D43 -2.71071 -0.00042 0.00000 -0.04035 -0.04186 -2.75257 D44 1.52183 -0.00045 0.00000 -0.04691 -0.04986 1.47197 D45 0.12465 -0.00059 0.00000 -0.09006 -0.09030 0.03435 D46 -1.95058 -0.00041 0.00000 -0.09686 -0.09677 -2.04735 D47 2.29189 0.00025 0.00000 -0.08553 -0.08698 2.20491 D48 2.23202 -0.00102 0.00000 -0.10099 -0.10129 2.13073 D49 0.15678 -0.00084 0.00000 -0.10779 -0.10776 0.04903 D50 -1.88394 -0.00018 0.00000 -0.09646 -0.09796 -1.98190 D51 -2.05115 -0.00058 0.00000 -0.08118 -0.08153 -2.13268 D52 2.15681 -0.00040 0.00000 -0.08798 -0.08800 2.06881 D53 0.11609 0.00025 0.00000 -0.07665 -0.07821 0.03788 D54 0.55160 -0.00050 0.00000 0.02547 0.02518 0.57678 D55 -1.36590 0.00002 0.00000 0.12009 0.12429 -1.24161 D56 2.51257 0.00032 0.00000 0.17491 0.18079 2.69336 D57 1.16753 -0.00005 0.00000 0.18806 0.18148 1.34901 D58 0.77042 0.00117 0.00000 -0.06619 -0.06606 0.70436 D59 -1.41013 -0.00025 0.00000 -0.06872 -0.06700 -1.47714 D60 2.80109 0.00050 0.00000 -0.06088 -0.06065 2.74044 D61 1.11695 -0.00027 0.00000 0.15666 0.15381 1.27077 D62 -2.83754 0.00035 0.00000 0.18951 0.18632 -2.65122 D63 -1.50300 0.00062 0.00000 0.18510 0.18860 -1.31439 D64 -0.78048 0.00109 0.00000 -0.14055 -0.13617 -0.91665 D65 0.12146 0.00000 0.00000 -0.12824 -0.12749 -0.00604 D66 1.03215 -0.00010 0.00000 -0.13974 -0.14211 0.89004 D67 -2.73146 0.00005 0.00000 -0.09856 -0.10151 -2.83297 D68 -1.63882 0.00047 0.00000 -0.14941 -0.14357 -1.78239 D69 -0.73688 -0.00062 0.00000 -0.13710 -0.13489 -0.87178 D70 0.17381 -0.00072 0.00000 -0.14860 -0.14951 0.02430 D71 2.69338 -0.00057 0.00000 -0.10742 -0.10891 2.58447 D72 2.02035 0.00036 0.00000 -0.10867 -0.10118 1.91917 D73 2.92229 -0.00073 0.00000 -0.09635 -0.09251 2.82978 D74 -2.45021 -0.00083 0.00000 -0.10786 -0.10712 -2.55733 D75 0.06937 -0.00068 0.00000 -0.06668 -0.06652 0.00284 D76 2.44600 -0.00055 0.00000 0.04954 0.04500 2.49100 D77 -0.16034 0.00073 0.00000 0.09225 0.09296 -0.06738 D78 -2.89617 0.00044 0.00000 0.13290 0.13458 -2.76159 D79 -2.17738 0.00053 0.00000 0.05334 0.05362 -2.12376 D80 1.89692 0.00038 0.00000 0.04694 0.04725 1.94417 D81 -0.14567 0.00011 0.00000 0.04167 0.04338 -0.10229 D82 2.21201 -0.00035 0.00000 -0.08748 -0.08831 2.12369 D83 -1.85127 0.00015 0.00000 -0.08819 -0.08902 -1.94029 D84 0.18599 -0.00034 0.00000 -0.07947 -0.08197 0.10402 D85 -1.95363 0.00054 0.00000 0.04564 0.04495 -1.90868 D86 -2.44434 0.00055 0.00000 -0.06279 -0.05436 -2.49870 D87 0.04935 0.00060 0.00000 0.01426 0.01319 0.06254 D88 2.71433 0.00054 0.00000 0.02930 0.03016 2.74449 Item Value Threshold Converged? Maximum Force 0.004564 0.000450 NO RMS Force 0.001004 0.000300 NO Maximum Displacement 0.408477 0.001800 NO RMS Displacement 0.080771 0.001200 NO Predicted change in Energy=-1.534627D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.626024 -1.335668 -1.656208 2 6 0 -2.238569 -1.334923 -1.677326 3 6 0 -3.513946 1.045669 -1.457080 4 6 0 -4.289721 -0.100024 -1.538123 5 1 0 -4.182515 -2.262592 -1.552983 6 1 0 -1.692751 -2.273880 -1.589893 7 1 0 -3.969771 1.996620 -1.183263 8 1 0 -5.357305 -0.070446 -1.339163 9 6 0 -1.480490 -0.215768 -2.324194 10 1 0 -1.329900 -0.481558 -3.391622 11 1 0 -0.466353 -0.119149 -1.887806 12 6 0 -2.209879 1.140968 -2.229015 13 1 0 -2.455542 1.503961 -3.249152 14 1 0 -1.533838 1.891027 -1.785406 15 6 0 -2.626325 0.639440 0.411295 16 6 0 -3.815253 -0.923690 1.624794 17 6 0 -1.942727 -0.591273 0.327456 18 1 0 -2.271484 1.653115 0.378820 19 1 0 -3.774059 -0.984033 2.720504 20 1 0 -4.689474 -1.380442 1.143687 21 1 0 -0.898102 -0.817153 0.230085 22 8 0 -2.612323 -1.554193 1.098774 23 8 0 -3.754308 0.476073 1.251804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387616 0.000000 3 C 2.392275 2.709669 0.000000 4 C 1.407570 2.398244 1.386004 0.000000 5 H 1.086059 2.157535 3.376503 2.165274 0.000000 6 H 2.149927 1.089589 3.788641 3.387120 2.490064 7 H 3.383192 3.786864 1.089523 2.150398 4.280518 8 H 2.167634 3.382272 2.158145 1.086368 2.496267 9 C 2.510717 1.498543 2.545202 2.919432 3.476377 10 H 3.002225 2.119605 3.293165 3.513057 3.832765 11 H 3.393682 2.159434 3.290919 3.839373 4.303058 12 C 2.909864 2.536774 1.518406 2.518558 3.991558 13 H 3.459912 3.252226 2.131144 2.977348 4.477314 14 H 3.847791 3.303797 2.177901 3.408859 4.931740 15 C 3.029030 2.900138 2.108013 2.667194 3.834306 16 C 3.312176 3.682260 3.669756 3.302665 3.467825 17 C 2.706018 2.158631 2.886672 3.038106 3.368383 18 H 3.861210 3.627284 2.298528 3.289597 4.766200 19 H 4.393309 4.671376 4.651834 4.379873 4.479312 20 H 2.995387 3.737261 3.745914 2.998563 2.882226 21 H 3.356861 2.388127 3.627570 3.891518 4.006993 22 O 2.943683 2.809716 3.755609 3.446955 3.162143 23 O 3.428614 3.762575 2.778537 2.898663 3.943409 6 7 8 9 10 6 H 0.000000 7 H 4.856681 0.000000 8 H 4.283333 2.494458 0.000000 9 C 2.195468 3.520356 4.002636 0.000000 10 H 2.567160 4.241125 4.538898 1.110281 0.000000 11 H 2.497132 4.152926 4.921868 1.108261 1.771586 12 C 3.512420 2.218774 3.487929 1.543309 2.181424 13 H 4.196079 2.608352 3.814058 2.182600 2.286843 14 H 4.172521 2.511473 4.320348 2.175253 2.872400 15 C 3.655646 2.487851 3.320587 3.086620 4.171275 16 C 4.081941 4.054291 3.448332 4.641851 5.615772 17 C 2.563178 3.617785 3.835129 2.717704 3.770827 18 H 4.430808 2.332869 3.929939 3.380042 4.433920 19 H 4.957325 4.915486 4.452213 5.594611 6.601855 20 H 4.153438 4.163799 2.885591 4.866236 5.715223 21 H 2.462893 4.398866 4.785874 2.687970 3.662764 22 O 2.931296 4.433806 3.959794 3.845665 4.791536 23 O 4.459541 2.878896 3.095382 4.293793 5.325056 11 12 13 14 15 11 H 0.000000 12 C 2.178119 0.000000 13 H 2.905963 1.110313 0.000000 14 H 2.278336 1.102909 1.772544 0.000000 15 C 3.244503 2.719595 3.765029 2.754178 0.000000 16 C 4.919428 4.657455 5.612277 4.975636 2.308572 17 C 2.703695 3.099608 4.176734 3.285298 1.410315 18 H 3.396618 2.658363 3.635699 2.298826 1.074479 19 H 5.738071 5.608924 6.600409 5.795497 3.047196 20 H 5.349352 4.886822 5.710278 5.407415 2.978743 21 H 2.271360 3.406196 4.462990 3.435200 2.267433 22 O 3.947683 4.301167 5.318021 4.620732 2.298880 23 O 4.584985 3.865676 4.796035 4.019605 1.416153 16 17 18 19 20 16 C 0.000000 17 C 2.302160 0.000000 18 H 3.252014 2.268920 0.000000 19 H 1.098143 3.038868 3.833506 0.000000 20 H 1.097429 2.972144 3.954007 1.865871 0.000000 21 H 3.235171 1.073193 2.830287 3.808039 3.940364 22 O 1.456458 1.403748 3.304744 2.074782 2.084889 23 O 1.449887 2.296839 2.084777 2.071082 2.081556 21 22 23 21 H 0.000000 22 O 2.058252 0.000000 23 O 3.297613 2.334422 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 -0.604623 -0.667991 1.470263 2 6 0 -1.006822 -1.347296 0.329097 3 6 0 -0.983389 1.361431 0.261559 4 6 0 -0.588468 0.739053 1.435309 5 1 0 -0.146934 -1.195436 2.302036 6 1 0 -0.864920 -2.425357 0.259438 7 1 0 -0.815092 2.429214 0.125269 8 1 0 -0.114963 1.299761 2.236305 9 6 0 -2.071345 -0.786307 -0.564050 10 1 0 -3.051031 -1.160017 -0.198975 11 1 0 -1.964520 -1.170115 -1.598227 12 6 0 -2.085656 0.756720 -0.589846 13 1 0 -3.052961 1.126807 -0.189658 14 1 0 -2.025460 1.107127 -1.633876 15 6 0 0.609637 0.694481 -0.947229 16 6 0 2.422104 -0.005419 0.299610 17 6 0 0.618903 -0.715797 -0.942875 18 1 0 0.254189 1.400576 -1.674959 19 1 0 3.448520 -0.007369 -0.090754 20 1 0 2.315687 -0.006186 1.391867 21 1 0 0.290708 -1.429475 -1.674104 22 8 0 1.740342 -1.176134 -0.235082 23 8 0 1.742751 1.158287 -0.235592 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9571331 1.0832556 0.9940277 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.2854543387 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex2\exo\endo ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999108 0.041768 -0.004670 -0.004129 Ang= 4.84 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.542966460154E-02 A.U. after 17 cycles NFock= 16 Conv=0.24D-08 -V/T= 0.9999 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 -0.002097531 0.000161677 -0.000235650 2 6 -0.001309973 -0.004829121 0.004956606 3 6 0.005611671 0.003553879 0.001499556 4 6 -0.001650936 -0.004168047 -0.002159082 5 1 0.000175841 -0.000189681 -0.000027383 6 1 -0.000158039 -0.000520539 0.000703086 7 1 -0.000343472 0.000497918 -0.001730372 8 1 0.000206973 0.000145542 -0.000105955 9 6 0.002961027 0.005456537 -0.002432197 10 1 0.000573130 0.000541801 -0.000598886 11 1 0.000336619 -0.000978389 -0.001471172 12 6 -0.005006192 -0.002197445 0.001158515 13 1 0.000664626 0.000248870 0.000166402 14 1 -0.000640232 0.002069227 -0.000154124 15 6 0.002458203 -0.007788554 -0.001091340 16 6 0.000655492 -0.001411944 0.000208362 17 6 -0.002751318 0.008302755 -0.002064911 18 1 -0.000047200 -0.000961543 0.003751481 19 1 -0.000361357 -0.000236572 -0.000092062 20 1 0.000208984 0.000006426 -0.000291122 21 1 -0.000271709 0.000054187 -0.000552875 22 8 -0.002583144 -0.000142378 0.002129381 23 8 0.003368533 0.002385395 -0.001566256 ------------------------------------------------------------------- Cartesian Forces: Max 0.008302755 RMS 0.002444206 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006387281 RMS 0.001084415 Search for a saddle point. Step number 19 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 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.25779 -0.00173 0.00110 0.00465 0.00710 Eigenvalues --- 0.00912 0.01021 0.01216 0.01430 0.01449 Eigenvalues --- 0.01710 0.01738 0.01901 0.02072 0.02198 Eigenvalues --- 0.02284 0.02461 0.02622 0.02906 0.03026 Eigenvalues --- 0.03468 0.03671 0.04045 0.04246 0.04790 Eigenvalues --- 0.05091 0.05529 0.05674 0.05955 0.06151 Eigenvalues --- 0.06389 0.07515 0.07819 0.08615 0.08853 Eigenvalues --- 0.09747 0.10339 0.10549 0.13398 0.14017 Eigenvalues --- 0.14428 0.18283 0.18514 0.19699 0.20123 Eigenvalues --- 0.22271 0.22680 0.23066 0.23614 0.24856 Eigenvalues --- 0.26305 0.26691 0.26993 0.27663 0.28085 Eigenvalues --- 0.28418 0.28762 0.32032 0.35600 0.44219 Eigenvalues --- 0.49275 0.54889 0.66245 Eigenvectors required to have negative eigenvalues: R6 R18 R7 D58 R2 1 -0.54088 0.24789 0.22430 -0.17382 -0.16557 A25 A29 R1 A6 D60 1 -0.15928 -0.15638 0.15632 -0.15452 -0.14192 RFO step: Lambda0=3.435864861D-05 Lambda=-3.46247637D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.808 Iteration 1 RMS(Cart)= 0.05765586 RMS(Int)= 0.00255113 Iteration 2 RMS(Cart)= 0.00289977 RMS(Int)= 0.00093299 Iteration 3 RMS(Cart)= 0.00000560 RMS(Int)= 0.00093298 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00093298 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62221 0.00113 0.00000 0.00968 0.00957 2.63179 R2 2.65992 -0.00085 0.00000 -0.00667 -0.00570 2.65423 R3 2.05235 0.00007 0.00000 -0.00073 -0.00073 2.05162 R4 2.05902 0.00043 0.00000 0.00039 0.00039 2.05941 R5 2.83184 0.00562 0.00000 0.04489 0.04346 2.87529 R6 4.07922 -0.00049 0.00000 -0.11231 -0.11234 3.96688 R7 2.61917 0.00426 0.00000 0.01249 0.01349 2.63266 R8 2.05890 0.00014 0.00000 -0.00017 -0.00017 2.05874 R9 2.86937 -0.00335 0.00000 -0.02593 -0.02552 2.84385 R10 2.05294 -0.00022 0.00000 -0.00064 -0.00064 2.05230 R11 2.09813 0.00052 0.00000 0.00127 0.00127 2.09940 R12 2.09431 -0.00069 0.00000 0.00224 0.00438 2.09869 R13 2.91643 0.00002 0.00000 0.00777 0.00719 2.92362 R14 5.10924 0.00081 0.00000 0.10495 0.10571 5.21495 R15 2.09819 -0.00022 0.00000 0.00057 0.00057 2.09876 R16 2.08420 0.00126 0.00000 0.01310 0.01270 2.09690 R17 5.20464 0.00097 0.00000 -0.07140 -0.07275 5.13189 R18 2.66511 -0.00639 0.00000 -0.06003 -0.06061 2.60450 R19 2.03047 -0.00104 0.00000 0.00219 0.00219 2.03266 R20 2.67614 -0.00282 0.00000 0.00036 0.00056 2.67670 R21 2.07519 -0.00009 0.00000 -0.00131 -0.00131 2.07387 R22 2.07384 -0.00004 0.00000 0.00099 0.00099 2.07483 R23 2.75231 -0.00218 0.00000 0.00013 0.00023 2.75254 R24 2.73989 0.00020 0.00000 0.00555 0.00586 2.74575 R25 2.02804 -0.00023 0.00000 0.00298 0.00298 2.03102 R26 2.65270 0.00254 0.00000 0.03465 0.03425 2.68695 A1 2.06266 -0.00044 0.00000 -0.00691 -0.00851 2.05415 A2 2.11092 0.00000 0.00000 -0.00233 -0.00158 2.10934 A3 2.09399 0.00048 0.00000 0.01038 0.01119 2.10518 A4 2.09347 -0.00023 0.00000 -0.00419 -0.00332 2.09015 A5 2.10923 -0.00041 0.00000 -0.03180 -0.03268 2.07655 A6 1.69420 0.00133 0.00000 0.05118 0.05161 1.74580 A7 2.00954 0.00051 0.00000 0.02277 0.02223 2.03178 A8 1.72510 -0.00018 0.00000 -0.03056 -0.03016 1.69494 A9 1.64515 -0.00090 0.00000 0.01006 0.01015 1.65530 A10 2.09671 0.00049 0.00000 -0.00856 -0.00836 2.08835 A11 2.09771 0.00004 0.00000 0.00000 -0.00079 2.09692 A12 2.01784 -0.00087 0.00000 -0.00743 -0.00767 2.01017 A13 2.05628 0.00022 0.00000 0.00600 0.00550 2.06178 A14 2.09744 -0.00001 0.00000 0.00157 0.00175 2.09919 A15 2.11394 -0.00028 0.00000 -0.00858 -0.00831 2.10563 A16 1.88056 0.00084 0.00000 0.00124 0.00213 1.88270 A17 1.93698 -0.00051 0.00000 -0.00652 -0.00695 1.93003 A18 1.97234 -0.00105 0.00000 -0.01160 -0.01376 1.95858 A19 1.84972 -0.00067 0.00000 -0.01747 -0.01773 1.83199 A20 1.91117 0.00020 0.00000 -0.00349 -0.00365 1.90753 A21 1.90874 0.00121 0.00000 0.03662 0.03870 1.94744 A22 1.37731 0.00020 0.00000 -0.06871 -0.06860 1.30871 A23 1.96284 0.00117 0.00000 0.00850 0.00630 1.96914 A24 1.87297 -0.00045 0.00000 0.00625 0.00689 1.87985 A25 1.94404 0.00015 0.00000 -0.00656 -0.00498 1.93906 A26 1.91273 -0.00003 0.00000 -0.00961 -0.00907 1.90367 A27 1.91025 -0.00107 0.00000 0.01650 0.01645 1.92669 A28 1.85755 0.00021 0.00000 -0.01708 -0.01761 1.83994 A29 1.33730 0.00066 0.00000 0.03543 0.03576 1.37306 A30 1.72832 0.00070 0.00000 -0.05293 -0.05403 1.67429 A31 0.94737 0.00080 0.00000 0.09115 0.09164 1.03901 A32 2.57132 -0.00202 0.00000 0.01941 0.02114 2.59246 A33 2.29348 0.00033 0.00000 0.02200 0.02331 2.31679 A34 1.89726 0.00114 0.00000 0.02144 0.02067 1.91793 A35 1.97123 -0.00162 0.00000 -0.05844 -0.05889 1.91234 A36 2.03134 -0.00007 0.00000 -0.00440 -0.00439 2.02695 A37 1.88136 0.00039 0.00000 0.00530 0.00553 1.88689 A38 1.88405 0.00041 0.00000 0.01137 0.01177 1.89582 A39 1.89593 0.00026 0.00000 0.00168 0.00155 1.89748 A40 1.89919 0.00048 0.00000 -0.00717 -0.00744 1.89175 A41 1.86534 -0.00165 0.00000 -0.00711 -0.00741 1.85794 A42 0.89444 0.00083 0.00000 -0.00232 -0.00369 0.89075 A43 1.86441 0.00195 0.00000 0.04937 0.04959 1.91400 A44 1.54742 -0.00063 0.00000 0.00359 0.00180 1.54923 A45 1.78096 -0.00120 0.00000 -0.03916 -0.03777 1.74319 A46 1.73251 0.00060 0.00000 0.08721 0.08766 1.82016 A47 0.96538 -0.00057 0.00000 -0.02786 -0.02747 0.93791 A48 2.55074 -0.00008 0.00000 -0.07264 -0.07317 2.47757 A49 2.29278 -0.00023 0.00000 0.01223 0.01200 2.30478 A50 1.91212 -0.00027 0.00000 -0.00498 -0.00483 1.90728 A51 1.94957 0.00030 0.00000 -0.02094 -0.02174 1.92783 A52 1.87074 -0.00003 0.00000 -0.00722 -0.00894 1.86180 A53 1.87291 0.00076 0.00000 -0.00823 -0.00849 1.86442 D1 2.95289 0.00051 0.00000 -0.01229 -0.01215 2.94074 D2 -0.60356 0.00027 0.00000 -0.04380 -0.04294 -0.64651 D3 1.12921 -0.00005 0.00000 -0.00695 -0.00775 1.12146 D4 0.00032 0.00021 0.00000 -0.02020 -0.02003 -0.01970 D5 2.72705 -0.00003 0.00000 -0.05171 -0.05082 2.67623 D6 -1.82335 -0.00035 0.00000 -0.01487 -0.01563 -1.83898 D7 0.00586 -0.00055 0.00000 -0.02671 -0.02674 -0.02088 D8 -2.94942 -0.00009 0.00000 -0.01984 -0.01964 -2.96906 D9 2.96032 -0.00031 0.00000 -0.02028 -0.02030 2.94001 D10 0.00504 0.00014 0.00000 -0.01341 -0.01321 -0.00816 D11 -1.56322 0.00064 0.00000 0.13332 0.13340 -1.42982 D12 2.70208 0.00124 0.00000 0.15705 0.15705 2.85913 D13 0.55060 0.00081 0.00000 0.12248 0.12173 0.67233 D14 1.18231 0.00026 0.00000 0.09792 0.09841 1.28073 D15 -0.83557 0.00085 0.00000 0.12166 0.12206 -0.71351 D16 -2.98706 0.00043 0.00000 0.08709 0.08674 -2.90032 D17 2.95978 -0.00030 0.00000 0.07270 0.07357 3.03335 D18 0.94190 0.00030 0.00000 0.09644 0.09722 1.03911 D19 -1.20959 -0.00013 0.00000 0.06187 0.06190 -1.14769 D20 -2.53443 0.00069 0.00000 -0.00169 -0.00092 -2.53535 D21 -0.99063 0.00018 0.00000 0.07286 0.07415 -0.91648 D22 2.96915 0.00019 0.00000 0.04592 0.04606 3.01522 D23 1.01588 0.00009 0.00000 0.06895 0.06981 1.08569 D24 1.62129 0.00063 0.00000 -0.00324 -0.00284 1.61844 D25 -3.11810 0.00012 0.00000 0.07132 0.07223 -3.04586 D26 0.84169 0.00013 0.00000 0.04437 0.04414 0.88583 D27 -1.11159 0.00003 0.00000 0.06740 0.06789 -1.04370 D28 -0.40811 0.00032 0.00000 -0.02380 -0.02275 -0.43086 D29 1.13569 -0.00019 0.00000 0.05076 0.05233 1.18802 D30 -1.18771 -0.00018 0.00000 0.02381 0.02424 -1.16347 D31 -3.14098 -0.00028 0.00000 0.04684 0.04798 -3.09300 D32 -2.94574 -0.00003 0.00000 -0.01696 -0.01642 -2.96216 D33 0.00768 -0.00046 0.00000 -0.02274 -0.02241 -0.01473 D34 0.60873 0.00111 0.00000 0.02914 0.02937 0.63810 D35 -2.72103 0.00068 0.00000 0.02335 0.02338 -2.69765 D36 -0.60304 -0.00013 0.00000 0.05415 0.05475 -0.54829 D37 1.50170 0.00024 0.00000 0.05153 0.05194 1.55364 D38 -2.75483 0.00030 0.00000 0.03116 0.03216 -2.72267 D39 2.93359 0.00066 0.00000 0.09861 0.09884 3.03243 D40 -1.24485 0.00103 0.00000 0.09599 0.09603 -1.14882 D41 0.78180 0.00109 0.00000 0.07562 0.07625 0.85806 D42 -0.71565 0.00003 0.00000 -0.03025 -0.02725 -0.74290 D43 -2.75257 -0.00032 0.00000 -0.01836 -0.01637 -2.76893 D44 1.47197 -0.00081 0.00000 -0.02335 -0.02179 1.45019 D45 0.03435 -0.00038 0.00000 -0.11771 -0.11757 -0.08322 D46 -2.04735 -0.00054 0.00000 -0.12453 -0.12411 -2.17146 D47 2.20491 -0.00016 0.00000 -0.10791 -0.10701 2.09790 D48 2.13073 0.00013 0.00000 -0.12616 -0.12624 2.00448 D49 0.04903 -0.00003 0.00000 -0.13299 -0.13279 -0.08376 D50 -1.98190 0.00035 0.00000 -0.11637 -0.11568 -2.09758 D51 -2.13268 0.00012 0.00000 -0.12849 -0.12776 -2.26044 D52 2.06881 -0.00004 0.00000 -0.13531 -0.13431 1.93450 D53 0.03788 0.00034 0.00000 -0.11869 -0.11720 -0.07932 D54 0.57678 0.00104 0.00000 0.05369 0.05467 0.63145 D55 -1.24161 -0.00095 0.00000 0.05889 0.05925 -1.18236 D56 2.69336 -0.00043 0.00000 0.10111 0.10187 2.79523 D57 1.34901 -0.00017 0.00000 0.11522 0.11166 1.46066 D58 0.70436 0.00171 0.00000 0.01171 0.01118 0.71554 D59 -1.47714 0.00089 0.00000 -0.00655 -0.00547 -1.48261 D60 2.74044 0.00137 0.00000 0.00572 0.00666 2.74710 D61 1.27077 -0.00095 0.00000 0.01213 0.01066 1.28143 D62 -2.65122 -0.00152 0.00000 0.04136 0.03942 -2.61180 D63 -1.31439 -0.00135 0.00000 0.05529 0.05475 -1.25965 D64 -0.91665 0.00011 0.00000 -0.06091 -0.06176 -0.97841 D65 -0.00604 0.00108 0.00000 -0.04239 -0.04268 -0.04872 D66 0.89004 0.00099 0.00000 -0.00109 -0.00184 0.88820 D67 -2.83297 0.00068 0.00000 -0.03756 -0.03984 -2.87281 D68 -1.78239 -0.00158 0.00000 -0.12603 -0.12560 -1.90800 D69 -0.87178 -0.00061 0.00000 -0.10751 -0.10652 -0.97830 D70 0.02430 -0.00071 0.00000 -0.06621 -0.06568 -0.04139 D71 2.58447 -0.00102 0.00000 -0.10268 -0.10368 2.48079 D72 1.91917 -0.00080 0.00000 -0.07555 -0.07501 1.84415 D73 2.82978 0.00017 0.00000 -0.05703 -0.05594 2.77384 D74 -2.55733 0.00008 0.00000 -0.01573 -0.01509 -2.57242 D75 0.00284 -0.00024 0.00000 -0.05220 -0.05309 -0.05025 D76 2.49100 0.00012 0.00000 -0.04681 -0.04688 2.44412 D77 -0.06738 -0.00012 0.00000 0.00931 0.01054 -0.05685 D78 -2.76159 0.00001 0.00000 0.02677 0.02641 -2.73518 D79 -2.12376 -0.00027 0.00000 -0.07768 -0.07736 -2.20113 D80 1.94417 -0.00061 0.00000 -0.07682 -0.07660 1.86758 D81 -0.10229 -0.00042 0.00000 -0.06546 -0.06474 -0.16703 D82 2.12369 0.00018 0.00000 0.04231 0.04224 2.16594 D83 -1.94029 0.00069 0.00000 0.03970 0.03969 -1.90061 D84 0.10402 0.00036 0.00000 0.03415 0.03380 0.13783 D85 -1.90868 -0.00098 0.00000 0.03819 0.03755 -1.87113 D86 -2.49870 -0.00042 0.00000 0.00273 0.00639 -2.49230 D87 0.06254 0.00054 0.00000 0.07333 0.07362 0.13616 D88 2.74449 0.00014 0.00000 0.05531 0.05517 2.79966 Item Value Threshold Converged? Maximum Force 0.006387 0.000450 NO RMS Force 0.001084 0.000300 NO Maximum Displacement 0.268834 0.001800 NO RMS Displacement 0.057576 0.001200 NO Predicted change in Energy=-2.570516D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.646977 -1.332511 -1.627892 2 6 0 -2.254551 -1.335419 -1.601402 3 6 0 -3.515156 1.059265 -1.483469 4 6 0 -4.298178 -0.088962 -1.579925 5 1 0 -4.207976 -2.255164 -1.515314 6 1 0 -1.718446 -2.271687 -1.447632 7 1 0 -3.988254 2.018434 -1.276000 8 1 0 -5.373591 -0.039231 -1.436838 9 6 0 -1.500998 -0.236868 -2.336536 10 1 0 -1.445984 -0.520311 -3.409313 11 1 0 -0.444538 -0.193466 -1.996836 12 6 0 -2.197571 1.138404 -2.206263 13 1 0 -2.393079 1.543801 -3.221592 14 1 0 -1.519450 1.870904 -1.721626 15 6 0 -2.620906 0.651792 0.440661 16 6 0 -3.784650 -0.959491 1.606126 17 6 0 -1.923641 -0.529697 0.308542 18 1 0 -2.310915 1.680435 0.493511 19 1 0 -3.791230 -1.060091 2.698933 20 1 0 -4.625176 -1.422636 1.072734 21 1 0 -0.875986 -0.737897 0.189381 22 8 0 -2.541768 -1.531338 1.106264 23 8 0 -3.751640 0.453812 1.270468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392681 0.000000 3 C 2.399755 2.708790 0.000000 4 C 1.404556 2.393852 1.393144 0.000000 5 H 1.085671 2.160836 3.386215 2.169041 0.000000 6 H 2.152622 1.089794 3.784797 3.381835 2.490506 7 H 3.386610 3.789452 1.089436 2.151637 4.285929 8 H 2.165703 3.381656 2.159317 1.086030 2.505030 9 C 2.511541 1.521539 2.542541 2.901474 3.475005 10 H 2.945760 2.141664 3.238118 3.415806 3.771677 11 H 3.418941 2.176367 3.355827 3.877535 4.318093 12 C 2.922449 2.547332 1.504900 2.512225 4.004428 13 H 3.519277 3.306677 2.124830 2.998398 4.542838 14 H 3.846690 3.291707 2.167561 3.403305 4.929014 15 C 3.044534 2.872846 2.160554 2.728502 3.846429 16 C 3.258369 3.573619 3.700486 3.342521 3.406077 17 C 2.713701 2.099184 2.875591 3.065775 3.394389 18 H 3.919599 3.672494 2.396769 3.373295 4.808655 19 H 4.337791 4.574939 4.696847 4.416866 4.400199 20 H 2.873739 3.574699 3.731776 2.987007 2.750482 21 H 3.366666 2.337600 3.604641 3.906783 4.038594 22 O 2.955779 2.729896 3.790175 3.518669 3.189490 23 O 3.406228 3.700035 2.829606 2.952634 3.912464 6 7 8 9 10 6 H 0.000000 7 H 4.856606 0.000000 8 H 4.282997 2.485763 0.000000 9 C 2.231126 3.521018 3.980640 0.000000 10 H 2.643813 4.178443 4.421334 1.110953 0.000000 11 H 2.498693 4.239107 4.963160 1.110580 1.762048 12 C 3.526159 2.201452 3.473607 1.547112 2.182554 13 H 4.261456 2.560311 3.817695 2.179430 2.278768 14 H 4.156408 2.513034 4.310931 2.195714 2.927728 15 C 3.595388 2.585396 3.402909 3.123578 4.192442 16 C 3.913629 4.149234 3.554046 4.613224 5.551294 17 C 2.482092 3.642303 3.897315 2.694590 3.748425 18 H 4.442784 2.461479 4.007929 3.513003 4.563269 19 H 4.791492 5.031523 4.544296 5.592746 6.565227 20 H 3.939824 4.214639 2.961737 4.773852 5.568680 21 H 2.396260 4.408051 4.833340 2.649892 3.650046 22 O 2.783588 4.513134 4.088151 3.822530 4.755350 23 O 4.353193 2.998087 3.194264 4.307309 5.307100 11 12 13 14 15 11 H 0.000000 12 C 2.211529 0.000000 13 H 2.883563 1.110614 0.000000 14 H 2.343672 1.109630 1.766387 0.000000 15 C 3.375268 2.724374 3.776200 2.715682 0.000000 16 C 4.972371 4.631878 5.613359 4.920995 2.304091 17 C 2.759631 3.030156 4.120875 3.169833 1.378241 18 H 3.632726 2.755980 3.718523 2.359984 1.075638 19 H 5.831091 5.606610 6.617227 5.770013 3.065940 20 H 5.330183 4.817054 5.676552 5.319905 2.952941 21 H 2.293925 3.317559 4.375209 3.297246 2.244799 22 O 3.977123 4.268352 5.311208 4.540633 2.283713 23 O 4.693737 3.869297 4.817922 3.992925 1.416451 16 17 18 19 20 16 C 0.000000 17 C 2.309068 0.000000 18 H 3.221648 2.251417 0.000000 19 H 1.097447 3.079476 3.816504 0.000000 20 H 1.097950 2.946119 3.914123 1.863177 0.000000 21 H 3.242930 1.074769 2.828400 3.860092 3.912238 22 O 1.456580 1.421874 3.277842 2.078418 2.086511 23 O 1.452990 2.287831 2.045472 2.081822 2.079235 21 22 23 21 H 0.000000 22 O 2.060353 0.000000 23 O 3.295194 2.330573 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 -0.582218 -0.616858 1.496710 2 6 0 -0.913520 -1.340565 0.353885 3 6 0 -1.040320 1.361871 0.218586 4 6 0 -0.661392 0.783789 1.428167 5 1 0 -0.116937 -1.103362 2.348479 6 1 0 -0.687569 -2.405492 0.303619 7 1 0 -0.948990 2.439098 0.084002 8 1 0 -0.263249 1.394722 2.232968 9 6 0 -2.053174 -0.848222 -0.525812 10 1 0 -3.007035 -1.193961 -0.073231 11 1 0 -2.015476 -1.335895 -1.522879 12 6 0 -2.074359 0.693983 -0.647100 13 1 0 -3.071358 1.069059 -0.332819 14 1 0 -1.965054 0.999902 -1.708111 15 6 0 0.630420 0.686354 -0.973176 16 6 0 2.398773 0.000748 0.335148 17 6 0 0.604344 -0.691304 -0.942696 18 1 0 0.359804 1.405161 -1.726222 19 1 0 3.448888 -0.004325 0.016365 20 1 0 2.222323 0.005125 1.418818 21 1 0 0.272840 -1.421094 -1.658685 22 8 0 1.745309 -1.167019 -0.240117 23 8 0 1.744751 1.163554 -0.240455 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9436717 1.0843503 1.0009062 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.2368804450 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex2\exo\endo ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999869 0.013481 0.003906 -0.008054 Ang= 1.85 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.491855263010E-02 A.U. after 17 cycles NFock= 16 Conv=0.25D-08 -V/T= 0.9999 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 0.000363560 0.001085855 0.000168828 2 6 0.003796676 0.005461474 -0.001207117 3 6 -0.002704262 -0.001763633 0.001214817 4 6 0.001284794 0.001379801 0.002077273 5 1 -0.000128131 0.000233134 0.000141643 6 1 0.000535744 0.000695534 -0.001501777 7 1 0.000474507 -0.000288137 0.001771538 8 1 -0.000080312 -0.000028194 0.000106914 9 6 -0.001366810 -0.003490435 0.002710921 10 1 -0.000585119 -0.000038760 0.000612843 11 1 -0.003279254 0.001611169 -0.000567953 12 6 0.005811551 -0.001800299 -0.000774209 13 1 0.000416042 0.000072944 -0.000337214 14 1 -0.000945437 -0.001267991 -0.000990904 15 6 -0.015627871 0.022291719 0.001047200 16 6 0.001004659 -0.001917838 -0.000917622 17 6 0.008728571 -0.024685066 -0.001008074 18 1 0.000547610 -0.000106498 -0.002822667 19 1 0.000515709 0.000491454 -0.000540912 20 1 -0.000009144 -0.000174232 0.000060646 21 1 0.001185952 0.000725195 0.000729839 22 8 -0.002349000 0.003368670 0.000342176 23 8 0.002409966 -0.001855870 -0.000316190 ------------------------------------------------------------------- Cartesian Forces: Max 0.024685066 RMS 0.004849651 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017646891 RMS 0.001946096 Search for a saddle point. Step number 20 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 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.25753 -0.00297 0.00165 0.00471 0.00714 Eigenvalues --- 0.00911 0.01023 0.01233 0.01435 0.01454 Eigenvalues --- 0.01733 0.01739 0.01907 0.02082 0.02200 Eigenvalues --- 0.02295 0.02459 0.02781 0.02958 0.03061 Eigenvalues --- 0.03547 0.03714 0.04116 0.04448 0.04811 Eigenvalues --- 0.05089 0.05596 0.05708 0.05983 0.06182 Eigenvalues --- 0.06379 0.07501 0.07824 0.08569 0.08813 Eigenvalues --- 0.09796 0.10369 0.10594 0.13384 0.13963 Eigenvalues --- 0.14693 0.18250 0.18440 0.19636 0.20184 Eigenvalues --- 0.22282 0.22682 0.23116 0.23619 0.24859 Eigenvalues --- 0.26321 0.26765 0.27017 0.27659 0.28088 Eigenvalues --- 0.28415 0.28761 0.32122 0.35627 0.44372 Eigenvalues --- 0.49259 0.54867 0.66239 Eigenvectors required to have negative eigenvalues: R6 R18 R7 R2 D58 1 -0.54789 0.23940 0.22055 -0.17038 -0.16664 A25 R1 A29 A6 A32 1 -0.16652 0.15699 -0.15148 -0.14878 0.14231 RFO step: Lambda0=6.796190425D-04 Lambda=-3.99231589D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.875 Iteration 1 RMS(Cart)= 0.04709866 RMS(Int)= 0.00229531 Iteration 2 RMS(Cart)= 0.00242940 RMS(Int)= 0.00090328 Iteration 3 RMS(Cart)= 0.00000530 RMS(Int)= 0.00090327 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00090327 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63179 -0.00050 0.00000 -0.01387 -0.01358 2.61820 R2 2.65423 -0.00063 0.00000 0.01592 0.01676 2.67098 R3 2.05162 -0.00012 0.00000 -0.00110 -0.00110 2.05052 R4 2.05941 -0.00055 0.00000 0.00031 0.00031 2.05972 R5 2.87529 -0.00488 0.00000 -0.03433 -0.03409 2.84120 R6 3.96688 -0.00379 0.00000 0.02548 0.02464 3.99152 R7 2.63266 -0.00224 0.00000 -0.02664 -0.02614 2.60652 R8 2.05874 -0.00012 0.00000 -0.00243 -0.00243 2.05631 R9 2.84385 0.00267 0.00000 0.01563 0.01550 2.85934 R10 2.05230 0.00009 0.00000 0.00277 0.00277 2.05507 R11 2.09940 -0.00061 0.00000 0.00201 0.00201 2.10140 R12 2.09869 -0.00188 0.00000 -0.00196 -0.00159 2.09711 R13 2.92362 -0.00098 0.00000 -0.00315 -0.00249 2.92113 R14 5.21495 -0.00025 0.00000 0.12727 0.12624 5.34119 R15 2.09876 0.00026 0.00000 0.00165 0.00165 2.10041 R16 2.09690 -0.00243 0.00000 -0.00392 -0.00245 2.09445 R17 5.13189 -0.00138 0.00000 -0.13791 -0.13747 4.99442 R18 2.60450 0.01765 0.00000 0.09249 0.09062 2.69512 R19 2.03266 -0.00008 0.00000 -0.00674 -0.00674 2.02592 R20 2.67670 -0.00238 0.00000 -0.04691 -0.04716 2.62955 R21 2.07387 -0.00059 0.00000 -0.00158 -0.00158 2.07230 R22 2.07483 0.00005 0.00000 -0.00023 -0.00023 2.07460 R23 2.75254 -0.00062 0.00000 -0.01257 -0.01224 2.74030 R24 2.74575 0.00224 0.00000 0.01287 0.01325 2.75900 R25 2.03102 0.00093 0.00000 -0.00048 -0.00048 2.03054 R26 2.68695 -0.00262 0.00000 -0.03320 -0.03321 2.65375 A1 2.05415 0.00016 0.00000 -0.00157 -0.00213 2.05202 A2 2.10934 0.00007 0.00000 0.00817 0.00840 2.11774 A3 2.10518 -0.00031 0.00000 -0.00881 -0.00844 2.09674 A4 2.09015 0.00045 0.00000 0.01062 0.01106 2.10121 A5 2.07655 0.00033 0.00000 -0.00322 -0.00378 2.07277 A6 1.74580 -0.00289 0.00000 0.00938 0.00999 1.75579 A7 2.03178 -0.00058 0.00000 -0.00781 -0.00769 2.02408 A8 1.69494 0.00078 0.00000 -0.02154 -0.02170 1.67324 A9 1.65530 0.00172 0.00000 0.01247 0.01202 1.66732 A10 2.08835 -0.00033 0.00000 0.01670 0.01557 2.10392 A11 2.09692 -0.00064 0.00000 0.02774 0.02453 2.12144 A12 2.01017 0.00113 0.00000 -0.00231 -0.00327 2.00691 A13 2.06178 0.00036 0.00000 0.01161 0.01130 2.07308 A14 2.09919 -0.00010 0.00000 -0.01273 -0.01243 2.08676 A15 2.10563 -0.00010 0.00000 0.00143 0.00154 2.10717 A16 1.88270 -0.00069 0.00000 -0.02949 -0.02930 1.85340 A17 1.93003 0.00062 0.00000 0.03214 0.03267 1.96270 A18 1.95858 0.00130 0.00000 0.01126 0.00926 1.96784 A19 1.83199 0.00081 0.00000 0.01999 0.01943 1.85142 A20 1.90753 -0.00056 0.00000 -0.00531 -0.00450 1.90302 A21 1.94744 -0.00152 0.00000 -0.02889 -0.02773 1.91971 A22 1.30871 -0.00090 0.00000 -0.04297 -0.04331 1.26541 A23 1.96914 -0.00082 0.00000 -0.00532 -0.00816 1.96099 A24 1.87985 0.00197 0.00000 0.00900 0.01034 1.89019 A25 1.93906 -0.00227 0.00000 0.02699 0.02661 1.96568 A26 1.90367 -0.00102 0.00000 -0.00566 -0.00565 1.89801 A27 1.92669 0.00309 0.00000 -0.01413 -0.01170 1.91499 A28 1.83994 -0.00099 0.00000 -0.01127 -0.01198 1.82795 A29 1.37306 -0.00181 0.00000 0.06452 0.06388 1.43694 A30 1.67429 -0.00165 0.00000 -0.06143 -0.06116 1.61313 A31 1.03901 -0.00031 0.00000 -0.02194 -0.02231 1.01670 A32 2.59246 0.00497 0.00000 0.08351 0.08222 2.67468 A33 2.31679 -0.00014 0.00000 -0.02450 -0.02609 2.29070 A34 1.91793 -0.00294 0.00000 -0.01537 -0.01401 1.90392 A35 1.91234 0.00271 0.00000 0.05409 0.05386 1.96620 A36 2.02695 0.00032 0.00000 0.00619 0.00616 2.03311 A37 1.88689 -0.00087 0.00000 -0.00621 -0.00623 1.88066 A38 1.89582 -0.00095 0.00000 -0.01203 -0.01199 1.88384 A39 1.89748 -0.00070 0.00000 0.01006 0.01003 1.90751 A40 1.89175 -0.00057 0.00000 -0.00609 -0.00626 1.88549 A41 1.85794 0.00307 0.00000 0.00854 0.00868 1.86662 A42 0.89075 -0.00104 0.00000 -0.01942 -0.01904 0.87172 A43 1.91400 -0.00285 0.00000 -0.00335 -0.00439 1.90960 A44 1.54923 0.00105 0.00000 0.04825 0.04831 1.59754 A45 1.74319 0.00266 0.00000 0.00767 0.00913 1.75232 A46 1.82016 -0.00177 0.00000 0.02179 0.02058 1.84074 A47 0.93791 0.00140 0.00000 0.00961 0.01310 0.95101 A48 2.47757 0.00211 0.00000 -0.01944 -0.01757 2.46000 A49 2.30478 0.00002 0.00000 -0.05038 -0.05048 2.25430 A50 1.90728 -0.00085 0.00000 -0.00524 -0.00578 1.90150 A51 1.92783 0.00080 0.00000 0.02785 0.02717 1.95501 A52 1.86180 0.00026 0.00000 0.00208 0.00197 1.86377 A53 1.86442 0.00055 0.00000 0.00761 0.00671 1.87113 D1 2.94074 -0.00070 0.00000 0.00577 0.00674 2.94747 D2 -0.64651 -0.00033 0.00000 0.00273 0.00370 -0.64281 D3 1.12146 0.00006 0.00000 0.02214 0.02277 1.14423 D4 -0.01970 -0.00019 0.00000 0.02037 0.02067 0.00096 D5 2.67623 0.00018 0.00000 0.01732 0.01764 2.69387 D6 -1.83898 0.00057 0.00000 0.03673 0.03670 -1.80228 D7 -0.02088 0.00109 0.00000 0.00748 0.00726 -0.01362 D8 -2.96906 0.00016 0.00000 0.00545 0.00464 -2.96442 D9 2.94001 0.00062 0.00000 -0.00524 -0.00467 2.93534 D10 -0.00816 -0.00031 0.00000 -0.00727 -0.00729 -0.01546 D11 -1.42982 -0.00093 0.00000 0.08444 0.08437 -1.34545 D12 2.85913 -0.00183 0.00000 0.06029 0.06103 2.92016 D13 0.67233 -0.00128 0.00000 0.06520 0.06514 0.73747 D14 1.28073 -0.00033 0.00000 0.08609 0.08614 1.36687 D15 -0.71351 -0.00123 0.00000 0.06193 0.06280 -0.65071 D16 -2.90032 -0.00068 0.00000 0.06684 0.06691 -2.83340 D17 3.03335 0.00135 0.00000 0.06684 0.06647 3.09982 D18 1.03911 0.00044 0.00000 0.04269 0.04314 1.08225 D19 -1.14769 0.00100 0.00000 0.04760 0.04725 -1.10045 D20 -2.53535 -0.00021 0.00000 -0.00332 -0.00244 -2.53779 D21 -0.91648 -0.00063 0.00000 0.02202 0.02268 -0.89379 D22 3.01522 -0.00023 0.00000 0.05579 0.05665 3.07186 D23 1.08569 -0.00134 0.00000 0.01859 0.01894 1.10463 D24 1.61844 -0.00016 0.00000 -0.01068 -0.01027 1.60817 D25 -3.04586 -0.00058 0.00000 0.01465 0.01485 -3.03102 D26 0.88583 -0.00018 0.00000 0.04842 0.04881 0.93464 D27 -1.04370 -0.00129 0.00000 0.01123 0.01110 -1.03259 D28 -0.43086 -0.00001 0.00000 -0.00156 -0.00105 -0.43191 D29 1.18802 -0.00043 0.00000 0.02377 0.02407 1.21209 D30 -1.16347 -0.00004 0.00000 0.05754 0.05804 -1.10544 D31 -3.09300 -0.00114 0.00000 0.02035 0.02033 -3.07267 D32 -2.96216 -0.00076 0.00000 0.01720 0.01673 -2.94543 D33 -0.01473 0.00018 0.00000 0.01761 0.01779 0.00306 D34 0.63810 -0.00143 0.00000 -0.08596 -0.08766 0.55045 D35 -2.69765 -0.00049 0.00000 -0.08555 -0.08659 -2.78424 D36 -0.54829 -0.00030 0.00000 0.14761 0.14803 -0.40026 D37 1.55364 -0.00074 0.00000 0.14334 0.14287 1.69651 D38 -2.72267 -0.00200 0.00000 0.14938 0.14913 -2.57354 D39 3.03243 -0.00060 0.00000 0.04450 0.04481 3.07724 D40 -1.14882 -0.00105 0.00000 0.04023 0.03965 -1.10917 D41 0.85806 -0.00231 0.00000 0.04627 0.04591 0.90396 D42 -0.74290 0.00051 0.00000 -0.01616 -0.01677 -0.75967 D43 -2.76893 0.00057 0.00000 -0.00806 -0.00950 -2.77843 D44 1.45019 0.00154 0.00000 0.00133 -0.00105 1.44914 D45 -0.08322 0.00137 0.00000 -0.12963 -0.12947 -0.21269 D46 -2.17146 0.00010 0.00000 -0.13371 -0.13346 -2.30492 D47 2.09790 0.00015 0.00000 -0.10898 -0.10959 1.98831 D48 2.00448 0.00096 0.00000 -0.16299 -0.16326 1.84123 D49 -0.08376 -0.00031 0.00000 -0.16706 -0.16725 -0.25101 D50 -2.09758 -0.00026 0.00000 -0.14234 -0.14338 -2.24096 D51 -2.26044 0.00073 0.00000 -0.15850 -0.15815 -2.41859 D52 1.93450 -0.00053 0.00000 -0.16257 -0.16215 1.77235 D53 -0.07932 -0.00049 0.00000 -0.13785 -0.13828 -0.21760 D54 0.63145 -0.00050 0.00000 0.00210 0.00194 0.63339 D55 -1.18236 0.00187 0.00000 0.02439 0.02529 -1.15707 D56 2.79523 0.00094 0.00000 0.10850 0.10715 2.90238 D57 1.46066 -0.00044 0.00000 0.01953 0.02016 1.48083 D58 0.71554 -0.00356 0.00000 -0.01797 -0.02043 0.69512 D59 -1.48261 -0.00312 0.00000 -0.02044 -0.02060 -1.50321 D60 2.74710 -0.00293 0.00000 -0.00025 -0.00168 2.74542 D61 1.28143 -0.00013 0.00000 0.05894 0.05763 1.33906 D62 -2.61180 0.00108 0.00000 0.08478 0.08623 -2.52557 D63 -1.25965 0.00153 0.00000 0.08057 0.08184 -1.17781 D64 -0.97841 -0.00038 0.00000 -0.04146 -0.04016 -1.01858 D65 -0.04872 -0.00208 0.00000 -0.05670 -0.05567 -0.10439 D66 0.88820 -0.00180 0.00000 -0.00554 -0.00647 0.88173 D67 -2.87281 -0.00167 0.00000 -0.04621 -0.04584 -2.91865 D68 -1.90800 0.00179 0.00000 0.04320 0.04384 -1.86415 D69 -0.97830 0.00008 0.00000 0.02796 0.02834 -0.94996 D70 -0.04139 0.00036 0.00000 0.07913 0.07754 0.03615 D71 2.48079 0.00050 0.00000 0.03845 0.03816 2.51896 D72 1.84415 0.00185 0.00000 -0.00498 -0.00346 1.84070 D73 2.77384 0.00015 0.00000 -0.02022 -0.01896 2.75489 D74 -2.57242 0.00043 0.00000 0.03095 0.03024 -2.54218 D75 -0.05025 0.00056 0.00000 -0.00973 -0.00913 -0.05938 D76 2.44412 -0.00127 0.00000 -0.02245 -0.02470 2.41942 D77 -0.05685 -0.00012 0.00000 0.00171 0.00131 -0.05554 D78 -2.73518 0.00047 0.00000 -0.01177 -0.01189 -2.74707 D79 -2.20113 0.00020 0.00000 -0.00116 -0.00109 -2.20221 D80 1.86758 0.00085 0.00000 -0.01140 -0.01126 1.85631 D81 -0.16703 0.00024 0.00000 -0.01382 -0.01367 -0.18070 D82 2.16594 0.00010 0.00000 -0.00077 -0.00075 2.16518 D83 -1.90061 -0.00053 0.00000 -0.00519 -0.00513 -1.90574 D84 0.13783 -0.00002 0.00000 0.00796 0.00796 0.14579 D85 -1.87113 0.00149 0.00000 0.01583 0.01592 -1.85521 D86 -2.49230 0.00172 0.00000 0.01468 0.01425 -2.47805 D87 0.13616 -0.00076 0.00000 0.01381 0.01318 0.14934 D88 2.79966 -0.00081 0.00000 -0.04468 -0.04621 2.75346 Item Value Threshold Converged? Maximum Force 0.017647 0.000450 NO RMS Force 0.001946 0.000300 NO Maximum Displacement 0.248187 0.001800 NO RMS Displacement 0.047238 0.001200 NO Predicted change in Energy=-2.546762D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.652601 -1.335025 -1.636894 2 6 0 -2.267495 -1.335357 -1.604186 3 6 0 -3.544040 1.064643 -1.551832 4 6 0 -4.307153 -0.082440 -1.617892 5 1 0 -4.220648 -2.248697 -1.495675 6 1 0 -1.720154 -2.262664 -1.435287 7 1 0 -4.009564 2.027880 -1.352996 8 1 0 -5.384522 -0.042156 -1.475407 9 6 0 -1.526061 -0.259239 -2.347664 10 1 0 -1.560754 -0.544307 -3.421960 11 1 0 -0.451118 -0.219193 -2.074865 12 6 0 -2.167339 1.136688 -2.175509 13 1 0 -2.261743 1.612260 -3.175671 14 1 0 -1.478432 1.797924 -1.612857 15 6 0 -2.668533 0.678786 0.464713 16 6 0 -3.755519 -0.982026 1.618006 17 6 0 -1.924043 -0.528732 0.317501 18 1 0 -2.356492 1.704348 0.478310 19 1 0 -3.747689 -1.076692 2.710496 20 1 0 -4.593715 -1.456709 1.091384 21 1 0 -0.862863 -0.663553 0.216013 22 8 0 -2.506934 -1.524295 1.118223 23 8 0 -3.763248 0.440637 1.290030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385492 0.000000 3 C 2.403627 2.718880 0.000000 4 C 1.413424 2.393782 1.379313 0.000000 5 H 1.085088 2.158882 3.382184 2.171425 0.000000 6 H 2.153024 1.089958 3.796198 3.388109 2.501261 7 H 3.393693 3.795954 1.088152 2.147599 4.284160 8 H 2.167288 3.377101 2.149004 1.087496 2.494762 9 C 2.486903 1.503501 2.541310 2.880677 3.456100 10 H 2.861385 2.104649 3.165364 3.318236 3.700075 11 H 3.418537 2.183251 3.389390 3.885426 4.320150 12 C 2.933509 2.539182 1.513100 2.525078 4.017348 13 H 3.603999 3.340366 2.140333 3.079348 4.643994 14 H 3.813523 3.231121 2.192753 3.396684 4.889644 15 C 3.072552 2.915124 2.232006 2.757134 3.849979 16 C 3.275603 3.566732 3.779081 3.403615 3.393495 17 C 2.730875 2.112222 2.942386 3.102279 3.394154 18 H 3.923235 3.685717 2.437410 3.375167 4.795650 19 H 4.356097 4.568847 4.774330 4.476213 4.391943 20 H 2.888599 3.562601 3.800740 3.051379 2.731172 21 H 3.415667 2.395295 3.647006 3.945129 4.088677 22 O 2.989824 2.739442 3.861008 3.578556 3.208433 23 O 3.425215 3.710515 2.917810 3.004240 3.898959 6 7 8 9 10 6 H 0.000000 7 H 4.863841 0.000000 8 H 4.284840 2.488080 0.000000 9 C 2.209936 3.519669 3.961778 0.000000 10 H 2.631546 4.110162 4.320003 1.112015 0.000000 11 H 2.489034 4.270009 4.972843 1.109741 1.775290 12 C 3.507634 2.205572 3.497154 1.545797 2.178837 13 H 4.282207 2.559250 3.921701 2.174703 2.280971 14 H 4.071651 2.554807 4.319992 2.184979 2.960689 15 C 3.627885 2.631062 3.414736 3.177200 4.222483 16 C 3.886559 4.236854 3.620250 4.606457 5.514513 17 C 2.473935 3.698138 3.927618 2.708158 3.757098 18 H 4.450164 2.488172 4.004529 3.539975 4.571844 19 H 4.764970 5.120441 4.612079 5.584698 6.532468 20 H 3.910368 4.296347 3.035581 4.761459 5.513766 21 H 2.453344 4.428017 4.867488 2.678758 3.706228 22 O 2.772116 4.580695 4.147791 3.817703 4.740137 23 O 4.348496 3.092830 3.241799 4.327546 5.293765 11 12 13 14 15 11 H 0.000000 12 C 2.189510 0.000000 13 H 2.800778 1.111487 0.000000 14 H 2.310322 1.108333 1.757963 0.000000 15 C 3.488947 2.726104 3.780112 2.642936 0.000000 16 C 5.013809 4.626232 5.651639 4.832363 2.295631 17 C 2.826435 3.007975 4.110977 3.055843 1.426196 18 H 3.721446 2.720436 3.656369 2.269962 1.072069 19 H 5.873872 5.591923 6.639688 5.666068 3.047921 20 H 5.358889 4.825516 5.750167 5.254574 2.942683 21 H 2.369623 3.265257 4.317373 3.127709 2.263663 22 O 4.015655 4.247920 5.323121 4.421963 2.303639 23 O 4.767400 3.878322 4.854864 3.935654 1.391497 16 17 18 19 20 16 C 0.000000 17 C 2.291527 0.000000 18 H 3.236169 2.280244 0.000000 19 H 1.096612 3.058165 3.827828 0.000000 20 H 1.097829 2.930390 3.920881 1.865931 0.000000 21 H 3.230243 1.074514 2.811882 3.836059 3.913391 22 O 1.450104 1.404302 3.294883 2.067645 2.088048 23 O 1.459999 2.295248 2.057867 2.078522 2.080639 21 22 23 21 H 0.000000 22 O 2.063451 0.000000 23 O 3.284050 2.338546 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 -0.605958 -0.605776 1.500728 2 6 0 -0.908268 -1.337305 0.363599 3 6 0 -1.112506 1.370599 0.229988 4 6 0 -0.723205 0.800697 1.424209 5 1 0 -0.122830 -1.066394 2.356201 6 1 0 -0.664193 -2.398198 0.309367 7 1 0 -1.038211 2.445820 0.080138 8 1 0 -0.339208 1.415987 2.234525 9 6 0 -2.038446 -0.875995 -0.514128 10 1 0 -2.975606 -1.178255 0.002542 11 1 0 -2.049384 -1.391288 -1.496919 12 6 0 -2.048085 0.655935 -0.720495 13 1 0 -3.078726 1.033499 -0.545489 14 1 0 -1.838198 0.891509 -1.782972 15 6 0 0.666815 0.730568 -0.955857 16 6 0 2.402793 -0.011305 0.350253 17 6 0 0.631110 -0.694986 -0.932250 18 1 0 0.364985 1.432825 -1.707566 19 1 0 3.452264 -0.014314 0.032195 20 1 0 2.219185 -0.007501 1.432612 21 1 0 0.311716 -1.378534 -1.697319 22 8 0 1.758262 -1.167961 -0.240955 23 8 0 1.763326 1.170492 -0.220743 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9270076 1.0731211 0.9911281 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.4112519223 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex2\exo\endo ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999965 0.003384 0.006798 -0.003527 Ang= 0.96 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.408329879633E-02 A.U. after 17 cycles NFock= 16 Conv=0.23D-08 -V/T= 0.9999 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 -0.000866422 0.000956993 0.002585178 2 6 0.001472950 -0.003521736 0.001215124 3 6 0.004827558 0.003710403 -0.001206222 4 6 -0.000613474 -0.000357039 0.001223464 5 1 0.000001207 0.000143215 0.000086101 6 1 -0.000143538 -0.000561308 -0.000618934 7 1 0.000034619 -0.000192802 0.000603112 8 1 0.000074623 -0.000049323 -0.000241509 9 6 0.003033482 0.004560203 -0.002146104 10 1 0.001738262 0.000994268 -0.000999647 11 1 -0.002790999 -0.001119684 -0.000340912 12 6 -0.000457877 -0.002408487 -0.002478872 13 1 -0.000898651 0.000008251 0.000492906 14 1 -0.003049144 -0.000093534 0.000462034 15 6 0.019904343 -0.021894306 -0.002394025 16 6 -0.002314146 0.000142254 0.001371235 17 6 -0.009141226 0.025323522 0.003507553 18 1 -0.002025645 -0.000602153 -0.003083755 19 1 -0.000408173 0.000016015 0.000350065 20 1 0.000254942 -0.000227095 -0.000139495 21 1 -0.001096350 -0.001082030 -0.001915111 22 8 -0.003032487 -0.001127450 0.001250271 23 8 -0.004503854 -0.002618177 0.002417542 ------------------------------------------------------------------- Cartesian Forces: Max 0.025323522 RMS 0.005148197 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020884537 RMS 0.002164286 Search for a saddle point. Step number 21 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 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.25855 -0.00673 0.00153 0.00477 0.00715 Eigenvalues --- 0.00915 0.01029 0.01236 0.01428 0.01494 Eigenvalues --- 0.01726 0.01741 0.01926 0.02120 0.02207 Eigenvalues --- 0.02293 0.02457 0.02773 0.02969 0.03068 Eigenvalues --- 0.03544 0.03672 0.04128 0.04547 0.04794 Eigenvalues --- 0.05125 0.05618 0.05698 0.05967 0.06283 Eigenvalues --- 0.06403 0.07453 0.07848 0.08597 0.08839 Eigenvalues --- 0.09835 0.10410 0.10605 0.13350 0.13957 Eigenvalues --- 0.15018 0.18227 0.18446 0.19598 0.20581 Eigenvalues --- 0.22361 0.22683 0.23287 0.23661 0.25002 Eigenvalues --- 0.26391 0.26929 0.27434 0.27680 0.28087 Eigenvalues --- 0.28416 0.28761 0.32267 0.35728 0.44421 Eigenvalues --- 0.49264 0.54878 0.66255 Eigenvectors required to have negative eigenvalues: R6 R18 R7 R2 A25 1 -0.54430 0.24220 0.21550 -0.17685 -0.17411 A29 R1 D58 A6 A32 1 -0.15696 0.15652 -0.15142 -0.14960 0.14787 RFO step: Lambda0=2.904168839D-05 Lambda=-8.39463771D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.761 Iteration 1 RMS(Cart)= 0.04803614 RMS(Int)= 0.00158327 Iteration 2 RMS(Cart)= 0.00146615 RMS(Int)= 0.00075481 Iteration 3 RMS(Cart)= 0.00000199 RMS(Int)= 0.00075481 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00075481 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61820 0.00074 0.00000 0.00848 0.00830 2.62650 R2 2.67098 0.00044 0.00000 0.00005 -0.00003 2.67095 R3 2.05052 -0.00011 0.00000 -0.00055 -0.00055 2.04997 R4 2.05972 0.00031 0.00000 0.00058 0.00058 2.06030 R5 2.84120 0.00282 0.00000 0.01563 0.01602 2.85723 R6 3.99152 -0.00124 0.00000 -0.02240 -0.02200 3.96953 R7 2.60652 0.00106 0.00000 0.00943 0.00953 2.61605 R8 2.05631 -0.00008 0.00000 0.00030 0.00030 2.05661 R9 2.85934 -0.00378 0.00000 -0.01359 -0.01349 2.84586 R10 2.05507 -0.00011 0.00000 0.00081 0.00081 2.05588 R11 2.10140 0.00066 0.00000 0.00264 0.00264 2.10405 R12 2.09711 -0.00275 0.00000 -0.01227 -0.01136 2.08575 R13 2.92113 -0.00316 0.00000 0.00164 0.00253 2.92366 R14 5.34119 0.00270 0.00000 0.17663 0.17596 5.51715 R15 2.10041 -0.00036 0.00000 -0.00180 -0.00180 2.09860 R16 2.09445 -0.00330 0.00000 -0.00454 -0.00356 2.09088 R17 4.99442 0.00101 0.00000 -0.12087 -0.12163 4.87279 R18 2.69512 -0.02088 0.00000 -0.09763 -0.09858 2.59654 R19 2.02592 -0.00120 0.00000 -0.00526 -0.00526 2.02066 R20 2.62955 0.00746 0.00000 0.07426 0.07416 2.70371 R21 2.07230 0.00034 0.00000 0.00129 0.00129 2.07359 R22 2.07460 -0.00003 0.00000 0.00169 0.00169 2.07629 R23 2.74030 -0.00132 0.00000 0.00910 0.00940 2.74970 R24 2.75900 -0.00340 0.00000 -0.03588 -0.03569 2.72331 R25 2.03054 -0.00077 0.00000 0.00024 0.00024 2.03077 R26 2.65375 0.00568 0.00000 0.03796 0.03783 2.69158 A1 2.05202 -0.00085 0.00000 -0.00145 -0.00212 2.04990 A2 2.11774 0.00044 0.00000 0.00068 0.00103 2.11877 A3 2.09674 0.00039 0.00000 -0.00062 -0.00035 2.09638 A4 2.10121 0.00043 0.00000 0.00108 0.00144 2.10265 A5 2.07277 0.00047 0.00000 -0.00403 -0.00348 2.06929 A6 1.75579 -0.00277 0.00000 -0.04175 -0.04208 1.71372 A7 2.02408 -0.00048 0.00000 -0.00629 -0.00742 2.01666 A8 1.67324 0.00107 0.00000 0.02882 0.02930 1.70254 A9 1.66732 0.00082 0.00000 0.03633 0.03609 1.70341 A10 2.10392 -0.00017 0.00000 -0.00242 -0.00284 2.10108 A11 2.12144 0.00028 0.00000 0.01047 0.01009 2.13153 A12 2.00691 0.00006 0.00000 0.00716 0.00678 2.01369 A13 2.07308 -0.00031 0.00000 0.00306 0.00268 2.07576 A14 2.08676 0.00007 0.00000 0.00104 0.00124 2.08800 A15 2.10717 0.00027 0.00000 -0.00390 -0.00375 2.10342 A16 1.85340 0.00124 0.00000 0.01438 0.01494 1.86834 A17 1.96270 -0.00065 0.00000 -0.01182 -0.01117 1.95153 A18 1.96784 -0.00112 0.00000 -0.01695 -0.01847 1.94938 A19 1.85142 0.00009 0.00000 -0.00083 -0.00119 1.85023 A20 1.90302 0.00019 0.00000 -0.00056 -0.00044 1.90258 A21 1.91971 0.00038 0.00000 0.01681 0.01741 1.93713 A22 1.26541 0.00015 0.00000 -0.04315 -0.04356 1.22184 A23 1.96099 0.00206 0.00000 0.01129 0.00968 1.97067 A24 1.89019 -0.00035 0.00000 0.02695 0.02667 1.91687 A25 1.96568 -0.00272 0.00000 -0.04327 -0.04328 1.92240 A26 1.89801 0.00061 0.00000 0.01329 0.01322 1.91124 A27 1.91499 -0.00048 0.00000 0.00889 0.01041 1.92540 A28 1.82795 0.00090 0.00000 -0.01692 -0.01739 1.81056 A29 1.43694 -0.00001 0.00000 0.04811 0.04829 1.48523 A30 1.61313 0.00217 0.00000 -0.01893 -0.01974 1.59339 A31 1.01670 -0.00170 0.00000 -0.02884 -0.02397 0.99273 A32 2.67468 -0.00324 0.00000 0.02258 0.02337 2.69806 A33 2.29070 0.00063 0.00000 0.04648 0.04322 2.33391 A34 1.90392 0.00107 0.00000 -0.00024 -0.00009 1.90383 A35 1.96620 -0.00082 0.00000 -0.00312 -0.00435 1.96186 A36 2.03311 -0.00016 0.00000 -0.00325 -0.00332 2.02978 A37 1.88066 0.00179 0.00000 0.00235 0.00214 1.88280 A38 1.88384 0.00133 0.00000 0.01549 0.01550 1.89934 A39 1.90751 0.00064 0.00000 -0.00872 -0.00853 1.89897 A40 1.88549 0.00128 0.00000 0.00662 0.00646 1.89195 A41 1.86662 -0.00546 0.00000 -0.01345 -0.01336 1.85325 A42 0.87172 -0.00054 0.00000 -0.03214 -0.03225 0.83947 A43 1.90960 0.00068 0.00000 0.00732 0.00707 1.91667 A44 1.59754 -0.00102 0.00000 -0.00943 -0.00984 1.58770 A45 1.75232 -0.00122 0.00000 -0.01111 -0.01089 1.74143 A46 1.84074 0.00068 0.00000 0.03368 0.03210 1.87284 A47 0.95101 -0.00026 0.00000 0.00350 0.00412 0.95513 A48 2.46000 -0.00158 0.00000 -0.05020 -0.04931 2.41069 A49 2.25430 0.00074 0.00000 0.01392 0.01371 2.26801 A50 1.90150 0.00047 0.00000 0.00674 0.00702 1.90852 A51 1.95501 -0.00041 0.00000 -0.01497 -0.01487 1.94014 A52 1.86377 0.00226 0.00000 0.00349 0.00314 1.86692 A53 1.87113 0.00169 0.00000 0.00480 0.00445 1.87558 D1 2.94747 -0.00033 0.00000 0.02268 0.02270 2.97018 D2 -0.64281 0.00059 0.00000 -0.00194 -0.00211 -0.64491 D3 1.14423 0.00003 0.00000 0.01459 0.01417 1.15840 D4 0.00096 -0.00025 0.00000 0.03083 0.03093 0.03190 D5 2.69387 0.00067 0.00000 0.00621 0.00612 2.69999 D6 -1.80228 0.00011 0.00000 0.02274 0.02240 -1.77988 D7 -0.01362 0.00031 0.00000 -0.00406 -0.00427 -0.01789 D8 -2.96442 0.00013 0.00000 -0.00474 -0.00479 -2.96922 D9 2.93534 0.00024 0.00000 -0.01195 -0.01222 2.92312 D10 -0.01546 0.00005 0.00000 -0.01263 -0.01275 -0.02821 D11 -1.34545 -0.00143 0.00000 0.05130 0.05146 -1.29399 D12 2.92016 -0.00195 0.00000 0.04985 0.04989 2.97005 D13 0.73747 -0.00104 0.00000 0.05024 0.04988 0.78735 D14 1.36687 -0.00033 0.00000 0.02958 0.03004 1.39690 D15 -0.65071 -0.00084 0.00000 0.02813 0.02846 -0.62225 D16 -2.83340 0.00006 0.00000 0.02852 0.02845 -2.80495 D17 3.09982 0.00120 0.00000 0.07943 0.08011 -3.10325 D18 1.08225 0.00069 0.00000 0.07798 0.07853 1.16078 D19 -1.10045 0.00160 0.00000 0.07837 0.07853 -1.02192 D20 -2.53779 0.00025 0.00000 -0.01233 -0.01137 -2.54916 D21 -0.89379 0.00045 0.00000 0.01740 0.01709 -0.87670 D22 3.07186 -0.00012 0.00000 0.00391 0.00414 3.07600 D23 1.10463 0.00064 0.00000 0.02237 0.02233 1.12696 D24 1.60817 0.00015 0.00000 -0.01168 -0.01051 1.59766 D25 -3.03102 0.00035 0.00000 0.01805 0.01794 -3.01307 D26 0.93464 -0.00022 0.00000 0.00457 0.00499 0.93963 D27 -1.03259 0.00054 0.00000 0.02302 0.02319 -1.00941 D28 -0.43191 0.00034 0.00000 -0.01587 -0.01533 -0.44724 D29 1.21209 0.00054 0.00000 0.01386 0.01312 1.22522 D30 -1.10544 -0.00003 0.00000 0.00037 0.00017 -1.10526 D31 -3.07267 0.00073 0.00000 0.01883 0.01837 -3.05430 D32 -2.94543 0.00040 0.00000 0.01125 0.01127 -2.93416 D33 0.00306 0.00056 0.00000 0.01251 0.01238 0.01544 D34 0.55045 -0.00017 0.00000 -0.04127 -0.04118 0.50926 D35 -2.78424 -0.00001 0.00000 -0.04001 -0.04008 -2.82432 D36 -0.40026 -0.00054 0.00000 0.08807 0.08847 -0.31179 D37 1.69651 0.00126 0.00000 0.12965 0.13025 1.82676 D38 -2.57354 0.00062 0.00000 0.10127 0.10071 -2.47283 D39 3.07724 -0.00103 0.00000 0.04016 0.04035 3.11759 D40 -1.10917 0.00077 0.00000 0.08174 0.08212 -1.02705 D41 0.90396 0.00012 0.00000 0.05336 0.05258 0.95655 D42 -0.75967 0.00055 0.00000 -0.01221 -0.01016 -0.76982 D43 -2.77843 -0.00066 0.00000 -0.02284 -0.02156 -2.79999 D44 1.44914 -0.00113 0.00000 -0.03041 -0.02949 1.41965 D45 -0.21269 0.00114 0.00000 -0.08562 -0.08532 -0.29801 D46 -2.30492 -0.00012 0.00000 -0.13530 -0.13478 -2.43971 D47 1.98831 -0.00127 0.00000 -0.12715 -0.12693 1.86138 D48 1.84123 0.00213 0.00000 -0.07842 -0.07829 1.76293 D49 -0.25101 0.00086 0.00000 -0.12811 -0.12775 -0.37876 D50 -2.24096 -0.00029 0.00000 -0.11996 -0.11990 -2.36086 D51 -2.41859 0.00256 0.00000 -0.07032 -0.07010 -2.48869 D52 1.77235 0.00129 0.00000 -0.12000 -0.11955 1.65280 D53 -0.21760 0.00015 0.00000 -0.11185 -0.11171 -0.32930 D54 0.63339 0.00106 0.00000 0.04103 0.04162 0.67501 D55 -1.15707 0.00077 0.00000 0.06145 0.06247 -1.09460 D56 2.90238 0.00026 0.00000 0.06796 0.06767 2.97006 D57 1.48083 -0.00007 0.00000 0.04505 0.04538 1.52620 D58 0.69512 0.00232 0.00000 -0.01601 -0.01520 0.67992 D59 -1.50321 0.00201 0.00000 -0.00550 -0.00395 -1.50716 D60 2.74542 0.00105 0.00000 -0.01616 -0.01487 2.73055 D61 1.33906 0.00132 0.00000 0.04140 0.04168 1.38073 D62 -2.52557 0.00131 0.00000 0.13873 0.13932 -2.38625 D63 -1.17781 -0.00089 0.00000 0.04383 0.04439 -1.13342 D64 -1.01858 0.00005 0.00000 -0.03249 -0.03220 -1.05077 D65 -0.10439 -0.00032 0.00000 -0.05829 -0.05880 -0.16318 D66 0.88173 -0.00027 0.00000 -0.02988 -0.03043 0.85130 D67 -2.91865 0.00091 0.00000 -0.02639 -0.02638 -2.94504 D68 -1.86415 0.00060 0.00000 0.06610 0.06775 -1.79640 D69 -0.94996 0.00024 0.00000 0.04030 0.04115 -0.90881 D70 0.03615 0.00029 0.00000 0.06871 0.06952 0.10567 D71 2.51896 0.00147 0.00000 0.07220 0.07356 2.59252 D72 1.84070 -0.00104 0.00000 -0.02046 -0.01973 1.82097 D73 2.75489 -0.00141 0.00000 -0.04625 -0.04632 2.70856 D74 -2.54218 -0.00136 0.00000 -0.01784 -0.01796 -2.56014 D75 -0.05938 -0.00017 0.00000 -0.01435 -0.01391 -0.07329 D76 2.41942 0.00237 0.00000 0.01447 0.01407 2.43348 D77 -0.05554 0.00018 0.00000 0.01770 0.01751 -0.03803 D78 -2.74707 -0.00151 0.00000 -0.06884 -0.06637 -2.81345 D79 -2.20221 0.00079 0.00000 -0.00452 -0.00438 -2.20659 D80 1.85631 -0.00068 0.00000 0.00380 0.00400 1.86032 D81 -0.18070 0.00046 0.00000 0.00784 0.00789 -0.17281 D82 2.16518 -0.00052 0.00000 -0.01260 -0.01243 2.15276 D83 -1.90574 0.00097 0.00000 -0.00229 -0.00199 -1.90772 D84 0.14579 -0.00049 0.00000 -0.01618 -0.01567 0.13012 D85 -1.85521 0.00004 0.00000 -0.00048 -0.00035 -1.85556 D86 -2.47805 0.00124 0.00000 0.01784 0.01842 -2.45964 D87 0.14934 0.00040 0.00000 0.00499 0.00499 0.15433 D88 2.75346 0.00177 0.00000 0.01803 0.01817 2.77163 Item Value Threshold Converged? Maximum Force 0.020885 0.000450 NO RMS Force 0.002164 0.000300 NO Maximum Displacement 0.208010 0.001800 NO RMS Displacement 0.048174 0.001200 NO Predicted change in Energy=-4.640435D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.639003 -1.322646 -1.580939 2 6 0 -2.249137 -1.326939 -1.586891 3 6 0 -3.516824 1.084075 -1.572060 4 6 0 -4.286705 -0.066387 -1.584557 5 1 0 -4.206108 -2.226822 -1.386924 6 1 0 -1.698389 -2.253709 -1.424246 7 1 0 -3.976418 2.051908 -1.381022 8 1 0 -5.360543 -0.014347 -1.418004 9 6 0 -1.526442 -0.272002 -2.393677 10 1 0 -1.631348 -0.552432 -3.466077 11 1 0 -0.442640 -0.266998 -2.184939 12 6 0 -2.138874 1.132251 -2.177746 13 1 0 -2.171714 1.675334 -3.145871 14 1 0 -1.468881 1.751460 -1.551713 15 6 0 -2.687244 0.660438 0.441849 16 6 0 -3.775859 -1.010396 1.618514 17 6 0 -1.939204 -0.484828 0.312382 18 1 0 -2.455476 1.703405 0.398569 19 1 0 -3.774662 -1.103909 2.711815 20 1 0 -4.587468 -1.525875 1.086757 21 1 0 -0.876160 -0.607119 0.213224 22 8 0 -2.501026 -1.509971 1.126097 23 8 0 -3.820533 0.387587 1.271442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389886 0.000000 3 C 2.409837 2.724012 0.000000 4 C 1.413406 2.395971 1.384354 0.000000 5 H 1.084797 2.163218 3.386950 2.170952 0.000000 6 H 2.158105 1.090266 3.803862 3.392559 2.508141 7 H 3.397268 3.800327 1.088311 2.150553 4.284894 8 H 2.168385 3.381164 2.151642 1.087923 2.495743 9 C 2.495458 1.511981 2.544725 2.883749 3.466336 10 H 2.859660 2.124351 3.133764 3.290483 3.708888 11 H 3.419934 2.178204 3.413448 3.895836 4.317573 12 C 2.938212 2.531578 1.505962 2.530175 4.022714 13 H 3.686439 3.383794 2.153088 3.153487 4.739143 14 H 3.763032 3.175938 2.154040 3.353472 4.831801 15 C 2.988333 2.873568 2.218897 2.681953 3.740004 16 C 3.217565 3.564505 3.825398 3.378132 3.270698 17 C 2.678791 2.100583 2.915727 3.047003 3.325814 18 H 3.804756 3.628721 2.322371 3.227747 4.658260 19 H 4.300463 4.566820 4.817193 4.449433 4.271621 20 H 2.838571 3.557493 3.876523 3.058836 2.599204 21 H 3.371098 2.375631 3.608391 3.893100 4.033915 22 O 2.942470 2.730797 3.878270 3.552496 3.120330 23 O 3.330755 3.684963 2.943271 2.929188 3.748429 6 7 8 9 10 6 H 0.000000 7 H 4.871306 0.000000 8 H 4.292570 2.487283 0.000000 9 C 2.212809 3.525395 3.964676 0.000000 10 H 2.658555 4.077915 4.288477 1.113413 0.000000 11 H 2.470341 4.302463 4.983753 1.103731 1.770823 12 C 3.496644 2.203884 3.503005 1.547135 2.180719 13 H 4.315717 2.552147 4.001147 2.185015 2.314621 14 H 4.013765 2.531234 4.275627 2.192400 2.999851 15 C 3.598944 2.630783 3.325795 3.202673 4.225856 16 C 3.888457 4.291287 3.567040 4.658624 5.537303 17 C 2.490544 3.667818 3.862790 2.745619 3.791583 18 H 4.422057 2.366783 3.832756 3.544288 4.550107 19 H 4.768643 5.172157 4.556048 5.640267 6.562338 20 H 3.896365 4.389060 3.025920 4.801614 5.514938 21 H 2.463459 4.384478 4.808532 2.707601 3.756402 22 O 2.775180 4.598849 4.109280 3.856318 4.770879 23 O 4.329743 3.135256 3.125109 4.373901 5.302854 11 12 13 14 15 11 H 0.000000 12 C 2.198900 0.000000 13 H 2.772317 1.110533 0.000000 14 H 2.351238 1.106448 1.743877 0.000000 15 C 3.577485 2.717645 3.763977 2.578571 0.000000 16 C 5.111677 4.656420 5.699630 4.795866 2.315450 17 C 2.919549 2.975828 4.084100 2.949074 1.374030 18 H 3.822108 2.657791 3.555891 2.186156 1.069285 19 H 5.981722 5.619967 6.678781 5.625605 3.073783 20 H 5.428478 4.870136 5.830844 5.237178 2.967612 21 H 2.460652 3.215058 4.262813 3.004866 2.222385 22 O 4.092053 4.245924 5.338944 4.344298 2.283319 23 O 4.877009 3.908888 4.887694 3.919263 1.430740 16 17 18 19 20 16 C 0.000000 17 C 2.314196 0.000000 18 H 3.255210 2.249962 0.000000 19 H 1.097294 3.083739 3.869415 0.000000 20 H 1.098724 2.949023 3.930298 1.865348 0.000000 21 H 3.247419 1.074640 2.804838 3.858895 3.921859 22 O 1.455077 1.424322 3.295020 2.074015 2.086874 23 O 1.441114 2.284798 2.087262 2.073967 2.069695 21 22 23 21 H 0.000000 22 O 2.070910 0.000000 23 O 3.283078 2.315804 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 -0.520929 -0.554532 1.494977 2 6 0 -0.889665 -1.327006 0.399943 3 6 0 -1.136880 1.377906 0.193592 4 6 0 -0.663689 0.847045 1.381327 5 1 0 0.031224 -0.979739 2.326307 6 1 0 -0.654178 -2.391101 0.369511 7 1 0 -1.076321 2.448268 0.006300 8 1 0 -0.239658 1.494681 2.145749 9 6 0 -2.091499 -0.901667 -0.412933 10 1 0 -2.995714 -1.145028 0.189446 11 1 0 -2.181976 -1.483485 -1.346487 12 6 0 -2.075046 0.617361 -0.706040 13 1 0 -3.103482 1.024950 -0.608708 14 1 0 -1.818814 0.801236 -1.766588 15 6 0 0.629240 0.695689 -0.963518 16 6 0 2.423675 -0.015392 0.315418 17 6 0 0.594204 -0.677649 -0.937561 18 1 0 0.271474 1.431238 -1.652242 19 1 0 3.466588 -0.024012 -0.025630 20 1 0 2.267004 -0.028772 1.402831 21 1 0 0.253178 -1.373380 -1.682215 22 8 0 1.753013 -1.166749 -0.269252 23 8 0 1.767514 1.148576 -0.224436 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9678513 1.0747499 0.9883018 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.0842672743 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex2\exo\endo ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999859 0.012334 -0.011429 -0.000254 Ang= 1.93 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.385344185509E-02 A.U. after 16 cycles NFock= 15 Conv=0.92D-08 -V/T= 0.9999 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 0.006202437 -0.000582063 0.000294569 2 6 -0.004949707 -0.004173166 -0.007951042 3 6 -0.006714810 -0.006240823 -0.004720581 4 6 0.000837469 0.007222620 -0.001812967 5 1 0.000222787 0.000002857 -0.000074625 6 1 -0.000462044 0.000137427 0.000579438 7 1 -0.000283738 -0.000110319 -0.000448731 8 1 0.000339149 -0.000098400 -0.000282171 9 6 -0.003571319 0.003183117 0.002145650 10 1 0.000888843 0.000361673 0.000664155 11 1 -0.000518738 0.000563926 0.000341284 12 6 0.003829154 -0.000647659 -0.002757425 13 1 -0.002255120 -0.001666418 -0.000215134 14 1 0.001585868 0.000460092 0.000120157 15 6 -0.014735181 0.008658792 0.015823158 16 6 0.002969530 -0.005050180 -0.001591564 17 6 0.009180621 -0.013237227 0.010716167 18 1 -0.001843880 0.001005326 0.001888984 19 1 0.000090523 0.000237827 -0.000008756 20 1 -0.000052236 -0.000622130 0.000450872 21 1 0.000428583 -0.002633557 -0.002183395 22 8 0.001073670 0.000869548 -0.002416733 23 8 0.007738141 0.012358736 -0.008561309 ------------------------------------------------------------------- Cartesian Forces: Max 0.015823158 RMS 0.004872840 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015037065 RMS 0.002512055 Search for a saddle point. Step number 22 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 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.25509 -0.00669 0.00151 0.00478 0.00713 Eigenvalues --- 0.00913 0.01025 0.01225 0.01422 0.01488 Eigenvalues --- 0.01715 0.01740 0.01923 0.02114 0.02206 Eigenvalues --- 0.02296 0.02474 0.02787 0.02984 0.03199 Eigenvalues --- 0.03609 0.03680 0.04085 0.04476 0.04757 Eigenvalues --- 0.05123 0.05647 0.05727 0.06011 0.06249 Eigenvalues --- 0.06606 0.07506 0.07864 0.08646 0.08889 Eigenvalues --- 0.09810 0.10430 0.10628 0.13344 0.13982 Eigenvalues --- 0.15411 0.18210 0.18406 0.19568 0.21040 Eigenvalues --- 0.22440 0.22683 0.23476 0.23804 0.25222 Eigenvalues --- 0.26423 0.26952 0.27633 0.28085 0.28414 Eigenvalues --- 0.28734 0.29075 0.32531 0.36122 0.44457 Eigenvalues --- 0.49239 0.54888 0.66177 Eigenvectors required to have negative eigenvalues: R6 R18 R7 R2 A25 1 -0.53547 0.25983 0.20851 -0.18199 -0.17387 A29 D38 R1 D36 A32 1 -0.16159 -0.15980 0.15394 -0.15060 0.14742 RFO step: Lambda0=8.686444322D-04 Lambda=-7.05205855D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.744 Iteration 1 RMS(Cart)= 0.04221586 RMS(Int)= 0.00132343 Iteration 2 RMS(Cart)= 0.00141029 RMS(Int)= 0.00059869 Iteration 3 RMS(Cart)= 0.00000121 RMS(Int)= 0.00059869 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00059869 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62650 -0.00404 0.00000 0.01340 0.01324 2.63974 R2 2.67095 0.00265 0.00000 -0.00894 -0.00904 2.66191 R3 2.04997 -0.00013 0.00000 -0.00148 -0.00148 2.04849 R4 2.06030 -0.00026 0.00000 0.00011 0.00011 2.06042 R5 2.85723 0.00018 0.00000 0.00500 0.00596 2.86319 R6 3.96953 0.01021 0.00000 -0.09566 -0.09560 3.87393 R7 2.61605 -0.00647 0.00000 0.00240 0.00248 2.61853 R8 2.05661 -0.00006 0.00000 -0.00154 -0.00154 2.05507 R9 2.84586 0.00155 0.00000 0.02076 0.02078 2.86663 R10 2.05588 -0.00038 0.00000 -0.00070 -0.00070 2.05518 R11 2.10405 -0.00081 0.00000 0.00075 0.00075 2.10480 R12 2.08575 -0.00003 0.00000 0.00162 0.00232 2.08806 R13 2.92366 -0.00180 0.00000 -0.01226 -0.01169 2.91197 R14 5.51715 -0.00130 0.00000 0.13324 0.13188 5.64903 R15 2.09860 -0.00056 0.00000 -0.00754 -0.00754 2.09106 R16 2.09088 0.00523 0.00000 -0.00307 -0.00164 2.08924 R17 4.87279 0.00307 0.00000 -0.10240 -0.10244 4.77036 R18 2.59654 0.01504 0.00000 0.08784 0.08727 2.68382 R19 2.02066 0.00050 0.00000 -0.00355 -0.00355 2.01710 R20 2.70371 -0.01373 0.00000 -0.08769 -0.08789 2.61582 R21 2.07359 -0.00003 0.00000 -0.00143 -0.00143 2.07215 R22 2.07629 0.00011 0.00000 -0.00237 -0.00237 2.07392 R23 2.74970 -0.00027 0.00000 -0.02828 -0.02800 2.72170 R24 2.72331 0.00773 0.00000 0.06890 0.06905 2.79236 R25 2.03077 0.00093 0.00000 -0.00447 -0.00447 2.02631 R26 2.69158 -0.00510 0.00000 -0.01144 -0.01142 2.68016 A1 2.04990 0.00202 0.00000 0.00039 -0.00003 2.04987 A2 2.11877 -0.00119 0.00000 -0.00367 -0.00364 2.11513 A3 2.09638 -0.00052 0.00000 0.00787 0.00799 2.10437 A4 2.10265 0.00017 0.00000 -0.00293 -0.00341 2.09924 A5 2.06929 -0.00227 0.00000 -0.03367 -0.03446 2.03483 A6 1.71372 0.00521 0.00000 0.01611 0.01665 1.73037 A7 2.01666 0.00157 0.00000 0.01010 0.00950 2.02616 A8 1.70254 -0.00299 0.00000 -0.00319 -0.00300 1.69954 A9 1.70341 -0.00124 0.00000 0.04590 0.04562 1.74902 A10 2.10108 -0.00020 0.00000 -0.00521 -0.00526 2.09582 A11 2.13153 0.00044 0.00000 -0.00051 -0.00115 2.13038 A12 2.01369 -0.00014 0.00000 -0.00157 -0.00131 2.01237 A13 2.07576 -0.00062 0.00000 -0.00030 -0.00034 2.07542 A14 2.08800 0.00022 0.00000 0.00357 0.00361 2.09160 A15 2.10342 0.00039 0.00000 -0.00084 -0.00086 2.10256 A16 1.86834 0.00053 0.00000 0.01466 0.01514 1.88348 A17 1.95153 -0.00157 0.00000 -0.01140 -0.00966 1.94187 A18 1.94938 0.00124 0.00000 0.00331 0.00102 1.95040 A19 1.85023 -0.00076 0.00000 -0.02289 -0.02345 1.82678 A20 1.90258 -0.00165 0.00000 0.00089 0.00170 1.90429 A21 1.93713 0.00200 0.00000 0.01431 0.01419 1.95131 A22 1.22184 0.00345 0.00000 -0.04840 -0.04860 1.17324 A23 1.97067 -0.00083 0.00000 -0.01923 -0.02057 1.95010 A24 1.91687 -0.00201 0.00000 0.00134 0.00176 1.91863 A25 1.92240 0.00299 0.00000 -0.03936 -0.03914 1.88325 A26 1.91124 -0.00003 0.00000 0.01268 0.01291 1.92414 A27 1.92540 -0.00120 0.00000 0.01497 0.01490 1.94030 A28 1.81056 0.00122 0.00000 0.03433 0.03353 1.84410 A29 1.48523 0.00475 0.00000 0.08649 0.08710 1.57233 A30 1.59339 -0.00200 0.00000 -0.05217 -0.05188 1.54150 A31 0.99273 0.00329 0.00000 0.01416 0.01629 1.00902 A32 2.69806 -0.00102 0.00000 0.04715 0.04659 2.74464 A33 2.33391 0.00133 0.00000 0.01557 0.01423 2.34815 A34 1.90383 0.00209 0.00000 0.00889 0.00955 1.91338 A35 1.96186 -0.00306 0.00000 -0.00735 -0.00782 1.95403 A36 2.02978 -0.00015 0.00000 0.00544 0.00524 2.03502 A37 1.88280 -0.00081 0.00000 0.00571 0.00560 1.88839 A38 1.89934 -0.00110 0.00000 -0.02418 -0.02421 1.87513 A39 1.89897 -0.00108 0.00000 0.01361 0.01361 1.91258 A40 1.89195 -0.00025 0.00000 -0.00566 -0.00581 1.88614 A41 1.85325 0.00382 0.00000 0.00535 0.00540 1.85865 A42 0.83947 -0.00045 0.00000 -0.02420 -0.02466 0.81481 A43 1.91667 0.00007 0.00000 0.02107 0.02043 1.93709 A44 1.58770 -0.00181 0.00000 -0.01845 -0.01894 1.56876 A45 1.74143 0.00140 0.00000 0.01291 0.01386 1.75530 A46 1.87284 -0.00013 0.00000 0.03285 0.03205 1.90490 A47 0.95513 -0.00082 0.00000 -0.00071 -0.00071 0.95441 A48 2.41069 0.00115 0.00000 -0.01493 -0.01416 2.39653 A49 2.26801 0.00111 0.00000 0.01731 0.01749 2.28550 A50 1.90852 -0.00076 0.00000 -0.01493 -0.01509 1.89343 A51 1.94014 0.00005 0.00000 -0.01197 -0.01184 1.92830 A52 1.86692 -0.00248 0.00000 0.00207 0.00201 1.86893 A53 1.87558 -0.00263 0.00000 -0.00455 -0.00518 1.87040 D1 2.97018 0.00220 0.00000 0.04273 0.04276 3.01293 D2 -0.64491 0.00137 0.00000 -0.01693 -0.01600 -0.66091 D3 1.15840 0.00238 0.00000 0.03708 0.03669 1.19509 D4 0.03190 0.00056 0.00000 0.01637 0.01635 0.04825 D5 2.69999 -0.00027 0.00000 -0.04329 -0.04240 2.65759 D6 -1.77988 0.00074 0.00000 0.01072 0.01028 -1.76960 D7 -0.01789 -0.00091 0.00000 -0.03176 -0.03152 -0.04941 D8 -2.96922 -0.00086 0.00000 -0.04592 -0.04616 -3.01537 D9 2.92312 0.00062 0.00000 -0.00714 -0.00670 2.91642 D10 -0.02821 0.00067 0.00000 -0.02131 -0.02133 -0.04954 D11 -1.29399 0.00116 0.00000 0.08042 0.08022 -1.21377 D12 2.97005 0.00259 0.00000 0.10533 0.10466 3.07471 D13 0.78735 0.00020 0.00000 0.09261 0.09255 0.87990 D14 1.39690 0.00007 0.00000 0.02090 0.02115 1.41806 D15 -0.62225 0.00150 0.00000 0.04581 0.04560 -0.57665 D16 -2.80495 -0.00090 0.00000 0.03309 0.03349 -2.77146 D17 -3.10325 -0.00359 0.00000 0.04345 0.04457 -3.05868 D18 1.16078 -0.00215 0.00000 0.06837 0.06901 1.22980 D19 -1.02192 -0.00455 0.00000 0.05564 0.05690 -0.96502 D20 -2.54916 0.00126 0.00000 0.00420 0.00423 -2.54493 D21 -0.87670 0.00090 0.00000 0.02445 0.02389 -0.85281 D22 3.07600 0.00056 0.00000 0.00675 0.00652 3.08253 D23 1.12696 0.00074 0.00000 0.02137 0.02122 1.14818 D24 1.59766 0.00055 0.00000 0.00406 0.00438 1.60203 D25 -3.01307 0.00019 0.00000 0.02431 0.02404 -2.98903 D26 0.93963 -0.00015 0.00000 0.00661 0.00667 0.94630 D27 -1.00941 0.00003 0.00000 0.02123 0.02136 -0.98804 D28 -0.44724 -0.00015 0.00000 -0.01565 -0.01526 -0.46250 D29 1.22522 -0.00051 0.00000 0.00460 0.00441 1.22962 D30 -1.10526 -0.00085 0.00000 -0.01310 -0.01296 -1.11823 D31 -3.05430 -0.00067 0.00000 0.00152 0.00173 -3.05257 D32 -2.93416 0.00033 0.00000 -0.01081 -0.01146 -2.94562 D33 0.01544 0.00025 0.00000 0.00398 0.00377 0.01922 D34 0.50926 -0.00002 0.00000 0.01857 0.01808 0.52734 D35 -2.82432 -0.00009 0.00000 0.03336 0.03331 -2.79101 D36 -0.31179 0.00154 0.00000 0.05504 0.05499 -0.25679 D37 1.82676 -0.00055 0.00000 0.05898 0.05859 1.88535 D38 -2.47283 0.00146 0.00000 0.07913 0.07796 -2.39487 D39 3.11759 0.00123 0.00000 0.08366 0.08386 -3.08174 D40 -1.02705 -0.00086 0.00000 0.08760 0.08746 -0.93959 D41 0.95655 0.00114 0.00000 0.10775 0.10683 1.06338 D42 -0.76982 -0.00076 0.00000 0.00683 0.00855 -0.76127 D43 -2.79999 -0.00014 0.00000 0.00869 0.00894 -2.79105 D44 1.41965 0.00122 0.00000 0.01351 0.01338 1.43303 D45 -0.29801 -0.00245 0.00000 -0.10585 -0.10577 -0.40378 D46 -2.43971 0.00073 0.00000 -0.10352 -0.10308 -2.54279 D47 1.86138 -0.00006 0.00000 -0.15996 -0.16005 1.70132 D48 1.76293 -0.00209 0.00000 -0.08521 -0.08531 1.67762 D49 -0.37876 0.00109 0.00000 -0.08288 -0.08262 -0.46138 D50 -2.36086 0.00030 0.00000 -0.13932 -0.13959 -2.50046 D51 -2.48869 -0.00286 0.00000 -0.10427 -0.10470 -2.59339 D52 1.65280 0.00033 0.00000 -0.10194 -0.10201 1.55079 D53 -0.32930 -0.00047 0.00000 -0.15838 -0.15899 -0.48829 D54 0.67501 -0.00056 0.00000 0.03608 0.03660 0.71161 D55 -1.09460 -0.00070 0.00000 0.03895 0.04039 -1.05422 D56 2.97006 -0.00227 0.00000 0.03890 0.03923 3.00929 D57 1.52620 -0.00038 0.00000 0.04763 0.04825 1.57446 D58 0.67992 0.00064 0.00000 -0.02990 -0.02929 0.65063 D59 -1.50716 0.00044 0.00000 0.01218 0.01371 -1.49344 D60 2.73055 0.00036 0.00000 -0.02814 -0.02823 2.70231 D61 1.38073 -0.00295 0.00000 0.00348 0.00446 1.38519 D62 -2.38625 -0.00167 0.00000 0.07070 0.07042 -2.31582 D63 -1.13342 -0.00056 0.00000 0.02016 0.02158 -1.11183 D64 -1.05077 0.00270 0.00000 -0.01500 -0.01427 -1.06504 D65 -0.16318 0.00220 0.00000 -0.03163 -0.03157 -0.19475 D66 0.85130 0.00085 0.00000 -0.00919 -0.00926 0.84204 D67 -2.94504 0.00141 0.00000 -0.03303 -0.03286 -2.97790 D68 -1.79640 0.00118 0.00000 0.04869 0.04966 -1.74675 D69 -0.90881 0.00068 0.00000 0.03205 0.03236 -0.87646 D70 0.10567 -0.00066 0.00000 0.05450 0.05467 0.16034 D71 2.59252 -0.00010 0.00000 0.03066 0.03106 2.62358 D72 1.82097 0.00099 0.00000 0.00524 0.00638 1.82735 D73 2.70856 0.00049 0.00000 -0.01140 -0.01092 2.69764 D74 -2.56014 -0.00086 0.00000 0.01105 0.01139 -2.54875 D75 -0.07329 -0.00030 0.00000 -0.01279 -0.01221 -0.08550 D76 2.43348 -0.00276 0.00000 -0.01742 -0.01763 2.41586 D77 -0.03803 0.00046 0.00000 0.00417 0.00374 -0.03429 D78 -2.81345 -0.00065 0.00000 -0.03504 -0.03446 -2.84791 D79 -2.20659 -0.00021 0.00000 0.00642 0.00655 -2.20004 D80 1.86032 0.00124 0.00000 -0.01317 -0.01313 1.84719 D81 -0.17281 0.00006 0.00000 -0.01609 -0.01605 -0.18885 D82 2.15276 0.00029 0.00000 0.00586 0.00585 2.15860 D83 -1.90772 -0.00082 0.00000 -0.00759 -0.00742 -1.91514 D84 0.13012 -0.00022 0.00000 0.00823 0.00835 0.13847 D85 -1.85556 -0.00072 0.00000 -0.00641 -0.00653 -1.86208 D86 -2.45964 -0.00072 0.00000 0.00006 0.00040 -2.45924 D87 0.15433 -0.00027 0.00000 0.01790 0.01729 0.17163 D88 2.77163 0.00068 0.00000 0.01100 0.01112 2.78275 Item Value Threshold Converged? Maximum Force 0.015037 0.000450 NO RMS Force 0.002512 0.000300 NO Maximum Displacement 0.210927 0.001800 NO RMS Displacement 0.042337 0.001200 NO Predicted change in Energy=-3.173010D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.637235 -1.310558 -1.568769 2 6 0 -2.240519 -1.311722 -1.546693 3 6 0 -3.517694 1.092808 -1.603583 4 6 0 -4.284629 -0.060979 -1.629237 5 1 0 -4.202434 -2.215665 -1.377930 6 1 0 -1.694130 -2.240385 -1.379803 7 1 0 -3.993692 2.060771 -1.465306 8 1 0 -5.366239 -0.006511 -1.529622 9 6 0 -1.547821 -0.276953 -2.409857 10 1 0 -1.709111 -0.556535 -3.475877 11 1 0 -0.451725 -0.311064 -2.274436 12 6 0 -2.110565 1.137121 -2.168545 13 1 0 -2.100108 1.719135 -3.109600 14 1 0 -1.477733 1.703247 -1.460497 15 6 0 -2.725638 0.678779 0.480021 16 6 0 -3.740655 -1.034887 1.637616 17 6 0 -1.943400 -0.494286 0.309645 18 1 0 -2.527485 1.725947 0.420620 19 1 0 -3.724840 -1.114989 2.731109 20 1 0 -4.563199 -1.544181 1.119463 21 1 0 -0.885097 -0.622656 0.194371 22 8 0 -2.480555 -1.516500 1.133086 23 8 0 -3.806155 0.402144 1.299809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396891 0.000000 3 C 2.406588 2.723266 0.000000 4 C 1.408624 2.397823 1.385667 0.000000 5 H 1.084015 2.166726 3.386116 2.170848 0.000000 6 H 2.162393 1.090325 3.806001 3.394512 2.508426 7 H 3.391699 3.801834 1.087496 2.147869 4.282419 8 H 2.165993 3.387328 2.151996 1.087552 2.501563 9 C 2.478188 1.515133 2.531151 2.854143 3.445351 10 H 2.814831 2.138797 3.081686 3.207639 3.656604 11 H 3.412393 2.175020 3.438178 3.894866 4.301051 12 C 2.946453 2.529905 1.516957 2.540247 4.030157 13 H 3.730410 3.412988 2.161001 3.183146 4.785510 14 H 3.709203 3.111158 2.134139 3.319583 4.773749 15 C 2.997668 2.881841 2.267196 2.725191 3.743089 16 C 3.219876 3.530846 3.883577 3.452062 3.271238 17 C 2.657784 2.049993 2.942399 3.070565 3.303678 18 H 3.795995 3.630441 2.340679 3.237681 4.645056 19 H 4.305214 4.532273 4.868966 4.520720 4.280629 20 H 2.852821 3.543624 3.932146 3.135736 2.611133 21 H 3.340081 2.311555 3.620225 3.898442 4.001817 22 O 2.946242 2.698290 3.920906 3.606057 3.123924 23 O 3.345239 3.673027 2.998318 3.003786 3.765667 6 7 8 9 10 6 H 0.000000 7 H 4.878037 0.000000 8 H 4.300816 2.482272 0.000000 9 C 2.222045 3.512751 3.927884 0.000000 10 H 2.688699 4.013975 4.179117 1.113813 0.000000 11 H 2.462970 4.338874 4.979954 1.104956 1.756341 12 C 3.493291 2.212203 3.509349 1.540948 2.176868 13 H 4.339911 2.531023 4.017685 2.186100 2.337887 14 H 3.950389 2.541239 4.248355 2.197132 3.036759 15 C 3.611714 2.702251 3.388371 3.263752 4.267137 16 C 3.840092 4.390359 3.705601 4.665300 5.523025 17 C 2.442382 3.725918 3.916204 2.756703 3.793276 18 H 4.434839 2.412175 3.855305 3.603187 4.589352 19 H 4.721217 5.269500 4.698589 5.645463 6.549939 20 H 3.868150 4.472253 3.166537 4.811910 5.498947 21 H 2.397834 4.429297 4.840705 2.709376 3.762192 22 O 2.730766 4.673124 4.206810 3.867675 4.770660 23 O 4.315545 3.229872 3.256768 4.395779 5.303191 11 12 13 14 15 11 H 0.000000 12 C 2.204587 0.000000 13 H 2.745246 1.106542 0.000000 14 H 2.402631 1.105579 1.762709 0.000000 15 C 3.706414 2.757407 3.789329 2.524364 0.000000 16 C 5.161893 4.675647 5.728185 4.713438 2.303679 17 C 2.989338 2.971676 4.076154 2.859965 1.420214 18 H 3.965038 2.687808 3.556002 2.154320 1.067406 19 H 6.034489 5.628898 6.692227 5.528246 3.046868 20 H 5.472052 4.900591 5.882264 5.169341 2.954161 21 H 2.525848 3.190918 4.228057 2.915412 2.272206 22 O 4.144928 4.251983 5.349249 4.254303 2.303434 23 O 4.953392 3.929974 4.907948 3.838451 1.384231 16 17 18 19 20 16 C 0.000000 17 C 2.299105 0.000000 18 H 3.251933 2.298458 0.000000 19 H 1.096536 3.069574 3.852654 0.000000 20 H 1.097471 2.936228 3.914876 1.866669 0.000000 21 H 3.226005 1.072275 2.874815 3.839475 3.903005 22 O 1.440262 1.418277 3.320132 2.064736 2.082873 23 O 1.477655 2.292132 2.039712 2.087325 2.096145 21 22 23 21 H 0.000000 22 O 2.055634 0.000000 23 O 3.287064 2.337993 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 -0.528229 -0.554913 1.480682 2 6 0 -0.849923 -1.327792 0.362436 3 6 0 -1.189724 1.369006 0.195137 4 6 0 -0.737770 0.835169 1.391309 5 1 0 0.015003 -0.977890 2.317986 6 1 0 -0.595962 -2.387780 0.335277 7 1 0 -1.184880 2.445710 0.042387 8 1 0 -0.392682 1.486939 2.190608 9 6 0 -2.086609 -0.918852 -0.411517 10 1 0 -2.975931 -1.142088 0.220820 11 1 0 -2.220150 -1.543961 -1.312812 12 6 0 -2.075249 0.583599 -0.753619 13 1 0 -3.104579 0.989102 -0.731646 14 1 0 -1.708441 0.756140 -1.782204 15 6 0 0.671144 0.744858 -0.939672 16 6 0 2.432088 -0.026172 0.329788 17 6 0 0.612263 -0.673954 -0.917009 18 1 0 0.305652 1.498875 -1.600905 19 1 0 3.472564 -0.018515 -0.016250 20 1 0 2.275537 -0.032132 1.416019 21 1 0 0.276659 -1.375277 -1.655445 22 8 0 1.770445 -1.161643 -0.259525 23 8 0 1.773214 1.176040 -0.221606 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9633258 1.0659657 0.9774582 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.4493518885 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex2\exo\endo ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999966 -0.001605 0.005953 -0.005525 Ang= -0.95 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.252362594529E-02 A.U. after 16 cycles NFock= 15 Conv=0.71D-08 -V/T= 0.9999 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 0.002619857 -0.001344232 -0.000801968 2 6 -0.005988452 -0.000091029 -0.003864510 3 6 -0.001968678 -0.004426877 -0.005193780 4 6 0.001466867 0.004167795 0.000148698 5 1 -0.000006507 0.000187297 0.000056208 6 1 -0.000188260 0.000281681 0.000148414 7 1 0.000761917 -0.000220130 0.000633155 8 1 0.000164012 -0.000103093 0.000514058 9 6 0.002634114 0.001194769 0.002002820 10 1 -0.000583620 -0.000268750 0.001186357 11 1 -0.000617004 0.002142906 0.001283843 12 6 -0.005267420 -0.001916207 0.004723603 13 1 -0.001230666 -0.000965801 -0.000477388 14 1 0.004602658 0.001066236 -0.002238965 15 6 0.016635511 -0.015345493 -0.004782940 16 6 -0.003240125 0.007698786 0.000336891 17 6 -0.007600656 0.014327862 0.000757990 18 1 0.002390540 0.001000401 0.000396440 19 1 -0.000371435 0.000128286 0.000129861 20 1 -0.000038808 0.000857940 -0.000071362 21 1 0.001821355 0.002002954 0.000712358 22 8 0.000563836 0.000745643 -0.000497496 23 8 -0.006559036 -0.011120943 0.004897713 ------------------------------------------------------------------- Cartesian Forces: Max 0.016635511 RMS 0.004360927 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017126899 RMS 0.001977782 Search for a saddle point. Step number 23 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 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.25218 -0.00552 0.00148 0.00500 0.00713 Eigenvalues --- 0.00945 0.01040 0.01234 0.01428 0.01491 Eigenvalues --- 0.01708 0.01764 0.01950 0.02137 0.02203 Eigenvalues --- 0.02315 0.02474 0.02770 0.03000 0.03187 Eigenvalues --- 0.03557 0.03684 0.04082 0.04420 0.04729 Eigenvalues --- 0.05098 0.05657 0.05717 0.05994 0.06458 Eigenvalues --- 0.06643 0.07499 0.07863 0.08652 0.08886 Eigenvalues --- 0.09797 0.10380 0.10603 0.13326 0.14072 Eigenvalues --- 0.15609 0.18123 0.18356 0.19447 0.21387 Eigenvalues --- 0.22545 0.22685 0.23593 0.23962 0.25389 Eigenvalues --- 0.26420 0.26954 0.27630 0.28081 0.28418 Eigenvalues --- 0.28748 0.30123 0.32699 0.36747 0.44446 Eigenvalues --- 0.49184 0.54823 0.66192 Eigenvectors required to have negative eigenvalues: R6 R18 R7 R2 A25 1 -0.52780 0.25046 0.20422 -0.18658 -0.17577 D38 A29 D36 R1 A32 1 -0.16797 -0.16745 -0.15343 0.15215 0.14872 RFO step: Lambda0=3.625236544D-04 Lambda=-5.67362442D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.892 Iteration 1 RMS(Cart)= 0.04865009 RMS(Int)= 0.00190608 Iteration 2 RMS(Cart)= 0.00205846 RMS(Int)= 0.00077075 Iteration 3 RMS(Cart)= 0.00000282 RMS(Int)= 0.00077074 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00077074 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63974 -0.00238 0.00000 -0.00818 -0.00825 2.63149 R2 2.66191 0.00029 0.00000 0.00074 0.00117 2.66308 R3 2.04849 -0.00014 0.00000 0.00159 0.00159 2.05008 R4 2.06042 -0.00031 0.00000 -0.00084 -0.00084 2.05958 R5 2.86319 -0.00098 0.00000 -0.00466 -0.00399 2.85920 R6 3.87393 0.00249 0.00000 0.08049 0.08046 3.95438 R7 2.61853 -0.00426 0.00000 -0.00078 -0.00029 2.61824 R8 2.05507 -0.00045 0.00000 0.00141 0.00141 2.05648 R9 2.86663 -0.00196 0.00000 -0.00621 -0.00618 2.86046 R10 2.05518 -0.00012 0.00000 -0.00059 -0.00059 2.05458 R11 2.10480 -0.00098 0.00000 -0.00137 -0.00137 2.10343 R12 2.08806 -0.00008 0.00000 -0.00439 -0.00309 2.08498 R13 2.91197 -0.00402 0.00000 0.00345 0.00412 2.91609 R14 5.64903 -0.00080 0.00000 -0.17187 -0.17318 5.47585 R15 2.09106 -0.00011 0.00000 0.00445 0.00445 2.09551 R16 2.08924 0.00203 0.00000 -0.00254 -0.00102 2.08822 R17 4.77036 0.00042 0.00000 0.15074 0.15027 4.92063 R18 2.68382 -0.01713 0.00000 -0.01749 -0.01883 2.66499 R19 2.01710 0.00140 0.00000 0.00313 0.00313 2.02023 R20 2.61582 0.00868 0.00000 0.02326 0.02303 2.63885 R21 2.07215 0.00011 0.00000 0.00033 0.00033 2.07249 R22 2.07392 -0.00034 0.00000 0.00050 0.00050 2.07442 R23 2.72170 0.00214 0.00000 0.00723 0.00760 2.72930 R24 2.79236 -0.00993 0.00000 -0.01735 -0.01708 2.77529 R25 2.02631 0.00148 0.00000 -0.00005 -0.00005 2.02625 R26 2.68016 0.00155 0.00000 -0.00432 -0.00435 2.67580 A1 2.04987 -0.00049 0.00000 0.00652 0.00574 2.05561 A2 2.11513 0.00029 0.00000 -0.00208 -0.00172 2.11342 A3 2.10437 0.00017 0.00000 -0.00580 -0.00537 2.09900 A4 2.09924 -0.00030 0.00000 0.00085 0.00082 2.10006 A5 2.03483 0.00034 0.00000 0.02687 0.02610 2.06093 A6 1.73037 0.00115 0.00000 -0.00890 -0.00859 1.72178 A7 2.02616 -0.00005 0.00000 -0.00212 -0.00269 2.02346 A8 1.69954 -0.00027 0.00000 -0.00036 -0.00016 1.69938 A9 1.74902 -0.00092 0.00000 -0.04138 -0.04154 1.70749 A10 2.09582 -0.00005 0.00000 0.00139 0.00162 2.09744 A11 2.13038 0.00112 0.00000 -0.00709 -0.00812 2.12226 A12 2.01237 -0.00088 0.00000 0.00012 0.00071 2.01308 A13 2.07542 -0.00068 0.00000 -0.00334 -0.00351 2.07191 A14 2.09160 0.00018 0.00000 -0.00028 -0.00012 2.09148 A15 2.10256 0.00045 0.00000 0.00198 0.00201 2.10457 A16 1.88348 -0.00118 0.00000 -0.00424 -0.00346 1.88002 A17 1.94187 0.00101 0.00000 -0.00633 -0.00466 1.93721 A18 1.95040 -0.00026 0.00000 0.01209 0.00899 1.95938 A19 1.82678 0.00032 0.00000 0.01156 0.01077 1.83755 A20 1.90429 0.00034 0.00000 -0.00280 -0.00191 1.90238 A21 1.95131 -0.00024 0.00000 -0.01024 -0.00947 1.94185 A22 1.17324 0.00011 0.00000 0.06583 0.06573 1.23898 A23 1.95010 0.00008 0.00000 0.01795 0.01524 1.96534 A24 1.91863 -0.00149 0.00000 -0.01276 -0.01186 1.90677 A25 1.88325 0.00370 0.00000 0.02385 0.02414 1.90739 A26 1.92414 0.00061 0.00000 -0.01107 -0.01039 1.91375 A27 1.94030 -0.00306 0.00000 -0.01048 -0.00910 1.93121 A28 1.84410 0.00020 0.00000 -0.00850 -0.00937 1.83473 A29 1.57233 -0.00096 0.00000 -0.08212 -0.08195 1.49038 A30 1.54150 0.00125 0.00000 0.05548 0.05517 1.59668 A31 1.00902 -0.00150 0.00000 -0.00913 -0.00577 1.00325 A32 2.74464 -0.00261 0.00000 -0.05365 -0.05377 2.69087 A33 2.34815 -0.00157 0.00000 -0.01336 -0.01551 2.33264 A34 1.91338 0.00105 0.00000 -0.00638 -0.00545 1.90793 A35 1.95403 0.00048 0.00000 -0.00147 -0.00222 1.95181 A36 2.03502 0.00000 0.00000 -0.00145 -0.00147 2.03355 A37 1.88839 0.00111 0.00000 -0.00118 -0.00123 1.88717 A38 1.87513 0.00038 0.00000 0.00605 0.00612 1.88125 A39 1.91258 0.00108 0.00000 -0.00552 -0.00553 1.90705 A40 1.88614 0.00007 0.00000 0.00343 0.00330 1.88945 A41 1.85865 -0.00300 0.00000 -0.00109 -0.00099 1.85767 A42 0.81481 0.00026 0.00000 0.02816 0.02760 0.84240 A43 1.93709 0.00106 0.00000 -0.01717 -0.01788 1.91922 A44 1.56876 0.00057 0.00000 -0.00411 -0.00468 1.56408 A45 1.75530 -0.00071 0.00000 -0.00404 -0.00277 1.75253 A46 1.90490 0.00045 0.00000 -0.03828 -0.03968 1.86521 A47 0.95441 -0.00003 0.00000 -0.01055 -0.00943 0.94498 A48 2.39653 -0.00026 0.00000 0.03166 0.03302 2.42956 A49 2.28550 -0.00137 0.00000 -0.00044 -0.00057 2.28493 A50 1.89343 -0.00006 0.00000 0.00782 0.00766 1.90109 A51 1.92830 0.00079 0.00000 0.00974 0.00978 1.93808 A52 1.86893 0.00117 0.00000 0.00025 0.00000 1.86893 A53 1.87040 0.00074 0.00000 0.00232 0.00149 1.87189 D1 3.01293 0.00008 0.00000 -0.03363 -0.03315 2.97979 D2 -0.66091 0.00007 0.00000 0.01694 0.01781 -0.64310 D3 1.19509 -0.00024 0.00000 -0.02773 -0.02770 1.16739 D4 0.04825 0.00028 0.00000 -0.02442 -0.02428 0.02396 D5 2.65759 0.00027 0.00000 0.02615 0.02667 2.68426 D6 -1.76960 -0.00004 0.00000 -0.01853 -0.01883 -1.78843 D7 -0.04941 0.00022 0.00000 0.01890 0.01895 -0.03046 D8 -3.01537 0.00048 0.00000 0.02921 0.02876 -2.98661 D9 2.91642 0.00003 0.00000 0.01014 0.01054 2.92696 D10 -0.04954 0.00029 0.00000 0.02045 0.02035 -0.02919 D11 -1.21377 0.00052 0.00000 -0.10490 -0.10484 -1.31860 D12 3.07471 0.00027 0.00000 -0.11295 -0.11327 2.96145 D13 0.87990 0.00002 0.00000 -0.10380 -0.10402 0.77588 D14 1.41806 0.00043 0.00000 -0.05604 -0.05551 1.36255 D15 -0.57665 0.00018 0.00000 -0.06409 -0.06394 -0.64059 D16 -2.77146 -0.00007 0.00000 -0.05494 -0.05469 -2.82616 D17 -3.05868 -0.00040 0.00000 -0.07973 -0.07873 -3.13741 D18 1.22980 -0.00065 0.00000 -0.08778 -0.08716 1.14263 D19 -0.96502 -0.00090 0.00000 -0.07863 -0.07792 -1.04294 D20 -2.54493 -0.00006 0.00000 -0.00048 0.00050 -2.54443 D21 -0.85281 -0.00031 0.00000 -0.03095 -0.03101 -0.88381 D22 3.08253 0.00054 0.00000 -0.02183 -0.02155 3.06098 D23 1.14818 -0.00033 0.00000 -0.03067 -0.03042 1.11776 D24 1.60203 0.00003 0.00000 0.00101 0.00186 1.60389 D25 -2.98903 -0.00022 0.00000 -0.02947 -0.02965 -3.01868 D26 0.94630 0.00063 0.00000 -0.02034 -0.02020 0.92611 D27 -0.98804 -0.00024 0.00000 -0.02918 -0.02906 -1.01711 D28 -0.46250 0.00038 0.00000 0.01342 0.01428 -0.44822 D29 1.22962 0.00013 0.00000 -0.01706 -0.01723 1.21239 D30 -1.11823 0.00098 0.00000 -0.00793 -0.00778 -1.12600 D31 -3.05257 0.00011 0.00000 -0.01677 -0.01664 -3.06922 D32 -2.94562 0.00044 0.00000 0.00154 0.00078 -2.94483 D33 0.01922 0.00015 0.00000 -0.00908 -0.00933 0.00989 D34 0.52734 -0.00009 0.00000 0.02162 0.02080 0.54814 D35 -2.79101 -0.00038 0.00000 0.01100 0.01068 -2.78033 D36 -0.25679 -0.00006 0.00000 -0.10252 -0.10227 -0.35907 D37 1.88535 -0.00028 0.00000 -0.11334 -0.11357 1.77178 D38 -2.39487 0.00121 0.00000 -0.11702 -0.11785 -2.51272 D39 -3.08174 -0.00069 0.00000 -0.08364 -0.08343 3.11802 D40 -0.93959 -0.00091 0.00000 -0.09446 -0.09473 -1.03431 D41 1.06338 0.00058 0.00000 -0.09814 -0.09901 0.96437 D42 -0.76127 -0.00064 0.00000 0.00013 0.00202 -0.75926 D43 -2.79105 0.00008 0.00000 0.00168 0.00231 -2.78875 D44 1.43303 -0.00040 0.00000 0.00338 0.00309 1.43612 D45 -0.40378 -0.00004 0.00000 0.13478 0.13508 -0.26871 D46 -2.54279 0.00138 0.00000 0.14653 0.14718 -2.39560 D47 1.70132 0.00261 0.00000 0.17027 0.17031 1.87163 D48 1.67762 -0.00145 0.00000 0.13518 0.13511 1.81273 D49 -0.46138 -0.00003 0.00000 0.14694 0.14721 -0.31417 D50 -2.50046 0.00121 0.00000 0.17068 0.17034 -2.33012 D51 -2.59339 -0.00099 0.00000 0.14173 0.14166 -2.45173 D52 1.55079 0.00043 0.00000 0.15348 0.15377 1.70456 D53 -0.48829 0.00167 0.00000 0.17722 0.17689 -0.31140 D54 0.71161 -0.00082 0.00000 -0.04021 -0.03941 0.67220 D55 -1.05422 -0.00193 0.00000 -0.05532 -0.05350 -1.10771 D56 3.00929 0.00003 0.00000 -0.07982 -0.08012 2.92917 D57 1.57446 -0.00153 0.00000 -0.05657 -0.05611 1.51835 D58 0.65063 0.00131 0.00000 0.02694 0.02654 0.67717 D59 -1.49344 0.00068 0.00000 -0.00474 -0.00312 -1.49657 D60 2.70231 0.00148 0.00000 0.01939 0.01957 2.72189 D61 1.38519 0.00163 0.00000 -0.03488 -0.03477 1.35042 D62 -2.31582 -0.00081 0.00000 -0.11482 -0.11490 -2.43072 D63 -1.11183 0.00058 0.00000 -0.05947 -0.05799 -1.16982 D64 -1.06504 0.00034 0.00000 0.03537 0.03612 -1.02893 D65 -0.19475 0.00086 0.00000 0.05551 0.05516 -0.13959 D66 0.84204 0.00133 0.00000 0.01080 0.01016 0.85220 D67 -2.97790 0.00069 0.00000 0.04446 0.04419 -2.93371 D68 -1.74675 -0.00081 0.00000 -0.05290 -0.05134 -1.79809 D69 -0.87646 -0.00029 0.00000 -0.03276 -0.03230 -0.90875 D70 0.16034 0.00019 0.00000 -0.07747 -0.07730 0.08304 D71 2.62358 -0.00046 0.00000 -0.04381 -0.04327 2.58031 D72 1.82735 -0.00098 0.00000 0.01170 0.01326 1.84061 D73 2.69764 -0.00046 0.00000 0.03184 0.03230 2.72995 D74 -2.54875 0.00001 0.00000 -0.01286 -0.01270 -2.56145 D75 -0.08550 -0.00063 0.00000 0.02079 0.02133 -0.06417 D76 2.41586 0.00105 0.00000 0.01393 0.01292 2.42877 D77 -0.03429 0.00023 0.00000 -0.01369 -0.01404 -0.04833 D78 -2.84791 0.00070 0.00000 0.03820 0.03884 -2.80907 D79 -2.20004 0.00024 0.00000 0.00585 0.00596 -2.19409 D80 1.84719 -0.00130 0.00000 0.01238 0.01250 1.85969 D81 -0.18885 -0.00029 0.00000 0.01175 0.01196 -0.17689 D82 2.15860 -0.00014 0.00000 0.00184 0.00191 2.16052 D83 -1.91514 0.00015 0.00000 0.00611 0.00617 -1.90897 D84 0.13847 -0.00013 0.00000 0.00083 0.00087 0.13934 D85 -1.86208 -0.00009 0.00000 -0.00144 -0.00177 -1.86386 D86 -2.45924 0.00024 0.00000 -0.00947 -0.00881 -2.46805 D87 0.17163 0.00074 0.00000 -0.01961 -0.02023 0.15139 D88 2.78275 -0.00060 0.00000 0.00252 0.00235 2.78511 Item Value Threshold Converged? Maximum Force 0.017127 0.000450 NO RMS Force 0.001978 0.000300 NO Maximum Displacement 0.226206 0.001800 NO RMS Displacement 0.048366 0.001200 NO Predicted change in Energy=-3.154499D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.638794 -1.320419 -1.591782 2 6 0 -2.246302 -1.326689 -1.584916 3 6 0 -3.520462 1.080960 -1.560462 4 6 0 -4.289911 -0.070632 -1.598249 5 1 0 -4.203947 -2.230476 -1.420588 6 1 0 -1.700972 -2.257234 -1.428242 7 1 0 -3.989275 2.046385 -1.380341 8 1 0 -5.366940 -0.021142 -1.458088 9 6 0 -1.525316 -0.263764 -2.384669 10 1 0 -1.595243 -0.543135 -3.459857 11 1 0 -0.446225 -0.260033 -2.154733 12 6 0 -2.144137 1.136118 -2.188107 13 1 0 -2.208620 1.655901 -3.165513 14 1 0 -1.485125 1.769872 -1.567488 15 6 0 -2.691320 0.671815 0.462189 16 6 0 -3.763794 -1.008068 1.624520 17 6 0 -1.937251 -0.511047 0.317204 18 1 0 -2.445454 1.711828 0.433679 19 1 0 -3.756494 -1.092723 2.717937 20 1 0 -4.592278 -1.501859 1.100297 21 1 0 -0.881839 -0.661426 0.202283 22 8 0 -2.509936 -1.522731 1.125604 23 8 0 -3.791025 0.420579 1.285304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392523 0.000000 3 C 2.404496 2.724125 0.000000 4 C 1.409242 2.398790 1.385512 0.000000 5 H 1.084855 2.162454 3.384127 2.168842 0.000000 6 H 2.158593 1.089883 3.804151 3.393042 2.503131 7 H 3.391594 3.802293 1.088244 2.149331 4.282433 8 H 2.166214 3.385103 2.152809 1.087238 2.497021 9 C 2.492384 1.513023 2.543267 2.880754 3.460126 10 H 2.875756 2.133832 3.154656 3.309090 3.716325 11 H 3.410839 2.168577 3.406223 3.888376 4.306053 12 C 2.936694 2.537656 1.513688 2.531506 4.020678 13 H 3.657937 3.375729 2.151203 3.125540 4.704255 14 H 3.766799 3.188791 2.148778 3.354881 4.839045 15 C 3.014216 2.895289 2.223958 2.711480 3.775736 16 C 3.233851 3.564376 3.816721 3.397326 3.310695 17 C 2.682268 2.092569 2.926888 3.065605 3.333807 18 H 3.836805 3.653351 2.351645 3.272295 4.698124 19 H 4.317334 4.566175 4.804716 4.467512 4.315331 20 H 2.861703 3.569966 3.859972 3.069526 2.652649 21 H 3.354659 2.344869 3.620153 3.899475 4.016470 22 O 2.949480 2.730357 3.874960 3.563183 3.139055 23 O 3.366284 3.698280 2.933886 2.967330 3.810570 6 7 8 9 10 6 H 0.000000 7 H 4.874398 0.000000 8 H 4.294220 2.485693 0.000000 9 C 2.218002 3.523713 3.959229 0.000000 10 H 2.660220 4.094068 4.301774 1.113089 0.000000 11 H 2.467993 4.297958 4.975522 1.103322 1.761742 12 C 3.505514 2.210341 3.501234 1.543128 2.176815 13 H 4.311431 2.551480 3.962671 2.182139 2.301875 14 H 4.035289 2.526312 4.276469 2.192048 2.990517 15 C 3.624065 2.639895 3.365501 3.215505 4.249698 16 C 3.890374 4.290654 3.612004 4.651707 5.547041 17 C 2.480237 3.692279 3.892870 2.744259 3.792649 18 H 4.446848 2.405406 3.888065 3.562682 4.579011 19 H 4.772007 5.167597 4.602282 5.630445 6.567967 20 H 3.914557 4.371180 3.055807 4.804595 5.540431 21 H 2.424085 4.415099 4.825238 2.695277 3.732855 22 O 2.777777 4.605082 4.134332 3.857005 4.777313 23 O 4.347681 3.128611 3.194499 4.366974 5.316649 11 12 13 14 15 11 H 0.000000 12 C 2.198467 0.000000 13 H 2.792581 1.108897 0.000000 14 H 2.354715 1.105038 1.757873 0.000000 15 C 3.571704 2.745734 3.789675 2.603886 0.000000 16 C 5.084150 4.664435 5.697343 4.806059 2.307211 17 C 2.897696 3.005418 4.110793 2.993171 1.410250 18 H 3.819035 2.701110 3.607409 2.220421 1.069060 19 H 5.949299 5.624650 6.675764 5.631912 3.055583 20 H 5.415451 4.875030 5.818110 5.241727 2.957311 21 H 2.430310 3.246310 4.297953 3.067125 2.262588 22 O 4.076018 4.264266 5.348660 4.375410 2.299794 23 O 4.846109 3.910092 4.882601 3.908476 1.396420 16 17 18 19 20 16 C 0.000000 17 C 2.300514 0.000000 18 H 3.248686 2.283202 0.000000 19 H 1.096713 3.067818 3.847358 0.000000 20 H 1.097737 2.940088 3.921865 1.866195 0.000000 21 H 3.232426 1.072247 2.851451 3.844238 3.908978 22 O 1.444283 1.415974 3.308367 2.067447 2.082600 23 O 1.468619 2.289459 2.050159 2.084157 2.090933 21 22 23 21 H 0.000000 22 O 2.060356 0.000000 23 O 3.287405 2.333054 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 -0.546017 -0.584567 1.484062 2 6 0 -0.891438 -1.337568 0.364780 3 6 0 -1.129682 1.371926 0.213994 4 6 0 -0.690237 0.814993 1.404102 5 1 0 -0.021381 -1.033224 2.320945 6 1 0 -0.657232 -2.401186 0.323438 7 1 0 -1.076431 2.448064 0.061135 8 1 0 -0.297700 1.445423 2.198179 9 6 0 -2.081253 -0.889593 -0.455522 10 1 0 -3.002391 -1.164426 0.105672 11 1 0 -2.140710 -1.449678 -1.404253 12 6 0 -2.080010 0.633399 -0.703996 13 1 0 -3.104979 1.034211 -0.568198 14 1 0 -1.820009 0.856644 -1.754554 15 6 0 0.653050 0.728701 -0.949674 16 6 0 2.421320 -0.022634 0.327801 17 6 0 0.613093 -0.680883 -0.932909 18 1 0 0.311487 1.468426 -1.641796 19 1 0 3.463789 -0.018714 -0.012816 20 1 0 2.260604 -0.030247 1.413682 21 1 0 0.274166 -1.382648 -1.669366 22 8 0 1.760930 -1.164863 -0.259696 23 8 0 1.763799 1.167951 -0.226290 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9548334 1.0717932 0.9838572 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.6138668675 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex2\exo\endo ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999961 -0.007108 -0.001893 0.004844 Ang= -1.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.478492858070E-02 A.U. after 16 cycles NFock= 15 Conv=0.61D-08 -V/T= 0.9999 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 0.003472350 -0.001465053 -0.000269421 2 6 -0.004599933 -0.000082375 -0.003832293 3 6 -0.001802341 -0.003856915 -0.004211978 4 6 0.001058858 0.004349089 -0.000106873 5 1 0.000047030 0.000044853 0.000078770 6 1 -0.000192948 0.000259772 0.000074252 7 1 0.000514936 -0.000245598 0.000253695 8 1 0.000101420 -0.000070708 0.000142287 9 6 -0.000560007 0.000722813 0.001466535 10 1 -0.000166141 -0.000315045 0.000857960 11 1 0.000419610 0.001483303 0.000486147 12 6 -0.002237056 -0.001074995 0.002403884 13 1 -0.001255763 -0.000850811 -0.000081508 14 1 0.002530287 0.000852342 -0.000804589 15 6 0.010292720 -0.011745494 -0.000130909 16 6 -0.001896539 0.005411226 -0.000239843 17 6 -0.004561969 0.010518918 0.002704797 18 1 0.001139257 0.000591896 -0.000183180 19 1 -0.000275096 0.000218058 0.000069758 20 1 -0.000042298 0.000594876 0.000022688 21 1 0.000963819 0.000496212 -0.000247883 22 8 0.000838612 0.000350578 -0.000895285 23 8 -0.003788809 -0.006186944 0.002442988 ------------------------------------------------------------------- Cartesian Forces: Max 0.011745494 RMS 0.002983841 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011213090 RMS 0.001348542 Search for a saddle point. Step number 24 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 21 22 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.23111 0.00076 0.00143 0.00479 0.00706 Eigenvalues --- 0.00955 0.01030 0.01251 0.01419 0.01473 Eigenvalues --- 0.01648 0.01776 0.01825 0.02142 0.02196 Eigenvalues --- 0.02263 0.02474 0.02736 0.02994 0.03087 Eigenvalues --- 0.03569 0.03681 0.04128 0.04462 0.04775 Eigenvalues --- 0.05110 0.05643 0.05692 0.05950 0.06438 Eigenvalues --- 0.06817 0.07399 0.07893 0.08648 0.08868 Eigenvalues --- 0.09884 0.10432 0.10600 0.13368 0.14251 Eigenvalues --- 0.15930 0.18233 0.18471 0.19718 0.21668 Eigenvalues --- 0.22663 0.22703 0.23682 0.24176 0.25539 Eigenvalues --- 0.26431 0.26953 0.27636 0.28087 0.28424 Eigenvalues --- 0.28758 0.30882 0.32935 0.38023 0.44539 Eigenvalues --- 0.49252 0.55032 0.66590 Eigenvectors required to have negative eigenvalues: R6 R18 R7 R2 A29 1 -0.53844 0.22952 0.20556 -0.17831 -0.17628 A25 D38 R1 A32 D58 1 -0.15622 -0.15578 0.14830 0.14638 -0.14441 RFO step: Lambda0=3.246274904D-04 Lambda=-2.06953274D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04714642 RMS(Int)= 0.00196560 Iteration 2 RMS(Cart)= 0.00237926 RMS(Int)= 0.00063897 Iteration 3 RMS(Cart)= 0.00000393 RMS(Int)= 0.00063896 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00063896 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63149 -0.00285 0.00000 -0.00213 -0.00211 2.62937 R2 2.66308 0.00096 0.00000 -0.00129 -0.00104 2.66204 R3 2.05008 -0.00005 0.00000 -0.00006 -0.00006 2.05001 R4 2.05958 -0.00031 0.00000 0.00106 0.00106 2.06064 R5 2.85920 -0.00103 0.00000 -0.00681 -0.00654 2.85266 R6 3.95438 0.00324 0.00000 -0.03572 -0.03604 3.91834 R7 2.61824 -0.00398 0.00000 -0.00276 -0.00254 2.61570 R8 2.05648 -0.00040 0.00000 -0.00032 -0.00032 2.05616 R9 2.86046 -0.00183 0.00000 -0.00868 -0.00874 2.85172 R10 2.05458 -0.00009 0.00000 -0.00092 -0.00092 2.05366 R11 2.10343 -0.00074 0.00000 -0.00266 -0.00266 2.10078 R12 2.08498 0.00058 0.00000 0.00958 0.01008 2.09506 R13 2.91609 -0.00296 0.00000 -0.00156 -0.00077 2.91532 R14 5.47585 -0.00033 0.00000 -0.07905 -0.07938 5.39647 R15 2.09551 -0.00025 0.00000 0.00008 0.00008 2.09559 R16 2.08822 0.00197 0.00000 -0.00023 0.00108 2.08930 R17 4.92063 0.00075 0.00000 0.09892 0.09844 5.01908 R18 2.66499 -0.01121 0.00000 -0.02353 -0.02507 2.63991 R19 2.02023 0.00084 0.00000 0.00470 0.00470 2.02493 R20 2.63885 0.00411 0.00000 0.02572 0.02541 2.66426 R21 2.07249 0.00005 0.00000 0.00058 0.00058 2.07307 R22 2.07442 -0.00025 0.00000 0.00029 0.00029 2.07471 R23 2.72930 0.00168 0.00000 0.02061 0.02109 2.75039 R24 2.77529 -0.00668 0.00000 -0.04428 -0.04386 2.73143 R25 2.02625 0.00091 0.00000 0.00694 0.00694 2.03319 R26 2.67580 0.00038 0.00000 0.00684 0.00682 2.68262 A1 2.05561 -0.00014 0.00000 -0.00358 -0.00406 2.05155 A2 2.11342 0.00003 0.00000 0.00004 0.00031 2.11372 A3 2.09900 0.00013 0.00000 0.00402 0.00423 2.10323 A4 2.10006 -0.00022 0.00000 -0.00703 -0.00698 2.09308 A5 2.06093 0.00002 0.00000 0.00157 0.00174 2.06267 A6 1.72178 0.00131 0.00000 0.01868 0.01894 1.74072 A7 2.02346 0.00012 0.00000 -0.00093 -0.00112 2.02234 A8 1.69938 -0.00049 0.00000 -0.00737 -0.00696 1.69242 A9 1.70749 -0.00068 0.00000 0.00200 0.00100 1.70849 A10 2.09744 -0.00005 0.00000 -0.00101 -0.00097 2.09647 A11 2.12226 0.00086 0.00000 -0.00587 -0.00642 2.11584 A12 2.01308 -0.00067 0.00000 -0.00262 -0.00257 2.01051 A13 2.07191 -0.00068 0.00000 -0.00583 -0.00612 2.06579 A14 2.09148 0.00024 0.00000 0.00218 0.00233 2.09381 A15 2.10457 0.00040 0.00000 0.00491 0.00501 2.10959 A16 1.88002 -0.00064 0.00000 -0.01119 -0.01082 1.86920 A17 1.93721 0.00049 0.00000 0.01771 0.01788 1.95509 A18 1.95938 -0.00010 0.00000 0.00909 0.00821 1.96759 A19 1.83755 -0.00001 0.00000 -0.00176 -0.00183 1.83572 A20 1.90238 0.00026 0.00000 0.00783 0.00798 1.91036 A21 1.94185 -0.00003 0.00000 -0.02220 -0.02180 1.92005 A22 1.23898 0.00040 0.00000 0.02042 0.01932 1.25830 A23 1.96534 -0.00001 0.00000 -0.00503 -0.00664 1.95870 A24 1.90677 -0.00145 0.00000 -0.02443 -0.02421 1.88256 A25 1.90739 0.00250 0.00000 0.01654 0.01653 1.92392 A26 1.91375 0.00060 0.00000 -0.00516 -0.00521 1.90854 A27 1.93121 -0.00209 0.00000 -0.00497 -0.00356 1.92765 A28 1.83473 0.00048 0.00000 0.02474 0.02444 1.85917 A29 1.49038 0.00020 0.00000 -0.04708 -0.04764 1.44274 A30 1.59668 0.00065 0.00000 0.06779 0.06713 1.66381 A31 1.00325 -0.00068 0.00000 -0.03989 -0.03786 0.96539 A32 2.69087 -0.00228 0.00000 -0.07874 -0.07857 2.61230 A33 2.33264 -0.00101 0.00000 -0.01347 -0.01381 2.31883 A34 1.90793 0.00137 0.00000 0.00522 0.00657 1.91450 A35 1.95181 -0.00022 0.00000 0.00569 0.00463 1.95644 A36 2.03355 0.00000 0.00000 -0.00192 -0.00195 2.03160 A37 1.88717 0.00075 0.00000 -0.00517 -0.00515 1.88202 A38 1.88125 0.00003 0.00000 0.00583 0.00595 1.88721 A39 1.90705 0.00068 0.00000 -0.00462 -0.00476 1.90229 A40 1.88945 -0.00004 0.00000 0.00458 0.00436 1.89381 A41 1.85767 -0.00161 0.00000 0.00180 0.00202 1.85969 A42 0.84240 0.00005 0.00000 0.02102 0.02148 0.86389 A43 1.91922 0.00079 0.00000 -0.00834 -0.00923 1.90999 A44 1.56408 -0.00013 0.00000 0.00267 0.00203 1.56610 A45 1.75253 -0.00038 0.00000 0.02579 0.02735 1.77988 A46 1.86521 0.00049 0.00000 -0.05794 -0.05960 1.80562 A47 0.94498 -0.00034 0.00000 0.02345 0.02480 0.96978 A48 2.42956 -0.00025 0.00000 0.07095 0.07286 2.50241 A49 2.28493 -0.00050 0.00000 -0.00429 -0.00378 2.28115 A50 1.90109 -0.00016 0.00000 -0.00646 -0.00666 1.89443 A51 1.93808 0.00047 0.00000 0.00195 0.00166 1.93974 A52 1.86893 0.00029 0.00000 -0.00295 -0.00324 1.86569 A53 1.87189 0.00005 0.00000 -0.00028 -0.00138 1.87051 D1 2.97979 0.00036 0.00000 0.00046 0.00048 2.98027 D2 -0.64310 0.00019 0.00000 -0.01430 -0.01401 -0.65712 D3 1.16739 0.00017 0.00000 -0.00056 -0.00111 1.16628 D4 0.02396 0.00024 0.00000 -0.00291 -0.00289 0.02108 D5 2.68426 0.00008 0.00000 -0.01767 -0.01738 2.66688 D6 -1.78843 0.00006 0.00000 -0.00393 -0.00447 -1.79291 D7 -0.03046 -0.00010 0.00000 0.01213 0.01194 -0.01852 D8 -2.98661 0.00011 0.00000 0.00404 0.00393 -2.98268 D9 2.92696 0.00000 0.00000 0.01504 0.01486 2.94182 D10 -0.02919 0.00021 0.00000 0.00695 0.00685 -0.02234 D11 -1.31860 0.00040 0.00000 -0.04192 -0.04196 -1.36056 D12 2.96145 0.00051 0.00000 -0.04281 -0.04293 2.91851 D13 0.77588 0.00024 0.00000 -0.03407 -0.03427 0.74161 D14 1.36255 0.00014 0.00000 -0.05776 -0.05752 1.30503 D15 -0.64059 0.00026 0.00000 -0.05864 -0.05850 -0.69908 D16 -2.82616 -0.00001 0.00000 -0.04991 -0.04983 -2.87599 D17 -3.13741 -0.00074 0.00000 -0.06533 -0.06519 3.08058 D18 1.14263 -0.00063 0.00000 -0.06621 -0.06616 1.07647 D19 -1.04294 -0.00090 0.00000 -0.05748 -0.05750 -1.10043 D20 -2.54443 -0.00008 0.00000 0.01090 0.01153 -2.53289 D21 -0.88381 -0.00008 0.00000 -0.05530 -0.05518 -0.93899 D22 3.06098 0.00027 0.00000 -0.04899 -0.04887 3.01211 D23 1.11776 -0.00015 0.00000 -0.05317 -0.05296 1.06481 D24 1.60389 -0.00005 0.00000 0.01550 0.01595 1.61984 D25 -3.01868 -0.00005 0.00000 -0.05070 -0.05076 -3.06944 D26 0.92611 0.00031 0.00000 -0.04439 -0.04445 0.88166 D27 -1.01711 -0.00012 0.00000 -0.04856 -0.04853 -1.06564 D28 -0.44822 0.00009 0.00000 0.01766 0.01844 -0.42978 D29 1.21239 0.00009 0.00000 -0.04854 -0.04827 1.16412 D30 -1.12600 0.00044 0.00000 -0.04223 -0.04196 -1.16797 D31 -3.06922 0.00002 0.00000 -0.04640 -0.04605 -3.11527 D32 -2.94483 0.00040 0.00000 0.01168 0.01169 -2.93314 D33 0.00989 0.00016 0.00000 0.01952 0.01947 0.02936 D34 0.54814 0.00006 0.00000 0.04421 0.04411 0.59225 D35 -2.78033 -0.00017 0.00000 0.05205 0.05188 -2.72844 D36 -0.35907 0.00013 0.00000 -0.09091 -0.09051 -0.44958 D37 1.77178 -0.00014 0.00000 -0.11825 -0.11797 1.65381 D38 -2.51272 0.00100 0.00000 -0.09309 -0.09335 -2.60607 D39 3.11802 -0.00029 0.00000 -0.06020 -0.05995 3.05807 D40 -1.03431 -0.00056 0.00000 -0.08754 -0.08741 -1.12173 D41 0.96437 0.00058 0.00000 -0.06238 -0.06279 0.90158 D42 -0.75926 -0.00052 0.00000 0.03049 0.03130 -0.72796 D43 -2.78875 -0.00001 0.00000 0.03593 0.03628 -2.75247 D44 1.43612 -0.00030 0.00000 0.03908 0.03893 1.47506 D45 -0.26871 -0.00051 0.00000 0.07941 0.07929 -0.18942 D46 -2.39560 0.00092 0.00000 0.11775 0.11790 -2.27770 D47 1.87163 0.00119 0.00000 0.09362 0.09336 1.96499 D48 1.81273 -0.00119 0.00000 0.07630 0.07625 1.88899 D49 -0.31417 0.00024 0.00000 0.11464 0.11486 -0.19930 D50 -2.33012 0.00051 0.00000 0.09051 0.09032 -2.23980 D51 -2.45173 -0.00106 0.00000 0.06621 0.06638 -2.38535 D52 1.70456 0.00037 0.00000 0.10455 0.10499 1.80955 D53 -0.31140 0.00064 0.00000 0.08042 0.08045 -0.23095 D54 0.67220 -0.00069 0.00000 -0.04061 -0.04042 0.63178 D55 -1.10771 -0.00134 0.00000 -0.08103 -0.07943 -1.18714 D56 2.92917 -0.00044 0.00000 -0.11079 -0.11012 2.81905 D57 1.51835 -0.00106 0.00000 -0.07932 -0.07948 1.43886 D58 0.67717 0.00131 0.00000 0.02945 0.02930 0.70647 D59 -1.49657 0.00101 0.00000 0.02769 0.02861 -1.46795 D60 2.72189 0.00109 0.00000 0.02215 0.02251 2.74440 D61 1.35042 0.00085 0.00000 -0.05251 -0.05273 1.29769 D62 -2.43072 -0.00072 0.00000 -0.10946 -0.11100 -2.54172 D63 -1.16982 0.00010 0.00000 -0.08426 -0.08193 -1.25175 D64 -1.02893 0.00055 0.00000 0.05699 0.05714 -0.97179 D65 -0.13959 0.00079 0.00000 0.06579 0.06505 -0.07453 D66 0.85220 0.00084 0.00000 0.04955 0.04827 0.90048 D67 -2.93371 0.00069 0.00000 0.03412 0.03301 -2.90069 D68 -1.79809 -0.00014 0.00000 0.01992 0.02138 -1.77671 D69 -0.90875 0.00010 0.00000 0.02872 0.02930 -0.87945 D70 0.08304 0.00015 0.00000 0.01248 0.01252 0.09556 D71 2.58031 0.00001 0.00000 -0.00295 -0.00274 2.57757 D72 1.84061 -0.00061 0.00000 0.02346 0.02521 1.86581 D73 2.72995 -0.00037 0.00000 0.03226 0.03313 2.76307 D74 -2.56145 -0.00032 0.00000 0.01602 0.01634 -2.54511 D75 -0.06417 -0.00046 0.00000 0.00059 0.00108 -0.06309 D76 2.42877 0.00061 0.00000 0.02466 0.02278 2.45155 D77 -0.04833 0.00016 0.00000 -0.01002 -0.01033 -0.05867 D78 -2.80907 0.00016 0.00000 -0.00136 -0.00146 -2.81053 D79 -2.19409 0.00020 0.00000 -0.01957 -0.01943 -2.21352 D80 1.85969 -0.00078 0.00000 -0.01039 -0.01024 1.84946 D81 -0.17689 -0.00021 0.00000 -0.01441 -0.01402 -0.19091 D82 2.16052 -0.00003 0.00000 0.01208 0.01208 2.17260 D83 -1.90897 -0.00004 0.00000 0.01648 0.01644 -1.89252 D84 0.13934 -0.00011 0.00000 0.01434 0.01414 0.15348 D85 -1.86386 -0.00022 0.00000 0.00699 0.00665 -1.85721 D86 -2.46805 0.00003 0.00000 0.01444 0.01473 -2.45332 D87 0.15139 0.00043 0.00000 0.00734 0.00661 0.15800 D88 2.78511 -0.00002 0.00000 -0.00658 -0.00690 2.77820 Item Value Threshold Converged? Maximum Force 0.011213 0.000450 NO RMS Force 0.001349 0.000300 NO Maximum Displacement 0.221023 0.001800 NO RMS Displacement 0.047111 0.001200 NO Predicted change in Energy=-1.181747D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.628920 -1.329607 -1.610667 2 6 0 -2.237792 -1.317434 -1.585724 3 6 0 -3.527077 1.065270 -1.527025 4 6 0 -4.291708 -0.086722 -1.591644 5 1 0 -4.183866 -2.251778 -1.474761 6 1 0 -1.688037 -2.248905 -1.447167 7 1 0 -3.999003 2.022705 -1.316058 8 1 0 -5.369865 -0.048434 -1.460740 9 6 0 -1.520296 -0.237934 -2.359454 10 1 0 -1.539601 -0.535632 -3.430361 11 1 0 -0.445553 -0.180404 -2.093486 12 6 0 -2.178655 1.148052 -2.199471 13 1 0 -2.324926 1.603085 -3.200119 14 1 0 -1.512824 1.829469 -1.638479 15 6 0 -2.629266 0.643069 0.459196 16 6 0 -3.791918 -0.963624 1.619814 17 6 0 -1.927861 -0.556805 0.318162 18 1 0 -2.328493 1.671080 0.428586 19 1 0 -3.800910 -1.057982 2.712732 20 1 0 -4.632563 -1.422711 1.083234 21 1 0 -0.873497 -0.745362 0.216357 22 8 0 -2.547509 -1.540399 1.132894 23 8 0 -3.750522 0.443084 1.290165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391405 0.000000 3 C 2.398501 2.709794 0.000000 4 C 1.408693 2.394423 1.384168 0.000000 5 H 1.084820 2.161600 3.381851 2.170890 0.000000 6 H 2.153803 1.090443 3.791069 3.387479 2.495983 7 H 3.385522 3.785646 1.088073 2.147395 4.281422 8 H 2.166742 3.381696 2.154205 1.086749 2.502302 9 C 2.489725 1.509563 2.533467 2.879779 3.454397 10 H 2.882176 2.121643 3.183652 3.340134 3.709672 11 H 3.418713 2.182379 3.371702 3.879887 4.318378 12 C 2.930658 2.541418 1.509066 2.521728 4.013094 13 H 3.581542 3.338158 2.129239 3.051372 4.614379 14 H 3.802420 3.229762 2.157230 3.375823 4.880354 15 C 3.029041 2.859812 2.220224 2.739024 3.812757 16 C 3.255230 3.579939 3.753552 3.366335 3.374813 17 C 2.685368 2.073498 2.931439 3.075079 3.343212 18 H 3.854061 3.605120 2.372345 3.320453 4.738561 19 H 4.335336 4.581199 4.749603 4.439807 4.371145 20 H 2.876295 3.587388 3.771684 3.009323 2.726174 21 H 3.357337 2.331537 3.655032 3.922607 4.010949 22 O 2.956520 2.745273 3.850225 3.546621 3.159683 23 O 3.401772 3.695743 2.893718 2.979665 3.885214 6 7 8 9 10 6 H 0.000000 7 H 4.858437 0.000000 8 H 4.289302 2.487934 0.000000 9 C 2.214590 3.513283 3.957623 0.000000 10 H 2.624956 4.130863 4.334477 1.111683 0.000000 11 H 2.498037 4.252657 4.966551 1.108657 1.763621 12 C 3.513685 2.204337 3.487280 1.542721 2.181347 13 H 4.279754 2.555054 3.876159 2.177958 2.289948 14 H 4.086616 2.514435 4.293586 2.189524 2.967366 15 C 3.589379 2.632699 3.416902 3.154484 4.207774 16 C 3.935052 4.192898 3.580126 4.639124 5.546204 17 C 2.457051 3.689740 3.907726 2.727163 3.768636 18 H 4.392598 2.440906 3.971929 3.474289 4.514798 19 H 4.815319 5.075532 4.571507 5.621455 6.566884 20 H 3.969353 4.246045 2.983967 4.789782 5.543092 21 H 2.385671 4.447391 4.849298 2.703819 3.712982 22 O 2.810230 4.560692 4.113222 3.866275 4.780035 23 O 4.358169 3.057670 3.229759 4.330984 5.303719 11 12 13 14 15 11 H 0.000000 12 C 2.186246 0.000000 13 H 2.817359 1.108940 0.000000 14 H 2.320709 1.105610 1.774677 0.000000 15 C 3.458742 2.743460 3.795371 2.655980 0.000000 16 C 5.059663 4.652820 5.654363 4.859230 2.297881 17 C 2.855689 3.050887 4.147419 3.113680 1.396981 18 H 3.651617 2.683783 3.629344 2.227815 1.071545 19 H 5.926913 5.623881 6.649934 5.701382 3.056918 20 H 5.400549 4.838041 5.729550 5.264710 2.944498 21 H 2.416131 3.335368 4.392512 3.237115 2.251541 22 O 4.083789 4.297497 5.357802 4.484093 2.286500 23 O 4.770813 3.891698 4.851864 3.937806 1.409865 16 17 18 19 20 16 C 0.000000 17 C 2.309655 0.000000 18 H 3.240726 2.266313 0.000000 19 H 1.097021 3.081146 3.851379 0.000000 20 H 1.097890 2.941180 3.912652 1.865459 0.000000 21 H 3.245691 1.075919 2.828648 3.859970 3.916740 22 O 1.455443 1.419580 3.295090 2.073555 2.088963 23 O 1.445410 2.294921 2.066993 2.068679 2.074128 21 22 23 21 H 0.000000 22 O 2.067472 0.000000 23 O 3.292832 2.325119 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 -0.571200 -0.603434 1.484540 2 6 0 -0.901067 -1.333645 0.347004 3 6 0 -1.094800 1.366229 0.219994 4 6 0 -0.685580 0.798854 1.414374 5 1 0 -0.082126 -1.074415 2.330600 6 1 0 -0.685458 -2.401722 0.304723 7 1 0 -1.008624 2.440165 0.067880 8 1 0 -0.300584 1.415958 2.221830 9 6 0 -2.066817 -0.863383 -0.488854 10 1 0 -2.994149 -1.182076 0.034910 11 1 0 -2.101996 -1.368967 -1.474890 12 6 0 -2.084619 0.667404 -0.679551 13 1 0 -3.095274 1.055830 -0.439867 14 1 0 -1.890423 0.927222 -1.736507 15 6 0 0.642547 0.676383 -0.977975 16 6 0 2.409931 0.027679 0.339520 17 6 0 0.622481 -0.719173 -0.918153 18 1 0 0.290708 1.379853 -1.705675 19 1 0 3.459375 0.032735 0.019995 20 1 0 2.229135 0.050254 1.422186 21 1 0 0.306918 -1.448074 -1.643911 22 8 0 1.778944 -1.157842 -0.221468 23 8 0 1.751961 1.166811 -0.259365 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9558258 1.0733087 0.9888559 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.8457299275 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex2\exo\endo ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000285 0.001339 0.000415 Ang= 0.16 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.546684706563E-02 A.U. after 16 cycles NFock= 15 Conv=0.94D-08 -V/T= 0.9999 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 -0.000803116 0.000082256 0.000022992 2 6 -0.000191693 -0.002053483 -0.000468325 3 6 -0.001452145 0.000772547 -0.000913171 4 6 -0.000239386 -0.000376198 0.000538460 5 1 -0.000153852 0.000113012 0.000279335 6 1 0.000161734 -0.000123247 -0.000372395 7 1 0.000088679 0.000139410 0.000809957 8 1 0.000060874 -0.000001826 0.000662410 9 6 0.004310610 0.002118186 0.000105392 10 1 0.000069116 0.000476101 -0.000261714 11 1 -0.001876857 -0.000848663 0.000395846 12 6 -0.001710622 -0.002620780 0.001256049 13 1 0.000744063 0.000708592 -0.000321848 14 1 0.000978923 0.000930321 -0.001611103 15 6 -0.002120049 0.002215340 0.000289169 16 6 0.001472987 -0.005166683 0.000659949 17 6 -0.000135111 -0.001796803 0.002389741 18 1 -0.000576816 -0.000140017 0.000380970 19 1 -0.000009058 -0.000451436 0.000261419 20 1 -0.000011357 -0.000555573 -0.000001017 21 1 -0.000057133 0.000013668 0.000393271 22 8 -0.001220568 0.000868149 -0.001169057 23 8 0.002670779 0.005697127 -0.003326330 ------------------------------------------------------------------- Cartesian Forces: Max 0.005697127 RMS 0.001515851 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005503570 RMS 0.000675588 Search for a saddle point. Step number 25 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 21 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.22624 -0.00200 0.00137 0.00510 0.00701 Eigenvalues --- 0.00965 0.01036 0.01250 0.01436 0.01455 Eigenvalues --- 0.01701 0.01784 0.01985 0.02140 0.02196 Eigenvalues --- 0.02313 0.02482 0.02754 0.03007 0.03138 Eigenvalues --- 0.03562 0.03727 0.04147 0.04471 0.04792 Eigenvalues --- 0.05097 0.05674 0.05702 0.05934 0.06447 Eigenvalues --- 0.06814 0.07459 0.07903 0.08664 0.08886 Eigenvalues --- 0.09868 0.10407 0.10590 0.13430 0.14344 Eigenvalues --- 0.15936 0.18210 0.18430 0.19763 0.21700 Eigenvalues --- 0.22665 0.22709 0.23681 0.24206 0.25546 Eigenvalues --- 0.26434 0.26952 0.27635 0.28090 0.28419 Eigenvalues --- 0.28760 0.31010 0.33133 0.38172 0.44554 Eigenvalues --- 0.49271 0.55075 0.66649 Eigenvectors required to have negative eigenvalues: R6 R18 R7 A29 R2 1 -0.53469 0.23330 0.20899 -0.18259 -0.17209 D38 D58 R1 A25 A32 1 -0.15850 -0.15160 0.14619 -0.14234 0.14130 RFO step: Lambda0=1.373115258D-06 Lambda=-2.96191213D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06537837 RMS(Int)= 0.00261326 Iteration 2 RMS(Cart)= 0.00318475 RMS(Int)= 0.00109271 Iteration 3 RMS(Cart)= 0.00000597 RMS(Int)= 0.00109270 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00109270 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62937 0.00113 0.00000 0.00159 0.00130 2.63067 R2 2.66204 0.00023 0.00000 0.00029 0.00102 2.66306 R3 2.05001 0.00002 0.00000 0.00161 0.00161 2.05162 R4 2.06064 0.00014 0.00000 0.00018 0.00018 2.06082 R5 2.85266 0.00148 0.00000 0.00947 0.00996 2.86262 R6 3.91834 -0.00014 0.00000 0.04449 0.04341 3.96175 R7 2.61570 0.00041 0.00000 0.00897 0.00995 2.62564 R8 2.05616 0.00024 0.00000 0.00146 0.00146 2.05762 R9 2.85172 0.00147 0.00000 -0.00484 -0.00448 2.84724 R10 2.05366 0.00002 0.00000 0.00003 0.00003 2.05369 R11 2.10078 0.00012 0.00000 -0.00009 -0.00009 2.10069 R12 2.09506 -0.00131 0.00000 -0.00629 -0.00525 2.08981 R13 2.91532 0.00026 0.00000 0.00400 0.00448 2.91980 R14 5.39647 0.00006 0.00000 -0.12384 -0.12491 5.27156 R15 2.09559 0.00048 0.00000 0.00664 0.00664 2.10223 R16 2.08930 0.00034 0.00000 0.00720 0.00937 2.09867 R17 5.01908 -0.00017 0.00000 0.12829 0.12808 5.14715 R18 2.63991 0.00194 0.00000 -0.00187 -0.00404 2.63587 R19 2.02493 -0.00031 0.00000 -0.00121 -0.00121 2.02372 R20 2.66426 -0.00302 0.00000 -0.02062 -0.02102 2.64324 R21 2.07307 0.00030 0.00000 -0.00027 -0.00027 2.07280 R22 2.07471 0.00024 0.00000 0.00085 0.00085 2.07556 R23 2.75039 -0.00205 0.00000 -0.02595 -0.02520 2.72519 R24 2.73143 0.00550 0.00000 0.07016 0.07088 2.80231 R25 2.03319 -0.00010 0.00000 -0.00448 -0.00448 2.02872 R26 2.68262 -0.00122 0.00000 -0.01269 -0.01291 2.66971 A1 2.05155 0.00005 0.00000 0.00366 0.00223 2.05378 A2 2.11372 0.00010 0.00000 -0.00185 -0.00131 2.11241 A3 2.10323 -0.00019 0.00000 -0.00584 -0.00514 2.09809 A4 2.09308 0.00001 0.00000 -0.00168 -0.00090 2.09219 A5 2.06267 0.00044 0.00000 0.03682 0.03570 2.09836 A6 1.74072 -0.00070 0.00000 -0.04329 -0.04213 1.69860 A7 2.02234 -0.00019 0.00000 -0.02376 -0.02353 1.99881 A8 1.69242 0.00041 0.00000 0.04087 0.04134 1.73376 A9 1.70849 -0.00024 0.00000 -0.02135 -0.02228 1.68620 A10 2.09647 -0.00012 0.00000 0.00507 0.00526 2.10173 A11 2.11584 0.00011 0.00000 -0.01046 -0.01137 2.10447 A12 2.01051 0.00025 0.00000 0.01234 0.01292 2.02343 A13 2.06579 0.00011 0.00000 0.00054 0.00042 2.06621 A14 2.09381 -0.00002 0.00000 0.00273 0.00288 2.09669 A15 2.10959 -0.00009 0.00000 -0.00484 -0.00482 2.10477 A16 1.86920 0.00016 0.00000 0.00513 0.00569 1.87489 A17 1.95509 -0.00013 0.00000 -0.01465 -0.01303 1.94207 A18 1.96759 -0.00037 0.00000 -0.00798 -0.01122 1.95637 A19 1.83572 0.00017 0.00000 0.00836 0.00770 1.84341 A20 1.91036 -0.00037 0.00000 -0.01156 -0.00996 1.90039 A21 1.92005 0.00056 0.00000 0.02109 0.02141 1.94147 A22 1.25830 0.00019 0.00000 0.05380 0.05294 1.31125 A23 1.95870 0.00040 0.00000 0.02593 0.02243 1.98113 A24 1.88256 0.00054 0.00000 0.02122 0.02157 1.90413 A25 1.92392 0.00001 0.00000 -0.00165 -0.00103 1.92289 A26 1.90854 -0.00018 0.00000 0.00664 0.00696 1.91549 A27 1.92765 -0.00006 0.00000 -0.00201 -0.00078 1.92687 A28 1.85917 -0.00074 0.00000 -0.05372 -0.05413 1.80504 A29 1.44274 -0.00062 0.00000 -0.07062 -0.07156 1.37118 A30 1.66381 0.00026 0.00000 0.07855 0.07723 1.74104 A31 0.96539 0.00015 0.00000 -0.03798 -0.03606 0.92933 A32 2.61230 0.00000 0.00000 -0.07595 -0.07521 2.53709 A33 2.31883 0.00051 0.00000 0.00481 0.00498 2.32380 A34 1.91450 -0.00030 0.00000 -0.00190 -0.00099 1.91351 A35 1.95644 -0.00020 0.00000 -0.00562 -0.00686 1.94957 A36 2.03160 -0.00020 0.00000 -0.00315 -0.00317 2.02843 A37 1.88202 -0.00010 0.00000 0.01588 0.01606 1.89808 A38 1.88721 0.00063 0.00000 0.00505 0.00529 1.89250 A39 1.90229 -0.00032 0.00000 -0.00035 -0.00066 1.90162 A40 1.89381 0.00037 0.00000 -0.00771 -0.00803 1.88578 A41 1.85969 -0.00041 0.00000 -0.01052 -0.01041 1.84928 A42 0.86389 0.00002 0.00000 0.01668 0.01708 0.88097 A43 1.90999 -0.00022 0.00000 -0.00425 -0.00655 1.90344 A44 1.56610 0.00030 0.00000 -0.00699 -0.00786 1.55824 A45 1.77988 -0.00068 0.00000 -0.01258 -0.00933 1.77055 A46 1.80562 -0.00051 0.00000 -0.06130 -0.06327 1.74235 A47 0.96978 0.00038 0.00000 0.03829 0.04063 1.01041 A48 2.50241 -0.00061 0.00000 0.03574 0.03799 2.54041 A49 2.28115 -0.00028 0.00000 0.01518 0.01660 2.29776 A50 1.89443 0.00092 0.00000 0.01659 0.01592 1.91034 A51 1.93974 -0.00039 0.00000 -0.01998 -0.02056 1.91918 A52 1.86569 0.00020 0.00000 0.01065 0.00940 1.87509 A53 1.87051 -0.00035 0.00000 -0.00546 -0.00726 1.86325 D1 2.98027 -0.00021 0.00000 -0.00004 0.00091 2.98118 D2 -0.65712 0.00030 0.00000 0.01848 0.02034 -0.63677 D3 1.16628 -0.00026 0.00000 -0.02092 -0.02146 1.14482 D4 0.02108 0.00008 0.00000 0.02537 0.02579 0.04687 D5 2.66688 0.00059 0.00000 0.04389 0.04522 2.71210 D6 -1.79291 0.00003 0.00000 0.00449 0.00341 -1.78949 D7 -0.01852 0.00036 0.00000 0.04236 0.04237 0.02386 D8 -2.98268 0.00037 0.00000 0.05270 0.05213 -2.93055 D9 2.94182 0.00011 0.00000 0.01755 0.01812 2.95994 D10 -0.02234 0.00011 0.00000 0.02788 0.02788 0.00554 D11 -1.36056 -0.00040 0.00000 -0.11114 -0.11123 -1.47179 D12 2.91851 -0.00063 0.00000 -0.11648 -0.11689 2.80162 D13 0.74161 -0.00098 0.00000 -0.12687 -0.12651 0.61510 D14 1.30503 0.00014 0.00000 -0.08804 -0.08754 1.21749 D15 -0.69908 -0.00009 0.00000 -0.09339 -0.09320 -0.79228 D16 -2.87599 -0.00044 0.00000 -0.10378 -0.10282 -2.97880 D17 3.08058 0.00043 0.00000 -0.05850 -0.05774 3.02284 D18 1.07647 0.00020 0.00000 -0.06385 -0.06340 1.01307 D19 -1.10043 -0.00015 0.00000 -0.07423 -0.07302 -1.17346 D20 -2.53289 0.00001 0.00000 -0.01081 -0.01009 -2.54298 D21 -0.93899 -0.00049 0.00000 -0.08482 -0.08411 -1.02310 D22 3.01211 -0.00025 0.00000 -0.09690 -0.09663 2.91548 D23 1.06481 0.00014 0.00000 -0.07384 -0.07321 0.99160 D24 1.61984 0.00007 0.00000 -0.00955 -0.00910 1.61074 D25 -3.06944 -0.00043 0.00000 -0.08356 -0.08312 3.13063 D26 0.88166 -0.00019 0.00000 -0.09565 -0.09564 0.78602 D27 -1.06564 0.00020 0.00000 -0.07259 -0.07222 -1.13786 D28 -0.42978 0.00023 0.00000 0.01044 0.01133 -0.41845 D29 1.16412 -0.00027 0.00000 -0.06356 -0.06269 1.10143 D30 -1.16797 -0.00004 0.00000 -0.07565 -0.07521 -1.24317 D31 -3.11527 0.00035 0.00000 -0.05259 -0.05179 3.11613 D32 -2.93314 0.00004 0.00000 0.00747 0.00663 -2.92651 D33 0.02936 0.00004 0.00000 -0.00216 -0.00236 0.02699 D34 0.59225 -0.00074 0.00000 -0.01645 -0.01748 0.57477 D35 -2.72844 -0.00074 0.00000 -0.02608 -0.02647 -2.75491 D36 -0.44958 0.00015 0.00000 -0.08810 -0.08838 -0.53796 D37 1.65381 0.00052 0.00000 -0.04980 -0.04983 1.60398 D38 -2.60607 -0.00006 0.00000 -0.10278 -0.10291 -2.70898 D39 3.05807 -0.00052 0.00000 -0.10970 -0.11016 2.94791 D40 -1.12173 -0.00015 0.00000 -0.07140 -0.07161 -1.19334 D41 0.90158 -0.00073 0.00000 -0.12439 -0.12469 0.77689 D42 -0.72796 -0.00003 0.00000 0.01295 0.01331 -0.71465 D43 -2.75247 -0.00025 0.00000 0.00930 0.00864 -2.74382 D44 1.47506 -0.00018 0.00000 0.00773 0.00511 1.48017 D45 -0.18942 0.00067 0.00000 0.15122 0.15115 -0.03827 D46 -2.27770 -0.00014 0.00000 0.10365 0.10378 -2.17392 D47 1.96499 0.00092 0.00000 0.16619 0.16561 2.13060 D48 1.88899 0.00038 0.00000 0.14477 0.14464 2.03362 D49 -0.19930 -0.00042 0.00000 0.09720 0.09727 -0.10203 D50 -2.23980 0.00063 0.00000 0.15974 0.15910 -2.08070 D51 -2.38535 0.00069 0.00000 0.16010 0.16023 -2.22512 D52 1.80955 -0.00012 0.00000 0.11253 0.11286 1.92241 D53 -0.23095 0.00093 0.00000 0.17507 0.17469 -0.05625 D54 0.63178 0.00045 0.00000 -0.02260 -0.02274 0.60903 D55 -1.18714 0.00032 0.00000 -0.06782 -0.06540 -1.25254 D56 2.81905 0.00041 0.00000 -0.11906 -0.11736 2.70169 D57 1.43886 0.00001 0.00000 -0.10378 -0.10423 1.33464 D58 0.70647 -0.00029 0.00000 0.03108 0.03007 0.73655 D59 -1.46795 -0.00076 0.00000 0.00050 0.00256 -1.46540 D60 2.74440 -0.00006 0.00000 0.02517 0.02528 2.76967 D61 1.29769 -0.00009 0.00000 -0.08007 -0.08149 1.21620 D62 -2.54172 0.00027 0.00000 -0.12339 -0.12491 -2.66663 D63 -1.25175 0.00011 0.00000 -0.11944 -0.11655 -1.36831 D64 -0.97179 -0.00007 0.00000 0.08357 0.08512 -0.88667 D65 -0.07453 -0.00018 0.00000 0.08519 0.08546 0.01093 D66 0.90048 -0.00003 0.00000 0.07871 0.07737 0.97784 D67 -2.90069 0.00036 0.00000 0.09202 0.09133 -2.80937 D68 -1.77671 -0.00022 0.00000 0.05253 0.05481 -1.72190 D69 -0.87945 -0.00033 0.00000 0.05415 0.05515 -0.82430 D70 0.09556 -0.00018 0.00000 0.04768 0.04706 0.14261 D71 2.57757 0.00022 0.00000 0.06098 0.06102 2.63859 D72 1.86581 -0.00013 0.00000 0.06141 0.06438 1.93019 D73 2.76307 -0.00024 0.00000 0.06303 0.06472 2.82779 D74 -2.54511 -0.00009 0.00000 0.05655 0.05663 -2.48848 D75 -0.06309 0.00030 0.00000 0.06986 0.07059 0.00750 D76 2.45155 -0.00015 0.00000 0.00850 0.00533 2.45688 D77 -0.05867 -0.00004 0.00000 -0.04016 -0.03979 -0.09846 D78 -2.81053 -0.00020 0.00000 -0.03627 -0.03571 -2.84624 D79 -2.21352 -0.00011 0.00000 0.03679 0.03697 -2.17655 D80 1.84946 0.00042 0.00000 0.03021 0.03039 1.87985 D81 -0.19091 0.00036 0.00000 0.04508 0.04561 -0.14530 D82 2.17260 -0.00014 0.00000 0.01217 0.01208 2.18468 D83 -1.89252 0.00027 0.00000 0.00650 0.00633 -1.88619 D84 0.15348 -0.00013 0.00000 -0.00338 -0.00381 0.14967 D85 -1.85721 -0.00001 0.00000 -0.06282 -0.06278 -1.91999 D86 -2.45332 0.00036 0.00000 -0.01794 -0.01616 -2.46948 D87 0.15800 -0.00021 0.00000 -0.06700 -0.06840 0.08960 D88 2.77820 0.00003 0.00000 -0.04521 -0.04575 2.73246 Item Value Threshold Converged? Maximum Force 0.005504 0.000450 NO RMS Force 0.000676 0.000300 NO Maximum Displacement 0.276136 0.001800 NO RMS Displacement 0.064744 0.001200 NO Predicted change in Energy=-2.122388D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.610621 -1.350441 -1.615631 2 6 0 -2.218803 -1.325931 -1.628512 3 6 0 -3.530610 1.048322 -1.482686 4 6 0 -4.286112 -0.116996 -1.524751 5 1 0 -4.152782 -2.281412 -1.481325 6 1 0 -1.658343 -2.257810 -1.546297 7 1 0 -3.993863 1.996303 -1.213780 8 1 0 -5.352098 -0.092975 -1.314615 9 6 0 -1.482274 -0.209971 -2.340471 10 1 0 -1.410265 -0.490391 -3.413744 11 1 0 -0.438804 -0.126529 -1.983859 12 6 0 -2.222877 1.141153 -2.225214 13 1 0 -2.409492 1.555362 -3.240672 14 1 0 -1.567329 1.902883 -1.752581 15 6 0 -2.590059 0.639496 0.432992 16 6 0 -3.827630 -0.929236 1.598767 17 6 0 -1.946461 -0.592491 0.316502 18 1 0 -2.247225 1.652685 0.380512 19 1 0 -3.837450 -1.039292 2.690064 20 1 0 -4.702230 -1.322765 1.063454 21 1 0 -0.906391 -0.851024 0.253833 22 8 0 -2.638500 -1.558939 1.079996 23 8 0 -3.700440 0.512081 1.274000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392093 0.000000 3 C 2.403777 2.716465 0.000000 4 C 1.409232 2.397094 1.389431 0.000000 5 H 1.085672 2.162148 3.387363 2.168954 0.000000 6 H 2.153952 1.090538 3.799992 3.389501 2.495396 7 H 3.392500 3.789469 1.088844 2.155955 4.289019 8 H 2.169004 3.381753 2.156067 1.086766 2.501082 9 C 2.521096 1.514835 2.552406 2.921566 3.487207 10 H 2.968916 2.130473 3.254610 3.460956 3.803078 11 H 3.419646 2.175600 3.345253 3.874617 4.323158 12 C 2.916414 2.538223 1.506696 2.516054 3.998982 13 H 3.539373 3.307155 2.145812 3.043496 4.566749 14 H 3.844205 3.296218 2.158145 3.394642 4.926101 15 C 3.032862 2.872374 2.172923 2.698450 3.826018 16 C 3.249132 3.627812 3.673460 3.259801 3.379507 17 C 2.660273 2.096469 2.904974 3.015008 3.309454 18 H 3.855153 3.592929 2.341760 3.304370 4.751284 19 H 4.322878 4.620853 4.675909 4.337810 4.363804 20 H 2.893073 3.662527 3.671181 2.885452 2.774310 21 H 3.325232 2.343327 3.675532 3.889044 3.949156 22 O 2.873132 2.750719 3.763112 3.402724 3.061924 23 O 3.439044 3.741406 2.813488 2.927757 3.949688 6 7 8 9 10 6 H 0.000000 7 H 4.864431 0.000000 8 H 4.287658 2.494004 0.000000 9 C 2.203487 3.527769 4.005197 0.000000 10 H 2.583152 4.206954 4.483562 1.111637 0.000000 11 H 2.494213 4.211637 4.958778 1.105878 1.766552 12 C 3.511777 2.211486 3.484866 1.545094 2.175978 13 H 4.239742 2.610162 3.884024 2.187807 2.283312 14 H 4.166798 2.487388 4.301133 2.194767 2.917515 15 C 3.630435 2.554104 3.349553 3.104976 4.179227 16 C 4.045039 4.061629 3.392806 4.640650 5.582249 17 C 2.515217 3.638059 3.808993 2.724205 3.769969 18 H 4.399016 2.389684 3.944747 3.385024 4.437303 19 H 4.917321 4.947656 4.384876 5.616129 6.591585 20 H 4.117081 4.087027 2.754982 4.815924 5.619180 21 H 2.405191 4.449004 4.774827 2.733679 3.719552 22 O 2.889038 4.442765 3.904719 3.854369 4.779545 23 O 4.449330 2.911711 3.129697 4.301863 5.312702 11 12 13 14 15 11 H 0.000000 12 C 2.201860 0.000000 13 H 2.879575 1.112452 0.000000 14 H 2.333575 1.110566 1.744828 0.000000 15 C 3.325035 2.729934 3.790411 2.723756 0.000000 16 C 4.996368 4.635146 5.621789 4.935726 2.313339 17 C 2.789590 3.089053 4.181047 3.263700 1.394841 18 H 3.467887 2.655573 3.626124 2.252764 1.070906 19 H 5.850598 5.614370 6.629097 5.791972 3.077124 20 H 5.375304 4.799314 5.662663 5.306831 2.951138 21 H 2.398081 3.442031 4.501285 3.470812 2.255767 22 O 4.034559 4.288083 5.330993 4.599468 2.292178 23 O 4.654003 3.850120 4.810119 3.955336 1.398741 16 17 18 19 20 16 C 0.000000 17 C 2.301391 0.000000 18 H 3.263149 2.266136 0.000000 19 H 1.096877 3.067453 3.887105 0.000000 20 H 1.098339 2.947117 3.917494 1.863884 0.000000 21 H 3.216924 1.073551 2.842963 3.815989 3.909785 22 O 1.442110 1.412750 3.310121 2.073604 2.077266 23 O 1.482918 2.283271 2.052104 2.104939 2.101089 21 22 23 21 H 0.000000 22 O 2.045456 0.000000 23 O 3.271927 2.335483 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 -0.560272 -0.736252 1.433349 2 6 0 -0.963378 -1.358888 0.255319 3 6 0 -1.009541 1.355917 0.338301 4 6 0 -0.571808 0.672553 1.466096 5 1 0 -0.070911 -1.297087 2.223711 6 1 0 -0.827774 -2.434300 0.135433 7 1 0 -0.848166 2.428820 0.246549 8 1 0 -0.086049 1.203302 2.280593 9 6 0 -2.088029 -0.770895 -0.571815 10 1 0 -3.044917 -1.138014 -0.141322 11 1 0 -2.063461 -1.150821 -1.610092 12 6 0 -2.085827 0.773888 -0.540893 13 1 0 -3.076749 1.144400 -0.196883 14 1 0 -2.001423 1.181593 -1.570460 15 6 0 0.611261 0.714006 -0.958829 16 6 0 2.402119 -0.005847 0.316386 17 6 0 0.607400 -0.680827 -0.956321 18 1 0 0.234557 1.446145 -1.643597 19 1 0 3.448319 -0.010871 -0.013130 20 1 0 2.235300 0.007830 1.401897 21 1 0 0.320289 -1.394865 -1.704805 22 8 0 1.733460 -1.153201 -0.245888 23 8 0 1.732721 1.182193 -0.266294 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9557828 1.0894940 0.9987045 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.5305440691 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex2\exo\endo ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999249 -0.036589 -0.008457 0.009524 Ang= -4.44 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.502593246199E-02 A.U. after 17 cycles NFock= 16 Conv=0.31D-08 -V/T= 0.9999 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 0.000441855 0.002752969 -0.000338390 2 6 0.000430226 0.000137217 -0.001772107 3 6 -0.001234232 -0.004622882 0.000512796 4 6 0.001174100 0.001551607 -0.001423930 5 1 0.000337518 0.000156843 -0.000471267 6 1 -0.000411749 -0.000139512 0.001148736 7 1 -0.000315480 -0.000256162 -0.001420714 8 1 0.000190572 -0.000178438 -0.000484190 9 6 -0.005319865 0.000400793 0.000636825 10 1 0.000453369 -0.000031773 0.000302179 11 1 -0.001316796 0.000689509 0.000095526 12 6 0.004864553 0.003953543 -0.000412073 13 1 -0.001742374 -0.002353261 0.000582175 14 1 0.000215885 -0.001540514 -0.000100617 15 6 -0.000500052 0.003169922 -0.000876833 16 6 -0.001994704 0.012017255 -0.002591255 17 6 0.006494800 -0.004410565 -0.002645994 18 1 0.002027519 0.000715155 0.001239610 19 1 0.000618546 0.001746364 -0.000908415 20 1 0.000146519 0.001030862 0.000346447 21 1 0.001658733 0.001145122 -0.001081746 22 8 0.000168186 -0.001971259 0.002734618 23 8 -0.006387130 -0.013962795 0.006928618 ------------------------------------------------------------------- Cartesian Forces: Max 0.013962795 RMS 0.003124397 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012466819 RMS 0.001499521 Search for a saddle point. Step number 26 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 14 15 19 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.22436 -0.00043 0.00185 0.00323 0.00484 Eigenvalues --- 0.00954 0.00968 0.01142 0.01412 0.01469 Eigenvalues --- 0.01663 0.01795 0.01975 0.02116 0.02179 Eigenvalues --- 0.02369 0.02514 0.02777 0.02990 0.03242 Eigenvalues --- 0.03572 0.03756 0.04165 0.04515 0.04815 Eigenvalues --- 0.05105 0.05689 0.05727 0.06007 0.06490 Eigenvalues --- 0.06953 0.07565 0.07920 0.08686 0.08920 Eigenvalues --- 0.09944 0.10502 0.10624 0.13589 0.15321 Eigenvalues --- 0.16690 0.18379 0.18552 0.20143 0.21980 Eigenvalues --- 0.22674 0.22793 0.23644 0.24409 0.25621 Eigenvalues --- 0.26462 0.26950 0.27646 0.28090 0.28417 Eigenvalues --- 0.28770 0.31108 0.33215 0.38191 0.44541 Eigenvalues --- 0.49317 0.55166 0.66772 Eigenvectors required to have negative eigenvalues: R6 R18 R7 A29 R2 1 -0.55758 0.22858 0.21466 -0.17491 -0.16485 D58 D38 R1 A22 A6 1 -0.16209 -0.15000 0.14725 -0.13880 -0.13588 RFO step: Lambda0=2.093581635D-05 Lambda=-2.75299729D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.727 Iteration 1 RMS(Cart)= 0.06108497 RMS(Int)= 0.00251802 Iteration 2 RMS(Cart)= 0.00284432 RMS(Int)= 0.00094560 Iteration 3 RMS(Cart)= 0.00000599 RMS(Int)= 0.00094558 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00094558 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63067 -0.00124 0.00000 -0.00958 -0.00942 2.62125 R2 2.66306 -0.00193 0.00000 -0.00307 -0.00203 2.66103 R3 2.05162 -0.00036 0.00000 0.00208 0.00208 2.05370 R4 2.06082 -0.00001 0.00000 -0.00416 -0.00416 2.05666 R5 2.86262 -0.00148 0.00000 -0.00713 -0.00638 2.85625 R6 3.96175 0.00261 0.00000 0.14312 0.14232 4.10408 R7 2.62564 -0.00322 0.00000 0.00420 0.00502 2.63067 R8 2.05762 -0.00044 0.00000 0.00135 0.00135 2.05897 R9 2.84724 -0.00020 0.00000 0.00743 0.00736 2.85460 R10 2.05369 -0.00028 0.00000 -0.00173 -0.00173 2.05196 R11 2.10069 -0.00025 0.00000 0.00210 0.00210 2.10278 R12 2.08981 -0.00038 0.00000 0.00497 0.00604 2.09584 R13 2.91980 -0.00231 0.00000 -0.00383 -0.00367 2.91614 R14 5.27156 -0.00167 0.00000 -0.04572 -0.04604 5.22552 R15 2.10223 -0.00112 0.00000 0.00019 0.00019 2.10242 R16 2.09867 -0.00013 0.00000 -0.01607 -0.01476 2.08391 R17 5.14715 0.00119 0.00000 0.15899 0.15815 5.30530 R18 2.63587 0.00256 0.00000 0.01319 0.01177 2.64764 R19 2.02372 0.00126 0.00000 0.00794 0.00794 2.03166 R20 2.64324 0.00545 0.00000 0.03876 0.03871 2.68194 R21 2.07280 -0.00108 0.00000 -0.00056 -0.00056 2.07224 R22 2.07556 -0.00065 0.00000 -0.00082 -0.00082 2.07474 R23 2.72519 0.00432 0.00000 0.02575 0.02588 2.75107 R24 2.80231 -0.01247 0.00000 -0.08930 -0.08924 2.71307 R25 2.02872 0.00139 0.00000 -0.00236 -0.00236 2.02636 R26 2.66971 0.00269 0.00000 0.00699 0.00698 2.67669 A1 2.05378 0.00092 0.00000 0.00662 0.00597 2.05975 A2 2.11241 -0.00060 0.00000 -0.00288 -0.00253 2.10989 A3 2.09809 -0.00020 0.00000 -0.00265 -0.00235 2.09574 A4 2.09219 0.00018 0.00000 0.01570 0.01537 2.10756 A5 2.09836 -0.00142 0.00000 0.01057 0.00877 2.10713 A6 1.69860 0.00219 0.00000 -0.02721 -0.02711 1.67149 A7 1.99881 0.00090 0.00000 0.00812 0.00700 2.00581 A8 1.73376 -0.00133 0.00000 -0.01451 -0.01421 1.71955 A9 1.68620 -0.00024 0.00000 -0.03376 -0.03366 1.65254 A10 2.10173 -0.00022 0.00000 -0.00603 -0.00788 2.09385 A11 2.10447 0.00039 0.00000 -0.02616 -0.02895 2.07552 A12 2.02343 -0.00047 0.00000 -0.00419 -0.00611 2.01733 A13 2.06621 -0.00040 0.00000 -0.00692 -0.00693 2.05928 A14 2.09669 -0.00001 0.00000 0.00154 0.00153 2.09822 A15 2.10477 0.00039 0.00000 0.00323 0.00316 2.10793 A16 1.87489 0.00008 0.00000 0.00000 0.00009 1.87498 A17 1.94207 -0.00035 0.00000 -0.00805 -0.00736 1.93471 A18 1.95637 0.00079 0.00000 0.00927 0.00766 1.96403 A19 1.84341 -0.00045 0.00000 -0.00893 -0.00918 1.83423 A20 1.90039 -0.00024 0.00000 -0.00969 -0.00910 1.89129 A21 1.94147 0.00009 0.00000 0.01552 0.01599 1.95746 A22 1.31125 0.00111 0.00000 0.03973 0.03943 1.35068 A23 1.98113 -0.00078 0.00000 -0.00789 -0.01090 1.97022 A24 1.90413 -0.00126 0.00000 -0.02373 -0.02314 1.88099 A25 1.92289 0.00150 0.00000 0.02445 0.02558 1.94847 A26 1.91549 -0.00019 0.00000 -0.00611 -0.00589 1.90960 A27 1.92687 -0.00027 0.00000 0.00577 0.00684 1.93371 A28 1.80504 0.00116 0.00000 0.00844 0.00805 1.81310 A29 1.37118 0.00165 0.00000 -0.07243 -0.07259 1.29859 A30 1.74104 -0.00136 0.00000 0.04826 0.04781 1.78884 A31 0.92933 0.00082 0.00000 0.02586 0.03063 0.95996 A32 2.53709 0.00136 0.00000 -0.03370 -0.03274 2.50435 A33 2.32380 -0.00094 0.00000 -0.02480 -0.02779 2.29602 A34 1.91351 -0.00016 0.00000 -0.00828 -0.00898 1.90454 A35 1.94957 0.00081 0.00000 -0.00996 -0.01156 1.93801 A36 2.02843 0.00070 0.00000 0.00353 0.00350 2.03193 A37 1.89808 -0.00025 0.00000 -0.01220 -0.01188 1.88620 A38 1.89250 -0.00247 0.00000 -0.01553 -0.01513 1.87736 A39 1.90162 0.00030 0.00000 -0.00820 -0.00856 1.89306 A40 1.88578 -0.00099 0.00000 0.01770 0.01746 1.90324 A41 1.84928 0.00295 0.00000 0.01640 0.01610 1.86538 A42 0.88097 -0.00034 0.00000 -0.00101 -0.00123 0.87973 A43 1.90344 0.00005 0.00000 -0.01225 -0.01371 1.88972 A44 1.55824 -0.00050 0.00000 -0.04707 -0.04684 1.51140 A45 1.77055 0.00235 0.00000 0.01441 0.01671 1.78726 A46 1.74235 0.00032 0.00000 -0.04839 -0.04854 1.69380 A47 1.01041 -0.00035 0.00000 0.00475 0.00660 1.01701 A48 2.54041 0.00254 0.00000 0.04635 0.04598 2.58638 A49 2.29776 0.00024 0.00000 0.02645 0.02594 2.32370 A50 1.91034 -0.00261 0.00000 -0.01298 -0.01296 1.89738 A51 1.91918 0.00168 0.00000 0.01799 0.01696 1.93614 A52 1.87509 -0.00109 0.00000 -0.00444 -0.00508 1.87001 A53 1.86325 0.00088 0.00000 0.00691 0.00614 1.86939 D1 2.98118 0.00056 0.00000 -0.05280 -0.05290 2.92827 D2 -0.63677 -0.00001 0.00000 0.03133 0.03164 -0.60513 D3 1.14482 0.00071 0.00000 -0.02293 -0.02297 1.12184 D4 0.04687 -0.00009 0.00000 -0.05844 -0.05867 -0.01180 D5 2.71210 -0.00066 0.00000 0.02569 0.02588 2.73798 D6 -1.78949 0.00006 0.00000 -0.02858 -0.02873 -1.81823 D7 0.02386 -0.00057 0.00000 -0.01951 -0.01979 0.00406 D8 -2.93055 -0.00050 0.00000 -0.00703 -0.00723 -2.93778 D9 2.95994 0.00003 0.00000 -0.01395 -0.01411 2.94583 D10 0.00554 0.00010 0.00000 -0.00147 -0.00155 0.00399 D11 -1.47179 0.00069 0.00000 -0.08663 -0.08669 -1.55848 D12 2.80162 0.00137 0.00000 -0.07169 -0.07194 2.72968 D13 0.61510 0.00092 0.00000 -0.09308 -0.09332 0.52178 D14 1.21749 0.00000 0.00000 -0.00483 -0.00465 1.21285 D15 -0.79228 0.00068 0.00000 0.01011 0.01010 -0.78218 D16 -2.97880 0.00023 0.00000 -0.01127 -0.01128 -2.99008 D17 3.02284 -0.00140 0.00000 -0.03603 -0.03575 2.98709 D18 1.01307 -0.00072 0.00000 -0.02109 -0.02100 0.99206 D19 -1.17346 -0.00117 0.00000 -0.04248 -0.04238 -1.21584 D20 -2.54298 0.00100 0.00000 0.00166 0.00174 -2.54125 D21 -1.02310 0.00126 0.00000 -0.05387 -0.05297 -1.07608 D22 2.91548 0.00122 0.00000 -0.05703 -0.05696 2.85852 D23 0.99160 -0.00054 0.00000 -0.06636 -0.06505 0.92655 D24 1.61074 0.00055 0.00000 -0.00359 -0.00392 1.60682 D25 3.13063 0.00081 0.00000 -0.05912 -0.05863 3.07199 D26 0.78602 0.00077 0.00000 -0.06228 -0.06261 0.72341 D27 -1.13786 -0.00099 0.00000 -0.07161 -0.07071 -1.20857 D28 -0.41845 -0.00005 0.00000 -0.00083 -0.00094 -0.41939 D29 1.10143 0.00022 0.00000 -0.05636 -0.05565 1.04578 D30 -1.24317 0.00018 0.00000 -0.05951 -0.05963 -1.30280 D31 3.11613 -0.00158 0.00000 -0.06885 -0.06773 3.04841 D32 -2.92651 -0.00024 0.00000 -0.04939 -0.04909 -2.97560 D33 0.02699 -0.00036 0.00000 -0.06213 -0.06191 -0.03492 D34 0.57477 0.00080 0.00000 0.06931 0.06890 0.64368 D35 -2.75491 0.00068 0.00000 0.05657 0.05608 -2.69883 D36 -0.53796 0.00033 0.00000 -0.12987 -0.12915 -0.66711 D37 1.60398 -0.00139 0.00000 -0.16076 -0.16028 1.44370 D38 -2.70898 0.00010 0.00000 -0.15066 -0.15013 -2.85911 D39 2.94791 0.00129 0.00000 -0.01615 -0.01610 2.93181 D40 -1.19334 -0.00043 0.00000 -0.04704 -0.04723 -1.24057 D41 0.77689 0.00106 0.00000 -0.03695 -0.03708 0.73981 D42 -0.71465 -0.00022 0.00000 -0.02169 -0.02158 -0.73623 D43 -2.74382 0.00011 0.00000 -0.01254 -0.01289 -2.75671 D44 1.48017 0.00061 0.00000 -0.00383 -0.00486 1.47530 D45 -0.03827 -0.00161 0.00000 0.13273 0.13302 0.09475 D46 -2.17392 0.00071 0.00000 0.17355 0.17423 -1.99970 D47 2.13060 -0.00043 0.00000 0.16365 0.16409 2.29469 D48 2.03362 -0.00118 0.00000 0.13211 0.13185 2.16548 D49 -0.10203 0.00114 0.00000 0.17293 0.17306 0.07103 D50 -2.08070 0.00000 0.00000 0.16303 0.16292 -1.91778 D51 -2.22512 -0.00182 0.00000 0.12430 0.12424 -2.10088 D52 1.92241 0.00050 0.00000 0.16513 0.16545 2.08786 D53 -0.05625 -0.00064 0.00000 0.15523 0.15531 0.09906 D54 0.60903 -0.00035 0.00000 -0.00673 -0.00646 0.60257 D55 -1.25254 -0.00018 0.00000 -0.03005 -0.02850 -1.28105 D56 2.70169 -0.00036 0.00000 -0.09485 -0.09394 2.60776 D57 1.33464 -0.00078 0.00000 -0.09491 -0.09638 1.23826 D58 0.73655 0.00039 0.00000 -0.00627 -0.00704 0.72951 D59 -1.46540 0.00050 0.00000 -0.01811 -0.01712 -1.48251 D60 2.76967 0.00022 0.00000 -0.01825 -0.01787 2.75180 D61 1.21620 -0.00048 0.00000 -0.04888 -0.05117 1.16503 D62 -2.66663 -0.00097 0.00000 -0.14165 -0.14081 -2.80744 D63 -1.36831 0.00053 0.00000 -0.07872 -0.07911 -1.44742 D64 -0.88667 0.00062 0.00000 0.07160 0.07253 -0.81415 D65 0.01093 0.00036 0.00000 0.05650 0.05708 0.06800 D66 0.97784 0.00009 0.00000 0.00597 0.00445 0.98229 D67 -2.80937 -0.00086 0.00000 0.06734 0.06616 -2.74321 D68 -1.72190 0.00032 0.00000 -0.03605 -0.03369 -1.75560 D69 -0.82430 0.00006 0.00000 -0.05115 -0.04914 -0.87344 D70 0.14261 -0.00021 0.00000 -0.10168 -0.10177 0.04084 D71 2.63859 -0.00116 0.00000 -0.04031 -0.04006 2.59853 D72 1.93019 0.00076 0.00000 0.07230 0.07375 2.00395 D73 2.82779 0.00049 0.00000 0.05719 0.05831 2.88610 D74 -2.48848 0.00022 0.00000 0.00667 0.00568 -2.48280 D75 0.00750 -0.00072 0.00000 0.06804 0.06739 0.07489 D76 2.45688 -0.00099 0.00000 -0.02252 -0.02430 2.43258 D77 -0.09846 0.00020 0.00000 -0.06181 -0.06180 -0.16026 D78 -2.84624 0.00102 0.00000 0.02659 0.02751 -2.81873 D79 -2.17655 0.00081 0.00000 0.02360 0.02389 -2.15266 D80 1.87985 -0.00012 0.00000 0.03330 0.03336 1.91322 D81 -0.14530 -0.00065 0.00000 0.00813 0.00875 -0.13655 D82 2.18468 0.00021 0.00000 0.01836 0.01818 2.20287 D83 -1.88619 -0.00118 0.00000 0.02424 0.02399 -1.86220 D84 0.14967 0.00019 0.00000 0.03162 0.03119 0.18086 D85 -1.91999 0.00011 0.00000 -0.03777 -0.03752 -1.95751 D86 -2.46948 0.00029 0.00000 0.02183 0.02444 -2.44504 D87 0.08960 0.00029 0.00000 -0.04968 -0.05008 0.03952 D88 2.73246 -0.00061 0.00000 0.00395 0.00338 2.73584 Item Value Threshold Converged? Maximum Force 0.012467 0.000450 NO RMS Force 0.001500 0.000300 NO Maximum Displacement 0.249528 0.001800 NO RMS Displacement 0.060966 0.001200 NO Predicted change in Energy=-1.909277D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.585802 -1.373668 -1.672174 2 6 0 -2.199337 -1.343898 -1.702112 3 6 0 -3.514290 1.010856 -1.408322 4 6 0 -4.270390 -0.152918 -1.517190 5 1 0 -4.121732 -2.314417 -1.578127 6 1 0 -1.621076 -2.262321 -1.620901 7 1 0 -3.995614 1.948902 -1.133481 8 1 0 -5.334223 -0.146698 -1.299734 9 6 0 -1.465173 -0.182540 -2.332007 10 1 0 -1.324150 -0.422302 -3.409425 11 1 0 -0.439602 -0.093299 -1.919357 12 6 0 -2.251729 1.140980 -2.227401 13 1 0 -2.541536 1.480428 -3.246498 14 1 0 -1.605388 1.951891 -1.852246 15 6 0 -2.561785 0.630615 0.432767 16 6 0 -3.864208 -0.847842 1.612635 17 6 0 -1.952363 -0.627022 0.333013 18 1 0 -2.152051 1.624517 0.421360 19 1 0 -3.859939 -0.962823 2.703163 20 1 0 -4.763221 -1.197155 1.088083 21 1 0 -0.930660 -0.942333 0.252162 22 8 0 -2.712642 -1.560829 1.078859 23 8 0 -3.663747 0.543955 1.322917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387107 0.000000 3 C 2.400143 2.712984 0.000000 4 C 1.408158 2.396224 1.392089 0.000000 5 H 1.086773 2.157054 3.384563 2.167462 0.000000 6 H 2.156961 1.088339 3.787233 3.388096 2.501564 7 H 3.390812 3.793743 1.089559 2.154154 4.288299 8 H 2.168213 3.379750 2.159602 1.085849 2.499329 9 C 2.520165 1.511461 2.544851 2.921308 3.488630 10 H 3.006361 2.128429 3.294703 3.511901 3.841903 11 H 3.405733 2.169761 3.306663 3.852302 4.313686 12 C 2.900255 2.540333 1.510590 2.500712 3.982240 13 H 3.422696 3.237136 2.132050 2.940622 4.436365 14 H 3.874765 3.352244 2.174057 3.412436 4.960697 15 C 3.081645 2.930491 2.107476 2.708429 3.892344 16 C 3.338259 3.742381 3.564181 3.231673 3.521097 17 C 2.691910 2.171783 2.855610 3.003544 3.347524 18 H 3.927803 3.650049 2.362204 3.377071 4.836609 19 H 4.403126 4.723268 4.573750 4.316920 4.497197 20 H 3.006076 3.792127 3.559099 2.849695 2.961158 21 H 3.307400 2.364315 3.639684 3.861034 3.926259 22 O 2.892339 2.836255 3.666371 3.338902 3.100485 23 O 3.557235 3.854774 2.774887 2.986613 4.098304 6 7 8 9 10 6 H 0.000000 7 H 4.859054 0.000000 8 H 4.285612 2.492198 0.000000 9 C 2.203512 3.518898 4.004550 0.000000 10 H 2.583148 4.235475 4.539542 1.112746 0.000000 11 H 2.487894 4.175333 4.933975 1.109072 1.763795 12 C 3.513976 2.211455 3.467052 1.543152 2.168280 13 H 4.183059 2.607422 3.773133 2.181815 2.264720 14 H 4.220586 2.495960 4.314343 2.192174 2.853190 15 C 3.670363 2.499375 3.360385 3.083465 4.171668 16 C 4.181883 3.921760 3.336831 4.664569 5.643941 17 C 2.569384 3.600120 3.785968 2.745405 3.800317 18 H 4.422700 2.433409 4.028099 3.364266 4.421516 19 H 5.039715 4.818338 4.343127 5.629980 6.639738 20 H 4.283252 3.927116 2.670426 4.858351 5.714472 21 H 2.393200 4.435447 4.736326 2.746074 3.719205 22 O 2.995382 4.342658 3.811845 3.884568 4.834134 23 O 4.551236 2.849193 3.185245 4.326660 5.366789 11 12 13 14 15 11 H 0.000000 12 C 2.214078 0.000000 13 H 2.942116 1.112552 0.000000 14 H 2.355071 1.102758 1.744302 0.000000 15 C 3.249646 2.726371 3.776186 2.807445 0.000000 16 C 4.977172 4.615342 5.548106 4.994615 2.296570 17 C 2.765227 3.125887 4.195399 3.398020 1.401070 18 H 3.370806 2.694379 3.691293 2.361208 1.075106 19 H 5.815709 5.596676 6.565525 5.859207 3.062506 20 H 5.381160 4.771467 5.558231 5.341717 2.935388 21 H 2.382749 3.497664 4.550310 3.641473 2.273182 22 O 4.038522 4.294598 5.290297 4.707079 2.289677 23 O 4.616659 3.867168 4.797488 4.037423 1.419224 16 17 18 19 20 16 C 0.000000 17 C 2.311136 0.000000 18 H 3.234684 2.262102 0.000000 19 H 1.096581 3.060918 3.849393 0.000000 20 H 1.097906 2.965823 3.901866 1.865291 0.000000 21 H 3.235046 1.072304 2.847656 3.819489 3.930931 22 O 1.455806 1.416442 3.300454 2.076599 2.082599 23 O 1.435696 2.297810 2.065343 2.052791 2.072548 21 22 23 21 H 0.000000 22 O 2.059472 0.000000 23 O 3.290187 2.322559 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 -0.657294 -0.865630 1.370665 2 6 0 -1.090330 -1.366784 0.151898 3 6 0 -0.891082 1.325599 0.419588 4 6 0 -0.550657 0.531447 1.511075 5 1 0 -0.233023 -1.522807 2.125109 6 1 0 -1.003219 -2.427348 -0.076351 7 1 0 -0.675932 2.393588 0.435380 8 1 0 -0.041584 0.957059 2.370591 9 6 0 -2.116904 -0.620757 -0.669141 10 1 0 -3.121764 -0.974490 -0.347690 11 1 0 -2.042386 -0.897557 -1.740528 12 6 0 -2.048014 0.906113 -0.456439 13 1 0 -2.986024 1.254385 0.029992 14 1 0 -2.038898 1.436071 -1.423463 15 6 0 0.634996 0.748429 -0.914360 16 6 0 2.402305 -0.033905 0.326126 17 6 0 0.608931 -0.650073 -0.995046 18 1 0 0.314305 1.508603 -1.603667 19 1 0 3.446163 -0.061518 -0.008669 20 1 0 2.236633 -0.053209 1.411289 21 1 0 0.299835 -1.334707 -1.760272 22 8 0 1.707821 -1.167826 -0.266568 23 8 0 1.803952 1.152238 -0.218172 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9583787 1.0791041 0.9915197 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.0339323291 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex2\exo\endo ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999069 -0.038962 0.003753 0.018149 Ang= -4.95 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.535831537752E-02 A.U. after 17 cycles NFock= 16 Conv=0.25D-08 -V/T= 0.9999 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 -0.000797696 0.001460182 0.000555269 2 6 0.001934276 0.002127272 0.002134207 3 6 0.000371681 -0.000237270 -0.000199858 4 6 0.000164879 -0.000899360 0.001057533 5 1 0.000092087 0.000133955 -0.000338497 6 1 -0.000850107 -0.000655760 -0.000162445 7 1 0.000100470 0.000041977 0.000407232 8 1 0.000036206 -0.000060109 -0.000556573 9 6 -0.001836729 -0.001609568 -0.001600294 10 1 0.000711173 -0.000327529 0.000347116 11 1 -0.002857762 0.001802356 -0.000049922 12 6 0.002352969 0.000892592 -0.000187735 13 1 -0.000676236 -0.001340479 0.000007764 14 1 0.001053671 0.000178351 0.002074804 15 6 -0.000881109 0.000158734 -0.002247149 16 6 -0.001378401 -0.007199562 0.002055779 17 6 -0.003015766 -0.003321400 0.003192383 18 1 0.000009921 -0.000698801 0.000406506 19 1 -0.000354180 -0.001229901 0.001003431 20 1 -0.000228567 -0.001054963 0.000005945 21 1 -0.000032928 0.001271445 -0.001029858 22 8 0.002502946 0.002299943 -0.001189098 23 8 0.003579202 0.008267894 -0.005686541 ------------------------------------------------------------------- Cartesian Forces: Max 0.008267894 RMS 0.002023022 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008545134 RMS 0.000972722 Search for a saddle point. Step number 27 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 18 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.22292 -0.00309 0.00094 0.00468 0.00499 Eigenvalues --- 0.00952 0.00976 0.01157 0.01429 0.01463 Eigenvalues --- 0.01676 0.01796 0.02003 0.02125 0.02176 Eigenvalues --- 0.02368 0.02540 0.02788 0.02986 0.03317 Eigenvalues --- 0.03588 0.03789 0.04201 0.04569 0.04838 Eigenvalues --- 0.05097 0.05668 0.05677 0.05975 0.06460 Eigenvalues --- 0.06966 0.07589 0.07917 0.08648 0.08911 Eigenvalues --- 0.09952 0.10486 0.10610 0.13590 0.15459 Eigenvalues --- 0.17233 0.18362 0.18575 0.20278 0.22073 Eigenvalues --- 0.22673 0.22850 0.23531 0.24490 0.25675 Eigenvalues --- 0.26491 0.26947 0.27644 0.28085 0.28418 Eigenvalues --- 0.28768 0.31061 0.33188 0.38150 0.44477 Eigenvalues --- 0.49280 0.55045 0.66704 Eigenvectors required to have negative eigenvalues: R6 R18 R7 D58 A29 1 -0.55527 0.22565 0.22029 -0.17656 -0.17477 R2 R1 D38 A22 A6 1 -0.15727 0.14805 -0.14753 -0.13854 -0.13551 RFO step: Lambda0=2.149634235D-05 Lambda=-4.08945238D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.902 Iteration 1 RMS(Cart)= 0.04182289 RMS(Int)= 0.00372167 Iteration 2 RMS(Cart)= 0.00241205 RMS(Int)= 0.00075535 Iteration 3 RMS(Cart)= 0.00001410 RMS(Int)= 0.00075524 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00075524 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62125 0.00013 0.00000 -0.00605 -0.00615 2.61510 R2 2.66103 -0.00093 0.00000 -0.00472 -0.00484 2.65619 R3 2.05370 -0.00019 0.00000 0.00020 0.00020 2.05390 R4 2.05666 0.00009 0.00000 -0.00333 -0.00333 2.05333 R5 2.85625 -0.00121 0.00000 -0.00829 -0.00761 2.84864 R6 4.10408 -0.00230 0.00000 0.11948 0.11949 4.22356 R7 2.63067 0.00033 0.00000 0.00713 0.00712 2.63778 R8 2.05897 0.00009 0.00000 0.00384 0.00384 2.06281 R9 2.85460 0.00016 0.00000 -0.00320 -0.00313 2.85147 R10 2.05196 -0.00015 0.00000 -0.00338 -0.00338 2.04858 R11 2.10278 -0.00018 0.00000 -0.00239 -0.00239 2.10039 R12 2.09584 -0.00136 0.00000 -0.01697 -0.01681 2.07903 R13 2.91614 -0.00186 0.00000 -0.00075 -0.00045 2.91569 R14 5.22552 -0.00026 0.00000 -0.07577 -0.07578 5.14974 R15 2.10242 -0.00024 0.00000 0.00048 0.00048 2.10290 R16 2.08391 0.00040 0.00000 0.01665 0.01794 2.10185 R17 5.30530 -0.00113 0.00000 0.12494 0.12406 5.42937 R18 2.64764 -0.00072 0.00000 -0.02852 -0.02842 2.61922 R19 2.03166 -0.00065 0.00000 0.00607 0.00607 2.03772 R20 2.68194 -0.00286 0.00000 -0.02353 -0.02357 2.65837 R21 2.07224 0.00113 0.00000 0.00287 0.00287 2.07510 R22 2.07474 0.00052 0.00000 -0.00238 -0.00238 2.07236 R23 2.75107 -0.00079 0.00000 -0.00042 -0.00056 2.75051 R24 2.71307 0.00855 0.00000 0.09463 0.09420 2.80727 R25 2.02636 -0.00033 0.00000 -0.00234 -0.00234 2.02402 R26 2.67669 -0.00248 0.00000 -0.04928 -0.04898 2.62771 A1 2.05975 -0.00020 0.00000 0.00707 0.00649 2.06624 A2 2.10989 0.00009 0.00000 -0.00321 -0.00306 2.10683 A3 2.09574 0.00012 0.00000 0.00034 0.00047 2.09621 A4 2.10756 0.00010 0.00000 0.00029 0.00003 2.10759 A5 2.10713 -0.00011 0.00000 -0.00302 -0.00320 2.10393 A6 1.67149 -0.00087 0.00000 -0.00996 -0.01050 1.66100 A7 2.00581 -0.00001 0.00000 0.01882 0.01827 2.02408 A8 1.71955 0.00021 0.00000 -0.00861 -0.00792 1.71163 A9 1.65254 0.00076 0.00000 -0.02462 -0.02481 1.62773 A10 2.09385 -0.00003 0.00000 -0.01392 -0.01495 2.07890 A11 2.07552 -0.00005 0.00000 -0.01475 -0.01591 2.05961 A12 2.01733 0.00009 0.00000 -0.00688 -0.00823 2.00910 A13 2.05928 -0.00008 0.00000 -0.01256 -0.01300 2.04628 A14 2.09822 -0.00006 0.00000 0.00473 0.00489 2.10311 A15 2.10793 0.00021 0.00000 0.00670 0.00692 2.11486 A16 1.87498 -0.00016 0.00000 0.01551 0.01518 1.89016 A17 1.93471 0.00040 0.00000 -0.00170 -0.00128 1.93343 A18 1.96403 0.00067 0.00000 0.01171 0.01113 1.97516 A19 1.83423 0.00025 0.00000 -0.00953 -0.00933 1.82491 A20 1.89129 0.00037 0.00000 0.02393 0.02348 1.91477 A21 1.95746 -0.00149 0.00000 -0.03806 -0.03833 1.91913 A22 1.35068 -0.00023 0.00000 0.05442 0.05499 1.40567 A23 1.97022 -0.00033 0.00000 -0.01902 -0.02005 1.95018 A24 1.88099 0.00014 0.00000 -0.03353 -0.03462 1.84637 A25 1.94847 -0.00028 0.00000 0.04180 0.04159 1.99006 A26 1.90960 -0.00046 0.00000 -0.01910 -0.01999 1.88961 A27 1.93371 0.00041 0.00000 -0.00695 -0.00557 1.92815 A28 1.81310 0.00059 0.00000 0.03927 0.03921 1.85230 A29 1.29859 -0.00106 0.00000 -0.07720 -0.07728 1.22131 A30 1.78884 0.00059 0.00000 0.01307 0.01335 1.80219 A31 0.95996 -0.00083 0.00000 0.05614 0.05957 1.01954 A32 2.50435 -0.00032 0.00000 -0.01631 -0.01662 2.48773 A33 2.29602 -0.00025 0.00000 -0.03546 -0.03865 2.25737 A34 1.90454 -0.00003 0.00000 0.00327 0.00322 1.90775 A35 1.93801 0.00030 0.00000 -0.01750 -0.01907 1.91894 A36 2.03193 -0.00062 0.00000 0.00154 0.00149 2.03342 A37 1.88620 0.00025 0.00000 0.01533 0.01551 1.90170 A38 1.87736 0.00169 0.00000 0.01375 0.01419 1.89155 A39 1.89306 -0.00023 0.00000 -0.00470 -0.00478 1.88829 A40 1.90324 0.00128 0.00000 0.00132 0.00090 1.90414 A41 1.86538 -0.00261 0.00000 -0.03042 -0.03079 1.83459 A42 0.87973 -0.00024 0.00000 0.00079 0.00017 0.87991 A43 1.88972 -0.00089 0.00000 -0.04874 -0.05000 1.83973 A44 1.51140 0.00072 0.00000 -0.03007 -0.03185 1.47954 A45 1.78726 -0.00044 0.00000 -0.00653 -0.00516 1.78210 A46 1.69380 -0.00115 0.00000 -0.02312 -0.02368 1.67013 A47 1.01701 0.00054 0.00000 -0.06266 -0.06314 0.95387 A48 2.58638 -0.00083 0.00000 -0.01471 -0.01422 2.57216 A49 2.32370 -0.00100 0.00000 -0.02171 -0.02520 2.29850 A50 1.89738 0.00178 0.00000 0.02860 0.02812 1.92550 A51 1.93614 -0.00057 0.00000 0.04299 0.04232 1.97846 A52 1.87001 0.00107 0.00000 0.01223 0.01277 1.88278 A53 1.86939 -0.00016 0.00000 -0.00666 -0.00702 1.86237 D1 2.92827 -0.00018 0.00000 -0.02139 -0.02145 2.90683 D2 -0.60513 -0.00024 0.00000 0.03091 0.03077 -0.57436 D3 1.12184 0.00009 0.00000 -0.00488 -0.00541 1.11644 D4 -0.01180 -0.00023 0.00000 -0.04490 -0.04473 -0.05653 D5 2.73798 -0.00029 0.00000 0.00740 0.00748 2.74546 D6 -1.81823 0.00004 0.00000 -0.02839 -0.02869 -1.84692 D7 0.00406 0.00021 0.00000 -0.04451 -0.04448 -0.04042 D8 -2.93778 -0.00022 0.00000 -0.03901 -0.03879 -2.97657 D9 2.94583 0.00025 0.00000 -0.02163 -0.02177 2.92406 D10 0.00399 -0.00018 0.00000 -0.01613 -0.01608 -0.01209 D11 -1.55848 -0.00045 0.00000 -0.08418 -0.08425 -1.64273 D12 2.72968 -0.00086 0.00000 -0.08066 -0.08099 2.64868 D13 0.52178 0.00029 0.00000 -0.03765 -0.03763 0.48414 D14 1.21285 -0.00048 0.00000 -0.03838 -0.03804 1.17481 D15 -0.78218 -0.00089 0.00000 -0.03486 -0.03478 -0.81696 D16 -2.99008 0.00026 0.00000 0.00815 0.00858 -2.98150 D17 2.98709 0.00012 0.00000 -0.05672 -0.05628 2.93081 D18 0.99206 -0.00028 0.00000 -0.05320 -0.05302 0.93904 D19 -1.21584 0.00087 0.00000 -0.01019 -0.00966 -1.22550 D20 -2.54125 0.00045 0.00000 0.02146 0.02160 -2.51965 D21 -1.07608 -0.00045 0.00000 0.03250 0.03268 -1.04340 D22 2.85852 0.00056 0.00000 0.07991 0.07946 2.93798 D23 0.92655 0.00099 0.00000 0.04241 0.04266 0.96921 D24 1.60682 0.00051 0.00000 0.02541 0.02563 1.63245 D25 3.07199 -0.00039 0.00000 0.03645 0.03671 3.10870 D26 0.72341 0.00062 0.00000 0.08387 0.08349 0.80690 D27 -1.20857 0.00106 0.00000 0.04636 0.04670 -1.16187 D28 -0.41939 0.00033 0.00000 0.01265 0.01305 -0.40633 D29 1.04578 -0.00057 0.00000 0.02369 0.02413 1.06991 D30 -1.30280 0.00044 0.00000 0.07110 0.07091 -1.23189 D31 3.04841 0.00087 0.00000 0.03360 0.03412 3.08253 D32 -2.97560 -0.00011 0.00000 -0.00994 -0.00944 -2.98504 D33 -0.03492 0.00029 0.00000 -0.01572 -0.01543 -0.05035 D34 0.64368 -0.00015 0.00000 0.07433 0.07449 0.71816 D35 -2.69883 0.00024 0.00000 0.06854 0.06849 -2.63034 D36 -0.66711 0.00006 0.00000 -0.07833 -0.07816 -0.74527 D37 1.44370 -0.00063 0.00000 -0.13714 -0.13633 1.30737 D38 -2.85911 0.00000 0.00000 -0.08754 -0.08798 -2.94709 D39 2.93181 0.00005 0.00000 0.00411 0.00417 2.93598 D40 -1.24057 -0.00064 0.00000 -0.05470 -0.05400 -1.29457 D41 0.73981 -0.00001 0.00000 -0.00510 -0.00565 0.73416 D42 -0.73623 0.00064 0.00000 0.00118 0.00217 -0.73407 D43 -2.75671 0.00050 0.00000 -0.01094 -0.00986 -2.76657 D44 1.47530 0.00068 0.00000 -0.01421 -0.01311 1.46219 D45 0.09475 -0.00012 0.00000 0.05601 0.05617 0.15092 D46 -1.99970 0.00024 0.00000 0.12402 0.12414 -1.87556 D47 2.29469 -0.00043 0.00000 0.09149 0.09153 2.38622 D48 2.16548 0.00033 0.00000 0.09798 0.09847 2.26395 D49 0.07103 0.00069 0.00000 0.16599 0.16644 0.23747 D50 -1.91778 0.00002 0.00000 0.13345 0.13383 -1.78394 D51 -2.10088 0.00001 0.00000 0.07956 0.07947 -2.02141 D52 2.08786 0.00037 0.00000 0.14757 0.14743 2.23529 D53 0.09906 -0.00030 0.00000 0.11503 0.11483 0.21388 D54 0.60257 -0.00036 0.00000 -0.02293 -0.02244 0.58013 D55 -1.28105 -0.00019 0.00000 0.02161 0.02314 -1.25790 D56 2.60776 0.00045 0.00000 0.00084 0.00043 2.60818 D57 1.23826 -0.00009 0.00000 0.00633 0.00703 1.24529 D58 0.72951 -0.00070 0.00000 -0.02678 -0.02641 0.70310 D59 -1.48251 -0.00036 0.00000 -0.02839 -0.02771 -1.51022 D60 2.75180 -0.00034 0.00000 -0.02456 -0.02343 2.72837 D61 1.16503 0.00094 0.00000 0.06781 0.06765 1.23268 D62 -2.80744 0.00046 0.00000 -0.00592 -0.00400 -2.81144 D63 -1.44742 0.00011 0.00000 0.06217 0.06234 -1.38507 D64 -0.81415 -0.00058 0.00000 -0.03752 -0.03719 -0.85133 D65 0.06800 -0.00111 0.00000 -0.03877 -0.03887 0.02914 D66 0.98229 -0.00100 0.00000 -0.14455 -0.14363 0.83866 D67 -2.74321 -0.00049 0.00000 -0.02001 -0.01955 -2.76275 D68 -1.75560 -0.00008 0.00000 -0.14077 -0.13989 -1.89549 D69 -0.87344 -0.00061 0.00000 -0.14203 -0.14157 -1.01502 D70 0.04084 -0.00050 0.00000 -0.24780 -0.24633 -0.20549 D71 2.59853 0.00001 0.00000 -0.12326 -0.12225 2.47628 D72 2.00395 -0.00025 0.00000 -0.04205 -0.04193 1.96202 D73 2.88610 -0.00078 0.00000 -0.04331 -0.04361 2.84249 D74 -2.48280 -0.00067 0.00000 -0.14908 -0.14838 -2.63117 D75 0.07489 -0.00016 0.00000 -0.02454 -0.02430 0.05060 D76 2.43258 0.00136 0.00000 0.04508 0.04439 2.47697 D77 -0.16026 0.00040 0.00000 0.03811 0.03767 -0.12259 D78 -2.81873 0.00046 0.00000 0.12392 0.12499 -2.69374 D79 -2.15266 -0.00051 0.00000 0.01169 0.01211 -2.14055 D80 1.91322 0.00024 0.00000 0.00268 0.00306 1.91627 D81 -0.13655 0.00025 0.00000 0.01979 0.02029 -0.11626 D82 2.20287 -0.00056 0.00000 -0.02670 -0.02672 2.17615 D83 -1.86220 0.00065 0.00000 -0.01467 -0.01455 -1.87675 D84 0.18086 -0.00037 0.00000 -0.03603 -0.03597 0.14489 D85 -1.95751 0.00083 0.00000 0.05358 0.05375 -1.90376 D86 -2.44504 0.00080 0.00000 0.03297 0.03323 -2.41181 D87 0.03952 0.00033 0.00000 0.00686 0.00570 0.04522 D88 2.73584 0.00035 0.00000 0.07925 0.08168 2.81751 Item Value Threshold Converged? Maximum Force 0.008545 0.000450 NO RMS Force 0.000973 0.000300 NO Maximum Displacement 0.206613 0.001800 NO RMS Displacement 0.042384 0.001200 NO Predicted change in Energy=-2.729327D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.602269 -1.354510 -1.670315 2 6 0 -2.219273 -1.353885 -1.718962 3 6 0 -3.473574 1.013805 -1.362213 4 6 0 -4.265887 -0.125728 -1.510922 5 1 0 -4.154369 -2.287032 -1.587309 6 1 0 -1.659463 -2.280147 -1.622546 7 1 0 -3.947773 1.958497 -1.089701 8 1 0 -5.331859 -0.097373 -1.315758 9 6 0 -1.474569 -0.192683 -2.326728 10 1 0 -1.269147 -0.429536 -3.393072 11 1 0 -0.479198 -0.085608 -1.870487 12 6 0 -2.244915 1.140582 -2.228933 13 1 0 -2.616462 1.404031 -3.244258 14 1 0 -1.560806 1.963940 -1.926983 15 6 0 -2.581054 0.628132 0.403122 16 6 0 -3.861564 -0.886269 1.609003 17 6 0 -1.944750 -0.602708 0.368057 18 1 0 -2.154385 1.616790 0.460329 19 1 0 -3.878655 -0.959125 2.704547 20 1 0 -4.723573 -1.306490 1.077039 21 1 0 -0.917502 -0.869819 0.224553 22 8 0 -2.658734 -1.536812 1.110509 23 8 0 -3.710879 0.544029 1.237011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383852 0.000000 3 C 2.391736 2.703054 0.000000 4 C 1.405596 2.395889 1.395854 0.000000 5 H 1.086878 2.152370 3.377821 2.165527 0.000000 6 H 2.152576 1.086574 3.769469 3.383405 2.495165 7 H 3.381197 3.788873 1.091590 2.150027 4.279581 8 H 2.167391 3.380768 2.165663 1.084062 2.500966 9 C 2.511539 1.507433 2.526247 2.908862 3.480570 10 H 3.044163 2.135369 3.326729 3.551794 3.877574 11 H 3.376945 2.158552 3.230069 3.803934 4.293407 12 C 2.894814 2.546192 1.508934 2.490664 3.975706 13 H 3.325456 3.176538 2.104522 2.839933 4.328347 14 H 3.904557 3.388926 2.209164 3.443441 4.991264 15 C 3.045142 2.926178 2.015377 2.659047 3.864624 16 C 3.322711 3.740472 3.548089 3.236639 3.502039 17 C 2.732680 2.235012 2.818555 3.024194 3.397473 18 H 3.932510 3.684892 2.329273 3.373521 4.840722 19 H 4.401379 4.740972 4.538180 4.314473 4.501042 20 H 2.967757 3.753850 3.591130 2.881183 2.895549 21 H 3.321660 2.388761 3.549559 3.844116 3.970975 22 O 2.942189 2.869232 3.644717 3.383193 3.174583 23 O 3.474016 3.816379 2.651974 2.882316 4.023478 6 7 8 9 10 6 H 0.000000 7 H 4.846276 0.000000 8 H 4.283120 2.488653 0.000000 9 C 2.210784 3.503505 3.988713 0.000000 10 H 2.590727 4.264183 4.575063 1.111479 0.000000 11 H 2.504097 4.101098 4.884280 1.100175 1.749448 12 C 3.523045 2.206029 3.449007 1.542916 2.184631 13 H 4.137508 2.592670 3.653315 2.166859 2.280214 14 H 4.256136 2.529562 4.340905 2.195053 2.821916 15 C 3.662069 2.422047 3.323828 3.057798 4.153415 16 C 4.151512 3.922132 3.367246 4.654974 5.652431 17 C 2.618719 3.563275 3.816164 2.766055 3.825248 18 H 4.446283 2.394911 4.023578 3.391759 4.451943 19 H 5.039211 4.786816 4.360879 5.628569 6.653642 20 H 4.198158 3.994592 2.749082 4.835516 5.716992 21 H 2.439530 4.348468 4.738753 2.697753 3.661244 22 O 3.003444 4.326630 3.886432 3.876019 4.841410 23 O 4.512354 2.733208 3.091214 4.271307 5.324242 11 12 13 14 15 11 H 0.000000 12 C 2.179400 0.000000 13 H 2.945195 1.112807 0.000000 14 H 2.318128 1.112249 1.778517 0.000000 15 C 3.177503 2.702464 3.729163 2.873097 0.000000 16 C 4.918161 4.631568 5.509074 5.091206 2.321047 17 C 2.725127 3.142216 4.186529 3.464435 1.386030 18 H 3.337232 2.732600 3.739352 2.484373 1.078315 19 H 5.766306 5.605096 6.524257 5.947084 3.082160 20 H 5.309725 4.802224 5.519098 5.451877 2.964340 21 H 2.279537 3.438507 4.482133 3.615680 2.245695 22 O 3.967708 4.300181 5.254935 4.763094 2.278905 23 O 4.527334 3.810209 4.692454 4.080419 1.406751 16 17 18 19 20 16 C 0.000000 17 C 2.300984 0.000000 18 H 3.240249 2.231285 0.000000 19 H 1.098097 3.053884 3.826874 0.000000 20 H 1.096645 2.952934 3.940383 1.866368 0.000000 21 H 3.253378 1.071065 2.787237 3.863518 3.924740 22 O 1.455507 1.390524 3.259188 2.088753 2.077914 23 O 1.485542 2.278003 2.043703 2.107435 2.115552 21 22 23 21 H 0.000000 22 O 2.064385 0.000000 23 O 3.290439 2.335147 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 -0.641630 -0.806873 1.405434 2 6 0 -1.084425 -1.374536 0.223598 3 6 0 -0.867127 1.317656 0.330290 4 6 0 -0.549337 0.593673 1.480624 5 1 0 -0.217520 -1.424214 2.193040 6 1 0 -0.968293 -2.439325 0.040893 7 1 0 -0.666064 2.390280 0.305382 8 1 0 -0.066200 1.068576 2.326931 9 6 0 -2.101324 -0.664753 -0.633419 10 1 0 -3.111195 -1.039423 -0.359247 11 1 0 -1.981449 -0.941621 -1.691417 12 6 0 -2.057117 0.870121 -0.482431 13 1 0 -2.954320 1.189993 0.092936 14 1 0 -2.136642 1.361360 -1.477146 15 6 0 0.607466 0.726699 -0.909909 16 6 0 2.409479 -0.043513 0.333789 17 6 0 0.639860 -0.655795 -1.003404 18 1 0 0.339370 1.456244 -1.657339 19 1 0 3.455006 -0.025555 -0.001427 20 1 0 2.243478 -0.111438 1.415667 21 1 0 0.264315 -1.328526 -1.747433 22 8 0 1.728320 -1.161945 -0.301533 23 8 0 1.729735 1.170391 -0.187000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9649314 1.0889160 1.0004528 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.7847953616 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex2\exo\endo ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999898 0.013484 -0.000995 -0.004707 Ang= 1.64 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.391050256832E-02 A.U. after 16 cycles NFock= 15 Conv=0.92D-08 -V/T= 0.9999 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 -0.004730300 0.000049351 -0.000697450 2 6 0.003454102 0.002213168 0.004328442 3 6 0.001801593 0.006657245 0.003995303 4 6 -0.001241327 -0.006383188 0.001031317 5 1 -0.000257181 -0.000026987 -0.000260632 6 1 0.000045269 -0.000280298 -0.000949692 7 1 -0.000406924 0.000771357 0.000405626 8 1 -0.000168264 0.000263502 0.000021345 9 6 0.001892854 -0.000488047 -0.001202598 10 1 -0.001303022 0.000231861 -0.000015777 11 1 0.003384137 -0.000013892 0.001596497 12 6 0.002773014 -0.001713899 -0.004184346 13 1 0.001892341 0.002265098 -0.000881752 14 1 -0.004918386 -0.003564854 0.000874836 15 6 -0.007295531 0.020711925 -0.006030396 16 6 0.003697044 0.015283360 -0.005741951 17 6 0.013087345 -0.012066024 -0.010703558 18 1 0.001558531 0.001439015 -0.001003943 19 1 0.001143894 0.001361132 -0.002269723 20 1 0.000074531 0.001863393 -0.000002710 21 1 0.000753704 -0.001897034 0.001244427 22 8 -0.004460610 -0.007795955 0.007012699 23 8 -0.010776813 -0.018880228 0.013434035 ------------------------------------------------------------------- Cartesian Forces: Max 0.020711925 RMS 0.005773408 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016797459 RMS 0.002538608 Search for a saddle point. Step number 28 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 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.22091 -0.00331 0.00097 0.00414 0.00523 Eigenvalues --- 0.00952 0.01060 0.01151 0.01421 0.01466 Eigenvalues --- 0.01669 0.01811 0.01992 0.02127 0.02183 Eigenvalues --- 0.02395 0.02691 0.02827 0.02977 0.03436 Eigenvalues --- 0.03584 0.03788 0.04209 0.04599 0.04871 Eigenvalues --- 0.05113 0.05655 0.05739 0.06023 0.06487 Eigenvalues --- 0.06955 0.07618 0.07924 0.08557 0.08904 Eigenvalues --- 0.09928 0.10432 0.10606 0.13615 0.15546 Eigenvalues --- 0.18077 0.18407 0.18835 0.20410 0.22184 Eigenvalues --- 0.22681 0.22921 0.23462 0.24626 0.25806 Eigenvalues --- 0.26590 0.26954 0.27643 0.28083 0.28422 Eigenvalues --- 0.28764 0.31096 0.33183 0.38334 0.44453 Eigenvalues --- 0.49221 0.54946 0.66770 Eigenvectors required to have negative eigenvalues: R6 R7 R18 A29 D58 1 -0.54223 0.22106 0.21657 -0.18573 -0.18322 R2 D38 R1 D60 A22 1 -0.15388 -0.15138 0.14830 -0.14025 -0.13528 RFO step: Lambda0=8.674103951D-04 Lambda=-6.00504360D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.686 Iteration 1 RMS(Cart)= 0.03455342 RMS(Int)= 0.00129632 Iteration 2 RMS(Cart)= 0.00128728 RMS(Int)= 0.00067313 Iteration 3 RMS(Cart)= 0.00000121 RMS(Int)= 0.00067313 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00067313 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61510 0.00425 0.00000 -0.00432 -0.00448 2.61062 R2 2.65619 -0.00078 0.00000 0.00608 0.00587 2.66206 R3 2.05390 0.00013 0.00000 0.00242 0.00242 2.05632 R4 2.05333 0.00018 0.00000 -0.00138 -0.00138 2.05195 R5 2.84864 0.00130 0.00000 0.00357 0.00454 2.85317 R6 4.22356 -0.00313 0.00000 0.15196 0.15189 4.37545 R7 2.63778 0.00571 0.00000 0.00267 0.00263 2.64041 R8 2.06281 0.00095 0.00000 0.00285 0.00285 2.06566 R9 2.85147 0.00285 0.00000 0.01468 0.01491 2.86639 R10 2.04858 0.00018 0.00000 -0.00068 -0.00068 2.04789 R11 2.10039 -0.00028 0.00000 -0.00350 -0.00350 2.09689 R12 2.07903 0.00226 0.00000 0.01182 0.01294 2.09197 R13 2.91569 0.00277 0.00000 -0.00236 -0.00192 2.91377 R14 5.14974 0.00041 0.00000 -0.13058 -0.13223 5.01752 R15 2.10290 0.00071 0.00000 0.00069 0.00069 2.10359 R16 2.10185 -0.00402 0.00000 -0.01321 -0.01299 2.08885 R17 5.42937 -0.00175 0.00000 0.00628 0.00679 5.43616 R18 2.61922 0.01680 0.00000 0.03967 0.03950 2.65871 R19 2.03772 0.00188 0.00000 0.00093 0.00093 2.03865 R20 2.65837 0.00929 0.00000 0.04190 0.04178 2.70015 R21 2.07510 -0.00237 0.00000 -0.00093 -0.00093 2.07418 R22 2.07236 -0.00077 0.00000 0.00306 0.00306 2.07542 R23 2.75051 0.00173 0.00000 0.00274 0.00277 2.75328 R24 2.80727 -0.01485 0.00000 -0.09478 -0.09487 2.71239 R25 2.02402 0.00103 0.00000 -0.00889 -0.00889 2.01513 R26 2.62771 0.00683 0.00000 0.01943 0.01957 2.64728 A1 2.06624 -0.00009 0.00000 0.01534 0.01512 2.08136 A2 2.10683 0.00019 0.00000 -0.00446 -0.00442 2.10241 A3 2.09621 -0.00013 0.00000 -0.01049 -0.01030 2.08591 A4 2.10759 -0.00017 0.00000 -0.00536 -0.00547 2.10212 A5 2.10393 0.00018 0.00000 0.02185 0.02073 2.12466 A6 1.66100 -0.00050 0.00000 -0.02089 -0.02050 1.64049 A7 2.02408 -0.00009 0.00000 -0.00313 -0.00284 2.02124 A8 1.71163 0.00019 0.00000 0.02542 0.02574 1.73737 A9 1.62773 0.00058 0.00000 -0.04461 -0.04468 1.58305 A10 2.07890 0.00047 0.00000 0.01058 0.01057 2.08947 A11 2.05961 -0.00153 0.00000 -0.01562 -0.01587 2.04374 A12 2.00910 0.00103 0.00000 0.00709 0.00728 2.01638 A13 2.04628 0.00104 0.00000 0.00103 0.00097 2.04725 A14 2.10311 -0.00016 0.00000 0.00300 0.00303 2.10614 A15 2.11486 -0.00071 0.00000 -0.00309 -0.00300 2.11185 A16 1.89016 0.00022 0.00000 0.02091 0.02142 1.91158 A17 1.93343 -0.00043 0.00000 -0.00936 -0.00809 1.92534 A18 1.97516 0.00002 0.00000 -0.01473 -0.01657 1.95859 A19 1.82491 0.00051 0.00000 -0.00176 -0.00244 1.82246 A20 1.91477 -0.00100 0.00000 0.00453 0.00548 1.92025 A21 1.91913 0.00069 0.00000 0.00196 0.00171 1.92084 A22 1.40567 -0.00071 0.00000 0.07148 0.07159 1.47726 A23 1.95018 0.00050 0.00000 0.02278 0.02211 1.97228 A24 1.84637 0.00210 0.00000 0.02242 0.02178 1.86815 A25 1.99006 -0.00320 0.00000 -0.02965 -0.02985 1.96020 A26 1.88961 -0.00064 0.00000 0.01506 0.01461 1.90422 A27 1.92815 0.00236 0.00000 -0.01303 -0.01248 1.91567 A28 1.85230 -0.00115 0.00000 -0.01557 -0.01531 1.83699 A29 1.22131 0.00051 0.00000 0.01522 0.01520 1.23651 A30 1.80219 -0.00196 0.00000 -0.01559 -0.01569 1.78651 A31 1.01954 0.00067 0.00000 0.06697 0.06723 1.08677 A32 2.48773 0.00573 0.00000 0.03867 0.03841 2.52614 A33 2.25737 0.00047 0.00000 -0.02278 -0.02419 2.23318 A34 1.90775 -0.00389 0.00000 -0.03292 -0.03279 1.87496 A35 1.91894 0.00259 0.00000 0.00742 0.00493 1.92388 A36 2.03342 0.00116 0.00000 -0.00501 -0.00517 2.02825 A37 1.90170 -0.00248 0.00000 -0.03263 -0.03250 1.86921 A38 1.89155 -0.00321 0.00000 -0.00589 -0.00549 1.88606 A39 1.88829 -0.00045 0.00000 0.00373 0.00324 1.89152 A40 1.90414 -0.00336 0.00000 -0.00219 -0.00269 1.90145 A41 1.83459 0.00934 0.00000 0.04801 0.04795 1.88254 A42 0.87991 0.00067 0.00000 0.01046 0.00942 0.88933 A43 1.83973 -0.00120 0.00000 -0.01769 -0.01764 1.82208 A44 1.47954 0.00036 0.00000 -0.05696 -0.05620 1.42334 A45 1.78210 0.00199 0.00000 -0.01718 -0.01590 1.76620 A46 1.67013 0.00035 0.00000 0.00703 0.00758 1.67770 A47 0.95387 0.00023 0.00000 -0.05086 -0.04890 0.90497 A48 2.57216 0.00281 0.00000 -0.01990 -0.02001 2.55215 A49 2.29850 0.00208 0.00000 0.03767 0.03487 2.33337 A50 1.92550 -0.00295 0.00000 0.01157 0.01100 1.93650 A51 1.97846 0.00069 0.00000 -0.00888 -0.01094 1.96752 A52 1.88278 -0.00335 0.00000 -0.03365 -0.03331 1.84947 A53 1.86237 0.00082 0.00000 0.01032 0.01001 1.87238 D1 2.90683 -0.00011 0.00000 0.00407 0.00458 2.91141 D2 -0.57436 -0.00039 0.00000 0.04971 0.05054 -0.52383 D3 1.11644 0.00002 0.00000 -0.01169 -0.01182 1.10462 D4 -0.05653 0.00006 0.00000 0.00266 0.00301 -0.05352 D5 2.74546 -0.00022 0.00000 0.04829 0.04897 2.79443 D6 -1.84692 0.00019 0.00000 -0.01311 -0.01339 -1.86031 D7 -0.04042 0.00082 0.00000 0.00290 0.00336 -0.03706 D8 -2.97657 -0.00002 0.00000 -0.00177 -0.00172 -2.97829 D9 2.92406 0.00069 0.00000 0.00493 0.00550 2.92956 D10 -0.01209 -0.00015 0.00000 0.00025 0.00042 -0.01167 D11 -1.64273 0.00028 0.00000 -0.10930 -0.10930 -1.75203 D12 2.64868 -0.00023 0.00000 -0.11400 -0.11408 2.53460 D13 0.48414 -0.00082 0.00000 -0.09836 -0.09819 0.38596 D14 1.17481 -0.00001 0.00000 -0.06647 -0.06611 1.10870 D15 -0.81696 -0.00051 0.00000 -0.07117 -0.07089 -0.88785 D16 -2.98150 -0.00111 0.00000 -0.05553 -0.05500 -3.03650 D17 2.93081 0.00048 0.00000 -0.06099 -0.06005 2.87077 D18 0.93904 -0.00002 0.00000 -0.06569 -0.06482 0.87422 D19 -1.22550 -0.00062 0.00000 -0.05005 -0.04893 -1.27443 D20 -2.51965 -0.00047 0.00000 -0.00381 -0.00404 -2.52369 D21 -1.04340 0.00127 0.00000 0.02452 0.02409 -1.01931 D22 2.93798 -0.00085 0.00000 0.00378 0.00340 2.94139 D23 0.96921 -0.00161 0.00000 0.02377 0.02364 0.99285 D24 1.63245 -0.00022 0.00000 0.00141 0.00145 1.63390 D25 3.10870 0.00152 0.00000 0.02974 0.02957 3.13828 D26 0.80690 -0.00061 0.00000 0.00900 0.00889 0.81579 D27 -1.16187 -0.00136 0.00000 0.02898 0.02913 -1.13274 D28 -0.40633 -0.00026 0.00000 0.00952 0.00986 -0.39647 D29 1.06991 0.00148 0.00000 0.03785 0.03799 1.10790 D30 -1.23189 -0.00065 0.00000 0.01711 0.01731 -1.21458 D31 3.08253 -0.00140 0.00000 0.03710 0.03754 3.12007 D32 -2.98504 -0.00080 0.00000 -0.02148 -0.02183 -3.00687 D33 -0.05035 0.00012 0.00000 -0.01601 -0.01597 -0.06633 D34 0.71816 -0.00105 0.00000 -0.02750 -0.02770 0.69046 D35 -2.63034 -0.00013 0.00000 -0.02202 -0.02185 -2.65218 D36 -0.74527 -0.00002 0.00000 -0.02721 -0.02773 -0.77300 D37 1.30737 0.00074 0.00000 0.01626 0.01632 1.32368 D38 -2.94709 -0.00104 0.00000 -0.00430 -0.00470 -2.95178 D39 2.93598 -0.00012 0.00000 -0.03448 -0.03481 2.90118 D40 -1.29457 0.00063 0.00000 0.00900 0.00924 -1.28533 D41 0.73416 -0.00115 0.00000 -0.01157 -0.01177 0.72239 D42 -0.73407 0.00068 0.00000 -0.00351 -0.00254 -0.73660 D43 -2.76657 0.00035 0.00000 -0.02256 -0.02238 -2.78895 D44 1.46219 0.00090 0.00000 -0.02784 -0.02828 1.43391 D45 0.15092 0.00150 0.00000 0.08317 0.08339 0.23431 D46 -1.87556 -0.00094 0.00000 0.03399 0.03396 -1.84160 D47 2.38622 -0.00049 0.00000 0.05114 0.05087 2.43709 D48 2.26395 0.00108 0.00000 0.10323 0.10343 2.36738 D49 0.23747 -0.00136 0.00000 0.05405 0.05400 0.29147 D50 -1.78394 -0.00091 0.00000 0.07121 0.07092 -1.71303 D51 -2.02141 0.00152 0.00000 0.10476 0.10455 -1.91687 D52 2.23529 -0.00092 0.00000 0.05558 0.05512 2.29041 D53 0.21388 -0.00047 0.00000 0.07274 0.07203 0.28592 D54 0.58013 0.00004 0.00000 -0.02355 -0.02277 0.55737 D55 -1.25790 0.00198 0.00000 0.00663 0.00730 -1.25060 D56 2.60818 -0.00042 0.00000 -0.07203 -0.07228 2.53591 D57 1.24529 0.00066 0.00000 0.01473 0.01474 1.26004 D58 0.70310 -0.00178 0.00000 -0.00671 -0.00653 0.69657 D59 -1.51022 -0.00186 0.00000 -0.00298 -0.00283 -1.51305 D60 2.72837 -0.00167 0.00000 -0.00527 -0.00523 2.72314 D61 1.23268 -0.00160 0.00000 0.00602 0.00554 1.23823 D62 -2.81144 0.00000 0.00000 -0.02414 -0.02409 -2.83553 D63 -1.38507 0.00105 0.00000 0.05241 0.05341 -1.33166 D64 -0.85133 -0.00065 0.00000 -0.00718 -0.00660 -0.85793 D65 0.02914 0.00026 0.00000 0.00739 0.00662 0.03575 D66 0.83866 -0.00047 0.00000 -0.08853 -0.09033 0.74834 D67 -2.76275 -0.00110 0.00000 0.01631 0.01572 -2.74703 D68 -1.89549 0.00015 0.00000 -0.08685 -0.08514 -1.98063 D69 -1.01502 0.00106 0.00000 -0.07227 -0.07193 -1.08694 D70 -0.20549 0.00034 0.00000 -0.16819 -0.16887 -0.37436 D71 2.47628 -0.00029 0.00000 -0.06335 -0.06282 2.41345 D72 1.96202 0.00079 0.00000 -0.01342 -0.01191 1.95011 D73 2.84249 0.00171 0.00000 0.00116 0.00131 2.84380 D74 -2.63117 0.00098 0.00000 -0.09476 -0.09563 -2.72680 D75 0.05060 0.00035 0.00000 0.01008 0.01041 0.06101 D76 2.47697 -0.00254 0.00000 -0.03630 -0.03802 2.43895 D77 -0.12259 -0.00032 0.00000 0.00733 0.00705 -0.11553 D78 -2.69374 0.00051 0.00000 0.07519 0.07569 -2.61805 D79 -2.14055 -0.00012 0.00000 0.02415 0.02460 -2.11595 D80 1.91627 0.00042 0.00000 0.05003 0.05022 1.96650 D81 -0.11626 -0.00019 0.00000 0.02674 0.02666 -0.08960 D82 2.17615 0.00109 0.00000 -0.03377 -0.03382 2.14233 D83 -1.87675 -0.00199 0.00000 -0.04570 -0.04591 -1.92266 D84 0.14489 0.00073 0.00000 -0.01766 -0.01785 0.12704 D85 -1.90376 0.00057 0.00000 -0.00401 -0.00385 -1.90760 D86 -2.41181 -0.00042 0.00000 -0.03394 -0.03291 -2.44471 D87 0.04522 -0.00094 0.00000 -0.02796 -0.02743 0.01779 D88 2.81751 -0.00083 0.00000 0.06845 0.06682 2.88433 Item Value Threshold Converged? Maximum Force 0.016797 0.000450 NO RMS Force 0.002539 0.000300 NO Maximum Displacement 0.203170 0.001800 NO RMS Displacement 0.034809 0.001200 NO Predicted change in Energy=-3.242492D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.614459 -1.348867 -1.691371 2 6 0 -2.235369 -1.368678 -1.770174 3 6 0 -3.480970 1.022183 -1.371194 4 6 0 -4.275940 -0.118599 -1.508802 5 1 0 -4.175382 -2.277222 -1.604114 6 1 0 -1.693485 -2.306724 -1.696046 7 1 0 -3.943161 1.975519 -1.102132 8 1 0 -5.337612 -0.088355 -1.293531 9 6 0 -1.454646 -0.200441 -2.322704 10 1 0 -1.161634 -0.413050 -3.371614 11 1 0 -0.493346 -0.091674 -1.784586 12 6 0 -2.251225 1.117966 -2.253981 13 1 0 -2.603233 1.384628 -3.275809 14 1 0 -1.581445 1.943970 -1.952380 15 6 0 -2.609634 0.654099 0.404401 16 6 0 -3.839450 -0.874538 1.617260 17 6 0 -1.939259 -0.582738 0.387519 18 1 0 -2.182920 1.638558 0.516587 19 1 0 -3.818942 -0.939708 2.712740 20 1 0 -4.712706 -1.318939 1.121161 21 1 0 -0.932822 -0.872427 0.186799 22 8 0 -2.642115 -1.543628 1.125858 23 8 0 -3.750905 0.510745 1.252097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381482 0.000000 3 C 2.396290 2.725238 0.000000 4 C 1.408704 2.407269 1.397246 0.000000 5 H 1.088160 2.148646 3.379724 2.163065 0.000000 6 H 2.146544 1.085846 3.792393 3.389989 2.483774 7 H 3.392165 3.813986 1.093099 2.159040 4.288557 8 H 2.171733 3.389740 2.164820 1.083699 2.497676 9 C 2.526312 1.509833 2.550719 2.937488 3.497398 10 H 3.116941 2.151916 3.382439 3.640834 3.960034 11 H 3.366091 2.159998 3.215192 3.792730 4.285625 12 C 2.874056 2.533322 1.516826 2.486736 3.956262 13 H 3.317380 3.159581 2.128226 2.860062 4.321500 14 H 3.878665 3.381487 2.189900 3.422171 4.966715 15 C 3.068192 2.993406 2.011827 2.652166 3.883084 16 C 3.350022 3.780471 3.557656 3.245648 3.529536 17 C 2.777595 2.315388 2.836496 3.044920 3.440658 18 H 3.981091 3.778293 2.372460 3.401549 4.878587 19 H 4.427800 4.773703 4.543319 4.324868 4.533345 20 H 3.019500 3.807820 3.634537 2.923745 2.938392 21 H 3.308427 2.402631 3.536939 3.823579 3.961693 22 O 2.986664 2.929684 3.677272 3.411968 3.215869 23 O 3.484362 3.868230 2.686278 2.879983 4.013837 6 7 8 9 10 6 H 0.000000 7 H 4.873538 0.000000 8 H 4.285189 2.498140 0.000000 9 C 2.210468 3.523819 4.018605 0.000000 10 H 2.583871 4.311926 4.675752 1.109626 0.000000 11 H 2.520837 4.079246 4.869092 1.107023 1.751727 12 C 3.514379 2.219189 3.450139 1.541900 2.186395 13 H 4.116961 2.620960 3.684553 2.177178 2.306303 14 H 4.259889 2.510302 4.321252 2.179843 2.783165 15 C 3.744019 2.407090 3.297890 3.082424 4.182559 16 C 4.199324 3.940644 3.366791 4.654569 5.680892 17 C 2.715470 3.574822 3.823500 2.779624 3.842470 18 H 4.549784 2.415003 4.026269 3.460328 4.513338 19 H 5.081702 4.802835 4.368223 5.611783 6.660181 20 H 4.245947 4.048294 2.781292 4.870955 5.797911 21 H 2.486146 4.339847 4.712571 2.649806 3.595230 22 O 3.073330 4.363605 3.903456 3.886749 4.867986 23 O 4.567566 2.779373 3.058886 4.307876 5.379259 11 12 13 14 15 11 H 0.000000 12 C 2.184879 0.000000 13 H 2.975707 1.113171 0.000000 14 H 2.314295 1.105373 1.763059 0.000000 15 C 3.134727 2.722246 3.752020 2.876692 0.000000 16 C 4.835477 4.634549 5.529393 5.077884 2.306557 17 C 2.655155 3.157093 4.210862 3.462284 1.406930 18 H 3.338226 2.819881 3.824057 2.559462 1.078810 19 H 5.657269 5.600007 6.537828 5.923288 3.054681 20 H 5.268068 4.836216 5.576065 5.467909 2.971454 21 H 2.165426 3.414272 4.458051 3.595676 2.278010 22 O 3.898213 4.319744 5.286858 4.771154 2.313344 23 O 4.494001 3.861392 4.752132 4.126665 1.428860 16 17 18 19 20 16 C 0.000000 17 C 2.282134 0.000000 18 H 3.204875 2.238344 0.000000 19 H 1.097608 3.011194 3.761265 0.000000 20 H 1.098263 2.961795 3.938543 1.864337 0.000000 21 H 3.239554 1.066360 2.824278 3.835960 3.919174 22 O 1.456972 1.400879 3.272367 2.065874 2.082751 23 O 1.435338 2.285883 2.066765 2.059592 2.071219 21 22 23 21 H 0.000000 22 O 2.062529 0.000000 23 O 3.315059 2.337906 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 -0.675148 -0.755445 1.432441 2 6 0 -1.137939 -1.368761 0.284330 3 6 0 -0.865928 1.342860 0.290982 4 6 0 -0.550690 0.647457 1.461169 5 1 0 -0.255937 -1.347524 2.243488 6 1 0 -1.043122 -2.443056 0.157995 7 1 0 -0.663978 2.415224 0.226819 8 1 0 -0.052055 1.141439 2.286850 9 6 0 -2.102657 -0.679576 -0.650516 10 1 0 -3.130692 -1.053298 -0.464110 11 1 0 -1.891613 -0.964675 -1.699172 12 6 0 -2.063546 0.854612 -0.501536 13 1 0 -2.974212 1.191094 0.043089 14 1 0 -2.128889 1.328615 -1.497981 15 6 0 0.624366 0.732782 -0.914951 16 6 0 2.406140 -0.053418 0.320921 17 6 0 0.654272 -0.670953 -1.004880 18 1 0 0.419974 1.443710 -1.700212 19 1 0 3.441811 -0.062114 -0.042470 20 1 0 2.273706 -0.106496 1.409877 21 1 0 0.234656 -1.374453 -1.687619 22 8 0 1.731704 -1.196539 -0.280061 23 8 0 1.772937 1.138314 -0.167978 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9522881 1.0750505 0.9880220 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.7283552715 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex2\exo\endo ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999917 0.011671 0.003233 0.004474 Ang= 1.48 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.435353643553E-02 A.U. after 16 cycles NFock= 15 Conv=0.69D-08 -V/T= 0.9999 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 0.001166626 -0.001209372 -0.000271947 2 6 -0.000072134 0.002497181 -0.000696791 3 6 0.001227389 0.000040799 -0.001604959 4 6 0.001112011 0.000757038 0.001487585 5 1 -0.000044434 0.000010200 -0.000238262 6 1 0.000499812 -0.000094346 -0.000275791 7 1 0.000346117 -0.000553028 -0.000523121 8 1 -0.000121492 -0.000272506 0.000227441 9 6 -0.001615830 -0.001435811 0.002518359 10 1 -0.002163350 -0.000555030 -0.000009906 11 1 0.000826268 -0.000028822 -0.000148310 12 6 0.001746061 0.001384026 0.000127399 13 1 0.000131640 -0.000077551 0.000596725 14 1 -0.001512594 0.000002723 0.001332173 15 6 0.001806702 -0.007459094 0.003753974 16 6 -0.005149523 -0.007540514 0.005189636 17 6 -0.002718367 0.001096454 -0.003247522 18 1 -0.001300810 0.000384670 -0.003274048 19 1 -0.001110546 -0.000259215 0.001178251 20 1 0.000010850 -0.000646932 -0.000221397 21 1 0.001482066 -0.000113839 0.000723945 22 8 0.001662675 0.007276982 -0.004025032 23 8 0.003790862 0.006795988 -0.002598400 ------------------------------------------------------------------- Cartesian Forces: Max 0.007540514 RMS 0.002423360 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006611787 RMS 0.001144411 Search for a saddle point. Step number 29 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 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.22191 -0.00283 0.00133 0.00438 0.00516 Eigenvalues --- 0.00970 0.01063 0.01149 0.01435 0.01485 Eigenvalues --- 0.01665 0.01819 0.01984 0.02133 0.02189 Eigenvalues --- 0.02401 0.02689 0.02854 0.02974 0.03449 Eigenvalues --- 0.03585 0.03821 0.04219 0.04641 0.04918 Eigenvalues --- 0.05168 0.05665 0.05751 0.06129 0.06483 Eigenvalues --- 0.07025 0.07635 0.07934 0.08554 0.08972 Eigenvalues --- 0.09929 0.10451 0.10593 0.13677 0.15592 Eigenvalues --- 0.18390 0.18725 0.19686 0.20767 0.22263 Eigenvalues --- 0.22705 0.22991 0.23519 0.24724 0.25923 Eigenvalues --- 0.26819 0.27055 0.27644 0.28085 0.28437 Eigenvalues --- 0.28766 0.31237 0.33222 0.38713 0.44454 Eigenvalues --- 0.49253 0.55010 0.66896 Eigenvectors required to have negative eigenvalues: R6 R7 R18 A29 D58 1 -0.54838 0.22151 0.21571 -0.18707 -0.18675 R2 D38 R1 A22 D60 1 -0.15190 -0.15025 0.14942 -0.13990 -0.13852 RFO step: Lambda0=2.526196725D-06 Lambda=-3.13730825D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.883 Iteration 1 RMS(Cart)= 0.03715024 RMS(Int)= 0.00203347 Iteration 2 RMS(Cart)= 0.00150679 RMS(Int)= 0.00080497 Iteration 3 RMS(Cart)= 0.00000304 RMS(Int)= 0.00080496 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00080496 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61062 -0.00179 0.00000 0.00664 0.00680 2.61743 R2 2.66206 0.00000 0.00000 -0.00116 -0.00073 2.66133 R3 2.05632 0.00000 0.00000 -0.00210 -0.00210 2.05423 R4 2.05195 0.00031 0.00000 0.00313 0.00313 2.05508 R5 2.85317 -0.00237 0.00000 0.00061 0.00155 2.85472 R6 4.37545 -0.00133 0.00000 -0.17167 -0.17180 4.20365 R7 2.64041 -0.00047 0.00000 -0.01104 -0.01081 2.62960 R8 2.06566 -0.00076 0.00000 -0.00361 -0.00361 2.06205 R9 2.86639 -0.00229 0.00000 -0.00413 -0.00423 2.86215 R10 2.04789 0.00016 0.00000 0.00209 0.00209 2.04999 R11 2.09689 -0.00046 0.00000 0.00243 0.00243 2.09932 R12 2.09197 0.00045 0.00000 -0.00441 -0.00343 2.08854 R13 2.91377 -0.00072 0.00000 0.00223 0.00237 2.91614 R14 5.01752 -0.00036 0.00000 0.12636 0.12549 5.14300 R15 2.10359 -0.00061 0.00000 -0.00070 -0.00070 2.10289 R16 2.08885 -0.00177 0.00000 0.00018 0.00073 2.08959 R17 5.43616 -0.00014 0.00000 -0.09054 -0.09084 5.34532 R18 2.65871 -0.00460 0.00000 -0.00580 -0.00560 2.65312 R19 2.03865 -0.00050 0.00000 -0.00559 -0.00559 2.03306 R20 2.70015 0.00004 0.00000 -0.01686 -0.01659 2.68356 R21 2.07418 0.00117 0.00000 -0.00115 -0.00115 2.07303 R22 2.07542 0.00035 0.00000 -0.00027 -0.00027 2.07514 R23 2.75328 0.00167 0.00000 -0.00241 -0.00302 2.75025 R24 2.71239 0.00601 0.00000 0.01428 0.01363 2.72602 R25 2.01513 0.00129 0.00000 0.00633 0.00633 2.02145 R26 2.64728 -0.00281 0.00000 0.01478 0.01504 2.66232 A1 2.08136 -0.00088 0.00000 -0.00976 -0.00978 2.07158 A2 2.10241 0.00041 0.00000 0.00331 0.00328 2.10569 A3 2.08591 0.00042 0.00000 0.00493 0.00498 2.09088 A4 2.10212 -0.00011 0.00000 -0.00055 -0.00068 2.10144 A5 2.12466 0.00037 0.00000 -0.01344 -0.01556 2.10909 A6 1.64049 -0.00118 0.00000 0.03025 0.03057 1.67107 A7 2.02124 -0.00018 0.00000 -0.00362 -0.00370 2.01754 A8 1.73737 0.00086 0.00000 -0.01757 -0.01748 1.71989 A9 1.58305 0.00014 0.00000 0.04829 0.04858 1.63164 A10 2.08947 -0.00008 0.00000 0.00580 0.00522 2.09469 A11 2.04374 0.00042 0.00000 0.02629 0.02480 2.06855 A12 2.01638 -0.00028 0.00000 0.00209 0.00171 2.01809 A13 2.04725 0.00033 0.00000 0.00626 0.00636 2.05361 A14 2.10614 -0.00039 0.00000 -0.00499 -0.00498 2.10116 A15 2.11185 0.00013 0.00000 -0.00033 -0.00038 2.11148 A16 1.91158 -0.00107 0.00000 -0.01680 -0.01643 1.89515 A17 1.92534 0.00041 0.00000 0.00506 0.00632 1.93166 A18 1.95859 0.00095 0.00000 0.00836 0.00660 1.96519 A19 1.82246 0.00071 0.00000 0.00549 0.00505 1.82751 A20 1.92025 -0.00007 0.00000 -0.01057 -0.01000 1.91025 A21 1.92084 -0.00096 0.00000 0.00793 0.00778 1.92862 A22 1.47726 -0.00096 0.00000 -0.07222 -0.07168 1.40558 A23 1.97228 -0.00092 0.00000 0.00062 -0.00084 1.97145 A24 1.86815 0.00036 0.00000 0.00058 0.00099 1.86915 A25 1.96020 -0.00072 0.00000 -0.00424 -0.00374 1.95646 A26 1.90422 0.00000 0.00000 -0.00240 -0.00206 1.90217 A27 1.91567 0.00131 0.00000 0.00503 0.00561 1.92128 A28 1.83699 0.00001 0.00000 0.00022 -0.00008 1.83691 A29 1.23651 -0.00071 0.00000 0.04834 0.04832 1.28483 A30 1.78651 0.00018 0.00000 -0.00619 -0.00603 1.78048 A31 1.08677 -0.00106 0.00000 -0.08380 -0.08081 1.00596 A32 2.52614 -0.00099 0.00000 -0.00741 -0.00743 2.51871 A33 2.23318 0.00057 0.00000 0.04256 0.03869 2.27187 A34 1.87496 0.00118 0.00000 0.01684 0.01653 1.89149 A35 1.92388 -0.00075 0.00000 0.02219 0.01901 1.94289 A36 2.02825 -0.00061 0.00000 0.00249 0.00246 2.03071 A37 1.86921 0.00242 0.00000 0.00608 0.00626 1.87547 A38 1.88606 0.00163 0.00000 -0.00288 -0.00268 1.88338 A39 1.89152 0.00072 0.00000 0.00302 0.00311 1.89463 A40 1.90145 0.00181 0.00000 -0.00270 -0.00259 1.89886 A41 1.88254 -0.00661 0.00000 -0.00666 -0.00734 1.87520 A42 0.88933 -0.00014 0.00000 -0.00353 -0.00483 0.88450 A43 1.82208 0.00013 0.00000 0.03232 0.03196 1.85404 A44 1.42334 0.00012 0.00000 0.05916 0.05940 1.48274 A45 1.76620 0.00013 0.00000 0.01374 0.01462 1.78082 A46 1.67770 0.00062 0.00000 0.01030 0.01072 1.68842 A47 0.90497 -0.00012 0.00000 0.05474 0.05621 0.96118 A48 2.55215 0.00003 0.00000 0.01612 0.01564 2.56779 A49 2.33337 0.00028 0.00000 -0.01040 -0.01464 2.31873 A50 1.93650 -0.00077 0.00000 -0.01460 -0.01526 1.92124 A51 1.96752 0.00041 0.00000 -0.01107 -0.01337 1.95416 A52 1.84947 0.00487 0.00000 0.00555 0.00592 1.85539 A53 1.87238 0.00136 0.00000 -0.00441 -0.00399 1.86839 D1 2.91141 -0.00026 0.00000 0.02014 0.02056 2.93197 D2 -0.52383 0.00002 0.00000 -0.05226 -0.05169 -0.57552 D3 1.10462 -0.00051 0.00000 0.02219 0.02229 1.12691 D4 -0.05352 0.00000 0.00000 0.02951 0.02967 -0.02385 D5 2.79443 0.00028 0.00000 -0.04290 -0.04258 2.75185 D6 -1.86031 -0.00025 0.00000 0.03155 0.03140 -1.82891 D7 -0.03706 0.00067 0.00000 0.01917 0.01926 -0.01780 D8 -2.97829 0.00024 0.00000 0.01391 0.01368 -2.96461 D9 2.92956 0.00041 0.00000 0.00975 0.01007 2.93963 D10 -0.01167 -0.00001 0.00000 0.00448 0.00449 -0.00718 D11 -1.75203 0.00002 0.00000 0.12201 0.12208 -1.62995 D12 2.53460 -0.00045 0.00000 0.12212 0.12187 2.65647 D13 0.38596 -0.00018 0.00000 0.10227 0.10225 0.48821 D14 1.10870 0.00030 0.00000 0.05335 0.05373 1.16243 D15 -0.88785 -0.00018 0.00000 0.05346 0.05351 -0.83434 D16 -3.03650 0.00009 0.00000 0.03361 0.03390 -3.00260 D17 2.87077 0.00130 0.00000 0.05726 0.05789 2.92866 D18 0.87422 0.00083 0.00000 0.05737 0.05767 0.93189 D19 -1.27443 0.00110 0.00000 0.03752 0.03806 -1.23637 D20 -2.52369 -0.00071 0.00000 -0.00167 -0.00197 -2.52566 D21 -1.01931 -0.00003 0.00000 -0.01594 -0.01606 -1.03538 D22 2.94139 -0.00034 0.00000 -0.01896 -0.01954 2.92185 D23 0.99285 -0.00077 0.00000 -0.01563 -0.01555 0.97730 D24 1.63390 -0.00047 0.00000 -0.00512 -0.00513 1.62877 D25 3.13828 0.00021 0.00000 -0.01939 -0.01923 3.11905 D26 0.81579 -0.00010 0.00000 -0.02241 -0.02271 0.79309 D27 -1.13274 -0.00053 0.00000 -0.01908 -0.01872 -1.15146 D28 -0.39647 -0.00039 0.00000 -0.00908 -0.00879 -0.40526 D29 1.10790 0.00028 0.00000 -0.02336 -0.02288 1.08502 D30 -1.21458 -0.00003 0.00000 -0.02638 -0.02636 -1.24094 D31 3.12007 -0.00046 0.00000 -0.02304 -0.02237 3.09770 D32 -3.00687 -0.00043 0.00000 0.03556 0.03525 -2.97162 D33 -0.06633 -0.00007 0.00000 0.04028 0.04031 -0.02601 D34 0.69046 -0.00046 0.00000 -0.03012 -0.03072 0.65974 D35 -2.65218 -0.00010 0.00000 -0.02540 -0.02566 -2.67784 D36 -0.77300 0.00033 0.00000 0.08562 0.08567 -0.68733 D37 1.32368 0.00002 0.00000 0.08341 0.08328 1.40696 D38 -2.95178 -0.00013 0.00000 0.08177 0.08179 -2.87000 D39 2.90118 0.00025 0.00000 0.02193 0.02183 2.92301 D40 -1.28533 -0.00005 0.00000 0.01971 0.01944 -1.26589 D41 0.72239 -0.00021 0.00000 0.01807 0.01795 0.74034 D42 -0.73660 -0.00050 0.00000 0.00929 0.01050 -0.72610 D43 -2.78895 0.00017 0.00000 0.02349 0.02390 -2.76505 D44 1.43391 0.00033 0.00000 0.02899 0.02902 1.46293 D45 0.23431 0.00033 0.00000 -0.11436 -0.11415 0.12016 D46 -1.84160 0.00045 0.00000 -0.11386 -0.11348 -1.95508 D47 2.43709 -0.00028 0.00000 -0.11554 -0.11531 2.32178 D48 2.36738 -0.00043 0.00000 -0.13766 -0.13768 2.22970 D49 0.29147 -0.00031 0.00000 -0.13716 -0.13701 0.15446 D50 -1.71303 -0.00104 0.00000 -0.13884 -0.13884 -1.85187 D51 -1.91687 -0.00016 0.00000 -0.13255 -0.13291 -2.04978 D52 2.29041 -0.00004 0.00000 -0.13204 -0.13224 2.15817 D53 0.28592 -0.00077 0.00000 -0.13373 -0.13407 0.15184 D54 0.55737 -0.00001 0.00000 0.01882 0.01940 0.57677 D55 -1.25060 0.00032 0.00000 -0.01486 -0.01369 -1.26429 D56 2.53591 0.00052 0.00000 0.06052 0.05989 2.59579 D57 1.26004 -0.00013 0.00000 0.00689 0.00733 1.26737 D58 0.69657 -0.00054 0.00000 0.02442 0.02375 0.72032 D59 -1.51305 0.00019 0.00000 0.02288 0.02331 -1.48974 D60 2.72314 -0.00046 0.00000 0.02310 0.02300 2.74614 D61 1.23823 0.00037 0.00000 -0.01871 -0.01981 1.21842 D62 -2.83553 0.00106 0.00000 0.04253 0.04376 -2.79177 D63 -1.33166 -0.00125 0.00000 -0.03376 -0.03429 -1.36595 D64 -0.85793 -0.00047 0.00000 0.00543 0.00621 -0.85172 D65 0.03575 -0.00047 0.00000 0.00206 0.00155 0.03730 D66 0.74834 -0.00010 0.00000 0.11720 0.11635 0.86469 D67 -2.74703 -0.00037 0.00000 -0.02024 -0.01982 -2.76686 D68 -1.98063 0.00083 0.00000 0.12259 0.12445 -1.85619 D69 -1.08694 0.00082 0.00000 0.11921 0.11978 -0.96716 D70 -0.37436 0.00120 0.00000 0.23436 0.23458 -0.13978 D71 2.41345 0.00093 0.00000 0.09692 0.09841 2.51186 D72 1.95011 -0.00022 0.00000 0.00807 0.00867 1.95878 D73 2.84380 -0.00022 0.00000 0.00470 0.00401 2.84780 D74 -2.72680 0.00016 0.00000 0.11985 0.11880 -2.60800 D75 0.06101 -0.00012 0.00000 -0.01760 -0.01737 0.04364 D76 2.43895 0.00144 0.00000 0.00320 0.00271 2.44166 D77 -0.11553 -0.00001 0.00000 -0.00795 -0.00797 -0.12350 D78 -2.61805 -0.00131 0.00000 -0.11100 -0.11006 -2.72811 D79 -2.11595 0.00037 0.00000 -0.03535 -0.03521 -2.15116 D80 1.96650 -0.00087 0.00000 -0.04414 -0.04423 1.92227 D81 -0.08960 0.00020 0.00000 -0.03894 -0.03884 -0.12845 D82 2.14233 -0.00019 0.00000 0.03055 0.03043 2.17276 D83 -1.92266 0.00136 0.00000 0.02991 0.02997 -1.89268 D84 0.12704 -0.00046 0.00000 0.02834 0.02824 0.15528 D85 -1.90760 0.00029 0.00000 -0.00208 -0.00189 -1.90949 D86 -2.44471 0.00043 0.00000 0.00640 0.00717 -2.43755 D87 0.01779 0.00022 0.00000 0.03582 0.03565 0.05344 D88 2.88433 0.00003 0.00000 -0.07070 -0.07045 2.81389 Item Value Threshold Converged? Maximum Force 0.006612 0.000450 NO RMS Force 0.001144 0.000300 NO Maximum Displacement 0.196728 0.001800 NO RMS Displacement 0.037212 0.001200 NO Predicted change in Energy=-1.943721D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.607970 -1.352885 -1.671247 2 6 0 -2.223517 -1.350651 -1.712928 3 6 0 -3.509324 1.026670 -1.411685 4 6 0 -4.282058 -0.124849 -1.526730 5 1 0 -4.157949 -2.285608 -1.575167 6 1 0 -1.668822 -2.282152 -1.627601 7 1 0 -3.978200 1.973835 -1.140162 8 1 0 -5.348066 -0.104230 -1.326714 9 6 0 -1.469097 -0.195876 -2.328900 10 1 0 -1.265738 -0.434113 -3.394742 11 1 0 -0.469538 -0.092932 -1.868713 12 6 0 -2.245197 1.134871 -2.238875 13 1 0 -2.549975 1.446218 -3.262838 14 1 0 -1.578649 1.939361 -1.876633 15 6 0 -2.584901 0.639766 0.425458 16 6 0 -3.840806 -0.879568 1.614263 17 6 0 -1.939424 -0.605494 0.363686 18 1 0 -2.174024 1.633519 0.458461 19 1 0 -3.837317 -0.967826 2.707700 20 1 0 -4.718541 -1.286981 1.095166 21 1 0 -0.917382 -0.889094 0.224856 22 8 0 -2.652846 -1.558018 1.117710 23 8 0 -3.711319 0.518117 1.281617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385082 0.000000 3 C 2.395701 2.719504 0.000000 4 C 1.408316 2.403093 1.391527 0.000000 5 H 1.087051 2.152940 3.379145 2.164862 0.000000 6 H 2.150753 1.087502 3.792409 3.390153 2.489682 7 H 3.389128 3.802523 1.091188 2.155514 4.285370 8 H 2.169280 3.386079 2.160353 1.084806 2.497302 9 C 2.519117 1.510654 2.549202 2.925965 3.487838 10 H 3.049693 2.141467 3.331679 3.561362 3.886357 11 H 3.387658 2.163925 3.271495 3.827961 4.300974 12 C 2.892798 2.540652 1.514586 2.498569 3.974771 13 H 3.389320 3.214230 2.126767 2.912461 4.400038 14 H 3.872881 3.356610 2.185563 3.419329 4.959237 15 C 3.068142 2.943646 2.092688 2.697409 3.877472 16 C 3.327585 3.729309 3.591655 3.260390 3.499999 17 C 2.735615 2.224476 2.877583 3.048380 3.391723 18 H 3.938332 3.690887 2.376707 3.387720 4.840573 19 H 4.401823 4.721531 4.588564 4.340369 4.492471 20 H 2.981737 3.756939 3.619321 2.900933 2.905546 21 H 3.324089 2.382022 3.614772 3.869518 3.961263 22 O 2.955102 2.870512 3.716450 3.420727 3.169591 23 O 3.497247 3.830555 2.748327 2.936999 4.027600 6 7 8 9 10 6 H 0.000000 7 H 4.866647 0.000000 8 H 4.286107 2.495935 0.000000 9 C 2.210036 3.523683 4.007390 0.000000 10 H 2.588535 4.270690 4.588133 1.110914 0.000000 11 H 2.507808 4.136789 4.908556 1.105210 1.754737 12 C 3.518794 2.216829 3.463410 1.543154 2.181073 13 H 4.165474 2.612270 3.739221 2.176468 2.280857 14 H 4.229813 2.510263 4.322866 2.185357 2.834775 15 C 3.686713 2.484389 3.355401 3.087038 4.181786 16 C 4.146618 3.968331 3.394456 4.651986 5.649738 17 C 2.617180 3.615398 3.837650 2.763876 3.822173 18 H 4.465351 2.434432 4.034992 3.407784 4.466235 19 H 5.022415 4.845540 4.393706 5.618871 6.643619 20 H 4.207685 4.022154 2.767798 4.844959 5.727871 21 H 2.436568 4.407748 4.759657 2.703074 3.664676 22 O 3.004897 4.396423 3.918280 3.890477 4.852778 23 O 4.525136 2.838196 3.141599 4.309662 5.362457 11 12 13 14 15 11 H 0.000000 12 C 2.190316 0.000000 13 H 2.939521 1.112801 0.000000 14 H 2.315255 1.105762 1.763017 0.000000 15 C 3.205437 2.731153 3.775594 2.828623 0.000000 16 C 4.910740 4.631481 5.555325 5.024945 2.301941 17 C 2.721560 3.145742 4.211171 3.409614 1.403968 18 H 3.361791 2.743964 3.744928 2.429130 1.075850 19 H 5.748994 5.605782 6.567509 5.879577 3.059662 20 H 5.316424 4.806104 5.582585 5.394422 2.951827 21 H 2.284178 3.453911 4.503671 3.585204 2.271183 22 O 3.978949 4.322557 5.312741 4.727753 2.305230 23 O 4.561481 3.863129 4.781439 4.067279 1.420080 16 17 18 19 20 16 C 0.000000 17 C 2.292229 0.000000 18 H 3.229497 2.253263 0.000000 19 H 1.096998 3.037711 3.820028 0.000000 20 H 1.098119 2.953469 3.925465 1.865122 0.000000 21 H 3.236812 1.069707 2.827949 3.833632 3.919765 22 O 1.455372 1.408838 3.293901 2.068663 2.083522 23 O 1.442548 2.290133 2.070021 2.063399 2.075485 21 22 23 21 H 0.000000 22 O 2.063124 0.000000 23 O 3.301980 2.336144 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 -0.650383 -0.760403 1.427854 2 6 0 -1.073720 -1.367210 0.256947 3 6 0 -0.919662 1.347170 0.321052 4 6 0 -0.578478 0.645346 1.473174 5 1 0 -0.217372 -1.349686 2.232171 6 1 0 -0.957251 -2.439699 0.119598 7 1 0 -0.728072 2.419570 0.258271 8 1 0 -0.099413 1.143637 2.309240 9 6 0 -2.096838 -0.702457 -0.633787 10 1 0 -3.105295 -1.075102 -0.353998 11 1 0 -1.962843 -1.017504 -1.684633 12 6 0 -2.068782 0.836470 -0.523152 13 1 0 -3.009234 1.181827 -0.038793 14 1 0 -2.077617 1.289838 -1.531660 15 6 0 0.627944 0.716203 -0.938370 16 6 0 2.402296 -0.018290 0.330931 17 6 0 0.645173 -0.687030 -0.980411 18 1 0 0.342229 1.429583 -1.691304 19 1 0 3.445960 -0.027148 -0.006844 20 1 0 2.241362 -0.033454 1.417087 21 1 0 0.289413 -1.397868 -1.696244 22 8 0 1.745267 -1.179310 -0.250837 23 8 0 1.768836 1.156462 -0.216454 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9479363 1.0752947 0.9887141 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.6473825868 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex2\exo\endo ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999970 0.003979 0.000107 -0.006658 Ang= 0.89 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.565928716549E-02 A.U. after 16 cycles NFock= 15 Conv=0.73D-08 -V/T= 0.9998 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 0.002766216 -0.001808660 -0.000204194 2 6 -0.001643573 0.001237106 -0.002149093 3 6 0.000694298 0.000233551 -0.003211078 4 6 0.001029548 0.002443237 0.001644495 5 1 -0.000045471 -0.000066853 -0.000006603 6 1 0.000101392 0.000045650 0.000071426 7 1 0.000621141 -0.000592026 0.000081856 8 1 -0.000108485 -0.000168189 0.000312548 9 6 -0.001347915 -0.000962794 0.001591956 10 1 -0.001204958 -0.000446131 0.000265036 11 1 0.000591524 0.000362651 0.000383841 12 6 0.000374885 0.000097514 0.000342703 13 1 0.000112250 0.000068913 0.000450617 14 1 -0.001319200 -0.000316576 0.000950268 15 6 0.002557951 -0.007261705 0.003018447 16 6 -0.003164507 -0.004929930 0.003273911 17 6 -0.002604979 0.003396672 0.000498741 18 1 -0.001284797 -0.000408758 -0.001599331 19 1 -0.000791988 -0.000270285 0.000901418 20 1 0.000009833 -0.000537536 -0.000085133 21 1 0.000360338 0.000002494 -0.000429106 22 8 0.001261634 0.005767036 -0.003241466 23 8 0.003034864 0.004114621 -0.002861259 ------------------------------------------------------------------- Cartesian Forces: Max 0.007261705 RMS 0.001979386 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005755060 RMS 0.000956526 Search for a saddle point. Step number 30 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 27 28 29 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.22408 0.00057 0.00134 0.00354 0.00480 Eigenvalues --- 0.00947 0.01023 0.01158 0.01439 0.01477 Eigenvalues --- 0.01671 0.01821 0.02005 0.02125 0.02180 Eigenvalues --- 0.02391 0.02621 0.02834 0.02986 0.03383 Eigenvalues --- 0.03595 0.03836 0.04217 0.04608 0.04880 Eigenvalues --- 0.05214 0.05671 0.05694 0.06090 0.06446 Eigenvalues --- 0.07080 0.07623 0.07964 0.08640 0.09038 Eigenvalues --- 0.09946 0.10479 0.10593 0.13716 0.15544 Eigenvalues --- 0.18323 0.18708 0.19835 0.21045 0.22282 Eigenvalues --- 0.22720 0.23041 0.23602 0.24726 0.25992 Eigenvalues --- 0.26879 0.27289 0.27646 0.28092 0.28436 Eigenvalues --- 0.28769 0.31292 0.33310 0.39328 0.44546 Eigenvalues --- 0.49293 0.55060 0.67023 Eigenvectors required to have negative eigenvalues: R6 R7 R18 A29 D58 1 -0.54399 0.21935 0.21929 -0.18958 -0.17779 D38 R2 R1 A22 D36 1 -0.15851 -0.15816 0.14854 -0.13717 -0.13669 RFO step: Lambda0=1.817434482D-05 Lambda=-1.50057047D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.966 Iteration 1 RMS(Cart)= 0.03325658 RMS(Int)= 0.00125065 Iteration 2 RMS(Cart)= 0.00140591 RMS(Int)= 0.00063748 Iteration 3 RMS(Cart)= 0.00000144 RMS(Int)= 0.00063748 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00063748 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61743 -0.00260 0.00000 0.00591 0.00584 2.62327 R2 2.66133 0.00137 0.00000 0.00299 0.00296 2.66429 R3 2.05423 0.00008 0.00000 -0.00135 -0.00135 2.05288 R4 2.05508 0.00002 0.00000 0.00521 0.00521 2.06030 R5 2.85472 -0.00179 0.00000 -0.00865 -0.00968 2.84504 R6 4.20365 -0.00005 0.00000 -0.15944 -0.15907 4.04458 R7 2.62960 -0.00137 0.00000 -0.00330 -0.00325 2.62635 R8 2.06205 -0.00076 0.00000 -0.00515 -0.00515 2.05690 R9 2.86215 -0.00304 0.00000 -0.01948 -0.01943 2.84272 R10 2.04999 0.00016 0.00000 0.00303 0.00303 2.05302 R11 2.09932 -0.00038 0.00000 -0.00383 -0.00383 2.09549 R12 2.08854 0.00061 0.00000 0.00569 0.00418 2.09273 R13 2.91614 -0.00112 0.00000 0.00297 0.00280 2.91894 R14 5.14300 -0.00029 0.00000 -0.15800 -0.15693 4.98608 R15 2.10289 -0.00043 0.00000 -0.00565 -0.00565 2.09724 R16 2.08959 -0.00151 0.00000 -0.00510 -0.00460 2.08499 R17 5.34532 0.00031 0.00000 -0.10180 -0.10213 5.24320 R18 2.65312 -0.00576 0.00000 -0.01219 -0.01157 2.64155 R19 2.03306 -0.00092 0.00000 -0.00963 -0.00963 2.02343 R20 2.68356 -0.00078 0.00000 -0.01799 -0.01797 2.66559 R21 2.07303 0.00092 0.00000 0.00219 0.00219 2.07521 R22 2.07514 0.00023 0.00000 -0.00012 -0.00012 2.07503 R23 2.75025 0.00035 0.00000 -0.00725 -0.00755 2.74270 R24 2.72602 0.00353 0.00000 0.02152 0.02111 2.74713 R25 2.02145 0.00040 0.00000 0.00901 0.00901 2.03046 R26 2.66232 -0.00269 0.00000 -0.00062 -0.00035 2.66197 A1 2.07158 -0.00088 0.00000 -0.01001 -0.01105 2.06053 A2 2.10569 0.00037 0.00000 0.00366 0.00421 2.10990 A3 2.09088 0.00046 0.00000 0.00404 0.00444 2.09532 A4 2.10144 -0.00006 0.00000 -0.01349 -0.01361 2.08783 A5 2.10909 0.00038 0.00000 0.00771 0.00723 2.11633 A6 1.67107 -0.00089 0.00000 0.01809 0.01811 1.68917 A7 2.01754 -0.00016 0.00000 -0.00681 -0.00689 2.01065 A8 1.71989 0.00044 0.00000 0.01463 0.01507 1.73496 A9 1.63164 0.00002 0.00000 0.00316 0.00271 1.63435 A10 2.09469 0.00004 0.00000 0.00961 0.00815 2.10284 A11 2.06855 0.00044 0.00000 0.02914 0.02744 2.09598 A12 2.01809 -0.00022 0.00000 0.00426 0.00265 2.02074 A13 2.05361 0.00018 0.00000 0.01161 0.01067 2.06428 A14 2.10116 -0.00021 0.00000 -0.00547 -0.00506 2.09610 A15 2.11148 0.00008 0.00000 -0.00300 -0.00268 2.10880 A16 1.89515 -0.00070 0.00000 -0.01549 -0.01563 1.87952 A17 1.93166 0.00033 0.00000 0.00774 0.00722 1.93888 A18 1.96519 0.00058 0.00000 0.00241 0.00289 1.96808 A19 1.82751 0.00049 0.00000 0.03398 0.03448 1.86200 A20 1.91025 0.00011 0.00000 -0.00148 -0.00130 1.90894 A21 1.92862 -0.00082 0.00000 -0.02496 -0.02548 1.90315 A22 1.40558 -0.00047 0.00000 0.00607 0.00515 1.41074 A23 1.97145 -0.00026 0.00000 0.00380 0.00290 1.97435 A24 1.86915 0.00015 0.00000 0.03555 0.03526 1.90441 A25 1.95646 -0.00089 0.00000 -0.06633 -0.06562 1.89084 A26 1.90217 0.00017 0.00000 0.01539 0.01526 1.91743 A27 1.92128 0.00073 0.00000 0.01826 0.01703 1.93831 A28 1.83691 0.00014 0.00000 -0.00449 -0.00409 1.83282 A29 1.28483 -0.00018 0.00000 0.05675 0.05565 1.34047 A30 1.78048 0.00018 0.00000 -0.00536 -0.00497 1.77551 A31 1.00596 -0.00055 0.00000 -0.04722 -0.04590 0.96006 A32 2.51871 -0.00112 0.00000 -0.01274 -0.01322 2.50550 A33 2.27187 0.00022 0.00000 0.02427 0.02284 2.29471 A34 1.89149 0.00110 0.00000 0.01762 0.01740 1.90889 A35 1.94289 -0.00076 0.00000 0.00478 0.00313 1.94602 A36 2.03071 -0.00050 0.00000 -0.00274 -0.00279 2.02792 A37 1.87547 0.00182 0.00000 0.01926 0.01926 1.89472 A38 1.88338 0.00136 0.00000 0.00623 0.00640 1.88978 A39 1.89463 0.00046 0.00000 -0.00278 -0.00265 1.89198 A40 1.89886 0.00142 0.00000 0.00673 0.00669 1.90555 A41 1.87520 -0.00507 0.00000 -0.02946 -0.02978 1.84542 A42 0.88450 -0.00011 0.00000 0.03420 0.03468 0.91918 A43 1.85404 0.00021 0.00000 0.02023 0.01952 1.87356 A44 1.48274 -0.00013 0.00000 0.03601 0.03711 1.51984 A45 1.78082 -0.00014 0.00000 0.01927 0.01896 1.79978 A46 1.68842 0.00062 0.00000 0.01052 0.00946 1.69788 A47 0.96118 -0.00033 0.00000 0.00163 0.00223 0.96342 A48 2.56779 -0.00031 0.00000 0.04377 0.04376 2.61155 A49 2.31873 0.00019 0.00000 -0.01760 -0.01866 2.30007 A50 1.92124 -0.00039 0.00000 -0.02395 -0.02504 1.89620 A51 1.95416 0.00023 0.00000 0.00787 0.00696 1.96111 A52 1.85539 0.00346 0.00000 0.03052 0.03122 1.88661 A53 1.86839 0.00093 0.00000 0.00766 0.00768 1.87608 D1 2.93197 -0.00027 0.00000 0.01828 0.01812 2.95009 D2 -0.57552 0.00024 0.00000 -0.02338 -0.02340 -0.59891 D3 1.12691 -0.00022 0.00000 -0.00712 -0.00748 1.11942 D4 -0.02385 -0.00004 0.00000 0.03197 0.03180 0.00795 D5 2.75185 0.00047 0.00000 -0.00969 -0.00972 2.74213 D6 -1.82891 0.00001 0.00000 0.00657 0.00619 -1.82272 D7 -0.01780 0.00059 0.00000 0.07767 0.07712 0.05933 D8 -2.96461 0.00028 0.00000 0.06010 0.05990 -2.90471 D9 2.93963 0.00036 0.00000 0.06407 0.06356 3.00319 D10 -0.00718 0.00005 0.00000 0.04650 0.04634 0.03916 D11 -1.62995 -0.00028 0.00000 0.00360 0.00355 -1.62640 D12 2.65647 -0.00065 0.00000 -0.03250 -0.03275 2.62372 D13 0.48821 -0.00025 0.00000 -0.00743 -0.00696 0.48125 D14 1.16243 0.00022 0.00000 -0.03769 -0.03776 1.12467 D15 -0.83434 -0.00015 0.00000 -0.07379 -0.07406 -0.90840 D16 -3.00260 0.00024 0.00000 -0.04872 -0.04827 -3.05087 D17 2.92866 0.00070 0.00000 -0.02079 -0.02066 2.90799 D18 0.93189 0.00033 0.00000 -0.05689 -0.05696 0.87493 D19 -1.23637 0.00073 0.00000 -0.03182 -0.03118 -1.26755 D20 -2.52566 -0.00051 0.00000 0.00633 0.00726 -2.51840 D21 -1.03538 0.00009 0.00000 0.01559 0.01645 -1.01893 D22 2.92185 -0.00010 0.00000 0.01962 0.01967 2.94152 D23 0.97730 -0.00031 0.00000 0.00479 0.00438 0.98168 D24 1.62877 -0.00033 0.00000 0.01282 0.01336 1.64213 D25 3.11905 0.00028 0.00000 0.02207 0.02255 -3.14159 D26 0.79309 0.00008 0.00000 0.02611 0.02577 0.81886 D27 -1.15146 -0.00013 0.00000 0.01128 0.01049 -1.14098 D28 -0.40526 -0.00024 0.00000 0.01705 0.01762 -0.38764 D29 1.08502 0.00037 0.00000 0.02631 0.02681 1.11183 D30 -1.24094 0.00017 0.00000 0.03034 0.03003 -1.21091 D31 3.09770 -0.00004 0.00000 0.01551 0.01474 3.11244 D32 -2.97162 -0.00013 0.00000 0.00309 0.00353 -2.96808 D33 -0.02601 0.00016 0.00000 0.02049 0.02062 -0.00540 D34 0.65974 -0.00064 0.00000 -0.09466 -0.09488 0.56485 D35 -2.67784 -0.00036 0.00000 -0.07726 -0.07780 -2.75564 D36 -0.68733 0.00030 0.00000 0.05906 0.05927 -0.62806 D37 1.40696 0.00045 0.00000 0.10412 0.10496 1.51192 D38 -2.87000 0.00023 0.00000 0.08471 0.08506 -2.78493 D39 2.92301 -0.00025 0.00000 -0.03557 -0.03580 2.88721 D40 -1.26589 -0.00011 0.00000 0.00949 0.00989 -1.25600 D41 0.74034 -0.00032 0.00000 -0.00992 -0.01000 0.73034 D42 -0.72610 -0.00032 0.00000 0.04499 0.04537 -0.68073 D43 -2.76505 0.00006 0.00000 0.04054 0.04052 -2.72453 D44 1.46293 0.00007 0.00000 0.03554 0.03585 1.49878 D45 0.12016 0.00035 0.00000 -0.00970 -0.00963 0.11053 D46 -1.95508 0.00022 0.00000 -0.06702 -0.06710 -2.02218 D47 2.32178 -0.00044 0.00000 -0.08035 -0.08072 2.24106 D48 2.22970 -0.00007 0.00000 -0.02878 -0.02842 2.20128 D49 0.15446 -0.00021 0.00000 -0.08611 -0.08589 0.06857 D50 -1.85187 -0.00087 0.00000 -0.09944 -0.09951 -1.95138 D51 -2.04978 0.00012 0.00000 -0.00266 -0.00202 -2.05180 D52 2.15817 -0.00002 0.00000 -0.05999 -0.05950 2.09867 D53 0.15184 -0.00068 0.00000 -0.07331 -0.07311 0.07873 D54 0.57677 -0.00018 0.00000 -0.03039 -0.03050 0.54626 D55 -1.26429 0.00004 0.00000 -0.04446 -0.04466 -1.30894 D56 2.59579 0.00014 0.00000 -0.00963 -0.00958 2.58621 D57 1.26737 -0.00011 0.00000 0.01881 0.02104 1.28841 D58 0.72032 0.00013 0.00000 0.03245 0.03252 0.75284 D59 -1.48974 0.00058 0.00000 0.06348 0.06418 -1.42556 D60 2.74614 -0.00005 0.00000 0.03884 0.03985 2.78599 D61 1.21842 0.00040 0.00000 -0.03644 -0.03761 1.18081 D62 -2.79177 0.00068 0.00000 0.00860 0.00847 -2.78331 D63 -1.36595 -0.00065 0.00000 -0.04231 -0.04267 -1.40863 D64 -0.85172 -0.00027 0.00000 -0.01521 -0.01537 -0.86709 D65 0.03730 -0.00024 0.00000 0.02176 0.02211 0.05942 D66 0.86469 -0.00017 0.00000 0.04856 0.04812 0.91280 D67 -2.76686 -0.00005 0.00000 -0.03684 -0.03541 -2.80227 D68 -1.85619 0.00037 0.00000 0.05956 0.05956 -1.79662 D69 -0.96716 0.00041 0.00000 0.09653 0.09705 -0.87011 D70 -0.13978 0.00047 0.00000 0.12333 0.12306 -0.01673 D71 2.51186 0.00059 0.00000 0.03793 0.03953 2.55139 D72 1.95878 -0.00036 0.00000 -0.02008 -0.02090 1.93788 D73 2.84780 -0.00032 0.00000 0.01689 0.01659 2.86439 D74 -2.60800 -0.00025 0.00000 0.04369 0.04260 -2.56541 D75 0.04364 -0.00013 0.00000 -0.04171 -0.04093 0.00271 D76 2.44166 0.00095 0.00000 0.03516 0.03434 2.47600 D77 -0.12350 0.00007 0.00000 0.03357 0.03358 -0.08993 D78 -2.72811 -0.00075 0.00000 -0.03695 -0.03670 -2.76481 D79 -2.15116 0.00030 0.00000 -0.01123 -0.01102 -2.16218 D80 1.92227 -0.00057 0.00000 -0.01861 -0.01853 1.90374 D81 -0.12845 0.00025 0.00000 -0.00911 -0.00925 -0.13770 D82 2.17276 -0.00031 0.00000 -0.00656 -0.00651 2.16625 D83 -1.89268 0.00093 0.00000 -0.00134 -0.00116 -1.89385 D84 0.15528 -0.00054 0.00000 -0.01714 -0.01687 0.13841 D85 -1.90949 0.00020 0.00000 0.01002 0.01131 -1.89818 D86 -2.43755 0.00022 0.00000 -0.04344 -0.04514 -2.48269 D87 0.05344 0.00023 0.00000 0.03308 0.03260 0.08604 D88 2.81389 0.00035 0.00000 -0.03890 -0.03903 2.77486 Item Value Threshold Converged? Maximum Force 0.005755 0.000450 NO RMS Force 0.000957 0.000300 NO Maximum Displacement 0.146057 0.001800 NO RMS Displacement 0.033373 0.001200 NO Predicted change in Energy=-9.408524D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.620369 -1.341771 -1.649948 2 6 0 -2.232523 -1.337088 -1.679689 3 6 0 -3.519241 1.052661 -1.470537 4 6 0 -4.284764 -0.106823 -1.504154 5 1 0 -4.172930 -2.271835 -1.551010 6 1 0 -1.688808 -2.279548 -1.610302 7 1 0 -3.971236 2.005083 -1.199712 8 1 0 -5.342351 -0.083032 -1.256707 9 6 0 -1.468405 -0.200713 -2.305308 10 1 0 -1.265047 -0.472284 -3.361018 11 1 0 -0.483939 -0.065625 -1.816466 12 6 0 -2.241317 1.135863 -2.259784 13 1 0 -2.472686 1.472940 -3.291543 14 1 0 -1.619228 1.939078 -1.829451 15 6 0 -2.587053 0.618462 0.410545 16 6 0 -3.832203 -0.909346 1.615137 17 6 0 -1.939393 -0.616543 0.314243 18 1 0 -2.208658 1.620102 0.403973 19 1 0 -3.826554 -0.988652 2.710412 20 1 0 -4.705222 -1.334999 1.102899 21 1 0 -0.902959 -0.874168 0.196232 22 8 0 -2.638732 -1.554201 1.099112 23 8 0 -3.707042 0.494518 1.259058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388172 0.000000 3 C 2.403273 2.722184 0.000000 4 C 1.409884 2.399178 1.389805 0.000000 5 H 1.086338 2.157658 3.389108 2.168404 0.000000 6 H 2.147539 1.090262 3.804423 3.386885 2.484841 7 H 3.395181 3.797843 1.088464 2.156649 4.296058 8 H 2.168936 3.379733 2.158530 1.086409 2.499003 9 C 2.522392 1.505531 2.544350 2.929598 3.488978 10 H 3.038307 2.123856 3.313724 3.563734 3.869146 11 H 3.390202 2.166304 3.253197 3.813857 4.306563 12 C 2.900406 2.540093 1.504301 2.508171 3.980690 13 H 3.454650 3.248385 2.141956 2.995670 4.465828 14 H 3.847175 3.336438 2.127112 3.375887 4.932617 15 C 3.025869 2.884258 2.143823 2.659762 3.836212 16 C 3.300401 3.687522 3.669987 3.252512 3.463663 17 C 2.685085 2.140298 2.909914 3.011171 3.347813 18 H 3.870945 3.617622 2.356567 3.306575 4.777813 19 H 4.379491 4.683516 4.662803 4.330144 4.463883 20 H 2.958904 3.722504 3.705407 2.912374 2.864302 21 H 3.318335 2.345446 3.651811 3.862219 3.962201 22 O 2.926785 2.816714 3.764854 3.403134 3.145141 23 O 3.441189 3.763670 2.792397 2.886297 3.970672 6 7 8 9 10 6 H 0.000000 7 H 4.871974 0.000000 8 H 4.277626 2.498686 0.000000 9 C 2.202990 3.514547 4.015080 0.000000 10 H 2.551623 4.258175 4.604785 1.108887 0.000000 11 H 2.528966 4.102373 4.890582 1.107424 1.777961 12 C 3.520245 2.207242 3.479695 1.544636 2.179898 13 H 4.185952 2.627658 3.846633 2.186859 2.290658 14 H 4.224887 2.435749 4.275349 2.197246 2.878508 15 C 3.645426 2.536062 3.295981 3.049307 4.142719 16 C 4.107926 4.054209 3.348258 4.632450 5.616355 17 C 2.555827 3.646008 3.785847 2.693843 3.739398 18 H 4.419822 2.413856 3.934280 3.347170 4.409495 19 H 4.990485 4.926708 4.342329 5.598139 6.609858 20 H 4.165619 4.122730 2.746105 4.835231 5.701371 21 H 2.419963 4.433179 4.737629 2.651598 3.598145 22 O 2.961319 4.441697 3.876052 3.845994 4.790649 23 O 4.472352 2.897785 3.055630 4.266092 5.314428 11 12 13 14 15 11 H 0.000000 12 C 2.174507 0.000000 13 H 2.915158 1.109810 0.000000 14 H 2.303885 1.103330 1.755957 0.000000 15 C 3.138573 2.741878 3.801140 2.774580 0.000000 16 C 4.868125 4.661418 5.621306 4.987582 2.309900 17 C 2.638518 3.128530 4.201432 3.350989 1.397846 18 H 3.278213 2.707611 3.707857 2.331814 1.070752 19 H 5.702427 5.632884 6.626904 5.835602 3.067338 20 H 5.287081 4.845990 5.672729 5.370439 2.963445 21 H 2.209134 3.444335 4.487486 3.539885 2.260541 22 O 3.919131 4.321640 5.335636 4.671068 2.279750 23 O 4.490100 3.865478 4.815487 3.998076 1.410571 16 17 18 19 20 16 C 0.000000 17 C 2.315339 0.000000 18 H 3.240514 2.254581 0.000000 19 H 1.098156 3.072697 3.839641 0.000000 20 H 1.098057 2.964451 3.931152 1.864434 0.000000 21 H 3.254996 1.074473 2.823011 3.857669 3.935939 22 O 1.451377 1.408652 3.277863 2.080157 2.078087 23 O 1.453717 2.291662 2.059919 2.078582 2.089947 21 22 23 21 H 0.000000 22 O 2.071363 0.000000 23 O 3.296328 2.316057 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 -0.594049 -0.692785 1.461264 2 6 0 -1.005543 -1.356959 0.313846 3 6 0 -0.998264 1.365089 0.287601 4 6 0 -0.555214 0.716301 1.434048 5 1 0 -0.138022 -1.233783 2.285577 6 1 0 -0.876564 -2.437099 0.240822 7 1 0 -0.837033 2.434058 0.160854 8 1 0 -0.037905 1.262299 2.217989 9 6 0 -2.058692 -0.774485 -0.590712 10 1 0 -3.039121 -1.184472 -0.274010 11 1 0 -1.904227 -1.094213 -1.639665 12 6 0 -2.106676 0.768437 -0.536020 13 1 0 -3.083129 1.101015 -0.126618 14 1 0 -2.058713 1.202704 -1.549157 15 6 0 0.600302 0.671468 -0.961178 16 6 0 2.415764 0.018704 0.309112 17 6 0 0.612320 -0.726123 -0.937328 18 1 0 0.262308 1.365205 -1.703470 19 1 0 3.455222 0.024371 -0.045066 20 1 0 2.274721 0.029209 1.398023 21 1 0 0.274855 -1.457247 -1.648713 22 8 0 1.751211 -1.154634 -0.227677 23 8 0 1.729779 1.160893 -0.272369 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9630584 1.0857430 0.9959836 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.5624590481 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex2\exo\endo ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999694 0.022003 -0.005441 -0.009931 Ang= 2.84 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.514535815114E-02 A.U. after 16 cycles NFock= 15 Conv=0.83D-08 -V/T= 0.9999 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 0.000894848 0.001005054 0.000284588 2 6 -0.003017794 -0.003156639 0.000561821 3 6 -0.006235091 -0.006812248 0.000785412 4 6 0.000154283 0.002661538 -0.003468710 5 1 0.000238956 0.000180179 0.000095163 6 1 0.000164670 0.000075791 0.000344747 7 1 -0.000602776 -0.000016516 -0.000309327 8 1 0.000189926 -0.000027927 -0.000499044 9 6 -0.001198576 0.004849897 -0.001161591 10 1 0.001036509 0.000457624 -0.000576906 11 1 0.000898244 -0.001606458 -0.002008876 12 6 0.001720356 0.001737450 0.001207692 13 1 -0.001245634 -0.001258669 0.000007993 14 1 0.004647456 0.000913834 -0.001231493 15 6 0.001947399 0.000995184 0.002358260 16 6 0.001758273 0.001861991 -0.002201086 17 6 -0.000737035 0.002118899 0.002652151 18 1 0.000226844 0.001454924 -0.000248073 19 1 0.000561098 0.000156002 -0.000758139 20 1 -0.000159439 0.000725539 0.000031489 21 1 -0.000892415 -0.000750416 0.001312215 22 8 0.001998761 -0.006421099 0.001305001 23 8 -0.002348863 0.000856066 0.001516710 ------------------------------------------------------------------- Cartesian Forces: Max 0.006812248 RMS 0.002061573 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004713796 RMS 0.001262110 Search for a saddle point. Step number 31 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 19 27 30 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.22459 -0.00381 0.00078 0.00344 0.00529 Eigenvalues --- 0.00987 0.01119 0.01179 0.01468 0.01618 Eigenvalues --- 0.01689 0.01817 0.02020 0.02130 0.02202 Eigenvalues --- 0.02417 0.02653 0.02854 0.03002 0.03463 Eigenvalues --- 0.03612 0.03886 0.04230 0.04599 0.04873 Eigenvalues --- 0.05272 0.05700 0.05822 0.06203 0.06562 Eigenvalues --- 0.07172 0.07651 0.08024 0.08696 0.09103 Eigenvalues --- 0.09958 0.10536 0.10622 0.13750 0.15582 Eigenvalues --- 0.18344 0.18818 0.19916 0.21108 0.22290 Eigenvalues --- 0.22742 0.23045 0.23677 0.24730 0.26071 Eigenvalues --- 0.26882 0.27366 0.27647 0.28104 0.28445 Eigenvalues --- 0.28775 0.31314 0.33486 0.39584 0.44602 Eigenvalues --- 0.49378 0.55196 0.67086 Eigenvectors required to have negative eigenvalues: R6 R18 R7 A29 D58 1 -0.52542 0.22025 0.21780 -0.19285 -0.18401 D38 R2 R1 A22 D36 1 -0.17289 -0.16035 0.14586 -0.14586 -0.14176 RFO step: Lambda0=2.648336447D-04 Lambda=-3.81378209D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.750 Iteration 1 RMS(Cart)= 0.03900193 RMS(Int)= 0.00191369 Iteration 2 RMS(Cart)= 0.00187552 RMS(Int)= 0.00076543 Iteration 3 RMS(Cart)= 0.00000331 RMS(Int)= 0.00076542 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00076542 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62327 -0.00046 0.00000 -0.00169 -0.00170 2.62156 R2 2.66429 -0.00111 0.00000 -0.00268 -0.00256 2.66173 R3 2.05288 -0.00027 0.00000 0.00030 0.00030 2.05319 R4 2.06030 0.00004 0.00000 -0.00293 -0.00293 2.05737 R5 2.84504 0.00307 0.00000 -0.00220 -0.00359 2.84145 R6 4.04458 0.00447 0.00000 0.08219 0.08319 4.12777 R7 2.62635 -0.00387 0.00000 0.00827 0.00839 2.63474 R8 2.05690 0.00016 0.00000 0.00257 0.00257 2.05947 R9 2.84272 0.00471 0.00000 -0.00039 -0.00024 2.84248 R10 2.05302 -0.00030 0.00000 -0.00118 -0.00118 2.05184 R11 2.09549 0.00063 0.00000 0.00382 0.00382 2.09932 R12 2.09273 -0.00034 0.00000 0.00391 0.00379 2.09652 R13 2.91894 -0.00125 0.00000 -0.00234 -0.00144 2.91750 R14 4.98608 0.00047 0.00000 0.22737 0.22745 5.21352 R15 2.09724 -0.00013 0.00000 0.00162 0.00162 2.09886 R16 2.08499 0.00397 0.00000 -0.00137 -0.00110 2.08389 R17 5.24320 0.00078 0.00000 -0.05836 -0.05872 5.18447 R18 2.64155 0.00215 0.00000 -0.00471 -0.00585 2.63569 R19 2.02343 0.00144 0.00000 0.00575 0.00575 2.02918 R20 2.66559 0.00005 0.00000 -0.00108 -0.00118 2.66441 R21 2.07521 -0.00076 0.00000 0.00172 0.00172 2.07693 R22 2.07503 -0.00017 0.00000 -0.00109 -0.00109 2.07394 R23 2.74270 0.00080 0.00000 0.00230 0.00238 2.74508 R24 2.74713 -0.00036 0.00000 -0.00192 -0.00179 2.74534 R25 2.03046 -0.00083 0.00000 -0.00183 -0.00183 2.02863 R26 2.66197 0.00131 0.00000 -0.00663 -0.00663 2.65533 A1 2.06053 0.00163 0.00000 -0.00062 -0.00125 2.05928 A2 2.10990 -0.00078 0.00000 0.00031 0.00066 2.11056 A3 2.09532 -0.00069 0.00000 0.00017 0.00049 2.09582 A4 2.08783 -0.00016 0.00000 0.01207 0.01183 2.09966 A5 2.11633 -0.00080 0.00000 -0.00841 -0.00848 2.10785 A6 1.68917 0.00326 0.00000 -0.02202 -0.02128 1.66790 A7 2.01065 0.00050 0.00000 0.00632 0.00635 2.01700 A8 1.73496 -0.00127 0.00000 -0.01368 -0.01322 1.72174 A9 1.63435 -0.00097 0.00000 0.01033 0.00893 1.64328 A10 2.10284 -0.00065 0.00000 -0.01040 -0.01108 2.09176 A11 2.09598 0.00091 0.00000 -0.00659 -0.00729 2.08869 A12 2.02074 -0.00039 0.00000 -0.00636 -0.00707 2.01367 A13 2.06428 -0.00088 0.00000 -0.00084 -0.00138 2.06290 A14 2.09610 0.00029 0.00000 0.00188 0.00216 2.09825 A15 2.10880 0.00041 0.00000 -0.00256 -0.00236 2.10643 A16 1.87952 0.00090 0.00000 -0.00332 -0.00216 1.87736 A17 1.93888 -0.00061 0.00000 0.00094 -0.00053 1.93835 A18 1.96808 -0.00068 0.00000 0.00216 0.00100 1.96908 A19 1.86200 -0.00115 0.00000 -0.01948 -0.01970 1.84230 A20 1.90894 -0.00022 0.00000 -0.00478 -0.00513 1.90381 A21 1.90315 0.00170 0.00000 0.02258 0.02439 1.92754 A22 1.41074 0.00151 0.00000 -0.05863 -0.05968 1.35106 A23 1.97435 -0.00045 0.00000 0.00073 0.00012 1.97447 A24 1.90441 -0.00195 0.00000 -0.01273 -0.01220 1.89221 A25 1.89084 0.00420 0.00000 0.03173 0.03123 1.92208 A26 1.91743 0.00022 0.00000 -0.00624 -0.00669 1.91074 A27 1.93831 -0.00241 0.00000 -0.01236 -0.01150 1.92680 A28 1.83282 0.00049 0.00000 -0.00101 -0.00109 1.83173 A29 1.34047 0.00135 0.00000 0.00895 0.00733 1.34780 A30 1.77551 -0.00010 0.00000 -0.04199 -0.04326 1.73225 A31 0.96006 0.00055 0.00000 0.02985 0.03046 0.99052 A32 2.50550 -0.00045 0.00000 0.04833 0.04890 2.55440 A33 2.29471 0.00019 0.00000 -0.00507 -0.00532 2.28939 A34 1.90889 0.00023 0.00000 -0.00122 -0.00056 1.90834 A35 1.94602 -0.00033 0.00000 -0.00590 -0.00637 1.93965 A36 2.02792 0.00038 0.00000 0.00126 0.00126 2.02917 A37 1.89472 -0.00142 0.00000 -0.00129 -0.00130 1.89342 A38 1.88978 -0.00106 0.00000 -0.00503 -0.00500 1.88477 A39 1.89198 -0.00007 0.00000 -0.00106 -0.00092 1.89106 A40 1.90555 -0.00133 0.00000 0.00393 0.00403 1.90958 A41 1.84542 0.00390 0.00000 0.00232 0.00204 1.84746 A42 0.91918 0.00005 0.00000 -0.04056 -0.04055 0.87863 A43 1.87356 0.00033 0.00000 0.01681 0.01640 1.88996 A44 1.51984 -0.00014 0.00000 -0.00973 -0.00948 1.51036 A45 1.79978 -0.00057 0.00000 -0.04212 -0.04226 1.75751 A46 1.69788 -0.00068 0.00000 0.04990 0.04777 1.74565 A47 0.96342 0.00039 0.00000 -0.01036 -0.00797 0.95545 A48 2.61155 -0.00063 0.00000 -0.08187 -0.08094 2.53061 A49 2.30007 -0.00040 0.00000 0.00598 0.00563 2.30570 A50 1.89620 0.00144 0.00000 0.00567 0.00508 1.90128 A51 1.96111 -0.00101 0.00000 0.00331 0.00400 1.96511 A52 1.88661 -0.00361 0.00000 -0.00108 -0.00149 1.88513 A53 1.87608 -0.00202 0.00000 0.00030 -0.00043 1.87564 D1 2.95009 0.00128 0.00000 -0.02562 -0.02525 2.92484 D2 -0.59891 0.00006 0.00000 0.00430 0.00494 -0.59397 D3 1.11942 0.00080 0.00000 0.00091 0.00058 1.12000 D4 0.00795 0.00040 0.00000 -0.02485 -0.02474 -0.01679 D5 2.74213 -0.00081 0.00000 0.00507 0.00545 2.74758 D6 -1.82272 -0.00007 0.00000 0.00167 0.00108 -1.82163 D7 0.05933 -0.00169 0.00000 -0.06267 -0.06304 -0.00372 D8 -2.90471 -0.00059 0.00000 -0.05280 -0.05311 -2.95782 D9 3.00319 -0.00084 0.00000 -0.06341 -0.06352 2.93967 D10 0.03916 0.00026 0.00000 -0.05354 -0.05359 -0.01443 D11 -1.62640 0.00134 0.00000 0.07473 0.07497 -1.55143 D12 2.62372 0.00253 0.00000 0.09962 0.10014 2.72386 D13 0.48125 0.00125 0.00000 0.06785 0.06773 0.54897 D14 1.12467 0.00005 0.00000 0.10487 0.10522 1.22989 D15 -0.90840 0.00123 0.00000 0.12977 0.13039 -0.77800 D16 -3.05087 -0.00004 0.00000 0.09799 0.09798 -2.95289 D17 2.90799 -0.00177 0.00000 0.09574 0.09596 3.00395 D18 0.87493 -0.00059 0.00000 0.12064 0.12113 0.99606 D19 -1.26755 -0.00186 0.00000 0.08886 0.08872 -1.17883 D20 -2.51840 0.00073 0.00000 -0.02578 -0.02363 -2.54203 D21 -1.01893 -0.00039 0.00000 0.01147 0.01172 -1.00721 D22 2.94152 0.00001 0.00000 0.00502 0.00566 2.94718 D23 0.98168 0.00110 0.00000 0.00557 0.00462 0.98631 D24 1.64213 0.00033 0.00000 -0.02915 -0.02753 1.61460 D25 -3.14159 -0.00079 0.00000 0.00809 0.00783 -3.13376 D26 0.81886 -0.00039 0.00000 0.00165 0.00176 0.82062 D27 -1.14098 0.00070 0.00000 0.00219 0.00073 -1.14025 D28 -0.38764 0.00023 0.00000 -0.03577 -0.03387 -0.42151 D29 1.11183 -0.00090 0.00000 0.00148 0.00149 1.11331 D30 -1.21091 -0.00049 0.00000 -0.00497 -0.00458 -1.21549 D31 3.11244 0.00059 0.00000 -0.00442 -0.00561 3.10683 D32 -2.96808 0.00107 0.00000 -0.02146 -0.02134 -2.98942 D33 -0.00540 -0.00005 0.00000 -0.03093 -0.03085 -0.03624 D34 0.56485 0.00156 0.00000 0.04876 0.04831 0.61316 D35 -2.75564 0.00044 0.00000 0.03928 0.03880 -2.71684 D36 -0.62806 0.00045 0.00000 0.02608 0.02681 -0.60125 D37 1.51192 -0.00100 0.00000 0.00929 0.00959 1.52151 D38 -2.78493 0.00077 0.00000 0.01820 0.01828 -2.76665 D39 2.88721 0.00099 0.00000 0.09400 0.09433 2.98154 D40 -1.25600 -0.00046 0.00000 0.07720 0.07711 -1.17889 D41 0.73034 0.00131 0.00000 0.08611 0.08580 0.81614 D42 -0.68073 -0.00027 0.00000 -0.06826 -0.06583 -0.74656 D43 -2.72453 -0.00035 0.00000 -0.05336 -0.05163 -2.77616 D44 1.49878 -0.00035 0.00000 -0.04881 -0.04717 1.45161 D45 0.11053 -0.00251 0.00000 -0.07494 -0.07521 0.03532 D46 -2.02218 0.00017 0.00000 -0.05445 -0.05480 -2.07699 D47 2.24106 0.00085 0.00000 -0.04221 -0.04292 2.19814 D48 2.20128 -0.00196 0.00000 -0.08101 -0.08078 2.12050 D49 0.06857 0.00071 0.00000 -0.06051 -0.06038 0.00819 D50 -1.95138 0.00140 0.00000 -0.04828 -0.04850 -1.99988 D51 -2.05180 -0.00250 0.00000 -0.09431 -0.09366 -2.14546 D52 2.09867 0.00017 0.00000 -0.07381 -0.07325 2.02541 D53 0.07873 0.00085 0.00000 -0.06158 -0.06138 0.01735 D54 0.54626 0.00031 0.00000 0.05701 0.05621 0.60247 D55 -1.30894 -0.00061 0.00000 0.06996 0.06989 -1.23906 D56 2.58621 -0.00046 0.00000 0.10011 0.09909 2.68530 D57 1.28841 0.00034 0.00000 0.01461 0.01646 1.30486 D58 0.75284 0.00089 0.00000 -0.05022 -0.05126 0.70158 D59 -1.42556 0.00014 0.00000 -0.06504 -0.06559 -1.49115 D60 2.78599 0.00084 0.00000 -0.05064 -0.05121 2.73479 D61 1.18081 -0.00033 0.00000 0.06084 0.06053 1.24134 D62 -2.78331 -0.00021 0.00000 0.07545 0.07482 -2.70849 D63 -1.40863 0.00042 0.00000 0.06181 0.06250 -1.34613 D64 -0.86709 0.00089 0.00000 -0.02913 -0.02948 -0.89657 D65 0.05942 0.00072 0.00000 -0.05829 -0.05928 0.00014 D66 0.91280 0.00081 0.00000 -0.02358 -0.02401 0.88880 D67 -2.80227 0.00072 0.00000 0.00871 0.00910 -2.79317 D68 -1.79662 0.00030 0.00000 -0.03295 -0.03285 -1.82947 D69 -0.87011 0.00013 0.00000 -0.06211 -0.06265 -0.93276 D70 -0.01673 0.00022 0.00000 -0.02740 -0.02738 -0.04410 D71 2.55139 0.00013 0.00000 0.00489 0.00573 2.55712 D72 1.93788 0.00022 0.00000 -0.00664 -0.00697 1.93092 D73 2.86439 0.00005 0.00000 -0.03579 -0.03677 2.82763 D74 -2.56541 0.00014 0.00000 -0.00108 -0.00149 -2.56690 D75 0.00271 0.00005 0.00000 0.03121 0.03161 0.03432 D76 2.47600 -0.00097 0.00000 -0.00851 -0.00959 2.46641 D77 -0.08993 -0.00011 0.00000 -0.00210 -0.00239 -0.09232 D78 -2.76481 -0.00032 0.00000 0.01866 0.01805 -2.74676 D79 -2.16218 -0.00038 0.00000 0.05096 0.05099 -2.11118 D80 1.90374 0.00014 0.00000 0.05096 0.05091 1.95465 D81 -0.13770 -0.00030 0.00000 0.04571 0.04562 -0.09208 D82 2.16625 0.00028 0.00000 -0.02933 -0.02931 2.13694 D83 -1.89385 -0.00088 0.00000 -0.02854 -0.02844 -1.92229 D84 0.13841 0.00046 0.00000 -0.02663 -0.02645 0.11196 D85 -1.89818 -0.00072 0.00000 -0.04949 -0.04895 -1.94713 D86 -2.48269 -0.00069 0.00000 0.00807 0.00483 -2.47786 D87 0.08604 -0.00004 0.00000 -0.04804 -0.04823 0.03782 D88 2.77486 -0.00008 0.00000 -0.02178 -0.02163 2.75322 Item Value Threshold Converged? Maximum Force 0.004714 0.000450 NO RMS Force 0.001262 0.000300 NO Maximum Displacement 0.235356 0.001800 NO RMS Displacement 0.039544 0.001200 NO Predicted change in Energy=-1.452550D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.607433 -1.357492 -1.651697 2 6 0 -2.220864 -1.349718 -1.695144 3 6 0 -3.499207 1.035600 -1.439507 4 6 0 -4.271619 -0.122223 -1.521619 5 1 0 -4.157086 -2.286795 -1.530217 6 1 0 -1.662826 -2.278808 -1.591806 7 1 0 -3.972018 1.986977 -1.196510 8 1 0 -5.336794 -0.093747 -1.313000 9 6 0 -1.477929 -0.215399 -2.344975 10 1 0 -1.356237 -0.466685 -3.420228 11 1 0 -0.448197 -0.129961 -1.941011 12 6 0 -2.218730 1.133599 -2.222652 13 1 0 -2.456359 1.518905 -3.236881 14 1 0 -1.558333 1.895655 -1.776331 15 6 0 -2.615804 0.644992 0.424673 16 6 0 -3.842245 -0.904504 1.617570 17 6 0 -1.949875 -0.576837 0.329818 18 1 0 -2.245159 1.652650 0.441504 19 1 0 -3.808914 -0.985060 2.713173 20 1 0 -4.722186 -1.337915 1.125310 21 1 0 -0.911442 -0.823626 0.215106 22 8 0 -2.654540 -1.539080 1.072757 23 8 0 -3.736861 0.501552 1.267649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387272 0.000000 3 C 2.404917 2.718318 0.000000 4 C 1.408529 2.396342 1.394245 0.000000 5 H 1.086499 2.157376 3.388118 2.167617 0.000000 6 H 2.152651 1.088711 3.792201 3.385496 2.495033 7 H 3.394935 3.801145 1.089823 2.155036 4.290773 8 H 2.168514 3.381200 2.160591 1.085785 2.499670 9 C 2.513921 1.503633 2.543705 2.913984 3.483159 10 H 2.998186 2.122084 3.282139 3.496115 3.837928 11 H 3.401662 2.165780 3.304345 3.846363 4.310051 12 C 2.908612 2.538727 1.504174 2.506569 3.991965 13 H 3.480149 3.265181 2.133464 2.988410 4.504279 14 H 3.846727 3.313304 2.149450 3.390963 4.930211 15 C 3.050341 2.937425 2.099557 2.668032 3.846104 16 C 3.308843 3.714992 3.636949 3.263562 3.452306 17 C 2.698763 2.184319 2.851472 3.004163 3.354917 18 H 3.911296 3.685114 2.343414 3.333252 4.802330 19 H 4.385361 4.699802 4.628578 4.346499 4.452202 20 H 2.992462 3.769843 3.702370 2.947398 2.876028 21 H 3.322399 2.374955 3.590403 3.846944 3.965000 22 O 2.891994 2.808061 3.695119 3.369453 3.097127 23 O 3.463435 3.808358 2.769545 2.907762 3.972345 6 7 8 9 10 6 H 0.000000 7 H 4.866779 0.000000 8 H 4.283720 2.491103 0.000000 9 C 2.204338 3.519930 3.996324 0.000000 10 H 2.592472 4.219915 4.519327 1.110910 0.000000 11 H 2.492952 4.177681 4.928903 1.109429 1.768050 12 C 3.514473 2.203460 3.472199 1.543874 2.176923 13 H 4.214093 2.584458 3.820847 2.181887 2.277378 14 H 4.179845 2.484030 4.295248 2.187778 2.885115 15 C 3.677357 2.503692 3.311952 3.115443 4.195902 16 C 4.115662 4.036899 3.388103 4.665472 5.634832 17 C 2.582972 3.604425 3.795187 2.740053 3.798340 18 H 4.464283 2.403519 3.960605 3.441325 4.493856 19 H 4.981198 4.913779 4.397604 5.622343 6.625930 20 H 4.198534 4.124137 2.805540 4.881407 5.722811 21 H 2.438660 4.388539 4.738309 2.691629 3.679797 22 O 2.937787 4.395269 3.869794 3.849342 4.798180 23 O 4.495387 2.886844 3.094175 4.320631 5.346124 11 12 13 14 15 11 H 0.000000 12 C 2.193330 0.000000 13 H 2.903576 1.110670 0.000000 14 H 2.315738 1.102749 1.755448 0.000000 15 C 3.300838 2.721164 3.767774 2.743505 0.000000 16 C 4.978251 4.640795 5.599937 4.957390 2.308268 17 C 2.758877 3.084313 4.167734 3.271450 1.394749 18 H 3.476083 2.714377 3.686870 2.334433 1.073795 19 H 5.804054 5.601766 6.595634 5.789584 3.052510 20 H 5.397079 4.856391 5.685429 5.374520 2.976518 21 H 2.311841 3.388569 4.448644 3.432023 2.259559 22 O 3.992037 4.265310 5.288055 4.595256 2.278526 23 O 4.637846 3.858291 4.792232 3.994411 1.409948 16 17 18 19 20 16 C 0.000000 17 C 2.312301 0.000000 18 H 3.236179 2.251728 0.000000 19 H 1.099066 3.050091 3.816192 0.000000 20 H 1.097479 2.982911 3.942935 1.865444 0.000000 21 H 3.250086 1.073503 2.821702 3.829066 3.951549 22 O 1.452636 1.405141 3.279209 2.080982 2.078073 23 O 1.452772 2.288180 2.057356 2.074788 2.091595 21 22 23 21 H 0.000000 22 O 2.070225 0.000000 23 O 3.293469 2.318098 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 -0.610624 -0.787934 1.412241 2 6 0 -1.054040 -1.368151 0.232726 3 6 0 -0.937153 1.345096 0.350548 4 6 0 -0.551619 0.617916 1.475933 5 1 0 -0.146370 -1.388269 2.189766 6 1 0 -0.927295 -2.436284 0.064440 7 1 0 -0.769421 2.421397 0.316537 8 1 0 -0.054281 1.106900 2.308086 9 6 0 -2.110375 -0.700371 -0.603418 10 1 0 -3.098844 -1.053158 -0.239286 11 1 0 -2.048344 -1.029094 -1.661212 12 6 0 -2.059906 0.840067 -0.513693 13 1 0 -3.018657 1.218542 -0.100001 14 1 0 -1.990963 1.281731 -1.521778 15 6 0 0.630323 0.748441 -0.912449 16 6 0 2.419813 -0.053519 0.305207 17 6 0 0.600966 -0.643557 -0.994942 18 1 0 0.330990 1.504611 -1.613620 19 1 0 3.450889 -0.064717 -0.075193 20 1 0 2.303674 -0.108670 1.395129 21 1 0 0.244170 -1.312198 -1.755220 22 8 0 1.697770 -1.165429 -0.288477 23 8 0 1.772247 1.149340 -0.189094 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9658131 1.0850648 0.9951687 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.4943532038 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex2\exo\endo ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999422 -0.032011 0.000098 0.011436 Ang= -3.90 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.566794278785E-02 A.U. after 16 cycles NFock= 15 Conv=0.44D-08 -V/T= 0.9998 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 0.001240697 0.001072574 0.000370476 2 6 -0.002524606 -0.001630666 0.002318105 3 6 -0.007039471 -0.005030861 -0.000182157 4 6 0.000474215 0.002755931 -0.001382171 5 1 0.000107389 0.000154183 -0.000389167 6 1 -0.000225881 -0.000191701 -0.000141573 7 1 -0.000237710 -0.000045117 0.000583428 8 1 0.000159594 -0.000056338 -0.000066028 9 6 0.001160588 0.002332617 -0.001313639 10 1 0.000547308 0.000182307 -0.000410206 11 1 -0.001521075 0.000044415 -0.000880421 12 6 0.004000610 0.000582970 -0.000786572 13 1 -0.000710696 -0.000768401 -0.000198611 14 1 0.002467885 0.001350987 0.000124782 15 6 0.001173971 0.004675001 -0.001738302 16 6 0.001550424 0.001625472 -0.001180271 17 6 0.002569951 -0.002089239 0.000792395 18 1 0.000281054 0.000916163 0.000052409 19 1 0.000163360 -0.000109857 -0.000895514 20 1 -0.000033665 0.000764754 -0.000218969 21 1 -0.001040851 -0.000608758 0.000191393 22 8 0.001524445 -0.006376435 0.003084122 23 8 -0.004087533 0.000449998 0.002266489 ------------------------------------------------------------------- Cartesian Forces: Max 0.007039471 RMS 0.001953973 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005349870 RMS 0.001056912 Search for a saddle point. Step number 32 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 19 26 27 30 31 32 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.22249 -0.00032 0.00139 0.00443 0.00488 Eigenvalues --- 0.00995 0.01029 0.01183 0.01438 0.01530 Eigenvalues --- 0.01693 0.01825 0.02010 0.02128 0.02194 Eigenvalues --- 0.02405 0.02656 0.02867 0.03019 0.03483 Eigenvalues --- 0.03612 0.04010 0.04272 0.04597 0.04880 Eigenvalues --- 0.05333 0.05707 0.05860 0.06203 0.06597 Eigenvalues --- 0.07160 0.07610 0.08078 0.08674 0.09287 Eigenvalues --- 0.09955 0.10522 0.10651 0.13757 0.15747 Eigenvalues --- 0.18442 0.18830 0.19929 0.21209 0.22329 Eigenvalues --- 0.22821 0.23063 0.23724 0.24784 0.26166 Eigenvalues --- 0.26896 0.27477 0.27650 0.28103 0.28454 Eigenvalues --- 0.28778 0.31373 0.33712 0.40155 0.44752 Eigenvalues --- 0.49410 0.55220 0.67105 Eigenvectors required to have negative eigenvalues: R6 R18 R7 A29 D58 1 -0.53077 0.21986 0.21422 -0.19709 -0.17513 D38 R2 R1 A22 D36 1 -0.17018 -0.16370 0.14705 -0.14592 -0.14350 RFO step: Lambda0=4.516457499D-05 Lambda=-1.34766740D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.797 Iteration 1 RMS(Cart)= 0.06600959 RMS(Int)= 0.00255543 Iteration 2 RMS(Cart)= 0.00296608 RMS(Int)= 0.00105296 Iteration 3 RMS(Cart)= 0.00000540 RMS(Int)= 0.00105296 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00105296 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62156 -0.00058 0.00000 0.00798 0.00868 2.63024 R2 2.66173 -0.00031 0.00000 -0.00429 -0.00261 2.65913 R3 2.05319 -0.00023 0.00000 -0.00146 -0.00146 2.05173 R4 2.05737 0.00003 0.00000 0.00236 0.00236 2.05972 R5 2.84145 0.00248 0.00000 0.02554 0.02585 2.86730 R6 4.12777 0.00188 0.00000 -0.18160 -0.18269 3.94507 R7 2.63474 -0.00358 0.00000 -0.01910 -0.01821 2.61653 R8 2.05947 0.00019 0.00000 -0.00142 -0.00142 2.05805 R9 2.84248 0.00535 0.00000 0.01316 0.01270 2.85518 R10 2.05184 -0.00017 0.00000 0.00199 0.00199 2.05382 R11 2.09932 0.00042 0.00000 0.00091 0.00091 2.10022 R12 2.09652 -0.00121 0.00000 -0.01639 -0.01543 2.08109 R13 2.91750 -0.00049 0.00000 0.00459 0.00432 2.92182 R14 5.21352 0.00000 0.00000 0.03306 0.03293 5.24645 R15 2.09886 0.00007 0.00000 -0.00121 -0.00121 2.09765 R16 2.08389 0.00281 0.00000 0.01727 0.01813 2.10203 R17 5.18447 0.00007 0.00000 -0.13255 -0.13306 5.05141 R18 2.63569 0.00490 0.00000 0.00614 0.00434 2.64003 R19 2.02918 0.00096 0.00000 -0.00144 -0.00144 2.02774 R20 2.66441 0.00226 0.00000 -0.00333 -0.00335 2.66106 R21 2.07693 -0.00088 0.00000 -0.00459 -0.00459 2.07234 R22 2.07394 -0.00018 0.00000 0.00028 0.00028 2.07422 R23 2.74508 0.00122 0.00000 -0.00036 -0.00011 2.74497 R24 2.74534 0.00022 0.00000 -0.00291 -0.00247 2.74287 R25 2.02863 -0.00089 0.00000 0.00249 0.00249 2.03111 R26 2.65533 0.00282 0.00000 0.02830 0.02804 2.68338 A1 2.05928 0.00143 0.00000 0.00171 0.00142 2.06070 A2 2.11056 -0.00068 0.00000 -0.00233 -0.00222 2.10834 A3 2.09582 -0.00063 0.00000 0.00258 0.00273 2.09855 A4 2.09966 0.00002 0.00000 -0.00901 -0.00910 2.09056 A5 2.10785 -0.00058 0.00000 -0.02859 -0.03233 2.07552 A6 1.66790 0.00205 0.00000 0.07116 0.07261 1.74051 A7 2.01700 0.00025 0.00000 0.00769 0.00749 2.02450 A8 1.72174 -0.00096 0.00000 -0.02410 -0.02407 1.69767 A9 1.64328 -0.00032 0.00000 0.03266 0.03275 1.67603 A10 2.09176 -0.00052 0.00000 0.00330 0.00367 2.09544 A11 2.08869 0.00063 0.00000 0.02871 0.02596 2.11465 A12 2.01367 0.00000 0.00000 -0.00525 -0.00505 2.00861 A13 2.06290 -0.00055 0.00000 0.00178 0.00169 2.06459 A14 2.09825 0.00015 0.00000 -0.00354 -0.00348 2.09477 A15 2.10643 0.00031 0.00000 0.00099 0.00102 2.10746 A16 1.87736 0.00072 0.00000 -0.00200 -0.00166 1.87571 A17 1.93835 -0.00043 0.00000 -0.00174 -0.00016 1.93819 A18 1.96908 -0.00039 0.00000 -0.00420 -0.00673 1.96235 A19 1.84230 -0.00047 0.00000 0.00469 0.00439 1.84668 A20 1.90381 -0.00042 0.00000 0.00204 0.00286 1.90668 A21 1.92754 0.00096 0.00000 0.00179 0.00200 1.92953 A22 1.35106 0.00125 0.00000 -0.04370 -0.04410 1.30696 A23 1.97447 -0.00065 0.00000 -0.00094 -0.00454 1.96992 A24 1.89221 -0.00093 0.00000 -0.00012 0.00107 1.89328 A25 1.92208 0.00224 0.00000 0.00137 0.00338 1.92546 A26 1.91074 0.00002 0.00000 -0.00071 0.00006 1.91080 A27 1.92680 -0.00081 0.00000 -0.00153 -0.00118 1.92563 A28 1.83173 0.00018 0.00000 0.00218 0.00170 1.83343 A29 1.34780 0.00078 0.00000 0.06644 0.06638 1.41418 A30 1.73225 0.00025 0.00000 -0.05079 -0.05141 1.68084 A31 0.99052 0.00006 0.00000 0.01271 0.01496 1.00548 A32 2.55440 0.00022 0.00000 0.03355 0.03439 2.58879 A33 2.28939 0.00047 0.00000 0.01839 0.01892 2.30831 A34 1.90834 -0.00062 0.00000 0.00841 0.00778 1.91612 A35 1.93965 0.00018 0.00000 -0.00264 -0.00341 1.93624 A36 2.02917 0.00029 0.00000 0.00480 0.00472 2.03390 A37 1.89342 -0.00116 0.00000 -0.00989 -0.00981 1.88361 A38 1.88477 -0.00076 0.00000 -0.00326 -0.00284 1.88193 A39 1.89106 -0.00043 0.00000 0.00982 0.01012 1.90118 A40 1.90958 -0.00154 0.00000 -0.02151 -0.02174 1.88784 A41 1.84746 0.00402 0.00000 0.02211 0.02153 1.86899 A42 0.87863 0.00008 0.00000 0.00550 0.00529 0.88391 A43 1.88996 -0.00059 0.00000 0.01237 0.01066 1.90063 A44 1.51036 0.00017 0.00000 0.05658 0.05699 1.56735 A45 1.75751 0.00010 0.00000 0.00847 0.01161 1.76912 A46 1.74565 -0.00114 0.00000 0.05297 0.05320 1.79885 A47 0.95545 0.00059 0.00000 -0.01537 -0.01217 0.94328 A48 2.53061 0.00011 0.00000 -0.02469 -0.02535 2.50526 A49 2.30570 -0.00019 0.00000 -0.04050 -0.04060 2.26510 A50 1.90128 0.00112 0.00000 0.00144 -0.00041 1.90087 A51 1.96511 -0.00082 0.00000 -0.00170 -0.00366 1.96146 A52 1.88513 -0.00305 0.00000 -0.02331 -0.02497 1.86015 A53 1.87564 -0.00148 0.00000 -0.00986 -0.01120 1.86444 D1 2.92484 0.00082 0.00000 0.04115 0.04118 2.96602 D2 -0.59397 -0.00010 0.00000 -0.04961 -0.04828 -0.64225 D3 1.12000 0.00068 0.00000 0.02741 0.02670 1.14670 D4 -0.01679 0.00020 0.00000 0.02974 0.02962 0.01282 D5 2.74758 -0.00073 0.00000 -0.06102 -0.05984 2.68774 D6 -1.82163 0.00005 0.00000 0.01600 0.01514 -1.80650 D7 -0.00372 -0.00073 0.00000 0.00294 0.00288 -0.00084 D8 -2.95782 -0.00021 0.00000 0.00741 0.00727 -2.95054 D9 2.93967 -0.00012 0.00000 0.01366 0.01379 2.95345 D10 -0.01443 0.00040 0.00000 0.01814 0.01818 0.00375 D11 -1.55143 0.00080 0.00000 0.13438 0.13417 -1.41726 D12 2.72386 0.00117 0.00000 0.13084 0.12997 2.85383 D13 0.54897 0.00052 0.00000 0.13300 0.13253 0.68150 D14 1.22989 -0.00013 0.00000 0.04471 0.04501 1.27490 D15 -0.77800 0.00025 0.00000 0.04117 0.04081 -0.73720 D16 -2.95289 -0.00040 0.00000 0.04333 0.04337 -2.90952 D17 3.00395 -0.00132 0.00000 0.03544 0.03603 3.03998 D18 0.99606 -0.00095 0.00000 0.03190 0.03182 1.02788 D19 -1.17883 -0.00159 0.00000 0.03406 0.03439 -1.14444 D20 -2.54203 0.00084 0.00000 0.01236 0.01200 -2.53003 D21 -1.00721 -0.00017 0.00000 0.07534 0.07627 -0.93094 D22 2.94718 0.00010 0.00000 0.09364 0.09314 3.04031 D23 0.98631 0.00090 0.00000 0.08512 0.08505 1.07136 D24 1.61460 0.00053 0.00000 0.00966 0.00932 1.62392 D25 -3.13376 -0.00048 0.00000 0.07264 0.07359 -3.06017 D26 0.82062 -0.00021 0.00000 0.09094 0.09046 0.91108 D27 -1.14025 0.00060 0.00000 0.08242 0.08237 -1.05787 D28 -0.42151 0.00049 0.00000 -0.00117 -0.00086 -0.42237 D29 1.11331 -0.00052 0.00000 0.06181 0.06341 1.17673 D30 -1.21549 -0.00025 0.00000 0.08012 0.08028 -1.13521 D31 3.10683 0.00056 0.00000 0.07160 0.07219 -3.10416 D32 -2.98942 0.00078 0.00000 0.03016 0.03031 -2.95912 D33 -0.03624 0.00024 0.00000 0.02516 0.02538 -0.01087 D34 0.61316 0.00051 0.00000 -0.03371 -0.03411 0.57906 D35 -2.71684 -0.00003 0.00000 -0.03871 -0.03904 -2.75588 D36 -0.60125 0.00055 0.00000 0.12196 0.12242 -0.47883 D37 1.52151 -0.00051 0.00000 0.12036 0.12028 1.64179 D38 -2.76665 0.00038 0.00000 0.12361 0.12471 -2.64194 D39 2.98154 0.00043 0.00000 0.05917 0.05929 3.04083 D40 -1.17889 -0.00063 0.00000 0.05757 0.05716 -1.12173 D41 0.81614 0.00026 0.00000 0.06082 0.06158 0.87772 D42 -0.74656 0.00038 0.00000 0.02062 0.02146 -0.72510 D43 -2.77616 0.00001 0.00000 0.02120 0.02101 -2.75515 D44 1.45161 0.00028 0.00000 0.01521 0.01407 1.46568 D45 0.03532 -0.00158 0.00000 -0.16461 -0.16428 -0.12896 D46 -2.07699 0.00003 0.00000 -0.16332 -0.16266 -2.23964 D47 2.19814 0.00026 0.00000 -0.16468 -0.16408 2.03406 D48 2.12050 -0.00121 0.00000 -0.16841 -0.16869 1.95181 D49 0.00819 0.00041 0.00000 -0.16712 -0.16707 -0.15888 D50 -1.99988 0.00063 0.00000 -0.16847 -0.16849 -2.16836 D51 -2.14546 -0.00147 0.00000 -0.16056 -0.16059 -2.30605 D52 2.02541 0.00014 0.00000 -0.15927 -0.15896 1.86645 D53 0.01735 0.00037 0.00000 -0.16063 -0.16038 -0.14303 D54 0.60247 0.00007 0.00000 0.01844 0.01846 0.62093 D55 -1.23906 -0.00008 0.00000 0.04559 0.04717 -1.19188 D56 2.68530 -0.00050 0.00000 0.13519 0.13666 2.82196 D57 1.30486 0.00033 0.00000 0.13848 0.13752 1.44238 D58 0.70158 0.00022 0.00000 0.02474 0.02252 0.72410 D59 -1.49115 0.00002 0.00000 0.02606 0.02677 -1.46437 D60 2.73479 0.00030 0.00000 0.02644 0.02634 2.76112 D61 1.24134 -0.00061 0.00000 0.04604 0.04308 1.28441 D62 -2.70849 -0.00022 0.00000 0.10229 0.10045 -2.60804 D63 -1.34613 0.00003 0.00000 0.08500 0.08478 -1.26134 D64 -0.89657 0.00037 0.00000 -0.07910 -0.07828 -0.97485 D65 0.00014 0.00015 0.00000 -0.05884 -0.05851 -0.05837 D66 0.88880 -0.00007 0.00000 -0.00638 -0.00876 0.88004 D67 -2.79317 0.00001 0.00000 -0.09541 -0.09666 -2.88983 D68 -1.82947 0.00024 0.00000 -0.03956 -0.03748 -1.86695 D69 -0.93276 0.00003 0.00000 -0.01930 -0.01771 -0.95047 D70 -0.04410 -0.00020 0.00000 0.03316 0.03204 -0.01206 D71 2.55712 -0.00011 0.00000 -0.05587 -0.05586 2.50126 D72 1.93092 0.00021 0.00000 -0.08413 -0.08269 1.84823 D73 2.82763 -0.00001 0.00000 -0.06387 -0.06292 2.76470 D74 -2.56690 -0.00023 0.00000 -0.01141 -0.01317 -2.58007 D75 0.03432 -0.00015 0.00000 -0.10044 -0.10107 -0.06675 D76 2.46641 -0.00033 0.00000 0.00734 0.00511 2.47152 D77 -0.09232 0.00018 0.00000 0.05625 0.05678 -0.03554 D78 -2.74676 -0.00003 0.00000 0.01403 0.01416 -2.73260 D79 -2.11118 -0.00080 0.00000 -0.07145 -0.07100 -2.18219 D80 1.95465 -0.00010 0.00000 -0.07741 -0.07707 1.87758 D81 -0.09208 -0.00019 0.00000 -0.06871 -0.06815 -0.16023 D82 2.13694 0.00050 0.00000 0.00718 0.00725 2.14419 D83 -1.92229 -0.00070 0.00000 -0.00363 -0.00317 -1.92546 D84 0.11196 0.00019 0.00000 0.00908 0.00916 0.12112 D85 -1.94713 0.00029 0.00000 0.08587 0.08580 -1.86133 D86 -2.47786 0.00006 0.00000 -0.00099 0.00096 -2.47689 D87 0.03782 0.00007 0.00000 0.10407 0.10297 0.14079 D88 2.75322 0.00022 0.00000 0.02040 0.01879 2.77202 Item Value Threshold Converged? Maximum Force 0.005350 0.000450 NO RMS Force 0.001057 0.000300 NO Maximum Displacement 0.239112 0.001800 NO RMS Displacement 0.066316 0.001200 NO Predicted change in Energy=-1.020731D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.641687 -1.328718 -1.621464 2 6 0 -2.249976 -1.330336 -1.600886 3 6 0 -3.535479 1.063576 -1.522544 4 6 0 -4.303030 -0.087316 -1.581294 5 1 0 -4.200656 -2.250459 -1.492046 6 1 0 -1.711653 -2.268326 -1.465274 7 1 0 -4.007087 2.024041 -1.319628 8 1 0 -5.376633 -0.048215 -1.416790 9 6 0 -1.503943 -0.236564 -2.342052 10 1 0 -1.468986 -0.524557 -3.414911 11 1 0 -0.454733 -0.180021 -2.012286 12 6 0 -2.190595 1.142121 -2.206592 13 1 0 -2.333805 1.584957 -3.214337 14 1 0 -1.525353 1.854148 -1.670136 15 6 0 -2.626744 0.640713 0.441720 16 6 0 -3.783495 -0.961726 1.610922 17 6 0 -1.924721 -0.560152 0.312039 18 1 0 -2.306390 1.664434 0.469443 19 1 0 -3.779376 -1.032078 2.705290 20 1 0 -4.629834 -1.430611 1.092611 21 1 0 -0.869794 -0.731142 0.197473 22 8 0 -2.547803 -1.547157 1.120703 23 8 0 -3.758886 0.445468 1.256021 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391864 0.000000 3 C 2.396693 2.718358 0.000000 4 C 1.407149 2.400107 1.384608 0.000000 5 H 1.085726 2.159543 3.380269 2.167402 0.000000 6 H 2.152276 1.089958 3.798841 3.389026 2.489211 7 H 3.386091 3.797155 1.089074 2.147995 4.282353 8 H 2.166014 3.384333 2.153395 1.086836 2.497692 9 C 2.506392 1.517310 2.547371 2.904466 3.471390 10 H 2.929804 2.133052 3.220809 3.403694 3.760075 11 H 3.410121 2.171491 3.358181 3.873467 4.311532 12 C 2.924567 2.546262 1.510896 2.522875 4.007559 13 H 3.568935 3.333044 2.139631 3.056333 4.600199 14 H 3.822548 3.266620 2.165039 3.390083 4.902730 15 C 3.027457 2.863429 2.205209 2.726270 3.817791 16 C 3.256242 3.578165 3.739247 3.350336 3.385745 17 C 2.697610 2.087644 2.932018 3.076466 3.360319 18 H 3.887656 3.641166 2.416547 3.355700 4.770961 19 H 4.339096 4.579430 4.725022 4.420588 4.390850 20 H 2.890159 3.595651 3.775925 3.010151 2.745323 21 H 3.368831 2.344788 3.644907 3.919903 4.032052 22 O 2.960368 2.746408 3.844240 3.537336 3.170649 23 O 3.382513 3.686761 2.855239 2.937739 3.874927 6 7 8 9 10 6 H 0.000000 7 H 4.869768 0.000000 8 H 4.285245 2.485828 0.000000 9 C 2.222597 3.524403 3.986140 0.000000 10 H 2.626919 4.162633 4.414645 1.111390 0.000000 11 H 2.498016 4.237556 4.959545 1.101265 1.764872 12 C 3.522796 2.205478 3.491637 1.546161 2.181414 13 H 4.277158 2.565655 3.893228 2.183459 2.288709 14 H 4.131763 2.512115 4.302967 2.196134 2.950534 15 C 3.596738 2.630835 3.389774 3.127249 4.191880 16 C 3.932266 4.189621 3.541134 4.620414 5.550411 17 C 2.474287 3.698194 3.894436 2.706652 3.754879 18 H 4.423058 2.494486 3.989665 3.487437 4.536643 19 H 4.816367 5.058823 4.528881 5.593398 6.561428 20 H 3.969927 4.259264 2.960713 4.795191 5.579395 21 H 2.415862 4.442436 4.835683 2.663820 3.667564 22 O 2.811851 4.564886 4.085092 3.846813 4.772981 23 O 4.354456 3.031083 3.163029 4.300706 5.291710 11 12 13 14 15 11 H 0.000000 12 C 2.190669 0.000000 13 H 2.844466 1.110028 0.000000 14 H 2.324035 1.112345 1.763693 0.000000 15 C 3.378370 2.730420 3.787369 2.673093 0.000000 16 C 4.981903 4.640789 5.645380 4.877878 2.296283 17 C 2.776302 3.051546 4.147791 3.149184 1.397043 18 H 3.604112 2.728989 3.684739 2.285565 1.073033 19 H 5.833933 5.601604 6.631782 5.705723 3.041470 20 H 5.351245 4.842890 5.737176 5.297189 2.954050 21 H 2.314961 3.321620 4.375853 3.255986 2.242435 22 O 4.008194 4.293100 5.352429 4.516975 2.292166 23 O 4.689402 3.864525 4.828394 3.941503 1.408173 16 17 18 19 20 16 C 0.000000 17 C 2.302911 0.000000 18 H 3.222038 2.262572 0.000000 19 H 1.096635 3.064329 3.799984 0.000000 20 H 1.097629 2.946969 3.919953 1.866237 0.000000 21 H 3.246639 1.074818 2.806522 3.852970 3.927904 22 O 1.452577 1.419981 3.285839 2.071954 2.085479 23 O 1.451467 2.294893 2.052882 2.069769 2.074832 21 22 23 21 H 0.000000 22 O 2.081814 0.000000 23 O 3.294205 2.335720 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 -0.569173 -0.575634 1.503019 2 6 0 -0.902192 -1.334121 0.384502 3 6 0 -1.084265 1.372187 0.205017 4 6 0 -0.665354 0.824859 1.405886 5 1 0 -0.082553 -1.032176 2.359507 6 1 0 -0.683897 -2.401896 0.369928 7 1 0 -1.007927 2.445779 0.038719 8 1 0 -0.248739 1.454074 2.188020 9 6 0 -2.050821 -0.878088 -0.495790 10 1 0 -2.994381 -1.211936 -0.012645 11 1 0 -2.021643 -1.379924 -1.475633 12 6 0 -2.084690 0.657494 -0.673146 13 1 0 -3.099558 1.035898 -0.430220 14 1 0 -1.923804 0.926916 -1.740311 15 6 0 0.627439 0.659340 -0.988658 16 6 0 2.404458 0.031744 0.323305 17 6 0 0.619652 -0.735643 -0.913216 18 1 0 0.323675 1.342013 -1.758778 19 1 0 3.445256 0.046367 -0.021852 20 1 0 2.247425 0.065440 1.409120 21 1 0 0.286551 -1.461425 -1.632604 22 8 0 1.774407 -1.164817 -0.207031 23 8 0 1.724252 1.169573 -0.267814 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9435560 1.0807726 0.9948589 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.9747093684 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex2\exo\endo ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997703 0.063683 0.005405 -0.022470 Ang= 7.77 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.548374659900E-02 A.U. after 17 cycles NFock= 16 Conv=0.46D-08 -V/T= 0.9999 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 0.000995384 -0.001181852 0.000496945 2 6 0.000421309 0.002492584 -0.001699145 3 6 0.002130461 0.000943958 -0.001233882 4 6 0.000413155 0.000391109 0.000692196 5 1 -0.000016966 0.000052099 0.000124600 6 1 0.000421256 0.000309144 -0.000729851 7 1 0.000669728 -0.000337105 0.001413773 8 1 -0.000068184 -0.000077917 -0.000294877 9 6 -0.004248303 -0.000309811 0.001236874 10 1 0.000088280 0.000141721 0.000407019 11 1 0.001518365 0.000359315 0.000150805 12 6 0.001676251 -0.000261812 0.001830117 13 1 -0.000512855 -0.000686972 0.000093463 14 1 -0.001153073 -0.001751880 -0.001859682 15 6 -0.002744431 0.004364420 0.001485778 16 6 -0.001504094 -0.002523767 0.001234680 17 6 -0.000348334 -0.002393274 0.001056092 18 1 -0.000389965 -0.000067934 -0.002804863 19 1 -0.000144922 -0.000742989 0.000500344 20 1 -0.000114444 -0.000579843 0.000094788 21 1 -0.000125396 -0.001808238 0.001155057 22 8 0.000773259 0.003407264 -0.002561805 23 8 0.002263519 0.000261778 -0.000788428 ------------------------------------------------------------------- Cartesian Forces: Max 0.004364420 RMS 0.001447740 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002883061 RMS 0.000795028 Search for a saddle point. Step number 33 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 20 21 25 32 33 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.22003 0.00021 0.00061 0.00399 0.00466 Eigenvalues --- 0.00894 0.01028 0.01212 0.01456 0.01550 Eigenvalues --- 0.01699 0.01869 0.02063 0.02135 0.02220 Eigenvalues --- 0.02398 0.02711 0.02977 0.03040 0.03521 Eigenvalues --- 0.03594 0.03980 0.04259 0.04512 0.04806 Eigenvalues --- 0.05359 0.05732 0.05864 0.06167 0.06599 Eigenvalues --- 0.07203 0.07604 0.08083 0.08710 0.09251 Eigenvalues --- 0.09985 0.10527 0.10676 0.13747 0.15750 Eigenvalues --- 0.18408 0.18889 0.19944 0.21202 0.22319 Eigenvalues --- 0.22834 0.23069 0.23787 0.24771 0.26175 Eigenvalues --- 0.26901 0.27554 0.27651 0.28106 0.28455 Eigenvalues --- 0.28781 0.31359 0.33782 0.40171 0.44763 Eigenvalues --- 0.49457 0.55253 0.67128 Eigenvectors required to have negative eigenvalues: R6 R18 R7 A29 R2 1 -0.53837 0.22377 0.20640 -0.19665 -0.17222 D38 D58 R1 A22 D36 1 -0.16720 -0.15770 0.14709 -0.14132 -0.14065 RFO step: Lambda0=6.066745348D-05 Lambda=-1.10943713D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02779371 RMS(Int)= 0.00043579 Iteration 2 RMS(Cart)= 0.00049273 RMS(Int)= 0.00016555 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00016555 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63024 -0.00153 0.00000 -0.00507 -0.00498 2.62526 R2 2.65913 0.00015 0.00000 0.00170 0.00191 2.66103 R3 2.05173 -0.00002 0.00000 0.00001 0.00001 2.05173 R4 2.05972 -0.00015 0.00000 -0.00095 -0.00095 2.05877 R5 2.86730 -0.00242 0.00000 -0.01292 -0.01304 2.85425 R6 3.94507 -0.00105 0.00000 0.07139 0.07125 4.01632 R7 2.61653 0.00021 0.00000 0.00421 0.00431 2.62084 R8 2.05805 -0.00032 0.00000 0.00009 0.00009 2.05814 R9 2.85518 -0.00231 0.00000 -0.00185 -0.00192 2.85326 R10 2.05382 0.00002 0.00000 -0.00075 -0.00075 2.05307 R11 2.10022 -0.00043 0.00000 0.00051 0.00051 2.10073 R12 2.08109 0.00118 0.00000 0.00581 0.00580 2.08689 R13 2.92182 -0.00203 0.00000 -0.00507 -0.00519 2.91663 R14 5.24645 0.00046 0.00000 0.04570 0.04585 5.29230 R15 2.09765 -0.00029 0.00000 0.00157 0.00157 2.09922 R16 2.10203 -0.00288 0.00000 -0.01103 -0.01098 2.09105 R17 5.05141 -0.00026 0.00000 0.06667 0.06661 5.11803 R18 2.64003 0.00178 0.00000 0.00689 0.00676 2.64678 R19 2.02774 -0.00025 0.00000 -0.00100 -0.00100 2.02674 R20 2.66106 -0.00005 0.00000 0.00369 0.00364 2.66471 R21 2.07234 0.00055 0.00000 0.00107 0.00107 2.07341 R22 2.07422 0.00029 0.00000 0.00058 0.00058 2.07480 R23 2.74497 -0.00013 0.00000 0.00028 0.00033 2.74530 R24 2.74287 0.00272 0.00000 0.00642 0.00645 2.74933 R25 2.03111 0.00004 0.00000 -0.00198 -0.00198 2.02913 R26 2.68338 -0.00275 0.00000 -0.01439 -0.01438 2.66899 A1 2.06070 -0.00090 0.00000 -0.00192 -0.00201 2.05869 A2 2.10834 0.00044 0.00000 0.00261 0.00266 2.11100 A3 2.09855 0.00042 0.00000 -0.00132 -0.00130 2.09725 A4 2.09056 0.00005 0.00000 0.00638 0.00648 2.09704 A5 2.07552 0.00034 0.00000 0.00931 0.00906 2.08458 A6 1.74051 -0.00142 0.00000 -0.03090 -0.03080 1.70971 A7 2.02450 -0.00026 0.00000 -0.00684 -0.00689 2.01760 A8 1.69767 0.00064 0.00000 0.01256 0.01267 1.71033 A9 1.67603 0.00055 0.00000 -0.00065 -0.00069 1.67534 A10 2.09544 0.00007 0.00000 0.00075 0.00089 2.09633 A11 2.11465 -0.00038 0.00000 -0.00800 -0.00821 2.10644 A12 2.00861 0.00039 0.00000 0.00524 0.00530 2.01392 A13 2.06459 0.00031 0.00000 -0.00034 -0.00041 2.06418 A14 2.09477 -0.00023 0.00000 -0.00005 -0.00002 2.09475 A15 2.10746 -0.00001 0.00000 0.00075 0.00078 2.10823 A16 1.87571 -0.00053 0.00000 -0.00097 -0.00097 1.87474 A17 1.93819 0.00032 0.00000 0.00234 0.00241 1.94059 A18 1.96235 0.00089 0.00000 0.00648 0.00636 1.96872 A19 1.84668 0.00034 0.00000 -0.00587 -0.00583 1.84085 A20 1.90668 0.00001 0.00000 -0.00185 -0.00180 1.90488 A21 1.92953 -0.00104 0.00000 -0.00098 -0.00107 1.92847 A22 1.30696 -0.00088 0.00000 0.00325 0.00314 1.31010 A23 1.96992 -0.00006 0.00000 -0.00092 -0.00126 1.96867 A24 1.89328 0.00053 0.00000 -0.00631 -0.00625 1.88703 A25 1.92546 -0.00131 0.00000 0.00998 0.01035 1.93581 A26 1.91080 -0.00036 0.00000 -0.00412 -0.00403 1.90677 A27 1.92563 0.00136 0.00000 0.00034 0.00010 1.92573 A28 1.83343 -0.00018 0.00000 0.00089 0.00091 1.83434 A29 1.41418 -0.00100 0.00000 -0.03066 -0.03065 1.38354 A30 1.68084 -0.00041 0.00000 0.01933 0.01925 1.70008 A31 1.00548 -0.00047 0.00000 -0.02633 -0.02621 0.97927 A32 2.58879 0.00176 0.00000 -0.00355 -0.00342 2.58537 A33 2.30831 -0.00008 0.00000 -0.00220 -0.00189 2.30642 A34 1.91612 -0.00115 0.00000 -0.00936 -0.00958 1.90654 A35 1.93624 0.00119 0.00000 0.01348 0.01348 1.94972 A36 2.03390 -0.00041 0.00000 -0.00388 -0.00391 2.02999 A37 1.88361 0.00022 0.00000 0.00229 0.00230 1.88591 A38 1.88193 0.00125 0.00000 0.00731 0.00736 1.88929 A39 1.90118 0.00010 0.00000 -0.00264 -0.00258 1.89860 A40 1.88784 0.00072 0.00000 0.00737 0.00733 1.89517 A41 1.86899 -0.00206 0.00000 -0.01134 -0.01142 1.85757 A42 0.88391 -0.00024 0.00000 -0.01157 -0.01144 0.87248 A43 1.90063 -0.00111 0.00000 -0.00672 -0.00702 1.89361 A44 1.56735 0.00028 0.00000 -0.02212 -0.02193 1.54542 A45 1.76912 0.00029 0.00000 0.00185 0.00228 1.77140 A46 1.79885 -0.00039 0.00000 -0.02572 -0.02559 1.77327 A47 0.94328 0.00052 0.00000 0.02102 0.02160 0.96488 A48 2.50526 -0.00015 0.00000 0.01019 0.00999 2.51525 A49 2.26510 0.00070 0.00000 0.02738 0.02756 2.29266 A50 1.90087 0.00033 0.00000 0.00439 0.00411 1.90499 A51 1.96146 -0.00071 0.00000 -0.01612 -0.01643 1.94502 A52 1.86015 0.00201 0.00000 0.01026 0.01016 1.87031 A53 1.86444 0.00095 0.00000 0.00729 0.00701 1.87146 D1 2.96602 -0.00017 0.00000 -0.00526 -0.00536 2.96066 D2 -0.64225 0.00006 0.00000 0.01390 0.01396 -0.62829 D3 1.14670 -0.00005 0.00000 -0.00276 -0.00295 1.14376 D4 0.01282 0.00002 0.00000 -0.00132 -0.00138 0.01145 D5 2.68774 0.00026 0.00000 0.01784 0.01795 2.70568 D6 -1.80650 0.00014 0.00000 0.00119 0.00104 -1.80546 D7 -0.00084 0.00048 0.00000 -0.00523 -0.00530 -0.00615 D8 -2.95054 0.00002 0.00000 -0.00739 -0.00737 -2.95792 D9 2.95345 0.00029 0.00000 -0.00872 -0.00882 2.94464 D10 0.00375 -0.00017 0.00000 -0.01087 -0.01089 -0.00713 D11 -1.41726 -0.00044 0.00000 -0.03479 -0.03482 -1.45208 D12 2.85383 -0.00071 0.00000 -0.02845 -0.02856 2.82526 D13 0.68150 -0.00024 0.00000 -0.03381 -0.03383 0.64767 D14 1.27490 -0.00014 0.00000 -0.01308 -0.01307 1.26183 D15 -0.73720 -0.00041 0.00000 -0.00674 -0.00682 -0.74402 D16 -2.90952 0.00006 0.00000 -0.01210 -0.01209 -2.92161 D17 3.03998 0.00082 0.00000 -0.00060 -0.00054 3.03944 D18 1.02788 0.00055 0.00000 0.00574 0.00571 1.03359 D19 -1.14444 0.00101 0.00000 0.00038 0.00045 -1.14400 D20 -2.53003 -0.00057 0.00000 -0.00531 -0.00530 -2.53534 D21 -0.93094 -0.00028 0.00000 -0.03782 -0.03756 -0.96849 D22 3.04031 -0.00083 0.00000 -0.05570 -0.05585 2.98446 D23 1.07136 -0.00019 0.00000 -0.03457 -0.03454 1.03682 D24 1.62392 -0.00044 0.00000 -0.00758 -0.00758 1.61633 D25 -3.06017 -0.00014 0.00000 -0.04009 -0.03984 -3.10001 D26 0.91108 -0.00070 0.00000 -0.05797 -0.05813 0.85295 D27 -1.05787 -0.00005 0.00000 -0.03683 -0.03682 -1.09470 D28 -0.42237 -0.00040 0.00000 -0.00276 -0.00274 -0.42511 D29 1.17673 -0.00010 0.00000 -0.03527 -0.03499 1.14174 D30 -1.13521 -0.00066 0.00000 -0.05315 -0.05329 -1.18849 D31 -3.10416 -0.00002 0.00000 -0.03201 -0.03198 -3.13614 D32 -2.95912 -0.00006 0.00000 0.01079 0.01090 -2.94821 D33 -0.01087 0.00037 0.00000 0.01287 0.01290 0.00203 D34 0.57906 -0.00040 0.00000 0.01553 0.01559 0.59464 D35 -2.75588 0.00003 0.00000 0.01761 0.01758 -2.73830 D36 -0.47883 -0.00031 0.00000 -0.03724 -0.03719 -0.51602 D37 1.64179 -0.00043 0.00000 -0.04746 -0.04740 1.59439 D38 -2.64194 -0.00105 0.00000 -0.04457 -0.04430 -2.68624 D39 3.04083 -0.00057 0.00000 -0.03194 -0.03195 3.00888 D40 -1.12173 -0.00069 0.00000 -0.04216 -0.04217 -1.16389 D41 0.87772 -0.00131 0.00000 -0.03927 -0.03906 0.83866 D42 -0.72510 -0.00014 0.00000 -0.01067 -0.01061 -0.73572 D43 -2.75515 0.00014 0.00000 -0.00735 -0.00736 -2.76251 D44 1.46568 0.00048 0.00000 -0.00125 -0.00134 1.46434 D45 -0.12896 0.00084 0.00000 0.04475 0.04476 -0.08420 D46 -2.23964 0.00045 0.00000 0.05629 0.05632 -2.18332 D47 2.03406 0.00011 0.00000 0.05739 0.05748 2.09153 D48 1.95181 0.00074 0.00000 0.04638 0.04636 1.99816 D49 -0.15888 0.00035 0.00000 0.05792 0.05792 -0.10096 D50 -2.16836 0.00001 0.00000 0.05902 0.05908 -2.10929 D51 -2.30605 0.00056 0.00000 0.03761 0.03765 -2.26840 D52 1.86645 0.00017 0.00000 0.04915 0.04922 1.91567 D53 -0.14303 -0.00017 0.00000 0.05025 0.05037 -0.09266 D54 0.62093 -0.00025 0.00000 -0.00141 -0.00146 0.61947 D55 -1.19188 0.00088 0.00000 -0.01255 -0.01264 -1.20453 D56 2.82196 -0.00014 0.00000 -0.06032 -0.05972 2.76224 D57 1.44238 0.00030 0.00000 -0.05049 -0.05066 1.39172 D58 0.72410 -0.00090 0.00000 -0.01278 -0.01296 0.71114 D59 -1.46437 -0.00086 0.00000 -0.01901 -0.01891 -1.48328 D60 2.76112 -0.00101 0.00000 -0.01483 -0.01473 2.74640 D61 1.28441 0.00063 0.00000 -0.00758 -0.00812 1.27630 D62 -2.60804 0.00111 0.00000 -0.01247 -0.01285 -2.62089 D63 -1.26134 0.00103 0.00000 -0.02730 -0.02751 -1.28885 D64 -0.97485 -0.00024 0.00000 0.03446 0.03450 -0.94034 D65 -0.05837 -0.00063 0.00000 0.01551 0.01572 -0.04265 D66 0.88004 -0.00050 0.00000 0.01269 0.01224 0.89229 D67 -2.88983 -0.00020 0.00000 0.03344 0.03329 -2.85654 D68 -1.86695 0.00085 0.00000 0.05115 0.05131 -1.81564 D69 -0.95047 0.00046 0.00000 0.03220 0.03253 -0.91794 D70 -0.01206 0.00060 0.00000 0.02938 0.02905 0.01700 D71 2.50126 0.00090 0.00000 0.05013 0.05010 2.55136 D72 1.84823 0.00064 0.00000 0.04327 0.04330 1.89153 D73 2.76470 0.00025 0.00000 0.02431 0.02452 2.78922 D74 -2.58007 0.00039 0.00000 0.02149 0.02104 -2.55903 D75 -0.06675 0.00068 0.00000 0.04224 0.04209 -0.02467 D76 2.47152 -0.00059 0.00000 -0.01434 -0.01465 2.45687 D77 -0.03554 -0.00043 0.00000 -0.03980 -0.03968 -0.07521 D78 -2.73260 -0.00034 0.00000 -0.04220 -0.04231 -2.77491 D79 -2.18219 -0.00010 0.00000 -0.00091 -0.00085 -2.18304 D80 1.87758 0.00020 0.00000 0.00415 0.00420 1.88178 D81 -0.16023 0.00041 0.00000 0.00296 0.00303 -0.15720 D82 2.14419 -0.00030 0.00000 0.02201 0.02201 2.16620 D83 -1.92546 0.00047 0.00000 0.02674 0.02683 -1.89863 D84 0.12112 -0.00013 0.00000 0.02146 0.02152 0.14263 D85 -1.86133 0.00050 0.00000 -0.02119 -0.02108 -1.88241 D86 -2.47689 0.00024 0.00000 0.01755 0.01767 -2.45922 D87 0.14079 -0.00048 0.00000 -0.02620 -0.02634 0.11445 D88 2.77202 0.00024 0.00000 0.00627 0.00590 2.77791 Item Value Threshold Converged? Maximum Force 0.002883 0.000450 NO RMS Force 0.000795 0.000300 NO Maximum Displacement 0.123466 0.001800 NO RMS Displacement 0.027812 0.001200 NO Predicted change in Energy=-5.827516D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.622570 -1.340311 -1.625798 2 6 0 -2.233367 -1.334550 -1.631532 3 6 0 -3.520992 1.052877 -1.489474 4 6 0 -4.287530 -0.101013 -1.555976 5 1 0 -4.176607 -2.264839 -1.495027 6 1 0 -1.681784 -2.266736 -1.514508 7 1 0 -3.989735 2.007423 -1.254293 8 1 0 -5.358701 -0.068208 -1.377479 9 6 0 -1.498580 -0.227133 -2.349198 10 1 0 -1.447768 -0.504012 -3.424626 11 1 0 -0.449032 -0.160724 -2.012162 12 6 0 -2.197951 1.141831 -2.211550 13 1 0 -2.384013 1.561403 -3.223156 14 1 0 -1.526167 1.868863 -1.717023 15 6 0 -2.622512 0.648643 0.438019 16 6 0 -3.811771 -0.941342 1.611812 17 6 0 -1.934172 -0.566127 0.327321 18 1 0 -2.288890 1.667927 0.433267 19 1 0 -3.815203 -1.031160 2.705324 20 1 0 -4.663819 -1.389605 1.084047 21 1 0 -0.887479 -0.781549 0.222397 22 8 0 -2.585566 -1.541116 1.114641 23 8 0 -3.746450 0.471537 1.270956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389227 0.000000 3 C 2.399219 2.716242 0.000000 4 C 1.408157 2.397271 1.386890 0.000000 5 H 1.085730 2.158762 3.381879 2.167524 0.000000 6 H 2.153439 1.089454 3.795149 3.388509 2.494900 7 H 3.388236 3.794196 1.089122 2.150627 4.283117 8 H 2.166578 3.381698 2.155586 1.086438 2.497269 9 C 2.504757 1.510407 2.543168 2.902300 3.471841 10 H 2.943627 2.126534 3.235271 3.423231 3.777622 11 H 3.407645 2.169469 3.344094 3.865971 4.311559 12 C 2.921245 2.543647 1.509882 2.518090 4.004233 13 H 3.536314 3.307946 2.134707 3.027621 4.565079 14 H 3.834322 3.281661 2.167242 3.395802 4.915446 15 C 3.035687 2.892669 2.164694 2.703754 3.826259 16 C 3.267582 3.628396 3.698573 3.311704 3.396646 17 C 2.695315 2.125347 2.905153 3.049825 3.351879 18 H 3.881745 3.644359 2.365014 3.328783 4.769533 19 H 4.346412 4.626291 4.693197 4.387133 4.392667 20 H 2.903427 3.644791 3.727570 2.961719 2.766773 21 H 3.347949 2.356751 3.637446 3.896932 3.996005 22 O 2.936955 2.776361 3.792788 3.478904 3.140949 23 O 3.418965 3.738423 2.829975 2.934641 3.914518 6 7 8 9 10 6 H 0.000000 7 H 4.864441 0.000000 8 H 4.286261 2.489475 0.000000 9 C 2.211392 3.521067 3.983721 0.000000 10 H 2.609696 4.180819 4.435779 1.111661 0.000000 11 H 2.490507 4.220402 4.951387 1.104334 1.763626 12 C 3.517191 2.208184 3.485715 1.543416 2.177873 13 H 4.250560 2.579476 3.861467 2.178682 2.276639 14 H 4.143479 2.510474 4.307650 2.189431 2.924482 15 C 3.632736 2.565054 3.361048 3.130302 4.198651 16 C 4.008416 4.115999 3.477243 4.642257 5.580814 17 C 2.519545 3.653765 3.857677 2.732840 3.783855 18 H 4.432153 2.419915 3.964430 3.458028 4.506456 19 H 4.887239 4.994197 4.469781 5.617953 6.592338 20 H 4.051466 4.178758 2.878899 4.812198 5.608510 21 H 2.419409 4.425265 4.802113 2.700726 3.700234 22 O 2.873286 4.491733 4.008791 3.860864 4.793237 23 O 4.418121 2.965639 3.147203 4.318168 5.318282 11 12 13 14 15 11 H 0.000000 12 C 2.189777 0.000000 13 H 2.859437 1.110859 0.000000 14 H 2.316581 1.106538 1.760360 0.000000 15 C 3.373792 2.728315 3.780769 2.708342 0.000000 16 C 5.005054 4.643504 5.628423 4.919593 2.306552 17 C 2.800566 3.071248 4.163488 3.205463 1.400618 18 H 3.564991 2.698166 3.659211 2.290386 1.072505 19 H 5.860327 5.613647 6.626957 5.762549 3.063482 20 H 5.372251 4.832145 5.697188 5.320570 2.956136 21 H 2.360278 3.367614 4.427287 3.345738 2.258823 22 O 4.030776 4.290920 5.336922 4.557259 2.292210 23 O 4.695910 3.869753 4.820901 3.976204 1.410102 16 17 18 19 20 16 C 0.000000 17 C 2.305663 0.000000 18 H 3.242904 2.264519 0.000000 19 H 1.097199 3.067479 3.844080 0.000000 20 H 1.097935 2.949868 3.925851 1.864717 0.000000 21 H 3.241527 1.073770 2.829904 3.846921 3.920831 22 O 1.452752 1.412371 3.293971 2.074207 2.083993 23 O 1.454881 2.291624 2.063384 2.078518 2.083350 21 22 23 21 H 0.000000 22 O 2.063139 0.000000 23 O 3.292934 2.328703 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 -0.581245 -0.670647 1.463781 2 6 0 -0.959875 -1.352480 0.314131 3 6 0 -1.028579 1.362554 0.271206 4 6 0 -0.621498 0.736734 1.440008 5 1 0 -0.098921 -1.188799 2.287003 6 1 0 -0.784682 -2.424536 0.230984 7 1 0 -0.901435 2.437901 0.154372 8 1 0 -0.175153 1.307030 2.249875 9 6 0 -2.081733 -0.806565 -0.537185 10 1 0 -3.038476 -1.147468 -0.085282 11 1 0 -2.062500 -1.243833 -1.551079 12 6 0 -2.078969 0.734965 -0.613416 13 1 0 -3.071957 1.119102 -0.296522 14 1 0 -1.962394 1.067915 -1.662215 15 6 0 0.627346 0.704309 -0.957830 16 6 0 2.408225 -0.003027 0.326043 17 6 0 0.617469 -0.696253 -0.950168 18 1 0 0.300291 1.422371 -1.684252 19 1 0 3.453132 -0.002013 -0.008640 20 1 0 2.245001 -0.007689 1.411767 21 1 0 0.288331 -1.407508 -1.684176 22 8 0 1.751881 -1.163706 -0.250606 23 8 0 1.748359 1.164955 -0.237051 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9528393 1.0802272 0.9929409 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.0510538509 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex2\exo\endo ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999582 -0.027514 -0.002131 0.008603 Ang= -3.31 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.605592951592E-02 A.U. after 16 cycles NFock= 15 Conv=0.34D-08 -V/T= 0.9998 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 0.000582674 -0.000391142 0.000188345 2 6 -0.000836409 -0.000064534 -0.000773405 3 6 -0.000092464 -0.000268555 -0.000317279 4 6 -0.000034965 0.000797607 -0.000207785 5 1 0.000010619 -0.000022389 -0.000035594 6 1 -0.000012225 0.000065936 0.000136035 7 1 0.000106336 -0.000073767 0.000116937 8 1 -0.000004268 0.000017569 -0.000053098 9 6 -0.000438539 0.000444952 0.000102212 10 1 0.000169871 0.000061703 0.000018809 11 1 0.000365378 0.000179258 0.000203821 12 6 0.000240996 -0.000378111 -0.000127555 13 1 -0.000420630 -0.000273644 0.000060330 14 1 -0.000052226 -0.000016841 -0.000158267 15 6 0.000747359 -0.002146693 0.000816777 16 6 0.000419264 0.000364865 -0.000680188 17 6 -0.000314709 0.001843232 0.000826899 18 1 -0.000147186 -0.000061806 -0.000147796 19 1 0.000085957 0.000246598 -0.000140880 20 1 0.000011940 0.000112091 0.000011587 21 1 -0.000013531 -0.000010823 -0.000135832 22 8 -0.000516971 -0.000146522 0.000183976 23 8 0.000143729 -0.000278984 0.000111950 ------------------------------------------------------------------- Cartesian Forces: Max 0.002146693 RMS 0.000470559 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001614803 RMS 0.000213999 Search for a saddle point. Step number 34 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 20 25 26 32 33 34 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.21999 0.00042 0.00118 0.00331 0.00444 Eigenvalues --- 0.00869 0.01025 0.01219 0.01480 0.01536 Eigenvalues --- 0.01681 0.01867 0.02058 0.02125 0.02219 Eigenvalues --- 0.02386 0.02756 0.02978 0.03054 0.03555 Eigenvalues --- 0.03627 0.03969 0.04277 0.04492 0.04801 Eigenvalues --- 0.05386 0.05720 0.05851 0.06202 0.06637 Eigenvalues --- 0.07186 0.07616 0.08096 0.08711 0.09274 Eigenvalues --- 0.09997 0.10537 0.10708 0.13749 0.15850 Eigenvalues --- 0.18382 0.18850 0.20029 0.21229 0.22334 Eigenvalues --- 0.22837 0.23086 0.23777 0.24790 0.26185 Eigenvalues --- 0.26905 0.27627 0.27655 0.28106 0.28455 Eigenvalues --- 0.28783 0.31352 0.33790 0.40419 0.44771 Eigenvalues --- 0.49462 0.55290 0.67117 Eigenvectors required to have negative eigenvalues: R6 R18 R7 A29 R2 1 -0.55537 0.22168 0.20744 -0.19246 -0.16938 D38 D58 R1 A22 D36 1 -0.16201 -0.15691 0.14756 -0.14139 -0.13733 RFO step: Lambda0=1.026290163D-05 Lambda=-3.12936287D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04951111 RMS(Int)= 0.00185116 Iteration 2 RMS(Cart)= 0.00233357 RMS(Int)= 0.00068185 Iteration 3 RMS(Cart)= 0.00000352 RMS(Int)= 0.00068184 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00068184 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62526 -0.00037 0.00000 -0.00128 -0.00120 2.62406 R2 2.66103 0.00039 0.00000 -0.00182 -0.00121 2.65982 R3 2.05173 0.00001 0.00000 0.00070 0.00070 2.05243 R4 2.05877 -0.00005 0.00000 -0.00095 -0.00095 2.05781 R5 2.85425 0.00003 0.00000 0.00107 0.00139 2.85565 R6 4.01632 0.00059 0.00000 0.04742 0.04705 4.06338 R7 2.62084 -0.00050 0.00000 0.00434 0.00484 2.62568 R8 2.05814 -0.00009 0.00000 0.00051 0.00051 2.05865 R9 2.85326 -0.00031 0.00000 0.00339 0.00333 2.85660 R10 2.05307 0.00000 0.00000 -0.00138 -0.00138 2.05169 R11 2.10073 -0.00003 0.00000 -0.00045 -0.00045 2.10028 R12 2.08689 0.00034 0.00000 0.00193 0.00297 2.08985 R13 2.91663 -0.00073 0.00000 -0.00177 -0.00146 2.91517 R14 5.29230 0.00009 0.00000 -0.06310 -0.06364 5.22866 R15 2.09922 -0.00009 0.00000 0.00104 0.00104 2.10026 R16 2.09105 -0.00001 0.00000 -0.00101 -0.00003 2.09103 R17 5.11803 0.00020 0.00000 0.13115 0.13074 5.24877 R18 2.64678 -0.00161 0.00000 -0.00333 -0.00479 2.64199 R19 2.02674 -0.00010 0.00000 0.00253 0.00253 2.02927 R20 2.66471 -0.00049 0.00000 0.00154 0.00128 2.66599 R21 2.07341 -0.00016 0.00000 -0.00110 -0.00110 2.07230 R22 2.07480 -0.00006 0.00000 -0.00037 -0.00037 2.07442 R23 2.74530 -0.00048 0.00000 -0.00211 -0.00163 2.74367 R24 2.74933 -0.00090 0.00000 -0.00729 -0.00693 2.74240 R25 2.02913 0.00000 0.00000 -0.00094 -0.00094 2.02819 R26 2.66899 0.00013 0.00000 0.00199 0.00190 2.67089 A1 2.05869 -0.00005 0.00000 0.00284 0.00214 2.06083 A2 2.11100 0.00001 0.00000 -0.00220 -0.00181 2.10919 A3 2.09725 0.00005 0.00000 -0.00031 0.00005 2.09730 A4 2.09704 -0.00002 0.00000 0.00044 0.00056 2.09760 A5 2.08458 0.00000 0.00000 0.01199 0.01177 2.09635 A6 1.70971 0.00024 0.00000 -0.01056 -0.01034 1.69937 A7 2.01760 0.00002 0.00000 0.00038 0.00001 2.01762 A8 1.71033 -0.00017 0.00000 -0.00844 -0.00806 1.70228 A9 1.67534 -0.00008 0.00000 -0.01056 -0.01119 1.66415 A10 2.09633 0.00002 0.00000 -0.00044 -0.00058 2.09575 A11 2.10644 0.00001 0.00000 -0.02113 -0.02229 2.08415 A12 2.01392 -0.00003 0.00000 0.00384 0.00390 2.01782 A13 2.06418 -0.00014 0.00000 -0.00646 -0.00675 2.05743 A14 2.09475 0.00008 0.00000 0.00421 0.00444 2.09919 A15 2.10823 0.00006 0.00000 0.00239 0.00247 2.11071 A16 1.87474 0.00003 0.00000 0.00085 0.00138 1.87611 A17 1.94059 0.00002 0.00000 0.00615 0.00647 1.94706 A18 1.96872 -0.00007 0.00000 -0.00156 -0.00341 1.96530 A19 1.84085 -0.00004 0.00000 -0.00046 -0.00091 1.83994 A20 1.90488 0.00000 0.00000 -0.00273 -0.00217 1.90271 A21 1.92847 0.00006 0.00000 -0.00226 -0.00129 1.92718 A22 1.31010 0.00010 0.00000 0.03620 0.03562 1.34573 A23 1.96867 0.00021 0.00000 0.00333 0.00093 1.96959 A24 1.88703 -0.00032 0.00000 -0.01450 -0.01376 1.87327 A25 1.93581 0.00009 0.00000 0.00527 0.00585 1.94165 A26 1.90677 0.00010 0.00000 0.00039 0.00089 1.90766 A27 1.92573 -0.00028 0.00000 -0.00166 -0.00054 1.92520 A28 1.83434 0.00020 0.00000 0.00704 0.00661 1.84095 A29 1.38354 0.00020 0.00000 -0.05582 -0.05624 1.32729 A30 1.70008 0.00005 0.00000 0.06142 0.06068 1.76076 A31 0.97927 0.00000 0.00000 -0.01865 -0.01691 0.96235 A32 2.58537 -0.00045 0.00000 -0.06134 -0.06063 2.52475 A33 2.30642 -0.00006 0.00000 -0.00634 -0.00642 2.30000 A34 1.90654 0.00037 0.00000 0.00308 0.00343 1.90997 A35 1.94972 -0.00025 0.00000 -0.00898 -0.00971 1.94001 A36 2.02999 0.00011 0.00000 0.00320 0.00321 2.03319 A37 1.88591 -0.00002 0.00000 0.00066 0.00090 1.88681 A38 1.88929 -0.00028 0.00000 -0.01103 -0.01082 1.87846 A39 1.89860 0.00009 0.00000 -0.00120 -0.00152 1.89708 A40 1.89517 -0.00008 0.00000 0.00419 0.00392 1.89909 A41 1.85757 0.00018 0.00000 0.00436 0.00451 1.86208 A42 0.87248 0.00004 0.00000 0.01142 0.01154 0.88402 A43 1.89361 0.00004 0.00000 -0.01682 -0.01787 1.87574 A44 1.54542 -0.00004 0.00000 -0.01475 -0.01531 1.53011 A45 1.77140 -0.00008 0.00000 0.01570 0.01760 1.78900 A46 1.77327 0.00006 0.00000 -0.06044 -0.06126 1.71200 A47 0.96488 -0.00010 0.00000 0.01743 0.01855 0.98343 A48 2.51525 -0.00005 0.00000 0.05585 0.05668 2.57193 A49 2.29266 0.00001 0.00000 0.00171 0.00185 2.29451 A50 1.90499 -0.00001 0.00000 -0.00173 -0.00166 1.90333 A51 1.94502 0.00005 0.00000 0.01236 0.01185 1.95687 A52 1.87031 -0.00035 0.00000 -0.00226 -0.00292 1.86739 A53 1.87146 -0.00020 0.00000 -0.00575 -0.00677 1.86469 D1 2.96066 0.00004 0.00000 -0.02439 -0.02394 2.93672 D2 -0.62829 0.00005 0.00000 0.00797 0.00858 -0.61971 D3 1.14376 0.00010 0.00000 -0.00776 -0.00798 1.13577 D4 0.01145 -0.00003 0.00000 -0.02630 -0.02617 -0.01472 D5 2.70568 -0.00002 0.00000 0.00605 0.00635 2.71203 D6 -1.80546 0.00002 0.00000 -0.00967 -0.01021 -1.81567 D7 -0.00615 -0.00008 0.00000 0.00304 0.00270 -0.00345 D8 -2.95792 -0.00004 0.00000 0.00201 0.00152 -2.95640 D9 2.94464 -0.00001 0.00000 0.00472 0.00470 2.94934 D10 -0.00713 0.00003 0.00000 0.00368 0.00352 -0.00361 D11 -1.45208 0.00004 0.00000 -0.07179 -0.07174 -1.52381 D12 2.82526 0.00006 0.00000 -0.07496 -0.07487 2.75040 D13 0.64767 0.00002 0.00000 -0.07558 -0.07558 0.57209 D14 1.26183 0.00004 0.00000 -0.04102 -0.04069 1.22114 D15 -0.74402 0.00006 0.00000 -0.04419 -0.04382 -0.78784 D16 -2.92161 0.00002 0.00000 -0.04480 -0.04453 -2.96614 D17 3.03944 -0.00018 0.00000 -0.05586 -0.05545 2.98399 D18 1.03359 -0.00016 0.00000 -0.05903 -0.05858 0.97501 D19 -1.14400 -0.00021 0.00000 -0.05965 -0.05930 -1.20330 D20 -2.53534 -0.00003 0.00000 0.00773 0.00826 -2.52707 D21 -0.96849 0.00003 0.00000 -0.05578 -0.05511 -1.02361 D22 2.98446 0.00003 0.00000 -0.04645 -0.04612 2.93835 D23 1.03682 0.00000 0.00000 -0.05684 -0.05582 0.98100 D24 1.61633 -0.00003 0.00000 0.01209 0.01218 1.62852 D25 -3.10001 0.00003 0.00000 -0.05142 -0.05119 3.13198 D26 0.85295 0.00003 0.00000 -0.04209 -0.04220 0.81075 D27 -1.09470 0.00000 0.00000 -0.05248 -0.05190 -1.14660 D28 -0.42511 0.00000 0.00000 0.01552 0.01589 -0.40921 D29 1.14174 0.00006 0.00000 -0.04799 -0.04748 1.09425 D30 -1.18849 0.00006 0.00000 -0.03866 -0.03849 -1.22698 D31 -3.13614 0.00003 0.00000 -0.04905 -0.04819 3.09886 D32 -2.94821 0.00009 0.00000 -0.00401 -0.00428 -2.95249 D33 0.00203 0.00004 0.00000 -0.00277 -0.00287 -0.00084 D34 0.59464 0.00009 0.00000 0.04627 0.04553 0.64018 D35 -2.73830 0.00004 0.00000 0.04751 0.04694 -2.69136 D36 -0.51602 -0.00011 0.00000 -0.11096 -0.11061 -0.62664 D37 1.59439 -0.00006 0.00000 -0.11830 -0.11827 1.47612 D38 -2.68624 0.00004 0.00000 -0.11533 -0.11514 -2.80138 D39 3.00888 -0.00011 0.00000 -0.06233 -0.06231 2.94657 D40 -1.16389 -0.00007 0.00000 -0.06967 -0.06997 -1.23386 D41 0.83866 0.00003 0.00000 -0.06670 -0.06684 0.77183 D42 -0.73572 -0.00001 0.00000 0.01809 0.01887 -0.71685 D43 -2.76251 -0.00003 0.00000 0.01428 0.01452 -2.74799 D44 1.46434 -0.00005 0.00000 0.01893 0.01826 1.48260 D45 -0.08420 0.00000 0.00000 0.11780 0.11778 0.03358 D46 -2.18332 0.00019 0.00000 0.13369 0.13394 -2.04939 D47 2.09153 0.00006 0.00000 0.12592 0.12576 2.21729 D48 1.99816 -0.00001 0.00000 0.11602 0.11590 2.11406 D49 -0.10096 0.00018 0.00000 0.13192 0.13205 0.03110 D50 -2.10929 0.00005 0.00000 0.12414 0.12387 -1.98541 D51 -2.26840 -0.00002 0.00000 0.11261 0.11282 -2.15557 D52 1.91567 0.00017 0.00000 0.12850 0.12898 2.04464 D53 -0.09266 0.00004 0.00000 0.12073 0.12080 0.02814 D54 0.61947 -0.00012 0.00000 -0.03093 -0.03072 0.58875 D55 -1.20453 -0.00012 0.00000 -0.05811 -0.05673 -1.26126 D56 2.76224 -0.00012 0.00000 -0.09954 -0.09898 2.66326 D57 1.39172 -0.00011 0.00000 -0.09579 -0.09719 1.29453 D58 0.71114 0.00033 0.00000 0.01528 0.01445 0.72559 D59 -1.48328 0.00020 0.00000 0.00833 0.00934 -1.47394 D60 2.74640 0.00011 0.00000 0.00476 0.00484 2.75124 D61 1.27630 0.00010 0.00000 -0.05231 -0.05358 1.22271 D62 -2.62089 -0.00003 0.00000 -0.10258 -0.10325 -2.72414 D63 -1.28885 -0.00008 0.00000 -0.08965 -0.08834 -1.37719 D64 -0.94034 0.00013 0.00000 0.06674 0.06710 -0.87324 D65 -0.04265 0.00019 0.00000 0.06289 0.06295 0.02030 D66 0.89229 0.00011 0.00000 0.02946 0.02834 0.92063 D67 -2.85654 0.00021 0.00000 0.05755 0.05620 -2.80033 D68 -1.81564 0.00003 0.00000 0.02470 0.02608 -1.78956 D69 -0.91794 0.00009 0.00000 0.02084 0.02193 -0.89601 D70 0.01700 0.00001 0.00000 -0.01259 -0.01268 0.00432 D71 2.55136 0.00011 0.00000 0.01551 0.01518 2.56654 D72 1.89153 -0.00006 0.00000 0.05321 0.05503 1.94656 D73 2.78922 0.00000 0.00000 0.04935 0.05088 2.84010 D74 -2.55903 -0.00008 0.00000 0.01592 0.01627 -2.54275 D75 -0.02467 0.00002 0.00000 0.04402 0.04413 0.01947 D76 2.45687 0.00003 0.00000 -0.00171 -0.00360 2.45327 D77 -0.07521 -0.00007 0.00000 -0.04665 -0.04635 -0.12157 D78 -2.77491 -0.00016 0.00000 -0.02437 -0.02388 -2.79879 D79 -2.18304 0.00017 0.00000 0.00423 0.00433 -2.17871 D80 1.88178 -0.00002 0.00000 0.00059 0.00073 1.88251 D81 -0.15720 -0.00007 0.00000 -0.00602 -0.00550 -0.16269 D82 2.16620 0.00003 0.00000 0.02954 0.02938 2.19558 D83 -1.89863 -0.00007 0.00000 0.02894 0.02873 -1.86990 D84 0.14263 0.00010 0.00000 0.03194 0.03134 0.17397 D85 -1.88241 0.00002 0.00000 -0.01114 -0.01123 -1.89364 D86 -2.45922 0.00000 0.00000 0.02386 0.02602 -2.43320 D87 0.11445 0.00002 0.00000 -0.02329 -0.02368 0.09077 D88 2.77791 0.00009 0.00000 -0.00407 -0.00434 2.77357 Item Value Threshold Converged? Maximum Force 0.001615 0.000450 NO RMS Force 0.000214 0.000300 YES Maximum Displacement 0.215376 0.001800 NO RMS Displacement 0.049354 0.001200 NO Predicted change in Energy=-2.071557D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.609373 -1.351090 -1.650453 2 6 0 -2.220913 -1.336684 -1.663053 3 6 0 -3.516836 1.033656 -1.437762 4 6 0 -4.283613 -0.120911 -1.535718 5 1 0 -4.155735 -2.284372 -1.550007 6 1 0 -1.662770 -2.265791 -1.557949 7 1 0 -3.986423 1.980014 -1.171923 8 1 0 -5.353028 -0.098126 -1.349714 9 6 0 -1.480565 -0.202426 -2.333049 10 1 0 -1.362994 -0.467793 -3.405903 11 1 0 -0.451573 -0.100949 -1.940747 12 6 0 -2.231938 1.140670 -2.226848 13 1 0 -2.497986 1.494377 -3.246331 14 1 0 -1.567721 1.920164 -1.807801 15 6 0 -2.580928 0.628463 0.432641 16 6 0 -3.836424 -0.897801 1.605975 17 6 0 -1.934584 -0.607739 0.339499 18 1 0 -2.205822 1.634599 0.421413 19 1 0 -3.852008 -0.990574 2.698549 20 1 0 -4.705162 -1.298949 1.068014 21 1 0 -0.896746 -0.861099 0.236459 22 8 0 -2.639683 -1.556564 1.114225 23 8 0 -3.697837 0.511004 1.286468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388591 0.000000 3 C 2.396000 2.710846 0.000000 4 C 1.407517 2.397718 1.389449 0.000000 5 H 1.086102 2.157412 3.380844 2.167284 0.000000 6 H 2.152788 1.088949 3.786602 3.386713 2.493047 7 H 3.386357 3.789290 1.089392 2.152802 4.284461 8 H 2.168109 3.382655 2.158770 1.085710 2.500660 9 C 2.513402 1.511143 2.544767 2.915384 3.479107 10 H 2.984633 2.128033 3.281305 3.485389 3.813621 11 H 3.408639 2.175941 3.306986 3.853437 4.317503 12 C 2.904897 2.540723 1.511645 2.505718 3.986229 13 H 3.446548 3.255526 2.126320 2.953611 4.461456 14 H 3.859301 3.324857 2.172987 3.408239 4.943926 15 C 3.052148 2.895401 2.130378 2.708346 3.859471 16 C 3.295656 3.672743 3.618978 3.267074 3.461902 17 C 2.705069 2.150247 2.890737 3.044894 3.363755 18 H 3.895757 3.629566 2.352961 3.351029 4.800728 19 H 4.370659 4.669457 4.617241 4.344147 4.451561 20 H 2.931473 3.692105 3.623821 2.888754 2.850783 21 H 3.340489 2.363841 3.641151 3.893502 3.979720 22 O 2.936999 2.817266 3.740491 3.433046 3.150596 23 O 3.478610 3.780864 2.779813 2.950794 4.008665 6 7 8 9 10 6 H 0.000000 7 H 4.855434 0.000000 8 H 4.284873 2.493569 0.000000 9 C 2.211663 3.520026 3.996724 0.000000 10 H 2.595688 4.226678 4.503880 1.111422 0.000000 11 H 2.509994 4.173327 4.936962 1.105904 1.764071 12 C 3.517862 2.212597 3.470618 1.542643 2.175405 13 H 4.205601 2.598933 3.779483 2.179076 2.272396 14 H 4.194482 2.501608 4.314150 2.188350 2.880658 15 C 3.630726 2.525219 3.374798 3.090343 4.173675 16 C 4.075118 4.002629 3.416968 4.642148 5.605505 17 C 2.534429 3.631929 3.846935 2.740972 3.791351 18 H 4.407473 2.414244 4.005513 3.389355 4.447332 19 H 4.953455 4.880882 4.408850 5.617998 6.613080 20 H 4.133596 4.035530 2.776169 4.813275 5.645958 21 H 2.404132 4.427365 4.791297 2.716075 3.693085 22 O 2.932213 4.421263 3.944652 3.880843 4.821505 23 O 4.465736 2.878361 3.171775 4.304206 5.331781 11 12 13 14 15 11 H 0.000000 12 C 2.189331 0.000000 13 H 2.904723 1.111411 0.000000 14 H 2.312652 1.106524 1.765235 0.000000 15 C 3.270958 2.730757 3.780412 2.777527 0.000000 16 C 4.967034 4.628205 5.573043 4.974114 2.298362 17 C 2.766890 3.119534 4.194579 3.337031 1.398082 18 H 3.416038 2.694056 3.682033 2.336261 1.073843 19 H 5.820434 5.605922 6.584068 5.830741 3.061252 20 H 5.346107 4.787974 5.593556 5.336341 2.937854 21 H 2.348666 3.443501 4.499117 3.516337 2.256934 22 O 4.029825 4.313247 5.323792 4.666366 2.289618 23 O 4.618185 3.858592 4.790922 4.012185 1.410781 16 17 18 19 20 16 C 0.000000 17 C 2.303279 0.000000 18 H 3.236526 2.260168 0.000000 19 H 1.096616 3.064016 3.845361 0.000000 20 H 1.097737 2.946966 3.907748 1.865908 0.000000 21 H 3.243243 1.073273 2.824251 3.848665 3.922656 22 O 1.451887 1.413376 3.294198 2.073682 2.081996 23 O 1.451214 2.292901 2.058372 2.066997 2.082872 21 22 23 21 H 0.000000 22 O 2.071708 0.000000 23 O 3.291093 2.328990 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 -0.619859 -0.735984 1.438654 2 6 0 -1.013533 -1.358958 0.261747 3 6 0 -0.960704 1.350908 0.311924 4 6 0 -0.594037 0.671014 1.466856 5 1 0 -0.175100 -1.306372 2.248879 6 1 0 -0.866601 -2.430328 0.133735 7 1 0 -0.787750 2.423479 0.231584 8 1 0 -0.132854 1.193421 2.299422 9 6 0 -2.088578 -0.739636 -0.600963 10 1 0 -3.069168 -1.104990 -0.226505 11 1 0 -2.023393 -1.092246 -1.647118 12 6 0 -2.074102 0.802123 -0.550776 13 1 0 -3.033702 1.164776 -0.123128 14 1 0 -2.030760 1.219262 -1.574746 15 6 0 0.625047 0.696889 -0.951470 16 6 0 2.397165 0.001416 0.336313 17 6 0 0.628379 -0.701157 -0.960947 18 1 0 0.294915 1.416513 -1.676930 19 1 0 3.445764 0.004053 0.015379 20 1 0 2.216422 0.004731 1.419063 21 1 0 0.303385 -1.407625 -1.700675 22 8 0 1.751949 -1.164758 -0.239630 23 8 0 1.755572 1.164211 -0.248743 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9527840 1.0804367 0.9941435 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.1091837956 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex2\exo\endo ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999839 -0.016720 0.000864 0.006520 Ang= -2.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.604799666809E-02 A.U. after 16 cycles NFock= 15 Conv=0.74D-08 -V/T= 0.9998 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 -0.000182943 0.000254714 -0.000093591 2 6 0.001152764 0.000512448 0.001348489 3 6 0.000940154 0.000370867 -0.000732372 4 6 0.000163099 -0.000718341 0.000536805 5 1 -0.000010554 0.000005693 0.000025670 6 1 -0.000038581 -0.000092146 -0.000549484 7 1 0.000207781 -0.000049572 0.000108427 8 1 0.000001565 -0.000085318 0.000178164 9 6 -0.001280851 -0.000375548 -0.000104907 10 1 0.000348104 -0.000094789 0.000017019 11 1 -0.000548552 -0.000524062 0.000234755 12 6 0.000108728 0.000769680 0.000917637 13 1 0.000360624 0.000015253 -0.000029812 14 1 -0.000534758 -0.000283355 -0.000120170 15 6 -0.000980022 0.003423890 -0.001421085 16 6 -0.001321292 -0.000493925 0.001477295 17 6 0.000039895 -0.001562679 -0.000619746 18 1 0.000651374 -0.000001277 0.000045668 19 1 -0.000192539 -0.000622810 0.000475941 20 1 -0.000134691 -0.000208663 0.000035850 21 1 -0.000477637 -0.000686955 0.000222943 22 8 0.001958479 0.000617164 -0.001431442 23 8 -0.000230149 -0.000170268 -0.000522053 ------------------------------------------------------------------- Cartesian Forces: Max 0.003423890 RMS 0.000771221 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001782632 RMS 0.000397198 Search for a saddle point. Step number 35 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 19 26 27 30 31 32 34 35 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.21687 0.00067 0.00128 0.00279 0.00437 Eigenvalues --- 0.00943 0.01025 0.01186 0.01468 0.01553 Eigenvalues --- 0.01741 0.01878 0.02058 0.02139 0.02221 Eigenvalues --- 0.02394 0.02780 0.02981 0.03085 0.03412 Eigenvalues --- 0.03624 0.03981 0.04299 0.04560 0.04843 Eigenvalues --- 0.05377 0.05692 0.05829 0.06228 0.06738 Eigenvalues --- 0.07177 0.07655 0.08097 0.08706 0.09335 Eigenvalues --- 0.10022 0.10542 0.10771 0.13745 0.15804 Eigenvalues --- 0.18333 0.18892 0.20147 0.21324 0.22342 Eigenvalues --- 0.22847 0.23130 0.23695 0.24817 0.26185 Eigenvalues --- 0.26909 0.27650 0.27707 0.28106 0.28453 Eigenvalues --- 0.28783 0.31336 0.33791 0.40388 0.44753 Eigenvalues --- 0.49455 0.55257 0.67105 Eigenvectors required to have negative eigenvalues: R6 R18 R7 A29 D58 1 -0.54261 0.21789 0.21308 -0.19520 -0.17089 D38 R2 R1 A22 D36 1 -0.16738 -0.16308 0.14625 -0.14361 -0.13925 RFO step: Lambda0=2.505764437D-05 Lambda=-2.62950269D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01090622 RMS(Int)= 0.00011310 Iteration 2 RMS(Cart)= 0.00014415 RMS(Int)= 0.00004905 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00004905 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62406 -0.00021 0.00000 -0.00159 -0.00159 2.62247 R2 2.65982 -0.00039 0.00000 0.00124 0.00125 2.66107 R3 2.05243 0.00000 0.00000 0.00006 0.00006 2.05250 R4 2.05781 0.00001 0.00000 0.00005 0.00005 2.05786 R5 2.85565 -0.00056 0.00000 -0.00375 -0.00370 2.85195 R6 4.06338 -0.00119 0.00000 -0.00214 -0.00218 4.06120 R7 2.62568 0.00056 0.00000 -0.00191 -0.00191 2.62377 R8 2.05865 -0.00011 0.00000 -0.00012 -0.00012 2.05853 R9 2.85660 -0.00084 0.00000 -0.00457 -0.00458 2.85201 R10 2.05169 0.00003 0.00000 0.00040 0.00040 2.05210 R11 2.10028 0.00004 0.00000 -0.00018 -0.00018 2.10010 R12 2.08985 -0.00037 0.00000 -0.00117 -0.00111 2.08875 R13 2.91517 0.00033 0.00000 0.00066 0.00068 2.91585 R14 5.22866 -0.00044 0.00000 -0.02108 -0.02109 5.20757 R15 2.10026 -0.00005 0.00000 0.00024 0.00024 2.10050 R16 2.09103 -0.00060 0.00000 -0.00171 -0.00170 2.08933 R17 5.24877 -0.00029 0.00000 -0.00929 -0.00930 5.23947 R18 2.64199 0.00178 0.00000 0.00311 0.00307 2.64506 R19 2.02927 0.00023 0.00000 -0.00041 -0.00041 2.02886 R20 2.66599 0.00113 0.00000 0.00550 0.00549 2.67148 R21 2.07230 0.00053 0.00000 0.00083 0.00083 2.07313 R22 2.07442 0.00017 0.00000 0.00049 0.00049 2.07492 R23 2.74367 0.00113 0.00000 0.00654 0.00657 2.75024 R24 2.74240 0.00153 0.00000 0.00244 0.00246 2.74486 R25 2.02819 -0.00032 0.00000 -0.00122 -0.00122 2.02697 R26 2.67089 -0.00113 0.00000 -0.00690 -0.00691 2.66399 A1 2.06083 -0.00024 0.00000 -0.00046 -0.00051 2.06032 A2 2.10919 0.00009 0.00000 0.00068 0.00071 2.10990 A3 2.09730 0.00013 0.00000 -0.00054 -0.00053 2.09678 A4 2.09760 0.00002 0.00000 0.00014 0.00013 2.09773 A5 2.09635 0.00005 0.00000 -0.00135 -0.00136 2.09499 A6 1.69937 -0.00063 0.00000 -0.00227 -0.00225 1.69712 A7 2.01762 -0.00005 0.00000 -0.00208 -0.00210 2.01552 A8 1.70228 0.00038 0.00000 0.01278 0.01280 1.71508 A9 1.66415 0.00024 0.00000 -0.00215 -0.00219 1.66196 A10 2.09575 -0.00002 0.00000 0.00070 0.00061 2.09636 A11 2.08415 0.00025 0.00000 0.01075 0.01065 2.09480 A12 2.01782 -0.00015 0.00000 -0.00222 -0.00229 2.01552 A13 2.05743 0.00019 0.00000 0.00251 0.00247 2.05990 A14 2.09919 -0.00016 0.00000 -0.00234 -0.00231 2.09688 A15 2.11071 0.00000 0.00000 -0.00044 -0.00043 2.11028 A16 1.87611 -0.00006 0.00000 0.00468 0.00461 1.88072 A17 1.94706 -0.00016 0.00000 -0.01013 -0.01013 1.93694 A18 1.96530 0.00044 0.00000 0.00696 0.00690 1.97220 A19 1.83994 0.00003 0.00000 -0.00495 -0.00494 1.83500 A20 1.90271 0.00004 0.00000 0.00440 0.00438 1.90709 A21 1.92718 -0.00032 0.00000 -0.00121 -0.00117 1.92600 A22 1.34573 -0.00017 0.00000 0.00519 0.00515 1.35088 A23 1.96959 -0.00049 0.00000 -0.00404 -0.00412 1.96547 A24 1.87327 0.00058 0.00000 0.00564 0.00565 1.87893 A25 1.94165 -0.00037 0.00000 0.00006 0.00009 1.94174 A26 1.90766 -0.00024 0.00000 -0.00527 -0.00522 1.90244 A27 1.92520 0.00077 0.00000 0.00743 0.00744 1.93264 A28 1.84095 -0.00024 0.00000 -0.00406 -0.00406 1.83689 A29 1.32729 -0.00041 0.00000 0.00484 0.00481 1.33210 A30 1.76076 -0.00009 0.00000 -0.00884 -0.00884 1.75192 A31 0.96235 -0.00010 0.00000 0.01103 0.01101 0.97336 A32 2.52475 0.00090 0.00000 0.01232 0.01234 2.53708 A33 2.30000 -0.00014 0.00000 -0.00624 -0.00622 2.29378 A34 1.90997 -0.00082 0.00000 -0.00675 -0.00676 1.90321 A35 1.94001 0.00081 0.00000 0.00786 0.00776 1.94777 A36 2.03319 -0.00030 0.00000 -0.00311 -0.00312 2.03008 A37 1.88681 0.00012 0.00000 -0.00059 -0.00056 1.88625 A38 1.87846 0.00087 0.00000 0.01185 0.01186 1.89032 A39 1.89708 0.00002 0.00000 -0.00110 -0.00114 1.89594 A40 1.89909 0.00022 0.00000 -0.00197 -0.00199 1.89710 A41 1.86208 -0.00101 0.00000 -0.00535 -0.00534 1.85674 A42 0.88402 -0.00012 0.00000 -0.00097 -0.00096 0.88306 A43 1.87574 -0.00017 0.00000 0.00274 0.00272 1.87846 A44 1.53011 0.00001 0.00000 -0.00956 -0.00960 1.52052 A45 1.78900 -0.00009 0.00000 -0.00312 -0.00301 1.78599 A46 1.71200 -0.00005 0.00000 0.01164 0.01166 1.72366 A47 0.98343 0.00022 0.00000 -0.00814 -0.00819 0.97523 A48 2.57193 -0.00030 0.00000 -0.01269 -0.01274 2.55918 A49 2.29451 0.00027 0.00000 0.01280 0.01282 2.30733 A50 1.90333 0.00029 0.00000 0.00522 0.00522 1.90855 A51 1.95687 -0.00046 0.00000 -0.01354 -0.01365 1.94322 A52 1.86739 0.00100 0.00000 0.00177 0.00172 1.86910 A53 1.86469 0.00058 0.00000 0.00559 0.00555 1.87024 D1 2.93672 -0.00001 0.00000 0.01257 0.01259 2.94931 D2 -0.61971 0.00002 0.00000 0.00302 0.00303 -0.61668 D3 1.13577 -0.00007 0.00000 -0.00123 -0.00125 1.13453 D4 -0.01472 0.00013 0.00000 0.01457 0.01457 -0.00015 D5 2.71203 0.00016 0.00000 0.00502 0.00501 2.71705 D6 -1.81567 0.00006 0.00000 0.00077 0.00073 -1.81494 D7 -0.00345 0.00037 0.00000 0.00877 0.00872 0.00527 D8 -2.95640 0.00019 0.00000 0.01035 0.01029 -2.94611 D9 2.94934 0.00023 0.00000 0.00692 0.00689 2.95623 D10 -0.00361 0.00005 0.00000 0.00849 0.00847 0.00485 D11 -1.52381 -0.00035 0.00000 -0.00874 -0.00875 -1.53256 D12 2.75040 -0.00027 0.00000 -0.00014 -0.00012 2.75027 D13 0.57209 -0.00006 0.00000 0.00403 0.00406 0.57615 D14 1.22114 -0.00031 0.00000 -0.01737 -0.01738 1.20376 D15 -0.78784 -0.00023 0.00000 -0.00877 -0.00875 -0.79659 D16 -2.96614 -0.00002 0.00000 -0.00460 -0.00456 -2.97071 D17 2.98399 0.00024 0.00000 -0.00447 -0.00449 2.97950 D18 0.97501 0.00031 0.00000 0.00413 0.00414 0.97915 D19 -1.20330 0.00052 0.00000 0.00830 0.00833 -1.19497 D20 -2.52707 -0.00010 0.00000 -0.00254 -0.00256 -2.52963 D21 -1.02361 -0.00007 0.00000 0.01045 0.01048 -1.01313 D22 2.93835 -0.00032 0.00000 -0.00021 -0.00019 2.93816 D23 0.98100 0.00015 0.00000 0.01595 0.01602 0.99702 D24 1.62852 -0.00006 0.00000 -0.00515 -0.00519 1.62333 D25 3.13198 -0.00003 0.00000 0.00784 0.00785 3.13983 D26 0.81075 -0.00028 0.00000 -0.00282 -0.00282 0.80794 D27 -1.14660 0.00019 0.00000 0.01334 0.01339 -1.13321 D28 -0.40921 -0.00012 0.00000 -0.00480 -0.00482 -0.41403 D29 1.09425 -0.00009 0.00000 0.00819 0.00822 1.10247 D30 -1.22698 -0.00035 0.00000 -0.00247 -0.00245 -1.22943 D31 3.09886 0.00013 0.00000 0.01369 0.01376 3.11262 D32 -2.95249 -0.00011 0.00000 0.00149 0.00148 -2.95101 D33 -0.00084 0.00005 0.00000 -0.00031 -0.00032 -0.00116 D34 0.64018 -0.00028 0.00000 -0.02095 -0.02103 0.61914 D35 -2.69136 -0.00012 0.00000 -0.02275 -0.02283 -2.71419 D36 -0.62664 0.00024 0.00000 0.02677 0.02677 -0.59987 D37 1.47612 0.00003 0.00000 0.02154 0.02154 1.49766 D38 -2.80138 -0.00012 0.00000 0.01995 0.01997 -2.78141 D39 2.94657 0.00005 0.00000 0.00475 0.00472 2.95129 D40 -1.23386 -0.00017 0.00000 -0.00048 -0.00050 -1.23436 D41 0.77183 -0.00031 0.00000 -0.00207 -0.00207 0.76976 D42 -0.71685 -0.00002 0.00000 -0.00464 -0.00467 -0.72152 D43 -2.74799 0.00011 0.00000 -0.00223 -0.00228 -2.75027 D44 1.48260 0.00020 0.00000 -0.00402 -0.00407 1.47853 D45 0.03358 0.00007 0.00000 -0.01787 -0.01786 0.01572 D46 -2.04939 -0.00018 0.00000 -0.01880 -0.01881 -2.06820 D47 2.21729 -0.00019 0.00000 -0.01505 -0.01507 2.20222 D48 2.11406 0.00030 0.00000 -0.00470 -0.00468 2.10938 D49 0.03110 0.00006 0.00000 -0.00564 -0.00563 0.02546 D50 -1.98541 0.00005 0.00000 -0.00189 -0.00189 -1.98730 D51 -2.15557 0.00019 0.00000 -0.00881 -0.00877 -2.16434 D52 2.04464 -0.00006 0.00000 -0.00974 -0.00972 2.03492 D53 0.02814 -0.00007 0.00000 -0.00599 -0.00598 0.02216 D54 0.58875 0.00019 0.00000 0.00623 0.00626 0.59501 D55 -1.26126 0.00035 0.00000 0.01205 0.01211 -1.24915 D56 2.66326 0.00007 0.00000 0.00107 0.00107 2.66434 D57 1.29453 0.00036 0.00000 0.03100 0.03084 1.32537 D58 0.72559 -0.00062 0.00000 0.00112 0.00111 0.72671 D59 -1.47394 -0.00028 0.00000 0.00077 0.00083 -1.47311 D60 2.75124 -0.00025 0.00000 0.00551 0.00553 2.75677 D61 1.22271 -0.00008 0.00000 0.00553 0.00544 1.22816 D62 -2.72414 -0.00015 0.00000 -0.00002 -0.00005 -2.72418 D63 -1.37719 0.00039 0.00000 0.02076 0.02082 -1.35636 D64 -0.87324 -0.00023 0.00000 -0.01241 -0.01242 -0.88566 D65 0.02030 -0.00036 0.00000 -0.01026 -0.01026 0.01004 D66 0.92063 -0.00024 0.00000 -0.01674 -0.01683 0.90380 D67 -2.80033 -0.00018 0.00000 -0.01256 -0.01270 -2.81304 D68 -1.78956 -0.00006 0.00000 -0.02212 -0.02204 -1.81160 D69 -0.89601 -0.00019 0.00000 -0.01996 -0.01988 -0.91589 D70 0.00432 -0.00006 0.00000 -0.02644 -0.02645 -0.02213 D71 2.56654 0.00000 0.00000 -0.02227 -0.02232 2.54421 D72 1.94656 0.00003 0.00000 -0.01427 -0.01414 1.93242 D73 2.84010 -0.00010 0.00000 -0.01211 -0.01198 2.82813 D74 -2.54275 0.00002 0.00000 -0.01859 -0.01855 -2.56130 D75 0.01947 0.00008 0.00000 -0.01442 -0.01442 0.00505 D76 2.45327 -0.00026 0.00000 -0.00399 -0.00412 2.44915 D77 -0.12157 0.00006 0.00000 0.01169 0.01170 -0.10987 D78 -2.79879 0.00034 0.00000 0.02182 0.02191 -2.77687 D79 -2.17871 -0.00027 0.00000 -0.01371 -0.01370 -2.19241 D80 1.88251 0.00001 0.00000 -0.00869 -0.00868 1.87383 D81 -0.16269 0.00028 0.00000 -0.00296 -0.00293 -0.16563 D82 2.19558 -0.00020 0.00000 -0.00282 -0.00285 2.19273 D83 -1.86990 0.00015 0.00000 -0.00007 -0.00010 -1.87000 D84 0.17397 -0.00026 0.00000 -0.00523 -0.00529 0.16868 D85 -1.89364 -0.00005 0.00000 0.00714 0.00715 -1.88649 D86 -2.43320 -0.00010 0.00000 -0.00937 -0.00913 -2.44233 D87 0.09077 -0.00017 0.00000 0.01081 0.01085 0.10162 D88 2.77357 0.00008 0.00000 0.02227 0.02217 2.79574 Item Value Threshold Converged? Maximum Force 0.001783 0.000450 NO RMS Force 0.000397 0.000300 NO Maximum Displacement 0.046496 0.001800 NO RMS Displacement 0.010909 0.001200 NO Predicted change in Energy=-1.209477D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.612345 -1.348352 -1.641263 2 6 0 -2.224746 -1.337130 -1.658340 3 6 0 -3.516518 1.039848 -1.453513 4 6 0 -4.283178 -0.115096 -1.531621 5 1 0 -4.161111 -2.279241 -1.531748 6 1 0 -1.668330 -2.268174 -1.561273 7 1 0 -3.982846 1.988653 -1.190949 8 1 0 -5.350456 -0.090684 -1.332747 9 6 0 -1.486743 -0.207088 -2.333616 10 1 0 -1.363120 -0.475362 -3.404965 11 1 0 -0.458525 -0.114186 -1.938818 12 6 0 -2.225842 1.143326 -2.228879 13 1 0 -2.474765 1.499950 -3.251803 14 1 0 -1.563805 1.919870 -1.803329 15 6 0 -2.591228 0.638360 0.430386 16 6 0 -3.833547 -0.908737 1.606353 17 6 0 -1.935400 -0.594704 0.337577 18 1 0 -2.215983 1.644274 0.430448 19 1 0 -3.853252 -1.008869 2.698650 20 1 0 -4.693385 -1.323553 1.063946 21 1 0 -0.900539 -0.853765 0.225871 22 8 0 -2.621858 -1.548665 1.116067 23 8 0 -3.713137 0.501405 1.279549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387750 0.000000 3 C 2.397485 2.713052 0.000000 4 C 1.408176 2.397200 1.388439 0.000000 5 H 1.086136 2.157107 3.382007 2.167584 0.000000 6 H 2.152130 1.088973 3.790833 3.387337 2.492980 7 H 3.387574 3.790805 1.089327 2.152212 4.285188 8 H 2.167473 3.380785 2.157780 1.085923 2.498784 9 C 2.509985 1.509186 2.539570 2.910620 3.476932 10 H 2.988607 2.129728 3.277370 3.487972 3.819905 11 H 3.399748 2.166517 3.304336 3.846269 4.308401 12 C 2.911382 2.545227 1.509220 2.510464 3.993147 13 H 3.464210 3.263535 2.128565 2.972836 4.481588 14 H 3.860578 3.326547 2.170230 3.407331 4.944925 15 C 3.046545 2.898214 2.136920 2.698121 3.850571 16 C 3.284692 3.664694 3.641465 3.267861 3.439950 17 C 2.701099 2.149093 2.894770 3.039076 3.359439 18 H 3.898413 3.640313 2.367705 3.349387 4.798719 19 H 4.359832 4.662955 4.642315 4.344981 4.427741 20 H 2.913317 3.674943 3.648051 2.892336 2.816786 21 H 3.329369 2.353171 3.639979 3.882867 3.968947 22 O 2.936675 2.810654 3.755470 3.438802 3.148645 23 O 3.458743 3.771831 2.792526 2.933887 3.979455 6 7 8 9 10 6 H 0.000000 7 H 4.859495 0.000000 8 H 4.283893 2.492811 0.000000 9 C 2.208521 3.515323 3.992940 0.000000 10 H 2.589696 4.223293 4.510090 1.111325 0.000000 11 H 2.499167 4.171580 4.929388 1.105318 1.760206 12 C 3.520632 2.208832 3.476931 1.543002 2.178903 13 H 4.207967 2.600049 3.805587 2.175599 2.271800 14 H 4.196335 2.496297 4.313062 2.193420 2.888365 15 C 3.642305 2.527571 3.354621 3.094249 4.178342 16 C 4.070637 4.030144 3.407130 4.639306 5.603939 17 C 2.545085 3.633477 3.834922 2.736203 3.787924 18 H 4.424265 2.422670 3.992976 3.405786 4.464373 19 H 4.950422 4.912323 4.397369 5.618445 6.613585 20 H 4.115221 4.069414 2.774139 4.803382 5.637487 21 H 2.404982 4.425758 4.776332 2.704219 3.679693 22 O 2.931733 4.437030 3.945586 3.871515 4.814159 23 O 4.463415 2.896206 3.139343 4.302761 5.331165 11 12 13 14 15 11 H 0.000000 12 C 2.188351 0.000000 13 H 2.897342 1.111538 0.000000 14 H 2.318919 1.105625 1.761890 0.000000 15 C 3.275344 2.731334 3.783439 2.772606 0.000000 16 C 4.958863 4.637314 5.590147 4.977819 2.306462 17 C 2.755727 3.113166 4.190720 3.323348 1.399704 18 H 3.434278 2.706117 3.694153 2.343299 1.073625 19 H 5.816421 5.617914 6.603203 5.838398 3.074263 20 H 5.330404 4.797600 5.614279 5.341847 2.944413 21 H 2.329857 3.430831 4.484683 3.500090 2.264221 22 O 4.008748 4.311880 5.328600 4.655436 2.292200 23 O 4.618370 3.864347 4.802479 4.016940 1.413688 16 17 18 19 20 16 C 0.000000 17 C 2.304641 0.000000 18 H 3.243012 2.258401 0.000000 19 H 1.097054 3.069912 3.855458 0.000000 20 H 1.097998 2.943691 3.917504 1.864700 0.000000 21 H 3.242112 1.072627 2.830626 3.854505 3.912640 22 O 1.455362 1.409721 3.290846 2.076604 2.084375 23 O 1.452515 2.291094 2.066057 2.077115 2.082749 21 22 23 21 H 0.000000 22 O 2.058707 0.000000 23 O 3.295062 2.328176 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 -0.604729 -0.722726 1.444194 2 6 0 -1.001567 -1.360139 0.277115 3 6 0 -0.980647 1.352696 0.304351 4 6 0 -0.590549 0.685314 1.457689 5 1 0 -0.147634 -1.280472 2.256398 6 1 0 -0.857462 -2.433504 0.163167 7 1 0 -0.816402 2.425576 0.211697 8 1 0 -0.118631 1.218052 2.277879 9 6 0 -2.083983 -0.755414 -0.583308 10 1 0 -3.062062 -1.126455 -0.208164 11 1 0 -2.015044 -1.123905 -1.623110 12 6 0 -2.081569 0.787401 -0.559454 13 1 0 -3.050244 1.144505 -0.147554 14 1 0 -2.034443 1.194640 -1.586266 15 6 0 0.619849 0.702846 -0.953636 16 6 0 2.400518 0.000976 0.333360 17 6 0 0.625485 -0.696831 -0.960352 18 1 0 0.296187 1.415423 -1.688584 19 1 0 3.450965 0.000171 0.016994 20 1 0 2.218267 -0.003474 1.416119 21 1 0 0.295691 -1.415201 -1.685410 22 8 0 1.751759 -1.162836 -0.252075 23 8 0 1.751236 1.165324 -0.243290 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9538780 1.0811833 0.9939233 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.1299950010 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex2\exo\endo ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.003244 -0.001158 -0.001920 Ang= 0.45 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.611583600465E-02 A.U. after 15 cycles NFock= 14 Conv=0.79D-08 -V/T= 0.9998 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 -0.000149493 -0.000102626 0.000174405 2 6 -0.000600392 -0.000195509 -0.000482898 3 6 -0.000328087 0.000499127 0.000724816 4 6 -0.000067346 -0.000074929 -0.000285700 5 1 -0.000015578 0.000021021 0.000034844 6 1 -0.000005910 -0.000067658 0.000079046 7 1 -0.000154425 0.000063765 -0.000033309 8 1 -0.000003735 0.000038486 -0.000086731 9 6 0.001026393 0.000590267 0.000054937 10 1 -0.000306336 0.000017904 -0.000000822 11 1 0.000370746 0.000117149 0.000182743 12 6 0.000016888 -0.000761816 -0.000651588 13 1 -0.000113512 0.000198551 0.000028436 14 1 0.000064607 -0.000455496 0.000180584 15 6 0.000064320 -0.000933441 0.000909891 16 6 0.000805934 -0.000308740 -0.000599978 17 6 0.000167503 0.000443787 -0.000078947 18 1 -0.000444323 -0.000100011 -0.000266267 19 1 0.000220978 0.000289261 -0.000180235 20 1 -0.000013052 -0.000082630 0.000109256 21 1 0.000430079 0.000441187 0.000016579 22 8 -0.001403098 0.000166456 0.000420631 23 8 0.000437838 0.000195898 -0.000249694 ------------------------------------------------------------------- Cartesian Forces: Max 0.001403098 RMS 0.000400243 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001019379 RMS 0.000183437 Search for a saddle point. Step number 36 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 19 26 27 30 31 32 34 35 36 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.21532 -0.00120 0.00135 0.00280 0.00397 Eigenvalues --- 0.00980 0.01077 0.01194 0.01470 0.01552 Eigenvalues --- 0.01821 0.01927 0.02056 0.02149 0.02241 Eigenvalues --- 0.02427 0.02805 0.03000 0.03117 0.03548 Eigenvalues --- 0.03625 0.04052 0.04321 0.04576 0.04866 Eigenvalues --- 0.05431 0.05702 0.05886 0.06235 0.06839 Eigenvalues --- 0.07189 0.07659 0.08112 0.08726 0.09410 Eigenvalues --- 0.10046 0.10558 0.10835 0.13782 0.15849 Eigenvalues --- 0.18342 0.18968 0.20207 0.21431 0.22374 Eigenvalues --- 0.22864 0.23214 0.23716 0.24937 0.26231 Eigenvalues --- 0.26914 0.27652 0.27758 0.28112 0.28455 Eigenvalues --- 0.28785 0.31386 0.33877 0.40452 0.44810 Eigenvalues --- 0.49480 0.55348 0.67122 Eigenvectors required to have negative eigenvalues: R6 R18 R7 A29 D58 1 -0.53971 0.21722 0.21227 -0.19621 -0.17158 D38 R2 R1 A22 D36 1 -0.16946 -0.16399 0.14618 -0.14495 -0.14213 RFO step: Lambda0=6.623869748D-07 Lambda=-1.21280260D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06895306 RMS(Int)= 0.00400507 Iteration 2 RMS(Cart)= 0.00500505 RMS(Int)= 0.00133387 Iteration 3 RMS(Cart)= 0.00002022 RMS(Int)= 0.00133378 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00133378 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62247 0.00027 0.00000 -0.00084 -0.00120 2.62127 R2 2.66107 0.00015 0.00000 0.00236 0.00271 2.66378 R3 2.05250 -0.00001 0.00000 -0.00035 -0.00035 2.05215 R4 2.05786 0.00006 0.00000 -0.00039 -0.00039 2.05747 R5 2.85195 0.00035 0.00000 0.00802 0.01018 2.86213 R6 4.06120 0.00025 0.00000 0.02583 0.02428 4.08547 R7 2.62377 0.00012 0.00000 0.00019 0.00089 2.62466 R8 2.05853 0.00011 0.00000 0.00017 0.00017 2.05870 R9 2.85201 0.00056 0.00000 0.00805 0.00824 2.86025 R10 2.05210 -0.00001 0.00000 0.00084 0.00084 2.05293 R11 2.10010 -0.00004 0.00000 -0.00147 -0.00147 2.09863 R12 2.08875 0.00029 0.00000 0.00093 0.00293 2.09168 R13 2.91585 -0.00032 0.00000 -0.00526 -0.00396 2.91189 R14 5.20757 0.00013 0.00000 0.04871 0.04701 5.25458 R15 2.10050 0.00006 0.00000 0.00026 0.00026 2.10077 R16 2.08933 -0.00015 0.00000 -0.00069 0.00147 2.09079 R17 5.23947 -0.00021 0.00000 -0.07410 -0.07444 5.16502 R18 2.64506 -0.00062 0.00000 -0.00257 -0.00525 2.63981 R19 2.02886 -0.00025 0.00000 -0.00375 -0.00375 2.02511 R20 2.67148 -0.00079 0.00000 -0.00954 -0.00983 2.66166 R21 2.07313 -0.00021 0.00000 -0.00175 -0.00175 2.07138 R22 2.07492 -0.00001 0.00000 0.00080 0.00080 2.07571 R23 2.75024 -0.00102 0.00000 -0.01997 -0.01906 2.73118 R24 2.74486 -0.00027 0.00000 -0.00503 -0.00406 2.74080 R25 2.02697 0.00031 0.00000 0.00327 0.00327 2.03024 R26 2.66399 0.00035 0.00000 0.00369 0.00320 2.66719 A1 2.06032 0.00006 0.00000 0.00368 0.00268 2.06300 A2 2.10990 0.00002 0.00000 0.00139 0.00192 2.11181 A3 2.09678 -0.00007 0.00000 -0.00341 -0.00305 2.09372 A4 2.09773 -0.00001 0.00000 -0.00112 -0.00109 2.09664 A5 2.09499 0.00006 0.00000 -0.00383 -0.00328 2.09171 A6 1.69712 0.00014 0.00000 0.01833 0.01830 1.71542 A7 2.01552 -0.00004 0.00000 0.00234 0.00199 2.01750 A8 1.71508 -0.00004 0.00000 -0.00025 0.00079 1.71587 A9 1.66196 -0.00013 0.00000 -0.01254 -0.01419 1.64778 A10 2.09636 0.00008 0.00000 0.00379 0.00373 2.10010 A11 2.09480 -0.00034 0.00000 -0.00614 -0.00581 2.08899 A12 2.01552 0.00022 0.00000 0.00662 0.00631 2.02183 A13 2.05990 0.00000 0.00000 0.00267 0.00269 2.06259 A14 2.09688 0.00004 0.00000 -0.00102 -0.00111 2.09577 A15 2.11028 -0.00005 0.00000 -0.00333 -0.00340 2.10688 A16 1.88072 -0.00003 0.00000 -0.01010 -0.01014 1.87059 A17 1.93694 0.00011 0.00000 0.01075 0.01164 1.94857 A18 1.97220 -0.00024 0.00000 -0.01238 -0.01360 1.95860 A19 1.83500 0.00008 0.00000 0.01430 0.01398 1.84899 A20 1.90709 -0.00004 0.00000 -0.00123 -0.00067 1.90642 A21 1.92600 0.00013 0.00000 0.00016 0.00011 1.92611 A22 1.35088 -0.00002 0.00000 -0.02257 -0.02379 1.32709 A23 1.96547 0.00041 0.00000 0.01887 0.01752 1.98299 A24 1.87893 -0.00019 0.00000 0.00305 0.00276 1.88168 A25 1.94174 -0.00008 0.00000 -0.01011 -0.00993 1.93181 A26 1.90244 0.00011 0.00000 0.01213 0.01235 1.91479 A27 1.93264 -0.00032 0.00000 -0.01611 -0.01519 1.91745 A28 1.83689 0.00005 0.00000 -0.00853 -0.00853 1.82835 A29 1.33210 0.00013 0.00000 0.03273 0.03117 1.36327 A30 1.75192 -0.00005 0.00000 -0.08649 -0.08871 1.66321 A31 0.97336 0.00002 0.00000 0.06649 0.06906 1.04242 A32 2.53708 -0.00017 0.00000 0.08376 0.08569 2.62278 A33 2.29378 0.00008 0.00000 0.00583 0.00686 2.30064 A34 1.90321 0.00024 0.00000 0.00120 0.00215 1.90536 A35 1.94777 -0.00025 0.00000 -0.01835 -0.02061 1.92716 A36 2.03008 0.00010 0.00000 0.00066 0.00066 2.03074 A37 1.88625 -0.00009 0.00000 -0.00468 -0.00422 1.88203 A38 1.89032 -0.00031 0.00000 -0.00969 -0.00914 1.88119 A39 1.89594 0.00000 0.00000 0.01124 0.01077 1.90671 A40 1.89710 0.00009 0.00000 0.00245 0.00189 1.89899 A41 1.85674 0.00024 0.00000 -0.00012 -0.00020 1.85654 A42 0.88306 0.00014 0.00000 -0.00343 -0.00192 0.88114 A43 1.87846 -0.00002 0.00000 -0.00685 -0.01010 1.86835 A44 1.52052 0.00012 0.00000 0.00123 -0.00021 1.52030 A45 1.78599 0.00002 0.00000 -0.00940 -0.00411 1.78188 A46 1.72366 0.00005 0.00000 0.08194 0.08048 1.80414 A47 0.97523 -0.00010 0.00000 -0.07920 -0.07788 0.89735 A48 2.55918 0.00016 0.00000 -0.06187 -0.06024 2.49895 A49 2.30733 -0.00009 0.00000 -0.00435 -0.00252 2.30481 A50 1.90855 -0.00019 0.00000 -0.00725 -0.00796 1.90059 A51 1.94322 0.00024 0.00000 0.02039 0.01934 1.96256 A52 1.86910 -0.00016 0.00000 -0.00355 -0.00630 1.86280 A53 1.87024 -0.00014 0.00000 -0.00275 -0.00498 1.86526 D1 2.94931 0.00002 0.00000 0.00905 0.00865 2.95796 D2 -0.61668 0.00004 0.00000 0.00257 0.00278 -0.61390 D3 1.13453 -0.00001 0.00000 -0.00191 -0.00358 1.13094 D4 -0.00015 -0.00004 0.00000 -0.00032 -0.00034 -0.00049 D5 2.71705 -0.00002 0.00000 -0.00679 -0.00621 2.71083 D6 -1.81494 -0.00007 0.00000 -0.01128 -0.01257 -1.82751 D7 0.00527 -0.00019 0.00000 -0.03201 -0.03228 -0.02701 D8 -2.94611 -0.00013 0.00000 -0.02183 -0.02160 -2.96771 D9 2.95623 -0.00012 0.00000 -0.02218 -0.02283 2.93340 D10 0.00485 -0.00006 0.00000 -0.01199 -0.01215 -0.00730 D11 -1.53256 0.00012 0.00000 0.06635 0.06580 -1.46676 D12 2.75027 -0.00002 0.00000 0.04934 0.04875 2.79902 D13 0.57615 -0.00010 0.00000 0.05013 0.04993 0.62608 D14 1.20376 0.00014 0.00000 0.05945 0.05953 1.26330 D15 -0.79659 0.00000 0.00000 0.04243 0.04248 -0.75411 D16 -2.97071 -0.00008 0.00000 0.04323 0.04366 -2.92705 D17 2.97950 0.00002 0.00000 0.05327 0.05362 3.03312 D18 0.97915 -0.00012 0.00000 0.03625 0.03657 1.01572 D19 -1.19497 -0.00020 0.00000 0.03705 0.03775 -1.15722 D20 -2.52963 -0.00001 0.00000 -0.00311 -0.00276 -2.53239 D21 -1.01313 0.00012 0.00000 0.11154 0.11216 -0.90097 D22 2.93816 0.00018 0.00000 0.11734 0.11723 3.05539 D23 0.99702 -0.00010 0.00000 0.09648 0.09760 1.09462 D24 1.62333 -0.00002 0.00000 -0.00648 -0.00654 1.61679 D25 3.13983 0.00011 0.00000 0.10816 0.10838 -3.03497 D26 0.80794 0.00017 0.00000 0.11396 0.11345 0.92138 D27 -1.13321 -0.00011 0.00000 0.09311 0.09382 -1.03938 D28 -0.41403 0.00005 0.00000 -0.00622 -0.00579 -0.41982 D29 1.10247 0.00018 0.00000 0.10843 0.10913 1.21160 D30 -1.22943 0.00024 0.00000 0.11423 0.11420 -1.11523 D31 3.11262 -0.00003 0.00000 0.09337 0.09457 -3.07600 D32 -2.95101 0.00001 0.00000 0.01039 0.01091 -2.94011 D33 -0.00116 -0.00004 0.00000 0.00039 0.00043 -0.00074 D34 0.61914 0.00007 0.00000 -0.00254 -0.00201 0.61713 D35 -2.71419 0.00001 0.00000 -0.01254 -0.01250 -2.72668 D36 -0.59987 -0.00015 0.00000 0.05516 0.05550 -0.54437 D37 1.49766 0.00010 0.00000 0.08379 0.08395 1.58161 D38 -2.78141 0.00001 0.00000 0.06997 0.07011 -2.71129 D39 2.95129 -0.00008 0.00000 0.04328 0.04358 2.99487 D40 -1.23436 0.00018 0.00000 0.07192 0.07203 -1.16233 D41 0.76976 0.00009 0.00000 0.05809 0.05819 0.82795 D42 -0.72152 0.00002 0.00000 -0.02425 -0.02471 -0.74623 D43 -2.75027 -0.00004 0.00000 -0.02564 -0.02655 -2.77682 D44 1.47853 -0.00011 0.00000 -0.03229 -0.03375 1.44478 D45 0.01572 0.00017 0.00000 -0.07156 -0.07168 -0.05595 D46 -2.06820 0.00008 0.00000 -0.09542 -0.09522 -2.16342 D47 2.20222 0.00013 0.00000 -0.08315 -0.08350 2.11873 D48 2.10938 -0.00005 0.00000 -0.09321 -0.09348 2.01590 D49 0.02546 -0.00014 0.00000 -0.11707 -0.11703 -0.09157 D50 -1.98730 -0.00009 0.00000 -0.10480 -0.10531 -2.09261 D51 -2.16434 0.00010 0.00000 -0.07660 -0.07693 -2.24127 D52 2.03492 0.00001 0.00000 -0.10046 -0.10047 1.93444 D53 0.02216 0.00006 0.00000 -0.08819 -0.08875 -0.06660 D54 0.59501 -0.00008 0.00000 0.01537 0.01517 0.61018 D55 -1.24915 -0.00001 0.00000 0.09038 0.09268 -1.15647 D56 2.66434 0.00010 0.00000 0.12503 0.12846 2.79280 D57 1.32537 -0.00006 0.00000 0.15313 0.15003 1.47540 D58 0.72671 0.00021 0.00000 -0.02714 -0.02638 0.70033 D59 -1.47311 -0.00003 0.00000 -0.03208 -0.03052 -1.50363 D60 2.75677 -0.00003 0.00000 -0.03341 -0.03273 2.72404 D61 1.22816 0.00017 0.00000 0.10544 0.10386 1.33201 D62 -2.72418 0.00030 0.00000 0.15278 0.14941 -2.57477 D63 -1.35636 0.00000 0.00000 0.14015 0.14322 -1.21314 D64 -0.88566 -0.00004 0.00000 -0.11198 -0.10950 -0.99516 D65 0.01004 0.00012 0.00000 -0.09195 -0.09195 -0.08190 D66 0.90380 0.00006 0.00000 -0.11935 -0.12113 0.78267 D67 -2.81304 0.00004 0.00000 -0.09430 -0.09623 -2.90926 D68 -1.81160 0.00001 0.00000 -0.11913 -0.11532 -1.92692 D69 -0.91589 0.00017 0.00000 -0.09910 -0.09777 -1.01366 D70 -0.02213 0.00012 0.00000 -0.12650 -0.12696 -0.14909 D71 2.54421 0.00010 0.00000 -0.10145 -0.10205 2.44216 D72 1.93242 -0.00006 0.00000 -0.09015 -0.08530 1.84712 D73 2.82813 0.00010 0.00000 -0.07012 -0.06776 2.76037 D74 -2.56130 0.00004 0.00000 -0.09751 -0.09694 -2.65824 D75 0.00505 0.00002 0.00000 -0.07247 -0.07204 -0.06699 D76 2.44915 0.00012 0.00000 -0.02964 -0.03254 2.41660 D77 -0.10987 0.00000 0.00000 0.01778 0.01858 -0.09129 D78 -2.77687 -0.00014 0.00000 0.03306 0.03338 -2.74350 D79 -2.19241 0.00028 0.00000 -0.07136 -0.07097 -2.26339 D80 1.87383 0.00022 0.00000 -0.07651 -0.07613 1.79770 D81 -0.16563 -0.00001 0.00000 -0.08493 -0.08368 -0.24930 D82 2.19273 -0.00010 0.00000 0.03178 0.03154 2.22427 D83 -1.87000 -0.00013 0.00000 0.02771 0.02747 -1.84253 D84 0.16868 0.00003 0.00000 0.04200 0.04093 0.20961 D85 -1.88649 0.00009 0.00000 0.11275 0.11279 -1.77370 D86 -2.44233 0.00000 0.00000 0.02023 0.02438 -2.41795 D87 0.10162 -0.00001 0.00000 0.09762 0.09640 0.19802 D88 2.79574 -0.00010 0.00000 0.11044 0.11027 2.90601 Item Value Threshold Converged? Maximum Force 0.001019 0.000450 NO RMS Force 0.000183 0.000300 YES Maximum Displacement 0.283519 0.001800 NO RMS Displacement 0.069308 0.001200 NO Predicted change in Energy=-4.692106D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.646651 -1.323221 -1.609408 2 6 0 -2.259789 -1.344243 -1.625720 3 6 0 -3.506281 1.069941 -1.474649 4 6 0 -4.293235 -0.072144 -1.548265 5 1 0 -4.218263 -2.236388 -1.472751 6 1 0 -1.725966 -2.284808 -1.500100 7 1 0 -3.956105 2.033628 -1.238435 8 1 0 -5.363860 -0.020640 -1.371351 9 6 0 -1.497759 -0.250362 -2.344513 10 1 0 -1.447031 -0.536004 -3.416497 11 1 0 -0.448822 -0.187294 -1.996784 12 6 0 -2.188200 1.121279 -2.216912 13 1 0 -2.383734 1.538161 -3.228744 14 1 0 -1.500077 1.845745 -1.741773 15 6 0 -2.655243 0.657467 0.431711 16 6 0 -3.787021 -0.975570 1.582988 17 6 0 -1.912533 -0.522366 0.343521 18 1 0 -2.359400 1.686665 0.472248 19 1 0 -3.856828 -1.063364 2.673363 20 1 0 -4.577089 -1.470759 1.002380 21 1 0 -0.867037 -0.703733 0.175323 22 8 0 -2.500966 -1.496385 1.178462 23 8 0 -3.778769 0.436474 1.251887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387118 0.000000 3 C 2.401060 2.721185 0.000000 4 C 1.409610 2.399820 1.388912 0.000000 5 H 1.085951 2.157532 3.382120 2.166858 0.000000 6 H 2.150727 1.088765 3.797961 3.389552 2.492917 7 H 3.391433 3.799670 1.089418 2.154978 4.284469 8 H 2.168455 3.384064 2.156535 1.086366 2.496440 9 C 2.511801 1.514572 2.556174 2.912123 3.479284 10 H 2.953576 2.126195 3.254280 3.436034 3.788031 11 H 3.415626 2.180784 3.346837 3.872201 4.322278 12 C 2.910622 2.536421 1.513581 2.510482 3.993603 13 H 3.522032 3.300500 2.134523 3.010529 4.549311 14 H 3.829837 3.281258 2.167506 3.393741 4.911693 15 C 3.012006 2.897628 2.128053 2.671264 3.800579 16 C 3.214337 3.572697 3.689455 3.298057 3.333643 17 C 2.731752 2.161939 2.895033 3.073971 3.398987 18 H 3.879396 3.687518 2.342240 3.303876 4.756967 19 H 4.295792 4.594730 4.677593 4.358338 4.323989 20 H 2.776494 3.506108 3.706408 2.922753 2.615571 21 H 3.360846 2.365114 3.582448 3.886964 4.036817 22 O 3.019073 2.818643 3.825661 3.560299 3.244325 23 O 3.361695 3.709296 2.812389 2.892096 3.842004 6 7 8 9 10 6 H 0.000000 7 H 4.867327 0.000000 8 H 4.286876 2.493885 0.000000 9 C 2.214517 3.533197 3.993314 0.000000 10 H 2.609348 4.200287 4.448570 1.110546 0.000000 11 H 2.505466 4.220027 4.957474 1.106871 1.770199 12 C 3.511255 2.217044 3.479048 1.540905 2.175988 13 H 4.246876 2.584408 3.841994 2.183032 2.283599 14 H 4.143779 2.514105 4.306905 2.181047 2.912086 15 C 3.640388 2.524965 3.323773 3.141870 4.206287 16 C 3.932872 4.128474 3.482303 4.603468 5.537474 17 C 2.557332 3.634815 3.886410 2.733414 3.788748 18 H 4.479284 2.365647 3.916698 3.525428 4.571106 19 H 4.842550 4.990329 4.440510 5.604040 6.570511 20 H 3.879946 4.205663 2.890753 4.708857 5.495225 21 H 2.458576 4.362820 4.804189 2.636841 3.642210 22 O 2.897745 4.518829 4.107984 3.869154 4.811107 23 O 4.380959 2.963791 3.098846 4.313798 5.308156 11 12 13 14 15 11 H 0.000000 12 C 2.187752 0.000000 13 H 2.870332 1.111678 0.000000 14 H 2.302915 1.106400 1.756855 0.000000 15 C 3.388142 2.729186 3.774688 2.733212 0.000000 16 C 4.957794 4.625175 5.607212 4.923817 2.296338 17 C 2.780602 3.055058 4.150768 3.182220 1.396926 18 H 3.641174 2.753280 3.704049 2.380259 1.071641 19 H 5.847416 5.609971 6.616101 5.788836 3.070841 20 H 5.261640 4.773813 5.636205 5.291274 2.923782 21 H 2.271489 3.286172 4.349038 3.252051 2.261920 22 O 4.000900 4.298669 5.352165 4.549658 2.284845 23 O 4.693772 3.877040 4.820362 4.017523 1.408488 16 17 18 19 20 16 C 0.000000 17 C 2.292462 0.000000 18 H 3.218593 2.257449 0.000000 19 H 1.096128 3.082390 3.827513 0.000000 20 H 1.098420 2.904033 3.894677 1.864653 0.000000 21 H 3.252956 1.074358 2.833605 3.912593 3.877736 22 O 1.445278 1.411415 3.263524 2.064122 2.083734 23 O 1.450367 2.286338 2.045831 2.067897 2.082572 21 22 23 21 H 0.000000 22 O 2.074682 0.000000 23 O 3.307150 2.318214 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 -0.570997 -0.546937 1.513212 2 6 0 -0.940540 -1.329457 0.429147 3 6 0 -1.037892 1.375950 0.153211 4 6 0 -0.637357 0.854468 1.376609 5 1 0 -0.082376 -0.984977 2.378463 6 1 0 -0.742154 -2.399980 0.434988 7 1 0 -0.924213 2.439167 -0.055303 8 1 0 -0.206246 1.496887 2.139257 9 6 0 -2.066240 -0.877573 -0.477787 10 1 0 -3.017829 -1.201814 -0.005920 11 1 0 -2.026573 -1.384039 -1.461190 12 6 0 -2.086996 0.652018 -0.663018 13 1 0 -3.081897 1.051760 -0.369410 14 1 0 -1.988357 0.902069 -1.736269 15 6 0 0.624800 0.667467 -0.970228 16 6 0 2.377136 -0.006102 0.352192 17 6 0 0.624334 -0.729048 -0.936378 18 1 0 0.346702 1.363730 -1.735926 19 1 0 3.437803 0.018679 0.076748 20 1 0 2.152674 -0.014803 1.427398 21 1 0 0.238119 -1.465288 -1.616843 22 8 0 1.786069 -1.170436 -0.267318 23 8 0 1.736039 1.147172 -0.249901 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9504075 1.0825413 0.9965349 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.3051244900 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex2\exo\endo ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998974 0.044454 0.001321 -0.008532 Ang= 5.19 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.525327252069E-02 A.U. after 17 cycles NFock= 16 Conv=0.27D-08 -V/T= 0.9999 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 0.000697936 0.000823574 -0.000466743 2 6 0.001457715 0.000880674 -0.002071392 3 6 0.001160206 -0.003786262 -0.002006206 4 6 0.000019985 0.000675057 0.000432576 5 1 0.000109444 -0.000076002 -0.000119091 6 1 0.000302323 0.000308855 0.000539910 7 1 0.000292432 -0.000265610 -0.000890956 8 1 0.000037942 -0.000170307 -0.000081642 9 6 -0.003708836 -0.001872259 0.001614663 10 1 0.000782736 0.000037766 -0.000326903 11 1 -0.001136323 -0.000770134 -0.000388916 12 6 -0.000168488 0.003920817 0.001158376 13 1 -0.000368718 -0.001109541 0.000166523 14 1 -0.000046370 0.000490301 0.000274342 15 6 0.002263162 0.003926004 0.000805225 16 6 -0.003783837 -0.001003934 0.003939740 17 6 0.001717186 -0.000719095 -0.000356897 18 1 0.001360421 0.001614137 -0.001667510 19 1 -0.000308133 -0.000567860 0.000916135 20 1 -0.000280357 0.000004008 0.000177928 21 1 -0.001095955 -0.000436233 0.001827214 22 8 0.003237863 -0.003303339 -0.004316597 23 8 -0.002542334 0.001399381 0.000840224 ------------------------------------------------------------------- Cartesian Forces: Max 0.004316597 RMS 0.001657727 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004889011 RMS 0.000906128 Search for a saddle point. Step number 37 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 20 33 34 36 37 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.21739 0.00033 0.00101 0.00408 0.00439 Eigenvalues --- 0.01008 0.01112 0.01201 0.01471 0.01545 Eigenvalues --- 0.01814 0.01931 0.02064 0.02156 0.02260 Eigenvalues --- 0.02428 0.02829 0.03003 0.03114 0.03588 Eigenvalues --- 0.03693 0.04089 0.04317 0.04596 0.04843 Eigenvalues --- 0.05437 0.05713 0.06017 0.06242 0.06866 Eigenvalues --- 0.07204 0.07644 0.08119 0.08720 0.09332 Eigenvalues --- 0.10050 0.10568 0.10833 0.13849 0.15808 Eigenvalues --- 0.18201 0.18955 0.20199 0.21382 0.22346 Eigenvalues --- 0.22866 0.23278 0.23764 0.24898 0.26244 Eigenvalues --- 0.26914 0.27651 0.27754 0.28117 0.28460 Eigenvalues --- 0.28789 0.31513 0.34020 0.40456 0.44862 Eigenvalues --- 0.49480 0.55358 0.67157 Eigenvectors required to have negative eigenvalues: R6 R18 R7 A29 D38 1 -0.54718 0.21515 0.20602 -0.19761 -0.16874 R2 D58 R1 A22 D36 1 -0.16836 -0.16160 0.14737 -0.14568 -0.14363 RFO step: Lambda0=2.508920688D-05 Lambda=-1.47796783D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03813886 RMS(Int)= 0.00135101 Iteration 2 RMS(Cart)= 0.00172670 RMS(Int)= 0.00038110 Iteration 3 RMS(Cart)= 0.00000295 RMS(Int)= 0.00038109 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00038109 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62127 -0.00103 0.00000 0.00241 0.00227 2.62355 R2 2.66378 -0.00119 0.00000 -0.00287 -0.00294 2.66084 R3 2.05215 -0.00001 0.00000 -0.00008 -0.00008 2.05207 R4 2.05747 -0.00006 0.00000 0.00069 0.00069 2.05816 R5 2.86213 -0.00185 0.00000 -0.00950 -0.00872 2.85341 R6 4.08547 0.00191 0.00000 -0.02965 -0.02998 4.05549 R7 2.62466 -0.00137 0.00000 -0.00109 -0.00102 2.62364 R8 2.05870 -0.00055 0.00000 -0.00017 -0.00017 2.05853 R9 2.86025 -0.00213 0.00000 -0.00572 -0.00570 2.85456 R10 2.05293 -0.00006 0.00000 -0.00050 -0.00050 2.05243 R11 2.09863 0.00034 0.00000 0.00175 0.00175 2.10038 R12 2.09168 -0.00093 0.00000 -0.00268 -0.00235 2.08933 R13 2.91189 0.00079 0.00000 0.00269 0.00306 2.91495 R14 5.25458 -0.00107 0.00000 0.00910 0.00855 5.26313 R15 2.10077 -0.00050 0.00000 -0.00121 -0.00121 2.09956 R16 2.09079 0.00136 0.00000 -0.00209 -0.00146 2.08933 R17 5.16502 0.00029 0.00000 -0.00574 -0.00574 5.15928 R18 2.63981 0.00275 0.00000 0.00559 0.00495 2.64476 R19 2.02511 0.00186 0.00000 0.00324 0.00324 2.02835 R20 2.66166 0.00428 0.00000 0.00678 0.00680 2.66845 R21 2.07138 0.00098 0.00000 0.00162 0.00162 2.07300 R22 2.07571 0.00011 0.00000 -0.00100 -0.00100 2.07472 R23 2.73118 0.00489 0.00000 0.01296 0.01316 2.74434 R24 2.74080 0.00355 0.00000 0.00596 0.00634 2.74714 R25 2.03024 -0.00128 0.00000 -0.00239 -0.00239 2.02785 R26 2.66719 0.00076 0.00000 0.00034 0.00010 2.66728 A1 2.06300 0.00029 0.00000 -0.00287 -0.00303 2.05998 A2 2.11181 -0.00031 0.00000 -0.00120 -0.00111 2.11070 A3 2.09372 0.00005 0.00000 0.00322 0.00325 2.09697 A4 2.09664 -0.00005 0.00000 0.00048 0.00036 2.09700 A5 2.09171 -0.00038 0.00000 -0.00221 -0.00204 2.08967 A6 1.71542 0.00082 0.00000 -0.00715 -0.00720 1.70822 A7 2.01750 0.00033 0.00000 0.00146 0.00148 2.01898 A8 1.71587 -0.00066 0.00000 -0.00739 -0.00708 1.70879 A9 1.64778 0.00004 0.00000 0.01569 0.01525 1.66303 A10 2.10010 -0.00041 0.00000 -0.00403 -0.00412 2.09597 A11 2.08899 0.00165 0.00000 0.00903 0.00923 2.09822 A12 2.02183 -0.00127 0.00000 -0.00725 -0.00738 2.01446 A13 2.06259 -0.00060 0.00000 -0.00169 -0.00166 2.06093 A14 2.09577 0.00011 0.00000 0.00101 0.00097 2.09674 A15 2.10688 0.00051 0.00000 0.00227 0.00222 2.10910 A16 1.87059 0.00021 0.00000 0.00566 0.00562 1.87621 A17 1.94857 -0.00053 0.00000 -0.00843 -0.00800 1.94057 A18 1.95860 0.00070 0.00000 0.00887 0.00860 1.96721 A19 1.84899 -0.00050 0.00000 -0.00895 -0.00903 1.83995 A20 1.90642 -0.00013 0.00000 -0.00158 -0.00138 1.90504 A21 1.92611 0.00019 0.00000 0.00351 0.00322 1.92933 A22 1.32709 0.00081 0.00000 -0.00149 -0.00180 1.32529 A23 1.98299 -0.00161 0.00000 -0.01250 -0.01260 1.97038 A24 1.88168 -0.00005 0.00000 -0.00028 -0.00056 1.88112 A25 1.93181 0.00133 0.00000 0.00481 0.00470 1.93651 A26 1.91479 -0.00007 0.00000 -0.00846 -0.00841 1.90638 A27 1.91745 0.00028 0.00000 0.00819 0.00841 1.92586 A28 1.82835 0.00026 0.00000 0.00967 0.00972 1.83807 A29 1.36327 0.00085 0.00000 0.00184 0.00141 1.36468 A30 1.66321 -0.00004 0.00000 0.04092 0.04039 1.70360 A31 1.04242 -0.00003 0.00000 -0.04761 -0.04727 0.99515 A32 2.62278 0.00048 0.00000 -0.03820 -0.03759 2.58519 A33 2.30064 -0.00008 0.00000 -0.00085 -0.00065 2.29999 A34 1.90536 -0.00066 0.00000 -0.00133 -0.00130 1.90405 A35 1.92716 0.00074 0.00000 0.01760 0.01695 1.94412 A36 2.03074 -0.00039 0.00000 0.00024 0.00024 2.03098 A37 1.88203 0.00054 0.00000 0.00341 0.00359 1.88562 A38 1.88119 0.00110 0.00000 0.00541 0.00564 1.88683 A39 1.90671 0.00017 0.00000 -0.00714 -0.00713 1.89958 A40 1.89899 -0.00020 0.00000 -0.00289 -0.00293 1.89606 A41 1.85654 -0.00131 0.00000 0.00128 0.00079 1.85734 A42 0.88114 -0.00067 0.00000 -0.00556 -0.00515 0.87599 A43 1.86835 0.00040 0.00000 0.01630 0.01528 1.88363 A44 1.52030 -0.00046 0.00000 0.01258 0.01238 1.53268 A45 1.78188 -0.00022 0.00000 -0.01208 -0.01052 1.77136 A46 1.80414 -0.00006 0.00000 -0.03384 -0.03391 1.77023 A47 0.89735 0.00023 0.00000 0.05075 0.05085 0.94820 A48 2.49895 -0.00080 0.00000 0.01661 0.01673 2.51567 A49 2.30481 -0.00017 0.00000 -0.00724 -0.00695 2.29786 A50 1.90059 0.00077 0.00000 0.00684 0.00633 1.90692 A51 1.96256 -0.00053 0.00000 -0.01100 -0.01102 1.95154 A52 1.86280 0.00090 0.00000 0.00766 0.00610 1.86890 A53 1.86526 0.00055 0.00000 0.00627 0.00529 1.87055 D1 2.95796 0.00022 0.00000 -0.00773 -0.00793 2.95004 D2 -0.61390 0.00004 0.00000 -0.00809 -0.00809 -0.62199 D3 1.13094 0.00049 0.00000 0.00552 0.00500 1.13594 D4 -0.00049 0.00005 0.00000 -0.00280 -0.00285 -0.00334 D5 2.71083 -0.00013 0.00000 -0.00316 -0.00302 2.70782 D6 -1.82751 0.00032 0.00000 0.01045 0.01007 -1.81744 D7 -0.02701 0.00019 0.00000 0.01496 0.01489 -0.01212 D8 -2.96771 0.00001 0.00000 0.00591 0.00599 -2.96172 D9 2.93340 0.00032 0.00000 0.00961 0.00939 2.94279 D10 -0.00730 0.00015 0.00000 0.00057 0.00049 -0.00681 D11 -1.46676 0.00015 0.00000 -0.00880 -0.00896 -1.47572 D12 2.79902 0.00092 0.00000 0.00310 0.00284 2.80186 D13 0.62608 0.00054 0.00000 -0.00182 -0.00179 0.62429 D14 1.26330 -0.00009 0.00000 -0.00933 -0.00934 1.25396 D15 -0.75411 0.00067 0.00000 0.00258 0.00246 -0.75165 D16 -2.92705 0.00030 0.00000 -0.00235 -0.00217 -2.92921 D17 3.03312 -0.00075 0.00000 -0.00945 -0.00930 3.02382 D18 1.01572 0.00001 0.00000 0.00245 0.00250 1.01821 D19 -1.15722 -0.00036 0.00000 -0.00248 -0.00213 -1.15936 D20 -2.53239 0.00000 0.00000 -0.00272 -0.00266 -2.53505 D21 -0.90097 -0.00059 0.00000 -0.06204 -0.06181 -0.96278 D22 3.05539 -0.00033 0.00000 -0.06259 -0.06280 2.99259 D23 1.09462 0.00032 0.00000 -0.05359 -0.05371 1.04092 D24 1.61679 0.00000 0.00000 0.00062 0.00064 1.61743 D25 -3.03497 -0.00058 0.00000 -0.05870 -0.05851 -3.09348 D26 0.92138 -0.00032 0.00000 -0.05925 -0.05949 0.86189 D27 -1.03938 0.00033 0.00000 -0.05024 -0.05040 -1.08979 D28 -0.41982 -0.00024 0.00000 -0.00287 -0.00278 -0.42260 D29 1.21160 -0.00082 0.00000 -0.06219 -0.06193 1.14967 D30 -1.11523 -0.00056 0.00000 -0.06274 -0.06291 -1.17814 D31 -3.07600 0.00009 0.00000 -0.05373 -0.05382 -3.12982 D32 -2.94011 -0.00021 0.00000 -0.01108 -0.01097 -2.95107 D33 -0.00074 -0.00008 0.00000 -0.00214 -0.00216 -0.00290 D34 0.61713 0.00017 0.00000 -0.00325 -0.00308 0.61405 D35 -2.72668 0.00030 0.00000 0.00570 0.00573 -2.72095 D36 -0.54437 0.00050 0.00000 -0.00749 -0.00751 -0.55188 D37 1.58161 -0.00066 0.00000 -0.02654 -0.02653 1.55508 D38 -2.71129 0.00030 0.00000 -0.01270 -0.01280 -2.72409 D39 2.99487 0.00071 0.00000 -0.00052 -0.00048 2.99439 D40 -1.16233 -0.00046 0.00000 -0.01957 -0.01951 -1.18184 D41 0.82795 0.00051 0.00000 -0.00573 -0.00578 0.82217 D42 -0.74623 -0.00044 0.00000 0.00768 0.00761 -0.73862 D43 -2.77682 -0.00012 0.00000 0.01050 0.01019 -2.76663 D44 1.44478 0.00022 0.00000 0.01567 0.01532 1.46010 D45 -0.05595 -0.00112 0.00000 0.00766 0.00764 -0.04832 D46 -2.16342 0.00009 0.00000 0.02258 0.02261 -2.14081 D47 2.11873 -0.00034 0.00000 0.01113 0.01099 2.12971 D48 2.01590 -0.00051 0.00000 0.01919 0.01915 2.03505 D49 -0.09157 0.00070 0.00000 0.03411 0.03412 -0.05744 D50 -2.09261 0.00027 0.00000 0.02266 0.02250 -2.07011 D51 -2.24127 -0.00108 0.00000 0.00945 0.00926 -2.23201 D52 1.93444 0.00012 0.00000 0.02437 0.02423 1.95868 D53 -0.06660 -0.00031 0.00000 0.01292 0.01261 -0.05399 D54 0.61018 0.00009 0.00000 0.00248 0.00240 0.61258 D55 -1.15647 -0.00043 0.00000 -0.04511 -0.04440 -1.20087 D56 2.79280 -0.00016 0.00000 -0.04297 -0.04229 2.75051 D57 1.47540 -0.00039 0.00000 -0.08163 -0.08188 1.39352 D58 0.70033 -0.00039 0.00000 0.00769 0.00822 0.70855 D59 -1.50363 0.00052 0.00000 0.01434 0.01492 -1.48871 D60 2.72404 0.00032 0.00000 0.01495 0.01523 2.73927 D61 1.33201 -0.00111 0.00000 -0.05268 -0.05299 1.27902 D62 -2.57477 -0.00116 0.00000 -0.06171 -0.06249 -2.63727 D63 -1.21314 -0.00004 0.00000 -0.07647 -0.07534 -1.28848 D64 -0.99516 0.00093 0.00000 0.05360 0.05434 -0.94081 D65 -0.08190 0.00024 0.00000 0.04192 0.04171 -0.04019 D66 0.78267 0.00058 0.00000 0.08413 0.08366 0.86633 D67 -2.90926 0.00065 0.00000 0.05670 0.05625 -2.85301 D68 -1.92692 0.00098 0.00000 0.07937 0.08040 -1.84652 D69 -1.01366 0.00028 0.00000 0.06769 0.06777 -0.94590 D70 -0.14909 0.00063 0.00000 0.10990 0.10972 -0.03937 D71 2.44216 0.00069 0.00000 0.08247 0.08231 2.52447 D72 1.84712 0.00077 0.00000 0.04392 0.04528 1.89240 D73 2.76037 0.00008 0.00000 0.03223 0.03265 2.79302 D74 -2.65824 0.00043 0.00000 0.07445 0.07460 -2.58364 D75 -0.06699 0.00049 0.00000 0.04701 0.04719 -0.01980 D76 2.41660 -0.00103 0.00000 0.03025 0.02927 2.44587 D77 -0.09129 -0.00004 0.00000 0.00138 0.00162 -0.08967 D78 -2.74350 -0.00001 0.00000 -0.02050 -0.02051 -2.76401 D79 -2.26339 0.00007 0.00000 0.06802 0.06818 -2.19521 D80 1.79770 0.00008 0.00000 0.07017 0.07021 1.86792 D81 -0.24930 0.00094 0.00000 0.07652 0.07683 -0.17247 D82 2.22427 -0.00025 0.00000 -0.04138 -0.04148 2.18279 D83 -1.84253 -0.00013 0.00000 -0.03937 -0.03934 -1.88187 D84 0.20961 -0.00074 0.00000 -0.04853 -0.04875 0.16086 D85 -1.77370 -0.00141 0.00000 -0.09171 -0.09152 -1.86521 D86 -2.41795 -0.00065 0.00000 -0.03250 -0.03181 -2.44976 D87 0.19802 -0.00077 0.00000 -0.07641 -0.07688 0.12114 D88 2.90601 -0.00069 0.00000 -0.09803 -0.09834 2.80767 Item Value Threshold Converged? Maximum Force 0.004889 0.000450 NO RMS Force 0.000906 0.000300 NO Maximum Displacement 0.149647 0.001800 NO RMS Displacement 0.037793 0.001200 NO Predicted change in Energy=-8.571110D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.626276 -1.338811 -1.630037 2 6 0 -2.237997 -1.338240 -1.640774 3 6 0 -3.513613 1.051366 -1.471691 4 6 0 -4.287834 -0.098427 -1.549998 5 1 0 -4.183180 -2.262876 -1.506921 6 1 0 -1.689652 -2.271705 -1.521766 7 1 0 -3.977792 2.007007 -1.231016 8 1 0 -5.358488 -0.062043 -1.371136 9 6 0 -1.495079 -0.228170 -2.344899 10 1 0 -1.424929 -0.502304 -3.419746 11 1 0 -0.450142 -0.159051 -1.990303 12 6 0 -2.201866 1.136820 -2.215886 13 1 0 -2.412950 1.536909 -3.230664 14 1 0 -1.527595 1.875817 -1.745085 15 6 0 -2.623289 0.650743 0.434939 16 6 0 -3.811948 -0.941444 1.606099 17 6 0 -1.929039 -0.560385 0.335364 18 1 0 -2.285958 1.669662 0.445305 19 1 0 -3.829588 -1.032386 2.699167 20 1 0 -4.655002 -1.391569 1.065713 21 1 0 -0.885034 -0.776067 0.212630 22 8 0 -2.576533 -1.534467 1.125397 23 8 0 -3.746874 0.471700 1.271289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388321 0.000000 3 C 2.398064 2.714038 0.000000 4 C 1.408054 2.397333 1.388371 0.000000 5 H 1.085908 2.157917 3.381385 2.167406 0.000000 6 H 2.152331 1.089130 3.791061 3.387401 2.493588 7 H 3.387813 3.792818 1.089329 2.151913 4.283715 8 H 2.167423 3.382137 2.157163 1.086101 2.498691 9 C 2.507299 1.509958 2.544442 2.906575 3.473920 10 H 2.957825 2.127113 3.251371 3.443153 3.790312 11 H 3.407264 2.170042 3.334505 3.863343 4.312228 12 C 2.915632 2.541256 1.510566 2.514061 3.998271 13 H 3.507696 3.290113 2.131009 3.002358 4.532480 14 H 3.840772 3.293282 2.167656 3.399208 4.923173 15 C 3.037834 2.900532 2.142058 2.696653 3.833178 16 C 3.265724 3.630007 3.678734 3.301226 3.402189 17 C 2.710970 2.146074 2.893797 3.054816 3.372482 18 H 3.892866 3.660805 2.358877 3.333899 4.782833 19 H 4.344795 4.632688 4.673106 4.374662 4.396625 20 H 2.885850 3.629026 3.702583 2.940913 2.756853 21 H 3.350599 2.362552 3.617441 3.891670 4.005649 22 O 2.955108 2.793710 3.782792 3.485469 3.168753 23 O 3.422015 3.746025 2.813248 2.928710 3.922591 6 7 8 9 10 6 H 0.000000 7 H 4.860813 0.000000 8 H 4.285517 2.491369 0.000000 9 C 2.211661 3.521451 3.987698 0.000000 10 H 2.608293 4.195747 4.456851 1.111471 0.000000 11 H 2.493836 4.208639 4.948195 1.105626 1.763899 12 C 3.515994 2.209323 3.480680 1.542527 2.177072 13 H 4.236631 2.582308 3.832843 2.177744 2.273836 14 H 4.156690 2.506979 4.309394 2.188057 2.910411 15 C 3.638829 2.539594 3.354293 3.126155 4.198117 16 C 4.007153 4.095130 3.468294 4.635410 5.581203 17 C 2.536701 3.639016 3.862849 2.735415 3.789242 18 H 4.445146 2.405444 3.967203 3.465904 4.516351 19 H 4.891984 4.970535 4.454938 5.615986 6.595792 20 H 4.032739 4.157391 2.863698 4.792795 5.598527 21 H 2.427441 4.403950 4.798951 2.685759 3.682471 22 O 2.887482 4.478644 4.017460 3.862501 4.801030 23 O 4.422622 2.944830 3.140795 4.317084 5.324089 11 12 13 14 15 11 H 0.000000 12 C 2.190595 0.000000 13 H 2.875307 1.111037 0.000000 14 H 2.315539 1.105627 1.762288 0.000000 15 C 3.355612 2.727772 3.777060 2.730175 0.000000 16 C 4.984775 4.638870 5.611926 4.938184 2.306423 17 C 2.785127 3.076331 4.165258 3.228700 1.399547 18 H 3.556205 2.715314 3.680557 2.327106 1.073357 19 H 5.845895 5.613615 6.615968 5.788625 3.068356 20 H 5.342207 4.814511 5.662300 5.325135 2.949029 21 H 2.328681 3.360190 4.420482 3.358276 2.259810 22 O 4.015083 4.294220 5.332484 4.579298 2.292174 23 O 4.680199 3.871669 4.814728 3.999407 1.412084 16 17 18 19 20 16 C 0.000000 17 C 2.303328 0.000000 18 H 3.239439 2.261103 0.000000 19 H 1.096986 3.069598 3.842362 0.000000 20 H 1.097893 2.941963 3.920257 1.865072 0.000000 21 H 3.245910 1.073093 2.828129 3.862507 3.913981 22 O 1.452240 1.411466 3.288373 2.073398 2.084230 23 O 1.453722 2.290344 2.061950 2.075560 2.082962 21 22 23 21 H 0.000000 22 O 2.066273 0.000000 23 O 3.296636 2.327162 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 -0.590157 -0.663664 1.469334 2 6 0 -0.971855 -1.350940 0.325047 3 6 0 -1.011295 1.361953 0.256803 4 6 0 -0.618023 0.743722 1.436083 5 1 0 -0.117293 -1.180329 2.299185 6 1 0 -0.796489 -2.423005 0.246765 7 1 0 -0.877260 2.435784 0.132069 8 1 0 -0.172173 1.317140 2.243564 9 6 0 -2.080719 -0.804291 -0.541884 10 1 0 -3.044484 -1.148844 -0.108515 11 1 0 -2.043783 -1.237676 -1.558360 12 6 0 -2.078722 0.736726 -0.610087 13 1 0 -3.063090 1.119507 -0.265265 14 1 0 -1.984892 1.074946 -1.658521 15 6 0 0.626853 0.702583 -0.955679 16 6 0 2.401273 -0.009718 0.334145 17 6 0 0.621070 -0.696951 -0.955780 18 1 0 0.316383 1.419072 -1.692122 19 1 0 3.450430 -0.006208 0.013773 20 1 0 2.222247 -0.018830 1.417305 21 1 0 0.275386 -1.408736 -1.680620 22 8 0 1.754188 -1.167229 -0.257841 23 8 0 1.751370 1.159812 -0.234303 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9517715 1.0803136 0.9939130 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.0791762075 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex2\exo\endo ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999533 -0.030099 -0.000530 0.005253 Ang= -3.50 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.608363630801E-02 A.U. after 16 cycles NFock= 15 Conv=0.87D-08 -V/T= 0.9998 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 0.000398671 -0.000114990 0.000096264 2 6 -0.000213971 -0.000177639 -0.000332838 3 6 -0.000197300 -0.000460548 -0.000285440 4 6 0.000111287 0.000463893 0.000099627 5 1 0.000005614 -0.000009642 0.000027867 6 1 0.000067175 0.000089582 0.000022547 7 1 0.000038145 -0.000047479 0.000012592 8 1 0.000001233 -0.000017002 0.000024901 9 6 -0.000224121 -0.000076288 0.000166652 10 1 0.000183381 -0.000006739 -0.000032335 11 1 -0.000172532 0.000115519 0.000017312 12 6 -0.000034591 0.000152432 0.000101961 13 1 -0.000102202 -0.000077112 0.000003262 14 1 0.000120105 0.000217585 -0.000045205 15 6 0.000232192 -0.000633612 0.000914708 16 6 -0.000046269 0.000521835 0.000030874 17 6 -0.000309753 0.000478255 0.000047122 18 1 -0.000052545 -0.000011148 -0.000426586 19 1 0.000033518 0.000021380 0.000029868 20 1 -0.000027038 -0.000028408 0.000036038 21 1 -0.000098182 -0.000238994 0.000329163 22 8 0.000211396 -0.000265704 -0.000701242 23 8 0.000075785 0.000104825 -0.000137111 ------------------------------------------------------------------- Cartesian Forces: Max 0.000914708 RMS 0.000244875 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000401692 RMS 0.000096814 Search for a saddle point. Step number 38 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 19 20 26 32 33 34 35 36 37 38 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.21792 0.00078 0.00176 0.00379 0.00471 Eigenvalues --- 0.01001 0.01095 0.01212 0.01471 0.01557 Eigenvalues --- 0.01821 0.01933 0.02057 0.02156 0.02258 Eigenvalues --- 0.02424 0.02839 0.02995 0.03147 0.03581 Eigenvalues --- 0.03720 0.04107 0.04325 0.04598 0.04840 Eigenvalues --- 0.05457 0.05714 0.06001 0.06268 0.06888 Eigenvalues --- 0.07197 0.07667 0.08127 0.08731 0.09412 Eigenvalues --- 0.10061 0.10581 0.10868 0.13841 0.15957 Eigenvalues --- 0.18377 0.18957 0.20252 0.21483 0.22383 Eigenvalues --- 0.22871 0.23304 0.23786 0.24984 0.26275 Eigenvalues --- 0.26917 0.27655 0.27808 0.28120 0.28461 Eigenvalues --- 0.28790 0.31576 0.34047 0.40775 0.44843 Eigenvalues --- 0.49495 0.55423 0.67178 Eigenvectors required to have negative eigenvalues: R6 R18 R7 A29 D38 1 -0.55162 0.21392 0.20725 -0.19551 -0.17095 R2 D58 R1 A22 D36 1 -0.16710 -0.16086 0.14655 -0.14421 -0.14418 RFO step: Lambda0=1.371042224D-06 Lambda=-1.69322906D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03035979 RMS(Int)= 0.00073213 Iteration 2 RMS(Cart)= 0.00095683 RMS(Int)= 0.00026494 Iteration 3 RMS(Cart)= 0.00000060 RMS(Int)= 0.00026493 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62355 -0.00033 0.00000 0.00003 -0.00003 2.62352 R2 2.66084 0.00011 0.00000 -0.00030 -0.00019 2.66065 R3 2.05207 0.00001 0.00000 0.00024 0.00024 2.05231 R4 2.05816 -0.00004 0.00000 0.00009 0.00009 2.05824 R5 2.85341 -0.00004 0.00000 0.00258 0.00280 2.85621 R6 4.05549 0.00008 0.00000 -0.01704 -0.01729 4.03820 R7 2.62364 -0.00040 0.00000 -0.00021 -0.00004 2.62360 R8 2.05853 -0.00006 0.00000 -0.00015 -0.00015 2.05839 R9 2.85456 -0.00008 0.00000 -0.00042 -0.00037 2.85418 R10 2.05243 0.00000 0.00000 -0.00007 -0.00007 2.05236 R11 2.10038 0.00004 0.00000 -0.00063 -0.00063 2.09974 R12 2.08933 -0.00010 0.00000 0.00035 0.00086 2.09019 R13 2.91495 0.00000 0.00000 0.00041 0.00062 2.91557 R14 5.26313 -0.00004 0.00000 -0.05566 -0.05590 5.20723 R15 2.09956 -0.00001 0.00000 0.00050 0.00050 2.10005 R16 2.08933 0.00018 0.00000 0.00112 0.00150 2.09084 R17 5.15928 0.00007 0.00000 0.05622 0.05608 5.21536 R18 2.64476 -0.00031 0.00000 -0.00150 -0.00202 2.64274 R19 2.02835 -0.00003 0.00000 -0.00100 -0.00100 2.02735 R20 2.66845 -0.00031 0.00000 -0.00719 -0.00726 2.66119 R21 2.07300 0.00003 0.00000 0.00053 0.00053 2.07353 R22 2.07472 0.00001 0.00000 0.00012 0.00012 2.07483 R23 2.74434 0.00029 0.00000 0.00079 0.00096 2.74529 R24 2.74714 -0.00025 0.00000 -0.00438 -0.00424 2.74290 R25 2.02785 -0.00009 0.00000 0.00137 0.00137 2.02922 R26 2.66728 -0.00034 0.00000 0.00009 0.00004 2.66732 A1 2.05998 0.00001 0.00000 0.00028 0.00003 2.06000 A2 2.11070 -0.00002 0.00000 -0.00094 -0.00081 2.10990 A3 2.09697 0.00001 0.00000 0.00020 0.00032 2.09729 A4 2.09700 0.00000 0.00000 -0.00051 -0.00044 2.09656 A5 2.08967 0.00002 0.00000 0.00459 0.00468 2.09436 A6 1.70822 -0.00004 0.00000 -0.00769 -0.00762 1.70059 A7 2.01898 0.00001 0.00000 -0.00292 -0.00304 2.01595 A8 1.70879 -0.00002 0.00000 0.00470 0.00488 1.71366 A9 1.66303 -0.00001 0.00000 0.00050 0.00015 1.66318 A10 2.09597 -0.00005 0.00000 0.00000 0.00002 2.09599 A11 2.09822 0.00015 0.00000 -0.00418 -0.00419 2.09403 A12 2.01446 -0.00007 0.00000 0.00252 0.00253 2.01699 A13 2.06093 -0.00003 0.00000 -0.00010 -0.00013 2.06080 A14 2.09674 0.00000 0.00000 -0.00040 -0.00038 2.09636 A15 2.10910 0.00003 0.00000 0.00078 0.00078 2.10988 A16 1.87621 0.00001 0.00000 0.00389 0.00399 1.88019 A17 1.94057 -0.00001 0.00000 -0.00186 -0.00179 1.93878 A18 1.96721 0.00002 0.00000 0.00238 0.00195 1.96915 A19 1.83995 -0.00005 0.00000 -0.00283 -0.00291 1.83704 A20 1.90504 0.00002 0.00000 0.00317 0.00330 1.90834 A21 1.92933 0.00000 0.00000 -0.00472 -0.00450 1.92483 A22 1.32529 0.00003 0.00000 0.01921 0.01888 1.34417 A23 1.97038 -0.00011 0.00000 -0.00164 -0.00215 1.96824 A24 1.88112 -0.00003 0.00000 -0.00413 -0.00402 1.87710 A25 1.93651 0.00016 0.00000 0.00569 0.00575 1.94226 A26 1.90638 0.00004 0.00000 0.00092 0.00104 1.90742 A27 1.92586 -0.00007 0.00000 -0.00303 -0.00269 1.92316 A28 1.83807 0.00002 0.00000 0.00239 0.00229 1.84036 A29 1.36468 -0.00001 0.00000 -0.02321 -0.02339 1.34130 A30 1.70360 0.00006 0.00000 0.03619 0.03558 1.73919 A31 0.99515 -0.00009 0.00000 -0.02699 -0.02657 0.96858 A32 2.58519 -0.00024 0.00000 -0.04319 -0.04269 2.54250 A33 2.29999 -0.00002 0.00000 0.00018 0.00024 2.30023 A34 1.90405 0.00017 0.00000 0.00545 0.00573 1.90978 A35 1.94412 -0.00008 0.00000 0.00229 0.00181 1.94593 A36 2.03098 0.00000 0.00000 -0.00063 -0.00063 2.03035 A37 1.88562 -0.00002 0.00000 -0.00077 -0.00068 1.88495 A38 1.88683 -0.00001 0.00000 -0.00175 -0.00164 1.88519 A39 1.89958 -0.00002 0.00000 -0.00250 -0.00263 1.89696 A40 1.89606 -0.00002 0.00000 0.00314 0.00301 1.89907 A41 1.85734 0.00009 0.00000 0.00286 0.00292 1.86025 A42 0.87599 -0.00003 0.00000 0.00977 0.01003 0.88602 A43 1.88363 0.00008 0.00000 0.00155 0.00122 1.88486 A44 1.53268 -0.00003 0.00000 0.00210 0.00167 1.53435 A45 1.77136 -0.00013 0.00000 0.00807 0.00891 1.78028 A46 1.77023 -0.00002 0.00000 -0.03601 -0.03645 1.73378 A47 0.94820 0.00007 0.00000 0.03104 0.03157 0.97977 A48 2.51567 -0.00012 0.00000 0.03831 0.03880 2.55447 A49 2.29786 0.00000 0.00000 0.00542 0.00570 2.30356 A50 1.90692 0.00011 0.00000 -0.00300 -0.00301 1.90391 A51 1.95154 -0.00009 0.00000 -0.00855 -0.00885 1.94270 A52 1.86890 -0.00023 0.00000 0.00013 -0.00016 1.86874 A53 1.87055 -0.00014 0.00000 -0.00169 -0.00202 1.86852 D1 2.95004 -0.00003 0.00000 0.00225 0.00230 2.95234 D2 -0.62199 0.00005 0.00000 0.00461 0.00475 -0.61724 D3 1.13594 0.00001 0.00000 0.00167 0.00143 1.13737 D4 -0.00334 -0.00002 0.00000 0.00499 0.00503 0.00169 D5 2.70782 0.00006 0.00000 0.00736 0.00749 2.71530 D6 -1.81744 0.00002 0.00000 0.00441 0.00417 -1.81327 D7 -0.01212 0.00002 0.00000 0.01105 0.01098 -0.00115 D8 -2.96172 0.00003 0.00000 0.00938 0.00934 -2.95239 D9 2.94279 0.00001 0.00000 0.00820 0.00814 2.95093 D10 -0.00681 0.00001 0.00000 0.00653 0.00650 -0.00031 D11 -1.47572 -0.00009 0.00000 -0.04554 -0.04558 -1.52130 D12 2.80186 -0.00003 0.00000 -0.04341 -0.04344 2.75842 D13 0.62429 -0.00004 0.00000 -0.03753 -0.03757 0.58672 D14 1.25396 -0.00002 0.00000 -0.04281 -0.04273 1.21123 D15 -0.75165 0.00004 0.00000 -0.04068 -0.04059 -0.79223 D16 -2.92921 0.00003 0.00000 -0.03480 -0.03472 -2.96393 D17 3.02382 -0.00004 0.00000 -0.03783 -0.03774 2.98608 D18 1.01821 0.00001 0.00000 -0.03570 -0.03560 0.98261 D19 -1.15936 0.00001 0.00000 -0.02982 -0.02973 -1.18909 D20 -2.53505 -0.00001 0.00000 0.00505 0.00520 -2.52985 D21 -0.96278 -0.00011 0.00000 -0.04138 -0.04126 -1.00404 D22 2.99259 -0.00012 0.00000 -0.04849 -0.04844 2.94416 D23 1.04092 -0.00002 0.00000 -0.04051 -0.04012 1.00080 D24 1.61743 0.00001 0.00000 0.00634 0.00637 1.62380 D25 -3.09348 -0.00010 0.00000 -0.04010 -0.04009 -3.13358 D26 0.86189 -0.00011 0.00000 -0.04720 -0.04727 0.81462 D27 -1.08979 0.00000 0.00000 -0.03923 -0.03895 -1.12874 D28 -0.42260 0.00000 0.00000 0.00841 0.00860 -0.41400 D29 1.14967 -0.00010 0.00000 -0.03803 -0.03786 1.11181 D30 -1.17814 -0.00012 0.00000 -0.04513 -0.04504 -1.22318 D31 -3.12982 -0.00001 0.00000 -0.03715 -0.03672 3.11665 D32 -2.95107 0.00003 0.00000 0.00292 0.00294 -2.94814 D33 -0.00290 0.00002 0.00000 0.00447 0.00446 0.00156 D34 0.61405 -0.00002 0.00000 0.00678 0.00674 0.62080 D35 -2.72095 -0.00003 0.00000 0.00833 0.00826 -2.71269 D36 -0.55188 0.00004 0.00000 -0.03935 -0.03924 -0.59112 D37 1.55508 0.00000 0.00000 -0.04203 -0.04200 1.51308 D38 -2.72409 0.00009 0.00000 -0.03852 -0.03851 -2.76261 D39 2.99439 -0.00001 0.00000 -0.03517 -0.03511 2.95928 D40 -1.18184 -0.00005 0.00000 -0.03786 -0.03786 -1.21971 D41 0.82217 0.00004 0.00000 -0.03434 -0.03438 0.78779 D42 -0.73862 -0.00003 0.00000 0.01867 0.01876 -0.71986 D43 -2.76663 0.00000 0.00000 0.01659 0.01658 -2.75005 D44 1.46010 0.00000 0.00000 0.01685 0.01661 1.47671 D45 -0.04832 -0.00003 0.00000 0.05073 0.05071 0.00240 D46 -2.14081 0.00005 0.00000 0.05637 0.05645 -2.08436 D47 2.12971 0.00004 0.00000 0.05466 0.05461 2.18432 D48 2.03505 0.00001 0.00000 0.05927 0.05923 2.09428 D49 -0.05744 0.00009 0.00000 0.06492 0.06496 0.00752 D50 -2.07011 0.00008 0.00000 0.06321 0.06312 -2.00698 D51 -2.23201 -0.00003 0.00000 0.05504 0.05509 -2.17692 D52 1.95868 0.00005 0.00000 0.06069 0.06082 2.01950 D53 -0.05399 0.00004 0.00000 0.05898 0.05899 0.00500 D54 0.61258 0.00002 0.00000 -0.01604 -0.01611 0.59647 D55 -1.20087 -0.00011 0.00000 -0.04719 -0.04676 -1.24763 D56 2.75051 -0.00010 0.00000 -0.07042 -0.06965 2.68086 D57 1.39352 -0.00015 0.00000 -0.06248 -0.06317 1.33035 D58 0.70855 -0.00003 0.00000 0.01334 0.01335 0.72190 D59 -1.48871 0.00005 0.00000 0.01354 0.01391 -1.47480 D60 2.73927 0.00003 0.00000 0.01263 0.01277 2.75204 D61 1.27902 -0.00003 0.00000 -0.03878 -0.03908 1.23994 D62 -2.63727 -0.00006 0.00000 -0.05444 -0.05492 -2.69219 D63 -1.28848 -0.00013 0.00000 -0.05355 -0.05295 -1.34143 D64 -0.94081 0.00007 0.00000 0.04335 0.04370 -0.89711 D65 -0.04019 0.00003 0.00000 0.04453 0.04444 0.00425 D66 0.86633 0.00011 0.00000 0.05088 0.05050 0.91683 D67 -2.85301 0.00013 0.00000 0.03465 0.03420 -2.81882 D68 -1.84652 0.00012 0.00000 0.04508 0.04575 -1.80077 D69 -0.94590 0.00009 0.00000 0.04625 0.04648 -0.89941 D70 -0.03937 0.00017 0.00000 0.05261 0.05255 0.01318 D71 2.52447 0.00018 0.00000 0.03638 0.03624 2.56071 D72 1.89240 -0.00002 0.00000 0.02790 0.02876 1.92116 D73 2.79302 -0.00006 0.00000 0.02908 0.02950 2.82252 D74 -2.58364 0.00002 0.00000 0.03544 0.03556 -2.54808 D75 -0.01980 0.00004 0.00000 0.01920 0.01925 -0.00055 D76 2.44587 0.00007 0.00000 0.01321 0.01257 2.45844 D77 -0.08967 0.00000 0.00000 -0.00466 -0.00456 -0.09423 D78 -2.76401 -0.00012 0.00000 -0.01703 -0.01695 -2.78095 D79 -2.19521 0.00005 0.00000 0.02319 0.02326 -2.17195 D80 1.86792 0.00008 0.00000 0.02616 0.02624 1.89416 D81 -0.17247 0.00007 0.00000 0.02223 0.02250 -0.14997 D82 2.18279 -0.00003 0.00000 -0.01132 -0.01138 2.17141 D83 -1.88187 -0.00006 0.00000 -0.01120 -0.01127 -1.89314 D84 0.16086 -0.00005 0.00000 -0.01103 -0.01127 0.14959 D85 -1.86521 -0.00016 0.00000 -0.03043 -0.03057 -1.89578 D86 -2.44976 -0.00002 0.00000 -0.00590 -0.00505 -2.45481 D87 0.12114 -0.00008 0.00000 -0.02601 -0.02613 0.09501 D88 2.80767 -0.00005 0.00000 -0.03416 -0.03402 2.77365 Item Value Threshold Converged? Maximum Force 0.000402 0.000450 YES RMS Force 0.000097 0.000300 YES Maximum Displacement 0.128363 0.001800 NO RMS Displacement 0.030308 0.001200 NO Predicted change in Energy=-9.497640D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.615322 -1.346614 -1.639297 2 6 0 -2.227123 -1.336357 -1.653057 3 6 0 -3.518537 1.042327 -1.456651 4 6 0 -4.285124 -0.112326 -1.538117 5 1 0 -4.164912 -2.276578 -1.527078 6 1 0 -1.672568 -2.268345 -1.552215 7 1 0 -3.986332 1.991282 -1.197578 8 1 0 -5.354055 -0.086458 -1.347724 9 6 0 -1.486480 -0.208826 -2.334653 10 1 0 -1.371295 -0.478794 -3.406322 11 1 0 -0.455309 -0.117324 -1.945129 12 6 0 -2.221803 1.143047 -2.224471 13 1 0 -2.463885 1.513373 -3.243904 14 1 0 -1.552930 1.906813 -1.784653 15 6 0 -2.596658 0.635276 0.431335 16 6 0 -3.827172 -0.912475 1.605840 17 6 0 -1.936355 -0.593271 0.329295 18 1 0 -2.233665 1.644807 0.424696 19 1 0 -3.829702 -1.002340 2.699417 20 1 0 -4.693743 -1.335033 1.080477 21 1 0 -0.897077 -0.843994 0.228663 22 8 0 -2.622400 -1.551862 1.105659 23 8 0 -3.718211 0.495751 1.271451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388305 0.000000 3 C 2.397866 2.713754 0.000000 4 C 1.407955 2.397255 1.388349 0.000000 5 H 1.086037 2.157525 3.381995 2.167616 0.000000 6 H 2.152084 1.089175 3.791738 3.387339 2.492485 7 H 3.387376 3.791498 1.089251 2.151839 4.284284 8 H 2.167071 3.381298 2.157578 1.086063 2.498570 9 C 2.511981 1.511440 2.542740 2.911390 3.478761 10 H 2.985154 2.131148 3.275008 3.480644 3.816789 11 H 3.404463 2.170408 3.311611 3.851385 4.312575 12 C 2.912513 2.544402 1.510368 2.510843 3.994479 13 H 3.475644 3.272280 2.128016 2.978174 4.494966 14 H 3.854786 3.315118 2.172219 3.406257 4.938578 15 C 3.041888 2.892850 2.140103 2.699735 3.843656 16 C 3.280895 3.655167 3.646279 3.276343 3.433660 17 C 2.694775 2.136924 2.892764 3.038956 3.353522 18 H 3.888141 3.633791 2.356553 3.338957 4.787107 19 H 4.357629 4.650146 4.642239 4.353876 4.427111 20 H 2.925799 3.681905 3.670145 2.918735 2.822324 21 H 3.336279 2.356335 3.642875 3.890464 3.976640 22 O 2.926227 2.795211 3.754771 3.438963 3.136218 23 O 3.446353 3.759350 2.789472 2.929986 3.964482 6 7 8 9 10 6 H 0.000000 7 H 4.860421 0.000000 8 H 4.284366 2.492031 0.000000 9 C 2.210985 3.518903 3.993387 0.000000 10 H 2.594411 4.221166 4.500459 1.111136 0.000000 11 H 2.502597 4.180093 4.935135 1.106081 1.762038 12 C 3.520111 2.210786 3.477264 1.542855 2.179565 13 H 4.217747 2.594936 3.808942 2.178997 2.277908 14 H 4.183334 2.504642 4.314231 2.186972 2.890316 15 C 3.635852 2.534423 3.359938 3.097691 4.179746 16 C 4.056354 4.039342 3.425962 4.636965 5.598319 17 C 2.532891 3.635060 3.840563 2.728884 3.779846 18 H 4.419928 2.413225 3.984418 3.407088 4.464310 19 H 4.932785 4.916592 4.420616 5.609119 6.602872 20 H 4.114563 4.093206 2.809112 4.818505 5.648289 21 H 2.408669 4.429046 4.787850 2.705814 3.683934 22 O 2.912013 4.440617 3.953281 3.863911 4.803614 23 O 4.449491 2.899069 3.142456 4.298958 5.323468 11 12 13 14 15 11 H 0.000000 12 C 2.187937 0.000000 13 H 2.894887 1.111301 0.000000 14 H 2.308172 1.106423 1.764667 0.000000 15 C 3.286238 2.729772 3.781014 2.759851 0.000000 16 C 4.960958 4.633968 5.591360 4.961452 2.299817 17 C 2.755545 3.101291 4.181387 3.296394 1.398477 18 H 3.447278 2.696292 3.678166 2.326643 1.072829 19 H 5.808751 5.606487 6.596768 5.809797 3.057185 20 H 5.348030 4.813943 5.637904 5.346329 2.949791 21 H 2.334220 3.423609 4.480044 3.471387 2.262275 22 O 4.007679 4.302648 5.323485 4.632505 2.288875 23 O 4.622637 3.857421 4.795552 4.002412 1.408241 16 17 18 19 20 16 C 0.000000 17 C 2.303616 0.000000 18 H 3.236365 2.259754 0.000000 19 H 1.097266 3.060976 3.837848 0.000000 20 H 1.097955 2.952570 3.919372 1.864998 0.000000 21 H 3.238327 1.073819 2.831789 3.837966 3.921909 22 O 1.452746 1.411487 3.291431 2.073552 2.082813 23 O 1.451479 2.290990 2.059417 2.072630 2.083244 21 22 23 21 H 0.000000 22 O 2.060810 0.000000 23 O 3.292585 2.328306 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 -0.597523 -0.711363 1.448970 2 6 0 -0.991362 -1.357902 0.285240 3 6 0 -0.984601 1.355817 0.297146 4 6 0 -0.594785 0.696576 1.455144 5 1 0 -0.135615 -1.261575 2.263454 6 1 0 -0.840845 -2.431339 0.178559 7 1 0 -0.825685 2.429012 0.199850 8 1 0 -0.130750 1.236963 2.275013 9 6 0 -2.082279 -0.764868 -0.576539 10 1 0 -3.056686 -1.133152 -0.189857 11 1 0 -2.019340 -1.142792 -1.614145 12 6 0 -2.079410 0.777961 -0.568121 13 1 0 -3.049959 1.144659 -0.169929 14 1 0 -2.020172 1.165351 -1.602814 15 6 0 0.621634 0.698449 -0.955019 16 6 0 2.401050 0.002321 0.324920 17 6 0 0.619406 -0.700026 -0.955353 18 1 0 0.291742 1.414137 -1.682978 19 1 0 3.445309 0.002779 -0.012001 20 1 0 2.239740 0.001933 1.410961 21 1 0 0.297514 -1.417644 -1.686446 22 8 0 1.746535 -1.163535 -0.243289 23 8 0 1.744960 1.164770 -0.245211 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9545503 1.0839301 0.9960817 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.3068089745 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex2\exo\endo ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999934 -0.011118 -0.001187 0.002463 Ang= -1.31 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.612983635216E-02 A.U. after 14 cycles NFock= 13 Conv=0.43D-08 -V/T= 0.9998 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 -0.000763630 0.000407735 -0.000308440 2 6 0.000862868 0.000879008 0.000153833 3 6 0.000711028 0.000326514 0.000285433 4 6 -0.000187276 -0.000815180 -0.000066058 5 1 -0.000009768 0.000026316 -0.000037964 6 1 0.000039452 0.000004204 -0.000080062 7 1 0.000044634 0.000039098 -0.000112438 8 1 0.000003301 0.000034297 -0.000018596 9 6 -0.000065255 -0.000386287 0.000286165 10 1 -0.000234736 0.000041514 0.000061606 11 1 -0.000143756 -0.000179346 -0.000002872 12 6 0.000118226 -0.000242770 -0.000055365 13 1 0.000186448 -0.000017593 0.000011590 14 1 -0.000584614 -0.000039166 -0.000105657 15 6 0.000706678 0.002222109 -0.001936375 16 6 -0.000672348 -0.001328348 0.000914310 17 6 0.001180369 -0.001685691 -0.000368838 18 1 0.000453278 0.000362817 0.000072653 19 1 -0.000120893 -0.000093192 0.000108947 20 1 -0.000020032 0.000081996 -0.000013928 21 1 -0.000037783 0.000470093 -0.000045161 22 8 -0.000187744 -0.000337194 0.000238519 23 8 -0.001278449 0.000229067 0.001018699 ------------------------------------------------------------------- Cartesian Forces: Max 0.002222109 RMS 0.000599218 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002270728 RMS 0.000298981 Search for a saddle point. Step number 39 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 19 26 27 31 32 34 35 36 38 39 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.21689 0.00085 0.00143 0.00429 0.00451 Eigenvalues --- 0.00993 0.01112 0.01230 0.01468 0.01643 Eigenvalues --- 0.01823 0.01933 0.02089 0.02156 0.02272 Eigenvalues --- 0.02425 0.02862 0.02988 0.03153 0.03602 Eigenvalues --- 0.03741 0.04104 0.04326 0.04612 0.04846 Eigenvalues --- 0.05481 0.05701 0.05987 0.06282 0.06870 Eigenvalues --- 0.07201 0.07717 0.08119 0.08740 0.09451 Eigenvalues --- 0.10079 0.10589 0.10899 0.13846 0.15949 Eigenvalues --- 0.18580 0.18983 0.20323 0.21564 0.22404 Eigenvalues --- 0.22874 0.23437 0.23759 0.25027 0.26297 Eigenvalues --- 0.26918 0.27656 0.27841 0.28122 0.28460 Eigenvalues --- 0.28791 0.31815 0.34169 0.40914 0.44835 Eigenvalues --- 0.49497 0.55441 0.67178 Eigenvectors required to have negative eigenvalues: R6 R18 R7 A29 D38 1 -0.56551 0.21207 0.20901 -0.19368 -0.16746 R2 D58 R1 A22 D36 1 -0.16466 -0.16175 0.14653 -0.14310 -0.14125 RFO step: Lambda0=5.894840191D-06 Lambda=-6.77036695D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00499274 RMS(Int)= 0.00001314 Iteration 2 RMS(Cart)= 0.00001571 RMS(Int)= 0.00000462 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000462 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62352 0.00056 0.00000 0.00062 0.00062 2.62413 R2 2.66065 -0.00050 0.00000 -0.00015 -0.00016 2.66050 R3 2.05231 -0.00002 0.00000 -0.00016 -0.00016 2.05215 R4 2.05824 0.00001 0.00000 0.00041 0.00041 2.05865 R5 2.85621 -0.00057 0.00000 -0.00277 -0.00276 2.85345 R6 4.03820 -0.00003 0.00000 -0.00099 -0.00098 4.03722 R7 2.62360 0.00049 0.00000 -0.00090 -0.00091 2.62269 R8 2.05839 -0.00001 0.00000 -0.00034 -0.00034 2.05805 R9 2.85418 -0.00031 0.00000 -0.00138 -0.00138 2.85280 R10 2.05236 -0.00001 0.00000 0.00000 0.00000 2.05236 R11 2.09974 -0.00009 0.00000 -0.00003 -0.00003 2.09971 R12 2.09019 -0.00012 0.00000 -0.00070 -0.00070 2.08949 R13 2.91557 -0.00004 0.00000 0.00037 0.00037 2.91594 R14 5.20723 -0.00014 0.00000 -0.00910 -0.00910 5.19812 R15 2.10005 -0.00006 0.00000 -0.00026 -0.00026 2.09979 R16 2.09084 -0.00024 0.00000 -0.00106 -0.00107 2.08977 R17 5.21536 -0.00011 0.00000 -0.00639 -0.00639 5.20897 R18 2.64274 0.00132 0.00000 0.00212 0.00213 2.64487 R19 2.02735 0.00049 0.00000 0.00067 0.00067 2.02802 R20 2.66119 0.00227 0.00000 0.00802 0.00802 2.66921 R21 2.07353 0.00012 0.00000 -0.00018 -0.00018 2.07335 R22 2.07483 -0.00001 0.00000 -0.00033 -0.00033 2.07451 R23 2.74529 0.00055 0.00000 -0.00010 -0.00010 2.74519 R24 2.74290 0.00135 0.00000 0.00521 0.00521 2.74811 R25 2.02922 -0.00014 0.00000 -0.00063 -0.00063 2.02859 R26 2.66732 0.00104 0.00000 0.00087 0.00087 2.66819 A1 2.06000 -0.00002 0.00000 0.00031 0.00030 2.06031 A2 2.10990 0.00002 0.00000 -0.00019 -0.00019 2.10970 A3 2.09729 0.00000 0.00000 -0.00025 -0.00025 2.09704 A4 2.09656 0.00005 0.00000 -0.00088 -0.00089 2.09567 A5 2.09436 -0.00006 0.00000 0.00051 0.00051 2.09487 A6 1.70059 0.00006 0.00000 0.00489 0.00489 1.70548 A7 2.01595 -0.00004 0.00000 -0.00150 -0.00150 2.01444 A8 1.71366 -0.00008 0.00000 0.00014 0.00014 1.71381 A9 1.66318 0.00015 0.00000 -0.00065 -0.00066 1.66252 A10 2.09599 0.00004 0.00000 0.00137 0.00136 2.09735 A11 2.09403 -0.00005 0.00000 0.00125 0.00125 2.09528 A12 2.01699 -0.00005 0.00000 -0.00069 -0.00070 2.01629 A13 2.06080 -0.00004 0.00000 -0.00031 -0.00031 2.06049 A14 2.09636 0.00006 0.00000 0.00052 0.00052 2.09688 A15 2.10988 -0.00001 0.00000 0.00005 0.00005 2.10993 A16 1.88019 -0.00003 0.00000 -0.00125 -0.00125 1.87894 A17 1.93878 -0.00002 0.00000 0.00027 0.00028 1.93906 A18 1.96915 0.00010 0.00000 -0.00074 -0.00075 1.96840 A19 1.83704 0.00006 0.00000 0.00259 0.00259 1.83963 A20 1.90834 -0.00013 0.00000 -0.00227 -0.00226 1.90608 A21 1.92483 0.00000 0.00000 0.00149 0.00149 1.92632 A22 1.34417 0.00005 0.00000 0.00218 0.00218 1.34635 A23 1.96824 -0.00001 0.00000 0.00110 0.00110 1.96934 A24 1.87710 0.00012 0.00000 0.00247 0.00247 1.87957 A25 1.94226 -0.00025 0.00000 -0.00508 -0.00508 1.93718 A26 1.90742 -0.00010 0.00000 -0.00097 -0.00097 1.90645 A27 1.92316 0.00032 0.00000 0.00375 0.00375 1.92691 A28 1.84036 -0.00010 0.00000 -0.00144 -0.00144 1.83892 A29 1.34130 0.00005 0.00000 0.00561 0.00559 1.34689 A30 1.73919 -0.00005 0.00000 0.00096 0.00096 1.74015 A31 0.96858 0.00006 0.00000 -0.00198 -0.00197 0.96661 A32 2.54250 0.00061 0.00000 0.00291 0.00291 2.54541 A33 2.30023 0.00004 0.00000 0.00025 0.00025 2.30049 A34 1.90978 -0.00059 0.00000 -0.00389 -0.00389 1.90589 A35 1.94593 0.00042 0.00000 0.00372 0.00372 1.94964 A36 2.03035 -0.00006 0.00000 0.00086 0.00086 2.03121 A37 1.88495 0.00016 0.00000 0.00181 0.00181 1.88676 A38 1.88519 0.00021 0.00000 0.00059 0.00060 1.88578 A39 1.89696 0.00009 0.00000 0.00083 0.00083 1.89779 A40 1.89907 -0.00006 0.00000 -0.00230 -0.00230 1.89677 A41 1.86025 -0.00037 0.00000 -0.00207 -0.00207 1.85818 A42 0.88602 -0.00013 0.00000 0.00087 0.00088 0.88690 A43 1.88486 -0.00024 0.00000 -0.00139 -0.00139 1.88346 A44 1.53435 0.00006 0.00000 0.00350 0.00349 1.53785 A45 1.78028 0.00025 0.00000 -0.00035 -0.00034 1.77994 A46 1.73378 -0.00011 0.00000 0.00107 0.00106 1.73484 A47 0.97977 0.00000 0.00000 -0.00426 -0.00425 0.97552 A48 2.55447 0.00011 0.00000 -0.00204 -0.00204 2.55243 A49 2.30356 -0.00011 0.00000 -0.00711 -0.00711 2.29645 A50 1.90391 -0.00001 0.00000 0.00215 0.00215 1.90607 A51 1.94270 0.00012 0.00000 0.00407 0.00406 1.94676 A52 1.86874 0.00069 0.00000 0.00230 0.00230 1.87104 A53 1.86852 0.00029 0.00000 0.00138 0.00138 1.86990 D1 2.95234 0.00005 0.00000 0.00386 0.00385 2.95619 D2 -0.61724 -0.00011 0.00000 -0.00149 -0.00150 -0.61874 D3 1.13737 0.00009 0.00000 0.00085 0.00084 1.13822 D4 0.00169 0.00005 0.00000 0.00470 0.00470 0.00639 D5 2.71530 -0.00011 0.00000 -0.00065 -0.00065 2.71465 D6 -1.81327 0.00009 0.00000 0.00170 0.00169 -1.81158 D7 -0.00115 0.00010 0.00000 0.00365 0.00365 0.00250 D8 -2.95239 -0.00001 0.00000 0.00213 0.00213 -2.95026 D9 2.95093 0.00010 0.00000 0.00282 0.00281 2.95374 D10 -0.00031 0.00000 0.00000 0.00129 0.00129 0.00098 D11 -1.52130 0.00015 0.00000 0.00419 0.00419 -1.51712 D12 2.75842 0.00011 0.00000 0.00166 0.00166 2.76008 D13 0.58672 0.00004 0.00000 0.00004 0.00004 0.58676 D14 1.21123 0.00002 0.00000 -0.00081 -0.00081 1.21043 D15 -0.79223 -0.00002 0.00000 -0.00333 -0.00334 -0.79557 D16 -2.96393 -0.00009 0.00000 -0.00496 -0.00495 -2.96888 D17 2.98608 0.00001 0.00000 -0.00127 -0.00127 2.98481 D18 0.98261 -0.00004 0.00000 -0.00380 -0.00380 0.97882 D19 -1.18909 -0.00011 0.00000 -0.00542 -0.00541 -1.19450 D20 -2.52985 0.00000 0.00000 -0.00045 -0.00045 -2.53030 D21 -1.00404 0.00000 0.00000 0.00245 0.00245 -1.00160 D22 2.94416 0.00016 0.00000 0.00906 0.00906 2.95322 D23 1.00080 0.00001 0.00000 0.00416 0.00416 1.00496 D24 1.62380 -0.00005 0.00000 -0.00080 -0.00080 1.62300 D25 -3.13358 -0.00005 0.00000 0.00210 0.00210 -3.13148 D26 0.81462 0.00011 0.00000 0.00871 0.00871 0.82333 D27 -1.12874 -0.00003 0.00000 0.00382 0.00382 -1.12492 D28 -0.41400 -0.00003 0.00000 0.00085 0.00086 -0.41315 D29 1.11181 -0.00002 0.00000 0.00375 0.00375 1.11556 D30 -1.22318 0.00013 0.00000 0.01036 0.01036 -1.21281 D31 3.11665 -0.00001 0.00000 0.00547 0.00547 3.12212 D32 -2.94814 -0.00019 0.00000 -0.00031 -0.00030 -2.94844 D33 0.00156 -0.00008 0.00000 0.00128 0.00128 0.00285 D34 0.62080 -0.00002 0.00000 -0.00526 -0.00526 0.61554 D35 -2.71269 0.00010 0.00000 -0.00367 -0.00367 -2.71637 D36 -0.59112 -0.00009 0.00000 0.00347 0.00347 -0.58765 D37 1.51308 -0.00013 0.00000 0.00460 0.00461 1.51769 D38 -2.76261 -0.00032 0.00000 0.00160 0.00161 -2.76099 D39 2.95928 0.00005 0.00000 -0.00173 -0.00173 2.95755 D40 -1.21971 0.00001 0.00000 -0.00060 -0.00059 -1.22030 D41 0.78779 -0.00017 0.00000 -0.00359 -0.00359 0.78420 D42 -0.71986 0.00003 0.00000 0.00129 0.00129 -0.71857 D43 -2.75005 0.00004 0.00000 0.00117 0.00117 -2.74888 D44 1.47671 0.00015 0.00000 0.00163 0.00163 1.47834 D45 0.00240 0.00005 0.00000 -0.00127 -0.00127 0.00113 D46 -2.08436 -0.00003 0.00000 -0.00442 -0.00442 -2.08878 D47 2.18432 -0.00003 0.00000 -0.00424 -0.00424 2.18008 D48 2.09428 0.00000 0.00000 -0.00488 -0.00488 2.08940 D49 0.00752 -0.00009 0.00000 -0.00804 -0.00803 -0.00051 D50 -2.00698 -0.00009 0.00000 -0.00785 -0.00785 -2.01483 D51 -2.17692 0.00000 0.00000 -0.00222 -0.00222 -2.17914 D52 2.01950 -0.00008 0.00000 -0.00538 -0.00538 2.01413 D53 0.00500 -0.00008 0.00000 -0.00519 -0.00519 -0.00019 D54 0.59647 -0.00007 0.00000 -0.00205 -0.00205 0.59442 D55 -1.24763 0.00014 0.00000 0.00065 0.00066 -1.24697 D56 2.68086 0.00020 0.00000 0.00874 0.00875 2.68962 D57 1.33035 0.00006 0.00000 0.00541 0.00540 1.33575 D58 0.72190 0.00000 0.00000 0.00601 0.00601 0.72791 D59 -1.47480 -0.00005 0.00000 0.00551 0.00552 -1.46927 D60 2.75204 -0.00004 0.00000 0.00556 0.00558 2.75761 D61 1.23994 -0.00023 0.00000 -0.00513 -0.00513 1.23480 D62 -2.69219 -0.00018 0.00000 -0.00470 -0.00471 -2.69690 D63 -1.34143 0.00017 0.00000 -0.00334 -0.00334 -1.34478 D64 -0.89711 0.00013 0.00000 -0.00005 -0.00004 -0.89715 D65 0.00425 -0.00003 0.00000 0.00124 0.00124 0.00549 D66 0.91683 -0.00009 0.00000 -0.00031 -0.00031 0.91652 D67 -2.81882 -0.00004 0.00000 0.00002 0.00001 -2.81880 D68 -1.80077 0.00011 0.00000 0.00193 0.00193 -1.79884 D69 -0.89941 -0.00005 0.00000 0.00321 0.00322 -0.89619 D70 0.01318 -0.00011 0.00000 0.00166 0.00166 0.01484 D71 2.56071 -0.00007 0.00000 0.00199 0.00199 2.56270 D72 1.92116 0.00028 0.00000 0.00089 0.00089 1.92205 D73 2.82252 0.00012 0.00000 0.00217 0.00218 2.82469 D74 -2.54808 0.00006 0.00000 0.00062 0.00062 -2.54746 D75 -0.00055 0.00011 0.00000 0.00095 0.00095 0.00040 D76 2.45844 -0.00032 0.00000 -0.00204 -0.00205 2.45639 D77 -0.09423 -0.00002 0.00000 -0.00117 -0.00117 -0.09539 D78 -2.78095 0.00017 0.00000 -0.00134 -0.00133 -2.78229 D79 -2.17195 -0.00002 0.00000 -0.00092 -0.00092 -2.17287 D80 1.89416 -0.00011 0.00000 -0.00376 -0.00376 1.89040 D81 -0.14997 0.00011 0.00000 -0.00039 -0.00039 -0.15036 D82 2.17141 0.00003 0.00000 0.00229 0.00228 2.17369 D83 -1.89314 0.00004 0.00000 0.00223 0.00223 -1.89091 D84 0.14959 -0.00007 0.00000 0.00094 0.00094 0.15053 D85 -1.89578 0.00005 0.00000 0.00077 0.00078 -1.89501 D86 -2.45481 -0.00001 0.00000 -0.00479 -0.00479 -2.45960 D87 0.09501 -0.00011 0.00000 -0.00012 -0.00012 0.09489 D88 2.77365 -0.00015 0.00000 -0.00387 -0.00386 2.76979 Item Value Threshold Converged? Maximum Force 0.002271 0.000450 NO RMS Force 0.000299 0.000300 YES Maximum Displacement 0.021299 0.001800 NO RMS Displacement 0.004992 0.001200 NO Predicted change in Energy=-3.095642D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.618481 -1.343749 -1.642071 2 6 0 -2.229909 -1.334532 -1.651134 3 6 0 -3.521159 1.044892 -1.465147 4 6 0 -4.288037 -0.109173 -1.543979 5 1 0 -4.168915 -2.273171 -1.530325 6 1 0 -1.677141 -2.267944 -1.551336 7 1 0 -3.987184 1.995267 -1.208849 8 1 0 -5.357242 -0.082114 -1.355293 9 6 0 -1.486172 -0.210422 -2.331772 10 1 0 -1.371907 -0.482034 -3.403105 11 1 0 -0.456068 -0.120171 -1.940189 12 6 0 -2.221219 1.142217 -2.226522 13 1 0 -2.454982 1.512179 -3.247876 14 1 0 -1.558248 1.907730 -1.782243 15 6 0 -2.595977 0.636813 0.432711 16 6 0 -3.823768 -0.919321 1.612301 17 6 0 -1.935009 -0.592645 0.330496 18 1 0 -2.233509 1.646888 0.423376 19 1 0 -3.825285 -1.010988 2.705635 20 1 0 -4.690252 -1.340798 1.086288 21 1 0 -0.894387 -0.835700 0.228501 22 8 0 -2.617993 -1.553304 1.107835 23 8 0 -3.717816 0.492159 1.278681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388632 0.000000 3 C 2.397160 2.713591 0.000000 4 C 1.407873 2.397682 1.387869 0.000000 5 H 1.085951 2.157634 3.381328 2.167318 0.000000 6 H 2.152015 1.089390 3.792455 3.387791 2.491869 7 H 3.387130 3.790935 1.089073 2.152090 4.284383 8 H 2.167315 3.381758 2.157177 1.086063 2.498697 9 C 2.511346 1.509978 2.543230 2.912270 3.477695 10 H 2.981759 2.128925 3.272074 3.478389 3.812969 11 H 3.403950 2.169041 3.313279 3.852414 4.311454 12 C 2.911005 2.542721 1.509638 2.510693 3.992880 13 H 3.476876 3.271698 2.129134 2.981969 4.496268 14 H 3.851795 3.313696 2.167500 3.402413 4.935482 15 C 3.045137 2.891819 2.150431 2.706818 3.846511 16 C 3.288346 3.655516 3.663385 3.291502 3.439205 17 C 2.699862 2.136403 2.902022 3.046989 3.358148 18 H 3.889489 3.632144 2.363676 3.342951 4.788487 19 H 4.365323 4.650952 4.659889 4.368825 4.433345 20 H 2.931321 3.680599 3.683492 2.932061 2.826265 21 H 3.343327 2.359127 3.647602 3.896972 3.985264 22 O 2.933747 2.794706 3.766506 3.450606 3.143796 23 O 3.451264 3.759587 2.805848 2.941796 3.967500 6 7 8 9 10 6 H 0.000000 7 H 4.860922 0.000000 8 H 4.284791 2.492793 0.000000 9 C 2.208834 3.518676 3.994390 0.000000 10 H 2.590693 4.217991 4.498484 1.111119 0.000000 11 H 2.501031 4.180755 4.936097 1.105711 1.763471 12 C 3.518678 2.209522 3.477451 1.543050 2.178042 13 H 4.215758 2.595891 3.814021 2.178347 2.274650 14 H 4.183744 2.497233 4.309770 2.189463 2.893595 15 C 3.635700 2.544714 3.367254 3.097069 4.178953 16 C 4.054059 4.059608 3.443700 4.639246 5.599745 17 C 2.532669 3.643939 3.848923 2.726759 3.777445 18 H 4.419835 2.420930 3.988837 3.405724 4.462805 19 H 4.931153 4.938316 4.438563 5.611402 6.604208 20 H 4.110413 4.109901 2.826744 4.819440 5.648321 21 H 2.414922 4.432351 4.795140 2.701144 3.679901 22 O 2.909828 4.453545 3.966723 3.862026 4.800930 23 O 4.448767 2.918852 3.155207 4.302235 5.326487 11 12 13 14 15 11 H 0.000000 12 C 2.188919 0.000000 13 H 2.893141 1.111162 0.000000 14 H 2.313467 1.105859 1.763143 0.000000 15 C 3.283731 2.732653 3.785877 2.756471 0.000000 16 C 4.959862 4.642700 5.604203 4.964648 2.306612 17 C 2.750729 3.103224 4.183946 3.295070 1.399605 18 H 3.445030 2.697555 3.680392 2.321373 1.073183 19 H 5.807656 5.615648 6.609720 5.813727 3.064740 20 H 5.345821 4.820394 5.649857 5.347041 2.953657 21 H 2.325365 3.420493 4.475845 3.465575 2.259513 22 O 4.002279 4.305949 5.328788 4.631886 2.291918 23 O 4.623319 3.866372 4.808837 4.004601 1.412486 16 17 18 19 20 16 C 0.000000 17 C 2.305895 0.000000 18 H 3.244672 2.261247 0.000000 19 H 1.097172 3.064220 3.847956 0.000000 20 H 1.097782 2.953357 3.924449 1.865269 0.000000 21 H 3.240859 1.073486 2.827448 3.841495 3.924221 22 O 1.452692 1.411945 3.295078 2.074760 2.083238 23 O 1.454237 2.292217 2.065941 2.075379 2.083837 21 22 23 21 H 0.000000 22 O 2.063734 0.000000 23 O 3.292087 2.328674 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 -0.601377 -0.699640 1.454825 2 6 0 -0.986169 -1.355753 0.293038 3 6 0 -0.997675 1.357812 0.290259 4 6 0 -0.605968 0.708223 1.452490 5 1 0 -0.139913 -1.242236 2.274539 6 1 0 -0.832325 -2.429869 0.196198 7 1 0 -0.845213 2.431024 0.185126 8 1 0 -0.147168 1.256446 2.270101 9 6 0 -2.076172 -0.776133 -0.576427 10 1 0 -3.049363 -1.145830 -0.188088 11 1 0 -2.007318 -1.161098 -1.610670 12 6 0 -2.082890 0.766902 -0.577002 13 1 0 -3.059379 1.128798 -0.189469 14 1 0 -2.017196 1.152348 -1.611430 15 6 0 0.621875 0.695400 -0.959791 16 6 0 2.406513 0.004864 0.328109 17 6 0 0.623772 -0.704176 -0.951051 18 1 0 0.288890 1.405816 -1.692015 19 1 0 3.451403 0.004231 -0.006539 20 1 0 2.241958 0.011964 1.413464 21 1 0 0.302309 -1.421583 -1.682050 22 8 0 1.751302 -1.162752 -0.235529 23 8 0 1.748931 1.165875 -0.250204 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9518944 1.0804450 0.9937356 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.0641489959 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex2\exo\endo ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.003330 0.000972 -0.001290 Ang= 0.42 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.614567123392E-02 A.U. after 15 cycles NFock= 14 Conv=0.25D-08 -V/T= 0.9998 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 0.000310532 -0.000184408 0.000020749 2 6 -0.000171221 -0.000291525 -0.000213856 3 6 -0.000157516 -0.000094795 -0.000088324 4 6 0.000002358 0.000310987 0.000190260 5 1 -0.000007377 -0.000019178 -0.000001500 6 1 -0.000014462 -0.000021100 0.000157260 7 1 0.000005896 -0.000012907 0.000058744 8 1 -0.000007417 -0.000016625 0.000033951 9 6 -0.000186368 0.000465766 -0.000036079 10 1 0.000037137 0.000015660 -0.000038289 11 1 0.000020292 -0.000041735 -0.000089845 12 6 0.000308477 -0.000054703 0.000091140 13 1 -0.000017701 -0.000026308 -0.000019510 14 1 0.000078448 -0.000015765 -0.000136534 15 6 -0.000562850 -0.000783024 0.000832612 16 6 0.000223314 0.000773725 -0.000385647 17 6 -0.000432223 0.000575799 0.000335708 18 1 -0.000262907 -0.000151312 0.000046082 19 1 0.000012334 0.000008699 -0.000054051 20 1 0.000012256 0.000004718 -0.000010162 21 1 -0.000060980 -0.000121948 -0.000115956 22 8 0.000167038 -0.000054948 0.000021353 23 8 0.000702940 -0.000265073 -0.000598105 ------------------------------------------------------------------- Cartesian Forces: Max 0.000832612 RMS 0.000270000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001193969 RMS 0.000139078 Search for a saddle point. Step number 40 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 19 20 26 27 31 32 34 35 36 38 39 40 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.21740 -0.00596 0.00126 0.00339 0.00475 Eigenvalues --- 0.00971 0.01075 0.01260 0.01453 0.01570 Eigenvalues --- 0.01844 0.01931 0.02068 0.02155 0.02272 Eigenvalues --- 0.02438 0.02858 0.02987 0.03150 0.03631 Eigenvalues --- 0.03746 0.04137 0.04332 0.04625 0.04861 Eigenvalues --- 0.05503 0.05715 0.06012 0.06284 0.06921 Eigenvalues --- 0.07203 0.07744 0.08131 0.08749 0.09484 Eigenvalues --- 0.10092 0.10595 0.10915 0.13850 0.16014 Eigenvalues --- 0.19006 0.19130 0.20378 0.21775 0.22424 Eigenvalues --- 0.22874 0.23740 0.23803 0.25067 0.26347 Eigenvalues --- 0.26922 0.27657 0.27907 0.28135 0.28461 Eigenvalues --- 0.28792 0.32360 0.34745 0.41646 0.44874 Eigenvalues --- 0.49512 0.55525 0.67290 Eigenvectors required to have negative eigenvalues: R6 R18 R7 A29 D38 1 -0.56158 0.21210 0.20946 -0.19467 -0.16904 R2 D58 R1 A22 D36 1 -0.16525 -0.16406 0.14677 -0.14361 -0.14314 RFO step: Lambda0=1.572250213D-07 Lambda=-5.96066398D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.814 Iteration 1 RMS(Cart)= 0.04693463 RMS(Int)= 0.00162919 Iteration 2 RMS(Cart)= 0.00151976 RMS(Int)= 0.00088735 Iteration 3 RMS(Cart)= 0.00000239 RMS(Int)= 0.00088735 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00088735 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62413 -0.00023 0.00000 0.00853 0.00884 2.63298 R2 2.66050 0.00022 0.00000 0.00128 0.00149 2.66198 R3 2.05215 0.00002 0.00000 -0.00121 -0.00121 2.05094 R4 2.05865 0.00003 0.00000 0.00623 0.00623 2.06488 R5 2.85345 0.00017 0.00000 0.01036 0.00988 2.86332 R6 4.03722 -0.00007 0.00000 -0.20110 -0.20119 3.83603 R7 2.62269 -0.00013 0.00000 -0.01040 -0.01054 2.61215 R8 2.05805 0.00000 0.00000 -0.00374 -0.00374 2.05431 R9 2.85280 0.00011 0.00000 -0.00179 -0.00214 2.85066 R10 2.05236 0.00001 0.00000 0.00211 0.00211 2.05447 R11 2.09971 0.00004 0.00000 -0.00048 -0.00048 2.09923 R12 2.08949 0.00000 0.00000 -0.00331 -0.00399 2.08550 R13 2.91594 -0.00028 0.00000 -0.00018 -0.00028 2.91566 R14 5.19812 0.00012 0.00000 -0.13417 -0.13371 5.06441 R15 2.09979 0.00001 0.00000 0.00045 0.00045 2.10024 R16 2.08977 -0.00014 0.00000 -0.00213 -0.00223 2.08754 R17 5.20897 0.00013 0.00000 -0.01843 -0.01811 5.19086 R18 2.64487 -0.00044 0.00000 -0.00210 -0.00179 2.64308 R19 2.02802 -0.00023 0.00000 -0.01038 -0.01038 2.01765 R20 2.66921 -0.00119 0.00000 -0.05318 -0.05295 2.61626 R21 2.07335 -0.00005 0.00000 -0.00183 -0.00183 2.07153 R22 2.07451 -0.00001 0.00000 0.00133 0.00133 2.07584 R23 2.74519 -0.00011 0.00000 0.00146 0.00101 2.74620 R24 2.74811 -0.00069 0.00000 -0.01943 -0.01968 2.72843 R25 2.02859 -0.00002 0.00000 0.00800 0.00800 2.03659 R26 2.66819 -0.00031 0.00000 0.00785 0.00793 2.67611 A1 2.06031 -0.00005 0.00000 -0.00592 -0.00593 2.05438 A2 2.10970 0.00002 0.00000 0.00019 0.00021 2.10992 A3 2.09704 0.00003 0.00000 0.00250 0.00230 2.09933 A4 2.09567 -0.00002 0.00000 -0.02314 -0.02447 2.07120 A5 2.09487 0.00004 0.00000 -0.01093 -0.01258 2.08229 A6 1.70548 -0.00014 0.00000 0.05286 0.05346 1.75894 A7 2.01444 0.00003 0.00000 0.00141 0.00085 2.01529 A8 1.71381 0.00004 0.00000 0.01115 0.01179 1.72560 A9 1.66252 -0.00001 0.00000 0.01330 0.01282 1.67534 A10 2.09735 -0.00003 0.00000 0.01080 0.00881 2.10617 A11 2.09528 0.00004 0.00000 0.02966 0.02729 2.12257 A12 2.01629 0.00002 0.00000 0.00281 0.00062 2.01690 A13 2.06049 -0.00001 0.00000 0.00672 0.00633 2.06681 A14 2.09688 -0.00001 0.00000 -0.00439 -0.00423 2.09265 A15 2.10993 0.00002 0.00000 -0.00011 -0.00002 2.10991 A16 1.87894 -0.00001 0.00000 -0.00283 -0.00281 1.87613 A17 1.93906 -0.00002 0.00000 -0.01250 -0.01252 1.92654 A18 1.96840 0.00005 0.00000 0.00169 0.00149 1.96989 A19 1.83963 0.00001 0.00000 0.01061 0.01070 1.85034 A20 1.90608 0.00002 0.00000 0.00235 0.00259 1.90867 A21 1.92632 -0.00005 0.00000 0.00145 0.00128 1.92760 A22 1.34635 -0.00004 0.00000 -0.00381 -0.00437 1.34198 A23 1.96934 -0.00002 0.00000 -0.00193 -0.00216 1.96718 A24 1.87957 0.00005 0.00000 0.02298 0.02303 1.90260 A25 1.93718 -0.00003 0.00000 -0.02791 -0.02742 1.90975 A26 1.90645 -0.00002 0.00000 -0.00879 -0.00853 1.89791 A27 1.92691 0.00001 0.00000 0.02311 0.02239 1.94930 A28 1.83892 0.00001 0.00000 -0.00771 -0.00728 1.83164 A29 1.34689 -0.00007 0.00000 0.03528 0.03433 1.38122 A30 1.74015 -0.00002 0.00000 -0.03212 -0.03158 1.70856 A31 0.96661 0.00001 0.00000 -0.04280 -0.04018 0.92642 A32 2.54541 -0.00021 0.00000 0.01291 0.01279 2.55820 A33 2.30049 0.00003 0.00000 0.02304 0.02009 2.32057 A34 1.90589 0.00023 0.00000 0.01277 0.01198 1.91787 A35 1.94964 -0.00020 0.00000 0.01568 0.01408 1.96373 A36 2.03121 0.00002 0.00000 -0.00078 -0.00079 2.03042 A37 1.88676 -0.00006 0.00000 -0.00463 -0.00466 1.88210 A38 1.88578 -0.00006 0.00000 0.00566 0.00573 1.89151 A39 1.89779 -0.00004 0.00000 0.00683 0.00718 1.90497 A40 1.89677 -0.00004 0.00000 -0.01145 -0.01119 1.88558 A41 1.85818 0.00020 0.00000 0.00500 0.00429 1.86247 A42 0.88690 0.00001 0.00000 0.02853 0.02931 0.91621 A43 1.88346 0.00004 0.00000 0.02001 0.01880 1.90226 A44 1.53785 -0.00003 0.00000 0.06828 0.07038 1.60822 A45 1.77994 -0.00007 0.00000 0.00858 0.00969 1.78963 A46 1.73484 0.00002 0.00000 0.04640 0.04635 1.78119 A47 0.97552 0.00000 0.00000 -0.01828 -0.01555 0.95997 A48 2.55243 -0.00005 0.00000 -0.00200 -0.00408 2.54835 A49 2.29645 0.00004 0.00000 -0.05460 -0.05626 2.24019 A50 1.90607 0.00001 0.00000 -0.00845 -0.00981 1.89625 A51 1.94676 -0.00003 0.00000 0.00820 0.00537 1.95213 A52 1.87104 -0.00043 0.00000 -0.01864 -0.01880 1.85224 A53 1.86990 -0.00003 0.00000 0.00404 0.00409 1.87399 D1 2.95619 -0.00010 0.00000 0.04186 0.04100 2.99719 D2 -0.61874 0.00003 0.00000 -0.04362 -0.04333 -0.66207 D3 1.13822 -0.00006 0.00000 0.00183 0.00125 1.13947 D4 0.00639 -0.00006 0.00000 0.06061 0.05982 0.06621 D5 2.71465 0.00007 0.00000 -0.02488 -0.02451 2.69014 D6 -1.81158 -0.00002 0.00000 0.02057 0.02007 -1.79151 D7 0.00250 0.00005 0.00000 0.06220 0.06159 0.06409 D8 -2.95026 0.00003 0.00000 0.04911 0.04897 -2.90129 D9 2.95374 0.00001 0.00000 0.04334 0.04265 2.99639 D10 0.00098 -0.00001 0.00000 0.03025 0.03003 0.03102 D11 -1.51712 -0.00008 0.00000 0.04573 0.04576 -1.47136 D12 2.76008 -0.00008 0.00000 0.04129 0.04119 2.80127 D13 0.58676 -0.00003 0.00000 0.04779 0.04801 0.63477 D14 1.21043 0.00003 0.00000 -0.04166 -0.04188 1.16855 D15 -0.79557 0.00003 0.00000 -0.04609 -0.04645 -0.84201 D16 -2.96888 0.00008 0.00000 -0.03960 -0.03963 -3.00851 D17 2.98481 0.00008 0.00000 -0.02215 -0.02191 2.96289 D18 0.97882 0.00008 0.00000 -0.02658 -0.02648 0.95233 D19 -1.19450 0.00013 0.00000 -0.02008 -0.01966 -1.21416 D20 -2.53030 -0.00002 0.00000 0.00362 0.00384 -2.52646 D21 -1.00160 -0.00002 0.00000 0.05935 0.06021 -0.94138 D22 2.95322 -0.00007 0.00000 0.08500 0.08415 3.03737 D23 1.00496 -0.00002 0.00000 0.06149 0.06115 1.06611 D24 1.62300 0.00003 0.00000 0.01145 0.01136 1.63436 D25 -3.13148 0.00003 0.00000 0.06719 0.06773 -3.06375 D26 0.82333 -0.00002 0.00000 0.09284 0.09167 0.91500 D27 -1.12492 0.00003 0.00000 0.06933 0.06866 -1.05626 D28 -0.41315 -0.00001 0.00000 0.00529 0.00549 -0.40766 D29 1.11556 -0.00001 0.00000 0.06103 0.06186 1.17742 D30 -1.21281 -0.00006 0.00000 0.08668 0.08580 -1.12701 D31 3.12212 -0.00001 0.00000 0.06317 0.06280 -3.09827 D32 -2.94844 0.00001 0.00000 0.04056 0.04121 -2.90723 D33 0.00285 0.00002 0.00000 0.05328 0.05349 0.05634 D34 0.61554 -0.00007 0.00000 -0.07716 -0.07730 0.53823 D35 -2.71637 -0.00005 0.00000 -0.06444 -0.06502 -2.78139 D36 -0.58765 0.00002 0.00000 0.07966 0.07981 -0.50783 D37 1.51769 0.00002 0.00000 0.08306 0.08351 1.60120 D38 -2.76099 0.00004 0.00000 0.07220 0.07303 -2.68796 D39 2.95755 -0.00003 0.00000 -0.03431 -0.03451 2.92304 D40 -1.22030 -0.00004 0.00000 -0.03090 -0.03082 -1.25111 D41 0.78420 -0.00002 0.00000 -0.04177 -0.04129 0.74291 D42 -0.71857 -0.00002 0.00000 0.03693 0.03676 -0.68181 D43 -2.74888 -0.00001 0.00000 0.04049 0.04034 -2.70854 D44 1.47834 -0.00001 0.00000 0.03099 0.03049 1.50882 D45 0.00113 0.00003 0.00000 -0.06473 -0.06469 -0.06356 D46 -2.08878 0.00000 0.00000 -0.08645 -0.08649 -2.17527 D47 2.18008 0.00000 0.00000 -0.08508 -0.08526 2.09482 D48 2.08940 0.00006 0.00000 -0.06561 -0.06551 2.02389 D49 -0.00051 0.00003 0.00000 -0.08733 -0.08731 -0.08782 D50 -2.01483 0.00003 0.00000 -0.08597 -0.08608 -2.10091 D51 -2.17914 0.00006 0.00000 -0.05065 -0.05032 -2.22947 D52 2.01413 0.00003 0.00000 -0.07237 -0.07212 1.94201 D53 -0.00019 0.00003 0.00000 -0.07100 -0.07089 -0.07109 D54 0.59442 0.00007 0.00000 -0.00488 -0.00505 0.58937 D55 -1.24697 0.00003 0.00000 0.00796 0.00711 -1.23986 D56 2.68962 -0.00001 0.00000 0.10657 0.10772 2.79734 D57 1.33575 0.00001 0.00000 0.11828 0.11850 1.45426 D58 0.72791 -0.00008 0.00000 0.04685 0.04666 0.77456 D59 -1.46927 -0.00005 0.00000 0.05276 0.05337 -1.41590 D60 2.75761 -0.00003 0.00000 0.05578 0.05631 2.81393 D61 1.23480 0.00008 0.00000 -0.01785 -0.02002 1.21478 D62 -2.69690 0.00013 0.00000 0.05668 0.05705 -2.63985 D63 -1.34478 -0.00006 0.00000 0.00444 0.00343 -1.34135 D64 -0.89715 -0.00006 0.00000 -0.04570 -0.04577 -0.94292 D65 0.00549 -0.00004 0.00000 -0.00353 -0.00238 0.00311 D66 0.91652 -0.00004 0.00000 0.04277 0.04002 0.95654 D67 -2.81880 0.00000 0.00000 -0.06145 -0.06152 -2.88033 D68 -1.79884 -0.00004 0.00000 0.05897 0.05988 -1.73895 D69 -0.89619 -0.00002 0.00000 0.10114 0.10327 -0.79292 D70 0.01484 -0.00001 0.00000 0.14744 0.14568 0.16051 D71 2.56270 0.00002 0.00000 0.04322 0.04413 2.60683 D72 1.92205 -0.00012 0.00000 -0.05266 -0.05302 1.86903 D73 2.82469 -0.00010 0.00000 -0.01049 -0.00963 2.81507 D74 -2.54746 -0.00009 0.00000 0.03582 0.03278 -2.51469 D75 0.00040 -0.00006 0.00000 -0.06841 -0.06877 -0.06837 D76 2.45639 0.00011 0.00000 0.00511 0.00421 2.46060 D77 -0.09539 0.00002 0.00000 0.03546 0.03565 -0.05974 D78 -2.78229 -0.00009 0.00000 -0.05498 -0.05481 -2.83710 D79 -2.17287 -0.00003 0.00000 -0.05544 -0.05535 -2.22821 D80 1.89040 0.00002 0.00000 -0.05590 -0.05600 1.83439 D81 -0.15036 -0.00003 0.00000 -0.04860 -0.04881 -0.19918 D82 2.17369 0.00003 0.00000 0.00965 0.00971 2.18340 D83 -1.89091 -0.00001 0.00000 0.00486 0.00512 -1.88579 D84 0.15053 0.00003 0.00000 0.00973 0.01012 0.16065 D85 -1.89501 0.00002 0.00000 0.04835 0.04915 -1.84586 D86 -2.45960 0.00007 0.00000 -0.05273 -0.05304 -2.51264 D87 0.09489 0.00004 0.00000 0.07172 0.07111 0.16600 D88 2.76979 0.00009 0.00000 -0.03211 -0.03410 2.73569 Item Value Threshold Converged? Maximum Force 0.001194 0.000450 NO RMS Force 0.000139 0.000300 YES Maximum Displacement 0.183918 0.001800 NO RMS Displacement 0.046853 0.001200 NO Predicted change in Energy=-1.152374D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.648739 -1.315463 -1.613156 2 6 0 -2.255920 -1.312687 -1.576212 3 6 0 -3.542185 1.078614 -1.538832 4 6 0 -4.308009 -0.072059 -1.552890 5 1 0 -4.207535 -2.237727 -1.490354 6 1 0 -1.732034 -2.267125 -1.483722 7 1 0 -3.984951 2.036321 -1.277043 8 1 0 -5.376148 -0.034077 -1.353894 9 6 0 -1.496918 -0.220493 -2.302071 10 1 0 -1.396382 -0.532482 -3.363472 11 1 0 -0.468624 -0.140879 -1.909384 12 6 0 -2.206383 1.148034 -2.236257 13 1 0 -2.357657 1.522026 -3.271853 14 1 0 -1.575752 1.911652 -1.746858 15 6 0 -2.613393 0.616805 0.442217 16 6 0 -3.778390 -0.967802 1.594094 17 6 0 -1.927127 -0.592755 0.293077 18 1 0 -2.307923 1.638346 0.386470 19 1 0 -3.794810 -1.065974 2.685770 20 1 0 -4.628401 -1.404871 1.052684 21 1 0 -0.864517 -0.753114 0.211724 22 8 0 -2.546227 -1.568526 1.111633 23 8 0 -3.712633 0.436314 1.264311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393312 0.000000 3 C 2.397599 2.715547 0.000000 4 C 1.408659 2.398076 1.382293 0.000000 5 H 1.085313 2.161451 3.382774 2.168899 0.000000 6 H 2.143869 1.092686 3.804426 3.385077 2.475685 7 H 3.385330 3.780860 1.087095 2.150750 4.285152 8 H 2.166358 3.379362 2.153068 1.087181 2.498069 9 C 2.510757 1.515204 2.540342 2.912995 3.474991 10 H 2.958003 2.131156 3.244906 3.459446 3.784048 11 H 3.403018 2.162999 3.327349 3.856514 4.307182 12 C 2.921894 2.548188 1.508505 2.524371 4.003044 13 H 3.531220 3.304716 2.145480 3.049560 4.553189 14 H 3.837893 3.299714 2.145714 3.382006 4.920307 15 C 3.005021 2.815098 2.236175 2.706789 3.797955 16 C 3.228641 3.533794 3.749512 3.314568 3.363137 17 C 2.668329 2.029938 2.959355 3.057339 3.329688 18 H 3.810680 3.544492 2.354462 3.269090 4.706903 19 H 4.308636 4.538011 4.744506 4.383774 4.356989 20 H 2.841554 3.542352 3.750135 2.944155 2.708840 21 H 3.376140 2.333633 3.686406 3.928784 4.034466 22 O 2.950263 2.715556 3.876113 3.527460 3.158815 23 O 3.369365 3.639998 2.880835 2.923959 3.870866 6 7 8 9 10 6 H 0.000000 7 H 4.861892 0.000000 8 H 4.275854 2.495572 0.000000 9 C 2.216681 3.512009 3.997776 0.000000 10 H 2.579750 4.201503 4.486128 1.110863 0.000000 11 H 2.509645 4.183851 4.940016 1.103598 1.768746 12 C 3.529112 2.207362 3.496192 1.542900 2.179645 13 H 4.236329 2.625234 3.900168 2.172032 2.270120 14 H 4.189969 2.457745 4.287574 2.204659 2.935883 15 C 3.578139 2.617642 3.358940 3.078750 4.157552 16 C 3.917749 4.160631 3.480705 4.576428 5.517330 17 C 2.449201 3.689439 3.862691 2.656775 3.695358 18 H 4.368292 2.395430 3.903828 3.367680 4.427807 19 H 4.804422 5.036295 4.459185 5.556411 6.529196 20 H 3.945348 4.205169 2.868766 4.739548 5.541610 21 H 2.432972 4.442352 4.829388 2.646278 3.621269 22 O 2.808348 4.557480 4.054850 3.817280 4.735198 23 O 4.333940 3.015403 3.137443 4.249691 5.264975 11 12 13 14 15 11 H 0.000000 12 C 2.188138 0.000000 13 H 2.861821 1.111401 0.000000 14 H 2.337740 1.104681 1.757496 0.000000 15 C 3.271718 2.760812 3.831337 2.746885 0.000000 16 C 4.890062 4.649683 5.647581 4.929993 2.279258 17 C 2.679972 3.083158 4.167299 3.249131 1.398656 18 H 3.437965 2.670096 3.660510 2.271973 1.067692 19 H 5.747586 5.625947 6.652550 5.782618 3.043193 20 H 5.260728 4.816702 5.694262 5.306168 2.918921 21 H 2.242914 3.377512 4.420525 3.382733 2.233467 22 O 3.934610 4.324762 5.366752 4.606999 2.286548 23 O 4.574831 3.876765 4.857110 3.976181 1.384465 16 17 18 19 20 16 C 0.000000 17 C 2.293574 0.000000 18 H 3.226862 2.265291 0.000000 19 H 1.096204 3.071996 3.848501 0.000000 20 H 1.098486 2.921201 3.884537 1.864590 0.000000 21 H 3.232289 1.077717 2.798757 3.847779 3.911371 22 O 1.453225 1.416139 3.296465 2.071092 2.089427 23 O 1.443823 2.278226 2.046630 2.069823 2.067216 21 22 23 21 H 0.000000 22 O 2.074339 0.000000 23 O 3.261050 2.324478 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 -0.544646 -0.528814 1.518619 2 6 0 -0.853760 -1.318968 0.413439 3 6 0 -1.129169 1.372472 0.179991 4 6 0 -0.652103 0.868423 1.375430 5 1 0 -0.050719 -0.953640 2.386642 6 1 0 -0.646197 -2.390717 0.460706 7 1 0 -1.026980 2.428537 -0.056783 8 1 0 -0.213443 1.525104 2.122631 9 6 0 -2.004232 -0.917217 -0.487036 10 1 0 -2.937579 -1.313345 -0.033206 11 1 0 -1.911814 -1.408347 -1.470997 12 6 0 -2.126958 0.611364 -0.657098 13 1 0 -3.154082 0.921595 -0.367294 14 1 0 -2.025733 0.913861 -1.714722 15 6 0 0.611782 0.621131 -1.005357 16 6 0 2.388805 0.082479 0.316408 17 6 0 0.620793 -0.770883 -0.869505 18 1 0 0.216757 1.277028 -1.749482 19 1 0 3.437226 0.097812 -0.003346 20 1 0 2.207441 0.167980 1.396440 21 1 0 0.325350 -1.515118 -1.590824 22 8 0 1.792800 -1.150072 -0.170889 23 8 0 1.696787 1.166239 -0.340250 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9570560 1.0891080 1.0007089 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.8833788180 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex2\exo\endo ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998550 0.050166 -0.001017 -0.019490 Ang= 6.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.495966455412E-02 A.U. after 16 cycles NFock= 15 Conv=0.80D-08 -V/T= 0.9999 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 -0.003966905 0.001757657 0.001263680 2 6 0.001986944 -0.000128624 -0.000032441 3 6 0.001999864 0.000182028 0.003336553 4 6 -0.000164827 -0.002810048 -0.002520956 5 1 0.000135120 0.000149745 -0.000405752 6 1 0.001050974 0.000703617 0.000285162 7 1 -0.000895764 0.000358857 -0.001532639 8 1 -0.000024203 0.000057539 -0.000629456 9 6 -0.000492538 -0.000208725 -0.000183616 10 1 0.000237743 0.000454279 0.000143264 11 1 0.001523152 0.000640134 -0.000967649 12 6 -0.002341966 -0.000802438 -0.000777986 13 1 -0.001521129 0.000004842 0.000641684 14 1 0.002817529 -0.000612031 -0.000404992 15 6 0.006098329 0.007655332 -0.007082178 16 6 -0.002051939 -0.009433849 0.003048470 17 6 0.005985598 -0.003594086 -0.004216315 18 1 0.001580649 0.002255389 0.000744722 19 1 -0.000107321 -0.000080933 0.000750800 20 1 -0.000141957 -0.001110118 0.000243359 21 1 0.000190982 -0.001928541 0.001115384 22 8 -0.002024945 0.000016683 0.000740632 23 8 -0.009873390 0.006473291 0.006440271 ------------------------------------------------------------------- Cartesian Forces: Max 0.009873390 RMS 0.002941767 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013801054 RMS 0.001638984 Search for a saddle point. Step number 41 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 14 26 34 40 41 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.21761 -0.00772 0.00087 0.00187 0.00476 Eigenvalues --- 0.00995 0.01075 0.01215 0.01459 0.01736 Eigenvalues --- 0.01845 0.01954 0.02076 0.02159 0.02298 Eigenvalues --- 0.02459 0.02890 0.03010 0.03159 0.03631 Eigenvalues --- 0.03749 0.04096 0.04328 0.04551 0.04842 Eigenvalues --- 0.05515 0.05726 0.06014 0.06275 0.06956 Eigenvalues --- 0.07214 0.07738 0.08128 0.08730 0.09465 Eigenvalues --- 0.10086 0.10610 0.10943 0.13842 0.15995 Eigenvalues --- 0.19061 0.19328 0.20346 0.21868 0.22426 Eigenvalues --- 0.22873 0.23799 0.23978 0.25089 0.26395 Eigenvalues --- 0.26921 0.27657 0.27898 0.28136 0.28472 Eigenvalues --- 0.28791 0.32542 0.34872 0.41966 0.44870 Eigenvalues --- 0.49546 0.55616 0.67358 Eigenvectors required to have negative eigenvalues: R6 R18 R7 A29 D38 1 -0.56990 0.21060 0.20679 -0.18920 -0.17085 R2 D58 R1 A22 D36 1 -0.16771 -0.16024 0.14664 -0.14310 -0.14261 RFO step: Lambda0=3.264282021D-05 Lambda=-8.02113167D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.665 Iteration 1 RMS(Cart)= 0.04734271 RMS(Int)= 0.00138433 Iteration 2 RMS(Cart)= 0.00161509 RMS(Int)= 0.00067764 Iteration 3 RMS(Cart)= 0.00000162 RMS(Int)= 0.00067764 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00067764 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63298 0.00306 0.00000 0.00146 0.00118 2.63416 R2 2.66198 -0.00221 0.00000 0.00014 -0.00009 2.66189 R3 2.05094 -0.00024 0.00000 -0.00077 -0.00077 2.05017 R4 2.06488 -0.00009 0.00000 -0.00103 -0.00103 2.06385 R5 2.86332 0.00011 0.00000 0.00231 0.00284 2.86616 R6 3.83603 0.00044 0.00000 -0.02095 -0.02092 3.81511 R7 2.61215 0.00117 0.00000 -0.00763 -0.00757 2.60459 R8 2.05431 0.00031 0.00000 -0.00029 -0.00029 2.05403 R9 2.85066 -0.00011 0.00000 -0.00880 -0.00869 2.84197 R10 2.05447 -0.00009 0.00000 0.00018 0.00018 2.05466 R11 2.09923 -0.00024 0.00000 -0.00191 -0.00191 2.09731 R12 2.08550 0.00067 0.00000 0.00859 0.00827 2.09377 R13 2.91566 0.00032 0.00000 -0.00457 -0.00492 2.91074 R14 5.06441 0.00063 0.00000 -0.15291 -0.15314 4.91128 R15 2.10024 -0.00039 0.00000 0.00102 0.00102 2.10126 R16 2.08754 0.00228 0.00000 0.00794 0.00867 2.09621 R17 5.19086 0.00008 0.00000 0.15976 0.15956 5.35042 R18 2.64308 0.00597 0.00000 0.00889 0.00901 2.65209 R19 2.01765 0.00257 0.00000 0.00493 0.00493 2.02258 R20 2.61626 0.01380 0.00000 0.06083 0.06067 2.67693 R21 2.07153 0.00076 0.00000 0.00150 0.00150 2.07303 R22 2.07584 0.00043 0.00000 -0.00059 -0.00059 2.07525 R23 2.74620 0.00171 0.00000 -0.01168 -0.01128 2.73492 R24 2.72843 0.00999 0.00000 0.05280 0.05317 2.78160 R25 2.03659 0.00039 0.00000 0.00231 0.00231 2.03890 R26 2.67611 0.00379 0.00000 0.00160 0.00144 2.67756 A1 2.05438 0.00056 0.00000 0.00710 0.00658 2.06096 A2 2.10992 -0.00017 0.00000 -0.00222 -0.00198 2.10793 A3 2.09933 -0.00024 0.00000 -0.00171 -0.00158 2.09776 A4 2.07120 0.00036 0.00000 -0.00352 -0.00353 2.06767 A5 2.08229 -0.00076 0.00000 -0.00043 0.00021 2.08250 A6 1.75894 0.00119 0.00000 0.03172 0.03107 1.79002 A7 2.01529 0.00012 0.00000 0.01041 0.00979 2.02509 A8 1.72560 -0.00078 0.00000 -0.01367 -0.01273 1.71286 A9 1.67534 0.00008 0.00000 -0.03219 -0.03253 1.64281 A10 2.10617 0.00008 0.00000 0.00423 0.00399 2.11016 A11 2.12257 -0.00059 0.00000 -0.01155 -0.01124 2.11133 A12 2.01690 0.00016 0.00000 0.00330 0.00312 2.02003 A13 2.06681 -0.00003 0.00000 -0.00408 -0.00421 2.06261 A14 2.09265 0.00005 0.00000 -0.00107 -0.00100 2.09165 A15 2.10991 -0.00006 0.00000 0.00404 0.00404 2.11395 A16 1.87613 0.00031 0.00000 0.01312 0.01326 1.88939 A17 1.92654 0.00004 0.00000 -0.00185 -0.00163 1.92490 A18 1.96989 -0.00051 0.00000 -0.00906 -0.00962 1.96027 A19 1.85034 -0.00050 0.00000 -0.01743 -0.01756 1.83278 A20 1.90867 -0.00018 0.00000 0.00913 0.00979 1.91846 A21 1.92760 0.00081 0.00000 0.00589 0.00564 1.93324 A22 1.34198 -0.00004 0.00000 0.02559 0.02509 1.36706 A23 1.96718 0.00073 0.00000 0.01433 0.01401 1.98119 A24 1.90260 -0.00134 0.00000 -0.04443 -0.04469 1.85791 A25 1.90975 0.00119 0.00000 0.05226 0.05270 1.96245 A26 1.89791 0.00031 0.00000 0.00639 0.00717 1.90509 A27 1.94930 -0.00125 0.00000 -0.04620 -0.04653 1.90277 A28 1.83164 0.00030 0.00000 0.01658 0.01690 1.84854 A29 1.38122 0.00044 0.00000 -0.03736 -0.03829 1.34293 A30 1.70856 -0.00099 0.00000 -0.07041 -0.06971 1.63885 A31 0.92642 0.00095 0.00000 0.05915 0.05956 0.98598 A32 2.55820 0.00184 0.00000 0.04740 0.04623 2.60443 A33 2.32057 -0.00026 0.00000 0.01196 0.01271 2.33328 A34 1.91787 -0.00102 0.00000 0.00465 0.00495 1.92283 A35 1.96373 0.00090 0.00000 -0.01056 -0.01205 1.95168 A36 2.03042 -0.00036 0.00000 0.00356 0.00357 2.03399 A37 1.88210 0.00044 0.00000 0.00758 0.00793 1.89003 A38 1.89151 0.00016 0.00000 -0.01251 -0.01239 1.87912 A39 1.90497 -0.00047 0.00000 -0.00233 -0.00276 1.90221 A40 1.88558 0.00125 0.00000 0.01239 0.01225 1.89782 A41 1.86247 -0.00113 0.00000 -0.01019 -0.01011 1.85237 A42 0.91621 0.00004 0.00000 0.02968 0.02995 0.94615 A43 1.90226 0.00020 0.00000 0.02089 0.01935 1.92161 A44 1.60822 -0.00030 0.00000 0.01022 0.01021 1.61844 A45 1.78963 0.00065 0.00000 -0.00670 -0.00478 1.78485 A46 1.78119 -0.00010 0.00000 0.05319 0.05306 1.83425 A47 0.95997 0.00022 0.00000 -0.04055 -0.04099 0.91899 A48 2.54835 0.00091 0.00000 -0.01946 -0.02051 2.52784 A49 2.24019 0.00049 0.00000 0.00220 0.00263 2.24282 A50 1.89625 -0.00065 0.00000 -0.01160 -0.01243 1.88382 A51 1.95213 -0.00014 0.00000 -0.00862 -0.00873 1.94340 A52 1.85224 0.00459 0.00000 0.02580 0.02465 1.87689 A53 1.87399 -0.00174 0.00000 -0.02229 -0.02307 1.85093 D1 2.99719 0.00056 0.00000 -0.01036 -0.01035 2.98684 D2 -0.66207 0.00003 0.00000 0.00619 0.00621 -0.65586 D3 1.13947 0.00062 0.00000 -0.01263 -0.01330 1.12617 D4 0.06621 -0.00016 0.00000 -0.02703 -0.02694 0.03927 D5 2.69014 -0.00069 0.00000 -0.01047 -0.01039 2.67975 D6 -1.79151 -0.00011 0.00000 -0.02929 -0.02989 -1.82140 D7 0.06409 -0.00098 0.00000 -0.00581 -0.00605 0.05804 D8 -2.90129 -0.00072 0.00000 0.00084 0.00072 -2.90057 D9 2.99639 -0.00025 0.00000 0.01068 0.01038 3.00678 D10 0.03102 0.00000 0.00000 0.01733 0.01715 0.04817 D11 -1.47136 0.00070 0.00000 -0.03940 -0.03950 -1.51086 D12 2.80127 0.00110 0.00000 -0.02506 -0.02514 2.77613 D13 0.63477 0.00038 0.00000 -0.02471 -0.02426 0.61051 D14 1.16855 0.00026 0.00000 -0.02723 -0.02708 1.14147 D15 -0.84201 0.00066 0.00000 -0.01289 -0.01271 -0.85473 D16 -3.00851 -0.00006 0.00000 -0.01254 -0.01184 -3.02034 D17 2.96289 -0.00054 0.00000 -0.05690 -0.05619 2.90670 D18 0.95233 -0.00015 0.00000 -0.04256 -0.04183 0.91050 D19 -1.21416 -0.00087 0.00000 -0.04221 -0.04095 -1.25511 D20 -2.52646 0.00047 0.00000 0.00990 0.01002 -2.51644 D21 -0.94138 0.00020 0.00000 0.07322 0.07384 -0.86755 D22 3.03737 -0.00027 0.00000 0.05814 0.05815 3.09551 D23 1.06611 -0.00014 0.00000 0.06532 0.06521 1.13132 D24 1.63436 -0.00003 0.00000 0.00847 0.00863 1.64299 D25 -3.06375 -0.00029 0.00000 0.07179 0.07245 -2.99130 D26 0.91500 -0.00076 0.00000 0.05671 0.05676 0.97176 D27 -1.05626 -0.00063 0.00000 0.06389 0.06382 -0.99243 D28 -0.40766 -0.00002 0.00000 0.00780 0.00774 -0.39991 D29 1.17742 -0.00028 0.00000 0.07111 0.07156 1.24899 D30 -1.12701 -0.00076 0.00000 0.05604 0.05587 -1.07114 D31 -3.09827 -0.00063 0.00000 0.06321 0.06294 -3.03533 D32 -2.90723 -0.00024 0.00000 0.00178 0.00178 -2.90545 D33 0.05634 -0.00048 0.00000 -0.00548 -0.00563 0.05071 D34 0.53823 0.00111 0.00000 0.01706 0.01704 0.55527 D35 -2.78139 0.00087 0.00000 0.00979 0.00964 -2.77175 D36 -0.50783 -0.00047 0.00000 -0.03370 -0.03379 -0.54162 D37 1.60120 -0.00053 0.00000 -0.04709 -0.04663 1.55457 D38 -2.68796 -0.00027 0.00000 -0.02341 -0.02397 -2.71193 D39 2.92304 0.00082 0.00000 -0.01948 -0.01958 2.90346 D40 -1.25111 0.00076 0.00000 -0.03287 -0.03242 -1.28353 D41 0.74291 0.00102 0.00000 -0.00919 -0.00976 0.73316 D42 -0.68181 0.00009 0.00000 0.00660 0.00686 -0.67495 D43 -2.70854 -0.00002 0.00000 0.00173 0.00175 -2.70678 D44 1.50882 0.00005 0.00000 -0.00216 -0.00265 1.50617 D45 -0.06356 -0.00054 0.00000 0.03283 0.03282 -0.03073 D46 -2.17527 0.00046 0.00000 0.07523 0.07530 -2.09997 D47 2.09482 0.00062 0.00000 0.07729 0.07670 2.17152 D48 2.02389 -0.00060 0.00000 0.04981 0.05004 2.07393 D49 -0.08782 0.00041 0.00000 0.09220 0.09252 0.00470 D50 -2.10091 0.00056 0.00000 0.09426 0.09392 -2.00700 D51 -2.22947 -0.00084 0.00000 0.03745 0.03776 -2.19171 D52 1.94201 0.00016 0.00000 0.07984 0.08024 2.02224 D53 -0.07109 0.00032 0.00000 0.08190 0.08163 0.01054 D54 0.58937 -0.00016 0.00000 -0.01602 -0.01560 0.57378 D55 -1.23986 -0.00049 0.00000 -0.00367 -0.00401 -1.24387 D56 2.79734 -0.00111 0.00000 0.02055 0.02105 2.81839 D57 1.45426 -0.00022 0.00000 0.08611 0.08549 1.53975 D58 0.77456 -0.00006 0.00000 0.00343 0.00425 0.77882 D59 -1.41590 -0.00098 0.00000 -0.02066 -0.01828 -1.43418 D60 2.81393 -0.00089 0.00000 -0.01449 -0.01278 2.80115 D61 1.21478 -0.00021 0.00000 0.04022 0.04074 1.25552 D62 -2.63985 -0.00022 0.00000 0.08785 0.08596 -2.55389 D63 -1.34135 0.00123 0.00000 0.11328 0.11550 -1.22585 D64 -0.94292 0.00050 0.00000 -0.03883 -0.03937 -0.98230 D65 0.00311 0.00053 0.00000 0.00726 0.00746 0.01057 D66 0.95654 0.00058 0.00000 -0.00296 -0.00413 0.95241 D67 -2.88033 -0.00003 0.00000 -0.03555 -0.03696 -2.91729 D68 -1.73895 0.00001 0.00000 -0.03935 -0.03863 -1.77759 D69 -0.79292 0.00003 0.00000 0.00674 0.00820 -0.78472 D70 0.16051 0.00009 0.00000 -0.00348 -0.00339 0.15712 D71 2.60683 -0.00053 0.00000 -0.03606 -0.03622 2.57061 D72 1.86903 0.00084 0.00000 -0.05253 -0.05063 1.81841 D73 2.81507 0.00087 0.00000 -0.00645 -0.00379 2.81128 D74 -2.51469 0.00092 0.00000 -0.01667 -0.01538 -2.53007 D75 -0.06837 0.00031 0.00000 -0.04925 -0.04821 -0.11658 D76 2.46060 -0.00124 0.00000 -0.07527 -0.07681 2.38379 D77 -0.05974 0.00014 0.00000 0.01180 0.01195 -0.04779 D78 -2.83710 0.00101 0.00000 -0.00410 -0.00335 -2.84044 D79 -2.22821 0.00013 0.00000 -0.04696 -0.04700 -2.27521 D80 1.83439 0.00059 0.00000 -0.05502 -0.05505 1.77935 D81 -0.19918 -0.00004 0.00000 -0.06291 -0.06260 -0.26177 D82 2.18340 -0.00042 0.00000 0.02672 0.02641 2.20981 D83 -1.88579 0.00006 0.00000 0.03110 0.03071 -1.85508 D84 0.16065 -0.00044 0.00000 0.02933 0.02833 0.18898 D85 -1.84586 -0.00016 0.00000 0.05472 0.05562 -1.79023 D86 -2.51264 -0.00026 0.00000 -0.03055 -0.02925 -2.54190 D87 0.16600 0.00012 0.00000 0.07044 0.07017 0.23617 D88 2.73569 -0.00008 0.00000 0.04864 0.04874 2.78443 Item Value Threshold Converged? Maximum Force 0.013801 0.000450 NO RMS Force 0.001639 0.000300 NO Maximum Displacement 0.191823 0.001800 NO RMS Displacement 0.047346 0.001200 NO Predicted change in Energy=-2.548503D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.681410 -1.282035 -1.615526 2 6 0 -2.288939 -1.306943 -1.556706 3 6 0 -3.540305 1.104342 -1.562769 4 6 0 -4.324259 -0.029121 -1.581664 5 1 0 -4.258098 -2.194319 -1.505126 6 1 0 -1.790200 -2.270814 -1.434274 7 1 0 -3.966661 2.073983 -1.318917 8 1 0 -5.394817 0.024958 -1.399576 9 6 0 -1.495822 -0.234033 -2.277971 10 1 0 -1.342064 -0.561592 -3.327176 11 1 0 -0.477036 -0.155984 -1.849494 12 6 0 -2.204764 1.133200 -2.253591 13 1 0 -2.397480 1.462899 -3.297895 14 1 0 -1.518908 1.888350 -1.817900 15 6 0 -2.627948 0.637630 0.467290 16 6 0 -3.745636 -1.031164 1.604053 17 6 0 -1.913549 -0.555620 0.279164 18 1 0 -2.359797 1.673201 0.432150 19 1 0 -3.776404 -1.148169 2.694361 20 1 0 -4.556821 -1.506379 1.036479 21 1 0 -0.848410 -0.691275 0.173388 22 8 0 -2.477092 -1.540042 1.128248 23 8 0 -3.744242 0.411007 1.309431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393936 0.000000 3 C 2.391126 2.716662 0.000000 4 C 1.408614 2.403327 1.378288 0.000000 5 H 1.084905 2.160482 3.376346 2.167560 0.000000 6 H 2.141778 1.092144 3.804084 3.386498 2.470100 7 H 3.381154 3.781793 1.086944 2.149410 4.282291 8 H 2.165786 3.383065 2.151956 1.087278 2.495688 9 C 2.512755 1.516705 2.546109 2.920084 3.474216 10 H 2.986858 2.141655 3.274253 3.496259 3.806431 11 H 3.404518 2.166431 3.324793 3.858621 4.309272 12 C 2.901891 2.539101 1.503908 2.508931 3.981050 13 H 3.466050 3.273461 2.108382 2.980613 4.477852 14 H 3.843008 3.297131 2.183073 3.406244 4.926375 15 C 3.022088 2.827164 2.274062 2.742306 3.816773 16 C 3.229976 3.491191 3.825088 3.389348 3.358949 17 C 2.691256 2.018867 2.965557 3.090535 3.371340 18 H 3.830543 3.583550 2.386819 3.288230 4.723801 19 H 4.313011 4.506588 4.822106 4.453853 4.354555 20 H 2.801750 3.450749 3.821682 3.015136 2.649953 21 H 3.402219 2.333965 3.672163 3.949706 4.086872 22 O 3.007531 2.701613 3.919791 3.610890 3.245723 23 O 3.380193 3.644722 2.961728 2.981369 3.869560 6 7 8 9 10 6 H 0.000000 7 H 4.860818 0.000000 8 H 4.273762 2.498928 0.000000 9 C 2.224177 3.514508 4.005099 0.000000 10 H 2.589468 4.227040 4.525979 1.109851 0.000000 11 H 2.523750 4.175134 4.941633 1.107975 1.759641 12 C 3.525686 2.205214 3.483386 1.540299 2.183840 13 H 4.216928 2.598482 3.828226 2.175502 2.283270 14 H 4.185620 2.504982 4.320867 2.171798 2.882951 15 C 3.574467 2.654392 3.393541 3.094828 4.182058 16 C 3.819934 4.270192 3.585662 4.557103 5.505876 17 C 2.427545 3.699182 3.908256 2.610911 3.651345 18 H 4.400368 2.410160 3.909382 3.424727 4.490280 19 H 4.717093 5.150229 4.555854 5.546240 6.521426 20 H 3.787238 4.326104 2.996930 4.687660 5.501706 21 H 2.442639 4.426863 4.863848 2.576310 3.537578 22 O 2.751793 4.611790 4.165601 3.777681 4.700687 23 O 4.305619 3.118200 3.195645 4.282630 5.311735 11 12 13 14 15 11 H 0.000000 12 C 2.193248 0.000000 13 H 2.899440 1.111940 0.000000 14 H 2.294733 1.109269 1.772931 0.000000 15 C 3.259407 2.797833 3.861451 2.831318 0.000000 16 C 4.834943 4.684034 5.662770 5.019127 2.307884 17 C 2.598935 3.058067 4.135694 3.244443 1.403426 18 H 3.478018 2.743874 3.736159 2.411661 1.070302 19 H 5.702357 5.670708 6.680287 5.888738 3.076991 20 H 5.176587 4.829504 5.680331 5.375926 2.939610 21 H 2.125207 3.325452 4.369197 3.327050 2.240340 22 O 3.844839 4.319401 5.349274 4.620798 2.280763 23 O 4.579838 3.947997 4.914030 4.112767 1.416570 16 17 18 19 20 16 C 0.000000 17 C 2.310414 0.000000 18 H 3.256915 2.278199 0.000000 19 H 1.097000 3.107172 3.883877 0.000000 20 H 1.098176 2.909356 3.911759 1.867067 0.000000 21 H 3.249038 1.078940 2.818155 3.890656 3.893794 22 O 1.447257 1.416901 3.289870 2.072314 2.082025 23 O 1.471957 2.312413 2.068681 2.085688 2.100275 21 22 23 21 H 0.000000 22 O 2.069968 0.000000 23 O 3.300221 2.333471 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 -0.559893 -0.386585 1.557460 2 6 0 -0.815390 -1.278041 0.516746 3 6 0 -1.186489 1.375372 0.067369 4 6 0 -0.719767 0.990092 1.305679 5 1 0 -0.079099 -0.722062 2.470319 6 1 0 -0.554436 -2.329376 0.655935 7 1 0 -1.122802 2.411242 -0.255685 8 1 0 -0.320093 1.718393 2.007114 9 6 0 -1.960341 -0.997165 -0.437502 10 1 0 -2.888618 -1.420843 -0.000961 11 1 0 -1.812634 -1.547912 -1.387485 12 6 0 -2.144871 0.508926 -0.702379 13 1 0 -3.166941 0.812347 -0.386597 14 1 0 -2.097233 0.692276 -1.795352 15 6 0 0.630842 0.581975 -1.045818 16 6 0 2.399232 0.073200 0.347120 17 6 0 0.613993 -0.804339 -0.827982 18 1 0 0.257493 1.212305 -1.826101 19 1 0 3.457878 0.078260 0.059629 20 1 0 2.181239 0.176165 1.418506 21 1 0 0.308957 -1.587033 -1.505075 22 8 0 1.802352 -1.152256 -0.139239 23 8 0 1.734197 1.167960 -0.378061 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9425921 1.0764002 0.9909328 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.8024322433 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex2\exo\endo ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999370 0.034628 0.004380 -0.006463 Ang= 4.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.426254176580E-02 A.U. after 17 cycles NFock= 16 Conv=0.26D-08 -V/T= 0.9999 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 -0.001646249 -0.000240916 0.000827645 2 6 0.001563508 0.000914942 -0.001085417 3 6 0.002384694 0.003251267 0.005667749 4 6 -0.001130413 -0.003323513 0.000256413 5 1 0.000007028 -0.000076307 0.000126249 6 1 0.001512024 0.000452041 -0.000559970 7 1 -0.000510908 0.000373047 -0.000876784 8 1 -0.000102907 0.000061797 -0.000595106 9 6 0.000191594 -0.003844912 -0.001159632 10 1 -0.000973448 0.000192307 -0.000093304 11 1 -0.000095272 0.000910579 -0.001371493 12 6 0.002766677 0.001031481 -0.002122445 13 1 0.001432566 0.000733316 -0.000698334 14 1 -0.003324347 0.000405375 -0.000077766 15 6 -0.006904504 0.000767178 0.003017366 16 6 0.000520530 0.007289163 -0.000698261 17 6 -0.004560975 0.004624172 0.004801843 18 1 -0.000160207 -0.000838085 -0.000343282 19 1 0.000471183 -0.000060421 -0.000646427 20 1 -0.000196635 0.001404712 0.000335910 21 1 -0.000151204 -0.001396752 0.001297158 22 8 -0.001014600 -0.004231476 0.000905685 23 8 0.009921862 -0.008398992 -0.006907797 ------------------------------------------------------------------- Cartesian Forces: Max 0.009921862 RMS 0.002799262 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011205962 RMS 0.001408569 Search for a saddle point. Step number 42 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 41 42 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.21729 -0.00206 0.00154 0.00267 0.00472 Eigenvalues --- 0.00991 0.01077 0.01220 0.01457 0.01725 Eigenvalues --- 0.01843 0.01949 0.02073 0.02165 0.02355 Eigenvalues --- 0.02463 0.02933 0.03030 0.03163 0.03629 Eigenvalues --- 0.03745 0.04056 0.04326 0.04517 0.04839 Eigenvalues --- 0.05524 0.05733 0.06036 0.06277 0.07117 Eigenvalues --- 0.07303 0.07729 0.08150 0.08740 0.09407 Eigenvalues --- 0.10085 0.10589 0.10987 0.13837 0.15977 Eigenvalues --- 0.19126 0.19627 0.20351 0.22127 0.22406 Eigenvalues --- 0.22872 0.23752 0.24195 0.25137 0.26512 Eigenvalues --- 0.26921 0.27655 0.27881 0.28129 0.28492 Eigenvalues --- 0.28792 0.32810 0.35144 0.42655 0.44868 Eigenvalues --- 0.49594 0.55553 0.67342 Eigenvectors required to have negative eigenvalues: R6 R18 R7 A29 D38 1 -0.57236 0.21098 0.20618 -0.19401 -0.16709 R2 D58 R1 A22 D36 1 -0.16679 -0.15781 0.14768 -0.14442 -0.14335 RFO step: Lambda0=5.170918660D-05 Lambda=-2.72303838D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.615 Iteration 1 RMS(Cart)= 0.04644202 RMS(Int)= 0.00111814 Iteration 2 RMS(Cart)= 0.00133147 RMS(Int)= 0.00046807 Iteration 3 RMS(Cart)= 0.00000102 RMS(Int)= 0.00046807 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00046807 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63416 0.00087 0.00000 0.00078 0.00060 2.63475 R2 2.66189 -0.00051 0.00000 -0.00043 -0.00049 2.66140 R3 2.05017 0.00007 0.00000 0.00017 0.00017 2.05035 R4 2.06385 0.00023 0.00000 -0.00062 -0.00062 2.06323 R5 2.86616 -0.00069 0.00000 -0.00388 -0.00316 2.86300 R6 3.81511 -0.00038 0.00000 0.01352 0.01348 3.82858 R7 2.60459 0.00359 0.00000 0.00253 0.00265 2.60724 R8 2.05403 0.00034 0.00000 0.00077 0.00077 2.05480 R9 2.84197 0.00169 0.00000 -0.00003 0.00010 2.84208 R10 2.05466 0.00000 0.00000 -0.00004 -0.00004 2.05462 R11 2.09731 -0.00010 0.00000 0.00215 0.00215 2.09947 R12 2.09377 -0.00019 0.00000 -0.00160 -0.00104 2.09273 R13 2.91074 0.00162 0.00000 0.00216 0.00234 2.91308 R14 4.91128 0.00214 0.00000 0.20404 0.20322 5.11450 R15 2.10126 0.00063 0.00000 -0.00220 -0.00220 2.09907 R16 2.09621 -0.00240 0.00000 -0.00131 -0.00079 2.09543 R17 5.35042 -0.00010 0.00000 -0.17021 -0.17026 5.18016 R18 2.65209 -0.00191 0.00000 -0.00032 -0.00072 2.65137 R19 2.02258 -0.00084 0.00000 -0.00031 -0.00031 2.02227 R20 2.67693 -0.01121 0.00000 -0.00523 -0.00532 2.67161 R21 2.07303 -0.00065 0.00000 0.00026 0.00026 2.07329 R22 2.07525 -0.00064 0.00000 -0.00014 -0.00014 2.07511 R23 2.73492 -0.00126 0.00000 0.00187 0.00210 2.73702 R24 2.78160 -0.00742 0.00000 -0.01008 -0.00986 2.77174 R25 2.03890 -0.00010 0.00000 -0.00092 -0.00092 2.03799 R26 2.67756 0.00190 0.00000 0.00021 0.00010 2.67766 A1 2.06096 -0.00038 0.00000 -0.00306 -0.00345 2.05751 A2 2.10793 0.00019 0.00000 0.00120 0.00141 2.10934 A3 2.09776 0.00016 0.00000 0.00059 0.00076 2.09852 A4 2.06767 0.00031 0.00000 0.00808 0.00795 2.07562 A5 2.08250 0.00054 0.00000 -0.00691 -0.00649 2.07601 A6 1.79002 -0.00187 0.00000 -0.02682 -0.02692 1.76310 A7 2.02509 -0.00067 0.00000 -0.00533 -0.00558 2.01951 A8 1.71286 0.00070 0.00000 -0.00015 0.00038 1.71325 A9 1.64281 0.00082 0.00000 0.03629 0.03582 1.67863 A10 2.11016 0.00024 0.00000 -0.00377 -0.00388 2.10628 A11 2.11133 -0.00087 0.00000 0.00615 0.00631 2.11764 A12 2.02003 0.00037 0.00000 -0.00178 -0.00182 2.01821 A13 2.06261 0.00053 0.00000 0.00272 0.00264 2.06524 A14 2.09165 -0.00016 0.00000 0.00000 0.00007 2.09171 A15 2.11395 -0.00031 0.00000 -0.00238 -0.00237 2.11159 A16 1.88939 -0.00027 0.00000 -0.00895 -0.00862 1.88076 A17 1.92490 0.00005 0.00000 0.01213 0.01239 1.93729 A18 1.96027 0.00073 0.00000 0.00370 0.00273 1.96300 A19 1.83278 0.00081 0.00000 0.00130 0.00095 1.83372 A20 1.91846 -0.00004 0.00000 -0.00595 -0.00565 1.91281 A21 1.93324 -0.00127 0.00000 -0.00268 -0.00230 1.93095 A22 1.36706 -0.00041 0.00000 -0.04725 -0.04759 1.31947 A23 1.98119 -0.00076 0.00000 -0.00510 -0.00561 1.97559 A24 1.85791 0.00167 0.00000 0.01558 0.01569 1.87360 A25 1.96245 -0.00217 0.00000 -0.01481 -0.01504 1.94741 A26 1.90509 -0.00033 0.00000 0.00298 0.00313 1.90822 A27 1.90277 0.00224 0.00000 0.00580 0.00632 1.90909 A28 1.84854 -0.00065 0.00000 -0.00376 -0.00385 1.84470 A29 1.34293 -0.00094 0.00000 0.04443 0.04425 1.38718 A30 1.63885 0.00167 0.00000 0.04068 0.04057 1.67942 A31 0.98598 -0.00095 0.00000 -0.03307 -0.03290 0.95308 A32 2.60443 0.00007 0.00000 -0.02907 -0.02942 2.57501 A33 2.33328 0.00079 0.00000 -0.00482 -0.00475 2.32853 A34 1.92283 -0.00169 0.00000 0.00293 0.00320 1.92603 A35 1.95168 0.00086 0.00000 -0.00193 -0.00252 1.94915 A36 2.03399 0.00021 0.00000 -0.00077 -0.00078 2.03322 A37 1.89003 -0.00060 0.00000 0.00012 0.00029 1.89031 A38 1.87912 0.00061 0.00000 -0.00076 -0.00056 1.87856 A39 1.90221 0.00112 0.00000 -0.00403 -0.00415 1.89806 A40 1.89782 -0.00170 0.00000 0.00219 0.00205 1.89987 A41 1.85237 0.00038 0.00000 0.00377 0.00367 1.85603 A42 0.94615 -0.00054 0.00000 -0.03357 -0.03324 0.91291 A43 1.92161 -0.00102 0.00000 0.00199 0.00075 1.92236 A44 1.61844 0.00040 0.00000 -0.01868 -0.01877 1.59967 A45 1.78485 -0.00010 0.00000 0.00194 0.00401 1.78886 A46 1.83425 -0.00089 0.00000 -0.04032 -0.04005 1.79420 A47 0.91899 0.00098 0.00000 0.04792 0.04768 0.96667 A48 2.52784 -0.00059 0.00000 0.02274 0.02116 2.54900 A49 2.24282 0.00012 0.00000 0.01020 0.01077 2.25359 A50 1.88382 0.00121 0.00000 0.00063 0.00009 1.88390 A51 1.94340 -0.00091 0.00000 -0.00027 -0.00063 1.94276 A52 1.87689 -0.00429 0.00000 0.00480 0.00402 1.88091 A53 1.85093 0.00456 0.00000 0.00368 0.00302 1.85395 D1 2.98684 -0.00044 0.00000 0.00564 0.00580 2.99263 D2 -0.65586 -0.00024 0.00000 -0.00481 -0.00459 -0.66045 D3 1.12617 -0.00022 0.00000 0.01960 0.01932 1.14549 D4 0.03927 -0.00027 0.00000 0.01294 0.01302 0.05229 D5 2.67975 -0.00007 0.00000 0.00249 0.00264 2.68239 D6 -1.82140 -0.00006 0.00000 0.02690 0.02655 -1.79485 D7 0.05804 0.00003 0.00000 -0.01379 -0.01394 0.04410 D8 -2.90057 -0.00036 0.00000 -0.01561 -0.01577 -2.91634 D9 3.00678 -0.00013 0.00000 -0.02097 -0.02104 2.98574 D10 0.04817 -0.00052 0.00000 -0.02279 -0.02287 0.02530 D11 -1.51086 -0.00029 0.00000 0.05571 0.05573 -1.45513 D12 2.77613 -0.00113 0.00000 0.05271 0.05290 2.82902 D13 0.61051 -0.00006 0.00000 0.04447 0.04452 0.65503 D14 1.14147 0.00017 0.00000 0.04926 0.04947 1.19094 D15 -0.85473 -0.00068 0.00000 0.04627 0.04664 -0.80809 D16 -3.02034 0.00040 0.00000 0.03803 0.03826 -2.98208 D17 2.90670 0.00126 0.00000 0.06677 0.06723 2.97393 D18 0.91050 0.00042 0.00000 0.06377 0.06440 0.97490 D19 -1.25511 0.00150 0.00000 0.05553 0.05603 -1.19909 D20 -2.51644 -0.00048 0.00000 -0.00930 -0.00877 -2.52521 D21 -0.86755 -0.00107 0.00000 -0.07237 -0.07208 -0.93963 D22 3.09551 -0.00101 0.00000 -0.07463 -0.07453 3.02098 D23 1.13132 -0.00015 0.00000 -0.06986 -0.06966 1.06166 D24 1.64299 -0.00048 0.00000 -0.00969 -0.00935 1.63363 D25 -2.99130 -0.00107 0.00000 -0.07276 -0.07266 -3.06396 D26 0.97176 -0.00101 0.00000 -0.07502 -0.07512 0.89664 D27 -0.99243 -0.00016 0.00000 -0.07026 -0.07024 -1.06267 D28 -0.39991 -0.00007 0.00000 -0.01139 -0.01112 -0.41103 D29 1.24899 -0.00066 0.00000 -0.07445 -0.07443 1.17456 D30 -1.07114 -0.00060 0.00000 -0.07672 -0.07688 -1.14802 D31 -3.03533 0.00026 0.00000 -0.07195 -0.07201 -3.10734 D32 -2.90545 -0.00074 0.00000 -0.00121 -0.00132 -2.90677 D33 0.05071 -0.00033 0.00000 0.00090 0.00080 0.05152 D34 0.55527 0.00017 0.00000 -0.00313 -0.00330 0.55198 D35 -2.77175 0.00057 0.00000 -0.00102 -0.00117 -2.77292 D36 -0.54162 -0.00043 0.00000 0.04303 0.04312 -0.49851 D37 1.55457 -0.00017 0.00000 0.05420 0.05428 1.60885 D38 -2.71193 -0.00110 0.00000 0.05125 0.05099 -2.66094 D39 2.90346 0.00043 0.00000 0.04165 0.04170 2.94516 D40 -1.28353 0.00069 0.00000 0.05283 0.05286 -1.23067 D41 0.73316 -0.00023 0.00000 0.04987 0.04957 0.78273 D42 -0.67495 0.00015 0.00000 -0.01494 -0.01426 -0.68922 D43 -2.70678 -0.00001 0.00000 -0.01103 -0.01069 -2.71747 D44 1.50617 0.00022 0.00000 -0.00335 -0.00337 1.50280 D45 -0.03073 0.00088 0.00000 -0.05817 -0.05814 -0.08888 D46 -2.09997 -0.00051 0.00000 -0.07662 -0.07652 -2.17649 D47 2.17152 -0.00077 0.00000 -0.07694 -0.07713 2.09439 D48 2.07393 0.00100 0.00000 -0.07118 -0.07113 2.00280 D49 0.00470 -0.00039 0.00000 -0.08963 -0.08952 -0.08481 D50 -2.00700 -0.00066 0.00000 -0.08995 -0.09012 -2.09712 D51 -2.19171 0.00122 0.00000 -0.07470 -0.07464 -2.26635 D52 2.02224 -0.00017 0.00000 -0.09315 -0.09302 1.92922 D53 0.01054 -0.00043 0.00000 -0.09347 -0.09363 -0.08309 D54 0.57378 0.00003 0.00000 0.02165 0.02190 0.59568 D55 -1.24387 0.00074 0.00000 -0.00482 -0.00540 -1.24927 D56 2.81839 0.00016 0.00000 -0.03669 -0.03603 2.78236 D57 1.53975 -0.00031 0.00000 -0.09032 -0.09158 1.44816 D58 0.77882 -0.00047 0.00000 -0.01995 -0.01967 0.75915 D59 -1.43418 0.00040 0.00000 -0.00680 -0.00617 -1.44035 D60 2.80115 0.00002 0.00000 -0.01117 -0.01092 2.79023 D61 1.25552 -0.00008 0.00000 -0.01291 -0.01270 1.24282 D62 -2.55389 0.00007 0.00000 -0.03553 -0.03591 -2.58980 D63 -1.22585 0.00011 0.00000 -0.07056 -0.06925 -1.29511 D64 -0.98230 0.00009 0.00000 0.03812 0.03848 -0.94382 D65 0.01057 -0.00080 0.00000 -0.00809 -0.00791 0.00267 D66 0.95241 -0.00025 0.00000 0.02001 0.01931 0.97172 D67 -2.91729 0.00008 0.00000 0.03456 0.03338 -2.88391 D68 -1.77759 0.00017 0.00000 0.03589 0.03680 -1.74079 D69 -0.78472 -0.00072 0.00000 -0.01032 -0.00959 -0.79431 D70 0.15712 -0.00017 0.00000 0.01778 0.01763 0.17475 D71 2.57061 0.00015 0.00000 0.03233 0.03169 2.60230 D72 1.81841 0.00027 0.00000 0.04677 0.04837 1.86678 D73 2.81128 -0.00062 0.00000 0.00055 0.00198 2.81326 D74 -2.53007 -0.00007 0.00000 0.02865 0.02920 -2.50087 D75 -0.11658 0.00025 0.00000 0.04320 0.04327 -0.07332 D76 2.38379 0.00022 0.00000 0.05463 0.05363 2.43741 D77 -0.04779 -0.00020 0.00000 -0.01064 -0.01051 -0.05830 D78 -2.84044 -0.00027 0.00000 -0.00115 -0.00059 -2.84103 D79 -2.27521 0.00048 0.00000 0.05018 0.05031 -2.22490 D80 1.77935 -0.00014 0.00000 0.05382 0.05391 1.83326 D81 -0.26177 0.00109 0.00000 0.05126 0.05164 -0.21013 D82 2.20981 0.00000 0.00000 -0.02346 -0.02354 2.18627 D83 -1.85508 -0.00045 0.00000 -0.02348 -0.02354 -1.87862 D84 0.18898 0.00021 0.00000 -0.02510 -0.02542 0.16356 D85 -1.79023 -0.00023 0.00000 -0.06234 -0.06190 -1.85214 D86 -2.54190 0.00037 0.00000 0.03224 0.03342 -2.50848 D87 0.23617 -0.00094 0.00000 -0.05893 -0.05915 0.17703 D88 2.78443 -0.00039 0.00000 -0.04239 -0.04264 2.74179 Item Value Threshold Converged? Maximum Force 0.011206 0.000450 NO RMS Force 0.001409 0.000300 NO Maximum Displacement 0.177910 0.001800 NO RMS Displacement 0.046320 0.001200 NO Predicted change in Energy=-1.485438D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.646450 -1.314158 -1.619549 2 6 0 -2.252887 -1.310793 -1.575851 3 6 0 -3.547017 1.076661 -1.546869 4 6 0 -4.309846 -0.072590 -1.576284 5 1 0 -4.204788 -2.236493 -1.497996 6 1 0 -1.725711 -2.260599 -1.466253 7 1 0 -3.996371 2.034586 -1.296282 8 1 0 -5.381646 -0.037733 -1.396947 9 6 0 -1.498839 -0.221594 -2.310963 10 1 0 -1.407562 -0.530938 -3.374106 11 1 0 -0.457075 -0.142900 -1.943639 12 6 0 -2.208406 1.144475 -2.229089 13 1 0 -2.379203 1.532260 -3.255870 14 1 0 -1.537585 1.878806 -1.738871 15 6 0 -2.604869 0.632200 0.456846 16 6 0 -3.783156 -0.976834 1.610689 17 6 0 -1.925649 -0.583620 0.286621 18 1 0 -2.300394 1.657172 0.412982 19 1 0 -3.791919 -1.081064 2.702830 20 1 0 -4.628154 -1.422540 1.069251 21 1 0 -0.865737 -0.765350 0.205216 22 8 0 -2.552665 -1.552638 1.108582 23 8 0 -3.724728 0.455764 1.301534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394252 0.000000 3 C 2.393989 2.715796 0.000000 4 C 1.408352 2.400881 1.379693 0.000000 5 H 1.084998 2.161689 3.378172 2.167866 0.000000 6 H 2.146739 1.091814 3.802757 3.387808 2.479398 7 H 3.382460 3.782785 1.087351 2.148688 4.280917 8 H 2.165575 3.382576 2.151794 1.087259 2.495947 9 C 2.506787 1.515036 2.542507 2.909247 3.470288 10 H 2.950342 2.134589 3.240438 3.444633 3.775338 11 H 3.413062 2.173519 3.345519 3.870883 4.315911 12 C 2.912797 2.541071 1.503962 2.514648 3.993869 13 H 3.519312 3.304750 2.119444 3.020585 4.541628 14 H 3.828389 3.272884 2.172123 3.394085 4.909957 15 C 3.030613 2.833897 2.258332 2.745413 3.822375 16 C 3.250679 3.550674 3.773960 3.354378 3.380597 17 C 2.669893 2.025998 2.957541 3.068544 3.333365 18 H 3.843416 3.573028 2.394175 3.314688 4.737001 19 H 4.331104 4.552857 4.772389 4.426747 4.376348 20 H 2.864461 3.556816 3.776102 2.987062 2.726264 21 H 3.370953 2.322475 3.694871 3.938978 4.026718 22 O 2.948888 2.711925 3.866958 3.533657 3.160920 23 O 3.416354 3.683257 2.920701 2.983849 3.913576 6 7 8 9 10 6 H 0.000000 7 H 4.861420 0.000000 8 H 4.279229 2.494720 0.000000 9 C 2.218681 3.515337 3.993172 0.000000 10 H 2.594774 4.195379 4.466067 1.110990 0.000000 11 H 2.514356 4.205607 4.955939 1.107426 1.760749 12 C 3.522704 2.204370 3.487052 1.541536 2.181611 13 H 4.244474 2.589893 3.864600 2.178048 2.283605 14 H 4.152636 2.503155 4.308926 2.177262 2.915093 15 C 3.583227 2.641292 3.405268 3.100490 4.178832 16 C 3.917742 4.191013 3.533122 4.600853 5.539896 17 C 2.434091 3.694384 3.882822 2.657193 3.697582 18 H 4.383002 2.437287 3.955080 3.404722 4.463968 19 H 4.800185 5.073655 4.519286 5.579877 6.551103 20 H 3.944021 4.236345 2.927041 4.760329 5.559729 21 H 2.401901 4.460383 4.846626 2.650971 3.627682 22 O 2.795503 4.553662 4.071332 3.817790 4.738104 23 O 4.362951 3.052068 3.204796 4.296921 5.310786 11 12 13 14 15 11 H 0.000000 12 C 2.192253 0.000000 13 H 2.867522 1.110778 0.000000 14 H 2.301461 1.108853 1.769095 0.000000 15 C 3.313025 2.762944 3.826917 2.741222 0.000000 16 C 4.938776 4.660867 5.652435 4.941338 2.304062 17 C 2.706475 3.065136 4.151132 3.211970 1.403045 18 H 3.491668 2.692927 3.671823 2.293790 1.070138 19 H 5.795776 5.637762 6.658178 5.794097 3.064115 20 H 5.302158 4.829471 5.700464 5.323161 2.947995 21 H 2.274210 3.372838 4.421392 3.349988 2.245227 22 O 3.961681 4.304995 5.347441 4.573094 2.280571 23 O 4.644039 3.903697 4.872290 4.006583 1.413757 16 17 18 19 20 16 C 0.000000 17 C 2.314758 0.000000 18 H 3.251318 2.275422 0.000000 19 H 1.097139 3.093296 3.868589 0.000000 20 H 1.098103 2.935954 3.915837 1.866675 0.000000 21 H 3.245214 1.078456 2.823122 3.860090 3.915895 22 O 1.448368 1.416956 3.293991 2.073586 2.079934 23 O 1.466740 2.312369 2.064372 2.080861 2.097179 21 22 23 21 H 0.000000 22 O 2.069207 0.000000 23 O 3.296492 2.333375 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 -0.566387 -0.540264 1.512444 2 6 0 -0.869331 -1.319090 0.396382 3 6 0 -1.126082 1.376833 0.192343 4 6 0 -0.675886 0.858392 1.389045 5 1 0 -0.082496 -0.975969 2.380332 6 1 0 -0.656867 -2.389620 0.426080 7 1 0 -1.022680 2.436796 -0.027018 8 1 0 -0.253059 1.503924 2.154967 9 6 0 -2.017674 -0.901543 -0.499328 10 1 0 -2.956999 -1.285998 -0.047485 11 1 0 -1.950183 -1.396365 -1.487755 12 6 0 -2.111092 0.628434 -0.662968 13 1 0 -3.127781 0.968018 -0.371673 14 1 0 -2.002724 0.891198 -1.734773 15 6 0 0.629295 0.628284 -1.015294 16 6 0 2.405072 0.052712 0.335275 17 6 0 0.609592 -0.767461 -0.873721 18 1 0 0.254693 1.297163 -1.761932 19 1 0 3.455576 0.052450 0.018803 20 1 0 2.218815 0.121809 1.415259 21 1 0 0.318395 -1.519954 -1.589280 22 8 0 1.777621 -1.151227 -0.169309 23 8 0 1.739913 1.176075 -0.333265 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9461201 1.0785460 0.9930131 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.9477095777 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex2\exo\endo ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999197 -0.038760 -0.001485 0.010077 Ang= -4.59 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.536524954106E-02 A.U. after 16 cycles NFock= 15 Conv=0.41D-08 -V/T= 0.9999 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 -0.002075233 0.000446275 0.000808160 2 6 0.001069760 0.000551398 -0.000146864 3 6 0.002264012 0.002943687 0.005644784 4 6 -0.001138685 -0.003571787 -0.000255465 5 1 0.000048716 -0.000070925 -0.000128673 6 1 0.000870963 0.000226592 -0.000369139 7 1 -0.000530726 0.000368310 -0.000813727 8 1 -0.000060934 0.000065302 -0.000482334 9 6 0.000681980 -0.002086812 -0.000879972 10 1 -0.000514297 0.000218796 0.000069902 11 1 -0.000848569 0.000340439 -0.000403880 12 6 0.002628172 0.000447924 -0.001657039 13 1 0.000720959 0.000337390 -0.000572358 14 1 -0.001929708 0.000472854 -0.000607400 15 6 -0.006032773 0.001667852 0.001460386 16 6 0.000521219 0.005336595 -0.000833098 17 6 -0.003280743 0.003596218 0.002380819 18 1 0.000175303 -0.000385918 -0.000001197 19 1 0.000313716 -0.000271152 -0.000434900 20 1 -0.000119502 0.001218975 0.000202335 21 1 -0.000279182 -0.000706320 0.001018995 22 8 -0.000050441 -0.003737421 0.001431356 23 8 0.007565994 -0.007408273 -0.005430694 ------------------------------------------------------------------- Cartesian Forces: Max 0.007565994 RMS 0.002259245 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008618408 RMS 0.001131351 Search for a saddle point. Step number 43 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 14 26 33 34 38 41 42 43 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.21559 -0.00307 0.00198 0.00341 0.00482 Eigenvalues --- 0.00855 0.01043 0.01200 0.01462 0.01502 Eigenvalues --- 0.01848 0.01947 0.02070 0.02158 0.02351 Eigenvalues --- 0.02450 0.02954 0.03021 0.03174 0.03634 Eigenvalues --- 0.03764 0.04087 0.04340 0.04560 0.04828 Eigenvalues --- 0.05516 0.05763 0.06024 0.06284 0.07132 Eigenvalues --- 0.07390 0.07765 0.08240 0.08778 0.09652 Eigenvalues --- 0.10143 0.10599 0.11145 0.13872 0.16154 Eigenvalues --- 0.18991 0.19904 0.20341 0.22415 0.22621 Eigenvalues --- 0.22873 0.23796 0.24421 0.25412 0.26903 Eigenvalues --- 0.26923 0.27658 0.27930 0.28140 0.28539 Eigenvalues --- 0.28799 0.33063 0.35627 0.43319 0.45005 Eigenvalues --- 0.49673 0.55674 0.67369 Eigenvectors required to have negative eigenvalues: R6 R18 R7 A29 R2 1 -0.57995 0.21477 0.20192 -0.19043 -0.16835 D38 D58 A22 R1 D36 1 -0.15922 -0.15586 -0.14876 0.14606 -0.14001 RFO step: Lambda0=6.371761121D-05 Lambda=-3.14630248D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.864 Iteration 1 RMS(Cart)= 0.05232092 RMS(Int)= 0.00315615 Iteration 2 RMS(Cart)= 0.00314612 RMS(Int)= 0.00137700 Iteration 3 RMS(Cart)= 0.00002009 RMS(Int)= 0.00137692 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00137692 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63475 0.00116 0.00000 -0.00447 -0.00490 2.62986 R2 2.66140 -0.00093 0.00000 0.00150 0.00166 2.66306 R3 2.05035 0.00002 0.00000 -0.00135 -0.00135 2.04899 R4 2.06323 0.00019 0.00000 -0.00218 -0.00218 2.06105 R5 2.86300 -0.00022 0.00000 -0.00913 -0.00862 2.85438 R6 3.82858 -0.00103 0.00000 0.07375 0.07347 3.90205 R7 2.60724 0.00354 0.00000 0.01149 0.01206 2.61930 R8 2.05480 0.00036 0.00000 0.00017 0.00017 2.05497 R9 2.84208 0.00178 0.00000 0.01222 0.01266 2.85474 R10 2.05462 -0.00002 0.00000 -0.00094 -0.00094 2.05368 R11 2.09947 -0.00017 0.00000 0.00018 0.00018 2.09964 R12 2.09273 -0.00056 0.00000 -0.00282 -0.00331 2.08942 R13 2.91308 0.00075 0.00000 -0.00011 0.00174 2.91482 R14 5.11450 0.00099 0.00000 0.17219 0.17109 5.28558 R15 2.09907 0.00054 0.00000 0.00134 0.00134 2.10041 R16 2.09543 -0.00179 0.00000 -0.00289 0.00011 2.09554 R17 5.18016 -0.00006 0.00000 -0.03433 -0.03482 5.14534 R18 2.65137 -0.00126 0.00000 -0.01593 -0.01932 2.63205 R19 2.02227 -0.00032 0.00000 0.00304 0.00304 2.02531 R20 2.67161 -0.00862 0.00000 -0.04578 -0.04640 2.62522 R21 2.07329 -0.00041 0.00000 0.00050 0.00050 2.07379 R22 2.07511 -0.00050 0.00000 -0.00195 -0.00195 2.07316 R23 2.73702 -0.00109 0.00000 -0.00229 -0.00123 2.73579 R24 2.77174 -0.00545 0.00000 -0.01758 -0.01624 2.75550 R25 2.03799 -0.00023 0.00000 -0.00437 -0.00437 2.03362 R26 2.67766 0.00176 0.00000 0.01422 0.01393 2.69159 A1 2.05751 -0.00035 0.00000 -0.00500 -0.00615 2.05136 A2 2.10934 0.00016 0.00000 0.00335 0.00375 2.11309 A3 2.09852 0.00018 0.00000 0.00714 0.00748 2.10601 A4 2.07562 0.00020 0.00000 0.02197 0.02186 2.09748 A5 2.07601 0.00051 0.00000 -0.00863 -0.00861 2.06739 A6 1.76310 -0.00138 0.00000 -0.00910 -0.00884 1.75426 A7 2.01951 -0.00057 0.00000 0.00121 0.00103 2.02054 A8 1.71325 0.00063 0.00000 -0.02837 -0.02752 1.68573 A9 1.67863 0.00049 0.00000 0.00770 0.00643 1.68506 A10 2.10628 0.00016 0.00000 -0.00738 -0.00860 2.09768 A11 2.11764 -0.00084 0.00000 -0.00992 -0.01021 2.10743 A12 2.01821 0.00040 0.00000 -0.00381 -0.00502 2.01319 A13 2.06524 0.00043 0.00000 0.00441 0.00439 2.06964 A14 2.09171 -0.00011 0.00000 -0.00050 -0.00047 2.09125 A15 2.11159 -0.00026 0.00000 -0.00370 -0.00374 2.10785 A16 1.88076 -0.00028 0.00000 -0.00148 -0.00104 1.87973 A17 1.93729 0.00015 0.00000 0.01821 0.01845 1.95574 A18 1.96300 0.00059 0.00000 0.00270 0.00133 1.96433 A19 1.83372 0.00063 0.00000 -0.00239 -0.00303 1.83070 A20 1.91281 -0.00002 0.00000 0.00403 0.00473 1.91755 A21 1.93095 -0.00105 0.00000 -0.02096 -0.02031 1.91064 A22 1.31947 -0.00036 0.00000 -0.04144 -0.04217 1.27731 A23 1.97559 -0.00052 0.00000 -0.00694 -0.00850 1.96709 A24 1.87360 0.00120 0.00000 -0.01111 -0.01065 1.86295 A25 1.94741 -0.00169 0.00000 0.02761 0.02605 1.97346 A26 1.90822 -0.00027 0.00000 0.00682 0.00687 1.91509 A27 1.90909 0.00177 0.00000 -0.02682 -0.02404 1.88505 A28 1.84470 -0.00050 0.00000 0.01209 0.01195 1.85665 A29 1.38718 -0.00116 0.00000 0.02266 0.01878 1.40596 A30 1.67942 0.00133 0.00000 -0.07855 -0.07815 1.60127 A31 0.95308 -0.00083 0.00000 0.04012 0.04157 0.99465 A32 2.57501 0.00056 0.00000 0.09540 0.09285 2.66786 A33 2.32853 0.00058 0.00000 0.01365 0.01275 2.34127 A34 1.92603 -0.00181 0.00000 -0.02392 -0.02069 1.90534 A35 1.94915 0.00111 0.00000 0.01752 0.01475 1.96391 A36 2.03322 0.00014 0.00000 0.00066 0.00063 2.03385 A37 1.89031 -0.00055 0.00000 -0.00273 -0.00303 1.88729 A38 1.87856 0.00060 0.00000 0.01014 0.01094 1.88950 A39 1.89806 0.00095 0.00000 0.02135 0.02138 1.91945 A40 1.89987 -0.00139 0.00000 -0.01820 -0.01913 1.88074 A41 1.85603 0.00027 0.00000 -0.01283 -0.01239 1.84364 A42 0.91291 -0.00024 0.00000 -0.03028 -0.02943 0.88348 A43 1.92236 -0.00100 0.00000 0.00789 0.00474 1.92710 A44 1.59967 0.00065 0.00000 0.01004 0.00940 1.60907 A45 1.78886 -0.00031 0.00000 -0.03717 -0.03377 1.75509 A46 1.79420 -0.00086 0.00000 0.06035 0.05689 1.85109 A47 0.96667 0.00086 0.00000 0.01816 0.01816 0.98482 A48 2.54900 -0.00071 0.00000 -0.09014 -0.08569 2.46331 A49 2.25359 -0.00005 0.00000 0.03821 0.03866 2.29225 A50 1.88390 0.00133 0.00000 0.01886 0.01778 1.90169 A51 1.94276 -0.00095 0.00000 -0.05388 -0.05340 1.88937 A52 1.88091 -0.00356 0.00000 -0.02666 -0.02765 1.85326 A53 1.85395 0.00385 0.00000 0.03115 0.02797 1.88192 D1 2.99263 -0.00034 0.00000 -0.02407 -0.02395 2.96868 D2 -0.66045 -0.00021 0.00000 0.00705 0.00769 -0.65276 D3 1.14549 -0.00030 0.00000 0.00774 0.00713 1.15262 D4 0.05229 -0.00029 0.00000 -0.05550 -0.05551 -0.00322 D5 2.68239 -0.00015 0.00000 -0.02439 -0.02386 2.65853 D6 -1.79485 -0.00024 0.00000 -0.02369 -0.02443 -1.81928 D7 0.04410 -0.00003 0.00000 -0.06335 -0.06372 -0.01962 D8 -2.91634 -0.00034 0.00000 -0.06423 -0.06450 -2.98084 D9 2.98574 -0.00009 0.00000 -0.03255 -0.03274 2.95300 D10 0.02530 -0.00039 0.00000 -0.03343 -0.03352 -0.00822 D11 -1.45513 -0.00022 0.00000 0.06826 0.06816 -1.38697 D12 2.82902 -0.00090 0.00000 0.06235 0.06256 2.89158 D13 0.65503 -0.00007 0.00000 0.07396 0.07420 0.72923 D14 1.19094 0.00011 0.00000 0.10447 0.10458 1.29552 D15 -0.80809 -0.00056 0.00000 0.09856 0.09897 -0.70912 D16 -2.98208 0.00026 0.00000 0.11017 0.11061 -2.87147 D17 2.97393 0.00095 0.00000 0.07664 0.07701 3.05094 D18 0.97490 0.00028 0.00000 0.07072 0.07140 1.04630 D19 -1.19909 0.00110 0.00000 0.08234 0.08304 -1.11605 D20 -2.52521 -0.00028 0.00000 -0.00378 -0.00241 -2.52763 D21 -0.93963 -0.00072 0.00000 0.05862 0.05924 -0.88038 D22 3.02098 -0.00063 0.00000 0.00705 0.00794 3.02891 D23 1.06166 0.00023 0.00000 0.06464 0.06441 1.12608 D24 1.63363 -0.00029 0.00000 -0.01542 -0.01463 1.61900 D25 -3.06396 -0.00074 0.00000 0.04699 0.04702 -3.01694 D26 0.89664 -0.00064 0.00000 -0.00458 -0.00429 0.89236 D27 -1.06267 0.00022 0.00000 0.05300 0.05219 -1.01048 D28 -0.41103 0.00006 0.00000 -0.01279 -0.01173 -0.42276 D29 1.17456 -0.00038 0.00000 0.04961 0.04993 1.22449 D30 -1.14802 -0.00029 0.00000 -0.00196 -0.00138 -1.14940 D31 -3.10734 0.00057 0.00000 0.05563 0.05510 -3.05224 D32 -2.90677 -0.00074 0.00000 -0.04081 -0.04068 -2.94745 D33 0.05152 -0.00041 0.00000 -0.03957 -0.03952 0.01199 D34 0.55198 0.00024 0.00000 0.03918 0.03888 0.59086 D35 -2.77292 0.00057 0.00000 0.04043 0.04003 -2.73288 D36 -0.49851 -0.00057 0.00000 0.04259 0.04328 -0.45523 D37 1.60885 -0.00040 0.00000 0.03923 0.03949 1.64834 D38 -2.66094 -0.00120 0.00000 0.06196 0.06158 -2.59935 D39 2.94516 0.00039 0.00000 0.11933 0.11975 3.06491 D40 -1.23067 0.00055 0.00000 0.11597 0.11597 -1.11471 D41 0.78273 -0.00025 0.00000 0.13870 0.13806 0.92079 D42 -0.68922 0.00019 0.00000 -0.03573 -0.03586 -0.72508 D43 -2.71747 0.00009 0.00000 -0.04156 -0.04202 -2.75949 D44 1.50280 0.00029 0.00000 -0.03432 -0.03580 1.46700 D45 -0.08888 0.00090 0.00000 -0.08667 -0.08696 -0.17584 D46 -2.17649 -0.00010 0.00000 -0.07284 -0.07275 -2.24924 D47 2.09439 -0.00032 0.00000 -0.07622 -0.07742 2.01697 D48 2.00280 0.00092 0.00000 -0.08405 -0.08417 1.91863 D49 -0.08481 -0.00008 0.00000 -0.07021 -0.06996 -0.15477 D50 -2.09712 -0.00031 0.00000 -0.07360 -0.07463 -2.17175 D51 -2.26635 0.00107 0.00000 -0.09659 -0.09662 -2.36297 D52 1.92922 0.00007 0.00000 -0.08275 -0.08241 1.84681 D53 -0.08309 -0.00015 0.00000 -0.08614 -0.08708 -0.17017 D54 0.59568 0.00006 0.00000 0.02529 0.02515 0.62083 D55 -1.24927 0.00069 0.00000 0.06047 0.06382 -1.18545 D56 2.78236 0.00038 0.00000 0.06028 0.05807 2.84043 D57 1.44816 0.00015 0.00000 0.04558 0.04796 1.49612 D58 0.75915 -0.00032 0.00000 -0.06166 -0.06181 0.69734 D59 -1.44035 0.00025 0.00000 -0.05265 -0.05135 -1.49170 D60 2.79023 -0.00004 0.00000 -0.05379 -0.05368 2.73655 D61 1.24282 0.00011 0.00000 0.10486 0.10473 1.34754 D62 -2.58980 0.00020 0.00000 0.17366 0.17106 -2.41875 D63 -1.29511 0.00044 0.00000 0.17301 0.17798 -1.11713 D64 -0.94382 -0.00032 0.00000 -0.06959 -0.06947 -1.01329 D65 0.00267 -0.00084 0.00000 -0.08432 -0.08533 -0.08266 D66 0.97172 -0.00040 0.00000 -0.02103 -0.02250 0.94922 D67 -2.88391 -0.00015 0.00000 -0.03967 -0.04136 -2.92527 D68 -1.74079 -0.00017 0.00000 -0.02684 -0.02499 -1.76578 D69 -0.79431 -0.00069 0.00000 -0.04157 -0.04085 -0.83516 D70 0.17475 -0.00025 0.00000 0.02172 0.02198 0.19673 D71 2.60230 0.00000 0.00000 0.00308 0.00312 2.60542 D72 1.86678 0.00005 0.00000 -0.04896 -0.04583 1.82095 D73 2.81326 -0.00047 0.00000 -0.06369 -0.06169 2.75157 D74 -2.50087 -0.00003 0.00000 -0.00041 0.00114 -2.49973 D75 -0.07332 0.00021 0.00000 -0.01904 -0.01772 -0.09104 D76 2.43741 0.00005 0.00000 -0.09377 -0.09941 2.33800 D77 -0.05830 -0.00021 0.00000 -0.01951 -0.02066 -0.07897 D78 -2.84103 -0.00009 0.00000 -0.03825 -0.03846 -2.87950 D79 -2.22490 0.00015 0.00000 -0.05882 -0.05785 -2.28274 D80 1.83326 -0.00029 0.00000 -0.07224 -0.07129 1.76197 D81 -0.21013 0.00072 0.00000 -0.05488 -0.05287 -0.26300 D82 2.18627 0.00001 0.00000 0.04461 0.04524 2.23150 D83 -1.87862 -0.00033 0.00000 0.04025 0.04070 -1.83791 D84 0.16356 0.00023 0.00000 0.04925 0.04971 0.21327 D85 -1.85214 0.00013 0.00000 0.04897 0.04999 -1.80215 D86 -2.50848 0.00027 0.00000 0.05968 0.05827 -2.45021 D87 0.17703 -0.00060 0.00000 0.04806 0.04634 0.22336 D88 2.74179 -0.00020 0.00000 0.06796 0.06581 2.80759 Item Value Threshold Converged? Maximum Force 0.008618 0.000450 NO RMS Force 0.001131 0.000300 NO Maximum Displacement 0.214397 0.001800 NO RMS Displacement 0.052413 0.001200 NO Predicted change in Energy=-1.559124D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.657178 -1.310081 -1.583082 2 6 0 -2.265725 -1.315962 -1.559786 3 6 0 -3.526801 1.089161 -1.530920 4 6 0 -4.303488 -0.057800 -1.580313 5 1 0 -4.223026 -2.224737 -1.445652 6 1 0 -1.724049 -2.248773 -1.398584 7 1 0 -3.989850 2.055570 -1.346075 8 1 0 -5.380779 -0.005944 -1.446883 9 6 0 -1.528386 -0.255307 -2.342649 10 1 0 -1.521016 -0.566580 -3.409214 11 1 0 -0.461974 -0.194548 -2.057013 12 6 0 -2.177023 1.137603 -2.207573 13 1 0 -2.340124 1.574911 -3.216317 14 1 0 -1.455701 1.802997 -1.691212 15 6 0 -2.643549 0.663115 0.477498 16 6 0 -3.758871 -1.017174 1.586101 17 6 0 -1.916883 -0.513321 0.310452 18 1 0 -2.398841 1.705290 0.426236 19 1 0 -3.817350 -1.149424 2.673933 20 1 0 -4.567767 -1.462983 0.994068 21 1 0 -0.858078 -0.689995 0.234247 22 8 0 -2.479758 -1.526420 1.138408 23 8 0 -3.734443 0.412483 1.300313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391660 0.000000 3 C 2.403348 2.715835 0.000000 4 C 1.409231 2.394967 1.386074 0.000000 5 H 1.084281 2.161000 3.387317 2.172608 0.000000 6 H 2.156889 1.090658 3.795949 3.389232 2.499535 7 H 3.390347 3.792823 1.087442 2.149319 4.287811 8 H 2.165669 3.381191 2.154890 1.086760 2.502686 9 C 2.494243 1.510475 2.541685 2.884676 3.456059 10 H 2.907016 2.129918 3.208214 3.368365 3.729064 11 H 3.417361 2.181358 3.364201 3.873393 4.317515 12 C 2.927799 2.539189 1.510664 2.518788 4.008987 13 H 3.567250 3.332684 2.117716 3.032665 4.595422 14 H 3.814374 3.225107 2.196523 3.403638 4.892957 15 C 3.027696 2.865314 2.235038 2.740384 3.812210 16 C 3.184314 3.495048 3.769127 3.353085 3.296236 17 C 2.692383 2.064876 2.924112 3.078697 3.366176 18 H 3.835784 3.618006 2.341446 3.280610 4.719823 19 H 4.263056 4.512167 4.772470 4.418889 4.276898 20 H 2.737563 3.441392 3.737995 2.944794 2.579021 21 H 3.394430 2.364711 3.661051 3.945015 4.062065 22 O 2.973151 2.714839 3.881092 3.588074 3.194370 23 O 3.359638 3.650318 2.918371 2.973716 3.838486 6 7 8 9 10 6 H 0.000000 7 H 4.864564 0.000000 8 H 4.290022 2.488913 0.000000 9 C 2.214374 3.520244 3.963018 0.000000 10 H 2.629379 4.150585 4.366099 1.111083 0.000000 11 H 2.499241 4.244334 4.960088 1.105674 1.757392 12 C 3.511010 2.207076 3.485742 1.542458 2.185984 13 H 4.278348 2.539771 3.856888 2.184471 2.300897 14 H 4.071177 2.569985 4.328764 2.160155 2.927574 15 C 3.583889 2.660240 3.412230 3.168647 4.228329 16 C 3.816501 4.253559 3.584991 4.581548 5.492194 17 C 2.443314 3.693301 3.917172 2.693779 3.741051 18 H 4.406805 2.407300 3.915208 3.502622 4.543418 19 H 4.709127 5.144144 4.553349 5.586135 6.528211 20 H 3.798549 4.265029 2.956720 4.672258 5.429099 21 H 2.417816 4.454609 4.873289 2.697900 3.705338 22 O 2.743942 4.613425 4.172709 3.826042 4.745666 23 O 4.290457 3.125434 3.229952 4.310894 5.295042 11 12 13 14 15 11 H 0.000000 12 C 2.176853 0.000000 13 H 2.828855 1.111488 0.000000 14 H 2.260860 1.108911 1.777687 0.000000 15 C 3.452333 2.766296 3.816767 2.722796 0.000000 16 C 4.981819 4.640826 5.638702 4.898850 2.301372 17 C 2.797010 3.022196 4.120430 3.095912 1.392821 18 H 3.677957 2.703409 3.645359 2.320053 1.071746 19 H 5.878111 5.634738 6.655768 5.774831 3.080168 20 H 5.270252 4.767515 5.649649 5.249981 2.913718 21 H 2.377444 3.322983 4.385505 3.206175 2.253439 22 O 4.007000 4.287686 5.348026 4.487812 2.292966 23 O 4.727492 3.905973 4.867784 4.009416 1.389205 16 17 18 19 20 16 C 0.000000 17 C 2.296534 0.000000 18 H 3.256805 2.273307 0.000000 19 H 1.097402 3.098782 3.900475 0.000000 20 H 1.097069 2.897650 3.881318 1.866385 0.000000 21 H 3.217010 1.076145 2.854506 3.862698 3.864793 22 O 1.447719 1.424328 3.310240 2.071019 2.093953 23 O 1.458147 2.267260 2.054068 2.081648 2.074991 21 22 23 21 H 0.000000 22 O 2.036408 0.000000 23 O 3.259668 2.315123 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 -0.539763 -0.517883 1.515150 2 6 0 -0.845961 -1.317056 0.417750 3 6 0 -1.136665 1.370183 0.153167 4 6 0 -0.705054 0.874430 1.373471 5 1 0 -0.042545 -0.929950 2.386149 6 1 0 -0.584105 -2.375809 0.420474 7 1 0 -1.101460 2.438588 -0.046333 8 1 0 -0.338169 1.543692 2.147120 9 6 0 -2.026073 -0.934697 -0.444034 10 1 0 -2.947559 -1.276895 0.073913 11 1 0 -2.026522 -1.472845 -1.409907 12 6 0 -2.102864 0.584154 -0.701658 13 1 0 -3.121648 0.955134 -0.456997 14 1 0 -1.960329 0.755196 -1.787987 15 6 0 0.645511 0.674939 -1.002635 16 6 0 2.379209 0.028659 0.365914 17 6 0 0.618381 -0.714361 -0.907457 18 1 0 0.272415 1.381639 -1.716787 19 1 0 3.446402 0.039716 0.110439 20 1 0 2.130220 0.081031 1.433070 21 1 0 0.341491 -1.470437 -1.621438 22 8 0 1.787244 -1.154183 -0.222603 23 8 0 1.739192 1.159274 -0.296113 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9506993 1.0800149 0.9966417 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.2740965474 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex2\exo\endo ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.002027 0.001462 -0.003209 Ang= 0.47 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.454601646641E-02 A.U. after 17 cycles NFock= 16 Conv=0.18D-08 -V/T= 0.9999 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 0.000638007 0.000007361 -0.001192007 2 6 0.000843678 -0.000398782 -0.000550772 3 6 -0.000793699 -0.001938389 -0.002995508 4 6 0.001367715 0.002633796 0.001232838 5 1 -0.000238212 0.000224134 0.000538560 6 1 -0.000245038 -0.000453389 -0.000714832 7 1 0.000564353 -0.000055326 0.001202122 8 1 -0.000027966 0.000103197 0.000436501 9 6 0.001873433 0.000827595 -0.001106147 10 1 -0.000793187 0.000183361 -0.000093836 11 1 -0.000023567 -0.001523187 0.000697478 12 6 -0.000378561 -0.001521009 -0.000189274 13 1 0.001711117 0.000061681 0.000099677 14 1 -0.004560366 0.002164668 -0.000162699 15 6 0.003789332 0.003710758 -0.004212940 16 6 0.001048399 -0.000457506 0.001795197 17 6 0.007941365 -0.008783666 0.003020715 18 1 0.000640251 -0.000122004 0.000791443 19 1 0.000113606 0.000476041 -0.000478325 20 1 -0.000214081 -0.001123020 0.000163749 21 1 0.000988833 0.002106821 -0.002601993 22 8 -0.003668876 0.001153511 -0.001415737 23 8 -0.010576536 0.002723352 0.005735790 ------------------------------------------------------------------- Cartesian Forces: Max 0.010576536 RMS 0.002563509 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009966513 RMS 0.001232649 Search for a saddle point. Step number 44 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 21 25 43 44 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.21537 0.00029 0.00126 0.00200 0.00508 Eigenvalues --- 0.00971 0.01053 0.01226 0.01467 0.01633 Eigenvalues --- 0.01876 0.01968 0.02060 0.02165 0.02381 Eigenvalues --- 0.02464 0.02960 0.03065 0.03174 0.03629 Eigenvalues --- 0.03785 0.04046 0.04323 0.04522 0.04802 Eigenvalues --- 0.05505 0.05757 0.06060 0.06266 0.07156 Eigenvalues --- 0.07414 0.07736 0.08252 0.08788 0.09650 Eigenvalues --- 0.10108 0.10563 0.11093 0.13858 0.16109 Eigenvalues --- 0.18933 0.19912 0.20304 0.22404 0.22713 Eigenvalues --- 0.22889 0.23824 0.24387 0.25454 0.26916 Eigenvalues --- 0.26975 0.27657 0.27992 0.28137 0.28548 Eigenvalues --- 0.28803 0.33057 0.35643 0.43582 0.45198 Eigenvalues --- 0.49712 0.55657 0.67361 Eigenvectors required to have negative eigenvalues: R6 R18 A29 R7 R2 1 -0.58107 0.21613 -0.19807 0.19720 -0.17284 D38 A22 R1 D58 D36 1 -0.15792 -0.14665 0.14627 -0.14363 -0.14187 RFO step: Lambda0=4.080746373D-08 Lambda=-2.41443871D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04759065 RMS(Int)= 0.00206215 Iteration 2 RMS(Cart)= 0.00209663 RMS(Int)= 0.00096883 Iteration 3 RMS(Cart)= 0.00000573 RMS(Int)= 0.00096882 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00096882 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62986 -0.00012 0.00000 -0.00187 -0.00209 2.62777 R2 2.66306 0.00049 0.00000 -0.00208 -0.00184 2.66122 R3 2.04899 0.00000 0.00000 0.00198 0.00198 2.05097 R4 2.06105 0.00016 0.00000 -0.00141 -0.00141 2.05963 R5 2.85438 0.00015 0.00000 0.00320 0.00384 2.85822 R6 3.90205 0.00160 0.00000 0.06716 0.06670 3.96875 R7 2.61930 -0.00287 0.00000 -0.00043 0.00002 2.61932 R8 2.05497 -0.00009 0.00000 0.00206 0.00206 2.05702 R9 2.85474 -0.00150 0.00000 0.00039 0.00062 2.85536 R10 2.05368 0.00009 0.00000 -0.00039 -0.00039 2.05329 R11 2.09964 0.00003 0.00000 0.00149 0.00149 2.10113 R12 2.08942 0.00016 0.00000 -0.00280 -0.00308 2.08634 R13 2.91482 0.00146 0.00000 -0.00065 -0.00008 2.91474 R14 5.28558 0.00043 0.00000 0.02431 0.02430 5.30989 R15 2.10041 -0.00032 0.00000 -0.00154 -0.00154 2.09887 R16 2.09554 -0.00149 0.00000 -0.00477 -0.00308 2.09246 R17 5.14534 0.00033 0.00000 -0.05166 -0.05256 5.09278 R18 2.63205 0.00631 0.00000 0.01259 0.01144 2.64349 R19 2.02531 -0.00001 0.00000 0.00135 0.00135 2.02665 R20 2.62522 0.00997 0.00000 0.02756 0.02758 2.65280 R21 2.07379 -0.00054 0.00000 -0.00020 -0.00020 2.07359 R22 2.07316 0.00053 0.00000 0.00095 0.00095 2.07411 R23 2.73579 0.00165 0.00000 0.00477 0.00500 2.74080 R24 2.75550 0.00186 0.00000 -0.00474 -0.00429 2.75121 R25 2.03362 0.00081 0.00000 -0.00292 -0.00292 2.03070 R26 2.69159 0.00054 0.00000 -0.01470 -0.01501 2.67658 A1 2.05136 0.00010 0.00000 0.00568 0.00518 2.05654 A2 2.11309 0.00015 0.00000 -0.00166 -0.00149 2.11159 A3 2.10601 -0.00029 0.00000 -0.00695 -0.00678 2.09923 A4 2.09748 0.00012 0.00000 -0.00179 -0.00163 2.09585 A5 2.06739 -0.00025 0.00000 0.01079 0.01071 2.07810 A6 1.75426 -0.00035 0.00000 -0.03039 -0.03053 1.72373 A7 2.02054 0.00017 0.00000 -0.00046 -0.00068 2.01987 A8 1.68573 0.00004 0.00000 0.01371 0.01407 1.69980 A9 1.68506 0.00025 0.00000 -0.00084 -0.00114 1.68392 A10 2.09768 -0.00026 0.00000 0.00005 -0.00005 2.09763 A11 2.10743 0.00078 0.00000 0.00226 0.00244 2.10987 A12 2.01319 -0.00022 0.00000 0.00075 0.00064 2.01383 A13 2.06964 0.00035 0.00000 -0.00464 -0.00442 2.06522 A14 2.09125 -0.00006 0.00000 0.00265 0.00253 2.09378 A15 2.10785 -0.00024 0.00000 0.00088 0.00077 2.10862 A16 1.87973 0.00045 0.00000 -0.00677 -0.00682 1.87290 A17 1.95574 -0.00094 0.00000 -0.01010 -0.01010 1.94565 A18 1.96433 -0.00040 0.00000 0.00208 0.00191 1.96624 A19 1.83070 0.00031 0.00000 0.01108 0.01105 1.84174 A20 1.91755 -0.00063 0.00000 -0.01197 -0.01172 1.90582 A21 1.91064 0.00123 0.00000 0.01550 0.01545 1.92609 A22 1.27731 0.00075 0.00000 0.01635 0.01615 1.29346 A23 1.96709 0.00010 0.00000 0.00224 0.00119 1.96829 A24 1.86295 0.00109 0.00000 0.01923 0.01931 1.88226 A25 1.97346 -0.00157 0.00000 -0.03592 -0.03600 1.93746 A26 1.91509 -0.00063 0.00000 -0.00696 -0.00663 1.90845 A27 1.88505 0.00145 0.00000 0.03355 0.03471 1.91975 A28 1.85665 -0.00052 0.00000 -0.01356 -0.01385 1.84280 A29 1.40596 0.00142 0.00000 -0.00451 -0.00591 1.40005 A30 1.60127 -0.00045 0.00000 0.07584 0.07765 1.67892 A31 0.99465 0.00057 0.00000 -0.02126 -0.01740 0.97724 A32 2.66786 -0.00048 0.00000 -0.06154 -0.06333 2.60453 A33 2.34127 0.00005 0.00000 -0.02692 -0.02865 2.31262 A34 1.90534 0.00069 0.00000 0.00183 0.00219 1.90754 A35 1.96391 -0.00063 0.00000 -0.00722 -0.01009 1.95382 A36 2.03385 -0.00013 0.00000 -0.00155 -0.00161 2.03223 A37 1.88729 0.00014 0.00000 -0.00145 -0.00126 1.88603 A38 1.88950 -0.00080 0.00000 -0.00399 -0.00309 1.88640 A39 1.91945 -0.00133 0.00000 -0.01552 -0.01541 1.90404 A40 1.88074 0.00046 0.00000 0.01067 0.01020 1.89095 A41 1.84364 0.00189 0.00000 0.01377 0.01291 1.85656 A42 0.88348 -0.00039 0.00000 -0.00992 -0.00974 0.87374 A43 1.92710 -0.00030 0.00000 -0.02269 -0.02486 1.90224 A44 1.60907 -0.00062 0.00000 -0.04417 -0.04465 1.56442 A45 1.75509 0.00120 0.00000 0.00940 0.01219 1.76729 A46 1.85109 0.00048 0.00000 -0.05957 -0.06004 1.79105 A47 0.98482 -0.00079 0.00000 -0.01423 -0.01433 0.97050 A48 2.46331 0.00141 0.00000 0.03926 0.03992 2.50323 A49 2.29225 0.00033 0.00000 -0.00452 -0.00601 2.28624 A50 1.90169 -0.00214 0.00000 0.00351 0.00242 1.90411 A51 1.88937 0.00201 0.00000 0.04783 0.04757 1.93694 A52 1.85326 0.00281 0.00000 0.01593 0.01371 1.86697 A53 1.88192 -0.00301 0.00000 -0.00570 -0.00752 1.87440 D1 2.96868 0.00003 0.00000 -0.00713 -0.00702 2.96166 D2 -0.65276 0.00016 0.00000 0.01240 0.01268 -0.64008 D3 1.15262 0.00016 0.00000 -0.00341 -0.00383 1.14879 D4 -0.00322 0.00041 0.00000 0.01288 0.01302 0.00980 D5 2.65853 0.00054 0.00000 0.03241 0.03272 2.69125 D6 -1.81928 0.00054 0.00000 0.01659 0.01621 -1.80307 D7 -0.01962 0.00076 0.00000 0.01271 0.01270 -0.00692 D8 -2.98084 0.00046 0.00000 0.01946 0.01947 -2.96137 D9 2.95300 0.00042 0.00000 -0.00668 -0.00666 2.94634 D10 -0.00822 0.00013 0.00000 0.00008 0.00011 -0.00811 D11 -1.38697 -0.00021 0.00000 -0.03126 -0.03143 -1.41839 D12 2.89158 -0.00035 0.00000 -0.03515 -0.03530 2.85628 D13 0.72923 -0.00095 0.00000 -0.04951 -0.04944 0.67979 D14 1.29552 -0.00010 0.00000 -0.01311 -0.01300 1.28252 D15 -0.70912 -0.00024 0.00000 -0.01700 -0.01687 -0.72599 D16 -2.87147 -0.00084 0.00000 -0.03136 -0.03101 -2.90248 D17 3.05094 0.00011 0.00000 0.00184 0.00217 3.05311 D18 1.04630 -0.00003 0.00000 -0.00205 -0.00170 1.04460 D19 -1.11605 -0.00062 0.00000 -0.01641 -0.01584 -1.13188 D20 -2.52763 -0.00003 0.00000 -0.00596 -0.00600 -2.53362 D21 -0.88038 0.00074 0.00000 -0.07026 -0.06924 -0.94962 D22 3.02891 0.00085 0.00000 -0.02961 -0.02975 2.99917 D23 1.12608 -0.00121 0.00000 -0.07021 -0.07002 1.05606 D24 1.61900 -0.00007 0.00000 -0.00036 -0.00052 1.61848 D25 -3.01694 0.00069 0.00000 -0.06466 -0.06375 -3.08069 D26 0.89236 0.00080 0.00000 -0.02401 -0.02426 0.86809 D27 -1.01048 -0.00125 0.00000 -0.06461 -0.06454 -1.07502 D28 -0.42276 -0.00030 0.00000 -0.00230 -0.00228 -0.42504 D29 1.22449 0.00046 0.00000 -0.06660 -0.06552 1.15896 D30 -1.14940 0.00057 0.00000 -0.02594 -0.02603 -1.17543 D31 -3.05224 -0.00149 0.00000 -0.06655 -0.06631 -3.11855 D32 -2.94745 0.00001 0.00000 0.00691 0.00693 -2.94052 D33 0.01199 0.00033 0.00000 0.00027 0.00029 0.01228 D34 0.59086 -0.00079 0.00000 -0.00221 -0.00218 0.58868 D35 -2.73288 -0.00048 0.00000 -0.00885 -0.00882 -2.74171 D36 -0.45523 0.00027 0.00000 -0.03459 -0.03442 -0.48965 D37 1.64834 0.00028 0.00000 -0.02911 -0.02897 1.61937 D38 -2.59935 -0.00053 0.00000 -0.05332 -0.05363 -2.65298 D39 3.06491 -0.00047 0.00000 -0.04312 -0.04295 3.02196 D40 -1.11471 -0.00046 0.00000 -0.03764 -0.03750 -1.15220 D41 0.92079 -0.00128 0.00000 -0.06185 -0.06215 0.85863 D42 -0.72508 -0.00005 0.00000 -0.00583 -0.00603 -0.73112 D43 -2.75949 -0.00030 0.00000 0.00077 0.00073 -2.75877 D44 1.46700 -0.00033 0.00000 0.00120 0.00068 1.46768 D45 -0.17584 0.00023 0.00000 0.05491 0.05478 -0.12106 D46 -2.24924 -0.00078 0.00000 0.03398 0.03418 -2.21506 D47 2.01697 -0.00063 0.00000 0.03523 0.03503 2.05200 D48 1.91863 0.00011 0.00000 0.03948 0.03944 1.95807 D49 -0.15477 -0.00091 0.00000 0.01854 0.01884 -0.13594 D50 -2.17175 -0.00076 0.00000 0.01980 0.01969 -2.15206 D51 -2.36297 0.00082 0.00000 0.05480 0.05476 -2.30821 D52 1.84681 -0.00020 0.00000 0.03387 0.03416 1.88097 D53 -0.17017 -0.00005 0.00000 0.03513 0.03502 -0.13515 D54 0.62083 0.00029 0.00000 0.00195 0.00234 0.62317 D55 -1.18545 0.00109 0.00000 -0.01379 -0.01224 -1.19769 D56 2.84043 0.00086 0.00000 -0.04781 -0.04834 2.79209 D57 1.49612 -0.00041 0.00000 -0.07872 -0.07908 1.41704 D58 0.69734 -0.00005 0.00000 0.01239 0.01241 0.70974 D59 -1.49170 -0.00018 0.00000 0.00939 0.01070 -1.48100 D60 2.73655 0.00009 0.00000 0.00770 0.00842 2.74498 D61 1.34754 -0.00180 0.00000 -0.05617 -0.05696 1.29058 D62 -2.41875 -0.00173 0.00000 -0.15858 -0.16014 -2.57889 D63 -1.11713 -0.00148 0.00000 -0.14890 -0.14563 -1.26276 D64 -1.01329 0.00077 0.00000 0.05522 0.05409 -0.95920 D65 -0.08266 0.00044 0.00000 0.02788 0.02721 -0.05545 D66 0.94922 -0.00027 0.00000 -0.04120 -0.04325 0.90597 D67 -2.92527 0.00061 0.00000 0.05362 0.05087 -2.87440 D68 -1.76578 0.00047 0.00000 -0.04035 -0.03854 -1.80432 D69 -0.83516 0.00015 0.00000 -0.06770 -0.06542 -0.90058 D70 0.19673 -0.00056 0.00000 -0.13677 -0.13588 0.06084 D71 2.60542 0.00032 0.00000 -0.04195 -0.04176 2.56366 D72 1.82095 0.00027 0.00000 0.05355 0.05593 1.87687 D73 2.75157 -0.00005 0.00000 0.02620 0.02905 2.78062 D74 -2.49973 -0.00077 0.00000 -0.04287 -0.04142 -2.54115 D75 -0.09104 0.00012 0.00000 0.05195 0.05270 -0.03833 D76 2.33800 0.00013 0.00000 0.11560 0.11208 2.45009 D77 -0.07897 0.00071 0.00000 0.01196 0.01171 -0.06725 D78 -2.87950 0.00045 0.00000 0.09003 0.09133 -2.78817 D79 -2.28274 0.00008 0.00000 0.09434 0.09523 -2.18751 D80 1.76197 0.00108 0.00000 0.10829 0.10879 1.87076 D81 -0.26300 0.00016 0.00000 0.09593 0.09753 -0.16546 D82 2.23150 -0.00037 0.00000 -0.06638 -0.06622 2.16528 D83 -1.83791 -0.00074 0.00000 -0.06392 -0.06356 -1.90147 D84 0.21327 -0.00110 0.00000 -0.06973 -0.06978 0.14349 D85 -1.80215 0.00002 0.00000 -0.07442 -0.07393 -1.87608 D86 -2.45021 0.00054 0.00000 -0.01860 -0.01719 -2.46741 D87 0.22336 -0.00055 0.00000 -0.09411 -0.09516 0.12820 D88 2.80759 -0.00017 0.00000 -0.04077 -0.04070 2.76690 Item Value Threshold Converged? Maximum Force 0.009967 0.000450 NO RMS Force 0.001233 0.000300 NO Maximum Displacement 0.189796 0.001800 NO RMS Displacement 0.047814 0.001200 NO Predicted change in Energy=-1.551717D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.629651 -1.333276 -1.618317 2 6 0 -2.239128 -1.327792 -1.610613 3 6 0 -3.525311 1.061209 -1.506686 4 6 0 -4.292305 -0.091661 -1.568662 5 1 0 -4.185510 -2.255902 -1.485201 6 1 0 -1.689843 -2.259877 -1.478677 7 1 0 -3.992492 2.017849 -1.279792 8 1 0 -5.365705 -0.055592 -1.403994 9 6 0 -1.504525 -0.231744 -2.350013 10 1 0 -1.477586 -0.517872 -3.424097 11 1 0 -0.448428 -0.168837 -2.034398 12 6 0 -2.189643 1.142887 -2.208410 13 1 0 -2.361088 1.574230 -3.217441 14 1 0 -1.513072 1.851793 -1.692872 15 6 0 -2.629867 0.648219 0.444208 16 6 0 -3.798000 -0.959815 1.611227 17 6 0 -1.932906 -0.558224 0.319338 18 1 0 -2.313199 1.672764 0.430273 19 1 0 -3.799460 -1.048988 2.704895 20 1 0 -4.648252 -1.410141 1.083073 21 1 0 -0.881330 -0.758264 0.224795 22 8 0 -2.567210 -1.544235 1.114061 23 8 0 -3.746150 0.455349 1.273287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390555 0.000000 3 C 2.399356 2.715215 0.000000 4 C 1.408256 2.396939 1.386085 0.000000 5 H 1.085328 2.159981 3.382240 2.168481 0.000000 6 H 2.154285 1.089910 3.794646 3.388520 2.495678 7 H 3.387668 3.791707 1.088531 2.150201 4.283035 8 H 2.166170 3.381814 2.155189 1.086556 2.498163 9 C 2.502980 1.512506 2.542932 2.898594 3.468831 10 H 2.925254 2.127121 3.219183 3.398079 3.756717 11 H 3.413096 2.174714 3.355399 3.872758 4.315465 12 C 2.924588 2.542452 1.510992 2.520828 4.007278 13 H 3.552470 3.319413 2.131969 3.036983 4.582475 14 H 3.824936 3.262467 2.169975 3.393608 4.904917 15 C 3.029835 2.877427 2.185947 2.713442 3.817926 16 C 3.255422 3.598020 3.725625 3.333125 3.379034 17 C 2.689640 2.100172 2.914220 3.057612 3.348537 18 H 3.868598 3.629607 2.365380 3.320512 4.754893 19 H 4.335876 4.597388 4.718633 4.407115 4.377508 20 H 2.888073 3.614776 3.751722 2.982748 2.743260 21 H 3.358716 2.353020 3.646798 3.910958 4.010562 22 O 2.939248 2.752878 3.817671 3.504701 3.143490 23 O 3.402077 3.710470 2.853784 2.945195 3.892707 6 7 8 9 10 6 H 0.000000 7 H 4.862169 0.000000 8 H 4.286771 2.490039 0.000000 9 C 2.215151 3.520798 3.979282 0.000000 10 H 2.619980 4.165655 4.405904 1.111869 0.000000 11 H 2.494472 4.232188 4.958815 1.104044 1.764158 12 C 3.515837 2.208655 3.488668 1.542416 2.177852 13 H 4.263127 2.571530 3.869448 2.178916 2.280388 14 H 4.121039 2.519073 4.308636 2.184728 2.934913 15 C 3.610839 2.589364 3.375797 3.138216 4.201346 16 C 3.960050 4.154792 3.516657 4.634818 5.561846 17 C 2.487482 3.665414 3.873838 2.723148 3.771241 18 H 4.415692 2.421452 3.958477 3.465703 4.511464 19 H 4.839319 5.031945 4.508095 5.611301 6.575540 20 H 4.004597 4.214767 2.921480 4.801845 5.582459 21 H 2.410468 4.432822 4.822480 2.700968 3.705094 22 O 2.829171 4.522212 4.048239 3.853796 4.778660 23 O 4.378830 3.003381 3.170465 4.315701 5.306501 11 12 13 14 15 11 H 0.000000 12 C 2.186945 0.000000 13 H 2.845372 1.110673 0.000000 14 H 2.309341 1.107283 1.766489 0.000000 15 C 3.401433 2.734022 3.786478 2.694983 0.000000 16 C 5.013569 4.647343 5.639339 4.903378 2.304830 17 C 2.809871 3.057647 4.152049 3.167560 1.398875 18 H 3.597704 2.694195 3.649360 2.275962 1.072458 19 H 5.870688 5.615727 6.635077 5.743035 3.059275 20 H 5.375685 4.837000 5.712444 5.308054 2.952773 21 H 2.374612 3.353586 4.413525 3.299840 2.254710 22 O 4.036553 4.289755 5.341276 4.530242 2.293357 23 O 4.712256 3.875259 4.830831 3.966710 1.403801 16 17 18 19 20 16 C 0.000000 17 C 2.304090 0.000000 18 H 3.244960 2.265886 0.000000 19 H 1.097298 3.068510 3.845882 0.000000 20 H 1.097574 2.946550 3.922107 1.865793 0.000000 21 H 3.235704 1.074600 2.828846 3.840690 3.918072 22 O 1.450367 1.416384 3.298663 2.072308 2.085588 23 O 1.455878 2.285870 2.060612 2.077348 2.080870 21 22 23 21 H 0.000000 22 O 2.061731 0.000000 23 O 3.283197 2.326712 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 -0.569500 -0.634398 1.477189 2 6 0 -0.926171 -1.344646 0.336146 3 6 0 -1.060823 1.365742 0.246355 4 6 0 -0.645073 0.770943 1.427285 5 1 0 -0.080918 -1.126816 2.311903 6 1 0 -0.724611 -2.413888 0.272904 7 1 0 -0.953846 2.440054 0.107402 8 1 0 -0.219661 1.366166 2.230614 9 6 0 -2.069869 -0.840548 -0.515625 10 1 0 -3.014026 -1.177695 -0.034841 11 1 0 -2.064847 -1.307057 -1.516253 12 6 0 -2.085130 0.696737 -0.640396 13 1 0 -3.087049 1.079388 -0.351725 14 1 0 -1.947462 0.992075 -1.698648 15 6 0 0.629303 0.695371 -0.967087 16 6 0 2.407761 0.008342 0.328027 17 6 0 0.617197 -0.703095 -0.935526 18 1 0 0.290413 1.406686 -1.694653 19 1 0 3.452715 0.013192 -0.006804 20 1 0 2.242175 0.022356 1.412947 21 1 0 0.302031 -1.422024 -1.669405 22 8 0 1.760383 -1.160736 -0.235643 23 8 0 1.741980 1.165846 -0.252062 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534185 1.0799041 0.9934418 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.1022966109 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex2\exo\endo ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999455 -0.030773 -0.002776 0.011659 Ang= -3.79 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.593621692809E-02 A.U. after 16 cycles NFock= 15 Conv=0.50D-08 -V/T= 0.9998 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 0.000006441 0.000077931 -0.000076653 2 6 0.000419886 0.000549777 -0.000287365 3 6 0.000847155 -0.000210502 -0.000079517 4 6 0.000273508 0.000238384 -0.000085243 5 1 -0.000013657 0.000008274 0.000057119 6 1 -0.000010166 0.000018186 -0.000398217 7 1 0.000143687 -0.000033077 0.000121843 8 1 -0.000022621 0.000054391 0.000030883 9 6 -0.000801773 -0.000472174 0.000062811 10 1 0.000241173 0.000074271 0.000118950 11 1 0.000307709 -0.000263582 0.000349515 12 6 -0.000840065 -0.000310564 0.000370598 13 1 0.000131549 -0.000030382 0.000066727 14 1 -0.000720716 0.000326403 -0.000624949 15 6 0.001319290 0.000004912 -0.000577564 16 6 0.000036610 0.000456640 -0.000036386 17 6 0.001419289 -0.001369930 0.000295139 18 1 -0.000075624 -0.000098081 0.000006584 19 1 -0.000090632 0.000066193 -0.000097716 20 1 -0.000030579 -0.000216013 -0.000007238 21 1 0.000154394 0.000104145 -0.000309738 22 8 -0.000127040 0.000523811 -0.000457701 23 8 -0.002567819 0.000500987 0.001558117 ------------------------------------------------------------------- Cartesian Forces: Max 0.002567819 RMS 0.000553620 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002294309 RMS 0.000282622 Search for a saddle point. Step number 45 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 20 21 25 26 33 34 37 38 43 44 45 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.21326 0.00073 0.00184 0.00392 0.00543 Eigenvalues --- 0.00951 0.01045 0.01239 0.01463 0.01633 Eigenvalues --- 0.01893 0.01965 0.02071 0.02171 0.02390 Eigenvalues --- 0.02480 0.02969 0.03058 0.03177 0.03649 Eigenvalues --- 0.03805 0.04096 0.04344 0.04631 0.04834 Eigenvalues --- 0.05502 0.05758 0.06068 0.06286 0.07158 Eigenvalues --- 0.07401 0.07782 0.08276 0.08795 0.09712 Eigenvalues --- 0.10165 0.10603 0.11156 0.13881 0.16356 Eigenvalues --- 0.18988 0.20052 0.20360 0.22441 0.22796 Eigenvalues --- 0.22920 0.23818 0.24470 0.25545 0.26927 Eigenvalues --- 0.27096 0.27660 0.28076 0.28170 0.28556 Eigenvalues --- 0.28809 0.33080 0.35826 0.43679 0.45197 Eigenvalues --- 0.49734 0.55746 0.67354 Eigenvectors required to have negative eigenvalues: R6 R18 R7 A29 R2 1 -0.58114 0.21627 0.19953 -0.19512 -0.16978 D38 D58 R1 A22 D36 1 -0.15768 -0.15283 0.14576 -0.14312 -0.13997 RFO step: Lambda0=5.282157421D-07 Lambda=-3.47993307D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03718353 RMS(Int)= 0.00097924 Iteration 2 RMS(Cart)= 0.00117830 RMS(Int)= 0.00038929 Iteration 3 RMS(Cart)= 0.00000093 RMS(Int)= 0.00038929 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62777 -0.00011 0.00000 -0.00297 -0.00292 2.62485 R2 2.66122 -0.00012 0.00000 -0.00119 -0.00078 2.66044 R3 2.05097 0.00001 0.00000 0.00086 0.00086 2.05184 R4 2.05963 -0.00007 0.00000 -0.00123 -0.00123 2.05840 R5 2.85822 -0.00074 0.00000 -0.00632 -0.00613 2.85209 R6 3.96875 0.00016 0.00000 0.05799 0.05774 4.02649 R7 2.61932 -0.00038 0.00000 0.00352 0.00385 2.62317 R8 2.05702 -0.00007 0.00000 0.00081 0.00081 2.05783 R9 2.85536 -0.00105 0.00000 -0.00291 -0.00292 2.85244 R10 2.05329 0.00003 0.00000 -0.00088 -0.00088 2.05241 R11 2.10113 -0.00013 0.00000 -0.00076 -0.00076 2.10037 R12 2.08634 0.00042 0.00000 0.00347 0.00397 2.09031 R13 2.91474 0.00020 0.00000 -0.00114 -0.00094 2.91380 R14 5.30989 -0.00005 0.00000 -0.06183 -0.06220 5.24768 R15 2.09887 -0.00009 0.00000 0.00059 0.00059 2.09946 R16 2.09246 -0.00046 0.00000 -0.00061 0.00004 2.09250 R17 5.09278 0.00012 0.00000 0.07913 0.07892 5.17170 R18 2.64349 0.00081 0.00000 0.00004 -0.00078 2.64271 R19 2.02665 -0.00012 0.00000 0.00100 0.00100 2.02765 R20 2.65280 0.00229 0.00000 0.01098 0.01087 2.66367 R21 2.07359 -0.00010 0.00000 -0.00018 -0.00018 2.07341 R22 2.07411 0.00012 0.00000 0.00034 0.00034 2.07446 R23 2.74080 0.00070 0.00000 0.00745 0.00764 2.74844 R24 2.75121 -0.00007 0.00000 -0.00476 -0.00460 2.74661 R25 2.03070 0.00016 0.00000 -0.00166 -0.00166 2.02904 R26 2.67658 -0.00042 0.00000 -0.00821 -0.00825 2.66833 A1 2.05654 -0.00009 0.00000 0.00210 0.00173 2.05827 A2 2.11159 0.00004 0.00000 -0.00140 -0.00120 2.11039 A3 2.09923 0.00004 0.00000 -0.00102 -0.00082 2.09841 A4 2.09585 0.00003 0.00000 0.00029 0.00051 2.09636 A5 2.07810 -0.00004 0.00000 0.01185 0.01152 2.08963 A6 1.72373 -0.00018 0.00000 -0.01551 -0.01539 1.70835 A7 2.01987 -0.00002 0.00000 -0.00433 -0.00438 2.01549 A8 1.69980 0.00011 0.00000 0.01182 0.01194 1.71174 A9 1.68392 0.00013 0.00000 -0.01373 -0.01389 1.67003 A10 2.09763 0.00002 0.00000 -0.00147 -0.00144 2.09619 A11 2.10987 0.00000 0.00000 -0.01132 -0.01193 2.09794 A12 2.01383 -0.00004 0.00000 0.00169 0.00176 2.01559 A13 2.06522 0.00008 0.00000 -0.00421 -0.00429 2.06093 A14 2.09378 0.00002 0.00000 0.00302 0.00309 2.09686 A15 2.10862 -0.00008 0.00000 0.00084 0.00086 2.10948 A16 1.87290 0.00002 0.00000 0.00322 0.00345 1.87635 A17 1.94565 -0.00010 0.00000 -0.00454 -0.00419 1.94145 A18 1.96624 -0.00001 0.00000 0.00393 0.00289 1.96913 A19 1.84174 -0.00001 0.00000 -0.00385 -0.00411 1.83763 A20 1.90582 -0.00003 0.00000 0.00025 0.00055 1.90638 A21 1.92609 0.00013 0.00000 0.00063 0.00109 1.92718 A22 1.29346 -0.00003 0.00000 0.03416 0.03404 1.32750 A23 1.96829 0.00006 0.00000 0.00122 -0.00008 1.96821 A24 1.88226 0.00018 0.00000 -0.00250 -0.00208 1.88019 A25 1.93746 -0.00028 0.00000 -0.00042 -0.00015 1.93731 A26 1.90845 -0.00006 0.00000 -0.00022 -0.00003 1.90842 A27 1.91975 0.00024 0.00000 0.00581 0.00652 1.92627 A28 1.84280 -0.00016 0.00000 -0.00447 -0.00472 1.83808 A29 1.40005 0.00003 0.00000 -0.04213 -0.04226 1.35778 A30 1.67892 -0.00016 0.00000 0.04925 0.04920 1.72812 A31 0.97724 0.00013 0.00000 -0.00820 -0.00675 0.97049 A32 2.60453 -0.00033 0.00000 -0.04873 -0.04875 2.55578 A33 2.31262 -0.00006 0.00000 -0.00954 -0.00998 2.30264 A34 1.90754 0.00043 0.00000 0.00202 0.00233 1.90987 A35 1.95382 -0.00029 0.00000 -0.00854 -0.00910 1.94471 A36 2.03223 -0.00005 0.00000 -0.00142 -0.00143 2.03080 A37 1.88603 0.00003 0.00000 -0.00023 -0.00014 1.88588 A38 1.88640 -0.00022 0.00000 -0.00061 -0.00050 1.88591 A39 1.90404 -0.00030 0.00000 -0.00668 -0.00681 1.89723 A40 1.89095 0.00007 0.00000 0.00563 0.00550 1.89645 A41 1.85656 0.00053 0.00000 0.00388 0.00394 1.86050 A42 0.87374 -0.00011 0.00000 0.00626 0.00619 0.87993 A43 1.90224 -0.00009 0.00000 -0.01649 -0.01710 1.88513 A44 1.56442 -0.00009 0.00000 -0.02469 -0.02477 1.53965 A45 1.76729 0.00023 0.00000 0.00975 0.01080 1.77808 A46 1.79105 0.00018 0.00000 -0.04406 -0.04442 1.74663 A47 0.97050 -0.00011 0.00000 0.00248 0.00360 0.97410 A48 2.50323 0.00019 0.00000 0.03612 0.03656 2.53979 A49 2.28624 0.00016 0.00000 0.01177 0.01141 2.29765 A50 1.90411 -0.00045 0.00000 0.00170 0.00160 1.90571 A51 1.93694 0.00032 0.00000 0.00798 0.00769 1.94463 A52 1.86697 0.00049 0.00000 0.00051 0.00024 1.86721 A53 1.87440 -0.00099 0.00000 -0.00635 -0.00679 1.86761 D1 2.96166 0.00003 0.00000 -0.00509 -0.00489 2.95678 D2 -0.64008 -0.00003 0.00000 0.01276 0.01308 -0.62699 D3 1.14879 0.00000 0.00000 -0.00945 -0.00953 1.13926 D4 0.00980 0.00009 0.00000 -0.00313 -0.00306 0.00674 D5 2.69125 0.00003 0.00000 0.01472 0.01491 2.70616 D6 -1.80307 0.00006 0.00000 -0.00749 -0.00771 -1.81077 D7 -0.00692 0.00012 0.00000 0.00476 0.00467 -0.00224 D8 -2.96137 0.00007 0.00000 0.00680 0.00663 -2.95474 D9 2.94634 0.00007 0.00000 0.00277 0.00281 2.94916 D10 -0.00811 0.00001 0.00000 0.00481 0.00477 -0.00334 D11 -1.41839 -0.00012 0.00000 -0.06892 -0.06892 -1.48731 D12 2.85628 -0.00007 0.00000 -0.06377 -0.06378 2.79250 D13 0.67979 -0.00015 0.00000 -0.06409 -0.06417 0.61563 D14 1.28252 -0.00017 0.00000 -0.05087 -0.05074 1.23178 D15 -0.72599 -0.00011 0.00000 -0.04573 -0.04560 -0.77159 D16 -2.90248 -0.00020 0.00000 -0.04605 -0.04598 -2.94846 D17 3.05311 0.00002 0.00000 -0.04550 -0.04527 3.00784 D18 1.04460 0.00007 0.00000 -0.04036 -0.04013 1.00447 D19 -1.13188 -0.00001 0.00000 -0.04068 -0.04052 -1.17240 D20 -2.53362 -0.00013 0.00000 0.00074 0.00100 -2.53262 D21 -0.94962 0.00016 0.00000 -0.04275 -0.04235 -0.99196 D22 2.99917 0.00005 0.00000 -0.03887 -0.03881 2.96036 D23 1.05606 -0.00028 0.00000 -0.04250 -0.04207 1.01399 D24 1.61848 -0.00015 0.00000 0.00120 0.00127 1.61976 D25 -3.08069 0.00014 0.00000 -0.04230 -0.04208 -3.12277 D26 0.86809 0.00003 0.00000 -0.03841 -0.03854 0.82955 D27 -1.07502 -0.00030 0.00000 -0.04204 -0.04180 -1.11682 D28 -0.42504 -0.00018 0.00000 0.00615 0.00639 -0.41866 D29 1.15896 0.00011 0.00000 -0.03735 -0.03697 1.12200 D30 -1.17543 0.00000 0.00000 -0.03346 -0.03343 -1.20887 D31 -3.11855 -0.00033 0.00000 -0.03709 -0.03668 3.12795 D32 -2.94052 -0.00008 0.00000 -0.00696 -0.00706 -2.94758 D33 0.01228 -0.00002 0.00000 -0.00878 -0.00879 0.00349 D34 0.58868 -0.00001 0.00000 0.02602 0.02573 0.61441 D35 -2.74171 0.00006 0.00000 0.02420 0.02400 -2.71771 D36 -0.48965 -0.00018 0.00000 -0.07665 -0.07640 -0.56605 D37 1.61937 -0.00009 0.00000 -0.07787 -0.07790 1.54147 D38 -2.65298 -0.00033 0.00000 -0.08489 -0.08482 -2.73780 D39 3.02196 -0.00012 0.00000 -0.04468 -0.04456 2.97740 D40 -1.15220 -0.00003 0.00000 -0.04590 -0.04605 -1.19826 D41 0.85863 -0.00027 0.00000 -0.05291 -0.05297 0.80566 D42 -0.73112 -0.00008 0.00000 0.00480 0.00514 -0.72597 D43 -2.75877 -0.00005 0.00000 0.00548 0.00550 -2.75327 D44 1.46768 -0.00007 0.00000 0.00704 0.00662 1.47430 D45 -0.12106 0.00021 0.00000 0.08939 0.08942 -0.03164 D46 -2.21506 -0.00002 0.00000 0.09192 0.09211 -2.12295 D47 2.05200 0.00007 0.00000 0.09415 0.09414 2.14615 D48 1.95807 0.00021 0.00000 0.09608 0.09596 2.05403 D49 -0.13594 -0.00002 0.00000 0.09860 0.09865 -0.03728 D50 -2.15206 0.00008 0.00000 0.10083 0.10069 -2.05137 D51 -2.30821 0.00025 0.00000 0.09194 0.09193 -2.21628 D52 1.88097 0.00002 0.00000 0.09446 0.09463 1.97559 D53 -0.13515 0.00011 0.00000 0.09669 0.09666 -0.03849 D54 0.62317 -0.00006 0.00000 -0.01842 -0.01823 0.60494 D55 -1.19769 0.00021 0.00000 -0.03258 -0.03178 -1.22947 D56 2.79209 0.00011 0.00000 -0.07805 -0.07792 2.71417 D57 1.41704 -0.00016 0.00000 -0.06236 -0.06281 1.35423 D58 0.70974 -0.00005 0.00000 0.00995 0.00935 0.71909 D59 -1.48100 -0.00011 0.00000 0.00442 0.00476 -1.47624 D60 2.74498 -0.00007 0.00000 0.00423 0.00415 2.74912 D61 1.29058 -0.00015 0.00000 -0.03696 -0.03770 1.25288 D62 -2.57889 -0.00017 0.00000 -0.08887 -0.08919 -2.66808 D63 -1.26276 -0.00020 0.00000 -0.06855 -0.06775 -1.33051 D64 -0.95920 0.00016 0.00000 0.04574 0.04587 -0.91332 D65 -0.05545 0.00008 0.00000 0.04059 0.04065 -0.01480 D66 0.90597 0.00004 0.00000 0.00024 -0.00067 0.90530 D67 -2.87440 0.00016 0.00000 0.04163 0.04093 -2.83347 D68 -1.80432 0.00011 0.00000 -0.00384 -0.00297 -1.80729 D69 -0.90058 0.00003 0.00000 -0.00898 -0.00819 -0.90876 D70 0.06084 -0.00001 0.00000 -0.04934 -0.04951 0.01134 D71 2.56366 0.00011 0.00000 -0.00794 -0.00791 2.55575 D72 1.87687 -0.00004 0.00000 0.03464 0.03566 1.91253 D73 2.78062 -0.00011 0.00000 0.02949 0.03044 2.81106 D74 -2.54115 -0.00016 0.00000 -0.01086 -0.01088 -2.55203 D75 -0.03833 -0.00004 0.00000 0.03053 0.03072 -0.00761 D76 2.45009 0.00002 0.00000 0.01501 0.01388 2.46396 D77 -0.06725 0.00009 0.00000 -0.02245 -0.02237 -0.08962 D78 -2.78817 -0.00004 0.00000 0.00866 0.00896 -2.77920 D79 -2.18751 -0.00009 0.00000 0.01044 0.01052 -2.17699 D80 1.87076 0.00016 0.00000 0.01690 0.01698 1.88774 D81 -0.16546 -0.00006 0.00000 0.01159 0.01187 -0.15359 D82 2.16528 0.00007 0.00000 0.00722 0.00717 2.17246 D83 -1.90147 -0.00009 0.00000 0.00876 0.00870 -1.89278 D84 0.14349 -0.00013 0.00000 0.00582 0.00559 0.14908 D85 -1.87608 0.00014 0.00000 -0.01308 -0.01309 -1.88917 D86 -2.46741 0.00025 0.00000 0.01111 0.01205 -2.45536 D87 0.12820 -0.00002 0.00000 -0.02635 -0.02661 0.10159 D88 2.76690 0.00008 0.00000 0.00825 0.00799 2.77488 Item Value Threshold Converged? Maximum Force 0.002294 0.000450 NO RMS Force 0.000283 0.000300 YES Maximum Displacement 0.141784 0.001800 NO RMS Displacement 0.037119 0.001200 NO Predicted change in Energy=-2.113955D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.618134 -1.344618 -1.636525 2 6 0 -2.229182 -1.333737 -1.642707 3 6 0 -3.519546 1.045038 -1.467277 4 6 0 -4.286868 -0.108989 -1.546838 5 1 0 -4.168226 -2.273575 -1.520904 6 1 0 -1.674910 -2.265454 -1.537006 7 1 0 -3.987427 1.995792 -1.216315 8 1 0 -5.357163 -0.080098 -1.364561 9 6 0 -1.492622 -0.215533 -2.339107 10 1 0 -1.406210 -0.489807 -3.412732 11 1 0 -0.451581 -0.133315 -1.974376 12 6 0 -2.213772 1.141982 -2.218270 13 1 0 -2.436117 1.532315 -3.234387 14 1 0 -1.545037 1.893819 -1.756035 15 6 0 -2.604627 0.638448 0.432823 16 6 0 -3.820581 -0.922249 1.609009 17 6 0 -1.934098 -0.584464 0.329987 18 1 0 -2.252485 1.651985 0.426743 19 1 0 -3.825190 -1.010941 2.702609 20 1 0 -4.681416 -1.353216 1.081472 21 1 0 -0.891600 -0.820173 0.227458 22 8 0 -2.606592 -1.549606 1.111044 23 8 0 -3.727276 0.488475 1.271878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389009 0.000000 3 C 2.397669 2.711897 0.000000 4 C 1.407845 2.396512 1.388124 0.000000 5 H 1.085785 2.158245 3.381841 2.167990 0.000000 6 H 2.152665 1.089260 3.790369 3.387147 2.493381 7 H 3.386930 3.789327 1.088958 2.151514 4.284035 8 H 2.167302 3.381307 2.157155 1.086090 2.499871 9 C 2.507241 1.509263 2.541170 2.906346 3.473305 10 H 2.962806 2.126614 3.256797 3.453226 3.793358 11 H 3.407119 2.170457 3.325368 3.859119 4.312748 12 C 2.914420 2.541790 1.509449 2.512663 3.996529 13 H 3.496723 3.284893 2.129304 2.994491 4.518963 14 H 3.847011 3.301214 2.168524 3.401858 4.929866 15 C 3.040058 2.887612 2.147737 2.703267 3.839501 16 C 3.279157 3.643560 3.663929 3.292140 3.426849 17 C 2.698329 2.130729 2.898116 3.046977 3.357114 18 H 3.886091 3.632864 2.358207 3.336879 4.782616 19 H 4.356868 4.640389 4.659229 4.368577 4.421536 20 H 2.918587 3.665376 3.687504 2.934584 2.807630 21 H 3.344169 2.355927 3.641049 3.896377 3.988161 22 O 2.935025 2.787863 3.770066 3.458763 3.144834 23 O 3.439614 3.749606 2.802835 2.935177 3.952592 6 7 8 9 10 6 H 0.000000 7 H 4.858889 0.000000 8 H 4.285383 2.491481 0.000000 9 C 2.208793 3.517766 3.987826 0.000000 10 H 2.596818 4.202991 4.469104 1.111469 0.000000 11 H 2.496766 4.196422 4.943626 1.106145 1.762746 12 C 3.516406 2.208791 3.478967 1.541917 2.177529 13 H 4.228899 2.587274 3.824740 2.178688 2.276289 14 H 4.167060 2.503391 4.310673 2.189084 2.906130 15 C 3.630048 2.544440 3.365019 3.106355 4.182996 16 C 4.038009 4.065127 3.451437 4.637506 5.588745 17 C 2.525583 3.642106 3.852694 2.730398 3.780948 18 H 4.419981 2.414097 3.980943 3.422710 4.477166 19 H 4.916487 4.942139 4.444691 5.611814 6.597002 20 H 4.089949 4.120353 2.839109 4.812805 5.627638 21 H 2.411586 4.426995 4.798280 2.704455 3.691199 22 O 2.897005 4.460174 3.981672 3.863188 4.798816 23 O 4.436908 2.920752 3.151288 4.304476 5.318829 11 12 13 14 15 11 H 0.000000 12 C 2.188877 0.000000 13 H 2.881030 1.110986 0.000000 14 H 2.313567 1.107305 1.763585 0.000000 15 C 3.320517 2.726648 3.778336 2.736747 0.000000 16 C 4.981287 4.635833 5.603580 4.942859 2.301680 17 C 2.776955 3.090703 4.175828 3.262628 1.398463 18 H 3.492266 2.694011 3.667685 2.307268 1.072985 19 H 5.833151 5.607744 6.606482 5.789321 3.059769 20 H 5.358905 4.817009 5.656350 5.332125 2.949665 21 H 2.348076 3.402907 4.461401 3.424467 2.259251 22 O 4.021164 4.299219 5.330109 4.604803 2.290757 23 O 4.653489 3.859909 4.802407 3.988159 1.409555 16 17 18 19 20 16 C 0.000000 17 C 2.304086 0.000000 18 H 3.237801 2.261070 0.000000 19 H 1.097200 3.063894 3.839810 0.000000 20 H 1.097755 2.950163 3.919134 1.865036 0.000000 21 H 3.240067 1.073720 2.829008 3.843009 3.921248 22 O 1.454413 1.412018 3.292999 2.075626 2.084308 23 O 1.453445 2.292126 2.059858 2.074807 2.082898 21 22 23 21 H 0.000000 22 O 2.062521 0.000000 23 O 3.293088 2.331431 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 -0.595433 -0.694221 1.456350 2 6 0 -0.978032 -1.353954 0.295439 3 6 0 -1.000597 1.357826 0.284273 4 6 0 -0.608914 0.713545 1.449766 5 1 0 -0.130116 -1.232620 2.276433 6 1 0 -0.819044 -2.427235 0.199121 7 1 0 -0.853172 2.431487 0.177750 8 1 0 -0.156247 1.267098 2.267240 9 6 0 -2.079981 -0.781300 -0.562261 10 1 0 -3.046968 -1.138802 -0.146941 11 1 0 -2.037518 -1.184832 -1.591296 12 6 0 -2.077560 0.760392 -0.588459 13 1 0 -3.056848 1.136216 -0.222343 14 1 0 -1.993943 1.128007 -1.629609 15 6 0 0.623435 0.697141 -0.956206 16 6 0 2.403316 0.002878 0.327443 17 6 0 0.621261 -0.701314 -0.952090 18 1 0 0.295036 1.412526 -1.685367 19 1 0 3.448537 0.005341 -0.006258 20 1 0 2.238212 0.003418 1.412711 21 1 0 0.297244 -1.416482 -1.684499 22 8 0 1.750814 -1.165093 -0.242996 23 8 0 1.745418 1.166332 -0.243564 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9532649 1.0825112 0.9951197 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.2081829768 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex2\exo\endo ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999848 -0.016034 -0.000544 0.006776 Ang= -2.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.613018594720E-02 A.U. after 16 cycles NFock= 15 Conv=0.48D-08 -V/T= 0.9998 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 -0.000665633 0.000384521 0.000175738 2 6 0.000233941 -0.000425776 0.000460270 3 6 0.000160080 0.000097052 0.000559877 4 6 -0.000085839 -0.000662476 -0.000034474 5 1 -0.000049321 0.000009415 -0.000022846 6 1 -0.000006767 -0.000140347 0.000124271 7 1 -0.000059259 0.000099442 0.000043866 8 1 -0.000007927 -0.000008169 0.000007912 9 6 0.000875479 0.000365474 -0.000420323 10 1 0.000063548 0.000092156 -0.000102642 11 1 -0.000303793 -0.000062618 0.000078199 12 6 0.000427318 0.000703562 0.000081410 13 1 0.000062184 -0.000099855 -0.000100823 14 1 -0.000365423 -0.000337761 -0.000400401 15 6 -0.000400343 0.002092470 -0.000792440 16 6 0.000071668 -0.000658149 0.000188919 17 6 0.000848593 -0.001494184 -0.000718836 18 1 0.000381118 0.000155621 0.000003125 19 1 0.000052951 -0.000044423 -0.000071453 20 1 0.000008085 -0.000033602 -0.000017156 21 1 0.000075446 0.000173230 0.000014155 22 8 -0.001144917 0.000762601 0.000453322 23 8 -0.000171191 -0.000968187 0.000490331 ------------------------------------------------------------------- Cartesian Forces: Max 0.002092470 RMS 0.000494454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000974533 RMS 0.000219100 Search for a saddle point. Step number 46 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 19 20 26 32 33 34 35 36 38 39 40 41 43 45 46 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.21072 0.00081 0.00192 0.00400 0.00495 Eigenvalues --- 0.00953 0.01047 0.01233 0.01462 0.01696 Eigenvalues --- 0.01881 0.01962 0.02077 0.02168 0.02381 Eigenvalues --- 0.02475 0.02958 0.03064 0.03167 0.03650 Eigenvalues --- 0.03781 0.04129 0.04344 0.04669 0.04863 Eigenvalues --- 0.05517 0.05747 0.06051 0.06288 0.07150 Eigenvalues --- 0.07393 0.07787 0.08287 0.08789 0.09754 Eigenvalues --- 0.10182 0.10617 0.11188 0.13891 0.16384 Eigenvalues --- 0.19051 0.20062 0.20504 0.22452 0.22819 Eigenvalues --- 0.22933 0.23767 0.24505 0.25558 0.26927 Eigenvalues --- 0.27107 0.27662 0.28073 0.28182 0.28563 Eigenvalues --- 0.28810 0.33091 0.35871 0.43761 0.45210 Eigenvalues --- 0.49739 0.55770 0.67320 Eigenvectors required to have negative eigenvalues: R6 R18 R7 A29 R2 1 -0.57972 0.21527 0.20288 -0.19457 -0.16536 D58 D38 R1 A22 D36 1 -0.16164 -0.15744 0.14546 -0.14433 -0.13957 RFO step: Lambda0=9.771401095D-06 Lambda=-7.09904777D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01347628 RMS(Int)= 0.00013611 Iteration 2 RMS(Cart)= 0.00015018 RMS(Int)= 0.00005709 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005709 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62485 0.00049 0.00000 -0.00210 -0.00209 2.62275 R2 2.66044 -0.00039 0.00000 0.00014 0.00019 2.66063 R3 2.05184 0.00001 0.00000 0.00070 0.00070 2.05253 R4 2.05840 0.00013 0.00000 -0.00031 -0.00031 2.05809 R5 2.85209 0.00074 0.00000 0.00423 0.00428 2.85638 R6 4.02649 -0.00053 0.00000 0.03395 0.03393 4.06042 R7 2.62317 0.00047 0.00000 0.00079 0.00083 2.62401 R8 2.05783 0.00012 0.00000 0.00080 0.00080 2.05863 R9 2.85244 0.00045 0.00000 0.00360 0.00359 2.85604 R10 2.05241 0.00001 0.00000 -0.00024 -0.00024 2.05217 R11 2.10037 0.00008 0.00000 -0.00014 -0.00014 2.10023 R12 2.09031 -0.00028 0.00000 -0.00155 -0.00143 2.08888 R13 2.91380 0.00042 0.00000 0.00019 0.00021 2.91401 R14 5.24768 0.00009 0.00000 -0.03210 -0.03216 5.21552 R15 2.09946 0.00004 0.00000 0.00050 0.00050 2.09997 R16 2.09250 -0.00050 0.00000 -0.00294 -0.00289 2.08961 R17 5.17170 -0.00006 0.00000 0.03310 0.03307 5.20477 R18 2.64271 0.00097 0.00000 0.00128 0.00120 2.64391 R19 2.02765 0.00027 0.00000 0.00159 0.00159 2.02924 R20 2.66367 0.00092 0.00000 0.00433 0.00433 2.66800 R21 2.07341 -0.00007 0.00000 -0.00012 -0.00012 2.07329 R22 2.07446 0.00002 0.00000 0.00025 0.00025 2.07470 R23 2.74844 -0.00068 0.00000 -0.00471 -0.00470 2.74374 R24 2.74661 0.00020 0.00000 -0.00125 -0.00124 2.74537 R25 2.02904 0.00003 0.00000 -0.00156 -0.00156 2.02747 R26 2.66833 0.00042 0.00000 -0.00116 -0.00117 2.66716 A1 2.05827 0.00000 0.00000 0.00258 0.00255 2.06081 A2 2.11039 0.00004 0.00000 -0.00058 -0.00056 2.10983 A3 2.09841 -0.00005 0.00000 -0.00197 -0.00194 2.09646 A4 2.09636 -0.00002 0.00000 0.00107 0.00103 2.09739 A5 2.08963 0.00005 0.00000 0.00634 0.00620 2.09583 A6 1.70835 -0.00016 0.00000 -0.00973 -0.00970 1.69865 A7 2.01549 0.00002 0.00000 0.00128 0.00122 2.01671 A8 1.71174 0.00006 0.00000 0.00005 0.00007 1.71181 A9 1.67003 -0.00002 0.00000 -0.01057 -0.01056 1.65947 A10 2.09619 -0.00008 0.00000 -0.00001 0.00000 2.09618 A11 2.09794 0.00009 0.00000 -0.00338 -0.00348 2.09446 A12 2.01559 -0.00002 0.00000 -0.00076 -0.00073 2.01486 A13 2.06093 0.00012 0.00000 -0.00122 -0.00121 2.05971 A14 2.09686 -0.00007 0.00000 0.00021 0.00021 2.09708 A15 2.10948 -0.00005 0.00000 0.00060 0.00060 2.11008 A16 1.87635 0.00009 0.00000 0.00192 0.00197 1.87832 A17 1.94145 -0.00006 0.00000 -0.00266 -0.00259 1.93886 A18 1.96913 -0.00009 0.00000 0.00000 -0.00018 1.96895 A19 1.83763 0.00003 0.00000 0.00139 0.00134 1.83897 A20 1.90638 -0.00004 0.00000 -0.00035 -0.00030 1.90608 A21 1.92718 0.00007 0.00000 -0.00010 -0.00004 1.92714 A22 1.32750 -0.00002 0.00000 0.01812 0.01812 1.34563 A23 1.96821 -0.00012 0.00000 0.00039 0.00021 1.96842 A24 1.88019 0.00022 0.00000 -0.00257 -0.00253 1.87766 A25 1.93731 -0.00014 0.00000 0.00206 0.00213 1.93943 A26 1.90842 -0.00014 0.00000 -0.00275 -0.00270 1.90572 A27 1.92627 0.00024 0.00000 0.00035 0.00040 1.92667 A28 1.83808 -0.00007 0.00000 0.00248 0.00245 1.84053 A29 1.35778 -0.00008 0.00000 -0.01491 -0.01493 1.34285 A30 1.72812 0.00002 0.00000 0.01370 0.01364 1.74176 A31 0.97049 -0.00001 0.00000 0.00180 0.00207 0.97257 A32 2.55578 0.00064 0.00000 -0.00672 -0.00664 2.54914 A33 2.30264 0.00005 0.00000 -0.00724 -0.00735 2.29529 A34 1.90987 -0.00069 0.00000 -0.00589 -0.00592 1.90395 A35 1.94471 0.00052 0.00000 0.00294 0.00285 1.94756 A36 2.03080 0.00001 0.00000 0.00016 0.00016 2.03096 A37 1.88588 -0.00001 0.00000 0.00087 0.00087 1.88675 A38 1.88591 0.00013 0.00000 0.00006 0.00007 1.88598 A39 1.89723 0.00004 0.00000 0.00014 0.00015 1.89739 A40 1.89645 0.00008 0.00000 0.00118 0.00117 1.89762 A41 1.86050 -0.00029 0.00000 -0.00272 -0.00274 1.85776 A42 0.87993 0.00010 0.00000 0.00360 0.00354 0.88347 A43 1.88513 -0.00003 0.00000 -0.00415 -0.00421 1.88093 A44 1.53965 0.00003 0.00000 -0.01369 -0.01370 1.52595 A45 1.77808 0.00011 0.00000 -0.00001 0.00012 1.77820 A46 1.74663 -0.00007 0.00000 -0.01379 -0.01381 1.73282 A47 0.97410 0.00001 0.00000 -0.00412 -0.00392 0.97018 A48 2.53979 0.00029 0.00000 0.00991 0.00992 2.54971 A49 2.29765 0.00002 0.00000 0.00472 0.00460 2.30225 A50 1.90571 -0.00022 0.00000 0.00136 0.00134 1.90704 A51 1.94463 0.00017 0.00000 0.00462 0.00454 1.94917 A52 1.86721 0.00068 0.00000 0.00368 0.00363 1.87084 A53 1.86761 0.00051 0.00000 0.00383 0.00379 1.87140 D1 2.95678 -0.00011 0.00000 -0.01067 -0.01064 2.94614 D2 -0.62699 0.00003 0.00000 0.01191 0.01198 -0.61502 D3 1.13926 -0.00007 0.00000 -0.00487 -0.00488 1.13437 D4 0.00674 -0.00007 0.00000 -0.01070 -0.01069 -0.00395 D5 2.70616 0.00007 0.00000 0.01187 0.01192 2.71808 D6 -1.81077 -0.00003 0.00000 -0.00491 -0.00494 -1.81571 D7 -0.00224 0.00004 0.00000 0.00053 0.00054 -0.00170 D8 -2.95474 0.00002 0.00000 0.00281 0.00279 -2.95194 D9 2.94916 0.00001 0.00000 0.00072 0.00075 2.94991 D10 -0.00334 0.00000 0.00000 0.00300 0.00300 -0.00034 D11 -1.48731 -0.00008 0.00000 -0.03303 -0.03305 -1.52036 D12 2.79250 -0.00014 0.00000 -0.03439 -0.03441 2.75808 D13 0.61563 -0.00013 0.00000 -0.03217 -0.03220 0.58343 D14 1.23178 0.00004 0.00000 -0.01159 -0.01156 1.22023 D15 -0.77159 -0.00002 0.00000 -0.01294 -0.01292 -0.78451 D16 -2.94846 0.00000 0.00000 -0.01073 -0.01071 -2.95917 D17 3.00784 0.00010 0.00000 -0.01664 -0.01659 2.99125 D18 1.00447 0.00004 0.00000 -0.01799 -0.01796 0.98651 D19 -1.17240 0.00006 0.00000 -0.01578 -0.01574 -1.18815 D20 -2.53262 0.00007 0.00000 0.00132 0.00132 -2.53130 D21 -0.99196 0.00004 0.00000 -0.01248 -0.01246 -1.00442 D22 2.96036 0.00002 0.00000 -0.01075 -0.01076 2.94960 D23 1.01399 -0.00017 0.00000 -0.01255 -0.01252 1.00147 D24 1.61976 0.00011 0.00000 0.00267 0.00267 1.62243 D25 -3.12277 0.00008 0.00000 -0.01113 -0.01111 -3.13388 D26 0.82955 0.00006 0.00000 -0.00940 -0.00941 0.82014 D27 -1.11682 -0.00012 0.00000 -0.01120 -0.01117 -1.12799 D28 -0.41866 0.00008 0.00000 0.00356 0.00359 -0.41507 D29 1.12200 0.00005 0.00000 -0.01024 -0.01020 1.11180 D30 -1.20887 0.00003 0.00000 -0.00852 -0.00849 -1.21736 D31 3.12795 -0.00015 0.00000 -0.01031 -0.01025 3.11770 D32 -2.94758 -0.00003 0.00000 -0.00559 -0.00563 -2.95321 D33 0.00349 -0.00001 0.00000 -0.00794 -0.00794 -0.00445 D34 0.61441 0.00002 0.00000 0.00587 0.00583 0.62024 D35 -2.71771 0.00003 0.00000 0.00353 0.00352 -2.71419 D36 -0.56605 -0.00001 0.00000 -0.02585 -0.02585 -0.59190 D37 1.54147 -0.00011 0.00000 -0.03078 -0.03080 1.51067 D38 -2.73780 -0.00014 0.00000 -0.02819 -0.02819 -2.76599 D39 2.97740 0.00004 0.00000 -0.01510 -0.01511 2.96229 D40 -1.19826 -0.00005 0.00000 -0.02003 -0.02006 -1.21831 D41 0.80566 -0.00008 0.00000 -0.01744 -0.01745 0.78821 D42 -0.72597 0.00010 0.00000 0.00030 0.00039 -0.72559 D43 -2.75327 0.00001 0.00000 -0.00143 -0.00142 -2.75468 D44 1.47430 0.00000 0.00000 -0.00176 -0.00180 1.47249 D45 -0.03164 0.00010 0.00000 0.03638 0.03638 0.00474 D46 -2.12295 -0.00001 0.00000 0.04125 0.04127 -2.08168 D47 2.14615 0.00002 0.00000 0.03964 0.03964 2.18579 D48 2.05403 0.00013 0.00000 0.03856 0.03854 2.09257 D49 -0.03728 0.00002 0.00000 0.04343 0.04343 0.00615 D50 -2.05137 0.00005 0.00000 0.04182 0.04180 -2.00956 D51 -2.21628 0.00019 0.00000 0.03998 0.03996 -2.17631 D52 1.97559 0.00008 0.00000 0.04485 0.04486 2.02045 D53 -0.03849 0.00011 0.00000 0.04324 0.04323 0.00474 D54 0.60494 0.00015 0.00000 -0.00638 -0.00634 0.59859 D55 -1.22947 0.00014 0.00000 -0.01200 -0.01187 -1.24134 D56 2.71417 0.00007 0.00000 -0.03037 -0.03039 2.68378 D57 1.35423 0.00001 0.00000 -0.02306 -0.02312 1.33111 D58 0.71909 -0.00021 0.00000 0.00105 0.00099 0.72009 D59 -1.47624 -0.00014 0.00000 -0.00123 -0.00115 -1.47739 D60 2.74912 -0.00006 0.00000 0.00044 0.00044 2.74957 D61 1.25288 -0.00018 0.00000 -0.01257 -0.01266 1.24021 D62 -2.66808 -0.00013 0.00000 -0.03394 -0.03395 -2.70202 D63 -1.33051 0.00025 0.00000 -0.01757 -0.01759 -1.34810 D64 -0.91332 -0.00008 0.00000 0.01532 0.01537 -0.89796 D65 -0.01480 0.00001 0.00000 0.01545 0.01543 0.00063 D66 0.90530 -0.00006 0.00000 -0.00605 -0.00616 0.89914 D67 -2.83347 -0.00009 0.00000 0.01672 0.01666 -2.81681 D68 -1.80729 -0.00006 0.00000 -0.00505 -0.00490 -1.81219 D69 -0.90876 0.00003 0.00000 -0.00492 -0.00483 -0.91360 D70 0.01134 -0.00004 0.00000 -0.02642 -0.02642 -0.01509 D71 2.55575 -0.00007 0.00000 -0.00366 -0.00361 2.55214 D72 1.91253 0.00009 0.00000 0.01531 0.01538 1.92791 D73 2.81106 0.00018 0.00000 0.01544 0.01545 2.82650 D74 -2.55203 0.00011 0.00000 -0.00606 -0.00614 -2.55817 D75 -0.00761 0.00008 0.00000 0.01671 0.01667 0.00906 D76 2.46396 -0.00033 0.00000 -0.00468 -0.00475 2.45921 D77 -0.08962 -0.00004 0.00000 -0.01286 -0.01285 -0.10247 D78 -2.77920 0.00015 0.00000 0.00601 0.00608 -2.77312 D79 -2.17699 0.00003 0.00000 0.00652 0.00654 -2.17045 D80 1.88774 -0.00001 0.00000 0.00564 0.00565 1.89339 D81 -0.15359 0.00003 0.00000 0.00564 0.00565 -0.14794 D82 2.17246 -0.00008 0.00000 0.00400 0.00401 2.17646 D83 -1.89278 0.00007 0.00000 0.00502 0.00503 -1.88775 D84 0.14908 0.00001 0.00000 0.00434 0.00435 0.15343 D85 -1.88917 0.00002 0.00000 -0.00926 -0.00930 -1.89847 D86 -2.45536 0.00005 0.00000 0.00025 0.00038 -2.45497 D87 0.10159 -0.00004 0.00000 -0.01342 -0.01347 0.08813 D88 2.77488 -0.00009 0.00000 0.00472 0.00468 2.77957 Item Value Threshold Converged? Maximum Force 0.000975 0.000450 NO RMS Force 0.000219 0.000300 YES Maximum Displacement 0.063489 0.001800 NO RMS Displacement 0.013472 0.001200 NO Predicted change in Energy=-3.186842D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.615310 -1.347958 -1.643900 2 6 0 -2.227525 -1.338342 -1.659160 3 6 0 -3.517725 1.039902 -1.455579 4 6 0 -4.285403 -0.114118 -1.539359 5 1 0 -4.165217 -2.277975 -1.532547 6 1 0 -1.672514 -2.269623 -1.555198 7 1 0 -3.985264 1.989681 -1.198531 8 1 0 -5.353957 -0.088231 -1.347425 9 6 0 -1.485093 -0.209089 -2.336139 10 1 0 -1.372614 -0.475988 -3.409128 11 1 0 -0.454368 -0.120879 -1.946651 12 6 0 -2.220106 1.141822 -2.223678 13 1 0 -2.461697 1.512190 -3.243161 14 1 0 -1.554799 1.906827 -1.782232 15 6 0 -2.598970 0.639351 0.428898 16 6 0 -3.827579 -0.913643 1.610972 17 6 0 -1.936817 -0.589456 0.333703 18 1 0 -2.230865 1.648116 0.427671 19 1 0 -3.830049 -1.004853 2.704306 20 1 0 -4.694226 -1.334644 1.084631 21 1 0 -0.898821 -0.837552 0.223654 22 8 0 -2.623106 -1.549472 1.107930 23 8 0 -3.718634 0.496013 1.276905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387902 0.000000 3 C 2.397261 2.713319 0.000000 4 C 1.407946 2.397485 1.388565 0.000000 5 H 1.086154 2.157219 3.381343 2.167202 0.000000 6 H 2.152159 1.089096 3.790472 3.387276 2.492820 7 H 3.387484 3.791775 1.089379 2.152259 4.284488 8 H 2.167418 3.381498 2.157807 1.085963 2.498469 9 C 2.512775 1.511529 2.543020 2.913008 3.479816 10 H 2.984300 2.130004 3.273496 3.480134 3.816720 11 H 3.404252 2.170012 3.312509 3.852631 4.312186 12 C 2.912342 2.543609 1.511350 2.512196 3.994513 13 H 3.474033 3.269469 2.129248 2.978880 4.493722 14 H 3.854667 3.316448 2.170562 3.405790 4.938542 15 C 3.046118 2.899866 2.134433 2.699223 3.848531 16 C 3.290574 3.665283 3.649120 3.282289 3.443416 17 C 2.702512 2.148684 2.890607 3.041408 3.361510 18 H 3.896736 3.643323 2.360628 3.346013 4.795661 19 H 4.367005 4.660379 4.645774 4.359982 4.436677 20 H 2.934130 3.689581 3.670870 2.922694 2.831845 21 H 3.335803 2.358227 3.633636 3.885937 3.978493 22 O 2.932174 2.803184 3.751903 3.439710 3.143397 23 O 3.455721 3.769448 2.793322 2.936806 3.973345 6 7 8 9 10 6 H 0.000000 7 H 4.859804 0.000000 8 H 4.284234 2.492630 0.000000 9 C 2.211515 3.518465 3.995030 0.000000 10 H 2.596946 4.218081 4.500230 1.111392 0.000000 11 H 2.500844 4.181074 4.936204 1.105385 1.762985 12 C 3.519187 2.210334 3.478774 1.542028 2.177348 13 H 4.215939 2.594180 3.810555 2.176980 2.272993 14 H 4.184273 2.500947 4.313109 2.188326 2.890984 15 C 3.641029 2.528582 3.357775 3.099355 4.180715 16 C 4.062957 4.043198 3.429759 4.643632 5.605337 17 C 2.541803 3.632606 3.841128 2.734372 3.786818 18 H 4.426309 2.416426 3.989934 3.412336 4.468719 19 H 4.939431 4.921733 4.424819 5.615884 6.610051 20 H 4.119906 4.094702 2.811349 4.823596 5.653695 21 H 2.411171 4.420632 4.783096 2.700227 3.681347 22 O 2.917960 4.438562 3.952409 3.866951 4.808317 23 O 4.456025 2.903432 3.146861 4.305806 5.329869 11 12 13 14 15 11 H 0.000000 12 C 2.188376 0.000000 13 H 2.894343 1.111254 0.000000 14 H 2.312915 1.105776 1.764232 0.000000 15 C 3.289453 2.726201 3.776865 2.754248 0.000000 16 C 4.966257 4.638258 5.595793 4.963306 2.306202 17 C 2.759934 3.101253 4.181671 3.294624 1.399098 18 H 3.452925 2.699278 3.680593 2.325439 1.073829 19 H 5.814468 5.611163 6.601534 5.812372 3.065362 20 H 5.351476 4.816540 5.640783 5.346217 2.952413 21 H 2.328387 3.413671 4.470199 3.462008 2.261387 22 O 4.009335 4.301753 5.322764 4.630369 2.291858 23 O 4.628964 3.862219 4.800365 4.003860 1.411847 16 17 18 19 20 16 C 0.000000 17 C 2.304667 0.000000 18 H 3.242269 2.258767 0.000000 19 H 1.097136 3.062130 3.844308 0.000000 20 H 1.097886 2.953388 3.923850 1.865185 0.000000 21 H 3.241614 1.072892 2.827456 3.843659 3.923452 22 O 1.451924 1.411400 3.292594 2.074063 2.082362 23 O 1.452790 2.289704 2.064461 2.074243 2.083279 21 22 23 21 H 0.000000 22 O 2.064444 0.000000 23 O 3.292275 2.326530 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 -0.604924 -0.721049 1.445975 2 6 0 -1.000264 -1.359604 0.278832 3 6 0 -0.980849 1.353519 0.305052 4 6 0 -0.595658 0.686792 1.460566 5 1 0 -0.145768 -1.277548 2.257896 6 1 0 -0.849450 -2.432032 0.163583 7 1 0 -0.821542 2.427419 0.215011 8 1 0 -0.129848 1.220739 2.283510 9 6 0 -2.085542 -0.757483 -0.583922 10 1 0 -3.062330 -1.122169 -0.199109 11 1 0 -2.021652 -1.131511 -1.622140 12 6 0 -2.076904 0.784418 -0.566133 13 1 0 -3.047188 1.150546 -0.166904 14 1 0 -2.013563 1.181245 -1.596306 15 6 0 0.621226 0.707558 -0.948701 16 6 0 2.405540 -0.005891 0.326361 17 6 0 0.621774 -0.691478 -0.961910 18 1 0 0.297507 1.426037 -1.678156 19 1 0 3.450174 -0.006864 -0.008967 20 1 0 2.241946 -0.011618 1.411975 21 1 0 0.289905 -1.401360 -1.694732 22 8 0 1.745537 -1.163465 -0.250269 23 8 0 1.752641 1.163019 -0.237529 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9536041 1.0810947 0.9943261 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.1394293053 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex2\exo\endo ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999964 -0.008070 -0.000384 0.002689 Ang= -0.98 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.614389271561E-02 A.U. after 15 cycles NFock= 14 Conv=0.78D-08 -V/T= 0.9998 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 0.000001570 0.000013162 -0.000036206 2 6 0.000488563 0.000731254 -0.000194592 3 6 0.000621376 0.000362821 -0.000025938 4 6 0.000073100 -0.000078091 -0.000009250 5 1 0.000017444 0.000007768 -0.000016106 6 1 -0.000003027 0.000077412 -0.000157915 7 1 -0.000021454 -0.000012564 -0.000021982 8 1 0.000001765 0.000020507 -0.000053812 9 6 -0.000523149 -0.000976559 0.000232253 10 1 0.000005890 -0.000027949 0.000092629 11 1 0.000093167 -0.000074678 0.000054268 12 6 -0.000660153 -0.000081045 0.000187812 13 1 0.000059934 0.000111630 0.000037898 14 1 -0.000159118 0.000014762 -0.000084008 15 6 0.000105054 -0.000063169 0.000315311 16 6 -0.000286467 0.000400998 -0.000068015 17 6 0.000045241 -0.000560184 -0.000266651 18 1 -0.000254501 -0.000078174 -0.000024908 19 1 -0.000043136 0.000010080 0.000050676 20 1 -0.000031952 -0.000020596 0.000013038 21 1 0.000029017 -0.000036818 0.000147375 22 8 0.000970975 -0.000336170 -0.000271280 23 8 -0.000530137 0.000595604 0.000099405 ------------------------------------------------------------------- Cartesian Forces: Max 0.000976559 RMS 0.000290922 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000891463 RMS 0.000147581 Search for a saddle point. Step number 47 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 19 20 26 27 31 32 34 35 36 38 39 40 46 47 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.20885 -0.00014 0.00114 0.00399 0.00500 Eigenvalues --- 0.01002 0.01064 0.01277 0.01451 0.01615 Eigenvalues --- 0.01871 0.01964 0.02107 0.02181 0.02396 Eigenvalues --- 0.02494 0.02951 0.03090 0.03192 0.03648 Eigenvalues --- 0.03789 0.04152 0.04336 0.04696 0.04917 Eigenvalues --- 0.05547 0.05743 0.06039 0.06295 0.07124 Eigenvalues --- 0.07401 0.07790 0.08313 0.08799 0.09798 Eigenvalues --- 0.10208 0.10620 0.11264 0.13889 0.16637 Eigenvalues --- 0.19155 0.20084 0.20839 0.22481 0.22861 Eigenvalues --- 0.23001 0.23756 0.24571 0.25645 0.26932 Eigenvalues --- 0.27132 0.27665 0.28086 0.28204 0.28569 Eigenvalues --- 0.28814 0.33119 0.35954 0.43861 0.45267 Eigenvalues --- 0.49754 0.55783 0.67363 Eigenvectors required to have negative eigenvalues: R6 R18 R7 A29 D58 1 -0.57519 0.21363 0.20407 -0.19354 -0.16604 R2 D38 A22 R1 D36 1 -0.16383 -0.15706 -0.14610 0.14522 -0.13889 RFO step: Lambda0=1.534935560D-07 Lambda=-1.56235520D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.895 Iteration 1 RMS(Cart)= 0.04081117 RMS(Int)= 0.00359418 Iteration 2 RMS(Cart)= 0.00539820 RMS(Int)= 0.00108021 Iteration 3 RMS(Cart)= 0.00001178 RMS(Int)= 0.00108017 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00108017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62275 -0.00005 0.00000 -0.01024 -0.00981 2.61294 R2 2.66063 0.00002 0.00000 -0.00125 -0.00058 2.66005 R3 2.05253 -0.00002 0.00000 0.00192 0.00192 2.05446 R4 2.05809 -0.00008 0.00000 -0.00531 -0.00531 2.05278 R5 2.85638 -0.00089 0.00000 -0.02680 -0.02670 2.82967 R6 4.06042 -0.00003 0.00000 0.23043 0.22986 4.29028 R7 2.62401 0.00007 0.00000 0.01608 0.01627 2.64028 R8 2.05863 -0.00001 0.00000 0.00453 0.00453 2.06316 R9 2.85604 -0.00064 0.00000 -0.00462 -0.00485 2.85119 R10 2.05217 -0.00001 0.00000 -0.00265 -0.00265 2.04952 R11 2.10023 -0.00008 0.00000 -0.00008 -0.00008 2.10014 R12 2.08888 0.00015 0.00000 0.00452 0.00410 2.09297 R13 2.91401 0.00030 0.00000 0.00043 0.00048 2.91449 R14 5.21552 -0.00010 0.00000 -0.00574 -0.00532 5.21020 R15 2.09997 -0.00001 0.00000 0.00007 0.00007 2.10003 R16 2.08961 -0.00015 0.00000 0.00137 0.00211 2.09173 R17 5.20477 0.00001 0.00000 0.00695 0.00663 5.21141 R18 2.64391 0.00051 0.00000 0.00264 0.00292 2.64683 R19 2.02924 -0.00016 0.00000 0.00518 0.00518 2.03443 R20 2.66800 0.00013 0.00000 0.02419 0.02454 2.69254 R21 2.07329 0.00005 0.00000 0.00074 0.00074 2.07403 R22 2.07470 0.00003 0.00000 -0.00122 -0.00122 2.07348 R23 2.74374 0.00080 0.00000 0.02915 0.02832 2.77206 R24 2.74537 0.00008 0.00000 -0.00776 -0.00855 2.73682 R25 2.02747 0.00002 0.00000 -0.00809 -0.00809 2.01938 R26 2.66716 -0.00037 0.00000 -0.02919 -0.02887 2.63829 A1 2.06081 -0.00002 0.00000 0.00655 0.00677 2.06759 A2 2.10983 0.00000 0.00000 -0.00148 -0.00165 2.10818 A3 2.09646 0.00002 0.00000 -0.00252 -0.00267 2.09380 A4 2.09739 0.00007 0.00000 0.01087 0.01033 2.10772 A5 2.09583 -0.00005 0.00000 0.01930 0.01643 2.11226 A6 1.69865 -0.00011 0.00000 -0.04666 -0.04572 1.65293 A7 2.01671 -0.00004 0.00000 0.00174 0.00148 2.01819 A8 1.71181 0.00002 0.00000 0.00889 0.00872 1.72053 A9 1.65947 0.00017 0.00000 -0.04029 -0.04007 1.61940 A10 2.09618 0.00007 0.00000 -0.01287 -0.01438 2.08180 A11 2.09446 -0.00022 0.00000 -0.03005 -0.03263 2.06183 A12 2.01486 0.00012 0.00000 0.00147 -0.00045 2.01441 A13 2.05971 0.00007 0.00000 -0.00767 -0.00767 2.05205 A14 2.09708 -0.00001 0.00000 0.00625 0.00621 2.10328 A15 2.11008 -0.00005 0.00000 -0.00069 -0.00072 2.10936 A16 1.87832 -0.00006 0.00000 0.00480 0.00462 1.88294 A17 1.93886 0.00003 0.00000 -0.00560 -0.00480 1.93407 A18 1.96895 0.00008 0.00000 0.00276 0.00227 1.97121 A19 1.83897 0.00001 0.00000 -0.00426 -0.00417 1.83480 A20 1.90608 0.00001 0.00000 -0.00223 -0.00191 1.90417 A21 1.92714 -0.00008 0.00000 0.00408 0.00358 1.93073 A22 1.34563 -0.00007 0.00000 0.04382 0.04382 1.38944 A23 1.96842 0.00008 0.00000 0.00104 -0.00036 1.96807 A24 1.87766 0.00004 0.00000 0.00134 0.00186 1.87951 A25 1.93943 -0.00016 0.00000 -0.00601 -0.00543 1.93400 A26 1.90572 0.00001 0.00000 0.00334 0.00346 1.90918 A27 1.92667 0.00008 0.00000 0.01001 0.01052 1.93719 A28 1.84053 -0.00006 0.00000 -0.01060 -0.01088 1.82965 A29 1.34285 -0.00006 0.00000 -0.04731 -0.04693 1.29592 A30 1.74176 -0.00010 0.00000 0.04321 0.04415 1.78591 A31 0.97257 0.00007 0.00000 0.04968 0.05447 1.02704 A32 2.54914 -0.00023 0.00000 -0.02106 -0.02216 2.52698 A33 2.29529 0.00001 0.00000 -0.03498 -0.03997 2.25532 A34 1.90395 0.00033 0.00000 -0.00538 -0.00618 1.89777 A35 1.94756 -0.00026 0.00000 -0.03111 -0.03512 1.91244 A36 2.03096 -0.00003 0.00000 0.00051 0.00042 2.03138 A37 1.88675 -0.00002 0.00000 -0.00545 -0.00527 1.88148 A38 1.88598 -0.00011 0.00000 0.00037 0.00055 1.88652 A39 1.89739 -0.00009 0.00000 -0.01324 -0.01310 1.88429 A40 1.89762 -0.00005 0.00000 0.01095 0.01116 1.90878 A41 1.85776 0.00033 0.00000 0.00766 0.00681 1.86457 A42 0.88347 -0.00014 0.00000 -0.01660 -0.01723 0.86624 A43 1.88093 -0.00010 0.00000 -0.04728 -0.04764 1.83329 A44 1.52595 0.00005 0.00000 -0.07044 -0.06875 1.45719 A45 1.77820 0.00010 0.00000 -0.00357 -0.00302 1.77518 A46 1.73282 0.00006 0.00000 -0.03773 -0.03766 1.69516 A47 0.97018 0.00005 0.00000 -0.03476 -0.03247 0.93771 A48 2.54971 -0.00008 0.00000 -0.00596 -0.00674 2.54297 A49 2.30225 0.00005 0.00000 0.03348 0.02769 2.32993 A50 1.90704 0.00000 0.00000 0.01651 0.01522 1.92226 A51 1.94917 -0.00006 0.00000 0.01903 0.01630 1.96547 A52 1.87084 -0.00022 0.00000 -0.00669 -0.00617 1.86467 A53 1.87140 -0.00043 0.00000 -0.00946 -0.00887 1.86253 D1 2.94614 0.00003 0.00000 -0.03681 -0.03685 2.90929 D2 -0.61502 -0.00006 0.00000 0.05056 0.05104 -0.56398 D3 1.13437 0.00005 0.00000 -0.02097 -0.02097 1.11340 D4 -0.00395 0.00002 0.00000 -0.05154 -0.05168 -0.05563 D5 2.71808 -0.00008 0.00000 0.03583 0.03620 2.75428 D6 -1.81571 0.00004 0.00000 -0.03569 -0.03580 -1.85152 D7 -0.00170 0.00002 0.00000 -0.04353 -0.04357 -0.04527 D8 -2.95194 -0.00003 0.00000 -0.03121 -0.03123 -2.98317 D9 2.94991 0.00003 0.00000 -0.02882 -0.02876 2.92115 D10 -0.00034 -0.00002 0.00000 -0.01649 -0.01642 -0.01675 D11 -1.52036 -0.00001 0.00000 -0.08723 -0.08722 -1.60759 D12 2.75808 0.00000 0.00000 -0.08192 -0.08234 2.67575 D13 0.58343 0.00002 0.00000 -0.08507 -0.08507 0.49836 D14 1.22023 -0.00007 0.00000 -0.00186 -0.00179 1.21844 D15 -0.78451 -0.00007 0.00000 0.00345 0.00310 -0.78141 D16 -2.95917 -0.00005 0.00000 0.00030 0.00037 -2.95880 D17 2.99125 0.00003 0.00000 -0.01191 -0.01188 2.97937 D18 0.98651 0.00003 0.00000 -0.00661 -0.00699 0.97952 D19 -1.18815 0.00005 0.00000 -0.00975 -0.00972 -1.19786 D20 -2.53130 -0.00005 0.00000 -0.00952 -0.00994 -2.54124 D21 -1.00442 0.00007 0.00000 -0.02656 -0.02589 -1.03031 D22 2.94960 0.00002 0.00000 -0.02310 -0.02443 2.92517 D23 1.00147 0.00007 0.00000 -0.02774 -0.02781 0.97366 D24 1.62243 -0.00010 0.00000 -0.01137 -0.01159 1.61083 D25 -3.13388 0.00002 0.00000 -0.02842 -0.02754 3.12176 D26 0.82014 -0.00003 0.00000 -0.02495 -0.02608 0.79406 D27 -1.12799 0.00002 0.00000 -0.02960 -0.02946 -1.15745 D28 -0.41507 -0.00010 0.00000 -0.00647 -0.00647 -0.42154 D29 1.11180 0.00003 0.00000 -0.02351 -0.02242 1.08938 D30 -1.21736 -0.00002 0.00000 -0.02005 -0.02096 -1.23832 D31 3.11770 0.00003 0.00000 -0.02469 -0.02434 3.09336 D32 -2.95321 -0.00006 0.00000 -0.04700 -0.04649 -2.99969 D33 -0.00445 0.00000 0.00000 -0.05863 -0.05809 -0.06254 D34 0.62024 -0.00001 0.00000 0.06199 0.06148 0.68172 D35 -2.71419 0.00005 0.00000 0.05035 0.04988 -2.66432 D36 -0.59190 -0.00006 0.00000 -0.09734 -0.09685 -0.68875 D37 1.51067 0.00002 0.00000 -0.09163 -0.09149 1.41918 D38 -2.76599 -0.00011 0.00000 -0.10672 -0.10627 -2.87226 D39 2.96229 -0.00001 0.00000 0.00974 0.00996 2.97225 D40 -1.21831 0.00008 0.00000 0.01545 0.01531 -1.20300 D41 0.78821 -0.00005 0.00000 0.00036 0.00054 0.78875 D42 -0.72559 -0.00003 0.00000 -0.04171 -0.04175 -0.76734 D43 -2.75468 0.00002 0.00000 -0.04219 -0.04249 -2.79718 D44 1.47249 0.00004 0.00000 -0.03921 -0.03968 1.43281 D45 0.00474 0.00009 0.00000 0.10530 0.10557 0.11030 D46 -2.08168 -0.00002 0.00000 0.10068 0.10109 -1.98059 D47 2.18579 0.00000 0.00000 0.10590 0.10629 2.29208 D48 2.09257 0.00007 0.00000 0.11159 0.11154 2.20411 D49 0.00615 -0.00003 0.00000 0.10697 0.10707 0.11322 D50 -2.00956 -0.00002 0.00000 0.11219 0.11226 -1.89730 D51 -2.17631 0.00005 0.00000 0.10745 0.10742 -2.06890 D52 2.02045 -0.00006 0.00000 0.10283 0.10294 2.12339 D53 0.00474 -0.00004 0.00000 0.10805 0.10814 0.11287 D54 0.59859 -0.00012 0.00000 -0.00227 -0.00209 0.59650 D55 -1.24134 0.00006 0.00000 0.02760 0.02781 -1.21353 D56 2.68378 0.00007 0.00000 -0.06204 -0.06166 2.62212 D57 1.33111 0.00003 0.00000 -0.04930 -0.04825 1.28286 D58 0.72009 0.00000 0.00000 -0.03291 -0.03381 0.68628 D59 -1.47739 -0.00005 0.00000 -0.03729 -0.03716 -1.51455 D60 2.74957 -0.00007 0.00000 -0.04034 -0.04037 2.70920 D61 1.24021 0.00006 0.00000 0.01414 0.01209 1.25230 D62 -2.70202 0.00013 0.00000 -0.08537 -0.08393 -2.78596 D63 -1.34810 -0.00006 0.00000 -0.04493 -0.04561 -1.39371 D64 -0.89796 0.00007 0.00000 0.01523 0.01491 -0.88305 D65 0.00063 -0.00005 0.00000 -0.01058 -0.01038 -0.00975 D66 0.89914 0.00007 0.00000 -0.11578 -0.11813 0.78101 D67 -2.81681 0.00001 0.00000 0.03472 0.03473 -2.78208 D68 -1.81219 0.00009 0.00000 -0.11378 -0.11202 -1.92420 D69 -0.91360 -0.00004 0.00000 -0.13959 -0.13731 -1.05090 D70 -0.01509 0.00008 0.00000 -0.24479 -0.24505 -0.26014 D71 2.55214 0.00002 0.00000 -0.09429 -0.09219 2.45995 D72 1.92791 -0.00001 0.00000 0.03686 0.03686 1.96478 D73 2.82650 -0.00014 0.00000 0.01104 0.01157 2.83807 D74 -2.55817 -0.00002 0.00000 -0.09415 -0.09618 -2.65435 D75 0.00906 -0.00008 0.00000 0.05635 0.05669 0.06575 D76 2.45921 0.00011 0.00000 0.03475 0.03358 2.49278 D77 -0.10247 0.00007 0.00000 -0.03401 -0.03359 -0.13606 D78 -2.77312 -0.00006 0.00000 0.08796 0.08852 -2.68460 D79 -2.17045 -0.00007 0.00000 0.03201 0.03216 -2.13829 D80 1.89339 0.00003 0.00000 0.04387 0.04366 1.93705 D81 -0.14794 -0.00005 0.00000 0.03367 0.03366 -0.11428 D82 2.17646 0.00005 0.00000 -0.00315 -0.00331 2.17316 D83 -1.88775 -0.00009 0.00000 0.00502 0.00512 -1.88263 D84 0.15343 -0.00003 0.00000 -0.00089 -0.00091 0.15252 D85 -1.89847 0.00011 0.00000 -0.00791 -0.00727 -1.90574 D86 -2.45497 0.00007 0.00000 0.03357 0.03359 -2.42139 D87 0.08813 0.00004 0.00000 -0.05654 -0.05666 0.03146 D88 2.77957 0.00003 0.00000 0.06671 0.06616 2.84573 Item Value Threshold Converged? Maximum Force 0.000891 0.000450 NO RMS Force 0.000148 0.000300 YES Maximum Displacement 0.176362 0.001800 NO RMS Displacement 0.041602 0.001200 NO Predicted change in Energy=-7.685872D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.599496 -1.368076 -1.677438 2 6 0 -2.218251 -1.363871 -1.740913 3 6 0 -3.484178 1.008756 -1.374665 4 6 0 -4.267438 -0.139507 -1.516432 5 1 0 -4.149533 -2.301330 -1.585571 6 1 0 -1.654971 -2.288099 -1.648525 7 1 0 -3.964668 1.954158 -1.115202 8 1 0 -5.333027 -0.114241 -1.316051 9 6 0 -1.476895 -0.210913 -2.343641 10 1 0 -1.316240 -0.433887 -3.420473 11 1 0 -0.460739 -0.127076 -1.911120 12 6 0 -2.234987 1.125791 -2.212670 13 1 0 -2.537387 1.478837 -3.222063 14 1 0 -1.571940 1.921007 -1.821243 15 6 0 -2.604242 0.648102 0.396705 16 6 0 -3.853495 -0.860570 1.612390 17 6 0 -1.937057 -0.583186 0.372332 18 1 0 -2.196382 1.642116 0.464481 19 1 0 -3.853744 -0.932252 2.707575 20 1 0 -4.716034 -1.298793 1.094776 21 1 0 -0.919013 -0.865041 0.210853 22 8 0 -2.643460 -1.527505 1.119601 23 8 0 -3.737483 0.537660 1.253276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382709 0.000000 3 C 2.398812 2.714050 0.000000 4 C 1.407640 2.397630 1.397177 0.000000 5 H 1.087172 2.152396 3.382875 2.166139 0.000000 6 H 2.151384 1.086286 3.780245 3.385097 2.495391 7 H 3.389203 3.801422 1.091777 2.153158 4.285394 8 H 2.169754 3.382886 2.163978 1.084560 2.501331 9 C 2.507646 1.497398 2.540805 2.911444 3.476709 10 H 3.020618 2.121182 3.311571 3.524429 3.857687 11 H 3.383264 2.155801 3.274001 3.827126 4.294247 12 C 2.892703 2.534019 1.508783 2.493308 3.975411 13 H 3.408644 3.221279 2.128443 2.919125 4.423435 14 H 3.866488 3.348820 2.165246 3.406514 4.952540 15 C 3.059015 2.960817 2.010500 2.654552 3.875112 16 C 3.338420 3.764569 3.543059 3.237407 3.519997 17 C 2.753418 2.270318 2.824864 3.032319 3.417667 18 H 3.951936 3.728297 2.332814 3.374533 4.854717 19 H 4.413947 4.759221 4.535281 4.317618 4.515857 20 H 2.989420 3.779456 3.597275 2.891987 2.917236 21 H 3.317178 2.397132 3.550359 3.836908 3.965642 22 O 2.960211 2.896570 3.655241 3.393010 3.191397 23 O 3.498565 3.858634 2.681822 2.900119 4.035926 6 7 8 9 10 6 H 0.000000 7 H 4.859617 0.000000 8 H 4.285359 2.488176 0.000000 9 C 2.197636 3.519320 3.991872 0.000000 10 H 2.587014 4.246317 4.545915 1.111348 0.000000 11 H 2.482975 4.152414 4.908509 1.107554 1.761863 12 C 3.508465 2.209621 3.455352 1.542283 2.176116 13 H 4.176660 2.588808 3.739837 2.179798 2.277955 14 H 4.213467 2.494943 4.306185 2.197047 2.858049 15 C 3.702075 2.417107 3.310736 3.085177 4.171390 16 C 4.183888 3.921072 3.364787 4.660522 5.652383 17 C 2.658978 3.572405 3.821408 2.779721 3.846176 18 H 4.494943 2.391570 4.011687 3.440484 4.491916 19 H 5.064438 4.791377 4.364286 5.628901 6.651336 20 H 4.227829 4.003778 2.756072 4.847496 5.717878 21 H 2.454387 4.356870 4.730609 2.695284 3.678344 22 O 3.036138 4.343030 3.894033 3.884371 4.854872 23 O 4.554363 2.769073 3.093894 4.313750 5.352593 11 12 13 14 15 11 H 0.000000 12 C 2.192844 0.000000 13 H 2.934279 1.111288 0.000000 14 H 2.331843 1.106894 1.757811 0.000000 15 C 3.243696 2.678316 3.713499 2.757758 0.000000 16 C 4.946102 4.603942 5.529638 4.973178 2.305345 17 C 2.757119 3.113134 4.187125 3.349040 1.400643 18 H 3.433071 2.726760 3.705881 2.385842 1.076572 19 H 5.787326 5.573574 6.535041 5.818755 3.065762 20 H 5.340025 4.793058 5.576453 5.362425 2.955904 21 H 2.292897 3.401274 4.460696 3.509671 2.272474 22 O 3.988827 4.279119 5.281987 4.657140 2.292898 23 O 4.603513 3.823111 4.728077 4.006981 1.424832 16 17 18 19 20 16 C 0.000000 17 C 2.299439 0.000000 18 H 3.213589 2.242256 0.000000 19 H 1.097529 3.041200 3.795483 0.000000 20 H 1.097241 2.959177 3.923629 1.865212 0.000000 21 H 3.252001 1.068612 2.825214 3.853671 3.922604 22 O 1.466912 1.396121 3.267347 2.083453 2.085303 23 O 1.448264 2.296496 2.053537 2.071025 2.086922 21 22 23 21 H 0.000000 22 O 2.058736 0.000000 23 O 3.316322 2.340868 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 -0.667465 -0.812803 1.403641 2 6 0 -1.127421 -1.367563 0.223570 3 6 0 -0.854268 1.330113 0.341892 4 6 0 -0.549331 0.587486 1.485404 5 1 0 -0.250136 -1.439670 2.187745 6 1 0 -1.033317 -2.433558 0.036981 7 1 0 -0.645709 2.401717 0.329824 8 1 0 -0.057512 1.049927 2.334246 9 6 0 -2.120446 -0.645119 -0.633272 10 1 0 -3.137368 -0.973241 -0.327824 11 1 0 -2.023546 -0.952851 -1.692794 12 6 0 -2.024368 0.888569 -0.502107 13 1 0 -2.950107 1.276767 -0.025377 14 1 0 -1.994974 1.370671 -1.498063 15 6 0 0.621572 0.745152 -0.891731 16 6 0 2.402830 -0.064295 0.327503 17 6 0 0.632505 -0.649737 -1.018093 18 1 0 0.384139 1.493548 -1.628300 19 1 0 3.444873 -0.068938 -0.017016 20 1 0 2.246845 -0.146934 1.410451 21 1 0 0.238250 -1.325438 -1.746051 22 8 0 1.712759 -1.187507 -0.315947 23 8 0 1.774356 1.147156 -0.157136 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9559599 1.0840706 0.9950959 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.3185495905 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex2\exo\endo ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999363 -0.031329 0.000902 0.017058 Ang= -4.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.554520832873E-02 A.U. after 16 cycles NFock= 15 Conv=0.95D-08 -V/T= 0.9999 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 -0.003093613 0.000994763 0.000187440 2 6 -0.000325413 -0.002751544 0.005493262 3 6 -0.001056797 -0.000389492 0.002341729 4 6 -0.000797133 -0.003409395 0.000927560 5 1 -0.000146675 0.000069143 -0.000179344 6 1 -0.000168490 -0.001035148 -0.000223331 7 1 -0.000271881 0.000457073 -0.000031831 8 1 0.000013365 -0.000085566 -0.000178010 9 6 0.003404733 0.004276798 -0.002462921 10 1 0.000203746 0.000191681 -0.000541963 11 1 -0.000181003 0.000651241 -0.000316955 12 6 0.003628352 0.003142457 -0.001345599 13 1 -0.000041382 -0.000516611 -0.000306716 14 1 0.000760111 -0.001196964 -0.000183426 15 6 -0.003525424 0.004556655 -0.000691824 16 6 0.001699605 -0.002114042 0.000151274 17 6 0.000293386 -0.002712160 -0.004877784 18 1 0.001258424 0.001202623 -0.000926928 19 1 0.000077721 -0.000166252 -0.000309815 20 1 0.000116136 0.000163318 -0.000185034 21 1 0.000989804 0.000254900 0.000443886 22 8 -0.005123218 0.002274375 0.002916239 23 8 0.002285650 -0.003857854 0.000300092 ------------------------------------------------------------------- Cartesian Forces: Max 0.005493262 RMS 0.001984467 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005650376 RMS 0.000949994 Search for a saddle point. Step number 48 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 28 30 32 47 48 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.20791 -0.00180 0.00119 0.00399 0.00479 Eigenvalues --- 0.00942 0.01043 0.01277 0.01470 0.01597 Eigenvalues --- 0.01893 0.01957 0.02110 0.02177 0.02410 Eigenvalues --- 0.02501 0.02949 0.03116 0.03230 0.03636 Eigenvalues --- 0.03790 0.04145 0.04340 0.04738 0.04994 Eigenvalues --- 0.05564 0.05755 0.06035 0.06322 0.07144 Eigenvalues --- 0.07405 0.07806 0.08325 0.08702 0.09786 Eigenvalues --- 0.10201 0.10610 0.11235 0.13883 0.16694 Eigenvalues --- 0.19284 0.20114 0.21082 0.22516 0.22873 Eigenvalues --- 0.23084 0.23707 0.24596 0.25707 0.26932 Eigenvalues --- 0.27154 0.27667 0.28093 0.28249 0.28583 Eigenvalues --- 0.28814 0.33102 0.35975 0.44002 0.45318 Eigenvalues --- 0.49720 0.55722 0.67354 Eigenvectors required to have negative eigenvalues: R6 R18 R7 A29 D58 1 -0.55775 0.21315 0.20686 -0.19379 -0.17828 R2 D38 R1 A22 D36 1 -0.15928 -0.15616 0.14600 -0.14559 -0.13857 RFO step: Lambda0=1.402908294D-04 Lambda=-1.84291634D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.717 Iteration 1 RMS(Cart)= 0.03802078 RMS(Int)= 0.00140081 Iteration 2 RMS(Cart)= 0.00159166 RMS(Int)= 0.00062643 Iteration 3 RMS(Cart)= 0.00000194 RMS(Int)= 0.00062642 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00062642 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61294 0.00226 0.00000 -0.00539 -0.00500 2.60794 R2 2.66005 -0.00181 0.00000 -0.00195 -0.00153 2.65852 R3 2.05446 0.00000 0.00000 0.00055 0.00055 2.05501 R4 2.05278 0.00077 0.00000 -0.00082 -0.00082 2.05196 R5 2.82967 0.00565 0.00000 0.03327 0.03310 2.86277 R6 4.29028 -0.00290 0.00000 0.08052 0.08067 4.37095 R7 2.64028 0.00253 0.00000 -0.00144 -0.00147 2.63881 R8 2.06316 0.00051 0.00000 0.00403 0.00403 2.06719 R9 2.85119 0.00421 0.00000 0.02428 0.02419 2.87538 R10 2.04952 -0.00005 0.00000 -0.00100 -0.00100 2.04852 R11 2.10014 0.00052 0.00000 0.00230 0.00230 2.10244 R12 2.09297 -0.00076 0.00000 -0.00325 -0.00246 2.09052 R13 2.91449 0.00000 0.00000 -0.00810 -0.00704 2.90745 R14 5.21020 0.00086 0.00000 0.12503 0.12422 5.33442 R15 2.10003 0.00013 0.00000 -0.00273 -0.00273 2.09730 R16 2.09173 -0.00074 0.00000 -0.00407 -0.00391 2.08781 R17 5.21141 -0.00024 0.00000 -0.18832 -0.18808 5.02333 R18 2.64683 0.00175 0.00000 0.00224 0.00096 2.64779 R19 2.03443 0.00153 0.00000 0.01268 0.01268 2.04710 R20 2.69254 -0.00004 0.00000 -0.00235 -0.00220 2.69035 R21 2.07403 -0.00030 0.00000 -0.00109 -0.00109 2.07294 R22 2.07348 -0.00007 0.00000 0.00173 0.00173 2.07521 R23 2.77206 -0.00408 0.00000 -0.02597 -0.02610 2.74597 R24 2.73682 -0.00022 0.00000 -0.00509 -0.00530 2.73152 R25 2.01938 0.00081 0.00000 0.00195 0.00195 2.02133 R26 2.63829 0.00229 0.00000 0.00376 0.00378 2.64207 A1 2.06759 -0.00012 0.00000 0.00336 0.00336 2.07095 A2 2.10818 0.00020 0.00000 0.00155 0.00150 2.10968 A3 2.09380 -0.00011 0.00000 -0.00245 -0.00245 2.09135 A4 2.10772 -0.00043 0.00000 0.00516 0.00529 2.11301 A5 2.11226 0.00041 0.00000 -0.00072 -0.00101 2.11125 A6 1.65293 -0.00028 0.00000 -0.01229 -0.01136 1.64156 A7 2.01819 0.00006 0.00000 -0.00079 -0.00072 2.01746 A8 1.72053 0.00062 0.00000 0.01625 0.01611 1.73664 A9 1.61940 -0.00044 0.00000 -0.01523 -0.01607 1.60332 A10 2.08180 -0.00045 0.00000 -0.00833 -0.00808 2.07372 A11 2.06183 0.00107 0.00000 0.02081 0.02035 2.08219 A12 2.01441 -0.00056 0.00000 -0.02107 -0.02075 1.99366 A13 2.05205 0.00017 0.00000 -0.00042 -0.00072 2.05133 A14 2.10328 -0.00020 0.00000 0.00050 0.00071 2.10399 A15 2.10936 0.00007 0.00000 0.00010 0.00022 2.10958 A16 1.88294 0.00040 0.00000 -0.00418 -0.00368 1.87926 A17 1.93407 -0.00010 0.00000 -0.00231 -0.00298 1.93109 A18 1.97121 -0.00032 0.00000 0.00082 -0.00010 1.97111 A19 1.83480 0.00007 0.00000 -0.00140 -0.00177 1.83303 A20 1.90417 -0.00009 0.00000 0.00182 0.00173 1.90590 A21 1.93073 0.00008 0.00000 0.00491 0.00645 1.93718 A22 1.38944 -0.00039 0.00000 -0.03054 -0.03151 1.35794 A23 1.96807 -0.00094 0.00000 -0.00059 -0.00158 1.96649 A24 1.87951 0.00062 0.00000 -0.01030 -0.00947 1.87005 A25 1.93400 0.00043 0.00000 0.00698 0.00624 1.94024 A26 1.90918 -0.00036 0.00000 -0.00006 -0.00055 1.90863 A27 1.93719 0.00026 0.00000 -0.02190 -0.02053 1.91666 A28 1.82965 0.00007 0.00000 0.02822 0.02815 1.85780 A29 1.29592 -0.00053 0.00000 0.05124 0.05042 1.34634 A30 1.78591 0.00010 0.00000 -0.04580 -0.04837 1.73755 A31 1.02704 -0.00053 0.00000 0.01583 0.01750 1.04454 A32 2.52698 0.00251 0.00000 0.08582 0.08742 2.61440 A33 2.25532 0.00018 0.00000 -0.01889 -0.01954 2.23579 A34 1.89777 -0.00251 0.00000 -0.01866 -0.01913 1.87864 A35 1.91244 0.00182 0.00000 0.00252 0.00218 1.91463 A36 2.03138 0.00010 0.00000 -0.00113 -0.00116 2.03022 A37 1.88148 -0.00006 0.00000 0.00438 0.00445 1.88593 A38 1.88652 0.00043 0.00000 -0.00016 0.00002 1.88654 A39 1.88429 0.00033 0.00000 0.00714 0.00726 1.89155 A40 1.90878 0.00004 0.00000 -0.00097 -0.00092 1.90785 A41 1.86457 -0.00096 0.00000 -0.01017 -0.01064 1.85393 A42 0.86624 0.00105 0.00000 -0.01654 -0.01620 0.85003 A43 1.83329 0.00030 0.00000 0.00591 0.00546 1.83874 A44 1.45719 0.00029 0.00000 -0.04667 -0.04652 1.41067 A45 1.77518 -0.00014 0.00000 -0.01765 -0.01739 1.75779 A46 1.69516 -0.00042 0.00000 0.03764 0.03628 1.73144 A47 0.93771 0.00006 0.00000 -0.05570 -0.05523 0.88248 A48 2.54297 0.00116 0.00000 -0.04558 -0.04484 2.49813 A49 2.32993 -0.00015 0.00000 0.00913 0.00809 2.33803 A50 1.92226 -0.00048 0.00000 0.00045 0.00098 1.92324 A51 1.96547 0.00046 0.00000 0.01377 0.01230 1.97777 A52 1.86467 0.00138 0.00000 0.00747 0.00706 1.87172 A53 1.86253 0.00254 0.00000 0.01416 0.01413 1.87666 D1 2.90929 -0.00021 0.00000 0.00056 0.00126 2.91055 D2 -0.56398 -0.00005 0.00000 0.01347 0.01413 -0.54985 D3 1.11340 -0.00068 0.00000 -0.01210 -0.01182 1.10159 D4 -0.05563 0.00002 0.00000 -0.01499 -0.01476 -0.07039 D5 2.75428 0.00018 0.00000 -0.00208 -0.00189 2.75240 D6 -1.85152 -0.00044 0.00000 -0.02765 -0.02784 -1.87935 D7 -0.04527 0.00036 0.00000 -0.02702 -0.02723 -0.07251 D8 -2.98317 0.00013 0.00000 -0.02798 -0.02837 -3.01154 D9 2.92115 0.00016 0.00000 -0.01119 -0.01098 2.91016 D10 -0.01675 -0.00007 0.00000 -0.01215 -0.01211 -0.02887 D11 -1.60759 -0.00012 0.00000 0.04438 0.04467 -1.56291 D12 2.67575 -0.00037 0.00000 0.04964 0.05041 2.72615 D13 0.49836 -0.00015 0.00000 0.04433 0.04427 0.54263 D14 1.21844 -0.00006 0.00000 0.05775 0.05798 1.27642 D15 -0.78141 -0.00031 0.00000 0.06301 0.06371 -0.71770 D16 -2.95880 -0.00009 0.00000 0.05769 0.05757 -2.90122 D17 2.97937 0.00042 0.00000 0.06823 0.06790 3.04727 D18 0.97952 0.00017 0.00000 0.07349 0.07363 1.05315 D19 -1.19786 0.00039 0.00000 0.06817 0.06749 -1.13037 D20 -2.54124 0.00024 0.00000 -0.01340 -0.01258 -2.55382 D21 -1.03031 -0.00026 0.00000 0.02703 0.02689 -1.00342 D22 2.92517 -0.00021 0.00000 0.02918 0.02945 2.95462 D23 0.97366 -0.00073 0.00000 0.02269 0.02305 0.99671 D24 1.61083 0.00062 0.00000 -0.01900 -0.01842 1.59241 D25 3.12176 0.00013 0.00000 0.02142 0.02105 -3.14037 D26 0.79406 0.00018 0.00000 0.02358 0.02361 0.81767 D27 -1.15745 -0.00035 0.00000 0.01708 0.01721 -1.14025 D28 -0.42154 0.00057 0.00000 -0.01737 -0.01651 -0.43805 D29 1.08938 0.00007 0.00000 0.02306 0.02297 1.11235 D30 -1.23832 0.00012 0.00000 0.02521 0.02552 -1.21279 D31 3.09336 -0.00040 0.00000 0.01871 0.01912 3.11248 D32 -2.99969 -0.00005 0.00000 -0.03408 -0.03426 -3.03395 D33 -0.06254 0.00015 0.00000 -0.03307 -0.03307 -0.09561 D34 0.68172 0.00000 0.00000 -0.01077 -0.01134 0.67038 D35 -2.66432 0.00020 0.00000 -0.00976 -0.01014 -2.67446 D36 -0.68875 0.00021 0.00000 0.06983 0.07059 -0.61816 D37 1.41918 -0.00041 0.00000 0.06241 0.06258 1.48176 D38 -2.87226 0.00024 0.00000 0.09384 0.09405 -2.77821 D39 2.97225 0.00025 0.00000 0.08902 0.08939 3.06164 D40 -1.20300 -0.00037 0.00000 0.08160 0.08138 -1.12163 D41 0.78875 0.00028 0.00000 0.11303 0.11284 0.90159 D42 -0.76734 0.00061 0.00000 -0.04866 -0.04820 -0.81554 D43 -2.79718 0.00015 0.00000 -0.04184 -0.04145 -2.83863 D44 1.43281 0.00017 0.00000 -0.04566 -0.04574 1.38706 D45 0.11030 -0.00013 0.00000 -0.08207 -0.08200 0.02831 D46 -1.98059 -0.00006 0.00000 -0.06865 -0.06869 -2.04929 D47 2.29208 -0.00008 0.00000 -0.09037 -0.09072 2.20136 D48 2.20411 0.00010 0.00000 -0.08556 -0.08552 2.11860 D49 0.11322 0.00018 0.00000 -0.07214 -0.07221 0.04100 D50 -1.89730 0.00016 0.00000 -0.09386 -0.09424 -1.99154 D51 -2.06890 0.00018 0.00000 -0.08345 -0.08301 -2.15191 D52 2.12339 0.00026 0.00000 -0.07003 -0.06971 2.05368 D53 0.11287 0.00024 0.00000 -0.09175 -0.09174 0.02114 D54 0.59650 0.00081 0.00000 0.03964 0.03948 0.63598 D55 -1.21353 0.00014 0.00000 0.06235 0.06238 -1.15115 D56 2.62212 -0.00004 0.00000 0.04871 0.04887 2.67099 D57 1.28286 0.00019 0.00000 0.06338 0.06229 1.34515 D58 0.68628 -0.00131 0.00000 -0.05301 -0.05505 0.63123 D59 -1.51455 -0.00060 0.00000 -0.04105 -0.04239 -1.55694 D60 2.70920 -0.00034 0.00000 -0.04618 -0.04722 2.66198 D61 1.25230 -0.00020 0.00000 0.07742 0.07736 1.32966 D62 -2.78596 0.00006 0.00000 0.07924 0.07949 -2.70647 D63 -1.39371 0.00059 0.00000 0.03399 0.03315 -1.36055 D64 -0.88305 -0.00100 0.00000 -0.06146 -0.05998 -0.94303 D65 -0.00975 -0.00004 0.00000 -0.06973 -0.06851 -0.07827 D66 0.78101 -0.00035 0.00000 -0.11887 -0.11818 0.66283 D67 -2.78208 -0.00079 0.00000 -0.04434 -0.04315 -2.82523 D68 -1.92420 -0.00034 0.00000 -0.04898 -0.04825 -1.97246 D69 -1.05090 0.00062 0.00000 -0.05726 -0.05678 -1.10769 D70 -0.26014 0.00031 0.00000 -0.10640 -0.10645 -0.36659 D71 2.45995 -0.00013 0.00000 -0.03186 -0.03142 2.42854 D72 1.96478 -0.00011 0.00000 0.00154 0.00141 1.96619 D73 2.83807 0.00085 0.00000 -0.00673 -0.00712 2.83096 D74 -2.65435 0.00054 0.00000 -0.05587 -0.05679 -2.71113 D75 0.06575 0.00010 0.00000 0.01867 0.01825 0.08400 D76 2.49278 -0.00054 0.00000 0.00672 0.00824 2.50103 D77 -0.13606 -0.00021 0.00000 -0.03644 -0.03620 -0.17226 D78 -2.68460 0.00030 0.00000 0.01130 0.01159 -2.67300 D79 -2.13829 0.00003 0.00000 -0.02451 -0.02433 -2.16262 D80 1.93705 -0.00027 0.00000 -0.03049 -0.03049 1.90656 D81 -0.11428 0.00002 0.00000 -0.02767 -0.02750 -0.14178 D82 2.17316 -0.00004 0.00000 0.03995 0.03994 2.21310 D83 -1.88263 0.00042 0.00000 0.03774 0.03786 -1.84476 D84 0.15252 0.00031 0.00000 0.04011 0.04016 0.19268 D85 -1.90574 -0.00015 0.00000 0.00758 0.00791 -1.89783 D86 -2.42139 -0.00022 0.00000 0.00120 0.00234 -2.41905 D87 0.03146 -0.00006 0.00000 0.00606 0.00622 0.03768 D88 2.84573 -0.00050 0.00000 0.06349 0.06412 2.90985 Item Value Threshold Converged? Maximum Force 0.005650 0.000450 NO RMS Force 0.000950 0.000300 NO Maximum Displacement 0.199124 0.001800 NO RMS Displacement 0.037982 0.001200 NO Predicted change in Energy=-7.853290D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.604120 -1.385376 -1.670042 2 6 0 -2.226361 -1.385929 -1.749752 3 6 0 -3.486235 0.990042 -1.372112 4 6 0 -4.270754 -0.155586 -1.520434 5 1 0 -4.157812 -2.316172 -1.571934 6 1 0 -1.659770 -2.307012 -1.651487 7 1 0 -3.978949 1.941675 -1.152424 8 1 0 -5.338295 -0.126591 -1.334325 9 6 0 -1.481040 -0.222231 -2.370445 10 1 0 -1.377172 -0.429439 -3.458595 11 1 0 -0.444324 -0.174207 -1.987414 12 6 0 -2.202543 1.122985 -2.178142 13 1 0 -2.480280 1.536514 -3.169911 14 1 0 -1.515103 1.853987 -1.715871 15 6 0 -2.637154 0.683037 0.390325 16 6 0 -3.845227 -0.864304 1.615805 17 6 0 -1.938952 -0.531723 0.380445 18 1 0 -2.234167 1.684975 0.475290 19 1 0 -3.862953 -0.944753 2.709659 20 1 0 -4.693601 -1.311524 1.080829 21 1 0 -0.926736 -0.804620 0.168128 22 8 0 -2.622510 -1.487441 1.138135 23 8 0 -3.746602 0.535773 1.270253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380063 0.000000 3 C 2.396929 2.715720 0.000000 4 C 1.406829 2.397055 1.396399 0.000000 5 H 1.087466 2.151156 3.379644 2.164149 0.000000 6 H 2.151802 1.085852 3.779495 3.385712 2.499325 7 H 3.387874 3.808059 1.093909 2.149206 4.282201 8 H 2.169011 3.382698 2.162966 1.084030 2.498853 9 C 2.520107 1.514912 2.546975 2.917099 3.491034 10 H 3.011982 2.134512 3.288842 3.493462 3.853727 11 H 3.398819 2.168043 3.314709 3.854865 4.307044 12 C 2.917954 2.545336 1.521586 2.518893 4.002295 13 H 3.471320 3.259142 2.131351 2.964755 4.495647 14 H 3.854811 3.317242 2.179434 3.416166 4.939115 15 C 3.075462 3.004880 1.980247 2.650082 3.893342 16 C 3.335631 3.770914 3.534844 3.243354 3.516718 17 C 2.775969 2.313009 2.789500 3.031851 3.452445 18 H 3.988267 3.792272 2.337413 3.393856 4.888835 19 H 4.409414 4.770683 4.532792 4.322358 4.505527 20 H 2.959682 3.755662 3.573774 2.877770 2.886787 21 H 3.299171 2.388558 3.484851 3.801965 3.968936 22 O 2.976547 2.916698 3.631154 3.399784 3.223107 23 O 3.515174 3.889023 2.693742 2.922438 4.047308 6 7 8 9 10 6 H 0.000000 7 H 4.866107 0.000000 8 H 4.287933 2.481659 0.000000 9 C 2.212500 3.522161 3.995136 0.000000 10 H 2.621218 4.208307 4.504968 1.112562 0.000000 11 H 2.477703 4.203301 4.937585 1.106255 1.760604 12 C 3.512385 2.208613 3.479427 1.538555 2.175044 13 H 4.213258 2.545667 3.782003 2.175043 2.272698 14 H 4.164011 2.528972 4.322623 2.177225 2.875786 15 C 3.750289 2.400970 3.305462 3.126973 4.199922 16 C 4.187221 3.943918 3.387733 4.678870 5.659500 17 C 2.712626 3.553726 3.828851 2.805863 3.881274 18 H 4.559503 2.399918 4.023939 3.507541 4.547597 19 H 5.072412 4.822925 4.381761 5.657120 6.670234 20 H 4.202461 4.010168 2.766345 4.839256 5.690620 21 H 2.470934 4.313003 4.709452 2.662852 3.673796 22 O 3.062769 4.341131 3.916690 3.900492 4.878541 23 O 4.579613 2.810678 3.123465 4.354541 5.376601 11 12 13 14 15 11 H 0.000000 12 C 2.193267 0.000000 13 H 2.910324 1.109842 0.000000 14 H 2.309519 1.104823 1.773862 0.000000 15 C 3.346194 2.641868 3.664466 2.658229 0.000000 16 C 5.002556 4.587130 5.525403 4.890670 2.314197 17 C 2.822851 3.058416 4.144354 3.204029 1.401151 18 H 3.567213 2.712478 3.656515 2.312316 1.083280 19 H 5.860313 5.560855 6.529764 5.738525 3.087328 20 H 5.363205 4.770021 5.574845 5.286288 2.946870 21 H 2.297064 3.293680 4.363131 3.311166 2.277723 22 O 4.029657 4.241272 5.265339 4.531759 2.295737 23 O 4.692708 3.823659 4.724416 3.954013 1.423670 16 17 18 19 20 16 C 0.000000 17 C 2.295780 0.000000 18 H 3.224145 2.238280 0.000000 19 H 1.096952 3.049199 3.815864 0.000000 20 H 1.098154 2.947324 3.923582 1.864828 0.000000 21 H 3.258361 1.069642 2.828747 3.885922 3.908868 22 O 1.453102 1.398121 3.264107 2.074343 2.079339 23 O 1.445457 2.280110 2.059148 2.068184 2.084512 21 22 23 21 H 0.000000 22 O 2.069494 0.000000 23 O 3.311038 2.318282 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 -0.676386 -0.882878 1.372332 2 6 0 -1.155823 -1.378464 0.176879 3 6 0 -0.829665 1.307423 0.410899 4 6 0 -0.546454 0.509957 1.521651 5 1 0 -0.265133 -1.548502 2.127579 6 1 0 -1.074978 -2.433977 -0.064842 7 1 0 -0.638123 2.382740 0.471240 8 1 0 -0.062749 0.927491 2.397331 9 6 0 -2.154242 -0.592786 -0.648244 10 1 0 -3.173935 -0.883342 -0.311200 11 1 0 -2.106246 -0.895969 -1.711059 12 6 0 -1.987414 0.929623 -0.501302 13 1 0 -2.908639 1.359326 -0.055825 14 1 0 -1.877028 1.392295 -1.498489 15 6 0 0.631153 0.816313 -0.832563 16 6 0 2.399020 -0.128922 0.323587 17 6 0 0.620920 -0.566003 -1.061306 18 1 0 0.424479 1.612109 -1.537893 19 1 0 3.447111 -0.137051 -0.000055 20 1 0 2.219797 -0.273598 1.397314 21 1 0 0.169768 -1.192797 -1.801389 22 8 0 1.695188 -1.172084 -0.403008 23 8 0 1.809690 1.122795 -0.095030 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9514849 1.0781872 0.9949089 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.1118646813 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex2\exo\endo ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999634 -0.026157 0.000095 0.006956 Ang= -3.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.520546620794E-02 A.U. after 16 cycles NFock= 15 Conv=0.47D-08 -V/T= 0.9999 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 -0.001401769 -0.000007752 -0.000574031 2 6 0.004829002 0.005289718 0.000370109 3 6 0.004218830 0.004546158 0.000937345 4 6 -0.000079587 -0.002397492 0.000325689 5 1 0.000029051 -0.000111700 0.000141502 6 1 -0.000163598 -0.000042634 -0.000310697 7 1 -0.000148830 0.000075813 0.000371277 8 1 -0.000182337 0.000085209 -0.000209038 9 6 -0.001912543 -0.006230874 0.000701108 10 1 -0.000249759 -0.000306014 0.000572208 11 1 -0.000525225 0.000522888 0.000221397 12 6 -0.002727423 -0.001016016 0.000674211 13 1 0.000757125 0.000627893 -0.000128356 14 1 -0.000694082 0.001285790 -0.000753627 15 6 -0.000930884 0.002330982 0.001070157 16 6 -0.001920721 0.000596177 0.000910792 17 6 0.001313325 -0.005810069 -0.005342643 18 1 -0.000986587 -0.000740409 -0.001144138 19 1 -0.000149651 -0.000025431 0.000382730 20 1 -0.000126099 -0.000084254 -0.000011388 21 1 -0.000155218 0.000064172 0.002015389 22 8 0.003964130 -0.001594339 -0.001141885 23 8 -0.002757148 0.002942181 0.000921888 ------------------------------------------------------------------- Cartesian Forces: Max 0.006230874 RMS 0.002000505 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004805109 RMS 0.000922437 Search for a saddle point. Step number 49 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 48 49 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.20737 -0.00091 0.00183 0.00400 0.00477 Eigenvalues --- 0.00951 0.01051 0.01280 0.01468 0.01589 Eigenvalues --- 0.01903 0.01953 0.02111 0.02187 0.02415 Eigenvalues --- 0.02504 0.02944 0.03103 0.03251 0.03635 Eigenvalues --- 0.03783 0.04133 0.04334 0.04726 0.05008 Eigenvalues --- 0.05560 0.05768 0.06030 0.06309 0.07165 Eigenvalues --- 0.07417 0.07795 0.08321 0.08719 0.09759 Eigenvalues --- 0.10173 0.10586 0.11228 0.13900 0.16739 Eigenvalues --- 0.19254 0.20065 0.21356 0.22538 0.22865 Eigenvalues --- 0.23200 0.23771 0.24582 0.25803 0.26933 Eigenvalues --- 0.27135 0.27672 0.28110 0.28251 0.28598 Eigenvalues --- 0.28826 0.33114 0.35968 0.44030 0.45424 Eigenvalues --- 0.49729 0.55718 0.67361 Eigenvectors required to have negative eigenvalues: R6 R18 R7 A29 D58 1 -0.55056 0.21755 0.20158 -0.19407 -0.17122 R2 D38 R1 A22 D36 1 -0.16471 -0.15116 0.14620 -0.14571 -0.13865 RFO step: Lambda0=1.405300949D-04 Lambda=-1.59180815D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.899 Iteration 1 RMS(Cart)= 0.05845562 RMS(Int)= 0.00279651 Iteration 2 RMS(Cart)= 0.00242093 RMS(Int)= 0.00138893 Iteration 3 RMS(Cart)= 0.00000457 RMS(Int)= 0.00138892 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00138892 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60794 0.00088 0.00000 0.01057 0.01057 2.61851 R2 2.65852 0.00018 0.00000 0.00238 0.00307 2.66159 R3 2.05501 0.00009 0.00000 -0.00210 -0.00210 2.05291 R4 2.05196 -0.00008 0.00000 0.00486 0.00486 2.05682 R5 2.86277 -0.00481 0.00000 -0.03286 -0.03163 2.83114 R6 4.37095 -0.00289 0.00000 -0.18552 -0.18594 4.18501 R7 2.63881 0.00274 0.00000 -0.00575 -0.00507 2.63375 R8 2.06719 0.00021 0.00000 -0.00436 -0.00436 2.06283 R9 2.87538 -0.00271 0.00000 -0.02249 -0.02277 2.85261 R10 2.04852 0.00015 0.00000 0.00321 0.00321 2.05173 R11 2.10244 -0.00053 0.00000 -0.00038 -0.00038 2.10206 R12 2.09052 0.00005 0.00000 -0.00085 -0.00001 2.09050 R13 2.90745 0.00216 0.00000 0.01163 0.01180 2.91925 R14 5.33442 -0.00035 0.00000 0.07584 0.07510 5.40951 R15 2.09730 0.00016 0.00000 0.00057 0.00057 2.09787 R16 2.08781 -0.00102 0.00000 0.00844 0.00933 2.09714 R17 5.02333 0.00076 0.00000 -0.03200 -0.03249 4.99084 R18 2.64779 0.00426 0.00000 -0.00003 -0.00022 2.64757 R19 2.04710 -0.00114 0.00000 -0.01765 -0.01765 2.02945 R20 2.69035 0.00195 0.00000 -0.01089 -0.01047 2.67988 R21 2.07294 0.00039 0.00000 -0.00006 -0.00006 2.07288 R22 2.07521 0.00014 0.00000 -0.00103 -0.00103 2.07418 R23 2.74597 0.00402 0.00000 0.02183 0.02117 2.76713 R24 2.73152 0.00169 0.00000 0.01579 0.01539 2.74690 R25 2.02133 -0.00056 0.00000 0.00092 0.00092 2.02225 R26 2.64207 -0.00086 0.00000 0.01002 0.01004 2.65210 A1 2.07095 -0.00041 0.00000 -0.00961 -0.01007 2.06088 A2 2.10968 0.00012 0.00000 0.00189 0.00208 2.11175 A3 2.09135 0.00024 0.00000 0.00553 0.00568 2.09703 A4 2.11301 0.00022 0.00000 -0.01194 -0.01185 2.10117 A5 2.11125 -0.00016 0.00000 -0.01802 -0.02055 2.09070 A6 1.64156 -0.00152 0.00000 0.03611 0.03612 1.67769 A7 2.01746 -0.00008 0.00000 0.00918 0.00895 2.02641 A8 1.73664 0.00033 0.00000 -0.01974 -0.01976 1.71688 A9 1.60332 0.00131 0.00000 0.05060 0.05124 1.65456 A10 2.07372 0.00048 0.00000 0.00896 0.00796 2.08169 A11 2.08219 -0.00186 0.00000 0.01557 0.01316 2.09535 A12 1.99366 0.00116 0.00000 0.01864 0.01818 2.01184 A13 2.05133 0.00079 0.00000 0.01237 0.01265 2.06398 A14 2.10399 -0.00028 0.00000 -0.00617 -0.00627 2.09772 A15 2.10958 -0.00042 0.00000 -0.00409 -0.00429 2.10528 A16 1.87926 -0.00058 0.00000 -0.00513 -0.00468 1.87458 A17 1.93109 0.00032 0.00000 0.01058 0.01179 1.94287 A18 1.97111 0.00081 0.00000 0.00263 0.00064 1.97175 A19 1.83303 0.00039 0.00000 0.00158 0.00116 1.83419 A20 1.90590 0.00009 0.00000 -0.00237 -0.00171 1.90419 A21 1.93718 -0.00106 0.00000 -0.00752 -0.00732 1.92986 A22 1.35794 -0.00085 0.00000 -0.06095 -0.06118 1.29676 A23 1.96649 0.00050 0.00000 0.00683 0.00425 1.97074 A24 1.87005 0.00090 0.00000 0.02292 0.02293 1.89297 A25 1.94024 -0.00187 0.00000 -0.01475 -0.01323 1.92701 A26 1.90863 -0.00033 0.00000 0.00368 0.00464 1.91327 A27 1.91666 0.00123 0.00000 0.00681 0.00709 1.92375 A28 1.85780 -0.00048 0.00000 -0.02689 -0.02724 1.83055 A29 1.34634 -0.00136 0.00000 0.05277 0.05254 1.39888 A30 1.73755 -0.00048 0.00000 -0.06321 -0.06229 1.67525 A31 1.04454 -0.00017 0.00000 -0.04837 -0.04079 1.00374 A32 2.61440 -0.00014 0.00000 0.01864 0.01844 2.63284 A33 2.23579 0.00017 0.00000 0.05844 0.05171 2.28750 A34 1.87864 0.00072 0.00000 0.03048 0.02878 1.90741 A35 1.91463 -0.00042 0.00000 0.02418 0.01866 1.93328 A36 2.03022 -0.00008 0.00000 0.00293 0.00291 2.03313 A37 1.88593 0.00000 0.00000 -0.00397 -0.00396 1.88197 A38 1.88654 -0.00027 0.00000 -0.00205 -0.00177 1.88477 A39 1.89155 -0.00040 0.00000 -0.00073 -0.00032 1.89123 A40 1.90785 -0.00022 0.00000 -0.00614 -0.00601 1.90185 A41 1.85393 0.00111 0.00000 0.01096 0.01007 1.86400 A42 0.85003 -0.00069 0.00000 -0.00512 -0.00610 0.84394 A43 1.83874 -0.00065 0.00000 0.03195 0.03077 1.86952 A44 1.41067 0.00056 0.00000 0.08274 0.08347 1.49415 A45 1.75779 0.00061 0.00000 0.00028 0.00198 1.75977 A46 1.73144 -0.00001 0.00000 0.05690 0.05709 1.78853 A47 0.88248 0.00068 0.00000 0.03336 0.03766 0.92014 A48 2.49813 -0.00017 0.00000 -0.02812 -0.02858 2.46955 A49 2.33803 0.00020 0.00000 -0.01541 -0.02136 2.31667 A50 1.92324 -0.00001 0.00000 -0.00784 -0.00866 1.91458 A51 1.97777 -0.00034 0.00000 -0.01708 -0.01956 1.95821 A52 1.87172 -0.00040 0.00000 -0.01065 -0.01105 1.86067 A53 1.87666 -0.00136 0.00000 -0.01878 -0.01841 1.85825 D1 2.91055 -0.00043 0.00000 0.02972 0.02919 2.93974 D2 -0.54985 -0.00051 0.00000 -0.04633 -0.04585 -0.59570 D3 1.10159 0.00009 0.00000 0.03278 0.03256 1.13415 D4 -0.07039 -0.00014 0.00000 0.04479 0.04429 -0.02610 D5 2.75240 -0.00021 0.00000 -0.03125 -0.03075 2.72164 D6 -1.87935 0.00038 0.00000 0.04785 0.04766 -1.83169 D7 -0.07251 0.00039 0.00000 0.01729 0.01736 -0.05515 D8 -3.01154 -0.00004 0.00000 0.00620 0.00600 -3.00553 D9 2.91016 0.00009 0.00000 0.00205 0.00207 2.91224 D10 -0.02887 -0.00034 0.00000 -0.00904 -0.00928 -0.03815 D11 -1.56291 -0.00027 0.00000 0.11612 0.11574 -1.44718 D12 2.72615 -0.00058 0.00000 0.11161 0.11086 2.83701 D13 0.54263 -0.00005 0.00000 0.11130 0.11082 0.65345 D14 1.27642 -0.00029 0.00000 0.04067 0.04047 1.31688 D15 -0.71770 -0.00060 0.00000 0.03615 0.03559 -0.68211 D16 -2.90122 -0.00006 0.00000 0.03584 0.03555 -2.86568 D17 3.04727 0.00072 0.00000 0.04489 0.04567 3.09294 D18 1.05315 0.00041 0.00000 0.04037 0.04079 1.09394 D19 -1.13037 0.00095 0.00000 0.04006 0.04075 -1.08962 D20 -2.55382 -0.00023 0.00000 0.00585 0.00506 -2.54877 D21 -1.00342 0.00013 0.00000 0.05365 0.05409 -0.94933 D22 2.95462 -0.00018 0.00000 0.04986 0.04902 3.00364 D23 0.99671 0.00015 0.00000 0.05588 0.05595 1.05266 D24 1.59241 -0.00015 0.00000 0.01313 0.01259 1.60500 D25 -3.14037 0.00021 0.00000 0.06093 0.06162 -3.07875 D26 0.81767 -0.00010 0.00000 0.05714 0.05655 0.87422 D27 -1.14025 0.00022 0.00000 0.06317 0.06349 -1.07676 D28 -0.43805 -0.00038 0.00000 -0.00416 -0.00425 -0.44230 D29 1.11235 -0.00002 0.00000 0.04364 0.04478 1.15713 D30 -1.21279 -0.00032 0.00000 0.03985 0.03971 -1.17308 D31 3.11248 0.00000 0.00000 0.04588 0.04665 -3.12406 D32 -3.03395 -0.00042 0.00000 0.03548 0.03489 -2.99907 D33 -0.09561 0.00003 0.00000 0.04636 0.04607 -0.04954 D34 0.67038 -0.00036 0.00000 -0.05338 -0.05380 0.61658 D35 -2.67446 0.00009 0.00000 -0.04250 -0.04262 -2.71708 D36 -0.61816 -0.00037 0.00000 0.11719 0.11675 -0.50141 D37 1.48176 0.00012 0.00000 0.14109 0.14090 1.62266 D38 -2.77821 -0.00093 0.00000 0.11438 0.11436 -2.66385 D39 3.06164 -0.00017 0.00000 0.03516 0.03452 3.09616 D40 -1.12163 0.00032 0.00000 0.05906 0.05868 -1.06295 D41 0.90159 -0.00073 0.00000 0.03234 0.03214 0.93373 D42 -0.81554 0.00023 0.00000 0.02352 0.02395 -0.79159 D43 -2.83863 0.00054 0.00000 0.02357 0.02308 -2.81555 D44 1.38706 0.00075 0.00000 0.02928 0.02813 1.41520 D45 0.02831 0.00107 0.00000 -0.13508 -0.13541 -0.10710 D46 -2.04929 -0.00015 0.00000 -0.17066 -0.17040 -2.21969 D47 2.20136 -0.00008 0.00000 -0.14422 -0.14423 2.05712 D48 2.11860 0.00092 0.00000 -0.14149 -0.14207 1.97652 D49 0.04100 -0.00030 0.00000 -0.17708 -0.17707 -0.13607 D50 -1.99154 -0.00023 0.00000 -0.15063 -0.15090 -2.14244 D51 -2.15191 0.00085 0.00000 -0.14524 -0.14579 -2.29770 D52 2.05368 -0.00037 0.00000 -0.18082 -0.18078 1.87290 D53 0.02114 -0.00030 0.00000 -0.15438 -0.15461 -0.13348 D54 0.63598 -0.00056 0.00000 0.00689 0.00754 0.64352 D55 -1.15115 0.00028 0.00000 0.01337 0.01577 -1.13538 D56 2.67099 0.00049 0.00000 0.12478 0.12349 2.79449 D57 1.34515 -0.00011 0.00000 0.07375 0.07397 1.41912 D58 0.63123 -0.00033 0.00000 0.02777 0.02747 0.65870 D59 -1.55694 -0.00053 0.00000 0.02456 0.02634 -1.53059 D60 2.66198 -0.00051 0.00000 0.03186 0.03256 2.69454 D61 1.32966 0.00026 0.00000 0.02221 0.02025 1.34991 D62 -2.70647 0.00079 0.00000 0.14201 0.14248 -2.56399 D63 -1.36055 -0.00034 0.00000 0.08560 0.08488 -1.27567 D64 -0.94303 -0.00005 0.00000 -0.04117 -0.04125 -0.98429 D65 -0.07827 -0.00075 0.00000 -0.03448 -0.03495 -0.11321 D66 0.66283 0.00017 0.00000 0.10296 0.10001 0.76284 D67 -2.82523 -0.00044 0.00000 -0.05347 -0.05454 -2.87977 D68 -1.97246 0.00060 0.00000 0.08924 0.09249 -1.87997 D69 -1.10769 -0.00010 0.00000 0.09593 0.09880 -1.00889 D70 -0.36659 0.00083 0.00000 0.23337 0.23376 -0.13284 D71 2.42854 0.00021 0.00000 0.07694 0.07920 2.50774 D72 1.96619 0.00013 0.00000 -0.06683 -0.06634 1.89985 D73 2.83096 -0.00057 0.00000 -0.06014 -0.06004 2.77092 D74 -2.71113 0.00035 0.00000 0.07730 0.07492 -2.63621 D75 0.08400 -0.00026 0.00000 -0.07913 -0.07963 0.00436 D76 2.50103 0.00087 0.00000 -0.02216 -0.02408 2.47694 D77 -0.17226 0.00041 0.00000 0.05427 0.05435 -0.11791 D78 -2.67300 -0.00014 0.00000 -0.08718 -0.08538 -2.75838 D79 -2.16262 -0.00025 0.00000 -0.03964 -0.03935 -2.20197 D80 1.90656 0.00011 0.00000 -0.04018 -0.04014 1.86642 D81 -0.14178 -0.00001 0.00000 -0.03841 -0.03826 -0.18004 D82 2.21310 0.00012 0.00000 -0.01115 -0.01106 2.20204 D83 -1.84476 -0.00032 0.00000 -0.01306 -0.01268 -1.85745 D84 0.19268 -0.00030 0.00000 -0.01109 -0.01069 0.18199 D85 -1.89783 0.00055 0.00000 0.04047 0.04025 -1.85758 D86 -2.41905 0.00053 0.00000 -0.00172 -0.00029 -2.41934 D87 0.03768 0.00011 0.00000 0.07367 0.07261 0.11029 D88 2.90985 -0.00027 0.00000 -0.04805 -0.04888 2.86097 Item Value Threshold Converged? Maximum Force 0.004805 0.000450 NO RMS Force 0.000922 0.000300 NO Maximum Displacement 0.228322 0.001800 NO RMS Displacement 0.058742 0.001200 NO Predicted change in Energy=-1.229480D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.617295 -1.356391 -1.626569 2 6 0 -2.232413 -1.358257 -1.672848 3 6 0 -3.500069 1.039210 -1.447054 4 6 0 -4.276213 -0.114275 -1.544632 5 1 0 -4.173694 -2.279315 -1.489463 6 1 0 -1.678588 -2.286835 -1.547588 7 1 0 -3.987667 1.995367 -1.248031 8 1 0 -5.348582 -0.074940 -1.379456 9 6 0 -1.509653 -0.249091 -2.374198 10 1 0 -1.494480 -0.495378 -3.458849 11 1 0 -0.445932 -0.208634 -2.073128 12 6 0 -2.182148 1.127706 -2.177779 13 1 0 -2.359457 1.600451 -3.166464 14 1 0 -1.492986 1.819528 -1.650520 15 6 0 -2.654758 0.670690 0.424457 16 6 0 -3.815966 -0.926707 1.604640 17 6 0 -1.927091 -0.524599 0.356021 18 1 0 -2.330261 1.694335 0.438659 19 1 0 -3.844943 -1.015908 2.697544 20 1 0 -4.637189 -1.401806 1.052715 21 1 0 -0.890025 -0.735363 0.197109 22 8 0 -2.553216 -1.505166 1.140925 23 8 0 -3.778034 0.487455 1.270491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385656 0.000000 3 C 2.405176 2.721357 0.000000 4 C 1.408453 2.396049 1.393718 0.000000 5 H 1.086355 2.156513 3.386471 2.168169 0.000000 6 H 2.151871 1.088425 3.793478 3.386397 2.495794 7 H 3.393339 3.808961 1.091604 2.149842 4.285535 8 H 2.168072 3.382823 2.159375 1.085728 2.500347 9 C 2.495439 1.498174 2.545796 2.891404 3.464345 10 H 2.933417 2.116342 3.228725 3.398162 3.773473 11 H 3.402103 2.161799 3.358100 3.867722 4.304021 12 C 2.921338 2.537222 1.509538 2.515651 4.005974 13 H 3.563194 3.316773 2.138308 3.040490 4.599606 14 H 3.820959 3.262755 2.163025 3.390746 4.900271 15 C 3.040106 2.948507 2.086363 2.668820 3.830508 16 C 3.265703 3.665488 3.643825 3.284782 3.395732 17 C 2.734836 2.214614 2.858467 3.049463 3.395890 18 H 3.902377 3.712998 2.313774 3.315304 4.786000 19 H 4.343467 4.670951 4.638980 4.358324 4.385807 20 H 2.867196 3.635043 3.674295 2.921344 2.729015 21 H 3.339084 2.384689 3.558751 3.858197 4.001350 22 O 2.968741 2.835809 3.750735 3.480735 3.184996 23 O 3.437814 3.802479 2.786889 2.921503 3.927966 6 7 8 9 10 6 H 0.000000 7 H 4.874303 0.000000 8 H 4.288310 2.481035 0.000000 9 C 2.205498 3.527946 3.969537 0.000000 10 H 2.626049 4.160229 4.399403 1.112364 0.000000 11 H 2.472762 4.252328 4.953286 1.106247 1.761220 12 C 3.508533 2.208430 3.479940 1.544799 2.179089 13 H 4.265599 2.547040 3.864609 2.184184 2.286082 14 H 4.111844 2.533051 4.304429 2.191615 2.937490 15 C 3.686303 2.515677 3.326673 3.160655 4.217348 16 C 4.044116 4.087265 3.461106 4.648591 5.586973 17 C 2.605946 3.628937 3.862729 2.775654 3.839431 18 H 4.496617 2.383808 3.942859 3.516030 4.547960 19 H 4.932494 4.965452 4.446154 5.635970 6.610355 20 H 4.037100 4.154046 2.860439 4.780583 5.572472 21 H 2.464318 4.375009 4.774982 2.689242 3.713353 22 O 2.933271 4.474204 4.026406 3.875931 4.826853 23 O 4.477268 2.942907 3.131315 4.355665 5.342961 11 12 13 14 15 11 H 0.000000 12 C 2.193446 0.000000 13 H 2.851272 1.110146 0.000000 14 H 2.321285 1.109759 1.759788 0.000000 15 C 3.448197 2.684001 3.721072 2.641036 0.000000 16 C 5.039716 4.603984 5.592083 4.851197 2.300633 17 C 2.862591 3.035673 4.136506 3.116021 1.401035 18 H 3.671656 2.681185 3.606464 2.254190 1.073940 19 H 5.913060 5.579314 6.590796 5.698865 3.070517 20 H 5.362946 4.781396 5.657127 5.250760 2.935980 21 H 2.372476 3.283399 4.350734 3.210104 2.267809 22 O 4.056079 4.252471 5.313756 4.468763 2.293031 23 O 4.771502 3.853225 4.789332 3.940579 1.418131 16 17 18 19 20 16 C 0.000000 17 C 2.299693 0.000000 18 H 3.230587 2.256777 0.000000 19 H 1.096920 3.066312 3.839562 0.000000 20 H 1.097610 2.932492 3.909612 1.866020 0.000000 21 H 3.252520 1.070131 2.834794 3.881033 3.900954 22 O 1.464303 1.403431 3.283244 2.081105 2.088399 23 O 1.453599 2.299239 2.060230 2.073899 2.086835 21 22 23 21 H 0.000000 22 O 2.061453 0.000000 23 O 3.314819 2.342543 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 -0.607935 -0.725505 1.442377 2 6 0 -1.034359 -1.362722 0.288184 3 6 0 -0.959080 1.357591 0.292472 4 6 0 -0.601251 0.682842 1.458286 5 1 0 -0.137427 -1.282527 2.247682 6 1 0 -0.881140 -2.432820 0.161368 7 1 0 -0.831690 2.440564 0.242091 8 1 0 -0.157291 1.217338 2.292564 9 6 0 -2.118711 -0.748891 -0.543631 10 1 0 -3.091463 -1.036848 -0.087357 11 1 0 -2.138631 -1.181780 -1.561468 12 6 0 -2.028148 0.791793 -0.610674 13 1 0 -3.003753 1.235536 -0.321347 14 1 0 -1.864458 1.121248 -1.657684 15 6 0 0.639526 0.751883 -0.903557 16 6 0 2.394249 -0.067375 0.338489 17 6 0 0.616966 -0.645542 -1.001503 18 1 0 0.354823 1.512991 -1.605701 19 1 0 3.446815 -0.070413 0.029735 20 1 0 2.199865 -0.145533 1.415918 21 1 0 0.223532 -1.315705 -1.737215 22 8 0 1.726880 -1.184584 -0.332815 23 8 0 1.782279 1.151272 -0.164841 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9464439 1.0816634 0.9935048 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.0225784798 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex2\exo\endo ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998566 0.050698 0.000303 -0.017187 Ang= 6.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.542931372286E-02 A.U. after 16 cycles NFock= 15 Conv=0.70D-08 -V/T= 0.9999 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 0.001626362 -0.000468564 0.000035636 2 6 -0.004683122 -0.004413962 0.001692522 3 6 -0.005120318 -0.004414471 -0.003592706 4 6 0.000551282 0.003406884 0.000048721 5 1 -0.000040890 0.000168734 0.000060904 6 1 0.000071893 0.000163319 0.000418080 7 1 0.000929635 -0.000408355 0.001184440 8 1 0.000095606 -0.000057510 0.000263303 9 6 0.002896569 0.005170272 -0.002175039 10 1 0.000121686 0.000301766 -0.000409139 11 1 -0.000243155 0.000624815 0.000280376 12 6 0.003383066 0.001274360 0.000203789 13 1 -0.000510958 -0.000961821 -0.000104961 14 1 -0.000138517 -0.000675990 -0.001300671 15 6 0.001664252 -0.000919500 0.002332581 16 6 0.002291216 -0.001083560 0.000353315 17 6 -0.001970222 0.003172936 0.000669045 18 1 0.000788105 0.000723504 0.000670921 19 1 0.000214018 -0.000154826 -0.000290472 20 1 0.000165844 0.000137618 0.000065744 21 1 0.000425736 0.000257362 -0.000075868 22 8 -0.006066832 0.002615854 0.001565917 23 8 0.003548744 -0.004458865 -0.001896439 ------------------------------------------------------------------- Cartesian Forces: Max 0.006066832 RMS 0.002056394 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005180454 RMS 0.001005715 Search for a saddle point. Step number 50 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 20 33 34 37 38 45 49 50 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.20927 -0.00056 0.00181 0.00344 0.00517 Eigenvalues --- 0.00997 0.01056 0.01306 0.01506 0.01592 Eigenvalues --- 0.01910 0.01987 0.02114 0.02199 0.02421 Eigenvalues --- 0.02507 0.02940 0.03127 0.03250 0.03651 Eigenvalues --- 0.03786 0.04162 0.04336 0.04688 0.04950 Eigenvalues --- 0.05570 0.05787 0.06116 0.06296 0.07173 Eigenvalues --- 0.07431 0.07829 0.08326 0.08834 0.09778 Eigenvalues --- 0.10182 0.10602 0.11268 0.13923 0.16838 Eigenvalues --- 0.19125 0.20073 0.21552 0.22550 0.22863 Eigenvalues --- 0.23294 0.23824 0.24588 0.25892 0.26936 Eigenvalues --- 0.27156 0.27676 0.28131 0.28259 0.28597 Eigenvalues --- 0.28841 0.33121 0.36037 0.44092 0.45532 Eigenvalues --- 0.49759 0.55746 0.67413 Eigenvectors required to have negative eigenvalues: R6 R18 R7 A29 R2 1 -0.54996 0.21644 0.19730 -0.19658 -0.16984 D38 D58 D36 R1 A22 1 -0.16117 -0.15942 -0.14670 0.14507 -0.14092 RFO step: Lambda0=1.204003465D-04 Lambda=-1.17779831D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.761 Iteration 1 RMS(Cart)= 0.04157166 RMS(Int)= 0.00149063 Iteration 2 RMS(Cart)= 0.00160148 RMS(Int)= 0.00054138 Iteration 3 RMS(Cart)= 0.00000199 RMS(Int)= 0.00054138 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00054138 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61851 -0.00102 0.00000 0.00141 0.00141 2.61992 R2 2.66159 0.00038 0.00000 -0.00201 -0.00176 2.65983 R3 2.05291 -0.00011 0.00000 -0.00022 -0.00022 2.05269 R4 2.05682 -0.00005 0.00000 0.00076 0.00076 2.05758 R5 2.83114 0.00505 0.00000 0.01340 0.01322 2.84436 R6 4.18501 0.00176 0.00000 -0.04241 -0.04229 4.14273 R7 2.63375 -0.00341 0.00000 -0.00373 -0.00349 2.63026 R8 2.06283 -0.00056 0.00000 -0.00162 -0.00162 2.06121 R9 2.85261 0.00218 0.00000 0.00247 0.00249 2.85510 R10 2.05173 -0.00006 0.00000 -0.00037 -0.00037 2.05136 R11 2.10206 0.00033 0.00000 -0.00197 -0.00197 2.10009 R12 2.09050 -0.00064 0.00000 -0.00156 -0.00070 2.08980 R13 2.91925 -0.00194 0.00000 -0.00475 -0.00396 2.91529 R14 5.40951 0.00064 0.00000 -0.18332 -0.18397 5.22554 R15 2.09787 -0.00023 0.00000 0.00201 0.00201 2.09988 R16 2.09714 0.00027 0.00000 -0.00659 -0.00622 2.09092 R17 4.99084 0.00092 0.00000 0.18979 0.18979 5.18062 R18 2.64757 -0.00425 0.00000 0.00273 0.00155 2.64912 R19 2.02945 0.00094 0.00000 0.00031 0.00031 2.02976 R20 2.67988 -0.00189 0.00000 -0.00252 -0.00256 2.67732 R21 2.07288 -0.00028 0.00000 0.00014 0.00014 2.07302 R22 2.07418 -0.00022 0.00000 0.00029 0.00029 2.07448 R23 2.76713 -0.00518 0.00000 -0.00838 -0.00824 2.75889 R24 2.74690 -0.00176 0.00000 -0.00044 -0.00034 2.74656 R25 2.02225 0.00037 0.00000 0.00318 0.00318 2.02543 R26 2.65210 0.00169 0.00000 0.00511 0.00505 2.65715 A1 2.06088 0.00021 0.00000 0.00324 0.00270 2.06358 A2 2.11175 -0.00003 0.00000 -0.00269 -0.00241 2.10934 A3 2.09703 -0.00016 0.00000 -0.00140 -0.00111 2.09592 A4 2.10117 -0.00008 0.00000 -0.00394 -0.00384 2.09732 A5 2.09070 -0.00002 0.00000 0.00725 0.00720 2.09790 A6 1.67769 0.00143 0.00000 0.01018 0.01055 1.68824 A7 2.02641 0.00011 0.00000 -0.00487 -0.00489 2.02153 A8 1.71688 -0.00067 0.00000 0.00616 0.00627 1.72315 A9 1.65456 -0.00084 0.00000 -0.01251 -0.01314 1.64142 A10 2.08169 -0.00045 0.00000 0.00540 0.00553 2.08721 A11 2.09535 0.00205 0.00000 -0.00580 -0.00630 2.08905 A12 2.01184 -0.00113 0.00000 -0.00043 0.00000 2.01185 A13 2.06398 -0.00059 0.00000 -0.00266 -0.00293 2.06105 A14 2.09772 0.00016 0.00000 0.00024 0.00046 2.09818 A15 2.10528 0.00036 0.00000 0.00274 0.00283 2.10812 A16 1.87458 0.00068 0.00000 0.00482 0.00565 1.88023 A17 1.94287 -0.00041 0.00000 -0.00990 -0.01031 1.93256 A18 1.97175 -0.00074 0.00000 0.00198 0.00019 1.97193 A19 1.83419 -0.00014 0.00000 0.00335 0.00280 1.83699 A20 1.90419 -0.00023 0.00000 0.00191 0.00201 1.90620 A21 1.92986 0.00087 0.00000 -0.00158 0.00026 1.93012 A22 1.29676 0.00104 0.00000 0.05477 0.05443 1.35119 A23 1.97074 -0.00065 0.00000 0.00168 0.00012 1.97086 A24 1.89297 -0.00057 0.00000 -0.01185 -0.01123 1.88175 A25 1.92701 0.00147 0.00000 0.01105 0.01072 1.93773 A26 1.91327 0.00020 0.00000 -0.00627 -0.00630 1.90697 A27 1.92375 -0.00072 0.00000 0.00094 0.00250 1.92625 A28 1.83055 0.00033 0.00000 0.00422 0.00391 1.83446 A29 1.39888 0.00144 0.00000 -0.05294 -0.05347 1.34541 A30 1.67525 0.00063 0.00000 0.03846 0.03608 1.71134 A31 1.00374 0.00031 0.00000 -0.01233 -0.01058 0.99316 A32 2.63284 0.00055 0.00000 -0.05439 -0.05311 2.57973 A33 2.28750 0.00053 0.00000 0.00687 0.00610 2.29360 A34 1.90741 -0.00147 0.00000 -0.00041 -0.00024 1.90717 A35 1.93328 0.00065 0.00000 0.00635 0.00671 1.94000 A36 2.03313 0.00004 0.00000 -0.00240 -0.00240 2.03073 A37 1.88197 0.00029 0.00000 0.00267 0.00269 1.88466 A38 1.88477 0.00083 0.00000 -0.00053 -0.00052 1.88425 A39 1.89123 0.00046 0.00000 0.00198 0.00199 1.89322 A40 1.90185 0.00029 0.00000 -0.00145 -0.00143 1.90041 A41 1.86400 -0.00216 0.00000 -0.00007 -0.00015 1.86385 A42 0.84394 0.00066 0.00000 0.02929 0.02954 0.87347 A43 1.86952 0.00074 0.00000 0.00378 0.00350 1.87302 A44 1.49415 -0.00032 0.00000 0.01653 0.01641 1.51056 A45 1.75977 -0.00007 0.00000 0.00471 0.00498 1.76475 A46 1.78853 -0.00004 0.00000 -0.02383 -0.02555 1.76298 A47 0.92014 -0.00040 0.00000 0.01430 0.01522 0.93536 A48 2.46955 0.00081 0.00000 0.03986 0.04087 2.51042 A49 2.31667 -0.00019 0.00000 -0.00584 -0.00629 2.31037 A50 1.91458 -0.00043 0.00000 -0.00388 -0.00355 1.91104 A51 1.95821 0.00047 0.00000 -0.00220 -0.00235 1.95586 A52 1.86067 0.00145 0.00000 0.00479 0.00441 1.86507 A53 1.85825 0.00266 0.00000 0.00402 0.00372 1.86197 D1 2.93974 0.00032 0.00000 0.00221 0.00265 2.94239 D2 -0.59570 0.00037 0.00000 -0.00339 -0.00284 -0.59854 D3 1.13415 0.00025 0.00000 -0.01050 -0.01043 1.12372 D4 -0.02610 0.00023 0.00000 0.00781 0.00792 -0.01819 D5 2.72164 0.00028 0.00000 0.00221 0.00242 2.72407 D6 -1.83169 0.00015 0.00000 -0.00490 -0.00516 -1.83686 D7 -0.05515 -0.00004 0.00000 0.03541 0.03521 -0.01993 D8 -3.00553 0.00037 0.00000 0.03327 0.03282 -2.97271 D9 2.91224 0.00007 0.00000 0.02972 0.02985 2.94208 D10 -0.03815 0.00048 0.00000 0.02757 0.02745 -0.01070 D11 -1.44718 0.00035 0.00000 -0.07895 -0.07888 -1.52606 D12 2.83701 0.00034 0.00000 -0.08052 -0.08003 2.75699 D13 0.65345 0.00008 0.00000 -0.07210 -0.07242 0.58103 D14 1.31688 0.00036 0.00000 -0.08426 -0.08407 1.23281 D15 -0.68211 0.00035 0.00000 -0.08584 -0.08521 -0.76732 D16 -2.86568 0.00008 0.00000 -0.07742 -0.07761 -2.94328 D17 3.09294 -0.00081 0.00000 -0.08471 -0.08463 3.00830 D18 1.09394 -0.00082 0.00000 -0.08629 -0.08578 1.00817 D19 -1.08962 -0.00109 0.00000 -0.07787 -0.07817 -1.16779 D20 -2.54877 0.00054 0.00000 0.00908 0.01019 -2.53857 D21 -0.94933 0.00002 0.00000 -0.01857 -0.01863 -0.96796 D22 3.00364 0.00020 0.00000 -0.01888 -0.01857 2.98507 D23 1.05266 -0.00023 0.00000 -0.01951 -0.01916 1.03350 D24 1.60500 0.00043 0.00000 0.00937 0.01014 1.61514 D25 -3.07875 -0.00009 0.00000 -0.01828 -0.01868 -3.09744 D26 0.87422 0.00009 0.00000 -0.01860 -0.01862 0.85560 D27 -1.07676 -0.00034 0.00000 -0.01923 -0.01921 -1.09597 D28 -0.44230 0.00061 0.00000 0.01592 0.01686 -0.42544 D29 1.15713 0.00009 0.00000 -0.01173 -0.01197 1.14517 D30 -1.17308 0.00027 0.00000 -0.01204 -0.01190 -1.18498 D31 -3.12406 -0.00016 0.00000 -0.01267 -0.01250 -3.13656 D32 -2.99907 0.00099 0.00000 0.00576 0.00531 -2.99376 D33 -0.04954 0.00056 0.00000 0.00762 0.00744 -0.04210 D34 0.61658 0.00018 0.00000 0.00779 0.00711 0.62369 D35 -2.71708 -0.00025 0.00000 0.00965 0.00924 -2.70784 D36 -0.50141 0.00052 0.00000 -0.08113 -0.08073 -0.58214 D37 1.62266 -0.00005 0.00000 -0.09631 -0.09638 1.52628 D38 -2.66385 0.00082 0.00000 -0.09199 -0.09235 -2.75619 D39 3.09616 -0.00039 0.00000 -0.08077 -0.08054 3.01562 D40 -1.06295 -0.00096 0.00000 -0.09595 -0.09619 -1.15914 D41 0.93373 -0.00009 0.00000 -0.09163 -0.09216 0.84157 D42 -0.79159 0.00035 0.00000 0.03561 0.03648 -0.75511 D43 -2.81555 -0.00018 0.00000 0.03288 0.03331 -2.78224 D44 1.41520 -0.00027 0.00000 0.02953 0.02922 1.44441 D45 -0.10710 -0.00096 0.00000 0.10414 0.10396 -0.00315 D46 -2.21969 0.00006 0.00000 0.12257 0.12254 -2.09715 D47 2.05712 -0.00005 0.00000 0.12053 0.12003 2.17716 D48 1.97652 -0.00072 0.00000 0.11276 0.11258 2.08910 D49 -0.13607 0.00030 0.00000 0.13119 0.13116 -0.00491 D50 -2.14244 0.00019 0.00000 0.12916 0.12865 -2.01378 D51 -2.29770 -0.00054 0.00000 0.11702 0.11727 -2.18044 D52 1.87290 0.00048 0.00000 0.13545 0.13585 2.00874 D53 -0.13348 0.00037 0.00000 0.13342 0.13334 -0.00013 D54 0.64352 0.00044 0.00000 -0.03187 -0.03198 0.61154 D55 -1.13538 -0.00060 0.00000 -0.05859 -0.05858 -1.19396 D56 2.79449 -0.00056 0.00000 -0.06479 -0.06504 2.72944 D57 1.41912 -0.00006 0.00000 -0.04023 -0.04065 1.37848 D58 0.65870 0.00059 0.00000 0.03958 0.03861 0.69732 D59 -1.53059 0.00088 0.00000 0.02881 0.02883 -1.50176 D60 2.69454 0.00082 0.00000 0.03336 0.03282 2.72736 D61 1.34991 -0.00091 0.00000 -0.06662 -0.06633 1.28359 D62 -2.56399 -0.00088 0.00000 -0.08253 -0.08203 -2.64602 D63 -1.27567 0.00064 0.00000 -0.02839 -0.02836 -1.30403 D64 -0.98429 0.00043 0.00000 0.04674 0.04765 -0.93664 D65 -0.11321 0.00114 0.00000 0.07236 0.07274 -0.04047 D66 0.76284 0.00062 0.00000 0.07155 0.07173 0.83458 D67 -2.87977 0.00036 0.00000 0.04122 0.04181 -2.83796 D68 -1.87997 -0.00036 0.00000 0.02867 0.02932 -1.85065 D69 -1.00889 0.00034 0.00000 0.05429 0.05441 -0.95448 D70 -0.13284 -0.00018 0.00000 0.05348 0.05340 -0.07944 D71 2.50774 -0.00044 0.00000 0.02315 0.02348 2.53121 D72 1.89985 0.00011 0.00000 0.00336 0.00365 1.90350 D73 2.77092 0.00081 0.00000 0.02897 0.02875 2.79967 D74 -2.63621 0.00029 0.00000 0.02817 0.02774 -2.60847 D75 0.00436 0.00003 0.00000 -0.00216 -0.00219 0.00218 D76 2.47694 -0.00125 0.00000 -0.02392 -0.02326 2.45369 D77 -0.11791 0.00005 0.00000 0.01455 0.01454 -0.10337 D78 -2.75838 0.00028 0.00000 -0.00611 -0.00594 -2.76433 D79 -2.20197 0.00035 0.00000 0.01882 0.01883 -2.18314 D80 1.86642 -0.00020 0.00000 0.01875 0.01873 1.88515 D81 -0.18004 0.00037 0.00000 0.01948 0.01948 -0.16057 D82 2.20204 -0.00049 0.00000 -0.01783 -0.01785 2.18419 D83 -1.85745 0.00033 0.00000 -0.02218 -0.02217 -1.87962 D84 0.18199 -0.00014 0.00000 -0.02064 -0.02065 0.16134 D85 -1.85758 -0.00065 0.00000 -0.01578 -0.01570 -1.87328 D86 -2.41934 -0.00069 0.00000 -0.02737 -0.02688 -2.44622 D87 0.11029 -0.00001 0.00000 -0.01073 -0.01071 0.09958 D88 2.86097 -0.00036 0.00000 -0.03540 -0.03527 2.82570 Item Value Threshold Converged? Maximum Force 0.005180 0.000450 NO RMS Force 0.001006 0.000300 NO Maximum Displacement 0.213623 0.001800 NO RMS Displacement 0.041484 0.001200 NO Predicted change in Energy=-6.513443D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.622141 -1.345876 -1.639758 2 6 0 -2.236152 -1.350744 -1.673246 3 6 0 -3.503221 1.043642 -1.441370 4 6 0 -4.281268 -0.106866 -1.532390 5 1 0 -4.179936 -2.271045 -1.526452 6 1 0 -1.689578 -2.286617 -1.568667 7 1 0 -3.979168 1.999442 -1.218545 8 1 0 -5.350087 -0.070982 -1.346050 9 6 0 -1.491017 -0.227577 -2.343178 10 1 0 -1.388569 -0.484090 -3.419626 11 1 0 -0.455732 -0.161387 -1.960083 12 6 0 -2.206288 1.132905 -2.211224 13 1 0 -2.438817 1.524619 -3.224773 14 1 0 -1.528183 1.882392 -1.760980 15 6 0 -2.626222 0.654809 0.430594 16 6 0 -3.819543 -0.925146 1.606047 17 6 0 -1.927608 -0.557692 0.347093 18 1 0 -2.284000 1.672903 0.438656 19 1 0 -3.835751 -1.013751 2.699336 20 1 0 -4.661950 -1.378794 1.067861 21 1 0 -0.889511 -0.785163 0.207831 22 8 0 -2.582029 -1.530707 1.123047 23 8 0 -3.753887 0.487804 1.271861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386402 0.000000 3 C 2.400687 2.718880 0.000000 4 C 1.407523 2.397826 1.391873 0.000000 5 H 1.086237 2.155644 3.384129 2.166558 0.000000 6 H 2.150545 1.088824 3.794223 3.386662 2.490764 7 H 3.390582 3.803762 1.090748 2.150883 4.286278 8 H 2.167352 3.382519 2.159256 1.085534 2.498414 9 C 2.507405 1.505170 2.545235 2.908169 3.474635 10 H 2.983194 2.125871 3.274021 3.474430 3.816942 11 H 3.395845 2.160264 3.317883 3.849755 4.302138 12 C 2.911283 2.541422 1.510854 2.510655 3.993880 13 H 3.486011 3.273533 2.131858 2.986725 4.508088 14 H 3.849814 3.310903 2.169430 3.404244 4.933339 15 C 3.046466 2.932668 2.103466 2.678178 3.847685 16 C 3.278906 3.666336 3.641831 3.276058 3.428393 17 C 2.727683 2.192237 2.871485 3.045557 3.393926 18 H 3.901724 3.688477 2.327438 3.322902 4.796973 19 H 4.357026 4.668164 4.635611 4.350682 4.422278 20 H 2.900600 3.660457 3.675199 2.919593 2.785482 21 H 3.345930 2.381549 3.591082 3.872012 4.005307 22 O 2.957885 2.823344 3.748613 3.459202 3.181391 23 O 3.443438 3.789121 2.780901 2.914720 3.952636 6 7 8 9 10 6 H 0.000000 7 H 4.871869 0.000000 8 H 4.284614 2.486430 0.000000 9 C 2.208832 3.523536 3.988885 0.000000 10 H 2.601107 4.209975 4.490434 1.111321 0.000000 11 H 2.488410 4.199246 4.933550 1.105874 1.761983 12 C 3.517527 2.208937 3.475823 1.542704 2.177974 13 H 4.222507 2.573536 3.814582 2.178468 2.275061 14 H 4.176561 2.513019 4.312167 2.189133 2.893239 15 C 3.677816 2.521540 3.332068 3.124277 4.201556 16 C 4.058221 4.069032 3.433225 4.637350 5.600138 17 C 2.591520 3.633051 3.849283 2.745386 3.805805 18 H 4.478893 2.393019 3.953125 3.461105 4.510072 19 H 4.943895 4.944664 4.421219 5.616297 6.611425 20 H 4.075587 4.135979 2.830348 4.797426 5.626104 21 H 2.459760 4.397108 4.777169 2.679620 3.673983 22 O 2.934824 4.460606 3.986148 3.860462 4.812029 23 O 4.475196 2.921973 3.116658 4.324449 5.343160 11 12 13 14 15 11 H 0.000000 12 C 2.191508 0.000000 13 H 2.893904 1.111211 0.000000 14 H 2.316641 1.106470 1.760665 0.000000 15 C 3.330547 2.717375 3.762100 2.741468 0.000000 16 C 4.961435 4.627065 5.589684 4.946663 2.302599 17 C 2.765238 3.079086 4.166003 3.249234 1.401853 18 H 3.530033 2.705458 3.669696 2.335283 1.074102 19 H 5.819041 5.601507 6.594681 5.797149 3.065003 20 H 5.323795 4.805341 5.639045 5.334620 2.947175 21 H 2.297197 3.356295 4.417942 3.376384 2.267004 22 O 3.987715 4.284084 5.315925 4.591018 2.293016 23 O 4.663125 3.865631 4.798344 4.012077 1.416774 16 17 18 19 20 16 C 0.000000 17 C 2.302044 0.000000 18 H 3.235824 2.260742 0.000000 19 H 1.096994 3.063013 3.838843 0.000000 20 H 1.097765 2.944544 3.919617 1.864825 0.000000 21 H 3.249568 1.071813 2.835484 3.865253 3.914504 22 O 1.459943 1.406104 3.289427 2.079363 2.086191 23 O 1.453417 2.298598 2.063796 2.073416 2.085758 21 22 23 21 H 0.000000 22 O 2.063510 0.000000 23 O 3.310174 2.338757 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 -0.608913 -0.703896 1.454657 2 6 0 -1.020144 -1.359909 0.304594 3 6 0 -0.965365 1.358293 0.278386 4 6 0 -0.591447 0.703504 1.448321 5 1 0 -0.152030 -1.250475 2.274670 6 1 0 -0.872643 -2.434086 0.204963 7 1 0 -0.829574 2.437588 0.198303 8 1 0 -0.130688 1.247836 2.266727 9 6 0 -2.092605 -0.761811 -0.565834 10 1 0 -3.075242 -1.103780 -0.175301 11 1 0 -2.032060 -1.164549 -1.593985 12 6 0 -2.062574 0.780485 -0.584718 13 1 0 -3.032478 1.170643 -0.208084 14 1 0 -1.986692 1.151448 -1.624384 15 6 0 0.631616 0.722789 -0.934194 16 6 0 2.398632 -0.035817 0.332351 17 6 0 0.620020 -0.678256 -0.980362 18 1 0 0.327936 1.459942 -1.653971 19 1 0 3.446986 -0.037289 0.009321 20 1 0 2.222338 -0.074658 1.415172 21 1 0 0.252713 -1.374024 -1.708218 22 8 0 1.734918 -1.179881 -0.285738 23 8 0 1.765847 1.157270 -0.204813 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9475821 1.0820343 0.9938752 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.0252848627 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex2\exo\endo ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999961 0.008038 -0.000970 -0.003606 Ang= 1.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.593505752977E-02 A.U. after 16 cycles NFock= 15 Conv=0.64D-08 -V/T= 0.9998 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 0.001406897 -0.000901684 0.000124966 2 6 -0.002520635 -0.001294123 0.000135301 3 6 -0.002853761 -0.002236836 -0.002794703 4 6 0.000437229 0.002428391 -0.000120853 5 1 -0.000063360 -0.000031197 0.000165798 6 1 0.000176603 0.000376511 0.000396131 7 1 0.000697682 -0.000306588 0.001076453 8 1 -0.000060934 -0.000003131 0.000141490 9 6 0.001276238 0.001166897 -0.000505406 10 1 -0.000047119 0.000035115 -0.000216377 11 1 0.000310964 0.000665838 -0.000197482 12 6 0.001059343 0.000596291 0.000202211 13 1 -0.000255475 -0.000291588 0.000056107 14 1 -0.000079408 -0.000232525 -0.000034177 15 6 0.001209537 -0.001556223 0.000443845 16 6 0.001126092 -0.000647118 0.000167035 17 6 -0.002238034 0.003211698 0.000888816 18 1 0.000543644 0.000010138 0.000489909 19 1 0.000226048 -0.000193156 -0.000124650 20 1 0.000178089 0.000128562 -0.000043208 21 1 -0.000183917 0.000137143 0.000053282 22 8 -0.003561951 0.001899576 0.001134015 23 8 0.003216227 -0.002961990 -0.001438505 ------------------------------------------------------------------- Cartesian Forces: Max 0.003561951 RMS 0.001245711 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004049545 RMS 0.000647689 Search for a saddle point. Step number 51 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 19 20 32 34 35 36 37 38 39 40 46 47 50 51 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.20845 -0.00038 0.00121 0.00377 0.00501 Eigenvalues --- 0.01021 0.01068 0.01303 0.01500 0.01575 Eigenvalues --- 0.01887 0.01978 0.02113 0.02189 0.02427 Eigenvalues --- 0.02517 0.02942 0.03151 0.03265 0.03649 Eigenvalues --- 0.03804 0.04151 0.04339 0.04710 0.04958 Eigenvalues --- 0.05589 0.05768 0.06128 0.06312 0.07165 Eigenvalues --- 0.07445 0.07856 0.08340 0.08833 0.09811 Eigenvalues --- 0.10191 0.10617 0.11282 0.13932 0.16939 Eigenvalues --- 0.19296 0.20111 0.21612 0.22563 0.22885 Eigenvalues --- 0.23368 0.23811 0.24621 0.25933 0.26936 Eigenvalues --- 0.27215 0.27677 0.28130 0.28268 0.28598 Eigenvalues --- 0.28848 0.33133 0.36073 0.44191 0.45663 Eigenvalues --- 0.49786 0.55820 0.67443 Eigenvectors required to have negative eigenvalues: R6 R18 R7 A29 D58 1 -0.55471 0.21448 0.20191 -0.19364 -0.16844 R2 D38 R1 A22 D36 1 -0.16477 -0.16002 0.14438 -0.14426 -0.14247 RFO step: Lambda0=5.499790212D-05 Lambda=-4.55882445D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.758 Iteration 1 RMS(Cart)= 0.03483506 RMS(Int)= 0.00335893 Iteration 2 RMS(Cart)= 0.00605502 RMS(Int)= 0.00095970 Iteration 3 RMS(Cart)= 0.00001144 RMS(Int)= 0.00095965 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00095965 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61992 -0.00082 0.00000 0.01020 0.01057 2.63049 R2 2.65983 0.00068 0.00000 -0.00038 -0.00009 2.65974 R3 2.05269 0.00008 0.00000 -0.00208 -0.00208 2.05061 R4 2.05758 -0.00020 0.00000 0.00348 0.00348 2.06106 R5 2.84436 0.00179 0.00000 0.01217 0.01194 2.85630 R6 4.14273 0.00094 0.00000 -0.23902 -0.23921 3.90351 R7 2.63026 -0.00210 0.00000 -0.01368 -0.01379 2.61647 R8 2.06121 -0.00035 0.00000 -0.00621 -0.00621 2.05500 R9 2.85510 0.00059 0.00000 -0.00710 -0.00745 2.84765 R10 2.05136 0.00008 0.00000 0.00227 0.00227 2.05364 R11 2.10009 0.00020 0.00000 -0.00122 -0.00122 2.09888 R12 2.08980 -0.00013 0.00000 -0.00415 -0.00470 2.08510 R13 2.91529 -0.00061 0.00000 0.00516 0.00530 2.92059 R14 5.22554 0.00046 0.00000 -0.05012 -0.04973 5.17581 R15 2.09988 -0.00010 0.00000 0.00007 0.00007 2.09995 R16 2.09092 0.00037 0.00000 0.00192 0.00168 2.09260 R17 5.18062 0.00016 0.00000 0.02256 0.02282 5.20345 R18 2.64912 -0.00405 0.00000 -0.00166 -0.00113 2.64799 R19 2.02976 0.00019 0.00000 -0.00886 -0.00886 2.02090 R20 2.67732 -0.00189 0.00000 -0.01812 -0.01787 2.65945 R21 2.07302 -0.00011 0.00000 0.00019 0.00019 2.07321 R22 2.07448 -0.00017 0.00000 -0.00004 -0.00004 2.07444 R23 2.75889 -0.00354 0.00000 -0.00847 -0.00921 2.74968 R24 2.74656 -0.00136 0.00000 0.00834 0.00751 2.75407 R25 2.02543 -0.00021 0.00000 0.00748 0.00748 2.03291 R26 2.65715 0.00095 0.00000 0.02145 0.02185 2.67901 A1 2.06358 0.00002 0.00000 -0.00700 -0.00642 2.05716 A2 2.10934 0.00001 0.00000 0.00015 -0.00022 2.10912 A3 2.09592 -0.00003 0.00000 0.00362 0.00322 2.09914 A4 2.09732 -0.00007 0.00000 -0.00746 -0.00806 2.08926 A5 2.09790 0.00015 0.00000 -0.01878 -0.02158 2.07632 A6 1.68824 0.00063 0.00000 0.05377 0.05478 1.74301 A7 2.02153 -0.00005 0.00000 -0.00256 -0.00252 2.01901 A8 1.72315 -0.00042 0.00000 -0.01916 -0.01928 1.70388 A9 1.64142 -0.00031 0.00000 0.03873 0.03887 1.68029 A10 2.08721 -0.00017 0.00000 0.01479 0.01358 2.10079 A11 2.08905 0.00102 0.00000 0.01840 0.01651 2.10555 A12 2.01185 -0.00052 0.00000 0.00704 0.00565 2.01750 A13 2.06105 -0.00038 0.00000 0.00499 0.00514 2.06619 A14 2.09818 0.00012 0.00000 -0.00452 -0.00462 2.09355 A15 2.10812 0.00019 0.00000 0.00045 0.00037 2.10849 A16 1.88023 0.00031 0.00000 -0.00500 -0.00507 1.87516 A17 1.93256 0.00000 0.00000 0.00164 0.00172 1.93428 A18 1.97193 -0.00050 0.00000 -0.00447 -0.00440 1.96753 A19 1.83699 -0.00013 0.00000 0.01010 0.01030 1.84729 A20 1.90620 0.00005 0.00000 -0.00154 -0.00158 1.90462 A21 1.93012 0.00029 0.00000 0.00011 -0.00017 1.92995 A22 1.35119 0.00037 0.00000 -0.02832 -0.02867 1.32252 A23 1.97086 -0.00021 0.00000 -0.00124 -0.00131 1.96956 A24 1.88175 -0.00053 0.00000 0.00616 0.00618 1.88793 A25 1.93773 0.00076 0.00000 -0.00188 -0.00153 1.93620 A26 1.90697 0.00036 0.00000 -0.00258 -0.00257 1.90440 A27 1.92625 -0.00056 0.00000 0.00062 0.00017 1.92642 A28 1.83446 0.00019 0.00000 -0.00095 -0.00079 1.83367 A29 1.34541 0.00065 0.00000 0.02865 0.02857 1.37398 A30 1.71134 0.00060 0.00000 -0.01931 -0.01989 1.69144 A31 0.99316 0.00000 0.00000 -0.02889 -0.02637 0.96679 A32 2.57973 0.00024 0.00000 -0.01997 -0.02000 2.55974 A33 2.29360 0.00018 0.00000 0.03524 0.03231 2.32592 A34 1.90717 -0.00096 0.00000 0.01548 0.01425 1.92142 A35 1.94000 0.00052 0.00000 0.01142 0.00849 1.94849 A36 2.03073 0.00010 0.00000 -0.00198 -0.00202 2.02870 A37 1.88466 0.00011 0.00000 0.00286 0.00290 1.88756 A38 1.88425 0.00069 0.00000 -0.00041 -0.00032 1.88393 A39 1.89322 0.00041 0.00000 0.00558 0.00597 1.89919 A40 1.90041 0.00028 0.00000 -0.00834 -0.00802 1.89239 A41 1.86385 -0.00179 0.00000 0.00279 0.00183 1.86568 A42 0.87347 0.00024 0.00000 0.02149 0.02122 0.89469 A43 1.87302 0.00045 0.00000 0.03777 0.03757 1.91059 A44 1.51056 -0.00020 0.00000 0.08593 0.08797 1.59853 A45 1.76475 -0.00006 0.00000 0.00263 0.00263 1.76737 A46 1.76298 -0.00001 0.00000 0.02335 0.02359 1.78657 A47 0.93536 -0.00022 0.00000 0.05286 0.05524 0.99060 A48 2.51042 0.00024 0.00000 0.01438 0.01363 2.52405 A49 2.31037 -0.00022 0.00000 -0.03268 -0.03895 2.27142 A50 1.91104 -0.00004 0.00000 -0.01345 -0.01455 1.89649 A51 1.95586 0.00016 0.00000 -0.02068 -0.02412 1.93173 A52 1.86507 0.00081 0.00000 0.00107 0.00175 1.86683 A53 1.86197 0.00198 0.00000 -0.00037 -0.00013 1.86184 D1 2.94239 0.00006 0.00000 0.02615 0.02590 2.96829 D2 -0.59854 0.00013 0.00000 -0.05718 -0.05682 -0.65536 D3 1.12372 0.00017 0.00000 0.01707 0.01665 1.14038 D4 -0.01819 0.00006 0.00000 0.04597 0.04578 0.02760 D5 2.72407 0.00013 0.00000 -0.03736 -0.03694 2.68713 D6 -1.83686 0.00018 0.00000 0.03689 0.03654 -1.80032 D7 -0.01993 -0.00014 0.00000 0.04461 0.04466 0.02472 D8 -2.97271 0.00024 0.00000 0.03914 0.03926 -2.93345 D9 2.94208 -0.00014 0.00000 0.02459 0.02453 2.96661 D10 -0.01070 0.00024 0.00000 0.01912 0.01914 0.00844 D11 -1.52606 0.00019 0.00000 0.07841 0.07809 -1.44797 D12 2.75699 0.00017 0.00000 0.06833 0.06778 2.82477 D13 0.58103 0.00016 0.00000 0.07028 0.06998 0.65101 D14 1.23281 0.00025 0.00000 -0.00232 -0.00240 1.23042 D15 -0.76732 0.00023 0.00000 -0.01241 -0.01270 -0.78003 D16 -2.94328 0.00022 0.00000 -0.01046 -0.01050 -2.95379 D17 3.00830 -0.00039 0.00000 -0.00460 -0.00473 3.00357 D18 1.00817 -0.00040 0.00000 -0.01469 -0.01504 0.99313 D19 -1.16779 -0.00041 0.00000 -0.01274 -0.01284 -1.18063 D20 -2.53857 0.00008 0.00000 0.01306 0.01205 -2.52652 D21 -0.96796 -0.00023 0.00000 0.01945 0.01978 -0.94819 D22 2.98507 -0.00001 0.00000 0.01433 0.01229 2.99736 D23 1.03350 -0.00014 0.00000 0.01926 0.01863 1.05213 D24 1.61514 0.00009 0.00000 0.01162 0.01123 1.62637 D25 -3.09744 -0.00022 0.00000 0.01800 0.01896 -3.07848 D26 0.85560 0.00000 0.00000 0.01288 0.01147 0.86707 D27 -1.09597 -0.00013 0.00000 0.01782 0.01781 -1.07817 D28 -0.42544 0.00028 0.00000 0.00919 0.00912 -0.41632 D29 1.14517 -0.00004 0.00000 0.01557 0.01685 1.16201 D30 -1.18498 0.00018 0.00000 0.01045 0.00936 -1.17562 D31 -3.13656 0.00006 0.00000 0.01539 0.01570 -3.12086 D32 -2.99376 0.00082 0.00000 0.05665 0.05700 -2.93675 D33 -0.04210 0.00043 0.00000 0.06160 0.06188 0.01979 D34 0.62369 0.00017 0.00000 -0.03962 -0.03967 0.58402 D35 -2.70784 -0.00022 0.00000 -0.03467 -0.03479 -2.74262 D36 -0.58214 0.00019 0.00000 0.05455 0.05456 -0.52759 D37 1.52628 0.00015 0.00000 0.05476 0.05474 1.58103 D38 -2.75619 0.00048 0.00000 0.05613 0.05651 -2.69969 D39 3.01562 -0.00051 0.00000 -0.03960 -0.03964 2.97598 D40 -1.15914 -0.00054 0.00000 -0.03939 -0.03945 -1.19859 D41 0.84157 -0.00021 0.00000 -0.03802 -0.03769 0.80388 D42 -0.75511 0.00017 0.00000 0.05062 0.05030 -0.70481 D43 -2.78224 -0.00013 0.00000 0.05009 0.04967 -2.73258 D44 1.44441 -0.00027 0.00000 0.04611 0.04573 1.49014 D45 -0.00315 -0.00058 0.00000 -0.06854 -0.06864 -0.07178 D46 -2.09715 -0.00003 0.00000 -0.07374 -0.07383 -2.17098 D47 2.17716 -0.00016 0.00000 -0.07147 -0.07150 2.10566 D48 2.08910 -0.00047 0.00000 -0.07880 -0.07891 2.01018 D49 -0.00491 0.00008 0.00000 -0.08400 -0.08411 -0.08901 D50 -2.01378 -0.00004 0.00000 -0.08173 -0.08178 -2.09556 D51 -2.18044 -0.00043 0.00000 -0.06743 -0.06748 -2.24792 D52 2.00874 0.00012 0.00000 -0.07263 -0.07267 1.93607 D53 -0.00013 -0.00001 0.00000 -0.07036 -0.07034 -0.07047 D54 0.61154 0.00002 0.00000 -0.00731 -0.00739 0.60416 D55 -1.19396 -0.00058 0.00000 -0.03755 -0.03735 -1.23131 D56 2.72944 -0.00039 0.00000 0.05036 0.04999 2.77943 D57 1.37848 -0.00011 0.00000 0.02416 0.02506 1.40354 D58 0.69732 0.00063 0.00000 0.04572 0.04527 0.74259 D59 -1.50176 0.00075 0.00000 0.04826 0.04797 -1.45378 D60 2.72736 0.00049 0.00000 0.05151 0.05136 2.77871 D61 1.28359 -0.00028 0.00000 -0.03690 -0.03752 1.24606 D62 -2.64602 -0.00052 0.00000 0.03605 0.03559 -2.61044 D63 -1.30403 0.00034 0.00000 0.02979 0.02851 -1.27552 D64 -0.93664 0.00030 0.00000 -0.00021 -0.00044 -0.93708 D65 -0.04047 0.00055 0.00000 0.02798 0.02821 -0.01226 D66 0.83458 0.00034 0.00000 0.14499 0.14245 0.97703 D67 -2.83796 0.00017 0.00000 -0.01534 -0.01475 -2.85271 D68 -1.85065 -0.00022 0.00000 0.07802 0.07907 -1.77158 D69 -0.95448 0.00003 0.00000 0.10620 0.10772 -0.84676 D70 -0.07944 -0.00018 0.00000 0.22321 0.22197 0.14253 D71 2.53121 -0.00035 0.00000 0.06288 0.06476 2.59598 D72 1.90350 0.00021 0.00000 -0.04527 -0.04591 1.85758 D73 2.79967 0.00046 0.00000 -0.01708 -0.01727 2.78240 D74 -2.60847 0.00025 0.00000 0.09993 0.09698 -2.51149 D75 0.00218 0.00008 0.00000 -0.06041 -0.06022 -0.05804 D76 2.45369 -0.00050 0.00000 -0.01140 -0.01150 2.44219 D77 -0.10337 -0.00011 0.00000 0.06532 0.06532 -0.03805 D78 -2.76433 0.00023 0.00000 -0.04007 -0.03953 -2.80385 D79 -2.18314 0.00020 0.00000 0.00734 0.00744 -2.17570 D80 1.88515 -0.00026 0.00000 0.00424 0.00406 1.88922 D81 -0.16057 0.00016 0.00000 0.00969 0.00944 -0.15113 D82 2.18419 -0.00039 0.00000 -0.04082 -0.04083 2.14336 D83 -1.87962 0.00038 0.00000 -0.04913 -0.04884 -1.92846 D84 0.16134 0.00005 0.00000 -0.04535 -0.04497 0.11637 D85 -1.87328 -0.00043 0.00000 -0.00800 -0.00763 -1.88091 D86 -2.44622 -0.00047 0.00000 -0.04102 -0.04143 -2.48765 D87 0.09958 0.00003 0.00000 0.03069 0.03032 0.12990 D88 2.82570 -0.00022 0.00000 -0.09923 -0.09981 2.72589 Item Value Threshold Converged? Maximum Force 0.004050 0.000450 NO RMS Force 0.000648 0.000300 NO Maximum Displacement 0.169628 0.001800 NO RMS Displacement 0.035205 0.001200 NO Predicted change in Energy=-2.640534D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.634123 -1.321955 -1.624857 2 6 0 -2.242393 -1.319419 -1.597728 3 6 0 -3.529640 1.071205 -1.512208 4 6 0 -4.295557 -0.081042 -1.564674 5 1 0 -4.191252 -2.245235 -1.503704 6 1 0 -1.702417 -2.259556 -1.478904 7 1 0 -3.990357 2.027234 -1.274897 8 1 0 -5.367314 -0.045459 -1.388409 9 6 0 -1.498079 -0.224115 -2.326359 10 1 0 -1.429109 -0.521973 -3.394126 11 1 0 -0.457662 -0.150342 -1.966429 12 6 0 -2.205513 1.146427 -2.227623 13 1 0 -2.386825 1.536975 -3.252059 14 1 0 -1.539253 1.890675 -1.749675 15 6 0 -2.611011 0.634075 0.453573 16 6 0 -3.794654 -0.963096 1.606691 17 6 0 -1.926773 -0.579694 0.304928 18 1 0 -2.301929 1.657542 0.428578 19 1 0 -3.786843 -1.050482 2.700271 20 1 0 -4.652855 -1.412166 1.090093 21 1 0 -0.871366 -0.777341 0.239082 22 8 0 -2.572099 -1.563937 1.095249 23 8 0 -3.743636 0.453756 1.269167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391997 0.000000 3 C 2.398086 2.716506 0.000000 4 C 1.407474 2.397948 1.384577 0.000000 5 H 1.085135 2.159636 3.381800 2.167563 0.000000 6 H 2.152181 1.090665 3.799187 3.387869 2.489000 7 H 3.386213 3.789418 1.087460 2.149871 4.283305 8 H 2.165480 3.381113 2.153905 1.086737 2.497084 9 C 2.502007 1.511488 2.543214 2.902847 3.466246 10 H 2.938089 2.127063 3.239146 3.428971 3.764672 11 H 3.402829 2.165166 3.336996 3.859488 4.306087 12 C 2.914989 2.545295 1.506914 2.512860 3.996322 13 H 3.518099 3.304037 2.133085 3.018030 4.540684 14 H 3.837323 3.289711 2.165540 3.393981 4.919283 15 C 3.031943 2.856546 2.213426 2.724410 3.823417 16 C 3.255373 3.578377 3.733114 3.329637 3.387584 17 C 2.681429 2.065650 2.932001 3.058628 3.342610 18 H 3.856000 3.601633 2.370172 3.312142 4.747096 19 H 4.336330 4.574981 4.723631 4.403222 4.389122 20 H 2.901190 3.611553 3.768383 2.991211 2.763126 21 H 3.376936 2.355299 3.681108 3.932360 4.026618 22 O 2.930090 2.724082 3.828797 3.499211 3.136938 23 O 3.397134 3.690118 2.857111 2.936202 3.895346 6 7 8 9 10 6 H 0.000000 7 H 4.863420 0.000000 8 H 4.282743 2.490974 0.000000 9 C 2.214261 3.519318 3.985304 0.000000 10 H 2.600378 4.189222 4.445158 1.110677 0.000000 11 H 2.497174 4.207135 4.944673 1.103385 1.766391 12 C 3.523409 2.206621 3.481646 1.545510 2.178783 13 H 4.245720 2.592458 3.854946 2.179044 2.275230 14 H 4.162254 2.500395 4.305018 2.192396 2.921853 15 C 3.596263 2.613637 3.384061 3.114985 4.187855 16 C 3.947044 4.157393 3.505130 4.614025 5.549645 17 C 2.460554 3.681073 3.871707 2.689588 3.732828 18 H 4.397904 2.426786 3.949461 3.431689 4.486109 19 H 4.824126 5.031472 4.497251 5.584652 6.555907 20 H 4.002861 4.226293 2.919128 4.799606 5.594033 21 H 2.416419 4.459358 4.837140 2.698205 3.684629 22 O 2.804727 4.530514 4.035785 3.828321 4.748327 23 O 4.368127 3.001494 3.154085 4.292999 5.296734 11 12 13 14 15 11 H 0.000000 12 C 2.191990 0.000000 13 H 2.867325 1.111247 0.000000 14 H 2.320037 1.107358 1.760863 0.000000 15 C 3.332962 2.759665 3.820628 2.753546 0.000000 16 C 4.956134 4.655902 5.642675 4.949347 2.298182 17 C 2.738922 3.077500 4.164624 3.236400 1.401253 18 H 3.522190 2.706647 3.683590 2.319658 1.069412 19 H 5.802740 5.622380 6.639670 5.788272 3.044333 20 H 5.341738 4.852125 5.717220 5.354209 2.959963 21 H 2.329926 3.400804 4.454294 3.394044 2.250437 22 O 3.980322 4.303712 5.343133 4.592898 2.290091 23 O 4.650983 3.882416 4.843117 4.004678 1.407319 16 17 18 19 20 16 C 0.000000 17 C 2.308801 0.000000 18 H 3.237888 2.271840 0.000000 19 H 1.097094 3.069067 3.833921 0.000000 20 H 1.097746 2.956521 3.922698 1.863724 0.000000 21 H 3.232719 1.075771 2.830384 3.825188 3.927706 22 O 1.455068 1.417670 3.300813 2.077339 2.086290 23 O 1.457393 2.301905 2.057720 2.076694 2.083365 21 22 23 21 H 0.000000 22 O 2.060157 0.000000 23 O 3.290382 2.339622 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 -0.566430 -0.592877 1.492067 2 6 0 -0.898985 -1.335191 0.362451 3 6 0 -1.079649 1.371320 0.215605 4 6 0 -0.647185 0.809573 1.404920 5 1 0 -0.081952 -1.061100 2.342694 6 1 0 -0.694157 -2.406213 0.339946 7 1 0 -0.976004 2.439923 0.042648 8 1 0 -0.216157 1.427575 2.188046 9 6 0 -2.041630 -0.868356 -0.509915 10 1 0 -2.983348 -1.235890 -0.049818 11 1 0 -1.990663 -1.337370 -1.507356 12 6 0 -2.106603 0.670632 -0.635977 13 1 0 -3.113775 1.019295 -0.321480 14 1 0 -2.015075 0.974790 -1.696804 15 6 0 0.629290 0.658684 -0.997215 16 6 0 2.405403 0.037467 0.322313 17 6 0 0.614827 -0.739819 -0.910661 18 1 0 0.273564 1.351392 -1.730194 19 1 0 3.446771 0.041905 -0.022868 20 1 0 2.254062 0.081497 1.408685 21 1 0 0.331231 -1.476999 -1.641019 22 8 0 1.762243 -1.161754 -0.192891 23 8 0 1.726665 1.175828 -0.283859 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9503561 1.0837328 0.9948258 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.1670438959 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex2\exo\endo ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999207 0.036118 -0.000190 -0.016769 Ang= 4.56 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.588148101497E-02 A.U. after 16 cycles NFock= 15 Conv=0.85D-08 -V/T= 0.9998 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 -0.002140082 0.000171041 0.001069577 2 6 0.001190338 0.000758738 0.001216915 3 6 0.000991224 0.000266307 0.000977602 4 6 -0.000544518 -0.001505660 -0.000285106 5 1 -0.000137455 -0.000108441 -0.000114018 6 1 0.000223236 -0.000077031 -0.000418536 7 1 -0.000029849 0.000259169 0.000268830 8 1 -0.000135251 -0.000018863 -0.000143674 9 6 -0.000822566 0.001254045 -0.000448386 10 1 0.000441155 0.000201949 -0.000223688 11 1 0.001005645 0.000646547 -0.000333933 12 6 0.001992205 -0.000630092 -0.000235752 13 1 -0.000418192 -0.000237704 0.000174348 14 1 -0.000235192 -0.000498879 -0.000207765 15 6 -0.002690602 0.001412630 -0.002397253 16 6 0.000352432 -0.000843519 -0.000223317 17 6 -0.001427546 -0.000340764 0.001401769 18 1 0.001157864 0.000615557 0.000052431 19 1 0.000332824 -0.000225194 -0.000110541 20 1 0.000184300 0.000125706 -0.000142527 21 1 0.000312182 0.000099250 -0.000701151 22 8 -0.003188355 0.002188453 0.001652857 23 8 0.003586203 -0.003513245 -0.000828680 ------------------------------------------------------------------- Cartesian Forces: Max 0.003586203 RMS 0.001140624 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003086052 RMS 0.000567293 Search for a saddle point. Step number 52 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 14 19 20 26 33 34 36 38 39 40 41 43 45 46 47 51 52 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.20568 0.00071 0.00174 0.00394 0.00472 Eigenvalues --- 0.00636 0.01086 0.01355 0.01481 0.01552 Eigenvalues --- 0.01900 0.01983 0.02106 0.02194 0.02422 Eigenvalues --- 0.02527 0.02942 0.03142 0.03240 0.03644 Eigenvalues --- 0.03824 0.04105 0.04338 0.04671 0.04927 Eigenvalues --- 0.05601 0.05766 0.06121 0.06293 0.07143 Eigenvalues --- 0.07418 0.07827 0.08352 0.08875 0.09829 Eigenvalues --- 0.10216 0.10635 0.11286 0.13933 0.17021 Eigenvalues --- 0.19242 0.20175 0.21618 0.22585 0.22895 Eigenvalues --- 0.23477 0.23846 0.24691 0.25967 0.26937 Eigenvalues --- 0.27354 0.27676 0.28136 0.28266 0.28605 Eigenvalues --- 0.28850 0.33159 0.36113 0.44346 0.45809 Eigenvalues --- 0.49818 0.55961 0.67485 Eigenvectors required to have negative eigenvalues: R6 R18 R7 A29 R2 1 -0.57777 0.21429 0.19883 -0.18379 -0.16708 D58 D38 A22 R1 D36 1 -0.15700 -0.15391 -0.14397 0.14383 -0.13581 RFO step: Lambda0=4.386246025D-05 Lambda=-5.38241320D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02974793 RMS(Int)= 0.00063074 Iteration 2 RMS(Cart)= 0.00064077 RMS(Int)= 0.00034674 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00034674 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63049 0.00170 0.00000 -0.00441 -0.00433 2.62616 R2 2.65974 -0.00095 0.00000 0.00079 0.00098 2.66072 R3 2.05061 0.00015 0.00000 0.00123 0.00123 2.05184 R4 2.06106 0.00013 0.00000 -0.00162 -0.00162 2.05944 R5 2.85630 0.00096 0.00000 -0.00229 -0.00241 2.85388 R6 3.90351 -0.00138 0.00000 0.11204 0.11192 4.01544 R7 2.61647 0.00132 0.00000 0.00521 0.00531 2.62178 R8 2.05500 0.00030 0.00000 0.00285 0.00285 2.05785 R9 2.84765 0.00070 0.00000 0.00538 0.00527 2.85293 R10 2.05364 0.00011 0.00000 -0.00101 -0.00101 2.05262 R11 2.09888 0.00019 0.00000 0.00123 0.00123 2.10011 R12 2.08510 0.00040 0.00000 0.00549 0.00555 2.09065 R13 2.92059 -0.00138 0.00000 -0.00474 -0.00476 2.91583 R14 5.17581 0.00091 0.00000 0.03532 0.03535 5.21116 R15 2.09995 -0.00018 0.00000 0.00018 0.00018 2.10013 R16 2.09260 -0.00071 0.00000 -0.00305 -0.00304 2.08957 R17 5.20345 -0.00063 0.00000 0.02987 0.02994 5.23338 R18 2.64799 -0.00133 0.00000 -0.00421 -0.00426 2.64373 R19 2.02090 0.00092 0.00000 0.00704 0.00704 2.02794 R20 2.65945 -0.00169 0.00000 0.00138 0.00141 2.66085 R21 2.07321 -0.00009 0.00000 0.00026 0.00026 2.07347 R22 2.07444 -0.00013 0.00000 -0.00020 -0.00020 2.07424 R23 2.74968 -0.00309 0.00000 -0.00713 -0.00722 2.74246 R24 2.75407 -0.00099 0.00000 -0.00652 -0.00663 2.74744 R25 2.03291 0.00033 0.00000 -0.00282 -0.00282 2.03009 R26 2.67901 0.00078 0.00000 -0.00706 -0.00700 2.67201 A1 2.05716 -0.00044 0.00000 0.00229 0.00218 2.05935 A2 2.10912 0.00029 0.00000 0.00065 0.00069 2.10981 A3 2.09914 0.00016 0.00000 -0.00114 -0.00113 2.09801 A4 2.08926 -0.00014 0.00000 0.00470 0.00460 2.09386 A5 2.07632 0.00041 0.00000 0.01707 0.01650 2.09282 A6 1.74301 -0.00061 0.00000 -0.03344 -0.03326 1.70976 A7 2.01901 -0.00021 0.00000 -0.00484 -0.00493 2.01409 A8 1.70388 0.00035 0.00000 0.00943 0.00956 1.71344 A9 1.68029 0.00015 0.00000 -0.01175 -0.01173 1.66856 A10 2.10079 -0.00023 0.00000 -0.00262 -0.00267 2.09812 A11 2.10555 0.00037 0.00000 -0.00738 -0.00789 2.09766 A12 2.01750 -0.00017 0.00000 -0.00182 -0.00189 2.01561 A13 2.06619 -0.00020 0.00000 -0.00524 -0.00531 2.06088 A14 2.09355 0.00007 0.00000 0.00278 0.00281 2.09636 A15 2.10849 0.00014 0.00000 0.00165 0.00167 2.11016 A16 1.87516 0.00013 0.00000 0.00542 0.00556 1.88071 A17 1.93428 0.00021 0.00000 0.00587 0.00592 1.94020 A18 1.96753 -0.00009 0.00000 0.00053 0.00016 1.96769 A19 1.84729 -0.00001 0.00000 -0.01169 -0.01176 1.83553 A20 1.90462 0.00005 0.00000 0.00235 0.00246 1.90708 A21 1.92995 -0.00029 0.00000 -0.00304 -0.00291 1.92704 A22 1.32252 -0.00054 0.00000 0.01581 0.01574 1.33825 A23 1.96956 -0.00001 0.00000 0.00060 0.00019 1.96975 A24 1.88793 0.00007 0.00000 -0.01144 -0.01141 1.87652 A25 1.93620 -0.00037 0.00000 0.00651 0.00694 1.94314 A26 1.90440 0.00000 0.00000 0.00150 0.00168 1.90609 A27 1.92642 0.00036 0.00000 -0.00200 -0.00225 1.92417 A28 1.83367 -0.00006 0.00000 0.00484 0.00487 1.83854 A29 1.37398 -0.00060 0.00000 -0.02685 -0.02683 1.34715 A30 1.69144 0.00041 0.00000 0.03412 0.03423 1.72568 A31 0.96679 -0.00047 0.00000 -0.00523 -0.00380 0.96299 A32 2.55974 0.00134 0.00000 -0.00743 -0.00741 2.55233 A33 2.32592 -0.00014 0.00000 -0.02108 -0.02157 2.30435 A34 1.92142 -0.00158 0.00000 -0.01353 -0.01404 1.90738 A35 1.94849 0.00139 0.00000 0.00949 0.00852 1.95701 A36 2.02870 0.00018 0.00000 0.00355 0.00353 2.03224 A37 1.88756 -0.00015 0.00000 -0.00230 -0.00232 1.88524 A38 1.88393 0.00064 0.00000 0.00177 0.00183 1.88576 A39 1.89919 0.00039 0.00000 0.00124 0.00137 1.90056 A40 1.89239 0.00022 0.00000 0.00349 0.00351 1.89591 A41 1.86568 -0.00145 0.00000 -0.00893 -0.00919 1.85649 A42 0.89469 0.00027 0.00000 -0.00822 -0.00823 0.88646 A43 1.91059 -0.00036 0.00000 -0.02027 -0.02066 1.88993 A44 1.59853 0.00009 0.00000 -0.05118 -0.05054 1.54799 A45 1.76737 0.00015 0.00000 0.00988 0.01038 1.77775 A46 1.78657 -0.00044 0.00000 -0.03914 -0.03891 1.74766 A47 0.99060 -0.00009 0.00000 -0.01508 -0.01378 0.97682 A48 2.52405 0.00047 0.00000 0.02116 0.02087 2.54492 A49 2.27142 -0.00011 0.00000 0.02301 0.02126 2.29268 A50 1.89649 -0.00001 0.00000 0.00714 0.00690 1.90339 A51 1.93173 0.00024 0.00000 0.01330 0.01257 1.94431 A52 1.86683 0.00081 0.00000 0.00404 0.00399 1.87082 A53 1.86184 0.00223 0.00000 0.01091 0.01075 1.87259 D1 2.96829 0.00000 0.00000 -0.00586 -0.00596 2.96233 D2 -0.65536 0.00009 0.00000 0.03157 0.03180 -0.62357 D3 1.14038 0.00001 0.00000 0.00256 0.00225 1.14263 D4 0.02760 -0.00008 0.00000 -0.01577 -0.01585 0.01175 D5 2.68713 0.00001 0.00000 0.02166 0.02191 2.70904 D6 -1.80032 -0.00007 0.00000 -0.00735 -0.00764 -1.80795 D7 0.02472 -0.00003 0.00000 -0.02159 -0.02163 0.00309 D8 -2.93345 -0.00010 0.00000 -0.01685 -0.01686 -2.95031 D9 2.96661 0.00007 0.00000 -0.01152 -0.01160 2.95501 D10 0.00844 0.00000 0.00000 -0.00679 -0.00683 0.00161 D11 -1.44797 -0.00019 0.00000 -0.05832 -0.05842 -1.50639 D12 2.82477 -0.00037 0.00000 -0.05054 -0.05068 2.77409 D13 0.65101 -0.00009 0.00000 -0.05145 -0.05153 0.59948 D14 1.23042 -0.00010 0.00000 -0.02009 -0.02009 1.21033 D15 -0.78003 -0.00028 0.00000 -0.01231 -0.01235 -0.79237 D16 -2.95379 0.00001 0.00000 -0.01322 -0.01319 -2.96698 D17 3.00357 0.00033 0.00000 -0.01649 -0.01630 2.98727 D18 0.99313 0.00015 0.00000 -0.00872 -0.00856 0.98457 D19 -1.18063 0.00044 0.00000 -0.00963 -0.00940 -1.19004 D20 -2.52652 -0.00024 0.00000 -0.00442 -0.00463 -2.53115 D21 -0.94819 -0.00044 0.00000 -0.04305 -0.04260 -0.99079 D22 2.99736 -0.00023 0.00000 -0.03479 -0.03530 2.96207 D23 1.05213 -0.00051 0.00000 -0.03798 -0.03787 1.01425 D24 1.62637 -0.00003 0.00000 -0.00315 -0.00334 1.62304 D25 -3.07848 -0.00024 0.00000 -0.04178 -0.04131 -3.11979 D26 0.86707 -0.00003 0.00000 -0.03352 -0.03400 0.83307 D27 -1.07817 -0.00031 0.00000 -0.03671 -0.03658 -1.11475 D28 -0.41632 0.00008 0.00000 0.00244 0.00238 -0.41394 D29 1.16201 -0.00012 0.00000 -0.03620 -0.03560 1.12642 D30 -1.17562 0.00009 0.00000 -0.02793 -0.02829 -1.20391 D31 -3.12086 -0.00019 0.00000 -0.03112 -0.03086 3.13146 D32 -2.93675 -0.00006 0.00000 -0.00911 -0.00907 -2.94583 D33 0.01979 0.00001 0.00000 -0.01377 -0.01377 0.00602 D34 0.58402 0.00010 0.00000 0.02754 0.02752 0.61154 D35 -2.74262 0.00016 0.00000 0.02288 0.02282 -2.71980 D36 -0.52759 -0.00029 0.00000 -0.04820 -0.04825 -0.57583 D37 1.58103 -0.00025 0.00000 -0.05379 -0.05379 1.52724 D38 -2.69969 -0.00048 0.00000 -0.05105 -0.05081 -2.75050 D39 2.97598 -0.00013 0.00000 -0.01312 -0.01323 2.96276 D40 -1.19859 -0.00009 0.00000 -0.01871 -0.01876 -1.21735 D41 0.80388 -0.00032 0.00000 -0.01597 -0.01579 0.78810 D42 -0.70481 0.00026 0.00000 -0.01146 -0.01135 -0.71617 D43 -2.73258 0.00000 0.00000 -0.01424 -0.01423 -2.74680 D44 1.49014 0.00009 0.00000 -0.00870 -0.00894 1.48119 D45 -0.07178 0.00025 0.00000 0.05769 0.05758 -0.01421 D46 -2.17098 0.00017 0.00000 0.07073 0.07069 -2.10029 D47 2.10566 0.00004 0.00000 0.06517 0.06512 2.17078 D48 2.01018 0.00040 0.00000 0.06642 0.06633 2.07652 D49 -0.08901 0.00031 0.00000 0.07946 0.07945 -0.00956 D50 -2.09556 0.00019 0.00000 0.07389 0.07388 -2.02168 D51 -2.24792 0.00026 0.00000 0.05191 0.05191 -2.19601 D52 1.93607 0.00017 0.00000 0.06495 0.06502 2.00110 D53 -0.07047 0.00005 0.00000 0.05939 0.05946 -0.01102 D54 0.60416 0.00005 0.00000 -0.00805 -0.00789 0.59626 D55 -1.23131 0.00017 0.00000 -0.01219 -0.01195 -1.24326 D56 2.77943 -0.00002 0.00000 -0.07074 -0.07084 2.70860 D57 1.40354 0.00010 0.00000 -0.05331 -0.05353 1.35000 D58 0.74259 -0.00033 0.00000 -0.01299 -0.01314 0.72945 D59 -1.45378 -0.00032 0.00000 -0.01706 -0.01683 -1.47061 D60 2.77871 -0.00046 0.00000 -0.02054 -0.02041 2.75830 D61 1.24606 0.00021 0.00000 -0.00449 -0.00502 1.24104 D62 -2.61044 -0.00007 0.00000 -0.06111 -0.06164 -2.67207 D63 -1.27552 0.00063 0.00000 -0.04211 -0.04242 -1.31794 D64 -0.93708 -0.00032 0.00000 0.03318 0.03288 -0.90420 D65 -0.01226 -0.00016 0.00000 0.01344 0.01360 0.00133 D66 0.97703 -0.00063 0.00000 -0.04735 -0.04854 0.92849 D67 -2.85271 -0.00032 0.00000 0.02795 0.02751 -2.82520 D68 -1.77158 -0.00018 0.00000 -0.01291 -0.01231 -1.78388 D69 -0.84676 -0.00002 0.00000 -0.03265 -0.03159 -0.87835 D70 0.14253 -0.00049 0.00000 -0.09345 -0.09373 0.04880 D71 2.59598 -0.00018 0.00000 -0.01815 -0.01768 2.57830 D72 1.85758 0.00041 0.00000 0.04994 0.04990 1.90749 D73 2.78240 0.00058 0.00000 0.03020 0.03062 2.81302 D74 -2.51149 0.00011 0.00000 -0.03059 -0.03152 -2.54301 D75 -0.05804 0.00041 0.00000 0.04471 0.04453 -0.01351 D76 2.44219 -0.00034 0.00000 0.00065 0.00019 2.44238 D77 -0.03805 -0.00038 0.00000 -0.04744 -0.04741 -0.08546 D78 -2.80385 0.00033 0.00000 0.00865 0.00911 -2.79474 D79 -2.17570 0.00016 0.00000 -0.00128 -0.00121 -2.17690 D80 1.88922 -0.00023 0.00000 -0.00500 -0.00497 1.88424 D81 -0.15113 0.00008 0.00000 -0.00495 -0.00488 -0.15601 D82 2.14336 -0.00033 0.00000 0.02533 0.02537 2.16873 D83 -1.92846 0.00046 0.00000 0.03316 0.03329 -1.89517 D84 0.11637 0.00026 0.00000 0.03167 0.03181 0.14819 D85 -1.88091 0.00021 0.00000 -0.00723 -0.00715 -1.88806 D86 -2.48765 0.00001 0.00000 0.02653 0.02697 -2.46069 D87 0.12990 -0.00012 0.00000 -0.02264 -0.02285 0.10705 D88 2.72589 0.00000 0.00000 0.04169 0.04116 2.76704 Item Value Threshold Converged? Maximum Force 0.003086 0.000450 NO RMS Force 0.000567 0.000300 NO Maximum Displacement 0.112951 0.001800 NO RMS Displacement 0.029800 0.001200 NO Predicted change in Energy=-2.851000D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.621288 -1.338249 -1.634267 2 6 0 -2.231620 -1.329822 -1.639726 3 6 0 -3.521605 1.051443 -1.473998 4 6 0 -4.289291 -0.101934 -1.546264 5 1 0 -4.172540 -2.266494 -1.518433 6 1 0 -1.681133 -2.264833 -1.537747 7 1 0 -3.985936 2.003958 -1.223084 8 1 0 -5.359094 -0.072562 -1.360533 9 6 0 -1.488048 -0.212592 -2.332282 10 1 0 -1.380611 -0.489747 -3.403120 11 1 0 -0.453304 -0.124814 -1.950771 12 6 0 -2.216888 1.143406 -2.227962 13 1 0 -2.446596 1.514671 -3.249956 14 1 0 -1.548364 1.903994 -1.783816 15 6 0 -2.601222 0.636632 0.442120 16 6 0 -3.820610 -0.932810 1.609747 17 6 0 -1.934057 -0.587827 0.329031 18 1 0 -2.250198 1.650557 0.422983 19 1 0 -3.823224 -1.026020 2.703011 20 1 0 -4.683240 -1.358279 1.080922 21 1 0 -0.889835 -0.821041 0.232653 22 8 0 -2.608848 -1.554999 1.109114 23 8 0 -3.723109 0.479442 1.278362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389704 0.000000 3 C 2.397134 2.713291 0.000000 4 C 1.407994 2.398011 1.387387 0.000000 5 H 1.085787 2.158526 3.381478 2.167885 0.000000 6 H 2.152226 1.089808 3.793295 3.388318 2.491482 7 H 3.387091 3.790159 1.088965 2.152034 4.284718 8 H 2.167224 3.382269 2.156995 1.086202 2.499235 9 C 2.510984 1.510211 2.543578 2.911535 3.476687 10 H 2.978159 2.130611 3.268124 3.472569 3.808377 11 H 3.407157 2.170530 3.320446 3.857324 4.313516 12 C 2.912632 2.542262 1.509704 2.512059 3.994424 13 H 3.482744 3.275698 2.127029 2.985215 4.502695 14 H 3.851171 3.308349 2.171754 3.404829 4.934541 15 C 3.041722 2.887496 2.165799 2.710854 3.839394 16 C 3.275322 3.638898 3.679150 3.297032 3.418783 17 C 2.695259 2.124877 2.908338 3.049582 3.352886 18 H 3.878805 3.624607 2.360922 3.332726 4.775749 19 H 4.353188 4.635177 4.674851 4.373498 4.413772 20 H 2.915544 3.662400 3.699159 2.938657 2.800414 21 H 3.348691 2.359035 3.653090 3.903583 3.991464 22 O 2.932261 2.783726 3.781420 3.462126 3.139325 23 O 3.434789 3.743423 2.818382 2.938890 3.945151 6 7 8 9 10 6 H 0.000000 7 H 4.861451 0.000000 8 H 4.285423 2.493269 0.000000 9 C 2.209131 3.518928 3.993607 0.000000 10 H 2.592463 4.214124 4.491607 1.111329 0.000000 11 H 2.501567 4.188159 4.941445 1.106323 1.761361 12 C 3.518455 2.209040 3.479148 1.542991 2.178887 13 H 4.219271 2.591752 3.817312 2.178159 2.275407 14 H 4.178193 2.503232 4.313654 2.187325 2.894873 15 C 3.631107 2.561233 3.370219 3.107675 4.188615 16 C 4.032166 4.083732 3.453914 4.636718 5.592740 17 C 2.522137 3.651933 3.853699 2.724392 3.774238 18 H 4.415719 2.418101 3.976846 3.412284 4.469468 19 H 4.909912 4.962001 4.447512 5.609714 6.598393 20 H 4.085574 4.135132 2.840871 4.813711 5.636341 21 H 2.417644 4.436848 4.803408 2.703139 3.683675 22 O 2.893163 4.472325 3.982540 3.860241 4.796206 23 O 4.430709 2.941166 3.153557 4.302460 5.323806 11 12 13 14 15 11 H 0.000000 12 C 2.189850 0.000000 13 H 2.889465 1.111340 0.000000 14 H 2.311513 1.105751 1.762941 0.000000 15 C 3.304432 2.744789 3.798196 2.769387 0.000000 16 C 4.966778 4.648721 5.612022 4.972607 2.305083 17 C 2.757626 3.100866 4.182385 3.289689 1.398999 18 H 3.466334 2.699226 3.680695 2.329541 1.073139 19 H 5.816031 5.621496 6.617253 5.821648 3.060936 20 H 5.348360 4.825975 5.657997 5.355054 2.953395 21 H 2.332944 3.416832 4.472988 3.453349 2.257771 22 O 4.006831 4.309420 5.333920 4.632311 2.290892 23 O 4.635089 3.873481 4.817349 4.016939 1.408063 16 17 18 19 20 16 C 0.000000 17 C 2.306150 0.000000 18 H 3.247828 2.262551 0.000000 19 H 1.097233 3.065411 3.851883 0.000000 20 H 1.097639 2.952447 3.925006 1.865796 0.000000 21 H 3.240111 1.074279 2.827650 3.840502 3.924042 22 O 1.451247 1.413964 3.297726 2.072446 2.083889 23 O 1.453884 2.289324 2.067039 2.075106 2.082800 21 22 23 21 H 0.000000 22 O 2.064434 0.000000 23 O 3.288192 2.325763 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 -0.589152 -0.673984 1.463543 2 6 0 -0.968046 -1.351196 0.310676 3 6 0 -1.016270 1.361383 0.271444 4 6 0 -0.612820 0.733632 1.441058 5 1 0 -0.119481 -1.199328 2.289591 6 1 0 -0.804580 -2.425794 0.231947 7 1 0 -0.876652 2.434417 0.149172 8 1 0 -0.159558 1.299273 2.250032 9 6 0 -2.072288 -0.798554 -0.558790 10 1 0 -3.039082 -1.169729 -0.155565 11 1 0 -2.012437 -1.204065 -1.586374 12 6 0 -2.091977 0.744010 -0.589318 13 1 0 -3.072204 1.104791 -0.209753 14 1 0 -2.030494 1.106927 -1.632004 15 6 0 0.625721 0.687848 -0.969886 16 6 0 2.405913 0.011759 0.329047 17 6 0 0.623412 -0.710896 -0.943270 18 1 0 0.280362 1.393114 -1.701292 19 1 0 3.450943 0.011712 -0.005370 20 1 0 2.239959 0.028916 1.413932 21 1 0 0.307543 -1.434255 -1.672005 22 8 0 1.756580 -1.160874 -0.227207 23 8 0 1.744510 1.164624 -0.260210 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9536871 1.0798604 0.9932799 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.0620256467 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex2\exo\endo ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999693 -0.023191 -0.000422 0.008662 Ang= -2.84 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.612960597653E-02 A.U. after 16 cycles NFock= 15 Conv=0.40D-08 -V/T= 0.9998 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 0.001103111 -0.000335048 -0.000199629 2 6 -0.000834002 -0.000605012 -0.000771898 3 6 -0.000483615 -0.000156649 -0.000695793 4 6 0.000343688 0.000942883 0.000274882 5 1 0.000016971 0.000026251 0.000042781 6 1 -0.000012518 0.000082515 0.000260024 7 1 0.000083047 -0.000116410 0.000143501 8 1 0.000026766 0.000009396 0.000066612 9 6 0.000243517 0.000429292 0.000136024 10 1 -0.000247043 -0.000042707 0.000081935 11 1 -0.000348019 -0.000031063 0.000057368 12 6 0.000125757 -0.000402996 -0.000018372 13 1 0.000105427 0.000020162 -0.000072471 14 1 -0.000387682 0.000097802 0.000189756 15 6 0.001051797 -0.000582023 -0.000589165 16 6 0.000354629 0.000343034 -0.000044024 17 6 0.000148630 0.000162533 0.001012637 18 1 -0.000427580 -0.000299676 0.000385277 19 1 -0.000172013 0.000010294 0.000025128 20 1 -0.000045806 -0.000049108 -0.000022574 21 1 -0.000316139 -0.000146325 -0.000231952 22 8 0.000717109 -0.000453070 -0.000504311 23 8 -0.001046033 0.001095925 0.000474263 ------------------------------------------------------------------- Cartesian Forces: Max 0.001103111 RMS 0.000435068 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000915422 RMS 0.000185417 Search for a saddle point. Step number 53 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 19 20 26 32 34 35 36 38 39 40 41 43 45 46 47 51 52 53 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.20175 0.00014 0.00183 0.00397 0.00445 Eigenvalues --- 0.00693 0.01087 0.01321 0.01505 0.01548 Eigenvalues --- 0.01915 0.01992 0.02134 0.02218 0.02421 Eigenvalues --- 0.02529 0.02943 0.03106 0.03250 0.03653 Eigenvalues --- 0.03824 0.04093 0.04335 0.04757 0.04983 Eigenvalues --- 0.05603 0.05791 0.06096 0.06301 0.07193 Eigenvalues --- 0.07419 0.07831 0.08353 0.08873 0.09840 Eigenvalues --- 0.10222 0.10637 0.11293 0.13936 0.17151 Eigenvalues --- 0.19247 0.20142 0.21649 0.22589 0.22909 Eigenvalues --- 0.23522 0.23828 0.24691 0.25994 0.26937 Eigenvalues --- 0.27374 0.27679 0.28132 0.28269 0.28611 Eigenvalues --- 0.28856 0.33174 0.36129 0.44376 0.45854 Eigenvalues --- 0.49825 0.55955 0.67477 Eigenvectors required to have negative eigenvalues: R6 R18 R7 A29 R2 1 -0.57952 0.21306 0.20033 -0.18535 -0.16514 D58 D38 A22 R1 D36 1 -0.16373 -0.14994 -0.14489 0.14464 -0.13422 RFO step: Lambda0=5.425954658D-06 Lambda=-9.10613085D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03071274 RMS(Int)= 0.00069214 Iteration 2 RMS(Cart)= 0.00082963 RMS(Int)= 0.00028390 Iteration 3 RMS(Cart)= 0.00000047 RMS(Int)= 0.00028390 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62616 -0.00092 0.00000 -0.00465 -0.00459 2.62157 R2 2.66072 0.00053 0.00000 0.00062 0.00094 2.66166 R3 2.05184 -0.00003 0.00000 0.00094 0.00094 2.05278 R4 2.05944 -0.00005 0.00000 -0.00117 -0.00117 2.05827 R5 2.85388 0.00000 0.00000 -0.00081 -0.00067 2.85322 R6 4.01544 0.00047 0.00000 0.04929 0.04915 4.06459 R7 2.62178 -0.00072 0.00000 0.00314 0.00338 2.62516 R8 2.05785 -0.00010 0.00000 0.00050 0.00050 2.05834 R9 2.85293 -0.00031 0.00000 0.00024 0.00023 2.85315 R10 2.05262 -0.00001 0.00000 -0.00063 -0.00063 2.05200 R11 2.10011 -0.00009 0.00000 -0.00108 -0.00108 2.09903 R12 2.09065 -0.00017 0.00000 -0.00172 -0.00125 2.08940 R13 2.91583 -0.00024 0.00000 0.00041 0.00057 2.91640 R14 5.21116 -0.00009 0.00000 -0.06718 -0.06746 5.14370 R15 2.10013 0.00005 0.00000 0.00111 0.00111 2.10124 R16 2.08957 -0.00009 0.00000 -0.00205 -0.00163 2.08793 R17 5.23338 0.00008 0.00000 0.06853 0.06833 5.30171 R18 2.64373 0.00009 0.00000 0.00154 0.00095 2.64467 R19 2.02794 -0.00043 0.00000 -0.00197 -0.00197 2.02597 R20 2.66085 0.00053 0.00000 0.01224 0.01219 2.67304 R21 2.07347 0.00002 0.00000 -0.00020 -0.00020 2.07327 R22 2.07424 0.00007 0.00000 0.00106 0.00106 2.07529 R23 2.74246 0.00057 0.00000 0.00650 0.00660 2.74906 R24 2.74744 0.00016 0.00000 -0.00211 -0.00203 2.74541 R25 2.03009 -0.00025 0.00000 -0.00386 -0.00386 2.02624 R26 2.67201 -0.00044 0.00000 -0.00657 -0.00658 2.66542 A1 2.05935 -0.00001 0.00000 0.00199 0.00175 2.06109 A2 2.10981 -0.00001 0.00000 -0.00036 -0.00024 2.10957 A3 2.09801 0.00001 0.00000 -0.00227 -0.00214 2.09587 A4 2.09386 0.00005 0.00000 0.00252 0.00254 2.09640 A5 2.09282 -0.00009 0.00000 0.00830 0.00794 2.10076 A6 1.70976 0.00006 0.00000 -0.01435 -0.01423 1.69552 A7 2.01409 0.00008 0.00000 0.00215 0.00197 2.01605 A8 1.71344 -0.00012 0.00000 -0.00057 -0.00047 1.71296 A9 1.66856 -0.00006 0.00000 -0.01515 -0.01527 1.65329 A10 2.09812 0.00003 0.00000 -0.00039 -0.00030 2.09782 A11 2.09766 -0.00006 0.00000 -0.01167 -0.01210 2.08556 A12 2.01561 0.00009 0.00000 0.00381 0.00392 2.01953 A13 2.06088 0.00010 0.00000 -0.00127 -0.00134 2.05954 A14 2.09636 -0.00004 0.00000 0.00088 0.00094 2.09730 A15 2.11016 -0.00006 0.00000 0.00032 0.00035 2.11051 A16 1.88071 -0.00007 0.00000 -0.00125 -0.00100 1.87971 A17 1.94020 -0.00008 0.00000 -0.00264 -0.00243 1.93778 A18 1.96769 0.00009 0.00000 0.00261 0.00179 1.96948 A19 1.83553 0.00009 0.00000 0.00618 0.00596 1.84149 A20 1.90708 -0.00006 0.00000 -0.00072 -0.00054 1.90654 A21 1.92704 0.00003 0.00000 -0.00384 -0.00340 1.92364 A22 1.33825 0.00018 0.00000 0.03353 0.03350 1.37175 A23 1.96975 0.00004 0.00000 -0.00149 -0.00247 1.96728 A24 1.87652 0.00004 0.00000 -0.00024 0.00010 1.87662 A25 1.94314 -0.00011 0.00000 -0.00300 -0.00279 1.94035 A26 1.90609 -0.00004 0.00000 -0.00273 -0.00265 1.90343 A27 1.92417 0.00004 0.00000 0.00736 0.00795 1.93211 A28 1.83854 0.00004 0.00000 -0.00006 -0.00027 1.83827 A29 1.34715 0.00022 0.00000 -0.03550 -0.03554 1.31161 A30 1.72568 -0.00005 0.00000 0.03913 0.03896 1.76464 A31 0.96299 0.00019 0.00000 0.00768 0.00868 0.97167 A32 2.55233 -0.00040 0.00000 -0.03595 -0.03585 2.51648 A33 2.30435 0.00015 0.00000 -0.00380 -0.00452 2.29983 A34 1.90738 0.00043 0.00000 -0.00065 -0.00052 1.90686 A35 1.95701 -0.00051 0.00000 -0.01476 -0.01503 1.94199 A36 2.03224 -0.00007 0.00000 -0.00342 -0.00342 2.02881 A37 1.88524 0.00005 0.00000 0.00216 0.00222 1.88746 A38 1.88576 -0.00014 0.00000 0.00063 0.00067 1.88643 A39 1.90056 -0.00019 0.00000 -0.00583 -0.00591 1.89465 A40 1.89591 -0.00012 0.00000 0.00183 0.00179 1.89769 A41 1.85649 0.00052 0.00000 0.00554 0.00554 1.86204 A42 0.88646 -0.00007 0.00000 0.00746 0.00735 0.89381 A43 1.88993 0.00003 0.00000 -0.01355 -0.01384 1.87609 A44 1.54799 -0.00012 0.00000 -0.02271 -0.02282 1.52517 A45 1.77775 -0.00006 0.00000 0.00719 0.00789 1.78564 A46 1.74766 -0.00001 0.00000 -0.03866 -0.03884 1.70882 A47 0.97682 0.00000 0.00000 0.00403 0.00505 0.98187 A48 2.54492 -0.00012 0.00000 0.02991 0.03015 2.57507 A49 2.29268 0.00006 0.00000 0.01213 0.01179 2.30447 A50 1.90339 0.00010 0.00000 0.00452 0.00448 1.90787 A51 1.94431 -0.00008 0.00000 0.00175 0.00150 1.94581 A52 1.87082 -0.00027 0.00000 -0.00259 -0.00276 1.86806 A53 1.87259 -0.00077 0.00000 -0.00667 -0.00692 1.86568 D1 2.96233 -0.00007 0.00000 -0.02203 -0.02186 2.94047 D2 -0.62357 0.00007 0.00000 0.01155 0.01181 -0.61176 D3 1.14263 0.00002 0.00000 -0.01304 -0.01306 1.12957 D4 0.01175 -0.00003 0.00000 -0.01799 -0.01794 -0.00618 D5 2.70904 0.00011 0.00000 0.01559 0.01574 2.72477 D6 -1.80795 0.00006 0.00000 -0.00900 -0.00913 -1.81708 D7 0.00309 0.00008 0.00000 0.00921 0.00916 0.01224 D8 -2.95031 0.00006 0.00000 0.00953 0.00941 -2.94091 D9 2.95501 0.00004 0.00000 0.00541 0.00548 2.96049 D10 0.00161 0.00002 0.00000 0.00573 0.00572 0.00734 D11 -1.50639 -0.00001 0.00000 -0.05921 -0.05919 -1.56558 D12 2.77409 -0.00002 0.00000 -0.06448 -0.06445 2.70964 D13 0.59948 -0.00007 0.00000 -0.05933 -0.05943 0.54005 D14 1.21033 0.00012 0.00000 -0.02709 -0.02694 1.18339 D15 -0.79237 0.00010 0.00000 -0.03236 -0.03220 -0.82457 D16 -2.96698 0.00005 0.00000 -0.02722 -0.02718 -2.99416 D17 2.98727 -0.00003 0.00000 -0.03496 -0.03480 2.95247 D18 0.98457 -0.00004 0.00000 -0.04024 -0.04006 0.94451 D19 -1.19004 -0.00009 0.00000 -0.03509 -0.03505 -1.22508 D20 -2.53115 0.00009 0.00000 0.00637 0.00657 -2.52458 D21 -0.99079 0.00004 0.00000 -0.03153 -0.03125 -1.02204 D22 2.96207 0.00001 0.00000 -0.03107 -0.03102 2.93105 D23 1.01425 0.00013 0.00000 -0.02836 -0.02799 0.98626 D24 1.62304 0.00005 0.00000 0.00758 0.00763 1.63067 D25 -3.11979 0.00000 0.00000 -0.03032 -0.03019 3.13320 D26 0.83307 -0.00003 0.00000 -0.02986 -0.02996 0.80311 D27 -1.11475 0.00009 0.00000 -0.02715 -0.02693 -1.14167 D28 -0.41394 0.00000 0.00000 0.00866 0.00884 -0.40510 D29 1.12642 -0.00005 0.00000 -0.02924 -0.02898 1.09743 D30 -1.20391 -0.00008 0.00000 -0.02878 -0.02875 -1.23266 D31 3.13146 0.00004 0.00000 -0.02607 -0.02572 3.10574 D32 -2.94583 0.00006 0.00000 -0.00585 -0.00591 -2.95174 D33 0.00602 0.00008 0.00000 -0.00611 -0.00610 -0.00008 D34 0.61154 -0.00013 0.00000 0.01602 0.01580 0.62734 D35 -2.71980 -0.00011 0.00000 0.01576 0.01561 -2.70419 D36 -0.57583 0.00011 0.00000 -0.06345 -0.06320 -0.63904 D37 1.52724 0.00011 0.00000 -0.06793 -0.06795 1.45929 D38 -2.75050 0.00012 0.00000 -0.06973 -0.06968 -2.82018 D39 2.96276 -0.00006 0.00000 -0.04183 -0.04168 2.92108 D40 -1.21735 -0.00006 0.00000 -0.04631 -0.04643 -1.26378 D41 0.78810 -0.00005 0.00000 -0.04811 -0.04816 0.73993 D42 -0.71617 -0.00006 0.00000 0.00697 0.00739 -0.70878 D43 -2.74680 0.00002 0.00000 0.00625 0.00641 -2.74040 D44 1.48119 0.00002 0.00000 0.00555 0.00540 1.48660 D45 -0.01421 0.00002 0.00000 0.07993 0.07995 0.06574 D46 -2.10029 -0.00003 0.00000 0.08305 0.08318 -2.01710 D47 2.17078 -0.00007 0.00000 0.08057 0.08059 2.25137 D48 2.07652 -0.00005 0.00000 0.07955 0.07946 2.15598 D49 -0.00956 -0.00010 0.00000 0.08266 0.08270 0.07313 D50 -2.02168 -0.00014 0.00000 0.08018 0.08010 -1.94158 D51 -2.19601 0.00003 0.00000 0.08443 0.08442 -2.11158 D52 2.00110 -0.00001 0.00000 0.08754 0.08766 2.08876 D53 -0.01102 -0.00006 0.00000 0.08506 0.08506 0.07405 D54 0.59626 0.00003 0.00000 -0.01740 -0.01730 0.57897 D55 -1.24326 -0.00002 0.00000 -0.03042 -0.02994 -1.27321 D56 2.70860 -0.00010 0.00000 -0.07369 -0.07351 2.63509 D57 1.35000 -0.00005 0.00000 -0.05378 -0.05419 1.29582 D58 0.72945 0.00009 0.00000 0.00632 0.00579 0.73524 D59 -1.47061 0.00009 0.00000 0.00495 0.00510 -1.46551 D60 2.75830 0.00010 0.00000 0.00451 0.00437 2.76267 D61 1.24104 -0.00014 0.00000 -0.03315 -0.03386 1.20719 D62 -2.67207 0.00001 0.00000 -0.07467 -0.07441 -2.74648 D63 -1.31794 -0.00031 0.00000 -0.05496 -0.05468 -1.37262 D64 -0.90420 0.00012 0.00000 0.03729 0.03755 -0.86665 D65 0.00133 0.00005 0.00000 0.03478 0.03491 0.03624 D66 0.92849 0.00001 0.00000 -0.00224 -0.00279 0.92569 D67 -2.82520 0.00013 0.00000 0.03340 0.03306 -2.79214 D68 -1.78388 -0.00002 0.00000 -0.01664 -0.01603 -1.79992 D69 -0.87835 -0.00009 0.00000 -0.01915 -0.01868 -0.89703 D70 0.04880 -0.00013 0.00000 -0.05617 -0.05638 -0.00758 D71 2.57830 -0.00001 0.00000 -0.02053 -0.02052 2.55778 D72 1.90749 -0.00004 0.00000 0.03029 0.03094 1.93843 D73 2.81302 -0.00012 0.00000 0.02778 0.02829 2.84131 D74 -2.54301 -0.00015 0.00000 -0.00924 -0.00941 -2.55242 D75 -0.01351 -0.00003 0.00000 0.02640 0.02645 0.01294 D76 2.44238 0.00015 0.00000 0.00614 0.00546 2.44784 D77 -0.08546 0.00007 0.00000 -0.02165 -0.02149 -0.10695 D78 -2.79474 -0.00010 0.00000 0.01250 0.01268 -2.78206 D79 -2.17690 -0.00013 0.00000 0.00180 0.00181 -2.17509 D80 1.88424 0.00005 0.00000 0.00852 0.00853 1.89277 D81 -0.15601 0.00000 0.00000 0.00636 0.00648 -0.14953 D82 2.16873 0.00018 0.00000 0.01451 0.01446 2.18318 D83 -1.89517 -0.00008 0.00000 0.01188 0.01182 -1.88335 D84 0.14819 -0.00007 0.00000 0.00892 0.00875 0.15693 D85 -1.88806 -0.00007 0.00000 -0.01042 -0.01052 -1.89858 D86 -2.46069 0.00002 0.00000 0.00967 0.01036 -2.45032 D87 0.10705 -0.00003 0.00000 -0.02053 -0.02063 0.08642 D88 2.76704 0.00011 0.00000 0.01123 0.01103 2.77807 Item Value Threshold Converged? Maximum Force 0.000915 0.000450 NO RMS Force 0.000185 0.000300 YES Maximum Displacement 0.112437 0.001800 NO RMS Displacement 0.030649 0.001200 NO Predicted change in Energy=-5.063296D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.611386 -1.346272 -1.650572 2 6 0 -2.224255 -1.336464 -1.668129 3 6 0 -3.514035 1.040833 -1.442589 4 6 0 -4.281832 -0.113884 -1.525808 5 1 0 -4.160930 -2.277817 -1.549387 6 1 0 -1.669927 -2.269321 -1.574132 7 1 0 -3.977127 1.988150 -1.169542 8 1 0 -5.348057 -0.090978 -1.321466 9 6 0 -1.477267 -0.199287 -2.322733 10 1 0 -1.322923 -0.466530 -3.389760 11 1 0 -0.463282 -0.092443 -1.895056 12 6 0 -2.235435 1.142331 -2.239110 13 1 0 -2.506095 1.471066 -3.266270 14 1 0 -1.579505 1.937513 -1.841345 15 6 0 -2.582591 0.630056 0.429217 16 6 0 -3.835217 -0.903810 1.605723 17 6 0 -1.936448 -0.607774 0.334992 18 1 0 -2.206528 1.634026 0.426443 19 1 0 -3.845680 -0.999851 2.698586 20 1 0 -4.705197 -1.311851 1.074050 21 1 0 -0.902553 -0.871842 0.229991 22 8 0 -2.637157 -1.559543 1.104795 23 8 0 -3.707234 0.505773 1.278085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387277 0.000000 3 C 2.398126 2.714028 0.000000 4 C 1.408490 2.397620 1.389176 0.000000 5 H 1.086284 2.156607 3.382797 2.167436 0.000000 6 H 2.151076 1.089191 3.791459 3.386782 2.491141 7 H 3.388735 3.791333 1.089228 2.153675 4.286786 8 H 2.167972 3.380762 2.158542 1.085871 2.498697 9 C 2.514327 1.509858 2.541846 2.916842 3.481436 10 H 3.005958 2.129131 3.296149 3.514800 3.836928 11 H 3.397413 2.167974 3.285747 3.836420 4.309054 12 C 2.903923 2.543732 1.509823 2.504919 3.985055 13 H 3.430676 3.242794 2.127641 2.948646 4.443004 14 H 3.866288 3.341353 2.169205 3.407399 4.951566 15 C 3.047919 2.897320 2.130723 2.694992 3.855094 16 C 3.293832 3.674302 3.630014 3.260358 3.456689 17 C 2.700604 2.150887 2.892487 3.034357 3.359798 18 H 3.894842 3.634743 2.356848 3.342657 4.798552 19 H 4.369220 4.670174 4.628575 4.338279 4.447229 20 H 2.936183 3.698003 3.645197 2.893721 2.848111 21 H 3.331573 2.359158 3.643582 3.882893 3.969883 22 O 2.930300 2.812358 3.744334 3.422712 3.143641 23 O 3.466453 3.777995 2.779511 2.928473 3.993596 6 7 8 9 10 6 H 0.000000 7 H 4.859313 0.000000 8 H 4.282250 2.495055 0.000000 9 C 2.209652 3.516252 3.999661 0.000000 10 H 2.582048 4.242596 4.540990 1.110760 0.000000 11 H 2.509538 4.147570 4.918336 1.105662 1.764388 12 C 3.521558 2.211984 3.471533 1.543293 2.178328 13 H 4.189630 2.612963 3.781400 2.176885 2.273637 14 H 4.216282 2.490476 4.311268 2.192739 2.871037 15 C 3.640433 2.518964 3.351504 3.079412 4.168195 16 C 4.082228 4.010694 3.393790 4.635628 5.608715 17 C 2.544903 3.628610 3.827532 2.727858 3.777584 18 H 4.418864 2.409895 3.987484 3.383907 4.444828 19 H 4.959998 4.889565 4.386798 5.609272 6.611860 20 H 4.140348 4.056328 2.764470 4.816167 5.663916 21 H 2.407628 4.426201 4.772764 2.701671 3.666550 22 O 2.935297 4.422019 3.923315 3.865694 4.808629 23 O 4.470673 2.874224 3.131465 4.293688 5.330956 11 12 13 14 15 11 H 0.000000 12 C 2.187136 0.000000 13 H 2.915111 1.111927 0.000000 14 H 2.317231 1.104887 1.762542 0.000000 15 C 3.227339 2.739144 3.790748 2.805544 0.000000 16 C 4.927851 4.639907 5.580584 5.004361 2.303472 17 C 2.721929 3.127021 4.197041 3.367839 1.399500 18 H 3.377714 2.710677 3.708426 2.372366 1.072095 19 H 5.776292 5.618067 6.593893 5.862988 3.066272 20 H 5.319434 4.806221 5.605270 5.369157 2.948265 21 H 2.305699 3.453973 4.503821 3.555443 2.262281 22 O 3.984623 4.317778 5.320524 4.693375 2.292101 23 O 4.577107 3.865496 4.798509 4.038311 1.414512 16 17 18 19 20 16 C 0.000000 17 C 2.303848 0.000000 18 H 3.237892 2.259861 0.000000 19 H 1.097125 3.063571 3.845356 0.000000 20 H 1.098198 2.950915 3.916751 1.864197 0.000000 21 H 3.239472 1.072239 2.831664 3.843481 3.919967 22 O 1.454738 1.410480 3.293097 2.077006 2.083047 23 O 1.452808 2.294579 2.061642 2.074583 2.083583 21 22 23 21 H 0.000000 22 O 2.060841 0.000000 23 O 3.295840 2.332515 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 -0.610911 -0.725211 1.443649 2 6 0 -1.009953 -1.360105 0.276510 3 6 0 -0.969124 1.353489 0.302729 4 6 0 -0.581902 0.682926 1.456078 5 1 0 -0.160132 -1.286342 2.257247 6 1 0 -0.868370 -2.434045 0.162740 7 1 0 -0.795347 2.424516 0.207230 8 1 0 -0.103246 1.211644 2.274895 9 6 0 -2.078239 -0.748789 -0.597976 10 1 0 -3.060451 -1.133541 -0.250107 11 1 0 -1.979567 -1.092967 -1.644061 12 6 0 -2.087758 0.793481 -0.542620 13 1 0 -3.047460 1.134880 -0.096750 14 1 0 -2.070615 1.220996 -1.561302 15 6 0 0.618060 0.694767 -0.956998 16 6 0 2.400996 0.004914 0.328003 17 6 0 0.625503 -0.704714 -0.957209 18 1 0 0.291014 1.407326 -1.688222 19 1 0 3.448009 0.003996 0.000214 20 1 0 2.231877 0.008816 1.413094 21 1 0 0.301862 -1.424313 -1.683247 22 8 0 1.748058 -1.165337 -0.238078 23 8 0 1.748491 1.167147 -0.250013 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9543032 1.0827126 0.9944313 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.1954674693 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex2\exo\endo ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999884 -0.014284 -0.000566 0.005316 Ang= -1.75 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.607634985238E-02 A.U. after 16 cycles NFock= 15 Conv=0.28D-08 -V/T= 0.9998 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 -0.000844468 0.000492378 0.000182780 2 6 0.000486307 0.000079615 0.000471870 3 6 -0.000229057 -0.000399342 0.000147179 4 6 -0.000124691 -0.000422263 -0.000362251 5 1 0.000012861 0.000037518 -0.000038750 6 1 0.000030410 0.000005383 -0.000241735 7 1 -0.000073775 0.000030643 -0.000220406 8 1 0.000030948 -0.000016018 -0.000014847 9 6 -0.000215008 0.000482792 0.000015373 10 1 0.000111351 0.000109081 -0.000110727 11 1 0.000296242 -0.000214087 -0.000239823 12 6 -0.000033786 -0.000251825 -0.000159391 13 1 0.000022825 0.000111790 0.000152290 14 1 0.000353792 -0.000254559 0.000239398 15 6 -0.001113449 -0.000050674 0.000358039 16 6 -0.000500768 -0.000413773 0.000119063 17 6 -0.000415991 0.000248370 0.000286944 18 1 0.000623582 0.000529054 -0.000154863 19 1 0.000222599 0.000022085 -0.000067948 20 1 0.000095168 0.000006608 0.000056930 21 1 0.000477028 0.000141591 -0.000070745 22 8 -0.000797100 0.001064507 0.000339491 23 8 0.001584979 -0.001338876 -0.000687872 ------------------------------------------------------------------- Cartesian Forces: Max 0.001584979 RMS 0.000430882 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000960222 RMS 0.000229715 Search for a saddle point. Step number 54 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 19 27 30 31 32 35 36 39 40 46 47 51 53 54 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.20041 0.00076 0.00185 0.00344 0.00460 Eigenvalues --- 0.00770 0.01076 0.01268 0.01493 0.01548 Eigenvalues --- 0.01916 0.01981 0.02131 0.02209 0.02423 Eigenvalues --- 0.02535 0.02949 0.03084 0.03256 0.03654 Eigenvalues --- 0.03832 0.04087 0.04337 0.04791 0.05027 Eigenvalues --- 0.05619 0.05786 0.06092 0.06304 0.07205 Eigenvalues --- 0.07444 0.07871 0.08365 0.08863 0.09859 Eigenvalues --- 0.10235 0.10646 0.11319 0.13933 0.17225 Eigenvalues --- 0.19308 0.20144 0.21682 0.22588 0.22928 Eigenvalues --- 0.23527 0.23810 0.24704 0.25997 0.26937 Eigenvalues --- 0.27387 0.27679 0.28133 0.28306 0.28615 Eigenvalues --- 0.28868 0.33166 0.36130 0.44310 0.45868 Eigenvalues --- 0.49823 0.55936 0.67459 Eigenvectors required to have negative eigenvalues: R6 R18 R7 A29 D58 1 -0.56430 0.21064 0.20336 -0.18722 -0.17502 R2 D38 A22 R1 D60 1 -0.16132 -0.15394 -0.14936 0.14362 -0.13912 RFO step: Lambda0=4.463143566D-07 Lambda=-1.45667857D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02308248 RMS(Int)= 0.00042298 Iteration 2 RMS(Cart)= 0.00050949 RMS(Int)= 0.00015850 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00015850 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62157 0.00074 0.00000 0.00146 0.00149 2.62306 R2 2.66166 -0.00059 0.00000 -0.00097 -0.00081 2.66085 R3 2.05278 -0.00004 0.00000 -0.00043 -0.00043 2.05235 R4 2.05827 -0.00001 0.00000 0.00009 0.00009 2.05836 R5 2.85322 0.00018 0.00000 0.00040 0.00042 2.85364 R6 4.06459 0.00031 0.00000 -0.00667 -0.00672 4.05787 R7 2.62516 -0.00002 0.00000 -0.00125 -0.00113 2.62403 R8 2.05834 0.00000 0.00000 0.00022 0.00022 2.05857 R9 2.85315 0.00036 0.00000 0.00098 0.00098 2.85414 R10 2.05200 -0.00003 0.00000 0.00022 0.00022 2.05222 R11 2.09903 0.00010 0.00000 0.00091 0.00091 2.09994 R12 2.08940 0.00005 0.00000 -0.00040 -0.00008 2.08931 R13 2.91640 -0.00037 0.00000 -0.00156 -0.00140 2.91500 R14 5.14370 0.00005 0.00000 0.06584 0.06566 5.20936 R15 2.10124 -0.00011 0.00000 -0.00105 -0.00105 2.10019 R16 2.08793 0.00030 0.00000 0.00107 0.00127 2.08920 R17 5.30171 -0.00023 0.00000 -0.08089 -0.08098 5.22072 R18 2.64467 -0.00064 0.00000 0.00059 0.00018 2.64485 R19 2.02597 0.00071 0.00000 0.00203 0.00203 2.02800 R20 2.67304 -0.00092 0.00000 -0.00482 -0.00485 2.66819 R21 2.07327 -0.00007 0.00000 0.00009 0.00009 2.07335 R22 2.07529 -0.00011 0.00000 -0.00054 -0.00054 2.07475 R23 2.74906 -0.00084 0.00000 -0.00317 -0.00309 2.74597 R24 2.74541 -0.00035 0.00000 0.00065 0.00071 2.74612 R25 2.02624 0.00043 0.00000 0.00155 0.00155 2.02779 R26 2.66542 0.00013 0.00000 0.00175 0.00173 2.66715 A1 2.06109 0.00015 0.00000 -0.00025 -0.00041 2.06068 A2 2.10957 -0.00006 0.00000 0.00020 0.00029 2.10985 A3 2.09587 -0.00007 0.00000 0.00066 0.00075 2.09662 A4 2.09640 -0.00001 0.00000 0.00012 0.00018 2.09658 A5 2.10076 -0.00003 0.00000 -0.00501 -0.00508 2.09568 A6 1.69552 0.00027 0.00000 0.00399 0.00410 1.69962 A7 2.01605 -0.00003 0.00000 0.00019 0.00013 2.01619 A8 1.71296 -0.00003 0.00000 0.00064 0.00069 1.71365 A9 1.65329 -0.00007 0.00000 0.00717 0.00700 1.66030 A10 2.09782 -0.00007 0.00000 -0.00158 -0.00150 2.09631 A11 2.08556 0.00021 0.00000 0.00858 0.00837 2.09393 A12 2.01953 -0.00016 0.00000 -0.00365 -0.00354 2.01600 A13 2.05954 -0.00024 0.00000 0.00110 0.00103 2.06057 A14 2.09730 0.00010 0.00000 -0.00053 -0.00048 2.09682 A15 2.11051 0.00013 0.00000 -0.00071 -0.00068 2.10983 A16 1.87971 0.00020 0.00000 -0.00112 -0.00093 1.87878 A17 1.93778 -0.00003 0.00000 0.00091 0.00092 1.93870 A18 1.96948 -0.00019 0.00000 0.00057 0.00005 1.96953 A19 1.84149 -0.00016 0.00000 -0.00238 -0.00252 1.83897 A20 1.90654 -0.00004 0.00000 -0.00049 -0.00041 1.90613 A21 1.92364 0.00022 0.00000 0.00219 0.00258 1.92622 A22 1.37175 0.00008 0.00000 -0.02426 -0.02438 1.34737 A23 1.96728 0.00008 0.00000 0.00222 0.00165 1.96893 A24 1.87662 -0.00023 0.00000 0.00197 0.00219 1.87881 A25 1.94035 0.00030 0.00000 -0.00108 -0.00102 1.93933 A26 1.90343 0.00011 0.00000 0.00208 0.00211 1.90554 A27 1.93211 -0.00028 0.00000 -0.00497 -0.00457 1.92754 A28 1.83827 0.00001 0.00000 -0.00006 -0.00018 1.83809 A29 1.31161 0.00017 0.00000 0.02990 0.02982 1.34143 A30 1.76464 0.00004 0.00000 -0.02534 -0.02576 1.73888 A31 0.97167 -0.00009 0.00000 0.00026 0.00073 0.97240 A32 2.51648 0.00040 0.00000 0.03076 0.03106 2.54754 A33 2.29983 -0.00017 0.00000 -0.00038 -0.00055 2.29928 A34 1.90686 -0.00043 0.00000 -0.00139 -0.00126 1.90560 A35 1.94199 0.00047 0.00000 0.00509 0.00511 1.94710 A36 2.02881 0.00009 0.00000 0.00182 0.00182 2.03064 A37 1.88746 0.00000 0.00000 -0.00124 -0.00121 1.88625 A38 1.88643 0.00019 0.00000 -0.00008 -0.00007 1.88636 A39 1.89465 0.00023 0.00000 0.00257 0.00253 1.89718 A40 1.89769 0.00025 0.00000 -0.00017 -0.00020 1.89750 A41 1.86204 -0.00087 0.00000 -0.00340 -0.00338 1.85866 A42 0.89381 0.00001 0.00000 -0.00983 -0.00981 0.88401 A43 1.87609 0.00001 0.00000 0.00538 0.00524 1.88133 A44 1.52517 -0.00002 0.00000 0.00531 0.00517 1.53034 A45 1.78564 0.00016 0.00000 -0.00658 -0.00627 1.77938 A46 1.70882 0.00002 0.00000 0.02685 0.02655 1.73537 A47 0.98187 -0.00008 0.00000 -0.01108 -0.01065 0.97121 A48 2.57507 0.00018 0.00000 -0.02599 -0.02574 2.54933 A49 2.30447 -0.00004 0.00000 -0.00361 -0.00360 2.30087 A50 1.90787 -0.00016 0.00000 -0.00138 -0.00131 1.90656 A51 1.94581 0.00015 0.00000 0.00199 0.00191 1.94772 A52 1.86806 0.00048 0.00000 0.00190 0.00178 1.86983 A53 1.86568 0.00096 0.00000 0.00427 0.00413 1.86981 D1 2.94047 0.00022 0.00000 0.00978 0.00992 2.95040 D2 -0.61176 0.00001 0.00000 -0.00331 -0.00313 -0.61488 D3 1.12957 0.00009 0.00000 0.00648 0.00648 1.13605 D4 -0.00618 0.00009 0.00000 0.00617 0.00622 0.00004 D5 2.72477 -0.00012 0.00000 -0.00692 -0.00683 2.71795 D6 -1.81708 -0.00004 0.00000 0.00287 0.00277 -1.81431 D7 0.01224 -0.00016 0.00000 -0.01243 -0.01248 -0.00023 D8 -2.94091 -0.00008 0.00000 -0.01155 -0.01165 -2.95256 D9 2.96049 -0.00004 0.00000 -0.00890 -0.00886 2.95163 D10 0.00734 0.00005 0.00000 -0.00802 -0.00803 -0.00070 D11 -1.56558 0.00013 0.00000 0.04326 0.04329 -1.52229 D12 2.70964 0.00022 0.00000 0.04626 0.04634 2.75599 D13 0.54005 0.00010 0.00000 0.04225 0.04218 0.58223 D14 1.18339 -0.00006 0.00000 0.03081 0.03090 1.21429 D15 -0.82457 0.00003 0.00000 0.03381 0.03395 -0.79062 D16 -2.99416 -0.00009 0.00000 0.02979 0.02979 -2.96438 D17 2.95247 -0.00014 0.00000 0.03517 0.03523 2.98771 D18 0.94451 -0.00004 0.00000 0.03817 0.03829 0.98280 D19 -1.22508 -0.00017 0.00000 0.03415 0.03412 -1.19096 D20 -2.52458 0.00001 0.00000 -0.00650 -0.00628 -2.53086 D21 -1.02204 0.00004 0.00000 0.02126 0.02134 -1.00070 D22 2.93105 0.00009 0.00000 0.02179 0.02189 2.95294 D23 0.98626 -0.00006 0.00000 0.01884 0.01907 1.00533 D24 1.63067 -0.00004 0.00000 -0.00776 -0.00765 1.62302 D25 3.13320 -0.00001 0.00000 0.01999 0.01997 -3.13001 D26 0.80311 0.00004 0.00000 0.02053 0.02052 0.82363 D27 -1.14167 -0.00011 0.00000 0.01758 0.01770 -1.12398 D28 -0.40510 0.00001 0.00000 -0.00951 -0.00933 -0.41443 D29 1.09743 0.00004 0.00000 0.01825 0.01829 1.11572 D30 -1.23266 0.00009 0.00000 0.01878 0.01884 -1.21382 D31 3.10574 -0.00006 0.00000 0.01583 0.01601 3.12176 D32 -2.95174 0.00001 0.00000 -0.00139 -0.00146 -2.95320 D33 -0.00008 -0.00007 0.00000 -0.00225 -0.00227 -0.00235 D34 0.62734 0.00012 0.00000 -0.00916 -0.00932 0.61801 D35 -2.70419 0.00003 0.00000 -0.01003 -0.01013 -2.71432 D36 -0.63904 -0.00001 0.00000 0.04796 0.04811 -0.59093 D37 1.45929 0.00003 0.00000 0.05322 0.05321 1.51251 D38 -2.82018 0.00006 0.00000 0.05371 0.05371 -2.76647 D39 2.92108 0.00007 0.00000 0.04020 0.04028 2.96135 D40 -1.26378 0.00011 0.00000 0.04545 0.04538 -1.21840 D41 0.73993 0.00015 0.00000 0.04594 0.04588 0.78581 D42 -0.70878 -0.00002 0.00000 -0.01498 -0.01469 -0.72347 D43 -2.74040 -0.00015 0.00000 -0.01277 -0.01263 -2.75303 D44 1.48660 -0.00012 0.00000 -0.01196 -0.01204 1.47456 D45 0.06574 -0.00026 0.00000 -0.06024 -0.06023 0.00550 D46 -2.01710 -0.00011 0.00000 -0.06551 -0.06546 -2.08256 D47 2.25137 -0.00002 0.00000 -0.06386 -0.06389 2.18747 D48 2.15598 -0.00016 0.00000 -0.06162 -0.06165 2.09432 D49 0.07313 -0.00001 0.00000 -0.06689 -0.06688 0.00626 D50 -1.94158 0.00008 0.00000 -0.06524 -0.06531 -2.00689 D51 -2.11158 -0.00025 0.00000 -0.06353 -0.06347 -2.17506 D52 2.08876 -0.00009 0.00000 -0.06880 -0.06870 2.02006 D53 0.07405 -0.00001 0.00000 -0.06715 -0.06713 0.00691 D54 0.57897 0.00001 0.00000 0.01752 0.01752 0.59649 D55 -1.27321 0.00002 0.00000 0.03112 0.03133 -1.24188 D56 2.63509 0.00006 0.00000 0.05233 0.05245 2.68754 D57 1.29582 0.00007 0.00000 0.04023 0.03992 1.33574 D58 0.73524 0.00018 0.00000 -0.01176 -0.01210 0.72315 D59 -1.46551 0.00007 0.00000 -0.01010 -0.01005 -1.47556 D60 2.76267 0.00007 0.00000 -0.01001 -0.01012 2.75255 D61 1.20719 0.00006 0.00000 0.03270 0.03246 1.23965 D62 -2.74648 -0.00014 0.00000 0.05125 0.05134 -2.69514 D63 -1.37262 0.00026 0.00000 0.03174 0.03182 -1.34080 D64 -0.86665 0.00002 0.00000 -0.03207 -0.03181 -0.89846 D65 0.03624 0.00004 0.00000 -0.03495 -0.03485 0.00139 D66 0.92569 -0.00003 0.00000 -0.02093 -0.02104 0.90465 D67 -2.79214 -0.00009 0.00000 -0.02645 -0.02650 -2.81864 D68 -1.79992 0.00004 0.00000 -0.00811 -0.00780 -1.80772 D69 -0.89703 0.00007 0.00000 -0.01099 -0.01084 -0.90787 D70 -0.00758 0.00000 0.00000 0.00303 0.00297 -0.00461 D71 2.55778 -0.00007 0.00000 -0.00249 -0.00249 2.55528 D72 1.93843 0.00015 0.00000 -0.01645 -0.01614 1.92228 D73 2.84131 0.00018 0.00000 -0.01933 -0.01919 2.82213 D74 -2.55242 0.00011 0.00000 -0.00532 -0.00537 -2.55779 D75 0.01294 0.00004 0.00000 -0.01084 -0.01084 0.00210 D76 2.44784 -0.00021 0.00000 0.00599 0.00586 2.45370 D77 -0.10695 -0.00010 0.00000 0.00797 0.00803 -0.09893 D78 -2.78206 0.00015 0.00000 0.00295 0.00308 -2.77899 D79 -2.17509 0.00023 0.00000 -0.00132 -0.00131 -2.17640 D80 1.89277 -0.00003 0.00000 -0.00446 -0.00445 1.88832 D81 -0.14953 0.00001 0.00000 -0.00377 -0.00371 -0.15324 D82 2.18318 -0.00027 0.00000 -0.00558 -0.00560 2.17758 D83 -1.88335 0.00013 0.00000 -0.00347 -0.00350 -1.88686 D84 0.15693 0.00007 0.00000 -0.00236 -0.00244 0.15449 D85 -1.89858 0.00001 0.00000 0.00682 0.00677 -1.89181 D86 -2.45032 -0.00006 0.00000 -0.00348 -0.00308 -2.45340 D87 0.08642 0.00003 0.00000 0.00921 0.00918 0.09560 D88 2.77807 -0.00007 0.00000 0.00316 0.00318 2.78125 Item Value Threshold Converged? Maximum Force 0.000960 0.000450 NO RMS Force 0.000230 0.000300 YES Maximum Displacement 0.102289 0.001800 NO RMS Displacement 0.023115 0.001200 NO Predicted change in Energy=-8.003635D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.616189 -1.345275 -1.641684 2 6 0 -2.228230 -1.337007 -1.656765 3 6 0 -3.517086 1.043668 -1.458672 4 6 0 -4.285006 -0.110448 -1.539081 5 1 0 -4.166977 -2.274531 -1.529269 6 1 0 -1.674848 -2.269693 -1.555234 7 1 0 -3.984087 1.994103 -1.203214 8 1 0 -5.353688 -0.083388 -1.347884 9 6 0 -1.485529 -0.210378 -2.334593 10 1 0 -1.371200 -0.479283 -3.406730 11 1 0 -0.455264 -0.121239 -1.943445 12 6 0 -2.219836 1.141823 -2.225904 13 1 0 -2.459176 1.510414 -3.246692 14 1 0 -1.554670 1.908221 -1.787216 15 6 0 -2.599805 0.638514 0.432691 16 6 0 -3.826885 -0.918241 1.609526 17 6 0 -1.935157 -0.589295 0.334733 18 1 0 -2.238299 1.648955 0.428478 19 1 0 -3.833710 -1.010738 2.702771 20 1 0 -4.689768 -1.342114 1.079267 21 1 0 -0.895936 -0.833911 0.226843 22 8 0 -2.617216 -1.550557 1.111140 23 8 0 -3.722098 0.492479 1.276916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388065 0.000000 3 C 2.397992 2.714407 0.000000 4 C 1.408063 2.397628 1.388578 0.000000 5 H 1.086058 2.157301 3.381980 2.167321 0.000000 6 H 2.151935 1.089239 3.792298 3.387554 2.492269 7 H 3.388075 3.792761 1.089347 2.152323 4.284974 8 H 2.167390 3.381635 2.157692 1.085988 2.498458 9 C 2.511538 1.510082 2.543048 2.912025 3.478424 10 H 2.984175 2.128982 3.274009 3.480576 3.816299 11 H 3.403053 2.168798 3.311612 3.851045 4.311035 12 C 2.911489 2.543341 1.510344 2.510943 3.993511 13 H 3.474146 3.269405 2.129328 2.979393 4.493544 14 H 3.854384 3.316957 2.169440 3.404604 4.938228 15 C 3.044911 2.899410 2.140749 2.699764 3.845926 16 C 3.285897 3.660564 3.654984 3.282702 3.436164 17 C 2.702517 2.147331 2.895751 3.043396 3.360884 18 H 3.892244 3.642020 2.358602 3.340029 4.790231 19 H 4.362742 4.657207 4.651714 4.359759 4.429267 20 H 2.925090 3.680362 3.675360 2.921742 2.819073 21 H 3.339560 2.361375 3.638227 3.889432 3.982339 22 O 2.935665 2.803251 3.760812 3.446608 3.146055 23 O 3.450621 3.766318 2.798086 2.934319 3.965973 6 7 8 9 10 6 H 0.000000 7 H 4.861734 0.000000 8 H 4.284482 2.492530 0.000000 9 C 2.209982 3.518885 3.994042 0.000000 10 H 2.593416 4.219040 4.500643 1.111242 0.000000 11 H 2.500789 4.180336 4.934641 1.105617 1.763048 12 C 3.519268 2.210172 3.477512 1.542552 2.177732 13 H 4.214903 2.595209 3.811020 2.177393 2.273367 14 H 4.186074 2.500101 4.311851 2.189261 2.890789 15 C 3.642122 2.535753 3.357895 3.101627 4.183311 16 C 4.058743 4.051909 3.431382 4.641023 5.602312 17 C 2.542336 3.638316 3.843630 2.733322 3.785327 18 H 4.428136 2.414399 3.982728 3.414431 4.471026 19 H 4.937232 4.930355 4.424716 5.615119 6.608510 20 H 4.109834 4.103418 2.813581 4.816888 5.646373 21 H 2.417431 4.424862 4.786920 2.701364 3.681642 22 O 2.918007 4.448504 3.960766 3.866507 4.807425 23 O 4.454425 2.911109 3.143769 4.305723 5.329877 11 12 13 14 15 11 H 0.000000 12 C 2.188338 0.000000 13 H 2.894203 1.111373 0.000000 14 H 2.313397 1.105559 1.762513 0.000000 15 C 3.289727 2.732366 3.783892 2.762688 0.000000 16 C 4.962525 4.640797 5.599272 4.968874 2.305245 17 C 2.756676 3.103978 4.184493 3.299246 1.399596 18 H 3.455260 2.702456 3.684407 2.333210 1.073170 19 H 5.813126 5.615153 6.606183 5.820165 3.065260 20 H 5.344001 4.816083 5.641486 5.348853 2.951083 21 H 2.326423 3.416460 4.472697 3.465494 2.261322 22 O 4.005931 4.306122 5.327778 4.636013 2.291861 23 O 4.628130 3.866289 4.805642 4.011356 1.411943 16 17 18 19 20 16 C 0.000000 17 C 2.304764 0.000000 18 H 3.241755 2.260629 0.000000 19 H 1.097172 3.064265 3.845999 0.000000 20 H 1.097911 2.951092 3.921698 1.865050 0.000000 21 H 3.241819 1.073060 2.829702 3.846038 3.921486 22 O 1.453104 1.411395 3.293399 2.074741 2.083251 23 O 1.453183 2.291528 2.063720 2.074892 2.083550 21 22 23 21 H 0.000000 22 O 2.063581 0.000000 23 O 3.293806 2.328571 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 -0.601859 -0.707822 1.450939 2 6 0 -0.995194 -1.357971 0.289337 3 6 0 -0.988596 1.356425 0.293493 4 6 0 -0.598491 0.700235 1.453399 5 1 0 -0.140246 -1.255472 2.267342 6 1 0 -0.843224 -2.431546 0.185498 7 1 0 -0.833752 2.430170 0.194641 8 1 0 -0.134924 1.242976 2.271878 9 6 0 -2.082261 -0.768004 -0.577019 10 1 0 -3.057392 -1.134599 -0.190256 11 1 0 -2.015973 -1.149047 -1.612780 12 6 0 -2.081485 0.774538 -0.571458 13 1 0 -3.054115 1.138720 -0.175842 14 1 0 -2.021994 1.164327 -1.604311 15 6 0 0.622949 0.701559 -0.954258 16 6 0 2.404564 -0.001566 0.328558 17 6 0 0.623504 -0.698032 -0.957792 18 1 0 0.296059 1.417724 -1.683604 19 1 0 3.450581 -0.001702 -0.002555 20 1 0 2.236939 -0.003561 1.413596 21 1 0 0.294316 -1.411974 -1.688121 22 8 0 1.749615 -1.164420 -0.246181 23 8 0 1.751002 1.164147 -0.242153 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9530636 1.0806522 0.9935120 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.0840524960 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex2\exo\endo ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.004075 0.000510 -0.001433 Ang= 0.50 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.615358649083E-02 A.U. after 16 cycles NFock= 15 Conv=0.40D-08 -V/T= 0.9998 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 0.000487206 -0.000173727 -0.000015270 2 6 -0.000380679 -0.000061137 -0.000336547 3 6 -0.000370887 -0.000356759 -0.000492292 4 6 0.000115218 0.000647995 -0.000027891 5 1 0.000002587 -0.000000604 0.000004811 6 1 0.000013197 0.000086450 0.000056802 7 1 0.000065084 -0.000062248 0.000050686 8 1 0.000007092 0.000005820 0.000038847 9 6 -0.000048143 -0.000030317 0.000141690 10 1 0.000003872 -0.000005094 -0.000006503 11 1 0.000088306 -0.000056331 -0.000017214 12 6 -0.000180715 -0.000067142 0.000065724 13 1 -0.000056158 0.000006882 0.000043084 14 1 0.000021774 -0.000011024 0.000070268 15 6 0.000392822 -0.000809615 0.000468829 16 6 0.000016018 0.000121385 -0.000072387 17 6 -0.000346140 0.000658328 0.000501915 18 1 -0.000021707 0.000019361 -0.000051166 19 1 0.000019233 0.000034865 -0.000028363 20 1 0.000011195 0.000013962 0.000013222 21 1 -0.000051264 -0.000020934 -0.000077555 22 8 0.000098458 0.000133176 -0.000173466 23 8 0.000113631 -0.000073293 -0.000157223 ------------------------------------------------------------------- Cartesian Forces: Max 0.000809615 RMS 0.000226877 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000647817 RMS 0.000103156 Search for a saddle point. Step number 55 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 19 20 26 27 31 32 34 35 36 38 39 40 46 47 51 52 53 54 55 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.19888 0.00077 0.00176 0.00346 0.00492 Eigenvalues --- 0.00781 0.01078 0.01201 0.01442 0.01516 Eigenvalues --- 0.01916 0.01969 0.02136 0.02211 0.02431 Eigenvalues --- 0.02517 0.02941 0.03066 0.03284 0.03644 Eigenvalues --- 0.03827 0.04057 0.04335 0.04796 0.05026 Eigenvalues --- 0.05638 0.05798 0.06077 0.06302 0.07174 Eigenvalues --- 0.07431 0.07828 0.08373 0.08868 0.09859 Eigenvalues --- 0.10241 0.10637 0.11345 0.13933 0.17310 Eigenvalues --- 0.19291 0.20148 0.21718 0.22597 0.22937 Eigenvalues --- 0.23591 0.23870 0.24763 0.26077 0.26940 Eigenvalues --- 0.27450 0.27683 0.28137 0.28346 0.28620 Eigenvalues --- 0.28877 0.33190 0.36208 0.44440 0.45941 Eigenvalues --- 0.49840 0.55970 0.67508 Eigenvectors required to have negative eigenvalues: R6 R18 R7 A29 D58 1 -0.57375 0.21390 0.20127 -0.18952 -0.17085 R2 D38 A22 R1 D36 1 -0.16529 -0.15123 -0.14604 0.14449 -0.13793 RFO step: Lambda0=5.057762613D-06 Lambda=-6.33234911D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00263901 RMS(Int)= 0.00000599 Iteration 2 RMS(Cart)= 0.00000651 RMS(Int)= 0.00000266 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000266 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62306 -0.00031 0.00000 0.00062 0.00062 2.62368 R2 2.66085 0.00026 0.00000 -0.00010 -0.00010 2.66075 R3 2.05235 0.00000 0.00000 -0.00011 -0.00011 2.05224 R4 2.05836 -0.00006 0.00000 0.00002 0.00002 2.05838 R5 2.85364 -0.00011 0.00000 -0.00025 -0.00025 2.85339 R6 4.05787 0.00036 0.00000 -0.01206 -0.01206 4.04581 R7 2.62403 -0.00055 0.00000 -0.00060 -0.00060 2.62344 R8 2.05857 -0.00007 0.00000 -0.00026 -0.00026 2.05831 R9 2.85414 -0.00017 0.00000 -0.00079 -0.00079 2.85334 R10 2.05222 0.00000 0.00000 0.00008 0.00008 2.05230 R11 2.09994 0.00001 0.00000 0.00012 0.00012 2.10006 R12 2.08931 0.00005 0.00000 0.00023 0.00023 2.08955 R13 2.91500 -0.00006 0.00000 0.00013 0.00013 2.91513 R14 5.20936 -0.00002 0.00000 0.00728 0.00728 5.21664 R15 2.10019 -0.00003 0.00000 -0.00015 -0.00015 2.10004 R16 2.08920 0.00012 0.00000 0.00025 0.00025 2.08945 R17 5.22072 0.00004 0.00000 -0.00922 -0.00922 5.21151 R18 2.64485 -0.00065 0.00000 -0.00052 -0.00052 2.64433 R19 2.02800 0.00001 0.00000 -0.00005 -0.00005 2.02794 R20 2.66819 -0.00024 0.00000 -0.00098 -0.00098 2.66721 R21 2.07335 -0.00003 0.00000 -0.00004 -0.00004 2.07332 R22 2.07475 -0.00002 0.00000 -0.00010 -0.00010 2.07465 R23 2.74597 -0.00008 0.00000 0.00010 0.00010 2.74607 R24 2.74612 -0.00025 0.00000 -0.00021 -0.00021 2.74591 R25 2.02779 -0.00004 0.00000 0.00033 0.00033 2.02812 R26 2.66715 -0.00022 0.00000 -0.00001 -0.00001 2.66714 A1 2.06068 0.00005 0.00000 -0.00056 -0.00056 2.06012 A2 2.10985 -0.00003 0.00000 0.00013 0.00013 2.10998 A3 2.09662 -0.00002 0.00000 0.00035 0.00035 2.09697 A4 2.09658 0.00002 0.00000 -0.00004 -0.00004 2.09654 A5 2.09568 -0.00003 0.00000 -0.00146 -0.00147 2.09420 A6 1.69962 0.00013 0.00000 0.00284 0.00284 1.70246 A7 2.01619 0.00000 0.00000 -0.00017 -0.00017 2.01602 A8 1.71365 -0.00009 0.00000 -0.00186 -0.00186 1.71179 A9 1.66030 -0.00003 0.00000 0.00304 0.00304 1.66334 A10 2.09631 0.00000 0.00000 0.00037 0.00037 2.09669 A11 2.09393 0.00007 0.00000 0.00082 0.00081 2.09475 A12 2.01600 -0.00004 0.00000 0.00015 0.00015 2.01615 A13 2.06057 -0.00007 0.00000 -0.00018 -0.00018 2.06039 A14 2.09682 0.00004 0.00000 0.00005 0.00005 2.09687 A15 2.10983 0.00002 0.00000 0.00005 0.00005 2.10988 A16 1.87878 0.00003 0.00000 -0.00009 -0.00009 1.87869 A17 1.93870 -0.00001 0.00000 0.00050 0.00050 1.93920 A18 1.96953 -0.00007 0.00000 -0.00074 -0.00075 1.96878 A19 1.83897 -0.00005 0.00000 -0.00062 -0.00062 1.83835 A20 1.90613 0.00001 0.00000 -0.00020 -0.00020 1.90592 A21 1.92622 0.00009 0.00000 0.00112 0.00112 1.92734 A22 1.34737 0.00008 0.00000 -0.00495 -0.00495 1.34243 A23 1.96893 0.00006 0.00000 0.00018 0.00017 1.96910 A24 1.87881 -0.00015 0.00000 -0.00005 -0.00005 1.87876 A25 1.93933 0.00012 0.00000 -0.00068 -0.00068 1.93865 A26 1.90554 0.00008 0.00000 0.00043 0.00043 1.90597 A27 1.92754 -0.00016 0.00000 -0.00028 -0.00027 1.92727 A28 1.83809 0.00005 0.00000 0.00045 0.00045 1.83854 A29 1.34143 0.00015 0.00000 0.00340 0.00340 1.34483 A30 1.73888 0.00003 0.00000 -0.00198 -0.00198 1.73690 A31 0.97240 0.00001 0.00000 -0.00073 -0.00072 0.97168 A32 2.54754 -0.00020 0.00000 0.00076 0.00076 2.54830 A33 2.29928 -0.00001 0.00000 0.00065 0.00064 2.29992 A34 1.90560 0.00014 0.00000 0.00087 0.00087 1.90647 A35 1.94710 -0.00009 0.00000 0.00023 0.00023 1.94733 A36 2.03064 0.00001 0.00000 0.00015 0.00015 2.03079 A37 1.88625 0.00003 0.00000 -0.00017 -0.00017 1.88608 A38 1.88636 -0.00001 0.00000 -0.00029 -0.00029 1.88608 A39 1.89718 0.00003 0.00000 0.00024 0.00024 1.89741 A40 1.89750 0.00002 0.00000 -0.00023 -0.00023 1.89726 A41 1.85866 -0.00009 0.00000 0.00032 0.00031 1.85897 A42 0.88401 -0.00003 0.00000 -0.00046 -0.00047 0.88354 A43 1.88133 0.00006 0.00000 0.00157 0.00157 1.88290 A44 1.53034 -0.00007 0.00000 0.00315 0.00315 1.53348 A45 1.77938 -0.00002 0.00000 -0.00039 -0.00038 1.77899 A46 1.73537 0.00007 0.00000 0.00252 0.00252 1.73789 A47 0.97121 -0.00006 0.00000 0.00117 0.00118 0.97240 A48 2.54933 -0.00008 0.00000 -0.00167 -0.00168 2.54766 A49 2.30087 0.00001 0.00000 -0.00168 -0.00169 2.29918 A50 1.90656 0.00002 0.00000 -0.00037 -0.00037 1.90619 A51 1.94772 -0.00001 0.00000 -0.00050 -0.00050 1.94722 A52 1.86983 -0.00002 0.00000 -0.00016 -0.00016 1.86967 A53 1.86981 -0.00005 0.00000 -0.00026 -0.00027 1.86954 D1 2.95040 0.00004 0.00000 0.00030 0.00030 2.95070 D2 -0.61488 0.00002 0.00000 -0.00424 -0.00423 -0.61912 D3 1.13605 0.00006 0.00000 0.00074 0.00074 1.13679 D4 0.00004 0.00001 0.00000 0.00072 0.00072 0.00076 D5 2.71795 -0.00001 0.00000 -0.00382 -0.00381 2.71413 D6 -1.81431 0.00003 0.00000 0.00116 0.00116 -1.81315 D7 -0.00023 -0.00004 0.00000 0.00051 0.00051 0.00027 D8 -2.95256 0.00001 0.00000 0.00101 0.00101 -2.95155 D9 2.95163 -0.00001 0.00000 0.00007 0.00007 2.95169 D10 -0.00070 0.00004 0.00000 0.00057 0.00057 -0.00013 D11 -1.52229 0.00004 0.00000 0.00878 0.00878 -1.51351 D12 2.75599 0.00008 0.00000 0.00931 0.00931 2.76530 D13 0.58223 0.00002 0.00000 0.00801 0.00800 0.59024 D14 1.21429 0.00002 0.00000 0.00449 0.00449 1.21878 D15 -0.79062 0.00007 0.00000 0.00502 0.00502 -0.78560 D16 -2.96438 0.00001 0.00000 0.00372 0.00372 -2.96066 D17 2.98771 -0.00010 0.00000 0.00391 0.00391 2.99161 D18 0.98280 -0.00005 0.00000 0.00443 0.00444 0.98723 D19 -1.19096 -0.00011 0.00000 0.00313 0.00313 -1.18783 D20 -2.53086 0.00000 0.00000 -0.00046 -0.00047 -2.53132 D21 -1.00070 0.00003 0.00000 0.00145 0.00145 -0.99926 D22 2.95294 0.00003 0.00000 0.00160 0.00160 2.95454 D23 1.00533 0.00006 0.00000 0.00146 0.00146 1.00680 D24 1.62302 -0.00003 0.00000 -0.00068 -0.00068 1.62234 D25 -3.13001 -0.00001 0.00000 0.00123 0.00123 -3.12878 D26 0.82363 0.00000 0.00000 0.00139 0.00138 0.82501 D27 -1.12398 0.00003 0.00000 0.00124 0.00125 -1.12273 D28 -0.41443 -0.00001 0.00000 -0.00082 -0.00081 -0.41525 D29 1.11572 0.00002 0.00000 0.00109 0.00110 1.11682 D30 -1.21382 0.00002 0.00000 0.00125 0.00125 -1.21257 D31 3.12176 0.00005 0.00000 0.00111 0.00111 3.12287 D32 -2.95320 0.00008 0.00000 0.00303 0.00303 -2.95017 D33 -0.00235 0.00003 0.00000 0.00252 0.00252 0.00017 D34 0.61801 0.00000 0.00000 -0.00056 -0.00056 0.61746 D35 -2.71432 -0.00005 0.00000 -0.00107 -0.00107 -2.71539 D36 -0.59093 0.00003 0.00000 0.00446 0.00446 -0.58647 D37 1.51251 0.00007 0.00000 0.00506 0.00506 1.51757 D38 -2.76647 0.00010 0.00000 0.00522 0.00522 -2.76125 D39 2.96135 -0.00005 0.00000 0.00098 0.00098 2.96234 D40 -1.21840 -0.00001 0.00000 0.00159 0.00159 -1.21681 D41 0.78581 0.00002 0.00000 0.00174 0.00174 0.78755 D42 -0.72347 -0.00004 0.00000 0.00050 0.00050 -0.72297 D43 -2.75303 -0.00004 0.00000 0.00071 0.00071 -2.75232 D44 1.47456 -0.00007 0.00000 0.00073 0.00073 1.47529 D45 0.00550 -0.00009 0.00000 -0.00775 -0.00775 -0.00224 D46 -2.08256 0.00000 0.00000 -0.00809 -0.00809 -2.09065 D47 2.18747 -0.00002 0.00000 -0.00873 -0.00873 2.17875 D48 2.09432 -0.00009 0.00000 -0.00848 -0.00848 2.08584 D49 0.00626 0.00000 0.00000 -0.00882 -0.00882 -0.00257 D50 -2.00689 -0.00001 0.00000 -0.00946 -0.00946 -2.01635 D51 -2.17506 -0.00010 0.00000 -0.00871 -0.00872 -2.18377 D52 2.02006 0.00000 0.00000 -0.00905 -0.00905 2.01101 D53 0.00691 -0.00002 0.00000 -0.00969 -0.00969 -0.00278 D54 0.59649 -0.00004 0.00000 0.00170 0.00171 0.59819 D55 -1.24188 -0.00006 0.00000 0.00168 0.00168 -1.24020 D56 2.68754 -0.00005 0.00000 0.00639 0.00639 2.69393 D57 1.33574 -0.00001 0.00000 0.00373 0.00373 1.33947 D58 0.72315 0.00019 0.00000 0.00014 0.00014 0.72328 D59 -1.47556 0.00014 0.00000 0.00062 0.00062 -1.47494 D60 2.75255 0.00010 0.00000 0.00000 0.00000 2.75255 D61 1.23965 0.00000 0.00000 0.00107 0.00106 1.24071 D62 -2.69514 -0.00004 0.00000 0.00377 0.00377 -2.69137 D63 -1.34080 -0.00001 0.00000 0.00226 0.00226 -1.33854 D64 -0.89846 0.00010 0.00000 -0.00204 -0.00203 -0.90049 D65 0.00139 0.00008 0.00000 -0.00189 -0.00189 -0.00050 D66 0.90465 0.00006 0.00000 0.00317 0.00316 0.90781 D67 -2.81864 0.00009 0.00000 -0.00218 -0.00218 -2.82082 D68 -1.80772 0.00004 0.00000 0.00128 0.00129 -1.80643 D69 -0.90787 0.00002 0.00000 0.00143 0.00143 -0.90644 D70 -0.00461 0.00001 0.00000 0.00648 0.00648 0.00187 D71 2.55528 0.00004 0.00000 0.00114 0.00114 2.55642 D72 1.92228 -0.00001 0.00000 -0.00240 -0.00239 1.91989 D73 2.82213 -0.00003 0.00000 -0.00225 -0.00225 2.81988 D74 -2.55779 -0.00005 0.00000 0.00281 0.00280 -2.55499 D75 0.00210 -0.00002 0.00000 -0.00254 -0.00254 -0.00044 D76 2.45370 -0.00001 0.00000 0.00166 0.00166 2.45535 D77 -0.09893 0.00001 0.00000 0.00336 0.00336 -0.09557 D78 -2.77899 -0.00005 0.00000 0.00037 0.00037 -2.77861 D79 -2.17640 0.00004 0.00000 0.00161 0.00161 -2.17480 D80 1.88832 -0.00001 0.00000 0.00137 0.00137 1.88969 D81 -0.15324 -0.00001 0.00000 0.00136 0.00136 -0.15188 D82 2.17758 -0.00003 0.00000 -0.00306 -0.00306 2.17452 D83 -1.88686 -0.00001 0.00000 -0.00321 -0.00321 -1.89007 D84 0.15449 -0.00001 0.00000 -0.00289 -0.00289 0.15160 D85 -1.89181 -0.00004 0.00000 -0.00078 -0.00078 -1.89259 D86 -2.45340 -0.00004 0.00000 -0.00188 -0.00188 -2.45528 D87 0.09560 0.00002 0.00000 0.00067 0.00067 0.09627 D88 2.78125 0.00005 0.00000 -0.00396 -0.00397 2.77728 Item Value Threshold Converged? Maximum Force 0.000648 0.000450 NO RMS Force 0.000103 0.000300 YES Maximum Displacement 0.012512 0.001800 NO RMS Displacement 0.002640 0.001200 NO Predicted change in Energy=-6.432624D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.616426 -1.344600 -1.640845 2 6 0 -2.228113 -1.335431 -1.652397 3 6 0 -3.517963 1.044170 -1.461127 4 6 0 -4.285595 -0.109766 -1.541418 5 1 0 -4.166976 -2.273919 -1.528343 6 1 0 -1.674412 -2.267690 -1.548613 7 1 0 -3.984551 1.994552 -1.205295 8 1 0 -5.354633 -0.082516 -1.351994 9 6 0 -1.486451 -0.211137 -2.334925 10 1 0 -1.377770 -0.481558 -3.407331 11 1 0 -0.453792 -0.123531 -1.949431 12 6 0 -2.218965 1.141983 -2.224611 13 1 0 -2.455052 1.514080 -3.244798 14 1 0 -1.553739 1.905856 -1.781304 15 6 0 -2.600469 0.638047 0.432863 16 6 0 -3.825742 -0.919476 1.609136 17 6 0 -1.935437 -0.589071 0.332786 18 1 0 -2.240255 1.648917 0.428224 19 1 0 -3.830569 -1.010964 2.702457 20 1 0 -4.689126 -1.344427 1.080669 21 1 0 -0.895253 -0.831419 0.227370 22 8 0 -2.616168 -1.551066 1.109439 23 8 0 -3.723203 0.491045 1.275468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388392 0.000000 3 C 2.397545 2.713448 0.000000 4 C 1.408009 2.397458 1.388263 0.000000 5 H 1.085999 2.157623 3.381634 2.167440 0.000000 6 H 2.152213 1.089249 3.791406 3.387472 2.492655 7 H 3.387501 3.791275 1.089211 2.152153 4.284564 8 H 2.167407 3.381592 2.157473 1.086032 2.498774 9 C 2.510634 1.509948 2.542904 2.911209 3.477191 10 H 2.979412 2.128843 3.270471 3.474954 3.810882 11 H 3.404187 2.169135 3.315284 3.853489 4.311521 12 C 2.911491 2.542655 1.509924 2.510894 3.993485 13 H 3.477572 3.272148 2.128868 2.981488 4.497314 14 H 3.852255 3.313207 2.168683 3.403426 4.935941 15 C 3.043571 2.895095 2.143345 2.701233 3.844453 16 C 3.284345 3.655549 3.657479 3.285283 3.434346 17 C 2.700328 2.140950 2.896548 3.043948 3.358911 18 H 3.890506 3.638058 2.359640 3.340040 4.788428 19 H 4.361358 4.651656 4.653679 4.362302 4.428080 20 H 2.925290 3.677814 3.679367 2.926186 2.818428 21 H 3.340415 2.358829 3.639707 3.891506 3.983404 22 O 2.933805 2.797289 3.762485 3.448387 3.144109 23 O 3.447590 3.760812 2.799468 2.934639 3.962741 6 7 8 9 10 6 H 0.000000 7 H 4.860177 0.000000 8 H 4.284585 2.492560 0.000000 9 C 2.209757 3.518755 3.993185 0.000000 10 H 2.594821 4.216088 4.494339 1.111303 0.000000 11 H 2.499597 4.184050 4.937292 1.105741 1.762780 12 C 3.518435 2.209791 3.477538 1.542621 2.177687 13 H 4.217609 2.594185 3.813056 2.177712 2.273659 14 H 4.181769 2.499700 4.311000 2.189220 2.893903 15 C 3.636914 2.537588 3.360110 3.102064 4.182774 16 C 4.051825 4.054356 3.436030 4.640005 5.599043 17 C 2.534869 3.638636 3.845254 2.731502 3.782992 18 H 4.423559 2.414626 3.983263 3.415115 4.471497 19 H 4.929501 4.932278 4.429826 5.613362 6.604999 20 H 4.105367 4.107412 2.820136 4.817442 5.643736 21 H 2.413314 4.425202 4.789710 2.701781 3.683243 22 O 2.909587 4.449930 3.964149 3.864623 4.804028 23 O 4.447876 2.912563 3.145487 4.304771 5.326877 11 12 13 14 15 11 H 0.000000 12 C 2.189311 0.000000 13 H 2.892193 1.111294 0.000000 14 H 2.314424 1.105689 1.762857 0.000000 15 C 3.295989 2.731605 3.783354 2.757810 0.000000 16 C 4.966586 4.639932 5.600148 4.963827 2.304515 17 C 2.760528 3.101164 4.182386 3.292374 1.399321 18 H 3.462118 2.700920 3.681767 2.327946 1.073142 19 H 5.816375 5.613239 6.605886 5.813424 3.063240 20 H 5.348845 4.817552 5.645512 5.346576 2.951667 21 H 2.331192 3.414490 4.471050 3.458475 2.260381 22 O 4.008792 4.304204 5.327331 4.629844 2.291335 23 O 4.633219 3.864842 4.804957 4.006509 1.411426 16 17 18 19 20 16 C 0.000000 17 C 2.304667 0.000000 18 H 3.241136 2.260666 0.000000 19 H 1.097152 3.063472 3.843982 0.000000 20 H 1.097858 2.951727 3.922086 1.865077 0.000000 21 H 3.241111 1.073233 2.828681 3.843745 3.922342 22 O 1.453160 1.411389 3.293213 2.074654 2.083430 23 O 1.453072 2.291594 2.063401 2.074574 2.083245 21 22 23 21 H 0.000000 22 O 2.063368 0.000000 23 O 3.293133 2.328800 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 -0.599983 -0.703034 1.452654 2 6 0 -0.989751 -1.356418 0.291274 3 6 0 -0.991929 1.357029 0.290440 4 6 0 -0.600997 0.704974 1.452022 5 1 0 -0.137660 -1.247756 2.270535 6 1 0 -0.834719 -2.429774 0.189605 7 1 0 -0.837994 2.430402 0.187707 8 1 0 -0.139522 1.251018 2.269544 9 6 0 -2.081144 -0.772256 -0.573341 10 1 0 -3.054219 -1.137322 -0.179835 11 1 0 -2.020169 -1.159402 -1.607296 12 6 0 -2.081185 0.770364 -0.575132 13 1 0 -3.055262 1.136331 -0.184983 14 1 0 -2.017359 1.155019 -1.609789 15 6 0 0.622788 0.699158 -0.956084 16 6 0 2.404456 0.000442 0.327757 17 6 0 0.622594 -0.700163 -0.955057 18 1 0 0.294904 1.413612 -1.686618 19 1 0 3.449737 0.000310 -0.005605 20 1 0 2.239013 0.001137 1.413077 21 1 0 0.295634 -1.415069 -1.685698 22 8 0 1.749319 -1.164342 -0.242984 23 8 0 1.749247 1.164457 -0.244247 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9535337 1.0813362 0.9940992 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.1364821603 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex2\exo\endo ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001519 -0.000004 -0.000493 Ang= 0.18 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.615354257928E-02 A.U. after 14 cycles NFock= 13 Conv=0.96D-08 -V/T= 0.9998 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 0.000002056 0.000013220 0.000012584 2 6 -0.000074922 -0.000113613 -0.000015052 3 6 -0.000093640 -0.000065006 0.000018969 4 6 -0.000013125 0.000008142 -0.000016546 5 1 0.000000870 0.000001374 0.000001471 6 1 -0.000008164 -0.000012975 -0.000009187 7 1 0.000001508 -0.000004571 -0.000000857 8 1 0.000002798 -0.000003874 0.000002349 9 6 0.000052408 0.000103547 -0.000013481 10 1 0.000000468 -0.000002555 -0.000005709 11 1 -0.000042278 0.000012543 0.000013400 12 6 0.000074388 0.000020793 -0.000041376 13 1 0.000006269 0.000000638 -0.000005623 14 1 0.000031940 -0.000001227 -0.000011132 15 6 0.000012462 0.000017163 0.000054014 16 6 -0.000020404 -0.000048142 0.000004114 17 6 0.000038817 0.000112283 0.000012086 18 1 0.000014837 0.000025136 -0.000005737 19 1 0.000000567 -0.000008462 0.000001151 20 1 0.000008493 -0.000007552 -0.000002070 21 1 0.000028718 -0.000000390 -0.000011548 22 8 -0.000105184 0.000005079 0.000069140 23 8 0.000081120 -0.000051549 -0.000050961 ------------------------------------------------------------------- Cartesian Forces: Max 0.000113613 RMS 0.000039594 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000101863 RMS 0.000020728 Search for a saddle point. Step number 56 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 19 20 26 27 31 32 34 35 36 38 39 40 46 47 51 52 53 54 55 56 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.19816 0.00047 0.00177 0.00383 0.00483 Eigenvalues --- 0.00762 0.01077 0.01184 0.01418 0.01507 Eigenvalues --- 0.01910 0.01972 0.02141 0.02214 0.02438 Eigenvalues --- 0.02508 0.02937 0.03050 0.03303 0.03642 Eigenvalues --- 0.03824 0.04079 0.04334 0.04810 0.05028 Eigenvalues --- 0.05648 0.05797 0.06078 0.06304 0.07170 Eigenvalues --- 0.07436 0.07830 0.08378 0.08871 0.09874 Eigenvalues --- 0.10253 0.10641 0.11379 0.13932 0.17394 Eigenvalues --- 0.19287 0.20153 0.21768 0.22601 0.22947 Eigenvalues --- 0.23618 0.23894 0.24776 0.26140 0.26941 Eigenvalues --- 0.27513 0.27688 0.28138 0.28363 0.28625 Eigenvalues --- 0.28882 0.33203 0.36263 0.44526 0.45989 Eigenvalues --- 0.49846 0.55989 0.67528 Eigenvectors required to have negative eigenvalues: R6 R18 R7 A29 D58 1 -0.57297 0.21361 0.20143 -0.19046 -0.17142 R2 D38 R1 A22 D36 1 -0.16612 -0.15146 0.14450 -0.14399 -0.13939 RFO step: Lambda0=3.936977390D-08 Lambda=-4.78856272D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00060695 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62368 0.00000 0.00000 -0.00010 -0.00010 2.62358 R2 2.66075 -0.00002 0.00000 -0.00008 -0.00008 2.66067 R3 2.05224 0.00000 0.00000 0.00002 0.00002 2.05226 R4 2.05838 0.00001 0.00000 -0.00007 -0.00007 2.05832 R5 2.85339 0.00010 0.00000 0.00033 0.00033 2.85371 R6 4.04581 0.00008 0.00000 0.00227 0.00227 4.04808 R7 2.62344 -0.00001 0.00000 0.00016 0.00016 2.62360 R8 2.05831 0.00000 0.00000 0.00003 0.00003 2.05834 R9 2.85334 0.00010 0.00000 0.00036 0.00036 2.85370 R10 2.05230 0.00000 0.00000 -0.00003 -0.00003 2.05228 R11 2.10006 0.00001 0.00000 -0.00002 -0.00002 2.10003 R12 2.08955 -0.00002 0.00000 -0.00010 -0.00010 2.08945 R13 2.91513 -0.00003 0.00000 -0.00012 -0.00012 2.91501 R14 5.21664 -0.00001 0.00000 -0.00278 -0.00278 5.21387 R15 2.10004 0.00000 0.00000 0.00000 0.00000 2.10004 R16 2.08945 0.00003 0.00000 0.00001 0.00001 2.08945 R17 5.21151 0.00001 0.00000 0.00131 0.00131 5.21282 R18 2.64433 -0.00005 0.00000 0.00007 0.00007 2.64440 R19 2.02794 0.00003 0.00000 0.00021 0.00021 2.02816 R20 2.66721 -0.00003 0.00000 0.00006 0.00006 2.66726 R21 2.07332 0.00000 0.00000 0.00000 0.00000 2.07332 R22 2.07465 0.00000 0.00000 0.00000 0.00000 2.07465 R23 2.74607 -0.00006 0.00000 -0.00024 -0.00024 2.74583 R24 2.74591 0.00002 0.00000 -0.00004 -0.00004 2.74587 R25 2.02812 0.00003 0.00000 0.00001 0.00001 2.02813 R26 2.66714 0.00009 0.00000 0.00015 0.00015 2.66729 A1 2.06012 0.00001 0.00000 0.00010 0.00010 2.06022 A2 2.10998 0.00000 0.00000 -0.00004 -0.00004 2.10995 A3 2.09697 0.00000 0.00000 0.00000 0.00000 2.09697 A4 2.09654 -0.00001 0.00000 0.00012 0.00012 2.09666 A5 2.09420 0.00000 0.00000 0.00022 0.00022 2.09443 A6 1.70246 0.00003 0.00000 -0.00024 -0.00024 1.70222 A7 2.01602 0.00001 0.00000 0.00000 0.00000 2.01601 A8 1.71179 0.00000 0.00000 0.00036 0.00036 1.71215 A9 1.66334 -0.00004 0.00000 -0.00094 -0.00094 1.66240 A10 2.09669 -0.00001 0.00000 -0.00016 -0.00016 2.09653 A11 2.09475 0.00003 0.00000 -0.00026 -0.00026 2.09449 A12 2.01615 -0.00002 0.00000 -0.00012 -0.00012 2.01602 A13 2.06039 -0.00001 0.00000 -0.00011 -0.00011 2.06028 A14 2.09687 0.00000 0.00000 0.00007 0.00007 2.09694 A15 2.10988 0.00001 0.00000 0.00002 0.00002 2.10990 A16 1.87869 0.00000 0.00000 0.00005 0.00005 1.87874 A17 1.93920 -0.00001 0.00000 -0.00031 -0.00031 1.93888 A18 1.96878 0.00000 0.00000 0.00013 0.00013 1.96891 A19 1.83835 0.00000 0.00000 0.00019 0.00019 1.83854 A20 1.90592 0.00000 0.00000 0.00010 0.00010 1.90603 A21 1.92734 0.00001 0.00000 -0.00014 -0.00014 1.92720 A22 1.34243 0.00003 0.00000 0.00125 0.00125 1.34368 A23 1.96910 -0.00003 0.00000 -0.00021 -0.00022 1.96888 A24 1.87876 0.00000 0.00000 0.00001 0.00001 1.87876 A25 1.93865 0.00004 0.00000 0.00026 0.00026 1.93891 A26 1.90597 0.00001 0.00000 0.00013 0.00013 1.90610 A27 1.92727 -0.00001 0.00000 -0.00007 -0.00007 1.92720 A28 1.83854 -0.00001 0.00000 -0.00010 -0.00010 1.83844 A29 1.34483 0.00002 0.00000 -0.00089 -0.00089 1.34393 A30 1.73690 0.00001 0.00000 0.00029 0.00029 1.73718 A31 0.97168 0.00000 0.00000 0.00057 0.00057 0.97225 A32 2.54830 0.00002 0.00000 0.00012 0.00012 2.54842 A33 2.29992 0.00001 0.00000 -0.00040 -0.00040 2.29952 A34 1.90647 -0.00003 0.00000 -0.00029 -0.00029 1.90618 A35 1.94733 0.00002 0.00000 -0.00004 -0.00004 1.94729 A36 2.03079 0.00000 0.00000 -0.00001 -0.00001 2.03079 A37 1.88608 0.00000 0.00000 0.00005 0.00005 1.88613 A38 1.88608 0.00002 0.00000 0.00009 0.00009 1.88617 A39 1.89741 0.00000 0.00000 -0.00003 -0.00003 1.89738 A40 1.89726 0.00002 0.00000 0.00016 0.00016 1.89742 A41 1.85897 -0.00005 0.00000 -0.00029 -0.00029 1.85868 A42 0.88354 0.00001 0.00000 0.00029 0.00029 0.88383 A43 1.88290 0.00001 0.00000 -0.00039 -0.00039 1.88250 A44 1.53348 0.00000 0.00000 -0.00043 -0.00043 1.53305 A45 1.77899 -0.00001 0.00000 0.00001 0.00001 1.77900 A46 1.73789 -0.00001 0.00000 -0.00036 -0.00036 1.73753 A47 0.97240 0.00000 0.00000 -0.00027 -0.00027 0.97212 A48 2.54766 0.00001 0.00000 0.00035 0.00035 2.54801 A49 2.29918 -0.00001 0.00000 0.00048 0.00048 2.29966 A50 1.90619 0.00000 0.00000 -0.00004 -0.00004 1.90615 A51 1.94722 0.00001 0.00000 0.00004 0.00004 1.94726 A52 1.86967 0.00002 0.00000 0.00019 0.00019 1.86986 A53 1.86954 0.00007 0.00000 0.00031 0.00031 1.86985 D1 2.95070 0.00001 0.00000 -0.00019 -0.00019 2.95051 D2 -0.61912 0.00001 0.00000 0.00070 0.00070 -0.61841 D3 1.13679 -0.00001 0.00000 -0.00050 -0.00050 1.13629 D4 0.00076 0.00001 0.00000 -0.00053 -0.00053 0.00023 D5 2.71413 0.00001 0.00000 0.00036 0.00036 2.71449 D6 -1.81315 -0.00001 0.00000 -0.00084 -0.00084 -1.81399 D7 0.00027 -0.00001 0.00000 -0.00042 -0.00042 -0.00014 D8 -2.95155 0.00000 0.00000 -0.00026 -0.00026 -2.95180 D9 2.95169 -0.00001 0.00000 -0.00008 -0.00008 2.95161 D10 -0.00013 0.00000 0.00000 0.00008 0.00008 -0.00005 D11 -1.51351 0.00000 0.00000 -0.00172 -0.00172 -1.51523 D12 2.76530 0.00000 0.00000 -0.00181 -0.00181 2.76349 D13 0.59024 0.00000 0.00000 -0.00148 -0.00148 0.58876 D14 1.21878 0.00000 0.00000 -0.00084 -0.00084 1.21794 D15 -0.78560 0.00000 0.00000 -0.00093 -0.00093 -0.78653 D16 -2.96066 0.00000 0.00000 -0.00060 -0.00060 -2.96126 D17 2.99161 -0.00002 0.00000 -0.00092 -0.00092 2.99070 D18 0.98723 -0.00001 0.00000 -0.00101 -0.00101 0.98622 D19 -1.18783 -0.00002 0.00000 -0.00068 -0.00068 -1.18851 D20 -2.53132 0.00001 0.00000 0.00015 0.00015 -2.53118 D21 -0.99926 0.00000 0.00000 0.00009 0.00009 -0.99916 D22 2.95454 0.00000 0.00000 -0.00014 -0.00014 2.95440 D23 1.00680 -0.00001 0.00000 -0.00010 -0.00010 1.00670 D24 1.62234 0.00001 0.00000 0.00000 0.00000 1.62233 D25 -3.12878 0.00000 0.00000 -0.00006 -0.00006 -3.12884 D26 0.82501 0.00000 0.00000 -0.00030 -0.00030 0.82472 D27 -1.12273 -0.00001 0.00000 -0.00025 -0.00025 -1.12298 D28 -0.41525 0.00001 0.00000 0.00013 0.00013 -0.41511 D29 1.11682 0.00000 0.00000 0.00008 0.00008 1.11690 D30 -1.21257 0.00000 0.00000 -0.00016 -0.00016 -1.21273 D31 3.12287 -0.00001 0.00000 -0.00011 -0.00011 3.12276 D32 -2.95017 0.00001 0.00000 -0.00050 -0.00050 -2.95067 D33 0.00017 0.00000 0.00000 -0.00065 -0.00065 -0.00048 D34 0.61746 0.00001 0.00000 0.00097 0.00097 0.61843 D35 -2.71539 0.00000 0.00000 0.00082 0.00082 -2.71457 D36 -0.58647 0.00001 0.00000 -0.00172 -0.00172 -0.58819 D37 1.51757 0.00000 0.00000 -0.00168 -0.00168 1.51589 D38 -2.76125 0.00001 0.00000 -0.00167 -0.00167 -2.76292 D39 2.96234 0.00000 0.00000 -0.00030 -0.00030 2.96203 D40 -1.21681 0.00000 0.00000 -0.00027 -0.00027 -1.21708 D41 0.78755 0.00001 0.00000 -0.00025 -0.00025 0.78730 D42 -0.72297 -0.00001 0.00000 -0.00020 -0.00020 -0.72317 D43 -2.75232 -0.00001 0.00000 -0.00021 -0.00021 -2.75252 D44 1.47529 0.00000 0.00000 -0.00037 -0.00037 1.47493 D45 -0.00224 -0.00002 0.00000 0.00186 0.00186 -0.00039 D46 -2.09065 0.00000 0.00000 0.00190 0.00190 -2.08875 D47 2.17875 0.00000 0.00000 0.00198 0.00198 2.18073 D48 2.08584 -0.00002 0.00000 0.00207 0.00207 2.08791 D49 -0.00257 0.00000 0.00000 0.00211 0.00211 -0.00045 D50 -2.01635 0.00000 0.00000 0.00220 0.00220 -2.01415 D51 -2.18377 -0.00002 0.00000 0.00228 0.00228 -2.18149 D52 2.01101 0.00000 0.00000 0.00232 0.00232 2.01333 D53 -0.00278 0.00001 0.00000 0.00241 0.00241 -0.00037 D54 0.59819 0.00001 0.00000 -0.00023 -0.00023 0.59796 D55 -1.24020 -0.00001 0.00000 0.00000 0.00000 -1.24020 D56 2.69393 -0.00001 0.00000 -0.00102 -0.00102 2.69291 D57 1.33947 -0.00001 0.00000 -0.00029 -0.00029 1.33918 D58 0.72328 0.00000 0.00000 -0.00042 -0.00042 0.72286 D59 -1.47494 0.00002 0.00000 -0.00028 -0.00028 -1.47522 D60 2.75255 0.00001 0.00000 -0.00034 -0.00034 2.75220 D61 1.24071 -0.00001 0.00000 0.00016 0.00016 1.24087 D62 -2.69137 -0.00001 0.00000 -0.00084 -0.00084 -2.69220 D63 -1.33854 0.00002 0.00000 -0.00009 -0.00009 -1.33863 D64 -0.90049 -0.00001 0.00000 -0.00007 -0.00007 -0.90056 D65 -0.00050 0.00001 0.00000 0.00016 0.00016 -0.00035 D66 0.90781 0.00000 0.00000 -0.00082 -0.00082 0.90699 D67 -2.82082 0.00000 0.00000 0.00013 0.00013 -2.82070 D68 -1.80643 -0.00001 0.00000 -0.00137 -0.00137 -1.80780 D69 -0.90644 0.00001 0.00000 -0.00114 -0.00114 -0.90759 D70 0.00187 0.00000 0.00000 -0.00212 -0.00212 -0.00025 D71 2.55642 0.00000 0.00000 -0.00117 -0.00117 2.55525 D72 1.91989 -0.00001 0.00000 0.00016 0.00016 1.92005 D73 2.81988 0.00000 0.00000 0.00038 0.00038 2.82026 D74 -2.55499 0.00000 0.00000 -0.00060 -0.00060 -2.55559 D75 -0.00044 0.00000 0.00000 0.00035 0.00035 -0.00009 D76 2.45535 -0.00002 0.00000 -0.00038 -0.00038 2.45497 D77 -0.09557 0.00000 0.00000 -0.00075 -0.00075 -0.09632 D78 -2.77861 0.00000 0.00000 0.00056 0.00056 -2.77806 D79 -2.17480 0.00000 0.00000 -0.00059 -0.00059 -2.17539 D80 1.88969 0.00000 0.00000 -0.00060 -0.00060 1.88909 D81 -0.15188 0.00000 0.00000 -0.00062 -0.00062 -0.15250 D82 2.17452 -0.00001 0.00000 0.00080 0.00080 2.17532 D83 -1.89007 0.00002 0.00000 0.00095 0.00095 -1.88912 D84 0.15160 0.00000 0.00000 0.00084 0.00084 0.15244 D85 -1.89259 0.00000 0.00000 0.00064 0.00064 -1.89194 D86 -2.45528 0.00001 0.00000 0.00053 0.00053 -2.45475 D87 0.09627 0.00001 0.00000 0.00019 0.00019 0.09646 D88 2.77728 0.00000 0.00000 0.00111 0.00111 2.77839 Item Value Threshold Converged? Maximum Force 0.000102 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.002906 0.001800 NO RMS Displacement 0.000607 0.001200 YES Predicted change in Energy=-2.197267D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.616605 -1.344790 -1.641093 2 6 0 -2.228348 -1.335875 -1.653123 3 6 0 -3.517665 1.043821 -1.460113 4 6 0 -4.285612 -0.109965 -1.541032 5 1 0 -4.167263 -2.274109 -1.529022 6 1 0 -1.674692 -2.268157 -1.549675 7 1 0 -3.984274 1.994194 -1.204226 8 1 0 -5.354609 -0.082613 -1.351478 9 6 0 -1.486331 -0.211032 -2.334743 10 1 0 -1.376398 -0.481159 -3.407082 11 1 0 -0.454246 -0.123304 -1.947893 12 6 0 -2.219150 1.141874 -2.224760 13 1 0 -2.456203 1.513343 -3.244951 14 1 0 -1.553736 1.906221 -1.782546 15 6 0 -2.600370 0.638334 0.432487 16 6 0 -3.825877 -0.919211 1.609007 17 6 0 -1.935189 -0.588794 0.333013 18 1 0 -2.239714 1.649167 0.428420 19 1 0 -3.831338 -1.010768 2.702319 20 1 0 -4.688906 -1.344228 1.080011 21 1 0 -0.895143 -0.831566 0.227136 22 8 0 -2.616067 -1.550566 1.109958 23 8 0 -3.722925 0.491264 1.275367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388338 0.000000 3 C 2.397499 2.713402 0.000000 4 C 1.407968 2.397447 1.388349 0.000000 5 H 1.086011 2.157563 3.381625 2.167411 0.000000 6 H 2.152206 1.089214 3.791276 3.387443 2.492664 7 H 3.387454 3.791325 1.089225 2.152145 4.284553 8 H 2.167400 3.381592 2.157549 1.086017 2.498793 9 C 2.510900 1.510121 2.542824 2.911385 3.477480 10 H 2.980453 2.129021 3.271281 3.476126 3.811917 11 H 3.403919 2.169022 3.314310 3.852931 4.311370 12 C 2.911537 2.542852 1.510113 2.510946 3.993513 13 H 3.476753 3.271678 2.129037 2.980806 4.496324 14 H 3.852857 3.314067 2.169036 3.403892 4.936594 15 C 3.043886 2.895802 2.141912 2.700882 3.845126 16 C 3.284519 3.656119 3.656226 3.284658 3.435043 17 C 2.701071 2.142151 2.895681 3.043979 3.360002 18 H 3.891335 3.639153 2.359272 3.340507 4.789481 19 H 4.361526 4.652435 4.652481 4.361633 4.428671 20 H 2.924763 3.677559 3.677881 2.925049 2.818482 21 H 3.340664 2.359479 3.638889 3.891324 3.983942 22 O 2.934570 2.798399 3.761514 3.448254 3.145463 23 O 3.447918 3.761417 2.798268 2.934314 3.963499 6 7 8 9 10 6 H 0.000000 7 H 4.860159 0.000000 8 H 4.284586 2.492515 0.000000 9 C 2.209881 3.518637 3.993353 0.000000 10 H 2.594668 4.216748 4.495610 1.111290 0.000000 11 H 2.499692 4.183053 4.936691 1.105689 1.762855 12 C 3.518592 2.209887 3.477513 1.542555 2.177695 13 H 4.217163 2.594374 3.812227 2.177751 2.273829 14 H 4.182618 2.499942 4.311371 2.189116 2.893121 15 C 3.637793 2.536213 3.359780 3.101622 4.182542 16 C 4.052719 4.053061 3.435315 4.639844 5.599374 17 C 2.536264 3.637813 3.845278 2.731501 3.783140 18 H 4.424652 2.414139 3.983675 3.415113 4.471541 19 H 4.930681 4.930952 4.428893 5.613433 6.605452 20 H 4.105409 4.106008 2.819037 4.816758 5.643722 21 H 2.414239 4.424528 4.789550 2.701442 3.682653 22 O 2.911147 4.448906 3.963983 3.864792 4.804587 23 O 4.448655 2.911269 3.145162 4.304470 5.327019 11 12 13 14 15 11 H 0.000000 12 C 2.189113 0.000000 13 H 2.892888 1.111293 0.000000 14 H 2.314128 1.105692 1.762790 0.000000 15 C 3.294260 2.731271 3.782852 2.758505 0.000000 16 C 4.965169 4.639764 5.599485 4.964708 2.304781 17 C 2.759059 3.101298 4.182375 3.293357 1.399359 18 H 3.460696 2.701320 3.682251 2.329166 1.073254 19 H 5.815223 5.613299 6.605464 5.814664 3.063815 20 H 5.347074 4.816836 5.644109 5.346862 2.951579 21 H 2.329544 3.414565 4.471118 3.459486 2.260658 22 O 4.007618 4.304314 5.327131 4.630821 2.291396 23 O 4.631561 3.864650 4.804426 4.007283 1.411456 16 17 18 19 20 16 C 0.000000 17 C 2.304786 0.000000 18 H 3.241337 2.260600 0.000000 19 H 1.097153 3.063830 3.844365 0.000000 20 H 1.097859 2.951549 3.922184 1.865075 0.000000 21 H 3.241366 1.073240 2.828856 3.844462 3.922098 22 O 1.453031 1.411468 3.293088 2.074579 2.083298 23 O 1.453050 2.291409 2.063486 2.074620 2.083341 21 22 23 21 H 0.000000 22 O 2.063472 0.000000 23 O 3.293178 2.328425 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 -0.600425 -0.703919 1.452546 2 6 0 -0.990647 -1.356710 0.291050 3 6 0 -0.990696 1.356692 0.290834 4 6 0 -0.600542 0.704049 1.452449 5 1 0 -0.138666 -1.249248 2.270357 6 1 0 -0.836169 -2.430061 0.188880 7 1 0 -0.836432 2.430098 0.188787 8 1 0 -0.138901 1.249545 2.270224 9 6 0 -2.081204 -0.771359 -0.574117 10 1 0 -3.054740 -1.136765 -0.182105 11 1 0 -2.018854 -1.157396 -1.608350 12 6 0 -2.081046 0.771196 -0.574482 13 1 0 -3.054662 1.137064 -0.183093 14 1 0 -2.018234 1.156732 -1.608876 15 6 0 0.622557 0.699760 -0.955616 16 6 0 2.404264 -0.000089 0.328031 17 6 0 0.622547 -0.699598 -0.955795 18 1 0 0.295324 1.414553 -1.686276 19 1 0 3.449748 -0.000029 -0.004695 20 1 0 2.238168 -0.000298 1.413253 21 1 0 0.295163 -1.414303 -1.686453 22 8 0 1.749371 -1.164214 -0.244006 23 8 0 1.749306 1.164211 -0.243625 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534309 1.0813294 0.9941848 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.1365674439 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex2\exo\endo ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000316 0.000005 0.000106 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.615375454271E-02 A.U. after 14 cycles NFock= 13 Conv=0.32D-08 -V/T= 0.9998 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 -0.000011901 0.000017903 -0.000001047 2 6 0.000006469 0.000013395 -0.000000784 3 6 0.000000784 -0.000006334 -0.000006538 4 6 -0.000001593 -0.000024111 -0.000001271 5 1 -0.000000228 0.000000588 0.000003623 6 1 -0.000004634 -0.000004733 -0.000004062 7 1 0.000001483 0.000001054 0.000000768 8 1 0.000001311 -0.000001163 0.000001587 9 6 -0.000000989 -0.000007213 0.000013273 10 1 -0.000000705 -0.000002768 0.000001084 11 1 -0.000001263 0.000007880 0.000001444 12 6 -0.000004680 0.000007422 0.000006254 13 1 -0.000002173 -0.000008172 0.000000909 14 1 0.000005717 -0.000005432 0.000004138 15 6 0.000017431 0.000004440 0.000000616 16 6 -0.000001162 0.000002507 -0.000017308 17 6 -0.000007643 -0.000000038 0.000007592 18 1 -0.000000871 -0.000005407 0.000001229 19 1 -0.000000059 0.000002536 0.000000415 20 1 -0.000002952 0.000002707 0.000000478 21 1 -0.000005095 0.000006387 -0.000001558 22 8 0.000024499 -0.000022456 -0.000014267 23 8 -0.000011745 0.000021005 0.000003426 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024499 RMS 0.000008322 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000022417 RMS 0.000005024 Search for a saddle point. Step number 57 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 19 20 26 27 31 32 34 35 36 38 39 40 46 47 51 52 53 54 55 56 57 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.19732 -0.00004 0.00190 0.00375 0.00477 Eigenvalues --- 0.00755 0.01076 0.01170 0.01391 0.01498 Eigenvalues --- 0.01910 0.01964 0.02140 0.02216 0.02443 Eigenvalues --- 0.02523 0.02931 0.03035 0.03325 0.03639 Eigenvalues --- 0.03827 0.04077 0.04335 0.04824 0.05038 Eigenvalues --- 0.05654 0.05800 0.06082 0.06310 0.07170 Eigenvalues --- 0.07441 0.07845 0.08382 0.08870 0.09882 Eigenvalues --- 0.10261 0.10644 0.11408 0.13929 0.17495 Eigenvalues --- 0.19303 0.20156 0.21831 0.22608 0.22959 Eigenvalues --- 0.23652 0.23918 0.24800 0.26207 0.26942 Eigenvalues --- 0.27585 0.27708 0.28140 0.28376 0.28631 Eigenvalues --- 0.28886 0.33212 0.36309 0.44585 0.46058 Eigenvalues --- 0.49847 0.56012 0.67557 Eigenvectors required to have negative eigenvalues: R6 R18 R7 A29 D58 1 -0.57312 0.21252 0.20169 -0.19030 -0.17202 R2 D38 R1 A22 D36 1 -0.16673 -0.15082 0.14463 -0.14398 -0.13925 RFO step: Lambda0=2.475986083D-11 Lambda=-4.23297967D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.090 Iteration 1 RMS(Cart)= 0.05745727 RMS(Int)= 0.00247495 Iteration 2 RMS(Cart)= 0.00287475 RMS(Int)= 0.00093614 Iteration 3 RMS(Cart)= 0.00000527 RMS(Int)= 0.00093613 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00093613 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62358 0.00001 0.00000 -0.00199 -0.00195 2.62162 R2 2.66067 -0.00002 0.00000 -0.00300 -0.00227 2.65840 R3 2.05226 0.00000 0.00000 0.00157 0.00157 2.05383 R4 2.05832 0.00000 0.00000 -0.00019 -0.00019 2.05813 R5 2.85371 -0.00001 0.00000 -0.01076 -0.01050 2.84322 R6 4.04808 -0.00001 0.00000 0.06730 0.06716 4.11524 R7 2.62360 0.00001 0.00000 0.00413 0.00478 2.62838 R8 2.05834 0.00000 0.00000 0.00131 0.00131 2.05965 R9 2.85370 0.00000 0.00000 -0.00472 -0.00464 2.84906 R10 2.05228 0.00000 0.00000 -0.00177 -0.00177 2.05051 R11 2.10003 0.00000 0.00000 -0.00155 -0.00155 2.09849 R12 2.08945 0.00000 0.00000 0.00540 0.00689 2.09634 R13 2.91501 -0.00001 0.00000 0.00087 0.00141 2.91641 R14 5.21387 -0.00001 0.00000 -0.17129 -0.17243 5.04143 R15 2.10004 0.00000 0.00000 0.00074 0.00074 2.10078 R16 2.08945 0.00001 0.00000 -0.00238 -0.00113 2.08832 R17 5.21282 -0.00001 0.00000 0.14468 0.14427 5.35709 R18 2.64440 0.00000 0.00000 0.00013 -0.00165 2.64275 R19 2.02816 -0.00001 0.00000 0.00133 0.00133 2.02949 R20 2.66726 0.00000 0.00000 0.00675 0.00654 2.67381 R21 2.07332 0.00000 0.00000 -0.00055 -0.00055 2.07277 R22 2.07465 0.00000 0.00000 -0.00087 -0.00087 2.07379 R23 2.74583 0.00002 0.00000 0.01322 0.01364 2.75947 R24 2.74587 0.00001 0.00000 -0.00329 -0.00299 2.74287 R25 2.02813 -0.00001 0.00000 -0.00344 -0.00344 2.02469 R26 2.66729 -0.00001 0.00000 -0.01891 -0.01900 2.64829 A1 2.06022 0.00000 0.00000 0.00752 0.00659 2.06681 A2 2.10995 0.00000 0.00000 -0.00420 -0.00374 2.10620 A3 2.09697 0.00000 0.00000 -0.00338 -0.00283 2.09413 A4 2.09666 0.00000 0.00000 -0.00618 -0.00588 2.09078 A5 2.09443 0.00000 0.00000 0.02320 0.02228 2.11671 A6 1.70222 0.00000 0.00000 -0.02052 -0.02002 1.68221 A7 2.01601 0.00000 0.00000 -0.00225 -0.00234 2.01367 A8 1.71215 0.00000 0.00000 0.01557 0.01607 1.72822 A9 1.66240 0.00000 0.00000 -0.03032 -0.03094 1.63146 A10 2.09653 0.00000 0.00000 0.00090 0.00099 2.09752 A11 2.09449 0.00000 0.00000 -0.01929 -0.02066 2.07382 A12 2.01602 0.00000 0.00000 0.00308 0.00356 2.01958 A13 2.06028 0.00000 0.00000 -0.00892 -0.00925 2.05103 A14 2.09694 0.00000 0.00000 0.00486 0.00514 2.10208 A15 2.10990 0.00000 0.00000 0.00370 0.00383 2.11372 A16 1.87874 0.00000 0.00000 0.01166 0.01285 1.89158 A17 1.93888 0.00001 0.00000 -0.00413 -0.00330 1.93558 A18 1.96891 0.00000 0.00000 -0.00534 -0.00896 1.95995 A19 1.83854 0.00000 0.00000 -0.00411 -0.00510 1.83344 A20 1.90603 0.00000 0.00000 0.00186 0.00298 1.90901 A21 1.92720 0.00000 0.00000 0.00059 0.00224 1.92944 A22 1.34368 0.00000 0.00000 0.06727 0.06687 1.41054 A23 1.96888 0.00000 0.00000 0.00533 0.00190 1.97078 A24 1.87876 0.00000 0.00000 -0.01615 -0.01515 1.86361 A25 1.93891 0.00001 0.00000 0.00607 0.00659 1.94550 A26 1.90610 0.00000 0.00000 -0.00535 -0.00474 1.90136 A27 1.92720 -0.00001 0.00000 -0.00307 -0.00103 1.92618 A28 1.83844 0.00000 0.00000 0.01308 0.01243 1.85087 A29 1.34393 0.00000 0.00000 -0.06654 -0.06699 1.27694 A30 1.73718 0.00000 0.00000 0.06081 0.05943 1.79661 A31 0.97225 0.00000 0.00000 0.00616 0.01020 0.98245 A32 2.54842 -0.00001 0.00000 -0.05763 -0.05640 2.49201 A33 2.29952 0.00000 0.00000 -0.01841 -0.02005 2.27947 A34 1.90618 0.00001 0.00000 -0.00352 -0.00319 1.90299 A35 1.94729 0.00000 0.00000 -0.00731 -0.00787 1.93941 A36 2.03079 0.00000 0.00000 0.00244 0.00244 2.03322 A37 1.88613 0.00000 0.00000 -0.00304 -0.00289 1.88324 A38 1.88617 -0.00001 0.00000 -0.00511 -0.00499 1.88117 A39 1.89738 0.00000 0.00000 -0.00161 -0.00178 1.89561 A40 1.89742 0.00000 0.00000 0.00293 0.00280 1.90022 A41 1.85868 0.00002 0.00000 0.00470 0.00472 1.86340 A42 0.88383 0.00000 0.00000 0.02197 0.02147 0.90530 A43 1.88250 0.00000 0.00000 -0.01967 -0.02089 1.86161 A44 1.53305 0.00000 0.00000 -0.03691 -0.03735 1.49570 A45 1.77900 -0.00001 0.00000 0.01102 0.01278 1.79178 A46 1.73753 0.00000 0.00000 -0.06050 -0.06193 1.67560 A47 0.97212 0.00000 0.00000 -0.00964 -0.00684 0.96528 A48 2.54801 -0.00001 0.00000 0.04999 0.05124 2.59925 A49 2.29966 -0.00001 0.00000 0.00561 0.00418 2.30383 A50 1.90615 0.00001 0.00000 0.01128 0.01145 1.91760 A51 1.94726 0.00000 0.00000 0.01102 0.01084 1.95810 A52 1.86986 -0.00002 0.00000 -0.00741 -0.00809 1.86177 A53 1.86985 -0.00002 0.00000 -0.00748 -0.00838 1.86147 D1 2.95051 0.00000 0.00000 -0.01084 -0.00987 2.94064 D2 -0.61841 0.00000 0.00000 0.02803 0.02929 -0.58913 D3 1.13629 0.00000 0.00000 -0.01469 -0.01482 1.12147 D4 0.00023 0.00000 0.00000 -0.01011 -0.00969 -0.00946 D5 2.71449 0.00000 0.00000 0.02876 0.02947 2.74396 D6 -1.81399 0.00000 0.00000 -0.01396 -0.01464 -1.82863 D7 -0.00014 0.00000 0.00000 0.01533 0.01522 0.01508 D8 -2.95180 0.00000 0.00000 0.01709 0.01650 -2.93531 D9 2.95161 0.00000 0.00000 0.01450 0.01493 2.96655 D10 -0.00005 0.00000 0.00000 0.01626 0.01620 0.01616 D11 -1.51523 0.00000 0.00000 -0.12858 -0.12847 -1.64369 D12 2.76349 0.00000 0.00000 -0.12815 -0.12795 2.63553 D13 0.58876 0.00000 0.00000 -0.12167 -0.12165 0.46710 D14 1.21794 0.00000 0.00000 -0.09273 -0.09211 1.12583 D15 -0.78653 0.00000 0.00000 -0.09230 -0.09160 -0.87813 D16 -2.96126 0.00000 0.00000 -0.08582 -0.08530 -3.04656 D17 2.99070 0.00000 0.00000 -0.09099 -0.09002 2.90068 D18 0.98622 0.00000 0.00000 -0.09056 -0.08951 0.89672 D19 -1.18851 0.00000 0.00000 -0.08409 -0.08320 -1.27171 D20 -2.53118 0.00000 0.00000 0.00446 0.00544 -2.52574 D21 -0.99916 -0.00001 0.00000 -0.05250 -0.05204 -1.05121 D22 2.95440 0.00000 0.00000 -0.03851 -0.03814 2.91626 D23 1.00670 0.00000 0.00000 -0.04242 -0.04165 0.96505 D24 1.62233 0.00000 0.00000 0.01221 0.01280 1.63513 D25 -3.12884 0.00000 0.00000 -0.04474 -0.04468 3.10967 D26 0.82472 0.00000 0.00000 -0.03075 -0.03077 0.79395 D27 -1.12298 0.00000 0.00000 -0.03466 -0.03428 -1.15726 D28 -0.41511 0.00000 0.00000 0.01803 0.01901 -0.39611 D29 1.11690 0.00000 0.00000 -0.03892 -0.03847 1.07842 D30 -1.21273 0.00000 0.00000 -0.02493 -0.02457 -1.23730 D31 3.12276 0.00000 0.00000 -0.02884 -0.02808 3.09468 D32 -2.95067 0.00000 0.00000 -0.01624 -0.01689 -2.96755 D33 -0.00048 0.00000 0.00000 -0.01790 -0.01803 -0.01851 D34 0.61843 0.00000 0.00000 0.02386 0.02280 0.64123 D35 -2.71457 0.00000 0.00000 0.02220 0.02165 -2.69292 D36 -0.58819 0.00000 0.00000 -0.11824 -0.11781 -0.70600 D37 1.51589 0.00000 0.00000 -0.13256 -0.13266 1.38323 D38 -2.76292 0.00000 0.00000 -0.12295 -0.12306 -2.88598 D39 2.96203 0.00000 0.00000 -0.07972 -0.07959 2.88244 D40 -1.21708 -0.00001 0.00000 -0.09403 -0.09444 -1.31151 D41 0.78730 0.00000 0.00000 -0.08442 -0.08484 0.70246 D42 -0.72317 0.00000 0.00000 0.02049 0.02236 -0.70081 D43 -2.75252 0.00000 0.00000 0.01110 0.01171 -2.74081 D44 1.47493 0.00000 0.00000 0.01092 0.00995 1.48488 D45 -0.00039 0.00000 0.00000 0.15447 0.15433 0.15394 D46 -2.08875 0.00000 0.00000 0.17506 0.17534 -1.91341 D47 2.18073 0.00001 0.00000 0.16409 0.16367 2.34440 D48 2.08791 0.00000 0.00000 0.16701 0.16677 2.25469 D49 -0.00045 0.00000 0.00000 0.18759 0.18779 0.18733 D50 -2.01415 0.00000 0.00000 0.17663 0.17611 -1.83804 D51 -2.18149 0.00000 0.00000 0.16346 0.16360 -2.01788 D52 2.01333 0.00000 0.00000 0.18404 0.18462 2.19795 D53 -0.00037 0.00000 0.00000 0.17308 0.17294 0.17257 D54 0.59796 0.00000 0.00000 -0.04089 -0.04041 0.55755 D55 -1.24020 -0.00001 0.00000 -0.06299 -0.06097 -1.30117 D56 2.69291 0.00000 0.00000 -0.12239 -0.12296 2.56995 D57 1.33918 -0.00001 0.00000 -0.07775 -0.07829 1.26089 D58 0.72286 -0.00001 0.00000 0.02109 0.01992 0.74278 D59 -1.47522 0.00000 0.00000 0.01194 0.01330 -1.46192 D60 2.75220 0.00000 0.00000 0.01242 0.01237 2.76457 D61 1.24087 0.00000 0.00000 -0.06048 -0.06182 1.17905 D62 -2.69220 0.00000 0.00000 -0.13507 -0.13423 -2.82643 D63 -1.33863 0.00000 0.00000 -0.08075 -0.07997 -1.41859 D64 -0.90056 0.00000 0.00000 0.06961 0.07044 -0.83012 D65 -0.00035 0.00000 0.00000 0.07670 0.07663 0.07628 D66 0.90699 0.00000 0.00000 -0.00037 -0.00145 0.90554 D67 -2.82070 0.00001 0.00000 0.06115 0.06066 -2.76004 D68 -1.80780 0.00000 0.00000 -0.00902 -0.00704 -1.81484 D69 -0.90759 0.00000 0.00000 -0.00192 -0.00085 -0.90844 D70 -0.00025 0.00000 0.00000 -0.07899 -0.07893 -0.07918 D71 2.55525 0.00000 0.00000 -0.01747 -0.01683 2.53842 D72 1.92005 -0.00001 0.00000 0.05229 0.05393 1.97398 D73 2.82026 0.00000 0.00000 0.05939 0.06012 2.88038 D74 -2.55559 0.00000 0.00000 -0.01768 -0.01796 -2.57355 D75 -0.00009 0.00000 0.00000 0.04384 0.04414 0.04406 D76 2.45497 0.00000 0.00000 -0.01394 -0.01532 2.43966 D77 -0.09632 0.00000 0.00000 -0.04317 -0.04282 -0.13914 D78 -2.77806 0.00000 0.00000 0.00926 0.01028 -2.76777 D79 -2.17539 0.00000 0.00000 0.00481 0.00487 -2.17052 D80 1.88909 0.00000 0.00000 0.00489 0.00495 1.89404 D81 -0.15250 0.00000 0.00000 -0.00022 0.00006 -0.15244 D82 2.17532 0.00000 0.00000 0.02249 0.02238 2.19770 D83 -1.88912 0.00000 0.00000 0.02404 0.02392 -1.86520 D84 0.15244 0.00000 0.00000 0.02613 0.02579 0.17823 D85 -1.89194 0.00000 0.00000 -0.01435 -0.01432 -1.90626 D86 -2.45475 0.00000 0.00000 -0.00178 -0.00004 -2.45479 D87 0.09646 0.00000 0.00000 -0.02693 -0.02730 0.06916 D88 2.77839 0.00000 0.00000 0.01926 0.01914 2.79753 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.262990 0.001800 NO RMS Displacement 0.057341 0.001200 NO Predicted change in Energy=-1.951667D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.609094 -1.348417 -1.666454 2 6 0 -2.222171 -1.337142 -1.696947 3 6 0 -3.513408 1.028334 -1.414853 4 6 0 -4.285313 -0.124719 -1.510646 5 1 0 -4.154277 -2.284848 -1.582216 6 1 0 -1.671727 -2.274319 -1.627078 7 1 0 -3.974678 1.974580 -1.132407 8 1 0 -5.347887 -0.107824 -1.291437 9 6 0 -1.463434 -0.187300 -2.301841 10 1 0 -1.237230 -0.435258 -3.360375 11 1 0 -0.473288 -0.067338 -1.816198 12 6 0 -2.258751 1.134028 -2.244124 13 1 0 -2.576560 1.409134 -3.273279 14 1 0 -1.610738 1.957887 -1.894036 15 6 0 -2.566122 0.625294 0.418499 16 6 0 -3.844481 -0.877301 1.599147 17 6 0 -1.940985 -0.623294 0.341113 18 1 0 -2.150538 1.615517 0.430153 19 1 0 -3.854623 -0.977215 2.691404 20 1 0 -4.722399 -1.261254 1.064236 21 1 0 -0.915250 -0.904737 0.212284 22 8 0 -2.656489 -1.561883 1.096801 23 8 0 -3.681218 0.530155 1.284237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387303 0.000000 3 C 2.391946 2.709676 0.000000 4 C 1.406764 2.400256 1.390880 0.000000 5 H 1.086841 2.155074 3.378742 2.165282 0.000000 6 H 2.147612 1.089115 3.787393 3.386025 2.482978 7 H 3.385434 3.789127 1.089920 2.155600 4.286876 8 H 2.168666 3.383158 2.161343 1.085081 2.499738 9 C 2.521064 1.504565 2.543012 2.931366 3.486862 10 H 3.054335 2.133189 3.332888 3.578930 3.884842 11 H 3.390703 2.164536 3.256363 3.824681 4.303694 12 C 2.884382 2.531289 1.507655 2.495874 3.964827 13 H 3.354415 3.186290 2.115760 2.894723 4.358255 14 H 3.869995 3.357068 2.171137 3.411391 4.956574 15 C 3.054564 2.905954 2.102611 2.690676 3.872212 16 C 3.307796 3.702375 3.581237 3.229787 3.492597 17 C 2.709007 2.177690 2.878161 3.028772 3.370255 18 H 3.912551 3.639764 2.367751 3.369330 4.824671 19 H 4.380525 4.695963 4.582576 4.309230 4.479232 20 H 2.950206 3.725725 3.584656 2.848293 2.893824 21 H 3.314107 2.353759 3.624192 3.864485 3.951738 22 O 2.930632 2.836225 3.708361 3.393713 3.153281 23 O 3.498687 3.808290 2.749806 2.933455 4.045315 6 7 8 9 10 6 H 0.000000 7 H 4.858129 0.000000 8 H 4.280247 2.499479 0.000000 9 C 2.203256 3.513922 4.014500 0.000000 10 H 2.564225 4.273731 4.613591 1.110471 0.000000 11 H 2.518489 4.110563 4.902931 1.109337 1.761663 12 C 3.513143 2.210621 3.463029 1.543299 2.179950 13 H 4.134795 2.618739 3.729493 2.175166 2.281046 14 H 4.241055 2.483661 4.312374 2.188568 2.831396 15 C 3.659520 2.491969 3.346574 3.045732 4.143744 16 C 4.132922 3.951148 3.347805 4.622034 5.620500 17 C 2.583052 3.613325 3.812861 2.720910 3.772485 18 H 4.426317 2.428581 4.019554 3.344556 4.405441 19 H 5.009670 4.832084 4.341508 5.592338 6.615776 20 H 4.192382 3.981827 2.696448 4.806735 5.692614 21 H 2.414801 4.411209 4.748107 2.671338 3.617731 22 O 2.982757 4.383328 3.880926 3.855337 4.811445 23 O 4.514297 2.830663 3.133512 4.277062 5.336433 11 12 13 14 15 11 H 0.000000 12 C 2.194147 0.000000 13 H 2.954117 1.111686 0.000000 14 H 2.324088 1.105091 1.770948 0.000000 15 C 3.139039 2.728159 3.774088 2.834851 0.000000 16 C 4.866782 4.618519 5.529553 5.022970 2.299114 17 C 2.667811 3.142071 4.195063 3.430371 1.398485 18 H 3.269749 2.719430 3.733564 2.410488 1.073959 19 H 5.707870 5.600320 6.550233 5.888641 3.065023 20 H 5.270415 4.769924 5.527172 5.366253 2.936932 21 H 2.238596 3.463452 4.501456 3.621450 2.260287 22 O 3.935175 4.311370 5.284973 4.735766 2.291726 23 O 4.501168 3.851935 4.771145 4.052990 1.414918 16 17 18 19 20 16 C 0.000000 17 C 2.295750 0.000000 18 H 3.232667 2.250360 0.000000 19 H 1.096863 3.051416 3.839196 0.000000 20 H 1.097401 2.943834 3.910542 1.865848 0.000000 21 H 3.241070 1.071419 2.815153 3.845933 3.917564 22 O 1.460249 1.401414 3.285769 2.078489 2.087922 23 O 1.451467 2.290925 2.061663 2.069384 2.083651 21 22 23 21 H 0.000000 22 O 2.060613 0.000000 23 O 3.295235 2.337055 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 -0.637712 -0.746105 1.435141 2 6 0 -1.053299 -1.356931 0.260922 3 6 0 -0.925758 1.349144 0.317836 4 6 0 -0.560186 0.658132 1.468230 5 1 0 -0.211539 -1.332862 2.244657 6 1 0 -0.944293 -2.434184 0.143385 7 1 0 -0.731026 2.418383 0.235776 8 1 0 -0.063486 1.162060 2.290877 9 6 0 -2.071582 -0.710009 -0.638137 10 1 0 -3.075009 -1.103373 -0.370658 11 1 0 -1.915897 -1.012107 -1.694132 12 6 0 -2.073440 0.827901 -0.509300 13 1 0 -3.007922 1.146034 0.001956 14 1 0 -2.097302 1.297511 -1.509362 15 6 0 0.615024 0.690029 -0.952018 16 6 0 2.391128 -0.001139 0.333931 17 6 0 0.630410 -0.708356 -0.958425 18 1 0 0.303452 1.389064 -1.705451 19 1 0 3.439063 -0.012357 0.010178 20 1 0 2.213371 0.011986 1.416760 21 1 0 0.284046 -1.425855 -1.674780 22 8 0 1.733890 -1.175908 -0.232004 23 8 0 1.755989 1.160871 -0.260281 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9526187 1.0866487 0.9990994 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.4929206922 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex2\exo\endo ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999901 -0.012009 0.000338 0.007291 Ang= -1.61 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.569328558504E-02 A.U. after 16 cycles NFock= 15 Conv=0.83D-08 -V/T= 0.9998 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 0.000124585 -0.000907458 -0.000183841 2 6 -0.001184896 -0.002915811 0.001247576 3 6 -0.001029842 0.000408880 0.002137321 4 6 -0.000212884 0.000025269 0.000273888 5 1 0.000067781 -0.000016193 -0.000094157 6 1 0.000163592 -0.000094373 0.000193605 7 1 -0.000140948 -0.000051940 0.000004749 8 1 -0.000053483 0.000021598 -0.000221436 9 6 0.001051967 0.002208010 -0.000879038 10 1 -0.000360272 0.000026179 -0.000159245 11 1 -0.000984306 0.000169381 -0.000923075 12 6 0.002472825 0.000428535 -0.001210342 13 1 0.000944635 0.000864413 -0.000532629 14 1 -0.000201084 -0.000036099 -0.000159546 15 6 -0.000754939 0.002928164 0.000089947 16 6 0.000096308 -0.000966040 0.001400341 17 6 0.002923272 -0.000139532 -0.003071703 18 1 -0.000028492 0.000586561 -0.000780754 19 1 -0.000101735 -0.000401325 0.000095060 20 1 0.000239336 -0.000410957 -0.000055310 21 1 0.000915107 -0.000387569 0.000616190 22 8 -0.004287695 0.000728691 0.002487596 23 8 0.000341169 -0.002068384 -0.000275197 ------------------------------------------------------------------- Cartesian Forces: Max 0.004287695 RMS 0.001199571 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003474346 RMS 0.000634882 Search for a saddle point. Step number 58 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 27 28 30 31 54 57 58 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.19628 0.00078 0.00171 0.00322 0.00461 Eigenvalues --- 0.00746 0.01072 0.01199 0.01392 0.01517 Eigenvalues --- 0.01906 0.01956 0.02139 0.02209 0.02445 Eigenvalues --- 0.02573 0.02940 0.03063 0.03341 0.03633 Eigenvalues --- 0.03820 0.04072 0.04344 0.04837 0.05081 Eigenvalues --- 0.05671 0.05782 0.06080 0.06331 0.07196 Eigenvalues --- 0.07498 0.07903 0.08396 0.08841 0.09899 Eigenvalues --- 0.10275 0.10661 0.11388 0.13919 0.17550 Eigenvalues --- 0.19438 0.20149 0.21871 0.22599 0.22967 Eigenvalues --- 0.23617 0.23876 0.24793 0.26249 0.26944 Eigenvalues --- 0.27621 0.27767 0.28135 0.28447 0.28633 Eigenvalues --- 0.28895 0.33225 0.36346 0.44643 0.46023 Eigenvalues --- 0.49839 0.55958 0.67563 Eigenvectors required to have negative eigenvalues: R6 R18 R7 A29 D58 1 -0.56352 0.20890 0.20749 -0.19238 -0.18498 R2 D38 R1 A22 D60 1 -0.15992 -0.15301 0.14436 -0.14358 -0.14303 RFO step: Lambda0=1.885114693D-05 Lambda=-7.30730547D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03235584 RMS(Int)= 0.00075898 Iteration 2 RMS(Cart)= 0.00086685 RMS(Int)= 0.00031114 Iteration 3 RMS(Cart)= 0.00000045 RMS(Int)= 0.00031114 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62162 -0.00024 0.00000 -0.00043 -0.00044 2.62118 R2 2.65840 0.00077 0.00000 0.00255 0.00272 2.66112 R3 2.05383 -0.00003 0.00000 -0.00106 -0.00106 2.05277 R4 2.05813 0.00018 0.00000 -0.00016 -0.00016 2.05796 R5 2.84322 0.00268 0.00000 0.01176 0.01185 2.85506 R6 4.11524 0.00019 0.00000 -0.03516 -0.03523 4.08001 R7 2.62838 0.00088 0.00000 -0.00306 -0.00290 2.62548 R8 2.05965 0.00002 0.00000 -0.00113 -0.00113 2.05852 R9 2.84906 0.00237 0.00000 0.00675 0.00679 2.85584 R10 2.05051 0.00001 0.00000 0.00128 0.00128 2.05179 R11 2.09849 0.00007 0.00000 0.00057 0.00057 2.09906 R12 2.09634 -0.00095 0.00000 -0.00687 -0.00660 2.08974 R13 2.91641 0.00011 0.00000 -0.00189 -0.00174 2.91467 R14 5.04143 0.00039 0.00000 0.08438 0.08407 5.12550 R15 2.10078 0.00044 0.00000 0.00034 0.00034 2.10112 R16 2.08832 -0.00082 0.00000 -0.00062 -0.00017 2.08815 R17 5.35709 0.00048 0.00000 -0.05713 -0.05721 5.29989 R18 2.64275 0.00151 0.00000 0.00298 0.00254 2.64530 R19 2.02949 0.00052 0.00000 -0.00080 -0.00080 2.02869 R20 2.67381 0.00137 0.00000 -0.00267 -0.00272 2.67108 R21 2.07277 0.00013 0.00000 0.00060 0.00060 2.07337 R22 2.07379 -0.00002 0.00000 0.00113 0.00113 2.07492 R23 2.75947 -0.00174 0.00000 -0.01407 -0.01395 2.74552 R24 2.74287 0.00063 0.00000 0.00179 0.00186 2.74473 R25 2.02469 0.00090 0.00000 0.00264 0.00264 2.02733 R26 2.64829 0.00347 0.00000 0.01838 0.01836 2.66665 A1 2.06681 -0.00030 0.00000 -0.00416 -0.00440 2.06241 A2 2.10620 0.00009 0.00000 0.00259 0.00271 2.10891 A3 2.09413 0.00018 0.00000 0.00148 0.00163 2.09577 A4 2.09078 -0.00001 0.00000 0.00583 0.00588 2.09665 A5 2.11671 -0.00009 0.00000 -0.01434 -0.01459 2.10212 A6 1.68221 0.00008 0.00000 0.01236 0.01252 1.69473 A7 2.01367 0.00014 0.00000 0.00131 0.00131 2.01499 A8 1.72822 0.00025 0.00000 -0.00949 -0.00930 1.71892 A9 1.63146 -0.00045 0.00000 0.01550 0.01527 1.64673 A10 2.09752 -0.00009 0.00000 -0.00019 -0.00019 2.09733 A11 2.07382 0.00000 0.00000 0.01174 0.01132 2.08515 A12 2.01958 0.00004 0.00000 -0.00172 -0.00159 2.01800 A13 2.05103 0.00050 0.00000 0.00804 0.00796 2.05898 A14 2.10208 -0.00027 0.00000 -0.00463 -0.00455 2.09753 A15 2.11372 -0.00023 0.00000 -0.00303 -0.00300 2.11072 A16 1.89158 0.00001 0.00000 -0.00839 -0.00808 1.88350 A17 1.93558 -0.00027 0.00000 -0.00042 -0.00012 1.93546 A18 1.95995 0.00057 0.00000 0.01142 0.01038 1.97033 A19 1.83344 0.00018 0.00000 0.00489 0.00461 1.83805 A20 1.90901 -0.00017 0.00000 -0.00085 -0.00039 1.90862 A21 1.92944 -0.00033 0.00000 -0.00722 -0.00687 1.92258 A22 1.41054 0.00031 0.00000 -0.03084 -0.03102 1.37952 A23 1.97078 -0.00076 0.00000 -0.00309 -0.00410 1.96668 A24 1.86361 0.00085 0.00000 0.01294 0.01320 1.87681 A25 1.94550 -0.00045 0.00000 -0.00289 -0.00276 1.94274 A26 1.90136 -0.00011 0.00000 0.00306 0.00334 1.90470 A27 1.92618 0.00104 0.00000 0.00358 0.00414 1.93031 A28 1.85087 -0.00057 0.00000 -0.01387 -0.01404 1.83683 A29 1.27694 0.00001 0.00000 0.03381 0.03360 1.31054 A30 1.79661 0.00005 0.00000 -0.03316 -0.03336 1.76325 A31 0.98245 -0.00041 0.00000 -0.01509 -0.01350 0.96895 A32 2.49201 0.00159 0.00000 0.03057 0.03081 2.52282 A33 2.27947 0.00065 0.00000 0.01664 0.01575 2.29522 A34 1.90299 -0.00157 0.00000 0.00083 0.00082 1.90380 A35 1.93941 0.00090 0.00000 0.00863 0.00832 1.94773 A36 2.03322 -0.00013 0.00000 -0.00311 -0.00311 2.03011 A37 1.88324 0.00025 0.00000 0.00366 0.00372 1.88697 A38 1.88117 0.00079 0.00000 0.00543 0.00548 1.88665 A39 1.89561 -0.00032 0.00000 0.00003 -0.00003 1.89558 A40 1.90022 0.00048 0.00000 -0.00091 -0.00095 1.89927 A41 1.86340 -0.00119 0.00000 -0.00542 -0.00544 1.85796 A42 0.90530 0.00024 0.00000 -0.00964 -0.00973 0.89557 A43 1.86161 -0.00002 0.00000 0.01311 0.01253 1.87414 A44 1.49570 0.00019 0.00000 0.02704 0.02693 1.52263 A45 1.79178 0.00047 0.00000 -0.00587 -0.00535 1.78643 A46 1.67560 -0.00017 0.00000 0.03427 0.03379 1.70939 A47 0.96528 0.00037 0.00000 0.01104 0.01176 0.97704 A48 2.59925 0.00100 0.00000 -0.02330 -0.02290 2.57635 A49 2.30383 0.00028 0.00000 0.00261 0.00186 2.30569 A50 1.91760 -0.00080 0.00000 -0.01089 -0.01083 1.90677 A51 1.95810 0.00029 0.00000 -0.01002 -0.01007 1.94804 A52 1.86177 0.00145 0.00000 0.00947 0.00924 1.87101 A53 1.86147 0.00219 0.00000 0.00909 0.00882 1.87029 D1 2.94064 -0.00014 0.00000 0.00588 0.00622 2.94687 D2 -0.58913 0.00001 0.00000 -0.01540 -0.01495 -0.60407 D3 1.12147 -0.00049 0.00000 0.00792 0.00785 1.12932 D4 -0.00946 -0.00005 0.00000 0.00624 0.00641 -0.00305 D5 2.74396 0.00011 0.00000 -0.01504 -0.01476 2.72919 D6 -1.82863 -0.00040 0.00000 0.00828 0.00803 -1.82060 D7 0.01508 -0.00001 0.00000 -0.00838 -0.00837 0.00671 D8 -2.93531 0.00000 0.00000 -0.01028 -0.01046 -2.94577 D9 2.96655 -0.00011 0.00000 -0.00861 -0.00843 2.95812 D10 0.01616 -0.00010 0.00000 -0.01050 -0.01051 0.00565 D11 -1.64369 -0.00002 0.00000 0.06498 0.06500 -1.57870 D12 2.63553 -0.00008 0.00000 0.06416 0.06417 2.69970 D13 0.46710 0.00014 0.00000 0.06547 0.06556 0.53266 D14 1.12583 0.00010 0.00000 0.04573 0.04594 1.17177 D15 -0.87813 0.00004 0.00000 0.04491 0.04511 -0.83302 D16 -3.04656 0.00026 0.00000 0.04622 0.04650 -3.00006 D17 2.90068 0.00019 0.00000 0.04303 0.04337 2.94405 D18 0.89672 0.00012 0.00000 0.04221 0.04254 0.93926 D19 -1.27171 0.00034 0.00000 0.04352 0.04393 -1.22778 D20 -2.52574 0.00038 0.00000 0.00123 0.00145 -2.52429 D21 -1.05121 0.00025 0.00000 0.03232 0.03247 -1.01873 D22 2.91626 -0.00010 0.00000 0.01815 0.01823 2.93449 D23 0.96505 -0.00044 0.00000 0.02274 0.02289 0.98794 D24 1.63513 0.00030 0.00000 -0.00580 -0.00566 1.62948 D25 3.10967 0.00018 0.00000 0.02529 0.02536 3.13503 D26 0.79395 -0.00018 0.00000 0.01112 0.01112 0.80507 D27 -1.15726 -0.00052 0.00000 0.01571 0.01578 -1.14148 D28 -0.39611 0.00022 0.00000 -0.00896 -0.00872 -0.40483 D29 1.07842 0.00010 0.00000 0.02213 0.02230 1.10072 D30 -1.23730 -0.00026 0.00000 0.00796 0.00805 -1.22924 D31 3.09468 -0.00060 0.00000 0.01255 0.01272 3.10740 D32 -2.96755 0.00015 0.00000 0.01297 0.01272 -2.95483 D33 -0.01851 0.00013 0.00000 0.01470 0.01465 -0.00386 D34 0.64123 0.00024 0.00000 -0.01000 -0.01035 0.63088 D35 -2.69292 0.00022 0.00000 -0.00827 -0.00842 -2.70133 D36 -0.70600 0.00016 0.00000 0.06362 0.06362 -0.64237 D37 1.38323 0.00014 0.00000 0.07411 0.07407 1.45730 D38 -2.88598 -0.00028 0.00000 0.06352 0.06345 -2.82253 D39 2.88244 0.00028 0.00000 0.04145 0.04140 2.92384 D40 -1.31151 0.00026 0.00000 0.05194 0.05184 -1.25967 D41 0.70246 -0.00017 0.00000 0.04136 0.04123 0.74368 D42 -0.70081 -0.00004 0.00000 -0.01053 -0.01011 -0.71092 D43 -2.74081 -0.00001 0.00000 -0.00319 -0.00312 -2.74393 D44 1.48488 0.00026 0.00000 -0.00133 -0.00180 1.48308 D45 0.15394 -0.00008 0.00000 -0.08335 -0.08339 0.07055 D46 -1.91341 -0.00059 0.00000 -0.09965 -0.09960 -2.01301 D47 2.34440 -0.00043 0.00000 -0.08671 -0.08692 2.25748 D48 2.25469 0.00018 0.00000 -0.08709 -0.08712 2.16757 D49 0.18733 -0.00033 0.00000 -0.10339 -0.10332 0.08401 D50 -1.83804 -0.00017 0.00000 -0.09046 -0.09065 -1.92869 D51 -2.01788 0.00011 0.00000 -0.08575 -0.08565 -2.10354 D52 2.19795 -0.00040 0.00000 -0.10205 -0.10186 2.09609 D53 0.17257 -0.00024 0.00000 -0.08912 -0.08918 0.08339 D54 0.55755 0.00053 0.00000 0.02051 0.02066 0.57821 D55 -1.30117 0.00045 0.00000 0.02957 0.03031 -1.27086 D56 2.56995 0.00013 0.00000 0.06438 0.06396 2.63391 D57 1.26089 -0.00006 0.00000 0.03893 0.03891 1.29980 D58 0.74278 -0.00060 0.00000 -0.00932 -0.00951 0.73327 D59 -1.46192 -0.00007 0.00000 -0.00582 -0.00520 -1.46712 D60 2.76457 -0.00016 0.00000 -0.00339 -0.00328 2.76129 D61 1.17905 -0.00031 0.00000 0.03316 0.03269 1.21173 D62 -2.82643 0.00057 0.00000 0.08029 0.08072 -2.74571 D63 -1.41859 0.00025 0.00000 0.04743 0.04766 -1.37093 D64 -0.83012 -0.00068 0.00000 -0.04081 -0.04058 -0.87070 D65 0.07628 -0.00047 0.00000 -0.04203 -0.04195 0.03433 D66 0.90554 -0.00030 0.00000 0.01139 0.01113 0.91667 D67 -2.76004 -0.00084 0.00000 -0.03559 -0.03560 -2.79564 D68 -1.81484 0.00002 0.00000 0.01350 0.01409 -1.80075 D69 -0.90844 0.00023 0.00000 0.01227 0.01272 -0.89572 D70 -0.07918 0.00039 0.00000 0.06569 0.06581 -0.01338 D71 2.53842 -0.00014 0.00000 0.01871 0.01908 2.55750 D72 1.97398 -0.00008 0.00000 -0.03507 -0.03458 1.93939 D73 2.88038 0.00013 0.00000 -0.03629 -0.03595 2.84443 D74 -2.57355 0.00030 0.00000 0.01713 0.01713 -2.55642 D75 0.04406 -0.00024 0.00000 -0.02985 -0.02960 0.01446 D76 2.43966 0.00011 0.00000 0.00866 0.00821 2.44786 D77 -0.13914 0.00034 0.00000 0.02853 0.02867 -0.11048 D78 -2.76777 0.00015 0.00000 -0.01382 -0.01326 -2.78103 D79 -2.17052 -0.00008 0.00000 -0.00533 -0.00531 -2.17583 D80 1.89404 0.00012 0.00000 -0.00391 -0.00390 1.89014 D81 -0.15244 0.00036 0.00000 0.00004 0.00011 -0.15233 D82 2.19770 -0.00025 0.00000 -0.01306 -0.01311 2.18459 D83 -1.86520 0.00044 0.00000 -0.01389 -0.01393 -1.87913 D84 0.17823 -0.00033 0.00000 -0.01724 -0.01735 0.16088 D85 -1.90626 0.00010 0.00000 0.01085 0.01104 -1.89523 D86 -2.45479 0.00034 0.00000 0.00300 0.00350 -2.45129 D87 0.06916 -0.00002 0.00000 0.01852 0.01835 0.08752 D88 2.79753 -0.00037 0.00000 -0.01431 -0.01415 2.78338 Item Value Threshold Converged? Maximum Force 0.003474 0.000450 NO RMS Force 0.000635 0.000300 NO Maximum Displacement 0.140034 0.001800 NO RMS Displacement 0.032368 0.001200 NO Predicted change in Energy=-4.220566D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.614590 -1.346746 -1.652527 2 6 0 -2.227686 -1.339276 -1.672645 3 6 0 -3.515006 1.039478 -1.441324 4 6 0 -4.284248 -0.114199 -1.528346 5 1 0 -4.164923 -2.277895 -1.552020 6 1 0 -1.674668 -2.273279 -1.584375 7 1 0 -3.978641 1.987501 -1.171284 8 1 0 -5.350855 -0.090401 -1.326709 9 6 0 -1.477644 -0.199490 -2.321449 10 1 0 -1.311333 -0.462889 -3.387647 11 1 0 -0.466806 -0.093829 -1.885635 12 6 0 -2.235068 1.141527 -2.238323 13 1 0 -2.505249 1.471686 -3.265087 14 1 0 -1.577129 1.935680 -1.841503 15 6 0 -2.584528 0.632015 0.428138 16 6 0 -3.833887 -0.904780 1.609795 17 6 0 -1.935567 -0.604911 0.336548 18 1 0 -2.205557 1.636417 0.422215 19 1 0 -3.843084 -0.999326 2.702856 20 1 0 -4.702662 -1.315180 1.078373 21 1 0 -0.901370 -0.868269 0.226938 22 8 0 -2.634877 -1.555591 1.110152 23 8 0 -3.705282 0.503837 1.279841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387071 0.000000 3 C 2.397621 2.714622 0.000000 4 C 1.408202 2.398142 1.389344 0.000000 5 H 1.086281 2.156025 3.382249 2.167113 0.000000 6 H 2.150909 1.089028 3.792317 3.387429 2.490470 7 H 3.388411 3.792710 1.089324 2.153609 4.286404 8 H 2.167758 3.381352 2.158727 1.085759 2.498465 9 C 2.515987 1.510835 2.541752 2.917758 3.483283 10 H 3.016097 2.132835 3.301735 3.523749 3.847954 11 H 3.395980 2.167302 3.282274 3.834180 4.307843 12 C 2.904779 2.544490 1.511246 2.506005 3.985951 13 H 3.431406 3.242595 2.128972 2.948922 4.443926 14 H 3.867981 3.343213 2.172255 3.410069 4.953251 15 C 3.050523 2.902863 2.127605 2.696982 3.858270 16 C 3.299420 3.680093 3.631963 3.267381 3.462962 17 C 2.706632 2.159047 2.891276 3.038903 3.366837 18 H 3.897331 3.639187 2.354522 3.345191 4.801933 19 H 4.375188 4.676547 4.630182 4.345244 4.454468 20 H 2.939849 3.700566 3.647439 2.900415 2.852184 21 H 3.335100 2.364186 3.640562 3.885036 3.975237 22 O 2.938681 2.820737 3.744201 3.429243 3.154349 23 O 3.468669 3.781208 2.779902 2.933102 3.996091 6 7 8 9 10 6 H 0.000000 7 H 4.861397 0.000000 8 H 4.283188 2.494955 0.000000 9 C 2.209683 3.515792 4.000396 0.000000 10 H 2.580952 4.246317 4.550159 1.110773 0.000000 11 H 2.509918 4.144299 4.915927 1.105844 1.762234 12 C 3.521732 2.212305 3.472293 1.542377 2.179079 13 H 4.188009 2.611697 3.780859 2.176983 2.276629 14 H 4.217934 2.493820 4.314049 2.190707 2.866067 15 C 3.649492 2.517746 3.354688 3.078444 4.168939 16 C 4.091179 4.015052 3.404036 4.637240 5.615423 17 C 2.557629 3.628817 3.833449 2.727454 3.778818 18 H 4.426508 2.409632 3.991683 3.380548 4.440920 19 H 4.970446 4.893718 4.397375 5.610587 6.617534 20 H 4.144506 4.061140 2.775726 4.817084 5.672111 21 H 2.419276 4.424934 4.776694 2.696967 3.660276 22 O 2.949161 4.423138 3.932125 3.867051 4.814141 23 O 4.476550 2.878193 3.139288 4.292590 5.333947 11 12 13 14 15 11 H 0.000000 12 C 2.185690 0.000000 13 H 2.917014 1.111867 0.000000 14 H 2.313800 1.105001 1.761615 0.000000 15 C 3.219494 2.737104 3.788303 2.804579 0.000000 16 C 4.920661 4.642371 5.583668 5.007258 2.306285 17 C 2.712298 3.125653 4.196256 3.365559 1.399831 18 H 3.367964 2.706335 3.703127 2.368312 1.073535 19 H 5.768312 5.619984 6.596366 5.865152 3.069134 20 H 5.312204 4.808836 5.609001 5.372404 2.949723 21 H 2.291630 3.448991 4.499117 3.549258 2.263704 22 O 3.976433 4.318168 5.322022 4.692554 2.292007 23 O 4.567841 3.865961 4.799289 4.040049 1.413477 16 17 18 19 20 16 C 0.000000 17 C 2.305363 0.000000 18 H 3.243376 2.259156 0.000000 19 H 1.097181 3.064898 3.850969 0.000000 20 H 1.098001 2.951542 3.921479 1.864828 0.000000 21 H 3.242419 1.072816 2.830634 3.847210 3.921031 22 O 1.452867 1.411130 3.293401 2.075067 2.081956 23 O 1.452450 2.291510 2.065777 2.074479 2.084269 21 22 23 21 H 0.000000 22 O 2.063376 0.000000 23 O 3.294420 2.327188 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 -0.614839 -0.725406 1.445687 2 6 0 -1.013992 -1.361456 0.279461 3 6 0 -0.968063 1.352674 0.303146 4 6 0 -0.586273 0.682446 1.458701 5 1 0 -0.166027 -1.286609 2.260319 6 1 0 -0.877265 -2.436169 0.168647 7 1 0 -0.796672 2.424385 0.209936 8 1 0 -0.111422 1.211185 2.279569 9 6 0 -2.076680 -0.747879 -0.601924 10 1 0 -3.062887 -1.134709 -0.267897 11 1 0 -1.967675 -1.090292 -1.647754 12 6 0 -2.086417 0.793440 -0.545622 13 1 0 -3.046818 1.135822 -0.102168 14 1 0 -2.068727 1.219815 -1.564896 15 6 0 0.618315 0.697691 -0.954274 16 6 0 2.403571 0.002663 0.329762 17 6 0 0.626887 -0.702105 -0.959189 18 1 0 0.288799 1.409701 -1.687035 19 1 0 3.450622 0.002464 0.001906 20 1 0 2.233129 0.003164 1.414454 21 1 0 0.299670 -1.420912 -1.685261 22 8 0 1.751099 -1.162981 -0.241534 23 8 0 1.750179 1.164199 -0.247754 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9530316 1.0807479 0.9938627 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.0974244634 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex2\exo\endo ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999966 0.006274 -0.000281 -0.005368 Ang= 0.95 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.608192255999E-02 A.U. after 16 cycles NFock= 15 Conv=0.39D-08 -V/T= 0.9998 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 0.000054890 0.000002975 -0.000008727 2 6 0.000262079 0.000592631 -0.000373721 3 6 0.000027073 -0.000186211 -0.000787176 4 6 0.000101124 0.000302316 0.000068423 5 1 -0.000024507 0.000002857 -0.000016006 6 1 0.000062437 0.000114838 0.000082655 7 1 -0.000022579 -0.000017903 -0.000109322 8 1 0.000002119 0.000001851 0.000057609 9 6 0.000017761 -0.000226163 0.000328246 10 1 -0.000281961 -0.000019202 0.000010100 11 1 0.000400750 -0.000222610 -0.000209498 12 6 -0.000633873 -0.000213897 0.000135652 13 1 -0.000094900 0.000022868 0.000166035 14 1 0.000073734 -0.000199517 0.000384862 15 6 0.000129945 -0.001011982 0.000303818 16 6 -0.000042961 0.000192104 -0.000126691 17 6 -0.000834669 0.000355325 0.000755009 18 1 -0.000060790 -0.000017676 0.000120503 19 1 0.000053849 0.000082750 -0.000026444 20 1 -0.000041005 0.000077278 0.000034362 21 1 -0.000132695 0.000010320 -0.000022739 22 8 0.000786079 0.000044220 -0.000535550 23 8 0.000198098 0.000312829 -0.000231401 ------------------------------------------------------------------- Cartesian Forces: Max 0.001011982 RMS 0.000301902 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000721280 RMS 0.000151777 Search for a saddle point. Step number 59 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 19 27 30 31 32 35 36 39 40 46 47 48 51 53 54 55 56 57 58 59 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.19658 0.00018 0.00186 0.00299 0.00439 Eigenvalues --- 0.00727 0.01061 0.01159 0.01370 0.01522 Eigenvalues --- 0.01915 0.01962 0.02148 0.02238 0.02443 Eigenvalues --- 0.02600 0.02962 0.03071 0.03374 0.03640 Eigenvalues --- 0.03835 0.04106 0.04360 0.04842 0.05064 Eigenvalues --- 0.05707 0.05801 0.06106 0.06313 0.07207 Eigenvalues --- 0.07516 0.07946 0.08400 0.08866 0.09904 Eigenvalues --- 0.10274 0.10663 0.11446 0.13947 0.17722 Eigenvalues --- 0.19416 0.20184 0.21919 0.22615 0.22983 Eigenvalues --- 0.23720 0.23967 0.24823 0.26358 0.26946 Eigenvalues --- 0.27652 0.27911 0.28158 0.28475 0.28647 Eigenvalues --- 0.28920 0.33260 0.36401 0.44710 0.46150 Eigenvalues --- 0.49858 0.56014 0.67665 Eigenvectors required to have negative eigenvalues: R6 R18 R7 A29 D58 1 -0.55620 0.20960 0.20438 -0.19387 -0.18034 R2 D38 D36 R1 D60 1 -0.16345 -0.15754 -0.14465 0.14390 -0.14247 RFO step: Lambda0=4.069069022D-06 Lambda=-3.12865610D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.983 Iteration 1 RMS(Cart)= 0.05496418 RMS(Int)= 0.00228642 Iteration 2 RMS(Cart)= 0.00275099 RMS(Int)= 0.00091412 Iteration 3 RMS(Cart)= 0.00000540 RMS(Int)= 0.00091411 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00091411 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62118 0.00010 0.00000 0.00866 0.00885 2.63003 R2 2.66112 0.00002 0.00000 -0.00379 -0.00272 2.65840 R3 2.05277 0.00001 0.00000 -0.00124 -0.00124 2.05154 R4 2.05796 -0.00006 0.00000 0.00159 0.00159 2.05956 R5 2.85506 -0.00056 0.00000 -0.00680 -0.00623 2.84883 R6 4.08001 0.00018 0.00000 -0.10196 -0.10237 3.97763 R7 2.62548 -0.00043 0.00000 -0.00631 -0.00550 2.61998 R8 2.05852 -0.00003 0.00000 -0.00077 -0.00077 2.05775 R9 2.85584 -0.00058 0.00000 -0.00940 -0.00946 2.84638 R10 2.05179 0.00001 0.00000 0.00095 0.00095 2.05274 R11 2.09906 -0.00005 0.00000 0.00101 0.00101 2.10007 R12 2.08974 0.00016 0.00000 0.00098 0.00343 2.09317 R13 2.91467 -0.00010 0.00000 -0.00044 0.00007 2.91474 R14 5.12550 0.00009 0.00000 0.12485 0.12366 5.24916 R15 2.10112 -0.00012 0.00000 -0.00299 -0.00299 2.09813 R16 2.08815 0.00019 0.00000 0.00240 0.00308 2.09123 R17 5.29989 -0.00012 0.00000 -0.16797 -0.16854 5.13135 R18 2.64530 -0.00059 0.00000 -0.00109 -0.00301 2.64228 R19 2.02869 -0.00004 0.00000 -0.00119 -0.00119 2.02750 R20 2.67108 -0.00055 0.00000 -0.01365 -0.01377 2.65731 R21 2.07337 -0.00003 0.00000 -0.00095 -0.00095 2.07242 R22 2.07492 -0.00001 0.00000 -0.00103 -0.00103 2.07389 R23 2.74552 0.00024 0.00000 0.00411 0.00444 2.74996 R24 2.74473 -0.00022 0.00000 0.00305 0.00330 2.74803 R25 2.02733 -0.00013 0.00000 0.00273 0.00273 2.03006 R26 2.66665 -0.00072 0.00000 -0.00346 -0.00359 2.66306 A1 2.06241 0.00007 0.00000 -0.00307 -0.00392 2.05849 A2 2.10891 -0.00001 0.00000 0.00092 0.00136 2.11027 A3 2.09577 -0.00004 0.00000 0.00306 0.00349 2.09926 A4 2.09665 0.00004 0.00000 -0.00635 -0.00606 2.09060 A5 2.10212 -0.00002 0.00000 -0.01228 -0.01347 2.08865 A6 1.69473 0.00005 0.00000 0.02594 0.02632 1.72105 A7 2.01499 -0.00004 0.00000 -0.00024 -0.00065 2.01434 A8 1.71892 -0.00013 0.00000 -0.00894 -0.00864 1.71027 A9 1.64673 0.00012 0.00000 0.03042 0.02997 1.67670 A10 2.09733 -0.00001 0.00000 -0.00107 -0.00081 2.09652 A11 2.08515 0.00007 0.00000 0.02175 0.02041 2.10555 A12 2.01800 -0.00004 0.00000 -0.00437 -0.00410 2.01389 A13 2.05898 -0.00016 0.00000 -0.00096 -0.00118 2.05781 A14 2.09753 0.00009 0.00000 0.00072 0.00088 2.09841 A15 2.11072 0.00007 0.00000 0.00009 0.00016 2.11088 A16 1.88350 0.00001 0.00000 -0.00665 -0.00585 1.87765 A17 1.93546 0.00002 0.00000 0.00311 0.00382 1.93928 A18 1.97033 -0.00016 0.00000 -0.00733 -0.01014 1.96019 A19 1.83805 -0.00002 0.00000 0.00207 0.00136 1.83941 A20 1.90862 -0.00001 0.00000 -0.00471 -0.00450 1.90412 A21 1.92258 0.00017 0.00000 0.01354 0.01529 1.93787 A22 1.37952 -0.00002 0.00000 -0.06635 -0.06650 1.31302 A23 1.96668 0.00024 0.00000 0.01039 0.00753 1.97421 A24 1.87681 -0.00028 0.00000 -0.00494 -0.00391 1.87290 A25 1.94274 0.00011 0.00000 -0.00741 -0.00653 1.93621 A26 1.90470 0.00008 0.00000 0.00317 0.00341 1.90811 A27 1.93031 -0.00030 0.00000 -0.01350 -0.01206 1.91825 A28 1.83683 0.00015 0.00000 0.01299 0.01240 1.84922 A29 1.31054 0.00016 0.00000 0.06705 0.06710 1.37764 A30 1.76325 -0.00004 0.00000 -0.06267 -0.06426 1.69899 A31 0.96895 0.00009 0.00000 0.01169 0.01432 0.98327 A32 2.52282 -0.00032 0.00000 0.05777 0.05932 2.58214 A33 2.29522 -0.00009 0.00000 0.00899 0.00864 2.30386 A34 1.90380 0.00035 0.00000 0.00645 0.00679 1.91059 A35 1.94773 -0.00024 0.00000 -0.00100 -0.00141 1.94632 A36 2.03011 0.00003 0.00000 0.00367 0.00366 2.03377 A37 1.88697 -0.00002 0.00000 -0.00431 -0.00408 1.88288 A38 1.88665 -0.00010 0.00000 -0.00243 -0.00225 1.88440 A39 1.89558 0.00009 0.00000 0.00789 0.00768 1.90327 A40 1.89927 -0.00006 0.00000 -0.00629 -0.00647 1.89280 A41 1.85796 0.00006 0.00000 0.00133 0.00129 1.85925 A42 0.89557 -0.00011 0.00000 -0.01448 -0.01482 0.88075 A43 1.87414 0.00002 0.00000 0.01904 0.01853 1.89267 A44 1.52263 -0.00007 0.00000 0.02913 0.02822 1.55085 A45 1.78643 -0.00002 0.00000 -0.01081 -0.00847 1.77796 A46 1.70939 0.00010 0.00000 0.06895 0.06845 1.77784 A47 0.97704 -0.00006 0.00000 -0.02473 -0.02195 0.95509 A48 2.57635 -0.00020 0.00000 -0.05777 -0.05750 2.51885 A49 2.30569 0.00000 0.00000 -0.01936 -0.01951 2.28619 A50 1.90677 0.00010 0.00000 -0.00025 -0.00027 1.90650 A51 1.94804 -0.00007 0.00000 -0.00296 -0.00395 1.94408 A52 1.87101 -0.00020 0.00000 -0.00690 -0.00779 1.86323 A53 1.87029 -0.00030 0.00000 -0.00368 -0.00442 1.86587 D1 2.94687 0.00007 0.00000 0.02065 0.02096 2.96782 D2 -0.60407 0.00001 0.00000 -0.03249 -0.03183 -0.63590 D3 1.12932 0.00018 0.00000 0.01668 0.01642 1.14574 D4 -0.00305 0.00000 0.00000 0.01495 0.01502 0.01196 D5 2.72919 -0.00006 0.00000 -0.03820 -0.03777 2.69143 D6 -1.82060 0.00011 0.00000 0.01097 0.01048 -1.81012 D7 0.00671 -0.00002 0.00000 -0.00926 -0.00951 -0.00280 D8 -2.94577 -0.00002 0.00000 -0.00838 -0.00869 -2.95446 D9 2.95812 0.00005 0.00000 -0.00384 -0.00384 2.95428 D10 0.00565 0.00004 0.00000 -0.00296 -0.00302 0.00262 D11 -1.57870 0.00013 0.00000 0.12686 0.12694 -1.45176 D12 2.69970 0.00014 0.00000 0.12652 0.12663 2.82633 D13 0.53266 0.00002 0.00000 0.11177 0.11114 0.64380 D14 1.17177 0.00009 0.00000 0.07488 0.07532 1.24709 D15 -0.83302 0.00010 0.00000 0.07453 0.07500 -0.75801 D16 -3.00006 -0.00002 0.00000 0.05978 0.05952 -2.94054 D17 2.94405 0.00000 0.00000 0.08006 0.08060 3.02464 D18 0.93926 0.00001 0.00000 0.07972 0.08028 1.01954 D19 -1.22778 -0.00011 0.00000 0.06497 0.06480 -1.16298 D20 -2.52429 -0.00008 0.00000 -0.01681 -0.01629 -2.54058 D21 -1.01873 0.00000 0.00000 0.05409 0.05468 -0.96405 D22 2.93449 0.00002 0.00000 0.05924 0.05937 2.99386 D23 0.98794 0.00011 0.00000 0.05635 0.05770 1.04564 D24 1.62948 -0.00010 0.00000 -0.01465 -0.01456 1.61492 D25 3.13503 -0.00002 0.00000 0.05625 0.05642 -3.09174 D26 0.80507 -0.00001 0.00000 0.06140 0.06111 0.86618 D27 -1.14148 0.00009 0.00000 0.05850 0.05943 -1.08204 D28 -0.40483 -0.00006 0.00000 -0.01921 -0.01861 -0.42344 D29 1.10072 0.00001 0.00000 0.05169 0.05237 1.15309 D30 -1.22924 0.00003 0.00000 0.05684 0.05706 -1.17218 D31 3.10740 0.00012 0.00000 0.05395 0.05538 -3.12040 D32 -2.95483 -0.00003 0.00000 0.01139 0.01133 -2.94350 D33 -0.00386 -0.00002 0.00000 0.01057 0.01058 0.00673 D34 0.63088 -0.00009 0.00000 -0.02899 -0.02946 0.60142 D35 -2.70133 -0.00008 0.00000 -0.02981 -0.03020 -2.73154 D36 -0.64237 0.00004 0.00000 0.10746 0.10822 -0.53415 D37 1.45730 0.00011 0.00000 0.11444 0.11445 1.57174 D38 -2.82253 0.00018 0.00000 0.12322 0.12357 -2.69896 D39 2.92384 -0.00002 0.00000 0.06843 0.06883 2.99267 D40 -1.25967 0.00005 0.00000 0.07540 0.07505 -1.18462 D41 0.74368 0.00012 0.00000 0.08418 0.08417 0.82786 D42 -0.71092 -0.00002 0.00000 -0.01679 -0.01501 -0.72593 D43 -2.74393 -0.00003 0.00000 -0.01166 -0.01077 -2.75470 D44 1.48308 -0.00009 0.00000 -0.01408 -0.01401 1.46906 D45 0.07055 -0.00012 0.00000 -0.14078 -0.14057 -0.07002 D46 -2.01301 0.00002 0.00000 -0.14330 -0.14278 -2.15579 D47 2.25748 -0.00004 0.00000 -0.15323 -0.15290 2.10459 D48 2.16757 -0.00022 0.00000 -0.15723 -0.15746 2.01011 D49 0.08401 -0.00008 0.00000 -0.15975 -0.15967 -0.07566 D50 -1.92869 -0.00013 0.00000 -0.16968 -0.16978 -2.09847 D51 -2.10354 -0.00016 0.00000 -0.14982 -0.14978 -2.25332 D52 2.09609 -0.00002 0.00000 -0.15234 -0.15199 1.94410 D53 0.08339 -0.00007 0.00000 -0.16227 -0.16210 -0.07871 D54 0.57821 -0.00008 0.00000 0.03427 0.03452 0.61273 D55 -1.27086 -0.00004 0.00000 0.06329 0.06449 -1.20636 D56 2.63391 0.00001 0.00000 0.13343 0.13469 2.76860 D57 1.29980 0.00006 0.00000 0.12186 0.11914 1.41894 D58 0.73327 0.00024 0.00000 -0.01283 -0.01445 0.71882 D59 -1.46712 0.00008 0.00000 -0.01066 -0.01045 -1.47757 D60 2.76129 0.00005 0.00000 -0.01495 -0.01532 2.74597 D61 1.21173 0.00009 0.00000 0.06283 0.06108 1.27282 D62 -2.74571 -0.00003 0.00000 0.11744 0.11684 -2.62887 D63 -1.37093 -0.00005 0.00000 0.07722 0.07743 -1.29350 D64 -0.87070 0.00018 0.00000 -0.07046 -0.06946 -0.94016 D65 0.03433 0.00008 0.00000 -0.06708 -0.06688 -0.03255 D66 0.91667 0.00010 0.00000 -0.01952 -0.02103 0.89564 D67 -2.79564 0.00014 0.00000 -0.06714 -0.06861 -2.86425 D68 -1.80075 0.00004 0.00000 -0.02299 -0.02089 -1.82164 D69 -0.89572 -0.00005 0.00000 -0.01960 -0.01831 -0.91402 D70 -0.01338 -0.00003 0.00000 0.02796 0.02754 0.01417 D71 2.55750 0.00001 0.00000 -0.01966 -0.02004 2.53746 D72 1.93939 0.00006 0.00000 -0.05123 -0.04922 1.89018 D73 2.84443 -0.00004 0.00000 -0.04784 -0.04664 2.79779 D74 -2.55642 -0.00002 0.00000 -0.00029 -0.00078 -2.55721 D75 0.01446 0.00002 0.00000 -0.04791 -0.04837 -0.03391 D76 2.44786 0.00003 0.00000 0.00081 -0.00006 2.44780 D77 -0.11048 -0.00004 0.00000 0.02552 0.02602 -0.08446 D78 -2.78103 -0.00004 0.00000 0.00018 0.00080 -2.78023 D79 -2.17583 0.00007 0.00000 -0.02968 -0.02959 -2.20541 D80 1.89014 -0.00002 0.00000 -0.03662 -0.03653 1.85360 D81 -0.15233 -0.00002 0.00000 -0.03393 -0.03353 -0.18585 D82 2.18459 -0.00002 0.00000 0.00007 -0.00009 2.18450 D83 -1.87913 -0.00009 0.00000 -0.00119 -0.00132 -1.88045 D84 0.16088 0.00001 0.00000 0.00558 0.00508 0.16596 D85 -1.89523 -0.00006 0.00000 0.03428 0.03354 -1.86169 D86 -2.45129 -0.00011 0.00000 -0.01891 -0.01534 -2.46664 D87 0.08752 0.00000 0.00000 0.05053 0.05030 0.13782 D88 2.78338 0.00004 0.00000 0.00729 0.00685 2.79024 Item Value Threshold Converged? Maximum Force 0.000721 0.000450 NO RMS Force 0.000152 0.000300 YES Maximum Displacement 0.232666 0.001800 NO RMS Displacement 0.054990 0.001200 NO Predicted change in Energy=-2.442198D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.628965 -1.332049 -1.620941 2 6 0 -2.237237 -1.324482 -1.617758 3 6 0 -3.523089 1.055003 -1.488774 4 6 0 -4.295054 -0.094693 -1.555652 5 1 0 -4.181886 -2.258415 -1.499661 6 1 0 -1.691055 -2.260644 -1.503289 7 1 0 -3.986698 2.011531 -1.252435 8 1 0 -5.366588 -0.058949 -1.380999 9 6 0 -1.495299 -0.226300 -2.336218 10 1 0 -1.434454 -0.508655 -3.409334 11 1 0 -0.445353 -0.161064 -1.989424 12 6 0 -2.204818 1.137653 -2.212714 13 1 0 -2.409859 1.538425 -3.227636 14 1 0 -1.532064 1.869733 -1.726818 15 6 0 -2.619167 0.643699 0.438453 16 6 0 -3.805136 -0.946543 1.598635 17 6 0 -1.930712 -0.567747 0.322314 18 1 0 -2.283929 1.662887 0.438043 19 1 0 -3.821934 -1.041681 2.691049 20 1 0 -4.650061 -1.388252 1.055126 21 1 0 -0.882147 -0.774752 0.214143 22 8 0 -2.567478 -1.541651 1.117276 23 8 0 -3.737676 0.469026 1.272597 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391752 0.000000 3 C 2.393051 2.707767 0.000000 4 C 1.406764 2.398092 1.386435 0.000000 5 H 1.085627 2.160517 3.378294 2.167403 0.000000 6 H 2.152121 1.089870 3.788149 3.387462 2.490834 7 H 3.382794 3.784582 1.088915 2.150163 4.281549 8 H 2.167415 3.383853 2.156616 1.086263 2.501050 9 C 2.507356 1.507535 2.543979 2.909507 3.470889 10 H 2.948255 2.125978 3.239749 3.433735 3.775830 11 H 3.412092 2.168531 3.346928 3.874630 4.312821 12 C 2.911669 2.533206 1.506239 2.513860 3.993810 13 H 3.508177 3.289033 2.120523 3.002760 4.532325 14 H 3.828787 3.272946 2.164401 3.394463 4.910679 15 C 3.027272 2.871866 2.168051 2.707447 3.823695 16 C 3.247356 3.598101 3.690235 3.303815 3.385616 17 C 2.691554 2.104872 2.906721 3.056248 3.353467 18 H 3.875329 3.626689 2.370161 3.332946 4.767971 19 H 4.326061 4.599680 4.685756 4.376653 4.378591 20 H 2.864808 3.601401 3.702834 2.935214 2.739217 21 H 3.350093 2.344000 3.636276 3.904176 4.003331 22 O 2.944235 2.763446 3.800960 3.496104 3.157281 23 O 3.410022 3.717815 2.831005 2.937251 3.914292 6 7 8 9 10 6 H 0.000000 7 H 4.856376 0.000000 8 H 4.286252 2.491488 0.000000 9 C 2.206955 3.519878 3.990906 0.000000 10 H 2.601600 4.185391 4.447252 1.111308 0.000000 11 H 2.489245 4.219532 4.959754 1.107659 1.765018 12 C 3.509368 2.204743 3.481435 1.542413 2.176164 13 H 4.233554 2.571317 3.834569 2.178370 2.274854 14 H 4.139476 2.504072 4.306156 2.183134 2.914981 15 C 3.614826 2.569086 3.369338 3.117495 4.187712 16 C 3.977202 4.112392 3.479105 4.619218 5.558025 17 C 2.501232 3.655078 3.868513 2.715505 3.764966 18 H 4.417507 2.424601 3.971954 3.447823 4.498834 19 H 4.859937 4.990022 4.464671 5.599241 6.572583 20 H 4.007776 4.162140 2.866210 4.775339 5.571823 21 H 2.410764 4.421817 4.813218 2.679757 3.674975 22 O 2.855246 4.500535 4.034203 3.847901 4.779229 23 O 4.398330 2.969364 3.158114 4.305263 5.308595 11 12 13 14 15 11 H 0.000000 12 C 2.198236 0.000000 13 H 2.877623 1.110282 0.000000 14 H 2.318197 1.106632 1.769956 0.000000 15 C 3.356739 2.728435 3.779491 2.715391 0.000000 16 C 4.977880 4.629392 5.604887 4.914968 2.298133 17 C 2.777735 3.067555 4.155441 3.209233 1.398235 18 H 3.549613 2.703449 3.669952 2.301024 1.072906 19 H 5.838117 5.604592 6.609216 5.765188 3.059632 20 H 5.334307 4.799810 5.650308 5.298639 2.938305 21 H 2.328757 3.361010 4.419336 3.344103 2.253788 22 O 4.007620 4.289408 5.328224 4.560537 2.288936 23 O 4.677306 3.865761 4.812361 3.977839 1.406190 16 17 18 19 20 16 C 0.000000 17 C 2.299119 0.000000 18 H 3.235764 2.261390 0.000000 19 H 1.096677 3.067938 3.841378 0.000000 20 H 1.097455 2.933445 3.910091 1.866052 0.000000 21 H 3.238858 1.074263 2.820852 3.853397 3.909067 22 O 1.455217 1.409228 3.287981 2.073738 2.089149 23 O 1.454196 2.289773 2.057952 2.073967 2.080678 21 22 23 21 H 0.000000 22 O 2.060128 0.000000 23 O 3.289584 2.331589 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 -0.577024 -0.620577 1.482858 2 6 0 -0.941451 -1.336787 0.346544 3 6 0 -1.037328 1.366852 0.231883 4 6 0 -0.629226 0.783890 1.421761 5 1 0 -0.102337 -1.114573 2.325014 6 1 0 -0.759622 -2.410456 0.301918 7 1 0 -0.917132 2.438236 0.078835 8 1 0 -0.192505 1.382476 2.216076 9 6 0 -2.064980 -0.834173 -0.523929 10 1 0 -3.019939 -1.177462 -0.070928 11 1 0 -2.031324 -1.300952 -1.527868 12 6 0 -2.080764 0.704566 -0.629150 13 1 0 -3.070565 1.085229 -0.300337 14 1 0 -1.973158 1.011042 -1.687037 15 6 0 0.625511 0.674688 -0.974899 16 6 0 2.393949 0.012772 0.335028 17 6 0 0.618188 -0.722694 -0.926603 18 1 0 0.299557 1.368839 -1.725257 19 1 0 3.443368 0.012855 0.016565 20 1 0 2.209968 0.039285 1.416627 21 1 0 0.289657 -1.450850 -1.644862 22 8 0 1.756755 -1.168983 -0.226307 23 8 0 1.741093 1.162122 -0.271156 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9528773 1.0849954 0.9979292 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.4300397475 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex2\exo\endo ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999555 0.028805 0.000726 -0.007708 Ang= 3.42 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.596233401552E-02 A.U. after 16 cycles NFock= 15 Conv=0.75D-08 -V/T= 0.9998 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 -0.000534888 -0.000119689 -0.000460202 2 6 -0.000665226 -0.002181922 0.001748752 3 6 -0.000298560 0.001121719 0.003197572 4 6 -0.000310147 -0.001774397 0.000086159 5 1 0.000111630 -0.000003220 0.000052290 6 1 0.000027190 -0.000334405 0.000159635 7 1 -0.000078691 0.000121804 0.000181017 8 1 0.000006312 -0.000014220 -0.000185679 9 6 0.000453726 0.000788542 -0.000926624 10 1 0.000375392 -0.000015152 -0.000197479 11 1 -0.001273191 0.000766625 -0.000353579 12 6 0.002349370 0.000625035 -0.000831645 13 1 0.000880367 0.000405860 -0.000629410 14 1 -0.000300518 0.000677874 -0.000782664 15 6 -0.000495634 0.004615155 -0.001715148 16 6 0.000283551 -0.000816004 0.000984720 17 6 0.003371370 -0.001646397 -0.003102952 18 1 0.000161633 0.000121543 -0.000363771 19 1 -0.000088594 -0.000247542 0.000134509 20 1 0.000109031 -0.000412355 0.000015242 21 1 0.000662770 0.000062039 0.000487091 22 8 -0.003702282 -0.000743838 0.001611292 23 8 -0.001044611 -0.000997055 0.000890873 ------------------------------------------------------------------- Cartesian Forces: Max 0.004615155 RMS 0.001250543 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003212705 RMS 0.000652922 Search for a saddle point. Step number 60 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 19 20 25 26 32 33 34 35 36 37 38 39 40 41 43 45 46 47 50 51 52 53 55 56 57 59 60 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.19504 0.00093 0.00191 0.00373 0.00413 Eigenvalues --- 0.00700 0.01067 0.01157 0.01346 0.01510 Eigenvalues --- 0.01901 0.01966 0.02190 0.02236 0.02430 Eigenvalues --- 0.02606 0.02968 0.03069 0.03442 0.03634 Eigenvalues --- 0.03832 0.04144 0.04375 0.04830 0.05028 Eigenvalues --- 0.05756 0.05888 0.06124 0.06294 0.07255 Eigenvalues --- 0.07547 0.07926 0.08405 0.08895 0.09945 Eigenvalues --- 0.10297 0.10653 0.11537 0.13993 0.17795 Eigenvalues --- 0.19284 0.20181 0.22029 0.22623 0.22993 Eigenvalues --- 0.23808 0.24018 0.24848 0.26451 0.26953 Eigenvalues --- 0.27657 0.28064 0.28292 0.28534 0.28744 Eigenvalues --- 0.28967 0.33409 0.36453 0.44882 0.46234 Eigenvalues --- 0.49938 0.56104 0.67739 Eigenvectors required to have negative eigenvalues: R6 R18 R7 A29 R2 1 -0.57679 0.21121 0.19681 -0.19162 -0.16880 D58 D38 A22 R1 D36 1 -0.16487 -0.15080 -0.14375 0.14308 -0.14096 RFO step: Lambda0=8.317592417D-05 Lambda=-4.30144748D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02287635 RMS(Int)= 0.00037742 Iteration 2 RMS(Cart)= 0.00045634 RMS(Int)= 0.00016466 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00016466 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63003 -0.00020 0.00000 -0.00574 -0.00569 2.62434 R2 2.65840 -0.00029 0.00000 0.00210 0.00229 2.66069 R3 2.05154 -0.00005 0.00000 0.00047 0.00047 2.05201 R4 2.05956 0.00032 0.00000 -0.00097 -0.00097 2.05858 R5 2.84883 0.00222 0.00000 0.00561 0.00574 2.85457 R6 3.97763 -0.00089 0.00000 0.05739 0.05727 4.03490 R7 2.61998 0.00202 0.00000 0.00250 0.00262 2.62260 R8 2.05775 0.00018 0.00000 0.00034 0.00034 2.05810 R9 2.84638 0.00248 0.00000 0.00730 0.00728 2.85366 R10 2.05274 -0.00004 0.00000 -0.00027 -0.00027 2.05247 R11 2.10007 0.00022 0.00000 0.00017 0.00017 2.10023 R12 2.09317 -0.00085 0.00000 -0.00466 -0.00424 2.08893 R13 2.91474 0.00072 0.00000 -0.00006 -0.00001 2.91473 R14 5.24916 0.00008 0.00000 -0.01618 -0.01632 5.23284 R15 2.09813 0.00056 0.00000 0.00180 0.00180 2.09993 R16 2.09123 -0.00071 0.00000 -0.00175 -0.00169 2.08954 R17 5.13135 0.00028 0.00000 0.06466 0.06455 5.19590 R18 2.64228 0.00282 0.00000 0.00300 0.00273 2.64501 R19 2.02750 0.00017 0.00000 0.00018 0.00018 2.02768 R20 2.65731 0.00249 0.00000 0.00875 0.00876 2.66607 R21 2.07242 0.00016 0.00000 0.00080 0.00080 2.07322 R22 2.07389 0.00007 0.00000 0.00083 0.00083 2.07472 R23 2.74996 -0.00075 0.00000 -0.00515 -0.00512 2.74484 R24 2.74803 0.00121 0.00000 -0.00168 -0.00165 2.74639 R25 2.03006 0.00059 0.00000 -0.00123 -0.00123 2.02884 R26 2.66306 0.00321 0.00000 0.00561 0.00557 2.66863 A1 2.05849 -0.00024 0.00000 0.00125 0.00114 2.05964 A2 2.11027 0.00003 0.00000 -0.00013 -0.00009 2.11018 A3 2.09926 0.00014 0.00000 -0.00202 -0.00198 2.09728 A4 2.09060 -0.00017 0.00000 0.00563 0.00563 2.09622 A5 2.08865 0.00011 0.00000 0.00317 0.00293 2.09158 A6 1.72105 -0.00026 0.00000 -0.01525 -0.01520 1.70585 A7 2.01434 0.00015 0.00000 0.00210 0.00200 2.01633 A8 1.71027 0.00047 0.00000 0.00094 0.00100 1.71127 A9 1.67670 -0.00041 0.00000 -0.00989 -0.00997 1.66673 A10 2.09652 0.00006 0.00000 0.00041 0.00045 2.09697 A11 2.10555 -0.00036 0.00000 -0.00781 -0.00797 2.09758 A12 2.01389 0.00020 0.00000 0.00177 0.00178 2.01567 A13 2.05781 0.00068 0.00000 0.00348 0.00346 2.06127 A14 2.09841 -0.00037 0.00000 -0.00203 -0.00203 2.09639 A15 2.11088 -0.00030 0.00000 -0.00128 -0.00128 2.10960 A16 1.87765 -0.00011 0.00000 0.00006 0.00011 1.87776 A17 1.93928 0.00002 0.00000 0.00046 0.00057 1.93985 A18 1.96019 0.00058 0.00000 0.00886 0.00857 1.96876 A19 1.83941 0.00008 0.00000 -0.00049 -0.00056 1.83885 A20 1.90412 0.00008 0.00000 0.00161 0.00157 1.90569 A21 1.93787 -0.00066 0.00000 -0.01071 -0.01051 1.92736 A22 1.31302 -0.00008 0.00000 0.02186 0.02182 1.33484 A23 1.97421 -0.00093 0.00000 -0.00463 -0.00498 1.96923 A24 1.87290 0.00122 0.00000 0.00687 0.00700 1.87990 A25 1.93621 -0.00059 0.00000 0.00197 0.00216 1.93836 A26 1.90811 -0.00030 0.00000 -0.00206 -0.00204 1.90607 A27 1.91825 0.00125 0.00000 0.00815 0.00826 1.92651 A28 1.84922 -0.00064 0.00000 -0.01092 -0.01098 1.83824 A29 1.37764 -0.00058 0.00000 -0.02428 -0.02423 1.35341 A30 1.69899 0.00014 0.00000 0.02835 0.02815 1.72714 A31 0.98327 -0.00028 0.00000 -0.01066 -0.01034 0.97293 A32 2.58214 0.00139 0.00000 -0.02502 -0.02474 2.55740 A33 2.30386 0.00045 0.00000 -0.00155 -0.00147 2.30239 A34 1.91059 -0.00143 0.00000 -0.00388 -0.00389 1.90670 A35 1.94632 0.00088 0.00000 0.00188 0.00179 1.94811 A36 2.03377 -0.00014 0.00000 -0.00288 -0.00288 2.03089 A37 1.88288 0.00007 0.00000 0.00318 0.00324 1.88612 A38 1.88440 0.00038 0.00000 0.00169 0.00174 1.88614 A39 1.90327 -0.00039 0.00000 -0.00507 -0.00509 1.89817 A40 1.89280 0.00027 0.00000 0.00390 0.00388 1.89668 A41 1.85925 -0.00020 0.00000 -0.00063 -0.00071 1.85853 A42 0.88075 0.00036 0.00000 0.00098 0.00099 0.88175 A43 1.89267 -0.00007 0.00000 -0.00676 -0.00685 1.88582 A44 1.55085 0.00033 0.00000 -0.01227 -0.01244 1.53841 A45 1.77796 0.00007 0.00000 -0.00060 -0.00009 1.77787 A46 1.77784 -0.00045 0.00000 -0.03087 -0.03080 1.74704 A47 0.95509 0.00035 0.00000 0.01540 0.01577 0.97086 A48 2.51885 0.00081 0.00000 0.02232 0.02204 2.54089 A49 2.28619 -0.00008 0.00000 0.01035 0.01042 2.29661 A50 1.90650 -0.00044 0.00000 -0.00131 -0.00140 1.90510 A51 1.94408 0.00036 0.00000 0.00303 0.00275 1.94683 A52 1.86323 0.00088 0.00000 0.00683 0.00657 1.86980 A53 1.86587 0.00125 0.00000 0.00422 0.00408 1.86995 D1 2.96782 -0.00043 0.00000 -0.01378 -0.01380 2.95402 D2 -0.63590 -0.00016 0.00000 0.01321 0.01326 -0.62264 D3 1.14574 -0.00077 0.00000 -0.00700 -0.00706 1.13868 D4 0.01196 -0.00009 0.00000 -0.00805 -0.00807 0.00389 D5 2.69143 0.00018 0.00000 0.01894 0.01899 2.71042 D6 -1.81012 -0.00043 0.00000 -0.00127 -0.00133 -1.81144 D7 -0.00280 0.00012 0.00000 0.00260 0.00255 -0.00026 D8 -2.95446 0.00012 0.00000 0.00175 0.00173 -2.95272 D9 2.95428 -0.00023 0.00000 -0.00289 -0.00293 2.95134 D10 0.00262 -0.00023 0.00000 -0.00374 -0.00375 -0.00112 D11 -1.45176 -0.00027 0.00000 -0.04656 -0.04655 -1.49831 D12 2.82633 -0.00031 0.00000 -0.04625 -0.04625 2.78008 D13 0.64380 0.00010 0.00000 -0.03918 -0.03930 0.60451 D14 1.24709 -0.00009 0.00000 -0.01981 -0.01976 1.22732 D15 -0.75801 -0.00014 0.00000 -0.01950 -0.01946 -0.77747 D16 -2.94054 0.00028 0.00000 -0.01244 -0.01251 -2.95305 D17 3.02464 0.00026 0.00000 -0.02334 -0.02329 3.00135 D18 1.01954 0.00022 0.00000 -0.02303 -0.02299 0.99655 D19 -1.16298 0.00064 0.00000 -0.01596 -0.01604 -1.17902 D20 -2.54058 0.00031 0.00000 0.00886 0.00885 -2.53174 D21 -0.96405 -0.00012 0.00000 -0.02655 -0.02642 -0.99047 D22 2.99386 -0.00016 0.00000 -0.03053 -0.03054 2.96332 D23 1.04564 -0.00060 0.00000 -0.03092 -0.03067 1.01497 D24 1.61492 0.00043 0.00000 0.00669 0.00661 1.62153 D25 -3.09174 0.00000 0.00000 -0.02871 -0.02865 -3.12039 D26 0.86618 -0.00004 0.00000 -0.03270 -0.03278 0.83340 D27 -1.08204 -0.00048 0.00000 -0.03309 -0.03290 -1.11494 D28 -0.42344 0.00027 0.00000 0.00644 0.00646 -0.41698 D29 1.15309 -0.00016 0.00000 -0.02896 -0.02880 1.12428 D30 -1.17218 -0.00020 0.00000 -0.03295 -0.03293 -1.20511 D31 -3.12040 -0.00065 0.00000 -0.03334 -0.03305 3.12973 D32 -2.94350 0.00003 0.00000 -0.00494 -0.00488 -2.94838 D33 0.00673 0.00002 0.00000 -0.00416 -0.00413 0.00259 D34 0.60142 0.00026 0.00000 0.01077 0.01077 0.61219 D35 -2.73154 0.00025 0.00000 0.01155 0.01151 -2.72003 D36 -0.53415 -0.00010 0.00000 -0.03650 -0.03635 -0.57050 D37 1.57174 -0.00022 0.00000 -0.03724 -0.03722 1.53453 D38 -2.69896 -0.00059 0.00000 -0.04531 -0.04519 -2.74416 D39 2.99267 0.00015 0.00000 -0.02132 -0.02124 2.97143 D40 -1.18462 0.00003 0.00000 -0.02207 -0.02211 -1.20673 D41 0.82786 -0.00035 0.00000 -0.03013 -0.03008 0.79777 D42 -0.72593 0.00003 0.00000 0.00121 0.00141 -0.72453 D43 -2.75470 0.00011 0.00000 0.00119 0.00131 -2.75339 D44 1.46906 0.00031 0.00000 0.00509 0.00514 1.47420 D45 -0.07002 0.00042 0.00000 0.04856 0.04860 -0.02142 D46 -2.15579 -0.00031 0.00000 0.04428 0.04436 -2.11143 D47 2.10459 -0.00008 0.00000 0.05401 0.05411 2.15869 D48 2.01011 0.00069 0.00000 0.05524 0.05521 2.06532 D49 -0.07566 -0.00004 0.00000 0.05096 0.05097 -0.02469 D50 -2.09847 0.00019 0.00000 0.06069 0.06072 -2.03775 D51 -2.25332 0.00047 0.00000 0.04950 0.04951 -2.20381 D52 1.94410 -0.00027 0.00000 0.04522 0.04527 1.98937 D53 -0.07871 -0.00003 0.00000 0.05495 0.05502 -0.02369 D54 0.61273 0.00047 0.00000 -0.01040 -0.01036 0.60237 D55 -1.20636 0.00020 0.00000 -0.02628 -0.02617 -1.23253 D56 2.76860 0.00008 0.00000 -0.05759 -0.05717 2.71142 D57 1.41894 -0.00037 0.00000 -0.06491 -0.06553 1.35340 D58 0.71882 -0.00100 0.00000 0.00292 0.00268 0.72150 D59 -1.47757 -0.00029 0.00000 0.00150 0.00146 -1.47611 D60 2.74597 -0.00022 0.00000 0.00587 0.00583 2.75180 D61 1.27282 -0.00041 0.00000 -0.02354 -0.02391 1.24891 D62 -2.62887 0.00020 0.00000 -0.04364 -0.04385 -2.67271 D63 -1.29350 0.00012 0.00000 -0.03207 -0.03206 -1.32556 D64 -0.94016 -0.00071 0.00000 0.02975 0.02989 -0.91027 D65 -0.03255 -0.00045 0.00000 0.02274 0.02280 -0.00974 D66 0.89564 -0.00035 0.00000 0.01132 0.01102 0.90666 D67 -2.86425 -0.00054 0.00000 0.03443 0.03403 -2.83022 D68 -1.82164 -0.00018 0.00000 0.01440 0.01476 -1.80687 D69 -0.91402 0.00008 0.00000 0.00739 0.00768 -0.90635 D70 0.01417 0.00018 0.00000 -0.00403 -0.00411 0.01005 D71 2.53746 -0.00002 0.00000 0.01908 0.01890 2.55636 D72 1.89018 -0.00010 0.00000 0.02157 0.02194 1.91211 D73 2.79779 0.00016 0.00000 0.01456 0.01485 2.81264 D74 -2.55721 0.00026 0.00000 0.00315 0.00306 -2.55415 D75 -0.03391 0.00007 0.00000 0.02626 0.02607 -0.00784 D76 2.44780 -0.00001 0.00000 0.00490 0.00477 2.45257 D77 -0.08446 0.00019 0.00000 -0.00779 -0.00768 -0.09214 D78 -2.78023 0.00023 0.00000 -0.00143 -0.00136 -2.78159 D79 -2.20541 -0.00007 0.00000 0.02463 0.02466 -2.18075 D80 1.85360 0.00032 0.00000 0.02947 0.02948 1.88308 D81 -0.18585 0.00031 0.00000 0.02780 0.02789 -0.15796 D82 2.18450 -0.00006 0.00000 -0.00836 -0.00840 2.17610 D83 -1.88045 0.00020 0.00000 -0.00825 -0.00826 -1.88871 D84 0.16596 -0.00023 0.00000 -0.01254 -0.01264 0.15332 D85 -1.86169 0.00005 0.00000 -0.02471 -0.02489 -1.88658 D86 -2.46664 0.00039 0.00000 0.01097 0.01175 -2.45488 D87 0.13782 -0.00017 0.00000 -0.03315 -0.03320 0.10463 D88 2.79024 -0.00043 0.00000 -0.01170 -0.01181 2.77842 Item Value Threshold Converged? Maximum Force 0.003213 0.000450 NO RMS Force 0.000653 0.000300 NO Maximum Displacement 0.081929 0.001800 NO RMS Displacement 0.022880 0.001200 NO Predicted change in Energy=-1.913133D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.618706 -1.342629 -1.636255 2 6 0 -2.230021 -1.334492 -1.645281 3 6 0 -3.518968 1.047190 -1.468591 4 6 0 -4.286571 -0.106518 -1.544722 5 1 0 -4.170252 -2.270745 -1.519959 6 1 0 -1.677440 -2.267203 -1.538510 7 1 0 -3.985214 1.998784 -1.217162 8 1 0 -5.356208 -0.077532 -1.358455 9 6 0 -1.489450 -0.214709 -2.337722 10 1 0 -1.394283 -0.488151 -3.410743 11 1 0 -0.452559 -0.131294 -1.963768 12 6 0 -2.214063 1.142022 -2.222653 13 1 0 -2.439442 1.523743 -3.241639 14 1 0 -1.546725 1.897709 -1.768506 15 6 0 -2.605235 0.640140 0.435606 16 6 0 -3.821862 -0.926667 1.608665 17 6 0 -1.934080 -0.583713 0.331517 18 1 0 -2.252957 1.653648 0.429619 19 1 0 -3.829399 -1.018925 2.701855 20 1 0 -4.681076 -1.356430 1.077229 21 1 0 -0.891599 -0.818107 0.226921 22 8 0 -2.606851 -1.548997 1.112447 23 8 0 -3.727699 0.484957 1.276090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388738 0.000000 3 C 2.397768 2.713856 0.000000 4 C 1.407974 2.397379 1.387822 0.000000 5 H 1.085877 2.157955 3.381642 2.167493 0.000000 6 H 2.152419 1.089356 3.792270 3.387648 2.492883 7 H 3.387478 3.791400 1.089098 2.151838 4.284251 8 H 2.167153 3.381606 2.156984 1.086121 2.498551 9 C 2.509580 1.510574 2.542975 2.909371 3.476021 10 H 2.971027 2.128757 3.262440 3.463093 3.802461 11 H 3.405742 2.169905 3.322181 3.856923 4.312245 12 C 2.913824 2.542977 1.510093 2.512714 3.995927 13 H 3.490560 3.280507 2.129830 2.991515 4.511987 14 H 3.848426 3.305934 2.168658 3.402023 4.931600 15 C 3.041563 2.893103 2.150945 2.702977 3.840152 16 C 3.277774 3.645332 3.668428 3.291269 3.422896 17 C 2.699268 2.135177 2.900364 3.046671 3.357754 18 H 3.887259 3.637955 2.360886 3.336434 4.783068 19 H 4.355269 4.642756 4.664528 4.367483 4.416667 20 H 2.914072 3.663361 3.689050 2.931304 2.800411 21 H 3.344198 2.358637 3.641039 3.894985 3.988898 22 O 2.936290 2.791608 3.772785 3.458721 3.145585 23 O 3.440015 3.753378 2.809440 2.935841 3.950651 6 7 8 9 10 6 H 0.000000 7 H 4.860836 0.000000 8 H 4.284905 2.492123 0.000000 9 C 2.210613 3.519098 3.991190 0.000000 10 H 2.598164 4.208274 4.480775 1.111396 0.000000 11 H 2.498656 4.192172 4.941160 1.105415 1.762931 12 C 3.518355 2.209532 3.479544 1.542408 2.177397 13 H 4.225230 2.591058 3.823347 2.177560 2.273472 14 H 4.173305 2.502085 4.310671 2.188515 2.900432 15 C 3.634636 2.545957 3.361780 3.109195 4.187343 16 C 4.037363 4.070657 3.446600 4.639074 5.592844 17 C 2.529230 3.643467 3.850090 2.731062 3.782199 18 H 4.424683 2.414896 3.977985 3.425183 4.480291 19 H 4.916281 4.948691 4.438861 5.614219 6.601164 20 H 4.085760 4.123823 2.832656 4.811642 5.630170 21 H 2.415403 4.426139 4.795268 2.701650 3.687026 22 O 2.899517 4.462479 3.978634 3.864269 4.801559 23 O 4.438459 2.928190 3.147899 4.308008 5.325240 11 12 13 14 15 11 H 0.000000 12 C 2.188892 0.000000 13 H 2.884408 1.111233 0.000000 14 H 2.313478 1.105737 1.762645 0.000000 15 C 3.314531 2.733357 3.785547 2.749551 0.000000 16 C 4.974645 4.641497 5.607232 4.955667 2.304591 17 C 2.769101 3.095212 4.179020 3.273774 1.399679 18 H 3.486510 2.701449 3.678286 2.321656 1.073002 19 H 5.827432 5.615138 6.612281 5.805298 3.063815 20 H 5.350605 4.818469 5.654462 5.339643 2.950778 21 H 2.337431 3.404619 4.462173 3.433158 2.259774 22 O 4.014218 4.303343 5.331775 4.615576 2.291384 23 O 4.647901 3.868337 4.811295 4.002760 1.410823 16 17 18 19 20 16 C 0.000000 17 C 2.304875 0.000000 18 H 3.241857 2.262099 0.000000 19 H 1.097101 3.065965 3.845890 0.000000 20 H 1.097893 2.949435 3.921190 1.865119 0.000000 21 H 3.241519 1.073613 2.829126 3.846594 3.920835 22 O 1.452508 1.412178 3.293695 2.074082 2.083442 23 O 1.453325 2.291581 2.063302 2.074803 2.083069 21 22 23 21 H 0.000000 22 O 2.064084 0.000000 23 O 3.292748 2.328100 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 -0.594411 -0.690585 1.457426 2 6 0 -0.979368 -1.354689 0.300115 3 6 0 -1.003574 1.359000 0.282233 4 6 0 -0.607433 0.717292 1.447280 5 1 0 -0.127331 -1.226029 2.278562 6 1 0 -0.818063 -2.427977 0.206684 7 1 0 -0.857119 2.432580 0.172191 8 1 0 -0.151017 1.272353 2.261682 9 6 0 -2.080027 -0.784254 -0.563010 10 1 0 -3.048473 -1.145255 -0.154362 11 1 0 -2.028541 -1.185518 -1.591737 12 6 0 -2.082921 0.757977 -0.586193 13 1 0 -3.062121 1.127428 -0.212678 14 1 0 -2.008342 1.127623 -1.625641 15 6 0 0.624275 0.698073 -0.958674 16 6 0 2.404147 0.001571 0.328989 17 6 0 0.621890 -0.701590 -0.952250 18 1 0 0.294952 1.412119 -1.688754 19 1 0 3.450341 0.002513 -0.001329 20 1 0 2.235449 0.003539 1.413842 21 1 0 0.295598 -1.417001 -1.683253 22 8 0 1.752234 -1.163619 -0.242955 23 8 0 1.748917 1.164476 -0.245883 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9532940 1.0807340 0.9937052 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.1024878893 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex2\exo\endo ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999803 -0.019362 -0.000695 0.004394 Ang= -2.28 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.614743147764E-02 A.U. after 16 cycles NFock= 15 Conv=0.29D-08 -V/T= 0.9998 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 0.000214775 -0.000091016 0.000028842 2 6 -0.000100900 0.000036377 -0.000304283 3 6 0.000009232 -0.000095978 -0.000072207 4 6 -0.000002306 0.000236198 -0.000063098 5 1 -0.000005727 -0.000014919 0.000014465 6 1 0.000012054 0.000040695 0.000031942 7 1 0.000016672 -0.000012073 0.000009244 8 1 -0.000009222 0.000004045 0.000013971 9 6 -0.000101787 -0.000170993 0.000109354 10 1 0.000032663 -0.000023899 0.000023689 11 1 0.000039713 -0.000011075 0.000080957 12 6 -0.000157921 0.000001664 0.000041456 13 1 -0.000058690 -0.000016888 0.000019986 14 1 -0.000009264 0.000080452 -0.000009218 15 6 0.000266931 -0.000433419 0.000121874 16 6 -0.000059568 0.000037743 0.000007778 17 6 -0.000110473 0.000504643 0.000269994 18 1 -0.000014682 -0.000047087 -0.000027010 19 1 0.000002086 -0.000005923 0.000022217 20 1 -0.000014834 -0.000005338 0.000018323 21 1 -0.000115233 -0.000038988 -0.000023043 22 8 0.000128897 -0.000102540 -0.000182909 23 8 0.000037583 0.000128322 -0.000132325 ------------------------------------------------------------------- Cartesian Forces: Max 0.000504643 RMS 0.000124615 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000364961 RMS 0.000050873 Search for a saddle point. Step number 61 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 19 20 26 32 34 35 36 38 39 40 41 43 45 46 47 51 52 53 54 55 56 57 59 60 61 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.19506 0.00081 0.00188 0.00396 0.00461 Eigenvalues --- 0.00685 0.01066 0.01156 0.01371 0.01505 Eigenvalues --- 0.01915 0.01970 0.02196 0.02236 0.02433 Eigenvalues --- 0.02602 0.02963 0.03065 0.03451 0.03634 Eigenvalues --- 0.03839 0.04154 0.04382 0.04841 0.05056 Eigenvalues --- 0.05760 0.05916 0.06115 0.06303 0.07260 Eigenvalues --- 0.07562 0.07940 0.08408 0.08886 0.09956 Eigenvalues --- 0.10317 0.10668 0.11554 0.14003 0.17874 Eigenvalues --- 0.19344 0.20207 0.22089 0.22642 0.23002 Eigenvalues --- 0.23815 0.24028 0.24887 0.26468 0.26954 Eigenvalues --- 0.27667 0.28078 0.28310 0.28570 0.28770 Eigenvalues --- 0.29039 0.33431 0.36490 0.44988 0.46306 Eigenvalues --- 0.49938 0.56122 0.67756 Eigenvectors required to have negative eigenvalues: R6 R18 R7 A29 D58 1 -0.57917 0.20976 0.19889 -0.18809 -0.16866 R2 D38 R1 A22 D36 1 -0.16697 -0.14782 0.14358 -0.14231 -0.13862 RFO step: Lambda0=6.662359818D-07 Lambda=-1.54984468D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00973491 RMS(Int)= 0.00006632 Iteration 2 RMS(Cart)= 0.00007707 RMS(Int)= 0.00002832 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002832 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62434 -0.00013 0.00000 -0.00074 -0.00074 2.62360 R2 2.66069 0.00013 0.00000 -0.00033 -0.00030 2.66039 R3 2.05201 0.00002 0.00000 0.00035 0.00035 2.05236 R4 2.05858 -0.00003 0.00000 -0.00048 -0.00048 2.05810 R5 2.85457 -0.00017 0.00000 -0.00158 -0.00157 2.85300 R6 4.03490 0.00011 0.00000 0.01790 0.01789 4.05279 R7 2.62260 -0.00015 0.00000 0.00136 0.00138 2.62398 R8 2.05810 -0.00002 0.00000 0.00037 0.00037 2.05847 R9 2.85366 -0.00013 0.00000 -0.00017 -0.00018 2.85349 R10 2.05247 0.00001 0.00000 -0.00029 -0.00029 2.05218 R11 2.10023 -0.00001 0.00000 -0.00027 -0.00027 2.09997 R12 2.08893 0.00007 0.00000 0.00068 0.00072 2.08965 R13 2.91473 0.00006 0.00000 0.00038 0.00039 2.91512 R14 5.23284 -0.00005 0.00000 -0.02041 -0.02044 5.21240 R15 2.09993 -0.00001 0.00000 0.00003 0.00003 2.09996 R16 2.08954 0.00006 0.00000 0.00001 0.00005 2.08959 R17 5.19590 0.00000 0.00000 0.01813 0.01812 5.21402 R18 2.64501 -0.00036 0.00000 -0.00058 -0.00062 2.64439 R19 2.02768 -0.00005 0.00000 0.00084 0.00084 2.02851 R20 2.66607 -0.00011 0.00000 0.00129 0.00129 2.66736 R21 2.07322 0.00002 0.00000 0.00012 0.00012 2.07334 R22 2.07472 0.00000 0.00000 -0.00015 -0.00015 2.07457 R23 2.74484 0.00007 0.00000 0.00177 0.00178 2.74662 R24 2.74639 0.00001 0.00000 -0.00077 -0.00077 2.74562 R25 2.02884 -0.00010 0.00000 -0.00105 -0.00105 2.02779 R26 2.66863 -0.00006 0.00000 -0.00241 -0.00242 2.66621 A1 2.05964 0.00001 0.00000 0.00105 0.00103 2.06067 A2 2.11018 -0.00001 0.00000 -0.00043 -0.00042 2.10976 A3 2.09728 0.00000 0.00000 -0.00054 -0.00053 2.09675 A4 2.09622 0.00000 0.00000 0.00059 0.00060 2.09682 A5 2.09158 0.00001 0.00000 0.00342 0.00338 2.09497 A6 1.70585 0.00001 0.00000 -0.00492 -0.00491 1.70094 A7 2.01633 0.00000 0.00000 -0.00021 -0.00022 2.01611 A8 1.71127 -0.00002 0.00000 0.00121 0.00123 1.71249 A9 1.66673 -0.00001 0.00000 -0.00529 -0.00530 1.66143 A10 2.09697 0.00001 0.00000 -0.00070 -0.00071 2.09626 A11 2.09758 0.00000 0.00000 -0.00409 -0.00415 2.09343 A12 2.01567 0.00000 0.00000 0.00045 0.00045 2.01612 A13 2.06127 -0.00003 0.00000 -0.00153 -0.00153 2.05973 A14 2.09639 0.00002 0.00000 0.00089 0.00090 2.09729 A15 2.10960 0.00001 0.00000 0.00041 0.00041 2.11001 A16 1.87776 -0.00003 0.00000 0.00121 0.00122 1.87898 A17 1.93985 0.00001 0.00000 -0.00106 -0.00102 1.93883 A18 1.96876 -0.00001 0.00000 -0.00012 -0.00020 1.96856 A19 1.83885 -0.00001 0.00000 -0.00033 -0.00035 1.83850 A20 1.90569 0.00003 0.00000 0.00018 0.00021 1.90590 A21 1.92736 0.00000 0.00000 0.00016 0.00018 1.92754 A22 1.33484 0.00001 0.00000 0.01013 0.01012 1.34496 A23 1.96923 0.00001 0.00000 0.00008 -0.00002 1.96921 A24 1.87990 -0.00005 0.00000 -0.00163 -0.00160 1.87830 A25 1.93836 0.00004 0.00000 0.00077 0.00080 1.93916 A26 1.90607 0.00004 0.00000 0.00022 0.00024 1.90632 A27 1.92651 -0.00005 0.00000 0.00032 0.00036 1.92688 A28 1.83824 0.00001 0.00000 0.00019 0.00017 1.83841 A29 1.35341 0.00000 0.00000 -0.01158 -0.01158 1.34183 A30 1.72714 0.00006 0.00000 0.01179 0.01178 1.73892 A31 0.97293 -0.00002 0.00000 0.00059 0.00073 0.97367 A32 2.55740 -0.00015 0.00000 -0.01001 -0.01001 2.54740 A33 2.30239 -0.00002 0.00000 -0.00456 -0.00462 2.29778 A34 1.90670 0.00009 0.00000 -0.00085 -0.00085 1.90585 A35 1.94811 -0.00005 0.00000 -0.00113 -0.00117 1.94694 A36 2.03089 -0.00001 0.00000 -0.00001 -0.00001 2.03088 A37 1.88612 0.00001 0.00000 -0.00040 -0.00040 1.88573 A38 1.88614 0.00002 0.00000 0.00005 0.00006 1.88620 A39 1.89817 0.00002 0.00000 -0.00092 -0.00093 1.89725 A40 1.89668 0.00001 0.00000 0.00115 0.00115 1.89783 A41 1.85853 -0.00006 0.00000 0.00015 0.00014 1.85868 A42 0.88175 -0.00002 0.00000 0.00198 0.00197 0.88372 A43 1.88582 0.00002 0.00000 -0.00448 -0.00451 1.88131 A44 1.53841 -0.00002 0.00000 -0.00774 -0.00774 1.53067 A45 1.77787 -0.00006 0.00000 0.00125 0.00131 1.77918 A46 1.74704 0.00002 0.00000 -0.01116 -0.01118 1.73586 A47 0.97086 -0.00002 0.00000 0.00027 0.00037 0.97123 A48 2.54089 -0.00010 0.00000 0.00767 0.00769 2.54858 A49 2.29661 0.00000 0.00000 0.00420 0.00416 2.30077 A50 1.90510 0.00007 0.00000 0.00168 0.00167 1.90678 A51 1.94683 -0.00004 0.00000 0.00070 0.00067 1.94750 A52 1.86980 -0.00006 0.00000 -0.00013 -0.00015 1.86964 A53 1.86995 -0.00003 0.00000 -0.00005 -0.00007 1.86988 D1 2.95402 -0.00001 0.00000 -0.00460 -0.00459 2.94943 D2 -0.62264 0.00001 0.00000 0.00528 0.00530 -0.61734 D3 1.13868 0.00001 0.00000 -0.00311 -0.00312 1.13557 D4 0.00389 -0.00001 0.00000 -0.00501 -0.00501 -0.00112 D5 2.71042 0.00001 0.00000 0.00486 0.00488 2.71529 D6 -1.81144 0.00001 0.00000 -0.00353 -0.00354 -1.81498 D7 -0.00026 -0.00002 0.00000 -0.00081 -0.00082 -0.00107 D8 -2.95272 0.00000 0.00000 0.00046 0.00044 -2.95228 D9 2.95134 -0.00002 0.00000 -0.00039 -0.00039 2.95096 D10 -0.00112 0.00000 0.00000 0.00088 0.00088 -0.00025 D11 -1.49831 -0.00002 0.00000 -0.01970 -0.01970 -1.51801 D12 2.78008 0.00000 0.00000 -0.01944 -0.01944 2.76064 D13 0.60451 -0.00001 0.00000 -0.01874 -0.01874 0.58577 D14 1.22732 0.00000 0.00000 -0.01012 -0.01011 1.21722 D15 -0.77747 0.00002 0.00000 -0.00985 -0.00984 -0.78732 D16 -2.95305 0.00001 0.00000 -0.00915 -0.00914 -2.96219 D17 3.00135 -0.00003 0.00000 -0.01148 -0.01145 2.98989 D18 0.99655 -0.00001 0.00000 -0.01121 -0.01119 0.98536 D19 -1.17902 -0.00002 0.00000 -0.01051 -0.01049 -1.18951 D20 -2.53174 -0.00003 0.00000 0.00047 0.00048 -2.53125 D21 -0.99047 -0.00002 0.00000 -0.01008 -0.01005 -1.00053 D22 2.96332 -0.00002 0.00000 -0.01021 -0.01021 2.95311 D23 1.01497 0.00003 0.00000 -0.00934 -0.00931 1.00566 D24 1.62153 -0.00003 0.00000 0.00079 0.00079 1.62233 D25 -3.12039 -0.00002 0.00000 -0.00976 -0.00974 -3.13013 D26 0.83340 -0.00002 0.00000 -0.00989 -0.00990 0.82350 D27 -1.11494 0.00003 0.00000 -0.00902 -0.00900 -1.12395 D28 -0.41698 -0.00002 0.00000 0.00188 0.00190 -0.41508 D29 1.12428 -0.00001 0.00000 -0.00867 -0.00864 1.11565 D30 -1.20511 -0.00001 0.00000 -0.00880 -0.00880 -1.21391 D31 3.12973 0.00004 0.00000 -0.00793 -0.00790 3.12183 D32 -2.94838 0.00002 0.00000 -0.00335 -0.00336 -2.95174 D33 0.00259 -0.00001 0.00000 -0.00458 -0.00458 -0.00199 D34 0.61219 0.00002 0.00000 0.00842 0.00839 0.62058 D35 -2.72003 -0.00001 0.00000 0.00719 0.00717 -2.71285 D36 -0.57050 -0.00003 0.00000 -0.02172 -0.02171 -0.59221 D37 1.53453 0.00000 0.00000 -0.02251 -0.02251 1.51202 D38 -2.74416 0.00000 0.00000 -0.02280 -0.02280 -2.76695 D39 2.97143 -0.00002 0.00000 -0.01028 -0.01027 2.96115 D40 -1.20673 0.00000 0.00000 -0.01106 -0.01107 -1.21780 D41 0.79777 0.00000 0.00000 -0.01136 -0.01136 0.78642 D42 -0.72453 -0.00003 0.00000 0.00074 0.00078 -0.72375 D43 -2.75339 0.00000 0.00000 0.00003 0.00004 -2.75335 D44 1.47420 -0.00003 0.00000 -0.00007 -0.00010 1.47410 D45 -0.02142 0.00001 0.00000 0.02516 0.02516 0.00374 D46 -2.11143 0.00004 0.00000 0.02701 0.02703 -2.08440 D47 2.15869 0.00003 0.00000 0.02648 0.02648 2.18517 D48 2.06532 -0.00001 0.00000 0.02673 0.02672 2.09204 D49 -0.02469 0.00002 0.00000 0.02858 0.02858 0.00390 D50 -2.03775 0.00001 0.00000 0.02804 0.02804 -2.00971 D51 -2.20381 0.00000 0.00000 0.02652 0.02652 -2.17729 D52 1.98937 0.00003 0.00000 0.02837 0.02838 2.01775 D53 -0.02369 0.00002 0.00000 0.02783 0.02783 0.00414 D54 0.60237 -0.00003 0.00000 -0.00485 -0.00484 0.59753 D55 -1.23253 -0.00004 0.00000 -0.00796 -0.00790 -1.24043 D56 2.71142 -0.00003 0.00000 -0.02192 -0.02190 2.68952 D57 1.35340 -0.00002 0.00000 -0.01600 -0.01603 1.33738 D58 0.72150 0.00007 0.00000 0.00071 0.00067 0.72217 D59 -1.47611 0.00007 0.00000 -0.00019 -0.00016 -1.47627 D60 2.75180 0.00003 0.00000 -0.00072 -0.00072 2.75108 D61 1.24891 0.00002 0.00000 -0.00814 -0.00820 1.24071 D62 -2.67271 -0.00004 0.00000 -0.02386 -0.02387 -2.69658 D63 -1.32556 -0.00002 0.00000 -0.01478 -0.01476 -1.34032 D64 -0.91027 0.00004 0.00000 0.01099 0.01101 -0.89926 D65 -0.00974 0.00003 0.00000 0.01015 0.01016 0.00042 D66 0.90666 0.00003 0.00000 -0.00234 -0.00241 0.90425 D67 -2.83022 0.00007 0.00000 0.01093 0.01091 -2.81931 D68 -1.80687 0.00001 0.00000 -0.00427 -0.00420 -1.81107 D69 -0.90635 -0.00001 0.00000 -0.00511 -0.00505 -0.91140 D70 0.01005 -0.00001 0.00000 -0.01761 -0.01762 -0.00756 D71 2.55636 0.00004 0.00000 -0.00433 -0.00431 2.55206 D72 1.91211 -0.00002 0.00000 0.00953 0.00958 1.92170 D73 2.81264 -0.00004 0.00000 0.00869 0.00874 2.82137 D74 -2.55415 -0.00004 0.00000 -0.00380 -0.00383 -2.55798 D75 -0.00784 0.00001 0.00000 0.00947 0.00948 0.00164 D76 2.45257 0.00003 0.00000 0.00340 0.00334 2.45591 D77 -0.09214 -0.00001 0.00000 -0.00515 -0.00514 -0.09728 D78 -2.78159 -0.00003 0.00000 0.00691 0.00695 -2.77464 D79 -2.18075 0.00002 0.00000 0.00673 0.00674 -2.17402 D80 1.88308 0.00001 0.00000 0.00763 0.00763 1.89071 D81 -0.15796 0.00002 0.00000 0.00667 0.00668 -0.15128 D82 2.17610 -0.00002 0.00000 -0.00141 -0.00141 2.17469 D83 -1.88871 -0.00001 0.00000 -0.00062 -0.00062 -1.88933 D84 0.15332 -0.00001 0.00000 -0.00104 -0.00105 0.15227 D85 -1.88658 -0.00003 0.00000 -0.00617 -0.00617 -1.89275 D86 -2.45488 -0.00001 0.00000 0.00025 0.00031 -2.45457 D87 0.10463 -0.00001 0.00000 -0.00998 -0.00999 0.09464 D88 2.77842 0.00003 0.00000 0.00167 0.00165 2.78007 Item Value Threshold Converged? Maximum Force 0.000365 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.039002 0.001800 NO RMS Displacement 0.009734 0.001200 NO Predicted change in Energy=-7.539597D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.616048 -1.345162 -1.642158 2 6 0 -2.227788 -1.336354 -1.655181 3 6 0 -3.517037 1.042813 -1.457443 4 6 0 -4.285365 -0.110830 -1.540250 5 1 0 -4.166561 -2.274731 -1.530973 6 1 0 -1.674038 -2.268499 -1.552197 7 1 0 -3.983892 1.993007 -1.201049 8 1 0 -5.354263 -0.083718 -1.350383 9 6 0 -1.485635 -0.210711 -2.334491 10 1 0 -1.373644 -0.479625 -3.406886 11 1 0 -0.454174 -0.122585 -1.945770 12 6 0 -2.220138 1.141354 -2.224542 13 1 0 -2.459948 1.511478 -3.244530 14 1 0 -1.554523 1.906972 -1.784655 15 6 0 -2.600195 0.638429 0.431246 16 6 0 -3.826813 -0.917376 1.608847 17 6 0 -1.935527 -0.589125 0.333719 18 1 0 -2.236936 1.648538 0.429395 19 1 0 -3.831591 -1.008340 2.702224 20 1 0 -4.690228 -1.342388 1.080572 21 1 0 -0.896205 -0.833560 0.226413 22 8 0 -2.617295 -1.550192 1.109720 23 8 0 -3.722816 0.492686 1.274354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388349 0.000000 3 C 2.397153 2.713245 0.000000 4 C 1.407816 2.397654 1.388552 0.000000 5 H 1.086060 2.157503 3.381329 2.167180 0.000000 6 H 2.152220 1.089100 3.790832 3.387434 2.492622 7 H 3.387220 3.791409 1.089294 2.152226 4.284368 8 H 2.167433 3.381841 2.157761 1.085968 2.498757 9 C 2.510968 1.509744 2.543054 2.911921 3.477526 10 H 2.981911 2.128854 3.272961 3.478284 3.813377 11 H 3.403575 2.168729 3.313267 3.852611 4.311103 12 C 2.910412 2.542296 1.509999 2.510256 3.992397 13 H 3.473407 3.269569 2.128559 2.978020 4.492682 14 H 3.853124 3.314998 2.169170 3.404227 4.936977 15 C 3.043943 2.896831 2.138053 2.699626 3.845816 16 C 3.285796 3.658730 3.652456 3.282925 3.437486 17 C 2.701821 2.144643 2.893554 3.043398 3.360932 18 H 3.893009 3.640759 2.359178 3.342296 4.791507 19 H 4.362747 4.654756 4.648548 4.360048 4.431242 20 H 2.926966 3.680759 3.675197 2.923928 2.821995 21 H 3.339288 2.359303 3.636606 3.889710 3.982538 22 O 2.934686 2.800379 3.758129 3.446239 3.146179 23 O 3.448932 3.763333 2.794226 2.933034 3.965522 6 7 8 9 10 6 H 0.000000 7 H 4.859956 0.000000 8 H 4.284630 2.492590 0.000000 9 C 2.209518 3.518856 3.993855 0.000000 10 H 2.594258 4.218177 4.497919 1.111255 0.000000 11 H 2.499583 4.182015 4.936281 1.105795 1.762884 12 C 3.518148 2.209905 3.476737 1.542615 2.177627 13 H 4.215433 2.594242 3.809134 2.177933 2.273963 14 H 4.183644 2.499967 4.311550 2.188982 2.891400 15 C 3.638962 2.532565 3.358658 3.100416 4.181593 16 C 4.056128 4.048521 3.432948 4.640087 5.600647 17 C 2.538771 3.635756 3.844398 2.732205 3.784155 18 H 4.425691 2.414304 3.985731 3.414722 4.471175 19 H 4.933876 4.926137 4.426859 5.613218 6.606229 20 H 4.109326 4.102385 2.816866 4.817962 5.646358 21 H 2.414027 4.422776 4.787780 2.700666 3.681586 22 O 2.914019 4.445391 3.961521 3.864900 4.805467 23 O 4.450959 2.906329 3.143741 4.303894 5.327101 11 12 13 14 15 11 H 0.000000 12 C 2.189493 0.000000 13 H 2.894834 1.111250 0.000000 14 H 2.314265 1.105765 1.762795 0.000000 15 C 3.291619 2.729576 3.780637 2.759139 0.000000 16 C 4.964040 4.638389 5.596689 4.965491 2.304748 17 C 2.758285 3.101655 4.182274 3.295933 1.399351 18 H 3.457821 2.702018 3.683239 2.331201 1.073444 19 H 5.813377 5.611683 6.602634 5.815167 3.063580 20 H 5.347038 4.816025 5.641383 5.347944 2.951862 21 H 2.327929 3.414713 4.471235 3.462412 2.261038 22 O 4.006642 4.303424 5.325230 4.632373 2.291436 23 O 4.629447 3.862782 4.801363 4.007398 1.411506 16 17 18 19 20 16 C 0.000000 17 C 2.304488 0.000000 18 H 3.240792 2.259897 0.000000 19 H 1.097165 3.062779 3.842873 0.000000 20 H 1.097813 2.951876 3.922793 1.865101 0.000000 21 H 3.241391 1.073058 2.828352 3.844045 3.922130 22 O 1.453450 1.410899 3.292322 2.074652 2.083526 23 O 1.452920 2.291182 2.063441 2.074542 2.083491 21 22 23 21 H 0.000000 22 O 2.062995 0.000000 23 O 3.293455 2.328655 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 -0.602087 -0.706138 1.451552 2 6 0 -0.994003 -1.356958 0.289507 3 6 0 -0.986536 1.356276 0.291814 4 6 0 -0.598729 0.701672 1.453355 5 1 0 -0.141696 -1.253526 2.268823 6 1 0 -0.841205 -2.430285 0.185776 7 1 0 -0.830514 2.429655 0.191441 8 1 0 -0.136121 1.245223 2.271813 9 6 0 -2.082018 -0.768335 -0.575983 10 1 0 -3.056814 -1.133158 -0.186669 11 1 0 -2.018321 -1.152145 -1.611075 12 6 0 -2.079546 0.774273 -0.572304 13 1 0 -3.051496 1.140780 -0.177510 14 1 0 -2.018885 1.162115 -1.606042 15 6 0 0.622136 0.700304 -0.954438 16 6 0 2.404073 -0.001262 0.327894 17 6 0 0.622640 -0.699045 -0.956731 18 1 0 0.297176 1.414816 -1.686664 19 1 0 3.449280 -0.001665 -0.005741 20 1 0 2.238819 -0.002643 1.413197 21 1 0 0.293654 -1.413534 -1.686613 22 8 0 1.748195 -1.164973 -0.244922 23 8 0 1.749373 1.163680 -0.242420 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9535732 1.0816982 0.9944612 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.1599875713 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex2\exo\endo ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 -0.004430 -0.000104 0.001879 Ang= -0.55 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.615321831668E-02 A.U. after 15 cycles NFock= 14 Conv=0.40D-08 -V/T= 0.9998 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 -0.000094043 -0.000021106 -0.000012498 2 6 -0.000057895 -0.000029580 0.000240086 3 6 0.000072335 0.000076521 0.000191749 4 6 -0.000048128 -0.000200424 0.000022636 5 1 0.000007448 -0.000007015 -0.000007298 6 1 -0.000002872 -0.000047687 -0.000007477 7 1 0.000002157 0.000006494 0.000002334 8 1 -0.000001993 -0.000003236 -0.000009445 9 6 0.000018630 0.000115466 -0.000072260 10 1 0.000015102 -0.000003828 -0.000024477 11 1 -0.000045059 0.000034342 -0.000019432 12 6 0.000206651 0.000122403 -0.000047378 13 1 0.000029563 -0.000013684 -0.000046155 14 1 -0.000026705 -0.000020007 0.000000618 15 6 -0.000007859 0.000275932 -0.000181793 16 6 0.000105636 -0.000070988 0.000003784 17 6 0.000139428 -0.000206788 -0.000326470 18 1 -0.000021590 -0.000006806 -0.000015063 19 1 -0.000020240 0.000005606 -0.000001998 20 1 0.000007351 0.000009071 -0.000015323 21 1 0.000085117 0.000041434 0.000043006 22 8 -0.000220692 -0.000023939 0.000130677 23 8 -0.000142340 -0.000032180 0.000152178 ------------------------------------------------------------------- Cartesian Forces: Max 0.000326470 RMS 0.000098526 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000204768 RMS 0.000047327 Search for a saddle point. Step number 62 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 19 20 26 27 31 32 34 35 36 38 39 40 46 47 51 52 53 54 55 56 57 59 60 61 62 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.19775 0.00091 0.00166 0.00347 0.00488 Eigenvalues --- 0.00736 0.01064 0.01140 0.01378 0.01500 Eigenvalues --- 0.01933 0.01980 0.02190 0.02237 0.02443 Eigenvalues --- 0.02604 0.02958 0.03052 0.03491 0.03636 Eigenvalues --- 0.03843 0.04129 0.04383 0.04851 0.05071 Eigenvalues --- 0.05799 0.05928 0.06136 0.06331 0.07277 Eigenvalues --- 0.07536 0.08078 0.08409 0.08885 0.09976 Eigenvalues --- 0.10328 0.10664 0.11687 0.13987 0.17890 Eigenvalues --- 0.19375 0.20212 0.22190 0.22661 0.23026 Eigenvalues --- 0.23819 0.24058 0.24911 0.26545 0.26956 Eigenvalues --- 0.27670 0.28089 0.28337 0.28584 0.28799 Eigenvalues --- 0.29187 0.33486 0.36538 0.45117 0.46374 Eigenvalues --- 0.49935 0.56132 0.67799 Eigenvectors required to have negative eigenvalues: R6 R18 R7 A29 D58 1 -0.56992 0.20861 0.20117 -0.18861 -0.17330 R2 D38 A22 R1 D36 1 -0.16713 -0.15124 -0.14379 0.14332 -0.14182 RFO step: Lambda0=7.816068042D-07 Lambda=-1.87463879D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00147141 RMS(Int)= 0.00000224 Iteration 2 RMS(Cart)= 0.00000187 RMS(Int)= 0.00000130 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000130 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62360 0.00001 0.00000 -0.00002 -0.00002 2.62358 R2 2.66039 -0.00007 0.00000 0.00025 0.00025 2.66063 R3 2.05236 0.00000 0.00000 -0.00009 -0.00009 2.05227 R4 2.05810 0.00004 0.00000 0.00022 0.00022 2.05832 R5 2.85300 0.00018 0.00000 0.00066 0.00066 2.85366 R6 4.05279 -0.00016 0.00000 -0.00461 -0.00461 4.04818 R7 2.62398 0.00020 0.00000 -0.00036 -0.00036 2.62362 R8 2.05847 0.00001 0.00000 -0.00013 -0.00013 2.05834 R9 2.85349 0.00013 0.00000 0.00018 0.00018 2.85366 R10 2.05218 0.00000 0.00000 0.00009 0.00009 2.05227 R11 2.09997 0.00003 0.00000 0.00006 0.00006 2.10002 R12 2.08965 -0.00004 0.00000 -0.00017 -0.00017 2.08948 R13 2.91512 -0.00001 0.00000 -0.00009 -0.00009 2.91502 R14 5.21240 0.00001 0.00000 0.00085 0.00085 5.21325 R15 2.09996 0.00003 0.00000 0.00007 0.00007 2.10003 R16 2.08959 -0.00008 0.00000 -0.00013 -0.00013 2.08947 R17 5.21402 -0.00002 0.00000 -0.00107 -0.00107 5.21295 R18 2.64439 0.00019 0.00000 0.00003 0.00003 2.64442 R19 2.02851 -0.00001 0.00000 -0.00039 -0.00039 2.02813 R20 2.66736 0.00019 0.00000 -0.00006 -0.00006 2.66730 R21 2.07334 0.00000 0.00000 -0.00002 -0.00002 2.07332 R22 2.07457 0.00000 0.00000 0.00008 0.00008 2.07465 R23 2.74662 -0.00007 0.00000 -0.00074 -0.00074 2.74588 R24 2.74562 0.00004 0.00000 0.00026 0.00026 2.74588 R25 2.02779 0.00007 0.00000 0.00033 0.00033 2.02811 R26 2.66621 0.00016 0.00000 0.00099 0.00099 2.66720 A1 2.06067 -0.00004 0.00000 -0.00043 -0.00043 2.06025 A2 2.10976 0.00001 0.00000 0.00016 0.00016 2.10992 A3 2.09675 0.00003 0.00000 0.00021 0.00021 2.09696 A4 2.09682 -0.00003 0.00000 -0.00022 -0.00022 2.09660 A5 2.09497 0.00004 0.00000 -0.00047 -0.00047 2.09449 A6 1.70094 -0.00003 0.00000 0.00123 0.00123 1.70217 A7 2.01611 0.00000 0.00000 -0.00009 -0.00009 2.01603 A8 1.71249 0.00005 0.00000 -0.00022 -0.00022 1.71227 A9 1.66143 -0.00002 0.00000 0.00087 0.00087 1.66230 A10 2.09626 -0.00001 0.00000 0.00027 0.00027 2.09653 A11 2.09343 0.00002 0.00000 0.00105 0.00104 2.09447 A12 2.01612 -0.00001 0.00000 -0.00010 -0.00010 2.01602 A13 2.05973 0.00003 0.00000 0.00052 0.00052 2.06026 A14 2.09729 -0.00002 0.00000 -0.00033 -0.00033 2.09696 A15 2.11001 -0.00001 0.00000 -0.00011 -0.00012 2.10990 A16 1.87898 -0.00001 0.00000 -0.00019 -0.00019 1.87879 A17 1.93883 0.00001 0.00000 0.00008 0.00008 1.93891 A18 1.96856 0.00004 0.00000 0.00035 0.00035 1.96891 A19 1.83850 0.00001 0.00000 0.00000 0.00000 1.83850 A20 1.90590 0.00001 0.00000 0.00018 0.00018 1.90608 A21 1.92754 -0.00005 0.00000 -0.00043 -0.00043 1.92712 A22 1.34496 -0.00003 0.00000 -0.00109 -0.00109 1.34387 A23 1.96921 -0.00008 0.00000 -0.00032 -0.00032 1.96889 A24 1.87830 0.00009 0.00000 0.00046 0.00046 1.87876 A25 1.93916 -0.00004 0.00000 -0.00022 -0.00021 1.93895 A26 1.90632 -0.00003 0.00000 -0.00028 -0.00028 1.90604 A27 1.92688 0.00008 0.00000 0.00026 0.00027 1.92714 A28 1.83841 -0.00002 0.00000 0.00012 0.00012 1.83853 A29 1.34183 -0.00005 0.00000 0.00201 0.00201 1.34384 A30 1.73892 -0.00001 0.00000 -0.00158 -0.00158 1.73734 A31 0.97367 -0.00001 0.00000 -0.00142 -0.00141 0.97226 A32 2.54740 0.00009 0.00000 0.00086 0.00086 2.54826 A33 2.29778 0.00003 0.00000 0.00171 0.00171 2.29948 A34 1.90585 -0.00007 0.00000 0.00033 0.00033 1.90619 A35 1.94694 0.00003 0.00000 0.00031 0.00031 1.94725 A36 2.03088 0.00000 0.00000 -0.00009 -0.00009 2.03079 A37 1.88573 0.00001 0.00000 0.00040 0.00040 1.88613 A38 1.88620 -0.00002 0.00000 -0.00012 -0.00012 1.88608 A39 1.89725 -0.00002 0.00000 0.00015 0.00015 1.89740 A40 1.89783 -0.00003 0.00000 -0.00041 -0.00041 1.89742 A41 1.85868 0.00006 0.00000 0.00009 0.00009 1.85877 A42 0.88372 0.00004 0.00000 0.00021 0.00021 0.88393 A43 1.88131 0.00000 0.00000 0.00119 0.00119 1.88250 A44 1.53067 0.00004 0.00000 0.00232 0.00233 1.53300 A45 1.77918 -0.00001 0.00000 -0.00024 -0.00024 1.77895 A46 1.73586 -0.00002 0.00000 0.00148 0.00148 1.73734 A47 0.97123 0.00001 0.00000 0.00086 0.00087 0.97210 A48 2.54858 0.00005 0.00000 -0.00046 -0.00046 2.54812 A49 2.30077 -0.00002 0.00000 -0.00119 -0.00120 2.29957 A50 1.90678 -0.00003 0.00000 -0.00056 -0.00056 1.90622 A51 1.94750 0.00003 0.00000 -0.00015 -0.00015 1.94735 A52 1.86964 0.00003 0.00000 0.00013 0.00013 1.86978 A53 1.86988 0.00001 0.00000 -0.00014 -0.00014 1.86975 D1 2.94943 -0.00002 0.00000 0.00114 0.00114 2.95057 D2 -0.61734 -0.00001 0.00000 -0.00098 -0.00098 -0.61832 D3 1.13557 -0.00005 0.00000 0.00069 0.00069 1.13626 D4 -0.00112 0.00000 0.00000 0.00148 0.00148 0.00037 D5 2.71529 0.00001 0.00000 -0.00063 -0.00063 2.71466 D6 -1.81498 -0.00003 0.00000 0.00103 0.00103 -1.81395 D7 -0.00107 0.00002 0.00000 0.00100 0.00100 -0.00007 D8 -2.95228 0.00001 0.00000 0.00054 0.00054 -2.95174 D9 2.95096 0.00000 0.00000 0.00065 0.00065 2.95161 D10 -0.00025 -0.00001 0.00000 0.00019 0.00019 -0.00006 D11 -1.51801 -0.00001 0.00000 0.00235 0.00235 -1.51566 D12 2.76064 -0.00002 0.00000 0.00242 0.00242 2.76306 D13 0.58577 0.00001 0.00000 0.00266 0.00266 0.58843 D14 1.21722 -0.00001 0.00000 0.00030 0.00030 1.21752 D15 -0.78732 -0.00002 0.00000 0.00037 0.00037 -0.78695 D16 -2.96219 0.00002 0.00000 0.00061 0.00061 -2.96158 D17 2.98989 0.00003 0.00000 0.00048 0.00048 2.99037 D18 0.98536 0.00002 0.00000 0.00055 0.00055 0.98590 D19 -1.18951 0.00006 0.00000 0.00079 0.00079 -1.18873 D20 -2.53125 -0.00001 0.00000 0.00011 0.00011 -2.53114 D21 -1.00053 -0.00002 0.00000 0.00118 0.00119 -0.99934 D22 2.95311 -0.00002 0.00000 0.00124 0.00124 2.95434 D23 1.00566 -0.00006 0.00000 0.00091 0.00091 1.00657 D24 1.62233 0.00002 0.00000 0.00009 0.00009 1.62242 D25 -3.13013 0.00001 0.00000 0.00116 0.00117 -3.12897 D26 0.82350 0.00001 0.00000 0.00122 0.00122 0.82471 D27 -1.12395 -0.00003 0.00000 0.00089 0.00089 -1.12306 D28 -0.41508 0.00002 0.00000 0.00004 0.00004 -0.41504 D29 1.11565 0.00000 0.00000 0.00111 0.00111 1.11676 D30 -1.21391 0.00001 0.00000 0.00116 0.00116 -1.21275 D31 3.12183 -0.00003 0.00000 0.00084 0.00084 3.12267 D32 -2.95174 -0.00001 0.00000 0.00102 0.00102 -2.95072 D33 -0.00199 0.00000 0.00000 0.00147 0.00147 -0.00052 D34 0.62058 0.00001 0.00000 -0.00217 -0.00218 0.61841 D35 -2.71285 0.00002 0.00000 -0.00173 -0.00173 -2.71458 D36 -0.59221 0.00000 0.00000 0.00382 0.00382 -0.58840 D37 1.51202 -0.00004 0.00000 0.00358 0.00358 1.51560 D38 -2.76695 -0.00003 0.00000 0.00387 0.00387 -2.76308 D39 2.96115 0.00001 0.00000 0.00069 0.00069 2.96184 D40 -1.21780 -0.00002 0.00000 0.00045 0.00045 -1.21734 D41 0.78642 -0.00001 0.00000 0.00074 0.00074 0.78716 D42 -0.72375 0.00002 0.00000 0.00068 0.00068 -0.72308 D43 -2.75335 0.00002 0.00000 0.00087 0.00087 -2.75248 D44 1.47410 0.00003 0.00000 0.00087 0.00087 1.47497 D45 0.00374 0.00003 0.00000 -0.00377 -0.00377 -0.00003 D46 -2.08440 -0.00001 0.00000 -0.00395 -0.00395 -2.08835 D47 2.18517 -0.00001 0.00000 -0.00408 -0.00408 2.18109 D48 2.09204 0.00004 0.00000 -0.00366 -0.00366 2.08838 D49 0.00390 0.00001 0.00000 -0.00384 -0.00384 0.00005 D50 -2.00971 0.00000 0.00000 -0.00398 -0.00398 -2.01369 D51 -2.17729 0.00003 0.00000 -0.00380 -0.00380 -2.18109 D52 2.01775 0.00000 0.00000 -0.00398 -0.00398 2.01377 D53 0.00414 -0.00001 0.00000 -0.00412 -0.00412 0.00003 D54 0.59753 0.00003 0.00000 0.00027 0.00027 0.59780 D55 -1.24043 0.00002 0.00000 -0.00006 -0.00006 -1.24050 D56 2.68952 0.00003 0.00000 0.00304 0.00304 2.69256 D57 1.33738 -0.00001 0.00000 0.00144 0.00144 1.33882 D58 0.72217 -0.00011 0.00000 0.00074 0.00074 0.72291 D59 -1.47627 -0.00004 0.00000 0.00111 0.00111 -1.47516 D60 2.75108 -0.00003 0.00000 0.00124 0.00124 2.75232 D61 1.24071 -0.00002 0.00000 0.00000 0.00000 1.24071 D62 -2.69658 0.00003 0.00000 0.00405 0.00405 -2.69253 D63 -1.34032 -0.00001 0.00000 0.00146 0.00146 -1.33886 D64 -0.89926 -0.00007 0.00000 -0.00111 -0.00111 -0.90036 D65 0.00042 -0.00003 0.00000 -0.00052 -0.00052 -0.00010 D66 0.90425 -0.00002 0.00000 0.00279 0.00279 0.90704 D67 -2.81931 -0.00004 0.00000 -0.00115 -0.00115 -2.82046 D68 -1.81107 -0.00003 0.00000 0.00330 0.00330 -1.80778 D69 -0.91140 0.00001 0.00000 0.00388 0.00389 -0.90751 D70 -0.00756 0.00002 0.00000 0.00720 0.00720 -0.00037 D71 2.55206 0.00000 0.00000 0.00325 0.00325 2.55531 D72 1.92170 -0.00002 0.00000 -0.00149 -0.00149 1.92020 D73 2.82137 0.00001 0.00000 -0.00091 -0.00091 2.82046 D74 -2.55798 0.00002 0.00000 0.00241 0.00240 -2.55557 D75 0.00164 0.00000 0.00000 -0.00154 -0.00154 0.00010 D76 2.45591 0.00001 0.00000 -0.00103 -0.00104 2.45487 D77 -0.09728 0.00001 0.00000 0.00077 0.00077 -0.09651 D78 -2.77464 0.00000 0.00000 -0.00350 -0.00350 -2.77814 D79 -2.17402 -0.00001 0.00000 -0.00134 -0.00134 -2.17535 D80 1.89071 -0.00001 0.00000 -0.00159 -0.00159 1.88912 D81 -0.15128 0.00000 0.00000 -0.00123 -0.00123 -0.15251 D82 2.17469 0.00003 0.00000 0.00075 0.00075 2.17544 D83 -1.88933 0.00001 0.00000 0.00028 0.00028 -1.88905 D84 0.15227 0.00000 0.00000 0.00030 0.00030 0.15257 D85 -1.89275 0.00001 0.00000 0.00070 0.00070 -1.89205 D86 -2.45457 0.00002 0.00000 -0.00019 -0.00019 -2.45476 D87 0.09464 0.00000 0.00000 0.00171 0.00171 0.09635 D88 2.78007 -0.00004 0.00000 -0.00172 -0.00173 2.77835 Item Value Threshold Converged? Maximum Force 0.000205 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.006474 0.001800 NO RMS Displacement 0.001472 0.001200 NO Predicted change in Energy=-5.465339D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.616621 -1.344815 -1.641107 2 6 0 -2.228364 -1.335893 -1.653235 3 6 0 -3.517715 1.043767 -1.460005 4 6 0 -4.285652 -0.110041 -1.540887 5 1 0 -4.167241 -2.274159 -1.529011 6 1 0 -1.674754 -2.268227 -1.549963 7 1 0 -3.984312 1.994128 -1.204047 8 1 0 -5.354623 -0.082724 -1.351198 9 6 0 -1.486327 -0.210980 -2.334658 10 1 0 -1.376017 -0.481064 -3.406964 11 1 0 -0.454347 -0.123078 -1.947528 12 6 0 -2.219306 1.141861 -2.224790 13 1 0 -2.456522 1.513079 -3.245029 14 1 0 -1.553884 1.906309 -1.782748 15 6 0 -2.600198 0.638321 0.432466 16 6 0 -3.825866 -0.919076 1.608896 17 6 0 -1.935178 -0.588902 0.332988 18 1 0 -2.239377 1.649079 0.428423 19 1 0 -3.831330 -1.010708 2.702202 20 1 0 -4.688991 -1.343873 1.079881 21 1 0 -0.895157 -0.831716 0.227045 22 8 0 -2.616164 -1.550651 1.109785 23 8 0 -3.722716 0.491442 1.275463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388338 0.000000 3 C 2.397478 2.713400 0.000000 4 C 1.407947 2.397451 1.388360 0.000000 5 H 1.086014 2.157549 3.381608 2.167387 0.000000 6 H 2.152172 1.089218 3.791292 3.387424 2.492582 7 H 3.387441 3.791327 1.089227 2.152161 4.284546 8 H 2.167389 3.381591 2.157557 1.086014 2.498776 9 C 2.510925 1.510094 2.542821 2.911440 3.477509 10 H 2.980708 2.129036 3.271487 3.476475 3.812194 11 H 3.403897 2.169024 3.314126 3.852847 4.311367 12 C 2.911483 2.542837 1.510094 2.510930 3.993463 13 H 3.476486 3.271468 2.129013 2.980660 4.496048 14 H 3.852888 3.314146 2.169049 3.403927 4.936631 15 C 3.043953 2.895846 2.141884 2.700912 3.845198 16 C 3.284441 3.656124 3.655935 3.284368 3.435002 17 C 2.701056 2.142203 2.895661 3.043920 3.359945 18 H 3.891421 3.639159 2.359388 3.340649 4.789572 19 H 4.361428 4.652426 4.652223 4.361355 4.428578 20 H 2.924680 3.677590 3.677463 2.924629 2.818505 21 H 3.340603 2.359468 3.638871 3.891254 3.983831 22 O 2.934398 2.798355 3.761332 3.447988 3.145242 23 O 3.448112 3.761583 2.798190 2.934367 3.963739 6 7 8 9 10 6 H 0.000000 7 H 4.860184 0.000000 8 H 4.284550 2.492533 0.000000 9 C 2.209868 3.518624 3.993414 0.000000 10 H 2.594542 4.216945 4.496016 1.111285 0.000000 11 H 2.499823 4.182820 4.936593 1.105703 1.762834 12 C 3.518611 2.209870 3.477497 1.542565 2.177742 13 H 4.216952 2.594448 3.812109 2.177713 2.273834 14 H 4.182768 2.499918 4.311392 2.189082 2.892968 15 C 3.637924 2.536171 3.359795 3.101450 4.182447 16 C 4.052885 4.052716 3.434929 4.639661 5.599327 17 C 2.536426 3.637784 3.845166 2.731415 3.783059 18 H 4.424715 2.414295 3.983837 3.414897 4.471364 19 H 4.930830 4.930641 4.428501 5.613248 6.605376 20 H 4.105622 4.105503 2.818459 4.816594 5.643759 21 H 2.414352 4.424511 4.789434 2.701318 3.682419 22 O 2.911259 4.448720 3.963636 3.864639 4.804478 23 O 4.448927 2.911093 3.145177 4.304393 5.327090 11 12 13 14 15 11 H 0.000000 12 C 2.189070 0.000000 13 H 2.892961 1.111289 0.000000 14 H 2.313990 1.105698 1.762853 0.000000 15 C 3.293748 2.731234 3.782832 2.758575 0.000000 16 C 4.964766 4.639573 5.599202 4.964670 2.304720 17 C 2.758733 3.101370 4.182384 3.293600 1.399365 18 H 3.460061 2.701335 3.682377 2.329237 1.073239 19 H 5.814799 5.613147 6.605237 5.814681 3.063769 20 H 5.346752 4.816541 5.643664 5.346702 2.951490 21 H 2.329217 3.414655 4.471155 3.459764 2.260613 22 O 4.007316 4.304243 5.326944 4.630956 2.291422 23 O 4.631149 3.864590 4.804356 4.007285 1.411476 16 17 18 19 20 16 C 0.000000 17 C 2.304703 0.000000 18 H 3.241279 2.260576 0.000000 19 H 1.097153 3.063737 3.844327 0.000000 20 H 1.097858 2.951493 3.922088 1.865075 0.000000 21 H 3.241327 1.073232 2.828750 3.844418 3.922092 22 O 1.453058 1.411424 3.293099 2.074598 2.083330 23 O 1.453059 2.291439 2.063467 2.074569 2.083344 21 22 23 21 H 0.000000 22 O 2.063483 0.000000 23 O 3.293177 2.328530 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 -0.600477 -0.704157 1.452446 2 6 0 -0.990797 -1.356732 0.290862 3 6 0 -0.990513 1.356668 0.291078 4 6 0 -0.600370 0.703790 1.452577 5 1 0 -0.138736 -1.249681 2.270142 6 1 0 -0.836501 -2.430110 0.188633 7 1 0 -0.836138 2.430074 0.189189 8 1 0 -0.138596 1.249095 2.270400 9 6 0 -2.081152 -0.771125 -0.574340 10 1 0 -3.054790 -1.136698 -0.182753 11 1 0 -2.018547 -1.156766 -1.608719 12 6 0 -2.080981 0.771440 -0.574239 13 1 0 -3.054535 1.137135 -0.182545 14 1 0 -2.018320 1.157224 -1.608556 15 6 0 0.622546 0.699806 -0.955614 16 6 0 2.404126 -0.000135 0.328049 17 6 0 0.622540 -0.699559 -0.955855 18 1 0 0.295349 1.414594 -1.686272 19 1 0 3.449628 -0.000124 -0.004622 20 1 0 2.237971 -0.000286 1.413261 21 1 0 0.295095 -1.414156 -1.686580 22 8 0 1.749218 -1.164282 -0.243995 23 8 0 1.749356 1.164248 -0.243675 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533809 1.0813803 0.9942280 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.1387594346 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex2\exo\endo ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000658 0.000012 -0.000457 Ang= 0.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.615377020216E-02 A.U. after 14 cycles NFock= 13 Conv=0.51D-08 -V/T= 0.9998 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 -0.000001711 0.000001836 0.000001693 2 6 -0.000002161 0.000001844 -0.000002597 3 6 -0.000008114 -0.000007156 0.000001918 4 6 -0.000003103 0.000000229 -0.000000572 5 1 -0.000000636 -0.000000607 0.000000221 6 1 -0.000001327 -0.000001118 0.000000046 7 1 0.000000495 -0.000000072 0.000001745 8 1 0.000000013 -0.000000297 0.000000573 9 6 0.000012141 0.000004184 0.000011204 10 1 -0.000005640 -0.000001014 0.000000106 11 1 -0.000003072 0.000001492 -0.000000291 12 6 0.000007605 -0.000001198 -0.000003027 13 1 -0.000001743 -0.000000419 0.000000374 14 1 -0.000000874 -0.000003297 -0.000000137 15 6 0.000007849 0.000001345 0.000007140 16 6 -0.000014550 0.000001145 0.000002750 17 6 0.000004916 0.000015901 -0.000007003 18 1 0.000002121 0.000001954 -0.000003575 19 1 -0.000000230 -0.000002762 0.000001302 20 1 0.000000145 -0.000000147 -0.000000505 21 1 -0.000000109 0.000000726 -0.000000655 22 8 0.000000077 -0.000006436 0.000000714 23 8 0.000007911 -0.000006132 -0.000011423 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015901 RMS 0.000004734 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010335 RMS 0.000002394 Search for a saddle point. Step number 63 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 19 20 26 27 31 32 34 35 36 38 39 40 46 47 51 52 53 54 55 56 57 59 60 61 62 63 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.19690 0.00074 0.00196 0.00381 0.00479 Eigenvalues --- 0.00745 0.01058 0.01138 0.01369 0.01489 Eigenvalues --- 0.01927 0.01978 0.02201 0.02236 0.02451 Eigenvalues --- 0.02618 0.02950 0.03047 0.03504 0.03635 Eigenvalues --- 0.03840 0.04139 0.04387 0.04852 0.05079 Eigenvalues --- 0.05795 0.05935 0.06131 0.06331 0.07271 Eigenvalues --- 0.07541 0.08046 0.08413 0.08885 0.09988 Eigenvalues --- 0.10337 0.10671 0.11697 0.14002 0.17972 Eigenvalues --- 0.19381 0.20217 0.22227 0.22664 0.23039 Eigenvalues --- 0.23838 0.24067 0.24926 0.26562 0.26957 Eigenvalues --- 0.27674 0.28102 0.28348 0.28598 0.28805 Eigenvalues --- 0.29277 0.33520 0.36572 0.45177 0.46421 Eigenvalues --- 0.49932 0.56141 0.67820 Eigenvectors required to have negative eigenvalues: R6 R18 R7 A29 D58 1 -0.57424 0.20844 0.20086 -0.18841 -0.17192 R2 D38 R1 A22 D36 1 -0.16762 -0.15007 0.14380 -0.14269 -0.14202 RFO step: Lambda0=8.799919127D-12 Lambda=-1.14602682D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00008667 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62358 0.00000 0.00000 0.00003 0.00003 2.62361 R2 2.66063 0.00000 0.00000 -0.00001 -0.00001 2.66063 R3 2.05227 0.00000 0.00000 0.00000 0.00000 2.05227 R4 2.05832 0.00000 0.00000 0.00001 0.00001 2.05833 R5 2.85366 0.00000 0.00000 0.00002 0.00002 2.85368 R6 4.04818 0.00000 0.00000 -0.00039 -0.00039 4.04779 R7 2.62362 0.00000 0.00000 -0.00003 -0.00003 2.62359 R8 2.05834 0.00000 0.00000 -0.00001 -0.00001 2.05833 R9 2.85366 0.00001 0.00000 0.00001 0.00001 2.85368 R10 2.05227 0.00000 0.00000 0.00000 0.00000 2.05227 R11 2.10002 0.00000 0.00000 0.00000 0.00000 2.10003 R12 2.08948 0.00000 0.00000 -0.00002 -0.00002 2.08945 R13 2.91502 0.00000 0.00000 0.00001 0.00001 2.91503 R14 5.21325 0.00000 0.00000 -0.00021 -0.00021 5.21304 R15 2.10003 0.00000 0.00000 -0.00001 -0.00001 2.10003 R16 2.08947 0.00000 0.00000 0.00001 0.00001 2.08947 R17 5.21295 -0.00001 0.00000 -0.00006 -0.00006 5.21289 R18 2.64442 -0.00001 0.00000 -0.00002 -0.00002 2.64440 R19 2.02813 0.00000 0.00000 0.00000 0.00000 2.02812 R20 2.66730 0.00000 0.00000 -0.00006 -0.00006 2.66724 R21 2.07332 0.00000 0.00000 0.00000 0.00000 2.07332 R22 2.07465 0.00000 0.00000 0.00000 0.00000 2.07465 R23 2.74588 0.00001 0.00000 0.00004 0.00004 2.74592 R24 2.74588 0.00000 0.00000 0.00002 0.00002 2.74590 R25 2.02811 0.00000 0.00000 0.00001 0.00001 2.02812 R26 2.66720 0.00001 0.00000 0.00007 0.00007 2.66727 A1 2.06025 0.00000 0.00000 0.00000 0.00000 2.06025 A2 2.10992 0.00000 0.00000 -0.00001 -0.00001 2.10991 A3 2.09696 0.00000 0.00000 0.00000 0.00000 2.09696 A4 2.09660 0.00000 0.00000 -0.00005 -0.00005 2.09655 A5 2.09449 0.00000 0.00000 -0.00001 -0.00001 2.09448 A6 1.70217 0.00000 0.00000 0.00011 0.00011 1.70228 A7 2.01603 0.00000 0.00000 0.00001 0.00001 2.01604 A8 1.71227 0.00000 0.00000 -0.00002 -0.00002 1.71225 A9 1.66230 0.00000 0.00000 0.00001 0.00001 1.66232 A10 2.09653 0.00000 0.00000 0.00002 0.00002 2.09656 A11 2.09447 0.00000 0.00000 0.00002 0.00002 2.09450 A12 2.01602 0.00000 0.00000 0.00001 0.00001 2.01603 A13 2.06026 0.00000 0.00000 -0.00001 -0.00001 2.06024 A14 2.09696 0.00000 0.00000 0.00000 0.00000 2.09696 A15 2.10990 0.00000 0.00000 0.00001 0.00001 2.10991 A16 1.87879 0.00000 0.00000 -0.00008 -0.00008 1.87871 A17 1.93891 0.00000 0.00000 0.00004 0.00004 1.93894 A18 1.96891 0.00000 0.00000 -0.00003 -0.00003 1.96888 A19 1.83850 0.00000 0.00000 0.00010 0.00010 1.83860 A20 1.90608 0.00000 0.00000 -0.00004 -0.00004 1.90604 A21 1.92712 0.00000 0.00000 0.00002 0.00002 1.92714 A22 1.34387 0.00000 0.00000 -0.00005 -0.00005 1.34382 A23 1.96889 0.00000 0.00000 0.00001 0.00001 1.96890 A24 1.87876 0.00000 0.00000 -0.00002 -0.00002 1.87874 A25 1.93895 0.00000 0.00000 0.00000 0.00000 1.93895 A26 1.90604 0.00000 0.00000 0.00002 0.00002 1.90606 A27 1.92714 0.00000 0.00000 -0.00004 -0.00004 1.92710 A28 1.83853 0.00000 0.00000 0.00004 0.00004 1.83856 A29 1.34384 0.00000 0.00000 0.00006 0.00006 1.34390 A30 1.73734 0.00000 0.00000 -0.00005 -0.00005 1.73729 A31 0.97226 0.00000 0.00000 -0.00005 -0.00005 0.97221 A32 2.54826 0.00000 0.00000 -0.00005 -0.00005 2.54821 A33 2.29948 0.00000 0.00000 0.00004 0.00004 2.29952 A34 1.90619 0.00000 0.00000 0.00002 0.00002 1.90621 A35 1.94725 0.00000 0.00000 0.00007 0.00007 1.94732 A36 2.03079 0.00000 0.00000 0.00000 0.00000 2.03079 A37 1.88613 0.00000 0.00000 -0.00002 -0.00002 1.88611 A38 1.88608 0.00000 0.00000 0.00005 0.00005 1.88614 A39 1.89740 0.00000 0.00000 0.00001 0.00001 1.89740 A40 1.89742 0.00000 0.00000 -0.00001 -0.00001 1.89741 A41 1.85877 -0.00001 0.00000 -0.00004 -0.00004 1.85872 A42 0.88393 0.00000 0.00000 0.00006 0.00006 0.88399 A43 1.88250 0.00000 0.00000 0.00007 0.00007 1.88256 A44 1.53300 0.00000 0.00000 0.00015 0.00015 1.53315 A45 1.77895 0.00000 0.00000 -0.00004 -0.00004 1.77891 A46 1.73734 0.00000 0.00000 0.00005 0.00005 1.73739 A47 0.97210 0.00000 0.00000 0.00009 0.00009 0.97218 A48 2.54812 0.00000 0.00000 0.00001 0.00001 2.54813 A49 2.29957 0.00000 0.00000 -0.00003 -0.00003 2.29954 A50 1.90622 0.00000 0.00000 -0.00003 -0.00003 1.90619 A51 1.94735 0.00000 0.00000 -0.00006 -0.00006 1.94729 A52 1.86978 0.00000 0.00000 -0.00001 -0.00001 1.86977 A53 1.86975 0.00001 0.00000 0.00004 0.00004 1.86979 D1 2.95057 0.00000 0.00000 0.00004 0.00004 2.95062 D2 -0.61832 0.00000 0.00000 -0.00007 -0.00007 -0.61839 D3 1.13626 0.00000 0.00000 0.00001 0.00001 1.13627 D4 0.00037 0.00000 0.00000 0.00005 0.00005 0.00041 D5 2.71466 0.00000 0.00000 -0.00007 -0.00007 2.71460 D6 -1.81395 0.00000 0.00000 0.00001 0.00001 -1.81394 D7 -0.00007 0.00000 0.00000 0.00005 0.00005 -0.00002 D8 -2.95174 0.00000 0.00000 0.00006 0.00006 -2.95168 D9 2.95161 0.00000 0.00000 0.00005 0.00005 2.95166 D10 -0.00006 0.00000 0.00000 0.00005 0.00005 -0.00001 D11 -1.51566 0.00000 0.00000 0.00019 0.00019 -1.51548 D12 2.76306 0.00000 0.00000 0.00009 0.00009 2.76315 D13 0.58843 0.00000 0.00000 0.00006 0.00006 0.58849 D14 1.21752 0.00000 0.00000 0.00006 0.00006 1.21758 D15 -0.78695 0.00000 0.00000 -0.00003 -0.00003 -0.78698 D16 -2.96158 0.00000 0.00000 -0.00006 -0.00006 -2.96164 D17 2.99037 0.00000 0.00000 0.00005 0.00005 2.99042 D18 0.98590 0.00000 0.00000 -0.00004 -0.00004 0.98586 D19 -1.18873 0.00000 0.00000 -0.00008 -0.00008 -1.18880 D20 -2.53114 0.00000 0.00000 0.00001 0.00001 -2.53112 D21 -0.99934 0.00000 0.00000 0.00005 0.00005 -0.99929 D22 2.95434 0.00000 0.00000 0.00001 0.00001 2.95435 D23 1.00657 0.00000 0.00000 0.00003 0.00003 1.00660 D24 1.62242 0.00000 0.00000 0.00004 0.00004 1.62246 D25 -3.12897 0.00000 0.00000 0.00008 0.00008 -3.12889 D26 0.82471 0.00000 0.00000 0.00003 0.00003 0.82475 D27 -1.12306 0.00000 0.00000 0.00006 0.00006 -1.12300 D28 -0.41504 0.00000 0.00000 0.00003 0.00003 -0.41501 D29 1.11676 0.00000 0.00000 0.00007 0.00007 1.11683 D30 -1.21275 0.00000 0.00000 0.00002 0.00002 -1.21273 D31 3.12267 0.00000 0.00000 0.00005 0.00005 3.12272 D32 -2.95072 0.00000 0.00000 0.00011 0.00011 -2.95061 D33 -0.00052 0.00000 0.00000 0.00011 0.00011 -0.00041 D34 0.61841 0.00000 0.00000 -0.00004 -0.00004 0.61837 D35 -2.71458 0.00000 0.00000 -0.00004 -0.00004 -2.71462 D36 -0.58840 0.00000 0.00000 0.00003 0.00003 -0.58837 D37 1.51560 0.00000 0.00000 0.00005 0.00005 1.51565 D38 -2.76308 0.00000 0.00000 0.00008 0.00008 -2.76300 D39 2.96184 0.00000 0.00000 -0.00012 -0.00012 2.96172 D40 -1.21734 0.00000 0.00000 -0.00010 -0.00010 -1.21744 D41 0.78716 0.00000 0.00000 -0.00006 -0.00006 0.78710 D42 -0.72308 0.00000 0.00000 0.00007 0.00007 -0.72301 D43 -2.75248 0.00000 0.00000 0.00008 0.00008 -2.75240 D44 1.47497 0.00000 0.00000 0.00007 0.00007 1.47504 D45 -0.00003 0.00000 0.00000 -0.00005 -0.00005 -0.00008 D46 -2.08835 0.00000 0.00000 -0.00004 -0.00004 -2.08839 D47 2.18109 0.00000 0.00000 -0.00007 -0.00007 2.18102 D48 2.08838 0.00000 0.00000 -0.00019 -0.00019 2.08818 D49 0.00005 0.00000 0.00000 -0.00019 -0.00019 -0.00013 D50 -2.01369 0.00000 0.00000 -0.00022 -0.00022 -2.01391 D51 -2.18109 0.00000 0.00000 -0.00009 -0.00009 -2.18118 D52 2.01377 0.00000 0.00000 -0.00008 -0.00008 2.01369 D53 0.00003 0.00000 0.00000 -0.00011 -0.00011 -0.00009 D54 0.59780 0.00000 0.00000 -0.00003 -0.00003 0.59777 D55 -1.24050 0.00000 0.00000 -0.00007 -0.00007 -1.24056 D56 2.69256 0.00000 0.00000 0.00005 0.00005 2.69262 D57 1.33882 0.00000 0.00000 0.00003 0.00003 1.33885 D58 0.72291 0.00000 0.00000 0.00006 0.00006 0.72297 D59 -1.47516 0.00000 0.00000 0.00008 0.00008 -1.47507 D60 2.75232 0.00000 0.00000 0.00006 0.00006 2.75237 D61 1.24071 0.00000 0.00000 -0.00004 -0.00004 1.24067 D62 -2.69253 0.00000 0.00000 0.00007 0.00007 -2.69246 D63 -1.33886 0.00000 0.00000 0.00018 0.00018 -1.33868 D64 -0.90036 0.00000 0.00000 -0.00002 -0.00002 -0.90039 D65 -0.00010 0.00000 0.00000 0.00006 0.00006 -0.00005 D66 0.90704 0.00000 0.00000 0.00025 0.00025 0.90729 D67 -2.82046 0.00000 0.00000 0.00000 0.00000 -2.82047 D68 -1.80778 0.00000 0.00000 0.00012 0.00012 -1.80766 D69 -0.90751 0.00000 0.00000 0.00019 0.00019 -0.90732 D70 -0.00037 0.00000 0.00000 0.00039 0.00039 0.00002 D71 2.55531 0.00000 0.00000 0.00014 0.00014 2.55545 D72 1.92020 0.00000 0.00000 -0.00017 -0.00017 1.92004 D73 2.82046 0.00000 0.00000 -0.00009 -0.00009 2.82038 D74 -2.55557 0.00000 0.00000 0.00011 0.00011 -2.55547 D75 0.00010 0.00000 0.00000 -0.00014 -0.00014 -0.00004 D76 2.45487 0.00000 0.00000 -0.00020 -0.00020 2.45468 D77 -0.09651 0.00000 0.00000 0.00005 0.00005 -0.09646 D78 -2.77814 0.00000 0.00000 -0.00017 -0.00017 -2.77831 D79 -2.17535 0.00000 0.00000 -0.00017 -0.00017 -2.17552 D80 1.88912 0.00000 0.00000 -0.00017 -0.00017 1.88895 D81 -0.15251 0.00000 0.00000 -0.00014 -0.00014 -0.15265 D82 2.17544 0.00000 0.00000 0.00004 0.00004 2.17548 D83 -1.88905 0.00000 0.00000 0.00008 0.00008 -1.88897 D84 0.15257 0.00000 0.00000 0.00006 0.00006 0.15263 D85 -1.89205 0.00000 0.00000 0.00013 0.00013 -1.89192 D86 -2.45476 0.00000 0.00000 0.00007 0.00007 -2.45469 D87 0.09635 0.00000 0.00000 0.00018 0.00018 0.09653 D88 2.77835 0.00000 0.00000 -0.00001 -0.00001 2.77834 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000478 0.001800 YES RMS Displacement 0.000087 0.001200 YES Predicted change in Energy=-5.725720D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3883 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4079 -DE/DX = 0.0 ! ! R3 R(1,5) 1.086 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0892 -DE/DX = 0.0 ! ! R5 R(2,9) 1.5101 -DE/DX = 0.0 ! ! R6 R(2,17) 2.1422 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3884 -DE/DX = 0.0 ! ! R8 R(3,7) 1.0892 -DE/DX = 0.0 ! ! R9 R(3,12) 1.5101 -DE/DX = 0.0 ! ! R10 R(4,8) 1.086 -DE/DX = 0.0 ! ! R11 R(9,10) 1.1113 -DE/DX = 0.0 ! ! R12 R(9,11) 1.1057 -DE/DX = 0.0 ! ! R13 R(9,12) 1.5426 -DE/DX = 0.0 ! ! R14 R(11,17) 2.7587 -DE/DX = 0.0 ! ! R15 R(12,13) 1.1113 -DE/DX = 0.0 ! ! R16 R(12,14) 1.1057 -DE/DX = 0.0 ! ! R17 R(14,15) 2.7586 -DE/DX = 0.0 ! ! R18 R(15,17) 1.3994 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0732 -DE/DX = 0.0 ! ! R20 R(15,23) 1.4115 -DE/DX = 0.0 ! ! R21 R(16,19) 1.0972 -DE/DX = 0.0 ! ! R22 R(16,20) 1.0979 -DE/DX = 0.0 ! ! R23 R(16,22) 1.4531 -DE/DX = 0.0 ! ! R24 R(16,23) 1.4531 -DE/DX = 0.0 ! ! R25 R(17,21) 1.0732 -DE/DX = 0.0 ! ! R26 R(17,22) 1.4114 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.0434 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.8893 -DE/DX = 0.0 ! ! A3 A(4,1,5) 120.1467 -DE/DX = 0.0 ! ! A4 A(1,2,6) 120.1261 -DE/DX = 0.0 ! ! A5 A(1,2,9) 120.0056 -DE/DX = 0.0 ! ! A6 A(1,2,17) 97.5271 -DE/DX = 0.0 ! ! A7 A(6,2,9) 115.5098 -DE/DX = 0.0 ! ! A8 A(6,2,17) 98.1061 -DE/DX = 0.0 ! ! A9 A(9,2,17) 95.2429 -DE/DX = 0.0 ! ! A10 A(4,3,7) 120.1226 -DE/DX = 0.0 ! ! A11 A(4,3,12) 120.0045 -DE/DX = 0.0 ! ! A12 A(7,3,12) 115.5094 -DE/DX = 0.0 ! ! A13 A(1,4,3) 118.0442 -DE/DX = 0.0 ! ! A14 A(1,4,8) 120.1468 -DE/DX = 0.0 ! ! A15 A(3,4,8) 120.8883 -DE/DX = 0.0 ! ! A16 A(2,9,10) 107.6468 -DE/DX = 0.0 ! ! A17 A(2,9,11) 111.0911 -DE/DX = 0.0 ! ! A18 A(2,9,12) 112.8101 -DE/DX = 0.0 ! ! A19 A(10,9,11) 105.3382 -DE/DX = 0.0 ! ! A20 A(10,9,12) 109.2105 -DE/DX = 0.0 ! ! A21 A(11,9,12) 110.4157 -DE/DX = 0.0 ! ! A22 A(9,11,17) 76.998 -DE/DX = 0.0 ! ! A23 A(3,12,9) 112.8091 -DE/DX = 0.0 ! ! A24 A(3,12,13) 107.6449 -DE/DX = 0.0 ! ! A25 A(3,12,14) 111.0934 -DE/DX = 0.0 ! ! A26 A(9,12,13) 109.208 -DE/DX = 0.0 ! ! A27 A(9,12,14) 110.417 -DE/DX = 0.0 ! ! A28 A(13,12,14) 105.34 -DE/DX = 0.0 ! ! A29 A(12,14,15) 76.9962 -DE/DX = 0.0 ! ! A30 A(14,15,17) 99.5421 -DE/DX = 0.0 ! ! A31 A(14,15,18) 55.7062 -DE/DX = 0.0 ! ! A32 A(14,15,23) 146.0045 -DE/DX = 0.0 ! ! A33 A(17,15,18) 131.7507 -DE/DX = 0.0 ! ! A34 A(17,15,23) 109.2165 -DE/DX = 0.0 ! ! A35 A(18,15,23) 111.5691 -DE/DX = 0.0 ! ! A36 A(19,16,20) 116.3555 -DE/DX = 0.0 ! ! A37 A(19,16,22) 108.0671 -DE/DX = 0.0 ! ! A38 A(19,16,23) 108.0647 -DE/DX = 0.0 ! ! A39 A(20,16,22) 108.7128 -DE/DX = 0.0 ! ! A40 A(20,16,23) 108.7139 -DE/DX = 0.0 ! ! A41 A(22,16,23) 106.4995 -DE/DX = 0.0 ! ! A42 A(2,17,11) 50.6454 -DE/DX = 0.0 ! ! A43 A(2,17,15) 107.8591 -DE/DX = 0.0 ! ! A44 A(2,17,21) 87.8342 -DE/DX = 0.0 ! ! A45 A(2,17,22) 101.9261 -DE/DX = 0.0 ! ! A46 A(11,17,15) 99.5423 -DE/DX = 0.0 ! ! A47 A(11,17,21) 55.697 -DE/DX = 0.0 ! ! A48 A(11,17,22) 145.9966 -DE/DX = 0.0 ! ! A49 A(15,17,21) 131.7556 -DE/DX = 0.0 ! ! A50 A(15,17,22) 109.2183 -DE/DX = 0.0 ! ! A51 A(21,17,22) 111.5748 -DE/DX = 0.0 ! ! A52 A(16,22,17) 107.1304 -DE/DX = 0.0 ! ! A53 A(15,23,16) 107.1287 -DE/DX = 0.0 ! ! D1 D(4,1,2,6) 169.0554 -DE/DX = 0.0 ! ! D2 D(4,1,2,9) -35.4269 -DE/DX = 0.0 ! ! D3 D(4,1,2,17) 65.1027 -DE/DX = 0.0 ! ! D4 D(5,1,2,6) 0.021 -DE/DX = 0.0 ! ! D5 D(5,1,2,9) 155.5387 -DE/DX = 0.0 ! ! D6 D(5,1,2,17) -103.9317 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) -0.0041 -DE/DX = 0.0 ! ! D8 D(2,1,4,8) -169.1222 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) 169.1149 -DE/DX = 0.0 ! ! D10 D(5,1,4,8) -0.0033 -DE/DX = 0.0 ! ! D11 D(1,2,9,10) -86.8411 -DE/DX = 0.0 ! ! D12 D(1,2,9,11) 158.3116 -DE/DX = 0.0 ! ! D13 D(1,2,9,12) 33.7144 -DE/DX = 0.0 ! ! D14 D(6,2,9,10) 69.7587 -DE/DX = 0.0 ! ! D15 D(6,2,9,11) -45.0887 -DE/DX = 0.0 ! ! D16 D(6,2,9,12) -169.6859 -DE/DX = 0.0 ! ! D17 D(17,2,9,10) 171.3355 -DE/DX = 0.0 ! ! D18 D(17,2,9,11) 56.4882 -DE/DX = 0.0 ! ! D19 D(17,2,9,12) -68.109 -DE/DX = 0.0 ! ! D20 D(1,2,17,11) -145.0236 -DE/DX = 0.0 ! ! D21 D(1,2,17,15) -57.2579 -DE/DX = 0.0 ! ! D22 D(1,2,17,21) 169.2713 -DE/DX = 0.0 ! ! D23 D(1,2,17,22) 57.6723 -DE/DX = 0.0 ! ! D24 D(6,2,17,11) 92.9577 -DE/DX = 0.0 ! ! D25 D(6,2,17,15) -179.2767 -DE/DX = 0.0 ! ! D26 D(6,2,17,21) 47.2526 -DE/DX = 0.0 ! ! D27 D(6,2,17,22) -64.3465 -DE/DX = 0.0 ! ! D28 D(9,2,17,11) -23.7801 -DE/DX = 0.0 ! ! D29 D(9,2,17,15) 63.9855 -DE/DX = 0.0 ! ! D30 D(9,2,17,21) -69.4853 -DE/DX = 0.0 ! ! D31 D(9,2,17,22) 178.9157 -DE/DX = 0.0 ! ! D32 D(7,3,4,1) -169.0636 -DE/DX = 0.0 ! ! D33 D(7,3,4,8) -0.0299 -DE/DX = 0.0 ! ! D34 D(12,3,4,1) 35.432 -DE/DX = 0.0 ! ! D35 D(12,3,4,8) -155.5342 -DE/DX = 0.0 ! ! D36 D(4,3,12,9) -33.7128 -DE/DX = 0.0 ! ! D37 D(4,3,12,13) 86.8376 -DE/DX = 0.0 ! ! D38 D(4,3,12,14) -158.3128 -DE/DX = 0.0 ! ! D39 D(7,3,12,9) 169.7009 -DE/DX = 0.0 ! ! D40 D(7,3,12,13) -69.7486 -DE/DX = 0.0 ! ! D41 D(7,3,12,14) 45.101 -DE/DX = 0.0 ! ! D42 D(2,9,11,17) -41.4292 -DE/DX = 0.0 ! ! D43 D(10,9,11,17) -157.7057 -DE/DX = 0.0 ! ! D44 D(12,9,11,17) 84.5095 -DE/DX = 0.0 ! ! D45 D(2,9,12,3) -0.0017 -DE/DX = 0.0 ! ! D46 D(2,9,12,13) -119.6537 -DE/DX = 0.0 ! ! D47 D(2,9,12,14) 124.9673 -DE/DX = 0.0 ! ! D48 D(10,9,12,3) 119.6551 -DE/DX = 0.0 ! ! D49 D(10,9,12,13) 0.003 -DE/DX = 0.0 ! ! D50 D(10,9,12,14) -115.3759 -DE/DX = 0.0 ! ! D51 D(11,9,12,3) -124.9674 -DE/DX = 0.0 ! ! D52 D(11,9,12,13) 115.3806 -DE/DX = 0.0 ! ! D53 D(11,9,12,14) 0.0016 -DE/DX = 0.0 ! ! D54 D(9,11,17,2) 34.2515 -DE/DX = 0.0 ! ! D55 D(9,11,17,15) -71.0753 -DE/DX = 0.0 ! ! D56 D(9,11,17,21) 154.2726 -DE/DX = 0.0 ! ! D57 D(9,11,17,22) 76.7087 -DE/DX = 0.0 ! ! D58 D(3,12,14,15) 41.4197 -DE/DX = 0.0 ! ! D59 D(9,12,14,15) -84.5204 -DE/DX = 0.0 ! ! D60 D(13,12,14,15) 157.6961 -DE/DX = 0.0 ! ! D61 D(12,14,15,17) 71.0875 -DE/DX = 0.0 ! ! D62 D(12,14,15,18) -154.2705 -DE/DX = 0.0 ! ! D63 D(12,14,15,23) -76.7111 -DE/DX = 0.0 ! ! D64 D(14,15,17,2) -51.5871 -DE/DX = 0.0 ! ! D65 D(14,15,17,11) -0.0059 -DE/DX = 0.0 ! ! D66 D(14,15,17,21) 51.9698 -DE/DX = 0.0 ! ! D67 D(14,15,17,22) -161.6007 -DE/DX = 0.0 ! ! D68 D(18,15,17,2) -103.5779 -DE/DX = 0.0 ! ! D69 D(18,15,17,11) -51.9968 -DE/DX = 0.0 ! ! D70 D(18,15,17,21) -0.0211 -DE/DX = 0.0 ! ! D71 D(18,15,17,22) 146.4084 -DE/DX = 0.0 ! ! D72 D(23,15,17,2) 110.0196 -DE/DX = 0.0 ! ! D73 D(23,15,17,11) 161.6007 -DE/DX = 0.0 ! ! D74 D(23,15,17,21) -146.4236 -DE/DX = 0.0 ! ! D75 D(23,15,17,22) 0.0059 -DE/DX = 0.0 ! ! D76 D(14,15,23,16) 140.6539 -DE/DX = 0.0 ! ! D77 D(17,15,23,16) -5.5296 -DE/DX = 0.0 ! ! D78 D(18,15,23,16) -159.1757 -DE/DX = 0.0 ! ! D79 D(19,16,22,17) -124.6385 -DE/DX = 0.0 ! ! D80 D(20,16,22,17) 108.2387 -DE/DX = 0.0 ! ! D81 D(23,16,22,17) -8.7381 -DE/DX = 0.0 ! ! D82 D(19,16,23,15) 124.6434 -DE/DX = 0.0 ! ! D83 D(20,16,23,15) -108.2347 -DE/DX = 0.0 ! ! D84 D(22,16,23,15) 8.7415 -DE/DX = 0.0 ! ! D85 D(2,17,22,16) -108.4064 -DE/DX = 0.0 ! ! D86 D(11,17,22,16) -140.6473 -DE/DX = 0.0 ! ! D87 D(15,17,22,16) 5.5203 -DE/DX = 0.0 ! ! D88 D(21,17,22,16) 159.1876 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.616621 -1.344815 -1.641107 2 6 0 -2.228364 -1.335893 -1.653235 3 6 0 -3.517715 1.043767 -1.460005 4 6 0 -4.285652 -0.110041 -1.540887 5 1 0 -4.167241 -2.274159 -1.529011 6 1 0 -1.674754 -2.268227 -1.549963 7 1 0 -3.984312 1.994128 -1.204047 8 1 0 -5.354623 -0.082724 -1.351198 9 6 0 -1.486327 -0.210980 -2.334658 10 1 0 -1.376017 -0.481064 -3.406964 11 1 0 -0.454347 -0.123078 -1.947528 12 6 0 -2.219306 1.141861 -2.224790 13 1 0 -2.456522 1.513079 -3.245029 14 1 0 -1.553884 1.906309 -1.782748 15 6 0 -2.600198 0.638321 0.432466 16 6 0 -3.825866 -0.919076 1.608896 17 6 0 -1.935178 -0.588902 0.332988 18 1 0 -2.239377 1.649079 0.428423 19 1 0 -3.831330 -1.010708 2.702202 20 1 0 -4.688991 -1.343873 1.079881 21 1 0 -0.895157 -0.831716 0.227045 22 8 0 -2.616164 -1.550651 1.109785 23 8 0 -3.722716 0.491442 1.275463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388338 0.000000 3 C 2.397478 2.713400 0.000000 4 C 1.407947 2.397451 1.388360 0.000000 5 H 1.086014 2.157549 3.381608 2.167387 0.000000 6 H 2.152172 1.089218 3.791292 3.387424 2.492582 7 H 3.387441 3.791327 1.089227 2.152161 4.284546 8 H 2.167389 3.381591 2.157557 1.086014 2.498776 9 C 2.510925 1.510094 2.542821 2.911440 3.477509 10 H 2.980708 2.129036 3.271487 3.476475 3.812194 11 H 3.403897 2.169024 3.314126 3.852847 4.311367 12 C 2.911483 2.542837 1.510094 2.510930 3.993463 13 H 3.476486 3.271468 2.129013 2.980660 4.496048 14 H 3.852888 3.314146 2.169049 3.403927 4.936631 15 C 3.043953 2.895846 2.141884 2.700912 3.845198 16 C 3.284441 3.656124 3.655935 3.284368 3.435002 17 C 2.701056 2.142203 2.895661 3.043920 3.359945 18 H 3.891421 3.639159 2.359388 3.340649 4.789572 19 H 4.361428 4.652426 4.652223 4.361355 4.428578 20 H 2.924680 3.677590 3.677463 2.924629 2.818505 21 H 3.340603 2.359468 3.638871 3.891254 3.983831 22 O 2.934398 2.798355 3.761332 3.447988 3.145242 23 O 3.448112 3.761583 2.798190 2.934367 3.963739 6 7 8 9 10 6 H 0.000000 7 H 4.860184 0.000000 8 H 4.284550 2.492533 0.000000 9 C 2.209868 3.518624 3.993414 0.000000 10 H 2.594542 4.216945 4.496016 1.111285 0.000000 11 H 2.499823 4.182820 4.936593 1.105703 1.762834 12 C 3.518611 2.209870 3.477497 1.542565 2.177742 13 H 4.216952 2.594448 3.812109 2.177713 2.273834 14 H 4.182768 2.499918 4.311392 2.189082 2.892968 15 C 3.637924 2.536171 3.359795 3.101450 4.182447 16 C 4.052885 4.052716 3.434929 4.639661 5.599327 17 C 2.536426 3.637784 3.845166 2.731415 3.783059 18 H 4.424715 2.414295 3.983837 3.414897 4.471364 19 H 4.930830 4.930641 4.428501 5.613248 6.605376 20 H 4.105622 4.105503 2.818459 4.816594 5.643759 21 H 2.414352 4.424511 4.789434 2.701318 3.682419 22 O 2.911259 4.448720 3.963636 3.864639 4.804478 23 O 4.448927 2.911093 3.145177 4.304393 5.327090 11 12 13 14 15 11 H 0.000000 12 C 2.189070 0.000000 13 H 2.892961 1.111289 0.000000 14 H 2.313990 1.105698 1.762853 0.000000 15 C 3.293748 2.731234 3.782832 2.758575 0.000000 16 C 4.964766 4.639573 5.599202 4.964670 2.304720 17 C 2.758733 3.101370 4.182384 3.293600 1.399365 18 H 3.460061 2.701335 3.682377 2.329237 1.073239 19 H 5.814799 5.613147 6.605237 5.814681 3.063769 20 H 5.346752 4.816541 5.643664 5.346702 2.951490 21 H 2.329217 3.414655 4.471155 3.459764 2.260613 22 O 4.007316 4.304243 5.326944 4.630956 2.291422 23 O 4.631149 3.864590 4.804356 4.007285 1.411476 16 17 18 19 20 16 C 0.000000 17 C 2.304703 0.000000 18 H 3.241279 2.260576 0.000000 19 H 1.097153 3.063737 3.844327 0.000000 20 H 1.097858 2.951493 3.922088 1.865075 0.000000 21 H 3.241327 1.073232 2.828750 3.844418 3.922092 22 O 1.453058 1.411424 3.293099 2.074598 2.083330 23 O 1.453059 2.291439 2.063467 2.074569 2.083344 21 22 23 21 H 0.000000 22 O 2.063483 0.000000 23 O 3.293177 2.328530 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 -0.600477 -0.704157 1.452446 2 6 0 -0.990797 -1.356732 0.290862 3 6 0 -0.990513 1.356668 0.291078 4 6 0 -0.600370 0.703790 1.452577 5 1 0 -0.138736 -1.249681 2.270142 6 1 0 -0.836501 -2.430110 0.188633 7 1 0 -0.836138 2.430074 0.189189 8 1 0 -0.138596 1.249095 2.270400 9 6 0 -2.081152 -0.771125 -0.574340 10 1 0 -3.054790 -1.136698 -0.182753 11 1 0 -2.018547 -1.156766 -1.608719 12 6 0 -2.080981 0.771440 -0.574239 13 1 0 -3.054535 1.137135 -0.182545 14 1 0 -2.018320 1.157224 -1.608556 15 6 0 0.622546 0.699806 -0.955614 16 6 0 2.404126 -0.000135 0.328049 17 6 0 0.622540 -0.699559 -0.955855 18 1 0 0.295349 1.414594 -1.686272 19 1 0 3.449628 -0.000124 -0.004622 20 1 0 2.237971 -0.000286 1.413261 21 1 0 0.295095 -1.414156 -1.686580 22 8 0 1.749218 -1.164282 -0.243995 23 8 0 1.749356 1.164248 -0.243675 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533809 1.0813803 0.9942280 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16556 -1.08677 -1.05742 -0.96427 -0.95368 Alpha occ. eigenvalues -- -0.94493 -0.86781 -0.80107 -0.78772 -0.76550 Alpha occ. eigenvalues -- -0.65826 -0.63423 -0.62156 -0.60248 -0.58367 Alpha occ. eigenvalues -- -0.56781 -0.55264 -0.52881 -0.50293 -0.49928 Alpha occ. eigenvalues -- -0.49385 -0.48621 -0.46380 -0.46172 -0.44394 Alpha occ. eigenvalues -- -0.42939 -0.42392 -0.38879 -0.30845 -0.29895 Alpha virt. eigenvalues -- 0.01633 0.01788 0.06115 0.08347 0.08934 Alpha virt. eigenvalues -- 0.11346 0.14396 0.14882 0.16243 0.16811 Alpha virt. eigenvalues -- 0.17375 0.18489 0.18558 0.18863 0.19229 Alpha virt. eigenvalues -- 0.19976 0.20750 0.20836 0.21216 0.21798 Alpha virt. eigenvalues -- 0.21914 0.22708 0.23003 0.23603 0.23953 Alpha virt. eigenvalues -- 0.24107 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.174429 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.096697 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.096615 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.174500 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.856690 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.867940 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.867944 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.856685 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.264543 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.857823 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.870740 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.264565 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.857821 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.870734 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.993868 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.786562 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.993875 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.825336 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.871906 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.873670 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.825325 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.425847 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.425887 Mulliken charges: 1 1 C -0.174429 2 C -0.096697 3 C -0.096615 4 C -0.174500 5 H 0.143310 6 H 0.132060 7 H 0.132056 8 H 0.143315 9 C -0.264543 10 H 0.142177 11 H 0.129260 12 C -0.264565 13 H 0.142179 14 H 0.129266 15 C 0.006132 16 C 0.213438 17 C 0.006125 18 H 0.174664 19 H 0.128094 20 H 0.126330 21 H 0.174675 22 O -0.425847 23 O -0.425887 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.031119 2 C 0.035363 3 C 0.035441 4 C -0.031185 9 C 0.006894 12 C 0.006880 15 C 0.180797 16 C 0.467863 17 C 0.180800 22 O -0.425847 23 O -0.425887 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1532 Y= 0.0000 Z= -0.8208 Tot= 1.4154 N-N= 3.821387594346D+02 E-N=-6.880701543970D+02 KE=-3.752886306852D+01 1|1| IMPERIAL COLLEGE-CHWS-264|FTS|RPM6|ZDO|C9H12O2|YW14115|12-Dec-201 7|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=gri d=ultrafine||Title Card Required||0,1|C,-3.6166208557,-1.3448148499,-1 .6411069099|C,-2.2283640437,-1.3358926261,-1.6532345955|C,-3.517714565 6,1.0437666849,-1.4600045133|C,-4.285652392,-0.1100408848,-1.540887463 2|H,-4.1672406082,-2.2741585661,-1.5290107952|H,-1.6747537955,-2.26822 68826,-1.5499630857|H,-3.9843124746,1.9941282499,-1.2040466274|H,-5.35 46232553,-0.0827237779,-1.3511978265|C,-1.4863272232,-0.2109796702,-2. 3346575681|H,-1.3760168144,-0.481064194,-3.4069639043|H,-0.4543466377, -0.1230783725,-1.9475280218|C,-2.2193058159,1.1418608366,-2.2247895493 |H,-2.4565218186,1.5130788467,-3.2450291763|H,-1.5538842417,1.90630880 24,-1.7827478228|C,-2.6001976685,0.6383208339,0.4324660381|C,-3.825866 1808,-0.9190763241,1.6088956071|C,-1.9351781649,-0.5889019501,0.332988 3424|H,-2.2393765783,1.6490793915,0.4284234108|H,-3.8313303282,-1.0107 07777,2.7022016995|H,-4.6889905136,-1.3438732937,1.0798814353|H,-0.895 1568187,-0.8317158463,0.2270453486|O,-2.6161635416,-1.5506511369,1.109 7854493|O,-3.7227156833,0.4914423562,1.2754629083||Version=EM64W-G09Re vD.01|State=1-A|HF=-0.0061538|RMSD=5.133e-009|RMSF=4.734e-006|Dipole=0 .3934683,0.2385839,-0.3136446|PG=C01 [X(C9H12O2)]||@ THE WORLD IS NOT A HAMBURGER - YOU CAN'T HAVE IT YOUR WAY. Job cpu time: 0 days 0 hours 38 minutes 51.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 12 23:42:44 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO 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=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=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: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex2\exo\endo ts.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-3.6166208557,-1.3448148499,-1.6411069099 C,0,-2.2283640437,-1.3358926261,-1.6532345955 C,0,-3.5177145656,1.0437666849,-1.4600045133 C,0,-4.285652392,-0.1100408848,-1.5408874632 H,0,-4.1672406082,-2.2741585661,-1.5290107952 H,0,-1.6747537955,-2.2682268826,-1.5499630857 H,0,-3.9843124746,1.9941282499,-1.2040466274 H,0,-5.3546232553,-0.0827237779,-1.3511978265 C,0,-1.4863272232,-0.2109796702,-2.3346575681 H,0,-1.3760168144,-0.481064194,-3.4069639043 H,0,-0.4543466377,-0.1230783725,-1.9475280218 C,0,-2.2193058159,1.1418608366,-2.2247895493 H,0,-2.4565218186,1.5130788467,-3.2450291763 H,0,-1.5538842417,1.9063088024,-1.7827478228 C,0,-2.6001976685,0.6383208339,0.4324660381 C,0,-3.8258661808,-0.9190763241,1.6088956071 C,0,-1.9351781649,-0.5889019501,0.3329883424 H,0,-2.2393765783,1.6490793915,0.4284234108 H,0,-3.8313303282,-1.010707777,2.7022016995 H,0,-4.6889905136,-1.3438732937,1.0798814353 H,0,-0.8951568187,-0.8317158463,0.2270453486 O,0,-2.6161635416,-1.5506511369,1.1097854493 O,0,-3.7227156833,0.4914423562,1.2754629083 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3883 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4079 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.086 calculate D2E/DX2 analytically ! ! R4 R(2,6) 1.0892 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.5101 calculate D2E/DX2 analytically ! ! R6 R(2,17) 2.1422 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3884 calculate D2E/DX2 analytically ! ! R8 R(3,7) 1.0892 calculate D2E/DX2 analytically ! ! R9 R(3,12) 1.5101 calculate D2E/DX2 analytically ! ! R10 R(4,8) 1.086 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.1113 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.1057 calculate D2E/DX2 analytically ! ! R13 R(9,12) 1.5426 calculate D2E/DX2 analytically ! ! R14 R(11,17) 2.7587 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.1113 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.1057 calculate D2E/DX2 analytically ! ! R17 R(14,15) 2.7586 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.3994 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.0732 calculate D2E/DX2 analytically ! ! R20 R(15,23) 1.4115 calculate D2E/DX2 analytically ! ! R21 R(16,19) 1.0972 calculate D2E/DX2 analytically ! ! R22 R(16,20) 1.0979 calculate D2E/DX2 analytically ! ! R23 R(16,22) 1.4531 calculate D2E/DX2 analytically ! ! R24 R(16,23) 1.4531 calculate D2E/DX2 analytically ! ! R25 R(17,21) 1.0732 calculate D2E/DX2 analytically ! ! R26 R(17,22) 1.4114 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.0434 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.8893 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 120.1467 calculate D2E/DX2 analytically ! ! A4 A(1,2,6) 120.1261 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 120.0056 calculate D2E/DX2 analytically ! ! A6 A(1,2,17) 97.5271 calculate D2E/DX2 analytically ! ! A7 A(6,2,9) 115.5098 calculate D2E/DX2 analytically ! ! A8 A(6,2,17) 98.1061 calculate D2E/DX2 analytically ! ! A9 A(9,2,17) 95.2429 calculate D2E/DX2 analytically ! ! A10 A(4,3,7) 120.1226 calculate D2E/DX2 analytically ! ! A11 A(4,3,12) 120.0045 calculate D2E/DX2 analytically ! ! A12 A(7,3,12) 115.5094 calculate D2E/DX2 analytically ! ! A13 A(1,4,3) 118.0442 calculate D2E/DX2 analytically ! ! A14 A(1,4,8) 120.1468 calculate D2E/DX2 analytically ! ! A15 A(3,4,8) 120.8883 calculate D2E/DX2 analytically ! ! A16 A(2,9,10) 107.6468 calculate D2E/DX2 analytically ! ! A17 A(2,9,11) 111.0911 calculate D2E/DX2 analytically ! ! A18 A(2,9,12) 112.8101 calculate D2E/DX2 analytically ! ! A19 A(10,9,11) 105.3382 calculate D2E/DX2 analytically ! ! A20 A(10,9,12) 109.2105 calculate D2E/DX2 analytically ! ! A21 A(11,9,12) 110.4157 calculate D2E/DX2 analytically ! ! A22 A(9,11,17) 76.998 calculate D2E/DX2 analytically ! ! A23 A(3,12,9) 112.8091 calculate D2E/DX2 analytically ! ! A24 A(3,12,13) 107.6449 calculate D2E/DX2 analytically ! ! A25 A(3,12,14) 111.0934 calculate D2E/DX2 analytically ! ! A26 A(9,12,13) 109.208 calculate D2E/DX2 analytically ! ! A27 A(9,12,14) 110.417 calculate D2E/DX2 analytically ! ! A28 A(13,12,14) 105.34 calculate D2E/DX2 analytically ! ! A29 A(12,14,15) 76.9962 calculate D2E/DX2 analytically ! ! A30 A(14,15,17) 99.5421 calculate D2E/DX2 analytically ! ! A31 A(14,15,18) 55.7062 calculate D2E/DX2 analytically ! ! A32 A(14,15,23) 146.0045 calculate D2E/DX2 analytically ! ! A33 A(17,15,18) 131.7507 calculate D2E/DX2 analytically ! ! A34 A(17,15,23) 109.2165 calculate D2E/DX2 analytically ! ! A35 A(18,15,23) 111.5691 calculate D2E/DX2 analytically ! ! A36 A(19,16,20) 116.3555 calculate D2E/DX2 analytically ! ! A37 A(19,16,22) 108.0671 calculate D2E/DX2 analytically ! ! A38 A(19,16,23) 108.0647 calculate D2E/DX2 analytically ! ! A39 A(20,16,22) 108.7128 calculate D2E/DX2 analytically ! ! A40 A(20,16,23) 108.7139 calculate D2E/DX2 analytically ! ! A41 A(22,16,23) 106.4995 calculate D2E/DX2 analytically ! ! A42 A(2,17,11) 50.6454 calculate D2E/DX2 analytically ! ! A43 A(2,17,15) 107.8591 calculate D2E/DX2 analytically ! ! A44 A(2,17,21) 87.8342 calculate D2E/DX2 analytically ! ! A45 A(2,17,22) 101.9261 calculate D2E/DX2 analytically ! ! A46 A(11,17,15) 99.5423 calculate D2E/DX2 analytically ! ! A47 A(11,17,21) 55.697 calculate D2E/DX2 analytically ! ! A48 A(11,17,22) 145.9966 calculate D2E/DX2 analytically ! ! A49 A(15,17,21) 131.7556 calculate D2E/DX2 analytically ! ! A50 A(15,17,22) 109.2183 calculate D2E/DX2 analytically ! ! A51 A(21,17,22) 111.5748 calculate D2E/DX2 analytically ! ! A52 A(16,22,17) 107.1304 calculate D2E/DX2 analytically ! ! A53 A(15,23,16) 107.1287 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,6) 169.0554 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,9) -35.4269 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,17) 65.1027 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,6) 0.021 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,9) 155.5387 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,17) -103.9317 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) -0.0041 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,8) -169.1222 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) 169.1149 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,8) -0.0033 calculate D2E/DX2 analytically ! ! D11 D(1,2,9,10) -86.8411 calculate D2E/DX2 analytically ! ! D12 D(1,2,9,11) 158.3116 calculate D2E/DX2 analytically ! ! D13 D(1,2,9,12) 33.7144 calculate D2E/DX2 analytically ! ! D14 D(6,2,9,10) 69.7587 calculate D2E/DX2 analytically ! ! D15 D(6,2,9,11) -45.0887 calculate D2E/DX2 analytically ! ! D16 D(6,2,9,12) -169.6859 calculate D2E/DX2 analytically ! ! D17 D(17,2,9,10) 171.3355 calculate D2E/DX2 analytically ! ! D18 D(17,2,9,11) 56.4882 calculate D2E/DX2 analytically ! ! D19 D(17,2,9,12) -68.109 calculate D2E/DX2 analytically ! ! D20 D(1,2,17,11) -145.0236 calculate D2E/DX2 analytically ! ! D21 D(1,2,17,15) -57.2579 calculate D2E/DX2 analytically ! ! D22 D(1,2,17,21) 169.2713 calculate D2E/DX2 analytically ! ! D23 D(1,2,17,22) 57.6723 calculate D2E/DX2 analytically ! ! D24 D(6,2,17,11) 92.9577 calculate D2E/DX2 analytically ! ! D25 D(6,2,17,15) -179.2767 calculate D2E/DX2 analytically ! ! D26 D(6,2,17,21) 47.2526 calculate D2E/DX2 analytically ! ! D27 D(6,2,17,22) -64.3465 calculate D2E/DX2 analytically ! ! D28 D(9,2,17,11) -23.7801 calculate D2E/DX2 analytically ! ! D29 D(9,2,17,15) 63.9855 calculate D2E/DX2 analytically ! ! D30 D(9,2,17,21) -69.4853 calculate D2E/DX2 analytically ! ! D31 D(9,2,17,22) 178.9157 calculate D2E/DX2 analytically ! ! D32 D(7,3,4,1) -169.0636 calculate D2E/DX2 analytically ! ! D33 D(7,3,4,8) -0.0299 calculate D2E/DX2 analytically ! ! D34 D(12,3,4,1) 35.432 calculate D2E/DX2 analytically ! ! D35 D(12,3,4,8) -155.5342 calculate D2E/DX2 analytically ! ! D36 D(4,3,12,9) -33.7128 calculate D2E/DX2 analytically ! ! D37 D(4,3,12,13) 86.8376 calculate D2E/DX2 analytically ! ! D38 D(4,3,12,14) -158.3128 calculate D2E/DX2 analytically ! ! D39 D(7,3,12,9) 169.7009 calculate D2E/DX2 analytically ! ! D40 D(7,3,12,13) -69.7486 calculate D2E/DX2 analytically ! ! D41 D(7,3,12,14) 45.101 calculate D2E/DX2 analytically ! ! D42 D(2,9,11,17) -41.4292 calculate D2E/DX2 analytically ! ! D43 D(10,9,11,17) -157.7057 calculate D2E/DX2 analytically ! ! D44 D(12,9,11,17) 84.5095 calculate D2E/DX2 analytically ! ! D45 D(2,9,12,3) -0.0017 calculate D2E/DX2 analytically ! ! D46 D(2,9,12,13) -119.6537 calculate D2E/DX2 analytically ! ! D47 D(2,9,12,14) 124.9673 calculate D2E/DX2 analytically ! ! D48 D(10,9,12,3) 119.6551 calculate D2E/DX2 analytically ! ! D49 D(10,9,12,13) 0.003 calculate D2E/DX2 analytically ! ! D50 D(10,9,12,14) -115.3759 calculate D2E/DX2 analytically ! ! D51 D(11,9,12,3) -124.9674 calculate D2E/DX2 analytically ! ! D52 D(11,9,12,13) 115.3806 calculate D2E/DX2 analytically ! ! D53 D(11,9,12,14) 0.0016 calculate D2E/DX2 analytically ! ! D54 D(9,11,17,2) 34.2515 calculate D2E/DX2 analytically ! ! D55 D(9,11,17,15) -71.0753 calculate D2E/DX2 analytically ! ! D56 D(9,11,17,21) 154.2726 calculate D2E/DX2 analytically ! ! D57 D(9,11,17,22) 76.7087 calculate D2E/DX2 analytically ! ! D58 D(3,12,14,15) 41.4197 calculate D2E/DX2 analytically ! ! D59 D(9,12,14,15) -84.5204 calculate D2E/DX2 analytically ! ! D60 D(13,12,14,15) 157.6961 calculate D2E/DX2 analytically ! ! D61 D(12,14,15,17) 71.0875 calculate D2E/DX2 analytically ! ! D62 D(12,14,15,18) -154.2705 calculate D2E/DX2 analytically ! ! D63 D(12,14,15,23) -76.7111 calculate D2E/DX2 analytically ! ! D64 D(14,15,17,2) -51.5871 calculate D2E/DX2 analytically ! ! D65 D(14,15,17,11) -0.0059 calculate D2E/DX2 analytically ! ! D66 D(14,15,17,21) 51.9698 calculate D2E/DX2 analytically ! ! D67 D(14,15,17,22) -161.6007 calculate D2E/DX2 analytically ! ! D68 D(18,15,17,2) -103.5779 calculate D2E/DX2 analytically ! ! D69 D(18,15,17,11) -51.9968 calculate D2E/DX2 analytically ! ! D70 D(18,15,17,21) -0.0211 calculate D2E/DX2 analytically ! ! D71 D(18,15,17,22) 146.4084 calculate D2E/DX2 analytically ! ! D72 D(23,15,17,2) 110.0196 calculate D2E/DX2 analytically ! ! D73 D(23,15,17,11) 161.6007 calculate D2E/DX2 analytically ! ! D74 D(23,15,17,21) -146.4236 calculate D2E/DX2 analytically ! ! D75 D(23,15,17,22) 0.0059 calculate D2E/DX2 analytically ! ! D76 D(14,15,23,16) 140.6539 calculate D2E/DX2 analytically ! ! D77 D(17,15,23,16) -5.5296 calculate D2E/DX2 analytically ! ! D78 D(18,15,23,16) -159.1757 calculate D2E/DX2 analytically ! ! D79 D(19,16,22,17) -124.6385 calculate D2E/DX2 analytically ! ! D80 D(20,16,22,17) 108.2387 calculate D2E/DX2 analytically ! ! D81 D(23,16,22,17) -8.7381 calculate D2E/DX2 analytically ! ! D82 D(19,16,23,15) 124.6434 calculate D2E/DX2 analytically ! ! D83 D(20,16,23,15) -108.2347 calculate D2E/DX2 analytically ! ! D84 D(22,16,23,15) 8.7415 calculate D2E/DX2 analytically ! ! D85 D(2,17,22,16) -108.4064 calculate D2E/DX2 analytically ! ! D86 D(11,17,22,16) -140.6473 calculate D2E/DX2 analytically ! ! D87 D(15,17,22,16) 5.5203 calculate D2E/DX2 analytically ! ! D88 D(21,17,22,16) 159.1876 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 -3.616621 -1.344815 -1.641107 2 6 0 -2.228364 -1.335893 -1.653235 3 6 0 -3.517715 1.043767 -1.460005 4 6 0 -4.285652 -0.110041 -1.540887 5 1 0 -4.167241 -2.274159 -1.529011 6 1 0 -1.674754 -2.268227 -1.549963 7 1 0 -3.984312 1.994128 -1.204047 8 1 0 -5.354623 -0.082724 -1.351198 9 6 0 -1.486327 -0.210980 -2.334658 10 1 0 -1.376017 -0.481064 -3.406964 11 1 0 -0.454347 -0.123078 -1.947528 12 6 0 -2.219306 1.141861 -2.224790 13 1 0 -2.456522 1.513079 -3.245029 14 1 0 -1.553884 1.906309 -1.782748 15 6 0 -2.600198 0.638321 0.432466 16 6 0 -3.825866 -0.919076 1.608896 17 6 0 -1.935178 -0.588902 0.332988 18 1 0 -2.239377 1.649079 0.428423 19 1 0 -3.831330 -1.010708 2.702202 20 1 0 -4.688991 -1.343873 1.079881 21 1 0 -0.895157 -0.831716 0.227045 22 8 0 -2.616164 -1.550651 1.109785 23 8 0 -3.722716 0.491442 1.275463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388338 0.000000 3 C 2.397478 2.713400 0.000000 4 C 1.407947 2.397451 1.388360 0.000000 5 H 1.086014 2.157549 3.381608 2.167387 0.000000 6 H 2.152172 1.089218 3.791292 3.387424 2.492582 7 H 3.387441 3.791327 1.089227 2.152161 4.284546 8 H 2.167389 3.381591 2.157557 1.086014 2.498776 9 C 2.510925 1.510094 2.542821 2.911440 3.477509 10 H 2.980708 2.129036 3.271487 3.476475 3.812194 11 H 3.403897 2.169024 3.314126 3.852847 4.311367 12 C 2.911483 2.542837 1.510094 2.510930 3.993463 13 H 3.476486 3.271468 2.129013 2.980660 4.496048 14 H 3.852888 3.314146 2.169049 3.403927 4.936631 15 C 3.043953 2.895846 2.141884 2.700912 3.845198 16 C 3.284441 3.656124 3.655935 3.284368 3.435002 17 C 2.701056 2.142203 2.895661 3.043920 3.359945 18 H 3.891421 3.639159 2.359388 3.340649 4.789572 19 H 4.361428 4.652426 4.652223 4.361355 4.428578 20 H 2.924680 3.677590 3.677463 2.924629 2.818505 21 H 3.340603 2.359468 3.638871 3.891254 3.983831 22 O 2.934398 2.798355 3.761332 3.447988 3.145242 23 O 3.448112 3.761583 2.798190 2.934367 3.963739 6 7 8 9 10 6 H 0.000000 7 H 4.860184 0.000000 8 H 4.284550 2.492533 0.000000 9 C 2.209868 3.518624 3.993414 0.000000 10 H 2.594542 4.216945 4.496016 1.111285 0.000000 11 H 2.499823 4.182820 4.936593 1.105703 1.762834 12 C 3.518611 2.209870 3.477497 1.542565 2.177742 13 H 4.216952 2.594448 3.812109 2.177713 2.273834 14 H 4.182768 2.499918 4.311392 2.189082 2.892968 15 C 3.637924 2.536171 3.359795 3.101450 4.182447 16 C 4.052885 4.052716 3.434929 4.639661 5.599327 17 C 2.536426 3.637784 3.845166 2.731415 3.783059 18 H 4.424715 2.414295 3.983837 3.414897 4.471364 19 H 4.930830 4.930641 4.428501 5.613248 6.605376 20 H 4.105622 4.105503 2.818459 4.816594 5.643759 21 H 2.414352 4.424511 4.789434 2.701318 3.682419 22 O 2.911259 4.448720 3.963636 3.864639 4.804478 23 O 4.448927 2.911093 3.145177 4.304393 5.327090 11 12 13 14 15 11 H 0.000000 12 C 2.189070 0.000000 13 H 2.892961 1.111289 0.000000 14 H 2.313990 1.105698 1.762853 0.000000 15 C 3.293748 2.731234 3.782832 2.758575 0.000000 16 C 4.964766 4.639573 5.599202 4.964670 2.304720 17 C 2.758733 3.101370 4.182384 3.293600 1.399365 18 H 3.460061 2.701335 3.682377 2.329237 1.073239 19 H 5.814799 5.613147 6.605237 5.814681 3.063769 20 H 5.346752 4.816541 5.643664 5.346702 2.951490 21 H 2.329217 3.414655 4.471155 3.459764 2.260613 22 O 4.007316 4.304243 5.326944 4.630956 2.291422 23 O 4.631149 3.864590 4.804356 4.007285 1.411476 16 17 18 19 20 16 C 0.000000 17 C 2.304703 0.000000 18 H 3.241279 2.260576 0.000000 19 H 1.097153 3.063737 3.844327 0.000000 20 H 1.097858 2.951493 3.922088 1.865075 0.000000 21 H 3.241327 1.073232 2.828750 3.844418 3.922092 22 O 1.453058 1.411424 3.293099 2.074598 2.083330 23 O 1.453059 2.291439 2.063467 2.074569 2.083344 21 22 23 21 H 0.000000 22 O 2.063483 0.000000 23 O 3.293177 2.328530 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 -0.600477 -0.704157 1.452446 2 6 0 -0.990797 -1.356732 0.290862 3 6 0 -0.990513 1.356668 0.291078 4 6 0 -0.600370 0.703790 1.452577 5 1 0 -0.138736 -1.249681 2.270142 6 1 0 -0.836501 -2.430110 0.188633 7 1 0 -0.836138 2.430074 0.189189 8 1 0 -0.138596 1.249095 2.270400 9 6 0 -2.081152 -0.771125 -0.574340 10 1 0 -3.054790 -1.136698 -0.182753 11 1 0 -2.018547 -1.156766 -1.608719 12 6 0 -2.080981 0.771440 -0.574239 13 1 0 -3.054535 1.137135 -0.182545 14 1 0 -2.018320 1.157224 -1.608556 15 6 0 0.622546 0.699806 -0.955614 16 6 0 2.404126 -0.000135 0.328049 17 6 0 0.622540 -0.699559 -0.955855 18 1 0 0.295349 1.414594 -1.686272 19 1 0 3.449628 -0.000124 -0.004622 20 1 0 2.237971 -0.000286 1.413261 21 1 0 0.295095 -1.414156 -1.686580 22 8 0 1.749218 -1.164282 -0.243995 23 8 0 1.749356 1.164248 -0.243675 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533809 1.0813803 0.9942280 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.1387594346 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex2\exo\endo ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.615377020722E-02 A.U. after 2 cycles NFock= 1 Conv=0.41D-09 -V/T= 0.9998 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.48D-01 Max=4.09D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.13D-02 Max=2.30D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=5.18D-03 Max=5.54D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=8.35D-04 Max=9.99D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=1.74D-04 Max=3.02D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=3.08D-05 Max=4.60D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=6.23D-06 Max=5.97D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 71 RMS=8.84D-07 Max=6.61D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 48 RMS=1.24D-07 Max=1.18D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 11 RMS=1.72D-08 Max=1.96D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=3.21D-09 Max=3.56D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 82.26 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16556 -1.08677 -1.05742 -0.96427 -0.95368 Alpha occ. eigenvalues -- -0.94493 -0.86781 -0.80107 -0.78772 -0.76550 Alpha occ. eigenvalues -- -0.65826 -0.63423 -0.62156 -0.60248 -0.58367 Alpha occ. eigenvalues -- -0.56781 -0.55264 -0.52881 -0.50293 -0.49928 Alpha occ. eigenvalues -- -0.49385 -0.48621 -0.46380 -0.46172 -0.44394 Alpha occ. eigenvalues -- -0.42939 -0.42392 -0.38879 -0.30845 -0.29895 Alpha virt. eigenvalues -- 0.01633 0.01788 0.06115 0.08347 0.08934 Alpha virt. eigenvalues -- 0.11346 0.14396 0.14882 0.16243 0.16811 Alpha virt. eigenvalues -- 0.17375 0.18489 0.18558 0.18863 0.19229 Alpha virt. eigenvalues -- 0.19976 0.20750 0.20836 0.21216 0.21798 Alpha virt. eigenvalues -- 0.21914 0.22708 0.23003 0.23603 0.23953 Alpha virt. eigenvalues -- 0.24107 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.174429 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.096697 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.096615 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.174500 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.856690 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.867940 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.867944 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.856685 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.264543 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.857823 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.870740 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.264565 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.857821 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.870734 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.993868 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.786562 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.993875 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.825336 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.871906 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.873670 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.825325 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.425847 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.425887 Mulliken charges: 1 1 C -0.174429 2 C -0.096697 3 C -0.096615 4 C -0.174500 5 H 0.143310 6 H 0.132060 7 H 0.132056 8 H 0.143315 9 C -0.264543 10 H 0.142177 11 H 0.129260 12 C -0.264565 13 H 0.142179 14 H 0.129266 15 C 0.006132 16 C 0.213438 17 C 0.006125 18 H 0.174664 19 H 0.128094 20 H 0.126330 21 H 0.174675 22 O -0.425847 23 O -0.425887 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.031119 2 C 0.035363 3 C 0.035441 4 C -0.031185 9 C 0.006894 12 C 0.006880 15 C 0.180797 16 C 0.467863 17 C 0.180800 22 O -0.425847 23 O -0.425887 APT charges: 1 1 C -0.220466 2 C -0.033838 3 C -0.033713 4 C -0.220659 5 H 0.156498 6 H 0.123978 7 H 0.123999 8 H 0.156513 9 C -0.275286 10 H 0.137799 11 H 0.120270 12 C -0.275309 13 H 0.137798 14 H 0.120274 15 C 0.147511 16 C 0.387582 17 C 0.147681 18 H 0.159965 19 H 0.104244 20 H 0.060222 21 H 0.159930 22 O -0.592501 23 O -0.592436 Sum of APT charges = 0.00005 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.063968 2 C 0.090140 3 C 0.090285 4 C -0.064146 9 C -0.017218 12 C -0.017237 15 C 0.307476 16 C 0.552048 17 C 0.307611 22 O -0.592501 23 O -0.592436 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1532 Y= 0.0000 Z= -0.8208 Tot= 1.4154 N-N= 3.821387594346D+02 E-N=-6.880701543950D+02 KE=-3.752886306845D+01 Exact polarizability: 83.335 0.001 86.562 -2.898 0.003 76.884 Approx polarizability: 57.134 0.001 83.076 -0.862 0.005 68.591 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 --- -935.9810 -1.9514 -1.5069 -0.0127 0.1381 0.6427 Low frequencies --- 3.1104 77.0548 127.1838 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 14.4007435 6.6549652 9.7319670 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 -- -935.9810 77.0548 127.1838 Red. masses -- 6.6524 3.9373 4.6130 Frc consts -- 3.4337 0.0138 0.0440 IR Inten -- 0.6426 0.0856 0.2472 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.11 -0.06 0.09 0.12 0.01 0.05 0.04 -0.05 2 6 -0.23 -0.07 0.24 0.16 0.06 0.01 0.20 0.10 -0.16 3 6 -0.23 0.07 0.24 -0.16 0.06 -0.01 -0.20 0.10 0.16 4 6 -0.03 0.11 -0.06 -0.09 0.12 -0.01 -0.05 0.04 0.05 5 1 0.20 0.05 -0.08 0.16 0.19 0.01 0.05 0.01 -0.08 6 1 -0.03 -0.02 0.00 0.26 0.07 0.04 0.18 0.09 -0.14 7 1 -0.03 0.02 0.00 -0.26 0.07 -0.04 -0.18 0.09 0.14 8 1 0.20 -0.05 -0.08 -0.16 0.19 -0.01 -0.05 0.01 0.08 9 6 0.01 0.00 0.00 0.03 -0.08 0.08 0.13 0.06 -0.12 10 1 -0.03 0.02 -0.06 0.09 -0.07 0.24 0.17 -0.16 -0.20 11 1 0.07 -0.01 0.01 -0.09 -0.18 0.11 0.22 0.23 -0.17 12 6 0.01 0.00 0.00 -0.03 -0.08 -0.08 -0.13 0.06 0.12 13 1 -0.03 -0.02 -0.06 -0.09 -0.07 -0.24 -0.17 -0.16 0.20 14 1 0.07 0.01 0.01 0.09 -0.18 -0.11 -0.22 0.23 0.17 15 6 0.24 -0.13 -0.22 0.05 0.07 0.05 0.04 -0.12 -0.08 16 6 0.02 0.00 0.01 0.00 -0.17 0.00 0.00 -0.02 0.00 17 6 0.24 0.13 -0.22 -0.05 0.07 -0.05 -0.04 -0.12 0.08 18 1 -0.28 0.13 0.30 0.08 0.18 0.15 -0.16 -0.12 0.03 19 1 0.02 0.00 0.01 0.00 -0.15 0.00 0.00 -0.04 0.00 20 1 0.00 0.00 0.01 0.00 -0.30 0.00 0.00 0.11 0.00 21 1 -0.28 -0.13 0.30 -0.08 0.18 -0.15 0.16 -0.12 -0.03 22 8 0.00 -0.01 0.01 -0.03 -0.06 -0.16 0.01 -0.06 0.11 23 8 0.00 0.01 0.01 0.03 -0.06 0.16 -0.01 -0.06 -0.11 4 5 6 A A A Frequencies -- 158.5478 182.4401 203.9476 Red. masses -- 2.9475 2.2864 3.5215 Frc consts -- 0.0437 0.0448 0.0863 IR Inten -- 3.2313 0.0943 7.7969 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.00 -0.06 -0.05 0.07 0.04 0.13 0.00 -0.12 2 6 0.05 0.00 -0.03 -0.05 0.01 0.08 -0.01 0.00 -0.07 3 6 0.05 0.00 -0.03 0.05 0.01 -0.08 -0.01 0.00 -0.07 4 6 0.14 0.00 -0.06 0.05 0.07 -0.04 0.13 0.00 -0.12 5 1 0.20 0.00 -0.10 -0.12 0.09 0.09 0.25 0.00 -0.19 6 1 0.05 0.00 -0.05 -0.07 0.00 0.15 -0.04 -0.01 -0.09 7 1 0.05 0.00 -0.05 0.07 0.00 -0.15 -0.04 0.01 -0.09 8 1 0.20 0.00 -0.10 0.12 0.09 -0.09 0.25 0.00 -0.19 9 6 -0.01 0.00 0.05 0.09 -0.01 -0.10 -0.08 0.00 0.02 10 1 0.02 0.00 0.13 0.03 -0.17 -0.40 -0.05 0.00 0.10 11 1 -0.09 0.00 0.05 0.39 0.13 -0.14 -0.17 0.00 0.02 12 6 -0.01 0.00 0.05 -0.09 -0.01 0.10 -0.08 0.00 0.02 13 1 0.02 0.00 0.13 -0.03 -0.17 0.40 -0.05 0.00 0.10 14 1 -0.09 0.00 0.05 -0.39 0.13 0.14 -0.17 0.00 0.02 15 6 0.01 0.00 -0.09 -0.04 -0.02 0.03 0.02 0.00 0.00 16 6 -0.22 0.00 0.21 0.00 -0.03 0.00 0.11 0.00 -0.08 17 6 0.01 0.00 -0.09 0.04 -0.02 -0.03 0.02 0.00 0.00 18 1 0.04 0.00 -0.10 0.02 -0.04 -0.01 0.08 0.00 -0.02 19 1 -0.12 0.00 0.54 0.00 0.06 0.00 -0.01 0.00 -0.47 20 1 -0.56 0.00 0.16 0.00 -0.13 0.00 0.52 0.00 -0.02 21 1 0.04 0.00 -0.10 -0.02 -0.04 0.01 0.08 0.00 -0.02 22 8 -0.05 0.01 0.00 0.07 -0.02 -0.10 -0.10 -0.01 0.19 23 8 -0.05 -0.01 0.00 -0.07 -0.02 0.10 -0.10 0.01 0.19 7 8 9 A A A Frequencies -- 224.7383 256.3657 359.3491 Red. masses -- 4.4974 4.4621 2.9003 Frc consts -- 0.1338 0.1728 0.2207 IR Inten -- 0.0084 6.4239 2.7755 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.02 0.04 0.00 0.09 0.15 0.00 -0.05 2 6 0.01 0.04 -0.04 0.08 -0.01 0.08 -0.11 -0.02 0.06 3 6 -0.01 0.04 0.04 0.08 0.01 0.08 -0.11 0.02 0.06 4 6 -0.02 0.00 0.02 0.04 0.00 0.09 0.15 0.00 -0.05 5 1 0.05 -0.01 -0.05 -0.01 0.00 0.12 0.32 0.00 -0.15 6 1 -0.06 0.04 -0.06 0.08 -0.01 0.12 -0.27 -0.05 0.14 7 1 0.06 0.04 0.06 0.08 0.01 0.12 -0.27 0.05 0.14 8 1 -0.05 -0.01 0.05 -0.01 0.00 0.12 0.32 0.00 -0.15 9 6 -0.06 0.11 0.08 0.22 0.00 -0.08 0.01 0.00 -0.10 10 1 -0.03 0.24 0.29 0.15 0.00 -0.26 -0.06 -0.01 -0.30 11 1 -0.28 0.01 0.10 0.39 0.00 -0.08 0.21 0.01 -0.09 12 6 0.06 0.11 -0.08 0.22 0.00 -0.08 0.01 0.00 -0.10 13 1 0.03 0.24 -0.29 0.15 0.00 -0.26 -0.06 0.01 -0.30 14 1 0.28 0.00 -0.10 0.39 0.00 -0.08 0.21 -0.01 -0.09 15 6 -0.07 -0.17 -0.01 -0.08 0.00 -0.09 -0.10 0.01 0.15 16 6 0.00 0.06 0.00 -0.10 0.00 -0.09 -0.01 0.00 0.02 17 6 0.07 -0.17 0.01 -0.08 0.00 -0.09 -0.10 -0.01 0.15 18 1 -0.13 -0.24 -0.05 -0.06 0.01 -0.09 -0.12 -0.01 0.14 19 1 0.00 0.29 0.00 -0.16 0.00 -0.29 0.02 0.00 0.10 20 1 0.00 -0.07 0.00 0.11 0.00 -0.06 -0.08 0.00 0.01 21 1 0.13 -0.24 0.05 -0.06 -0.01 -0.09 -0.12 0.01 0.14 22 8 0.24 -0.02 -0.12 -0.19 -0.01 0.06 0.03 0.01 -0.04 23 8 -0.24 -0.02 0.12 -0.20 0.01 0.06 0.03 -0.01 -0.04 10 11 12 A A A Frequencies -- 456.2426 527.2045 535.0246 Red. masses -- 2.5002 5.0173 4.4466 Frc consts -- 0.3066 0.8216 0.7499 IR Inten -- 0.5456 1.1985 1.6845 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 0.02 -0.08 -0.02 0.14 -0.17 -0.12 0.11 -0.06 2 6 -0.07 -0.02 0.05 -0.11 0.03 -0.11 0.00 0.05 -0.08 3 6 0.07 -0.02 -0.05 0.11 0.03 0.11 0.00 0.05 0.08 4 6 -0.19 0.02 0.08 0.02 0.14 0.17 0.13 0.11 0.06 5 1 0.56 0.08 -0.25 0.12 0.04 -0.30 -0.28 0.02 -0.01 6 1 -0.08 -0.01 0.02 -0.06 0.01 0.08 0.17 0.07 -0.05 7 1 0.07 -0.01 -0.02 0.06 0.01 -0.08 -0.17 0.07 0.05 8 1 -0.56 0.08 0.25 -0.12 0.04 0.30 0.28 0.02 0.01 9 6 0.00 0.03 -0.01 -0.16 -0.18 -0.12 -0.06 -0.09 -0.04 10 1 -0.05 0.02 -0.14 -0.19 -0.14 -0.17 -0.02 -0.06 0.09 11 1 0.12 0.05 -0.01 -0.19 -0.13 -0.14 -0.20 -0.11 -0.03 12 6 0.00 0.03 0.01 0.16 -0.18 0.12 0.06 -0.09 0.04 13 1 0.05 0.02 0.14 0.19 -0.14 0.17 0.02 -0.06 -0.09 14 1 -0.12 0.05 0.01 0.19 -0.13 0.14 0.20 -0.11 0.03 15 6 -0.09 -0.01 0.08 0.12 -0.01 -0.13 -0.21 -0.01 0.23 16 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 17 6 0.09 -0.01 -0.08 -0.12 -0.01 0.13 0.21 -0.01 -0.23 18 1 -0.02 -0.03 0.01 0.14 -0.05 -0.16 -0.28 0.05 0.29 19 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.04 0.00 20 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 21 1 0.02 -0.03 -0.01 -0.14 -0.05 0.16 0.28 0.05 -0.29 22 8 -0.02 -0.02 0.03 0.02 0.03 -0.05 -0.01 -0.05 0.08 23 8 0.02 -0.02 -0.03 -0.02 0.03 0.05 0.01 -0.05 -0.08 13 14 15 A A A Frequencies -- 569.9028 695.6724 769.0842 Red. masses -- 5.8601 6.8214 1.2592 Frc consts -- 1.1214 1.9451 0.4388 IR Inten -- 3.3538 0.4105 16.3226 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.03 0.20 0.00 0.00 0.00 0.00 0.01 -0.01 2 6 -0.04 0.34 0.02 0.00 -0.02 0.01 0.00 -0.04 0.00 3 6 -0.04 -0.34 0.02 0.00 0.02 0.01 0.00 0.04 0.00 4 6 0.10 -0.03 0.20 0.00 0.00 0.00 0.00 -0.01 -0.01 5 1 0.10 -0.19 0.05 -0.03 0.01 0.02 -0.08 0.02 0.04 6 1 -0.03 0.33 -0.03 -0.04 -0.03 0.05 -0.05 -0.04 0.02 7 1 -0.03 -0.33 -0.03 -0.04 0.03 0.05 -0.05 0.04 0.02 8 1 0.10 0.19 0.05 -0.03 -0.01 0.02 -0.08 -0.02 0.04 9 6 -0.15 0.04 -0.12 0.01 0.00 0.01 -0.05 0.00 0.08 10 1 -0.13 -0.12 -0.23 0.00 0.00 -0.02 -0.10 -0.25 -0.35 11 1 0.07 -0.04 -0.08 0.03 0.01 0.00 0.36 0.26 -0.02 12 6 -0.15 -0.04 -0.12 0.01 0.00 0.01 -0.05 0.00 0.08 13 1 -0.13 0.12 -0.23 0.00 0.00 -0.02 -0.10 0.25 -0.35 14 1 0.07 0.04 -0.08 0.03 -0.01 0.00 0.36 -0.26 -0.02 15 6 0.06 0.00 -0.09 -0.14 -0.03 -0.13 0.01 0.02 -0.02 16 6 0.01 0.00 0.01 0.22 0.00 0.18 0.00 0.00 0.00 17 6 0.06 0.00 -0.09 -0.14 0.03 -0.13 0.01 -0.02 -0.02 18 1 0.12 0.02 -0.10 0.16 0.32 0.08 0.20 -0.07 -0.20 19 1 0.01 0.00 0.00 0.22 0.00 0.12 0.00 0.00 0.00 20 1 0.02 0.00 0.01 0.43 0.00 0.22 0.00 0.00 0.00 21 1 0.12 -0.02 -0.10 0.16 -0.32 0.08 0.20 0.07 -0.20 22 8 0.01 0.00 0.01 0.00 0.37 0.00 0.01 -0.01 0.00 23 8 0.01 0.00 0.01 0.00 -0.37 0.00 0.01 0.01 0.00 16 17 18 A A A Frequencies -- 778.1714 788.6859 824.0735 Red. masses -- 5.5401 1.1473 2.2534 Frc consts -- 1.9766 0.4205 0.9016 IR Inten -- 1.1532 50.1313 16.0566 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.06 -0.06 -0.01 0.01 0.02 -0.06 0.12 2 6 -0.04 0.07 0.02 0.02 0.02 -0.01 -0.03 0.11 0.03 3 6 0.04 0.07 -0.02 0.02 -0.02 -0.01 0.03 0.11 -0.03 4 6 0.00 -0.04 -0.06 -0.06 0.01 0.01 -0.02 -0.06 -0.12 5 1 0.10 -0.04 -0.01 0.40 0.06 -0.20 0.19 -0.02 0.03 6 1 0.27 0.13 -0.24 0.40 0.09 -0.25 0.22 0.16 -0.19 7 1 -0.27 0.13 0.23 0.40 -0.09 -0.25 -0.22 0.16 0.19 8 1 -0.10 -0.04 0.01 0.40 -0.06 -0.20 -0.19 -0.02 -0.03 9 6 -0.05 -0.03 0.00 0.00 -0.01 0.02 -0.09 -0.04 -0.01 10 1 -0.09 -0.03 -0.11 -0.01 -0.08 -0.10 -0.15 -0.05 -0.22 11 1 0.05 -0.04 0.00 0.11 0.07 -0.01 0.10 -0.05 0.00 12 6 0.05 -0.03 0.00 0.00 0.01 0.02 0.09 -0.04 0.01 13 1 0.09 -0.03 0.11 -0.01 0.08 -0.10 0.15 -0.05 0.22 14 1 -0.05 -0.04 0.00 0.11 -0.07 -0.01 -0.11 -0.05 0.00 15 6 -0.11 0.25 -0.17 -0.02 -0.02 0.03 0.08 -0.07 0.04 16 6 0.00 -0.17 0.00 0.00 0.00 0.00 0.00 0.03 0.00 17 6 0.11 0.25 0.17 -0.02 0.02 0.03 -0.08 -0.07 -0.04 18 1 -0.16 0.26 -0.13 -0.11 0.01 0.10 -0.26 0.10 0.36 19 1 0.00 0.17 0.00 0.00 0.00 0.01 0.00 0.02 0.00 20 1 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.03 0.00 21 1 0.16 0.26 0.13 -0.11 -0.01 0.10 0.26 0.10 -0.36 22 8 0.16 -0.14 0.09 0.00 0.01 -0.01 -0.01 0.03 -0.01 23 8 -0.16 -0.14 -0.09 0.00 -0.01 -0.01 0.01 0.03 0.01 19 20 21 A A A Frequencies -- 860.8108 862.1347 931.7487 Red. masses -- 1.3661 1.1625 1.6623 Frc consts -- 0.5964 0.5091 0.8503 IR Inten -- 18.4841 13.9832 1.7872 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 -0.04 -0.05 0.01 0.04 -0.11 0.04 -0.03 2 6 -0.01 -0.07 0.01 -0.03 -0.02 0.02 -0.01 -0.08 0.01 3 6 0.01 -0.07 -0.01 -0.03 0.02 0.02 0.01 -0.08 -0.01 4 6 0.01 0.04 0.04 -0.05 -0.01 0.03 0.11 0.04 0.03 5 1 -0.01 0.06 -0.02 0.35 0.05 -0.15 0.26 0.07 -0.21 6 1 -0.18 -0.11 0.14 -0.09 -0.04 0.10 0.49 0.03 -0.27 7 1 0.18 -0.11 -0.14 -0.10 0.04 0.11 -0.48 0.03 0.27 8 1 0.02 0.05 0.02 0.35 -0.05 -0.15 -0.26 0.07 0.21 9 6 0.02 0.02 0.01 0.02 -0.01 -0.02 0.02 0.03 0.06 10 1 0.01 0.06 0.03 -0.01 0.14 0.08 -0.04 0.06 -0.08 11 1 0.01 0.02 0.02 -0.08 -0.12 0.03 0.16 0.07 0.05 12 6 -0.02 0.02 -0.02 0.02 0.01 -0.02 -0.02 0.03 -0.06 13 1 -0.01 0.05 -0.03 -0.01 -0.14 0.08 0.04 0.06 0.08 14 1 -0.02 0.02 -0.02 -0.08 0.11 0.03 -0.16 0.07 -0.05 15 6 0.06 0.01 -0.02 0.00 0.02 -0.01 0.01 -0.02 -0.01 16 6 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.02 0.00 17 6 -0.06 0.01 0.02 0.00 -0.02 -0.01 -0.01 -0.02 0.01 18 1 -0.39 0.25 0.42 0.36 -0.16 -0.37 0.04 -0.01 -0.02 19 1 0.00 0.06 0.00 0.01 0.00 0.01 0.00 0.00 0.00 20 1 0.00 0.04 0.00 0.01 0.00 0.00 0.00 0.00 0.00 21 1 0.41 0.26 -0.44 0.35 0.16 -0.35 -0.04 -0.01 0.02 22 8 0.03 -0.01 0.02 0.01 0.00 0.00 -0.01 0.00 -0.01 23 8 -0.03 -0.01 -0.02 0.01 0.00 0.00 0.01 0.00 0.01 22 23 24 A A A Frequencies -- 945.5536 958.4723 970.0384 Red. masses -- 1.4367 1.4857 2.0523 Frc consts -- 0.7568 0.8042 1.1378 IR Inten -- 0.0779 0.0000 56.4876 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.01 0.01 -0.10 -0.02 0.06 0.00 0.00 0.01 2 6 -0.03 -0.06 0.05 0.00 0.04 -0.01 0.00 0.00 0.00 3 6 -0.03 0.06 0.05 0.00 0.04 0.01 0.00 0.00 0.00 4 6 0.06 0.01 0.01 0.10 -0.02 -0.06 0.00 0.00 -0.01 5 1 -0.24 -0.01 0.18 0.50 0.01 -0.25 0.01 0.00 0.00 6 1 0.46 0.05 -0.22 -0.22 -0.02 0.16 -0.03 -0.01 0.03 7 1 0.46 -0.05 -0.22 0.22 -0.02 -0.16 0.03 -0.01 -0.03 8 1 -0.24 0.01 0.18 -0.50 0.01 0.25 -0.01 0.00 0.00 9 6 -0.04 -0.06 -0.05 0.05 -0.01 -0.05 0.00 0.00 -0.01 10 1 -0.08 0.08 -0.03 0.14 -0.04 0.20 0.02 -0.01 0.02 11 1 -0.05 -0.16 0.00 -0.18 -0.05 -0.03 -0.04 0.01 -0.02 12 6 -0.04 0.06 -0.05 -0.05 -0.01 0.05 0.00 0.00 0.01 13 1 -0.08 -0.08 -0.03 -0.14 -0.04 -0.20 -0.02 -0.01 -0.02 14 1 -0.05 0.16 0.00 0.18 -0.05 0.03 0.04 0.01 0.02 15 6 -0.01 -0.01 0.02 -0.01 0.01 0.00 0.04 0.01 0.02 16 6 0.02 0.00 0.01 0.00 -0.02 0.00 0.00 0.22 0.00 17 6 -0.01 0.01 0.02 0.01 0.01 0.00 -0.04 0.01 -0.02 18 1 0.12 -0.17 -0.20 -0.02 -0.01 -0.01 0.39 0.30 0.14 19 1 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.63 0.00 20 1 0.01 0.00 0.01 0.00 -0.01 0.00 0.00 -0.04 0.00 21 1 0.12 0.17 -0.20 0.02 -0.01 0.01 -0.39 0.30 -0.14 22 8 -0.01 0.01 -0.01 0.00 0.01 0.00 -0.01 -0.12 0.00 23 8 -0.01 -0.01 -0.01 0.00 0.01 0.00 0.01 -0.12 0.00 25 26 27 A A A Frequencies -- 992.3904 997.3998 1006.3390 Red. masses -- 1.4932 2.3958 1.6744 Frc consts -- 0.8665 1.4042 0.9991 IR Inten -- 0.7630 4.0109 0.6892 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 -0.02 -0.04 -0.05 -0.01 -0.03 2 6 -0.01 0.01 0.00 -0.10 0.07 -0.02 0.03 0.06 -0.05 3 6 -0.01 -0.01 0.00 -0.10 -0.07 -0.02 -0.03 0.06 0.05 4 6 0.00 0.00 0.00 0.01 0.02 -0.04 0.05 -0.01 0.03 5 1 -0.02 -0.01 -0.01 -0.17 -0.13 -0.03 0.01 -0.18 -0.17 6 1 -0.01 0.01 -0.05 -0.03 0.13 -0.44 -0.33 -0.02 0.13 7 1 -0.01 -0.01 -0.05 -0.03 -0.13 -0.44 0.33 -0.02 -0.13 8 1 -0.02 0.01 -0.01 -0.17 0.13 -0.03 -0.02 -0.18 0.17 9 6 0.01 0.02 0.01 0.11 0.15 0.08 -0.01 -0.01 0.14 10 1 0.01 0.02 0.01 0.04 0.22 0.06 -0.08 -0.12 -0.20 11 1 0.01 0.02 0.01 0.07 0.12 0.06 0.42 -0.12 0.16 12 6 0.01 -0.02 0.01 0.11 -0.15 0.08 0.01 -0.01 -0.14 13 1 0.01 -0.02 0.01 0.04 -0.22 0.06 0.08 -0.12 0.20 14 1 0.01 -0.02 0.01 0.08 -0.12 0.06 -0.42 -0.12 -0.16 15 6 0.02 0.00 0.01 -0.01 -0.02 0.04 -0.02 0.01 0.00 16 6 -0.12 0.00 0.14 0.05 0.00 -0.01 0.00 0.01 0.00 17 6 0.02 0.00 0.01 -0.01 0.02 0.04 0.02 0.01 0.00 18 1 -0.02 -0.07 -0.04 0.08 -0.20 -0.18 0.01 -0.01 -0.03 19 1 -0.31 0.00 -0.64 0.08 0.00 0.14 0.00 0.04 0.00 20 1 0.63 0.00 0.19 -0.12 0.00 -0.03 0.00 -0.05 0.00 21 1 -0.02 0.07 -0.04 0.08 0.20 -0.18 -0.01 -0.01 0.03 22 8 0.02 0.00 -0.05 -0.03 0.02 -0.01 -0.01 -0.01 0.00 23 8 0.02 0.00 -0.05 -0.03 -0.02 -0.01 0.01 -0.01 0.00 28 29 30 A A A Frequencies -- 1036.7907 1043.7095 1049.3979 Red. masses -- 1.1220 1.7903 2.1143 Frc consts -- 0.7106 1.1491 1.3718 IR Inten -- 4.8403 35.4893 12.8461 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.03 -0.01 -0.06 2 6 0.01 0.00 0.00 0.03 0.00 0.00 -0.13 0.08 0.03 3 6 -0.01 0.00 0.00 0.03 0.00 0.00 0.13 0.08 -0.03 4 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.03 -0.01 0.06 5 1 0.01 0.00 0.00 0.04 0.02 -0.01 -0.19 -0.29 -0.13 6 1 -0.03 -0.01 0.03 -0.09 -0.03 0.11 0.14 0.12 -0.19 7 1 0.03 -0.01 -0.03 -0.09 0.03 0.11 -0.14 0.12 0.19 8 1 -0.01 0.00 0.00 0.04 -0.02 -0.01 0.19 -0.29 0.13 9 6 -0.01 0.00 0.00 -0.01 -0.01 -0.01 0.13 -0.01 0.01 10 1 -0.01 0.00 -0.02 0.04 -0.11 0.01 0.22 -0.11 0.25 11 1 0.01 0.01 0.00 -0.02 0.04 -0.03 0.01 -0.27 0.10 12 6 0.01 0.00 0.00 -0.01 0.01 -0.01 -0.13 -0.01 -0.01 13 1 0.01 0.00 0.02 0.04 0.11 0.01 -0.22 -0.11 -0.25 14 1 -0.01 0.01 0.00 -0.02 -0.04 -0.03 -0.01 -0.27 -0.10 15 6 0.02 0.00 0.03 0.00 -0.03 -0.01 0.00 -0.02 -0.04 16 6 0.00 0.02 0.00 0.18 0.00 0.14 0.00 0.05 0.00 17 6 -0.02 0.00 -0.03 0.00 0.03 -0.01 0.00 -0.02 0.04 18 1 0.17 0.09 0.04 -0.41 -0.42 -0.22 -0.11 0.04 0.08 19 1 0.00 -0.56 0.00 0.15 0.00 0.15 0.00 -0.14 0.00 20 1 0.00 0.77 0.00 0.13 0.00 0.11 0.00 0.10 0.00 21 1 -0.17 0.09 -0.04 -0.41 0.42 -0.21 0.11 0.05 -0.08 22 8 0.04 -0.02 -0.01 -0.05 -0.05 -0.03 -0.02 -0.01 -0.03 23 8 -0.04 -0.02 0.01 -0.05 0.05 -0.03 0.02 -0.01 0.03 31 32 33 A A A Frequencies -- 1064.7248 1091.6383 1111.7237 Red. masses -- 3.9914 2.7112 1.7734 Frc consts -- 2.6660 1.9036 1.2914 IR Inten -- 0.2508 21.4204 15.6015 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.03 0.00 -0.03 0.02 0.02 -0.07 0.08 2 6 0.04 -0.02 -0.01 0.03 -0.01 0.01 0.01 -0.08 0.01 3 6 -0.04 -0.02 0.01 0.03 0.01 0.01 0.01 0.08 0.01 4 6 0.01 0.00 -0.03 0.00 0.03 0.02 0.02 0.07 0.08 5 1 0.08 0.14 0.08 0.04 0.01 0.03 0.07 -0.02 0.08 6 1 -0.06 -0.03 0.02 -0.13 -0.03 -0.02 -0.15 -0.06 -0.37 7 1 0.06 -0.03 -0.02 -0.13 0.03 -0.02 -0.15 0.06 -0.37 8 1 -0.08 0.14 -0.08 0.04 -0.01 0.03 0.07 0.02 0.08 9 6 -0.05 0.00 -0.02 -0.02 0.00 -0.04 -0.02 0.06 -0.06 10 1 -0.08 0.07 -0.07 0.18 -0.34 0.13 0.12 -0.20 0.07 11 1 -0.03 0.08 -0.04 -0.15 0.21 -0.12 -0.26 0.34 -0.17 12 6 0.05 0.00 0.02 -0.02 0.00 -0.04 -0.02 -0.06 -0.06 13 1 0.08 0.07 0.07 0.18 0.34 0.13 0.12 0.20 0.07 14 1 0.03 0.08 0.04 -0.15 -0.21 -0.12 -0.26 -0.34 -0.17 15 6 -0.18 -0.02 -0.18 0.13 -0.03 0.11 -0.06 0.01 -0.04 16 6 0.00 0.21 0.00 -0.10 0.00 -0.10 0.02 0.00 0.02 17 6 0.18 -0.02 0.18 0.13 0.03 0.11 -0.06 -0.01 -0.04 18 1 -0.38 0.09 0.09 -0.04 -0.34 -0.11 0.09 0.13 0.01 19 1 0.00 -0.56 0.00 -0.09 0.00 -0.10 0.02 0.00 0.03 20 1 0.00 0.03 0.00 -0.22 0.00 -0.10 0.07 0.00 0.03 21 1 0.38 0.09 -0.09 -0.04 0.34 -0.11 0.09 -0.13 0.01 22 8 -0.13 -0.05 -0.11 -0.06 0.14 -0.02 0.03 -0.05 0.01 23 8 0.13 -0.05 0.11 -0.06 -0.14 -0.02 0.03 0.05 0.01 34 35 36 A A A Frequencies -- 1140.6973 1141.6778 1167.4211 Red. masses -- 1.3703 1.1135 2.5706 Frc consts -- 1.0505 0.8551 2.0642 IR Inten -- 4.6128 1.6779 184.5610 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.04 0.00 0.00 0.00 0.00 -0.02 0.01 2 6 0.07 -0.05 -0.02 0.02 0.00 -0.01 0.01 -0.01 -0.01 3 6 0.07 0.05 -0.02 -0.02 0.00 0.01 0.01 0.01 -0.01 4 6 0.00 0.04 0.04 0.00 0.00 0.00 0.00 0.02 0.01 5 1 0.08 0.11 0.09 0.00 -0.01 -0.01 0.01 -0.06 -0.03 6 1 -0.25 -0.06 -0.26 0.05 -0.01 0.08 -0.06 -0.01 -0.07 7 1 -0.25 0.06 -0.26 -0.05 -0.01 -0.08 -0.06 0.01 -0.07 8 1 0.08 -0.11 0.09 0.00 -0.01 0.01 0.01 0.06 -0.03 9 6 -0.05 0.04 0.00 0.03 0.00 -0.06 -0.01 -0.02 0.00 10 1 -0.23 0.33 -0.21 -0.18 0.50 -0.11 0.00 0.00 0.03 11 1 0.13 -0.26 0.11 0.09 -0.41 0.11 0.05 -0.06 0.02 12 6 -0.05 -0.04 0.00 -0.03 0.00 0.06 -0.01 0.02 0.00 13 1 -0.23 -0.33 -0.21 0.18 0.50 0.11 0.00 0.00 0.03 14 1 0.13 0.26 0.11 -0.09 -0.42 -0.11 0.05 0.06 0.02 15 6 0.03 0.00 0.00 0.00 0.00 0.00 0.08 0.01 0.07 16 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.13 0.00 0.10 17 6 0.03 0.00 0.00 0.00 0.00 0.00 0.08 -0.01 0.07 18 1 -0.15 -0.06 0.03 0.01 -0.01 -0.02 0.47 0.38 0.22 19 1 -0.01 0.00 -0.01 0.00 0.01 0.00 0.03 0.00 -0.07 20 1 -0.03 0.00 -0.01 0.00 0.01 0.00 -0.07 0.00 0.04 21 1 -0.15 0.06 0.03 -0.01 -0.01 0.02 0.47 -0.38 0.22 22 8 -0.01 0.02 0.00 0.00 0.00 0.00 -0.14 -0.04 -0.11 23 8 -0.01 -0.02 0.00 0.00 0.00 0.00 -0.14 0.04 -0.11 37 38 39 A A A Frequencies -- 1173.5367 1190.3411 1192.2818 Red. masses -- 1.2153 1.0330 1.3285 Frc consts -- 0.9861 0.8624 1.1127 IR Inten -- 4.0162 0.0071 3.4740 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 -0.05 -0.01 0.01 0.00 0.00 0.00 0.00 2 6 0.00 0.03 0.03 -0.01 -0.01 -0.02 0.00 -0.01 0.00 3 6 0.00 -0.03 0.03 0.01 -0.01 0.02 0.00 -0.01 0.00 4 6 0.00 -0.04 -0.05 0.01 0.01 0.00 0.00 0.00 0.00 5 1 0.07 0.61 0.30 0.05 0.31 0.16 0.01 0.06 0.03 6 1 0.04 0.04 0.02 -0.30 0.00 -0.49 -0.03 -0.01 -0.05 7 1 0.04 -0.04 0.02 0.30 0.00 0.49 0.03 -0.01 0.05 8 1 0.07 -0.61 0.30 -0.05 0.31 -0.16 -0.01 0.06 -0.03 9 6 -0.01 0.06 -0.02 0.02 -0.01 0.00 0.00 0.00 0.00 10 1 0.05 -0.05 0.05 0.03 -0.06 -0.01 0.01 -0.01 0.01 11 1 0.00 0.01 0.00 0.03 -0.18 0.06 0.01 0.00 0.00 12 6 -0.01 -0.06 -0.02 -0.02 -0.01 0.00 0.00 0.00 0.00 13 1 0.05 0.05 0.05 -0.03 -0.06 0.01 -0.01 -0.01 -0.01 14 1 0.00 -0.01 0.00 -0.03 -0.18 -0.06 -0.01 0.00 0.00 15 6 -0.01 0.00 0.00 0.00 -0.01 0.00 0.05 0.06 0.04 16 6 0.01 0.00 0.01 0.00 -0.01 0.00 0.00 0.04 0.00 17 6 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.05 0.06 -0.04 18 1 0.07 0.03 0.00 0.06 0.03 0.01 -0.37 -0.39 -0.20 19 1 0.01 0.00 0.01 0.00 -0.02 0.00 0.00 0.35 0.00 20 1 0.01 0.00 0.00 0.00 -0.03 0.00 0.00 0.42 0.00 21 1 0.07 -0.03 0.00 -0.06 0.03 -0.01 0.37 -0.39 0.20 22 8 -0.01 -0.01 -0.01 0.00 0.01 0.00 -0.03 -0.05 -0.03 23 8 -0.01 0.01 -0.01 0.00 0.01 0.00 0.03 -0.05 0.03 40 41 42 A A A Frequencies -- 1201.4262 1269.9865 1276.9489 Red. masses -- 1.1077 1.1119 1.5403 Frc consts -- 0.9421 1.0566 1.4798 IR Inten -- 1.8920 15.8633 4.4598 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.02 0.00 0.00 0.00 -0.01 0.00 -0.01 2 6 0.00 -0.02 -0.01 0.00 0.01 0.00 0.02 -0.03 0.02 3 6 0.00 0.02 -0.01 0.00 0.01 0.00 0.02 0.03 0.02 4 6 0.01 -0.02 0.02 0.00 0.00 0.00 -0.01 0.00 -0.01 5 1 0.02 0.01 0.01 0.00 0.00 0.00 -0.02 -0.15 -0.10 6 1 0.19 -0.01 0.24 -0.04 0.01 -0.06 0.18 -0.02 0.20 7 1 0.19 0.01 0.24 0.04 0.01 0.06 0.18 0.02 0.20 8 1 0.02 -0.01 0.01 0.00 0.00 0.00 -0.02 0.15 -0.10 9 6 0.00 0.04 0.00 -0.04 -0.04 -0.04 -0.01 0.15 0.00 10 1 -0.19 0.34 -0.17 0.07 0.21 0.44 0.02 -0.30 -0.28 11 1 -0.23 0.37 -0.14 0.46 0.18 -0.07 -0.24 -0.34 0.14 12 6 0.00 -0.04 0.00 0.04 -0.04 0.04 -0.01 -0.15 0.00 13 1 -0.19 -0.34 -0.17 -0.07 0.21 -0.44 0.02 0.30 -0.28 14 1 -0.23 -0.37 -0.14 -0.46 0.18 0.07 -0.24 0.34 0.14 15 6 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 17 6 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.04 0.00 0.03 0.02 0.01 0.00 0.04 0.01 0.00 19 1 0.00 0.00 -0.02 0.00 0.00 0.00 -0.02 0.00 -0.09 20 1 -0.03 0.00 0.00 0.00 0.00 0.00 -0.09 0.00 -0.01 21 1 -0.04 0.00 0.03 -0.02 0.01 0.00 0.04 -0.01 0.00 22 8 -0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 8 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1285.3436 1287.3815 1301.8357 Red. masses -- 1.4495 1.1223 1.5249 Frc consts -- 1.4110 1.0959 1.5226 IR Inten -- 39.1916 2.5319 9.8447 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.03 0.01 2 6 0.03 -0.03 0.02 0.00 0.00 0.00 0.03 -0.01 0.03 3 6 0.03 0.03 0.02 0.00 0.00 0.00 -0.03 -0.01 -0.03 4 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.03 -0.01 5 1 -0.02 -0.14 -0.08 -0.01 -0.02 -0.01 -0.03 -0.19 -0.11 6 1 0.15 -0.02 0.17 0.02 0.00 0.03 -0.08 0.00 -0.14 7 1 0.15 0.02 0.17 0.02 0.00 0.03 0.08 0.00 0.14 8 1 -0.02 0.13 -0.08 -0.01 0.02 -0.01 0.03 -0.19 0.11 9 6 -0.08 0.09 -0.05 0.00 0.01 0.00 0.00 -0.01 0.00 10 1 0.09 0.15 0.40 0.00 -0.02 -0.03 -0.04 0.06 -0.04 11 1 0.45 0.09 -0.01 -0.02 -0.02 0.01 -0.06 0.06 -0.03 12 6 -0.08 -0.09 -0.05 0.00 -0.01 0.00 0.00 -0.01 0.00 13 1 0.09 -0.15 0.40 0.00 0.02 -0.03 0.04 0.06 0.04 14 1 0.45 -0.09 -0.01 -0.02 0.02 0.01 0.06 0.06 0.03 15 6 0.00 0.00 0.00 0.02 0.00 0.01 -0.06 -0.05 -0.04 16 6 0.00 0.00 0.00 -0.07 0.00 -0.05 0.00 -0.13 0.00 17 6 0.00 0.00 0.00 0.02 0.00 0.01 0.06 -0.05 0.04 18 1 0.01 0.00 -0.01 0.04 0.02 0.02 0.11 0.13 0.08 19 1 0.00 0.00 -0.01 0.17 0.00 0.67 0.00 0.60 0.00 20 1 -0.01 0.00 0.00 0.71 0.00 0.07 0.00 0.58 0.00 21 1 0.01 0.00 -0.01 0.04 -0.02 0.02 -0.10 0.13 -0.08 22 8 0.00 0.00 0.00 -0.02 -0.01 -0.02 -0.05 0.03 -0.03 23 8 0.00 0.00 0.00 -0.02 0.01 -0.02 0.05 0.03 0.03 46 47 48 A A A Frequencies -- 1305.4228 1345.4810 1394.4577 Red. masses -- 1.3635 1.8489 4.6166 Frc consts -- 1.3690 1.9721 5.2891 IR Inten -- 2.3094 17.2318 35.7248 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.06 0.03 0.00 0.03 0.01 0.03 0.18 0.07 2 6 0.05 -0.02 0.06 0.05 -0.05 0.05 -0.12 -0.08 -0.04 3 6 -0.05 -0.02 -0.06 -0.05 -0.05 -0.05 -0.12 0.08 -0.04 4 6 -0.01 0.06 -0.03 0.00 0.03 -0.01 0.03 -0.18 0.07 5 1 -0.06 -0.40 -0.23 -0.02 -0.19 -0.11 0.06 0.03 -0.03 6 1 -0.20 -0.01 -0.31 0.03 -0.03 0.00 0.09 -0.01 -0.21 7 1 0.20 -0.01 0.31 -0.03 -0.03 0.00 0.09 0.01 -0.22 8 1 0.06 -0.40 0.23 0.02 -0.19 0.11 0.06 -0.03 -0.03 9 6 0.00 -0.03 -0.01 -0.11 0.11 -0.09 0.02 0.02 0.00 10 1 -0.08 0.14 -0.08 0.17 -0.38 0.10 0.13 -0.18 0.13 11 1 -0.12 0.14 -0.07 0.15 -0.42 0.15 0.09 -0.10 0.04 12 6 0.00 -0.03 0.01 0.11 0.11 0.09 0.02 -0.02 0.00 13 1 0.08 0.14 0.08 -0.17 -0.38 -0.10 0.13 0.18 0.13 14 1 0.12 0.14 0.07 -0.15 -0.42 -0.15 0.09 0.10 0.04 15 6 0.03 0.02 0.02 0.00 0.00 0.00 0.09 0.30 -0.03 16 6 0.00 0.05 0.00 0.00 0.00 0.00 0.03 0.00 0.01 17 6 -0.03 0.02 -0.02 0.00 0.00 0.00 0.09 -0.30 -0.03 18 1 -0.06 -0.07 -0.04 -0.01 -0.01 -0.01 -0.42 0.10 0.01 19 1 0.00 -0.24 0.00 0.00 -0.01 0.00 0.03 0.00 0.03 20 1 0.00 -0.23 0.00 0.00 0.00 0.00 0.01 0.00 0.02 21 1 0.06 -0.07 0.04 0.01 -0.01 0.01 -0.42 -0.10 0.01 22 8 0.02 -0.02 0.01 0.00 0.00 0.00 -0.02 0.03 0.00 23 8 -0.02 -0.02 -0.01 0.00 0.00 0.00 -0.02 -0.03 0.00 49 50 51 A A A Frequencies -- 1441.6092 1557.3497 1607.2523 Red. masses -- 3.4398 8.7818 7.9799 Frc consts -- 4.2120 12.5489 12.1454 IR Inten -- 1.2810 17.1105 5.9548 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.21 -0.09 -0.06 -0.34 -0.18 0.12 0.19 0.33 2 6 0.12 0.02 0.20 0.11 0.13 0.19 -0.16 -0.15 -0.33 3 6 0.12 -0.02 0.20 0.11 -0.13 0.19 0.16 -0.15 0.33 4 6 -0.04 -0.21 -0.09 -0.06 0.34 -0.18 -0.12 0.19 -0.33 5 1 -0.11 -0.20 -0.29 -0.07 -0.05 -0.02 0.03 -0.32 -0.05 6 1 -0.23 0.06 -0.38 0.05 0.09 0.09 0.09 -0.14 0.06 7 1 -0.23 -0.05 -0.38 0.05 -0.09 0.09 -0.09 -0.14 -0.06 8 1 -0.11 0.20 -0.29 -0.07 0.05 -0.02 -0.03 -0.32 0.05 9 6 -0.03 -0.01 -0.03 -0.02 -0.02 -0.01 0.04 0.01 0.04 10 1 -0.06 0.09 -0.06 -0.07 0.10 -0.08 0.03 -0.05 0.06 11 1 -0.14 0.13 -0.07 -0.12 0.11 -0.04 0.16 -0.10 0.04 12 6 -0.03 0.01 -0.03 -0.02 0.02 -0.01 -0.04 0.01 -0.04 13 1 -0.06 -0.09 -0.06 -0.07 -0.10 -0.08 -0.03 -0.05 -0.06 14 1 -0.14 -0.13 -0.07 -0.12 -0.11 -0.04 -0.16 -0.10 -0.04 15 6 -0.01 -0.01 0.00 -0.01 0.36 0.02 -0.02 0.01 0.00 16 6 0.00 0.00 0.00 0.02 0.00 0.02 0.00 0.00 0.00 17 6 -0.01 0.01 0.00 -0.01 -0.36 0.02 0.02 0.01 0.00 18 1 0.04 0.00 -0.01 -0.11 0.09 -0.22 0.05 -0.01 -0.04 19 1 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 21 1 0.04 0.00 -0.01 -0.11 -0.09 -0.22 -0.05 -0.01 0.04 22 8 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2653.1875 2661.2425 2675.5021 Red. masses -- 1.0785 1.0951 1.0894 Frc consts -- 4.4729 4.5697 4.5944 IR Inten -- 1.5018 25.0299 69.6747 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 7 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.03 0.00 -0.04 0.00 0.00 0.00 -0.04 0.00 0.05 10 1 -0.48 -0.18 0.16 0.00 0.00 0.00 0.48 0.19 -0.16 11 1 0.00 0.17 0.43 0.00 0.00 0.00 0.00 -0.17 -0.42 12 6 -0.03 0.00 0.04 0.00 0.00 0.00 -0.04 0.00 0.05 13 1 0.48 -0.18 -0.16 0.00 0.00 0.00 0.48 -0.19 -0.17 14 1 0.00 0.17 -0.43 0.00 0.00 0.00 0.00 0.17 -0.42 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.05 0.00 -0.07 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 19 1 0.00 0.00 0.00 -0.61 0.00 0.15 0.00 0.00 0.00 20 1 0.00 0.00 0.00 -0.08 0.00 0.77 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 2699.4925 2737.0220 2738.5904 Red. masses -- 1.0403 1.0583 1.0651 Frc consts -- 4.4667 4.6711 4.7066 IR Inten -- 28.9564 1.0666 25.6238 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 2 6 0.00 0.00 0.00 -0.01 0.03 0.00 0.00 -0.04 -0.01 3 6 0.00 0.00 0.00 0.01 0.03 0.00 0.00 -0.04 0.01 4 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 5 1 0.00 0.00 -0.01 -0.03 0.04 -0.06 0.06 -0.07 0.11 6 1 0.00 0.00 0.00 0.05 -0.32 -0.03 -0.08 0.51 0.05 7 1 0.00 0.00 0.00 -0.05 -0.32 0.03 0.08 0.52 -0.05 8 1 0.00 0.00 -0.01 0.03 0.04 0.06 -0.06 -0.07 -0.11 9 6 0.00 0.00 0.00 -0.02 -0.02 -0.02 -0.01 -0.02 -0.01 10 1 0.00 0.00 0.00 0.35 0.13 -0.15 0.21 0.07 -0.09 11 1 0.00 0.00 0.01 -0.03 0.16 0.43 -0.02 0.10 0.27 12 6 0.00 0.00 0.00 0.02 -0.02 0.02 0.01 -0.02 0.01 13 1 0.00 0.00 0.00 -0.35 0.13 0.15 -0.20 0.07 0.08 14 1 0.00 0.00 0.01 0.03 0.16 -0.43 0.02 0.09 -0.25 15 6 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 0.02 -0.01 16 6 -0.05 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 0.02 0.01 18 1 0.01 -0.01 0.02 -0.04 0.08 -0.08 0.09 -0.18 0.18 19 1 0.73 0.00 -0.23 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.10 0.00 0.63 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.01 0.01 0.02 0.04 0.08 0.08 -0.09 -0.18 -0.18 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 2738.7293 2742.8067 2748.2260 Red. masses -- 1.0472 1.0707 1.0742 Frc consts -- 4.6277 4.7458 4.7802 IR Inten -- 39.3300 9.6746 204.9265 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 2 6 -0.01 0.01 0.00 0.00 -0.05 -0.01 0.00 -0.02 0.00 3 6 -0.01 -0.01 0.00 0.00 0.05 -0.01 0.00 -0.02 0.00 4 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.06 -0.08 0.11 0.02 -0.02 0.03 6 1 0.03 -0.17 -0.02 -0.09 0.63 0.07 -0.04 0.29 0.03 7 1 0.02 0.16 -0.02 -0.09 -0.63 0.07 0.04 0.28 -0.03 8 1 0.00 0.00 0.00 0.06 0.08 0.11 -0.02 -0.02 -0.03 9 6 -0.03 -0.02 -0.02 0.00 -0.01 -0.01 0.00 0.00 0.00 10 1 0.39 0.14 -0.16 0.08 0.03 -0.04 0.02 0.01 -0.01 11 1 -0.04 0.17 0.49 -0.01 0.04 0.12 0.00 0.01 0.04 12 6 -0.03 0.02 -0.02 0.00 0.01 -0.01 0.00 0.00 0.00 13 1 0.39 -0.14 -0.17 0.08 -0.03 -0.04 -0.02 0.01 0.01 14 1 -0.04 -0.18 0.49 -0.01 -0.04 0.12 0.00 0.01 -0.04 15 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.02 -0.04 0.03 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.01 0.01 -0.02 -0.04 -0.03 18 1 -0.01 0.01 -0.01 -0.06 0.13 -0.13 -0.21 0.42 -0.43 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 21 1 0.00 -0.01 -0.01 -0.07 -0.13 -0.13 0.21 0.42 0.43 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 2754.8395 2758.5191 2769.1162 Red. masses -- 1.0811 1.0701 1.0780 Frc consts -- 4.8340 4.7975 4.8702 IR Inten -- 198.0647 65.8365 57.1637 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 -0.02 0.03 -0.04 -0.02 0.02 -0.04 2 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.02 0.00 3 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 4 6 -0.01 0.00 -0.01 0.02 0.03 0.04 -0.02 -0.02 -0.04 5 1 0.08 -0.09 0.14 0.28 -0.34 0.52 0.28 -0.33 0.50 6 1 -0.02 0.15 0.02 0.02 -0.17 -0.02 0.03 -0.18 -0.02 7 1 -0.02 -0.15 0.02 -0.02 -0.17 0.02 0.03 0.18 -0.02 8 1 0.08 0.09 0.14 -0.28 -0.34 -0.52 0.28 0.33 0.50 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.02 0.01 -0.01 0.00 0.00 0.00 -0.02 -0.01 0.01 11 1 0.00 0.02 0.04 0.00 0.00 0.00 0.00 -0.01 -0.04 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.02 -0.01 -0.01 0.00 0.00 0.00 -0.02 0.01 0.01 14 1 0.00 -0.02 0.04 0.00 0.00 0.00 0.00 0.01 -0.04 15 6 -0.02 0.04 -0.04 0.00 0.00 0.00 0.00 -0.01 0.01 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 -0.02 -0.04 -0.04 0.00 0.00 0.00 0.00 0.01 0.01 18 1 0.21 -0.44 0.45 -0.01 0.02 -0.02 -0.04 0.09 -0.09 19 1 -0.03 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 20 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 21 1 0.21 0.44 0.45 0.01 0.02 0.02 -0.04 -0.09 -0.09 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 923.906431668.923761815.21869 X 0.99938 0.00000 0.03514 Y 0.00001 1.00000 -0.00002 Z -0.03514 0.00002 0.99938 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09375 0.05190 0.04772 Rotational constants (GHZ): 1.95338 1.08138 0.99423 1 imaginary frequencies ignored. Zero-point vibrational energy 469021.6 (Joules/Mol) 112.09885 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 110.86 182.99 228.11 262.49 293.43 (Kelvin) 323.35 368.85 517.02 656.43 758.53 769.78 819.96 1000.92 1106.54 1119.61 1134.74 1185.66 1238.51 1240.42 1340.58 1360.44 1379.03 1395.67 1427.83 1435.03 1447.90 1491.71 1501.66 1509.85 1531.90 1570.62 1599.52 1641.21 1642.62 1679.66 1688.46 1712.63 1715.43 1728.58 1827.23 1837.24 1849.32 1852.25 1873.05 1878.21 1935.84 2006.31 2074.15 2240.68 2312.47 3817.34 3828.93 3849.45 3883.96 3937.96 3940.22 3940.42 3946.28 3954.08 3963.59 3968.89 3984.14 Zero-point correction= 0.178641 (Hartree/Particle) Thermal correction to Energy= 0.188159 Thermal correction to Enthalpy= 0.189103 Thermal correction to Gibbs Free Energy= 0.144094 Sum of electronic and zero-point Energies= 0.172487 Sum of electronic and thermal Energies= 0.182005 Sum of electronic and thermal Enthalpies= 0.182950 Sum of electronic and thermal Free Energies= 0.137940 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 118.072 37.657 94.730 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.416 Vibrational 116.294 31.695 24.346 Vibration 1 0.599 1.964 3.965 Vibration 2 0.611 1.926 2.988 Vibration 3 0.621 1.893 2.567 Vibration 4 0.630 1.864 2.303 Vibration 5 0.640 1.834 2.097 Vibration 6 0.649 1.803 1.921 Vibration 7 0.666 1.752 1.686 Vibration 8 0.734 1.556 1.125 Vibration 9 0.814 1.347 0.777 Vibration 10 0.882 1.190 0.593 Vibration 11 0.890 1.173 0.576 Vibration 12 0.926 1.096 0.504 Q Log10(Q) Ln(Q) Total Bot 0.526592D-66 -66.278526 -152.611946 Total V=0 0.776968D+16 15.890403 36.589005 Vib (Bot) 0.119276D-79 -79.923449 -184.030541 Vib (Bot) 1 0.267389D+01 0.427143 0.983533 Vib (Bot) 2 0.160404D+01 0.205215 0.472525 Vib (Bot) 3 0.127568D+01 0.105740 0.243476 Vib (Bot) 4 0.109998D+01 0.041385 0.095293 Vib (Bot) 5 0.976191D+00 -0.010465 -0.024097 Vib (Bot) 6 0.878387D+00 -0.056314 -0.129668 Vib (Bot) 7 0.758982D+00 -0.119769 -0.275777 Vib (Bot) 8 0.510284D+00 -0.292188 -0.672788 Vib (Bot) 9 0.373958D+00 -0.427177 -0.983612 Vib (Bot) 10 0.304142D+00 -0.516924 -1.190260 Vib (Bot) 11 0.297518D+00 -0.526487 -1.212281 Vib (Bot) 12 0.270081D+00 -0.568505 -1.309032 Vib (V=0) 0.175987D+03 2.245481 5.170410 Vib (V=0) 1 0.322023D+01 0.507887 1.169454 Vib (V=0) 2 0.218016D+01 0.338489 0.779399 Vib (V=0) 3 0.187016D+01 0.271880 0.626026 Vib (V=0) 4 0.170829D+01 0.232561 0.535491 Vib (V=0) 5 0.159679D+01 0.203248 0.467996 Vib (V=0) 6 0.151072D+01 0.179185 0.412589 Vib (V=0) 7 0.140887D+01 0.148872 0.342791 Vib (V=0) 8 0.121442D+01 0.084367 0.194263 Vib (V=0) 9 0.112438D+01 0.050911 0.117228 Vib (V=0) 10 0.108524D+01 0.035525 0.081798 Vib (V=0) 11 0.108182D+01 0.034156 0.078647 Vib (V=0) 12 0.106828D+01 0.028686 0.066051 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.598885D+06 5.777343 13.302824 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001712 0.000001836 0.000001692 2 6 -0.000002160 0.000001844 -0.000002597 3 6 -0.000008114 -0.000007156 0.000001919 4 6 -0.000003103 0.000000228 -0.000000572 5 1 -0.000000636 -0.000000607 0.000000221 6 1 -0.000001326 -0.000001118 0.000000045 7 1 0.000000495 -0.000000072 0.000001744 8 1 0.000000013 -0.000000297 0.000000574 9 6 0.000012141 0.000004184 0.000011205 10 1 -0.000005640 -0.000001015 0.000000106 11 1 -0.000003072 0.000001492 -0.000000292 12 6 0.000007604 -0.000001197 -0.000003027 13 1 -0.000001743 -0.000000419 0.000000374 14 1 -0.000000874 -0.000003297 -0.000000137 15 6 0.000007850 0.000001346 0.000007140 16 6 -0.000014550 0.000001146 0.000002750 17 6 0.000004915 0.000015899 -0.000007004 18 1 0.000002120 0.000001954 -0.000003576 19 1 -0.000000230 -0.000002762 0.000001302 20 1 0.000000145 -0.000000147 -0.000000505 21 1 -0.000000109 0.000000726 -0.000000655 22 8 0.000000076 -0.000006436 0.000000714 23 8 0.000007911 -0.000006131 -0.000011423 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015899 RMS 0.000004734 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000010336 RMS 0.000002394 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 --- -0.16564 0.00092 0.00202 0.00386 0.00490 Eigenvalues --- 0.00738 0.01118 0.01191 0.01333 0.01586 Eigenvalues --- 0.01833 0.01924 0.02154 0.02440 0.02580 Eigenvalues --- 0.02713 0.02840 0.03106 0.03219 0.03546 Eigenvalues --- 0.03726 0.04112 0.04366 0.04797 0.05281 Eigenvalues --- 0.05654 0.05673 0.05765 0.06820 0.07165 Eigenvalues --- 0.08425 0.08909 0.09175 0.09713 0.10492 Eigenvalues --- 0.10874 0.11172 0.12828 0.15004 0.19583 Eigenvalues --- 0.20907 0.23306 0.23498 0.23786 0.24772 Eigenvalues --- 0.25143 0.26316 0.26400 0.26437 0.26796 Eigenvalues --- 0.27073 0.28021 0.28367 0.29475 0.30651 Eigenvalues --- 0.32197 0.32336 0.35941 0.39664 0.44300 Eigenvalues --- 0.50737 0.52623 0.61674 Eigenvectors required to have negative eigenvalues: R6 R2 R18 R7 A29 1 -0.56862 -0.19920 0.19562 0.18884 -0.18596 D58 R17 D36 R1 D38 1 -0.18340 -0.17176 -0.16291 0.15562 -0.14911 Angle between quadratic step and forces= 68.71 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00010779 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62358 0.00000 0.00000 0.00002 0.00002 2.62360 R2 2.66063 0.00000 0.00000 0.00000 0.00000 2.66063 R3 2.05227 0.00000 0.00000 0.00000 0.00000 2.05227 R4 2.05832 0.00000 0.00000 0.00001 0.00001 2.05833 R5 2.85366 0.00000 0.00000 0.00001 0.00001 2.85367 R6 4.04818 0.00000 0.00000 -0.00033 -0.00033 4.04785 R7 2.62362 0.00000 0.00000 -0.00002 -0.00002 2.62360 R8 2.05834 0.00000 0.00000 -0.00001 -0.00001 2.05833 R9 2.85366 0.00001 0.00000 0.00001 0.00001 2.85367 R10 2.05227 0.00000 0.00000 0.00000 0.00000 2.05227 R11 2.10002 0.00000 0.00000 0.00001 0.00001 2.10003 R12 2.08948 0.00000 0.00000 -0.00002 -0.00002 2.08945 R13 2.91502 0.00000 0.00000 -0.00001 -0.00001 2.91502 R14 5.21325 0.00000 0.00000 -0.00028 -0.00028 5.21297 R15 2.10003 0.00000 0.00000 0.00000 0.00000 2.10003 R16 2.08947 0.00000 0.00000 -0.00001 -0.00001 2.08945 R17 5.21295 -0.00001 0.00000 0.00002 0.00002 5.21297 R18 2.64442 -0.00001 0.00000 -0.00002 -0.00002 2.64440 R19 2.02813 0.00000 0.00000 -0.00001 -0.00001 2.02812 R20 2.66730 0.00000 0.00000 -0.00004 -0.00004 2.66726 R21 2.07332 0.00000 0.00000 0.00000 0.00000 2.07332 R22 2.07465 0.00000 0.00000 0.00000 0.00000 2.07465 R23 2.74588 0.00001 0.00000 0.00001 0.00001 2.74589 R24 2.74588 0.00000 0.00000 0.00001 0.00001 2.74589 R25 2.02811 0.00000 0.00000 0.00001 0.00001 2.02812 R26 2.66720 0.00001 0.00000 0.00006 0.00006 2.66726 A1 2.06025 0.00000 0.00000 0.00000 0.00000 2.06025 A2 2.10992 0.00000 0.00000 -0.00001 -0.00001 2.10991 A3 2.09696 0.00000 0.00000 0.00001 0.00001 2.09696 A4 2.09660 0.00000 0.00000 -0.00004 -0.00004 2.09655 A5 2.09449 0.00000 0.00000 0.00000 0.00000 2.09450 A6 1.70217 0.00000 0.00000 0.00010 0.00010 1.70227 A7 2.01603 0.00000 0.00000 0.00000 0.00000 2.01603 A8 1.71227 0.00000 0.00000 0.00000 0.00000 1.71228 A9 1.66230 0.00000 0.00000 -0.00001 -0.00001 1.66230 A10 2.09653 0.00000 0.00000 0.00002 0.00002 2.09655 A11 2.09447 0.00000 0.00000 0.00002 0.00002 2.09450 A12 2.01602 0.00000 0.00000 0.00001 0.00001 2.01603 A13 2.06026 0.00000 0.00000 -0.00001 -0.00001 2.06025 A14 2.09696 0.00000 0.00000 0.00000 0.00000 2.09696 A15 2.10990 0.00000 0.00000 0.00001 0.00001 2.10991 A16 1.87879 0.00000 0.00000 -0.00005 -0.00005 1.87874 A17 1.93891 0.00000 0.00000 0.00004 0.00004 1.93894 A18 1.96891 0.00000 0.00000 -0.00002 -0.00002 1.96889 A19 1.83850 0.00000 0.00000 0.00005 0.00005 1.83855 A20 1.90608 0.00000 0.00000 -0.00003 -0.00003 1.90605 A21 1.92712 0.00000 0.00000 0.00001 0.00001 1.92713 A22 1.34387 0.00000 0.00000 -0.00001 -0.00001 1.34386 A23 1.96889 0.00000 0.00000 0.00000 0.00000 1.96889 A24 1.87876 0.00000 0.00000 -0.00002 -0.00002 1.87874 A25 1.93895 0.00000 0.00000 0.00000 0.00000 1.93894 A26 1.90604 0.00000 0.00000 0.00001 0.00001 1.90605 A27 1.92714 0.00000 0.00000 -0.00001 -0.00001 1.92713 A28 1.83853 0.00000 0.00000 0.00002 0.00002 1.83855 A29 1.34384 0.00000 0.00000 0.00002 0.00002 1.34386 A30 1.73734 0.00000 0.00000 0.00001 0.00001 1.73734 A31 0.97226 0.00000 0.00000 -0.00005 -0.00005 0.97220 A32 2.54826 0.00000 0.00000 -0.00013 -0.00013 2.54813 A33 2.29948 0.00000 0.00000 0.00005 0.00005 2.29954 A34 1.90619 0.00000 0.00000 0.00001 0.00001 1.90620 A35 1.94725 0.00000 0.00000 0.00008 0.00008 1.94733 A36 2.03079 0.00000 0.00000 0.00000 0.00000 2.03079 A37 1.88613 0.00000 0.00000 -0.00001 -0.00001 1.88611 A38 1.88608 0.00000 0.00000 0.00003 0.00003 1.88611 A39 1.89740 0.00000 0.00000 0.00002 0.00002 1.89741 A40 1.89742 0.00000 0.00000 0.00000 0.00000 1.89741 A41 1.85877 -0.00001 0.00000 -0.00004 -0.00004 1.85873 A42 0.88393 0.00000 0.00000 0.00007 0.00007 0.88400 A43 1.88250 0.00000 0.00000 0.00005 0.00005 1.88255 A44 1.53300 0.00000 0.00000 0.00015 0.00015 1.53314 A45 1.77895 0.00000 0.00000 -0.00008 -0.00008 1.77887 A46 1.73734 0.00000 0.00000 0.00000 0.00000 1.73734 A47 0.97210 0.00000 0.00000 0.00011 0.00011 0.97220 A48 2.54812 0.00000 0.00000 0.00001 0.00001 2.54813 A49 2.29957 0.00000 0.00000 -0.00003 -0.00003 2.29954 A50 1.90622 0.00000 0.00000 -0.00002 -0.00002 1.90620 A51 1.94735 0.00000 0.00000 -0.00002 -0.00002 1.94733 A52 1.86978 0.00000 0.00000 0.00000 0.00000 1.86977 A53 1.86975 0.00001 0.00000 0.00003 0.00003 1.86977 D1 2.95057 0.00000 0.00000 0.00005 0.00005 2.95063 D2 -0.61832 0.00000 0.00000 -0.00005 -0.00005 -0.61837 D3 1.13626 0.00000 0.00000 0.00000 0.00000 1.13626 D4 0.00037 0.00000 0.00000 0.00006 0.00006 0.00043 D5 2.71466 0.00000 0.00000 -0.00005 -0.00005 2.71462 D6 -1.81395 0.00000 0.00000 0.00001 0.00001 -1.81394 D7 -0.00007 0.00000 0.00000 0.00007 0.00007 0.00000 D8 -2.95174 0.00000 0.00000 0.00007 0.00007 -2.95167 D9 2.95161 0.00000 0.00000 0.00006 0.00006 2.95167 D10 -0.00006 0.00000 0.00000 0.00006 0.00006 0.00000 D11 -1.51566 0.00000 0.00000 0.00008 0.00008 -1.51558 D12 2.76306 0.00000 0.00000 0.00003 0.00003 2.76308 D13 0.58843 0.00000 0.00000 -0.00001 -0.00001 0.58842 D14 1.21752 0.00000 0.00000 -0.00003 -0.00003 1.21749 D15 -0.78695 0.00000 0.00000 -0.00009 -0.00009 -0.78703 D16 -2.96158 0.00000 0.00000 -0.00012 -0.00012 -2.96169 D17 2.99037 0.00000 0.00000 -0.00003 -0.00003 2.99033 D18 0.98590 0.00000 0.00000 -0.00009 -0.00009 0.98582 D19 -1.18873 0.00000 0.00000 -0.00012 -0.00012 -1.18885 D20 -2.53114 0.00000 0.00000 0.00002 0.00002 -2.53112 D21 -0.99934 0.00000 0.00000 0.00001 0.00001 -0.99933 D22 2.95434 0.00000 0.00000 -0.00003 -0.00003 2.95431 D23 1.00657 0.00000 0.00000 -0.00004 -0.00004 1.00654 D24 1.62242 0.00000 0.00000 0.00004 0.00004 1.62246 D25 -3.12897 0.00000 0.00000 0.00003 0.00003 -3.12894 D26 0.82471 0.00000 0.00000 -0.00001 -0.00001 0.82470 D27 -1.12306 0.00000 0.00000 -0.00002 -0.00002 -1.12307 D28 -0.41504 0.00000 0.00000 0.00004 0.00004 -0.41500 D29 1.11676 0.00000 0.00000 0.00003 0.00003 1.11678 D30 -1.21275 0.00000 0.00000 -0.00001 -0.00001 -1.21276 D31 3.12267 0.00000 0.00000 -0.00002 -0.00002 3.12265 D32 -2.95072 0.00000 0.00000 0.00009 0.00009 -2.95063 D33 -0.00052 0.00000 0.00000 0.00009 0.00009 -0.00043 D34 0.61841 0.00000 0.00000 -0.00004 -0.00004 0.61837 D35 -2.71458 0.00000 0.00000 -0.00003 -0.00003 -2.71462 D36 -0.58840 0.00000 0.00000 -0.00002 -0.00002 -0.58842 D37 1.51560 0.00000 0.00000 -0.00002 -0.00002 1.51558 D38 -2.76308 0.00000 0.00000 -0.00001 -0.00001 -2.76308 D39 2.96184 0.00000 0.00000 -0.00015 -0.00015 2.96169 D40 -1.21734 0.00000 0.00000 -0.00014 -0.00014 -1.21749 D41 0.78716 0.00000 0.00000 -0.00013 -0.00013 0.78703 D42 -0.72308 0.00000 0.00000 0.00007 0.00007 -0.72300 D43 -2.75248 0.00000 0.00000 0.00009 0.00009 -2.75240 D44 1.47497 0.00000 0.00000 0.00009 0.00009 1.47506 D45 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D46 -2.08835 0.00000 0.00000 0.00005 0.00005 -2.08831 D47 2.18109 0.00000 0.00000 0.00002 0.00002 2.18111 D48 2.08838 0.00000 0.00000 -0.00007 -0.00007 2.08831 D49 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D50 -2.01369 0.00000 0.00000 -0.00008 -0.00008 -2.01377 D51 -2.18109 0.00000 0.00000 -0.00002 -0.00002 -2.18111 D52 2.01377 0.00000 0.00000 0.00000 0.00000 2.01377 D53 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D54 0.59780 0.00000 0.00000 -0.00005 -0.00005 0.59775 D55 -1.24050 0.00000 0.00000 -0.00011 -0.00011 -1.24060 D56 2.69256 0.00000 0.00000 -0.00002 -0.00002 2.69255 D57 1.33882 0.00000 0.00000 -0.00013 -0.00013 1.33868 D58 0.72291 0.00000 0.00000 0.00009 0.00009 0.72300 D59 -1.47516 0.00000 0.00000 0.00010 0.00010 -1.47506 D60 2.75232 0.00000 0.00000 0.00008 0.00008 2.75240 D61 1.24071 0.00000 0.00000 -0.00011 -0.00011 1.24060 D62 -2.69253 0.00000 0.00000 -0.00002 -0.00002 -2.69255 D63 -1.33886 0.00000 0.00000 0.00018 0.00018 -1.33868 D64 -0.90036 0.00000 0.00000 0.00003 0.00003 -0.90033 D65 -0.00010 0.00000 0.00000 0.00010 0.00010 0.00000 D66 0.90704 0.00000 0.00000 0.00027 0.00027 0.90732 D67 -2.82046 0.00000 0.00000 0.00011 0.00011 -2.82036 D68 -1.80778 0.00000 0.00000 0.00013 0.00013 -1.80765 D69 -0.90751 0.00000 0.00000 0.00020 0.00020 -0.90732 D70 -0.00037 0.00000 0.00000 0.00037 0.00037 0.00000 D71 2.55531 0.00000 0.00000 0.00021 0.00021 2.55551 D72 1.92020 0.00000 0.00000 -0.00018 -0.00018 1.92002 D73 2.82046 0.00000 0.00000 -0.00011 -0.00011 2.82036 D74 -2.55557 0.00000 0.00000 0.00006 0.00006 -2.55551 D75 0.00010 0.00000 0.00000 -0.00010 -0.00010 0.00000 D76 2.45487 0.00000 0.00000 -0.00030 -0.00030 2.45457 D77 -0.09651 0.00000 0.00000 0.00000 0.00000 -0.09651 D78 -2.77814 0.00000 0.00000 -0.00023 -0.00023 -2.77837 D79 -2.17535 0.00000 0.00000 -0.00016 -0.00016 -2.17551 D80 1.88912 0.00000 0.00000 -0.00016 -0.00016 1.88896 D81 -0.15251 0.00000 0.00000 -0.00015 -0.00015 -0.15266 D82 2.17544 0.00000 0.00000 0.00007 0.00007 2.17551 D83 -1.88905 0.00000 0.00000 0.00009 0.00009 -1.88896 D84 0.15257 0.00000 0.00000 0.00009 0.00009 0.15266 D85 -1.89205 0.00000 0.00000 0.00015 0.00015 -1.89190 D86 -2.45476 0.00000 0.00000 0.00018 0.00018 -2.45457 D87 0.09635 0.00000 0.00000 0.00016 0.00016 0.09651 D88 2.77835 0.00000 0.00000 0.00003 0.00003 2.77837 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000689 0.001800 YES RMS Displacement 0.000108 0.001200 YES Predicted change in Energy=-6.448152D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3883 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4079 -DE/DX = 0.0 ! ! R3 R(1,5) 1.086 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0892 -DE/DX = 0.0 ! ! R5 R(2,9) 1.5101 -DE/DX = 0.0 ! ! R6 R(2,17) 2.1422 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3884 -DE/DX = 0.0 ! ! R8 R(3,7) 1.0892 -DE/DX = 0.0 ! ! R9 R(3,12) 1.5101 -DE/DX = 0.0 ! ! R10 R(4,8) 1.086 -DE/DX = 0.0 ! ! R11 R(9,10) 1.1113 -DE/DX = 0.0 ! ! R12 R(9,11) 1.1057 -DE/DX = 0.0 ! ! R13 R(9,12) 1.5426 -DE/DX = 0.0 ! ! R14 R(11,17) 2.7587 -DE/DX = 0.0 ! ! R15 R(12,13) 1.1113 -DE/DX = 0.0 ! ! R16 R(12,14) 1.1057 -DE/DX = 0.0 ! ! R17 R(14,15) 2.7586 -DE/DX = 0.0 ! ! R18 R(15,17) 1.3994 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0732 -DE/DX = 0.0 ! ! R20 R(15,23) 1.4115 -DE/DX = 0.0 ! ! R21 R(16,19) 1.0972 -DE/DX = 0.0 ! ! R22 R(16,20) 1.0979 -DE/DX = 0.0 ! ! R23 R(16,22) 1.4531 -DE/DX = 0.0 ! ! R24 R(16,23) 1.4531 -DE/DX = 0.0 ! ! R25 R(17,21) 1.0732 -DE/DX = 0.0 ! ! R26 R(17,22) 1.4114 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.0434 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.8893 -DE/DX = 0.0 ! ! A3 A(4,1,5) 120.1467 -DE/DX = 0.0 ! ! A4 A(1,2,6) 120.1261 -DE/DX = 0.0 ! ! A5 A(1,2,9) 120.0056 -DE/DX = 0.0 ! ! A6 A(1,2,17) 97.5271 -DE/DX = 0.0 ! ! A7 A(6,2,9) 115.5098 -DE/DX = 0.0 ! ! A8 A(6,2,17) 98.1061 -DE/DX = 0.0 ! ! A9 A(9,2,17) 95.2429 -DE/DX = 0.0 ! ! A10 A(4,3,7) 120.1226 -DE/DX = 0.0 ! ! A11 A(4,3,12) 120.0045 -DE/DX = 0.0 ! ! A12 A(7,3,12) 115.5094 -DE/DX = 0.0 ! ! A13 A(1,4,3) 118.0442 -DE/DX = 0.0 ! ! A14 A(1,4,8) 120.1468 -DE/DX = 0.0 ! ! A15 A(3,4,8) 120.8883 -DE/DX = 0.0 ! ! A16 A(2,9,10) 107.6468 -DE/DX = 0.0 ! ! A17 A(2,9,11) 111.0911 -DE/DX = 0.0 ! ! A18 A(2,9,12) 112.8101 -DE/DX = 0.0 ! ! A19 A(10,9,11) 105.3382 -DE/DX = 0.0 ! ! A20 A(10,9,12) 109.2105 -DE/DX = 0.0 ! ! A21 A(11,9,12) 110.4157 -DE/DX = 0.0 ! ! A22 A(9,11,17) 76.998 -DE/DX = 0.0 ! ! A23 A(3,12,9) 112.8091 -DE/DX = 0.0 ! ! A24 A(3,12,13) 107.6449 -DE/DX = 0.0 ! ! A25 A(3,12,14) 111.0934 -DE/DX = 0.0 ! ! A26 A(9,12,13) 109.208 -DE/DX = 0.0 ! ! A27 A(9,12,14) 110.417 -DE/DX = 0.0 ! ! A28 A(13,12,14) 105.34 -DE/DX = 0.0 ! ! A29 A(12,14,15) 76.9962 -DE/DX = 0.0 ! ! A30 A(14,15,17) 99.5421 -DE/DX = 0.0 ! ! A31 A(14,15,18) 55.7062 -DE/DX = 0.0 ! ! A32 A(14,15,23) 146.0045 -DE/DX = 0.0 ! ! A33 A(17,15,18) 131.7507 -DE/DX = 0.0 ! ! A34 A(17,15,23) 109.2165 -DE/DX = 0.0 ! ! A35 A(18,15,23) 111.5691 -DE/DX = 0.0 ! ! A36 A(19,16,20) 116.3555 -DE/DX = 0.0 ! ! A37 A(19,16,22) 108.0671 -DE/DX = 0.0 ! ! A38 A(19,16,23) 108.0647 -DE/DX = 0.0 ! ! A39 A(20,16,22) 108.7128 -DE/DX = 0.0 ! ! A40 A(20,16,23) 108.7139 -DE/DX = 0.0 ! ! A41 A(22,16,23) 106.4995 -DE/DX = 0.0 ! ! A42 A(2,17,11) 50.6454 -DE/DX = 0.0 ! ! A43 A(2,17,15) 107.8591 -DE/DX = 0.0 ! ! A44 A(2,17,21) 87.8342 -DE/DX = 0.0 ! ! A45 A(2,17,22) 101.9261 -DE/DX = 0.0 ! ! A46 A(11,17,15) 99.5423 -DE/DX = 0.0 ! ! A47 A(11,17,21) 55.697 -DE/DX = 0.0 ! ! A48 A(11,17,22) 145.9966 -DE/DX = 0.0 ! ! A49 A(15,17,21) 131.7556 -DE/DX = 0.0 ! ! A50 A(15,17,22) 109.2183 -DE/DX = 0.0 ! ! A51 A(21,17,22) 111.5748 -DE/DX = 0.0 ! ! A52 A(16,22,17) 107.1304 -DE/DX = 0.0 ! ! A53 A(15,23,16) 107.1287 -DE/DX = 0.0 ! ! D1 D(4,1,2,6) 169.0554 -DE/DX = 0.0 ! ! D2 D(4,1,2,9) -35.4269 -DE/DX = 0.0 ! ! D3 D(4,1,2,17) 65.1027 -DE/DX = 0.0 ! ! D4 D(5,1,2,6) 0.021 -DE/DX = 0.0 ! ! D5 D(5,1,2,9) 155.5387 -DE/DX = 0.0 ! ! D6 D(5,1,2,17) -103.9317 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) -0.0041 -DE/DX = 0.0 ! ! D8 D(2,1,4,8) -169.1222 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) 169.1149 -DE/DX = 0.0 ! ! D10 D(5,1,4,8) -0.0033 -DE/DX = 0.0 ! ! D11 D(1,2,9,10) -86.8411 -DE/DX = 0.0 ! ! D12 D(1,2,9,11) 158.3116 -DE/DX = 0.0 ! ! D13 D(1,2,9,12) 33.7144 -DE/DX = 0.0 ! ! D14 D(6,2,9,10) 69.7587 -DE/DX = 0.0 ! ! D15 D(6,2,9,11) -45.0887 -DE/DX = 0.0 ! ! D16 D(6,2,9,12) -169.6859 -DE/DX = 0.0 ! ! D17 D(17,2,9,10) 171.3355 -DE/DX = 0.0 ! ! D18 D(17,2,9,11) 56.4882 -DE/DX = 0.0 ! ! D19 D(17,2,9,12) -68.109 -DE/DX = 0.0 ! ! D20 D(1,2,17,11) -145.0236 -DE/DX = 0.0 ! ! D21 D(1,2,17,15) -57.2579 -DE/DX = 0.0 ! ! D22 D(1,2,17,21) 169.2713 -DE/DX = 0.0 ! ! D23 D(1,2,17,22) 57.6723 -DE/DX = 0.0 ! ! D24 D(6,2,17,11) 92.9577 -DE/DX = 0.0 ! ! D25 D(6,2,17,15) -179.2767 -DE/DX = 0.0 ! ! D26 D(6,2,17,21) 47.2526 -DE/DX = 0.0 ! ! D27 D(6,2,17,22) -64.3465 -DE/DX = 0.0 ! ! D28 D(9,2,17,11) -23.7801 -DE/DX = 0.0 ! ! D29 D(9,2,17,15) 63.9855 -DE/DX = 0.0 ! ! D30 D(9,2,17,21) -69.4853 -DE/DX = 0.0 ! ! D31 D(9,2,17,22) 178.9157 -DE/DX = 0.0 ! ! D32 D(7,3,4,1) -169.0636 -DE/DX = 0.0 ! ! D33 D(7,3,4,8) -0.0299 -DE/DX = 0.0 ! ! D34 D(12,3,4,1) 35.432 -DE/DX = 0.0 ! ! D35 D(12,3,4,8) -155.5342 -DE/DX = 0.0 ! ! D36 D(4,3,12,9) -33.7128 -DE/DX = 0.0 ! ! D37 D(4,3,12,13) 86.8376 -DE/DX = 0.0 ! ! D38 D(4,3,12,14) -158.3128 -DE/DX = 0.0 ! ! D39 D(7,3,12,9) 169.7009 -DE/DX = 0.0 ! ! D40 D(7,3,12,13) -69.7486 -DE/DX = 0.0 ! ! D41 D(7,3,12,14) 45.101 -DE/DX = 0.0 ! ! D42 D(2,9,11,17) -41.4292 -DE/DX = 0.0 ! ! D43 D(10,9,11,17) -157.7057 -DE/DX = 0.0 ! ! D44 D(12,9,11,17) 84.5095 -DE/DX = 0.0 ! ! D45 D(2,9,12,3) -0.0017 -DE/DX = 0.0 ! ! D46 D(2,9,12,13) -119.6537 -DE/DX = 0.0 ! ! D47 D(2,9,12,14) 124.9673 -DE/DX = 0.0 ! ! D48 D(10,9,12,3) 119.6551 -DE/DX = 0.0 ! ! D49 D(10,9,12,13) 0.003 -DE/DX = 0.0 ! ! D50 D(10,9,12,14) -115.3759 -DE/DX = 0.0 ! ! D51 D(11,9,12,3) -124.9674 -DE/DX = 0.0 ! ! D52 D(11,9,12,13) 115.3806 -DE/DX = 0.0 ! ! D53 D(11,9,12,14) 0.0016 -DE/DX = 0.0 ! ! D54 D(9,11,17,2) 34.2515 -DE/DX = 0.0 ! ! D55 D(9,11,17,15) -71.0753 -DE/DX = 0.0 ! ! D56 D(9,11,17,21) 154.2726 -DE/DX = 0.0 ! ! D57 D(9,11,17,22) 76.7087 -DE/DX = 0.0 ! ! D58 D(3,12,14,15) 41.4197 -DE/DX = 0.0 ! ! D59 D(9,12,14,15) -84.5204 -DE/DX = 0.0 ! ! D60 D(13,12,14,15) 157.6961 -DE/DX = 0.0 ! ! D61 D(12,14,15,17) 71.0875 -DE/DX = 0.0 ! ! D62 D(12,14,15,18) -154.2705 -DE/DX = 0.0 ! ! D63 D(12,14,15,23) -76.7111 -DE/DX = 0.0 ! ! D64 D(14,15,17,2) -51.5871 -DE/DX = 0.0 ! ! D65 D(14,15,17,11) -0.0059 -DE/DX = 0.0 ! ! D66 D(14,15,17,21) 51.9698 -DE/DX = 0.0 ! ! D67 D(14,15,17,22) -161.6007 -DE/DX = 0.0 ! ! D68 D(18,15,17,2) -103.5779 -DE/DX = 0.0 ! ! D69 D(18,15,17,11) -51.9968 -DE/DX = 0.0 ! ! D70 D(18,15,17,21) -0.0211 -DE/DX = 0.0 ! ! D71 D(18,15,17,22) 146.4084 -DE/DX = 0.0 ! ! D72 D(23,15,17,2) 110.0196 -DE/DX = 0.0 ! ! D73 D(23,15,17,11) 161.6007 -DE/DX = 0.0 ! ! D74 D(23,15,17,21) -146.4236 -DE/DX = 0.0 ! ! D75 D(23,15,17,22) 0.0059 -DE/DX = 0.0 ! ! D76 D(14,15,23,16) 140.6539 -DE/DX = 0.0 ! ! D77 D(17,15,23,16) -5.5296 -DE/DX = 0.0 ! ! D78 D(18,15,23,16) -159.1757 -DE/DX = 0.0 ! ! D79 D(19,16,22,17) -124.6385 -DE/DX = 0.0 ! ! D80 D(20,16,22,17) 108.2387 -DE/DX = 0.0 ! ! D81 D(23,16,22,17) -8.7381 -DE/DX = 0.0 ! ! D82 D(19,16,23,15) 124.6434 -DE/DX = 0.0 ! ! D83 D(20,16,23,15) -108.2347 -DE/DX = 0.0 ! ! D84 D(22,16,23,15) 8.7415 -DE/DX = 0.0 ! ! D85 D(2,17,22,16) -108.4064 -DE/DX = 0.0 ! ! D86 D(11,17,22,16) -140.6473 -DE/DX = 0.0 ! ! D87 D(15,17,22,16) 5.5203 -DE/DX = 0.0 ! ! D88 D(21,17,22,16) 159.1876 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-264|Freq|RPM6|ZDO|C9H12O2|YW14115|12-Dec-20 17|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||T itle Card Required||0,1|C,-3.6166208557,-1.3448148499,-1.6411069099|C, -2.2283640437,-1.3358926261,-1.6532345955|C,-3.5177145656,1.0437666849 ,-1.4600045133|C,-4.285652392,-0.1100408848,-1.5408874632|H,-4.1672406 082,-2.2741585661,-1.5290107952|H,-1.6747537955,-2.2682268826,-1.54996 30857|H,-3.9843124746,1.9941282499,-1.2040466274|H,-5.3546232553,-0.08 27237779,-1.3511978265|C,-1.4863272232,-0.2109796702,-2.3346575681|H,- 1.3760168144,-0.481064194,-3.4069639043|H,-0.4543466377,-0.1230783725, -1.9475280218|C,-2.2193058159,1.1418608366,-2.2247895493|H,-2.45652181 86,1.5130788467,-3.2450291763|H,-1.5538842417,1.9063088024,-1.78274782 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IT CAN BE A WONDERFUL METHOD FOR CREATING THE ILLUSION OF PROGRESS WHILE PRODUCING CONFUSION, INEFFICIENCY, AND DEMORALIZATION. -- PETRONIUS ARBITER, 210 B.C. Job cpu time: 0 days 0 hours 0 minutes 49.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 12 23:43:34 2017.