Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 14636. 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 31-Oct-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\2\at3815minexopdtex2.ch k Default route: MaxDisk=10GB -------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/14=-1,18=20,19=15,26=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=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=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; 1/14=-1,18=20,19=15,26=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 -2.8458 -0.19369 -0.16986 C -1.32214 -0.25774 -0.10873 C -2.09859 2.17646 0.06068 C -3.30763 1.25399 -0.06833 H -3.20025 -0.64725 -1.1304 H -3.89807 1.5372 -0.97672 C -0.74234 0.55342 -1.26426 H -1.07318 0.10723 -2.2366 C -1.20476 2.00099 -1.16393 H -1.77195 2.2915 -2.08475 H -2.4385 3.24212 0.13487 H -0.98224 -1.3234 -0.18289 C -1.31144 1.79471 1.31129 H -0.42931 2.47598 1.41958 H -1.95686 1.93417 2.21571 C -0.85021 0.34676 1.21082 H 0.2667 0.2907 1.26885 H -1.26148 -0.25121 2.06364 O 0.68106 0.5785 -1.0616 O -0.05681 2.8341 -1.01517 C 0.03961 1.99163 -2.15225 H 0.45107 2.23684 -1.47798 H 0.45176 2.59664 -3.18784 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5262 estimate D2E/DX2 ! ! R2 R(1,4) 1.5229 estimate D2E/DX2 ! ! R3 R(1,5) 1.1198 estimate D2E/DX2 ! ! R4 R(2,7) 1.5262 estimate D2E/DX2 ! ! R5 R(2,12) 1.121 estimate D2E/DX2 ! ! R6 R(2,16) 1.5262 estimate D2E/DX2 ! ! R7 R(3,4) 1.5262 estimate D2E/DX2 ! ! R8 R(3,9) 1.5262 estimate D2E/DX2 ! ! R9 R(3,11) 1.121 estimate D2E/DX2 ! ! R10 R(3,13) 1.5262 estimate D2E/DX2 ! ! R11 R(4,6) 1.1198 estimate D2E/DX2 ! ! R12 R(7,8) 1.1198 estimate D2E/DX2 ! ! R13 R(7,9) 1.5229 estimate D2E/DX2 ! ! R14 R(7,19) 1.438 estimate D2E/DX2 ! ! R15 R(9,10) 1.1198 estimate D2E/DX2 ! ! R16 R(9,20) 1.4262 estimate D2E/DX2 ! ! R17 R(13,14) 1.1198 estimate D2E/DX2 ! ! R18 R(13,15) 1.1198 estimate D2E/DX2 ! ! R19 R(13,16) 1.5229 estimate D2E/DX2 ! ! R20 R(16,17) 1.1198 estimate D2E/DX2 ! ! R21 R(16,18) 1.1198 estimate D2E/DX2 ! ! R22 R(19,21) 1.8968 estimate D2E/DX2 ! ! R23 R(20,21) 1.4184 estimate D2E/DX2 ! ! R24 R(21,22) 0.8271 estimate D2E/DX2 ! ! R25 R(21,23) 1.2682 estimate D2E/DX2 ! ! A1 A(2,1,4) 109.8743 estimate D2E/DX2 ! ! A2 A(2,1,5) 109.4722 estimate D2E/DX2 ! ! A3 A(4,1,5) 110.2558 estimate D2E/DX2 ! ! A4 A(1,2,7) 109.0637 estimate D2E/DX2 ! ! A5 A(1,2,12) 109.8732 estimate D2E/DX2 ! ! A6 A(1,2,16) 109.0686 estimate D2E/DX2 ! ! A7 A(7,2,12) 109.8745 estimate D2E/DX2 ! ! A8 A(7,2,16) 109.0639 estimate D2E/DX2 ! ! A9 A(12,2,16) 109.8744 estimate D2E/DX2 ! ! A10 A(4,3,9) 109.0642 estimate D2E/DX2 ! ! A11 A(4,3,11) 109.8742 estimate D2E/DX2 ! ! A12 A(4,3,13) 109.0651 estimate D2E/DX2 ! ! A13 A(9,3,11) 109.8752 estimate D2E/DX2 ! ! A14 A(9,3,13) 109.0672 estimate D2E/DX2 ! ! A15 A(11,3,13) 109.8724 estimate D2E/DX2 ! ! A16 A(1,4,3) 109.8736 estimate D2E/DX2 ! ! A17 A(1,4,6) 110.2561 estimate D2E/DX2 ! ! A18 A(3,4,6) 109.4746 estimate D2E/DX2 ! ! A19 A(2,7,8) 109.4757 estimate D2E/DX2 ! ! A20 A(2,7,9) 109.8738 estimate D2E/DX2 ! ! A21 A(2,7,19) 106.1767 estimate D2E/DX2 ! ! A22 A(8,7,9) 110.2569 estimate D2E/DX2 ! ! A23 A(8,7,19) 114.9461 estimate D2E/DX2 ! ! A24 A(9,7,19) 105.9436 estimate D2E/DX2 ! ! A25 A(3,9,7) 109.8742 estimate D2E/DX2 ! ! A26 A(3,9,10) 109.4711 estimate D2E/DX2 ! ! A27 A(3,9,20) 108.6957 estimate D2E/DX2 ! ! A28 A(7,9,10) 110.2551 estimate D2E/DX2 ! ! A29 A(7,9,20) 108.5247 estimate D2E/DX2 ! ! A30 A(10,9,20) 109.9939 estimate D2E/DX2 ! ! A31 A(3,13,14) 109.4719 estimate D2E/DX2 ! ! A32 A(3,13,15) 109.4747 estimate D2E/DX2 ! ! A33 A(3,13,16) 109.8738 estimate D2E/DX2 ! ! A34 A(14,13,15) 107.4666 estimate D2E/DX2 ! ! A35 A(14,13,16) 110.2564 estimate D2E/DX2 ! ! A36 A(15,13,16) 110.2576 estimate D2E/DX2 ! ! A37 A(2,16,13) 109.8743 estimate D2E/DX2 ! ! A38 A(2,16,17) 109.4741 estimate D2E/DX2 ! ! A39 A(2,16,18) 109.4742 estimate D2E/DX2 ! ! A40 A(13,16,17) 110.2578 estimate D2E/DX2 ! ! A41 A(13,16,18) 110.2562 estimate D2E/DX2 ! ! A42 A(17,16,18) 107.4643 estimate D2E/DX2 ! ! A43 A(7,19,21) 66.2477 estimate D2E/DX2 ! ! A44 A(9,20,21) 67.9231 estimate D2E/DX2 ! ! A45 A(19,21,20) 90.26 estimate D2E/DX2 ! ! A46 A(19,21,22) 65.4107 estimate D2E/DX2 ! ! A47 A(19,21,23) 135.646 estimate D2E/DX2 ! ! A48 A(20,21,22) 37.2695 estimate D2E/DX2 ! ! A49 A(20,21,23) 113.1631 estimate D2E/DX2 ! ! A50 A(22,21,23) 111.2598 estimate D2E/DX2 ! ! D1 D(4,1,2,7) -59.542 estimate D2E/DX2 ! ! D2 D(4,1,2,12) 179.9686 estimate D2E/DX2 ! ! D3 D(4,1,2,16) 59.4764 estimate D2E/DX2 ! ! D4 D(5,1,2,7) 61.6752 estimate D2E/DX2 ! ! D5 D(5,1,2,12) -58.8141 estimate D2E/DX2 ! ! D6 D(5,1,2,16) -179.3064 estimate D2E/DX2 ! ! D7 D(2,1,4,3) 0.0524 estimate D2E/DX2 ! ! D8 D(2,1,4,6) 120.8008 estimate D2E/DX2 ! ! D9 D(5,1,4,3) -120.6933 estimate D2E/DX2 ! ! D10 D(5,1,4,6) 0.0551 estimate D2E/DX2 ! ! D11 D(1,2,7,8) -61.7407 estimate D2E/DX2 ! ! D12 D(1,2,7,9) 59.4798 estimate D2E/DX2 ! ! D13 D(1,2,7,19) 173.6211 estimate D2E/DX2 ! ! D14 D(12,2,7,8) 58.7478 estimate D2E/DX2 ! ! D15 D(12,2,7,9) 179.9683 estimate D2E/DX2 ! ! D16 D(12,2,7,19) -65.8904 estimate D2E/DX2 ! ! D17 D(16,2,7,8) 179.2379 estimate D2E/DX2 ! ! D18 D(16,2,7,9) -59.5415 estimate D2E/DX2 ! ! D19 D(16,2,7,19) 54.5998 estimate D2E/DX2 ! ! D20 D(1,2,16,13) -59.5342 estimate D2E/DX2 ! ! D21 D(1,2,16,17) 179.245 estimate D2E/DX2 ! ! D22 D(1,2,16,18) 61.6849 estimate D2E/DX2 ! ! D23 D(7,2,16,13) 59.4841 estimate D2E/DX2 ! ! D24 D(7,2,16,17) -61.7367 estimate D2E/DX2 ! ! D25 D(7,2,16,18) -179.2968 estimate D2E/DX2 ! ! D26 D(12,2,16,13) 179.9743 estimate D2E/DX2 ! ! D27 D(12,2,16,17) 58.7535 estimate D2E/DX2 ! ! D28 D(12,2,16,18) -58.8066 estimate D2E/DX2 ! ! D29 D(9,3,4,1) 59.4794 estimate D2E/DX2 ! ! D30 D(9,3,4,6) -61.7392 estimate D2E/DX2 ! ! D31 D(11,3,4,1) 179.9705 estimate D2E/DX2 ! ! D32 D(11,3,4,6) 58.7519 estimate D2E/DX2 ! ! D33 D(13,3,4,1) -59.5413 estimate D2E/DX2 ! ! D34 D(13,3,4,6) 179.24 estimate D2E/DX2 ! ! D35 D(4,3,9,7) -59.5417 estimate D2E/DX2 ! ! D36 D(4,3,9,10) 61.6739 estimate D2E/DX2 ! ! D37 D(4,3,9,20) -178.1604 estimate D2E/DX2 ! ! D38 D(11,3,9,7) 179.9679 estimate D2E/DX2 ! ! D39 D(11,3,9,10) -58.8166 estimate D2E/DX2 ! ! D40 D(11,3,9,20) 61.3491 estimate D2E/DX2 ! ! D41 D(13,3,9,7) 59.4778 estimate D2E/DX2 ! ! D42 D(13,3,9,10) -179.3067 estimate D2E/DX2 ! ! D43 D(13,3,9,20) -59.141 estimate D2E/DX2 ! ! D44 D(4,3,13,14) -179.299 estimate D2E/DX2 ! ! D45 D(4,3,13,15) -61.737 estimate D2E/DX2 ! ! D46 D(4,3,13,16) 59.4837 estimate D2E/DX2 ! ! D47 D(9,3,13,14) 61.6822 estimate D2E/DX2 ! ! D48 D(9,3,13,15) 179.2441 estimate D2E/DX2 ! ! D49 D(9,3,13,16) -59.5352 estimate D2E/DX2 ! ! D50 D(11,3,13,14) -58.8097 estimate D2E/DX2 ! ! D51 D(11,3,13,15) 58.7523 estimate D2E/DX2 ! ! D52 D(11,3,13,16) 179.973 estimate D2E/DX2 ! ! D53 D(2,7,9,3) 0.0517 estimate D2E/DX2 ! ! D54 D(2,7,9,10) -120.692 estimate D2E/DX2 ! ! D55 D(2,7,9,20) 118.7758 estimate D2E/DX2 ! ! D56 D(8,7,9,3) 120.8021 estimate D2E/DX2 ! ! D57 D(8,7,9,10) 0.0584 estimate D2E/DX2 ! ! D58 D(8,7,9,20) -120.4738 estimate D2E/DX2 ! ! D59 D(19,7,9,3) -114.2388 estimate D2E/DX2 ! ! D60 D(19,7,9,10) 125.0174 estimate D2E/DX2 ! ! D61 D(19,7,9,20) 4.4853 estimate D2E/DX2 ! ! D62 D(2,7,19,21) -157.9978 estimate D2E/DX2 ! ! D63 D(8,7,19,21) 80.8168 estimate D2E/DX2 ! ! D64 D(9,7,19,21) -41.1901 estimate D2E/DX2 ! ! D65 D(3,9,20,21) 173.2948 estimate D2E/DX2 ! ! D66 D(7,9,20,21) 53.8297 estimate D2E/DX2 ! ! D67 D(10,9,20,21) -66.8643 estimate D2E/DX2 ! ! D68 D(3,13,16,2) 0.0447 estimate D2E/DX2 ! ! D69 D(3,13,16,17) 120.794 estimate D2E/DX2 ! ! D70 D(3,13,16,18) -120.7038 estimate D2E/DX2 ! ! D71 D(14,13,16,2) -120.7007 estimate D2E/DX2 ! ! D72 D(14,13,16,17) 0.0487 estimate D2E/DX2 ! ! D73 D(14,13,16,18) 118.5509 estimate D2E/DX2 ! ! D74 D(15,13,16,2) 120.7943 estimate D2E/DX2 ! ! D75 D(15,13,16,17) -118.4563 estimate D2E/DX2 ! ! D76 D(15,13,16,18) 0.0458 estimate D2E/DX2 ! ! D77 D(7,19,21,20) 93.6257 estimate D2E/DX2 ! ! D78 D(7,19,21,22) 122.3137 estimate D2E/DX2 ! ! D79 D(7,19,21,23) -141.8117 estimate D2E/DX2 ! ! D80 D(9,20,21,19) -83.7232 estimate D2E/DX2 ! ! D81 D(9,20,21,22) -129.846 estimate D2E/DX2 ! ! D82 D(9,20,21,23) 135.0458 estimate D2E/DX2 ! -------------------------------------------------------------------------------- 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.845800 -0.193691 -0.169858 2 6 0 -1.322137 -0.257736 -0.108729 3 6 0 -2.098589 2.176457 0.060676 4 6 0 -3.307633 1.253987 -0.068326 5 1 0 -3.200250 -0.647252 -1.130403 6 1 0 -3.898067 1.537196 -0.976716 7 6 0 -0.742343 0.553421 -1.264262 8 1 0 -1.073177 0.107228 -2.236605 9 6 0 -1.204760 2.000994 -1.163933 10 1 0 -1.771948 2.291498 -2.084749 11 1 0 -2.438502 3.242119 0.134872 12 1 0 -0.982237 -1.323397 -0.182891 13 6 0 -1.311442 1.794706 1.311291 14 1 0 -0.429312 2.475978 1.419584 15 1 0 -1.956862 1.934170 2.215708 16 6 0 -0.850211 0.346760 1.210823 17 1 0 0.266704 0.290700 1.268849 18 1 0 -1.261476 -0.251205 2.063640 19 8 0 0.681056 0.578502 -1.061600 20 8 0 -0.056807 2.834097 -1.015170 21 6 0 0.039612 1.991633 -2.152248 22 1 0 0.451068 2.236842 -1.477983 23 1 0 0.451759 2.596641 -3.187840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526233 0.000000 3 C 2.495811 2.560640 0.000000 4 C 1.522948 2.495824 1.526231 0.000000 5 H 1.119822 2.173212 3.256634 2.180425 0.000000 6 H 2.180425 3.257391 2.173237 1.119818 2.298344 7 C 2.486046 1.526235 2.495819 2.915779 2.738766 8 H 2.739377 2.173254 3.257404 3.318024 2.513436 9 C 2.915105 2.495815 1.526232 2.486051 3.316069 10 H 3.316041 3.256621 2.173195 2.738744 3.403980 11 H 3.473261 3.681658 1.121018 2.179300 4.160336 12 H 2.179283 1.121010 3.681650 3.473255 2.504901 13 C 2.915781 2.495815 1.526228 2.486061 3.936067 14 H 3.936098 3.256696 2.173207 3.462928 4.892351 15 H 3.317970 3.257351 2.173236 2.739351 4.405249 16 C 2.486110 1.526220 2.495813 2.915169 3.462959 17 H 3.462974 2.173228 3.257357 3.935968 4.319251 18 H 2.738960 2.173226 3.256712 3.316270 3.757341 19 O 3.718898 2.370663 3.396968 4.165635 4.070841 20 O 4.202444 3.461522 2.399752 3.736460 4.691941 21 C 4.126877 3.330164 3.082709 4.011346 4.301696 22 H 4.299770 3.352914 2.978568 4.132913 4.665933 23 H 5.269541 4.557971 4.151348 5.066272 5.300289 6 7 8 9 10 6 H 0.000000 7 C 3.317994 0.000000 8 H 3.407658 1.119817 0.000000 9 C 2.739354 1.522945 2.180433 0.000000 10 H 2.513383 2.180412 2.298343 1.119820 0.000000 11 H 2.504540 3.473274 4.161197 2.179314 2.504934 12 H 4.161155 2.179301 2.504535 3.473259 4.160309 13 C 3.462935 2.915156 3.935977 2.486094 3.462940 14 H 4.319239 3.316209 4.403777 2.738884 3.757267 15 H 3.757318 3.935952 4.893027 3.462961 4.319237 16 C 3.935975 2.486039 3.462925 2.915761 3.936039 17 H 4.893019 2.739316 3.757279 3.317942 4.405214 18 H 4.403834 3.462925 4.319263 3.936095 4.892346 19 O 4.679174 1.437973 2.163346 2.364372 3.162027 20 O 4.054468 2.394471 3.156062 1.426179 2.092874 21 C 4.134453 1.862372 2.190068 1.589124 1.837450 22 H 4.433480 2.074564 2.726552 1.701769 2.304984 23 H 4.993243 3.049719 3.070416 2.682359 2.500959 11 12 13 14 15 11 H 0.000000 12 H 4.802668 0.000000 13 C 2.179273 3.473258 0.000000 14 H 2.504856 4.160397 1.119826 0.000000 15 H 2.504514 4.161119 1.119817 1.805762 0.000000 16 C 3.473248 2.179287 1.522950 2.180437 2.180446 17 H 4.161120 2.504538 2.180454 2.298391 2.922633 18 H 4.160391 2.504890 2.180431 2.923154 2.298380 19 O 4.272944 2.675050 3.328635 3.315058 4.420090 20 O 2.676108 4.339800 2.840223 2.488984 3.854693 21 C 3.596621 3.988980 3.722932 3.634895 4.802942 22 H 3.458540 4.050546 3.328960 3.037787 4.419626 23 H 4.450918 5.143224 4.898383 4.692463 5.953038 16 17 18 19 20 16 C 0.000000 17 H 1.119825 0.000000 18 H 1.119820 1.805737 0.000000 19 O 2.749980 2.384432 3.772131 0.000000 20 O 3.430945 3.433697 4.522101 2.373669 0.000000 21 C 3.848069 3.827355 4.949431 1.896813 1.418446 22 H 3.534886 3.371431 4.654705 1.725213 0.910410 23 H 5.109338 5.021324 6.214777 2.940468 2.243996 21 22 23 21 C 0.000000 22 H 0.827077 0.000000 23 H 1.268208 1.747303 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 1.893742 0.434309 -1.105503 2 6 0 0.886222 1.207822 -0.259354 3 6 0 0.606555 -1.306600 0.136053 4 6 0 1.727928 -1.061117 -0.869751 5 1 0 1.736111 0.676042 -2.187500 6 1 0 1.486861 -1.580901 -1.831885 7 6 0 -0.525528 0.775642 -0.646103 8 1 0 -0.709638 1.022103 -1.722834 9 6 0 -0.691618 -0.719955 -0.411651 10 1 0 -0.959255 -1.235117 -1.369240 11 1 0 0.484134 -2.407381 0.309188 12 1 0 1.008672 2.308595 -0.432469 13 6 0 0.953383 -0.610299 1.449159 14 1 0 0.140628 -0.796791 2.196596 15 1 0 1.898057 -1.045345 1.864267 16 6 0 1.120362 0.885070 1.213859 17 1 0 0.393236 1.460010 1.842142 18 1 0 2.150340 1.211257 1.508385 19 8 0 -1.411347 1.422053 0.284082 20 8 0 -1.724222 -0.915553 0.552433 21 6 0 -2.156483 -0.116853 -0.537162 22 1 0 -2.132069 -0.145395 0.289062 23 1 0 -3.299907 -0.447207 -0.975110 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9296108 1.2393732 1.1369986 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 393.9826849436 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) = 0.635067262732 A.U. after 27 cycles NFock= 26 Conv=0.45D-08 -V/T= 1.0169 ********************************************************************** 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 -- -1.47184 -1.13705 -1.03259 -0.98315 -0.94792 Alpha occ. eigenvalues -- -0.90533 -0.87963 -0.79068 -0.76070 -0.73231 Alpha occ. eigenvalues -- -0.68756 -0.63830 -0.61716 -0.60943 -0.59266 Alpha occ. eigenvalues -- -0.55816 -0.52524 -0.51121 -0.49725 -0.48462 Alpha occ. eigenvalues -- -0.48311 -0.47756 -0.46166 -0.42795 -0.41529 Alpha occ. eigenvalues -- -0.40282 -0.39296 -0.36257 -0.34139 -0.32010 Alpha virt. eigenvalues -- -0.03970 -0.01701 0.01780 0.05909 0.10790 Alpha virt. eigenvalues -- 0.12048 0.12291 0.13039 0.13806 0.14913 Alpha virt. eigenvalues -- 0.15150 0.15666 0.16101 0.16858 0.17182 Alpha virt. eigenvalues -- 0.18185 0.19212 0.19781 0.20303 0.20651 Alpha virt. eigenvalues -- 0.20831 0.21351 0.22357 0.23072 0.23412 Alpha virt. eigenvalues -- 0.24513 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.118274 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.169020 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.108453 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.194087 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.861711 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861031 7 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 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 H 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 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 C 3.801887 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.883377 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.960352 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.859854 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.866024 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851666 13 C 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 H 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 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.262506 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.861481 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.858837 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.244597 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.844618 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.867446 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.549386 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.263586 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 4.159051 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.679721 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.873033 Mulliken charges: 1 1 C -0.118274 2 C -0.169020 3 C -0.108453 4 C -0.194087 5 H 0.138289 6 H 0.138969 7 C 0.198113 8 H 0.116623 9 C 0.039648 10 H 0.140146 11 H 0.133976 12 H 0.148334 13 C -0.262506 14 H 0.138519 15 H 0.141163 16 C -0.244597 17 H 0.155382 18 H 0.132554 19 O -0.549386 20 O -0.263586 21 C -0.159051 22 H 0.320279 23 H 0.126967 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.020016 2 C -0.020687 3 C 0.025523 4 C -0.055119 7 C 0.314736 9 C 0.179794 13 C 0.017175 16 C 0.043339 19 O -0.549386 20 O -0.263586 21 C 0.288194 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3958 Y= -2.8472 Z= -1.4481 Tot= 3.4859 N-N= 3.939826849436D+02 E-N=-7.102139165274D+02 KE=-3.758489865808D+01 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 -0.006234725 0.138496420 -0.051689311 2 6 -0.025113853 -0.037203138 0.035499865 3 6 -0.037250213 0.015999319 0.042584774 4 6 0.069610839 -0.107787800 -0.068500971 5 1 -0.015570169 -0.015297075 0.033330414 6 1 -0.018486810 -0.001173331 0.034416066 7 6 0.007120576 -0.101206700 0.028910201 8 1 0.006660511 -0.006149635 0.000260700 9 6 -0.187688226 -0.008691936 0.045572987 10 1 -0.032934652 0.011626953 -0.002829555 11 1 0.001015253 -0.001954130 -0.000303076 12 1 0.000779329 0.002621493 -0.000058419 13 6 0.004225779 0.012241408 0.016465635 14 1 -0.005135504 -0.003373205 0.001466003 15 1 0.004743481 0.000589722 -0.004748709 16 6 0.008575277 -0.010043710 0.016622324 17 1 -0.004881495 -0.000721694 0.000139837 18 1 0.004312796 0.003009856 -0.004588238 19 8 -0.035081970 0.021761238 -0.050930430 20 8 -0.086308780 0.231160316 0.164532918 21 6 0.028080436 -0.068120713 -0.411741654 22 1 0.327607622 -0.043265419 0.128434483 23 1 -0.008045502 -0.032518240 0.047154157 ------------------------------------------------------------------- Cartesian Forces: Max 0.411741654 RMS 0.085128013 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.259990523 RMS 0.051013866 Search for a local minimum. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00502 0.00785 0.00846 0.02078 0.02178 Eigenvalues --- 0.02489 0.03022 0.03065 0.03457 0.03833 Eigenvalues --- 0.04537 0.04687 0.04704 0.04936 0.05004 Eigenvalues --- 0.05141 0.05286 0.05530 0.06213 0.06493 Eigenvalues --- 0.07142 0.07634 0.07700 0.07900 0.07901 Eigenvalues --- 0.08189 0.08340 0.08689 0.09037 0.09403 Eigenvalues --- 0.10281 0.11123 0.11240 0.11715 0.12509 Eigenvalues --- 0.12774 0.16377 0.16702 0.18674 0.20288 Eigenvalues --- 0.23227 0.25930 0.26197 0.27476 0.27995 Eigenvalues --- 0.29059 0.29774 0.29836 0.29922 0.31461 Eigenvalues --- 0.31462 0.31581 0.31582 0.31582 0.31582 Eigenvalues --- 0.31582 0.31582 0.31582 0.31582 0.32933 Eigenvalues --- 0.38389 0.40726 0.97650 RFO step: Lambda=-5.20209515D-01 EMin= 5.01642858D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.421 Iteration 1 RMS(Cart)= 0.05547231 RMS(Int)= 0.00241174 Iteration 2 RMS(Cart)= 0.00162760 RMS(Int)= 0.00159398 Iteration 3 RMS(Cart)= 0.00001249 RMS(Int)= 0.00159397 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00159397 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88416 0.00059 0.00000 -0.00105 -0.00067 2.88350 R2 2.87795 -0.08858 0.00000 -0.04906 -0.04865 2.82931 R3 2.11616 -0.01747 0.00000 -0.00880 -0.00880 2.10736 R4 2.88417 0.02968 0.00000 0.01521 0.01524 2.89940 R5 2.11840 -0.00225 0.00000 -0.00114 -0.00114 2.11727 R6 2.88414 0.01579 0.00000 0.00773 0.00754 2.89168 R7 2.88416 -0.00490 0.00000 -0.00365 -0.00374 2.88042 R8 2.88416 0.01133 0.00000 0.00860 0.00832 2.89248 R9 2.11842 -0.00219 0.00000 -0.00110 -0.00110 2.11731 R10 2.88415 0.01380 0.00000 0.00728 0.00745 2.89161 R11 2.11615 -0.01847 0.00000 -0.00930 -0.00930 2.10685 R12 2.11615 0.00026 0.00000 0.00013 0.00013 2.11628 R13 2.87795 0.10067 0.00000 0.05131 0.04866 2.92661 R14 2.71738 0.03886 0.00000 0.01684 0.01955 2.73693 R15 2.11615 0.02202 0.00000 0.01109 0.01109 2.12725 R16 2.69509 0.19312 0.00000 0.08612 0.08221 2.77730 R17 2.11617 -0.00596 0.00000 -0.00300 -0.00300 2.11317 R18 2.11615 -0.00650 0.00000 -0.00327 -0.00327 2.11287 R19 2.87796 0.01360 0.00000 0.00664 0.00662 2.88458 R20 2.11616 -0.00483 0.00000 -0.00243 -0.00243 2.11373 R21 2.11615 -0.00669 0.00000 -0.00337 -0.00337 2.11279 R22 3.58446 -0.00389 0.00000 -0.00405 -0.00376 3.58070 R23 2.68047 0.24054 0.00000 0.11397 0.11717 2.79764 R24 1.56295 0.25486 0.00000 0.07170 0.07170 1.63465 R25 2.39657 -0.05663 0.00000 -0.03298 -0.03298 2.36358 A1 1.91767 0.02494 0.00000 0.01374 0.01390 1.93157 A2 1.91065 0.01153 0.00000 0.01024 0.01010 1.92075 A3 1.92433 0.00191 0.00000 0.00220 0.00179 1.92612 A4 1.90352 -0.00873 0.00000 -0.00562 -0.00591 1.89761 A5 1.91765 0.01425 0.00000 0.00715 0.00718 1.92483 A6 1.90361 -0.01269 0.00000 -0.00500 -0.00485 1.89875 A7 1.91767 -0.00948 0.00000 -0.00368 -0.00342 1.91426 A8 1.90352 0.02011 0.00000 0.00913 0.00902 1.91254 A9 1.91767 -0.00348 0.00000 -0.00200 -0.00201 1.91566 A10 1.90353 -0.01549 0.00000 -0.00899 -0.00942 1.89411 A11 1.91767 0.01321 0.00000 0.00694 0.00712 1.92479 A12 1.90355 -0.00503 0.00000 -0.00153 -0.00131 1.90223 A13 1.91768 -0.00007 0.00000 0.00102 0.00143 1.91912 A14 1.90358 0.01120 0.00000 0.00460 0.00442 1.90800 A15 1.91763 -0.00395 0.00000 -0.00213 -0.00232 1.91531 A16 1.91766 0.01767 0.00000 0.00989 0.00949 1.92715 A17 1.92433 0.00067 0.00000 0.00176 0.00165 1.92598 A18 1.91069 0.01656 0.00000 0.01231 0.01227 1.92296 A19 1.91071 0.00525 0.00000 0.00251 0.00275 1.91346 A20 1.91766 -0.03672 0.00000 -0.01779 -0.01741 1.90025 A21 1.85313 0.02180 0.00000 0.00851 0.00939 1.86253 A22 1.92435 0.01527 0.00000 0.00683 0.00572 1.93007 A23 2.00619 -0.01876 0.00000 -0.01000 -0.01046 1.99573 A24 1.84907 0.01122 0.00000 0.00906 0.00931 1.85837 A25 1.91767 0.00389 0.00000 0.00083 0.00147 1.91914 A26 1.91063 -0.00349 0.00000 -0.00265 -0.00273 1.90790 A27 1.89710 -0.00652 0.00000 -0.00451 -0.00283 1.89427 A28 1.92431 -0.00536 0.00000 -0.00164 -0.00142 1.92289 A29 1.89411 -0.00571 0.00000 -0.00166 -0.00485 1.88927 A30 1.91975 0.01724 0.00000 0.00963 0.01037 1.93012 A31 1.91065 0.00280 0.00000 0.00160 0.00165 1.91229 A32 1.91069 -0.00139 0.00000 -0.00097 -0.00112 1.90958 A33 1.91766 -0.00124 0.00000 -0.00026 -0.00012 1.91754 A34 1.87565 -0.00125 0.00000 -0.00080 -0.00078 1.87487 A35 1.92434 0.00733 0.00000 0.00413 0.00383 1.92817 A36 1.92436 -0.00622 0.00000 -0.00370 -0.00349 1.92087 A37 1.91767 0.00193 0.00000 0.00087 0.00063 1.91830 A38 1.91068 -0.00330 0.00000 -0.00123 -0.00126 1.90943 A39 1.91069 0.00210 0.00000 0.00071 0.00086 1.91154 A40 1.92436 0.01086 0.00000 0.00600 0.00599 1.93036 A41 1.92433 -0.01116 0.00000 -0.00591 -0.00576 1.91857 A42 1.87561 -0.00049 0.00000 -0.00048 -0.00050 1.87510 A43 1.15624 0.16219 0.00000 0.09876 0.10022 1.25646 A44 1.18548 0.15843 0.00000 0.10675 0.10678 1.29226 A45 1.57533 0.01935 0.00000 0.01644 0.00994 1.58528 A46 1.14163 -0.06916 0.00000 -0.04135 -0.03367 1.10797 A47 2.36747 0.04000 0.00000 0.02309 0.02336 2.39083 A48 0.65048 0.25999 0.00000 0.17020 0.16728 0.81775 A49 1.97507 0.07446 0.00000 0.04649 0.04729 2.02236 A50 1.94185 -0.02044 0.00000 -0.01728 -0.02230 1.91955 D1 -1.03920 -0.01942 0.00000 -0.01023 -0.00997 -1.04918 D2 3.14105 -0.01109 0.00000 -0.00660 -0.00647 3.13457 D3 1.03806 -0.00766 0.00000 -0.00542 -0.00536 1.03270 D4 1.07643 0.00606 0.00000 0.00770 0.00794 1.08437 D5 -1.02650 0.01439 0.00000 0.01133 0.01144 -1.01506 D6 -3.12949 0.01782 0.00000 0.01252 0.01255 -3.11694 D7 0.00091 -0.00262 0.00000 -0.00106 -0.00095 -0.00004 D8 2.10837 0.02979 0.00000 0.02174 0.02173 2.13010 D9 -2.10650 -0.03425 0.00000 -0.02405 -0.02395 -2.13044 D10 0.00096 -0.00184 0.00000 -0.00125 -0.00127 -0.00030 D11 -1.07758 -0.00853 0.00000 -0.00426 -0.00390 -1.08148 D12 1.03812 -0.00952 0.00000 -0.00546 -0.00605 1.03206 D13 3.03026 -0.00258 0.00000 0.00105 0.00126 3.03152 D14 1.02534 -0.00230 0.00000 -0.00124 -0.00085 1.02449 D15 3.14104 -0.00329 0.00000 -0.00244 -0.00301 3.13803 D16 -1.15000 0.00366 0.00000 0.00407 0.00430 -1.14570 D17 3.12829 0.00014 0.00000 -0.00027 0.00019 3.12848 D18 -1.03920 -0.00085 0.00000 -0.00147 -0.00197 -1.04117 D19 0.95295 0.00609 0.00000 0.00504 0.00534 0.95829 D20 -1.03907 0.02108 0.00000 0.01281 0.01282 -1.02625 D21 3.12841 0.00853 0.00000 0.00563 0.00580 3.13421 D22 1.07660 0.00983 0.00000 0.00651 0.00664 1.08324 D23 1.03819 0.01488 0.00000 0.00844 0.00808 1.04627 D24 -1.07751 0.00233 0.00000 0.00125 0.00106 -1.07645 D25 -3.12932 0.00363 0.00000 0.00214 0.00190 -3.12742 D26 3.14114 0.01363 0.00000 0.00838 0.00827 -3.13378 D27 1.02544 0.00108 0.00000 0.00119 0.00124 1.02669 D28 -1.02637 0.00238 0.00000 0.00207 0.00209 -1.02428 D29 1.03811 0.00983 0.00000 0.00518 0.00491 1.04302 D30 -1.07755 -0.01273 0.00000 -0.01110 -0.01134 -1.08889 D31 3.14108 0.00820 0.00000 0.00509 0.00513 -3.13698 D32 1.02541 -0.01436 0.00000 -0.01118 -0.01112 1.01429 D33 -1.03919 0.00832 0.00000 0.00578 0.00583 -1.03336 D34 3.12833 -0.01424 0.00000 -0.01049 -0.01042 3.11791 D35 -1.03920 0.00754 0.00000 0.00403 0.00340 -1.03580 D36 1.07641 0.00114 0.00000 0.00084 0.00084 1.07725 D37 -3.10949 0.01610 0.00000 0.00825 0.01010 -3.09938 D38 3.14103 0.00102 0.00000 0.00048 -0.00034 3.14069 D39 -1.02654 -0.00538 0.00000 -0.00270 -0.00291 -1.02945 D40 1.07074 0.00957 0.00000 0.00470 0.00636 1.07710 D41 1.03808 -0.00106 0.00000 -0.00039 -0.00113 1.03695 D42 -3.12949 -0.00746 0.00000 -0.00358 -0.00370 -3.13319 D43 -1.03221 0.00750 0.00000 0.00382 0.00557 -1.02664 D44 -3.12936 -0.01056 0.00000 -0.00654 -0.00666 -3.13602 D45 -1.07751 -0.01126 0.00000 -0.00714 -0.00729 -1.08481 D46 1.03819 -0.02063 0.00000 -0.01251 -0.01239 1.02580 D47 1.07656 0.00456 0.00000 0.00253 0.00292 1.07947 D48 3.12840 0.00386 0.00000 0.00193 0.00229 3.13069 D49 -1.03909 -0.00551 0.00000 -0.00344 -0.00281 -1.04190 D50 -1.02642 0.00009 0.00000 -0.00028 -0.00017 -1.02659 D51 1.02542 -0.00060 0.00000 -0.00088 -0.00080 1.02462 D52 3.14112 -0.00997 0.00000 -0.00625 -0.00589 3.13523 D53 0.00090 0.00024 0.00000 0.00042 0.00097 0.00188 D54 -2.10647 0.00550 0.00000 0.00422 0.00433 -2.10214 D55 2.07303 -0.00882 0.00000 -0.00555 -0.00448 2.06855 D56 2.10839 -0.00712 0.00000 -0.00355 -0.00317 2.10522 D57 0.00102 -0.00185 0.00000 0.00026 0.00019 0.00120 D58 -2.10266 -0.01617 0.00000 -0.00952 -0.00863 -2.11129 D59 -1.99384 -0.01356 0.00000 -0.00578 -0.00643 -2.00028 D60 2.18197 -0.00830 0.00000 -0.00198 -0.00307 2.17889 D61 0.07828 -0.02262 0.00000 -0.01175 -0.01188 0.06640 D62 -2.75758 -0.00398 0.00000 -0.00185 0.00098 -2.75660 D63 1.41052 -0.01467 0.00000 -0.00494 -0.00270 1.40782 D64 -0.71890 -0.03044 0.00000 -0.01392 -0.01010 -0.72900 D65 3.02456 -0.05892 0.00000 -0.03745 -0.03925 2.98532 D66 0.93951 -0.05653 0.00000 -0.03489 -0.03662 0.90289 D67 -1.16700 -0.05686 0.00000 -0.03768 -0.03812 -1.20512 D68 0.00078 0.00364 0.00000 0.00176 0.00190 0.00268 D69 2.10825 0.00773 0.00000 0.00463 0.00460 2.11286 D70 -2.10668 0.00693 0.00000 0.00410 0.00410 -2.10257 D71 -2.10662 -0.00373 0.00000 -0.00271 -0.00254 -2.10916 D72 0.00085 0.00036 0.00000 0.00016 0.00016 0.00101 D73 2.06910 -0.00044 0.00000 -0.00037 -0.00034 2.06877 D74 2.10826 -0.00287 0.00000 -0.00198 -0.00179 2.10647 D75 -2.06745 0.00122 0.00000 0.00089 0.00092 -2.06654 D76 0.00080 0.00042 0.00000 0.00036 0.00042 0.00122 D77 1.63408 -0.19690 0.00000 -0.12922 -0.12733 1.50675 D78 2.13478 0.08669 0.00000 0.05612 0.06145 2.19623 D79 -2.47508 -0.02548 0.00000 -0.01811 -0.01605 -2.49114 D80 -1.46125 0.13272 0.00000 0.08471 0.08520 -1.37604 D81 -2.26624 -0.01800 0.00000 -0.01524 -0.00472 -2.27096 D82 2.35699 0.03061 0.00000 0.02024 0.01842 2.37541 Item Value Threshold Converged? Maximum Force 0.259991 0.000450 NO RMS Force 0.051014 0.000300 NO Maximum Displacement 0.356180 0.001800 NO RMS Displacement 0.055674 0.001200 NO Predicted change in Energy=-2.043978D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.858313 -0.193056 -0.146945 2 6 0 -1.334587 -0.261806 -0.104034 3 6 0 -2.136811 2.170445 0.077843 4 6 0 -3.326569 1.225086 -0.040948 5 1 0 -3.235605 -0.656862 -1.088290 6 1 0 -3.946100 1.496111 -0.927356 7 6 0 -0.771810 0.543732 -1.282363 8 1 0 -1.114393 0.089068 -2.246759 9 6 0 -1.260924 2.008622 -1.166936 10 1 0 -1.855205 2.292553 -2.079840 11 1 0 -2.489887 3.230471 0.161843 12 1 0 -0.991590 -1.325963 -0.176432 13 6 0 -1.325418 1.796025 1.319969 14 1 0 -0.452586 2.487889 1.419703 15 1 0 -1.960363 1.924615 2.231246 16 6 0 -0.850502 0.349301 1.212689 17 1 0 0.265888 0.297136 1.258286 18 1 0 -1.249041 -0.247157 2.070252 19 8 0 0.666479 0.576524 -1.115397 20 8 0 -0.083696 2.877080 -1.025914 21 6 0 0.171199 2.036190 -2.217410 22 1 0 0.639550 2.224159 -1.514859 23 1 0 0.638929 2.629481 -3.214216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525880 0.000000 3 C 2.481377 2.567584 0.000000 4 C 1.497206 2.486528 1.524251 0.000000 5 H 1.115166 2.176855 3.249751 2.155673 0.000000 6 H 2.155367 3.253942 2.176851 1.114895 2.272883 7 C 2.487071 1.534297 2.521821 2.920984 2.747612 8 H 2.744097 2.182400 3.283480 3.324133 2.529427 9 C 2.905068 2.507994 1.530633 2.479651 3.318186 10 H 3.304626 3.271025 2.179405 2.731571 3.404075 11 H 3.457112 3.688009 1.120435 2.182368 4.150938 12 H 2.183804 1.120409 3.687961 3.460973 2.512923 13 C 2.908272 2.502507 1.530172 2.486498 3.932579 14 H 3.928024 3.265046 2.176688 3.462362 4.891286 15 H 3.308570 3.259688 2.174560 2.742030 4.394267 16 C 2.484765 1.530212 2.501805 2.910243 3.463464 17 H 3.460577 2.174822 3.267368 3.931266 4.321688 18 H 2.740190 2.176017 3.256167 3.307686 3.753755 19 O 3.735547 2.393725 3.438436 4.185631 4.092461 20 O 4.230463 3.502456 2.435753 3.770341 4.735734 21 C 4.293518 3.466199 3.257778 4.198721 4.487065 22 H 4.466448 3.473855 3.201213 4.347489 4.847584 23 H 5.441100 4.682685 4.330485 5.269453 5.507416 6 7 8 9 10 6 H 0.000000 7 C 3.333042 0.000000 8 H 3.426246 1.119885 0.000000 9 C 2.744128 1.548696 2.207301 0.000000 10 H 2.516820 2.206374 2.330667 1.125691 0.000000 11 H 2.512949 3.500869 4.190675 2.183785 2.511504 12 H 4.154169 2.183379 2.510707 3.488997 4.178810 13 C 3.465312 2.940553 3.959771 2.496809 3.476480 14 H 4.323997 3.344070 4.431170 2.752055 3.775221 15 H 3.755467 3.957895 4.912985 3.470434 4.328036 16 C 3.934170 2.503852 3.479244 2.929916 3.953024 17 H 4.894427 2.755453 3.772772 3.337970 4.429877 18 H 4.393035 3.477539 4.332177 3.945639 4.903144 19 O 4.707110 1.448320 2.165432 2.401759 3.199030 20 O 4.103043 2.446177 3.213380 1.469685 2.142586 21 C 4.348342 1.997751 2.333429 1.776297 2.047183 22 H 4.680107 2.206768 2.858427 1.944044 2.558844 23 H 5.247547 3.173735 3.234781 2.861165 2.760622 11 12 13 14 15 11 H 0.000000 12 H 4.808369 0.000000 13 C 2.180568 3.478141 0.000000 14 H 2.506838 4.169369 1.118239 0.000000 15 H 2.503614 4.159529 1.118085 1.802573 0.000000 16 C 3.477499 2.180842 1.526455 2.185120 2.179647 17 H 4.171443 2.504819 2.186946 2.311203 2.924300 18 H 4.156395 2.505532 2.177923 2.921991 2.290958 19 O 4.317109 2.692639 3.374292 3.366356 4.462921 20 O 2.706549 4.383088 2.865959 2.503715 3.877906 21 C 3.764111 4.101431 3.848453 3.717758 4.934221 22 H 3.690173 4.129815 3.475723 3.142287 4.569746 23 H 4.642031 5.247120 5.011202 4.762841 6.075048 16 17 18 19 20 16 C 0.000000 17 H 1.118538 0.000000 18 H 1.118038 1.802930 0.000000 19 O 2.787983 2.423407 3.807365 0.000000 20 O 3.462514 3.463508 4.550289 2.421431 0.000000 21 C 3.956645 3.887638 5.061106 1.894824 1.480450 22 H 3.629720 3.397554 4.746283 1.695581 1.090165 23 H 5.197606 5.057891 6.305956 2.936057 2.317792 21 22 23 21 C 0.000000 22 H 0.865021 0.000000 23 H 1.250755 1.747026 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 1.911200 0.504384 -1.065415 2 6 0 0.889254 1.230914 -0.195881 3 6 0 0.657338 -1.312562 0.067620 4 6 0 1.776314 -0.978831 -0.912104 5 1 0 1.781531 0.797386 -2.133558 6 1 0 1.576480 -1.454207 -1.900575 7 6 0 -0.519114 0.805654 -0.631448 8 1 0 -0.690566 1.106649 -1.696412 9 6 0 -0.651045 -0.729088 -0.471388 10 1 0 -0.889479 -1.203837 -1.463831 11 1 0 0.561554 -2.422781 0.184300 12 1 0 1.000686 2.339920 -0.309921 13 6 0 0.975351 -0.676073 1.422306 14 1 0 0.162671 -0.919958 2.150680 15 1 0 1.924996 -1.109568 1.822769 16 6 0 1.115429 0.835783 1.265032 17 1 0 0.375896 1.369078 1.912964 18 1 0 2.136439 1.159272 1.585817 19 8 0 -1.443823 1.398134 0.312751 20 8 0 -1.719094 -1.000215 0.501100 21 6 0 -2.304596 -0.080909 -0.500796 22 1 0 -2.280420 -0.075802 0.363873 23 1 0 -3.457252 -0.365139 -0.894479 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9201900 1.1983958 1.0967815 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 390.3247276520 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: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\2\at3815minexopdtex2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999673 -0.024785 0.000641 -0.006238 Ang= -2.93 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) = 0.459533814900 A.U. after 21 cycles NFock= 20 Conv=0.90D-08 -V/T= 1.0123 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 -0.006447057 0.126861979 -0.049941616 2 6 -0.018643069 -0.032077815 0.032067648 3 6 -0.027383530 0.014201030 0.036971841 4 6 0.066169078 -0.098447028 -0.066035839 5 1 -0.014162968 -0.016929417 0.031381815 6 1 -0.019116033 0.000857605 0.032687502 7 6 0.005398423 -0.053755870 0.021585005 8 1 0.009179258 -0.000915854 0.001978854 9 6 -0.092013118 -0.000570454 0.026481380 10 1 -0.006464511 0.006689519 0.004052943 11 1 0.000968147 -0.002283520 -0.000209849 12 1 0.000140558 0.002699671 -0.000004185 13 6 0.003784290 0.010367861 0.013606355 14 1 -0.004787052 -0.003379885 0.001042925 15 1 0.004300498 0.000803642 -0.004242043 16 6 0.008340228 -0.007997101 0.012775280 17 1 -0.005062182 -0.000204824 0.000385172 18 1 0.003912906 0.002269845 -0.004328495 19 8 -0.039746054 0.041780467 -0.056896644 20 8 -0.093500645 0.100241418 0.060944291 21 6 -0.011605134 -0.027830307 -0.278762851 22 1 0.243152193 -0.029029007 0.132861757 23 1 -0.006414225 -0.033351955 0.051598752 ------------------------------------------------------------------- Cartesian Forces: Max 0.278762851 RMS 0.059868130 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.233249866 RMS 0.034084420 Search for a local minimum. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.76D-01 DEPred=-2.04D-01 R= 8.59D-01 TightC=F SS= 1.41D+00 RLast= 3.52D-01 DXNew= 5.0454D-01 1.0568D+00 Trust test= 8.59D-01 RLast= 3.52D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.596 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.09770427 RMS(Int)= 0.01399493 Iteration 2 RMS(Cart)= 0.01637829 RMS(Int)= 0.00802006 Iteration 3 RMS(Cart)= 0.00091146 RMS(Int)= 0.00800231 Iteration 4 RMS(Cart)= 0.00002421 RMS(Int)= 0.00800230 Iteration 5 RMS(Cart)= 0.00000090 RMS(Int)= 0.00800230 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88350 -0.00105 -0.00133 0.00000 0.00073 2.88423 R2 2.82931 -0.08180 -0.09729 0.00000 -0.09481 2.73450 R3 2.10736 -0.01466 -0.01759 0.00000 -0.01759 2.08976 R4 2.89940 0.02056 0.03047 0.00000 0.03009 2.92949 R5 2.11727 -0.00252 -0.00227 0.00000 -0.00227 2.11499 R6 2.89168 0.01028 0.01509 0.00000 0.01431 2.90599 R7 2.88042 -0.00392 -0.00748 0.00000 -0.00771 2.87271 R8 2.89248 0.00874 0.01663 0.00000 0.01525 2.90772 R9 2.11731 -0.00248 -0.00220 0.00000 -0.00220 2.11511 R10 2.89161 0.00972 0.01491 0.00000 0.01590 2.90750 R11 2.10685 -0.01516 -0.01860 0.00000 -0.01860 2.08824 R12 2.11628 -0.00414 0.00026 0.00000 0.00026 2.11653 R13 2.92661 0.04363 0.09732 0.00000 0.08588 3.01249 R14 2.73693 0.01525 0.03910 0.00000 0.05225 2.78918 R15 2.12725 0.00181 0.02219 0.00000 0.02219 2.14943 R16 2.77730 0.07346 0.16443 0.00000 0.14657 2.92387 R17 2.11317 -0.00573 -0.00600 0.00000 -0.00600 2.10717 R18 2.11287 -0.00581 -0.00654 0.00000 -0.00654 2.10633 R19 2.88458 0.00617 0.01325 0.00000 0.01355 2.89813 R20 2.11373 -0.00503 -0.00486 0.00000 -0.00486 2.10887 R21 2.11279 -0.00593 -0.00673 0.00000 -0.00673 2.10605 R22 3.58070 -0.02846 -0.00752 0.00000 -0.00608 3.57462 R23 2.79764 0.13210 0.23434 0.00000 0.24630 3.04394 R24 1.63465 0.23325 0.14341 0.00000 0.14341 1.77806 R25 2.36358 -0.05934 -0.06596 0.00000 -0.06596 2.29762 A1 1.93157 0.01816 0.02780 0.00000 0.02865 1.96022 A2 1.92075 0.01219 0.02019 0.00000 0.01938 1.94012 A3 1.92612 0.00170 0.00358 0.00000 0.00131 1.92743 A4 1.89761 -0.01116 -0.01182 0.00000 -0.01324 1.88437 A5 1.92483 0.01119 0.01435 0.00000 0.01453 1.93935 A6 1.89875 -0.00547 -0.00971 0.00000 -0.00900 1.88976 A7 1.91426 -0.00346 -0.00683 0.00000 -0.00539 1.90887 A8 1.91254 0.01395 0.01804 0.00000 0.01721 1.92975 A9 1.91566 -0.00500 -0.00403 0.00000 -0.00396 1.91170 A10 1.89411 -0.01563 -0.01884 0.00000 -0.02095 1.87316 A11 1.92479 0.01104 0.01424 0.00000 0.01530 1.94009 A12 1.90223 -0.00143 -0.00263 0.00000 -0.00186 1.90038 A13 1.91912 0.00204 0.00286 0.00000 0.00479 1.92391 A14 1.90800 0.00947 0.00884 0.00000 0.00804 1.91604 A15 1.91531 -0.00556 -0.00465 0.00000 -0.00549 1.90982 A16 1.92715 0.01397 0.01898 0.00000 0.01724 1.94439 A17 1.92598 0.00129 0.00330 0.00000 0.00260 1.92858 A18 1.92296 0.01491 0.02455 0.00000 0.02417 1.94713 A19 1.91346 0.00487 0.00551 0.00000 0.00682 1.92028 A20 1.90025 -0.02072 -0.03482 0.00000 -0.03236 1.86789 A21 1.86253 0.01809 0.01878 0.00000 0.02259 1.88511 A22 1.93007 0.00693 0.01144 0.00000 0.00514 1.93521 A23 1.99573 -0.01381 -0.02092 0.00000 -0.02227 1.97346 A24 1.85837 0.00397 0.01861 0.00000 0.01961 1.87798 A25 1.91914 0.00243 0.00294 0.00000 0.00541 1.92455 A26 1.90790 0.00133 -0.00547 0.00000 -0.00572 1.90218 A27 1.89427 -0.00061 -0.00566 0.00000 0.00455 1.89882 A28 1.92289 -0.00371 -0.00284 0.00000 -0.00148 1.92141 A29 1.88927 -0.00865 -0.00970 0.00000 -0.02598 1.86328 A30 1.93012 0.00921 0.02073 0.00000 0.02326 1.95338 A31 1.91229 0.00227 0.00330 0.00000 0.00341 1.91571 A32 1.90958 -0.00015 -0.00223 0.00000 -0.00291 1.90667 A33 1.91754 -0.00273 -0.00024 0.00000 0.00058 1.91811 A34 1.87487 -0.00135 -0.00155 0.00000 -0.00139 1.87348 A35 1.92817 0.00583 0.00767 0.00000 0.00627 1.93444 A36 1.92087 -0.00385 -0.00698 0.00000 -0.00609 1.91478 A37 1.91830 -0.00087 0.00127 0.00000 0.00018 1.91848 A38 1.90943 -0.00113 -0.00251 0.00000 -0.00259 1.90684 A39 1.91154 0.00163 0.00171 0.00000 0.00236 1.91390 A40 1.93036 0.00775 0.01199 0.00000 0.01194 1.94229 A41 1.91857 -0.00651 -0.01152 0.00000 -0.01081 1.90776 A42 1.87510 -0.00086 -0.00101 0.00000 -0.00113 1.87397 A43 1.25646 0.10335 0.20045 0.00000 0.20167 1.45813 A44 1.29226 0.10146 0.21355 0.00000 0.20417 1.49643 A45 1.58528 -0.00116 0.01989 0.00000 -0.01122 1.57406 A46 1.10797 -0.03471 -0.06733 0.00000 -0.02993 1.07803 A47 2.39083 0.01760 0.04672 0.00000 0.04589 2.43672 A48 0.81775 0.16104 0.33456 0.00000 0.31388 1.13163 A49 2.02236 0.05086 0.09458 0.00000 0.08972 2.11208 A50 1.91955 -0.02380 -0.04460 0.00000 -0.06397 1.85558 D1 -1.04918 -0.01255 -0.01995 0.00000 -0.01861 -1.06779 D2 3.13457 -0.00813 -0.01295 0.00000 -0.01242 3.12215 D3 1.03270 -0.00538 -0.01073 0.00000 -0.01069 1.02200 D4 1.08437 0.01001 0.01588 0.00000 0.01727 1.10165 D5 -1.01506 0.01443 0.02288 0.00000 0.02346 -0.99160 D6 -3.11694 0.01717 0.02510 0.00000 0.02519 -3.09175 D7 -0.00004 -0.00127 -0.00190 0.00000 -0.00125 -0.00128 D8 2.13010 0.02775 0.04346 0.00000 0.04348 2.17358 D9 -2.13044 -0.03008 -0.04790 0.00000 -0.04729 -2.17773 D10 -0.00030 -0.00106 -0.00253 0.00000 -0.00256 -0.00287 D11 -1.08148 -0.00591 -0.00780 0.00000 -0.00566 -1.08714 D12 1.03206 -0.00732 -0.01211 0.00000 -0.01521 1.01686 D13 3.03152 -0.00350 0.00251 0.00000 0.00291 3.03442 D14 1.02449 -0.00120 -0.00171 0.00000 0.00072 1.02521 D15 3.13803 -0.00261 -0.00602 0.00000 -0.00883 3.12920 D16 -1.14570 0.00120 0.00860 0.00000 0.00928 -1.13642 D17 3.12848 -0.00080 0.00037 0.00000 0.00322 3.13169 D18 -1.04117 -0.00221 -0.00394 0.00000 -0.00633 -1.04750 D19 0.95829 0.00161 0.01068 0.00000 0.01178 0.97007 D20 -1.02625 0.01653 0.02564 0.00000 0.02576 -1.00049 D21 3.13421 0.00822 0.01159 0.00000 0.01250 -3.13647 D22 1.08324 0.00897 0.01328 0.00000 0.01401 1.09725 D23 1.04627 0.00791 0.01616 0.00000 0.01430 1.06057 D24 -1.07645 -0.00040 0.00211 0.00000 0.00104 -1.07541 D25 -3.12742 0.00035 0.00380 0.00000 0.00255 -3.12487 D26 -3.13378 0.00926 0.01653 0.00000 0.01596 -3.11781 D27 1.02669 0.00095 0.00249 0.00000 0.00270 1.02939 D28 -1.02428 0.00170 0.00417 0.00000 0.00421 -1.02007 D29 1.04302 0.00725 0.00982 0.00000 0.00866 1.05168 D30 -1.08889 -0.01370 -0.02268 0.00000 -0.02384 -1.11273 D31 -3.13698 0.00667 0.01026 0.00000 0.01049 -3.12648 D32 1.01429 -0.01428 -0.02224 0.00000 -0.02200 0.99229 D33 -1.03336 0.00572 0.01166 0.00000 0.01203 -1.02134 D34 3.11791 -0.01523 -0.02084 0.00000 -0.02047 3.09744 D35 -1.03580 0.00444 0.00680 0.00000 0.00378 -1.03202 D36 1.07725 0.00222 0.00167 0.00000 0.00169 1.07894 D37 -3.09938 0.01386 0.02020 0.00000 0.02941 -3.06997 D38 3.14069 -0.00060 -0.00068 0.00000 -0.00475 3.13594 D39 -1.02945 -0.00282 -0.00582 0.00000 -0.00684 -1.03629 D40 1.07710 0.00882 0.01272 0.00000 0.02088 1.09798 D41 1.03695 -0.00097 -0.00226 0.00000 -0.00608 1.03087 D42 -3.13319 -0.00319 -0.00740 0.00000 -0.00817 -3.14136 D43 -1.02664 0.00845 0.01114 0.00000 0.01955 -1.00709 D44 -3.13602 -0.00947 -0.01332 0.00000 -0.01404 3.13313 D45 -1.08481 -0.00987 -0.01458 0.00000 -0.01544 -1.10025 D46 1.02580 -0.01643 -0.02478 0.00000 -0.02442 1.00138 D47 1.07947 0.00475 0.00583 0.00000 0.00771 1.08718 D48 3.13069 0.00435 0.00457 0.00000 0.00630 3.13699 D49 -1.04190 -0.00221 -0.00562 0.00000 -0.00267 -1.04457 D50 -1.02659 -0.00024 -0.00033 0.00000 0.00020 -1.02639 D51 1.02462 -0.00063 -0.00159 0.00000 -0.00121 1.02342 D52 3.13523 -0.00719 -0.01179 0.00000 -0.01018 3.12505 D53 0.00188 0.00133 0.00195 0.00000 0.00476 0.00664 D54 -2.10214 0.00049 0.00866 0.00000 0.00936 -2.09279 D55 2.06855 -0.00313 -0.00896 0.00000 -0.00197 2.06658 D56 2.10522 -0.00159 -0.00635 0.00000 -0.00413 2.10109 D57 0.00120 -0.00243 0.00037 0.00000 0.00047 0.00167 D58 -2.11129 -0.00605 -0.01725 0.00000 -0.01086 -2.12215 D59 -2.00028 -0.01172 -0.01286 0.00000 -0.01540 -2.01568 D60 2.17889 -0.01256 -0.00615 0.00000 -0.01081 2.16808 D61 0.06640 -0.01618 -0.02377 0.00000 -0.02214 0.04426 D62 -2.75660 0.00279 0.00195 0.00000 0.01915 -2.73745 D63 1.40782 -0.00760 -0.00540 0.00000 0.00873 1.41655 D64 -0.72900 -0.01046 -0.02019 0.00000 0.00249 -0.72651 D65 2.98532 -0.03979 -0.07850 0.00000 -0.08785 2.89747 D66 0.90289 -0.03743 -0.07323 0.00000 -0.08217 0.82072 D67 -1.20512 -0.03298 -0.07624 0.00000 -0.07763 -1.28275 D68 0.00268 0.00203 0.00380 0.00000 0.00439 0.00707 D69 2.11286 0.00505 0.00921 0.00000 0.00906 2.12191 D70 -2.10257 0.00470 0.00821 0.00000 0.00818 -2.09439 D71 -2.10916 -0.00280 -0.00508 0.00000 -0.00435 -2.11351 D72 0.00101 0.00023 0.00033 0.00000 0.00032 0.00133 D73 2.06877 -0.00012 -0.00067 0.00000 -0.00055 2.06821 D74 2.10647 -0.00234 -0.00357 0.00000 -0.00268 2.10379 D75 -2.06654 0.00069 0.00183 0.00000 0.00198 -2.06455 D76 0.00122 0.00034 0.00083 0.00000 0.00111 0.00233 D77 1.50675 -0.12045 -0.25466 0.00000 -0.23324 1.27350 D78 2.19623 0.06513 0.12291 0.00000 0.14245 2.33868 D79 -2.49114 -0.01661 -0.03211 0.00000 -0.02207 -2.51321 D80 -1.37604 0.07979 0.17041 0.00000 0.16814 -1.20790 D81 -2.27096 0.00892 -0.00944 0.00000 0.04403 -2.22693 D82 2.37541 0.02092 0.03683 0.00000 0.03019 2.40560 Item Value Threshold Converged? Maximum Force 0.233250 0.000450 NO RMS Force 0.034084 0.000300 NO Maximum Displacement 0.706083 0.001800 NO RMS Displacement 0.109166 0.001200 NO Predicted change in Energy=-1.278706D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.880649 -0.189987 -0.104550 2 6 0 -1.356278 -0.265759 -0.097969 3 6 0 -2.214780 2.159591 0.111297 4 6 0 -3.363658 1.169096 0.011677 5 1 0 -3.300467 -0.673127 -1.006351 6 1 0 -4.038564 1.413134 -0.828611 7 6 0 -0.832593 0.531755 -1.319813 8 1 0 -1.199378 0.063843 -2.269010 9 6 0 -1.378710 2.022233 -1.173117 10 1 0 -2.027993 2.290237 -2.067744 11 1 0 -2.592998 3.207732 0.216708 12 1 0 -1.004961 -1.326055 -0.168492 13 6 0 -1.352943 1.801169 1.334411 14 1 0 -0.499644 2.514281 1.416382 15 1 0 -1.965440 1.908216 2.259490 16 6 0 -0.848105 0.358158 1.212480 17 1 0 0.266896 0.316047 1.231978 18 1 0 -1.218735 -0.236356 2.079221 19 8 0 0.639831 0.585340 -1.232715 20 8 0 -0.139786 2.942417 -1.062230 21 6 0 0.435252 2.118689 -2.321370 22 1 0 1.013193 2.172465 -1.580826 23 1 0 0.999159 2.686529 -3.236715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526267 0.000000 3 C 2.451630 2.581306 0.000000 4 C 1.447036 2.469900 1.520173 0.000000 5 H 1.105855 2.184256 3.232978 2.105745 0.000000 6 H 2.105951 3.247642 2.183303 1.105050 2.220105 7 C 2.488436 1.550219 2.570675 2.930079 2.764128 8 H 2.752452 2.201517 3.330025 3.332750 2.559689 9 C 2.879510 2.528114 1.538701 2.464062 3.314503 10 H 3.276075 3.296109 2.190931 2.713844 3.395184 11 H 3.424974 3.700492 1.119268 2.189062 4.130068 12 H 2.193843 1.119207 3.700226 3.438268 2.529361 13 C 2.892957 2.514739 1.538583 2.488397 3.923539 14 H 3.910945 3.279589 2.184203 3.461979 4.886084 15 H 3.290706 3.264178 2.177175 2.748450 4.371653 16 C 2.483197 1.537786 2.515068 2.903025 3.464222 17 H 3.456793 2.177602 3.288357 3.923996 4.326044 18 H 2.744624 2.181728 3.256592 3.294044 3.747683 19 O 3.777257 2.448770 3.526108 4.232872 4.142575 20 O 4.270999 3.563993 2.509100 3.832922 4.802622 21 C 4.608631 3.720039 3.597529 4.558130 4.845524 22 H 4.787753 3.709204 3.644621 4.764414 5.199526 23 H 5.756537 4.910786 4.670787 5.647019 5.894794 6 7 8 9 10 6 H 0.000000 7 C 3.361006 0.000000 8 H 3.457791 1.120022 0.000000 9 C 2.750366 1.594143 2.251318 0.000000 10 H 2.519356 2.254028 2.384102 1.137432 0.000000 11 H 2.530402 3.552574 4.243232 2.193518 2.525817 12 H 4.140249 2.192421 2.526221 3.515679 4.210858 13 C 3.470129 2.987823 4.003315 2.517386 3.502790 14 H 4.333183 3.395295 4.480669 2.778556 3.811191 15 H 3.752242 3.998675 4.949331 3.484257 4.344515 16 C 3.931673 2.538284 3.511522 2.956647 3.985591 17 H 4.897613 2.786942 3.804009 3.376918 4.477958 18 H 4.373527 3.506071 4.358625 3.962893 4.922996 19 O 4.768221 1.475971 2.174525 2.478452 3.274330 20 O 4.194490 2.521432 3.296246 1.547244 2.236453 21 C 4.768770 2.264709 2.626243 2.149010 2.482203 22 H 5.163590 2.483341 3.132947 2.431048 3.082170 23 H 5.727054 3.416559 3.556473 3.217761 3.269127 11 12 13 14 15 11 H 0.000000 12 H 4.819281 0.000000 13 C 2.182984 3.487024 0.000000 14 H 2.510423 4.185135 1.115064 0.000000 15 H 2.501106 4.156696 1.114622 1.796303 0.000000 16 C 3.486587 2.183634 1.533626 2.193598 2.178841 17 H 4.191850 2.505082 2.199989 2.335341 2.928157 18 H 4.149614 2.507061 2.173536 2.919324 2.277993 19 O 4.407829 2.737032 3.469801 3.469428 4.553343 20 O 2.779267 4.446026 2.918576 2.540928 3.928919 21 C 4.098555 4.309914 4.082057 3.873153 5.176089 22 H 4.160232 4.278700 3.772939 3.374725 4.867249 23 H 5.010128 5.434273 5.216458 4.891563 6.293083 16 17 18 19 20 16 C 0.000000 17 H 1.115966 0.000000 18 H 1.114475 1.797239 0.000000 19 O 2.871331 2.507252 3.885662 0.000000 20 O 3.514885 3.510926 4.597547 2.488509 0.000000 21 C 4.151454 3.988000 5.258052 1.891608 1.610785 22 H 3.815586 3.451828 4.917303 1.667197 1.480247 23 H 5.350611 5.111224 6.459217 2.925770 2.468007 21 22 23 21 C 0.000000 22 H 0.940910 0.000000 23 H 1.215850 1.733905 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 1.944629 0.608386 -0.985628 2 6 0 0.884868 1.265925 -0.105832 3 6 0 0.766622 -1.311141 -0.017018 4 6 0 1.879125 -0.836376 -0.937810 5 1 0 1.872728 0.963751 -2.030358 6 1 0 1.769377 -1.252685 -1.955542 7 6 0 -0.508128 0.834817 -0.632035 8 1 0 -0.651910 1.200523 -1.680860 9 6 0 -0.556637 -0.757526 -0.573882 10 1 0 -0.725933 -1.181537 -1.615661 11 1 0 0.729698 -2.428851 0.029057 12 1 0 0.966356 2.381576 -0.141990 13 6 0 1.013745 -0.748759 1.393619 14 1 0 0.200252 -1.081307 2.079920 15 1 0 1.971318 -1.158939 1.790089 16 6 0 1.089903 0.782014 1.339359 17 1 0 0.318875 1.249541 1.996865 18 1 0 2.087627 1.114606 1.708116 19 8 0 -1.528009 1.346879 0.303980 20 8 0 -1.701885 -1.133841 0.396046 21 6 0 -2.580222 -0.052357 -0.412376 22 1 0 -2.566608 0.060992 0.521583 23 1 0 -3.736057 -0.281869 -0.711812 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9084707 1.1225057 1.0238495 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 384.0525362385 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: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\2\at3815minexopdtex2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999397 -0.031126 0.004594 -0.014655 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) = 0.268137006743 A.U. after 22 cycles NFock= 21 Conv=0.19D-08 -V/T= 1.0072 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 -0.004216640 0.098642437 -0.046980545 2 6 -0.008315339 -0.022769389 0.023435642 3 6 -0.012531281 0.011325652 0.026882177 4 6 0.055960954 -0.074947115 -0.059729464 5 1 -0.011867276 -0.021036664 0.027267669 6 1 -0.020995047 0.004714675 0.029370472 7 6 0.009689782 -0.001133983 0.024226802 8 1 0.011628911 0.004294437 0.004389354 9 6 0.002256601 0.014280442 0.013286533 10 1 0.017702944 0.003505122 0.009065041 11 1 0.001512868 -0.002355806 -0.000978124 12 1 -0.000633020 0.002944253 -0.000120261 13 6 0.002743190 0.006127701 0.007388050 14 1 -0.003388174 -0.003105955 -0.000338390 15 1 0.003268677 0.001230973 -0.003388497 16 6 0.006532277 -0.003981605 0.005625709 17 1 -0.004709144 0.001152200 0.000310347 18 1 0.003175311 0.000828243 -0.003860245 19 8 -0.075743981 0.049419882 -0.080884029 20 8 -0.090743663 -0.060163419 -0.076873769 21 6 0.015597905 0.033345613 0.008431282 22 1 0.147248467 0.000914752 0.060494497 23 1 -0.044174324 -0.043232446 0.032979747 ------------------------------------------------------------------- Cartesian Forces: Max 0.147248467 RMS 0.037140845 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.138109799 RMS 0.020744918 Search for a local minimum. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00502 0.00778 0.00832 0.01908 0.02086 Eigenvalues --- 0.02412 0.02790 0.03062 0.03372 0.03793 Eigenvalues --- 0.04525 0.04628 0.04727 0.04868 0.05078 Eigenvalues --- 0.05139 0.05170 0.05342 0.05700 0.06279 Eigenvalues --- 0.07130 0.07713 0.07910 0.07927 0.08044 Eigenvalues --- 0.08503 0.08786 0.08942 0.09273 0.09622 Eigenvalues --- 0.10705 0.11280 0.11459 0.12581 0.12751 Eigenvalues --- 0.13760 0.16648 0.18701 0.19169 0.20371 Eigenvalues --- 0.24523 0.25928 0.26050 0.27506 0.27901 Eigenvalues --- 0.29234 0.29747 0.29832 0.29884 0.31458 Eigenvalues --- 0.31461 0.31541 0.31581 0.31582 0.31582 Eigenvalues --- 0.31582 0.31582 0.31582 0.31668 0.35165 Eigenvalues --- 0.39296 0.60029 0.85829 RFO step: Lambda=-1.77289570D-01 EMin= 5.01669319D-03 Quartic linear search produced a step of 0.64457. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.901 Iteration 1 RMS(Cart)= 0.08165306 RMS(Int)= 0.01861248 Iteration 2 RMS(Cart)= 0.02137410 RMS(Int)= 0.00937521 Iteration 3 RMS(Cart)= 0.00132804 RMS(Int)= 0.00934052 Iteration 4 RMS(Cart)= 0.00002695 RMS(Int)= 0.00934050 Iteration 5 RMS(Cart)= 0.00000093 RMS(Int)= 0.00934050 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88423 -0.00291 0.00047 -0.00986 -0.00678 2.87745 R2 2.73450 -0.06026 -0.06111 -0.10845 -0.16506 2.56945 R3 2.08976 -0.00854 -0.01134 -0.01181 -0.02315 2.06661 R4 2.92949 0.00227 0.01939 -0.00625 0.01167 2.94116 R5 2.11499 -0.00298 -0.00146 -0.00598 -0.00744 2.10755 R6 2.90599 0.00219 0.00923 -0.00026 0.00769 2.91368 R7 2.87271 -0.00063 -0.00497 -0.00128 -0.00527 2.86744 R8 2.90772 -0.00028 0.00983 -0.00802 0.00120 2.90893 R9 2.11511 -0.00281 -0.00142 -0.00555 -0.00697 2.10814 R10 2.90750 0.00263 0.01025 0.00120 0.01188 2.91938 R11 2.08824 -0.00847 -0.01199 -0.01129 -0.02328 2.06496 R12 2.11653 -0.00932 0.00017 -0.02119 -0.02103 2.09551 R13 3.01249 -0.01880 0.05536 -0.07597 -0.03334 2.97915 R14 2.78918 -0.02542 0.03368 -0.06637 -0.02342 2.76577 R15 2.14943 -0.01641 0.01430 -0.04322 -0.02892 2.12052 R16 2.92387 -0.04334 0.09447 -0.12919 -0.04927 2.87460 R17 2.10717 -0.00460 -0.00387 -0.00789 -0.01176 2.09541 R18 2.10633 -0.00449 -0.00422 -0.00757 -0.01178 2.09455 R19 2.89813 -0.00172 0.00873 -0.00516 0.00233 2.90046 R20 2.10887 -0.00474 -0.00313 -0.00875 -0.01189 2.09698 R21 2.10605 -0.00450 -0.00434 -0.00751 -0.01185 2.09420 R22 3.57462 -0.06038 -0.00392 -0.22050 -0.22106 3.35356 R23 3.04394 -0.02649 0.15876 -0.13431 0.03521 3.07915 R24 1.77806 0.13811 0.09244 0.09106 0.18350 1.96156 R25 2.29762 -0.06551 -0.04252 -0.16437 -0.20689 2.09073 A1 1.96022 0.00831 0.01847 0.01302 0.03125 1.99148 A2 1.94012 0.01194 0.01249 0.04664 0.05586 1.99598 A3 1.92743 0.00290 0.00084 0.02653 0.02190 1.94933 A4 1.88437 -0.01102 -0.00854 -0.02657 -0.03769 1.84667 A5 1.93935 0.00549 0.00936 0.00927 0.01971 1.95907 A6 1.88976 0.00396 -0.00580 0.01770 0.01275 1.90250 A7 1.90887 0.00416 -0.00347 0.01929 0.01779 1.92666 A8 1.92975 0.00221 0.01109 -0.01023 0.00074 1.93049 A9 1.91170 -0.00480 -0.00255 -0.00981 -0.01342 1.89828 A10 1.87316 -0.01236 -0.01350 -0.02683 -0.04298 1.83019 A11 1.94009 0.00669 0.00986 0.01343 0.02523 1.96532 A12 1.90038 0.00330 -0.00120 0.01271 0.01175 1.91213 A13 1.92391 0.00448 0.00309 0.01656 0.02132 1.94523 A14 1.91604 0.00305 0.00518 -0.00545 0.00040 1.91644 A15 1.90982 -0.00517 -0.00354 -0.01069 -0.01600 1.89382 A16 1.94439 0.00827 0.01111 0.01696 0.02633 1.97072 A17 1.92858 0.00287 0.00168 0.02587 0.02356 1.95214 A18 1.94713 0.01200 0.01558 0.04581 0.05821 2.00534 A19 1.92028 0.00459 0.00439 0.01635 0.02049 1.94077 A20 1.86789 -0.00092 -0.02086 0.01213 -0.00523 1.86266 A21 1.88511 0.00931 0.01456 0.01906 0.03844 1.92355 A22 1.93521 -0.00357 0.00332 -0.01403 -0.01504 1.92017 A23 1.97346 -0.00773 -0.01435 -0.02878 -0.04089 1.93257 A24 1.87798 -0.00117 0.01264 -0.00218 0.00397 1.88196 A25 1.92455 0.00125 0.00349 0.00517 0.00980 1.93435 A26 1.90218 0.00677 -0.00369 0.03364 0.02815 1.93032 A27 1.89882 0.00456 0.00293 0.00302 0.02077 1.91958 A28 1.92141 -0.00440 -0.00095 -0.01686 -0.01407 1.90734 A29 1.86328 -0.00594 -0.01675 -0.00128 -0.03844 1.82484 A30 1.95338 -0.00237 0.01499 -0.02424 -0.00838 1.94501 A31 1.91571 0.00092 0.00220 0.00022 0.00226 1.91796 A32 1.90667 0.00107 -0.00187 0.00179 -0.00058 1.90609 A33 1.91811 -0.00337 0.00037 -0.00503 -0.00365 1.91446 A34 1.87348 -0.00099 -0.00090 -0.00139 -0.00211 1.87137 A35 1.93444 0.00386 0.00404 0.00619 0.00870 1.94314 A36 1.91478 -0.00143 -0.00393 -0.00169 -0.00470 1.91008 A37 1.91848 -0.00293 0.00012 -0.00510 -0.00581 1.91267 A38 1.90684 0.00128 -0.00167 0.00444 0.00292 1.90976 A39 1.91390 0.00040 0.00152 -0.00181 0.00000 1.91390 A40 1.94229 0.00331 0.00769 0.00287 0.00989 1.95218 A41 1.90776 -0.00114 -0.00697 0.00114 -0.00465 1.90311 A42 1.87397 -0.00088 -0.00073 -0.00150 -0.00233 1.87164 A43 1.45813 0.05552 0.12999 0.11051 0.23025 1.68838 A44 1.49643 0.06510 0.13160 0.12666 0.23732 1.73375 A45 1.57406 0.00162 -0.00723 0.04733 -0.00402 1.57004 A46 1.07803 0.02837 -0.01930 0.16003 0.17277 1.25081 A47 2.43672 0.01711 0.02958 0.05796 0.05769 2.49441 A48 1.13163 0.08242 0.20232 0.17427 0.36737 1.49901 A49 2.11208 0.02897 0.05783 0.07305 0.09462 2.20669 A50 1.85558 -0.02020 -0.04123 -0.02381 -0.09189 1.76369 D1 -1.06779 -0.00257 -0.01199 0.00329 -0.00850 -1.07628 D2 3.12215 -0.00398 -0.00800 -0.00911 -0.01776 3.10439 D3 1.02200 -0.00394 -0.00689 -0.01400 -0.02179 1.00021 D4 1.10165 0.01655 0.01113 0.08340 0.09653 1.19817 D5 -0.99160 0.01514 0.01512 0.07100 0.08726 -0.90434 D6 -3.09175 0.01518 0.01623 0.06611 0.08323 -3.00852 D7 -0.00128 0.00029 -0.00080 0.00160 0.00154 0.00026 D8 2.17358 0.02392 0.02802 0.09225 0.12086 2.29444 D9 -2.17773 -0.02366 -0.03048 -0.08911 -0.11930 -2.29703 D10 -0.00287 -0.00002 -0.00165 0.00154 0.00002 -0.00285 D11 -1.08714 -0.00170 -0.00365 -0.00684 -0.00849 -1.09563 D12 1.01686 -0.00394 -0.00980 -0.00713 -0.01823 0.99863 D13 3.03442 -0.00115 0.00187 0.00593 0.00319 3.03761 D14 1.02521 0.00074 0.00046 -0.00029 0.00266 1.02787 D15 3.12920 -0.00150 -0.00569 -0.00058 -0.00707 3.12213 D16 -1.13642 0.00129 0.00598 0.01247 0.01435 -1.12207 D17 3.13169 -0.00113 0.00207 -0.00648 -0.00202 3.12967 D18 -1.04750 -0.00338 -0.00408 -0.00677 -0.01176 -1.05925 D19 0.97007 -0.00058 0.00759 0.00628 0.00966 0.97973 D20 -1.00049 0.01030 0.01660 0.02428 0.04067 -0.95982 D21 -3.13647 0.00724 0.00806 0.02110 0.03023 -3.10625 D22 1.09725 0.00732 0.00903 0.02138 0.03135 1.12860 D23 1.06057 0.00058 0.00922 -0.00317 0.00301 1.06359 D24 -1.07541 -0.00248 0.00067 -0.00635 -0.00743 -1.08284 D25 -3.12487 -0.00240 0.00164 -0.00607 -0.00631 -3.13118 D26 -3.11781 0.00406 0.01029 0.00798 0.01688 -3.10094 D27 1.02939 0.00099 0.00174 0.00480 0.00644 1.03582 D28 -1.02007 0.00108 0.00272 0.00507 0.00755 -1.01252 D29 1.05168 0.00216 0.00558 -0.00155 0.00478 1.05646 D30 -1.11273 -0.01658 -0.01536 -0.08176 -0.09824 -1.21097 D31 -3.12648 0.00376 0.00676 0.00965 0.01784 -3.10864 D32 0.99229 -0.01498 -0.01418 -0.07056 -0.08517 0.90712 D33 -1.02134 0.00368 0.00775 0.01307 0.02194 -0.99940 D34 3.09744 -0.01506 -0.01319 -0.06714 -0.08108 3.01636 D35 -1.03202 0.00239 0.00243 0.00751 0.00593 -1.02609 D36 1.07894 0.00205 0.00109 0.01133 0.01316 1.09210 D37 -3.06997 0.00618 0.01896 0.00435 0.03469 -3.03528 D38 3.13594 -0.00073 -0.00306 -0.00194 -0.01007 3.12587 D39 -1.03629 -0.00107 -0.00441 0.00188 -0.00284 -1.03913 D40 1.09798 0.00307 0.01346 -0.00510 0.01869 1.11667 D41 1.03087 0.00089 -0.00392 0.00429 -0.00404 1.02683 D42 -3.14136 0.00055 -0.00526 0.00811 0.00319 -3.13817 D43 -1.00709 0.00468 0.01260 0.00113 0.02472 -0.98236 D44 3.13313 -0.00770 -0.00905 -0.02146 -0.03129 3.10184 D45 -1.10025 -0.00773 -0.00995 -0.02196 -0.03287 -1.13312 D46 1.00138 -0.01091 -0.01574 -0.02603 -0.04124 0.96014 D47 1.08718 0.00356 0.00497 0.00662 0.01347 1.10065 D48 3.13699 0.00352 0.00406 0.00611 0.01189 -3.13431 D49 -1.04457 0.00034 -0.00172 0.00204 0.00352 -1.04104 D50 -1.02639 -0.00062 0.00013 -0.00364 -0.00292 -1.02931 D51 1.02342 -0.00066 -0.00078 -0.00415 -0.00451 1.01891 D52 3.12505 -0.00383 -0.00656 -0.00822 -0.01287 3.11218 D53 0.00664 0.00157 0.00307 0.00217 0.00780 0.01443 D54 -2.09279 -0.00482 0.00603 -0.03213 -0.02444 -2.11723 D55 2.06658 0.00425 -0.00127 0.00782 0.01541 2.08199 D56 2.10109 0.00453 -0.00266 0.02146 0.02082 2.12191 D57 0.00167 -0.00186 0.00030 -0.01284 -0.01142 -0.00975 D58 -2.12215 0.00722 -0.00700 0.02711 0.02843 -2.09372 D59 -2.01568 -0.00820 -0.00993 -0.02492 -0.03629 -2.05196 D60 2.16808 -0.01459 -0.00697 -0.05922 -0.06852 2.09956 D61 0.04426 -0.00551 -0.01427 -0.01928 -0.02868 0.01559 D62 -2.73745 0.01416 0.01235 0.03705 0.06538 -2.67207 D63 1.41655 0.00680 0.00563 0.02160 0.03986 1.45640 D64 -0.72651 0.01719 0.00161 0.05968 0.08138 -0.64513 D65 2.89747 -0.02459 -0.05662 -0.06579 -0.12617 2.77130 D66 0.82072 -0.02520 -0.05296 -0.07281 -0.12699 0.69373 D67 -1.28275 -0.01458 -0.05004 -0.03706 -0.08193 -1.36468 D68 0.00707 -0.00017 0.00283 -0.00220 0.00083 0.00790 D69 2.12191 0.00165 0.00584 0.00184 0.00709 2.12901 D70 -2.09439 0.00187 0.00528 0.00247 0.00727 -2.08712 D71 -2.11351 -0.00161 -0.00280 -0.00318 -0.00529 -2.11880 D72 0.00133 0.00021 0.00021 0.00086 0.00097 0.00230 D73 2.06821 0.00043 -0.00036 0.00148 0.00114 2.06936 D74 2.10379 -0.00185 -0.00173 -0.00420 -0.00506 2.09873 D75 -2.06455 -0.00003 0.00128 -0.00015 0.00120 -2.06335 D76 0.00233 0.00019 0.00072 0.00047 0.00138 0.00371 D77 1.27350 -0.06744 -0.15034 -0.14986 -0.27025 1.00325 D78 2.33868 0.03688 0.09182 0.07382 0.15998 2.49866 D79 -2.51321 0.02629 -0.01423 0.19443 0.19577 -2.31744 D80 -1.20790 0.04754 0.10838 0.10264 0.20762 -1.00029 D81 -2.22693 -0.00813 0.02838 -0.10513 -0.02336 -2.25029 D82 2.40560 -0.01741 0.01946 -0.14322 -0.13039 2.27521 Item Value Threshold Converged? Maximum Force 0.138110 0.000450 NO RMS Force 0.020745 0.000300 NO Maximum Displacement 0.763433 0.001800 NO RMS Displacement 0.097067 0.001200 NO Predicted change in Energy=-1.671261D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.893933 -0.158942 -0.103420 2 6 0 -1.374203 -0.253642 -0.105892 3 6 0 -2.269703 2.146821 0.123707 4 6 0 -3.371111 1.108467 0.017978 5 1 0 -3.380798 -0.697486 -0.921283 6 1 0 -4.139296 1.326972 -0.727815 7 6 0 -0.901140 0.553853 -1.349488 8 1 0 -1.277471 0.100440 -2.288872 9 6 0 -1.474236 2.013525 -1.187409 10 1 0 -2.123608 2.256749 -2.069639 11 1 0 -2.666603 3.180875 0.256813 12 1 0 -1.016976 -1.308295 -0.168517 13 6 0 -1.357944 1.813046 1.325335 14 1 0 -0.527103 2.545081 1.383287 15 1 0 -1.942036 1.904678 2.262864 16 6 0 -0.829626 0.378274 1.190810 17 1 0 0.279521 0.345913 1.179502 18 1 0 -1.166562 -0.214455 2.064458 19 8 0 0.559469 0.645335 -1.367299 20 8 0 -0.242462 2.904903 -1.141070 21 6 0 0.661772 2.165533 -2.277155 22 1 0 1.417185 2.159610 -1.565263 23 1 0 1.175513 2.652390 -3.127503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522679 0.000000 3 C 2.399540 2.572326 0.000000 4 C 1.359692 2.420398 1.517385 0.000000 5 H 1.093603 2.210946 3.227479 2.035625 0.000000 6 H 2.036846 3.245130 2.211927 1.092731 2.170525 7 C 2.456010 1.556396 2.565310 2.877207 2.810322 8 H 2.730646 2.213624 3.315530 3.274295 2.632674 9 C 2.812505 2.513907 1.539338 2.422855 3.324963 10 H 3.208580 3.274137 2.200954 2.689417 3.409802 11 H 3.366871 3.687513 1.115577 2.201874 4.115782 12 H 2.201866 1.115269 3.686807 3.378974 2.554877 13 C 2.879121 2.513936 1.544869 2.501690 3.929631 14 H 3.888949 3.281476 2.186735 3.466455 4.895800 15 H 3.280843 3.254502 2.177611 2.777718 4.356613 16 C 2.494994 1.541855 2.517993 2.892726 3.482338 17 H 3.459996 2.178648 3.294923 3.906116 4.347403 18 H 2.772469 2.180612 3.249471 3.286067 3.748441 19 O 3.764338 2.477579 3.532956 4.193203 4.186622 20 O 4.182602 3.511245 2.506802 3.789330 4.782747 21 C 4.771933 3.835621 3.789200 4.759115 5.135917 22 H 5.108659 3.968047 4.055358 5.151634 5.621240 23 H 5.797332 4.906752 4.763978 5.740170 6.070342 6 7 8 9 10 6 H 0.000000 7 C 3.386716 0.000000 8 H 3.483005 1.108896 0.000000 9 C 2.790184 1.576499 2.216265 0.000000 10 H 2.593835 2.216506 2.326731 1.122128 0.000000 11 H 2.564230 3.549409 4.230754 2.206858 2.561491 12 H 4.123873 2.208100 2.558964 3.504527 4.189085 13 C 3.491076 2.991474 4.000248 2.523410 3.508413 14 H 4.357578 3.401904 4.474827 2.790715 3.815058 15 H 3.755776 3.994656 4.941176 3.483542 4.350576 16 C 3.941455 2.547362 3.519366 2.957278 3.979144 17 H 4.911851 2.798748 3.809737 3.385094 4.470262 18 H 4.360038 3.509384 4.366112 3.953884 4.910555 19 O 4.790821 1.463580 2.126159 2.457694 3.207622 20 O 4.224448 2.450456 3.202141 1.521174 2.195690 21 C 5.114088 2.429151 2.832915 2.402745 2.794588 22 H 5.680588 2.828364 3.467702 2.919662 3.577854 23 H 5.980170 3.446402 3.637703 3.345637 3.487092 11 12 13 14 15 11 H 0.000000 12 H 4.801543 0.000000 13 C 2.173771 3.477157 0.000000 14 H 2.500127 4.182891 1.108843 0.000000 15 H 2.485541 4.134070 1.108386 1.784883 0.000000 16 C 3.478707 2.174255 1.534857 2.196274 2.171788 17 H 4.191421 2.496891 2.203415 2.351279 2.922112 18 H 4.128676 2.490991 2.166493 2.913408 2.265270 19 O 4.412963 2.781893 3.505753 3.515025 4.584928 20 O 2.811884 4.392809 2.918836 2.565710 3.933925 21 C 4.304647 4.396821 4.145049 3.867339 5.240194 22 H 4.586966 4.461211 4.022065 3.552856 5.099403 23 H 5.147305 5.408294 5.191404 4.822618 6.271702 16 17 18 19 20 16 C 0.000000 17 H 1.109677 0.000000 18 H 1.108204 1.785586 0.000000 19 O 2.923154 2.579578 3.936417 0.000000 20 O 3.488019 3.493702 4.567249 2.408303 0.000000 21 C 4.176762 3.924998 5.277949 1.774628 1.629416 22 H 3.977091 3.481021 5.048446 1.751540 1.868109 23 H 5.276364 4.967186 6.376565 2.739726 2.453638 21 22 23 21 C 0.000000 22 H 1.038014 0.000000 23 H 1.106369 1.655848 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 1.947868 0.646985 -0.917388 2 6 0 0.864167 1.279213 -0.054584 3 6 0 0.848204 -1.292957 -0.031296 4 6 0 1.942744 -0.712661 -0.907480 5 1 0 2.002784 1.043525 -1.935085 6 1 0 1.991619 -1.126899 -1.917470 7 6 0 -0.489387 0.804260 -0.658470 8 1 0 -0.615977 1.171620 -1.697060 9 6 0 -0.464880 -0.771971 -0.642806 10 1 0 -0.592057 -1.154977 -1.689852 11 1 0 0.869708 -2.407896 -0.000274 12 1 0 0.920334 2.393067 -0.055076 13 6 0 1.002256 -0.759201 1.410228 14 1 0 0.180961 -1.147431 2.046062 15 1 0 1.953637 -1.133784 1.838108 16 6 0 1.018475 0.775490 1.394475 17 1 0 0.209566 1.203551 2.022020 18 1 0 1.981312 1.131170 1.812269 19 8 0 -1.601491 1.243528 0.185530 20 8 0 -1.640607 -1.163858 0.239272 21 6 0 -2.725954 -0.055402 -0.259069 22 1 0 -2.857067 0.159508 0.747955 23 1 0 -3.768996 -0.251352 -0.571671 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9639527 1.0955982 1.0089106 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 383.6314294213 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: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\2\at3815minexopdtex2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999789 -0.010728 0.010585 -0.013989 Ang= -2.36 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) = 0.110171294750 A.U. after 14 cycles NFock= 13 Conv=0.74D-08 -V/T= 1.0030 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 0.012855907 0.024612480 -0.041723709 2 6 0.002397981 -0.020257958 0.017618514 3 6 -0.004601772 0.014541474 0.024192337 4 6 0.024282025 -0.006866447 -0.042433372 5 1 -0.007577227 -0.026192986 0.020825501 6 1 -0.021562567 0.011151474 0.024434310 7 6 0.013145832 0.002454329 0.012982492 8 1 0.007168175 -0.000699639 0.000817669 9 6 0.029935690 0.016932321 -0.006218060 10 1 0.011423390 0.006242936 0.005523121 11 1 0.000367946 -0.001726413 -0.002755829 12 1 -0.001055022 0.001850815 -0.001793352 13 6 -0.000094778 0.003313631 0.003352691 14 1 -0.000976162 -0.001677403 -0.001102689 15 1 0.001215869 0.001784788 -0.001079660 16 6 0.002855197 -0.002365255 0.001739327 17 1 -0.002162224 0.001709602 -0.000201106 18 1 0.002007913 -0.001141867 -0.001659042 19 8 -0.054915959 0.054712105 -0.077221760 20 8 -0.018703560 -0.063473007 -0.088630913 21 6 -0.011470353 -0.006948328 0.137718237 22 1 0.057645369 0.017186740 0.020993170 23 1 -0.042181667 -0.025143394 -0.005377876 ------------------------------------------------------------------- Cartesian Forces: Max 0.137718237 RMS 0.029639078 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.077869878 RMS 0.013831864 Search for a local minimum. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.58D-01 DEPred=-1.67D-01 R= 9.45D-01 TightC=F SS= 1.41D+00 RLast= 9.09D-01 DXNew= 8.4853D-01 2.7268D+00 Trust test= 9.45D-01 RLast= 9.09D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00501 0.00742 0.00814 0.01572 0.02030 Eigenvalues --- 0.02099 0.02320 0.03007 0.03338 0.03701 Eigenvalues --- 0.03741 0.04431 0.04564 0.04660 0.05076 Eigenvalues --- 0.05123 0.05164 0.05289 0.05825 0.06412 Eigenvalues --- 0.07304 0.07658 0.07745 0.07875 0.07921 Eigenvalues --- 0.08374 0.08770 0.09410 0.09534 0.09836 Eigenvalues --- 0.10054 0.11202 0.11727 0.12702 0.13932 Eigenvalues --- 0.15669 0.16577 0.18982 0.20388 0.21078 Eigenvalues --- 0.24436 0.25791 0.26622 0.27426 0.27752 Eigenvalues --- 0.29549 0.29779 0.29853 0.31434 0.31458 Eigenvalues --- 0.31462 0.31571 0.31581 0.31582 0.31582 Eigenvalues --- 0.31582 0.31582 0.31650 0.33348 0.35809 Eigenvalues --- 0.40018 0.64418 0.78044 RFO step: Lambda=-1.01096905D-01 EMin= 5.00666926D-03 Quartic linear search produced a step of 0.78648. Iteration 1 RMS(Cart)= 0.08635835 RMS(Int)= 0.03103660 Iteration 2 RMS(Cart)= 0.02217250 RMS(Int)= 0.01364771 Iteration 3 RMS(Cart)= 0.00879882 RMS(Int)= 0.01144026 Iteration 4 RMS(Cart)= 0.00004935 RMS(Int)= 0.01144017 Iteration 5 RMS(Cart)= 0.00000166 RMS(Int)= 0.01144017 Iteration 6 RMS(Cart)= 0.00000009 RMS(Int)= 0.01144017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87745 -0.00165 -0.00533 -0.00091 -0.00313 2.87432 R2 2.56945 0.01262 -0.12981 0.12943 0.00674 2.57619 R3 2.06661 0.00070 -0.01821 0.01203 -0.00618 2.06043 R4 2.94116 -0.00197 0.00918 0.00291 0.01004 2.95120 R5 2.10755 -0.00199 -0.00585 -0.00252 -0.00837 2.09918 R6 2.91368 0.00143 0.00605 0.00550 0.00944 2.92312 R7 2.86744 0.00267 -0.00414 0.00846 0.00709 2.87453 R8 2.90893 0.00264 0.00095 0.01724 0.01847 2.92740 R9 2.10814 -0.00206 -0.00549 -0.00315 -0.00863 2.09950 R10 2.91938 0.00091 0.00934 0.00251 0.01083 2.93021 R11 2.06496 0.00071 -0.01831 0.01168 -0.00663 2.05833 R12 2.09551 -0.00284 -0.01654 0.00660 -0.00994 2.08557 R13 2.97915 -0.01047 -0.02622 0.03693 -0.00606 2.97309 R14 2.76577 -0.03435 -0.01842 -0.04975 -0.06635 2.69941 R15 2.12052 -0.00960 -0.02274 -0.00147 -0.02421 2.09630 R16 2.87460 -0.04897 -0.03875 -0.05080 -0.09832 2.77629 R17 2.09541 -0.00190 -0.00925 -0.00068 -0.00993 2.08548 R18 2.09455 -0.00141 -0.00927 0.00092 -0.00835 2.08620 R19 2.90046 0.00295 0.00183 0.01463 0.01196 2.91242 R20 2.09698 -0.00221 -0.00935 -0.00112 -0.01046 2.08652 R21 2.09420 -0.00131 -0.00932 0.00124 -0.00808 2.08612 R22 3.35356 -0.07251 -0.17386 -0.30406 -0.46967 2.88389 R23 3.07915 -0.07787 0.02769 -0.14005 -0.09968 2.97947 R24 1.96156 0.05625 0.14432 0.01620 0.16052 2.12208 R25 2.09073 -0.02652 -0.16271 0.00888 -0.15383 1.93691 A1 1.99148 -0.00172 0.02458 -0.00957 0.01267 2.00415 A2 1.99598 0.00641 0.04393 0.02861 0.06050 2.05648 A3 1.94933 0.00923 0.01723 0.07331 0.07726 2.02659 A4 1.84667 -0.00612 -0.02965 -0.01596 -0.04938 1.79729 A5 1.95907 0.00080 0.01551 0.00366 0.02122 1.98029 A6 1.90250 0.00573 0.01003 0.01007 0.02091 1.92341 A7 1.92666 0.00651 0.01399 0.02160 0.03797 1.96463 A8 1.93049 -0.00555 0.00058 -0.02170 -0.01987 1.91062 A9 1.89828 -0.00154 -0.01055 0.00137 -0.01197 1.88631 A10 1.83019 -0.00572 -0.03380 -0.01260 -0.04944 1.78075 A11 1.96532 0.00166 0.01984 0.00352 0.02585 1.99116 A12 1.91213 0.00364 0.00924 0.00488 0.01409 1.92621 A13 1.94523 0.00481 0.01677 0.01731 0.03545 1.98068 A14 1.91644 -0.00304 0.00032 -0.01642 -0.01384 1.90260 A15 1.89382 -0.00146 -0.01259 0.00231 -0.01335 1.88047 A16 1.97072 0.00118 0.02071 0.00056 0.01862 1.98933 A17 1.95214 0.00835 0.01853 0.06955 0.07538 2.02752 A18 2.00534 0.00524 0.04578 0.02572 0.05892 2.06425 A19 1.94077 0.00175 0.01611 0.00392 0.01718 1.95795 A20 1.86266 0.00784 -0.00411 0.02342 0.02362 1.88628 A21 1.92355 0.00312 0.03023 -0.01024 0.02576 1.94931 A22 1.92017 -0.00233 -0.01183 0.00955 -0.00303 1.91714 A23 1.93257 -0.00107 -0.03216 -0.00129 -0.02718 1.90539 A24 1.88196 -0.00938 0.00312 -0.02537 -0.03779 1.84417 A25 1.93435 -0.00006 0.00771 -0.00014 0.00764 1.94199 A26 1.93032 0.00524 0.02214 0.00979 0.02797 1.95829 A27 1.91958 0.00211 0.01633 -0.02112 0.01365 1.93323 A28 1.90734 -0.00123 -0.01106 0.00755 0.00239 1.90973 A29 1.82484 -0.00243 -0.03023 0.01042 -0.04300 1.78185 A30 1.94501 -0.00413 -0.00659 -0.00651 -0.01386 1.93115 A31 1.91796 -0.00122 0.00178 -0.00806 -0.00655 1.91141 A32 1.90609 0.00010 -0.00046 -0.00284 -0.00351 1.90257 A33 1.91446 0.00114 -0.00287 0.01530 0.01315 1.92761 A34 1.87137 0.00003 -0.00166 0.00007 -0.00149 1.86988 A35 1.94314 0.00011 0.00684 -0.00599 -0.00077 1.94236 A36 1.91008 -0.00020 -0.00370 0.00114 -0.00133 1.90875 A37 1.91267 0.00172 -0.00457 0.01799 0.01295 1.92562 A38 1.90976 0.00045 0.00230 -0.00359 -0.00103 1.90872 A39 1.91390 -0.00175 0.00000 -0.00808 -0.00809 1.90580 A40 1.95218 -0.00169 0.00778 -0.01120 -0.00484 1.94734 A41 1.90311 0.00110 -0.00366 0.00422 0.00227 1.90538 A42 1.87164 0.00009 -0.00183 0.00009 -0.00184 1.86980 A43 1.68838 0.01705 0.18108 0.03986 0.21104 1.89942 A44 1.73375 0.01993 0.18665 -0.00875 0.14837 1.88212 A45 1.57004 0.01789 -0.00316 0.12713 0.06877 1.63881 A46 1.25081 0.03392 0.13588 0.10802 0.25567 1.50647 A47 2.49441 -0.00752 0.04537 -0.06643 -0.08876 2.40566 A48 1.49901 0.02525 0.28893 0.01266 0.29380 1.79281 A49 2.20669 -0.00224 0.07441 -0.02836 -0.03153 2.17516 A50 1.76369 -0.00596 -0.07227 0.05428 -0.02805 1.73565 D1 -1.07628 0.00143 -0.00668 0.00357 -0.00408 -1.08036 D2 3.10439 -0.00306 -0.01397 -0.01466 -0.03015 3.07425 D3 1.00021 -0.00552 -0.01714 -0.02557 -0.04381 0.95640 D4 1.19817 0.01950 0.07591 0.12947 0.20743 1.40560 D5 -0.90434 0.01501 0.06863 0.11124 0.18136 -0.72298 D6 -3.00852 0.01255 0.06546 0.10034 0.16770 -2.84082 D7 0.00026 0.00051 0.00121 0.00131 0.00306 0.00332 D8 2.29444 0.01666 0.09506 0.10208 0.20067 2.49511 D9 -2.29703 -0.01589 -0.09383 -0.10068 -0.19717 -2.49420 D10 -0.00285 0.00027 0.00002 0.00008 0.00044 -0.00241 D11 -1.09563 -0.00055 -0.00668 -0.01526 -0.02050 -1.11613 D12 0.99863 0.00249 -0.01433 0.01313 0.00137 1.00000 D13 3.03761 -0.00259 0.00251 -0.00912 -0.01631 3.02131 D14 1.02787 0.00034 0.00209 -0.00846 -0.00489 1.02298 D15 3.12213 0.00337 -0.00556 0.01992 0.01698 3.13911 D16 -1.12207 -0.00170 0.01128 -0.00233 -0.00069 -1.12276 D17 3.12967 -0.00095 -0.00159 -0.00676 -0.00845 3.12122 D18 -1.05925 0.00209 -0.00925 0.02163 0.01342 -1.04584 D19 0.97973 -0.00299 0.00760 -0.00062 -0.00426 0.97547 D20 -0.95982 0.00343 0.03198 0.01028 0.04141 -0.91842 D21 -3.10625 0.00412 0.02377 0.01485 0.03965 -3.06660 D22 1.12860 0.00476 0.02465 0.02154 0.04713 1.17573 D23 1.06359 -0.00376 0.00237 -0.01540 -0.01719 1.04639 D24 -1.08284 -0.00307 -0.00584 -0.01083 -0.01895 -1.10179 D25 -3.13118 -0.00242 -0.00496 -0.00414 -0.01147 3.14054 D26 -3.10094 -0.00017 0.01327 -0.00137 0.00960 -3.09134 D27 1.03582 0.00052 0.00506 0.00321 0.00784 1.04367 D28 -1.01252 0.00117 0.00594 0.00990 0.01533 -0.99719 D29 1.05646 -0.00010 0.00376 -0.00129 0.00499 1.06144 D30 -1.21097 -0.01825 -0.07726 -0.12672 -0.20480 -1.41577 D31 -3.10864 0.00299 0.01403 0.01366 0.02998 -3.07866 D32 0.90712 -0.01516 -0.06699 -0.11177 -0.17980 0.72731 D33 -0.99940 0.00477 0.01725 0.02232 0.04071 -0.95869 D34 3.01636 -0.01338 -0.06377 -0.10311 -0.16907 2.84729 D35 -1.02609 -0.00070 0.00466 -0.00110 -0.00175 -1.02784 D36 1.09210 0.00125 0.01035 0.01494 0.02631 1.11840 D37 -3.03528 0.00105 0.02729 -0.00123 0.03817 -2.99711 D38 3.12587 -0.00179 -0.00792 -0.00712 -0.02073 3.10514 D39 -1.03913 0.00016 -0.00224 0.00893 0.00733 -1.03180 D40 1.11667 -0.00004 0.01470 -0.00725 0.01920 1.13587 D41 1.02683 -0.00104 -0.00318 -0.01028 -0.01740 1.00943 D42 -3.13817 0.00090 0.00251 0.00577 0.01066 -3.12751 D43 -0.98236 0.00071 0.01944 -0.01040 0.02252 -0.95984 D44 3.10184 -0.00411 -0.02461 -0.01376 -0.03889 3.06295 D45 -1.13312 -0.00472 -0.02585 -0.02001 -0.04648 -1.17960 D46 0.96014 -0.00421 -0.03243 -0.01106 -0.04226 0.91789 D47 1.10065 0.00241 0.01060 0.00776 0.02000 1.12065 D48 -3.13431 0.00180 0.00935 0.00150 0.01240 -3.12191 D49 -1.04104 0.00231 0.00277 0.01046 0.01663 -1.02442 D50 -1.02931 -0.00070 -0.00230 -0.00482 -0.00654 -1.03585 D51 1.01891 -0.00130 -0.00354 -0.01108 -0.01413 1.00478 D52 3.11218 -0.00079 -0.01012 -0.00212 -0.00991 3.10227 D53 0.01443 0.00024 0.00613 -0.00397 0.00367 0.01810 D54 -2.11723 -0.00547 -0.01922 -0.02119 -0.03853 -2.15576 D55 2.08199 0.00131 0.01212 -0.02302 -0.00097 2.08101 D56 2.12191 0.00575 0.01637 0.02028 0.03744 2.15936 D57 -0.00975 0.00004 -0.00898 0.00306 -0.00476 -0.01450 D58 -2.09372 0.00682 0.02236 0.00123 0.03280 -2.06092 D59 -2.05196 -0.00271 -0.02854 0.00873 -0.01883 -2.07080 D60 2.09956 -0.00842 -0.05389 -0.00849 -0.06103 2.03853 D61 0.01559 -0.00165 -0.02255 -0.01032 -0.02347 -0.00789 D62 -2.67207 0.01518 0.05142 0.05575 0.11567 -2.55639 D63 1.45640 0.01152 0.03135 0.05879 0.09499 1.55139 D64 -0.64513 0.02089 0.06400 0.06379 0.13561 -0.50952 D65 2.77130 -0.01791 -0.09923 -0.10539 -0.20048 2.57082 D66 0.69373 -0.01753 -0.09988 -0.10053 -0.19205 0.50168 D67 -1.36468 -0.01258 -0.06443 -0.11228 -0.16460 -1.52928 D68 0.00790 -0.00116 0.00066 -0.00383 -0.00326 0.00465 D69 2.12901 -0.00053 0.00558 -0.00342 0.00113 2.13014 D70 -2.08712 -0.00074 0.00572 -0.00741 -0.00263 -2.08976 D71 -2.11880 -0.00048 -0.00416 -0.00011 -0.00346 -2.12227 D72 0.00230 0.00016 0.00076 0.00030 0.00093 0.00323 D73 2.06936 -0.00005 0.00090 -0.00369 -0.00284 2.06652 D74 2.09873 -0.00046 -0.00398 0.00274 -0.00031 2.09842 D75 -2.06335 0.00018 0.00095 0.00316 0.00408 -2.05926 D76 0.00371 -0.00003 0.00108 -0.00084 0.00031 0.00402 D77 1.00325 -0.02270 -0.21255 -0.05209 -0.24431 0.75894 D78 2.49866 -0.00121 0.12582 -0.07837 0.04958 2.54824 D79 -2.31744 0.03834 0.15397 0.19393 0.32803 -1.98941 D80 -1.00029 0.01972 0.16329 0.06721 0.23912 -0.76116 D81 -2.25029 -0.01353 -0.01838 -0.03181 -0.03097 -2.28127 D82 2.27521 -0.02458 -0.10255 -0.10683 -0.21271 2.06250 Item Value Threshold Converged? Maximum Force 0.077870 0.000450 NO RMS Force 0.013832 0.000300 NO Maximum Displacement 0.471043 0.001800 NO RMS Displacement 0.092739 0.001200 NO Predicted change in Energy=-1.215714D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.878889 -0.164043 -0.152446 2 6 0 -1.360809 -0.258129 -0.142587 3 6 0 -2.305715 2.172096 0.115638 4 6 0 -3.375104 1.098347 -0.015972 5 1 0 -3.425400 -0.824293 -0.826409 6 1 0 -4.268744 1.328384 -0.594671 7 6 0 -0.949223 0.582307 -1.392866 8 1 0 -1.315198 0.136241 -2.333664 9 6 0 -1.539713 2.030704 -1.223393 10 1 0 -2.176671 2.274043 -2.098409 11 1 0 -2.707450 3.193112 0.290209 12 1 0 -0.982053 -1.301468 -0.186785 13 6 0 -1.344726 1.836049 1.285222 14 1 0 -0.529126 2.578801 1.317269 15 1 0 -1.896060 1.917037 2.238227 16 6 0 -0.792753 0.405043 1.134228 17 1 0 0.310499 0.397944 1.090553 18 1 0 -1.087171 -0.191867 2.014950 19 8 0 0.467072 0.750194 -1.473141 20 8 0 -0.326451 2.859180 -1.219436 21 6 0 0.767313 2.117968 -2.079766 22 1 0 1.666450 2.138297 -1.407327 23 1 0 1.188570 2.493701 -2.935291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521025 0.000000 3 C 2.420318 2.620214 0.000000 4 C 1.363261 2.431757 1.521135 0.000000 5 H 1.090335 2.247375 3.334590 2.087074 0.000000 6 H 2.086767 3.343275 2.251637 1.089221 2.323564 7 C 2.412321 1.561709 2.577418 2.836730 2.903593 8 H 2.700558 2.226753 3.335402 3.246622 2.765393 9 C 2.785181 2.537500 1.549114 2.386591 3.444476 10 H 3.197521 3.301934 2.220146 2.674891 3.574491 11 H 3.390550 3.729856 1.111009 2.219809 4.231056 12 H 2.211991 1.110840 3.729502 3.393373 2.570362 13 C 2.901881 2.534655 1.550599 2.521854 3.983166 14 H 3.899313 3.297127 2.183025 3.474028 4.956290 15 H 3.318458 3.268962 2.176754 2.817666 4.386999 16 C 2.516219 1.546849 2.539499 2.910699 3.505167 17 H 3.468872 2.178150 3.307968 3.911347 4.373277 18 H 2.812230 2.175829 3.268112 3.320231 3.733711 19 O 3.711539 2.475529 3.497767 4.123939 4.248366 20 O 4.097961 3.456460 2.484350 3.720638 4.829692 21 C 4.713483 3.731943 3.777066 4.739039 5.273200 22 H 5.247438 4.062847 4.254252 5.332413 5.919573 23 H 5.599291 4.676655 4.649906 5.594333 6.061781 6 7 8 9 10 6 H 0.000000 7 C 3.494705 0.000000 8 H 3.628875 1.103637 0.000000 9 C 2.887239 1.573294 2.207283 0.000000 10 H 2.744497 2.205990 2.316825 1.109316 0.000000 11 H 2.588023 3.569371 4.262340 2.237363 2.613792 12 H 4.229046 2.237033 2.605203 3.533965 4.226783 13 C 3.513062 2.983362 3.998320 2.523700 3.511827 14 H 4.382214 3.392242 4.462435 2.788667 3.804489 15 H 3.741851 3.982818 4.940731 3.481769 4.360344 16 C 3.990509 2.538132 3.517312 2.959578 3.982252 17 H 4.967410 2.790746 3.799559 3.382830 4.458166 18 H 4.386763 3.497369 4.366933 3.953667 4.918073 19 O 4.851182 1.428469 2.072179 2.393589 3.114876 20 O 4.274966 2.366870 3.103792 1.469147 2.130327 21 C 5.309502 2.403452 2.885924 2.462389 2.948177 22 H 6.045072 3.043527 3.708983 3.213237 3.907122 23 H 6.051342 3.256173 3.491193 3.253996 3.474690 11 12 13 14 15 11 H 0.000000 12 H 4.837951 0.000000 13 C 2.165338 3.484587 0.000000 14 H 2.485423 4.186145 1.103590 0.000000 15 H 2.466068 4.132175 1.103968 1.776120 0.000000 16 C 3.485938 2.166355 1.541184 2.197322 2.173068 17 H 4.190648 2.488029 2.201320 2.347872 2.914395 18 H 4.130148 2.467773 2.170548 2.911146 2.269720 19 O 4.376625 2.822055 3.474228 3.481753 4.551941 20 O 2.838960 4.336724 2.890847 2.560188 3.912383 21 C 4.341278 4.282079 3.982880 3.665102 5.077301 22 H 4.808873 4.509576 4.050723 3.526758 5.102009 23 H 5.106075 5.164223 4.966168 4.587155 6.050849 16 17 18 19 20 16 C 0.000000 17 H 1.104139 0.000000 18 H 1.103927 1.776476 0.000000 19 O 2.916276 2.592514 3.933184 0.000000 20 O 3.432195 3.435031 4.510969 2.267569 0.000000 21 C 3.962029 3.635669 5.053825 1.526087 1.576668 22 H 3.938445 3.332692 4.972331 1.835665 2.127588 23 H 4.984889 4.622838 6.074221 2.387102 2.317978 21 22 23 21 C 0.000000 22 H 1.122959 0.000000 23 H 1.024967 1.639926 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 1.935454 0.717543 -0.846027 2 6 0 0.820114 1.315808 -0.002454 3 6 0 0.889783 -1.303412 -0.021252 4 6 0 1.977043 -0.645041 -0.856873 5 1 0 2.185272 1.212819 -1.784708 6 1 0 2.253497 -1.109675 -1.802436 7 6 0 -0.471470 0.778389 -0.696663 8 1 0 -0.578976 1.157530 -1.727541 9 6 0 -0.400430 -0.793241 -0.710332 10 1 0 -0.490162 -1.157438 -1.754310 11 1 0 0.959928 -2.411343 0.022448 12 1 0 0.848216 2.425264 0.045325 13 6 0 0.930100 -0.769607 1.434009 14 1 0 0.087178 -1.194214 2.005938 15 1 0 1.859441 -1.116363 1.918602 16 6 0 0.893028 0.771102 1.443478 17 1 0 0.033799 1.152994 2.022277 18 1 0 1.807846 1.152745 1.929392 19 8 0 -1.645895 1.104887 0.048084 20 8 0 -1.588819 -1.161849 0.070854 21 6 0 -2.661995 -0.021925 -0.115560 22 1 0 -2.971419 0.201480 0.940557 23 1 0 -3.586668 -0.155800 -0.537001 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9911048 1.1177565 1.0342086 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 385.7211544007 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: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\2\at3815minexopdtex2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999758 -0.008478 0.017117 -0.010930 Ang= -2.52 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) = -0.153639063275E-01 A.U. after 14 cycles NFock= 13 Conv=0.32D-08 -V/T= 0.9996 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 0.002133578 0.026393892 -0.029042652 2 6 0.002572083 -0.006012292 0.010220200 3 6 0.000449699 0.000890220 0.014465230 4 6 0.019156021 -0.013325847 -0.031996547 5 1 -0.001243965 -0.015731718 0.019513230 6 1 -0.010337955 0.007213625 0.021978126 7 6 -0.012715054 0.001116565 0.001961974 8 1 0.002372869 -0.004085529 -0.000949396 9 6 0.025137012 0.004216411 -0.008816819 10 1 0.004282662 0.006945753 0.002490638 11 1 -0.000755193 -0.001727086 -0.005309769 12 1 -0.001624238 0.001363842 -0.004178138 13 6 -0.003324253 -0.002022238 -0.000023648 14 1 0.001087178 -0.000251110 -0.001369134 15 1 0.000050962 0.001463469 0.000588385 16 6 -0.003120932 0.000092973 -0.000151210 17 1 0.000209007 0.001639648 -0.000670383 18 1 0.001082778 -0.001470373 0.000280578 19 8 0.001747228 0.019278681 -0.046601065 20 8 0.021326746 -0.015223019 -0.049358473 21 6 -0.027628024 -0.023887159 0.138317727 22 1 0.005987796 0.019116733 0.004134786 23 1 -0.026846004 -0.005995441 -0.035483639 ------------------------------------------------------------------- Cartesian Forces: Max 0.138317727 RMS 0.022325721 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.061758522 RMS 0.009289486 Search for a local minimum. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -1.26D-01 DEPred=-1.22D-01 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 1.14D+00 DXNew= 1.4270D+00 3.4237D+00 Trust test= 1.03D+00 RLast= 1.14D+00 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00500 0.00689 0.00786 0.01210 0.01688 Eigenvalues --- 0.01728 0.02043 0.02931 0.03297 0.03579 Eigenvalues --- 0.03688 0.04260 0.04480 0.04548 0.05029 Eigenvalues --- 0.05128 0.05170 0.05212 0.05957 0.06672 Eigenvalues --- 0.07507 0.07580 0.07775 0.07993 0.08031 Eigenvalues --- 0.08179 0.08777 0.09124 0.10012 0.10449 Eigenvalues --- 0.11034 0.11292 0.11872 0.13341 0.14096 Eigenvalues --- 0.14641 0.16613 0.19188 0.20609 0.23829 Eigenvalues --- 0.25747 0.26514 0.26528 0.27358 0.27747 Eigenvalues --- 0.29661 0.29855 0.29932 0.31426 0.31461 Eigenvalues --- 0.31466 0.31568 0.31581 0.31582 0.31582 Eigenvalues --- 0.31582 0.31597 0.31761 0.33091 0.36584 Eigenvalues --- 0.41351 0.54516 0.78220 RFO step: Lambda=-4.92130989D-02 EMin= 5.00413342D-03 Quartic linear search produced a step of 0.57431. Iteration 1 RMS(Cart)= 0.07270877 RMS(Int)= 0.02043398 Iteration 2 RMS(Cart)= 0.01844881 RMS(Int)= 0.01165165 Iteration 3 RMS(Cart)= 0.00050026 RMS(Int)= 0.01164149 Iteration 4 RMS(Cart)= 0.00001494 RMS(Int)= 0.01164148 Iteration 5 RMS(Cart)= 0.00000082 RMS(Int)= 0.01164148 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87432 -0.00345 -0.00179 -0.01590 -0.01545 2.85887 R2 2.57619 -0.00390 0.00387 -0.06998 -0.06018 2.51601 R3 2.06043 -0.00191 -0.00355 -0.01140 -0.01494 2.04549 R4 2.95120 -0.00651 0.00577 -0.01391 -0.00893 2.94227 R5 2.09918 -0.00167 -0.00481 -0.00342 -0.00822 2.09096 R6 2.92312 -0.00167 0.00542 -0.00600 -0.00270 2.92042 R7 2.87453 -0.00095 0.00407 -0.01640 -0.00951 2.86501 R8 2.92740 -0.00086 0.01061 -0.00524 0.00615 2.93355 R9 2.09950 -0.00215 -0.00496 -0.00516 -0.01011 2.08939 R10 2.93021 -0.00314 0.00622 -0.01127 -0.00709 2.92312 R11 2.05833 -0.00167 -0.00381 -0.01054 -0.01435 2.04398 R12 2.08557 0.00167 -0.00571 0.01029 0.00458 2.09015 R13 2.97309 -0.00304 -0.00348 0.02901 0.00953 2.98262 R14 2.69941 -0.00672 -0.03811 0.03567 -0.00590 2.69351 R15 2.09630 -0.00290 -0.01391 0.00371 -0.01019 2.08611 R16 2.77629 -0.01954 -0.05646 0.00302 -0.05740 2.71889 R17 2.08548 0.00059 -0.00570 0.00451 -0.00119 2.08430 R18 2.08620 0.00059 -0.00479 0.00369 -0.00110 2.08509 R19 2.91242 -0.00288 0.00687 -0.01225 -0.01130 2.90111 R20 2.08652 0.00022 -0.00601 0.00377 -0.00224 2.08428 R21 2.08612 0.00073 -0.00464 0.00404 -0.00060 2.08552 R22 2.88389 -0.03934 -0.26974 -0.05445 -0.31309 2.57079 R23 2.97947 -0.06176 -0.05725 -0.07929 -0.12279 2.85668 R24 2.12208 0.00762 0.09219 -0.01699 0.07520 2.19728 R25 1.93691 0.01639 -0.08835 0.13879 0.05044 1.98735 A1 2.00415 -0.00092 0.00728 0.00551 0.00975 2.01390 A2 2.05648 0.00112 0.03474 0.01101 0.03079 2.08727 A3 2.02659 0.00632 0.04437 0.03317 0.06354 2.09013 A4 1.79729 -0.00103 -0.02836 0.01395 -0.01749 1.77980 A5 1.98029 0.00058 0.01219 -0.00113 0.01250 1.99279 A6 1.92341 0.00089 0.01201 -0.00969 0.00369 1.92711 A7 1.96463 0.00246 0.02181 -0.00606 0.01709 1.98173 A8 1.91062 -0.00313 -0.01141 -0.00432 -0.01381 1.89681 A9 1.88631 0.00005 -0.00687 0.00669 -0.00325 1.88306 A10 1.78075 0.00058 -0.02839 0.02324 -0.00751 1.77324 A11 1.99116 0.00031 0.01484 -0.00738 0.00874 1.99991 A12 1.92621 -0.00077 0.00809 -0.01096 -0.00173 1.92448 A13 1.98068 0.00010 0.02036 -0.01368 0.00728 1.98796 A14 1.90260 -0.00098 -0.00795 -0.00150 -0.00706 1.89554 A15 1.88047 0.00064 -0.00767 0.00992 -0.00071 1.87976 A16 1.98933 0.00252 0.01069 0.01282 0.02073 2.01006 A17 2.02752 0.00519 0.04329 0.03189 0.06083 2.08836 A18 2.06425 -0.00060 0.03384 0.00744 0.02539 2.08964 A19 1.95795 0.00111 0.00987 0.00168 0.00721 1.96516 A20 1.88628 0.00558 0.01357 0.00142 0.01775 1.90403 A21 1.94931 -0.00183 0.01479 -0.03040 -0.01170 1.93761 A22 1.91714 -0.00161 -0.00174 0.00698 0.00842 1.92556 A23 1.90539 0.00246 -0.01561 0.01796 0.00961 1.91499 A24 1.84417 -0.00617 -0.02170 0.00261 -0.03382 1.81035 A25 1.94199 -0.00423 0.00439 -0.02244 -0.01789 1.92410 A26 1.95829 0.00471 0.01606 0.00455 0.01604 1.97433 A27 1.93323 -0.00077 0.00784 -0.01704 0.00455 1.93778 A28 1.90973 -0.00155 0.00137 0.00102 0.00878 1.91852 A29 1.78185 0.00724 -0.02469 0.06113 0.01932 1.80117 A30 1.93115 -0.00544 -0.00796 -0.02313 -0.03110 1.90005 A31 1.91141 -0.00107 -0.00376 -0.00149 -0.00526 1.90615 A32 1.90257 0.00060 -0.00202 0.00293 0.00096 1.90353 A33 1.92761 0.00028 0.00755 -0.00421 0.00327 1.93088 A34 1.86988 0.00014 -0.00086 0.00194 0.00104 1.87092 A35 1.94236 0.00060 -0.00044 0.00056 -0.00131 1.94105 A36 1.90875 -0.00055 -0.00076 0.00055 0.00127 1.91002 A37 1.92562 0.00082 0.00743 -0.00199 0.00529 1.93090 A38 1.90872 0.00053 -0.00059 0.00110 0.00071 1.90943 A39 1.90580 -0.00106 -0.00465 0.00069 -0.00406 1.90174 A40 1.94734 -0.00116 -0.00278 -0.00278 -0.00714 1.94019 A41 1.90538 0.00068 0.00131 0.00167 0.00468 1.91006 A42 1.86980 0.00015 -0.00106 0.00147 0.00037 1.87017 A43 1.89942 -0.01293 0.12120 -0.06874 0.05444 1.95385 A44 1.88212 -0.00977 0.08521 -0.07480 -0.00168 1.88044 A45 1.63881 0.03408 0.03950 0.15387 0.15380 1.79261 A46 1.50647 0.02108 0.14683 0.08885 0.22600 1.73248 A47 2.40566 -0.02730 -0.05097 -0.14520 -0.24399 2.16167 A48 1.79281 -0.00261 0.16873 -0.02598 0.12108 1.91389 A49 2.17516 -0.01765 -0.01811 -0.06876 -0.16255 2.01261 A50 1.73565 0.00911 -0.01611 0.07573 0.08818 1.82383 D1 -1.08036 0.00195 -0.00234 0.00644 0.00283 -1.07753 D2 3.07425 -0.00069 -0.01731 0.00529 -0.01320 3.06105 D3 0.95640 -0.00181 -0.02516 0.00452 -0.02055 0.93586 D4 1.40560 0.01381 0.11913 0.09129 0.21036 1.61596 D5 -0.72298 0.01117 0.10416 0.09015 0.19433 -0.52865 D6 -2.84082 0.01005 0.09631 0.08937 0.18698 -2.65384 D7 0.00332 0.00033 0.00176 -0.00039 0.00144 0.00476 D8 2.49511 0.00995 0.11525 0.07480 0.19561 2.69072 D9 -2.49420 -0.00937 -0.11324 -0.07539 -0.19374 -2.68794 D10 -0.00241 0.00025 0.00025 -0.00019 0.00043 -0.00198 D11 -1.11613 -0.00154 -0.01177 -0.01697 -0.02882 -1.14495 D12 1.00000 0.00091 0.00079 -0.00624 -0.00109 0.99891 D13 3.02131 -0.00423 -0.00936 -0.01910 -0.03795 2.98336 D14 1.02298 -0.00017 -0.00281 -0.01267 -0.01581 1.00717 D15 3.13911 0.00228 0.00975 -0.00194 0.01192 -3.13216 D16 -1.12276 -0.00286 -0.00040 -0.01480 -0.02494 -1.14770 D17 3.12122 -0.00066 -0.00485 -0.01113 -0.01843 3.10279 D18 -1.04584 0.00179 0.00771 -0.00040 0.00930 -1.03654 D19 0.97547 -0.00334 -0.00244 -0.01326 -0.02756 0.94791 D20 -0.91842 0.00136 0.02378 0.00278 0.02481 -0.89361 D21 -3.06660 0.00192 0.02277 0.00684 0.02981 -3.03679 D22 1.17573 0.00204 0.02707 0.00404 0.03128 1.20701 D23 1.04639 -0.00109 -0.00987 0.01186 -0.00144 1.04495 D24 -1.10179 -0.00053 -0.01088 0.01592 0.00356 -1.09823 D25 3.14054 -0.00041 -0.00659 0.01313 0.00503 -3.13761 D26 -3.09134 0.00003 0.00551 0.00598 0.00895 -3.08238 D27 1.04367 0.00059 0.00450 0.01004 0.01395 1.05762 D28 -0.99719 0.00071 0.00880 0.00725 0.01542 -0.98177 D29 1.06144 -0.00015 0.00286 -0.00083 0.00410 1.06554 D30 -1.41577 -0.01231 -0.11762 -0.08746 -0.20429 -1.62006 D31 -3.07866 0.00052 0.01722 -0.00599 0.01270 -3.06596 D32 0.72731 -0.01164 -0.10326 -0.09263 -0.19569 0.53163 D33 -0.95869 0.00100 0.02338 -0.00652 0.01669 -0.94200 D34 2.84729 -0.01117 -0.09710 -0.09315 -0.19170 2.65559 D35 -1.02784 0.00330 -0.00101 0.02626 0.02080 -1.00705 D36 1.11840 0.00159 0.01511 0.01433 0.03054 1.14894 D37 -2.99711 -0.00263 0.02192 -0.02535 0.00504 -2.99208 D38 3.10514 0.00249 -0.01190 0.02731 0.01119 3.11633 D39 -1.03180 0.00078 0.00421 0.01538 0.02093 -1.01087 D40 1.13587 -0.00344 0.01102 -0.02431 -0.00457 1.13130 D41 1.00943 0.00230 -0.00999 0.02466 0.01235 1.02177 D42 -3.12751 0.00059 0.00612 0.01273 0.02209 -3.10542 D43 -0.95984 -0.00363 0.01293 -0.02695 -0.00341 -0.96326 D44 3.06295 -0.00141 -0.02233 -0.00406 -0.02625 3.03670 D45 -1.17960 -0.00150 -0.02670 -0.00090 -0.02743 -1.20703 D46 0.91789 -0.00163 -0.02427 -0.00096 -0.02322 0.89466 D47 1.12065 -0.00117 0.01148 -0.02514 -0.01279 1.10786 D48 -3.12191 -0.00126 0.00712 -0.02199 -0.01397 -3.13588 D49 -1.02442 -0.00139 0.00955 -0.02204 -0.00977 -1.03418 D50 -1.03585 -0.00109 -0.00375 -0.01371 -0.01692 -1.05277 D51 1.00478 -0.00118 -0.00811 -0.01055 -0.01810 0.98668 D52 3.10227 -0.00131 -0.00569 -0.01061 -0.01390 3.08838 D53 0.01810 -0.00164 0.00211 -0.01277 -0.01051 0.00759 D54 -2.15576 -0.00362 -0.02213 -0.00370 -0.02473 -2.18049 D55 2.08101 -0.00042 -0.00056 -0.00871 -0.00278 2.07824 D56 2.15936 0.00229 0.02150 -0.00547 0.01560 2.17496 D57 -0.01450 0.00032 -0.00273 0.00360 0.00138 -0.01312 D58 -2.06092 0.00351 0.01884 -0.00142 0.02334 -2.03758 D59 -2.07080 0.00096 -0.01082 0.02064 0.01238 -2.05842 D60 2.03853 -0.00102 -0.03505 0.02971 -0.00185 2.03668 D61 -0.00789 0.00218 -0.01348 0.02469 0.02011 0.01222 D62 -2.55639 0.01270 0.06643 0.06849 0.13172 -2.42467 D63 1.55139 0.01077 0.05456 0.07454 0.12375 1.67515 D64 -0.50952 0.01477 0.07789 0.05590 0.12751 -0.38201 D65 2.57082 -0.01456 -0.11514 -0.09133 -0.19623 2.37458 D66 0.50168 -0.01327 -0.11030 -0.09115 -0.18820 0.31348 D67 -1.52928 -0.01299 -0.09453 -0.11468 -0.19481 -1.72409 D68 0.00465 -0.00116 -0.00187 -0.00281 -0.00479 -0.00015 D69 2.13014 -0.00071 0.00065 -0.00469 -0.00510 2.12504 D70 -2.08976 -0.00079 -0.00151 -0.00349 -0.00603 -2.09579 D71 -2.12227 -0.00040 -0.00199 0.00161 0.00053 -2.12173 D72 0.00323 0.00005 0.00053 -0.00026 0.00022 0.00345 D73 2.06652 -0.00003 -0.00163 0.00093 -0.00070 2.06581 D74 2.09842 -0.00060 -0.00018 -0.00146 -0.00076 2.09767 D75 -2.05926 -0.00015 0.00235 -0.00334 -0.00107 -2.06033 D76 0.00402 -0.00023 0.00018 -0.00214 -0.00199 0.00203 D77 0.75894 -0.00639 -0.14031 -0.04420 -0.18670 0.57224 D78 2.54824 -0.00957 0.02847 -0.07317 -0.00870 2.53954 D79 -1.98941 0.02392 0.18839 0.11987 0.24433 -1.74508 D80 -0.76116 0.00758 0.13733 0.06854 0.21528 -0.54588 D81 -2.28127 -0.02151 -0.01779 -0.05546 -0.09408 -2.37535 D82 2.06250 -0.02237 -0.12216 -0.09874 -0.20687 1.85563 Item Value Threshold Converged? Maximum Force 0.061759 0.000450 NO RMS Force 0.009289 0.000300 NO Maximum Displacement 0.420951 0.001800 NO RMS Displacement 0.074265 0.001200 NO Predicted change in Energy=-6.884366D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.865929 -0.143107 -0.196573 2 6 0 -1.357310 -0.255667 -0.186016 3 6 0 -2.301181 2.178761 0.082867 4 6 0 -3.347312 1.090371 -0.057050 5 1 0 -3.454482 -0.894997 -0.706390 6 1 0 -4.323018 1.332378 -0.456234 7 6 0 -0.961310 0.593329 -1.429632 8 1 0 -1.313360 0.147049 -2.378456 9 6 0 -1.538031 2.053056 -1.263108 10 1 0 -2.157294 2.315002 -2.138633 11 1 0 -2.710164 3.188176 0.273373 12 1 0 -0.980155 -1.295261 -0.222260 13 6 0 -1.327132 1.840594 1.235951 14 1 0 -0.512950 2.584458 1.253280 15 1 0 -1.863785 1.921924 2.196599 16 6 0 -0.775408 0.416695 1.077961 17 1 0 0.325837 0.420838 1.016759 18 1 0 -1.049984 -0.183801 1.962248 19 8 0 0.449122 0.791270 -1.485385 20 8 0 -0.357224 2.875103 -1.265777 21 6 0 0.770225 2.059927 -1.857009 22 1 0 1.732469 2.203610 -1.220273 23 1 0 1.057021 2.329938 -2.832113 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512849 0.000000 3 C 2.405846 2.624811 0.000000 4 C 1.331414 2.405943 1.516100 0.000000 5 H 1.082426 2.253367 3.376539 2.091605 0.000000 6 H 2.089878 3.374956 2.257170 1.081627 2.403775 7 C 2.385445 1.556982 2.568366 2.797149 2.992340 8 H 2.693561 2.229552 3.340921 3.227343 2.909651 9 C 2.779198 2.554015 1.552369 2.377991 3.560019 10 H 3.211862 3.325812 2.230319 2.692369 3.746747 11 H 3.367871 3.728445 1.105657 2.217188 4.264533 12 H 2.210037 1.106488 3.729215 3.364814 2.552819 13 C 2.890517 2.533221 1.546846 2.513129 3.972627 14 H 3.883064 3.294059 2.175368 3.461628 4.959790 15 H 3.316009 3.267304 2.173740 2.823344 4.346574 16 C 2.511591 1.545418 2.534379 2.890810 3.475900 17 H 3.460863 2.176535 3.296009 3.885018 4.357920 18 H 2.821316 2.171325 3.267915 3.313427 3.661835 19 O 3.677453 2.459194 3.456691 4.067249 4.323014 20 O 4.067724 3.459447 2.466313 3.686043 4.911168 21 C 4.564210 3.560982 3.634663 4.597173 5.282390 22 H 5.263108 4.082213 4.239001 5.328843 6.063819 23 H 5.334000 4.417712 4.449437 5.351229 5.939071 6 7 8 9 10 6 H 0.000000 7 C 3.576979 0.000000 8 H 3.762710 1.106061 0.000000 9 C 2.987738 1.578335 2.219761 0.000000 10 H 2.913139 2.212966 2.338752 1.103922 0.000000 11 H 2.564684 3.562576 4.269860 2.241243 2.624094 12 H 4.258400 2.241624 2.615428 3.550468 4.253486 13 C 3.478089 2.965608 3.991518 2.516926 3.507427 14 H 4.359674 3.370999 4.446473 2.768644 3.779093 15 H 3.665094 3.966003 4.938044 3.477483 4.362900 16 C 3.972124 2.520671 3.508406 2.956329 3.982418 17 H 4.961095 2.769716 3.780133 3.366888 4.439627 18 H 4.342880 3.480897 4.361254 3.955331 4.928222 19 O 4.911748 1.425345 2.078205 2.364379 3.088996 20 O 4.331614 2.366064 3.097503 1.438774 2.077460 21 C 5.332224 2.309063 2.876166 2.383445 2.952073 22 H 6.165365 3.145359 3.853298 3.274244 3.998256 23 H 5.965295 3.009389 3.254153 3.045116 3.288306 11 12 13 14 15 11 H 0.000000 12 H 4.831127 0.000000 13 C 2.157617 3.475681 0.000000 14 H 2.480412 4.177047 1.102962 0.000000 15 H 2.453273 4.120918 1.103384 1.775825 0.000000 16 C 3.474443 2.159465 1.535203 2.190620 2.168325 17 H 4.174695 2.487122 2.189990 2.332543 2.905120 18 H 4.120525 2.451999 2.168523 2.907627 2.269641 19 O 4.338142 2.827000 3.414942 3.411948 4.492764 20 O 2.829015 4.343836 2.875687 2.540546 3.894397 21 C 4.233743 4.122320 3.743449 3.405226 4.836195 22 H 4.789295 4.538332 3.940302 3.362353 4.968642 23 H 4.957046 4.909531 4.740547 4.384065 5.829711 16 17 18 19 20 16 C 0.000000 17 H 1.102951 0.000000 18 H 1.103608 1.775505 0.000000 19 O 2.865401 2.532418 3.883846 0.000000 20 O 3.422244 3.420520 4.500773 2.245168 0.000000 21 C 3.701789 3.338058 4.788966 1.360405 1.511690 22 H 3.842446 3.187664 4.854917 1.926647 2.195403 23 H 4.723026 4.358109 5.808980 2.133241 2.179611 21 22 23 21 C 0.000000 22 H 1.162752 0.000000 23 H 1.051659 1.752204 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 1.934959 0.691348 -0.805953 2 6 0 0.806497 1.319651 -0.018221 3 6 0 0.870970 -1.304158 0.015009 4 6 0 1.971822 -0.639434 -0.788002 5 1 0 2.370517 1.229658 -1.637914 6 1 0 2.435558 -1.173033 -1.606621 7 6 0 -0.448816 0.761704 -0.751075 8 1 0 -0.533476 1.131121 -1.790178 9 6 0 -0.398971 -0.815733 -0.732346 10 1 0 -0.473237 -1.206685 -1.762048 11 1 0 0.953604 -2.404432 0.086032 12 1 0 0.841078 2.424934 0.020102 13 6 0 0.843431 -0.740602 1.455280 14 1 0 -0.027829 -1.154295 1.990339 15 1 0 1.746380 -1.078576 1.991854 16 6 0 0.805606 0.794002 1.435055 17 1 0 -0.083753 1.177415 1.962822 18 1 0 1.691705 1.190186 1.960238 19 8 0 -1.640052 1.070977 -0.032108 20 8 0 -1.591739 -1.173579 -0.011707 21 6 0 -2.511290 0.026250 -0.018217 22 1 0 -2.966328 0.176076 1.041257 23 1 0 -3.345140 -0.049723 -0.654542 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0074318 1.1597700 1.0697034 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 388.6402553814 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: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\2\at3815minexopdtex2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999884 0.007218 0.013400 0.000839 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) = -0.754712916160E-01 A.U. after 14 cycles NFock= 13 Conv=0.41D-08 -V/T= 0.9980 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 0.005664436 -0.011125800 -0.020573900 2 6 0.005718923 -0.002003045 0.005366656 3 6 0.002335363 -0.000190907 0.007389462 4 6 -0.003425284 0.016717829 -0.017405758 5 1 0.000314791 -0.012010493 0.013577529 6 1 -0.007164475 0.006565553 0.015657384 7 6 -0.019611799 0.000806859 -0.000324749 8 1 0.004253574 -0.003212175 0.000142275 9 6 0.009363989 -0.002959401 -0.003798482 10 1 0.000045733 0.005585256 0.000980039 11 1 -0.001942189 0.000503347 -0.005582118 12 1 -0.001217612 -0.000483464 -0.005180989 13 6 -0.003471904 0.000112131 0.002341008 14 1 0.001615287 0.000556351 -0.000827348 15 1 -0.000133252 0.001673453 0.001150073 16 6 -0.001985348 -0.002584131 0.002401091 17 1 0.001302525 0.000754893 -0.000680236 18 1 0.001110558 -0.001437322 0.000900548 19 8 0.000484298 -0.054610660 -0.003590426 20 8 0.022442388 0.000393362 -0.018880833 21 6 0.018173761 0.048006972 0.054724512 22 1 -0.018825203 0.009755263 -0.005849618 23 1 -0.015048560 -0.000813872 -0.021936121 ------------------------------------------------------------------- Cartesian Forces: Max 0.054724512 RMS 0.013890827 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.044492441 RMS 0.006641339 Search for a local minimum. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -6.01D-02 DEPred=-6.88D-02 R= 8.73D-01 TightC=F SS= 1.41D+00 RLast= 1.01D+00 DXNew= 2.4000D+00 3.0156D+00 Trust test= 8.73D-01 RLast= 1.01D+00 DXMaxT set to 2.40D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00494 0.00610 0.00768 0.00823 0.01311 Eigenvalues --- 0.01498 0.02035 0.02926 0.03301 0.03656 Eigenvalues --- 0.04137 0.04233 0.04466 0.04573 0.05053 Eigenvalues --- 0.05109 0.05142 0.05205 0.06030 0.06767 Eigenvalues --- 0.07526 0.07804 0.07865 0.08035 0.08057 Eigenvalues --- 0.08610 0.08983 0.09781 0.10161 0.10849 Eigenvalues --- 0.11954 0.12505 0.12884 0.13927 0.14828 Eigenvalues --- 0.16568 0.18974 0.19516 0.21098 0.23938 Eigenvalues --- 0.25126 0.25756 0.26575 0.27230 0.27711 Eigenvalues --- 0.29562 0.29858 0.29890 0.31394 0.31461 Eigenvalues --- 0.31489 0.31581 0.31582 0.31582 0.31582 Eigenvalues --- 0.31583 0.31600 0.31731 0.35004 0.37170 Eigenvalues --- 0.40733 0.49618 0.78270 RFO step: Lambda=-4.34751735D-02 EMin= 4.93749516D-03 Quartic linear search produced a step of 0.21995. Iteration 1 RMS(Cart)= 0.06497500 RMS(Int)= 0.00576024 Iteration 2 RMS(Cart)= 0.00489539 RMS(Int)= 0.00358878 Iteration 3 RMS(Cart)= 0.00002409 RMS(Int)= 0.00358870 Iteration 4 RMS(Cart)= 0.00000020 RMS(Int)= 0.00358870 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85887 0.00169 -0.00340 0.00469 0.00231 2.86118 R2 2.51601 0.02406 -0.01324 0.06640 0.05532 2.57133 R3 2.04549 0.00178 -0.00329 0.00475 0.00146 2.04695 R4 2.94227 -0.00140 -0.00197 -0.00186 -0.00340 2.93887 R5 2.09096 0.00021 -0.00181 0.00089 -0.00092 2.09004 R6 2.92042 0.00203 -0.00059 0.00605 0.00499 2.92541 R7 2.86501 0.00198 -0.00209 0.00410 0.00281 2.86782 R8 2.93355 0.00304 0.00135 0.00715 0.00773 2.94128 R9 2.08939 0.00022 -0.00222 0.00085 -0.00138 2.08801 R10 2.92312 0.00142 -0.00156 0.00320 0.00093 2.92405 R11 2.04398 0.00215 -0.00316 0.00585 0.00270 2.04668 R12 2.09015 -0.00018 0.00101 0.00034 0.00135 2.09150 R13 2.98262 0.00904 0.00210 0.03257 0.03147 3.01409 R14 2.69351 0.00712 -0.00130 0.02122 0.02017 2.71368 R15 2.08611 0.00052 -0.00224 0.00204 -0.00020 2.08591 R16 2.71889 0.00444 -0.01262 0.01165 -0.00271 2.71618 R17 2.08430 0.00155 -0.00026 0.00487 0.00461 2.08890 R18 2.08509 0.00119 -0.00024 0.00380 0.00356 2.08865 R19 2.90111 0.00332 -0.00249 0.00872 0.00459 2.90571 R20 2.08428 0.00134 -0.00049 0.00431 0.00382 2.08809 R21 2.08552 0.00123 -0.00013 0.00391 0.00377 2.08929 R22 2.57079 0.04449 -0.06887 0.29360 0.22808 2.79887 R23 2.85668 -0.02975 -0.02701 -0.06727 -0.09327 2.76341 R24 2.19728 -0.01758 0.01654 -0.03402 -0.01748 2.17980 R25 1.98735 0.01603 0.01109 0.06816 0.07925 2.06660 A1 2.01390 -0.00349 0.00214 -0.00982 -0.00850 2.00540 A2 2.08727 -0.00118 0.00677 0.01165 0.00860 2.09587 A3 2.09013 0.00701 0.01398 0.05400 0.05950 2.14964 A4 1.77980 0.00284 -0.00385 0.01287 0.00921 1.78901 A5 1.99279 -0.00199 0.00275 -0.00550 -0.00296 1.98983 A6 1.92711 0.00035 0.00081 -0.00378 -0.00265 1.92446 A7 1.98173 0.00078 0.00376 0.00036 0.00360 1.98533 A8 1.89681 -0.00395 -0.00304 -0.01400 -0.01616 1.88065 A9 1.88306 0.00175 -0.00071 0.00891 0.00763 1.89069 A10 1.77324 0.00477 -0.00165 0.02318 0.02142 1.79466 A11 1.99991 -0.00274 0.00192 -0.01214 -0.01043 1.98948 A12 1.92448 -0.00060 -0.00038 -0.00538 -0.00496 1.91952 A13 1.98796 -0.00129 0.00160 -0.00873 -0.00705 1.98091 A14 1.89554 -0.00268 -0.00155 -0.00940 -0.01073 1.88481 A15 1.87976 0.00240 -0.00016 0.01184 0.01107 1.89083 A16 2.01006 -0.00146 0.00456 -0.00309 0.00010 2.01016 A17 2.08836 0.00649 0.01338 0.05322 0.05789 2.14625 A18 2.08964 -0.00248 0.00558 0.00840 0.00390 2.09355 A19 1.96516 0.00053 0.00159 0.00516 0.00528 1.97044 A20 1.90403 0.00453 0.00390 0.01506 0.01780 1.92183 A21 1.93761 -0.00569 -0.00257 -0.03046 -0.03012 1.90749 A22 1.92556 -0.00037 0.00185 0.00897 0.01268 1.93824 A23 1.91499 0.00195 0.00211 -0.00824 -0.00682 1.90817 A24 1.81035 -0.00108 -0.00744 0.01011 0.00036 1.81071 A25 1.92410 -0.00340 -0.00393 -0.01426 -0.01680 1.90731 A26 1.97433 0.00157 0.00353 -0.00085 0.00129 1.97562 A27 1.93778 -0.00181 0.00100 -0.01923 -0.01854 1.91924 A28 1.91852 0.00117 0.00193 0.01112 0.01387 1.93239 A29 1.80117 0.00798 0.00425 0.06315 0.06453 1.86570 A30 1.90005 -0.00501 -0.00684 -0.03464 -0.04004 1.86001 A31 1.90615 -0.00114 -0.00116 -0.00494 -0.00589 1.90026 A32 1.90353 -0.00003 0.00021 0.00172 0.00184 1.90537 A33 1.93088 0.00157 0.00072 0.00411 0.00454 1.93543 A34 1.87092 0.00012 0.00023 -0.00195 -0.00175 1.86916 A35 1.94105 -0.00081 -0.00029 -0.00494 -0.00574 1.93532 A36 1.91002 0.00024 0.00028 0.00592 0.00685 1.91687 A37 1.93090 0.00146 0.00116 0.00495 0.00608 1.93699 A38 1.90943 -0.00021 0.00016 -0.00347 -0.00340 1.90603 A39 1.90174 -0.00080 -0.00089 0.00013 -0.00074 1.90101 A40 1.94019 -0.00163 -0.00157 -0.00750 -0.00941 1.93078 A41 1.91006 0.00108 0.00103 0.00793 0.00931 1.91937 A42 1.87017 0.00006 0.00008 -0.00213 -0.00203 1.86814 A43 1.95385 -0.01554 0.01197 -0.06177 -0.04978 1.90407 A44 1.88044 0.00002 -0.00037 0.00370 0.00081 1.88126 A45 1.79261 0.01216 0.03383 0.03958 0.06164 1.85426 A46 1.73248 0.01231 0.04971 0.09974 0.14618 1.87866 A47 2.16167 -0.01161 -0.05367 -0.08246 -0.14749 2.01418 A48 1.91389 -0.00930 0.02663 -0.01375 0.00154 1.91543 A49 2.01261 -0.01182 -0.03575 -0.08873 -0.14196 1.87065 A50 1.82383 0.01035 0.01940 0.07601 0.10435 1.92818 D1 -1.07753 0.00276 0.00062 0.01375 0.01373 -1.06380 D2 3.06105 0.00097 -0.00290 0.00765 0.00472 3.06576 D3 0.93586 -0.00016 -0.00452 0.00279 -0.00114 0.93472 D4 1.61596 0.00993 0.04627 0.15543 0.20010 1.81606 D5 -0.52865 0.00814 0.04274 0.14933 0.19109 -0.33756 D6 -2.65384 0.00700 0.04113 0.14447 0.18523 -2.46861 D7 0.00476 0.00023 0.00032 -0.00055 -0.00047 0.00429 D8 2.69072 0.00519 0.04303 0.13222 0.18027 2.87099 D9 -2.68794 -0.00470 -0.04261 -0.13083 -0.17860 -2.86654 D10 -0.00198 0.00026 0.00009 0.00194 0.00214 0.00016 D11 -1.14495 -0.00132 -0.00634 -0.02168 -0.02832 -1.17326 D12 0.99891 0.00183 -0.00024 0.00413 0.00508 1.00399 D13 2.98336 0.00002 -0.00835 0.00825 -0.00112 2.98224 D14 1.00717 -0.00144 -0.00348 -0.01968 -0.02380 0.98337 D15 -3.13216 0.00171 0.00262 0.00613 0.00959 -3.12257 D16 -1.14770 -0.00010 -0.00549 0.01025 0.00340 -1.14431 D17 3.10279 -0.00148 -0.00405 -0.01794 -0.02314 3.07965 D18 -1.03654 0.00167 0.00204 0.00787 0.01025 -1.02629 D19 0.94791 -0.00014 -0.00606 0.01198 0.00406 0.95197 D20 -0.89361 -0.00210 0.00546 -0.00820 -0.00383 -0.89744 D21 -3.03679 -0.00087 0.00656 0.00030 0.00628 -3.03051 D22 1.20701 -0.00037 0.00688 0.00473 0.01103 1.21804 D23 1.04495 -0.00066 -0.00032 -0.00233 -0.00278 1.04217 D24 -1.09823 0.00057 0.00078 0.00617 0.00733 -1.09090 D25 -3.13761 0.00107 0.00111 0.01061 0.01208 -3.12554 D26 -3.08238 -0.00104 0.00197 -0.00492 -0.00359 -3.08598 D27 1.05762 0.00019 0.00307 0.00358 0.00652 1.06413 D28 -0.98177 0.00069 0.00339 0.00802 0.01127 -0.97050 D29 1.06554 -0.00112 0.00090 -0.00426 -0.00333 1.06221 D30 -1.62006 -0.00859 -0.04493 -0.14966 -0.19338 -1.81343 D31 -3.06596 -0.00095 0.00279 -0.00580 -0.00318 -3.06914 D32 0.53163 -0.00842 -0.04304 -0.15119 -0.19323 0.33840 D33 -0.94200 -0.00023 0.00367 -0.00308 0.00013 -0.94187 D34 2.65559 -0.00770 -0.04216 -0.14848 -0.18992 2.46567 D35 -1.00705 0.00089 0.00457 0.00975 0.01305 -0.99399 D36 1.14894 0.00099 0.00672 0.01288 0.01939 1.16834 D37 -2.99208 -0.00579 0.00111 -0.04765 -0.04473 -3.03680 D38 3.11633 0.00174 0.00246 0.01379 0.01532 3.13165 D39 -1.01087 0.00184 0.00460 0.01691 0.02166 -0.98921 D40 1.13130 -0.00494 -0.00101 -0.04361 -0.04246 1.08884 D41 1.02177 0.00143 0.00272 0.01103 0.01331 1.03508 D42 -3.10542 0.00152 0.00486 0.01416 0.01965 -3.08577 D43 -0.96326 -0.00525 -0.00075 -0.04637 -0.04447 -1.00773 D44 3.03670 0.00154 -0.00577 0.00215 -0.00321 3.03349 D45 -1.20703 0.00103 -0.00603 -0.00201 -0.00759 -1.21462 D46 0.89466 0.00229 -0.00511 0.00897 0.00496 0.89962 D47 1.10786 -0.00238 -0.00281 -0.01756 -0.02034 1.08751 D48 -3.13588 -0.00289 -0.00307 -0.02171 -0.02472 3.12259 D49 -1.03418 -0.00163 -0.00215 -0.01074 -0.01217 -1.04636 D50 -1.05277 -0.00065 -0.00372 -0.00851 -0.01200 -1.06477 D51 0.98668 -0.00116 -0.00398 -0.01267 -0.01638 0.97030 D52 3.08838 0.00010 -0.00306 -0.00169 -0.00383 3.08454 D53 0.00759 -0.00148 -0.00231 -0.00930 -0.01182 -0.00423 D54 -2.18049 -0.00192 -0.00544 -0.00603 -0.01132 -2.19181 D55 2.07824 -0.00080 -0.00061 -0.00374 -0.00610 2.07214 D56 2.17496 0.00204 0.00343 0.01350 0.01644 2.19140 D57 -0.01312 0.00160 0.00030 0.01677 0.01694 0.00382 D58 -2.03758 0.00272 0.00513 0.01906 0.02216 -2.01542 D59 -2.05842 0.00355 0.00272 0.01360 0.01464 -2.04378 D60 2.03668 0.00312 -0.00041 0.01687 0.01514 2.05182 D61 0.01222 0.00423 0.00442 0.01916 0.02036 0.03258 D62 -2.42467 0.00603 0.02897 0.06284 0.08735 -2.33733 D63 1.67515 0.00796 0.02722 0.08373 0.10595 1.78110 D64 -0.38201 0.00806 0.02805 0.07175 0.09425 -0.28776 D65 2.37458 -0.00244 -0.04316 -0.02651 -0.06978 2.30481 D66 0.31348 -0.00210 -0.04140 -0.03619 -0.07728 0.23620 D67 -1.72409 -0.00525 -0.04285 -0.06546 -0.10676 -1.83085 D68 -0.00015 -0.00068 -0.00105 -0.00209 -0.00298 -0.00312 D69 2.12504 -0.00106 -0.00112 -0.00822 -0.00955 2.11549 D70 -2.09579 -0.00129 -0.00133 -0.01042 -0.01198 -2.10777 D71 -2.12173 0.00024 0.00012 0.00473 0.00529 -2.11644 D72 0.00345 -0.00014 0.00005 -0.00140 -0.00128 0.00217 D73 2.06581 -0.00037 -0.00015 -0.00360 -0.00372 2.06210 D74 2.09767 0.00042 -0.00017 0.00641 0.00666 2.10432 D75 -2.06033 0.00005 -0.00023 0.00028 0.00008 -2.06025 D76 0.00203 -0.00019 -0.00044 -0.00192 -0.00235 -0.00032 D77 0.57224 -0.00468 -0.04106 -0.08376 -0.12705 0.44519 D78 2.53954 -0.00739 -0.00191 -0.05641 -0.04343 2.49611 D79 -1.74508 0.01041 0.05374 0.08321 0.12003 -1.62505 D80 -0.54588 0.00439 0.04735 0.08265 0.13150 -0.41438 D81 -2.37535 -0.01147 -0.02069 -0.04067 -0.06532 -2.44067 D82 1.85563 -0.01037 -0.04550 -0.07061 -0.10753 1.74810 Item Value Threshold Converged? Maximum Force 0.044492 0.000450 NO RMS Force 0.006641 0.000300 NO Maximum Displacement 0.351488 0.001800 NO RMS Displacement 0.066093 0.001200 NO Predicted change in Energy=-3.521978D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.887228 -0.156892 -0.215292 2 6 0 -1.378977 -0.289395 -0.209421 3 6 0 -2.279980 2.183832 0.036757 4 6 0 -3.351060 1.115705 -0.085575 5 1 0 -3.503333 -0.980375 -0.555313 6 1 0 -4.371812 1.397101 -0.313364 7 6 0 -0.962235 0.552250 -1.448997 8 1 0 -1.291278 0.102526 -2.405254 9 6 0 -1.500476 2.046602 -1.303431 10 1 0 -2.098512 2.333919 -2.185595 11 1 0 -2.676820 3.199767 0.213551 12 1 0 -1.018955 -1.334733 -0.239273 13 6 0 -1.311598 1.831776 1.191119 14 1 0 -0.478237 2.558011 1.192890 15 1 0 -1.840774 1.942121 2.155180 16 6 0 -0.785600 0.394171 1.046415 17 1 0 0.317151 0.388354 0.976655 18 1 0 -1.056820 -0.198837 1.939245 19 8 0 0.465731 0.703585 -1.461373 20 8 0 -0.348580 2.906218 -1.291421 21 6 0 0.800522 2.119620 -1.737801 22 1 0 1.726845 2.389609 -1.105662 23 1 0 0.970673 2.364712 -2.789910 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514072 0.000000 3 C 2.431309 2.643721 0.000000 4 C 1.360687 2.424615 1.517588 0.000000 5 H 1.083201 2.260527 3.443740 2.153461 0.000000 6 H 2.151395 3.436878 2.262143 1.083054 2.542673 7 C 2.393848 1.555181 2.570209 2.807647 3.099159 8 H 2.722185 2.232258 3.357497 3.263456 3.080283 9 C 2.821793 2.582345 1.556458 2.402999 3.705902 10 H 3.272355 3.362256 2.234794 2.731850 3.951694 11 H 3.390477 3.746673 1.104927 2.210744 4.329881 12 H 2.208694 1.106001 3.747889 3.386294 2.529344 13 C 2.900931 2.542718 1.547340 2.510401 3.970128 14 H 3.893188 3.299322 2.173231 3.459455 4.972685 15 H 3.334675 3.283939 2.176934 2.825758 4.318779 16 C 2.512452 1.548058 2.540761 2.895445 3.441073 17 H 3.462092 2.177836 3.294274 3.887563 4.337793 18 H 2.827399 2.174569 3.285223 3.330384 3.580370 19 O 3.679059 2.440562 3.460412 4.078058 4.405693 20 O 4.121338 3.527660 2.452795 3.697957 5.059637 21 C 4.593478 3.590197 3.555653 4.579665 5.434281 22 H 5.344820 4.198386 4.171584 5.333716 6.246154 23 H 5.279256 4.384525 4.311555 5.248887 6.016623 6 7 8 9 10 6 H 0.000000 7 C 3.691700 0.000000 8 H 3.942286 1.106774 0.000000 9 C 3.105907 1.594987 2.244373 0.000000 10 H 3.090432 2.237866 2.383063 1.103816 0.000000 11 H 2.529870 3.565560 4.286114 2.239377 2.615346 12 H 4.325512 2.242176 2.613685 3.577391 4.290993 13 C 3.437634 2.954565 3.990566 2.510897 3.503366 14 H 4.333179 3.352148 4.431375 2.745565 3.753620 15 H 3.577277 3.961523 4.948092 3.476881 4.366034 16 C 3.964314 2.506645 3.500684 2.960296 3.991521 17 H 4.966699 2.747268 3.755803 3.354452 4.429500 18 H 4.313982 3.471781 4.361246 3.969102 4.951189 19 O 5.020031 1.436017 2.083091 2.386339 3.123752 20 O 4.406861 2.437738 3.160695 1.437340 2.046786 21 C 5.413325 2.376419 2.981575 2.342776 2.941231 22 H 6.229480 3.274892 4.003593 3.251517 3.975262 23 H 5.967553 2.969714 3.222090 2.901274 3.128264 11 12 13 14 15 11 H 0.000000 12 H 4.849254 0.000000 13 C 2.165843 3.486895 0.000000 14 H 2.490929 4.182932 1.105400 0.000000 15 H 2.459790 4.140841 1.105268 1.778153 0.000000 16 C 3.484501 2.167154 1.537634 2.190463 2.176902 17 H 4.177348 2.496535 2.186843 2.320950 2.908566 18 H 4.141610 2.457160 2.178988 2.914105 2.290178 19 O 4.348784 2.802242 3.386358 3.372696 4.464683 20 O 2.787798 4.420643 2.871381 2.511943 3.877522 21 C 4.131150 4.181942 3.622496 3.227439 4.707786 22 H 4.667863 4.707523 3.849482 3.189684 4.853992 23 H 4.798156 4.914292 4.619672 4.242570 5.704098 16 17 18 19 20 16 C 0.000000 17 H 1.104971 0.000000 18 H 1.105606 1.777405 0.000000 19 O 2.819675 2.462809 3.833631 0.000000 20 O 3.459312 3.453549 4.536537 2.354480 0.000000 21 C 3.639342 3.255641 4.727116 1.481098 1.462336 22 H 3.863365 3.213768 4.870349 2.135325 2.146806 23 H 4.656706 4.303498 5.748688 2.186165 2.068605 21 22 23 21 C 0.000000 22 H 1.153503 0.000000 23 H 1.093597 1.846377 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 1.994810 0.627212 -0.775228 2 6 0 0.865791 1.312790 -0.035152 3 6 0 0.797480 -1.329220 0.031021 4 6 0 1.961375 -0.732572 -0.738675 5 1 0 2.603761 1.186387 -1.475105 6 1 0 2.542623 -1.354668 -1.408117 7 6 0 -0.393029 0.796222 -0.788224 8 1 0 -0.456175 1.169690 -1.828168 9 6 0 -0.440728 -0.797542 -0.747902 10 1 0 -0.523480 -1.211656 -1.767741 11 1 0 0.828624 -2.430892 0.109840 12 1 0 0.948480 2.415404 -0.009791 13 6 0 0.751696 -0.739968 1.461038 14 1 0 -0.163090 -1.099451 1.966853 15 1 0 1.613484 -1.121377 2.038502 16 6 0 0.788809 0.796731 1.422325 17 1 0 -0.107196 1.220155 1.911046 18 1 0 1.668058 1.167422 1.980782 19 8 0 -1.571504 1.191172 -0.068950 20 8 0 -1.647983 -1.162041 -0.058248 21 6 0 -2.487377 0.031799 0.034414 22 1 0 -2.990310 0.075042 1.071601 23 1 0 -3.241839 -0.041810 -0.753826 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9722319 1.1678179 1.0601121 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 387.3672269753 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: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\2\at3815minexopdtex2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999804 0.004533 0.010359 0.016259 Ang= 2.27 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) = -0.986424735554E-01 A.U. after 13 cycles NFock= 12 Conv=0.70D-08 -V/T= 0.9974 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 -0.008347396 0.020871714 -0.008296856 2 6 -0.000578601 0.004997517 0.002604817 3 6 0.001441176 -0.005716728 0.001506057 4 6 0.006657677 -0.017826591 -0.013384908 5 1 0.001937687 -0.002326766 0.009795605 6 1 0.000533216 0.001512643 0.010159350 7 6 -0.001672853 0.016564050 0.000904367 8 1 0.003851166 -0.000901549 0.001612733 9 6 -0.002371066 -0.010316978 0.000026838 10 1 -0.001314913 0.002292549 0.000778500 11 1 -0.001388832 0.000730965 -0.004749959 12 1 -0.000811650 0.000015877 -0.005042381 13 6 -0.003029406 -0.000201661 0.002990980 14 1 0.000710437 -0.000102817 -0.000315954 15 1 0.000504096 0.000909505 -0.000047034 16 6 -0.002667861 -0.002667135 0.003633505 17 1 0.000643874 0.000158805 -0.000715018 18 1 0.000961554 0.000002459 -0.000047763 19 8 0.013590795 0.027599052 -0.012695643 20 8 0.016788578 -0.013446910 -0.003148598 21 6 0.003210489 -0.003703584 0.025088082 22 1 -0.025080840 -0.008469920 -0.008879327 23 1 -0.003567326 -0.009974499 -0.001777392 ------------------------------------------------------------------- Cartesian Forces: Max 0.027599052 RMS 0.008546748 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031841471 RMS 0.004547700 Search for a local minimum. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -2.32D-02 DEPred=-3.52D-02 R= 6.58D-01 TightC=F SS= 1.41D+00 RLast= 7.65D-01 DXNew= 4.0363D+00 2.2957D+00 Trust test= 6.58D-01 RLast= 7.65D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00479 0.00531 0.00753 0.00802 0.01166 Eigenvalues --- 0.01435 0.02030 0.02862 0.03315 0.03675 Eigenvalues --- 0.04221 0.04449 0.04491 0.04976 0.05064 Eigenvalues --- 0.05083 0.05159 0.05363 0.06109 0.06794 Eigenvalues --- 0.07554 0.07868 0.08010 0.08079 0.08099 Eigenvalues --- 0.08821 0.09040 0.09653 0.10012 0.11066 Eigenvalues --- 0.11834 0.12034 0.14308 0.14610 0.15484 Eigenvalues --- 0.16445 0.19208 0.20548 0.22708 0.24828 Eigenvalues --- 0.25083 0.25883 0.26825 0.27220 0.27703 Eigenvalues --- 0.29608 0.29858 0.29905 0.31407 0.31461 Eigenvalues --- 0.31489 0.31556 0.31581 0.31582 0.31582 Eigenvalues --- 0.31582 0.31601 0.31731 0.36453 0.39479 Eigenvalues --- 0.41091 0.49692 0.78736 RFO step: Lambda=-1.68631526D-02 EMin= 4.79464543D-03 Quartic linear search produced a step of 0.03259. Iteration 1 RMS(Cart)= 0.05019753 RMS(Int)= 0.00353381 Iteration 2 RMS(Cart)= 0.00323716 RMS(Int)= 0.00118945 Iteration 3 RMS(Cart)= 0.00000898 RMS(Int)= 0.00118943 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00118943 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86118 0.00159 0.00008 0.00408 0.00474 2.86592 R2 2.57133 -0.01710 0.00180 -0.03796 -0.03474 2.53659 R3 2.04695 -0.00241 0.00005 -0.00539 -0.00534 2.04161 R4 2.93887 0.00060 -0.00011 -0.00108 -0.00159 2.93728 R5 2.09004 -0.00014 -0.00003 0.00019 0.00016 2.09020 R6 2.92541 -0.00094 0.00016 0.00281 0.00284 2.92825 R7 2.86782 -0.00139 0.00009 -0.00582 -0.00513 2.86270 R8 2.94128 -0.00172 0.00025 -0.00203 -0.00202 2.93926 R9 2.08801 0.00041 -0.00004 0.00175 0.00171 2.08972 R10 2.92405 -0.00040 0.00003 0.00385 0.00367 2.92772 R11 2.04668 -0.00225 0.00009 -0.00464 -0.00456 2.04212 R12 2.09150 -0.00217 0.00004 -0.00573 -0.00568 2.08582 R13 3.01409 -0.01440 0.00103 -0.03559 -0.03557 2.97852 R14 2.71368 0.00142 0.00066 0.01322 0.01399 2.72767 R15 2.08591 0.00069 -0.00001 0.00353 0.00352 2.08943 R16 2.71618 -0.00149 -0.00009 0.00198 0.00176 2.71794 R17 2.08890 0.00047 0.00015 0.00281 0.00296 2.09186 R18 2.08865 -0.00019 0.00012 0.00064 0.00075 2.08941 R19 2.90571 -0.00398 0.00015 0.00113 0.00081 2.90651 R20 2.08809 0.00069 0.00012 0.00333 0.00346 2.09155 R21 2.08929 -0.00028 0.00012 0.00041 0.00053 2.08983 R22 2.79887 -0.03184 0.00743 -0.09114 -0.08363 2.71524 R23 2.76341 -0.01523 -0.00304 -0.04205 -0.04508 2.71834 R24 2.17980 -0.02699 -0.00057 -0.03673 -0.03730 2.14251 R25 2.06660 -0.00108 0.00258 0.01770 0.02028 2.08688 A1 2.00540 0.00118 -0.00028 -0.00013 -0.00118 2.00422 A2 2.09587 -0.00191 0.00028 0.00536 -0.00137 2.09451 A3 2.14964 0.00141 0.00194 0.03589 0.03111 2.18075 A4 1.78901 0.00118 0.00030 0.02935 0.03018 1.81919 A5 1.98983 0.00050 -0.00010 -0.00792 -0.00819 1.98164 A6 1.92446 -0.00153 -0.00009 -0.01524 -0.01535 1.90910 A7 1.98533 -0.00189 0.00012 -0.02217 -0.02231 1.96302 A8 1.88065 0.00235 -0.00053 0.00518 0.00484 1.88549 A9 1.89069 -0.00047 0.00025 0.01103 0.01119 1.90189 A10 1.79466 0.00051 0.00070 0.02387 0.02510 1.81976 A11 1.98948 0.00027 -0.00034 -0.00948 -0.01001 1.97947 A12 1.91952 -0.00040 -0.00016 -0.01088 -0.01110 1.90843 A13 1.98091 -0.00072 -0.00023 -0.02012 -0.02068 1.96023 A14 1.88481 0.00112 -0.00035 0.00465 0.00450 1.88931 A15 1.89083 -0.00065 0.00036 0.01220 0.01254 1.90338 A16 2.01016 -0.00017 0.00000 -0.00475 -0.00542 2.00474 A17 2.14625 0.00220 0.00189 0.03978 0.03506 2.18131 A18 2.09355 -0.00132 0.00013 0.00625 -0.00060 2.09295 A19 1.97044 0.00010 0.00017 -0.00051 -0.00041 1.97003 A20 1.92183 -0.00227 0.00058 -0.00743 -0.00701 1.91482 A21 1.90749 0.00135 -0.00098 -0.00529 -0.00598 1.90151 A22 1.93824 0.00082 0.00041 0.01379 0.01439 1.95262 A23 1.90817 -0.00140 -0.00022 -0.01877 -0.01930 1.88887 A24 1.81071 0.00155 0.00001 0.01929 0.01916 1.82987 A25 1.90731 0.00239 -0.00055 0.00212 0.00148 1.90879 A26 1.97562 -0.00179 0.00004 -0.00668 -0.00682 1.96880 A27 1.91924 0.00282 -0.00060 0.00308 0.00235 1.92160 A28 1.93239 0.00065 0.00045 0.01996 0.02063 1.95302 A29 1.86570 -0.00596 0.00210 -0.02457 -0.02266 1.84304 A30 1.86001 0.00159 -0.00131 0.00487 0.00388 1.86389 A31 1.90026 0.00080 -0.00019 -0.00064 -0.00083 1.89943 A32 1.90537 0.00021 0.00006 0.00577 0.00590 1.91127 A33 1.93543 -0.00153 0.00015 -0.00869 -0.00878 1.92665 A34 1.86916 -0.00037 -0.00006 -0.00158 -0.00165 1.86752 A35 1.93532 -0.00066 -0.00019 -0.00590 -0.00621 1.92911 A36 1.91687 0.00161 0.00022 0.01141 0.01184 1.92871 A37 1.93699 -0.00211 0.00020 -0.01139 -0.01136 1.92563 A38 1.90603 -0.00014 -0.00011 -0.00551 -0.00567 1.90037 A39 1.90101 0.00133 -0.00002 0.00999 0.01004 1.91105 A40 1.93078 0.00047 -0.00031 -0.00254 -0.00304 1.92774 A41 1.91937 0.00093 0.00030 0.01058 0.01107 1.93044 A42 1.86814 -0.00041 -0.00007 -0.00059 -0.00065 1.86749 A43 1.90407 -0.00226 -0.00162 -0.01757 -0.01978 1.88429 A44 1.88126 -0.00016 0.00003 0.00329 0.00297 1.88422 A45 1.85426 0.00708 0.00201 0.03697 0.03901 1.89327 A46 1.87866 -0.00416 0.00476 -0.02266 -0.01737 1.86128 A47 2.01418 -0.01000 -0.00481 -0.07162 -0.07696 1.93722 A48 1.91543 -0.00364 0.00005 -0.03366 -0.03370 1.88173 A49 1.87065 0.00335 -0.00463 0.02322 0.01904 1.88969 A50 1.92818 0.00740 0.00340 0.06618 0.06948 1.99766 D1 -1.06380 0.00053 0.00045 0.01310 0.01364 -1.05016 D2 3.06576 0.00177 0.00015 0.02483 0.02528 3.09105 D3 0.93472 0.00319 -0.00004 0.02762 0.02793 0.96265 D4 1.81606 0.00347 0.00652 0.18177 0.18739 2.00346 D5 -0.33756 0.00471 0.00623 0.19350 0.19903 -0.13852 D6 -2.46861 0.00613 0.00604 0.19629 0.20168 -2.26693 D7 0.00429 -0.00029 -0.00002 -0.00028 -0.00027 0.00402 D8 2.87099 0.00235 0.00588 0.16707 0.17597 3.04696 D9 -2.86654 -0.00278 -0.00582 -0.16941 -0.17807 -3.04461 D10 0.00016 -0.00014 0.00007 -0.00207 -0.00183 -0.00167 D11 -1.17326 -0.00169 -0.00092 -0.03334 -0.03397 -1.20723 D12 1.00399 -0.00229 0.00017 -0.02132 -0.02078 0.98321 D13 2.98224 -0.00092 -0.00004 -0.00521 -0.00499 2.97725 D14 0.98337 -0.00133 -0.00078 -0.03561 -0.03648 0.94689 D15 -3.12257 -0.00193 0.00031 -0.02359 -0.02329 3.13733 D16 -1.14431 -0.00057 0.00011 -0.00748 -0.00751 -1.15181 D17 3.07965 -0.00147 -0.00075 -0.03199 -0.03303 3.04661 D18 -1.02629 -0.00207 0.00033 -0.01997 -0.01985 -1.04614 D19 0.95197 -0.00071 0.00013 -0.00386 -0.00406 0.94791 D20 -0.89744 -0.00137 -0.00012 -0.02241 -0.02303 -0.92047 D21 -3.03051 -0.00050 0.00020 -0.00808 -0.00824 -3.03876 D22 1.21804 -0.00067 0.00036 -0.00991 -0.00991 1.20813 D23 1.04217 0.00049 -0.00009 0.00726 0.00728 1.04945 D24 -1.09090 0.00137 0.00024 0.02160 0.02206 -1.06884 D25 -3.12554 0.00119 0.00039 0.01977 0.02040 -3.10514 D26 -3.08598 -0.00066 -0.00012 -0.00984 -0.01013 -3.09611 D27 1.06413 0.00022 0.00021 0.00449 0.00465 1.06879 D28 -0.97050 0.00004 0.00037 0.00266 0.00299 -0.96751 D29 1.06221 -0.00125 -0.00011 -0.01292 -0.01303 1.04918 D30 -1.81343 -0.00439 -0.00630 -0.18060 -0.18575 -1.99918 D31 -3.06914 -0.00164 -0.00010 -0.02678 -0.02721 -3.09634 D32 0.33840 -0.00478 -0.00630 -0.19446 -0.19992 0.13849 D33 -0.94187 -0.00261 0.00000 -0.02575 -0.02613 -0.96800 D34 2.46567 -0.00575 -0.00619 -0.19343 -0.19884 2.26683 D35 -0.99399 -0.00007 0.00043 0.00074 0.00075 -0.99324 D36 1.16834 0.00131 0.00063 0.02352 0.02384 1.19218 D37 -3.03680 0.00411 -0.00146 0.02748 0.02592 -3.01088 D38 3.13165 -0.00033 0.00050 0.00762 0.00806 3.13970 D39 -0.98921 0.00105 0.00071 0.03040 0.03115 -0.95806 D40 1.08884 0.00385 -0.00138 0.03435 0.03323 1.12207 D41 1.03508 0.00018 0.00043 0.00169 0.00222 1.03730 D42 -3.08577 0.00155 0.00064 0.02447 0.02531 -3.06046 D43 -1.00773 0.00436 -0.00145 0.02842 0.02739 -0.98034 D44 3.03349 0.00034 -0.00010 0.00654 0.00682 3.04031 D45 -1.21462 0.00047 -0.00025 0.00751 0.00766 -1.20696 D46 0.89962 0.00163 0.00016 0.01996 0.02067 0.92029 D47 1.08751 -0.00063 -0.00066 -0.01849 -0.01943 1.06808 D48 3.12259 -0.00051 -0.00081 -0.01753 -0.01859 3.10400 D49 -1.04636 0.00066 -0.00040 -0.00507 -0.00558 -1.05194 D50 -1.06477 -0.00004 -0.00039 -0.00427 -0.00463 -1.06940 D51 0.97030 0.00009 -0.00053 -0.00330 -0.00378 0.96652 D52 3.08454 0.00125 -0.00012 0.00915 0.00922 3.09376 D53 -0.00423 0.00074 -0.00039 0.01113 0.01074 0.00651 D54 -2.19181 0.00086 -0.00037 0.00423 0.00380 -2.18801 D55 2.07214 0.00200 -0.00020 0.00198 0.00163 2.07376 D56 2.19140 -0.00022 0.00054 0.01503 0.01549 2.20689 D57 0.00382 -0.00009 0.00055 0.00813 0.00855 0.01236 D58 -2.01542 0.00105 0.00072 0.00588 0.00638 -2.00905 D59 -2.04378 -0.00061 0.00048 0.01037 0.01073 -2.03306 D60 2.05182 -0.00048 0.00049 0.00347 0.00378 2.05560 D61 0.03258 0.00066 0.00066 0.00122 0.00161 0.03419 D62 -2.33733 0.00097 0.00285 0.02255 0.02535 -2.31198 D63 1.78110 0.00089 0.00345 0.03905 0.04205 1.82315 D64 -0.28776 -0.00023 0.00307 0.02161 0.02446 -0.26330 D65 2.30481 -0.00146 -0.00227 -0.03672 -0.03884 2.26597 D66 0.23620 -0.00240 -0.00252 -0.02671 -0.02891 0.20729 D67 -1.83085 -0.00097 -0.00348 -0.03997 -0.04331 -1.87416 D68 -0.00312 0.00068 -0.00010 0.00453 0.00445 0.00132 D69 2.11549 -0.00059 -0.00031 -0.01186 -0.01222 2.10327 D70 -2.10777 -0.00023 -0.00039 -0.00758 -0.00801 -2.11578 D71 -2.11644 0.00115 0.00017 0.01521 0.01544 -2.10100 D72 0.00217 -0.00012 -0.00004 -0.00118 -0.00122 0.00095 D73 2.06210 0.00024 -0.00012 0.00310 0.00299 2.06508 D74 2.10432 0.00101 0.00022 0.01364 0.01391 2.11824 D75 -2.06025 -0.00026 0.00000 -0.00275 -0.00276 -2.06300 D76 -0.00032 0.00010 -0.00008 0.00153 0.00145 0.00113 D77 0.44519 0.00018 -0.00414 -0.03377 -0.03793 0.40726 D78 2.49611 -0.00249 -0.00142 -0.06515 -0.06627 2.42984 D79 -1.62505 -0.00307 0.00391 -0.04647 -0.04175 -1.66680 D80 -0.41438 -0.00085 0.00429 0.02621 0.03114 -0.38324 D81 -2.44067 0.00202 -0.00213 0.04961 0.04814 -2.39253 D82 1.74810 -0.00682 -0.00350 -0.02479 -0.02753 1.72056 Item Value Threshold Converged? Maximum Force 0.031841 0.000450 NO RMS Force 0.004548 0.000300 NO Maximum Displacement 0.321418 0.001800 NO RMS Displacement 0.050116 0.001200 NO Predicted change in Energy=-1.131879D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.890851 -0.144870 -0.229188 2 6 0 -1.379258 -0.265746 -0.251466 3 6 0 -2.284363 2.175583 0.003692 4 6 0 -3.354311 1.107766 -0.095425 5 1 0 -3.505185 -1.017200 -0.399009 6 1 0 -4.395984 1.391342 -0.143277 7 6 0 -0.946133 0.582540 -1.479794 8 1 0 -1.242509 0.128139 -2.441033 9 6 0 -1.495219 2.052455 -1.330974 10 1 0 -2.089766 2.361613 -2.210440 11 1 0 -2.691080 3.192153 0.158704 12 1 0 -1.020463 -1.310307 -0.311322 13 6 0 -1.323059 1.832244 1.169150 14 1 0 -0.487017 2.557780 1.168227 15 1 0 -1.853126 1.951034 2.132175 16 6 0 -0.791565 0.396645 1.020146 17 1 0 0.312687 0.398928 0.945112 18 1 0 -1.054113 -0.209596 1.907012 19 8 0 0.490528 0.721722 -1.470200 20 8 0 -0.332333 2.898145 -1.297416 21 6 0 0.802993 2.106847 -1.689985 22 1 0 1.660479 2.360844 -0.993114 23 1 0 1.008296 2.301587 -2.757446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516582 0.000000 3 C 2.409681 2.616182 0.000000 4 C 1.342305 2.410751 1.514875 0.000000 5 H 1.080373 2.259650 3.441866 2.151838 0.000000 6 H 2.152383 3.443586 2.257340 1.080643 2.580697 7 C 2.423853 1.554341 2.555264 2.826952 3.205622 8 H 2.771971 2.228913 3.354723 3.304732 3.255975 9 C 2.826652 2.559853 1.555391 2.423890 3.785672 10 H 3.293866 3.353419 2.230438 2.764869 4.086695 11 H 3.365426 3.721047 1.105832 2.202074 4.323479 12 H 2.205299 1.106085 3.721305 3.367571 2.503487 13 C 2.884839 2.534338 1.549283 2.500000 3.916648 14 H 3.877564 3.283889 2.175470 3.452641 4.934172 15 H 3.323510 3.289439 2.183307 2.815468 4.236344 16 C 2.502214 1.549562 2.535003 2.884069 3.372936 17 H 3.455047 2.176296 3.284424 3.877117 4.288150 18 H 2.818004 2.183551 3.290170 3.322063 3.460883 19 O 3.704701 2.440595 3.462093 4.101441 4.487429 20 O 4.116681 3.492889 2.454668 3.712491 5.118990 21 C 4.566031 3.529980 3.522077 4.563328 5.476011 22 H 5.251361 4.085220 4.073048 5.246349 6.200664 23 H 5.251722 4.309472 4.298995 5.248229 6.078494 6 7 8 9 10 6 H 0.000000 7 C 3.787071 0.000000 8 H 4.101191 1.103766 0.000000 9 C 3.203457 1.576164 2.235864 0.000000 10 H 3.245494 2.237597 2.399880 1.105678 0.000000 11 H 2.498163 3.541129 4.271437 2.224441 2.581515 12 H 4.326811 2.225696 2.579555 3.545879 4.270019 13 C 3.370420 2.953089 3.992979 2.515701 3.505667 14 H 4.284933 3.335322 4.415958 2.741866 3.744687 15 H 3.457900 3.967584 4.960850 3.483071 4.368395 16 C 3.915969 2.511603 3.500744 2.960507 3.997888 17 H 4.933666 2.738340 3.736032 3.344136 4.425090 18 H 4.234949 3.479883 4.365209 3.974418 4.963577 19 O 5.107555 1.443419 2.073228 2.394457 3.145650 20 O 4.485059 2.402507 3.131966 1.438270 2.051840 21 C 5.471162 2.329621 2.943372 2.326720 2.950226 22 H 6.192166 3.192750 3.938119 3.188681 3.942870 23 H 6.071958 2.899536 3.144855 2.892140 3.146555 11 12 13 14 15 11 H 0.000000 12 H 4.825354 0.000000 13 C 2.177576 3.486974 0.000000 14 H 2.505885 4.175612 1.106965 0.000000 15 H 2.477323 4.159369 1.105666 1.778648 0.000000 16 C 3.487851 2.176899 1.538061 2.187506 2.186239 17 H 4.176501 2.505474 2.186379 2.312996 2.917001 18 H 4.160305 2.476631 2.187665 2.919892 2.314615 19 O 4.344996 2.784822 3.389473 3.359762 4.470014 20 O 2.787546 4.376868 2.863849 2.493827 3.869357 21 C 4.099279 4.111283 3.573536 3.168098 4.657054 22 H 4.577536 4.596699 3.722406 3.053182 4.720254 23 H 4.793999 4.810942 4.590605 4.208623 5.676179 16 17 18 19 20 16 C 0.000000 17 H 1.106801 0.000000 18 H 1.105889 1.778678 0.000000 19 O 2.819798 2.443267 3.828684 0.000000 20 O 3.440856 3.419220 4.521878 2.333190 0.000000 21 C 3.579416 3.178227 4.664026 1.436841 1.438481 22 H 3.731463 3.069590 4.731480 2.069570 2.086287 23 H 4.597663 4.220535 5.684781 2.102631 2.069989 21 22 23 21 C 0.000000 22 H 1.133767 0.000000 23 H 1.104330 1.881946 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 1.995174 0.637586 -0.764653 2 6 0 0.830951 1.305160 -0.058291 3 6 0 0.811606 -1.309823 0.018498 4 6 0 1.985921 -0.704020 -0.722336 5 1 0 2.704668 1.234386 -1.319320 6 1 0 2.685880 -1.344994 -1.239056 7 6 0 -0.424747 0.770422 -0.802103 8 1 0 -0.509619 1.156220 -1.832761 9 6 0 -0.435532 -0.805196 -0.762041 10 1 0 -0.513535 -1.242946 -1.774373 11 1 0 0.851497 -2.413335 0.077950 12 1 0 0.886371 2.409848 -0.062525 13 6 0 0.754336 -0.727724 1.453127 14 1 0 -0.163921 -1.094204 1.950990 15 1 0 1.612501 -1.105197 2.039271 16 6 0 0.766818 0.809639 1.408504 17 1 0 -0.145023 1.217771 1.884929 18 1 0 1.631551 1.208329 1.970886 19 8 0 -1.605684 1.166954 -0.072988 20 8 0 -1.637601 -1.165979 -0.059555 21 6 0 -2.452110 0.013590 0.060532 22 1 0 -2.872301 0.039280 1.113246 23 1 0 -3.216298 -0.010746 -0.736317 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0022790 1.1722212 1.0650192 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 388.3665536495 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: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\2\at3815minexopdtex2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 0.001815 0.001572 -0.006045 Ang= 0.75 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) = -0.109452157053 A.U. after 13 cycles NFock= 12 Conv=0.42D-08 -V/T= 0.9971 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 -0.001227746 0.000027913 -0.002687006 2 6 0.000159002 0.001272480 0.000276736 3 6 0.002016451 0.000369277 -0.000058434 4 6 -0.001652449 -0.000932528 -0.003472574 5 1 0.001808939 -0.000987458 0.003686175 6 1 0.000984998 0.001029653 0.003961449 7 6 -0.003755772 0.004172375 0.002519930 8 1 0.002371679 -0.001630186 0.000179940 9 6 -0.003763351 -0.006563966 0.000035335 10 1 -0.000397014 0.001728557 0.001068767 11 1 -0.000696506 0.000775545 -0.003065482 12 1 -0.000527123 -0.000267194 -0.003388200 13 6 -0.002048515 0.000666324 0.002512248 14 1 -0.000054067 -0.000103265 -0.000148089 15 1 0.000658295 0.000216442 -0.000868564 16 6 -0.001397236 -0.002280163 0.002454029 17 1 0.000051164 -0.000053444 -0.000171604 18 1 0.000544579 0.000610502 -0.000926831 19 8 -0.000435003 0.004120511 -0.004242586 20 8 0.003234263 -0.002273558 0.000070231 21 6 0.017425347 0.006217245 0.009083522 22 1 -0.012579995 -0.003159552 -0.009147117 23 1 -0.000719942 -0.002955509 0.002328123 ------------------------------------------------------------------- Cartesian Forces: Max 0.017425347 RMS 0.003739822 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015844578 RMS 0.001681238 Search for a local minimum. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -1.08D-02 DEPred=-1.13D-02 R= 9.55D-01 TightC=F SS= 1.41D+00 RLast= 6.04D-01 DXNew= 4.0363D+00 1.8122D+00 Trust test= 9.55D-01 RLast= 6.04D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00449 0.00505 0.00761 0.00919 0.01100 Eigenvalues --- 0.01505 0.02085 0.02705 0.03313 0.03700 Eigenvalues --- 0.04203 0.04425 0.04458 0.04872 0.05059 Eigenvalues --- 0.05121 0.05178 0.05340 0.06082 0.06824 Eigenvalues --- 0.07552 0.07818 0.07993 0.08003 0.08134 Eigenvalues --- 0.08768 0.08930 0.09459 0.09917 0.10973 Eigenvalues --- 0.11701 0.12038 0.14740 0.15556 0.15752 Eigenvalues --- 0.16232 0.19169 0.20540 0.22452 0.24654 Eigenvalues --- 0.25651 0.25802 0.27134 0.27269 0.27662 Eigenvalues --- 0.29591 0.29853 0.29901 0.31408 0.31459 Eigenvalues --- 0.31481 0.31559 0.31581 0.31582 0.31582 Eigenvalues --- 0.31583 0.31606 0.31752 0.36042 0.38759 Eigenvalues --- 0.40979 0.50927 0.72258 RFO step: Lambda=-2.27841178D-03 EMin= 4.48806461D-03 Quartic linear search produced a step of 0.37614. Iteration 1 RMS(Cart)= 0.03614759 RMS(Int)= 0.00175350 Iteration 2 RMS(Cart)= 0.00154079 RMS(Int)= 0.00087829 Iteration 3 RMS(Cart)= 0.00000273 RMS(Int)= 0.00087829 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00087829 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86592 -0.00012 0.00178 -0.00266 -0.00051 2.86541 R2 2.53659 0.00100 -0.01307 0.01644 0.00454 2.54113 R3 2.04161 -0.00081 -0.00201 -0.00151 -0.00352 2.03809 R4 2.93728 0.00020 -0.00060 -0.00271 -0.00372 2.93356 R5 2.09020 0.00026 0.00006 0.00142 0.00148 2.09168 R6 2.92825 0.00020 0.00107 0.00245 0.00344 2.93169 R7 2.86270 0.00069 -0.00193 0.00467 0.00335 2.86605 R8 2.93926 -0.00085 -0.00076 -0.00615 -0.00713 2.93213 R9 2.08972 0.00054 0.00064 0.00211 0.00276 2.09248 R10 2.92772 -0.00002 0.00138 0.00173 0.00305 2.93077 R11 2.04212 -0.00085 -0.00171 -0.00188 -0.00360 2.03852 R12 2.08582 -0.00012 -0.00214 0.00204 -0.00010 2.08572 R13 2.97852 -0.00350 -0.01338 -0.01037 -0.02473 2.95378 R14 2.72767 0.00217 0.00526 0.00799 0.01324 2.74090 R15 2.08943 -0.00015 0.00132 -0.00012 0.00121 2.09064 R16 2.71794 0.00407 0.00066 0.01732 0.01797 2.73591 R17 2.09186 -0.00011 0.00111 -0.00067 0.00044 2.09230 R18 2.08941 -0.00105 0.00028 -0.00413 -0.00385 2.08556 R19 2.90651 0.00007 0.00030 0.00852 0.00861 2.91512 R20 2.09155 0.00006 0.00130 -0.00008 0.00122 2.09277 R21 2.08983 -0.00121 0.00020 -0.00474 -0.00454 2.08529 R22 2.71524 -0.00210 -0.03146 0.02174 -0.00972 2.70551 R23 2.71834 -0.00002 -0.01696 0.01369 -0.00319 2.71514 R24 2.14251 -0.01584 -0.01403 -0.01961 -0.03364 2.10887 R25 2.08688 -0.00291 0.00763 -0.01319 -0.00556 2.08132 A1 2.00422 -0.00029 -0.00044 -0.00282 -0.00385 2.00037 A2 2.09451 -0.00155 -0.00051 -0.00802 -0.01312 2.08139 A3 2.18075 0.00188 0.01170 0.01355 0.02064 2.20139 A4 1.81919 0.00134 0.01135 0.01609 0.02798 1.84717 A5 1.98164 -0.00027 -0.00308 -0.00458 -0.00748 1.97416 A6 1.90910 -0.00111 -0.00577 -0.01795 -0.02407 1.88503 A7 1.96302 -0.00090 -0.00839 -0.01745 -0.02618 1.93684 A8 1.88549 0.00025 0.00182 0.00394 0.00612 1.89161 A9 1.90189 0.00069 0.00421 0.01930 0.02357 1.92545 A10 1.81976 0.00086 0.00944 0.01367 0.02366 1.84343 A11 1.97947 0.00000 -0.00377 -0.00017 -0.00388 1.97559 A12 1.90843 -0.00096 -0.00417 -0.01636 -0.02077 1.88766 A13 1.96023 -0.00065 -0.00778 -0.01639 -0.02458 1.93565 A14 1.88931 0.00024 0.00169 0.00187 0.00389 1.89320 A15 1.90338 0.00049 0.00472 0.01659 0.02141 1.92478 A16 2.00474 -0.00061 -0.00204 -0.00152 -0.00434 2.00040 A17 2.18131 0.00185 0.01319 0.01170 0.01975 2.20106 A18 2.09295 -0.00118 -0.00022 -0.00607 -0.01137 2.08158 A19 1.97003 -0.00055 -0.00015 -0.00400 -0.00428 1.96575 A20 1.91482 -0.00019 -0.00264 0.00233 -0.00043 1.91439 A21 1.90151 0.00083 -0.00225 0.00162 -0.00062 1.90090 A22 1.95262 0.00101 0.00541 0.01715 0.02257 1.97519 A23 1.88887 -0.00070 -0.00726 -0.01508 -0.02245 1.86643 A24 1.82987 -0.00039 0.00721 -0.00253 0.00471 1.83458 A25 1.90879 0.00114 0.00056 0.00465 0.00504 1.91383 A26 1.96880 -0.00117 -0.00257 -0.00745 -0.01024 1.95856 A27 1.92160 0.00040 0.00089 -0.01032 -0.00935 1.91225 A28 1.95302 0.00075 0.00776 0.01526 0.02313 1.97615 A29 1.84304 -0.00163 -0.00852 -0.00155 -0.01011 1.83293 A30 1.86389 0.00046 0.00146 -0.00087 0.00060 1.86449 A31 1.89943 0.00006 -0.00031 -0.00174 -0.00200 1.89742 A32 1.91127 0.00008 0.00222 0.00134 0.00363 1.91490 A33 1.92665 -0.00033 -0.00330 -0.00129 -0.00488 1.92177 A34 1.86752 -0.00011 -0.00062 -0.00005 -0.00070 1.86682 A35 1.92911 -0.00058 -0.00233 -0.00065 -0.00301 1.92610 A36 1.92871 0.00088 0.00445 0.00240 0.00701 1.93573 A37 1.92563 -0.00011 -0.00427 -0.00017 -0.00475 1.92088 A38 1.90037 -0.00016 -0.00213 -0.00164 -0.00375 1.89662 A39 1.91105 0.00016 0.00378 0.00121 0.00510 1.91615 A40 1.92774 -0.00053 -0.00115 -0.00042 -0.00159 1.92614 A41 1.93044 0.00070 0.00417 0.00126 0.00557 1.93601 A42 1.86749 -0.00006 -0.00024 -0.00028 -0.00055 1.86694 A43 1.88429 0.00321 -0.00744 0.01913 0.01135 1.89564 A44 1.88422 0.00268 0.00112 0.01404 0.01496 1.89918 A45 1.89327 -0.00343 0.01467 -0.02773 -0.01315 1.88012 A46 1.86128 0.00169 -0.00653 0.01385 0.00741 1.86870 A47 1.93722 -0.00196 -0.02895 0.00117 -0.02778 1.90944 A48 1.88173 0.00057 -0.01268 -0.00446 -0.01711 1.86462 A49 1.88969 0.00202 0.00716 0.01376 0.02107 1.91076 A50 1.99766 0.00085 0.02613 0.00104 0.02711 2.02477 D1 -1.05016 0.00104 0.00513 0.01690 0.02220 -1.02796 D2 3.09105 0.00140 0.00951 0.03017 0.04002 3.13107 D3 0.96265 0.00151 0.01051 0.02160 0.03228 0.99492 D4 2.00346 0.00169 0.07048 0.04977 0.11932 2.12278 D5 -0.13852 0.00205 0.07486 0.06304 0.13715 -0.00138 D6 -2.26693 0.00216 0.07586 0.05447 0.12940 -2.13753 D7 0.00402 -0.00013 -0.00010 -0.00666 -0.00673 -0.00272 D8 3.04696 0.00048 0.06619 0.04124 0.11008 -3.12614 D9 -3.04461 -0.00062 -0.06698 -0.04009 -0.10958 3.12900 D10 -0.00167 -0.00001 -0.00069 0.00781 0.00724 0.00558 D11 -1.20723 -0.00129 -0.01278 -0.02575 -0.03835 -1.24558 D12 0.98321 -0.00051 -0.00782 -0.00438 -0.01213 0.97107 D13 2.97725 -0.00063 -0.00188 -0.00525 -0.00710 2.97015 D14 0.94689 -0.00125 -0.01372 -0.03076 -0.04449 0.90240 D15 3.13733 -0.00048 -0.00876 -0.00939 -0.01827 3.11905 D16 -1.15181 -0.00059 -0.00282 -0.01027 -0.01324 -1.16505 D17 3.04661 -0.00079 -0.01242 -0.01486 -0.02742 3.01920 D18 -1.04614 -0.00001 -0.00747 0.00651 -0.00120 -1.04733 D19 0.94791 -0.00012 -0.00153 0.00563 0.00384 0.95175 D20 -0.92047 -0.00162 -0.00866 -0.01892 -0.02788 -0.94834 D21 -3.03876 -0.00079 -0.00310 -0.01724 -0.02059 -3.05934 D22 1.20813 -0.00072 -0.00373 -0.01666 -0.02065 1.18748 D23 1.04945 -0.00048 0.00274 -0.00701 -0.00416 1.04529 D24 -1.06884 0.00035 0.00830 -0.00533 0.00313 -1.06571 D25 -3.10514 0.00043 0.00767 -0.00475 0.00306 -3.10208 D26 -3.09611 -0.00101 -0.00381 -0.01417 -0.01799 -3.11409 D27 1.06879 -0.00018 0.00175 -0.01249 -0.01070 1.05809 D28 -0.96751 -0.00010 0.00112 -0.01191 -0.01076 -0.97827 D29 1.04918 -0.00113 -0.00490 -0.00949 -0.01448 1.03470 D30 -1.99918 -0.00189 -0.06987 -0.05584 -0.12454 -2.12372 D31 -3.09634 -0.00135 -0.01023 -0.02057 -0.03114 -3.12748 D32 0.13849 -0.00211 -0.07520 -0.06692 -0.14120 -0.00271 D33 -0.96800 -0.00142 -0.00983 -0.01127 -0.02137 -0.98937 D34 2.26683 -0.00218 -0.07479 -0.05762 -0.13143 2.13540 D35 -0.99324 0.00023 0.00028 0.01179 0.01195 -0.98130 D36 1.19218 0.00123 0.00897 0.02986 0.03857 1.23075 D37 -3.01088 0.00132 0.00975 0.01681 0.02649 -2.98439 D38 3.13970 0.00004 0.00303 0.01240 0.01555 -3.12793 D39 -0.95806 0.00103 0.01172 0.03047 0.04217 -0.91589 D40 1.12207 0.00112 0.01250 0.01742 0.03009 1.15216 D41 1.03730 -0.00033 0.00083 0.00067 0.00169 1.03899 D42 -3.06046 0.00067 0.00952 0.01873 0.02831 -3.03215 D43 -0.98034 0.00075 0.01030 0.00569 0.01623 -0.96410 D44 3.04031 0.00048 0.00256 0.01019 0.01305 3.05336 D45 -1.20696 0.00044 0.00288 0.00989 0.01310 -1.19385 D46 0.92029 0.00137 0.00777 0.01293 0.02108 0.94137 D47 1.06808 -0.00017 -0.00731 0.00145 -0.00611 1.06197 D48 3.10400 -0.00022 -0.00699 0.00115 -0.00606 3.09794 D49 -1.05194 0.00071 -0.00210 0.00418 0.00192 -1.05003 D50 -1.06940 0.00017 -0.00174 0.01019 0.00843 -1.06097 D51 0.96652 0.00013 -0.00142 0.00988 0.00848 0.97500 D52 3.09376 0.00106 0.00347 0.01292 0.01646 3.11022 D53 0.00651 0.00031 0.00404 -0.00408 -0.00006 0.00646 D54 -2.18801 0.00043 0.00143 -0.00892 -0.00761 -2.19562 D55 2.07376 0.00046 0.00061 -0.01470 -0.01403 2.05973 D56 2.20689 0.00018 0.00583 0.00507 0.01090 2.21779 D57 0.01236 0.00031 0.00322 0.00023 0.00335 0.01571 D58 -2.00905 0.00034 0.00240 -0.00554 -0.00307 -2.01212 D59 -2.03306 -0.00036 0.00403 -0.00573 -0.00166 -2.03471 D60 2.05560 -0.00023 0.00142 -0.01057 -0.00921 2.04639 D61 0.03419 -0.00021 0.00061 -0.01634 -0.01563 0.01856 D62 -2.31198 0.00018 0.00954 0.00890 0.01869 -2.29329 D63 1.82315 0.00078 0.01582 0.02221 0.03792 1.86107 D64 -0.26330 0.00015 0.00920 0.01104 0.02037 -0.24293 D65 2.26597 0.00042 -0.01461 0.01455 0.00009 2.26606 D66 0.20729 -0.00021 -0.01088 0.01519 0.00442 0.21171 D67 -1.87416 -0.00048 -0.01629 -0.00121 -0.01744 -1.89160 D68 0.00132 0.00011 0.00167 0.00097 0.00266 0.00399 D69 2.10327 -0.00051 -0.00460 -0.00147 -0.00609 2.09718 D70 -2.11578 -0.00048 -0.00301 -0.00128 -0.00428 -2.12006 D71 -2.10100 0.00063 0.00581 0.00440 0.01026 -2.09074 D72 0.00095 0.00001 -0.00046 0.00197 0.00150 0.00245 D73 2.06508 0.00003 0.00112 0.00216 0.00332 2.06840 D74 2.11824 0.00057 0.00523 0.00338 0.00863 2.12686 D75 -2.06300 -0.00005 -0.00104 0.00094 -0.00013 -2.06313 D76 0.00113 -0.00002 0.00055 0.00113 0.00169 0.00282 D77 0.40726 -0.00123 -0.01427 -0.00919 -0.02335 0.38392 D78 2.42984 -0.00138 -0.02493 -0.02094 -0.04589 2.38395 D79 -1.66680 -0.00041 -0.01570 -0.00947 -0.02498 -1.69177 D80 -0.38324 0.00120 0.01171 -0.00066 0.01130 -0.37194 D81 -2.39253 0.00067 0.01811 -0.00038 0.01785 -2.37468 D82 1.72056 -0.00197 -0.01036 -0.00734 -0.01766 1.70291 Item Value Threshold Converged? Maximum Force 0.015845 0.000450 NO RMS Force 0.001681 0.000300 NO Maximum Displacement 0.241851 0.001800 NO RMS Displacement 0.036134 0.001200 NO Predicted change in Energy=-2.224124D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.895122 -0.150100 -0.220012 2 6 0 -1.383828 -0.257890 -0.279798 3 6 0 -2.289706 2.174116 -0.022875 4 6 0 -3.362411 1.104029 -0.089458 5 1 0 -3.490118 -1.048004 -0.274151 6 1 0 -4.399470 1.391582 -0.015295 7 6 0 -0.946283 0.595120 -1.500776 8 1 0 -1.215630 0.127796 -2.463712 9 6 0 -1.494066 2.051207 -1.349286 10 1 0 -2.082672 2.388996 -2.223001 11 1 0 -2.699609 3.195523 0.098776 12 1 0 -1.026141 -1.300891 -0.376591 13 6 0 -1.338949 1.832705 1.153892 14 1 0 -0.500626 2.555963 1.154600 15 1 0 -1.872547 1.957405 2.111872 16 6 0 -0.805497 0.393024 1.004191 17 1 0 0.299628 0.397105 0.932654 18 1 0 -1.068990 -0.218407 1.884194 19 8 0 0.497699 0.730877 -1.486213 20 8 0 -0.316125 2.890683 -1.287601 21 6 0 0.828737 2.111535 -1.670467 22 1 0 1.641451 2.353165 -0.944868 23 1 0 1.058921 2.294106 -2.731947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516312 0.000000 3 C 2.409848 2.607926 0.000000 4 C 1.344709 2.409532 1.516646 0.000000 5 H 1.078510 2.249616 3.447635 2.163716 0.000000 6 H 2.163736 3.447436 2.250227 1.078739 2.616391 7 C 2.448199 1.552372 2.546017 2.844025 3.267347 8 H 2.816400 2.224078 3.361361 3.346458 3.368973 9 C 2.843232 2.547133 1.551617 2.444386 3.839954 10 H 3.334523 3.357146 2.220268 2.800156 4.194268 11 H 3.366458 3.714924 1.107290 2.202064 4.332609 12 H 2.200437 1.106869 3.714482 3.365151 2.479038 13 C 2.870679 2.535363 1.550897 2.484207 3.868503 14 H 3.865998 3.279529 2.175560 3.441745 4.895607 15 H 3.305286 3.296432 2.185894 2.791738 4.164388 16 C 2.481973 1.551381 2.535751 2.870437 3.304227 17 H 3.440130 2.175564 3.282598 3.867167 4.231654 18 H 2.786953 2.187131 3.294120 3.302108 3.347917 19 O 3.727012 2.444022 3.463224 4.121968 4.531688 20 O 4.127630 3.474071 2.451127 3.729282 5.158931 21 C 4.591943 3.527546 3.527487 4.591338 5.530361 22 H 5.231849 4.051202 4.041797 5.227878 6.192804 23 H 5.283788 4.300319 4.308917 5.286512 6.156640 6 7 8 9 10 6 H 0.000000 7 C 3.842590 0.000000 8 H 4.210550 1.103714 0.000000 9 C 3.264354 1.563076 2.240308 0.000000 10 H 3.352066 2.242985 2.433666 1.106317 0.000000 11 H 2.481279 3.520627 4.263741 2.204467 2.534116 12 H 4.331199 2.205680 2.536360 3.521597 4.259196 13 C 3.305809 2.955176 4.001122 2.517479 3.502283 14 H 4.233842 3.330846 4.415813 2.740646 3.733488 15 H 3.351169 3.970518 4.971416 3.483053 4.361370 16 C 3.866925 2.517047 3.502128 2.960161 4.003730 17 H 4.895825 2.741001 3.728784 3.340754 4.427318 18 H 4.158391 3.483519 4.364132 3.973314 4.969422 19 O 5.155811 1.450423 2.062693 2.393564 3.154446 20 O 4.532083 2.390012 3.134628 1.447782 2.060911 21 C 5.531010 2.340729 2.957008 2.345679 2.976338 22 H 6.187202 3.177440 3.927094 3.175878 3.937513 23 H 6.163504 2.902272 3.152528 2.913502 3.183966 11 12 13 14 15 11 H 0.000000 12 H 4.821224 0.000000 13 C 2.195891 3.501378 0.000000 14 H 2.521770 4.182826 1.107199 0.000000 15 H 2.503902 4.186328 1.103632 1.776742 0.000000 16 C 3.501634 2.196495 1.542616 2.189492 2.193819 17 H 4.185919 2.520908 2.189709 2.313079 2.922915 18 H 4.183485 2.506942 2.193918 2.924461 2.330600 19 O 4.336986 2.771540 3.399626 3.361768 4.479805 20 O 2.774160 4.347799 2.850680 2.471927 3.853554 21 C 4.093223 4.093817 3.571221 3.153684 4.650461 22 H 4.543519 4.559727 3.682182 3.006225 4.674235 23 H 4.790834 4.776944 4.589381 4.195950 5.671813 16 17 18 19 20 16 C 0.000000 17 H 1.107445 0.000000 18 H 1.103486 1.776907 0.000000 19 O 2.831003 2.449808 3.836053 0.000000 20 O 3.424923 3.395087 4.504834 2.316575 0.000000 21 C 3.574605 3.161561 4.654634 1.431696 1.436791 22 H 3.691685 3.025186 4.686477 2.057436 2.058761 23 H 4.587907 4.195765 5.670052 2.076176 2.081536 21 22 23 21 C 0.000000 22 H 1.115967 0.000000 23 H 1.101388 1.880553 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.008957 0.659513 -0.736915 2 6 0 0.816314 1.302760 -0.056446 3 6 0 0.812060 -1.304888 -0.018630 4 6 0 2.005922 -0.685076 -0.719160 5 1 0 2.769174 1.288008 -1.173089 6 1 0 2.765985 -1.328097 -1.134496 7 6 0 -0.435792 0.770705 -0.804112 8 1 0 -0.535987 1.193306 -1.818781 9 6 0 -0.435194 -0.792267 -0.786152 10 1 0 -0.519340 -1.240180 -1.794235 11 1 0 0.840490 -2.411734 -0.005362 12 1 0 0.849264 2.408961 -0.076258 13 6 0 0.760120 -0.751051 1.429074 14 1 0 -0.158788 -1.125816 1.920042 15 1 0 1.615744 -1.140114 2.007469 16 6 0 0.766051 0.791401 1.407374 17 1 0 -0.148890 1.187045 1.889851 18 1 0 1.626109 1.190195 1.972127 19 8 0 -1.623332 1.156923 -0.066337 20 8 0 -1.634358 -1.159623 -0.062877 21 6 0 -2.461138 0.005990 0.085942 22 1 0 -2.831395 0.007348 1.138696 23 1 0 -3.234634 0.010157 -0.698114 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0226347 1.1676160 1.0591494 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 388.3879199591 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: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\2\at3815minexopdtex2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 -0.006879 0.000406 -0.002063 Ang= -0.82 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) = -0.111793444853 A.U. after 12 cycles NFock= 11 Conv=0.96D-08 -V/T= 0.9970 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 -0.001752999 0.003403650 0.000239002 2 6 0.000586985 -0.000179947 -0.000183989 3 6 0.000443479 0.000925961 -0.000177960 4 6 0.000841245 -0.003600844 0.000650267 5 1 0.000187139 0.000195568 0.000304688 6 1 0.000409752 -0.000053034 0.000049906 7 6 -0.000341406 0.001352840 0.001407830 8 1 0.000934120 -0.000815527 -0.000139914 9 6 0.000624193 -0.002079657 -0.000862481 10 1 0.000938524 0.000823905 0.000581678 11 1 -0.000190501 0.000013071 -0.000647626 12 1 0.000031453 -0.000110086 -0.000737907 13 6 -0.000455379 0.000098575 0.000888931 14 1 -0.000054163 -0.000186458 -0.000027023 15 1 0.000344399 -0.000241600 -0.000461757 16 6 0.000015619 -0.000453495 0.000562698 17 1 -0.000224798 0.000135298 0.000082304 18 1 0.000023443 0.000423757 -0.000440961 19 8 -0.002927320 -0.003025754 -0.001833907 20 8 -0.002047340 0.000601152 -0.001598576 21 6 0.007524120 0.003827568 0.006881596 22 1 -0.004685161 -0.001322753 -0.005773421 23 1 -0.000225403 0.000267811 0.001236621 ------------------------------------------------------------------- Cartesian Forces: Max 0.007524120 RMS 0.001912626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007452280 RMS 0.000785580 Search for a local minimum. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 8 9 DE= -2.34D-03 DEPred=-2.22D-03 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 4.09D-01 DXNew= 4.0363D+00 1.2271D+00 Trust test= 1.05D+00 RLast= 4.09D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00443 0.00504 0.00760 0.01043 0.01097 Eigenvalues --- 0.01406 0.02095 0.02395 0.03299 0.03716 Eigenvalues --- 0.04147 0.04350 0.04436 0.04823 0.05054 Eigenvalues --- 0.05159 0.05188 0.05343 0.06026 0.06906 Eigenvalues --- 0.07627 0.07784 0.07959 0.07973 0.08177 Eigenvalues --- 0.08768 0.08830 0.09385 0.09928 0.10970 Eigenvalues --- 0.11713 0.12032 0.14719 0.15725 0.15961 Eigenvalues --- 0.16049 0.19070 0.20691 0.22950 0.25249 Eigenvalues --- 0.25599 0.25980 0.27112 0.27193 0.27625 Eigenvalues --- 0.29666 0.29848 0.29933 0.31410 0.31456 Eigenvalues --- 0.31464 0.31552 0.31568 0.31582 0.31582 Eigenvalues --- 0.31582 0.31611 0.31746 0.36326 0.38685 Eigenvalues --- 0.41060 0.50609 0.68091 RFO step: Lambda=-5.00249457D-04 EMin= 4.42652284D-03 Quartic linear search produced a step of 0.16543. Iteration 1 RMS(Cart)= 0.01590227 RMS(Int)= 0.00020106 Iteration 2 RMS(Cart)= 0.00023635 RMS(Int)= 0.00010385 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00010385 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86541 0.00048 -0.00008 0.00212 0.00211 2.86753 R2 2.54113 -0.00313 0.00075 -0.01177 -0.01083 2.53030 R3 2.03809 -0.00028 -0.00058 -0.00096 -0.00154 2.03655 R4 2.93356 -0.00026 -0.00062 -0.00277 -0.00341 2.93015 R5 2.09168 0.00018 0.00024 0.00056 0.00081 2.09248 R6 2.93169 0.00007 0.00057 0.00118 0.00172 2.93341 R7 2.86605 0.00042 0.00055 0.00086 0.00149 2.86754 R8 2.93213 0.00022 -0.00118 0.00061 -0.00064 2.93149 R9 2.09248 0.00001 0.00046 0.00003 0.00049 2.09296 R10 2.93077 0.00010 0.00050 0.00094 0.00144 2.93221 R11 2.03852 -0.00040 -0.00060 -0.00132 -0.00191 2.03661 R12 2.08572 0.00024 -0.00002 0.00046 0.00044 2.08616 R13 2.95378 -0.00076 -0.00409 -0.00933 -0.01358 2.94020 R14 2.74090 -0.00141 0.00219 -0.00529 -0.00314 2.73776 R15 2.09064 -0.00071 0.00020 -0.00312 -0.00292 2.08772 R16 2.73591 -0.00051 0.00297 -0.00738 -0.00437 2.73154 R17 2.09230 -0.00016 0.00007 -0.00026 -0.00019 2.09212 R18 2.08556 -0.00059 -0.00064 -0.00193 -0.00257 2.08300 R19 2.91512 -0.00036 0.00142 0.00072 0.00210 2.91722 R20 2.09277 -0.00023 0.00020 -0.00052 -0.00032 2.09245 R21 2.08529 -0.00059 -0.00075 -0.00191 -0.00266 2.08262 R22 2.70551 0.00298 -0.00161 0.01128 0.00967 2.71519 R23 2.71514 0.00059 -0.00053 -0.01152 -0.01202 2.70313 R24 2.10887 -0.00745 -0.00556 -0.01352 -0.01908 2.08979 R25 2.08132 -0.00119 -0.00092 -0.00351 -0.00443 2.07689 A1 2.00037 0.00025 -0.00064 0.00096 0.00022 2.00059 A2 2.08139 -0.00015 -0.00217 -0.00261 -0.00515 2.07624 A3 2.20139 -0.00010 0.00341 0.00166 0.00469 2.20608 A4 1.84717 0.00022 0.00463 0.00362 0.00828 1.85545 A5 1.97416 0.00025 -0.00124 0.00031 -0.00082 1.97334 A6 1.88503 -0.00052 -0.00398 -0.00467 -0.00871 1.87632 A7 1.93684 -0.00031 -0.00433 -0.00564 -0.01002 1.92682 A8 1.89161 0.00018 0.00101 -0.00019 0.00092 1.89254 A9 1.92545 0.00017 0.00390 0.00638 0.01028 1.93573 A10 1.84343 0.00026 0.00391 0.00870 0.01264 1.85606 A11 1.97559 0.00012 -0.00064 -0.00156 -0.00209 1.97350 A12 1.88766 -0.00058 -0.00344 -0.00826 -0.01175 1.87590 A13 1.93565 -0.00027 -0.00407 -0.00486 -0.00896 1.92669 A14 1.89320 0.00025 0.00064 -0.00069 0.00006 1.89326 A15 1.92478 0.00021 0.00354 0.00656 0.01008 1.93487 A16 2.00040 0.00039 -0.00072 0.00122 0.00033 2.00073 A17 2.20106 -0.00012 0.00327 0.00226 0.00509 2.20615 A18 2.08158 -0.00026 -0.00188 -0.00298 -0.00529 2.07629 A19 1.96575 0.00000 -0.00071 -0.00060 -0.00142 1.96432 A20 1.91439 0.00013 -0.00007 0.00183 0.00174 1.91612 A21 1.90090 -0.00006 -0.00010 -0.00145 -0.00145 1.89945 A22 1.97519 0.00010 0.00373 0.00823 0.01198 1.98717 A23 1.86643 -0.00034 -0.00371 -0.01065 -0.01438 1.85205 A24 1.83458 0.00015 0.00078 0.00210 0.00277 1.83734 A25 1.91383 -0.00025 0.00083 0.00005 0.00084 1.91467 A26 1.95856 0.00024 -0.00169 0.00320 0.00137 1.95993 A27 1.91225 -0.00046 -0.00155 -0.00929 -0.01079 1.90145 A28 1.97615 0.00010 0.00383 0.00852 0.01233 1.98848 A29 1.83293 0.00087 -0.00167 0.00681 0.00508 1.83801 A30 1.86449 -0.00049 0.00010 -0.01005 -0.00997 1.85452 A31 1.89742 0.00010 -0.00033 0.00064 0.00031 1.89773 A32 1.91490 0.00016 0.00060 0.00188 0.00251 1.91741 A33 1.92177 -0.00020 -0.00081 -0.00167 -0.00253 1.91924 A34 1.86682 0.00001 -0.00012 0.00096 0.00084 1.86766 A35 1.92610 -0.00002 -0.00050 -0.00132 -0.00179 1.92430 A36 1.93573 -0.00003 0.00116 -0.00038 0.00078 1.93651 A37 1.92088 -0.00009 -0.00079 -0.00063 -0.00148 1.91940 A38 1.89662 0.00013 -0.00062 0.00139 0.00078 1.89740 A39 1.91615 0.00005 0.00084 0.00043 0.00129 1.91745 A40 1.92614 -0.00010 -0.00026 -0.00160 -0.00185 1.92429 A41 1.93601 -0.00001 0.00092 -0.00035 0.00059 1.93660 A42 1.86694 0.00003 -0.00009 0.00084 0.00074 1.86769 A43 1.89564 0.00029 0.00188 0.00026 0.00167 1.89731 A44 1.89918 -0.00001 0.00248 0.00210 0.00430 1.90349 A45 1.88012 -0.00091 -0.00217 0.00680 0.00427 1.88440 A46 1.86870 0.00105 0.00123 0.01687 0.01812 1.88682 A47 1.90944 0.00009 -0.00460 -0.01366 -0.01821 1.89124 A48 1.86462 0.00118 -0.00283 0.00274 -0.00012 1.86451 A49 1.91076 -0.00068 0.00349 -0.01335 -0.00987 1.90089 A50 2.02477 -0.00073 0.00449 0.00202 0.00654 2.03132 D1 -1.02796 0.00021 0.00367 -0.00174 0.00195 -1.02601 D2 3.13107 0.00029 0.00662 0.00261 0.00928 3.14035 D3 0.99492 0.00028 0.00534 -0.00237 0.00297 0.99790 D4 2.12278 0.00015 0.01974 -0.00312 0.01647 2.13925 D5 -0.00138 0.00023 0.02269 0.00123 0.02380 0.02243 D6 -2.13753 0.00022 0.02141 -0.00375 0.01750 -2.12003 D7 -0.00272 0.00013 -0.00111 0.01047 0.00935 0.00663 D8 -3.12614 -0.00018 0.01821 -0.02233 -0.00389 -3.13003 D9 3.12900 0.00019 -0.01813 0.01193 -0.00650 3.12250 D10 0.00558 -0.00012 0.00120 -0.02087 -0.01974 -0.01417 D11 -1.24558 -0.00072 -0.00634 -0.01514 -0.02148 -1.26706 D12 0.97107 -0.00048 -0.00201 -0.00325 -0.00526 0.96581 D13 2.97015 -0.00026 -0.00117 -0.00055 -0.00182 2.96833 D14 0.90240 -0.00045 -0.00736 -0.01575 -0.02311 0.87929 D15 3.11905 -0.00021 -0.00302 -0.00386 -0.00689 3.11216 D16 -1.16505 0.00000 -0.00219 -0.00116 -0.00345 -1.16850 D17 3.01920 -0.00031 -0.00454 -0.01149 -0.01603 3.00317 D18 -1.04733 -0.00007 -0.00020 0.00041 0.00019 -1.04714 D19 0.95175 0.00014 0.00064 0.00311 0.00363 0.95538 D20 -0.94834 -0.00005 -0.00461 -0.00205 -0.00666 -0.95500 D21 -3.05934 0.00004 -0.00341 -0.00057 -0.00397 -3.06332 D22 1.18748 -0.00009 -0.00342 -0.00262 -0.00605 1.18143 D23 1.04529 0.00003 -0.00069 -0.00030 -0.00098 1.04431 D24 -1.06571 0.00012 0.00052 0.00119 0.00171 -1.06401 D25 -3.10208 -0.00001 0.00051 -0.00086 -0.00036 -3.10244 D26 -3.11409 -0.00013 -0.00298 -0.00342 -0.00638 -3.12048 D27 1.05809 -0.00004 -0.00177 -0.00194 -0.00370 1.05439 D28 -0.97827 -0.00017 -0.00178 -0.00399 -0.00577 -0.98404 D29 1.03470 -0.00036 -0.00239 -0.01403 -0.01646 1.01824 D30 -2.12372 -0.00007 -0.02060 0.01640 -0.00417 -2.12788 D31 -3.12748 -0.00045 -0.00515 -0.01511 -0.02029 3.13542 D32 -0.00271 -0.00016 -0.02336 0.01532 -0.00799 -0.01071 D33 -0.98937 -0.00051 -0.00353 -0.01371 -0.01723 -1.00660 D34 2.13540 -0.00022 -0.02174 0.01672 -0.00494 2.13046 D35 -0.98130 0.00052 0.00198 0.00811 0.01011 -0.97119 D36 1.23075 0.00064 0.00638 0.02175 0.02811 1.25886 D37 -2.98439 -0.00013 0.00438 0.00510 0.00957 -2.97482 D38 -3.12793 0.00036 0.00257 0.00729 0.00988 -3.11805 D39 -0.91589 0.00048 0.00698 0.02093 0.02788 -0.88800 D40 1.15216 -0.00029 0.00498 0.00428 0.00934 1.16150 D41 1.03899 0.00010 0.00028 0.00264 0.00295 1.04194 D42 -3.03215 0.00021 0.00468 0.01628 0.02095 -3.01120 D43 -0.96410 -0.00055 0.00269 -0.00037 0.00241 -0.96170 D44 3.05336 0.00002 0.00216 0.00343 0.00559 3.05895 D45 -1.19385 0.00018 0.00217 0.00600 0.00818 -1.18567 D46 0.94137 0.00011 0.00349 0.00567 0.00915 0.95051 D47 1.06197 -0.00012 -0.00101 -0.00217 -0.00319 1.05878 D48 3.09794 0.00004 -0.00100 0.00040 -0.00060 3.09734 D49 -1.05003 -0.00003 0.00032 0.00007 0.00037 -1.04966 D50 -1.06097 -0.00008 0.00140 0.00020 0.00157 -1.05940 D51 0.97500 0.00008 0.00140 0.00277 0.00416 0.97917 D52 3.11022 0.00001 0.00272 0.00244 0.00513 3.11535 D53 0.00646 0.00002 -0.00001 -0.00170 -0.00172 0.00474 D54 -2.19562 -0.00018 -0.00126 -0.01241 -0.01370 -2.20932 D55 2.05973 -0.00017 -0.00232 -0.00884 -0.01117 2.04856 D56 2.21779 0.00021 0.00180 0.00526 0.00709 2.22488 D57 0.01571 0.00000 0.00055 -0.00545 -0.00489 0.01082 D58 -2.01212 0.00002 -0.00051 -0.00187 -0.00237 -2.01449 D59 -2.03471 -0.00005 -0.00027 -0.00203 -0.00237 -2.03709 D60 2.04639 -0.00025 -0.00152 -0.01274 -0.01435 2.03204 D61 0.01856 -0.00024 -0.00259 -0.00917 -0.01183 0.00673 D62 -2.29329 0.00053 0.00309 0.03067 0.03383 -2.25947 D63 1.86107 0.00076 0.00627 0.03855 0.04474 1.90581 D64 -0.24293 0.00073 0.00337 0.03321 0.03660 -0.20633 D65 2.26606 -0.00018 0.00001 -0.01659 -0.01673 2.24933 D66 0.21171 -0.00013 0.00073 -0.01579 -0.01515 0.19656 D67 -1.89160 -0.00044 -0.00289 -0.02417 -0.02704 -1.91865 D68 0.00399 -0.00003 0.00044 -0.00020 0.00023 0.00422 D69 2.09718 0.00001 -0.00101 0.00010 -0.00091 2.09627 D70 -2.12006 -0.00003 -0.00071 -0.00009 -0.00079 -2.12085 D71 -2.09074 -0.00001 0.00170 0.00091 0.00260 -2.08815 D72 0.00245 0.00003 0.00025 0.00121 0.00146 0.00391 D73 2.06840 0.00000 0.00055 0.00102 0.00157 2.06997 D74 2.12686 0.00001 0.00143 0.00079 0.00220 2.12906 D75 -2.06313 0.00005 -0.00002 0.00109 0.00106 -2.06207 D76 0.00282 0.00002 0.00028 0.00090 0.00118 0.00400 D77 0.38392 -0.00105 -0.00386 -0.04378 -0.04765 0.33626 D78 2.38395 0.00039 -0.00759 -0.02902 -0.03655 2.34740 D79 -1.69177 0.00024 -0.00413 -0.02407 -0.02827 -1.72004 D80 -0.37194 0.00102 0.00187 0.03745 0.03934 -0.33260 D81 -2.37468 -0.00034 0.00295 0.01335 0.01632 -2.35836 D82 1.70291 0.00021 -0.00292 0.01754 0.01458 1.71748 Item Value Threshold Converged? Maximum Force 0.007452 0.000450 NO RMS Force 0.000786 0.000300 NO Maximum Displacement 0.081095 0.001800 NO RMS Displacement 0.015869 0.001200 NO Predicted change in Energy=-3.051459D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.897852 -0.148776 -0.208433 2 6 0 -1.386396 -0.256687 -0.288772 3 6 0 -2.288746 2.172374 -0.033782 4 6 0 -3.361609 1.099962 -0.072624 5 1 0 -3.487805 -1.050069 -0.240909 6 1 0 -4.395350 1.392613 0.012415 7 6 0 -0.953429 0.594187 -1.510580 8 1 0 -1.213042 0.117405 -2.471820 9 6 0 -1.495739 2.044804 -1.360931 10 1 0 -2.076427 2.398223 -2.231801 11 1 0 -2.700769 3.194889 0.072803 12 1 0 -1.031232 -1.299623 -0.399429 13 6 0 -1.335291 1.835429 1.143094 14 1 0 -0.495362 2.556653 1.137866 15 1 0 -1.864064 1.963229 2.101778 16 6 0 -0.802977 0.394063 0.994099 17 1 0 0.301730 0.399278 0.918912 18 1 0 -1.063331 -0.215328 1.874685 19 8 0 0.489525 0.723510 -1.502627 20 8 0 -0.322102 2.885510 -1.289010 21 6 0 0.828497 2.112728 -1.642659 22 1 0 1.614292 2.351120 -0.901954 23 1 0 1.076125 2.304153 -2.696192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517431 0.000000 3 C 2.406086 2.603765 0.000000 4 C 1.338978 2.405968 1.517435 0.000000 5 H 1.077696 2.246701 3.444529 2.160296 0.000000 6 H 2.160359 3.444518 2.246762 1.077728 2.618111 7 C 2.455272 1.550568 2.540606 2.850062 3.276996 8 H 2.834142 2.221642 3.365125 3.367180 3.393303 9 C 2.847097 2.541326 1.551276 2.456406 3.847208 10 H 3.354990 3.361555 2.219769 2.828289 4.224494 11 H 3.361255 3.711023 1.107547 2.201495 4.328685 12 H 2.201181 1.107295 3.710769 3.360873 2.474299 13 C 2.864488 2.535705 1.551659 2.474842 3.856796 14 H 3.860547 3.277822 2.176386 3.435491 4.885097 15 H 3.296416 3.297108 2.187399 2.777750 4.147853 16 C 2.475734 1.552292 2.535042 2.860557 3.289234 17 H 3.436364 2.176824 3.280559 3.859294 4.219759 18 H 2.776559 2.187837 3.293176 3.286956 3.324245 19 O 3.729630 2.439940 3.460563 4.125270 4.533946 20 O 4.124200 3.465054 2.439641 3.729126 5.158388 21 C 4.588800 3.514668 3.508454 4.587776 5.531605 22 H 5.204795 4.022534 4.002421 5.197381 6.167370 23 H 5.291342 4.291571 4.292802 5.294021 6.173222 6 7 8 9 10 6 H 0.000000 7 C 3.847573 0.000000 8 H 4.233753 1.103948 0.000000 9 C 3.274015 1.555887 2.242512 0.000000 10 H 3.380112 2.244066 2.450546 1.104772 0.000000 11 H 2.474561 3.510549 4.261379 2.197814 2.517078 12 H 4.328399 2.197095 2.517107 3.510761 4.257239 13 C 3.292185 2.954401 4.004267 2.517880 3.500848 14 H 4.222740 3.327967 4.415295 2.739841 3.725523 15 H 3.331434 3.968962 4.974806 3.483198 4.360531 16 C 3.855638 2.517161 3.501041 2.958213 4.005591 17 H 4.885797 2.741504 3.724386 3.337115 4.424750 18 H 4.141965 3.482443 4.361792 3.970438 4.971945 19 O 5.158008 1.448759 2.050715 2.388967 3.149677 20 O 4.529216 2.387013 3.139302 1.445470 2.050357 21 C 5.526881 2.344925 2.972659 2.342233 2.977782 22 H 6.153909 3.170241 3.930366 3.158604 3.923279 23 H 6.172883 2.906673 3.173719 2.909410 3.187961 11 12 13 14 15 11 H 0.000000 12 H 4.817779 0.000000 13 C 2.204129 3.507190 0.000000 14 H 2.530914 4.185845 1.107101 0.000000 15 H 2.516705 4.194741 1.102274 1.776126 0.000000 16 C 3.506427 2.205129 1.543727 2.189084 2.194343 17 H 4.188836 2.530035 2.189207 2.310317 2.921605 18 H 4.190175 2.519588 2.194263 2.923930 2.332135 19 O 4.332167 2.760944 3.400905 3.361936 4.479734 20 O 2.758316 4.336999 2.836257 2.455177 3.837407 21 C 4.070577 4.080240 3.538261 3.111429 4.614438 22 H 4.503537 4.536436 3.626044 2.941725 4.612139 23 H 4.767145 4.764795 4.557932 4.151304 5.637504 16 17 18 19 20 16 C 0.000000 17 H 1.107275 0.000000 18 H 1.102077 1.776128 0.000000 19 O 2.830677 2.450356 3.833929 0.000000 20 O 3.413376 3.383111 4.491501 2.319184 0.000000 21 C 3.545139 3.126506 4.622831 1.436815 1.430432 22 H 3.642564 2.974569 4.633146 2.067613 2.045728 23 H 4.560451 4.158992 5.640742 2.065703 2.067166 21 22 23 21 C 0.000000 22 H 1.105869 0.000000 23 H 1.099043 1.873798 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.016712 0.662068 -0.716274 2 6 0 0.812793 1.301084 -0.049315 3 6 0 0.805657 -1.302638 -0.036182 4 6 0 2.015281 -0.676864 -0.705380 5 1 0 2.785516 1.297461 -1.124495 6 1 0 2.776916 -1.320615 -1.114030 7 6 0 -0.434207 0.776589 -0.807046 8 1 0 -0.536419 1.220762 -1.812514 9 6 0 -0.437040 -0.779290 -0.803170 10 1 0 -0.530020 -1.229771 -1.807632 11 1 0 0.827869 -2.409907 -0.047206 12 1 0 0.840935 2.407791 -0.071915 13 6 0 0.747860 -0.765624 1.418439 14 1 0 -0.175315 -1.141909 1.899927 15 1 0 1.598007 -1.161398 1.997767 16 6 0 0.755724 0.778066 1.411098 17 1 0 -0.161813 1.168356 1.892614 18 1 0 1.612006 1.170649 1.983140 19 8 0 -1.623062 1.162188 -0.074352 20 8 0 -1.629267 -1.156984 -0.078377 21 6 0 -2.448566 0.000536 0.108800 22 1 0 -2.790420 -0.015837 1.160377 23 1 0 -3.233899 0.009220 -0.660012 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0287601 1.1717754 1.0618434 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 388.7398467579 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: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\2\at3815minexopdtex2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.004303 0.001368 0.000114 Ang= -0.52 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) = -0.112041514961 A.U. after 12 cycles NFock= 11 Conv=0.71D-08 -V/T= 0.9970 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 0.001327682 -0.003095320 -0.000046961 2 6 -0.000020757 -0.001039765 0.000906330 3 6 -0.000741966 0.000841116 0.001359118 4 6 -0.001117636 0.003374506 -0.001334956 5 1 -0.000379947 -0.000225767 -0.000080293 6 1 -0.000390870 -0.000115082 0.000492451 7 6 0.000634035 -0.000745493 0.000073067 8 1 -0.000246634 -0.000451990 -0.000404582 9 6 -0.002015553 -0.000152906 0.000131076 10 1 -0.000121713 0.000108259 -0.000283548 11 1 0.000090507 -0.000142911 0.000324105 12 1 0.000070004 0.000015882 0.000424033 13 6 0.000295035 0.000376475 0.000022342 14 1 -0.000109695 -0.000051712 0.000117761 15 1 -0.000002307 -0.000145132 -0.000092233 16 6 0.000520890 -0.000236692 -0.000270661 17 1 -0.000181472 -0.000042994 0.000088977 18 1 -0.000133526 0.000063503 -0.000029332 19 8 -0.000245801 -0.000446257 -0.000581030 20 8 -0.003119695 0.003223747 -0.000226360 21 6 0.005524213 -0.000187833 0.002770543 22 1 -0.001149326 -0.001698258 -0.002890401 23 1 0.001514531 0.000774623 -0.000469445 ------------------------------------------------------------------- Cartesian Forces: Max 0.005524213 RMS 0.001278201 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004911974 RMS 0.000698307 Search for a local minimum. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 DE= -2.48D-04 DEPred=-3.05D-04 R= 8.13D-01 TightC=F SS= 1.41D+00 RLast= 1.53D-01 DXNew= 4.0363D+00 4.6035D-01 Trust test= 8.13D-01 RLast= 1.53D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00448 0.00490 0.00723 0.00985 0.01117 Eigenvalues --- 0.01246 0.02118 0.02593 0.03300 0.03721 Eigenvalues --- 0.04125 0.04419 0.04497 0.04968 0.05093 Eigenvalues --- 0.05173 0.05195 0.05473 0.06015 0.06959 Eigenvalues --- 0.07605 0.07767 0.07931 0.07957 0.08246 Eigenvalues --- 0.08806 0.08922 0.09431 0.09868 0.10995 Eigenvalues --- 0.11698 0.11989 0.14811 0.15751 0.15983 Eigenvalues --- 0.16104 0.19033 0.21083 0.23211 0.25076 Eigenvalues --- 0.25477 0.26426 0.26745 0.27217 0.27626 Eigenvalues --- 0.29817 0.29871 0.30158 0.31388 0.31462 Eigenvalues --- 0.31488 0.31549 0.31578 0.31582 0.31582 Eigenvalues --- 0.31591 0.31599 0.31772 0.36538 0.39655 Eigenvalues --- 0.41835 0.53588 0.65718 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 RFO step: Lambda=-1.19087579D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.85558 0.14442 Iteration 1 RMS(Cart)= 0.00869146 RMS(Int)= 0.00010638 Iteration 2 RMS(Cart)= 0.00009275 RMS(Int)= 0.00005020 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86753 0.00021 -0.00031 0.00166 0.00132 2.86885 R2 2.53030 0.00325 0.00156 0.00368 0.00529 2.53559 R3 2.03655 0.00040 0.00022 0.00077 0.00099 2.03754 R4 2.93015 0.00125 0.00049 0.00201 0.00248 2.93263 R5 2.09248 -0.00003 -0.00012 0.00048 0.00037 2.09285 R6 2.93341 0.00009 -0.00025 -0.00071 -0.00098 2.93243 R7 2.86754 0.00010 -0.00022 0.00126 0.00112 2.86865 R8 2.93149 0.00109 0.00009 0.00157 0.00167 2.93316 R9 2.09296 -0.00013 -0.00007 0.00001 -0.00006 2.09290 R10 2.93221 0.00036 -0.00021 0.00113 0.00093 2.93314 R11 2.03661 0.00038 0.00028 0.00047 0.00075 2.03736 R12 2.08616 0.00061 -0.00006 0.00223 0.00217 2.08833 R13 2.94020 0.00194 0.00196 -0.00332 -0.00139 2.93881 R14 2.73776 0.00094 0.00045 -0.00084 -0.00040 2.73736 R15 2.08772 0.00032 0.00042 -0.00046 -0.00004 2.08768 R16 2.73154 0.00206 0.00063 0.00216 0.00279 2.73433 R17 2.09212 -0.00012 0.00003 -0.00047 -0.00044 2.09167 R18 2.08300 -0.00010 0.00037 -0.00148 -0.00111 2.08189 R19 2.91722 0.00077 -0.00030 0.00117 0.00084 2.91806 R20 2.09245 -0.00019 0.00005 -0.00073 -0.00068 2.09176 R21 2.08262 -0.00003 0.00038 -0.00133 -0.00095 2.08168 R22 2.71519 0.00102 -0.00140 0.00684 0.00545 2.72064 R23 2.70313 0.00491 0.00174 0.00966 0.01141 2.71454 R24 2.08979 -0.00312 0.00276 -0.01420 -0.01145 2.07834 R25 2.07689 0.00093 0.00064 0.00156 0.00220 2.07909 A1 2.00059 -0.00012 -0.00003 0.00013 0.00016 2.00074 A2 2.07624 0.00025 0.00074 0.00045 0.00117 2.07741 A3 2.20608 -0.00014 -0.00068 -0.00059 -0.00129 2.20479 A4 1.85545 -0.00008 -0.00120 0.00234 0.00113 1.85658 A5 1.97334 -0.00008 0.00012 0.00022 0.00035 1.97369 A6 1.87632 0.00011 0.00126 -0.00501 -0.00376 1.87257 A7 1.92682 0.00019 0.00145 -0.00202 -0.00057 1.92624 A8 1.89254 -0.00014 -0.00013 0.00156 0.00143 1.89397 A9 1.93573 0.00000 -0.00148 0.00288 0.00138 1.93712 A10 1.85606 -0.00018 -0.00182 0.00072 -0.00109 1.85497 A11 1.97350 -0.00009 0.00030 -0.00007 0.00020 1.97370 A12 1.87590 0.00018 0.00170 -0.00263 -0.00090 1.87500 A13 1.92669 0.00021 0.00129 -0.00089 0.00041 1.92710 A14 1.89326 -0.00020 -0.00001 -0.00015 -0.00019 1.89308 A15 1.93487 0.00006 -0.00146 0.00289 0.00143 1.93630 A16 2.00073 -0.00018 -0.00005 -0.00029 -0.00050 2.00023 A17 2.20615 -0.00010 -0.00073 -0.00034 -0.00147 2.20468 A18 2.07629 0.00028 0.00076 0.00043 0.00079 2.07708 A19 1.96432 -0.00009 0.00021 -0.00338 -0.00315 1.96117 A20 1.91612 -0.00014 -0.00025 0.00115 0.00088 1.91701 A21 1.89945 0.00018 0.00021 0.00204 0.00224 1.90169 A22 1.98717 0.00019 -0.00173 0.00467 0.00294 1.99011 A23 1.85205 -0.00023 0.00208 -0.00694 -0.00485 1.84719 A24 1.83734 0.00009 -0.00040 0.00254 0.00213 1.83948 A25 1.91467 0.00009 -0.00012 0.00121 0.00108 1.91576 A26 1.95993 -0.00006 -0.00020 0.00066 0.00046 1.96039 A27 1.90145 0.00000 0.00156 -0.00447 -0.00288 1.89858 A28 1.98848 0.00013 -0.00178 0.00430 0.00254 1.99102 A29 1.83801 -0.00022 -0.00073 0.00181 0.00105 1.83906 A30 1.85452 0.00004 0.00144 -0.00410 -0.00266 1.85186 A31 1.89773 -0.00001 -0.00004 0.00057 0.00053 1.89826 A32 1.91741 -0.00011 -0.00036 0.00038 0.00001 1.91742 A33 1.91924 0.00028 0.00037 0.00105 0.00143 1.92066 A34 1.86766 0.00005 -0.00012 0.00040 0.00028 1.86794 A35 1.92430 -0.00006 0.00026 -0.00060 -0.00036 1.92395 A36 1.93651 -0.00015 -0.00011 -0.00179 -0.00189 1.93461 A37 1.91940 0.00033 0.00021 0.00006 0.00025 1.91965 A38 1.89740 -0.00006 -0.00011 0.00218 0.00207 1.89947 A39 1.91745 -0.00013 -0.00019 -0.00119 -0.00136 1.91608 A40 1.92429 -0.00004 0.00027 0.00068 0.00095 1.92524 A41 1.93660 -0.00019 -0.00008 -0.00243 -0.00251 1.93409 A42 1.86769 0.00007 -0.00011 0.00080 0.00069 1.86838 A43 1.89731 0.00154 -0.00024 0.00404 0.00381 1.90112 A44 1.90349 0.00024 -0.00062 0.00037 -0.00023 1.90325 A45 1.88440 -0.00151 -0.00062 -0.00316 -0.00375 1.88065 A46 1.88682 -0.00049 -0.00262 -0.00132 -0.00395 1.88287 A47 1.89124 0.00072 0.00263 0.00712 0.00976 1.90099 A48 1.86451 0.00193 0.00002 0.00111 0.00111 1.86562 A49 1.90089 0.00049 0.00143 0.00414 0.00557 1.90646 A50 2.03132 -0.00123 -0.00094 -0.00793 -0.00888 2.02244 D1 -1.02601 -0.00010 -0.00028 0.01170 0.01142 -1.01459 D2 3.14035 -0.00023 -0.00134 0.01249 0.01115 -3.13168 D3 0.99790 -0.00025 -0.00043 0.01226 0.01183 1.00972 D4 2.13925 0.00002 -0.00238 0.01251 0.01013 2.14938 D5 0.02243 -0.00011 -0.00344 0.01330 0.00986 0.03229 D6 -2.12003 -0.00013 -0.00253 0.01306 0.01054 -2.10949 D7 0.00663 -0.00017 -0.00135 -0.01448 -0.01582 -0.00919 D8 -3.13003 0.00037 0.00056 0.03208 0.03260 -3.09743 D9 3.12250 -0.00030 0.00094 -0.01534 -0.01438 3.10812 D10 -0.01417 0.00024 0.00285 0.03122 0.03404 0.01988 D11 -1.26706 0.00012 0.00310 -0.00184 0.00125 -1.26581 D12 0.96581 0.00020 0.00076 0.00268 0.00343 0.96924 D13 2.96833 0.00033 0.00026 0.00746 0.00770 2.97603 D14 0.87929 0.00007 0.00334 -0.00127 0.00206 0.88136 D15 3.11216 0.00015 0.00099 0.00325 0.00424 3.11640 D16 -1.16850 0.00029 0.00050 0.00802 0.00851 -1.15999 D17 3.00317 0.00009 0.00231 0.00202 0.00434 3.00751 D18 -1.04714 0.00017 -0.00003 0.00655 0.00652 -1.04063 D19 0.95538 0.00031 -0.00052 0.01132 0.01079 0.96617 D20 -0.95500 0.00011 0.00096 0.00030 0.00127 -0.95373 D21 -3.06332 -0.00002 0.00057 -0.00193 -0.00135 -3.06467 D22 1.18143 0.00001 0.00087 -0.00348 -0.00260 1.17883 D23 1.04431 0.00000 0.00014 0.00125 0.00138 1.04569 D24 -1.06401 -0.00012 -0.00025 -0.00098 -0.00123 -1.06524 D25 -3.10244 -0.00010 0.00005 -0.00253 -0.00249 -3.10493 D26 -3.12048 0.00013 0.00092 0.00156 0.00248 -3.11800 D27 1.05439 0.00001 0.00053 -0.00067 -0.00014 1.05426 D28 -0.98404 0.00004 0.00083 -0.00222 -0.00139 -0.98543 D29 1.01824 0.00032 0.00238 0.00672 0.00911 1.02735 D30 -2.12788 -0.00017 0.00060 -0.03610 -0.03551 -2.16340 D31 3.13542 0.00041 0.00293 0.00606 0.00900 -3.13877 D32 -0.01071 -0.00008 0.00115 -0.03677 -0.03562 -0.04633 D33 -1.00660 0.00056 0.00249 0.00781 0.01029 -0.99631 D34 2.13046 0.00006 0.00071 -0.03502 -0.03433 2.09613 D35 -0.97119 -0.00036 -0.00146 0.00573 0.00423 -0.96695 D36 1.25886 -0.00016 -0.00406 0.01292 0.00883 1.26769 D37 -2.97482 -0.00014 -0.00138 0.00539 0.00399 -2.97084 D38 -3.11805 -0.00026 -0.00143 0.00589 0.00444 -3.11361 D39 -0.88800 -0.00006 -0.00403 0.01308 0.00904 -0.87896 D40 1.16150 -0.00004 -0.00135 0.00554 0.00420 1.16570 D41 1.04194 -0.00034 -0.00043 0.00297 0.00255 1.04448 D42 -3.01120 -0.00014 -0.00303 0.01016 0.00714 -3.00406 D43 -0.96170 -0.00012 -0.00035 0.00263 0.00230 -0.95940 D44 3.05895 -0.00002 -0.00081 0.00527 0.00449 3.06344 D45 -1.18567 -0.00004 -0.00118 0.00630 0.00514 -1.18053 D46 0.95051 -0.00012 -0.00132 0.00501 0.00372 0.95423 D47 1.05878 0.00019 0.00046 0.00586 0.00631 1.06509 D48 3.09734 0.00018 0.00009 0.00689 0.00697 3.10431 D49 -1.04966 0.00010 -0.00005 0.00560 0.00554 -1.04411 D50 -1.05940 0.00002 -0.00023 0.00526 0.00504 -1.05436 D51 0.97917 0.00000 -0.00060 0.00629 0.00569 0.98486 D52 3.11535 -0.00008 -0.00074 0.00500 0.00427 3.11962 D53 0.00474 0.00005 0.00025 -0.00837 -0.00814 -0.00340 D54 -2.20932 -0.00005 0.00198 -0.01361 -0.01165 -2.22096 D55 2.04856 -0.00003 0.00161 -0.01202 -0.01041 2.03815 D56 2.22488 -0.00003 -0.00102 -0.00830 -0.00934 2.21554 D57 0.01082 -0.00013 0.00071 -0.01354 -0.01284 -0.00202 D58 -2.01449 -0.00011 0.00034 -0.01195 -0.01160 -2.02609 D59 -2.03709 -0.00015 0.00034 -0.01269 -0.01236 -2.04945 D60 2.03204 -0.00025 0.00207 -0.01794 -0.01587 2.01617 D61 0.00673 -0.00022 0.00171 -0.01635 -0.01463 -0.00789 D62 -2.25947 0.00008 -0.00488 0.01762 0.01276 -2.24670 D63 1.90581 0.00021 -0.00646 0.02452 0.01808 1.92389 D64 -0.20633 0.00006 -0.00529 0.02128 0.01602 -0.19031 D65 2.24933 -0.00009 0.00242 0.00537 0.00779 2.25712 D66 0.19656 -0.00008 0.00219 0.00518 0.00737 0.20393 D67 -1.91865 -0.00013 0.00391 0.00134 0.00524 -1.91341 D68 0.00422 0.00001 -0.00003 -0.00610 -0.00613 -0.00191 D69 2.09627 0.00012 0.00013 -0.00294 -0.00280 2.09347 D70 -2.12085 0.00007 0.00011 -0.00304 -0.00292 -2.12376 D71 -2.08815 -0.00012 -0.00038 -0.00710 -0.00747 -2.09562 D72 0.00391 0.00000 -0.00021 -0.00393 -0.00414 -0.00024 D73 2.06997 -0.00006 -0.00023 -0.00404 -0.00426 2.06571 D74 2.12906 -0.00004 -0.00032 -0.00610 -0.00641 2.12265 D75 -2.06207 0.00007 -0.00015 -0.00293 -0.00309 -2.06515 D76 0.00400 0.00002 -0.00017 -0.00304 -0.00320 0.00080 D77 0.33626 -0.00046 0.00688 -0.02002 -0.01312 0.32315 D78 2.34740 0.00077 0.00528 -0.02102 -0.01573 2.33166 D79 -1.72004 -0.00060 0.00408 -0.02706 -0.02297 -1.74301 D80 -0.33260 0.00049 -0.00568 0.00935 0.00365 -0.32894 D81 -2.35836 0.00083 -0.00236 0.01189 0.00952 -2.34883 D82 1.71748 0.00078 -0.00211 0.01832 0.01622 1.73370 Item Value Threshold Converged? Maximum Force 0.004912 0.000450 NO RMS Force 0.000698 0.000300 NO Maximum Displacement 0.042885 0.001800 NO RMS Displacement 0.008681 0.001200 NO Predicted change in Energy=-1.303966D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.896515 -0.151283 -0.203243 2 6 0 -1.384510 -0.256335 -0.289948 3 6 0 -2.291907 2.174212 -0.037680 4 6 0 -3.364024 1.100348 -0.079883 5 1 0 -3.485665 -1.054097 -0.223009 6 1 0 -4.396751 1.387821 0.034944 7 6 0 -0.956348 0.594861 -1.514889 8 1 0 -1.221328 0.114398 -2.474147 9 6 0 -1.494995 2.045865 -1.363449 10 1 0 -2.069901 2.406478 -2.235182 11 1 0 -2.705047 3.196407 0.067303 12 1 0 -1.027325 -1.298729 -0.401158 13 6 0 -1.341434 1.836146 1.141932 14 1 0 -0.504221 2.560181 1.143306 15 1 0 -1.874316 1.957391 2.098517 16 6 0 -0.802554 0.396870 0.991712 17 1 0 0.301882 0.405872 0.918240 18 1 0 -1.062758 -0.212393 1.871802 19 8 0 0.486857 0.719054 -1.520364 20 8 0 -0.319018 2.885088 -1.283205 21 6 0 0.835351 2.110391 -1.644768 22 1 0 1.614354 2.331239 -0.900478 23 1 0 1.098819 2.319860 -2.692222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518128 0.000000 3 C 2.408504 2.606639 0.000000 4 C 1.341776 2.408982 1.518026 0.000000 5 H 1.078221 2.248501 3.446939 2.162617 0.000000 6 H 2.162471 3.447085 2.248122 1.078123 2.619080 7 C 2.457925 1.551882 2.541695 2.848098 3.284123 8 H 2.834404 2.221440 3.365315 3.360914 3.400034 9 C 2.852683 2.542585 1.552161 2.456586 3.856570 10 H 3.369601 3.368125 2.220866 2.833027 4.246034 11 H 3.364058 3.713876 1.107514 2.202131 4.331331 12 H 2.202198 1.107490 3.713840 3.364365 2.476897 13 C 2.859659 2.535866 1.552151 2.474895 3.848935 14 H 3.858537 3.280532 2.177044 3.435954 4.880454 15 H 3.284737 3.293215 2.187403 2.774740 4.129769 16 C 2.472461 1.551774 2.537078 2.864319 3.283281 17 H 3.434806 2.177649 3.281547 3.862307 4.216571 18 H 2.769876 2.186006 3.294361 3.290621 3.311673 19 O 3.733564 2.442810 3.469490 4.129123 4.539618 20 O 4.126665 3.462712 2.439050 3.728987 5.164189 21 C 4.595649 3.516349 3.516610 4.593888 5.541350 22 H 5.195864 4.007677 4.003493 5.193527 6.158706 23 H 5.316414 4.309828 4.308692 5.313049 6.204683 6 7 8 9 10 6 H 0.000000 7 C 3.855793 0.000000 8 H 4.242694 1.105095 0.000000 9 C 3.287660 1.555149 2.244797 0.000000 10 H 3.406664 2.245168 2.455772 1.104752 0.000000 11 H 2.476669 3.511314 4.261358 2.198869 2.515718 12 H 4.331370 2.197980 2.516317 3.511557 4.263704 13 C 3.280454 2.957665 4.006853 2.518829 3.501549 14 H 4.213630 3.336601 4.425163 2.744080 3.726816 15 H 3.308386 3.969365 4.973156 3.483808 4.361293 16 C 3.849108 2.519107 3.502476 2.957269 4.007185 17 H 4.880736 2.745720 3.730069 3.335333 4.424008 18 H 4.129193 3.483197 4.361102 3.969056 4.973946 19 O 5.168738 1.448549 2.047732 2.390144 3.145692 20 O 4.539519 2.388516 3.147893 1.446947 2.049614 21 C 5.542421 2.350295 2.983586 2.348152 2.979387 22 H 6.156170 3.162439 3.928347 3.156554 3.919290 23 H 6.205434 2.930093 3.208535 2.927214 3.202682 11 12 13 14 15 11 H 0.000000 12 H 4.820836 0.000000 13 C 2.205579 3.508167 0.000000 14 H 2.531047 4.189296 1.106867 0.000000 15 H 2.520139 4.191431 1.101689 1.775653 0.000000 16 C 3.508762 2.205826 1.544173 2.189040 2.192925 17 H 4.189607 2.532443 2.190025 2.311170 2.921662 18 H 4.192045 2.519471 2.192460 2.920589 2.327658 19 O 4.341223 2.759859 3.417362 3.386314 4.494988 20 O 2.759335 4.334055 2.833179 2.455162 3.836094 21 C 4.079834 4.078998 3.546731 3.125720 4.623623 22 H 4.510249 4.517130 3.626740 2.952597 4.615686 23 H 4.780451 4.781595 4.570509 4.163985 5.649964 16 17 18 19 20 16 C 0.000000 17 H 1.106914 0.000000 18 H 1.101575 1.775888 0.000000 19 O 2.841990 2.465581 3.843917 0.000000 20 O 3.405918 3.373187 4.483482 2.323226 0.000000 21 C 3.545407 3.123937 4.622165 1.439702 1.436472 22 H 3.628169 2.955902 4.617633 2.062680 2.047231 23 H 4.569954 4.163399 5.649340 2.076133 2.077275 21 22 23 21 C 0.000000 22 H 1.099812 0.000000 23 H 1.100206 1.864471 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.017464 0.674662 -0.706444 2 6 0 0.808010 1.303607 -0.038339 3 6 0 0.809842 -1.303007 -0.049659 4 6 0 2.015347 -0.667062 -0.718040 5 1 0 2.790357 1.315566 -1.099431 6 1 0 2.793989 -1.303501 -1.106642 7 6 0 -0.436276 0.779955 -0.803765 8 1 0 -0.534202 1.232847 -1.807027 9 6 0 -0.437198 -0.775188 -0.808277 10 1 0 -0.537617 -1.222915 -1.813232 11 1 0 0.835142 -2.410025 -0.071068 12 1 0 0.831165 2.410771 -0.052000 13 6 0 0.756334 -0.777443 1.409824 14 1 0 -0.160875 -1.164008 1.894025 15 1 0 1.612646 -1.170458 1.980776 16 6 0 0.753597 0.766714 1.416579 17 1 0 -0.164686 1.147139 1.903705 18 1 0 1.609059 1.157177 1.990331 19 8 0 -1.630419 1.163091 -0.078834 20 8 0 -1.624868 -1.160128 -0.076896 21 6 0 -2.453246 -0.002329 0.114794 22 1 0 -2.780636 -0.013901 1.164684 23 1 0 -3.255291 -0.001854 -0.638316 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0271911 1.1697986 1.0593103 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 388.5315059947 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: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\2\at3815minexopdtex2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.003491 -0.000466 -0.001185 Ang= -0.43 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) = -0.112136998635 A.U. after 12 cycles NFock= 11 Conv=0.26D-08 -V/T= 0.9970 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 0.000356996 0.000059551 -0.000962707 2 6 -0.000594725 -0.000427988 0.000310855 3 6 -0.000748826 -0.000127109 0.000034821 4 6 0.000565553 0.000079991 0.001910584 5 1 -0.000118409 0.000135382 -0.000186613 6 1 -0.000137057 -0.000077381 -0.000992642 7 6 0.000695399 -0.001088782 -0.000114820 8 1 -0.000428465 -0.000043720 -0.000044628 9 6 -0.001020710 0.000671244 0.000682117 10 1 -0.000234639 -0.000179513 -0.000256879 11 1 0.000187907 -0.000248061 0.000343756 12 1 0.000024601 0.000204554 0.000451593 13 6 0.000373008 0.000315641 -0.000374009 14 1 -0.000077392 0.000035540 0.000014114 15 1 -0.000183393 0.000018585 0.000146991 16 6 0.000363625 0.000106509 -0.000362893 17 1 -0.000146010 -0.000017564 -0.000029636 18 1 -0.000022526 -0.000200318 0.000290528 19 8 0.000196088 0.001688541 -0.001247853 20 8 -0.000204093 0.000604892 -0.001923563 21 6 0.000623818 -0.000668799 0.002806358 22 1 0.000591295 -0.000771564 -0.000790610 23 1 -0.000062044 -0.000069633 0.000295138 ------------------------------------------------------------------- Cartesian Forces: Max 0.002806358 RMS 0.000676330 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001470537 RMS 0.000291030 Search for a local minimum. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 DE= -9.55D-05 DEPred=-1.30D-04 R= 7.32D-01 TightC=F SS= 1.41D+00 RLast= 1.13D-01 DXNew= 4.0363D+00 3.3867D-01 Trust test= 7.32D-01 RLast= 1.13D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00448 0.00500 0.00655 0.01019 0.01110 Eigenvalues --- 0.01814 0.02118 0.02561 0.03297 0.03716 Eigenvalues --- 0.04114 0.04404 0.04478 0.04970 0.05102 Eigenvalues --- 0.05175 0.05207 0.05678 0.05944 0.06952 Eigenvalues --- 0.07645 0.07774 0.07939 0.07964 0.08571 Eigenvalues --- 0.08801 0.08916 0.09390 0.09729 0.10992 Eigenvalues --- 0.11597 0.12042 0.14650 0.15723 0.15871 Eigenvalues --- 0.16128 0.19037 0.21094 0.22887 0.24905 Eigenvalues --- 0.25561 0.26621 0.27210 0.27568 0.27646 Eigenvalues --- 0.29710 0.29853 0.30345 0.31413 0.31444 Eigenvalues --- 0.31468 0.31553 0.31579 0.31582 0.31582 Eigenvalues --- 0.31590 0.31661 0.32272 0.35470 0.39703 Eigenvalues --- 0.41675 0.46986 0.66272 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 RFO step: Lambda=-3.49301986D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.81171 0.25098 -0.06269 Iteration 1 RMS(Cart)= 0.00495737 RMS(Int)= 0.00004162 Iteration 2 RMS(Cart)= 0.00004549 RMS(Int)= 0.00002060 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002060 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86885 -0.00030 -0.00012 0.00010 -0.00002 2.86883 R2 2.53559 0.00003 -0.00167 0.00533 0.00368 2.53927 R3 2.03754 -0.00005 -0.00028 0.00058 0.00029 2.03783 R4 2.93263 0.00017 -0.00068 0.00133 0.00064 2.93327 R5 2.09285 -0.00023 -0.00002 -0.00041 -0.00042 2.09243 R6 2.93243 0.00007 0.00029 0.00007 0.00036 2.93279 R7 2.86865 -0.00029 -0.00012 0.00022 0.00012 2.86877 R8 2.93316 0.00022 -0.00036 0.00226 0.00191 2.93507 R9 2.09290 -0.00027 0.00004 -0.00070 -0.00066 2.09224 R10 2.93314 -0.00005 -0.00008 -0.00028 -0.00037 2.93277 R11 2.03736 0.00000 -0.00026 0.00060 0.00034 2.03770 R12 2.08833 0.00016 -0.00038 0.00131 0.00093 2.08925 R13 2.93881 0.00050 -0.00059 -0.00084 -0.00144 2.93736 R14 2.73736 0.00024 -0.00012 -0.00050 -0.00064 2.73672 R15 2.08768 0.00027 -0.00018 -0.00001 -0.00018 2.08749 R16 2.73433 0.00089 -0.00080 0.00007 -0.00072 2.73361 R17 2.09167 -0.00004 0.00007 -0.00028 -0.00021 2.09147 R18 2.08189 0.00022 0.00005 -0.00012 -0.00008 2.08181 R19 2.91806 0.00037 -0.00003 0.00099 0.00095 2.91902 R20 2.09176 -0.00014 0.00011 -0.00068 -0.00057 2.09119 R21 2.08168 0.00035 0.00001 0.00026 0.00027 2.08195 R22 2.72064 -0.00122 -0.00042 -0.00341 -0.00384 2.71680 R23 2.71454 0.00078 -0.00290 0.00240 -0.00049 2.71405 R24 2.07834 -0.00027 0.00096 -0.00644 -0.00548 2.07286 R25 2.07909 -0.00031 -0.00069 0.00052 -0.00017 2.07891 A1 2.00074 0.00011 -0.00002 -0.00049 -0.00050 2.00024 A2 2.07741 0.00011 -0.00054 0.00069 0.00013 2.07754 A3 2.20479 -0.00022 0.00054 -0.00034 0.00019 2.20497 A4 1.85658 -0.00029 0.00031 -0.00293 -0.00263 1.85395 A5 1.97369 0.00008 -0.00012 0.00035 0.00024 1.97393 A6 1.87257 0.00020 0.00016 0.00158 0.00174 1.87431 A7 1.92624 0.00010 -0.00052 0.00104 0.00052 1.92676 A8 1.89397 0.00002 -0.00021 0.00043 0.00023 1.89420 A9 1.93712 -0.00011 0.00038 -0.00054 -0.00016 1.93696 A10 1.85497 -0.00024 0.00100 0.00066 0.00166 1.85663 A11 1.97370 0.00011 -0.00017 0.00038 0.00021 1.97391 A12 1.87500 0.00013 -0.00057 -0.00085 -0.00142 1.87358 A13 1.92710 0.00011 -0.00064 0.00076 0.00012 1.92721 A14 1.89308 0.00001 0.00004 -0.00096 -0.00091 1.89216 A15 1.93630 -0.00013 0.00036 -0.00006 0.00030 1.93660 A16 2.00023 0.00013 0.00012 -0.00002 0.00007 2.00030 A17 2.20468 -0.00024 0.00060 0.00002 0.00054 2.20522 A18 2.07708 0.00013 -0.00048 0.00091 0.00036 2.07744 A19 1.96117 -0.00003 0.00050 -0.00256 -0.00206 1.95911 A20 1.91701 -0.00006 -0.00006 0.00038 0.00033 1.91734 A21 1.90169 0.00028 -0.00051 0.00285 0.00236 1.90405 A22 1.99011 -0.00008 0.00020 0.00061 0.00081 1.99092 A23 1.84719 0.00007 0.00001 -0.00168 -0.00166 1.84554 A24 1.83948 -0.00017 -0.00023 0.00072 0.00045 1.83993 A25 1.91576 -0.00003 -0.00015 0.00095 0.00079 1.91655 A26 1.96039 0.00008 0.00000 0.00098 0.00096 1.96135 A27 1.89858 0.00029 -0.00014 -0.00078 -0.00089 1.89769 A28 1.99102 -0.00014 0.00029 0.00014 0.00044 1.99146 A29 1.83906 -0.00034 0.00012 -0.00039 -0.00030 1.83876 A30 1.85186 0.00014 -0.00012 -0.00114 -0.00126 1.85060 A31 1.89826 -0.00003 -0.00008 0.00048 0.00040 1.89866 A32 1.91742 -0.00006 0.00016 -0.00065 -0.00050 1.91692 A33 1.92066 0.00002 -0.00043 0.00003 -0.00040 1.92026 A34 1.86794 0.00001 0.00000 0.00034 0.00033 1.86828 A35 1.92395 0.00013 -0.00005 0.00064 0.00059 1.92454 A36 1.93461 -0.00007 0.00041 -0.00080 -0.00039 1.93422 A37 1.91965 -0.00001 -0.00014 0.00111 0.00098 1.92062 A38 1.89947 -0.00004 -0.00034 0.00008 -0.00027 1.89920 A39 1.91608 0.00003 0.00034 -0.00034 0.00000 1.91608 A40 1.92524 0.00010 -0.00029 -0.00017 -0.00046 1.92478 A41 1.93409 -0.00007 0.00051 -0.00073 -0.00022 1.93387 A42 1.86838 -0.00001 -0.00008 0.00002 -0.00006 1.86832 A43 1.90112 0.00080 -0.00061 0.00459 0.00384 1.90496 A44 1.90325 0.00013 0.00031 0.00266 0.00289 1.90614 A45 1.88065 -0.00012 0.00097 0.00051 0.00137 1.88202 A46 1.88287 -0.00021 0.00188 0.00458 0.00646 1.88933 A47 1.90099 -0.00040 -0.00298 -0.00332 -0.00628 1.89471 A48 1.86562 0.00147 -0.00022 0.00685 0.00664 1.87226 A49 1.90646 -0.00034 -0.00167 -0.00363 -0.00528 1.90118 A50 2.02244 -0.00035 0.00208 -0.00448 -0.00239 2.02005 D1 -1.01459 -0.00037 -0.00203 -0.00567 -0.00769 -1.02228 D2 -3.13168 -0.00034 -0.00152 -0.00518 -0.00670 -3.13838 D3 1.00972 -0.00039 -0.00204 -0.00585 -0.00789 1.00184 D4 2.14938 -0.00021 -0.00087 0.00036 -0.00051 2.14887 D5 0.03229 -0.00019 -0.00036 0.00085 0.00048 0.03277 D6 -2.10949 -0.00024 -0.00089 0.00018 -0.00070 -2.11019 D7 -0.00919 0.00025 0.00357 0.00637 0.00993 0.00074 D8 -3.09743 -0.00019 -0.00638 -0.01400 -0.02037 -3.11780 D9 3.10812 0.00009 0.00230 -0.00016 0.00213 3.11025 D10 0.01988 -0.00035 -0.00765 -0.02053 -0.02817 -0.00829 D11 -1.26581 0.00024 -0.00158 0.00513 0.00355 -1.26226 D12 0.96924 0.00006 -0.00098 0.00425 0.00328 0.97252 D13 2.97603 -0.00002 -0.00156 0.00691 0.00532 2.98135 D14 0.88136 0.00021 -0.00184 0.00431 0.00248 0.88383 D15 3.11640 0.00003 -0.00123 0.00343 0.00221 3.11861 D16 -1.15999 -0.00005 -0.00182 0.00609 0.00425 -1.15574 D17 3.00751 0.00014 -0.00182 0.00457 0.00275 3.01026 D18 -1.04063 -0.00003 -0.00122 0.00369 0.00248 -1.03814 D19 0.96617 -0.00011 -0.00180 0.00635 0.00452 0.97069 D20 -0.95373 0.00026 -0.00066 0.00144 0.00079 -0.95294 D21 -3.06467 0.00016 0.00000 0.00091 0.00092 -3.06374 D22 1.17883 0.00018 0.00011 0.00103 0.00115 1.17998 D23 1.04569 0.00003 -0.00032 -0.00095 -0.00127 1.04442 D24 -1.06524 -0.00007 0.00034 -0.00148 -0.00114 -1.06638 D25 -3.10493 -0.00005 0.00045 -0.00136 -0.00091 -3.10584 D26 -3.11800 0.00009 -0.00087 0.00029 -0.00058 -3.11858 D27 1.05426 0.00000 -0.00021 -0.00024 -0.00045 1.05381 D28 -0.98543 0.00002 -0.00010 -0.00012 -0.00022 -0.98565 D29 1.02735 -0.00002 -0.00275 -0.00538 -0.00813 1.01922 D30 -2.16340 0.00037 0.00643 0.01335 0.01979 -2.14361 D31 -3.13877 0.00002 -0.00297 -0.00377 -0.00673 3.13768 D32 -0.04633 0.00041 0.00621 0.01497 0.02119 -0.02514 D33 -0.99631 0.00002 -0.00302 -0.00420 -0.00721 -1.00353 D34 2.09613 0.00041 0.00615 0.01454 0.02071 2.11684 D35 -0.96695 -0.00004 -0.00016 0.00293 0.00276 -0.96419 D36 1.26769 -0.00018 0.00010 0.00464 0.00473 1.27243 D37 -2.97084 0.00023 -0.00015 0.00332 0.00319 -2.96765 D38 -3.11361 -0.00008 -0.00022 0.00160 0.00138 -3.11222 D39 -0.87896 -0.00023 0.00005 0.00331 0.00336 -0.87561 D40 1.16570 0.00018 -0.00020 0.00199 0.00181 1.16750 D41 1.04448 0.00000 -0.00029 0.00182 0.00152 1.04601 D42 -3.00406 -0.00014 -0.00003 0.00353 0.00349 -3.00056 D43 -0.95940 0.00026 -0.00028 0.00221 0.00194 -0.95745 D44 3.06344 -0.00011 -0.00049 0.00201 0.00152 3.06496 D45 -1.18053 -0.00015 -0.00046 0.00232 0.00187 -1.17866 D46 0.95423 -0.00026 -0.00013 0.00091 0.00079 0.95502 D47 1.06509 0.00010 -0.00139 0.00215 0.00076 1.06586 D48 3.10431 0.00006 -0.00135 0.00246 0.00112 3.10542 D49 -1.04411 -0.00005 -0.00102 0.00105 0.00003 -1.04408 D50 -1.05436 0.00004 -0.00085 0.00187 0.00102 -1.05334 D51 0.98486 0.00000 -0.00081 0.00218 0.00138 0.98623 D52 3.11962 -0.00012 -0.00048 0.00077 0.00029 3.11991 D53 -0.00340 0.00004 0.00143 -0.00346 -0.00203 -0.00543 D54 -2.22096 0.00006 0.00133 -0.00568 -0.00434 -2.22531 D55 2.03815 0.00018 0.00126 -0.00412 -0.00285 2.03530 D56 2.21554 -0.00011 0.00220 -0.00611 -0.00391 2.21163 D57 -0.00202 -0.00009 0.00211 -0.00833 -0.00622 -0.00824 D58 -2.02609 0.00003 0.00204 -0.00678 -0.00473 -2.03082 D59 -2.04945 -0.00017 0.00218 -0.00738 -0.00521 -2.05466 D60 2.01617 -0.00015 0.00209 -0.00960 -0.00752 2.00865 D61 -0.00789 -0.00003 0.00201 -0.00805 -0.00603 -0.01392 D62 -2.24670 0.00039 -0.00028 0.01694 0.01668 -2.23002 D63 1.92389 0.00023 -0.00060 0.01940 0.01881 1.94269 D64 -0.19031 0.00037 -0.00072 0.01917 0.01847 -0.17183 D65 2.25712 -0.00058 -0.00251 -0.00596 -0.00850 2.24862 D66 0.20393 -0.00051 -0.00234 -0.00648 -0.00883 0.19510 D67 -1.91341 -0.00025 -0.00268 -0.00588 -0.00855 -1.92196 D68 -0.00191 0.00004 0.00117 -0.00049 0.00068 -0.00123 D69 2.09347 0.00005 0.00047 0.00021 0.00068 2.09415 D70 -2.12376 0.00006 0.00050 -0.00033 0.00018 -2.12359 D71 -2.09562 -0.00002 0.00157 -0.00151 0.00006 -2.09555 D72 -0.00024 -0.00001 0.00087 -0.00081 0.00006 -0.00017 D73 2.06571 0.00000 0.00090 -0.00134 -0.00044 2.06527 D74 2.12265 -0.00006 0.00135 -0.00183 -0.00048 2.12217 D75 -2.06515 -0.00005 0.00065 -0.00113 -0.00048 -2.06563 D76 0.00080 -0.00005 0.00068 -0.00166 -0.00098 -0.00019 D77 0.32315 -0.00071 -0.00052 -0.02426 -0.02479 0.29836 D78 2.33166 0.00083 0.00067 -0.01370 -0.01303 2.31863 D79 -1.74301 -0.00001 0.00255 -0.01840 -0.01585 -1.75886 D80 -0.32894 0.00079 0.00178 0.01896 0.02074 -0.30820 D81 -2.34883 0.00035 -0.00077 0.00995 0.00918 -2.33966 D82 1.73370 0.00004 -0.00214 0.01329 0.01114 1.74484 Item Value Threshold Converged? Maximum Force 0.001471 0.000450 NO RMS Force 0.000291 0.000300 YES Maximum Displacement 0.023127 0.001800 NO RMS Displacement 0.004952 0.001200 NO Predicted change in Energy=-6.787660D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.895690 -0.152863 -0.203612 2 6 0 -1.383578 -0.256448 -0.290061 3 6 0 -2.292797 2.174745 -0.036718 4 6 0 -3.364093 1.099739 -0.072555 5 1 0 -3.484116 -1.056350 -0.222600 6 1 0 -4.398395 1.388278 0.025939 7 6 0 -0.960045 0.594580 -1.517155 8 1 0 -1.229966 0.111986 -2.474530 9 6 0 -1.497652 2.045034 -1.364595 10 1 0 -2.072115 2.407175 -2.235862 11 1 0 -2.706148 3.196524 0.067807 12 1 0 -1.025161 -1.298235 -0.400747 13 6 0 -1.339099 1.838595 1.140576 14 1 0 -0.502679 2.563378 1.139783 15 1 0 -1.870287 1.959567 2.098091 16 6 0 -0.799812 0.398982 0.989873 17 1 0 0.304155 0.408875 0.914077 18 1 0 -1.057588 -0.209679 1.871273 19 8 0 0.482787 0.718322 -1.532602 20 8 0 -0.321292 2.883156 -1.285351 21 6 0 0.835766 2.108115 -1.636403 22 1 0 1.610202 2.322548 -0.889754 23 1 0 1.106251 2.323622 -2.680742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518119 0.000000 3 C 2.410205 2.607980 0.000000 4 C 1.343722 2.410185 1.518090 0.000000 5 H 1.078375 2.248700 3.448733 2.164634 0.000000 6 H 2.164701 3.448783 2.248555 1.078302 2.621809 7 C 2.455766 1.552221 2.542605 2.849825 3.282129 8 H 2.828754 2.220641 3.365636 3.361494 3.393727 9 C 2.851867 2.542529 1.553170 2.458974 3.856004 10 H 3.370773 3.369734 2.222377 2.838749 4.247702 11 H 3.365707 3.714872 1.107166 2.202066 4.333186 12 H 2.202185 1.107265 3.714971 3.365798 2.477237 13 C 2.862817 2.537302 1.551954 2.473499 3.852279 14 H 3.861240 3.282050 2.177089 3.435068 4.883389 15 H 3.288107 3.294067 2.186831 2.771726 4.133498 16 C 2.474195 1.551967 2.536972 2.862753 3.285356 17 H 3.435664 2.177394 3.281229 3.860930 4.217809 18 H 2.772543 2.186280 3.294184 3.288314 3.314995 19 O 3.733535 2.444872 3.473140 4.132276 4.538929 20 O 4.124936 3.460660 2.438804 3.729623 5.162615 21 C 4.592241 3.511308 3.514447 4.593611 5.538416 22 H 5.186667 3.996695 3.997865 5.187166 6.149318 23 H 5.318335 4.309451 4.308892 5.318318 6.207909 6 7 8 9 10 6 H 0.000000 7 C 3.851408 0.000000 8 H 4.233227 1.105586 0.000000 9 C 3.283173 1.554385 2.245058 0.000000 10 H 3.400805 2.244713 2.456434 1.104654 0.000000 11 H 2.476935 3.511565 4.261099 2.199584 2.516339 12 H 4.333373 2.198490 2.516197 3.511367 4.265422 13 C 3.287019 2.958850 4.007753 2.518659 3.501562 14 H 4.218781 3.338364 4.427361 2.744187 3.725924 15 H 3.318360 3.970105 4.973171 3.483728 4.361679 16 C 3.854566 2.519747 3.502783 2.956347 4.007114 17 H 4.884874 2.746558 3.731532 3.334047 4.422893 18 H 4.137598 3.483934 4.361099 3.968404 4.974510 19 O 5.167575 1.448211 2.046557 2.389671 3.142343 20 O 4.536179 2.387325 3.149479 1.446565 2.048271 21 C 5.538772 2.351584 2.992364 2.350042 2.984052 22 H 6.149358 3.160012 3.932513 3.156144 3.921560 23 H 6.205008 2.934808 3.223626 2.930898 3.210438 11 12 13 14 15 11 H 0.000000 12 H 4.821631 0.000000 13 C 2.205364 3.509122 0.000000 14 H 2.530866 4.190260 1.106757 0.000000 15 H 2.520075 4.191862 1.101649 1.775752 0.000000 16 C 3.508641 2.205709 1.544677 2.189834 2.193055 17 H 4.189162 2.531812 2.189905 2.311667 2.921426 18 H 4.191952 2.519540 2.192850 2.921104 2.327564 19 O 4.344203 2.760708 3.423472 3.393673 4.501064 20 O 2.759851 4.331511 2.830576 2.452842 3.834069 21 C 4.078495 4.073465 3.537555 3.115431 4.614243 22 H 4.506844 4.504924 3.613147 2.939607 4.601389 23 H 4.780258 4.781124 4.562616 4.152415 5.641770 16 17 18 19 20 16 C 0.000000 17 H 1.106610 0.000000 18 H 1.101718 1.775719 0.000000 19 O 2.847792 2.472632 3.849715 0.000000 20 O 3.402462 3.369085 4.480183 2.322537 0.000000 21 C 3.534626 3.110463 4.610939 1.437670 1.436213 22 H 3.611270 2.936275 4.599190 2.063458 2.049743 23 H 4.561878 4.151186 5.640980 2.069764 2.073179 21 22 23 21 C 0.000000 22 H 1.096913 0.000000 23 H 1.100113 1.860539 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.016273 0.682764 -0.701425 2 6 0 0.805705 1.304957 -0.029052 3 6 0 0.811977 -1.302871 -0.056435 4 6 0 2.019731 -0.660885 -0.715055 5 1 0 2.788552 1.327677 -1.089455 6 1 0 2.791809 -1.293924 -1.122354 7 6 0 -0.435365 0.783576 -0.801901 8 1 0 -0.528146 1.242673 -1.803370 9 6 0 -0.434770 -0.770757 -0.814601 10 1 0 -0.535375 -1.213683 -1.821555 11 1 0 0.838500 -2.409345 -0.085231 12 1 0 0.826790 2.412007 -0.034740 13 6 0 0.753541 -0.786851 1.406052 14 1 0 -0.163974 -1.178090 1.885642 15 1 0 1.609464 -1.181776 1.976193 16 6 0 0.748770 0.757735 1.422123 17 1 0 -0.170994 1.133444 1.909424 18 1 0 1.602337 1.145648 2.000682 19 8 0 -1.634398 1.162331 -0.083444 20 8 0 -1.622464 -1.160174 -0.086392 21 6 0 -2.448839 -0.004302 0.122826 22 1 0 -2.769190 -0.018523 1.171821 23 1 0 -3.257016 -0.003559 -0.623565 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0257885 1.1703303 1.0598767 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 388.5425721926 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: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\2\at3815minexopdtex2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002801 0.000500 -0.000568 Ang= -0.33 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) = -0.112216802783 A.U. after 11 cycles NFock= 10 Conv=0.75D-08 -V/T= 0.9970 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 -0.000354849 0.002211303 0.000539111 2 6 -0.000740078 0.000031376 0.000347183 3 6 -0.000625455 -0.000708687 0.000215400 4 6 0.001267872 -0.001821655 -0.000831655 5 1 -0.000097402 0.000365274 -0.000354230 6 1 0.000129784 -0.000302632 -0.000090156 7 6 0.000625064 -0.001373123 -0.000265307 8 1 -0.000310701 0.000090245 0.000031460 9 6 -0.001141780 0.000734527 0.001080381 10 1 -0.000347611 -0.000168233 -0.000213944 11 1 0.000147314 -0.000134427 0.000313129 12 1 0.000055712 0.000143448 0.000429600 13 6 0.000409568 0.000007090 -0.000400521 14 1 -0.000043701 0.000002760 0.000036980 15 1 -0.000152592 0.000033233 0.000209428 16 6 0.000196191 0.000234424 -0.000413561 17 1 -0.000029055 -0.000041190 -0.000023150 18 1 -0.000035753 -0.000150312 0.000212809 19 8 0.000140168 0.000071749 -0.000479536 20 8 -0.000187430 0.001288841 -0.001338365 21 6 -0.000343137 -0.000172869 0.000707949 22 1 0.001045618 -0.000603869 0.000418706 23 1 0.000392253 0.000262730 -0.000131711 ------------------------------------------------------------------- Cartesian Forces: Max 0.002211303 RMS 0.000612936 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002344108 RMS 0.000324291 Search for a local minimum. Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 DE= -7.98D-05 DEPred=-6.79D-05 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 8.07D-02 DXNew= 4.0363D+00 2.4206D-01 Trust test= 1.18D+00 RLast= 8.07D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00347 0.00505 0.00636 0.00969 0.01131 Eigenvalues --- 0.01659 0.02119 0.02809 0.03306 0.03740 Eigenvalues --- 0.04112 0.04432 0.04527 0.05021 0.05118 Eigenvalues --- 0.05164 0.05215 0.05725 0.06331 0.06887 Eigenvalues --- 0.07652 0.07775 0.07942 0.07964 0.08264 Eigenvalues --- 0.08827 0.08928 0.09328 0.09693 0.10975 Eigenvalues --- 0.11342 0.12119 0.14094 0.15609 0.15924 Eigenvalues --- 0.16112 0.18955 0.20925 0.21363 0.24978 Eigenvalues --- 0.25717 0.27210 0.27250 0.27636 0.28169 Eigenvalues --- 0.29849 0.29934 0.30714 0.31372 0.31446 Eigenvalues --- 0.31465 0.31553 0.31580 0.31582 0.31583 Eigenvalues --- 0.31589 0.31660 0.32102 0.34748 0.39834 Eigenvalues --- 0.40362 0.57557 0.72042 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 RFO step: Lambda=-3.34220743D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.35447 -0.19673 -0.11377 -0.04397 Iteration 1 RMS(Cart)= 0.01052210 RMS(Int)= 0.00013943 Iteration 2 RMS(Cart)= 0.00016516 RMS(Int)= 0.00006548 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00006548 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86883 -0.00034 0.00029 -0.00162 -0.00129 2.86754 R2 2.53927 -0.00234 0.00166 -0.00414 -0.00242 2.53684 R3 2.03783 -0.00025 0.00019 -0.00012 0.00007 2.03790 R4 2.93327 -0.00004 0.00047 0.00106 0.00151 2.93478 R5 2.09243 -0.00016 -0.00006 -0.00076 -0.00081 2.09161 R6 2.93279 -0.00018 0.00005 -0.00128 -0.00124 2.93156 R7 2.86877 -0.00043 0.00028 -0.00139 -0.00109 2.86768 R8 2.93507 -0.00024 0.00091 0.00050 0.00140 2.93647 R9 2.09224 -0.00015 -0.00022 -0.00095 -0.00117 2.09107 R10 2.93277 -0.00003 0.00008 -0.00038 -0.00031 2.93246 R11 2.03770 -0.00021 0.00015 -0.00003 0.00013 2.03782 R12 2.08925 0.00001 0.00069 0.00087 0.00156 2.09081 R13 2.93736 0.00066 -0.00133 0.00061 -0.00078 2.93659 R14 2.73672 0.00016 -0.00043 -0.00207 -0.00255 2.73417 R15 2.08749 0.00029 -0.00020 0.00014 -0.00006 2.08744 R16 2.73361 0.00107 -0.00001 -0.00085 -0.00081 2.73280 R17 2.09147 -0.00003 -0.00015 -0.00035 -0.00050 2.09097 R18 2.08181 0.00026 -0.00031 0.00064 0.00032 2.08214 R19 2.91902 -0.00015 0.00056 -0.00048 0.00007 2.91909 R20 2.09119 -0.00003 -0.00033 -0.00064 -0.00096 2.09023 R21 2.08195 0.00026 -0.00017 0.00088 0.00071 2.08266 R22 2.71680 0.00011 -0.00008 -0.00050 -0.00060 2.71621 R23 2.71405 0.00107 0.00110 0.00054 0.00167 2.71572 R24 2.07286 0.00091 -0.00459 -0.00470 -0.00929 2.06358 R25 2.07891 0.00027 0.00009 0.00082 0.00091 2.07982 A1 2.00024 0.00035 -0.00014 0.00062 0.00044 2.00068 A2 2.07754 0.00008 0.00000 0.00185 0.00177 2.07931 A3 2.20497 -0.00043 0.00007 -0.00183 -0.00184 2.20314 A4 1.85395 -0.00035 -0.00039 -0.00358 -0.00399 1.84996 A5 1.97393 0.00020 0.00011 0.00079 0.00091 1.97484 A6 1.87431 0.00012 -0.00036 0.00302 0.00267 1.87698 A7 1.92676 0.00001 -0.00035 0.00232 0.00198 1.92874 A8 1.89420 0.00026 0.00035 0.00009 0.00044 1.89464 A9 1.93696 -0.00023 0.00061 -0.00267 -0.00206 1.93489 A10 1.85663 -0.00033 0.00097 -0.00288 -0.00193 1.85470 A11 1.97391 0.00020 0.00001 0.00066 0.00070 1.97461 A12 1.87358 0.00012 -0.00116 0.00340 0.00223 1.87581 A13 1.92721 -0.00002 -0.00029 0.00175 0.00147 1.92868 A14 1.89216 0.00023 -0.00035 -0.00086 -0.00119 1.89097 A15 1.93660 -0.00019 0.00078 -0.00212 -0.00135 1.93525 A16 2.00030 0.00035 -0.00004 0.00097 0.00091 2.00122 A17 2.20522 -0.00045 0.00018 -0.00231 -0.00217 2.20305 A18 2.07744 0.00009 0.00002 0.00131 0.00129 2.07874 A19 1.95911 0.00011 -0.00129 -0.00182 -0.00312 1.95599 A20 1.91734 -0.00029 0.00033 0.00012 0.00046 1.91780 A21 1.90405 0.00018 0.00113 0.00252 0.00373 1.90778 A22 1.99092 -0.00007 0.00128 -0.00091 0.00037 1.99129 A23 1.84554 0.00002 -0.00198 0.00042 -0.00152 1.84402 A24 1.83993 0.00008 0.00062 0.00002 0.00048 1.84041 A25 1.91655 -0.00022 0.00049 -0.00101 -0.00054 1.91601 A26 1.96135 0.00007 0.00047 0.00018 0.00064 1.96199 A27 1.89769 0.00028 -0.00124 0.00136 0.00023 1.89792 A28 1.99146 -0.00009 0.00110 -0.00198 -0.00087 1.99058 A29 1.83876 -0.00009 0.00028 0.00137 0.00154 1.84030 A30 1.85060 0.00007 -0.00130 0.00042 -0.00088 1.84972 A31 1.89866 0.00002 0.00024 0.00016 0.00040 1.89907 A32 1.91692 0.00002 -0.00007 -0.00052 -0.00058 1.91634 A33 1.92026 -0.00010 -0.00003 0.00005 0.00002 1.92029 A34 1.86828 -0.00002 0.00020 0.00022 0.00042 1.86869 A35 1.92454 0.00024 0.00007 0.00065 0.00072 1.92525 A36 1.93422 -0.00015 -0.00040 -0.00055 -0.00095 1.93328 A37 1.92062 -0.00012 0.00032 -0.00014 0.00018 1.92080 A38 1.89920 0.00001 0.00027 0.00033 0.00060 1.89980 A39 1.91608 0.00004 -0.00016 -0.00039 -0.00055 1.91553 A40 1.92478 0.00026 -0.00009 0.00065 0.00055 1.92533 A41 1.93387 -0.00015 -0.00045 -0.00057 -0.00100 1.93287 A42 1.86832 -0.00003 0.00012 0.00013 0.00025 1.86857 A43 1.90496 0.00033 0.00204 0.00462 0.00615 1.91111 A44 1.90614 -0.00019 0.00118 0.00221 0.00306 1.90920 A45 1.88202 0.00001 0.00008 0.00228 0.00201 1.88402 A46 1.88933 -0.00056 0.00246 0.00368 0.00616 1.89549 A47 1.89471 0.00002 -0.00149 -0.00102 -0.00241 1.89230 A48 1.87226 0.00091 0.00252 0.00469 0.00726 1.87951 A49 1.90118 -0.00009 -0.00143 -0.00492 -0.00628 1.89490 A50 2.02005 -0.00027 -0.00196 -0.00420 -0.00615 2.01389 D1 -1.02228 -0.00029 -0.00084 0.00177 0.00093 -1.02135 D2 -3.13838 -0.00019 -0.00021 0.00083 0.00062 -3.13776 D3 1.00184 -0.00011 -0.00080 0.00155 0.00075 1.00259 D4 2.14887 -0.00029 0.00214 -0.01998 -0.01785 2.13102 D5 0.03277 -0.00019 0.00277 -0.02091 -0.01816 0.01461 D6 -2.11019 -0.00011 0.00218 -0.02019 -0.01804 -2.12823 D7 0.00074 -0.00006 0.00144 -0.00669 -0.00525 -0.00451 D8 -3.11780 0.00012 -0.00225 -0.00514 -0.00738 -3.12518 D9 3.11025 -0.00005 -0.00180 0.01699 0.01516 3.12541 D10 -0.00829 0.00014 -0.00548 0.01854 0.01303 0.00474 D11 -1.26226 0.00018 0.00051 0.00787 0.00838 -1.25388 D12 0.97252 -0.00006 0.00147 0.00533 0.00682 0.97934 D13 2.98135 -0.00003 0.00302 0.00684 0.00976 2.99111 D14 0.88383 0.00021 0.00019 0.00793 0.00813 0.89197 D15 3.11861 -0.00004 0.00115 0.00540 0.00657 3.12518 D16 -1.15574 0.00000 0.00270 0.00690 0.00951 -1.14623 D17 3.01026 0.00010 0.00096 0.00614 0.00711 3.01737 D18 -1.03814 -0.00014 0.00192 0.00360 0.00555 -1.03260 D19 0.97069 -0.00011 0.00346 0.00511 0.00849 0.97917 D20 -0.95294 0.00044 0.00019 0.00511 0.00529 -0.94765 D21 -3.06374 0.00020 -0.00006 0.00419 0.00413 -3.05961 D22 1.17998 0.00020 -0.00027 0.00406 0.00380 1.18378 D23 1.04442 0.00022 -0.00028 0.00253 0.00222 1.04664 D24 -1.06638 -0.00002 -0.00052 0.00160 0.00106 -1.06532 D25 -3.10584 -0.00002 -0.00073 0.00148 0.00072 -3.10512 D26 -3.11858 0.00026 -0.00010 0.00379 0.00367 -3.11490 D27 1.05381 0.00002 -0.00034 0.00286 0.00251 1.05632 D28 -0.98565 0.00002 -0.00055 0.00274 0.00218 -0.98348 D29 1.01922 0.00040 -0.00217 0.00649 0.00433 1.02354 D30 -2.14361 0.00022 0.00123 0.00502 0.00624 -2.13736 D31 3.13768 0.00027 -0.00186 0.00712 0.00526 -3.14025 D32 -0.02514 0.00009 0.00154 0.00564 0.00718 -0.01797 D33 -1.00353 0.00025 -0.00169 0.00727 0.00558 -0.99794 D34 2.11684 0.00007 0.00171 0.00579 0.00750 2.12434 D35 -0.96419 0.00005 0.00209 0.00261 0.00470 -0.95949 D36 1.27243 -0.00018 0.00431 -0.00072 0.00359 1.27602 D37 -2.96765 0.00012 0.00218 0.00078 0.00303 -2.96462 D38 -3.11222 0.00003 0.00163 0.00260 0.00421 -3.10801 D39 -0.87561 -0.00020 0.00384 -0.00073 0.00310 -0.87251 D40 1.16750 0.00010 0.00171 0.00076 0.00254 1.17004 D41 1.04601 0.00013 0.00107 0.00468 0.00573 1.05174 D42 -3.00056 -0.00010 0.00329 0.00135 0.00462 -2.99594 D43 -0.95745 0.00020 0.00116 0.00284 0.00406 -0.95339 D44 3.06496 -0.00020 0.00149 -0.00016 0.00132 3.06628 D45 -1.17866 -0.00021 0.00183 -0.00010 0.00173 -1.17693 D46 0.95502 -0.00044 0.00127 -0.00109 0.00018 0.95520 D47 1.06586 0.00001 0.00113 0.00189 0.00303 1.06889 D48 3.10542 0.00000 0.00147 0.00195 0.00344 3.10886 D49 -1.04408 -0.00023 0.00090 0.00096 0.00188 -1.04220 D50 -1.05334 0.00001 0.00123 0.00160 0.00283 -1.05051 D51 0.98623 0.00000 0.00157 0.00167 0.00323 0.98947 D52 3.11991 -0.00023 0.00100 0.00067 0.00168 3.12159 D53 -0.00543 -0.00003 -0.00208 -0.00649 -0.00857 -0.01400 D54 -2.22531 0.00013 -0.00398 -0.00431 -0.00829 -2.23359 D55 2.03530 0.00014 -0.00314 -0.00465 -0.00773 2.02757 D56 2.21163 -0.00018 -0.00255 -0.00956 -0.01211 2.19953 D57 -0.00824 -0.00002 -0.00445 -0.00738 -0.01182 -0.02006 D58 -2.03082 0.00000 -0.00361 -0.00772 -0.01127 -2.04208 D59 -2.05466 -0.00014 -0.00390 -0.00952 -0.01345 -2.06811 D60 2.00865 0.00002 -0.00580 -0.00734 -0.01317 1.99548 D61 -0.01392 0.00004 -0.00496 -0.00767 -0.01261 -0.02654 D62 -2.23002 0.00036 0.00941 0.02295 0.03245 -2.19757 D63 1.94269 0.00012 0.01149 0.02352 0.03503 1.97773 D64 -0.17183 0.00015 0.01068 0.02435 0.03511 -0.13672 D65 2.24862 -0.00047 -0.00252 -0.01172 -0.01431 2.23431 D66 0.19510 -0.00031 -0.00263 -0.01192 -0.01460 0.18051 D67 -1.92196 -0.00020 -0.00339 -0.01053 -0.01393 -1.93589 D68 -0.00123 0.00000 -0.00072 -0.00410 -0.00482 -0.00605 D69 2.09415 0.00009 -0.00024 -0.00337 -0.00362 2.09053 D70 -2.12359 0.00012 -0.00043 -0.00315 -0.00359 -2.12717 D71 -2.09555 -0.00012 -0.00104 -0.00475 -0.00579 -2.10134 D72 -0.00017 -0.00002 -0.00057 -0.00401 -0.00458 -0.00476 D73 2.06527 0.00001 -0.00076 -0.00379 -0.00455 2.06072 D74 2.12217 -0.00014 -0.00108 -0.00508 -0.00616 2.11601 D75 -2.06563 -0.00005 -0.00061 -0.00435 -0.00496 -2.07059 D76 -0.00019 -0.00001 -0.00080 -0.00412 -0.00493 -0.00511 D77 0.29836 -0.00032 -0.01295 -0.03258 -0.04556 0.25280 D78 2.31863 0.00046 -0.00871 -0.02400 -0.03274 2.28590 D79 -1.75886 -0.00024 -0.01048 -0.02745 -0.03792 -1.79678 D80 -0.30820 0.00043 0.00966 0.02774 0.03737 -0.27083 D81 -2.33966 0.00062 0.00547 0.01989 0.02536 -2.31430 D82 1.74484 0.00041 0.00715 0.02513 0.03222 1.77706 Item Value Threshold Converged? Maximum Force 0.002344 0.000450 NO RMS Force 0.000324 0.000300 NO Maximum Displacement 0.046806 0.001800 NO RMS Displacement 0.010527 0.001200 NO Predicted change in Energy=-6.814924D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.893458 -0.153321 -0.198153 2 6 0 -1.382138 -0.255483 -0.288062 3 6 0 -2.294503 2.174828 -0.036924 4 6 0 -3.363117 1.097947 -0.072074 5 1 0 -3.483443 -1.055517 -0.228669 6 1 0 -4.398793 1.383521 0.021228 7 6 0 -0.968479 0.593017 -1.521271 8 1 0 -1.251412 0.107002 -2.474100 9 6 0 -1.501392 2.044564 -1.366831 10 1 0 -2.076082 2.408165 -2.237301 11 1 0 -2.708971 3.195355 0.068847 12 1 0 -1.021984 -1.296582 -0.395228 13 6 0 -1.336417 1.842458 1.137663 14 1 0 -0.503325 2.570660 1.135487 15 1 0 -1.866460 1.960319 2.096396 16 6 0 -0.792232 0.404776 0.985767 17 1 0 0.310697 0.418402 0.903175 18 1 0 -1.042760 -0.202952 1.870366 19 8 0 0.472909 0.713457 -1.557371 20 8 0 -0.324074 2.880782 -1.289560 21 6 0 0.836769 2.102399 -1.623948 22 1 0 1.598085 2.299776 -0.866385 23 1 0 1.129229 2.336074 -2.658923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517434 0.000000 3 C 2.409360 2.608044 0.000000 4 C 1.342440 2.408880 1.517513 0.000000 5 H 1.078412 2.249236 3.447532 2.162500 0.000000 6 H 2.162416 3.447056 2.248907 1.078370 2.617101 7 C 2.452183 1.553020 2.542390 2.844190 3.273152 8 H 2.818513 2.219740 3.362107 3.348283 3.372740 9 C 2.852078 2.543262 1.553912 2.457336 3.851550 10 H 3.374527 3.372849 2.223468 2.839250 4.244097 11 H 3.364365 3.714317 1.106547 2.201564 4.331077 12 H 2.201885 1.106834 3.714616 3.364387 2.478837 13 C 2.862151 2.536955 1.551791 2.474929 3.856791 14 H 3.861528 3.284188 2.177050 3.435912 4.887860 15 H 3.284380 3.290894 2.186387 2.772351 4.137128 16 C 2.475537 1.551312 2.536888 2.865128 3.293922 17 H 3.436044 2.176892 3.279616 3.861321 4.224809 18 H 2.776026 2.185578 3.295217 3.293853 3.330128 19 O 3.732452 2.447691 3.479358 4.131469 4.532928 20 O 4.122945 3.458129 2.439273 3.727808 5.157669 21 C 4.586475 3.502535 3.511232 4.588712 5.530232 22 H 5.161218 3.968065 3.981941 5.166125 6.122630 23 H 5.332400 4.317884 4.315416 5.329721 6.219789 6 7 8 9 10 6 H 0.000000 7 C 3.843338 0.000000 8 H 4.214518 1.106410 0.000000 9 C 3.280032 1.553974 2.245591 0.000000 10 H 3.397916 2.243712 2.455911 1.104623 0.000000 11 H 2.478005 3.511402 4.257813 2.200849 2.517645 12 H 4.331192 2.200323 2.518808 3.512421 4.269602 13 C 3.291686 2.960812 4.007975 2.518045 3.501073 14 H 4.222030 3.344518 4.433775 2.744906 3.725005 15 H 3.324414 3.970314 4.970160 3.483433 4.361815 16 C 3.859476 2.520265 3.502883 2.954070 4.006246 17 H 4.887594 2.746766 3.734052 3.328813 4.417970 18 H 4.147188 3.484579 4.360504 3.967507 4.975803 19 O 5.164730 1.446862 2.044863 2.388727 3.135553 20 O 4.534676 2.388057 3.155462 1.446136 2.047220 21 C 5.534843 2.355355 3.010792 2.352966 2.992389 22 H 6.131062 3.151056 3.938608 3.149974 3.923093 23 H 6.216880 2.955145 3.266554 2.945276 3.233726 11 12 13 14 15 11 H 0.000000 12 H 4.820662 0.000000 13 C 2.203770 3.507449 0.000000 14 H 2.528406 4.191379 1.106492 0.000000 15 H 2.519145 4.186733 1.101819 1.775950 0.000000 16 C 3.507415 2.203305 1.544713 2.190191 2.192527 17 H 4.186402 2.530427 2.189955 2.312750 2.922549 18 H 4.191684 2.515826 2.192439 2.919582 2.325793 19 O 4.350719 2.761438 3.436788 3.413754 4.514125 20 O 2.762599 4.328658 2.827431 2.451358 3.832871 21 C 4.078280 4.064208 3.523748 3.103159 4.600933 22 H 4.497493 4.474432 3.582827 2.914926 4.571255 23 H 4.786530 4.790431 4.553804 4.137368 5.632797 16 17 18 19 20 16 C 0.000000 17 H 1.106101 0.000000 18 H 1.102095 1.775777 0.000000 19 O 2.857170 2.483477 3.858295 0.000000 20 O 3.395128 3.357728 4.473372 2.324694 0.000000 21 C 3.513713 3.082037 4.588845 1.437354 1.437098 22 H 3.568629 2.885876 4.552748 2.063950 2.052155 23 H 4.550351 4.127470 5.628379 2.068105 2.069771 21 22 23 21 C 0.000000 22 H 1.091998 0.000000 23 H 1.100596 1.853196 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.015975 0.693338 -0.687222 2 6 0 0.802679 1.305679 -0.012272 3 6 0 0.815847 -1.301751 -0.067278 4 6 0 2.021093 -0.648733 -0.718275 5 1 0 2.781997 1.342901 -1.079970 6 1 0 2.793917 -1.273554 -1.136872 7 6 0 -0.431746 0.788725 -0.800195 8 1 0 -0.511762 1.255191 -1.800271 9 6 0 -0.431244 -0.765079 -0.823180 10 1 0 -0.531022 -1.200420 -1.833485 11 1 0 0.846508 -2.407199 -0.105876 12 1 0 0.821689 2.412318 -0.003786 13 6 0 0.750425 -0.801133 1.400085 14 1 0 -0.165466 -1.202766 1.873540 15 1 0 1.607966 -1.196443 1.967850 16 6 0 0.737425 0.743196 1.432002 17 1 0 -0.186859 1.109481 1.916764 18 1 0 1.585782 1.128648 2.020500 19 8 0 -1.639405 1.163363 -0.096906 20 8 0 -1.619158 -1.161241 -0.099837 21 6 0 -2.441393 -0.006466 0.136121 22 1 0 -2.739832 -0.020673 1.186451 23 1 0 -3.268786 -0.011116 -0.589626 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0231805 1.1716881 1.0615626 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 388.5982793144 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: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\2\at3815minexopdtex2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.004256 0.000875 -0.000869 Ang= -0.51 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) = -0.112298344313 A.U. after 12 cycles NFock= 11 Conv=0.49D-08 -V/T= 0.9970 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 -0.000313757 0.000721178 -0.000676521 2 6 -0.000396518 0.000221923 0.000328234 3 6 -0.000169755 -0.000722402 -0.000001335 4 6 0.000357307 -0.000519201 -0.000238202 5 1 0.000054365 0.000129035 0.000237750 6 1 0.000096080 -0.000087924 0.000027495 7 6 0.000583098 -0.001350115 -0.000513198 8 1 -0.000045325 0.000286762 0.000193903 9 6 -0.001146171 0.000753660 0.001307175 10 1 -0.000363584 -0.000033202 -0.000180973 11 1 0.000008640 0.000128710 0.000185156 12 1 0.000094714 -0.000038104 0.000171855 13 6 0.000234549 -0.000183238 -0.000236457 14 1 0.000013872 0.000045394 0.000057803 15 1 -0.000105939 0.000090281 0.000196973 16 6 -0.000103752 0.000325582 -0.000074535 17 1 0.000148522 -0.000063576 -0.000004033 18 1 0.000054231 -0.000097765 0.000137437 19 8 0.000702244 -0.000410873 -0.000209193 20 8 0.000234057 0.001098733 -0.001140396 21 6 -0.002445066 0.000010353 -0.001690801 22 1 0.002097528 -0.000326868 0.002431111 23 1 0.000410661 0.000021654 -0.000309248 ------------------------------------------------------------------- Cartesian Forces: Max 0.002445066 RMS 0.000681638 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003089825 RMS 0.000328559 Search for a local minimum. Step number 13 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 DE= -8.15D-05 DEPred=-6.81D-05 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 1.27D-01 DXNew= 4.0363D+00 3.8071D-01 Trust test= 1.20D+00 RLast= 1.27D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00255 0.00521 0.00612 0.00896 0.01179 Eigenvalues --- 0.01659 0.02127 0.02744 0.03320 0.03761 Eigenvalues --- 0.04114 0.04428 0.04521 0.05037 0.05111 Eigenvalues --- 0.05177 0.05213 0.05774 0.06563 0.06863 Eigenvalues --- 0.07726 0.07773 0.07842 0.07955 0.07968 Eigenvalues --- 0.08851 0.08908 0.09355 0.10178 0.11009 Eigenvalues --- 0.11345 0.12076 0.13784 0.15644 0.15972 Eigenvalues --- 0.16104 0.19075 0.20514 0.21426 0.25589 Eigenvalues --- 0.26044 0.27190 0.27366 0.27658 0.28505 Eigenvalues --- 0.29866 0.29893 0.30727 0.31385 0.31463 Eigenvalues --- 0.31497 0.31553 0.31575 0.31582 0.31582 Eigenvalues --- 0.31611 0.31751 0.31869 0.34234 0.39913 Eigenvalues --- 0.40862 0.59895 0.83603 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-2.59065983D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.30368 0.04694 -0.27149 -0.13411 0.05497 Iteration 1 RMS(Cart)= 0.01064553 RMS(Int)= 0.00015372 Iteration 2 RMS(Cart)= 0.00016608 RMS(Int)= 0.00007606 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00007606 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86754 0.00000 -0.00041 -0.00028 -0.00068 2.86685 R2 2.53684 -0.00073 0.00157 -0.00182 -0.00020 2.53665 R3 2.03790 -0.00014 0.00029 -0.00008 0.00021 2.03811 R4 2.93478 0.00001 0.00107 0.00008 0.00111 2.93590 R5 2.09161 0.00005 -0.00041 0.00006 -0.00036 2.09126 R6 2.93156 0.00009 -0.00042 -0.00018 -0.00061 2.93095 R7 2.86768 -0.00020 -0.00028 -0.00061 -0.00085 2.86684 R8 2.93647 -0.00020 0.00126 0.00001 0.00127 2.93774 R9 2.09107 0.00013 -0.00062 0.00013 -0.00049 2.09058 R10 2.93246 0.00009 -0.00023 -0.00042 -0.00066 2.93180 R11 2.03782 -0.00011 0.00032 -0.00002 0.00030 2.03812 R12 2.09081 -0.00028 0.00095 -0.00030 0.00064 2.09146 R13 2.93659 0.00103 -0.00011 0.00118 0.00103 2.93762 R14 2.73417 0.00026 -0.00086 -0.00215 -0.00304 2.73113 R15 2.08744 0.00032 0.00007 0.00010 0.00017 2.08761 R16 2.73280 0.00087 -0.00004 -0.00121 -0.00120 2.73160 R17 2.09097 0.00004 -0.00025 -0.00011 -0.00036 2.09060 R18 2.08214 0.00023 0.00012 0.00053 0.00066 2.08279 R19 2.91909 -0.00012 0.00031 -0.00102 -0.00073 2.91836 R20 2.09023 0.00015 -0.00053 0.00004 -0.00049 2.08973 R21 2.08266 0.00015 0.00038 0.00040 0.00079 2.08344 R22 2.71621 0.00013 -0.00163 0.00227 0.00061 2.71682 R23 2.71572 0.00061 0.00190 0.00027 0.00219 2.71791 R24 2.06358 0.00309 -0.00460 -0.00158 -0.00617 2.05740 R25 2.07982 0.00040 0.00063 0.00101 0.00164 2.08146 A1 2.00068 0.00015 -0.00004 0.00007 0.00001 2.00069 A2 2.07931 -0.00003 0.00096 0.00089 0.00182 2.08114 A3 2.20314 -0.00012 -0.00085 -0.00109 -0.00196 2.20117 A4 1.84996 -0.00013 -0.00250 -0.00287 -0.00540 1.84456 A5 1.97484 0.00008 0.00044 0.00062 0.00108 1.97592 A6 1.87698 0.00005 0.00160 0.00300 0.00460 1.88158 A7 1.92874 -0.00006 0.00129 0.00105 0.00235 1.93110 A8 1.89464 0.00016 0.00028 0.00014 0.00043 1.89508 A9 1.93489 -0.00010 -0.00114 -0.00193 -0.00309 1.93181 A10 1.85470 -0.00011 -0.00079 -0.00087 -0.00168 1.85302 A11 1.97461 0.00006 0.00042 0.00028 0.00071 1.97531 A12 1.87581 0.00008 0.00075 0.00104 0.00180 1.87762 A13 1.92868 -0.00002 0.00101 0.00094 0.00196 1.93064 A14 1.89097 0.00011 -0.00070 0.00016 -0.00052 1.89045 A15 1.93525 -0.00011 -0.00074 -0.00153 -0.00228 1.93297 A16 2.00122 0.00012 0.00024 0.00028 0.00049 2.00170 A17 2.20305 -0.00012 -0.00086 -0.00104 -0.00200 2.20105 A18 2.07874 0.00000 0.00087 0.00089 0.00167 2.08041 A19 1.95599 0.00016 -0.00184 -0.00042 -0.00227 1.95372 A20 1.91780 -0.00032 0.00023 -0.00095 -0.00071 1.91709 A21 1.90778 0.00006 0.00222 0.00191 0.00421 1.91199 A22 1.99129 -0.00003 -0.00003 -0.00110 -0.00113 1.99016 A23 1.84402 -0.00004 -0.00064 -0.00033 -0.00091 1.84311 A24 1.84041 0.00020 0.00032 0.00121 0.00137 1.84179 A25 1.91601 -0.00007 0.00015 0.00003 0.00018 1.91618 A26 1.96199 -0.00001 0.00049 -0.00005 0.00044 1.96243 A27 1.89792 0.00027 0.00012 0.00135 0.00160 1.89952 A28 1.99058 -0.00001 -0.00059 -0.00156 -0.00213 1.98845 A29 1.84030 -0.00021 0.00017 0.00127 0.00130 1.84160 A30 1.84972 0.00003 -0.00037 -0.00082 -0.00119 1.84853 A31 1.89907 0.00001 0.00029 0.00064 0.00093 1.89999 A32 1.91634 -0.00003 -0.00049 -0.00041 -0.00090 1.91543 A33 1.92029 0.00001 0.00012 -0.00041 -0.00029 1.92000 A34 1.86869 -0.00003 0.00022 -0.00014 0.00008 1.86877 A35 1.92525 0.00010 0.00049 0.00066 0.00115 1.92640 A36 1.93328 -0.00006 -0.00062 -0.00031 -0.00092 1.93235 A37 1.92080 -0.00003 0.00050 0.00037 0.00087 1.92168 A38 1.89980 -0.00003 0.00021 -0.00003 0.00018 1.89998 A39 1.91553 0.00004 -0.00035 0.00009 -0.00026 1.91527 A40 1.92533 0.00016 0.00018 0.00033 0.00050 1.92584 A41 1.93287 -0.00010 -0.00061 -0.00030 -0.00091 1.93196 A42 1.86857 -0.00004 0.00007 -0.00048 -0.00041 1.86817 A43 1.91111 -0.00015 0.00342 0.00055 0.00341 1.91452 A44 1.90920 -0.00024 0.00169 0.00086 0.00213 1.91133 A45 1.88402 0.00045 0.00056 0.00298 0.00311 1.88714 A46 1.89549 -0.00091 0.00283 -0.00235 0.00052 1.89601 A47 1.89230 -0.00015 -0.00116 0.00220 0.00115 1.89345 A48 1.87951 0.00035 0.00463 -0.00187 0.00284 1.88235 A49 1.89490 0.00017 -0.00278 0.00060 -0.00209 1.89281 A50 2.01389 0.00013 -0.00377 -0.00127 -0.00504 2.00886 D1 -1.02135 -0.00029 -0.00162 -0.00625 -0.00787 -1.02922 D2 -3.13776 -0.00018 -0.00179 -0.00599 -0.00779 3.13764 D3 1.00259 -0.00015 -0.00177 -0.00609 -0.00786 0.99472 D4 2.13102 -0.00006 -0.00570 0.00643 0.00075 2.13177 D5 0.01461 0.00005 -0.00587 0.00670 0.00083 0.01544 D6 -2.12823 0.00009 -0.00585 0.00660 0.00075 -2.12748 D7 -0.00451 0.00004 0.00012 0.00583 0.00596 0.00145 D8 -3.12518 0.00018 -0.00659 -0.00148 -0.00804 -3.13323 D9 3.12541 -0.00022 0.00457 -0.00789 -0.00332 3.12209 D10 0.00474 -0.00008 -0.00214 -0.01521 -0.01732 -0.01258 D11 -1.25388 0.00016 0.00507 0.00454 0.00960 -1.24428 D12 0.97934 -0.00001 0.00378 0.00199 0.00579 0.98512 D13 2.99111 0.00009 0.00554 0.00400 0.00942 3.00053 D14 0.89197 0.00014 0.00477 0.00409 0.00887 0.90084 D15 3.12518 -0.00003 0.00348 0.00155 0.00506 3.13024 D16 -1.14623 0.00007 0.00524 0.00355 0.00870 -1.13753 D17 3.01737 0.00010 0.00435 0.00245 0.00681 3.02418 D18 -1.03260 -0.00008 0.00306 -0.00009 0.00300 -1.02960 D19 0.97917 0.00002 0.00482 0.00191 0.00663 0.98581 D20 -0.94765 0.00022 0.00235 0.00239 0.00475 -0.94290 D21 -3.05961 0.00006 0.00169 0.00177 0.00347 -3.05613 D22 1.18378 0.00011 0.00168 0.00231 0.00401 1.18779 D23 1.04664 0.00018 0.00039 0.00065 0.00101 1.04765 D24 -1.06532 0.00002 -0.00027 0.00003 -0.00026 -1.06558 D25 -3.10512 0.00006 -0.00028 0.00057 0.00027 -3.10484 D26 -3.11490 0.00016 0.00146 0.00083 0.00227 -3.11263 D27 1.05632 -0.00001 0.00080 0.00021 0.00100 1.05732 D28 -0.98348 0.00004 0.00079 0.00075 0.00154 -0.98194 D29 1.02354 0.00021 0.00009 -0.00263 -0.00254 1.02100 D30 -2.13736 0.00007 0.00625 0.00409 0.01037 -2.12699 D31 -3.14025 0.00014 0.00106 -0.00188 -0.00082 -3.14106 D32 -0.01797 0.00001 0.00723 0.00484 0.01209 -0.00587 D33 -0.99794 0.00010 0.00093 -0.00289 -0.00197 -0.99991 D34 2.12434 -0.00004 0.00709 0.00384 0.01094 2.13528 D35 -0.95949 -0.00007 0.00218 -0.00053 0.00163 -0.95786 D36 1.27602 -0.00014 0.00190 -0.00262 -0.00072 1.27530 D37 -2.96462 0.00007 0.00183 -0.00280 -0.00090 -2.96552 D38 -3.10801 -0.00006 0.00157 -0.00087 0.00068 -3.10733 D39 -0.87251 -0.00013 0.00130 -0.00296 -0.00167 -0.87418 D40 1.17004 0.00008 0.00122 -0.00315 -0.00185 1.16819 D41 1.05174 0.00002 0.00231 0.00032 0.00262 1.05436 D42 -2.99594 -0.00005 0.00204 -0.00177 0.00027 -2.99567 D43 -0.95339 0.00015 0.00196 -0.00195 0.00009 -0.95331 D44 3.06628 -0.00005 0.00098 0.00025 0.00123 3.06751 D45 -1.17693 -0.00009 0.00114 0.00022 0.00135 -1.17558 D46 0.95520 -0.00018 0.00012 -0.00072 -0.00059 0.95461 D47 1.06889 -0.00001 0.00186 0.00066 0.00253 1.07142 D48 3.10886 -0.00006 0.00202 0.00062 0.00265 3.11151 D49 -1.04220 -0.00014 0.00100 -0.00031 0.00072 -1.04148 D50 -1.05051 0.00001 0.00153 0.00033 0.00187 -1.04864 D51 0.98947 -0.00003 0.00169 0.00030 0.00199 0.99145 D52 3.12159 -0.00012 0.00067 -0.00064 0.00005 3.12165 D53 -0.01400 0.00002 -0.00387 0.00009 -0.00379 -0.01779 D54 -2.23359 0.00009 -0.00421 0.00136 -0.00285 -2.23644 D55 2.02757 0.00018 -0.00356 0.00237 -0.00111 2.02646 D56 2.19953 -0.00006 -0.00618 -0.00214 -0.00832 2.19121 D57 -0.02006 0.00001 -0.00652 -0.00086 -0.00738 -0.02744 D58 -2.04208 0.00011 -0.00587 0.00015 -0.00564 -2.04773 D59 -2.06811 0.00000 -0.00676 -0.00235 -0.00914 -2.07725 D60 1.99548 0.00007 -0.00710 -0.00108 -0.00820 1.98728 D61 -0.02654 0.00017 -0.00645 -0.00006 -0.00647 -0.03301 D62 -2.19757 0.00021 0.01485 0.01339 0.02833 -2.16924 D63 1.97773 0.00002 0.01621 0.01306 0.02930 2.00703 D64 -0.13672 -0.00003 0.01640 0.01389 0.03036 -0.10636 D65 2.23431 -0.00035 -0.00579 -0.01234 -0.01817 2.21614 D66 0.18051 -0.00029 -0.00611 -0.01371 -0.01985 0.16065 D67 -1.93589 -0.00019 -0.00533 -0.01214 -0.01746 -1.95335 D68 -0.00605 0.00002 -0.00172 0.00002 -0.00170 -0.00776 D69 2.09053 0.00007 -0.00103 0.00043 -0.00061 2.08993 D70 -2.12717 0.00006 -0.00121 -0.00014 -0.00136 -2.12853 D71 -2.10134 -0.00006 -0.00247 -0.00093 -0.00340 -2.10474 D72 -0.00476 -0.00001 -0.00178 -0.00052 -0.00230 -0.00706 D73 2.06072 -0.00002 -0.00196 -0.00109 -0.00305 2.05767 D74 2.11601 -0.00004 -0.00267 -0.00098 -0.00364 2.11236 D75 -2.07059 0.00000 -0.00198 -0.00057 -0.00254 -2.07314 D76 -0.00511 -0.00001 -0.00216 -0.00114 -0.00330 -0.00841 D77 0.25280 -0.00007 -0.02094 -0.02268 -0.04365 0.20915 D78 2.28590 0.00011 -0.01375 -0.02453 -0.03833 2.24756 D79 -1.79678 -0.00043 -0.01733 -0.02619 -0.04349 -1.84027 D80 -0.27083 0.00019 0.01675 0.02266 0.03938 -0.23145 D81 -2.31430 0.00084 0.01078 0.02483 0.03562 -2.27868 D82 1.77706 0.00035 0.01417 0.02721 0.04131 1.81838 Item Value Threshold Converged? Maximum Force 0.003090 0.000450 NO RMS Force 0.000329 0.000300 NO Maximum Displacement 0.054581 0.001800 NO RMS Displacement 0.010646 0.001200 NO Predicted change in Energy=-4.851386D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.891953 -0.153392 -0.199585 2 6 0 -1.380842 -0.254782 -0.287746 3 6 0 -2.295102 2.175074 -0.036594 4 6 0 -3.362105 1.097150 -0.069315 5 1 0 -3.482923 -1.055201 -0.226194 6 1 0 -4.399171 1.380603 0.016558 7 6 0 -0.974617 0.591338 -1.525794 8 1 0 -1.268740 0.103441 -2.474661 9 6 0 -1.506079 2.043816 -1.369614 10 1 0 -2.083854 2.405462 -2.238970 11 1 0 -2.709711 3.194979 0.071875 12 1 0 -1.018776 -1.295455 -0.390574 13 6 0 -1.332110 1.845769 1.134380 14 1 0 -0.501196 2.576155 1.130301 15 1 0 -1.860283 1.961877 2.094756 16 6 0 -0.786066 0.409318 0.981423 17 1 0 0.316199 0.424360 0.893856 18 1 0 -1.031384 -0.197268 1.868781 19 8 0 0.464779 0.709729 -1.579448 20 8 0 -0.329519 2.880657 -1.299819 21 6 0 0.835743 2.098295 -1.613924 22 1 0 1.578246 2.279347 -0.838524 23 1 0 1.158112 2.348375 -2.637037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517072 0.000000 3 C 2.409263 2.608284 0.000000 4 C 1.342336 2.408492 1.517065 0.000000 5 H 1.078524 2.250156 3.446961 2.161440 0.000000 6 H 2.161380 3.446359 2.249692 1.078529 2.613729 7 C 2.447372 1.553610 2.543545 2.842055 3.269809 8 H 2.806555 2.218893 3.359948 3.339958 3.361645 9 C 2.849095 2.543556 1.554584 2.455970 3.849575 10 H 3.370437 3.373189 2.224447 2.837782 4.240855 11 H 3.364297 3.714307 1.106288 2.201463 4.330212 12 H 2.202175 1.106646 3.714684 3.364365 2.481283 13 C 2.865173 2.537150 1.551443 2.475923 3.859117 14 H 3.864550 3.286159 2.177295 3.436763 4.890555 15 H 3.286748 3.289340 2.185675 2.772441 4.137939 16 C 2.479150 1.550992 2.536029 2.865858 3.297908 17 H 3.438262 2.176549 3.278663 3.861381 4.228113 18 H 2.782406 2.185414 3.294759 3.296057 3.336917 19 O 3.730503 2.450530 3.484907 4.132268 4.531074 20 O 4.120926 3.458403 2.440718 3.727146 5.156317 21 C 4.578883 3.494134 3.506574 4.583671 5.524600 22 H 5.129244 3.934638 3.956867 5.137737 6.091765 23 H 5.348181 4.329191 4.326319 5.347067 6.239848 6 7 8 9 10 6 H 0.000000 7 C 3.837885 0.000000 8 H 4.199632 1.106751 0.000000 9 C 3.275867 1.554522 2.245554 0.000000 10 H 3.390934 2.242783 2.453419 1.104713 0.000000 11 H 2.479777 3.513125 4.256625 2.202680 2.520920 12 H 4.330601 2.202422 2.522461 3.513789 4.271738 13 C 3.297388 2.962756 4.008103 2.517831 3.501123 14 H 4.226580 3.349399 4.438377 2.746407 3.726383 15 H 3.332078 3.971293 4.968227 3.483395 4.362102 16 C 3.863792 2.520877 3.503005 2.952521 4.004969 17 H 4.890681 2.747507 3.736566 3.326655 4.415837 18 H 4.154804 3.485436 4.360304 3.966736 4.975491 19 O 5.162878 1.445253 2.043057 2.389163 3.131455 20 O 4.532667 2.389184 3.158373 1.445499 2.045851 21 C 5.529726 2.357136 3.024757 2.355161 3.001513 22 H 6.104787 3.136691 3.939142 3.138565 3.922771 23 H 6.233903 2.978351 3.309941 2.965979 3.266813 11 12 13 14 15 11 H 0.000000 12 H 4.820490 0.000000 13 C 2.201606 3.505845 0.000000 14 H 2.526015 4.191696 1.106300 0.000000 15 H 2.516767 4.182728 1.102167 1.776128 0.000000 16 C 3.505367 2.200631 1.544329 2.190548 2.191779 17 H 4.184270 2.527782 2.189789 2.313928 2.922874 18 H 4.189629 2.512142 2.191752 2.918617 2.323799 19 O 4.356687 2.763173 3.447354 3.429197 4.524772 20 O 2.765079 4.329170 2.828693 2.455133 3.835431 21 C 4.076136 4.056275 3.509491 3.089746 4.587099 22 H 4.478146 4.441216 3.542670 2.878967 4.530828 23 H 4.797396 4.802389 4.547242 4.122866 5.625830 16 17 18 19 20 16 C 0.000000 17 H 1.105840 0.000000 18 H 1.102511 1.775634 0.000000 19 O 2.865819 2.494141 3.866707 0.000000 20 O 3.394115 3.355973 4.472835 2.328525 0.000000 21 C 3.495531 3.059567 4.570011 1.437678 1.438258 22 H 3.521248 2.834587 4.502587 2.062153 2.052787 23 H 4.542359 4.108267 5.619305 2.069871 2.069909 21 22 23 21 C 0.000000 22 H 1.088732 0.000000 23 H 1.101464 1.848222 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.013261 0.701082 -0.681299 2 6 0 0.800412 1.306280 0.000054 3 6 0 0.818582 -1.300902 -0.073557 4 6 0 2.022814 -0.640715 -0.718121 5 1 0 2.780765 1.353130 -1.067285 6 1 0 2.794297 -1.259296 -1.148699 7 6 0 -0.429555 0.793399 -0.798592 8 1 0 -0.499333 1.264103 -1.797825 9 6 0 -0.427675 -0.760808 -0.829780 10 1 0 -0.523905 -1.188764 -1.843675 11 1 0 0.852309 -2.405805 -0.117441 12 1 0 0.818486 2.412585 0.020732 13 6 0 0.746768 -0.811118 1.396793 14 1 0 -0.168238 -1.219670 1.865567 15 1 0 1.605142 -1.207076 1.963523 16 6 0 0.729365 0.732529 1.439269 17 1 0 -0.197486 1.093370 1.922613 18 1 0 1.574460 1.115426 2.034866 19 8 0 -1.643646 1.165027 -0.108206 20 8 0 -1.617902 -1.163345 -0.115084 21 6 0 -2.433532 -0.008445 0.148621 22 1 0 -2.701761 -0.023162 1.203692 23 1 0 -3.284989 -0.016120 -0.550082 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0193321 1.1728541 1.0629788 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 388.6133012662 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: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\2\at3815minexopdtex2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.003092 0.000608 -0.000621 Ang= -0.37 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) = -0.112355250778 A.U. after 12 cycles NFock= 11 Conv=0.42D-08 -V/T= 0.9970 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 -0.000387850 0.000393383 0.000819880 2 6 -0.000187719 0.000393825 -0.000124411 3 6 0.000137613 -0.000682891 -0.000176990 4 6 -0.000033154 -0.000403063 -0.001136841 5 1 0.000195180 0.000072414 -0.000072930 6 1 0.000195286 0.000036283 0.000427221 7 6 0.000156656 -0.001109254 -0.000474082 8 1 0.000156112 0.000310683 0.000180696 9 6 -0.001061273 0.000528232 0.001347814 10 1 -0.000390577 0.000114028 -0.000091392 11 1 -0.000091142 0.000244272 -0.000054288 12 1 0.000033803 -0.000122279 -0.000115545 13 6 -0.000007065 -0.000311208 -0.000000287 14 1 0.000028067 0.000055096 0.000040376 15 1 -0.000015462 0.000145255 0.000151480 16 6 -0.000331963 0.000185683 0.000177927 17 1 0.000227270 -0.000091238 -0.000012562 18 1 0.000098487 -0.000057534 0.000010002 19 8 0.000991798 -0.000001095 -0.000411363 20 8 0.000781195 0.000483167 -0.001405858 21 6 -0.003422935 0.000197430 -0.002802801 22 1 0.003006004 -0.000004123 0.003816321 23 1 -0.000078331 -0.000377063 -0.000092367 ------------------------------------------------------------------- Cartesian Forces: Max 0.003816321 RMS 0.000903243 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004767380 RMS 0.000427691 Search for a local minimum. Step number 14 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 DE= -5.69D-05 DEPred=-4.85D-05 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 1.25D-01 DXNew= 4.0363D+00 3.7576D-01 Trust test= 1.17D+00 RLast= 1.25D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00120 0.00515 0.00657 0.00840 0.01457 Eigenvalues --- 0.01975 0.02152 0.02641 0.03320 0.03775 Eigenvalues --- 0.04115 0.04427 0.04524 0.05029 0.05120 Eigenvalues --- 0.05177 0.05214 0.05780 0.06472 0.06935 Eigenvalues --- 0.07627 0.07781 0.07939 0.07965 0.08181 Eigenvalues --- 0.08833 0.09144 0.09494 0.10100 0.10998 Eigenvalues --- 0.11463 0.12024 0.13596 0.15722 0.15981 Eigenvalues --- 0.16117 0.19083 0.20154 0.21376 0.25592 Eigenvalues --- 0.26029 0.27102 0.27227 0.27650 0.28836 Eigenvalues --- 0.29869 0.29883 0.30806 0.31435 0.31464 Eigenvalues --- 0.31512 0.31553 0.31569 0.31582 0.31582 Eigenvalues --- 0.31601 0.31736 0.32037 0.35415 0.39997 Eigenvalues --- 0.41605 0.60806 0.93320 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-3.58735216D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.10172 0.39723 -0.37564 -0.11346 -0.00986 Iteration 1 RMS(Cart)= 0.01356796 RMS(Int)= 0.00026509 Iteration 2 RMS(Cart)= 0.00026124 RMS(Int)= 0.00017134 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00017134 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86685 0.00012 -0.00070 0.00028 -0.00039 2.86646 R2 2.53665 -0.00043 -0.00072 0.00214 0.00153 2.53818 R3 2.03811 -0.00017 0.00010 0.00002 0.00012 2.03824 R4 2.93590 0.00005 0.00097 0.00085 0.00178 2.93768 R5 2.09126 0.00014 -0.00049 0.00017 -0.00032 2.09094 R6 2.93095 0.00009 -0.00064 -0.00016 -0.00081 2.93014 R7 2.86684 -0.00005 -0.00060 -0.00017 -0.00072 2.86612 R8 2.93774 -0.00030 0.00108 -0.00010 0.00096 2.93870 R9 2.09058 0.00025 -0.00072 0.00037 -0.00034 2.09024 R10 2.93180 0.00017 -0.00026 0.00022 -0.00005 2.93175 R11 2.03812 -0.00014 0.00014 0.00013 0.00028 2.03840 R12 2.09146 -0.00033 0.00098 -0.00061 0.00037 2.09183 R13 2.93762 0.00073 -0.00047 0.00147 0.00095 2.93857 R14 2.73113 0.00049 -0.00166 -0.00125 -0.00297 2.72816 R15 2.08761 0.00031 -0.00004 0.00034 0.00030 2.08791 R16 2.73160 0.00080 -0.00059 -0.00138 -0.00189 2.72971 R17 2.09060 0.00006 -0.00032 -0.00004 -0.00036 2.09025 R18 2.08279 0.00015 0.00021 0.00064 0.00085 2.08364 R19 2.91836 -0.00011 0.00009 -0.00053 -0.00047 2.91789 R20 2.08973 0.00023 -0.00061 0.00026 -0.00035 2.08939 R21 2.08344 0.00002 0.00046 0.00041 0.00087 2.08431 R22 2.71682 -0.00017 -0.00066 -0.00157 -0.00229 2.71453 R23 2.71791 -0.00005 0.00111 -0.00120 -0.00007 2.71784 R24 2.05740 0.00477 -0.00605 0.00131 -0.00474 2.05266 R25 2.08146 -0.00002 0.00062 0.00036 0.00098 2.08244 A1 2.00069 0.00009 0.00016 -0.00040 -0.00027 2.00042 A2 2.08114 -0.00018 0.00110 0.00033 0.00140 2.08254 A3 2.20117 0.00009 -0.00111 0.00015 -0.00098 2.20020 A4 1.84456 0.00011 -0.00285 -0.00062 -0.00354 1.84102 A5 1.97592 0.00004 0.00060 0.00034 0.00099 1.97692 A6 1.88158 -0.00016 0.00198 0.00131 0.00328 1.88486 A7 1.93110 -0.00013 0.00129 0.00066 0.00197 1.93307 A8 1.89508 0.00015 0.00031 -0.00004 0.00030 1.89538 A9 1.93181 0.00000 -0.00135 -0.00159 -0.00297 1.92883 A10 1.85302 0.00007 -0.00094 -0.00148 -0.00248 1.85054 A11 1.97531 0.00003 0.00045 0.00011 0.00060 1.97592 A12 1.87762 -0.00007 0.00111 0.00159 0.00269 1.88031 A13 1.93064 -0.00011 0.00095 0.00061 0.00157 1.93221 A14 1.89045 0.00010 -0.00076 0.00061 -0.00012 1.89033 A15 1.93297 -0.00001 -0.00085 -0.00137 -0.00225 1.93072 A16 2.00170 0.00002 0.00051 -0.00045 0.00004 2.00175 A17 2.20105 0.00010 -0.00123 0.00015 -0.00113 2.19992 A18 2.08041 -0.00013 0.00087 0.00028 0.00110 2.08151 A19 1.95372 0.00018 -0.00208 0.00033 -0.00178 1.95194 A20 1.91709 -0.00028 0.00021 -0.00053 -0.00030 1.91678 A21 1.91199 0.00006 0.00260 0.00172 0.00453 1.91651 A22 1.99016 -0.00004 0.00020 -0.00163 -0.00140 1.98876 A23 1.84311 -0.00004 -0.00110 -0.00048 -0.00147 1.84164 A24 1.84179 0.00014 0.00046 0.00079 0.00088 1.84267 A25 1.91618 0.00001 -0.00014 -0.00010 -0.00026 1.91593 A26 1.96243 -0.00009 0.00049 -0.00035 0.00011 1.96254 A27 1.89952 0.00033 0.00014 0.00309 0.00348 1.90300 A28 1.98845 0.00003 -0.00057 -0.00155 -0.00208 1.98637 A29 1.84160 -0.00031 0.00087 0.00013 0.00071 1.84231 A30 1.84853 0.00003 -0.00074 -0.00095 -0.00166 1.84687 A31 1.89999 0.00000 0.00035 0.00014 0.00049 1.90048 A32 1.91543 -0.00001 -0.00044 -0.00033 -0.00077 1.91466 A33 1.92000 0.00001 -0.00005 0.00019 0.00015 1.92014 A34 1.86877 -0.00005 0.00026 -0.00065 -0.00039 1.86838 A35 1.92640 0.00001 0.00054 0.00043 0.00095 1.92736 A36 1.93235 0.00004 -0.00063 0.00019 -0.00043 1.93192 A37 1.92168 -0.00003 0.00030 -0.00002 0.00029 1.92196 A38 1.89998 -0.00004 0.00030 -0.00014 0.00016 1.90014 A39 1.91527 0.00002 -0.00032 0.00004 -0.00029 1.91498 A40 1.92584 0.00010 0.00028 0.00069 0.00094 1.92677 A41 1.93196 0.00001 -0.00064 0.00018 -0.00044 1.93151 A42 1.86817 -0.00005 0.00008 -0.00076 -0.00068 1.86749 A43 1.91452 -0.00020 0.00393 0.00106 0.00368 1.91820 A44 1.91133 -0.00004 0.00210 0.00198 0.00308 1.91441 A45 1.88714 0.00050 0.00145 0.00334 0.00382 1.89096 A46 1.89601 -0.00075 0.00388 -0.00112 0.00289 1.89890 A47 1.89345 -0.00053 -0.00177 -0.00247 -0.00399 1.88945 A48 1.88235 0.00023 0.00474 -0.00022 0.00471 1.88706 A49 1.89281 0.00011 -0.00394 -0.00047 -0.00420 1.88860 A50 2.00886 0.00046 -0.00396 0.00118 -0.00278 2.00608 D1 -1.02922 0.00004 -0.00117 0.00025 -0.00092 -1.03014 D2 3.13764 0.00011 -0.00120 -0.00035 -0.00157 3.13607 D3 0.99472 0.00020 -0.00128 0.00051 -0.00079 0.99393 D4 2.13177 -0.00006 -0.00879 -0.00418 -0.01298 2.11878 D5 0.01544 0.00001 -0.00882 -0.00478 -0.01363 0.00181 D6 -2.12748 0.00010 -0.00891 -0.00392 -0.01285 -2.14033 D7 0.00145 -0.00017 -0.00095 -0.00209 -0.00304 -0.00159 D8 -3.13323 0.00011 -0.00669 0.00043 -0.00621 -3.13944 D9 3.12209 -0.00006 0.00735 0.00270 0.01000 3.13210 D10 -0.01258 0.00022 0.00160 0.00522 0.00683 -0.00575 D11 -1.24428 0.00003 0.00561 0.00299 0.00859 -1.23569 D12 0.98512 -0.00011 0.00443 0.00068 0.00515 0.99027 D13 3.00053 -0.00006 0.00656 0.00230 0.00862 3.00916 D14 0.90084 0.00007 0.00529 0.00340 0.00870 0.90954 D15 3.13024 -0.00007 0.00411 0.00108 0.00526 3.13550 D16 -1.13753 -0.00003 0.00624 0.00270 0.00873 -1.12880 D17 3.02418 0.00008 0.00462 0.00182 0.00645 3.03063 D18 -1.02960 -0.00005 0.00344 -0.00050 0.00301 -1.02659 D19 0.98581 -0.00001 0.00557 0.00112 0.00648 0.99229 D20 -0.94290 0.00000 0.00323 0.00109 0.00432 -0.93858 D21 -3.05613 -0.00008 0.00252 0.00035 0.00289 -3.05325 D22 1.18779 0.00000 0.00242 0.00133 0.00377 1.19155 D23 1.04765 0.00012 0.00107 0.00102 0.00202 1.04967 D24 -1.06558 0.00004 0.00035 0.00027 0.00058 -1.06500 D25 -3.10484 0.00012 0.00025 0.00125 0.00146 -3.10338 D26 -3.11263 0.00005 0.00202 0.00081 0.00279 -3.10984 D27 1.05732 -0.00002 0.00130 0.00007 0.00136 1.05868 D28 -0.98194 0.00006 0.00120 0.00105 0.00224 -0.97970 D29 1.02100 0.00019 0.00099 0.00307 0.00407 1.02508 D30 -2.12699 -0.00007 0.00626 0.00073 0.00701 -2.11998 D31 -3.14106 0.00011 0.00180 0.00289 0.00471 -3.13636 D32 -0.00587 -0.00015 0.00707 0.00055 0.00764 0.00177 D33 -0.99991 0.00007 0.00180 0.00235 0.00416 -0.99575 D34 2.13528 -0.00019 0.00707 0.00001 0.00710 2.14238 D35 -0.95786 -0.00002 0.00289 -0.00206 0.00081 -0.95705 D36 1.27530 -0.00003 0.00239 -0.00447 -0.00208 1.27322 D37 -2.96552 0.00017 0.00185 -0.00388 -0.00185 -2.96737 D38 -3.10733 -0.00003 0.00238 -0.00161 0.00073 -3.10660 D39 -0.87418 -0.00004 0.00188 -0.00402 -0.00216 -0.87634 D40 1.16819 0.00015 0.00134 -0.00343 -0.00193 1.16626 D41 1.05436 -0.00001 0.00334 -0.00068 0.00262 1.05697 D42 -2.99567 -0.00003 0.00284 -0.00310 -0.00028 -2.99594 D43 -0.95331 0.00017 0.00230 -0.00251 -0.00004 -0.95335 D44 3.06751 0.00004 0.00102 0.00081 0.00181 3.06932 D45 -1.17558 -0.00002 0.00128 -0.00008 0.00118 -1.17440 D46 0.95461 0.00003 0.00016 0.00007 0.00024 0.95485 D47 1.07142 -0.00005 0.00193 0.00144 0.00340 1.07481 D48 3.11151 -0.00012 0.00219 0.00055 0.00277 3.11428 D49 -1.04148 -0.00007 0.00107 0.00070 0.00182 -1.03966 D50 -1.04864 0.00003 0.00178 0.00114 0.00293 -1.04571 D51 0.99145 -0.00004 0.00204 0.00025 0.00230 0.99375 D52 3.12165 0.00001 0.00092 0.00040 0.00135 3.12300 D53 -0.01779 0.00000 -0.00499 0.00044 -0.00457 -0.02236 D54 -2.23644 0.00008 -0.00508 0.00221 -0.00287 -2.23931 D55 2.02646 0.00023 -0.00443 0.00409 -0.00022 2.02624 D56 2.19121 -0.00002 -0.00746 -0.00082 -0.00828 2.18293 D57 -0.02744 0.00006 -0.00754 0.00095 -0.00659 -0.03403 D58 -2.04773 0.00021 -0.00689 0.00283 -0.00394 -2.05166 D59 -2.07725 0.00000 -0.00841 -0.00175 -0.01024 -2.08749 D60 1.98728 0.00008 -0.00849 0.00002 -0.00854 1.97874 D61 -0.03301 0.00023 -0.00784 0.00190 -0.00589 -0.03890 D62 -2.16924 0.00022 0.02126 0.01509 0.03648 -2.13275 D63 2.00703 0.00001 0.02296 0.01405 0.03702 2.04405 D64 -0.10636 0.00000 0.02304 0.01577 0.03892 -0.06744 D65 2.21614 -0.00036 -0.00996 -0.01739 -0.02745 2.18869 D66 0.16065 -0.00037 -0.01032 -0.01888 -0.02926 0.13139 D67 -1.95335 -0.00027 -0.00973 -0.01668 -0.02640 -1.97975 D68 -0.00776 0.00000 -0.00256 -0.00108 -0.00364 -0.01140 D69 2.08993 -0.00001 -0.00181 -0.00083 -0.00265 2.08727 D70 -2.12853 0.00000 -0.00193 -0.00123 -0.00318 -2.13171 D71 -2.10474 0.00000 -0.00330 -0.00166 -0.00495 -2.10969 D72 -0.00706 -0.00002 -0.00255 -0.00141 -0.00396 -0.01102 D73 2.05767 -0.00001 -0.00268 -0.00180 -0.00449 2.05318 D74 2.11236 0.00002 -0.00357 -0.00124 -0.00480 2.10757 D75 -2.07314 0.00001 -0.00282 -0.00099 -0.00381 -2.07695 D76 -0.00841 0.00002 -0.00295 -0.00139 -0.00433 -0.01275 D77 0.20915 -0.00016 -0.03036 -0.02781 -0.05823 0.15092 D78 2.24756 -0.00002 -0.02200 -0.02685 -0.04898 2.19858 D79 -1.84027 -0.00028 -0.02552 -0.02774 -0.05317 -1.89343 D80 -0.23145 0.00029 0.02525 0.02897 0.05420 -0.17725 D81 -2.27868 0.00078 0.01750 0.02863 0.04618 -2.23250 D82 1.81838 0.00000 0.02181 0.02761 0.04927 1.86764 Item Value Threshold Converged? Maximum Force 0.004767 0.000450 NO RMS Force 0.000428 0.000300 NO Maximum Displacement 0.072589 0.001800 NO RMS Displacement 0.013573 0.001200 NO Predicted change in Energy=-5.518218D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.889844 -0.154218 -0.195452 2 6 0 -1.379037 -0.253671 -0.287401 3 6 0 -2.295693 2.175638 -0.037103 4 6 0 -3.361412 1.096918 -0.067705 5 1 0 -3.481502 -1.055428 -0.228837 6 1 0 -4.399368 1.378701 0.014681 7 6 0 -0.982587 0.589796 -1.531597 8 1 0 -1.288901 0.099897 -2.475791 9 6 0 -1.512284 2.043292 -1.373916 10 1 0 -2.094642 2.402393 -2.241470 11 1 0 -2.710319 3.195060 0.073973 12 1 0 -1.014664 -1.293726 -0.386423 13 6 0 -1.326775 1.849697 1.129883 14 1 0 -0.498779 2.583087 1.123315 15 1 0 -1.852365 1.964099 2.092394 16 6 0 -0.777230 0.415002 0.975510 17 1 0 0.324196 0.432410 0.880479 18 1 0 -1.014508 -0.190695 1.866225 19 8 0 0.454438 0.706769 -1.605659 20 8 0 -0.336242 2.880010 -1.315564 21 6 0 0.833334 2.092346 -1.598684 22 1 0 1.551502 2.254824 -0.800112 23 1 0 1.191329 2.357447 -2.606615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516866 0.000000 3 C 2.409631 2.608535 0.000000 4 C 1.343144 2.408769 1.516684 0.000000 5 H 1.078589 2.250912 3.447128 2.161707 0.000000 6 H 2.161634 3.446489 2.250163 1.078675 2.612807 7 C 2.444682 1.554552 2.544142 2.838831 3.263208 8 H 2.797774 2.218600 3.357012 3.329900 3.345307 9 C 2.848771 2.544466 1.555093 2.453790 3.845918 10 H 3.369687 3.374189 2.225101 2.834471 4.234453 11 H 3.364890 3.714384 1.106107 2.201408 4.330481 12 H 2.202555 1.106475 3.714775 3.365113 2.483327 13 C 2.866247 2.536845 1.551418 2.478032 3.863770 14 H 3.866416 3.288186 2.177495 3.438298 4.895277 15 H 3.286011 3.287243 2.185416 2.774032 4.142432 16 C 2.481593 1.550561 2.535933 2.869025 3.305406 17 H 3.439740 2.176156 3.277900 3.863203 4.234098 18 H 2.787244 2.185167 3.296002 3.302422 3.350091 19 O 3.730175 2.453952 3.490153 4.132582 4.526876 20 O 4.120930 3.458973 2.443369 3.726690 5.153766 21 C 4.569263 3.481069 3.498041 4.575005 5.513871 22 H 5.088679 3.891463 3.922929 5.100382 6.051054 23 H 5.364526 4.336297 4.335294 5.363064 6.255949 6 7 8 9 10 6 H 0.000000 7 C 3.832459 0.000000 8 H 4.184829 1.106947 0.000000 9 C 3.271870 1.555022 2.245175 0.000000 10 H 3.383773 2.241895 2.450635 1.104873 0.000000 11 H 2.481040 3.514302 4.254616 2.204142 2.523620 12 H 4.331163 2.204565 2.526431 3.515460 4.274207 13 C 3.302475 2.964674 4.008007 2.518115 3.501587 14 H 4.230154 3.354972 4.443432 2.748587 3.728432 15 H 3.338683 3.972220 4.965989 3.483852 4.362702 16 C 3.869340 2.521569 3.503224 2.951514 4.004280 17 H 4.894602 2.747829 3.738609 3.324139 4.413409 18 H 4.165152 3.486457 4.360372 3.966988 4.976340 19 O 5.161049 1.443679 2.040749 2.389141 3.126852 20 O 4.531276 2.389458 3.159543 1.444499 2.043866 21 C 5.522083 2.357907 3.040239 2.356874 3.013694 22 H 6.069953 3.119134 3.939480 3.124226 3.923475 23 H 6.251802 3.001027 3.356365 2.987937 3.306502 11 12 13 14 15 11 H 0.000000 12 H 4.820416 0.000000 13 C 2.199805 3.503956 0.000000 14 H 2.523200 4.192269 1.106110 0.000000 15 H 2.515029 4.178480 1.102615 1.776078 0.000000 16 C 3.504044 2.197951 1.544079 2.190883 2.191585 17 H 4.182221 2.525298 2.190117 2.315528 2.924419 18 H 4.189425 2.508207 2.191555 2.917492 2.322992 19 O 4.362161 2.765281 3.458640 3.446228 4.536277 20 O 2.768810 4.329391 2.832474 2.462257 3.840794 21 C 4.070779 4.043533 3.488556 3.069956 4.566561 22 H 4.450976 4.398699 3.489052 2.830367 4.476318 23 H 4.807287 4.809025 4.534322 4.101190 5.612440 16 17 18 19 20 16 C 0.000000 17 H 1.105655 0.000000 18 H 1.102971 1.775411 0.000000 19 O 2.874816 2.504619 3.875207 0.000000 20 O 3.394076 3.354032 4.473596 2.330730 0.000000 21 C 3.468987 3.026691 4.542289 1.436465 1.438222 22 H 3.458435 2.766199 4.435575 2.061293 2.054295 23 H 4.525476 4.076458 5.600451 2.066315 2.067210 21 22 23 21 C 0.000000 22 H 1.086223 0.000000 23 H 1.101982 1.844915 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.012937 0.708056 -0.671388 2 6 0 0.797510 1.306785 0.010625 3 6 0 0.821053 -1.300157 -0.077409 4 6 0 2.024066 -0.634252 -0.717457 5 1 0 2.776125 1.363076 -1.061063 6 1 0 2.795605 -1.247962 -1.155211 7 6 0 -0.426787 0.795960 -0.799800 8 1 0 -0.485402 1.268639 -1.799035 9 6 0 -0.423694 -0.758634 -0.836140 10 1 0 -0.514781 -1.181227 -1.852930 11 1 0 0.857816 -2.404655 -0.124388 12 1 0 0.813849 2.412722 0.041040 13 6 0 0.741971 -0.818218 1.395132 14 1 0 -0.171972 -1.233794 1.859336 15 1 0 1.601006 -1.213439 1.962247 16 6 0 0.718279 0.724852 1.445657 17 1 0 -0.212525 1.080452 1.924851 18 1 0 1.558309 1.107526 2.049359 19 8 0 -1.648595 1.165548 -0.125413 20 8 0 -1.617953 -1.164970 -0.132425 21 6 0 -2.421206 -0.009875 0.165938 22 1 0 -2.651193 -0.023356 1.227450 23 1 0 -3.299228 -0.019705 -0.499904 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0150409 1.1745012 1.0650897 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 388.6614881539 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: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\2\at3815minexopdtex2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.002201 0.000828 -0.000652 Ang= -0.28 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) = -0.112418728889 A.U. after 11 cycles NFock= 10 Conv=0.72D-08 -V/T= 0.9970 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 -0.000792649 0.001309385 0.000418666 2 6 -0.000095511 0.000593629 -0.000258837 3 6 0.000457812 -0.000678101 -0.000301784 4 6 0.000163454 -0.001404135 -0.000907120 5 1 0.000321041 0.000060336 0.000302081 6 1 0.000307798 0.000065478 0.000531991 7 6 -0.000414578 -0.001036851 -0.000190805 8 1 0.000366111 0.000244579 0.000147720 9 6 -0.001070579 0.000077480 0.001364193 10 1 -0.000383076 0.000295224 -0.000003880 11 1 -0.000182250 0.000322105 -0.000243928 12 1 -0.000040141 -0.000200210 -0.000405055 13 6 -0.000263392 -0.000384246 0.000137262 14 1 0.000037265 0.000060982 0.000031636 15 1 0.000076400 0.000135979 0.000023421 16 6 -0.000536346 0.000149153 0.000425219 17 1 0.000253503 -0.000088492 0.000024066 18 1 0.000128019 0.000034906 -0.000119730 19 8 0.000934082 -0.000795255 -0.000377176 20 8 0.000729433 0.000607948 -0.001266550 21 6 -0.003444597 0.000781566 -0.004234636 22 1 0.003538889 0.000210512 0.005011679 23 1 -0.000090687 -0.000361973 -0.000108435 ------------------------------------------------------------------- Cartesian Forces: Max 0.005011679 RMS 0.001113267 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006055758 RMS 0.000541373 Search for a local minimum. Step number 15 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 DE= -6.35D-05 DEPred=-5.52D-05 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 1.58D-01 DXNew= 4.0363D+00 4.7376D-01 Trust test= 1.15D+00 RLast= 1.58D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00076 0.00507 0.00669 0.00797 0.01670 Eigenvalues --- 0.02055 0.02179 0.02680 0.03315 0.03750 Eigenvalues --- 0.04117 0.04423 0.04515 0.05025 0.05111 Eigenvalues --- 0.05187 0.05214 0.05770 0.06573 0.06930 Eigenvalues --- 0.07604 0.07784 0.07938 0.07968 0.08260 Eigenvalues --- 0.08806 0.09024 0.09555 0.10157 0.10986 Eigenvalues --- 0.11376 0.12009 0.13578 0.15666 0.16000 Eigenvalues --- 0.16129 0.19100 0.19870 0.21459 0.25523 Eigenvalues --- 0.25869 0.26993 0.27219 0.27722 0.28695 Eigenvalues --- 0.29863 0.29932 0.30795 0.31402 0.31464 Eigenvalues --- 0.31512 0.31547 0.31578 0.31582 0.31584 Eigenvalues --- 0.31593 0.31715 0.31867 0.35255 0.40097 Eigenvalues --- 0.41202 0.61275 0.99350 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-5.39505732D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.37640 -0.00558 0.05579 -0.33534 -0.09127 Iteration 1 RMS(Cart)= 0.02463267 RMS(Int)= 0.00082796 Iteration 2 RMS(Cart)= 0.00085983 RMS(Int)= 0.00048069 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00048069 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86646 0.00011 -0.00095 -0.00010 -0.00096 2.86550 R2 2.53818 -0.00127 -0.00020 -0.00013 -0.00002 2.53815 R3 2.03824 -0.00024 0.00018 -0.00023 -0.00005 2.03819 R4 2.93768 -0.00015 0.00179 0.00069 0.00238 2.94006 R5 2.09094 0.00021 -0.00064 0.00021 -0.00043 2.09051 R6 2.93014 0.00012 -0.00102 -0.00013 -0.00118 2.92896 R7 2.86612 0.00006 -0.00104 -0.00032 -0.00121 2.86491 R8 2.93870 -0.00038 0.00161 -0.00035 0.00121 2.93991 R9 2.09024 0.00034 -0.00087 0.00050 -0.00037 2.08987 R10 2.93175 0.00001 -0.00043 -0.00005 -0.00050 2.93125 R11 2.03840 -0.00024 0.00030 -0.00010 0.00020 2.03860 R12 2.09183 -0.00034 0.00113 -0.00065 0.00048 2.09231 R13 2.93857 0.00058 0.00028 0.00139 0.00158 2.94015 R14 2.72816 0.00077 -0.00339 -0.00145 -0.00495 2.72321 R15 2.08791 0.00030 0.00013 0.00056 0.00070 2.08860 R16 2.72971 0.00097 -0.00157 -0.00149 -0.00289 2.72682 R17 2.09025 0.00007 -0.00050 -0.00011 -0.00061 2.08963 R18 2.08364 0.00000 0.00069 0.00065 0.00135 2.08499 R19 2.91789 -0.00031 -0.00033 -0.00064 -0.00105 2.91683 R20 2.08939 0.00025 -0.00078 0.00028 -0.00050 2.08889 R21 2.08431 -0.00014 0.00095 0.00038 0.00133 2.08564 R22 2.71453 0.00069 -0.00124 -0.00058 -0.00201 2.71251 R23 2.71784 0.00012 0.00146 -0.00172 -0.00028 2.71756 R24 2.05266 0.00606 -0.00853 0.00230 -0.00624 2.04643 R25 2.08244 -0.00002 0.00135 0.00009 0.00144 2.08389 A1 2.00042 0.00016 0.00004 -0.00026 -0.00029 2.00013 A2 2.08254 -0.00029 0.00197 0.00005 0.00199 2.08453 A3 2.20020 0.00013 -0.00186 0.00022 -0.00167 2.19852 A4 1.84102 0.00024 -0.00528 -0.00027 -0.00572 1.83530 A5 1.97692 0.00005 0.00119 0.00011 0.00144 1.97836 A6 1.88486 -0.00035 0.00424 0.00108 0.00531 1.89016 A7 1.93307 -0.00026 0.00251 0.00015 0.00271 1.93578 A8 1.89538 0.00024 0.00048 0.00026 0.00085 1.89623 A9 1.92883 0.00009 -0.00316 -0.00124 -0.00450 1.92433 A10 1.85054 0.00018 -0.00223 -0.00089 -0.00327 1.84727 A11 1.97592 0.00006 0.00081 0.00005 0.00098 1.97689 A12 1.88031 -0.00026 0.00250 0.00100 0.00348 1.88379 A13 1.93221 -0.00020 0.00196 0.00015 0.00213 1.93435 A14 1.89033 0.00021 -0.00083 0.00105 0.00033 1.89066 A15 1.93072 0.00002 -0.00224 -0.00126 -0.00358 1.92713 A16 2.00175 0.00008 0.00059 -0.00028 0.00026 2.00201 A17 2.19992 0.00015 -0.00204 0.00018 -0.00194 2.19799 A18 2.08151 -0.00022 0.00162 0.00011 0.00166 2.08317 A19 1.95194 0.00018 -0.00303 0.00039 -0.00276 1.94918 A20 1.91678 -0.00031 -0.00015 -0.00090 -0.00100 1.91578 A21 1.91651 0.00005 0.00507 0.00284 0.00849 1.92500 A22 1.98876 0.00000 -0.00071 -0.00140 -0.00200 1.98677 A23 1.84164 -0.00009 -0.00169 -0.00130 -0.00272 1.83892 A24 1.84267 0.00019 0.00109 0.00061 0.00073 1.84340 A25 1.91593 -0.00004 -0.00019 -0.00025 -0.00045 1.91548 A26 1.96254 -0.00011 0.00057 -0.00080 -0.00034 1.96220 A27 1.90300 0.00029 0.00192 0.00413 0.00670 1.90970 A28 1.98637 0.00009 -0.00191 -0.00131 -0.00309 1.98328 A29 1.84231 -0.00018 0.00138 0.00029 0.00083 1.84315 A30 1.84687 -0.00004 -0.00156 -0.00171 -0.00314 1.84373 A31 1.90048 0.00001 0.00073 0.00032 0.00105 1.90152 A32 1.91466 0.00001 -0.00092 -0.00051 -0.00144 1.91322 A33 1.92014 -0.00004 -0.00008 -0.00016 -0.00022 1.91992 A34 1.86838 -0.00006 0.00009 -0.00086 -0.00077 1.86762 A35 1.92736 0.00001 0.00114 0.00090 0.00199 1.92934 A36 1.93192 0.00006 -0.00094 0.00030 -0.00061 1.93132 A37 1.92196 -0.00008 0.00060 -0.00021 0.00042 1.92238 A38 1.90014 -0.00001 0.00036 -0.00015 0.00020 1.90034 A39 1.91498 0.00004 -0.00044 0.00014 -0.00032 1.91467 A40 1.92677 0.00009 0.00073 0.00098 0.00164 1.92842 A41 1.93151 0.00004 -0.00095 0.00035 -0.00055 1.93096 A42 1.86749 -0.00007 -0.00030 -0.00114 -0.00144 1.86605 A43 1.91820 -0.00028 0.00562 0.00175 0.00380 1.92200 A44 1.91441 0.00005 0.00352 0.00317 0.00373 1.91815 A45 1.89096 0.00026 0.00357 0.00291 0.00373 1.89469 A46 1.89890 -0.00062 0.00450 0.00029 0.00525 1.90415 A47 1.88945 -0.00042 -0.00268 -0.00396 -0.00597 1.88348 A48 1.88706 0.00003 0.00653 -0.00035 0.00674 1.89380 A49 1.88860 0.00019 -0.00552 -0.00145 -0.00637 1.88223 A50 2.00608 0.00057 -0.00576 0.00270 -0.00307 2.00301 D1 -1.03014 0.00006 -0.00357 -0.00111 -0.00471 -1.03485 D2 3.13607 0.00018 -0.00382 -0.00118 -0.00506 3.13101 D3 0.99393 0.00029 -0.00361 -0.00044 -0.00411 0.98982 D4 2.11878 0.00006 -0.01227 -0.00220 -0.01449 2.10430 D5 0.00181 0.00019 -0.01253 -0.00227 -0.01484 -0.01303 D6 -2.14033 0.00029 -0.01232 -0.00153 -0.01389 -2.15422 D7 -0.00159 -0.00012 -0.00027 0.00009 -0.00017 -0.00176 D8 -3.13944 0.00011 -0.01033 -0.00058 -0.01081 3.13294 D9 3.13210 -0.00012 0.00920 0.00127 0.01037 -3.14072 D10 -0.00575 0.00010 -0.00086 0.00060 -0.00027 -0.00602 D11 -1.23569 -0.00012 0.01069 0.00210 0.01275 -1.22294 D12 0.99027 -0.00023 0.00729 -0.00016 0.00725 0.99752 D13 3.00916 -0.00015 0.01139 0.00169 0.01245 3.02160 D14 0.90954 -0.00005 0.01026 0.00215 0.01245 0.92199 D15 3.13550 -0.00016 0.00686 -0.00011 0.00694 -3.14074 D16 -1.12880 -0.00008 0.01096 0.00174 0.01214 -1.11666 D17 3.03063 0.00005 0.00824 0.00087 0.00913 3.03975 D18 -1.02659 -0.00006 0.00484 -0.00139 0.00362 -1.02297 D19 0.99229 0.00002 0.00893 0.00046 0.00882 1.00111 D20 -0.93858 -0.00009 0.00572 0.00040 0.00611 -0.93247 D21 -3.05325 -0.00014 0.00422 -0.00058 0.00370 -3.04955 D22 1.19155 -0.00007 0.00463 0.00080 0.00549 1.19704 D23 1.04967 0.00014 0.00197 0.00077 0.00257 1.05224 D24 -1.06500 0.00009 0.00047 -0.00021 0.00016 -1.06484 D25 -3.10338 0.00016 0.00088 0.00117 0.00195 -3.10143 D26 -3.10984 0.00003 0.00341 0.00035 0.00366 -3.10617 D27 1.05868 -0.00002 0.00191 -0.00063 0.00125 1.05993 D28 -0.97970 0.00005 0.00232 0.00074 0.00304 -0.97666 D29 1.02508 0.00006 0.00170 0.00153 0.00328 1.02836 D30 -2.11998 -0.00015 0.01095 0.00215 0.01315 -2.10683 D31 -3.13636 -0.00003 0.00310 0.00114 0.00429 -3.13206 D32 0.00177 -0.00023 0.01236 0.00176 0.01416 0.01593 D33 -0.99575 -0.00015 0.00256 0.00028 0.00287 -0.99288 D34 2.14238 -0.00035 0.01182 0.00090 0.01274 2.15512 D35 -0.95705 0.00013 0.00317 -0.00223 0.00086 -0.95619 D36 1.27322 0.00013 0.00091 -0.00480 -0.00387 1.26935 D37 -2.96737 0.00020 0.00055 -0.00475 -0.00366 -2.97103 D38 -3.10660 0.00005 0.00245 -0.00181 0.00050 -3.10611 D39 -0.87634 0.00006 0.00020 -0.00438 -0.00423 -0.88057 D40 1.16626 0.00013 -0.00017 -0.00433 -0.00402 1.16224 D41 1.05697 0.00002 0.00454 -0.00103 0.00339 1.06037 D42 -2.99594 0.00003 0.00229 -0.00359 -0.00133 -2.99728 D43 -0.95335 0.00010 0.00193 -0.00355 -0.00113 -0.95448 D44 3.06932 0.00010 0.00184 0.00113 0.00292 3.07224 D45 -1.17440 0.00004 0.00185 -0.00001 0.00178 -1.17262 D46 0.95485 0.00010 0.00002 -0.00009 -0.00006 0.95479 D47 1.07481 -0.00009 0.00358 0.00113 0.00480 1.07962 D48 3.11428 -0.00015 0.00359 -0.00001 0.00367 3.11795 D49 -1.03966 -0.00009 0.00176 -0.00008 0.00182 -1.03783 D50 -1.04571 0.00001 0.00309 0.00105 0.00417 -1.04154 D51 0.99375 -0.00005 0.00311 -0.00009 0.00303 0.99679 D52 3.12300 0.00002 0.00127 -0.00016 0.00119 3.12419 D53 -0.02236 0.00002 -0.00696 0.00157 -0.00541 -0.02777 D54 -2.23931 0.00013 -0.00607 0.00388 -0.00218 -2.24150 D55 2.02624 0.00025 -0.00405 0.00646 0.00270 2.02893 D56 2.18293 0.00000 -0.01172 0.00027 -0.01146 2.17146 D57 -0.03403 0.00011 -0.01083 0.00258 -0.00823 -0.04226 D58 -2.05166 0.00023 -0.00881 0.00516 -0.00335 -2.05502 D59 -2.08749 0.00002 -0.01346 -0.00166 -0.01533 -2.10282 D60 1.97874 0.00012 -0.01256 0.00065 -0.01210 1.96664 D61 -0.03890 0.00024 -0.01055 0.00323 -0.00722 -0.04612 D62 -2.13275 0.00019 0.03960 0.02435 0.06419 -2.06856 D63 2.04405 0.00000 0.04146 0.02313 0.06453 2.10858 D64 -0.06744 -0.00005 0.04257 0.02508 0.06779 0.00036 D65 2.18869 -0.00031 -0.02395 -0.02834 -0.05249 2.13620 D66 0.13139 -0.00031 -0.02541 -0.03025 -0.05578 0.07562 D67 -1.97975 -0.00031 -0.02313 -0.02804 -0.05109 -2.03084 D68 -0.01140 0.00001 -0.00400 -0.00014 -0.00415 -0.01554 D69 2.08727 0.00000 -0.00270 0.00016 -0.00257 2.08470 D70 -2.13171 0.00000 -0.00321 -0.00041 -0.00367 -2.13538 D71 -2.10969 0.00001 -0.00559 -0.00102 -0.00658 -2.11627 D72 -0.01102 0.00000 -0.00429 -0.00071 -0.00501 -0.01603 D73 2.05318 0.00000 -0.00480 -0.00129 -0.00610 2.04708 D74 2.10757 0.00004 -0.00583 -0.00070 -0.00650 2.10107 D75 -2.07695 0.00003 -0.00454 -0.00040 -0.00493 -2.08188 D76 -0.01275 0.00002 -0.00505 -0.00097 -0.00602 -0.01877 D77 0.15092 -0.00012 -0.05980 -0.04459 -0.10449 0.04643 D78 2.19858 -0.00028 -0.04781 -0.04324 -0.09141 2.10717 D79 -1.89343 -0.00026 -0.05376 -0.04229 -0.09573 -1.98916 D80 -0.17725 0.00025 0.05284 0.04663 0.09942 -0.07784 D81 -2.23250 0.00083 0.04225 0.04489 0.08736 -2.14514 D82 1.86764 0.00000 0.04863 0.04272 0.09091 1.95855 Item Value Threshold Converged? Maximum Force 0.006056 0.000450 NO RMS Force 0.000541 0.000300 NO Maximum Displacement 0.133365 0.001800 NO RMS Displacement 0.024640 0.001200 NO Predicted change in Energy=-8.422531D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.886137 -0.154502 -0.190054 2 6 0 -1.376081 -0.251407 -0.288466 3 6 0 -2.295512 2.176349 -0.038789 4 6 0 -3.359011 1.096170 -0.062733 5 1 0 -3.478644 -1.054944 -0.227964 6 1 0 -4.398200 1.375336 0.014199 7 6 0 -0.995559 0.587105 -1.542520 8 1 0 -1.320819 0.093487 -2.478704 9 6 0 -1.523384 2.041942 -1.382687 10 1 0 -2.115365 2.395894 -2.246305 11 1 0 -2.710094 3.195124 0.076369 12 1 0 -1.008547 -1.290623 -0.381934 13 6 0 -1.315940 1.856533 1.120618 14 1 0 -0.492313 2.594273 1.108659 15 1 0 -1.836251 1.969390 2.086989 16 6 0 -0.762425 0.424182 0.964256 17 1 0 0.337604 0.443979 0.857309 18 1 0 -0.987158 -0.179643 1.860350 19 8 0 0.436748 0.703643 -1.650082 20 8 0 -0.348755 2.879279 -1.346887 21 6 0 0.827345 2.082602 -1.570824 22 1 0 1.496532 2.213546 -0.729538 23 1 0 1.250616 2.371931 -2.547133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516360 0.000000 3 C 2.409271 2.608006 0.000000 4 C 1.343131 2.408097 1.516044 0.000000 5 H 1.078562 2.251689 3.446279 2.160764 0.000000 6 H 2.160662 3.445447 2.250717 1.078780 2.609691 7 C 2.439965 1.555812 2.544952 2.834576 3.254242 8 H 2.783817 2.217915 3.352838 3.316099 3.322790 9 C 2.846724 2.545283 1.555734 2.450773 3.840199 10 H 3.365528 3.374593 2.225709 2.829121 4.223802 11 H 3.364813 3.713660 1.105912 2.201375 4.329707 12 H 2.202937 1.106249 3.714017 3.365019 2.486088 13 C 2.868387 2.536247 1.551151 2.480445 3.869452 14 H 3.869472 3.291033 2.177802 3.440120 4.901175 15 H 3.286047 3.284278 2.184648 2.775359 4.147657 16 C 2.485450 1.549937 2.535063 2.872026 3.314672 17 H 3.442043 2.175563 3.276797 3.864815 4.241266 18 H 2.794801 2.184908 3.296850 3.309326 3.366707 19 O 3.729566 2.460176 3.497195 4.132982 4.521652 20 O 4.120728 3.460758 2.448488 3.726951 5.150369 21 C 4.549847 3.456461 3.479677 4.557736 5.494452 22 H 5.010638 3.810832 3.854623 5.026874 5.973858 23 H 5.389936 4.345459 4.347995 5.389663 6.283941 6 7 8 9 10 6 H 0.000000 7 C 3.823957 0.000000 8 H 4.162688 1.107201 0.000000 9 C 3.264999 1.555859 2.244719 0.000000 10 H 3.370868 2.240758 2.446709 1.105242 0.000000 11 H 2.482981 3.515991 4.251898 2.206117 2.527308 12 H 4.330590 2.207485 2.531742 3.517464 4.276836 13 C 3.309991 2.967557 4.007927 2.518719 3.502308 14 H 4.235517 3.363142 4.450789 2.752268 3.732216 15 H 3.348573 3.973765 4.962886 3.484509 4.363170 16 C 3.876359 2.522859 3.503589 2.950313 4.003223 17 H 4.899602 2.748997 3.741951 3.321798 4.411287 18 H 4.178689 3.488194 4.360427 3.967401 4.977033 19 O 5.157298 1.441060 2.036651 2.388444 3.119692 20 O 4.529062 2.389704 3.160150 1.442972 2.040472 21 C 5.506255 2.358027 3.065197 2.358596 3.035452 22 H 6.000301 3.084926 3.935950 3.094503 3.921688 23 H 6.281938 3.039762 3.436316 3.026533 3.379482 11 12 13 14 15 11 H 0.000000 12 H 4.819463 0.000000 13 C 2.196804 3.500964 0.000000 14 H 2.518967 4.192944 1.105787 0.000000 15 H 2.511697 4.172332 1.103328 1.775888 0.000000 16 C 3.501411 2.193937 1.543521 2.191600 2.191187 17 H 4.179369 2.521248 2.190628 2.318557 2.926540 18 H 4.188096 2.502514 2.191190 2.916252 2.321781 19 O 4.369294 2.770229 3.475320 3.471064 4.553497 20 O 2.775128 4.330651 2.840781 2.476195 3.851240 21 C 4.057638 4.020274 3.447991 3.030335 4.526274 22 H 4.394165 4.321510 3.385342 2.734854 4.370341 23 H 4.821580 4.817282 4.506134 4.056113 5.582640 16 17 18 19 20 16 C 0.000000 17 H 1.105393 0.000000 18 H 1.103673 1.774821 0.000000 19 O 2.889788 2.522749 3.889837 0.000000 20 O 3.397058 3.355630 4.477827 2.332881 0.000000 21 C 3.421163 2.969977 4.492564 1.435401 1.438073 22 H 3.342701 2.644346 4.313188 2.061638 2.056552 23 H 4.491761 4.017563 5.562740 2.061618 2.063003 21 22 23 21 C 0.000000 22 H 1.082922 0.000000 23 H 1.102746 1.840982 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.011779 0.717066 -0.656591 2 6 0 0.793084 1.306876 0.026236 3 6 0 0.823513 -1.298677 -0.082663 4 6 0 2.026185 -0.624786 -0.713408 5 1 0 2.771215 1.375811 -1.047239 6 1 0 2.797128 -1.231204 -1.162486 7 6 0 -0.422395 0.800468 -0.802444 8 1 0 -0.463384 1.276600 -1.801199 9 6 0 -0.417485 -0.754742 -0.847102 10 1 0 -0.498365 -1.168930 -1.868603 11 1 0 0.864372 -2.402632 -0.134183 12 1 0 0.807494 2.412125 0.071011 13 6 0 0.732009 -0.828855 1.392791 14 1 0 -0.181012 -1.254205 1.849118 15 1 0 1.591068 -1.223946 1.961343 16 6 0 0.700722 0.713098 1.454943 17 1 0 -0.235461 1.062381 1.927655 18 1 0 1.533275 1.094526 2.070948 19 8 0 -1.656420 1.166111 -0.154261 20 8 0 -1.620046 -1.166466 -0.164095 21 6 0 -2.397317 -0.011873 0.197593 22 1 0 -2.554172 -0.024971 1.269015 23 1 0 -3.321000 -0.024159 -0.404660 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0084370 1.1777056 1.0693641 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 388.7923341024 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: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\2\at3815minexopdtex2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.003337 0.001318 -0.000809 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) = -0.112525502982 A.U. after 12 cycles NFock= 11 Conv=0.54D-08 -V/T= 0.9970 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 -0.000936904 0.001230282 0.000504952 2 6 0.000247865 0.000712140 -0.000608407 3 6 0.000885314 -0.000417053 -0.000401366 4 6 -0.000176939 -0.001479997 -0.001040993 5 1 0.000452889 -0.000091276 0.000588843 6 1 0.000364222 0.000195794 0.000855391 7 6 -0.001335823 -0.000942484 0.000295749 8 1 0.000687916 0.000130049 0.000054112 9 6 -0.001215002 -0.000521963 0.001354873 10 1 -0.000303756 0.000581364 0.000150019 11 1 -0.000336663 0.000423486 -0.000535975 12 1 -0.000154030 -0.000334518 -0.000815015 13 6 -0.000627945 -0.000453518 0.000432610 14 1 0.000049640 0.000061510 0.000034856 15 1 0.000232520 0.000121993 -0.000145262 16 6 -0.000727166 0.000001395 0.000804684 17 1 0.000275570 -0.000101966 0.000106729 18 1 0.000143786 0.000167508 -0.000320973 19 8 0.001092129 -0.001484190 -0.000647482 20 8 0.000500934 0.000815023 -0.001305243 21 6 -0.003060554 0.001463345 -0.006014973 22 1 0.004088865 0.000331841 0.006696181 23 1 -0.000146868 -0.000408766 -0.000043310 ------------------------------------------------------------------- Cartesian Forces: Max 0.006696181 RMS 0.001406161 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007768862 RMS 0.000703375 Search for a local minimum. Step number 16 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 DE= -1.07D-04 DEPred=-8.42D-05 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 2.82D-01 DXNew= 4.0363D+00 8.4735D-01 Trust test= 1.27D+00 RLast= 2.82D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00031 0.00502 0.00673 0.00785 0.01771 Eigenvalues --- 0.02099 0.02233 0.02870 0.03320 0.03743 Eigenvalues --- 0.04123 0.04424 0.04520 0.05036 0.05117 Eigenvalues --- 0.05202 0.05219 0.05785 0.06628 0.06932 Eigenvalues --- 0.07618 0.07788 0.07948 0.07974 0.08590 Eigenvalues --- 0.08759 0.09056 0.09849 0.10255 0.10970 Eigenvalues --- 0.11434 0.12081 0.13669 0.15681 0.16000 Eigenvalues --- 0.16170 0.19102 0.19795 0.21620 0.25515 Eigenvalues --- 0.25907 0.26979 0.27209 0.27746 0.28574 Eigenvalues --- 0.29860 0.29930 0.30944 0.31427 0.31464 Eigenvalues --- 0.31516 0.31542 0.31578 0.31582 0.31589 Eigenvalues --- 0.31593 0.31716 0.32051 0.35444 0.40371 Eigenvalues --- 0.41379 0.61505 1.29174 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-7.93041824D-05. DidBck=T Rises=F RFO-DIIS coefs: -0.94228 4.17349 -1.33942 -0.49792 -0.39386 Iteration 1 RMS(Cart)= 0.00750289 RMS(Int)= 0.00086434 Iteration 2 RMS(Cart)= 0.00006258 RMS(Int)= 0.00086298 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00086298 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86550 0.00025 -0.00013 -0.00065 -0.00060 2.86491 R2 2.53815 -0.00104 0.00233 -0.00256 0.00031 2.53846 R3 2.03819 -0.00019 0.00059 -0.00063 -0.00005 2.03814 R4 2.94006 -0.00022 0.00094 0.00061 0.00138 2.94144 R5 2.09051 0.00033 -0.00053 0.00019 -0.00034 2.09017 R6 2.92896 0.00024 -0.00055 -0.00026 -0.00086 2.92809 R7 2.86491 0.00029 -0.00044 -0.00065 -0.00082 2.86409 R8 2.93991 -0.00034 0.00148 -0.00068 0.00072 2.94063 R9 2.08987 0.00046 -0.00094 0.00067 -0.00027 2.08960 R10 2.93125 0.00000 0.00017 -0.00053 -0.00042 2.93083 R11 2.03860 -0.00024 0.00055 -0.00039 0.00016 2.03876 R12 2.09231 -0.00031 0.00108 -0.00110 -0.00002 2.09228 R13 2.94015 0.00060 -0.00034 0.00219 0.00169 2.94184 R14 2.72321 0.00140 -0.00074 -0.00203 -0.00300 2.72021 R15 2.08860 0.00023 -0.00055 0.00103 0.00048 2.08908 R16 2.72682 0.00126 -0.00001 -0.00181 -0.00147 2.72535 R17 2.08963 0.00008 -0.00013 -0.00003 -0.00017 2.08947 R18 2.08499 -0.00022 -0.00001 0.00101 0.00099 2.08598 R19 2.91683 -0.00033 0.00037 -0.00123 -0.00102 2.91581 R20 2.08889 0.00026 -0.00063 0.00058 -0.00005 2.08884 R21 2.08564 -0.00038 0.00034 0.00064 0.00098 2.08662 R22 2.71251 0.00156 -0.00089 -0.00122 -0.00247 2.71004 R23 2.71756 0.00051 0.00300 -0.00367 -0.00068 2.71688 R24 2.04643 0.00777 -0.00762 0.00484 -0.00278 2.04364 R25 2.08389 -0.00013 0.00120 0.00009 0.00130 2.08518 A1 2.00013 0.00014 0.00015 -0.00024 -0.00028 1.99985 A2 2.08453 -0.00045 0.00160 0.00000 0.00149 2.08602 A3 2.19852 0.00031 -0.00140 0.00023 -0.00127 2.19725 A4 1.83530 0.00050 -0.00317 -0.00060 -0.00407 1.83123 A5 1.97836 0.00000 0.00074 0.00025 0.00128 1.97963 A6 1.89016 -0.00063 0.00216 0.00254 0.00468 1.89484 A7 1.93578 -0.00038 0.00201 0.00045 0.00255 1.93833 A8 1.89623 0.00026 -0.00042 -0.00020 -0.00040 1.89583 A9 1.92433 0.00025 -0.00146 -0.00231 -0.00395 1.92039 A10 1.84727 0.00039 -0.00144 -0.00105 -0.00276 1.84451 A11 1.97689 0.00002 0.00035 0.00029 0.00088 1.97778 A12 1.88379 -0.00049 0.00173 0.00180 0.00347 1.88726 A13 1.93435 -0.00029 0.00169 0.00031 0.00204 1.93639 A14 1.89066 0.00024 -0.00185 0.00117 -0.00046 1.89019 A15 1.92713 0.00013 -0.00063 -0.00235 -0.00314 1.92400 A16 2.00201 0.00001 0.00038 -0.00011 0.00021 2.00222 A17 2.19799 0.00034 -0.00139 0.00001 -0.00147 2.19651 A18 2.08317 -0.00034 0.00124 0.00006 0.00121 2.08437 A19 1.94918 0.00015 -0.00185 0.00113 -0.00096 1.94822 A20 1.91578 -0.00028 0.00082 -0.00161 -0.00072 1.91506 A21 1.92500 0.00006 -0.00117 0.00240 0.00226 1.92726 A22 1.98677 0.00006 -0.00010 -0.00225 -0.00213 1.98464 A23 1.83892 -0.00018 0.00059 0.00045 0.00157 1.84049 A24 1.84340 0.00019 0.00196 0.00011 0.00032 1.84372 A25 1.91548 -0.00003 0.00024 -0.00058 -0.00039 1.91509 A26 1.96220 -0.00017 0.00155 -0.00120 0.00016 1.96236 A27 1.90970 0.00026 -0.00373 0.00532 0.00275 1.91245 A28 1.98328 0.00020 -0.00088 -0.00224 -0.00287 1.98041 A29 1.84315 -0.00010 0.00174 -0.00058 -0.00031 1.84284 A30 1.84373 -0.00015 0.00099 -0.00026 0.00094 1.84467 A31 1.90152 0.00003 0.00004 0.00007 0.00009 1.90161 A32 1.91322 0.00001 0.00004 -0.00068 -0.00065 1.91257 A33 1.91992 -0.00001 0.00050 -0.00059 -0.00007 1.91986 A34 1.86762 -0.00007 0.00085 -0.00092 -0.00006 1.86756 A35 1.92934 -0.00008 -0.00042 0.00112 0.00060 1.92995 A36 1.93132 0.00012 -0.00097 0.00097 0.00007 1.93138 A37 1.92238 -0.00006 0.00067 -0.00032 0.00039 1.92277 A38 1.90034 0.00001 0.00037 -0.00099 -0.00063 1.89971 A39 1.91467 0.00002 -0.00047 0.00055 0.00005 1.91471 A40 1.92842 -0.00001 -0.00043 0.00086 0.00031 1.92873 A41 1.93096 0.00010 -0.00113 0.00113 0.00010 1.93106 A42 1.86605 -0.00007 0.00102 -0.00128 -0.00025 1.86580 A43 1.92200 -0.00026 0.00629 -0.00005 -0.00026 1.92174 A44 1.91815 0.00027 0.00272 0.00194 -0.00054 1.91761 A45 1.89469 -0.00008 0.00484 0.00218 0.00211 1.89679 A46 1.90415 -0.00045 -0.00086 0.00048 0.00044 1.90459 A47 1.88348 -0.00035 0.00277 -0.00554 -0.00157 1.88191 A48 1.89380 -0.00011 0.00281 -0.00013 0.00370 1.89750 A49 1.88223 0.00030 -0.00134 -0.00187 -0.00214 1.88009 A50 2.00301 0.00067 -0.00716 0.00483 -0.00236 2.00065 D1 -1.03485 0.00024 0.00044 -0.00328 -0.00289 -1.03774 D2 3.13101 0.00037 -0.00036 -0.00357 -0.00404 3.12697 D3 0.98982 0.00050 -0.00050 -0.00264 -0.00324 0.98658 D4 2.10430 0.00023 -0.00719 -0.00463 -0.01186 2.09243 D5 -0.01303 0.00036 -0.00799 -0.00493 -0.01301 -0.02604 D6 -2.15422 0.00049 -0.00813 -0.00399 -0.01222 -2.16643 D7 -0.00176 -0.00015 -0.00319 0.00217 -0.00101 -0.00277 D8 3.13294 0.00009 -0.00295 -0.00523 -0.00799 3.12495 D9 -3.14072 -0.00014 0.00519 0.00363 0.00862 -3.13209 D10 -0.00602 0.00011 0.00543 -0.00377 0.00165 -0.00437 D11 -1.22294 -0.00033 0.00626 0.00303 0.00921 -1.21373 D12 0.99752 -0.00034 0.00526 -0.00032 0.00514 1.00267 D13 3.02160 -0.00023 0.00731 0.00026 0.00643 3.02803 D14 0.92199 -0.00022 0.00636 0.00321 0.00963 0.93162 D15 -3.14074 -0.00024 0.00535 -0.00014 0.00557 -3.13517 D16 -1.11666 -0.00013 0.00741 0.00045 0.00685 -1.10981 D17 3.03975 0.00002 0.00554 0.00050 0.00606 3.04582 D18 -1.02297 0.00001 0.00454 -0.00285 0.00200 -1.02097 D19 1.00111 0.00011 0.00659 -0.00227 0.00328 1.00439 D20 -0.93247 -0.00032 0.00409 0.00129 0.00536 -0.92711 D21 -3.04955 -0.00029 0.00398 0.00106 0.00513 -3.04442 D22 1.19704 -0.00022 0.00281 0.00285 0.00577 1.20281 D23 1.05224 0.00008 0.00128 0.00179 0.00278 1.05503 D24 -1.06484 0.00012 0.00117 0.00156 0.00255 -1.06228 D25 -3.10143 0.00019 0.00001 0.00335 0.00319 -3.09824 D26 -3.10617 -0.00006 0.00260 0.00077 0.00320 -3.10297 D27 1.05993 -0.00003 0.00249 0.00054 0.00298 1.06291 D28 -0.97666 0.00004 0.00132 0.00233 0.00361 -0.97305 D29 1.02836 -0.00009 0.00216 0.00091 0.00317 1.03153 D30 -2.10683 -0.00033 0.00181 0.00779 0.00968 -2.09715 D31 -3.13206 -0.00017 0.00350 0.00076 0.00436 -3.12770 D32 0.01593 -0.00040 0.00315 0.00763 0.01087 0.02680 D33 -0.99288 -0.00034 0.00414 -0.00076 0.00345 -0.98943 D34 2.15512 -0.00057 0.00379 0.00612 0.00995 2.16507 D35 -0.95619 0.00022 0.00345 -0.00306 0.00027 -0.95593 D36 1.26935 0.00033 0.00364 -0.00742 -0.00373 1.26562 D37 -2.97103 0.00021 0.00339 -0.00505 -0.00070 -2.97173 D38 -3.10611 0.00011 0.00293 -0.00292 -0.00024 -3.10635 D39 -0.88057 0.00022 0.00312 -0.00728 -0.00424 -0.88481 D40 1.16224 0.00010 0.00286 -0.00491 -0.00121 1.16103 D41 1.06037 -0.00003 0.00385 -0.00096 0.00267 1.06304 D42 -2.99728 0.00008 0.00404 -0.00532 -0.00133 -2.99861 D43 -0.95448 -0.00005 0.00378 -0.00295 0.00171 -0.95277 D44 3.07224 0.00022 -0.00001 0.00042 0.00031 3.07255 D45 -1.17262 0.00016 0.00106 -0.00103 -0.00007 -1.17269 D46 0.95479 0.00031 0.00019 -0.00065 -0.00045 0.95434 D47 1.07962 -0.00011 0.00170 0.00014 0.00200 1.08162 D48 3.11795 -0.00017 0.00278 -0.00130 0.00162 3.11957 D49 -1.03783 -0.00002 0.00191 -0.00092 0.00124 -1.03659 D50 -1.04154 0.00000 0.00121 0.00047 0.00171 -1.03983 D51 0.99679 -0.00006 0.00228 -0.00098 0.00133 0.99812 D52 3.12419 0.00009 0.00141 -0.00060 0.00095 3.12514 D53 -0.02777 0.00004 -0.00642 0.00271 -0.00375 -0.03152 D54 -2.24150 0.00014 -0.00797 0.00654 -0.00142 -2.24291 D55 2.02893 0.00028 -0.00976 0.00836 -0.00087 2.02806 D56 2.17146 0.00007 -0.00840 0.00120 -0.00722 2.16424 D57 -0.04226 0.00017 -0.00994 0.00502 -0.00489 -0.04715 D58 -2.05502 0.00031 -0.01174 0.00684 -0.00435 -2.05937 D59 -2.10282 0.00000 -0.00651 0.00065 -0.00623 -2.10905 D60 1.96664 0.00010 -0.00806 0.00447 -0.00390 1.96274 D61 -0.04612 0.00024 -0.00985 0.00629 -0.00336 -0.04947 D62 -2.06856 0.00012 -0.00524 0.02351 0.01866 -2.04989 D63 2.10858 0.00001 -0.00280 0.02061 0.01766 2.12623 D64 0.00036 -0.00007 -0.00394 0.02292 0.01917 0.01953 D65 2.13620 -0.00025 0.01886 -0.03147 -0.01291 2.12330 D66 0.07562 -0.00030 0.01960 -0.03316 -0.01367 0.06195 D67 -2.03084 -0.00041 0.01928 -0.03017 -0.01068 -2.04152 D68 -0.01554 0.00002 -0.00349 -0.00002 -0.00352 -0.01907 D69 2.08470 0.00000 -0.00289 -0.00090 -0.00385 2.08085 D70 -2.13538 -0.00004 -0.00260 -0.00123 -0.00390 -2.13928 D71 -2.11627 0.00005 -0.00357 -0.00045 -0.00398 -2.12024 D72 -0.01603 0.00002 -0.00297 -0.00133 -0.00430 -0.02033 D73 2.04708 -0.00001 -0.00268 -0.00167 -0.00436 2.04273 D74 2.10107 0.00011 -0.00375 -0.00063 -0.00433 2.09674 D75 -2.08188 0.00008 -0.00315 -0.00151 -0.00466 -2.08653 D76 -0.01877 0.00005 -0.00286 -0.00184 -0.00471 -0.02348 D77 0.04643 -0.00012 0.01615 -0.04414 -0.02821 0.01822 D78 2.10717 -0.00055 0.02119 -0.04278 -0.02229 2.08487 D79 -1.98916 -0.00024 0.01359 -0.04011 -0.02595 -2.01511 D80 -0.07784 0.00027 -0.02233 0.04827 0.02586 -0.05198 D81 -2.14514 0.00092 -0.02488 0.04654 0.02204 -2.12310 D82 1.95855 -0.00003 -0.01713 0.04188 0.02397 1.98253 Item Value Threshold Converged? Maximum Force 0.007769 0.000450 NO RMS Force 0.000703 0.000300 NO Maximum Displacement 0.031376 0.001800 NO RMS Displacement 0.007507 0.001200 NO Predicted change in Energy=-1.091237D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.884523 -0.154628 -0.190102 2 6 0 -1.374579 -0.250270 -0.286618 3 6 0 -2.295885 2.176543 -0.037319 4 6 0 -3.358304 1.095968 -0.063667 5 1 0 -3.478047 -1.053960 -0.236742 6 1 0 -4.398565 1.373643 0.004888 7 6 0 -0.999555 0.586431 -1.544438 8 1 0 -1.333992 0.092867 -2.477398 9 6 0 -1.526132 2.042508 -1.383058 10 1 0 -2.120975 2.393757 -2.246137 11 1 0 -2.710155 3.194878 0.081411 12 1 0 -1.004549 -1.288825 -0.375329 13 6 0 -1.313020 1.858964 1.119615 14 1 0 -0.491759 2.599185 1.106564 15 1 0 -1.832384 1.970074 2.087297 16 6 0 -0.756441 0.428569 0.961569 17 1 0 0.342859 0.451117 0.848141 18 1 0 -0.974167 -0.175304 1.859993 19 8 0 0.430382 0.701848 -1.662937 20 8 0 -0.351247 2.878371 -1.353020 21 6 0 0.823913 2.077298 -1.563493 22 1 0 1.482239 2.196942 -0.713890 23 1 0 1.263534 2.373670 -2.531200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516045 0.000000 3 C 2.409190 2.607753 0.000000 4 C 1.343297 2.407743 1.515609 0.000000 5 H 1.078537 2.252328 3.445783 2.160204 0.000000 6 H 2.160083 3.444787 2.251153 1.078863 2.607489 7 C 2.436493 1.556542 2.545650 2.831256 3.247133 8 H 2.774368 2.217860 3.349765 3.306078 3.306466 9 C 2.845309 2.545973 1.556117 2.448181 3.835639 10 H 3.362224 3.374566 2.226353 2.824609 4.214981 11 H 3.365014 3.713253 1.105768 2.201493 4.329377 12 H 2.203410 1.106070 3.713567 3.365195 2.488486 13 C 2.870459 2.535773 1.550928 2.483044 3.874554 14 H 3.871712 3.292373 2.177607 3.441829 4.905900 15 H 3.287538 3.282528 2.184367 2.778335 4.153811 16 C 2.489015 1.549480 2.534379 2.875104 3.322797 17 H 3.443961 2.174676 3.274768 3.865984 4.247534 18 H 2.802281 2.184924 3.298169 3.316732 3.381974 19 O 3.727115 2.461436 3.499984 4.131239 4.515828 20 O 4.119339 3.460176 2.450561 3.725827 5.146473 21 C 4.540946 3.446933 3.474506 4.550102 5.483785 22 H 4.987268 3.785871 3.838279 5.006575 5.949829 23 H 5.392533 4.345440 4.350605 5.392832 6.284566 6 7 8 9 10 6 H 0.000000 7 C 3.817510 0.000000 8 H 4.146533 1.107189 0.000000 9 C 3.259547 1.556756 2.244014 0.000000 10 H 3.360827 2.239731 2.442728 1.105495 0.000000 11 H 2.484649 3.517603 4.250153 2.207835 2.531087 12 H 4.330433 2.209848 2.536986 3.519283 4.278755 13 C 3.316436 2.968969 4.007248 2.518428 3.502439 14 H 4.240139 3.367024 4.453737 2.752824 3.733249 15 H 3.358191 3.974617 4.960720 3.484596 4.363650 16 C 3.882457 2.522716 3.503249 2.948644 4.001661 17 H 4.903390 2.746784 3.741575 3.317213 4.406687 18 H 4.191320 3.488702 4.360545 3.967461 4.977504 19 O 5.152832 1.439473 2.036472 2.388231 3.116425 20 O 4.526467 2.389547 3.160545 1.442194 2.040697 21 C 5.498111 2.355437 3.070789 2.357218 3.039493 22 H 5.981498 3.072923 3.932970 3.085762 3.920417 23 H 6.284199 3.047867 3.457181 3.034820 3.396552 11 12 13 14 15 11 H 0.000000 12 H 4.818848 0.000000 13 C 2.194202 3.498369 0.000000 14 H 2.515367 4.192325 1.105698 0.000000 15 H 2.508826 4.167765 1.103854 1.776202 0.000000 16 C 3.499163 2.190501 1.542980 2.191496 2.191154 17 H 4.175763 2.517893 2.190357 2.318958 2.928211 18 H 4.187498 2.497502 2.191171 2.915161 2.321821 19 O 4.372747 2.771234 3.481517 3.481432 4.559908 20 O 2.778888 4.329920 2.842204 2.479364 3.854161 21 C 4.055160 4.010710 3.437036 3.022013 4.516157 22 H 4.382299 4.295266 3.359976 2.715238 4.345669 23 H 4.826005 4.817245 4.498000 4.045397 5.574775 16 17 18 19 20 16 C 0.000000 17 H 1.105366 0.000000 18 H 1.104190 1.775050 0.000000 19 O 2.893313 2.525082 3.892710 0.000000 20 O 3.394559 3.349397 4.476206 2.333290 0.000000 21 C 3.404667 2.948196 4.475217 1.434092 1.437712 22 H 3.308472 2.605002 4.276255 2.059709 2.057791 23 H 4.479191 3.995473 5.548617 2.059858 2.061637 21 22 23 21 C 0.000000 22 H 1.081450 0.000000 23 H 1.103432 1.838935 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.009621 0.723012 -0.651661 2 6 0 0.790867 1.306925 0.035416 3 6 0 0.826365 -1.297780 -0.085531 4 6 0 2.026108 -0.618679 -0.715221 5 1 0 2.764184 1.384122 -1.047655 6 1 0 2.794949 -1.220087 -1.174719 7 6 0 -0.420965 0.802741 -0.801294 8 1 0 -0.453847 1.279524 -1.800025 9 6 0 -0.414638 -0.753231 -0.850304 10 1 0 -0.491668 -1.161771 -1.874647 11 1 0 0.870370 -2.401406 -0.138398 12 1 0 0.803982 2.411563 0.090122 13 6 0 0.729861 -0.834876 1.391556 14 1 0 -0.182021 -1.266255 1.844271 15 1 0 1.590033 -1.229384 1.959853 16 6 0 0.692588 0.706122 1.460289 17 1 0 -0.247574 1.050234 1.928817 18 1 0 1.520335 1.088104 2.083314 19 8 0 -1.658571 1.165780 -0.162062 20 8 0 -1.619123 -1.167148 -0.173688 21 6 0 -2.388892 -0.012990 0.203659 22 1 0 -2.528906 -0.024622 1.275944 23 1 0 -3.323769 -0.026534 -0.382330 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0055948 1.1792958 1.0714923 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 388.8721091074 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: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\2\at3815minexopdtex2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001918 0.000541 -0.000592 Ang= -0.24 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) = -0.112460922533 A.U. after 10 cycles NFock= 9 Conv=0.88D-08 -V/T= 0.9970 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 -0.001074107 0.001417355 0.000467283 2 6 0.000411587 0.000727892 -0.000824304 3 6 0.001189562 -0.000188970 -0.000537327 4 6 -0.000309021 -0.001745711 -0.001012038 5 1 0.000555522 -0.000202623 0.000862275 6 1 0.000413160 0.000286872 0.001081414 7 6 -0.002159635 -0.001076587 0.000637014 8 1 0.000932430 0.000024896 -0.000020189 9 6 -0.001527395 -0.000918301 0.001294123 10 1 -0.000186948 0.000799840 0.000301569 11 1 -0.000480516 0.000496007 -0.000795550 12 1 -0.000270580 -0.000457430 -0.001172676 13 6 -0.000928829 -0.000490984 0.000714806 14 1 0.000060916 0.000075987 0.000062187 15 1 0.000358360 0.000093783 -0.000311157 16 6 -0.000899234 -0.000145036 0.001162963 17 1 0.000305741 -0.000132507 0.000197459 18 1 0.000165282 0.000299179 -0.000499351 19 8 0.001104811 -0.002153545 -0.000918178 20 8 0.000322927 0.000935850 -0.001256640 21 6 -0.002084766 0.002256255 -0.006975118 22 1 0.004333701 0.000532855 0.007479933 23 1 -0.000232971 -0.000435077 0.000061501 ------------------------------------------------------------------- Cartesian Forces: Max 0.007479933 RMS 0.001596361 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008573414 RMS 0.000822177 Search for a local minimum. Step number 17 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 DE= 6.46D-05 DEPred=-1.09D-04 R=-5.92D-01 Trust test=-5.92D-01 RLast= 8.54D-02 DXMaxT set to 1.20D+00 ITU= -1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00067 0.00492 0.00656 0.00791 0.01509 Eigenvalues --- 0.02049 0.02127 0.02573 0.03307 0.03718 Eigenvalues --- 0.04132 0.04427 0.04528 0.05046 0.05104 Eigenvalues --- 0.05155 0.05222 0.05745 0.06621 0.06847 Eigenvalues --- 0.07518 0.07760 0.07805 0.07968 0.07992 Eigenvalues --- 0.08749 0.08953 0.09412 0.10068 0.10926 Eigenvalues --- 0.11411 0.11985 0.13692 0.15686 0.15988 Eigenvalues --- 0.16184 0.19131 0.19779 0.21308 0.25662 Eigenvalues --- 0.26041 0.26947 0.27209 0.27657 0.29009 Eigenvalues --- 0.29858 0.29915 0.30858 0.31440 0.31464 Eigenvalues --- 0.31527 0.31554 0.31573 0.31582 0.31583 Eigenvalues --- 0.31620 0.31731 0.31819 0.35392 0.39758 Eigenvalues --- 0.42146 0.55734 0.62047 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-1.89430391D-04. DidBck=T Rises=F RFO-DIIS coefs: -1.92989 0.00000 5.99639 -1.71223 -1.35427 Iteration 1 RMS(Cart)= 0.01170422 RMS(Int)= 0.00076684 Iteration 2 RMS(Cart)= 0.00011491 RMS(Int)= 0.00076153 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00076153 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86491 0.00030 0.00242 -0.00127 0.00130 2.86621 R2 2.53846 -0.00108 0.00358 -0.00484 -0.00077 2.53769 R3 2.03814 -0.00017 0.00094 -0.00084 0.00011 2.03825 R4 2.94144 -0.00019 -0.00404 0.00064 -0.00357 2.93787 R5 2.09017 0.00043 0.00078 0.00005 0.00082 2.09099 R6 2.92809 0.00038 0.00267 -0.00088 0.00175 2.92984 R7 2.86409 0.00045 0.00260 -0.00079 0.00208 2.86616 R8 2.94063 -0.00029 -0.00100 -0.00074 -0.00180 2.93883 R9 2.08960 0.00055 0.00017 0.00057 0.00074 2.09034 R10 2.93083 0.00002 0.00167 -0.00100 0.00062 2.93145 R11 2.03876 -0.00026 0.00021 -0.00057 -0.00036 2.03840 R12 2.09228 -0.00028 0.00067 -0.00050 0.00016 2.09245 R13 2.94184 0.00069 -0.00530 0.00088 -0.00456 2.93728 R14 2.72021 0.00208 0.01005 -0.00395 0.00589 2.72610 R15 2.08908 0.00012 -0.00229 0.00144 -0.00085 2.08824 R16 2.72535 0.00163 0.00534 -0.00342 0.00223 2.72758 R17 2.08947 0.00010 0.00069 -0.00048 0.00021 2.08967 R18 2.08598 -0.00043 -0.00337 0.00119 -0.00219 2.08380 R19 2.91581 -0.00032 0.00365 -0.00132 0.00218 2.91799 R20 2.08884 0.00028 -0.00014 0.00011 -0.00003 2.08881 R21 2.08662 -0.00060 -0.00302 0.00087 -0.00215 2.08446 R22 2.71004 0.00261 0.00695 -0.00124 0.00538 2.71542 R23 2.71688 0.00091 0.00558 -0.00458 0.00100 2.71788 R24 2.04364 0.00857 0.00354 0.00320 0.00674 2.05038 R25 2.08518 -0.00026 -0.00280 -0.00004 -0.00284 2.08234 A1 1.99985 0.00016 0.00088 -0.00027 0.00042 2.00027 A2 2.08602 -0.00058 -0.00343 -0.00004 -0.00352 2.08250 A3 2.19725 0.00042 0.00297 0.00021 0.00312 2.20037 A4 1.83123 0.00069 0.01053 -0.00054 0.00972 1.84095 A5 1.97963 -0.00002 -0.00345 0.00019 -0.00297 1.97666 A6 1.89484 -0.00089 -0.01297 0.00203 -0.01098 1.88386 A7 1.93833 -0.00049 -0.00618 -0.00010 -0.00620 1.93213 A8 1.89583 0.00033 0.00020 0.00072 0.00116 1.89698 A9 1.92039 0.00039 0.01145 -0.00213 0.00915 1.92954 A10 1.84451 0.00055 0.00778 -0.00091 0.00664 1.85115 A11 1.97778 0.00001 -0.00264 0.00048 -0.00193 1.97584 A12 1.88726 -0.00074 -0.00969 0.00167 -0.00806 1.87920 A13 1.93639 -0.00038 -0.00477 -0.00021 -0.00494 1.93145 A14 1.89019 0.00034 -0.00069 0.00161 0.00113 1.89132 A15 1.92400 0.00023 0.00969 -0.00245 0.00711 1.93110 A16 2.00222 0.00000 -0.00059 0.00005 -0.00062 2.00159 A17 2.19651 0.00046 0.00382 -0.00018 0.00353 2.20004 A18 2.08437 -0.00045 -0.00275 0.00004 -0.00283 2.08155 A19 1.94822 0.00012 0.00239 0.00011 0.00229 1.95050 A20 1.91506 -0.00028 0.00314 -0.00146 0.00171 1.91678 A21 1.92726 0.00018 -0.01191 0.00705 -0.00395 1.92331 A22 1.98464 0.00013 0.00628 -0.00129 0.00516 1.98980 A23 1.84049 -0.00025 -0.00236 -0.00351 -0.00540 1.83509 A24 1.84372 0.00012 0.00147 -0.00056 -0.00063 1.84309 A25 1.91509 -0.00004 0.00190 -0.00109 0.00076 1.91585 A26 1.96236 -0.00023 0.00148 -0.00196 -0.00066 1.96170 A27 1.91245 0.00029 -0.01486 0.00876 -0.00507 1.90738 A28 1.98041 0.00029 0.00821 -0.00154 0.00689 1.98730 A29 1.84284 -0.00003 0.00242 0.00000 0.00112 1.84395 A30 1.84467 -0.00026 -0.00024 -0.00355 -0.00362 1.84104 A31 1.90161 0.00005 -0.00058 0.00041 -0.00018 1.90143 A32 1.91257 0.00001 0.00252 -0.00105 0.00147 1.91404 A33 1.91986 0.00000 0.00089 -0.00086 0.00003 1.91988 A34 1.86756 -0.00008 0.00132 -0.00151 -0.00018 1.86738 A35 1.92995 -0.00014 -0.00311 0.00213 -0.00106 1.92889 A36 1.93138 0.00016 -0.00098 0.00085 -0.00007 1.93132 A37 1.92277 -0.00005 -0.00031 -0.00071 -0.00101 1.92176 A38 1.89971 0.00005 0.00198 -0.00034 0.00164 1.90135 A39 1.91471 0.00001 -0.00044 0.00024 -0.00021 1.91450 A40 1.92873 -0.00007 -0.00216 0.00188 -0.00037 1.92836 A41 1.93106 0.00015 -0.00126 0.00098 -0.00020 1.93086 A42 1.86580 -0.00009 0.00231 -0.00210 0.00022 1.86603 A43 1.92174 -0.00011 0.00554 0.00085 0.00065 1.92239 A44 1.91761 0.00064 0.00297 0.00346 0.00185 1.91946 A45 1.89679 -0.00060 -0.00118 0.00120 -0.00430 1.89249 A46 1.90459 -0.00016 -0.00712 0.00658 0.00019 1.90478 A47 1.88191 -0.00021 0.01141 -0.01051 0.00196 1.88387 A48 1.89750 -0.00024 -0.01231 0.00313 -0.00826 1.88924 A49 1.88009 0.00041 0.00922 -0.00644 0.00372 1.88381 A50 2.00065 0.00073 0.00055 0.00570 0.00622 2.00687 D1 -1.03774 0.00036 0.00878 -0.00183 0.00692 -1.03082 D2 3.12697 0.00051 0.01131 -0.00146 0.00977 3.13675 D3 0.98658 0.00067 0.00846 -0.00034 0.00802 0.99460 D4 2.09243 0.00036 0.03841 -0.01089 0.02750 2.11994 D5 -0.02604 0.00051 0.04094 -0.01052 0.03036 0.00432 D6 -2.16643 0.00067 0.03810 -0.00940 0.02860 -2.13783 D7 -0.00277 -0.00015 0.00223 -0.00018 0.00206 -0.00071 D8 3.12495 0.00008 0.02512 -0.00767 0.01766 -3.14058 D9 -3.13209 -0.00015 -0.02947 0.00955 -0.02010 3.13099 D10 -0.00437 0.00009 -0.00658 0.00206 -0.00450 -0.00887 D11 -1.21373 -0.00050 -0.02500 0.00360 -0.02148 -1.23521 D12 1.00267 -0.00046 -0.01269 0.00088 -0.01164 0.99103 D13 3.02803 -0.00037 -0.01609 0.00343 -0.01369 3.01434 D14 0.93162 -0.00037 -0.02598 0.00344 -0.02249 0.90913 D15 -3.13517 -0.00033 -0.01367 0.00071 -0.01265 3.13537 D16 -1.10981 -0.00024 -0.01708 0.00326 -0.01470 -1.12451 D17 3.04582 0.00002 -0.01549 0.00120 -0.01427 3.03154 D18 -1.02097 0.00007 -0.00318 -0.00152 -0.00443 -1.02541 D19 1.00439 0.00015 -0.00659 0.00103 -0.00649 0.99790 D20 -0.92711 -0.00049 -0.01394 0.00102 -0.01292 -0.94002 D21 -3.04442 -0.00041 -0.01233 -0.00064 -0.01287 -3.05729 D22 1.20281 -0.00033 -0.01600 0.00194 -0.01396 1.18885 D23 1.05503 0.00002 -0.00813 0.00180 -0.00658 1.04845 D24 -1.06228 0.00011 -0.00652 0.00014 -0.00654 -1.06882 D25 -3.09824 0.00019 -0.01019 0.00273 -0.00762 -3.10587 D26 -3.10297 -0.00013 -0.00847 0.00082 -0.00777 -3.11074 D27 1.06291 -0.00004 -0.00686 -0.00084 -0.00773 1.05517 D28 -0.97305 0.00004 -0.01053 0.00174 -0.00882 -0.98187 D29 1.03153 -0.00021 -0.00986 0.00252 -0.00726 1.02427 D30 -2.09715 -0.00043 -0.03134 0.00948 -0.02177 -2.11892 D31 -3.12770 -0.00031 -0.01204 0.00193 -0.01004 -3.13774 D32 0.02680 -0.00053 -0.03353 0.00889 -0.02455 0.00225 D33 -0.98943 -0.00054 -0.00842 0.00032 -0.00805 -0.99748 D34 2.16507 -0.00076 -0.02991 0.00729 -0.02256 2.14251 D35 -0.95593 0.00033 0.00140 -0.00173 -0.00043 -0.95636 D36 1.26562 0.00050 0.01492 -0.00613 0.00881 1.27443 D37 -2.97173 0.00022 0.00590 -0.00608 0.00066 -2.97107 D38 -3.10635 0.00019 0.00241 -0.00162 0.00058 -3.10577 D39 -0.88481 0.00037 0.01592 -0.00602 0.00983 -0.87498 D40 1.16103 0.00008 0.00691 -0.00597 0.00168 1.16271 D41 1.06304 -0.00008 -0.00619 0.00050 -0.00587 1.05716 D42 -2.99861 0.00009 0.00732 -0.00390 0.00337 -2.99523 D43 -0.95277 -0.00019 -0.00169 -0.00385 -0.00477 -0.95754 D44 3.07255 0.00032 -0.00225 0.00211 -0.00022 3.07233 D45 -1.17269 0.00027 0.00044 -0.00006 0.00029 -1.17240 D46 0.95434 0.00047 0.00142 -0.00023 0.00118 0.95552 D47 1.08162 -0.00012 -0.00608 0.00151 -0.00444 1.07718 D48 3.11957 -0.00018 -0.00340 -0.00066 -0.00393 3.11564 D49 -1.03659 0.00002 -0.00242 -0.00084 -0.00304 -1.03963 D50 -1.03983 -0.00001 -0.00573 0.00225 -0.00346 -1.04329 D51 0.99812 -0.00007 -0.00304 0.00008 -0.00295 0.99517 D52 3.12514 0.00013 -0.00206 -0.00010 -0.00205 3.12309 D53 -0.03152 0.00007 0.00771 0.00073 0.00840 -0.02312 D54 -2.24291 0.00018 -0.00211 0.00541 0.00330 -2.23961 D55 2.02806 0.00037 -0.00752 0.01048 0.00343 2.03149 D56 2.16424 0.00010 0.01809 -0.00127 0.01680 2.18104 D57 -0.04715 0.00021 0.00826 0.00341 0.01170 -0.03545 D58 -2.05937 0.00040 0.00286 0.00848 0.01183 -2.04753 D59 -2.10905 -0.00007 0.01939 -0.00653 0.01254 -2.09651 D60 1.96274 0.00004 0.00957 -0.00185 0.00744 1.97018 D61 -0.04947 0.00023 0.00416 0.00323 0.00757 -0.04190 D62 -2.04989 0.00009 -0.09252 0.06813 -0.02401 -2.07391 D63 2.12623 0.00000 -0.08758 0.06627 -0.02142 2.10481 D64 0.01953 -0.00008 -0.09435 0.06975 -0.02440 -0.00487 D65 2.12330 -0.00018 0.08282 -0.07156 0.01099 2.13428 D66 0.06195 -0.00027 0.08686 -0.07471 0.01204 0.07399 D67 -2.04152 -0.00045 0.07638 -0.07120 0.00536 -2.03615 D68 -0.01907 0.00003 0.00900 -0.00071 0.00828 -0.01079 D69 2.08085 0.00001 0.00986 -0.00039 0.00942 2.09027 D70 -2.13928 -0.00006 0.01058 -0.00119 0.00934 -2.12994 D71 -2.12024 0.00006 0.01116 -0.00203 0.00916 -2.11108 D72 -0.02033 0.00004 0.01202 -0.00170 0.01031 -0.01001 D73 2.04273 -0.00002 0.01274 -0.00250 0.01023 2.05296 D74 2.09674 0.00014 0.01209 -0.00203 0.01010 2.10683 D75 -2.08653 0.00013 0.01295 -0.00171 0.01125 -2.07529 D76 -0.02348 0.00006 0.01368 -0.00251 0.01116 -0.01231 D77 0.01822 -0.00010 0.15109 -0.11840 0.03248 0.05070 D78 2.08487 -0.00082 0.13104 -0.11018 0.02021 2.10509 D79 -2.01511 -0.00015 0.13458 -0.10577 0.02931 -1.98580 D80 -0.05198 0.00025 -0.14752 0.12029 -0.02726 -0.07923 D81 -2.12310 0.00092 -0.13066 0.10992 -0.02041 -2.14351 D82 1.98253 -0.00009 -0.12958 0.10506 -0.02522 1.95730 Item Value Threshold Converged? Maximum Force 0.008573 0.000450 NO RMS Force 0.000822 0.000300 NO Maximum Displacement 0.051009 0.001800 NO RMS Displacement 0.011689 0.001200 NO Predicted change in Energy=-1.634763D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.887341 -0.154531 -0.187083 2 6 0 -1.377471 -0.252077 -0.293188 3 6 0 -2.294577 2.176269 -0.042720 4 6 0 -3.359222 1.096140 -0.058623 5 1 0 -3.477822 -1.056836 -0.210375 6 1 0 -4.396742 1.377034 0.031880 7 6 0 -0.994365 0.587442 -1.544340 8 1 0 -1.310168 0.092469 -2.483132 9 6 0 -1.523601 2.040357 -1.386467 10 1 0 -2.115001 2.396945 -2.249148 11 1 0 -2.709486 3.195686 0.067875 12 1 0 -1.012836 -1.291973 -0.393240 13 6 0 -1.315609 1.855442 1.117059 14 1 0 -0.489530 2.590435 1.103253 15 1 0 -1.834167 1.971554 2.083267 16 6 0 -0.766087 0.420671 0.962746 17 1 0 0.334478 0.436755 0.861256 18 1 0 -0.997145 -0.182276 1.857054 19 8 0 0.439863 0.705718 -1.644694 20 8 0 -0.350372 2.880311 -1.349970 21 6 0 0.828971 2.086930 -1.569588 22 1 0 1.493079 2.223809 -0.722543 23 1 0 1.253798 2.373371 -2.545148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516734 0.000000 3 C 2.409324 2.607812 0.000000 4 C 1.342889 2.408329 1.516708 0.000000 5 H 1.078594 2.250771 3.446904 2.161574 0.000000 6 H 2.161464 3.446109 2.250209 1.078675 2.612820 7 C 2.444592 1.554652 2.543577 2.838781 3.263536 8 H 2.796485 2.217903 3.356619 3.329298 3.344406 9 C 2.848832 2.543985 1.555162 2.454429 3.846398 10 H 3.370260 3.374470 2.224695 2.835239 4.235857 11 H 3.364609 3.713718 1.106161 2.201420 4.330324 12 H 2.202282 1.106505 3.714085 3.364607 2.482918 13 C 2.865505 2.536584 1.551257 2.476918 3.862462 14 H 3.866433 3.289127 2.177839 3.437733 4.894700 15 H 3.283885 3.286433 2.184881 2.771251 4.139268 16 C 2.480461 1.550404 2.535620 2.867718 3.303445 17 H 3.439296 2.176695 3.279484 3.863210 4.232356 18 H 2.784260 2.184733 3.294724 3.299026 3.345575 19 O 3.732954 2.458991 3.493709 4.135347 4.529030 20 O 4.122959 3.461730 2.446326 3.728810 5.155652 21 C 4.554827 3.459557 3.477910 4.561321 5.502653 22 H 5.013113 3.815025 3.848475 5.025660 5.977860 23 H 5.394423 4.346018 4.346488 5.393893 6.293307 6 7 8 9 10 6 H 0.000000 7 C 3.831983 0.000000 8 H 4.183579 1.107276 0.000000 9 C 3.272101 1.554340 2.245550 0.000000 10 H 3.383733 2.242070 2.452165 1.105047 0.000000 11 H 2.481053 3.513376 4.253902 2.203683 2.521903 12 H 4.330721 2.203991 2.524428 3.514513 4.274024 13 C 3.301495 2.965479 4.008676 2.518947 3.501943 14 H 4.229242 3.358063 4.446958 2.751471 3.730709 15 H 3.335930 3.972476 4.965635 3.484284 4.362298 16 C 3.868178 2.522975 3.503971 2.952288 4.005183 17 H 4.894531 2.752349 3.742770 3.328101 4.417795 18 H 4.161726 3.487399 4.360124 3.967074 4.976231 19 O 5.162782 1.442591 2.035107 2.388123 3.122971 20 O 4.532380 2.389509 3.158691 1.443372 2.038647 21 C 5.511509 2.360859 3.064042 2.360148 3.037250 22 H 5.998015 3.088758 3.937065 3.094319 3.921575 23 H 6.289862 3.040624 3.432241 3.027769 3.381861 11 12 13 14 15 11 H 0.000000 12 H 4.819785 0.000000 13 C 2.199985 3.504126 0.000000 14 H 2.523201 4.193618 1.105808 0.000000 15 H 2.515251 4.178311 1.102697 1.775244 0.000000 16 C 3.504041 2.198348 1.544136 2.191826 2.191256 17 H 4.184121 2.525375 2.191095 2.318596 2.924370 18 H 4.188544 2.509082 2.191188 2.917844 2.321802 19 O 4.364772 2.768978 3.468549 3.459356 4.546564 20 O 2.770409 4.331530 2.840471 2.474207 3.848975 21 C 4.053555 4.024057 3.445416 3.022589 4.522054 22 H 4.385300 4.329986 3.377656 2.720052 4.359676 23 H 4.817853 4.816958 4.503539 4.049338 5.578460 16 17 18 19 20 16 C 0.000000 17 H 1.105352 0.000000 18 H 1.103050 1.774270 0.000000 19 O 2.886920 2.522545 3.887899 0.000000 20 O 3.401662 3.365934 4.481379 2.332422 0.000000 21 C 3.425397 2.979363 4.497319 1.436939 1.438241 22 H 3.345943 2.654117 4.317961 2.065001 2.054987 23 H 4.494251 4.024826 5.565740 2.062614 2.063686 21 22 23 21 C 0.000000 22 H 1.085017 0.000000 23 H 1.101927 1.844319 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.015683 0.709681 -0.657877 2 6 0 0.794592 1.306425 0.015409 3 6 0 0.818816 -1.299570 -0.078857 4 6 0 2.027528 -0.632270 -0.706656 5 1 0 2.782567 1.365804 -1.038344 6 1 0 2.802242 -1.244956 -1.140215 7 6 0 -0.422781 0.797636 -0.806832 8 1 0 -0.471382 1.273627 -1.805396 9 6 0 -0.419783 -0.756198 -0.846417 10 1 0 -0.502358 -1.177627 -1.864605 11 1 0 0.855509 -2.403983 -0.129023 12 1 0 0.810179 2.412352 0.047613 13 6 0 0.729256 -0.821680 1.394235 14 1 0 -0.186404 -1.239604 1.852184 15 1 0 1.585079 -1.217946 1.965620 16 6 0 0.705688 0.721325 1.448414 17 1 0 -0.226277 1.077531 1.924188 18 1 0 1.542791 1.101640 2.057790 19 8 0 -1.654638 1.166706 -0.153086 20 8 0 -1.622441 -1.165479 -0.161271 21 6 0 -2.399222 -0.010341 0.200398 22 1 0 -2.551128 -0.025856 1.274616 23 1 0 -3.322845 -0.020838 -0.400478 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0111983 1.1772587 1.0683018 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 388.7774891864 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: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\2\at3815minexopdtex2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.004192 -0.000700 0.001372 Ang= 0.51 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) = -0.112633228666 A.U. after 11 cycles NFock= 10 Conv=0.93D-08 -V/T= 0.9970 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 -0.000755713 0.000966585 0.000540590 2 6 -0.000061002 0.000511349 -0.000251311 3 6 0.000284348 -0.000692624 -0.000176479 4 6 0.000004277 -0.001042681 -0.001103700 5 1 0.000304066 0.000059072 0.000222233 6 1 0.000303687 0.000072928 0.000577204 7 6 -0.000362459 -0.000948564 -0.000206702 8 1 0.000340545 0.000236678 0.000131709 9 6 -0.001118694 0.000040661 0.001414133 10 1 -0.000442572 0.000304979 -0.000040657 11 1 -0.000172327 0.000303632 -0.000195382 12 1 -0.000009585 -0.000198614 -0.000327850 13 6 -0.000218961 -0.000375704 0.000157171 14 1 0.000050772 0.000066771 0.000040284 15 1 0.000072725 0.000144698 0.000066579 16 6 -0.000439620 0.000152606 0.000424806 17 1 0.000243734 -0.000085710 0.000027576 18 1 0.000106551 0.000002767 -0.000083989 19 8 0.001198597 -0.000593543 -0.000513721 20 8 0.000693986 0.000874319 -0.001552414 21 6 -0.003702818 0.000577028 -0.004717307 22 1 0.003704806 -0.000014131 0.005692091 23 1 -0.000024345 -0.000362502 -0.000124864 ------------------------------------------------------------------- Cartesian Forces: Max 0.005692091 RMS 0.001202219 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006709497 RMS 0.000588773 Search for a local minimum. Step number 18 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 DE= -1.72D-04 DEPred=-1.63D-04 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 1.32D-01 DXNew= 2.0182D+00 3.9475D-01 Trust test= 1.05D+00 RLast= 1.32D-01 DXMaxT set to 1.20D+00 ITU= 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- -0.00041 0.00461 0.00621 0.00764 0.01411 Eigenvalues --- 0.01530 0.02118 0.02581 0.03281 0.03640 Eigenvalues --- 0.04106 0.04412 0.04520 0.05019 0.05109 Eigenvalues --- 0.05165 0.05218 0.05747 0.06502 0.06843 Eigenvalues --- 0.07547 0.07698 0.07793 0.07965 0.07974 Eigenvalues --- 0.08754 0.08888 0.09349 0.09971 0.10945 Eigenvalues --- 0.11403 0.11984 0.13626 0.15628 0.15999 Eigenvalues --- 0.16159 0.18988 0.19363 0.21087 0.25335 Eigenvalues --- 0.25883 0.26996 0.27131 0.27597 0.28067 Eigenvalues --- 0.29852 0.29892 0.30934 0.31394 0.31463 Eigenvalues --- 0.31519 0.31542 0.31565 0.31570 0.31582 Eigenvalues --- 0.31587 0.31671 0.31871 0.34925 0.37769 Eigenvalues --- 0.41462 0.42099 0.60417 Use linear search instead of GDIIS. RFO step: Lambda=-1.22747668D-03 EMin=-4.11799035D-04 Quartic linear search produced a step of 0.28511. Iteration 1 RMS(Cart)= 0.05748556 RMS(Int)= 0.02540104 Iteration 2 RMS(Cart)= 0.03428455 RMS(Int)= 0.00342170 Iteration 3 RMS(Cart)= 0.00149686 RMS(Int)= 0.00314717 Iteration 4 RMS(Cart)= 0.00000152 RMS(Int)= 0.00314717 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00314717 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86621 0.00021 0.00037 0.00185 0.00293 2.86914 R2 2.53769 -0.00095 -0.00022 0.00172 0.00322 2.54091 R3 2.03825 -0.00022 0.00003 -0.00025 -0.00022 2.03802 R4 2.93787 -0.00001 -0.00102 0.00048 -0.00091 2.93696 R5 2.09099 0.00021 0.00023 0.00108 0.00132 2.09231 R6 2.92984 0.00017 0.00050 0.00066 0.00092 2.93076 R7 2.86616 0.00004 0.00059 0.00072 0.00203 2.86819 R8 2.93883 -0.00020 -0.00051 0.00021 -0.00066 2.93817 R9 2.09034 0.00032 0.00021 0.00159 0.00180 2.09214 R10 2.93145 0.00013 0.00018 0.00101 0.00099 2.93244 R11 2.03840 -0.00022 -0.00010 -0.00039 -0.00049 2.03791 R12 2.09245 -0.00031 0.00005 0.00009 0.00014 2.09259 R13 2.93728 0.00068 -0.00130 0.00211 0.00084 2.93812 R14 2.72610 0.00086 0.00168 -0.00335 -0.00104 2.72507 R15 2.08824 0.00037 -0.00024 0.00315 0.00291 2.09115 R16 2.72758 0.00114 0.00063 -0.00593 -0.00533 2.72225 R17 2.08967 0.00008 0.00006 -0.00163 -0.00157 2.08810 R18 2.08380 0.00004 -0.00062 0.00165 0.00103 2.08483 R19 2.91799 -0.00023 0.00062 0.00007 0.00006 2.91805 R20 2.08881 0.00024 -0.00001 -0.00141 -0.00141 2.08740 R21 2.08446 -0.00009 -0.00061 0.00122 0.00061 2.08507 R22 2.71542 0.00039 0.00153 -0.00414 -0.00329 2.71213 R23 2.71788 0.00033 0.00028 0.00056 -0.00026 2.71762 R24 2.05038 0.00671 0.00192 0.02129 0.02321 2.07359 R25 2.08234 0.00001 -0.00081 -0.00369 -0.00450 2.07784 A1 2.00027 0.00014 0.00012 -0.00086 -0.00097 1.99930 A2 2.08250 -0.00027 -0.00100 -0.00132 -0.00227 2.08023 A3 2.20037 0.00014 0.00089 0.00234 0.00328 2.20366 A4 1.84095 0.00022 0.00277 0.00483 0.00661 1.84756 A5 1.97666 0.00004 -0.00085 -0.00142 -0.00147 1.97519 A6 1.88386 -0.00032 -0.00313 -0.00724 -0.01051 1.87336 A7 1.93213 -0.00024 -0.00177 -0.00364 -0.00522 1.92691 A8 1.89698 0.00025 0.00033 0.00646 0.00754 1.90453 A9 1.92954 0.00006 0.00261 0.00141 0.00342 1.93295 A10 1.85115 0.00016 0.00189 -0.00191 -0.00104 1.85011 A11 1.97584 0.00004 -0.00055 -0.00142 -0.00119 1.97466 A12 1.87920 -0.00021 -0.00230 -0.00108 -0.00346 1.87574 A13 1.93145 -0.00018 -0.00141 -0.00247 -0.00369 1.92775 A14 1.89132 0.00019 0.00032 0.00720 0.00824 1.89957 A15 1.93110 0.00001 0.00203 0.00006 0.00149 1.93259 A16 2.00159 0.00005 -0.00018 -0.00187 -0.00233 1.99926 A17 2.20004 0.00016 0.00101 0.00272 0.00371 2.20376 A18 2.08155 -0.00021 -0.00081 -0.00088 -0.00168 2.07987 A19 1.95050 0.00017 0.00065 0.00038 0.00014 1.95064 A20 1.91678 -0.00031 0.00049 -0.00041 0.00025 1.91703 A21 1.92331 0.00005 -0.00113 0.02305 0.02571 1.94901 A22 1.98980 0.00000 0.00147 0.00074 0.00335 1.99316 A23 1.83509 -0.00012 -0.00154 -0.02300 -0.02324 1.81184 A24 1.84309 0.00024 -0.00018 -0.00029 -0.00611 1.83698 A25 1.91585 -0.00004 0.00022 -0.00188 -0.00143 1.91443 A26 1.96170 -0.00013 -0.00019 -0.00581 -0.00689 1.95482 A27 1.90738 0.00034 -0.00145 0.02796 0.03040 1.93778 A28 1.98730 0.00011 0.00196 0.00193 0.00509 1.99239 A29 1.84395 -0.00023 0.00032 0.00267 -0.00308 1.84087 A30 1.84104 -0.00004 -0.00103 -0.02332 -0.02290 1.81814 A31 1.90143 0.00002 -0.00005 0.00264 0.00250 1.90393 A32 1.91404 0.00000 0.00042 -0.00095 -0.00067 1.91338 A33 1.91988 -0.00001 0.00001 0.00039 0.00073 1.92062 A34 1.86738 -0.00006 -0.00005 -0.00615 -0.00615 1.86124 A35 1.92889 -0.00001 -0.00030 0.00502 0.00426 1.93314 A36 1.93132 0.00006 -0.00002 -0.00106 -0.00082 1.93050 A37 1.92176 -0.00007 -0.00029 -0.00215 -0.00215 1.91961 A38 1.90135 -0.00002 0.00047 0.00503 0.00540 1.90675 A39 1.91450 0.00003 -0.00006 -0.00202 -0.00217 1.91233 A40 1.92836 0.00009 -0.00011 0.00687 0.00634 1.93470 A41 1.93086 0.00003 -0.00006 -0.00107 -0.00091 1.92995 A42 1.86603 -0.00006 0.00006 -0.00667 -0.00655 1.85948 A43 1.92239 -0.00029 0.00018 0.00815 -0.01216 1.91023 A44 1.91946 -0.00007 0.00053 0.01238 -0.00930 1.91016 A45 1.89249 0.00039 -0.00123 0.00486 -0.01445 1.87804 A46 1.90478 -0.00077 0.00005 0.01310 0.01684 1.92162 A47 1.88387 -0.00049 0.00056 -0.02417 -0.01927 1.86461 A48 1.88924 0.00020 -0.00235 0.01430 0.01556 1.90481 A49 1.88381 0.00018 0.00106 -0.01879 -0.01326 1.87054 A50 2.00687 0.00051 0.00177 0.01032 0.01197 2.01884 D1 -1.03082 0.00005 0.00197 0.00697 0.00841 -1.02241 D2 3.13675 0.00017 0.00279 0.00906 0.01129 -3.13514 D3 0.99460 0.00029 0.00229 0.01341 0.01540 1.01000 D4 2.11994 0.00003 0.00784 -0.01029 -0.00262 2.11731 D5 0.00432 0.00015 0.00866 -0.00820 0.00026 0.00458 D6 -2.13783 0.00027 0.00816 -0.00384 0.00437 -2.13346 D7 -0.00071 -0.00015 0.00059 -0.00871 -0.00811 -0.00882 D8 -3.14058 0.00013 0.00503 0.01143 0.01689 -3.12369 D9 3.13099 -0.00013 -0.00573 0.00988 0.00380 3.13479 D10 -0.00887 0.00015 -0.00128 0.03002 0.02879 0.01992 D11 -1.23521 -0.00008 -0.00612 -0.00796 -0.01436 -1.24957 D12 0.99103 -0.00020 -0.00332 -0.00701 -0.00964 0.98139 D13 3.01434 -0.00007 -0.00390 0.00576 -0.00181 3.01253 D14 0.90913 -0.00003 -0.00641 -0.00874 -0.01500 0.89413 D15 3.13537 -0.00014 -0.00361 -0.00779 -0.01028 3.12509 D16 -1.12451 -0.00001 -0.00419 0.00499 -0.00245 -1.12696 D17 3.03154 0.00006 -0.00407 -0.00507 -0.00915 3.02239 D18 -1.02541 -0.00005 -0.00126 -0.00412 -0.00442 -1.02983 D19 0.99790 0.00008 -0.00185 0.00865 0.00341 1.00131 D20 -0.94002 -0.00008 -0.00368 -0.01146 -0.01518 -0.95520 D21 -3.05729 -0.00013 -0.00367 -0.02180 -0.02513 -3.08242 D22 1.18885 -0.00006 -0.00398 -0.01552 -0.01911 1.16974 D23 1.04845 0.00014 -0.00188 -0.00627 -0.00910 1.03935 D24 -1.06882 0.00008 -0.00186 -0.01661 -0.01905 -1.08787 D25 -3.10587 0.00015 -0.00217 -0.01034 -0.01303 -3.11890 D26 -3.11074 0.00004 -0.00222 -0.00570 -0.00848 -3.11923 D27 1.05517 -0.00001 -0.00220 -0.01604 -0.01844 1.03674 D28 -0.98187 0.00006 -0.00251 -0.00976 -0.01242 -0.99429 D29 1.02427 0.00011 -0.00207 0.00974 0.00821 1.03248 D30 -2.11892 -0.00015 -0.00621 -0.00892 -0.01486 -2.13378 D31 -3.13774 0.00002 -0.00286 0.00452 0.00222 -3.13553 D32 0.00225 -0.00024 -0.00700 -0.01414 -0.02086 -0.01861 D33 -0.99748 -0.00009 -0.00230 0.00290 0.00087 -0.99661 D34 2.14251 -0.00035 -0.00643 -0.01576 -0.02220 2.12031 D35 -0.95636 0.00006 -0.00012 -0.01001 -0.01095 -0.96731 D36 1.27443 0.00008 0.00251 -0.01345 -0.01063 1.26379 D37 -2.97107 0.00017 0.00019 -0.02794 -0.02390 -2.99496 D38 -3.10577 0.00002 0.00017 -0.00560 -0.00667 -3.11244 D39 -0.87498 0.00004 0.00280 -0.00904 -0.00636 -0.88134 D40 1.16271 0.00013 0.00048 -0.02353 -0.01962 1.14309 D41 1.05716 0.00000 -0.00167 -0.00879 -0.01154 1.04562 D42 -2.99523 0.00001 0.00096 -0.01223 -0.01123 -3.00646 D43 -0.95754 0.00010 -0.00136 -0.02672 -0.02449 -0.98203 D44 3.07233 0.00010 -0.00006 0.00697 0.00659 3.07892 D45 -1.17240 0.00004 0.00008 0.00054 0.00026 -1.17214 D46 0.95552 0.00010 0.00034 -0.00114 -0.00072 0.95480 D47 1.07718 -0.00008 -0.00127 0.00614 0.00546 1.08264 D48 3.11564 -0.00014 -0.00112 -0.00028 -0.00088 3.11476 D49 -1.03963 -0.00007 -0.00087 -0.00196 -0.00186 -1.04148 D50 -1.04329 0.00001 -0.00099 0.00451 0.00375 -1.03954 D51 0.99517 -0.00005 -0.00084 -0.00191 -0.00259 0.99258 D52 3.12309 0.00002 -0.00058 -0.00360 -0.00357 3.11952 D53 -0.02312 0.00001 0.00239 0.00930 0.01174 -0.01138 D54 -2.23961 0.00013 0.00094 0.01716 0.01821 -2.22141 D55 2.03149 0.00027 0.00098 0.04272 0.04516 2.07665 D56 2.18104 -0.00002 0.00479 0.01005 0.01474 2.19578 D57 -0.03545 0.00010 0.00334 0.01791 0.02120 -0.01425 D58 -2.04753 0.00024 0.00337 0.04348 0.04815 -1.99938 D59 -2.09651 -0.00001 0.00357 -0.01757 -0.01534 -2.11185 D60 1.97018 0.00010 0.00212 -0.00971 -0.00887 1.96131 D61 -0.04190 0.00024 0.00216 0.01585 0.01808 -0.02382 D62 -2.07391 0.00018 -0.00685 0.19700 0.19016 -1.88375 D63 2.10481 0.00002 -0.00611 0.19779 0.19035 2.29516 D64 -0.00487 -0.00004 -0.00696 0.20829 0.20037 0.19550 D65 2.13428 -0.00036 0.00313 -0.22061 -0.21754 1.91674 D66 0.07399 -0.00036 0.00343 -0.23395 -0.22976 -0.15577 D67 -2.03615 -0.00035 0.00153 -0.22599 -0.22309 -2.25925 D68 -0.01079 0.00002 0.00236 0.00712 0.00950 -0.00129 D69 2.09027 0.00001 0.00269 0.01642 0.01895 2.10922 D70 -2.12994 0.00000 0.00266 0.01179 0.01424 -2.11570 D71 -2.11108 0.00001 0.00261 0.00036 0.00316 -2.10792 D72 -0.01001 0.00000 0.00294 0.00966 0.01260 0.00259 D73 2.05296 0.00000 0.00292 0.00503 0.00789 2.06085 D74 2.10683 0.00005 0.00288 0.00549 0.00862 2.11545 D75 -2.07529 0.00004 0.00321 0.01479 0.01806 -2.05723 D76 -0.01231 0.00004 0.00318 0.01016 0.01335 0.00104 D77 0.05070 -0.00017 0.00926 -0.35939 -0.34828 -0.29758 D78 2.10509 -0.00014 0.00576 -0.33220 -0.32852 1.77657 D79 -1.98580 -0.00032 0.00836 -0.32685 -0.31564 -2.30144 D80 -0.07923 0.00033 -0.00777 0.36957 0.36033 0.28110 D81 -2.14351 0.00091 -0.00582 0.34333 0.33972 -1.80380 D82 1.95730 0.00005 -0.00719 0.33356 0.32370 2.28101 Item Value Threshold Converged? Maximum Force 0.006709 0.000450 NO RMS Force 0.000589 0.000300 NO Maximum Displacement 0.486205 0.001800 NO RMS Displacement 0.089407 0.001200 NO Predicted change in Energy=-1.074230D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.874630 -0.152485 -0.156982 2 6 0 -1.367729 -0.246128 -0.317185 3 6 0 -2.281494 2.181410 -0.064713 4 6 0 -3.346491 1.100470 -0.032976 5 1 0 -3.460437 -1.057983 -0.153312 6 1 0 -4.378016 1.382864 0.105535 7 6 0 -1.023514 0.580610 -1.587407 8 1 0 -1.355243 0.069737 -2.512171 9 6 0 -1.559659 2.031909 -1.433670 10 1 0 -2.192274 2.372482 -2.275304 11 1 0 -2.694684 3.202624 0.045266 12 1 0 -1.004792 -1.286707 -0.423814 13 6 0 -1.270356 1.872735 1.071221 14 1 0 -0.446556 2.608084 1.031360 15 1 0 -1.762097 2.001952 2.050323 16 6 0 -0.728200 0.434715 0.920843 17 1 0 0.370542 0.438657 0.807272 18 1 0 -0.948483 -0.159253 1.824232 19 8 0 0.401114 0.719100 -1.762743 20 8 0 -0.397244 2.880154 -1.500424 21 6 0 0.789804 2.068963 -1.468490 22 1 0 1.235791 2.123263 -0.467385 23 1 0 1.433295 2.402473 -2.295344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518284 0.000000 3 C 2.409853 2.606079 0.000000 4 C 1.344591 2.410311 1.517780 0.000000 5 H 1.078476 2.250643 3.448394 2.164805 0.000000 6 H 2.164806 3.448788 2.249904 1.078414 2.620436 7 C 2.451566 1.554170 2.542375 2.843014 3.268059 8 H 2.811554 2.217632 3.362612 3.342736 3.356756 9 C 2.851430 2.544175 1.554812 2.454035 3.847038 10 H 3.365762 3.372124 2.220626 2.824582 4.228377 11 H 3.366012 3.712960 1.107113 2.202277 4.333426 12 H 2.203169 1.107203 3.713053 3.366737 2.481064 13 C 2.860716 2.535100 1.551782 2.475072 3.858114 14 H 3.863734 3.288412 2.179547 3.437344 4.891521 15 H 3.278951 3.288538 2.185258 2.768232 4.135646 16 C 2.472584 1.550889 2.536728 2.865039 3.293490 17 H 3.436623 2.180578 3.291025 3.867861 4.223631 18 H 2.763204 2.183800 3.289944 3.284290 3.320890 19 O 3.750817 2.479941 3.495431 4.145127 4.545313 20 O 4.139949 3.480737 2.469799 3.744160 5.167861 21 C 4.481401 3.367506 3.378773 4.484151 5.438017 22 H 4.708602 3.523476 3.540737 4.715095 5.680979 23 H 5.445973 4.332890 4.338691 5.446088 6.364878 6 7 8 9 10 6 H 0.000000 7 C 3.842181 0.000000 8 H 4.208783 1.107350 0.000000 9 C 3.276210 1.554784 2.248348 0.000000 10 H 3.380119 2.247222 2.461577 1.106589 0.000000 11 H 2.479670 3.511892 4.260231 2.201388 2.515272 12 H 4.334220 2.200267 2.514755 3.512961 4.269402 13 C 3.290908 2.966282 4.012320 2.526562 3.506980 14 H 4.220746 3.361766 4.452587 2.765384 3.746607 15 H 3.317906 3.974770 4.971453 3.489998 4.362727 16 C 3.858092 2.529786 3.508844 2.964133 4.014201 17 H 4.892113 2.774533 3.759407 3.359457 4.450840 18 H 4.134458 3.491749 4.361455 3.973493 4.976232 19 O 5.174083 1.442043 2.016954 2.382517 3.118020 20 O 4.546156 2.384886 3.136852 1.440550 2.019976 21 C 5.445609 2.348927 3.112459 2.350013 3.104168 22 H 5.691332 2.956127 3.887361 2.959154 3.883595 23 H 6.369864 3.139470 3.642063 3.136491 3.625749 11 12 13 14 15 11 H 0.000000 12 H 4.819737 0.000000 13 C 2.202248 3.505386 0.000000 14 H 2.525855 4.195063 1.104977 0.000000 15 H 2.516264 4.184512 1.103243 1.770969 0.000000 16 C 3.506425 2.201795 1.544167 2.194327 2.191096 17 H 4.197116 2.526657 2.195176 2.329008 2.921852 18 H 4.185230 2.515558 2.190800 2.922110 2.320321 19 O 4.361279 2.791517 3.486551 3.477616 4.567785 20 O 2.787719 4.346371 2.896649 2.546838 3.904083 21 C 3.964631 3.946194 3.276110 2.840508 4.347267 22 H 4.108098 4.080442 2.951414 2.304686 3.916746 23 H 4.812371 4.801765 4.350186 3.826627 5.408860 16 17 18 19 20 16 C 0.000000 17 H 1.104603 0.000000 18 H 1.103374 1.769613 0.000000 19 O 2.925382 2.585452 3.931833 0.000000 20 O 3.457201 3.446138 4.538193 2.318694 0.000000 21 C 3.268641 2.830684 4.339194 1.435198 1.438101 22 H 2.938644 2.282828 3.902875 2.084781 2.075297 23 H 4.346032 3.822596 5.404277 2.045191 2.052060 21 22 23 21 C 0.000000 22 H 1.097299 0.000000 23 H 1.099544 1.859678 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.023933 0.688992 -0.640351 2 6 0 0.787856 1.304470 -0.009092 3 6 0 0.799377 -1.301240 -0.051429 4 6 0 2.026835 -0.655318 -0.667697 5 1 0 2.799258 1.336358 -1.018368 6 1 0 2.812451 -1.283773 -1.056066 7 6 0 -0.417359 0.786256 -0.842372 8 1 0 -0.452621 1.251629 -1.846567 9 6 0 -0.417031 -0.768428 -0.860071 10 1 0 -0.466467 -1.209761 -1.873640 11 1 0 0.828817 -2.407571 -0.080853 12 1 0 0.806374 2.411508 -0.004392 13 6 0 0.690178 -0.793392 1.410827 14 1 0 -0.232368 -1.197177 1.865625 15 1 0 1.533176 -1.186991 2.003769 16 6 0 0.682256 0.750554 1.435652 17 1 0 -0.242262 1.131477 1.905027 18 1 0 1.522166 1.133016 2.040390 19 8 0 -1.676425 1.158553 -0.246021 20 8 0 -1.658861 -1.160073 -0.243906 21 6 0 -2.297503 -0.003214 0.323498 22 1 0 -2.155770 -0.011455 1.411574 23 1 0 -3.341720 -0.007168 -0.020873 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9972659 1.1872697 1.0827324 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 389.3122058322 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: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\2\at3815minexopdtex2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999961 0.008629 0.000789 0.001816 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) = -0.113563556726 A.U. after 13 cycles NFock= 12 Conv=0.68D-08 -V/T= 0.9970 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 -0.000811009 0.002996958 -0.001452774 2 6 -0.000579768 0.000309990 0.000472228 3 6 -0.000133489 -0.000760715 0.000111554 4 6 0.001677674 -0.002744053 0.000612335 5 1 0.000171252 0.000307486 0.000548771 6 1 0.000222018 -0.000190730 -0.000288409 7 6 -0.000925056 -0.001961461 -0.000471330 8 1 -0.000312695 0.000009312 0.000132256 9 6 -0.002864266 0.000340529 0.001055043 10 1 -0.000355104 -0.000103893 0.000062303 11 1 0.000057018 -0.000114783 0.000064737 12 1 -0.000068075 0.000088373 0.000131352 13 6 -0.000308823 0.000083638 -0.000139777 14 1 -0.000053954 0.000183764 0.000216107 15 1 -0.000059206 -0.000009588 -0.000055024 16 6 -0.000263241 -0.000114994 -0.000025852 17 1 0.000113946 -0.000106475 0.000052187 18 1 -0.000052537 -0.000031353 0.000034409 19 8 0.000310537 -0.001112717 0.000379524 20 8 0.000964823 0.001022172 -0.001008266 21 6 0.001926048 0.001974204 -0.001214292 22 1 0.000418601 -0.000625329 0.000708510 23 1 0.000925305 0.000559666 0.000074405 ------------------------------------------------------------------- Cartesian Forces: Max 0.002996958 RMS 0.000893739 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003107405 RMS 0.000530486 Search for a local minimum. Step number 19 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 18 19 DE= -9.30D-04 DEPred=-1.07D-03 R= 8.66D-01 TightC=F SS= 1.41D+00 RLast= 9.81D-01 DXNew= 2.0182D+00 2.9438D+00 Trust test= 8.66D-01 RLast= 9.81D-01 DXMaxT set to 2.02D+00 ITU= 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.01239 0.00151 0.00518 0.00658 0.00887 Eigenvalues --- 0.01552 0.02110 0.02573 0.02820 0.03378 Eigenvalues --- 0.04073 0.04081 0.04443 0.04548 0.05057 Eigenvalues --- 0.05133 0.05194 0.05235 0.05739 0.06840 Eigenvalues --- 0.07476 0.07569 0.07801 0.07959 0.07971 Eigenvalues --- 0.08509 0.08871 0.09225 0.10008 0.10620 Eigenvalues --- 0.11329 0.11875 0.12840 0.14528 0.15786 Eigenvalues --- 0.15996 0.16318 0.19015 0.20780 0.23958 Eigenvalues --- 0.25777 0.26107 0.26850 0.27201 0.27737 Eigenvalues --- 0.29162 0.29861 0.30101 0.30667 0.31417 Eigenvalues --- 0.31463 0.31527 0.31556 0.31566 0.31582 Eigenvalues --- 0.31583 0.31624 0.31812 0.31933 0.35190 Eigenvalues --- 0.40312 0.43575 0.60243 RFO step: Lambda=-1.24782606D-02 EMin=-1.23948231D-02 I= 1 Eig= -1.24D-02 Dot1= -6.07D-04 I= 1 Stepn= -6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 6.07D-04. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -1.52D-04. Quartic linear search produced a step of 0.03401. Iteration 1 RMS(Cart)= 0.05455252 RMS(Int)= 0.00301576 Iteration 2 RMS(Cart)= 0.00275860 RMS(Int)= 0.00079383 Iteration 3 RMS(Cart)= 0.00000960 RMS(Int)= 0.00079379 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00079379 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86914 -0.00059 0.00010 0.02285 0.02288 2.89202 R2 2.54091 -0.00311 0.00011 -0.04308 -0.04213 2.49878 R3 2.03802 -0.00035 -0.00001 -0.01326 -0.01327 2.02476 R4 2.93696 -0.00006 -0.00003 -0.01641 -0.01712 2.91983 R5 2.09231 -0.00012 0.00004 0.00761 0.00765 2.09996 R6 2.93076 -0.00014 0.00003 0.01903 0.01923 2.94998 R7 2.86819 -0.00048 0.00007 0.01714 0.01795 2.88614 R8 2.93817 -0.00003 -0.00002 -0.00815 -0.00810 2.93007 R9 2.09214 -0.00012 0.00006 0.01082 0.01088 2.10302 R10 2.93244 -0.00035 0.00003 0.00621 0.00614 2.93858 R11 2.03791 -0.00030 -0.00002 -0.01558 -0.01560 2.02231 R12 2.09259 -0.00002 0.00000 -0.01250 -0.01249 2.08010 R13 2.93812 0.00079 0.00003 0.01264 0.01153 2.94965 R14 2.72507 0.00183 -0.00004 0.04159 0.04189 2.76695 R15 2.09115 0.00012 0.00010 0.01295 0.01305 2.10420 R16 2.72225 0.00291 -0.00018 0.04391 0.04327 2.76552 R17 2.08810 0.00007 -0.00005 -0.00152 -0.00157 2.08653 R18 2.08483 -0.00002 0.00004 -0.00686 -0.00682 2.07800 R19 2.91805 -0.00005 0.00000 -0.00359 -0.00350 2.91455 R20 2.08740 0.00011 -0.00005 0.00199 0.00194 2.08934 R21 2.08507 0.00006 0.00002 -0.01053 -0.01051 2.07457 R22 2.71213 0.00205 -0.00011 0.01419 0.01446 2.72659 R23 2.71762 0.00147 -0.00001 0.03558 0.03556 2.75317 R24 2.07359 0.00079 0.00079 0.22551 0.22630 2.29989 R25 2.07784 0.00066 -0.00015 -0.03363 -0.03379 2.04405 A1 1.99930 0.00042 -0.00003 0.00141 0.00073 2.00003 A2 2.08023 -0.00012 -0.00008 -0.03097 -0.03161 2.04862 A3 2.20366 -0.00030 0.00011 0.02967 0.02912 2.23278 A4 1.84756 -0.00039 0.00022 0.04559 0.04671 1.89427 A5 1.97519 0.00023 -0.00005 -0.00437 -0.00364 1.97155 A6 1.87336 -0.00022 -0.00036 -0.05849 -0.06011 1.81324 A7 1.92691 -0.00018 -0.00018 -0.03892 -0.03968 1.88722 A8 1.90453 0.00077 0.00026 0.03413 0.03530 1.93983 A9 1.93295 -0.00018 0.00012 0.02401 0.02411 1.95707 A10 1.85011 -0.00037 -0.00004 0.01933 0.02006 1.87016 A11 1.97466 0.00029 -0.00004 -0.00718 -0.00692 1.96774 A12 1.87574 -0.00027 -0.00012 -0.03671 -0.03785 1.83790 A13 1.92775 -0.00017 -0.00013 -0.02905 -0.03012 1.89764 A14 1.89957 0.00080 0.00028 0.03814 0.03910 1.93866 A15 1.93259 -0.00025 0.00005 0.01732 0.01763 1.95021 A16 1.99926 0.00046 -0.00008 -0.00603 -0.00721 1.99206 A17 2.20376 -0.00036 0.00013 0.03145 0.02910 2.23285 A18 2.07987 -0.00009 -0.00006 -0.02792 -0.02979 2.05008 A19 1.95064 -0.00015 0.00000 0.00621 0.00642 1.95706 A20 1.91703 -0.00040 0.00001 -0.01378 -0.01423 1.90280 A21 1.94901 0.00055 0.00087 0.03271 0.03406 1.98308 A22 1.99316 0.00018 0.00011 0.02440 0.02483 2.01799 A23 1.81184 0.00001 -0.00079 -0.05405 -0.05445 1.75739 A24 1.83698 -0.00013 -0.00021 0.00454 0.00371 1.84069 A25 1.91443 -0.00034 -0.00005 -0.00143 -0.00178 1.91265 A26 1.95482 -0.00015 -0.00023 -0.04566 -0.04533 1.90948 A27 1.93778 0.00075 0.00103 0.08108 0.08327 2.02105 A28 1.99239 0.00014 0.00017 0.03710 0.03733 2.02972 A29 1.84087 -0.00033 -0.00010 -0.00761 -0.01043 1.83044 A30 1.81814 -0.00003 -0.00078 -0.05902 -0.05812 1.76003 A31 1.90393 0.00009 0.00009 0.00066 0.00103 1.90496 A32 1.91338 -0.00001 -0.00002 0.01039 0.01042 1.92379 A33 1.92062 -0.00021 0.00002 -0.00707 -0.00772 1.91290 A34 1.86124 -0.00009 -0.00021 -0.01298 -0.01325 1.84799 A35 1.93314 0.00026 0.00014 -0.00521 -0.00476 1.92839 A36 1.93050 -0.00003 -0.00003 0.01419 0.01421 1.94471 A37 1.91961 -0.00017 -0.00007 -0.00859 -0.00899 1.91062 A38 1.90675 0.00006 0.00018 0.00506 0.00520 1.91194 A39 1.91233 0.00001 -0.00007 0.00127 0.00147 1.91380 A40 1.93470 0.00021 0.00022 0.00131 0.00197 1.93667 A41 1.92995 -0.00007 -0.00003 0.01126 0.01099 1.94094 A42 1.85948 -0.00005 -0.00022 -0.01023 -0.01051 1.84897 A43 1.91023 0.00102 -0.00041 -0.00331 -0.00570 1.90453 A44 1.91016 0.00081 -0.00032 -0.01005 -0.01359 1.89657 A45 1.87804 -0.00125 -0.00049 -0.00993 -0.01356 1.86448 A46 1.92162 -0.00058 0.00057 0.00126 0.00133 1.92295 A47 1.86461 0.00097 -0.00066 -0.08897 -0.09073 1.77388 A48 1.90481 0.00053 0.00053 0.07874 0.07922 1.98403 A49 1.87054 0.00063 -0.00045 -0.03039 -0.03302 1.83752 A50 2.01884 -0.00036 0.00041 0.04266 0.04202 2.06086 D1 -1.02241 -0.00063 0.00029 0.03471 0.03557 -0.98685 D2 -3.13514 -0.00028 0.00038 0.05486 0.05566 -3.07949 D3 1.01000 -0.00004 0.00052 0.06864 0.06870 1.07870 D4 2.11731 -0.00021 -0.00009 0.09608 0.09598 2.21329 D5 0.00458 0.00014 0.00001 0.11622 0.11607 0.12065 D6 -2.13346 0.00038 0.00015 0.13001 0.12911 -2.00434 D7 -0.00882 0.00019 -0.00028 -0.03143 -0.03152 -0.04035 D8 -3.12369 0.00011 0.00057 0.08055 0.08387 -3.03982 D9 3.13479 -0.00026 0.00013 -0.09779 -0.09947 3.03533 D10 0.01992 -0.00034 0.00098 0.01419 0.01593 0.03585 D11 -1.24957 0.00016 -0.00049 -0.06214 -0.06247 -1.31204 D12 0.98139 -0.00003 -0.00033 -0.03595 -0.03591 0.94548 D13 3.01253 -0.00010 -0.00006 -0.01932 -0.01983 2.99270 D14 0.89413 0.00009 -0.00051 -0.06140 -0.06170 0.83243 D15 3.12509 -0.00010 -0.00035 -0.03521 -0.03514 3.08995 D16 -1.12696 -0.00017 -0.00008 -0.01858 -0.01906 -1.14602 D17 3.02239 0.00025 -0.00031 -0.03410 -0.03481 2.98758 D18 -1.02983 0.00006 -0.00015 -0.00792 -0.00825 -1.03808 D19 1.00131 -0.00001 0.00012 0.00871 0.00783 1.00914 D20 -0.95520 0.00026 -0.00052 -0.04661 -0.04636 -1.00157 D21 -3.08242 0.00006 -0.00085 -0.04602 -0.04641 -3.12883 D22 1.16974 0.00008 -0.00065 -0.03732 -0.03755 1.13218 D23 1.03935 0.00007 -0.00031 -0.00672 -0.00702 1.03233 D24 -1.08787 -0.00012 -0.00065 -0.00613 -0.00706 -1.09494 D25 -3.11890 -0.00011 -0.00044 0.00257 0.00179 -3.11711 D26 -3.11923 0.00024 -0.00029 -0.01732 -0.01695 -3.13618 D27 1.03674 0.00005 -0.00063 -0.01673 -0.01699 1.01974 D28 -0.99429 0.00006 -0.00042 -0.00803 -0.00814 -1.00243 D29 1.03248 0.00030 0.00028 0.01098 0.01122 1.04371 D30 -2.13378 0.00037 -0.00051 -0.09145 -0.09034 -2.22412 D31 -3.13553 0.00001 0.00008 -0.01627 -0.01680 3.13085 D32 -0.01861 0.00008 -0.00071 -0.11871 -0.11837 -0.13698 D33 -0.99661 -0.00031 0.00003 -0.02499 -0.02506 -1.02166 D34 2.12031 -0.00024 -0.00075 -0.12743 -0.12662 1.99369 D35 -0.96731 0.00012 -0.00037 -0.00955 -0.01012 -0.97743 D36 1.26379 -0.00007 -0.00036 0.00340 0.00323 1.26703 D37 -2.99496 0.00028 -0.00081 -0.04704 -0.04784 -3.04280 D38 -3.11244 0.00010 -0.00023 0.00394 0.00344 -3.10900 D39 -0.88134 -0.00009 -0.00022 0.01690 0.01680 -0.86454 D40 1.14309 0.00026 -0.00067 -0.03354 -0.03427 1.10881 D41 1.04562 0.00000 -0.00039 -0.02396 -0.02433 1.02129 D42 -3.00646 -0.00019 -0.00038 -0.01100 -0.01098 -3.01744 D43 -0.98203 0.00016 -0.00083 -0.06144 -0.06205 -1.04408 D44 3.07892 -0.00001 0.00022 0.02198 0.02211 3.10103 D45 -1.17214 -0.00007 0.00001 0.01261 0.01262 -1.15952 D46 0.95480 -0.00025 -0.00002 0.03248 0.03216 0.98696 D47 1.08264 0.00017 0.00019 -0.00071 -0.00038 1.08225 D48 3.11476 0.00010 -0.00003 -0.01007 -0.00987 3.10489 D49 -1.04148 -0.00008 -0.00006 0.00979 0.00967 -1.03182 D50 -1.03954 0.00002 0.00013 -0.00052 -0.00065 -1.04020 D51 0.99258 -0.00005 -0.00009 -0.00988 -0.01014 0.98245 D52 3.11952 -0.00023 -0.00012 0.00998 0.00940 3.12892 D53 -0.01138 0.00002 0.00040 0.02349 0.02372 0.01234 D54 -2.22141 0.00038 0.00062 0.05715 0.05746 -2.16395 D55 2.07665 0.00055 0.00154 0.11436 0.11599 2.19264 D56 2.19578 -0.00037 0.00050 0.03952 0.04002 2.23579 D57 -0.01425 -0.00001 0.00072 0.07318 0.07375 0.05950 D58 -1.99938 0.00015 0.00164 0.13039 0.13229 -1.86709 D59 -2.11185 -0.00035 -0.00052 -0.01068 -0.01128 -2.12313 D60 1.96131 0.00001 -0.00030 0.02299 0.02246 1.98376 D61 -0.02382 0.00017 0.00061 0.08019 0.08099 0.05717 D62 -1.88375 0.00001 0.00647 -0.01713 -0.01110 -1.89485 D63 2.29516 -0.00010 0.00647 -0.00878 -0.00239 2.29277 D64 0.19550 -0.00025 0.00681 -0.01348 -0.00736 0.18814 D65 1.91674 -0.00023 -0.00740 -0.08044 -0.08664 1.83010 D66 -0.15577 -0.00003 -0.00781 -0.11694 -0.12436 -0.28013 D67 -2.25925 -0.00003 -0.00759 -0.12777 -0.13567 -2.39491 D68 -0.00129 0.00001 0.00032 0.00827 0.00885 0.00756 D69 2.10922 0.00012 0.00064 0.00978 0.01069 2.11991 D70 -2.11570 0.00015 0.00048 0.00501 0.00582 -2.10987 D71 -2.10792 -0.00013 0.00011 0.01549 0.01562 -2.09230 D72 0.00259 -0.00002 0.00043 0.01699 0.01746 0.02005 D73 2.06085 0.00001 0.00027 0.01222 0.01260 2.07345 D74 2.11545 -0.00016 0.00029 0.02592 0.02616 2.14161 D75 -2.05723 -0.00005 0.00061 0.02742 0.02800 -2.02923 D76 0.00104 -0.00002 0.00045 0.02265 0.02314 0.02418 D77 -0.29758 0.00046 -0.01184 -0.05723 -0.06829 -0.36587 D78 1.77657 0.00002 -0.01117 0.03247 0.02045 1.79702 D79 -2.30144 -0.00015 -0.01073 0.02615 0.01422 -2.28722 D80 0.28110 -0.00039 0.01225 0.11219 0.12371 0.40481 D81 -1.80380 0.00073 0.01155 0.07229 0.08383 -1.71997 D82 2.28101 0.00043 0.01101 -0.01037 0.00041 2.28142 Item Value Threshold Converged? Maximum Force 0.003107 0.000450 NO RMS Force 0.000530 0.000300 NO Maximum Displacement 0.264631 0.001800 NO RMS Displacement 0.055357 0.001200 NO Predicted change in Energy=-3.319272D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.883383 -0.140434 -0.136750 2 6 0 -1.370126 -0.232279 -0.345839 3 6 0 -2.273611 2.174179 -0.078463 4 6 0 -3.350142 1.091982 -0.028341 5 1 0 -3.424213 -1.060362 -0.040552 6 1 0 -4.348287 1.399258 0.205171 7 6 0 -0.997056 0.588079 -1.600907 8 1 0 -1.273993 0.070492 -2.532055 9 6 0 -1.552072 2.038509 -1.444149 10 1 0 -2.224107 2.399817 -2.255130 11 1 0 -2.692539 3.201906 0.003754 12 1 0 -1.015742 -1.274724 -0.496174 13 6 0 -1.309912 1.849234 1.097893 14 1 0 -0.477388 2.574516 1.094927 15 1 0 -1.824700 1.985964 2.059917 16 6 0 -0.773652 0.411223 0.945303 17 1 0 0.330347 0.405006 0.885625 18 1 0 -1.031873 -0.203556 1.817405 19 8 0 0.446255 0.741126 -1.794139 20 8 0 -0.391521 2.908145 -1.640461 21 6 0 0.818488 2.106634 -1.513705 22 1 0 1.342287 2.182338 -0.417751 23 1 0 1.415586 2.352593 -2.381449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530393 0.000000 3 C 2.394296 2.584341 0.000000 4 C 1.322296 2.403110 1.527278 0.000000 5 H 1.071456 2.235665 3.433304 2.153653 0.000000 6 H 2.152558 3.440199 2.232763 1.070159 2.638943 7 C 2.496541 1.545109 2.542272 2.874699 3.323124 8 H 2.893460 2.209175 3.383024 3.409167 3.479923 9 C 2.868706 2.529005 1.550524 2.476586 3.883040 10 H 3.372693 3.361935 2.188891 2.817263 4.279889 11 H 3.350731 3.696568 1.112871 2.210260 4.324839 12 H 2.214472 1.111252 3.694814 3.357021 2.460544 13 C 2.821158 2.533907 1.555030 2.450381 3.772542 14 H 3.831031 3.278854 2.182551 3.422331 4.815125 15 H 3.235387 3.303771 2.193084 2.736239 4.031193 16 C 2.434365 1.561064 2.531005 2.837202 3.187938 17 H 3.416258 2.194138 3.292421 3.853994 4.135436 18 H 2.692731 2.189718 3.284791 3.234126 3.147922 19 O 3.822379 2.518795 3.520633 4.201639 4.615295 20 O 4.214779 3.534965 2.553588 3.827638 5.244614 21 C 4.544136 3.409466 3.409628 4.540187 5.495503 22 H 4.830169 3.632180 3.631791 4.833157 5.777275 23 H 5.452981 4.311086 4.352672 5.462455 6.368023 6 7 8 9 10 6 H 0.000000 7 C 3.892387 0.000000 8 H 4.325426 1.100740 0.000000 9 C 3.308733 1.560886 2.265824 0.000000 10 H 3.400932 2.283870 2.530842 1.113492 0.000000 11 H 2.455933 3.504524 4.271809 2.179582 2.442402 12 H 4.329888 2.165830 2.453796 3.487667 4.249274 13 C 3.198617 2.995315 4.042492 2.560555 3.518758 14 H 4.142072 3.388732 4.478807 2.808764 3.782119 15 H 3.186346 4.005086 5.005849 3.515049 4.353210 16 C 3.781802 2.562103 3.529654 2.993907 4.037462 17 H 4.831271 2.824598 3.790296 3.411697 4.513186 18 H 4.020810 3.508953 4.364806 3.991892 4.978405 19 O 5.236221 1.464209 1.988348 2.408113 3.177201 20 O 4.619426 2.398113 3.102576 1.463450 1.998647 21 C 5.490945 2.368504 3.092149 2.372558 3.145322 22 H 5.777879 3.068232 3.971789 3.074328 4.017764 23 H 6.389185 3.089272 3.530511 3.127966 3.642191 11 12 13 14 15 11 H 0.000000 12 H 4.806432 0.000000 13 C 2.222277 3.519475 0.000000 14 H 2.547778 4.199771 1.104146 0.000000 15 H 2.541548 4.221386 1.099633 1.758650 0.000000 16 C 3.515188 2.231341 1.542315 2.188606 2.197015 17 H 4.211672 2.557893 2.195747 2.324439 2.919352 18 H 4.200513 2.549571 2.192932 2.923545 2.341235 19 O 4.374915 2.808167 3.560319 3.544169 4.643340 20 O 2.843312 4.381260 3.076250 2.756996 4.073968 21 C 3.978644 3.979115 3.378874 2.950113 4.446547 22 H 4.182942 4.185419 3.072832 2.398586 4.025818 23 H 4.825683 4.756369 4.448318 3.964567 5.509955 16 17 18 19 20 16 C 0.000000 17 H 1.105629 0.000000 18 H 1.097813 1.759036 0.000000 19 O 3.016878 2.703247 4.015039 0.000000 20 O 3.614805 3.628761 4.695697 2.328402 0.000000 21 C 3.384679 2.981712 4.456132 1.442848 1.456917 22 H 3.077656 2.425226 4.040428 2.185042 2.242299 23 H 4.430458 3.955327 5.491296 1.970117 2.030600 21 22 23 21 C 0.000000 22 H 1.217051 0.000000 23 H 1.081666 1.972427 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.029297 0.629704 -0.719517 2 6 0 0.785150 1.289096 -0.120014 3 6 0 0.795394 -1.292516 -0.001739 4 6 0 2.022278 -0.692123 -0.685011 5 1 0 2.813473 1.275484 -1.060183 6 1 0 2.809562 -1.361658 -0.962766 7 6 0 -0.460832 0.746327 -0.855061 8 1 0 -0.572031 1.181841 -1.859845 9 6 0 -0.448988 -0.813276 -0.792921 10 1 0 -0.494252 -1.346194 -1.769556 11 1 0 0.807945 -2.405298 0.004679 12 1 0 0.790531 2.395871 -0.219519 13 6 0 0.801043 -0.708144 1.439300 14 1 0 -0.090029 -1.071278 1.980838 15 1 0 1.668458 -1.086287 1.999472 16 6 0 0.801586 0.832735 1.372764 17 1 0 -0.076924 1.251624 1.897327 18 1 0 1.681998 1.251717 1.877266 19 8 0 -1.726965 1.151873 -0.241588 20 8 0 -1.746125 -1.176358 -0.220828 21 6 0 -2.331812 0.007001 0.394996 22 1 0 -2.169353 0.062087 1.599897 23 1 0 -3.343362 0.055142 0.014930 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0015916 1.1465688 1.0492710 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 386.9345045958 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: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\2\at3815minexopdtex2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999550 0.025455 -0.015815 0.001547 Ang= 3.44 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) = -0.100586084165 A.U. after 13 cycles NFock= 12 Conv=0.38D-08 -V/T= 0.9973 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 0.015586694 -0.021556472 -0.008478062 2 6 0.000461411 -0.003435946 0.006515254 3 6 0.000753332 0.004200144 0.001655386 4 6 -0.000433489 0.025137052 0.005257574 5 1 -0.003736619 -0.002669452 -0.001353260 6 1 -0.005578109 -0.000059530 -0.002262804 7 6 0.006470877 0.008635420 -0.000270038 8 1 -0.005065628 -0.000499790 -0.002161764 9 6 0.006801698 0.002433594 -0.006993140 10 1 0.001384981 -0.004668485 -0.000326581 11 1 0.001243286 -0.002463850 0.002484321 12 1 -0.000586406 0.001180843 0.004074885 13 6 0.003142273 0.003625712 -0.005883173 14 1 0.000484475 0.000621801 -0.000411593 15 1 -0.001564013 -0.000777718 0.000748084 16 6 0.004051383 -0.001057415 -0.007921116 17 1 -0.000612131 0.000353042 -0.001013556 18 1 -0.001314193 -0.001259269 0.001794779 19 8 -0.013399002 0.003719820 0.014903813 20 8 0.004852609 -0.017564122 0.016760513 21 6 0.002992474 -0.001984657 0.029658366 22 1 -0.027150127 -0.001470607 -0.045214955 23 1 0.011214224 0.009559884 -0.001562933 ------------------------------------------------------------------- Cartesian Forces: Max 0.045214955 RMS 0.010037996 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.052492528 RMS 0.005774958 Search for a local minimum. Step number 20 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 20 19 ITU= 0 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.97616. Iteration 1 RMS(Cart)= 0.05371512 RMS(Int)= 0.00270638 Iteration 2 RMS(Cart)= 0.00282657 RMS(Int)= 0.00001807 Iteration 3 RMS(Cart)= 0.00000722 RMS(Int)= 0.00001732 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001732 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89202 -0.00572 -0.02234 0.00000 -0.02234 2.86969 R2 2.49878 0.02293 0.04113 0.00000 0.04111 2.53989 R3 2.02476 0.00406 0.01295 0.00000 0.01295 2.03771 R4 2.91983 -0.00195 0.01671 0.00000 0.01673 2.93656 R5 2.09996 -0.00185 -0.00747 0.00000 -0.00747 2.09249 R6 2.94998 -0.00462 -0.01877 0.00000 -0.01877 2.93121 R7 2.88614 -0.00321 -0.01752 0.00000 -0.01754 2.86860 R8 2.93007 -0.00405 0.00791 0.00000 0.00791 2.93797 R9 2.10302 -0.00256 -0.01062 0.00000 -0.01062 2.09240 R10 2.93858 -0.00258 -0.00599 0.00000 -0.00599 2.93259 R11 2.02231 0.00469 0.01523 0.00000 0.01523 2.03754 R12 2.08010 0.00334 0.01219 0.00000 0.01219 2.09229 R13 2.94965 -0.00713 -0.01125 0.00000 -0.01123 2.93842 R14 2.76695 -0.01264 -0.04089 0.00000 -0.04090 2.72606 R15 2.10420 -0.00211 -0.01273 0.00000 -0.01273 2.09146 R16 2.76552 -0.01374 -0.04224 0.00000 -0.04223 2.72329 R17 2.08653 0.00077 0.00153 0.00000 0.00153 2.08807 R18 2.07800 0.00129 0.00666 0.00000 0.00666 2.08466 R19 2.91455 0.00352 0.00342 0.00000 0.00341 2.91797 R20 2.08934 -0.00056 -0.00189 0.00000 -0.00189 2.08744 R21 2.07457 0.00244 0.01026 0.00000 0.01026 2.08482 R22 2.72659 -0.00390 -0.01411 0.00000 -0.01412 2.71247 R23 2.75317 -0.01749 -0.03471 0.00000 -0.03471 2.71846 R24 2.29989 -0.05249 -0.22091 0.00000 -0.22091 2.07899 R25 2.04405 0.00962 0.03298 0.00000 0.03298 2.07703 A1 2.00003 -0.00280 -0.00072 0.00000 -0.00070 1.99933 A2 2.04862 0.00307 0.03085 0.00000 0.03087 2.07949 A3 2.23278 -0.00032 -0.02843 0.00000 -0.02841 2.20437 A4 1.89427 -0.00260 -0.04559 0.00000 -0.04562 1.84865 A5 1.97155 -0.00165 0.00355 0.00000 0.00354 1.97509 A6 1.81324 0.00621 0.05868 0.00000 0.05871 1.87195 A7 1.88722 0.00439 0.03874 0.00000 0.03875 1.92597 A8 1.93983 -0.00602 -0.03446 0.00000 -0.03448 1.90535 A9 1.95707 -0.00074 -0.02354 0.00000 -0.02354 1.93353 A10 1.87016 -0.00166 -0.01958 0.00000 -0.01960 1.85057 A11 1.96774 -0.00111 0.00675 0.00000 0.00675 1.97449 A12 1.83790 0.00441 0.03694 0.00000 0.03697 1.87486 A13 1.89764 0.00298 0.02940 0.00000 0.02942 1.92706 A14 1.93866 -0.00489 -0.03816 0.00000 -0.03818 1.90048 A15 1.95021 0.00000 -0.01721 0.00000 -0.01721 1.93300 A16 1.99206 -0.00160 0.00703 0.00000 0.00706 1.99912 A17 2.23285 -0.00106 -0.02840 0.00000 -0.02835 2.20450 A18 2.05008 0.00280 0.02908 0.00000 0.02913 2.07920 A19 1.95706 -0.00037 -0.00627 0.00000 -0.00627 1.95079 A20 1.90280 0.00423 0.01389 0.00000 0.01390 1.91670 A21 1.98308 -0.00519 -0.03325 0.00000 -0.03326 1.94982 A22 2.01799 -0.00154 -0.02424 0.00000 -0.02425 1.99374 A23 1.75739 0.00436 0.05315 0.00000 0.05315 1.81054 A24 1.84069 -0.00216 -0.00362 0.00000 -0.00361 1.83708 A25 1.91265 0.00180 0.00174 0.00000 0.00174 1.91439 A26 1.90948 0.00213 0.04425 0.00000 0.04424 1.95372 A27 2.02105 -0.00707 -0.08128 0.00000 -0.08131 1.93974 A28 2.02972 -0.00203 -0.03644 0.00000 -0.03644 1.99328 A29 1.83044 0.00138 0.01019 0.00000 0.01024 1.84068 A30 1.76003 0.00321 0.05673 0.00000 0.05670 1.81672 A31 1.90496 -0.00080 -0.00101 0.00000 -0.00101 1.90395 A32 1.92379 -0.00028 -0.01017 0.00000 -0.01017 1.91362 A33 1.91290 0.00105 0.00754 0.00000 0.00755 1.92045 A34 1.84799 0.00063 0.01293 0.00000 0.01293 1.86092 A35 1.92839 0.00017 0.00464 0.00000 0.00464 1.93302 A36 1.94471 -0.00080 -0.01387 0.00000 -0.01388 1.93083 A37 1.91062 0.00127 0.00878 0.00000 0.00879 1.91940 A38 1.91194 -0.00039 -0.00507 0.00000 -0.00507 1.90687 A39 1.91380 -0.00083 -0.00144 0.00000 -0.00144 1.91236 A40 1.93667 -0.00081 -0.00193 0.00000 -0.00194 1.93474 A41 1.94094 0.00000 -0.01073 0.00000 -0.01072 1.93022 A42 1.84897 0.00070 0.01026 0.00000 0.01026 1.85923 A43 1.90453 0.00004 0.00556 0.00000 0.00559 1.91013 A44 1.89657 0.00184 0.01326 0.00000 0.01332 1.90989 A45 1.86448 0.00059 0.01324 0.00000 0.01330 1.87778 A46 1.92295 -0.00100 -0.00130 0.00000 -0.00129 1.92166 A47 1.77388 0.01078 0.08856 0.00000 0.08859 1.86247 A48 1.98403 -0.00756 -0.07733 0.00000 -0.07733 1.90670 A49 1.83752 0.00193 0.03223 0.00000 0.03229 1.86981 A50 2.06086 -0.00258 -0.04102 0.00000 -0.04100 2.01986 D1 -0.98685 0.00038 -0.03472 0.00000 -0.03473 -1.02158 D2 -3.07949 -0.00233 -0.05433 0.00000 -0.05434 -3.13383 D3 1.07870 -0.00456 -0.06706 0.00000 -0.06705 1.01165 D4 2.21329 0.00134 -0.09369 0.00000 -0.09369 2.11960 D5 0.12065 -0.00136 -0.11330 0.00000 -0.11330 0.00735 D6 -2.00434 -0.00359 -0.12603 0.00000 -0.12601 -2.13036 D7 -0.04035 0.00161 0.03077 0.00000 0.03077 -0.00957 D8 -3.03982 0.00019 -0.08187 0.00000 -0.08194 -3.12176 D9 3.03533 0.00064 0.09710 0.00000 0.09714 3.13247 D10 0.03585 -0.00077 -0.01555 0.00000 -0.01557 0.02028 D11 -1.31204 0.00147 0.06098 0.00000 0.06098 -1.25106 D12 0.94548 0.00256 0.03505 0.00000 0.03504 0.98053 D13 2.99270 -0.00051 0.01936 0.00000 0.01937 3.01207 D14 0.83243 0.00056 0.06023 0.00000 0.06023 0.89265 D15 3.08995 0.00165 0.03430 0.00000 0.03429 3.12424 D16 -1.14602 -0.00141 0.01861 0.00000 0.01862 -1.12740 D17 2.98758 -0.00127 0.03398 0.00000 0.03399 3.02157 D18 -1.03808 -0.00018 0.00805 0.00000 0.00806 -1.03002 D19 1.00914 -0.00324 -0.00764 0.00000 -0.00762 1.00152 D20 -1.00157 0.00073 0.04526 0.00000 0.04524 -0.95632 D21 -3.12883 0.00117 0.04530 0.00000 0.04529 -3.08354 D22 1.13218 0.00102 0.03666 0.00000 0.03665 1.16883 D23 1.03233 -0.00169 0.00685 0.00000 0.00685 1.03918 D24 -1.09494 -0.00125 0.00690 0.00000 0.00690 -1.08804 D25 -3.11711 -0.00140 -0.00175 0.00000 -0.00174 -3.11885 D26 -3.13618 -0.00082 0.01655 0.00000 0.01653 -3.11965 D27 1.01974 -0.00038 0.01659 0.00000 0.01658 1.03632 D28 -1.00243 -0.00053 0.00795 0.00000 0.00794 -0.99449 D29 1.04371 -0.00125 -0.01096 0.00000 -0.01096 1.03275 D30 -2.22412 -0.00029 0.08818 0.00000 0.08815 -2.13597 D31 3.13085 0.00068 0.01640 0.00000 0.01642 -3.13591 D32 -0.13698 0.00164 0.11555 0.00000 0.11552 -0.02145 D33 -1.02166 0.00297 0.02446 0.00000 0.02446 -0.99720 D34 1.99369 0.00393 0.12360 0.00000 0.12357 2.11726 D35 -0.97743 -0.00186 0.00988 0.00000 0.00988 -0.96754 D36 1.26703 -0.00160 -0.00316 0.00000 -0.00316 1.26387 D37 -3.04280 -0.00028 0.04670 0.00000 0.04670 -2.99610 D38 -3.10900 -0.00126 -0.00336 0.00000 -0.00336 -3.11236 D39 -0.86454 -0.00100 -0.01640 0.00000 -0.01640 -0.88094 D40 1.10881 0.00032 0.03345 0.00000 0.03346 1.14227 D41 1.02129 -0.00007 0.02375 0.00000 0.02375 1.04504 D42 -3.01744 0.00019 0.01071 0.00000 0.01071 -3.00673 D43 -1.04408 0.00151 0.06057 0.00000 0.06056 -0.98352 D44 3.10103 -0.00114 -0.02158 0.00000 -0.02158 3.07945 D45 -1.15952 -0.00101 -0.01232 0.00000 -0.01232 -1.17184 D46 0.98696 -0.00151 -0.03139 0.00000 -0.03139 0.95557 D47 1.08225 0.00073 0.00037 0.00000 0.00037 1.08262 D48 3.10489 0.00087 0.00963 0.00000 0.00963 3.11452 D49 -1.03182 0.00037 -0.00944 0.00000 -0.00944 -1.04125 D50 -1.04020 0.00037 0.00064 0.00000 0.00064 -1.03955 D51 0.98245 0.00050 0.00990 0.00000 0.00990 0.99234 D52 3.12892 0.00001 -0.00917 0.00000 -0.00916 3.11976 D53 0.01234 0.00027 -0.02315 0.00000 -0.02315 -0.01081 D54 -2.16395 -0.00257 -0.05609 0.00000 -0.05608 -2.22003 D55 2.19264 -0.00637 -0.11323 0.00000 -0.11323 2.07941 D56 2.23579 0.00221 -0.03906 0.00000 -0.03906 2.19673 D57 0.05950 -0.00063 -0.07200 0.00000 -0.07199 -0.01249 D58 -1.86709 -0.00443 -0.12914 0.00000 -0.12914 -1.99623 D59 -2.12313 0.00540 0.01101 0.00000 0.01101 -2.11212 D60 1.98376 0.00256 -0.02192 0.00000 -0.02192 1.96185 D61 0.05717 -0.00123 -0.07906 0.00000 -0.07906 -0.02189 D62 -1.89485 -0.00259 0.01084 0.00000 0.01084 -1.88400 D63 2.29277 -0.00238 0.00234 0.00000 0.00234 2.29511 D64 0.18814 -0.00174 0.00718 0.00000 0.00720 0.19534 D65 1.83010 0.00150 0.08458 0.00000 0.08455 1.91465 D66 -0.28013 0.00246 0.12140 0.00000 0.12139 -0.15874 D67 -2.39491 0.00281 0.13243 0.00000 0.13244 -2.26247 D68 0.00756 -0.00033 -0.00864 0.00000 -0.00864 -0.00108 D69 2.11991 -0.00050 -0.01043 0.00000 -0.01044 2.10947 D70 -2.10987 -0.00014 -0.00568 0.00000 -0.00569 -2.11557 D71 -2.09230 -0.00012 -0.01525 0.00000 -0.01525 -2.10755 D72 0.02005 -0.00029 -0.01704 0.00000 -0.01704 0.00300 D73 2.07345 0.00007 -0.01230 0.00000 -0.01230 2.06115 D74 2.14161 -0.00051 -0.02554 0.00000 -0.02554 2.11607 D75 -2.02923 -0.00067 -0.02733 0.00000 -0.02733 -2.05656 D76 0.02418 -0.00032 -0.02258 0.00000 -0.02258 0.00159 D77 -0.36587 0.00311 0.06666 0.00000 0.06665 -0.29922 D78 1.79702 -0.00641 -0.01996 0.00000 -0.01995 1.77707 D79 -2.28722 -0.00348 -0.01388 0.00000 -0.01385 -2.30107 D80 0.40481 -0.00385 -0.12077 0.00000 -0.12075 0.28406 D81 -1.71997 0.00173 -0.08183 0.00000 -0.08183 -1.80180 D82 2.28142 0.00915 -0.00040 0.00000 -0.00040 2.28102 Item Value Threshold Converged? Maximum Force 0.052493 0.000450 NO RMS Force 0.005775 0.000300 NO Maximum Displacement 0.258371 0.001800 NO RMS Displacement 0.054047 0.001200 NO Predicted change in Energy=-3.914365D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.874846 -0.152208 -0.156482 2 6 0 -1.367775 -0.245821 -0.317843 3 6 0 -2.281332 2.181244 -0.065045 4 6 0 -3.346576 1.100255 -0.032868 5 1 0 -3.459671 -1.058129 -0.150573 6 1 0 -4.377424 1.383233 0.107945 7 6 0 -1.022896 0.580768 -1.587728 8 1 0 -1.353324 0.069708 -2.512666 9 6 0 -1.559515 2.032056 -1.433929 10 1 0 -2.193104 2.373110 -2.274851 11 1 0 -2.694685 3.202610 0.044282 12 1 0 -1.005039 -1.286468 -0.425492 13 6 0 -1.271272 1.872207 1.071857 14 1 0 -0.447261 2.607334 1.032838 15 1 0 -1.763552 2.001609 2.050566 16 6 0 -0.729228 0.434196 0.921447 17 1 0 0.369668 0.437943 0.809136 18 1 0 -0.950396 -0.160272 1.824129 19 8 0 0.402175 0.719606 -1.763505 20 8 0 -0.397065 2.880943 -1.503737 21 6 0 0.790518 2.069831 -1.469592 22 1 0 1.238340 2.124600 -0.466202 23 1 0 1.432908 2.401294 -2.297558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518573 0.000000 3 C 2.409484 2.605597 0.000000 4 C 1.344050 2.410142 1.517998 0.000000 5 H 1.078308 2.250301 3.448092 2.164547 0.000000 6 H 2.164542 3.448638 2.249522 1.078217 2.620945 7 C 2.452638 1.553962 2.542390 2.843755 3.269444 8 H 2.813517 2.217434 3.363128 3.344320 3.359791 9 C 2.851837 2.543843 1.554708 2.454549 3.847965 10 H 3.365930 3.371921 2.219873 2.824384 4.229675 11 H 3.365645 3.712614 1.107250 2.202456 4.333252 12 H 2.203427 1.107299 3.712664 3.366511 2.480512 13 C 2.859810 2.535078 1.551860 2.474512 3.856201 14 H 3.862994 3.288188 2.179614 3.437011 4.889856 15 H 3.277950 3.288911 2.185446 2.767508 4.133258 16 C 2.471735 1.551130 2.536606 2.864413 3.291136 17 H 3.436214 2.180899 3.291063 3.867570 4.221743 18 H 2.761592 2.183934 3.289843 3.283145 3.316934 19 O 3.752525 2.480868 3.496049 4.146460 4.547058 20 O 4.141799 3.482137 2.471816 3.746187 5.169806 21 C 4.482923 3.368530 3.379560 4.485510 5.439490 22 H 4.711484 3.526009 3.542912 4.717893 5.683370 23 H 5.446220 4.332472 4.339137 5.446557 6.365098 6 7 8 9 10 6 H 0.000000 7 C 3.843451 0.000000 8 H 4.211666 1.107192 0.000000 9 C 3.277035 1.554944 2.248777 0.000000 10 H 3.380655 2.248114 2.463219 1.106753 0.000000 11 H 2.479072 3.511751 4.260553 2.200890 2.513569 12 H 4.334148 2.199473 2.513327 3.512405 4.268974 13 C 3.288829 2.966968 4.013046 2.527369 3.507296 14 H 4.219009 3.362394 4.453212 2.766404 3.747484 15 H 3.314889 3.975493 4.972284 3.490596 4.362540 16 C 3.856396 2.530551 3.509342 2.964849 4.014803 17 H 4.890821 2.775715 3.760142 3.360697 4.452375 18 H 4.131853 3.492158 4.361540 3.973948 4.976342 19 O 5.175644 1.442567 2.016281 2.383143 3.119459 20 O 4.547957 2.385273 3.136147 1.441101 2.019472 21 C 5.446803 2.349412 3.112002 2.350607 3.105225 22 H 5.693512 2.958789 3.889386 2.961934 3.886873 23 H 6.370467 3.138335 3.639458 3.136365 3.626193 11 12 13 14 15 11 H 0.000000 12 H 4.819483 0.000000 13 C 2.202723 3.505732 0.000000 14 H 2.526364 4.195180 1.104957 0.000000 15 H 2.516861 4.185409 1.103157 1.770677 0.000000 16 C 3.506645 2.202499 1.544121 2.194184 2.191237 17 H 4.197458 2.527394 2.195181 2.328878 2.921785 18 H 4.185616 2.516366 2.190855 2.922144 2.320824 19 O 4.361645 2.791928 3.488293 3.479165 4.569577 20 O 2.789066 4.347362 2.900943 2.551782 3.908143 21 C 3.965053 3.947013 3.278566 2.843090 4.349648 22 H 4.109914 4.082866 2.954231 2.306817 3.919261 23 H 4.812831 4.800813 4.352640 3.830016 5.411403 16 17 18 19 20 16 C 0.000000 17 H 1.104628 0.000000 18 H 1.103241 1.769362 0.000000 19 O 2.927542 2.588217 3.933796 0.000000 20 O 3.460986 3.450436 4.542010 2.318974 0.000000 21 C 3.271391 2.834214 4.341974 1.435375 1.438549 22 H 2.941830 2.286020 3.905998 2.087146 2.079203 23 H 4.348138 3.825803 5.406483 2.043453 2.051589 21 22 23 21 C 0.000000 22 H 1.100153 0.000000 23 H 1.099118 1.862332 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.024074 0.687663 -0.642333 2 6 0 0.787834 1.304226 -0.011757 3 6 0 0.799303 -1.301062 -0.050283 4 6 0 2.026727 -0.656136 -0.668197 5 1 0 2.799646 1.334959 -1.019487 6 1 0 2.812415 -1.285727 -1.054021 7 6 0 -0.418414 0.785313 -0.842718 8 1 0 -0.455534 1.249983 -1.846999 9 6 0 -0.417802 -0.769551 -0.858534 10 1 0 -0.467153 -1.213089 -1.871323 11 1 0 0.828383 -2.407560 -0.078879 12 1 0 0.806091 2.411372 -0.009531 13 6 0 0.692834 -0.791385 1.411622 14 1 0 -0.229017 -1.194308 1.868540 15 1 0 1.536460 -1.184565 2.003787 16 6 0 0.685110 0.752550 1.434308 17 1 0 -0.238398 1.134264 1.905085 18 1 0 1.526060 1.136002 2.036727 19 8 0 -1.677648 1.158369 -0.245927 20 8 0 -1.660953 -1.160544 -0.243334 21 6 0 -2.298355 -0.003013 0.325228 22 1 0 -2.156148 -0.009871 1.416129 23 1 0 -3.341858 -0.005694 -0.019961 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9972981 1.1862687 1.0819177 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 389.2521757064 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 Lowest energy guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\2\at3815minexopdtex2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000604 -0.000388 0.000028 Ang= 0.08 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999571 -0.024851 0.015427 -0.001519 Ang= -3.36 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) = -0.113571751583 A.U. after 8 cycles NFock= 7 Conv=0.58D-08 -V/T= 0.9970 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 -0.000421458 0.002435271 -0.001614142 2 6 -0.000552519 0.000241369 0.000607873 3 6 -0.000094021 -0.000650732 0.000141825 4 6 0.001634202 -0.002106520 0.000739391 5 1 0.000078992 0.000244444 0.000495927 6 1 0.000091407 -0.000192532 -0.000345606 7 6 -0.000729818 -0.001700549 -0.000458173 8 1 -0.000427885 0.000001154 0.000084410 9 6 -0.002594116 0.000392350 0.000893286 10 1 -0.000310968 -0.000214978 0.000059895 11 1 0.000088829 -0.000172783 0.000118587 12 1 -0.000079049 0.000122022 0.000222593 13 6 -0.000230574 0.000170090 -0.000288978 14 1 -0.000041856 0.000193603 0.000195881 15 1 -0.000094034 -0.000028472 -0.000035477 16 6 -0.000169829 -0.000143074 -0.000226141 17 1 0.000095018 -0.000095409 0.000023954 18 1 -0.000081615 -0.000058713 0.000077368 19 8 -0.000022958 -0.000975570 0.000736539 20 8 0.001064957 0.000524323 -0.000612394 21 6 0.001974515 0.001874937 -0.000308343 22 1 -0.000331661 -0.000627464 -0.000584677 23 1 0.001154441 0.000767233 0.000076404 ------------------------------------------------------------------- Cartesian Forces: Max 0.002594116 RMS 0.000796330 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002515095 RMS 0.000467731 Search for a local minimum. Step number 21 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 20 19 21 ITU= 0 0 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 ITU= 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00143 0.00506 0.00652 0.00835 0.01505 Eigenvalues --- 0.01769 0.02117 0.02572 0.03263 0.03647 Eigenvalues --- 0.04076 0.04419 0.04505 0.05026 0.05134 Eigenvalues --- 0.05166 0.05236 0.05735 0.06835 0.07224 Eigenvalues --- 0.07496 0.07799 0.07882 0.07964 0.07985 Eigenvalues --- 0.08559 0.08908 0.09342 0.10009 0.10650 Eigenvalues --- 0.11399 0.11967 0.13437 0.15470 0.15989 Eigenvalues --- 0.16300 0.19005 0.20616 0.22353 0.25218 Eigenvalues --- 0.25941 0.26849 0.26956 0.27205 0.27755 Eigenvalues --- 0.29850 0.30088 0.30608 0.31410 0.31462 Eigenvalues --- 0.31509 0.31551 0.31556 0.31581 0.31583 Eigenvalues --- 0.31606 0.31628 0.31814 0.35028 0.35308 Eigenvalues --- 0.40366 0.45398 0.60477 RFO step: Lambda=-2.53558547D-04 EMin= 1.43403480D-03 Quartic linear search produced a step of -0.00139. Iteration 1 RMS(Cart)= 0.01464446 RMS(Int)= 0.00030617 Iteration 2 RMS(Cart)= 0.00034401 RMS(Int)= 0.00008399 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00008399 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86969 -0.00071 0.00000 -0.00314 -0.00311 2.86657 R2 2.53989 -0.00252 0.00000 -0.00732 -0.00723 2.53265 R3 2.03771 -0.00025 0.00000 -0.00030 -0.00030 2.03741 R4 2.93656 -0.00013 0.00000 0.00082 0.00078 2.93734 R5 2.09249 -0.00016 0.00000 -0.00049 -0.00049 2.09200 R6 2.93121 -0.00026 0.00000 -0.00088 -0.00088 2.93033 R7 2.86860 -0.00055 0.00000 -0.00239 -0.00234 2.86626 R8 2.93797 -0.00016 0.00000 0.00096 0.00096 2.93893 R9 2.09240 -0.00018 0.00000 -0.00054 -0.00054 2.09186 R10 2.93259 -0.00042 0.00000 -0.00260 -0.00263 2.92997 R11 2.03754 -0.00018 0.00000 -0.00006 -0.00006 2.03748 R12 2.09229 0.00006 0.00000 0.00073 0.00073 2.09303 R13 2.93842 0.00057 0.00000 0.00523 0.00519 2.94361 R14 2.72606 0.00145 0.00000 0.00042 0.00043 2.72649 R15 2.09146 0.00007 0.00000 0.00131 0.00131 2.09277 R16 2.72329 0.00248 0.00000 0.00500 0.00499 2.72828 R17 2.08807 0.00009 0.00000 -0.00015 -0.00015 2.08792 R18 2.08466 0.00001 0.00000 0.00095 0.00095 2.08562 R19 2.91797 0.00002 0.00000 -0.00072 -0.00076 2.91721 R20 2.08744 0.00009 0.00000 -0.00012 -0.00012 2.08733 R21 2.08482 0.00011 0.00000 0.00127 0.00127 2.08610 R22 2.71247 0.00188 0.00000 0.00557 0.00557 2.71803 R23 2.71846 0.00097 0.00000 0.00620 0.00618 2.72464 R24 2.07899 -0.00070 -0.00001 0.00174 0.00174 2.08072 R25 2.07703 0.00085 0.00000 0.00212 0.00212 2.07915 A1 1.99933 0.00034 0.00000 0.00081 0.00070 2.00003 A2 2.07949 -0.00004 0.00000 0.00261 0.00245 2.08194 A3 2.20437 -0.00030 0.00000 -0.00341 -0.00356 2.20080 A4 1.84865 -0.00043 0.00000 -0.00828 -0.00831 1.84034 A5 1.97509 0.00019 0.00000 0.00024 0.00028 1.97537 A6 1.87195 -0.00007 0.00000 0.00537 0.00536 1.87732 A7 1.92597 -0.00007 0.00000 0.00354 0.00355 1.92952 A8 1.90535 0.00061 0.00000 0.00384 0.00388 1.90922 A9 1.93353 -0.00020 0.00000 -0.00460 -0.00464 1.92889 A10 1.85057 -0.00040 0.00000 -0.00334 -0.00339 1.84717 A11 1.97449 0.00026 0.00000 0.00055 0.00057 1.97506 A12 1.87486 -0.00016 0.00000 0.00007 0.00009 1.87495 A13 1.92706 -0.00010 0.00000 0.00259 0.00260 1.92966 A14 1.90048 0.00066 0.00000 0.00409 0.00412 1.90460 A15 1.93300 -0.00025 0.00000 -0.00379 -0.00381 1.92919 A16 1.99912 0.00041 0.00000 0.00170 0.00166 2.00077 A17 2.20450 -0.00038 0.00000 -0.00388 -0.00401 2.20050 A18 2.07920 -0.00003 0.00000 0.00283 0.00271 2.08191 A19 1.95079 -0.00015 0.00000 -0.00284 -0.00287 1.94792 A20 1.91670 -0.00029 0.00000 -0.00306 -0.00308 1.91362 A21 1.94982 0.00040 0.00000 0.00776 0.00787 1.95769 A22 1.99374 0.00014 0.00000 -0.00279 -0.00280 1.99094 A23 1.81054 0.00012 0.00000 0.00419 0.00421 1.81475 A24 1.83708 -0.00017 0.00000 -0.00230 -0.00242 1.83465 A25 1.91439 -0.00028 0.00000 -0.00023 -0.00022 1.91417 A26 1.95372 -0.00009 0.00000 -0.00217 -0.00221 1.95152 A27 1.93974 0.00055 0.00000 0.00979 0.00991 1.94965 A28 1.99328 0.00009 0.00000 -0.00396 -0.00396 1.98932 A29 1.84068 -0.00029 0.00000 -0.00356 -0.00372 1.83696 A30 1.81672 0.00006 0.00000 0.00076 0.00078 1.81750 A31 1.90395 0.00007 0.00000 0.00255 0.00256 1.90650 A32 1.91362 -0.00001 0.00000 -0.00271 -0.00271 1.91092 A33 1.92045 -0.00018 0.00000 -0.00161 -0.00163 1.91882 A34 1.86092 -0.00007 0.00000 -0.00112 -0.00111 1.85981 A35 1.93302 0.00026 0.00000 0.00446 0.00445 1.93747 A36 1.93083 -0.00005 0.00000 -0.00154 -0.00154 1.92930 A37 1.91940 -0.00014 0.00000 0.00110 0.00111 1.92052 A38 1.90687 0.00005 0.00000 0.00020 0.00019 1.90706 A39 1.91236 0.00000 0.00000 -0.00118 -0.00119 1.91118 A40 1.93474 0.00019 0.00000 0.00215 0.00214 1.93688 A41 1.93022 -0.00007 0.00000 -0.00114 -0.00113 1.92909 A42 1.85923 -0.00003 0.00000 -0.00122 -0.00122 1.85801 A43 1.91013 0.00097 0.00000 0.00046 -0.00003 1.91010 A44 1.90989 0.00082 0.00000 -0.00099 -0.00155 1.90834 A45 1.87778 -0.00119 0.00000 -0.01149 -0.01188 1.86589 A46 1.92166 -0.00060 0.00000 -0.00628 -0.00626 1.91540 A47 1.86247 0.00119 0.00000 0.01480 0.01496 1.87743 A48 1.90670 0.00031 0.00000 0.00205 0.00204 1.90873 A49 1.86981 0.00065 0.00000 0.00463 0.00479 1.87460 A50 2.01986 -0.00041 0.00000 -0.00412 -0.00412 2.01574 D1 -1.02158 -0.00060 0.00000 -0.01915 -0.01916 -1.04074 D2 -3.13383 -0.00033 0.00000 -0.01812 -0.01816 3.13120 D3 1.01165 -0.00014 0.00000 -0.01625 -0.01626 0.99539 D4 2.11960 -0.00017 0.00000 0.01020 0.01026 2.12986 D5 0.00735 0.00011 0.00000 0.01123 0.01127 0.01862 D6 -2.13036 0.00029 0.00000 0.01311 0.01316 -2.11720 D7 -0.00957 0.00023 0.00000 0.01822 0.01823 0.00865 D8 -3.12176 0.00012 0.00000 -0.00822 -0.00816 -3.12992 D9 3.13247 -0.00024 0.00000 -0.01359 -0.01354 3.11893 D10 0.02028 -0.00035 0.00000 -0.04003 -0.03993 -0.01964 D11 -1.25106 0.00019 0.00000 0.01265 0.01264 -1.23843 D12 0.98053 0.00003 0.00000 0.00438 0.00437 0.98490 D13 3.01207 -0.00012 0.00000 0.00429 0.00417 3.01624 D14 0.89265 0.00010 0.00000 0.00982 0.00982 0.90248 D15 3.12424 -0.00006 0.00000 0.00154 0.00156 3.12580 D16 -1.12740 -0.00020 0.00000 0.00145 0.00136 -1.12604 D17 3.02157 0.00021 0.00000 0.00887 0.00888 3.03045 D18 -1.03002 0.00005 0.00000 0.00059 0.00062 -1.02941 D19 1.00152 -0.00010 0.00000 0.00050 0.00042 1.00194 D20 -0.95632 0.00028 0.00000 0.00379 0.00379 -0.95253 D21 -3.08354 0.00009 0.00000 0.00030 0.00030 -3.08324 D22 1.16883 0.00010 0.00000 0.00233 0.00233 1.17116 D23 1.03918 0.00003 0.00000 -0.00118 -0.00119 1.03799 D24 -1.08804 -0.00015 0.00000 -0.00468 -0.00468 -1.09272 D25 -3.11885 -0.00014 0.00000 -0.00265 -0.00265 -3.12150 D26 -3.11965 0.00022 0.00000 0.00281 0.00281 -3.11684 D27 1.03632 0.00004 0.00000 -0.00068 -0.00068 1.03564 D28 -0.99449 0.00004 0.00000 0.00135 0.00135 -0.99314 D29 1.03275 0.00025 0.00000 -0.00822 -0.00821 1.02454 D30 -2.13597 0.00035 0.00000 0.01605 0.01612 -2.11985 D31 -3.13591 0.00002 0.00000 -0.00693 -0.00693 3.14034 D32 -0.02145 0.00011 0.00000 0.01734 0.01740 -0.00405 D33 -0.99720 -0.00024 0.00000 -0.01132 -0.01132 -1.00853 D34 2.11726 -0.00014 0.00000 0.01295 0.01301 2.13027 D35 -0.96754 0.00008 0.00000 -0.00199 -0.00199 -0.96954 D36 1.26387 -0.00010 0.00000 -0.00907 -0.00907 1.25479 D37 -2.99610 0.00028 0.00000 -0.00326 -0.00316 -2.99926 D38 -3.11236 0.00006 0.00000 -0.00206 -0.00206 -3.11442 D39 -0.88094 -0.00011 0.00000 -0.00915 -0.00914 -0.89009 D40 1.14227 0.00026 0.00000 -0.00333 -0.00323 1.13904 D41 1.04504 0.00000 0.00000 -0.00166 -0.00167 1.04337 D42 -3.00673 -0.00017 0.00000 -0.00874 -0.00875 -3.01548 D43 -0.98352 0.00020 0.00000 -0.00293 -0.00284 -0.98635 D44 3.07945 -0.00004 0.00000 0.00371 0.00369 3.08314 D45 -1.17184 -0.00010 0.00000 0.00230 0.00228 -1.16956 D46 0.95557 -0.00029 0.00000 -0.00243 -0.00244 0.95314 D47 1.08262 0.00018 0.00000 0.00553 0.00555 1.08817 D48 3.11452 0.00012 0.00000 0.00412 0.00414 3.11866 D49 -1.04125 -0.00007 0.00000 -0.00061 -0.00058 -1.04183 D50 -1.03955 0.00002 0.00000 0.00203 0.00205 -1.03750 D51 0.99234 -0.00003 0.00000 0.00062 0.00064 0.99298 D52 3.11976 -0.00022 0.00000 -0.00411 -0.00408 3.11568 D53 -0.01081 0.00003 0.00000 0.00222 0.00221 -0.00859 D54 -2.22003 0.00031 0.00000 0.00842 0.00842 -2.21161 D55 2.07941 0.00037 0.00000 0.01166 0.01170 2.09112 D56 2.19673 -0.00031 0.00000 -0.00631 -0.00632 2.19041 D57 -0.01249 -0.00003 0.00000 -0.00011 -0.00012 -0.01260 D58 -1.99623 0.00004 0.00000 0.00313 0.00317 -1.99306 D59 -2.11212 -0.00020 0.00000 -0.00404 -0.00410 -2.11621 D60 1.96185 0.00008 0.00000 0.00216 0.00211 1.96396 D61 -0.02189 0.00014 0.00000 0.00539 0.00539 -0.01650 D62 -1.88400 -0.00005 0.00000 0.02938 0.02948 -1.85453 D63 2.29511 -0.00016 0.00000 0.02621 0.02620 2.32130 D64 0.19534 -0.00029 0.00000 0.02845 0.02850 0.22384 D65 1.91465 -0.00018 0.00000 -0.03428 -0.03434 1.88031 D66 -0.15874 0.00003 0.00000 -0.03705 -0.03710 -0.19584 D67 -2.26247 0.00004 0.00000 -0.03131 -0.03130 -2.29377 D68 -0.00108 0.00001 0.00000 0.00225 0.00224 0.00116 D69 2.10947 0.00010 0.00000 0.00463 0.00462 2.11409 D70 -2.11557 0.00015 0.00000 0.00374 0.00373 -2.11183 D71 -2.10755 -0.00013 0.00000 -0.00278 -0.00278 -2.11033 D72 0.00300 -0.00003 0.00000 -0.00040 -0.00040 0.00260 D73 2.06115 0.00001 0.00000 -0.00129 -0.00129 2.05986 D74 2.11607 -0.00016 0.00000 -0.00322 -0.00322 2.11285 D75 -2.05656 -0.00007 0.00000 -0.00084 -0.00084 -2.05740 D76 0.00159 -0.00003 0.00000 -0.00173 -0.00173 -0.00014 D77 -0.29922 0.00052 0.00000 -0.05114 -0.05107 -0.35029 D78 1.77707 -0.00015 0.00000 -0.05904 -0.05903 1.71804 D79 -2.30107 -0.00024 0.00000 -0.05821 -0.05811 -2.35918 D80 0.28406 -0.00047 0.00000 0.05449 0.05439 0.33845 D81 -1.80180 0.00076 0.00000 0.06755 0.06757 -1.73423 D82 2.28102 0.00064 0.00000 0.06830 0.06821 2.34923 Item Value Threshold Converged? Maximum Force 0.002515 0.000450 NO RMS Force 0.000468 0.000300 NO Maximum Displacement 0.083481 0.001800 NO RMS Displacement 0.014660 0.001200 NO Predicted change in Energy=-1.262760D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.871170 -0.148222 -0.164419 2 6 0 -1.365154 -0.243867 -0.318803 3 6 0 -2.277085 2.181686 -0.064018 4 6 0 -3.339639 1.099939 -0.027203 5 1 0 -3.457911 -1.052541 -0.145720 6 1 0 -4.372567 1.379541 0.104597 7 6 0 -1.026768 0.577934 -1.594036 8 1 0 -1.370414 0.064457 -2.513266 9 6 0 -1.565687 2.031157 -1.438771 10 1 0 -2.211442 2.363442 -2.274848 11 1 0 -2.690522 3.202186 0.050107 12 1 0 -1.002714 -1.285005 -0.419834 13 6 0 -1.263500 1.875714 1.068672 14 1 0 -0.441622 2.613160 1.030663 15 1 0 -1.756025 2.003832 2.047995 16 6 0 -0.723833 0.437281 0.917850 17 1 0 0.374971 0.437011 0.805178 18 1 0 -0.945637 -0.156173 1.821865 19 8 0 0.395743 0.722721 -1.786806 20 8 0 -0.401678 2.879986 -1.533439 21 6 0 0.788023 2.068400 -1.464264 22 1 0 1.194164 2.102416 -0.441400 23 1 0 1.469114 2.414590 -2.255970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516926 0.000000 3 C 2.406551 2.603813 0.000000 4 C 1.340223 2.406124 1.516758 0.000000 5 H 1.078150 2.250231 3.444016 2.158982 0.000000 6 H 2.158848 3.443726 2.250092 1.078188 2.610417 7 C 2.443957 1.554375 2.544851 2.841976 3.265965 8 H 2.795457 2.216024 3.362072 3.336252 3.348224 9 C 2.842173 2.543673 1.555214 2.450836 3.842094 10 H 3.346283 3.367547 2.219260 2.814459 4.213765 11 H 3.362125 3.710522 1.106966 2.201539 4.327809 12 H 2.201962 1.107040 3.710602 3.362043 2.481364 13 C 2.863814 2.535359 1.550471 2.472473 3.855498 14 H 3.867319 3.291896 2.180234 3.436194 4.890730 15 H 3.281717 3.287349 2.182598 2.762482 4.129191 16 C 2.474909 1.550666 2.533693 2.859140 3.290278 17 H 3.438029 2.180588 3.291321 3.864021 4.220658 18 H 2.766418 2.183151 3.285558 3.275380 3.314572 19 O 3.750120 2.487988 3.498655 4.146272 4.549216 20 O 4.140368 3.487418 2.482735 3.750857 5.170212 21 C 4.471320 3.360779 3.371707 4.476679 5.432015 22 H 4.655001 3.474218 3.492602 4.661748 5.628764 23 H 5.457165 4.342014 4.346596 5.460752 6.383551 6 7 8 9 10 6 H 0.000000 7 C 3.836965 0.000000 8 H 4.194708 1.107581 0.000000 9 C 3.268817 1.557690 2.249574 0.000000 10 H 3.361590 2.248332 2.459574 1.107447 0.000000 11 H 2.480781 3.515392 4.261328 2.203025 2.517623 12 H 4.327903 2.202243 2.517680 3.514555 4.267700 13 C 3.292707 2.971581 4.015267 2.530365 3.509359 14 H 4.222765 3.372475 4.462957 2.774951 3.757795 15 H 3.318557 3.978617 4.971417 3.492064 4.361617 16 C 3.855190 2.533994 3.511356 2.966954 4.014523 17 H 4.890633 2.782258 3.767923 3.367902 4.459510 18 H 4.129319 3.494836 4.361477 3.974999 4.973307 19 O 5.171615 1.442796 2.019992 2.383346 3.118904 20 O 4.549995 2.386179 3.134600 1.443741 2.022807 21 C 5.437604 2.351977 3.126507 2.354142 3.121039 22 H 5.639961 2.930044 3.875948 2.935405 3.876573 23 H 6.385047 3.168735 3.694895 3.166204 3.680959 11 12 13 14 15 11 H 0.000000 12 H 4.817097 0.000000 13 C 2.198498 3.503399 0.000000 14 H 2.523092 4.196958 1.104879 0.000000 15 H 2.510158 4.180204 1.103662 1.770283 0.000000 16 C 3.502219 2.198509 1.543721 2.197002 2.190144 17 H 4.196853 2.522698 2.196334 2.335229 2.922443 18 H 4.178794 2.510525 2.190183 2.923908 2.318078 19 O 4.364290 2.802723 3.498034 3.494721 4.580072 20 O 2.801828 4.352988 2.919295 2.578257 3.927922 21 C 3.959680 3.942448 3.265217 2.834335 4.337317 22 H 4.067169 4.037495 2.893411 2.259120 3.861402 23 H 4.820878 4.813349 4.337143 3.806875 5.393919 16 17 18 19 20 16 C 0.000000 17 H 1.104566 0.000000 18 H 1.103915 1.769046 0.000000 19 O 2.941104 2.607766 3.948957 0.000000 20 O 3.475544 3.469934 4.557655 2.313842 0.000000 21 C 3.258945 2.825316 4.330468 1.438322 1.441820 22 H 2.880790 2.235757 3.847382 2.085942 2.084196 23 H 4.334962 3.805075 5.391529 2.057829 2.058763 21 22 23 21 C 0.000000 22 H 1.101072 0.000000 23 H 1.100241 1.861643 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.016086 0.687373 -0.649602 2 6 0 0.787984 1.303202 -0.006495 3 6 0 0.798968 -1.300224 -0.049961 4 6 0 2.024260 -0.652720 -0.666364 5 1 0 2.797627 1.332007 -1.018447 6 1 0 2.806196 -1.277952 -1.066549 7 6 0 -0.418154 0.789736 -0.841759 8 1 0 -0.445584 1.254383 -1.846790 9 6 0 -0.416066 -0.767824 -0.861707 10 1 0 -0.455050 -1.204969 -1.878479 11 1 0 0.830511 -2.406390 -0.077828 12 1 0 0.810312 2.409966 0.004173 13 6 0 0.693258 -0.795829 1.412356 14 1 0 -0.225203 -1.202836 1.872280 15 1 0 1.540429 -1.189792 1.999863 16 6 0 0.687778 0.747674 1.437773 17 1 0 -0.232226 1.132025 1.913097 18 1 0 1.532377 1.127953 2.038331 19 8 0 -1.683385 1.156826 -0.253461 20 8 0 -1.670519 -1.156964 -0.262285 21 6 0 -2.288513 -0.003585 0.343227 22 1 0 -2.091465 -0.010371 1.426503 23 1 0 -3.350311 -0.009737 0.055001 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9937993 1.1854676 1.0836595 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 389.2246573980 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: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\2\at3815minexopdtex2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001357 -0.000843 0.000119 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) = -0.113620603493 A.U. after 12 cycles NFock= 11 Conv=0.48D-08 -V/T= 0.9970 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 0.000492232 -0.002300846 0.001619208 2 6 0.000754386 -0.000025514 -0.000672682 3 6 0.000674850 0.000515288 -0.000362126 4 6 -0.001319702 0.001962054 -0.001017106 5 1 0.000076701 -0.000260197 -0.000462238 6 1 -0.000057858 0.000289758 0.000373328 7 6 -0.000445750 -0.000080210 -0.000168649 8 1 0.000357004 0.000158461 0.000145866 9 6 -0.000724626 0.000246378 0.000301749 10 1 0.000339022 0.000134899 0.000382401 11 1 -0.000064725 0.000084618 -0.000265784 12 1 -0.000017576 -0.000056149 -0.000206857 13 6 -0.000194991 -0.000071709 0.000213008 14 1 0.000006939 -0.000053364 0.000078256 15 1 0.000092491 0.000023871 0.000047719 16 6 -0.000108641 -0.000253096 0.000148351 17 1 0.000086393 0.000015321 -0.000003509 18 1 -0.000020348 0.000054455 -0.000084104 19 8 0.000857343 0.000040755 0.000264296 20 8 0.001218352 -0.000858847 -0.000180878 21 6 -0.001040126 0.001076538 0.000507028 22 1 -0.000255460 -0.000171586 -0.000956784 23 1 -0.000705912 -0.000470878 0.000299508 ------------------------------------------------------------------- Cartesian Forces: Max 0.002300846 RMS 0.000617004 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002372284 RMS 0.000305965 Search for a local minimum. Step number 22 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 20 19 21 22 DE= -4.89D-05 DEPred=-1.26D-04 R= 3.87D-01 Trust test= 3.87D-01 RLast= 1.86D-01 DXMaxT set to 2.02D+00 ITU= 0 0 0 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 ITU= 1 0 Eigenvalues --- 0.00254 0.00511 0.00667 0.00816 0.01587 Eigenvalues --- 0.02066 0.02131 0.02587 0.03242 0.03630 Eigenvalues --- 0.04087 0.04409 0.04502 0.05020 0.05145 Eigenvalues --- 0.05175 0.05255 0.05742 0.06822 0.07368 Eigenvalues --- 0.07539 0.07800 0.07956 0.07967 0.08125 Eigenvalues --- 0.08511 0.08856 0.09339 0.10036 0.10591 Eigenvalues --- 0.11426 0.11967 0.13225 0.15502 0.15987 Eigenvalues --- 0.16346 0.18991 0.20378 0.22323 0.24907 Eigenvalues --- 0.26018 0.26659 0.26821 0.27188 0.27846 Eigenvalues --- 0.29843 0.30249 0.30345 0.31383 0.31462 Eigenvalues --- 0.31489 0.31542 0.31560 0.31576 0.31584 Eigenvalues --- 0.31585 0.31620 0.31846 0.33953 0.35645 Eigenvalues --- 0.39944 0.46189 0.63732 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 RFO step: Lambda=-2.77046142D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.61713 0.38287 Iteration 1 RMS(Cart)= 0.00907954 RMS(Int)= 0.00008975 Iteration 2 RMS(Cart)= 0.00011106 RMS(Int)= 0.00000956 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000956 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86657 0.00039 0.00119 -0.00024 0.00095 2.86753 R2 2.53265 0.00237 0.00277 0.00070 0.00346 2.53611 R3 2.03741 0.00017 0.00011 -0.00003 0.00009 2.03750 R4 2.93734 -0.00007 -0.00030 -0.00056 -0.00086 2.93649 R5 2.09200 0.00007 0.00019 -0.00015 0.00004 2.09204 R6 2.93033 0.00005 0.00034 -0.00046 -0.00012 2.93021 R7 2.86626 0.00033 0.00090 -0.00017 0.00073 2.86698 R8 2.93893 -0.00042 -0.00037 -0.00154 -0.00191 2.93702 R9 2.09186 0.00007 0.00021 -0.00017 0.00003 2.09190 R10 2.92997 0.00033 0.00101 -0.00002 0.00099 2.93096 R11 2.03748 0.00018 0.00002 0.00008 0.00010 2.03758 R12 2.09303 -0.00031 -0.00028 -0.00056 -0.00084 2.09218 R13 2.94361 0.00048 -0.00199 0.00104 -0.00094 2.94267 R14 2.72649 0.00015 -0.00017 0.00184 0.00166 2.72815 R15 2.09277 -0.00045 -0.00050 -0.00093 -0.00143 2.09134 R16 2.72828 -0.00019 -0.00191 0.00191 0.00001 2.72829 R17 2.08792 -0.00003 0.00006 0.00010 0.00016 2.08808 R18 2.08562 0.00000 -0.00037 0.00001 -0.00035 2.08526 R19 2.91721 0.00033 0.00029 0.00059 0.00088 2.91809 R20 2.08733 0.00009 0.00004 0.00030 0.00034 2.08767 R21 2.08610 -0.00009 -0.00049 0.00001 -0.00048 2.08562 R22 2.71803 -0.00045 -0.00213 0.00156 -0.00057 2.71746 R23 2.72464 -0.00148 -0.00237 -0.00193 -0.00429 2.72035 R24 2.08072 -0.00099 -0.00066 -0.00155 -0.00222 2.07851 R25 2.07915 -0.00080 -0.00081 -0.00100 -0.00181 2.07734 A1 2.00003 -0.00028 -0.00027 -0.00004 -0.00029 1.99974 A2 2.08194 -0.00013 -0.00094 -0.00053 -0.00144 2.08050 A3 2.20080 0.00041 0.00136 0.00064 0.00203 2.20284 A4 1.84034 0.00017 0.00318 0.00042 0.00361 1.84395 A5 1.97537 -0.00011 -0.00011 -0.00030 -0.00041 1.97496 A6 1.87732 -0.00011 -0.00205 -0.00130 -0.00336 1.87396 A7 1.92952 0.00002 -0.00136 -0.00018 -0.00154 1.92798 A8 1.90922 -0.00010 -0.00148 0.00104 -0.00045 1.90878 A9 1.92889 0.00012 0.00178 0.00035 0.00213 1.93102 A10 1.84717 0.00012 0.00130 -0.00193 -0.00063 1.84655 A11 1.97506 -0.00012 -0.00022 -0.00023 -0.00046 1.97460 A12 1.87495 -0.00006 -0.00003 -0.00078 -0.00082 1.87413 A13 1.92966 -0.00006 -0.00099 -0.00078 -0.00178 1.92788 A14 1.90460 -0.00007 -0.00158 0.00279 0.00121 1.90581 A15 1.92919 0.00019 0.00146 0.00096 0.00243 1.93162 A16 2.00077 -0.00028 -0.00063 0.00000 -0.00063 2.00014 A17 2.20050 0.00042 0.00153 0.00050 0.00205 2.20255 A18 2.08191 -0.00015 -0.00104 -0.00051 -0.00153 2.08038 A19 1.94792 -0.00003 0.00110 -0.00013 0.00097 1.94888 A20 1.91362 0.00012 0.00118 -0.00011 0.00107 1.91470 A21 1.95769 -0.00001 -0.00301 -0.00121 -0.00423 1.95345 A22 1.99094 0.00010 0.00107 0.00013 0.00121 1.99215 A23 1.81475 -0.00007 -0.00161 0.00106 -0.00055 1.81420 A24 1.83465 -0.00012 0.00093 0.00028 0.00121 1.83586 A25 1.91417 0.00021 0.00008 0.00015 0.00023 1.91440 A26 1.95152 -0.00013 0.00085 -0.00094 -0.00009 1.95142 A27 1.94965 0.00009 -0.00379 0.00231 -0.00149 1.94816 A28 1.98932 0.00014 0.00152 0.00015 0.00168 1.99099 A29 1.83696 -0.00027 0.00142 -0.00092 0.00053 1.83749 A30 1.81750 -0.00007 -0.00030 -0.00066 -0.00096 1.81654 A31 1.90650 0.00000 -0.00098 0.00072 -0.00026 1.90625 A32 1.91092 0.00002 0.00104 -0.00029 0.00074 1.91166 A33 1.91882 0.00012 0.00062 0.00011 0.00074 1.91956 A34 1.85981 -0.00002 0.00043 -0.00068 -0.00025 1.85955 A35 1.93747 -0.00023 -0.00170 0.00056 -0.00114 1.93633 A36 1.92930 0.00011 0.00059 -0.00044 0.00015 1.92945 A37 1.92052 0.00016 -0.00043 -0.00012 -0.00055 1.91997 A38 1.90706 -0.00001 -0.00007 0.00026 0.00019 1.90725 A39 1.91118 -0.00008 0.00045 -0.00044 0.00001 1.91119 A40 1.93688 -0.00021 -0.00082 0.00038 -0.00044 1.93644 A41 1.92909 0.00010 0.00043 -0.00032 0.00012 1.92920 A42 1.85801 0.00004 0.00047 0.00025 0.00072 1.85872 A43 1.91010 -0.00036 0.00001 0.00197 0.00197 1.91207 A44 1.90834 0.00014 0.00059 0.00264 0.00329 1.91163 A45 1.86589 0.00061 0.00455 0.00030 0.00487 1.87076 A46 1.91540 -0.00016 0.00240 -0.00378 -0.00138 1.91403 A47 1.87743 -0.00050 -0.00573 0.00232 -0.00342 1.87401 A48 1.90873 0.00007 -0.00078 0.00015 -0.00060 1.90813 A49 1.87460 -0.00016 -0.00184 0.00150 -0.00035 1.87425 A50 2.01574 0.00017 0.00158 -0.00032 0.00126 2.01700 D1 -1.04074 0.00038 0.00734 0.00182 0.00915 -1.03159 D2 3.13120 0.00030 0.00695 0.00194 0.00889 3.14009 D3 0.99539 0.00030 0.00623 0.00261 0.00884 1.00423 D4 2.12986 -0.00003 -0.00393 -0.00100 -0.00494 2.12493 D5 0.01862 -0.00010 -0.00431 -0.00088 -0.00520 0.01342 D6 -2.11720 -0.00011 -0.00504 -0.00020 -0.00525 -2.12245 D7 0.00865 -0.00028 -0.00698 -0.00241 -0.00939 -0.00074 D8 -3.12992 -0.00007 0.00312 0.00083 0.00395 -3.12597 D9 3.11893 0.00014 0.00518 0.00061 0.00578 3.12471 D10 -0.01964 0.00036 0.01529 0.00385 0.01912 -0.00052 D11 -1.23843 -0.00009 -0.00484 -0.00216 -0.00699 -1.24542 D12 0.98490 0.00010 -0.00167 -0.00218 -0.00384 0.98105 D13 3.01624 0.00002 -0.00160 -0.00262 -0.00422 3.01203 D14 0.90248 -0.00011 -0.00376 -0.00236 -0.00612 0.89635 D15 3.12580 0.00008 -0.00060 -0.00238 -0.00297 3.12283 D16 -1.12604 0.00000 -0.00052 -0.00283 -0.00335 -1.12939 D17 3.03045 -0.00001 -0.00340 -0.00136 -0.00476 3.02570 D18 -1.02941 0.00019 -0.00024 -0.00138 -0.00161 -1.03102 D19 1.00194 0.00011 -0.00016 -0.00182 -0.00199 0.99995 D20 -0.95253 -0.00031 -0.00145 -0.00074 -0.00219 -0.95472 D21 -3.08324 -0.00014 -0.00012 -0.00130 -0.00141 -3.08465 D22 1.17116 -0.00013 -0.00089 -0.00150 -0.00239 1.16877 D23 1.03799 -0.00022 0.00046 -0.00041 0.00005 1.03804 D24 -1.09272 -0.00005 0.00179 -0.00097 0.00083 -1.09189 D25 -3.12150 -0.00004 0.00102 -0.00116 -0.00015 -3.12165 D26 -3.11684 -0.00018 -0.00107 0.00028 -0.00079 -3.11763 D27 1.03564 -0.00001 0.00026 -0.00028 -0.00002 1.03562 D28 -0.99314 0.00000 -0.00051 -0.00048 -0.00099 -0.99414 D29 1.02454 0.00010 0.00314 0.00290 0.00604 1.03058 D30 -2.11985 -0.00010 -0.00617 -0.00011 -0.00629 -2.12614 D31 3.14034 0.00004 0.00265 0.00050 0.00315 -3.13969 D32 -0.00405 -0.00016 -0.00666 -0.00251 -0.00917 -0.01323 D33 -1.00853 0.00016 0.00434 0.00101 0.00535 -1.00318 D34 2.13027 -0.00004 -0.00498 -0.00199 -0.00698 2.12329 D35 -0.96954 -0.00020 0.00076 -0.00318 -0.00241 -0.97195 D36 1.25479 0.00005 0.00347 -0.00357 -0.00009 1.25470 D37 -2.99926 -0.00005 0.00121 -0.00352 -0.00232 -3.00158 D38 -3.11442 -0.00010 0.00079 -0.00123 -0.00044 -3.11486 D39 -0.89009 0.00016 0.00350 -0.00162 0.00188 -0.88821 D40 1.13904 0.00005 0.00124 -0.00157 -0.00034 1.13870 D41 1.04337 -0.00025 0.00064 -0.00376 -0.00312 1.04026 D42 -3.01548 0.00001 0.00335 -0.00415 -0.00080 -3.01628 D43 -0.98635 -0.00010 0.00109 -0.00410 -0.00302 -0.98937 D44 3.08314 0.00010 -0.00141 0.00196 0.00055 3.08369 D45 -1.16956 0.00009 -0.00087 0.00139 0.00052 -1.16904 D46 0.95314 0.00031 0.00093 0.00073 0.00166 0.95480 D47 1.08817 0.00003 -0.00213 0.00324 0.00111 1.08928 D48 3.11866 0.00002 -0.00158 0.00266 0.00108 3.11974 D49 -1.04183 0.00025 0.00022 0.00200 0.00222 -1.03960 D50 -1.03750 0.00003 -0.00078 0.00176 0.00097 -1.03653 D51 0.99298 0.00002 -0.00024 0.00119 0.00094 0.99392 D52 3.11568 0.00025 0.00156 0.00053 0.00208 3.11777 D53 -0.00859 -0.00001 -0.00085 0.00319 0.00234 -0.00625 D54 -2.21161 -0.00012 -0.00322 0.00421 0.00098 -2.21062 D55 2.09112 0.00005 -0.00448 0.00548 0.00100 2.09212 D56 2.19041 0.00012 0.00242 0.00302 0.00544 2.19585 D57 -0.01260 0.00001 0.00004 0.00403 0.00408 -0.00852 D58 -1.99306 0.00018 -0.00121 0.00531 0.00410 -1.98897 D59 -2.11621 0.00001 0.00157 0.00452 0.00610 -2.11011 D60 1.96396 -0.00010 -0.00081 0.00554 0.00474 1.96870 D61 -0.01650 0.00007 -0.00207 0.00681 0.00476 -0.01174 D62 -1.85453 -0.00023 -0.01129 -0.01134 -0.02264 -1.87717 D63 2.32130 -0.00014 -0.01003 -0.01119 -0.02123 2.30008 D64 0.22384 -0.00017 -0.01091 -0.01195 -0.02287 0.20097 D65 1.88031 0.00006 0.01315 0.00121 0.01438 1.89469 D66 -0.19584 -0.00008 0.01420 0.00035 0.01458 -0.18126 D67 -2.29377 -0.00009 0.01198 0.00090 0.01289 -2.28087 D68 0.00116 -0.00005 -0.00086 -0.00050 -0.00136 -0.00020 D69 2.11409 -0.00010 -0.00177 -0.00001 -0.00178 2.11232 D70 -2.11183 -0.00012 -0.00143 0.00034 -0.00109 -2.11292 D71 -2.11033 0.00002 0.00106 -0.00185 -0.00078 -2.11111 D72 0.00260 -0.00003 0.00015 -0.00135 -0.00120 0.00140 D73 2.05986 -0.00005 0.00049 -0.00101 -0.00051 2.05935 D74 2.11285 0.00012 0.00123 -0.00108 0.00015 2.11301 D75 -2.05740 0.00007 0.00032 -0.00058 -0.00026 -2.05766 D76 -0.00014 0.00005 0.00066 -0.00024 0.00042 0.00029 D77 -0.35029 -0.00002 0.01955 0.01268 0.03223 -0.31807 D78 1.71804 0.00033 0.02260 0.01099 0.03356 1.75160 D79 -2.35918 0.00010 0.02225 0.00968 0.03191 -2.32727 D80 0.33845 0.00016 -0.02082 -0.00782 -0.02864 0.30981 D81 -1.73423 -0.00004 -0.02587 -0.00357 -0.02944 -1.76367 D82 2.34923 -0.00019 -0.02611 -0.00427 -0.03038 2.31885 Item Value Threshold Converged? Maximum Force 0.002372 0.000450 NO RMS Force 0.000306 0.000300 NO Maximum Displacement 0.053245 0.001800 NO RMS Displacement 0.009072 0.001200 NO Predicted change in Energy=-4.429538D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.872814 -0.149166 -0.161270 2 6 0 -1.366514 -0.245258 -0.317527 3 6 0 -2.277123 2.181834 -0.063429 4 6 0 -3.341799 1.101499 -0.030888 5 1 0 -3.459254 -1.053851 -0.149368 6 1 0 -4.373613 1.383780 0.104333 7 6 0 -1.023627 0.578597 -1.589676 8 1 0 -1.359956 0.065953 -2.511536 9 6 0 -1.563200 2.031184 -1.435716 10 1 0 -2.206004 2.365071 -2.272427 11 1 0 -2.689986 3.202892 0.047924 12 1 0 -1.005171 -1.286496 -0.421644 13 6 0 -1.268076 1.872254 1.073045 14 1 0 -0.444848 2.608518 1.039105 15 1 0 -1.763341 1.999510 2.050887 16 6 0 -0.728298 0.433385 0.922024 17 1 0 0.370984 0.433379 0.812280 18 1 0 -0.953190 -0.161160 1.824247 19 8 0 0.401402 0.721750 -1.771319 20 8 0 -0.399498 2.880912 -1.526093 21 6 0 0.791153 2.073519 -1.473476 22 1 0 1.218726 2.120964 -0.461198 23 1 0 1.452691 2.410574 -2.284146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517429 0.000000 3 C 2.407900 2.604717 0.000000 4 C 1.342054 2.407835 1.517142 0.000000 5 H 1.078197 2.249814 3.445937 2.161797 0.000000 6 H 2.161681 3.445922 2.249512 1.078242 2.615810 7 C 2.447341 1.553922 2.543826 2.842037 3.266750 8 H 2.803349 2.215981 3.363239 3.339712 3.352738 9 C 2.844860 2.543860 1.554204 2.449749 3.842806 10 H 3.350075 3.367521 2.217725 2.812675 4.215097 11 H 3.363551 3.711451 1.106984 2.201573 4.330192 12 H 2.202136 1.107061 3.711535 3.363784 2.480076 13 C 2.860919 2.535200 1.550996 2.472460 3.854562 14 H 3.865325 3.291497 2.180567 3.436323 4.889996 15 H 3.277404 3.287224 2.183471 2.762561 4.127985 16 C 2.472214 1.550600 2.535163 2.860910 3.289054 17 H 3.436479 2.180805 3.291874 3.865499 4.219875 18 H 2.761771 2.182912 3.287209 3.277391 3.312463 19 O 3.751166 2.484783 3.496174 4.145464 4.548423 20 O 4.142632 3.488365 2.480639 3.749544 5.171058 21 C 4.481837 3.371716 3.378502 4.484102 5.440557 22 H 4.688725 3.507579 3.518932 4.692852 5.662171 23 H 5.456085 4.343840 4.346885 5.456920 6.378614 6 7 8 9 10 6 H 0.000000 7 C 3.839322 0.000000 8 H 4.202567 1.107135 0.000000 9 C 3.269450 1.557194 2.249629 0.000000 10 H 3.363101 2.248478 2.461486 1.106690 0.000000 11 H 2.479304 3.513604 4.261479 2.200848 2.514003 12 H 4.330523 2.200730 2.514486 3.513793 4.266302 13 C 3.289585 2.970419 4.015021 2.531055 3.509239 14 H 4.220068 3.371358 4.461963 2.776466 3.758615 15 H 3.313867 3.977420 4.971626 3.492486 4.361265 16 C 3.854892 2.533169 3.510461 2.967989 4.014915 17 H 4.890363 2.781263 3.765489 3.368610 4.459565 18 H 4.128467 3.493862 4.360740 3.975656 4.973341 19 O 5.172729 1.443674 2.019993 2.384724 3.122528 20 O 4.548987 2.386259 3.133300 1.443747 2.021527 21 C 5.444265 2.354085 3.120121 2.355036 3.115489 22 H 5.668996 2.946269 3.882854 2.949043 3.881870 23 H 6.380043 3.157622 3.668778 3.155846 3.658996 11 12 13 14 15 11 H 0.000000 12 H 4.818059 0.000000 13 C 2.200749 3.504414 0.000000 14 H 2.525146 4.197485 1.104962 0.000000 15 H 2.513694 4.181634 1.103475 1.770033 0.000000 16 C 3.504631 2.200021 1.544187 2.196646 2.190524 17 H 4.198092 2.524746 2.196561 2.334151 2.922714 18 H 4.181941 2.512590 2.190486 2.923350 2.318665 19 O 4.361467 2.798772 3.493026 3.489200 4.574718 20 O 2.797773 4.353612 2.920160 2.580019 3.928323 21 C 3.963391 3.952573 3.281113 2.850787 4.353395 22 H 4.087517 4.069160 2.932566 2.292618 3.901031 23 H 4.819552 4.814387 4.354663 3.831949 5.413348 16 17 18 19 20 16 C 0.000000 17 H 1.104747 0.000000 18 H 1.103660 1.769461 0.000000 19 O 2.934872 2.599821 3.942404 0.000000 20 O 3.477323 3.471606 4.559117 2.315935 0.000000 21 C 3.276765 2.844518 4.348735 1.438018 1.439549 22 H 2.924402 2.277796 3.892115 2.083803 2.080906 23 H 4.352644 3.829783 5.411189 2.054343 2.055837 21 22 23 21 C 0.000000 22 H 1.099899 0.000000 23 H 1.099283 1.860579 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.019267 0.681229 -0.653506 2 6 0 0.790279 1.303162 -0.016811 3 6 0 0.797111 -1.301420 -0.042427 4 6 0 2.022310 -0.660753 -0.667048 5 1 0 2.797978 1.323838 -1.031887 6 1 0 2.803908 -1.291827 -1.058784 7 6 0 -0.418453 0.784402 -0.844175 8 1 0 -0.452259 1.244271 -1.850716 9 6 0 -0.417641 -0.772753 -0.855100 10 1 0 -0.459587 -1.217145 -1.867780 11 1 0 0.825642 -2.407810 -0.064805 12 1 0 0.812865 2.409993 -0.016815 13 6 0 0.697713 -0.785641 1.416915 14 1 0 -0.219931 -1.187597 1.883070 15 1 0 1.545873 -1.176332 2.004829 16 6 0 0.693516 0.758469 1.431742 17 1 0 -0.225400 1.146429 1.906660 18 1 0 1.539959 1.142219 2.027004 19 8 0 -1.679400 1.157776 -0.248525 20 8 0 -1.670651 -1.158143 -0.250247 21 6 0 -2.298730 -0.002022 0.333879 22 1 0 -2.129245 -0.005746 1.420634 23 1 0 -3.351632 -0.005391 0.017950 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9951750 1.1841339 1.0814231 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 389.1358853395 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: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\2\at3815minexopdtex2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.003138 -0.000337 0.000472 Ang= 0.37 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) = -0.113664473261 A.U. after 11 cycles NFock= 10 Conv=0.99D-08 -V/T= 0.9970 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 -0.000220470 -0.000052356 0.000052772 2 6 0.000238193 0.000028639 -0.000086532 3 6 0.000357625 0.000098334 -0.000064775 4 6 -0.000241793 -0.000173052 -0.000020271 5 1 0.000024979 -0.000014119 -0.000006596 6 1 0.000010372 0.000026352 0.000017786 7 6 0.000055059 -0.000008833 -0.000119230 8 1 0.000097919 0.000112956 0.000016319 9 6 -0.000157515 0.000004746 0.000283345 10 1 0.000018449 0.000079550 0.000007501 11 1 0.000015918 0.000073879 0.000019014 12 1 0.000020880 -0.000043082 -0.000027210 13 6 -0.000002234 0.000033072 -0.000123065 14 1 -0.000031589 -0.000069441 0.000009079 15 1 0.000004727 0.000008410 0.000029318 16 6 0.000043400 0.000054152 0.000002488 17 1 -0.000014176 0.000041653 -0.000026409 18 1 0.000005149 0.000021937 0.000008908 19 8 0.000125131 -0.000275412 0.000156922 20 8 0.000276061 -0.000095015 -0.000328372 21 6 -0.000564429 0.000380993 0.000597758 22 1 -0.000068306 -0.000206437 -0.000387472 23 1 0.000006650 -0.000026925 -0.000011279 ------------------------------------------------------------------- Cartesian Forces: Max 0.000597758 RMS 0.000164728 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000392063 RMS 0.000079122 Search for a local minimum. Step number 23 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 20 19 21 22 23 DE= -4.39D-05 DEPred=-4.43D-05 R= 9.90D-01 TightC=F SS= 1.41D+00 RLast= 9.76D-02 DXNew= 3.3941D+00 2.9284D-01 Trust test= 9.90D-01 RLast= 9.76D-02 DXMaxT set to 2.02D+00 ITU= 1 0 0 0 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 1 0 Eigenvalues --- 0.00244 0.00506 0.00665 0.00769 0.01590 Eigenvalues --- 0.02059 0.02123 0.02587 0.03174 0.03554 Eigenvalues --- 0.04064 0.04413 0.04523 0.05000 0.05148 Eigenvalues --- 0.05208 0.05272 0.05772 0.06831 0.07327 Eigenvalues --- 0.07575 0.07787 0.07944 0.07975 0.08007 Eigenvalues --- 0.08558 0.08878 0.09315 0.10055 0.10623 Eigenvalues --- 0.11411 0.11933 0.12963 0.15455 0.15989 Eigenvalues --- 0.16330 0.18991 0.20987 0.22829 0.24944 Eigenvalues --- 0.25914 0.26537 0.26919 0.27201 0.27864 Eigenvalues --- 0.29594 0.30105 0.30536 0.31175 0.31462 Eigenvalues --- 0.31502 0.31531 0.31575 0.31583 0.31584 Eigenvalues --- 0.31602 0.31619 0.31823 0.32357 0.35838 Eigenvalues --- 0.39844 0.46664 0.63594 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 RFO step: Lambda=-2.36328832D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.87474 0.05745 0.06781 Iteration 1 RMS(Cart)= 0.00304752 RMS(Int)= 0.00000948 Iteration 2 RMS(Cart)= 0.00001239 RMS(Int)= 0.00000170 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000170 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86753 0.00023 0.00009 0.00064 0.00073 2.86826 R2 2.53611 0.00007 0.00006 0.00044 0.00049 2.53661 R3 2.03750 0.00000 0.00001 -0.00003 -0.00002 2.03747 R4 2.93649 -0.00012 0.00005 -0.00052 -0.00046 2.93602 R5 2.09204 0.00005 0.00003 0.00014 0.00016 2.09221 R6 2.93021 0.00002 0.00008 -0.00002 0.00006 2.93026 R7 2.86698 0.00029 0.00007 0.00090 0.00097 2.86795 R8 2.93702 -0.00016 0.00017 -0.00093 -0.00076 2.93626 R9 2.09190 0.00006 0.00003 0.00019 0.00023 2.09212 R10 2.93096 -0.00008 0.00005 -0.00038 -0.00033 2.93063 R11 2.03758 0.00000 -0.00001 0.00001 0.00000 2.03758 R12 2.09218 -0.00010 0.00006 -0.00046 -0.00041 2.09177 R13 2.94267 0.00008 -0.00023 0.00081 0.00058 2.94325 R14 2.72815 -0.00018 -0.00024 0.00032 0.00009 2.72824 R15 2.09134 0.00001 0.00009 -0.00019 -0.00010 2.09124 R16 2.72829 -0.00007 -0.00034 0.00031 -0.00003 2.72826 R17 2.08808 -0.00007 -0.00001 -0.00022 -0.00022 2.08785 R18 2.08526 0.00002 -0.00002 0.00012 0.00010 2.08537 R19 2.91809 -0.00006 -0.00006 -0.00008 -0.00014 2.91796 R20 2.08767 -0.00001 -0.00003 0.00004 0.00000 2.08767 R21 2.08562 -0.00001 -0.00003 0.00002 -0.00001 2.08561 R22 2.71746 0.00000 -0.00031 0.00083 0.00052 2.71798 R23 2.72035 -0.00032 0.00012 -0.00166 -0.00154 2.71881 R24 2.07851 -0.00039 0.00016 -0.00030 -0.00014 2.07837 R25 2.07734 0.00000 0.00008 -0.00022 -0.00014 2.07721 A1 1.99974 -0.00003 -0.00001 -0.00016 -0.00017 1.99957 A2 2.08050 -0.00001 0.00001 -0.00034 -0.00032 2.08018 A3 2.20284 0.00005 -0.00001 0.00053 0.00052 2.20336 A4 1.84395 0.00005 0.00011 0.00053 0.00064 1.84459 A5 1.97496 -0.00002 0.00003 0.00004 0.00008 1.97503 A6 1.87396 0.00002 0.00006 -0.00025 -0.00020 1.87376 A7 1.92798 0.00001 -0.00005 -0.00017 -0.00022 1.92776 A8 1.90878 -0.00010 -0.00021 -0.00020 -0.00041 1.90837 A9 1.93102 0.00004 0.00005 0.00005 0.00010 1.93112 A10 1.84655 0.00004 0.00031 -0.00062 -0.00031 1.84623 A11 1.97460 0.00000 0.00002 0.00018 0.00020 1.97481 A12 1.87413 0.00003 0.00010 -0.00030 -0.00021 1.87392 A13 1.92788 0.00001 0.00005 -0.00027 -0.00023 1.92766 A14 1.90581 -0.00007 -0.00043 0.00108 0.00065 1.90646 A15 1.93162 -0.00001 -0.00005 -0.00004 -0.00008 1.93153 A16 2.00014 -0.00004 -0.00003 -0.00016 -0.00019 1.99996 A17 2.20255 0.00005 0.00001 0.00047 0.00048 2.20303 A18 2.08038 -0.00001 0.00001 -0.00031 -0.00030 2.08008 A19 1.94888 0.00007 0.00007 0.00075 0.00083 1.94971 A20 1.91470 0.00001 0.00007 -0.00014 -0.00007 1.91463 A21 1.95345 -0.00014 0.00000 -0.00084 -0.00085 1.95261 A22 1.99215 -0.00003 0.00004 0.00008 0.00012 1.99227 A23 1.81420 0.00000 -0.00022 -0.00012 -0.00033 1.81387 A24 1.83586 0.00008 0.00001 0.00018 0.00020 1.83606 A25 1.91440 0.00003 -0.00001 0.00012 0.00011 1.91451 A26 1.95142 0.00004 0.00016 -0.00017 -0.00001 1.95141 A27 1.94816 -0.00006 -0.00049 0.00196 0.00148 1.94964 A28 1.99099 0.00000 0.00006 0.00064 0.00070 1.99169 A29 1.83749 -0.00001 0.00019 -0.00101 -0.00083 1.83666 A30 1.81654 0.00000 0.00007 -0.00156 -0.00149 1.81505 A31 1.90625 -0.00001 -0.00014 0.00048 0.00034 1.90659 A32 1.91166 0.00000 0.00009 -0.00006 0.00003 1.91169 A33 1.91956 0.00004 0.00002 0.00010 0.00012 1.91968 A34 1.85955 0.00000 0.00011 -0.00050 -0.00039 1.85916 A35 1.93633 -0.00004 -0.00016 0.00007 -0.00009 1.93624 A36 1.92945 -0.00001 0.00009 -0.00011 -0.00002 1.92943 A37 1.91997 0.00002 -0.00001 0.00007 0.00006 1.92003 A38 1.90725 0.00000 -0.00004 0.00005 0.00001 1.90726 A39 1.91119 0.00001 0.00008 0.00009 0.00017 1.91136 A40 1.93644 -0.00003 -0.00009 -0.00013 -0.00022 1.93622 A41 1.92920 -0.00001 0.00006 -0.00009 -0.00002 1.92918 A42 1.85872 0.00001 -0.00001 0.00001 0.00000 1.85872 A43 1.91207 -0.00023 -0.00024 -0.00160 -0.00184 1.91023 A44 1.91163 -0.00014 -0.00031 -0.00069 -0.00101 1.91063 A45 1.87076 0.00028 0.00020 -0.00038 -0.00019 1.87057 A46 1.91403 -0.00019 0.00060 -0.00159 -0.00098 1.91304 A47 1.87401 -0.00014 -0.00059 -0.00031 -0.00090 1.87311 A48 1.90813 0.00014 -0.00006 0.00208 0.00202 1.91015 A49 1.87425 -0.00007 -0.00028 0.00002 -0.00026 1.87399 A50 2.01700 0.00000 0.00012 0.00012 0.00024 2.01724 D1 -1.03159 0.00004 0.00015 0.00052 0.00067 -1.03092 D2 3.14009 0.00001 0.00012 0.00035 0.00047 3.14056 D3 1.00423 -0.00004 0.00000 0.00043 0.00043 1.00465 D4 2.12493 0.00003 -0.00008 -0.00179 -0.00187 2.12305 D5 0.01342 0.00001 -0.00011 -0.00196 -0.00208 0.01135 D6 -2.12245 -0.00004 -0.00023 -0.00188 -0.00212 -2.12456 D7 -0.00074 -0.00001 -0.00006 -0.00050 -0.00056 -0.00129 D8 -3.12597 0.00000 0.00006 -0.00027 -0.00022 -3.12618 D9 3.12471 0.00000 0.00019 0.00199 0.00219 3.12690 D10 -0.00052 0.00001 0.00031 0.00222 0.00253 0.00201 D11 -1.24542 -0.00001 0.00002 -0.00180 -0.00178 -1.24719 D12 0.98105 0.00000 0.00018 -0.00123 -0.00104 0.98001 D13 3.01203 0.00002 0.00025 -0.00159 -0.00135 3.01068 D14 0.89635 -0.00001 0.00010 -0.00151 -0.00141 0.89494 D15 3.12283 0.00001 0.00027 -0.00094 -0.00067 3.12215 D16 -1.12939 0.00003 0.00033 -0.00131 -0.00098 -1.13037 D17 3.02570 -0.00002 -0.00001 -0.00168 -0.00169 3.02401 D18 -1.03102 0.00000 0.00016 -0.00111 -0.00095 -1.03197 D19 0.99995 0.00002 0.00022 -0.00148 -0.00126 0.99869 D20 -0.95472 -0.00001 0.00002 0.00001 0.00003 -0.95469 D21 -3.08465 0.00001 0.00016 0.00009 0.00025 -3.08440 D22 1.16877 -0.00001 0.00014 0.00000 0.00015 1.16892 D23 1.03804 0.00002 0.00007 0.00040 0.00047 1.03851 D24 -1.09189 0.00004 0.00021 0.00048 0.00069 -1.09120 D25 -3.12165 0.00001 0.00020 0.00039 0.00059 -3.12106 D26 -3.11763 -0.00002 -0.00009 0.00009 0.00000 -3.11764 D27 1.03562 0.00000 0.00005 0.00017 0.00022 1.03584 D28 -0.99414 -0.00002 0.00003 0.00008 0.00012 -0.99402 D29 1.03058 -0.00002 -0.00020 0.00082 0.00062 1.03120 D30 -2.12614 -0.00004 -0.00031 0.00062 0.00031 -2.12583 D31 -3.13969 0.00002 0.00007 0.00017 0.00024 -3.13945 D32 -0.01323 0.00000 -0.00003 -0.00003 -0.00006 -0.01329 D33 -1.00318 0.00003 0.00010 0.00002 0.00012 -1.00305 D34 2.12329 0.00002 -0.00001 -0.00017 -0.00018 2.12311 D35 -0.97195 -0.00001 0.00044 -0.00169 -0.00125 -0.97320 D36 1.25470 0.00004 0.00063 -0.00088 -0.00026 1.25444 D37 -3.00158 0.00002 0.00050 -0.00169 -0.00118 -3.00276 D38 -3.11486 -0.00004 0.00020 -0.00136 -0.00117 -3.11603 D39 -0.88821 0.00001 0.00038 -0.00056 -0.00017 -0.88838 D40 1.13870 -0.00001 0.00026 -0.00136 -0.00110 1.13760 D41 1.04026 0.00000 0.00050 -0.00185 -0.00135 1.03891 D42 -3.01628 0.00006 0.00069 -0.00104 -0.00035 -3.01663 D43 -0.98937 0.00004 0.00057 -0.00185 -0.00127 -0.99065 D44 3.08369 -0.00001 -0.00032 0.00113 0.00081 3.08450 D45 -1.16904 0.00000 -0.00022 0.00077 0.00055 -1.16849 D46 0.95480 0.00001 -0.00004 0.00067 0.00062 0.95542 D47 1.08928 -0.00003 -0.00052 0.00147 0.00096 1.09024 D48 3.11974 -0.00002 -0.00042 0.00112 0.00070 3.12044 D49 -1.03960 -0.00001 -0.00024 0.00101 0.00077 -1.03883 D50 -1.03653 0.00001 -0.00026 0.00113 0.00087 -1.03566 D51 0.99392 0.00001 -0.00016 0.00077 0.00061 0.99453 D52 3.11777 0.00003 0.00002 0.00067 0.00068 3.11845 D53 -0.00625 0.00001 -0.00044 0.00194 0.00150 -0.00476 D54 -2.21062 -0.00007 -0.00069 0.00158 0.00088 -2.20974 D55 2.09212 -0.00005 -0.00092 0.00375 0.00283 2.09495 D56 2.19585 0.00009 -0.00025 0.00290 0.00264 2.19849 D57 -0.00852 0.00001 -0.00050 0.00254 0.00203 -0.00649 D58 -1.98897 0.00002 -0.00073 0.00471 0.00398 -1.98499 D59 -2.11011 0.00013 -0.00049 0.00291 0.00242 -2.10769 D60 1.96870 0.00005 -0.00074 0.00255 0.00181 1.97051 D61 -0.01174 0.00006 -0.00096 0.00472 0.00375 -0.00799 D62 -1.87717 -0.00003 0.00084 0.00233 0.00317 -1.87400 D63 2.30008 -0.00004 0.00088 0.00195 0.00283 2.30290 D64 0.20097 -0.00005 0.00093 0.00183 0.00276 0.20372 D65 1.89469 -0.00009 0.00053 -0.00930 -0.00877 1.88592 D66 -0.18126 -0.00009 0.00069 -0.00988 -0.00919 -0.19045 D67 -2.28087 -0.00008 0.00051 -0.00943 -0.00892 -2.28979 D68 -0.00020 -0.00001 0.00002 -0.00058 -0.00056 -0.00076 D69 2.11232 -0.00002 -0.00009 -0.00055 -0.00065 2.11167 D70 -2.11292 -0.00002 -0.00012 -0.00068 -0.00080 -2.11372 D71 -2.11111 -0.00001 0.00029 -0.00129 -0.00101 -2.11212 D72 0.00140 -0.00001 0.00018 -0.00127 -0.00109 0.00031 D73 2.05935 -0.00002 0.00015 -0.00140 -0.00124 2.05811 D74 2.11301 0.00002 0.00020 -0.00065 -0.00045 2.11256 D75 -2.05766 0.00001 0.00009 -0.00063 -0.00054 -2.05820 D76 0.00029 0.00000 0.00006 -0.00075 -0.00069 -0.00040 D77 -0.31807 -0.00006 -0.00057 -0.00806 -0.00864 -0.32671 D78 1.75160 0.00017 -0.00020 -0.00667 -0.00687 1.74473 D79 -2.32727 -0.00005 -0.00006 -0.00776 -0.00781 -2.33508 D80 0.30981 0.00012 -0.00010 0.01149 0.01139 0.32120 D81 -1.76367 0.00011 -0.00089 0.01246 0.01157 -1.75210 D82 2.31885 0.00006 -0.00082 0.01095 0.01013 2.32899 Item Value Threshold Converged? Maximum Force 0.000392 0.000450 YES RMS Force 0.000079 0.000300 YES Maximum Displacement 0.019546 0.001800 NO RMS Displacement 0.003050 0.001200 NO Predicted change in Energy=-4.527785D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.872798 -0.149115 -0.160053 2 6 0 -1.366330 -0.245284 -0.318397 3 6 0 -2.276136 2.182244 -0.064129 4 6 0 -3.341536 1.101951 -0.029953 5 1 0 -3.459127 -1.053869 -0.149052 6 1 0 -4.373003 1.384979 0.106340 7 6 0 -1.024251 0.578097 -1.590771 8 1 0 -1.359544 0.065368 -2.512702 9 6 0 -1.564603 2.030755 -1.437108 10 1 0 -2.208610 2.364397 -2.272924 11 1 0 -2.688340 3.203697 0.047231 12 1 0 -1.005028 -1.286607 -0.422716 13 6 0 -1.266351 1.872656 1.071449 14 1 0 -0.443143 2.608754 1.037301 15 1 0 -1.760837 2.000001 2.049734 16 6 0 -0.726668 0.433854 0.920173 17 1 0 0.372471 0.434151 0.808991 18 1 0 -0.950189 -0.160360 1.822950 19 8 0 0.400894 0.721546 -1.771648 20 8 0 -0.401155 2.880290 -1.532176 21 6 0 0.788306 2.073322 -1.469478 22 1 0 1.208383 2.118674 -0.454050 23 1 0 1.456241 2.410143 -2.274884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517816 0.000000 3 C 2.408411 2.604859 0.000000 4 C 1.342314 2.408252 1.517655 0.000000 5 H 1.078185 2.249952 3.446608 2.162308 0.000000 6 H 2.162180 3.446482 2.249787 1.078242 2.616940 7 C 2.448044 1.553676 2.543844 2.842602 3.266571 8 H 2.805512 2.216196 3.364047 3.341681 3.353770 9 C 2.845010 2.543852 1.553802 2.449541 3.842293 10 H 3.350092 3.367498 2.217322 2.812154 4.214163 11 H 3.364274 3.711719 1.107104 2.202262 4.331225 12 H 2.202600 1.107148 3.711769 3.364334 2.480254 13 C 2.860914 2.535219 1.550822 2.472542 3.855184 14 H 3.865582 3.291766 2.180579 3.436592 4.890644 15 H 3.276937 3.287094 2.183383 2.762282 4.128556 16 C 2.472370 1.550629 2.535068 2.861228 3.289817 17 H 3.436716 2.180840 3.291395 3.865699 4.220567 18 H 2.762038 2.183060 3.287400 3.277990 3.313898 19 O 3.751313 2.483904 3.495104 4.145358 4.548041 20 O 4.143554 3.489131 2.481529 3.750334 5.171251 21 C 4.478561 3.367993 3.373081 4.480110 5.437236 22 H 4.678177 3.497977 3.506843 4.681382 5.651875 23 H 5.455538 4.341203 4.343963 5.456166 6.378039 6 7 8 9 10 6 H 0.000000 7 C 3.839972 0.000000 8 H 4.204959 1.106919 0.000000 9 C 3.269001 1.557501 2.249822 0.000000 10 H 3.362254 2.249202 2.462507 1.106639 0.000000 11 H 2.479782 3.513690 4.262400 2.200417 2.513500 12 H 4.331343 2.200419 2.514271 3.513831 4.266347 13 C 3.289461 2.970170 4.015110 2.531168 3.509201 14 H 4.219966 3.371649 4.462188 2.777491 3.759545 15 H 3.313374 3.977141 4.971887 3.492495 4.361039 16 C 3.855220 2.532627 3.510120 2.967996 4.014849 17 H 4.890533 2.780361 3.764242 3.368435 4.459375 18 H 4.129222 3.493465 4.360780 3.975735 4.973350 19 O 5.172724 1.443722 2.019622 2.385188 3.124059 20 O 4.549315 2.385744 3.131090 1.443731 2.020333 21 C 5.440233 2.352822 3.119848 2.353517 3.116369 22 H 5.657226 2.941116 3.879222 2.943396 3.878727 23 H 6.379755 3.158678 3.671945 3.157737 3.665138 11 12 13 14 15 11 H 0.000000 12 H 4.818425 0.000000 13 C 2.200624 3.504535 0.000000 14 H 2.524898 4.197762 1.104843 0.000000 15 H 2.513795 4.181633 1.103529 1.769723 0.000000 16 C 3.504599 2.200187 1.544115 2.196428 2.190486 17 H 4.197526 2.524997 2.196341 2.333720 2.922727 18 H 4.182252 2.512858 2.190404 2.922727 2.318565 19 O 4.360362 2.798020 3.491126 3.487714 4.572799 20 O 2.798273 4.354147 2.922799 2.584127 3.931123 21 C 3.957932 3.949795 3.273865 2.843783 4.346075 22 H 4.075905 4.061540 2.917529 2.278561 3.885779 23 H 4.816585 4.811895 4.347337 3.823307 5.405565 16 17 18 19 20 16 C 0.000000 17 H 1.104748 0.000000 18 H 1.103657 1.769459 0.000000 19 O 2.932587 2.596748 3.940092 0.000000 20 O 3.479228 3.473205 4.561126 2.315341 0.000000 21 C 3.270082 2.837467 4.341864 1.438295 1.438731 22 H 2.910589 2.265311 3.877906 2.083283 2.081592 23 H 4.345020 3.819605 5.402836 2.053866 2.054890 21 22 23 21 C 0.000000 22 H 1.099826 0.000000 23 H 1.099211 1.860598 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.020080 0.678903 -0.653877 2 6 0 0.790200 1.303056 -0.020163 3 6 0 0.795651 -1.301730 -0.038809 4 6 0 2.022290 -0.663370 -0.664212 5 1 0 2.798358 1.320574 -1.034696 6 1 0 2.803668 -1.296294 -1.053393 7 6 0 -0.418148 0.782781 -0.846674 8 1 0 -0.452849 1.240638 -1.853864 9 6 0 -0.417314 -0.774700 -0.854441 10 1 0 -0.458085 -1.221834 -1.865905 11 1 0 0.823236 -2.408322 -0.058105 12 1 0 0.813033 2.409964 -0.023078 13 6 0 0.695635 -0.782005 1.418905 14 1 0 -0.222058 -1.182409 1.886016 15 1 0 1.543393 -1.171341 2.008394 16 6 0 0.691766 0.762068 1.429697 17 1 0 -0.227688 1.151245 1.902574 18 1 0 1.537522 1.147157 2.025065 19 8 0 -1.678680 1.157625 -0.250954 20 8 0 -1.672458 -1.157707 -0.252544 21 6 0 -2.294140 -0.001836 0.336880 22 1 0 -2.116217 -0.003896 1.422217 23 1 0 -3.349330 -0.003823 0.028926 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9947281 1.1849243 1.0822266 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 389.1803707269 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: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\2\at3815minexopdtex2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001088 0.000117 0.000165 Ang= 0.13 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) = -0.113669084701 A.U. after 10 cycles NFock= 9 Conv=0.71D-08 -V/T= 0.9970 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 -0.000108640 0.000312808 -0.000164743 2 6 -0.000026746 -0.000014148 0.000083848 3 6 0.000067723 -0.000041218 0.000033179 4 6 0.000076643 -0.000320518 0.000009268 5 1 0.000019020 0.000028327 0.000086767 6 1 0.000041602 -0.000013817 0.000000463 7 6 -0.000009302 -0.000049646 -0.000140012 8 1 0.000013295 0.000072767 -0.000028917 9 6 -0.000110995 -0.000073449 0.000077312 10 1 -0.000048464 0.000008127 -0.000035620 11 1 -0.000009983 0.000003175 0.000032495 12 1 -0.000023076 -0.000007911 0.000004304 13 6 -0.000029343 0.000040097 -0.000040590 14 1 -0.000000199 -0.000011752 0.000010935 15 1 -0.000007626 -0.000001763 0.000019718 16 6 0.000021981 -0.000019062 0.000036753 17 1 0.000004466 0.000001785 -0.000011961 18 1 -0.000001321 0.000010153 -0.000000370 19 8 -0.000033406 -0.000083557 0.000165239 20 8 0.000062095 0.000058771 -0.000164085 21 6 0.000078637 0.000144622 0.000383747 22 1 -0.000040747 -0.000086938 -0.000332439 23 1 0.000064386 0.000043145 -0.000025291 ------------------------------------------------------------------- Cartesian Forces: Max 0.000383747 RMS 0.000101204 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000326077 RMS 0.000045667 Search for a local minimum. Step number 24 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 20 19 21 22 23 24 DE= -4.61D-06 DEPred=-4.53D-06 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 3.11D-02 DXNew= 3.3941D+00 9.3162D-02 Trust test= 1.02D+00 RLast= 3.11D-02 DXMaxT set to 2.02D+00 ITU= 1 1 0 0 0 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 1 0 Eigenvalues --- 0.00311 0.00475 0.00593 0.00672 0.01583 Eigenvalues --- 0.02105 0.02140 0.02597 0.03020 0.03519 Eigenvalues --- 0.04040 0.04415 0.04597 0.04985 0.05148 Eigenvalues --- 0.05214 0.05256 0.05770 0.06836 0.07295 Eigenvalues --- 0.07590 0.07782 0.07917 0.07963 0.08045 Eigenvalues --- 0.08501 0.08886 0.09286 0.10081 0.10503 Eigenvalues --- 0.11480 0.11865 0.12301 0.15506 0.15993 Eigenvalues --- 0.16307 0.18950 0.21399 0.22719 0.25181 Eigenvalues --- 0.26169 0.26835 0.26937 0.27295 0.27965 Eigenvalues --- 0.29769 0.30135 0.30553 0.31028 0.31464 Eigenvalues --- 0.31504 0.31520 0.31581 0.31583 0.31594 Eigenvalues --- 0.31601 0.31623 0.31722 0.32070 0.35965 Eigenvalues --- 0.39800 0.48739 0.66212 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 RFO step: Lambda=-7.76612318D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.17181 -0.01263 -0.08253 -0.07665 Iteration 1 RMS(Cart)= 0.00178812 RMS(Int)= 0.00000594 Iteration 2 RMS(Cart)= 0.00000410 RMS(Int)= 0.00000490 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000490 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86826 -0.00002 0.00004 0.00026 0.00030 2.86856 R2 2.53661 -0.00031 0.00008 -0.00056 -0.00048 2.53613 R3 2.03747 -0.00003 -0.00001 -0.00006 -0.00007 2.03740 R4 2.93602 0.00004 -0.00016 0.00017 0.00001 2.93603 R5 2.09221 0.00000 0.00000 0.00006 0.00006 2.09226 R6 2.93026 0.00001 -0.00008 0.00010 0.00002 2.93029 R7 2.86795 0.00002 0.00010 0.00036 0.00047 2.86842 R8 2.93626 0.00003 -0.00036 0.00005 -0.00031 2.93595 R9 2.09212 0.00001 0.00000 0.00011 0.00011 2.09223 R10 2.93063 -0.00003 -0.00010 -0.00012 -0.00022 2.93041 R11 2.03758 -0.00004 0.00001 -0.00010 -0.00009 2.03749 R12 2.09177 -0.00001 -0.00015 -0.00010 -0.00025 2.09152 R13 2.94325 -0.00003 0.00035 -0.00014 0.00020 2.94345 R14 2.72824 -0.00001 0.00031 -0.00023 0.00008 2.72832 R15 2.09124 0.00006 -0.00014 0.00019 0.00005 2.09129 R16 2.72826 0.00014 0.00038 0.00008 0.00046 2.72871 R17 2.08785 -0.00001 -0.00003 -0.00010 -0.00012 2.08773 R18 2.08537 0.00002 0.00003 0.00007 0.00011 2.08548 R19 2.91796 -0.00002 0.00006 -0.00005 0.00001 2.91796 R20 2.08767 0.00001 0.00005 0.00000 0.00004 2.08771 R21 2.08561 -0.00001 0.00002 -0.00006 -0.00004 2.08557 R22 2.71798 0.00009 0.00043 0.00035 0.00078 2.71876 R23 2.71881 0.00005 -0.00047 -0.00021 -0.00068 2.71813 R24 2.07837 -0.00033 -0.00024 -0.00095 -0.00120 2.07717 R25 2.07721 0.00007 -0.00015 0.00031 0.00016 2.07737 A1 1.99957 0.00004 -0.00002 0.00010 0.00007 1.99964 A2 2.08018 -0.00001 -0.00010 -0.00011 -0.00022 2.07997 A3 2.20336 -0.00003 0.00014 -0.00002 0.00011 2.20347 A4 1.84459 -0.00002 0.00005 0.00041 0.00045 1.84504 A5 1.97503 0.00001 -0.00003 -0.00010 -0.00013 1.97490 A6 1.87376 0.00000 -0.00016 0.00031 0.00016 1.87392 A7 1.92776 0.00000 -0.00001 0.00010 0.00009 1.92785 A8 1.90837 0.00003 0.00016 -0.00070 -0.00055 1.90783 A9 1.93112 -0.00001 0.00000 -0.00002 -0.00002 1.93110 A10 1.84623 -0.00002 -0.00041 -0.00007 -0.00049 1.84575 A11 1.97481 0.00002 0.00001 -0.00007 -0.00006 1.97474 A12 1.87392 -0.00001 -0.00016 -0.00004 -0.00020 1.87373 A13 1.92766 0.00000 -0.00012 0.00026 0.00014 1.92780 A14 1.90646 0.00004 0.00062 0.00018 0.00080 1.90726 A15 1.93153 -0.00003 0.00008 -0.00025 -0.00017 1.93136 A16 1.99996 0.00003 -0.00001 -0.00007 -0.00008 1.99988 A17 2.20303 -0.00002 0.00010 0.00016 0.00026 2.20329 A18 2.08008 -0.00001 -0.00009 -0.00008 -0.00017 2.07991 A19 1.94971 0.00004 0.00008 0.00087 0.00095 1.95066 A20 1.91463 -0.00002 -0.00008 -0.00011 -0.00018 1.91445 A21 1.95261 -0.00001 -0.00022 -0.00128 -0.00149 1.95112 A22 1.99227 -0.00003 0.00000 -0.00020 -0.00020 1.99207 A23 1.81387 0.00001 0.00018 0.00019 0.00037 1.81424 A24 1.83606 0.00002 0.00004 0.00044 0.00047 1.83653 A25 1.91451 -0.00002 0.00004 0.00005 0.00009 1.91460 A26 1.95141 0.00002 -0.00019 0.00028 0.00009 1.95151 A27 1.94964 0.00002 0.00078 -0.00021 0.00057 1.95021 A28 1.99169 -0.00001 0.00008 0.00011 0.00019 1.99189 A29 1.83666 0.00000 -0.00034 0.00003 -0.00033 1.83633 A30 1.81505 -0.00001 -0.00035 -0.00030 -0.00065 1.81440 A31 1.90659 0.00001 0.00021 0.00019 0.00040 1.90699 A32 1.91169 0.00001 -0.00008 0.00006 -0.00003 1.91167 A33 1.91968 -0.00001 0.00001 0.00003 0.00004 1.91972 A34 1.85916 0.00000 -0.00019 0.00004 -0.00015 1.85901 A35 1.93624 0.00001 0.00014 -0.00022 -0.00008 1.93616 A36 1.92943 -0.00001 -0.00010 -0.00008 -0.00018 1.92925 A37 1.92003 -0.00003 0.00001 -0.00009 -0.00008 1.91995 A38 1.90726 0.00000 0.00005 -0.00024 -0.00020 1.90706 A39 1.91136 0.00001 -0.00006 0.00033 0.00027 1.91163 A40 1.93622 0.00002 0.00006 -0.00027 -0.00021 1.93601 A41 1.92918 -0.00001 -0.00007 0.00006 -0.00001 1.92917 A42 1.85872 0.00000 0.00002 0.00022 0.00025 1.85897 A43 1.91023 0.00004 0.00000 0.00024 0.00020 1.91043 A44 1.91063 0.00000 0.00023 0.00006 0.00026 1.91089 A45 1.87057 -0.00005 -0.00017 0.00056 0.00037 1.87094 A46 1.91304 -0.00006 -0.00087 -0.00057 -0.00143 1.91161 A47 1.87311 0.00003 0.00045 -0.00033 0.00012 1.87323 A48 1.91015 0.00011 0.00041 0.00125 0.00165 1.91181 A49 1.87399 0.00001 0.00027 -0.00034 -0.00006 1.87393 A50 2.01724 -0.00005 -0.00007 -0.00051 -0.00058 2.01666 D1 -1.03092 -0.00003 0.00010 -0.00071 -0.00061 -1.03153 D2 3.14056 -0.00002 0.00010 -0.00104 -0.00094 3.13962 D3 1.00465 -0.00001 0.00023 -0.00117 -0.00094 1.00371 D4 2.12305 0.00002 -0.00032 0.00204 0.00172 2.12477 D5 0.01135 0.00003 -0.00032 0.00171 0.00139 0.01274 D6 -2.12456 0.00004 -0.00019 0.00158 0.00139 -2.12318 D7 -0.00129 0.00002 -0.00019 0.00163 0.00143 0.00014 D8 -3.12618 0.00002 -0.00003 0.00093 0.00089 -3.12529 D9 3.12690 -0.00003 0.00026 -0.00135 -0.00109 3.12581 D10 0.00201 -0.00003 0.00042 -0.00205 -0.00163 0.00038 D11 -1.24719 0.00001 -0.00045 -0.00202 -0.00247 -1.24966 D12 0.98001 -0.00002 -0.00046 -0.00171 -0.00216 0.97785 D13 3.01068 -0.00002 -0.00058 -0.00199 -0.00258 3.00809 D14 0.89494 0.00001 -0.00046 -0.00183 -0.00230 0.89265 D15 3.12215 -0.00002 -0.00047 -0.00152 -0.00199 3.12016 D16 -1.13037 -0.00002 -0.00060 -0.00181 -0.00241 -1.13278 D17 3.02401 0.00001 -0.00037 -0.00226 -0.00263 3.02138 D18 -1.03197 -0.00002 -0.00037 -0.00195 -0.00232 -1.03429 D19 0.99869 -0.00002 -0.00050 -0.00223 -0.00274 0.99595 D20 -0.95469 0.00003 -0.00005 -0.00009 -0.00014 -0.95484 D21 -3.08440 0.00001 -0.00016 0.00046 0.00030 -3.08410 D22 1.16892 0.00001 -0.00018 0.00014 -0.00003 1.16889 D23 1.03851 0.00001 0.00000 0.00020 0.00019 1.03870 D24 -1.09120 0.00000 -0.00011 0.00075 0.00064 -1.09056 D25 -3.12106 -0.00001 -0.00013 0.00043 0.00030 -3.12076 D26 -3.11764 0.00002 0.00009 -0.00016 -0.00007 -3.11771 D27 1.03584 0.00001 -0.00002 0.00039 0.00037 1.03621 D28 -0.99402 0.00000 -0.00004 0.00007 0.00004 -0.99398 D29 1.03120 0.00001 0.00044 -0.00088 -0.00044 1.03075 D30 -2.12583 0.00001 0.00029 -0.00023 0.00006 -2.12577 D31 -3.13945 0.00001 0.00001 -0.00065 -0.00063 -3.14008 D32 -0.01329 0.00000 -0.00014 0.00000 -0.00013 -0.01342 D33 -1.00305 -0.00002 0.00000 -0.00104 -0.00103 -1.00409 D34 2.12311 -0.00003 -0.00015 -0.00039 -0.00053 2.12257 D35 -0.97320 0.00001 -0.00075 -0.00150 -0.00226 -0.97546 D36 1.25444 0.00000 -0.00075 -0.00111 -0.00186 1.25258 D37 -3.00276 0.00002 -0.00081 -0.00144 -0.00225 -3.00501 D38 -3.11603 0.00000 -0.00043 -0.00153 -0.00196 -3.11798 D39 -0.88838 -0.00001 -0.00043 -0.00113 -0.00156 -0.88994 D40 1.13760 0.00001 -0.00049 -0.00146 -0.00195 1.13565 D41 1.03891 0.00001 -0.00086 -0.00150 -0.00236 1.03656 D42 -3.01663 0.00000 -0.00086 -0.00110 -0.00196 -3.01859 D43 -0.99065 0.00002 -0.00092 -0.00144 -0.00235 -0.99300 D44 3.08450 -0.00001 0.00051 -0.00040 0.00011 3.08460 D45 -1.16849 0.00000 0.00035 -0.00021 0.00014 -1.16835 D46 0.95542 -0.00002 0.00019 -0.00026 -0.00008 0.95535 D47 1.09024 0.00000 0.00077 -0.00039 0.00038 1.09062 D48 3.12044 0.00000 0.00061 -0.00020 0.00041 3.12085 D49 -1.03883 -0.00002 0.00044 -0.00025 0.00020 -1.03863 D50 -1.03566 -0.00001 0.00046 -0.00067 -0.00021 -1.03588 D51 0.99453 -0.00001 0.00030 -0.00049 -0.00018 0.99435 D52 3.11845 -0.00003 0.00014 -0.00054 -0.00040 3.11805 D53 -0.00476 0.00001 0.00080 0.00242 0.00322 -0.00154 D54 -2.20974 0.00001 0.00095 0.00192 0.00287 -2.20687 D55 2.09495 0.00002 0.00154 0.00221 0.00375 2.09870 D56 2.19849 0.00002 0.00084 0.00334 0.00418 2.20267 D57 -0.00649 0.00002 0.00099 0.00284 0.00383 -0.00266 D58 -1.98499 0.00003 0.00158 0.00313 0.00471 -1.98028 D59 -2.10769 0.00003 0.00107 0.00374 0.00480 -2.10289 D60 1.97051 0.00002 0.00123 0.00324 0.00446 1.97497 D61 -0.00799 0.00004 0.00182 0.00353 0.00534 -0.00265 D62 -1.87400 -0.00001 -0.00080 -0.00450 -0.00529 -1.87930 D63 2.30290 -0.00005 -0.00089 -0.00498 -0.00587 2.29703 D64 0.20372 -0.00003 -0.00098 -0.00504 -0.00602 0.19770 D65 1.88592 -0.00005 -0.00185 -0.00088 -0.00273 1.88319 D66 -0.19045 -0.00003 -0.00210 -0.00084 -0.00294 -0.19339 D67 -2.28979 -0.00002 -0.00188 -0.00084 -0.00272 -2.29251 D68 -0.00076 0.00000 -0.00014 0.00055 0.00041 -0.00034 D69 2.11167 0.00000 -0.00004 0.00001 -0.00003 2.11164 D70 -2.11372 0.00001 -0.00002 0.00016 0.00014 -2.11358 D71 -2.11212 -0.00001 -0.00051 0.00045 -0.00006 -2.11218 D72 0.00031 -0.00001 -0.00041 -0.00010 -0.00051 -0.00020 D73 2.05811 0.00000 -0.00039 0.00005 -0.00034 2.05776 D74 2.11256 -0.00001 -0.00030 0.00059 0.00029 2.11285 D75 -2.05820 -0.00001 -0.00020 0.00005 -0.00015 -2.05835 D76 -0.00040 0.00000 -0.00018 0.00020 0.00001 -0.00039 D77 -0.32671 0.00002 -0.00027 0.00464 0.00437 -0.32233 D78 1.74473 0.00009 -0.00036 0.00614 0.00578 1.75051 D79 -2.33508 0.00001 -0.00072 0.00491 0.00420 -2.33088 D80 0.32120 0.00000 0.00157 -0.00221 -0.00065 0.32056 D81 -1.75210 0.00004 0.00248 -0.00253 -0.00005 -1.75216 D82 2.32899 0.00002 0.00213 -0.00248 -0.00035 2.32863 Item Value Threshold Converged? Maximum Force 0.000326 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.010307 0.001800 NO RMS Displacement 0.001787 0.001200 NO Predicted change in Energy=-1.868723D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.873802 -0.148601 -0.160818 2 6 0 -1.367178 -0.245849 -0.318543 3 6 0 -2.275279 2.182188 -0.064028 4 6 0 -3.341572 1.102438 -0.029592 5 1 0 -3.460448 -1.053094 -0.148952 6 1 0 -4.372683 1.386302 0.107275 7 6 0 -1.023214 0.577753 -1.590273 8 1 0 -1.355611 0.065450 -2.513330 9 6 0 -1.565104 2.030042 -1.437451 10 1 0 -2.210157 2.362436 -2.272990 11 1 0 -2.686830 3.203930 0.047660 12 1 0 -1.006717 -1.287495 -0.422873 13 6 0 -1.265820 1.871843 1.071472 14 1 0 -0.441940 2.607109 1.037733 15 1 0 -1.760296 1.999478 2.049789 16 6 0 -0.727331 0.432573 0.920339 17 1 0 0.371829 0.432183 0.809139 18 1 0 -0.951468 -0.161387 1.823106 19 8 0 0.402547 0.721612 -1.766259 20 8 0 -0.402361 2.880619 -1.535430 21 6 0 0.787872 2.075671 -1.469732 22 1 0 1.208914 2.124128 -0.455533 23 1 0 1.455295 2.410320 -2.276581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517976 0.000000 3 C 2.408355 2.604763 0.000000 4 C 1.342061 2.408236 1.517902 0.000000 5 H 1.078147 2.249929 3.446576 2.162104 0.000000 6 H 2.162047 3.446491 2.249863 1.078194 2.616961 7 C 2.448593 1.553682 2.543875 2.843555 3.267595 8 H 2.808031 2.216785 3.365331 3.344898 3.357345 9 C 2.844111 2.543779 1.553637 2.449154 3.841651 10 H 3.347686 3.366546 2.217260 2.810788 4.211961 11 H 3.364207 3.711679 1.107161 2.202482 4.331212 12 H 2.202671 1.107178 3.711700 3.364223 2.480075 13 C 2.861178 2.535160 1.550704 2.472464 3.855008 14 H 3.865801 3.291644 2.180727 3.436727 4.890470 15 H 3.277335 3.287101 2.183303 2.762054 4.128338 16 C 2.472651 1.550641 2.535009 2.861004 3.289455 17 H 3.436896 2.180721 3.291219 3.865497 4.220229 18 H 2.762515 2.183256 3.287262 3.277551 3.313477 19 O 3.750890 2.482698 3.493083 4.144813 4.548406 20 O 4.144123 3.490915 2.482066 3.750792 5.171878 21 C 4.479788 3.370302 3.371979 4.480346 5.438920 22 H 4.681957 3.503114 3.506600 4.683183 5.656118 23 H 5.455787 4.342293 4.343342 5.456139 6.378603 6 7 8 9 10 6 H 0.000000 7 C 3.841141 0.000000 8 H 4.208913 1.106787 0.000000 9 C 3.268498 1.557608 2.249672 0.000000 10 H 3.360806 2.249451 2.462551 1.106664 0.000000 11 H 2.479803 3.513865 4.263904 2.200417 2.514109 12 H 4.331279 2.200510 2.514398 3.513860 4.265348 13 C 3.289077 2.969581 4.015212 2.531658 3.509684 14 H 4.219818 3.370843 4.461488 2.778676 3.761295 15 H 3.312689 3.976763 4.972554 3.492832 4.361253 16 C 3.854772 2.532152 3.509928 2.968659 4.015033 17 H 4.890128 2.779301 3.762625 3.369277 4.460050 18 H 4.128454 3.493226 4.361132 3.976197 4.973126 19 O 5.172501 1.443766 2.019847 2.385740 3.126548 20 O 4.549167 2.385720 3.128922 1.443972 2.020058 21 C 5.439992 2.353364 3.118430 2.353640 3.116991 22 H 5.658212 2.943010 3.879365 2.944179 3.879431 23 H 6.379398 3.157899 3.668195 3.157778 3.665767 11 12 13 14 15 11 H 0.000000 12 H 4.818411 0.000000 13 C 2.200436 3.504514 0.000000 14 H 2.525069 4.197653 1.104777 0.000000 15 H 2.513502 4.181643 1.103586 1.769615 0.000000 16 C 3.504515 2.200207 1.544121 2.196323 2.190403 17 H 4.197360 2.524983 2.196209 2.333405 2.922599 18 H 4.181991 2.513085 2.190387 2.922499 2.318389 19 O 4.358493 2.797717 3.487004 3.482906 4.568704 20 O 2.798125 4.356168 2.925599 2.587961 3.933725 21 C 3.955882 3.953144 3.273670 2.842929 4.345802 22 H 4.073818 4.068078 2.918852 2.277813 3.886950 23 H 4.815508 4.813686 4.347859 3.823991 5.406135 16 17 18 19 20 16 C 0.000000 17 H 1.104771 0.000000 18 H 1.103637 1.769624 0.000000 19 O 2.928818 2.591793 3.936570 0.000000 20 O 3.482719 3.477242 4.564546 2.315701 0.000000 21 C 3.272315 2.840316 4.344251 1.438708 1.438371 22 H 2.916063 2.272176 3.883687 2.082134 2.081985 23 H 4.346911 3.822119 5.404962 2.054372 2.054598 21 22 23 21 C 0.000000 22 H 1.099193 0.000000 23 H 1.099295 1.859792 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.020849 0.673955 -0.657468 2 6 0 0.791910 1.302625 -0.026017 3 6 0 0.793936 -1.302127 -0.033001 4 6 0 2.021840 -0.668101 -0.660927 5 1 0 2.800305 1.313034 -1.040127 6 1 0 2.802521 -1.303918 -1.046642 7 6 0 -0.417913 0.780345 -0.849109 8 1 0 -0.455066 1.234875 -1.857573 9 6 0 -0.417398 -0.777260 -0.852130 10 1 0 -0.456934 -1.227671 -1.862214 11 1 0 0.820215 -2.408886 -0.047176 12 1 0 0.816376 2.409505 -0.033874 13 6 0 0.694531 -0.775838 1.422272 14 1 0 -0.223591 -1.172666 1.891433 15 1 0 1.541782 -1.163724 2.013553 16 6 0 0.693042 0.768276 1.426286 17 1 0 -0.225983 1.160730 1.897340 18 1 0 1.539378 1.154655 2.019956 19 8 0 -1.676370 1.157924 -0.250626 20 8 0 -1.674261 -1.157776 -0.251667 21 6 0 -2.294909 -0.000963 0.336119 22 1 0 -2.119657 -0.001217 1.421251 23 1 0 -3.349631 -0.001375 0.026263 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9948161 1.1848241 1.0820828 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 389.1727519755 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: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\2\at3815minexopdtex2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001843 0.000023 0.000399 Ang= 0.22 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) = -0.113671193453 A.U. after 11 cycles NFock= 10 Conv=0.29D-08 -V/T= 0.9970 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 0.000119297 0.000046311 -0.000012267 2 6 -0.000119748 -0.000039051 0.000030325 3 6 -0.000082147 -0.000056120 0.000053341 4 6 0.000051591 0.000022929 -0.000045862 5 1 -0.000003348 0.000007268 0.000021752 6 1 0.000015894 -0.000009259 0.000002839 7 6 0.000004873 0.000024037 -0.000025839 8 1 -0.000025952 0.000025232 -0.000025843 9 6 0.000139177 -0.000051363 0.000000177 10 1 -0.000057392 -0.000010103 -0.000024046 11 1 -0.000005938 -0.000017734 0.000012676 12 1 -0.000031553 0.000011582 0.000000093 13 6 -0.000013690 0.000010638 -0.000000564 14 1 0.000005368 0.000009779 -0.000008876 15 1 -0.000007020 0.000005070 0.000003995 16 6 0.000014695 -0.000003832 0.000025236 17 1 0.000009885 -0.000013892 -0.000006954 18 1 0.000001238 0.000000202 -0.000014724 19 8 -0.000040439 0.000100435 0.000044762 20 8 -0.000090682 0.000026938 -0.000060494 21 6 0.000088176 -0.000144944 0.000101519 22 1 -0.000004396 0.000016414 -0.000034779 23 1 0.000032109 0.000039462 -0.000036466 ------------------------------------------------------------------- Cartesian Forces: Max 0.000144944 RMS 0.000047542 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000117328 RMS 0.000021338 Search for a local minimum. Step number 25 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 20 19 21 22 23 24 25 DE= -2.11D-06 DEPred=-1.87D-06 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 2.19D-02 DXNew= 3.3941D+00 6.5564D-02 Trust test= 1.13D+00 RLast= 2.19D-02 DXMaxT set to 2.02D+00 ITU= 1 1 1 0 0 0 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 1 0 Eigenvalues --- 0.00336 0.00401 0.00540 0.00671 0.01576 Eigenvalues --- 0.02070 0.02129 0.02626 0.03011 0.03501 Eigenvalues --- 0.04050 0.04416 0.04612 0.04999 0.05155 Eigenvalues --- 0.05221 0.05242 0.05755 0.06851 0.07311 Eigenvalues --- 0.07561 0.07794 0.07946 0.07991 0.08099 Eigenvalues --- 0.08497 0.08898 0.09359 0.10113 0.10548 Eigenvalues --- 0.11473 0.12001 0.12797 0.15516 0.15994 Eigenvalues --- 0.16321 0.18972 0.21521 0.22459 0.25160 Eigenvalues --- 0.26289 0.26648 0.26942 0.27285 0.27808 Eigenvalues --- 0.29950 0.30578 0.30829 0.31396 0.31469 Eigenvalues --- 0.31497 0.31538 0.31581 0.31583 0.31591 Eigenvalues --- 0.31624 0.31668 0.31860 0.33701 0.35997 Eigenvalues --- 0.40080 0.48512 0.64905 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda=-1.54771067D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.09010 -0.04730 -0.03020 0.00352 -0.01611 Iteration 1 RMS(Cart)= 0.00070300 RMS(Int)= 0.00000101 Iteration 2 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000088 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86856 -0.00012 0.00002 -0.00033 -0.00031 2.86825 R2 2.53613 -0.00004 -0.00010 0.00003 -0.00006 2.53606 R3 2.03740 0.00000 -0.00001 0.00000 -0.00001 2.03739 R4 2.93603 0.00003 -0.00002 0.00016 0.00014 2.93617 R5 2.09226 -0.00002 0.00000 -0.00005 -0.00005 2.09222 R6 2.93029 0.00001 -0.00001 0.00002 0.00000 2.93029 R7 2.86842 -0.00009 0.00005 -0.00025 -0.00020 2.86822 R8 2.93595 0.00005 -0.00007 0.00007 0.00000 2.93595 R9 2.09223 -0.00001 0.00001 -0.00002 0.00000 2.09223 R10 2.93041 -0.00001 -0.00006 0.00003 -0.00003 2.93038 R11 2.03749 -0.00002 -0.00001 -0.00004 -0.00005 2.03744 R12 2.09152 0.00002 -0.00004 0.00001 -0.00003 2.09150 R13 2.94345 -0.00008 0.00011 -0.00021 -0.00009 2.94336 R14 2.72832 0.00000 0.00004 -0.00001 0.00003 2.72835 R15 2.09129 0.00005 0.00000 0.00014 0.00014 2.09143 R16 2.72871 -0.00001 0.00012 -0.00010 0.00002 2.72873 R17 2.08773 0.00001 -0.00002 0.00002 0.00000 2.08772 R18 2.08548 0.00001 0.00003 0.00003 0.00006 2.08553 R19 2.91796 0.00002 -0.00001 0.00010 0.00010 2.91806 R20 2.08771 0.00001 0.00001 0.00004 0.00004 2.08776 R21 2.08557 -0.00001 0.00001 -0.00005 -0.00004 2.08553 R22 2.71876 -0.00005 0.00018 -0.00021 -0.00004 2.71873 R23 2.71813 0.00008 -0.00008 0.00008 0.00000 2.71813 R24 2.07717 -0.00003 -0.00011 -0.00001 -0.00013 2.07705 R25 2.07737 0.00006 0.00002 0.00020 0.00022 2.07758 A1 1.99964 0.00002 0.00001 0.00010 0.00011 1.99975 A2 2.07997 0.00000 -0.00001 -0.00003 -0.00005 2.07992 A3 2.20347 -0.00002 0.00000 -0.00006 -0.00006 2.20341 A4 1.84504 -0.00001 -0.00002 0.00029 0.00027 1.84531 A5 1.97490 0.00000 -0.00001 -0.00018 -0.00019 1.97471 A6 1.87392 0.00000 0.00005 -0.00010 -0.00005 1.87387 A7 1.92785 0.00001 0.00004 0.00009 0.00013 1.92798 A8 1.90783 0.00000 -0.00001 -0.00021 -0.00022 1.90761 A9 1.93110 0.00000 -0.00005 0.00011 0.00006 1.93117 A10 1.84575 -0.00001 -0.00012 -0.00024 -0.00036 1.84539 A11 1.97474 0.00000 0.00001 -0.00012 -0.00011 1.97463 A12 1.87373 0.00001 -0.00004 0.00015 0.00012 1.87384 A13 1.92780 0.00001 0.00002 0.00013 0.00015 1.92795 A14 1.90726 0.00000 0.00018 0.00007 0.00026 1.90752 A15 1.93136 -0.00001 -0.00005 -0.00001 -0.00006 1.93130 A16 1.99988 0.00001 0.00000 -0.00004 -0.00004 1.99984 A17 2.20329 -0.00001 0.00001 0.00004 0.00004 2.20334 A18 2.07991 0.00000 0.00000 0.00000 -0.00001 2.07990 A19 1.95066 0.00001 0.00009 0.00026 0.00034 1.95100 A20 1.91445 0.00001 -0.00006 0.00005 0.00000 1.91444 A21 1.95112 0.00000 -0.00010 -0.00013 -0.00023 1.95089 A22 1.99207 -0.00003 -0.00004 -0.00030 -0.00035 1.99172 A23 1.81424 0.00002 0.00008 0.00025 0.00033 1.81456 A24 1.83653 -0.00001 0.00003 -0.00014 -0.00012 1.83641 A25 1.91460 -0.00001 0.00001 -0.00002 -0.00001 1.91458 A26 1.95151 0.00000 -0.00003 -0.00018 -0.00021 1.95130 A27 1.95021 0.00001 0.00026 0.00028 0.00054 1.95075 A28 1.99189 -0.00001 0.00000 -0.00016 -0.00016 1.99173 A29 1.83633 0.00001 -0.00012 0.00006 -0.00006 1.83627 A30 1.81440 0.00000 -0.00012 0.00006 -0.00006 1.81434 A31 1.90699 0.00000 0.00009 -0.00007 0.00002 1.90701 A32 1.91167 0.00000 -0.00004 -0.00002 -0.00006 1.91161 A33 1.91972 -0.00001 -0.00001 0.00005 0.00004 1.91977 A34 1.85901 0.00000 -0.00005 0.00000 -0.00005 1.85896 A35 1.93616 0.00001 0.00005 -0.00002 0.00003 1.93619 A36 1.92925 0.00000 -0.00004 0.00005 0.00001 1.92926 A37 1.91995 -0.00001 0.00001 -0.00012 -0.00011 1.91984 A38 1.90706 0.00000 -0.00001 -0.00007 -0.00009 1.90698 A39 1.91163 0.00000 0.00001 -0.00003 -0.00001 1.91161 A40 1.93601 0.00002 0.00000 0.00014 0.00014 1.93615 A41 1.92917 0.00000 -0.00002 0.00007 0.00005 1.92922 A42 1.85897 0.00000 0.00001 0.00001 0.00002 1.85899 A43 1.91043 0.00005 -0.00004 0.00017 0.00013 1.91056 A44 1.91089 0.00000 0.00000 -0.00014 -0.00015 1.91074 A45 1.87094 -0.00006 -0.00010 -0.00022 -0.00033 1.87061 A46 1.91161 0.00004 -0.00029 0.00026 -0.00003 1.91158 A47 1.87323 0.00003 0.00017 0.00004 0.00022 1.87344 A48 1.91181 0.00001 0.00026 0.00021 0.00047 1.91227 A49 1.87393 -0.00001 0.00006 -0.00024 -0.00019 1.87374 A50 2.01666 -0.00001 -0.00009 -0.00007 -0.00017 2.01649 D1 -1.03153 0.00001 -0.00022 0.00079 0.00057 -1.03096 D2 3.13962 0.00001 -0.00025 0.00059 0.00034 3.13997 D3 1.00371 0.00001 -0.00022 0.00064 0.00042 1.00413 D4 2.12477 0.00001 0.00018 0.00047 0.00065 2.12542 D5 0.01274 0.00001 0.00015 0.00027 0.00043 0.01316 D6 -2.12318 0.00001 0.00018 0.00033 0.00051 -2.12267 D7 0.00014 -0.00001 0.00028 -0.00084 -0.00056 -0.00042 D8 -3.12529 0.00000 -0.00001 -0.00041 -0.00042 -3.12571 D9 3.12581 -0.00001 -0.00015 -0.00050 -0.00065 3.12516 D10 0.00038 0.00000 -0.00044 -0.00007 -0.00051 -0.00013 D11 -1.24966 0.00001 -0.00018 -0.00043 -0.00061 -1.25028 D12 0.97785 -0.00001 -0.00022 -0.00060 -0.00081 0.97704 D13 3.00809 -0.00002 -0.00028 -0.00082 -0.00110 3.00700 D14 0.89265 0.00001 -0.00019 -0.00042 -0.00060 0.89204 D15 3.12016 -0.00001 -0.00022 -0.00058 -0.00080 3.11936 D16 -1.13278 -0.00002 -0.00028 -0.00081 -0.00109 -1.13387 D17 3.02138 0.00001 -0.00023 -0.00036 -0.00059 3.02079 D18 -1.03429 -0.00001 -0.00026 -0.00053 -0.00079 -1.03507 D19 0.99595 -0.00002 -0.00032 -0.00075 -0.00107 0.99488 D20 -0.95484 0.00001 0.00002 -0.00001 0.00001 -0.95483 D21 -3.08410 0.00000 0.00002 -0.00007 -0.00004 -3.08414 D22 1.16889 0.00001 0.00001 -0.00002 -0.00001 1.16887 D23 1.03870 0.00001 0.00002 0.00017 0.00019 1.03889 D24 -1.09056 -0.00001 0.00002 0.00011 0.00014 -1.09043 D25 -3.12076 0.00000 0.00001 0.00016 0.00017 -3.12059 D26 -3.11771 0.00002 0.00003 0.00021 0.00024 -3.11747 D27 1.03621 0.00000 0.00003 0.00016 0.00019 1.03640 D28 -0.99398 0.00001 0.00002 0.00020 0.00022 -0.99376 D29 1.03075 0.00000 -0.00007 0.00068 0.00061 1.03136 D30 -2.12577 0.00000 0.00020 0.00029 0.00049 -2.12528 D31 -3.14008 0.00001 -0.00012 0.00062 0.00050 -3.13959 D32 -0.01342 0.00000 0.00015 0.00022 0.00037 -0.01305 D33 -1.00409 0.00000 -0.00020 0.00064 0.00043 -1.00365 D34 2.12257 0.00000 0.00007 0.00024 0.00031 2.12288 D35 -0.97546 0.00001 -0.00032 -0.00047 -0.00079 -0.97625 D36 1.25258 -0.00001 -0.00033 -0.00084 -0.00117 1.25142 D37 -3.00501 0.00000 -0.00033 -0.00070 -0.00103 -3.00603 D38 -3.11798 0.00002 -0.00027 -0.00026 -0.00052 -3.11851 D39 -0.88994 -0.00001 -0.00027 -0.00063 -0.00090 -0.89084 D40 1.13565 0.00000 -0.00028 -0.00048 -0.00076 1.13489 D41 1.03656 0.00002 -0.00034 -0.00038 -0.00072 1.03584 D42 -3.01859 -0.00001 -0.00034 -0.00075 -0.00109 -3.01968 D43 -0.99300 0.00000 -0.00035 -0.00061 -0.00095 -0.99395 D44 3.08460 -0.00001 0.00011 -0.00011 0.00000 3.08460 D45 -1.16835 -0.00001 0.00008 -0.00016 -0.00009 -1.16844 D46 0.95535 -0.00001 0.00000 -0.00008 -0.00008 0.95527 D47 1.09062 0.00000 0.00018 0.00005 0.00022 1.09085 D48 3.12085 0.00000 0.00015 -0.00001 0.00014 3.12099 D49 -1.03863 -0.00001 0.00007 0.00008 0.00015 -1.03849 D50 -1.03588 -0.00001 0.00006 -0.00016 -0.00010 -1.03598 D51 0.99435 -0.00001 0.00003 -0.00021 -0.00018 0.99417 D52 3.11805 -0.00001 -0.00005 -0.00013 -0.00018 3.11787 D53 -0.00154 0.00000 0.00042 0.00054 0.00096 -0.00058 D54 -2.20687 0.00002 0.00044 0.00092 0.00137 -2.20550 D55 2.09870 0.00001 0.00066 0.00089 0.00155 2.10025 D56 2.20267 0.00000 0.00046 0.00069 0.00115 2.20382 D57 -0.00266 0.00001 0.00048 0.00107 0.00156 -0.00110 D58 -1.98028 0.00001 0.00070 0.00104 0.00174 -1.97854 D59 -2.10289 0.00000 0.00055 0.00075 0.00130 -2.10159 D60 1.97497 0.00002 0.00057 0.00114 0.00171 1.97668 D61 -0.00265 0.00001 0.00079 0.00111 0.00189 -0.00076 D62 -1.87930 0.00001 -0.00015 -0.00033 -0.00048 -1.87977 D63 2.29703 -0.00002 -0.00025 -0.00072 -0.00097 2.29606 D64 0.19770 0.00001 -0.00025 -0.00042 -0.00068 0.19703 D65 1.88319 -0.00001 -0.00099 -0.00121 -0.00220 1.88098 D66 -0.19339 -0.00002 -0.00107 -0.00136 -0.00244 -0.19583 D67 -2.29251 -0.00001 -0.00097 -0.00124 -0.00220 -2.29471 D68 -0.00034 0.00000 0.00003 -0.00008 -0.00005 -0.00039 D69 2.11164 0.00000 0.00002 -0.00016 -0.00013 2.11151 D70 -2.11358 0.00001 0.00002 -0.00001 0.00001 -2.11357 D71 -2.11218 0.00000 -0.00010 -0.00002 -0.00012 -2.11230 D72 -0.00020 0.00000 -0.00011 -0.00010 -0.00021 -0.00041 D73 2.05776 0.00001 -0.00011 0.00005 -0.00006 2.05770 D74 2.11285 -0.00001 -0.00004 -0.00004 -0.00008 2.11277 D75 -2.05835 -0.00001 -0.00005 -0.00012 -0.00017 -2.05852 D76 -0.00039 0.00000 -0.00005 0.00003 -0.00002 -0.00041 D77 -0.32233 -0.00001 -0.00039 -0.00039 -0.00078 -0.32311 D78 1.75051 -0.00001 -0.00030 -0.00012 -0.00042 1.75008 D79 -2.33088 0.00002 -0.00049 -0.00002 -0.00051 -2.33139 D80 0.32056 0.00001 0.00095 0.00110 0.00205 0.32260 D81 -1.75216 0.00000 0.00121 0.00081 0.00202 -1.75014 D82 2.32863 0.00001 0.00112 0.00093 0.00204 2.33068 Item Value Threshold Converged? Maximum Force 0.000117 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.003814 0.001800 NO RMS Displacement 0.000703 0.001200 YES Predicted change in Energy=-2.938765D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.873831 -0.148363 -0.160570 2 6 0 -1.367437 -0.246038 -0.318640 3 6 0 -2.274895 2.182181 -0.064068 4 6 0 -3.341376 1.102762 -0.029705 5 1 0 -3.460646 -1.052731 -0.148121 6 1 0 -4.372414 1.386887 0.106952 7 6 0 -1.023089 0.577626 -1.590316 8 1 0 -1.355031 0.065607 -2.513678 9 6 0 -1.565328 2.029762 -1.437776 10 1 0 -2.211231 2.361376 -2.273068 11 1 0 -2.686297 3.203958 0.047828 12 1 0 -1.007502 -1.287838 -0.422986 13 6 0 -1.265369 1.871612 1.071290 14 1 0 -0.441359 2.606728 1.037511 15 1 0 -1.759756 1.999387 2.049668 16 6 0 -0.727171 0.432181 0.920140 17 1 0 0.371985 0.431419 0.808663 18 1 0 -0.951308 -0.161737 1.822909 19 8 0 0.402775 0.721921 -1.765227 20 8 0 -0.402934 2.880635 -1.537448 21 6 0 0.787524 2.076233 -1.469200 22 1 0 1.207332 2.125436 -0.454598 23 1 0 1.456003 2.410642 -2.275430 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517810 0.000000 3 C 2.408210 2.604714 0.000000 4 C 1.342027 2.408148 1.517797 0.000000 5 H 1.078142 2.249746 3.446409 2.162036 0.000000 6 H 2.162016 3.446368 2.249739 1.078166 2.616891 7 C 2.448771 1.553756 2.543826 2.843542 3.267978 8 H 2.808853 2.217086 3.365506 3.345352 3.358595 9 C 2.843881 2.543795 1.553638 2.448742 3.841511 10 H 3.346711 3.366064 2.217170 2.809629 4.211006 11 H 3.364024 3.711625 1.107159 2.202309 4.330983 12 H 2.202373 1.107154 3.711623 3.364016 2.479666 13 C 2.860931 2.535106 1.550688 2.472473 3.854606 14 H 3.865597 3.291662 2.180727 3.436708 4.890139 15 H 3.277064 3.287055 2.183269 2.762110 4.127800 16 C 2.472472 1.550644 2.535077 2.861110 3.289078 17 H 3.436696 2.180676 3.291323 3.865568 4.219858 18 H 2.762330 2.183232 3.287327 3.277737 3.312946 19 O 3.750795 2.482582 3.492308 4.144363 4.548676 20 O 4.144388 3.491682 2.482524 3.750808 5.172157 21 C 4.479605 3.370548 3.371058 4.479689 5.438991 22 H 4.681080 3.503114 3.504517 4.681574 5.655502 23 H 5.456061 4.342671 4.343031 5.456068 6.379173 6 7 8 9 10 6 H 0.000000 7 C 3.841042 0.000000 8 H 4.209286 1.106773 0.000000 9 C 3.267905 1.557559 2.249376 0.000000 10 H 3.359291 2.249355 2.462017 1.106739 0.000000 11 H 2.479563 3.513887 4.264133 2.200529 2.514396 12 H 4.331007 2.200649 2.514674 3.513892 4.264801 13 C 3.289169 2.969384 4.015182 2.531876 3.509879 14 H 4.219851 3.370628 4.461282 2.779072 3.761991 15 H 3.312897 3.976628 4.972669 3.492992 4.361297 16 C 3.854936 2.532017 3.509942 2.968929 4.015072 17 H 4.890260 2.778976 3.762228 3.369625 4.460360 18 H 4.128766 3.493124 4.361269 3.976400 4.972981 19 O 5.172008 1.443781 2.020101 2.385603 3.127098 20 O 4.548858 2.385631 3.127922 1.443981 2.020076 21 C 5.439156 2.353468 3.118348 2.353521 3.117699 22 H 5.656355 2.942847 3.879228 2.943372 3.879313 23 H 6.379206 3.158358 3.668496 3.158351 3.667566 11 12 13 14 15 11 H 0.000000 12 H 4.818325 0.000000 13 C 2.200377 3.504494 0.000000 14 H 2.525055 4.197763 1.104775 0.000000 15 H 2.513331 4.181597 1.103617 1.769603 0.000000 16 C 3.504547 2.200236 1.544171 2.196387 2.190480 17 H 4.197492 2.525033 2.196374 2.333639 2.922831 18 H 4.181986 2.513028 2.190451 2.922550 2.318505 19 O 4.357757 2.798147 3.485731 3.481436 4.567481 20 O 2.798461 4.357028 2.927018 2.589771 3.935094 21 C 3.954817 3.953942 3.272664 2.841686 4.344764 22 H 4.071362 4.069021 2.916678 2.275129 3.884694 23 H 4.815136 4.814474 4.347063 3.822828 5.405249 16 17 18 19 20 16 C 0.000000 17 H 1.104795 0.000000 18 H 1.103617 1.769642 0.000000 19 O 2.927784 2.590415 3.935621 0.000000 20 O 3.484220 3.478994 4.566042 2.315403 0.000000 21 C 3.272026 2.840202 4.343965 1.438688 1.438371 22 H 2.915359 2.272296 3.883031 2.082046 2.082269 23 H 4.346519 3.821525 5.404505 2.054598 2.054546 21 22 23 21 C 0.000000 22 H 1.099125 0.000000 23 H 1.099409 1.859734 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.021155 0.671894 -0.658464 2 6 0 0.792609 1.302425 -0.028502 3 6 0 0.793246 -1.302288 -0.030516 4 6 0 2.021315 -0.670133 -0.659749 5 1 0 2.801188 1.309812 -1.041867 6 1 0 2.801511 -1.307077 -1.044507 7 6 0 -0.417727 0.779167 -0.850358 8 1 0 -0.455402 1.231862 -1.859612 9 6 0 -0.417539 -0.778392 -0.851079 10 1 0 -0.456217 -1.230155 -1.860675 11 1 0 0.819141 -2.409079 -0.042492 12 1 0 0.817894 2.409244 -0.038604 13 6 0 0.694049 -0.773166 1.423727 14 1 0 -0.224246 -1.168680 1.893653 15 1 0 1.541120 -1.160395 2.015752 16 6 0 0.693340 0.771005 1.424850 17 1 0 -0.225540 1.164958 1.894991 18 1 0 1.539823 1.158109 2.017798 19 8 0 -1.675704 1.157730 -0.251453 20 8 0 -1.675193 -1.157673 -0.251468 21 6 0 -2.294482 -0.000309 0.336665 22 1 0 -2.118251 0.000121 1.421570 23 1 0 -3.349647 -0.000390 0.027916 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9948317 1.1848740 1.0821855 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 389.1779664182 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: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\2\at3815minexopdtex2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000817 -0.000004 0.000167 Ang= 0.10 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) = -0.113671505721 A.U. after 9 cycles NFock= 8 Conv=0.27D-08 -V/T= 0.9970 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 0.000038021 0.000002262 -0.000034916 2 6 -0.000039705 -0.000033282 0.000006299 3 6 -0.000050356 -0.000000860 0.000022323 4 6 -0.000002601 0.000018014 0.000006342 5 1 -0.000016315 -0.000002365 0.000007615 6 1 -0.000003427 -0.000010401 0.000011458 7 6 0.000005775 0.000021082 0.000017974 8 1 0.000000686 -0.000005146 -0.000008738 9 6 0.000120457 0.000010415 -0.000030712 10 1 -0.000027764 0.000003256 -0.000006307 11 1 0.000006047 -0.000004466 0.000002118 12 1 -0.000005128 0.000005755 -0.000011049 13 6 0.000005190 -0.000006163 0.000007468 14 1 0.000004253 0.000003723 -0.000007165 15 1 0.000001080 -0.000002815 -0.000006648 16 6 0.000013169 0.000020594 0.000025431 17 1 -0.000001482 -0.000001716 0.000001101 18 1 0.000001450 0.000002677 -0.000004636 19 8 -0.000005482 0.000028881 -0.000003732 20 8 -0.000110555 0.000026957 -0.000002170 21 6 0.000084211 -0.000112532 0.000018979 22 1 -0.000010637 0.000028798 -0.000005447 23 1 -0.000006887 0.000007333 -0.000005591 ------------------------------------------------------------------- Cartesian Forces: Max 0.000120457 RMS 0.000030336 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000075347 RMS 0.000010715 Search for a local minimum. Step number 26 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 20 19 21 22 23 24 25 26 DE= -3.12D-07 DEPred=-2.94D-07 R= 1.06D+00 Trust test= 1.06D+00 RLast= 8.44D-03 DXMaxT set to 2.02D+00 ITU= 0 1 1 1 0 0 0 1 1 -1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.00308 0.00354 0.00600 0.00690 0.01563 Eigenvalues --- 0.02118 0.02216 0.02606 0.03067 0.03579 Eigenvalues --- 0.04058 0.04424 0.04642 0.04995 0.05150 Eigenvalues --- 0.05214 0.05239 0.05725 0.06845 0.07293 Eigenvalues --- 0.07618 0.07790 0.07941 0.07999 0.08017 Eigenvalues --- 0.08489 0.08950 0.09370 0.10019 0.10541 Eigenvalues --- 0.11391 0.11940 0.13058 0.15538 0.15989 Eigenvalues --- 0.16322 0.18969 0.21538 0.22368 0.25270 Eigenvalues --- 0.26068 0.26432 0.26973 0.27265 0.27600 Eigenvalues --- 0.29746 0.30249 0.31060 0.31260 0.31447 Eigenvalues --- 0.31475 0.31540 0.31579 0.31584 0.31606 Eigenvalues --- 0.31618 0.31688 0.31830 0.32081 0.36396 Eigenvalues --- 0.40878 0.48535 0.66021 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 22 RFO step: Lambda=-4.17172370D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.06238 -0.01004 -0.08715 0.02766 0.00716 Iteration 1 RMS(Cart)= 0.00038907 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86825 -0.00002 -0.00004 -0.00006 -0.00010 2.86815 R2 2.53606 0.00001 -0.00007 0.00006 -0.00001 2.53606 R3 2.03739 0.00001 0.00000 0.00004 0.00003 2.03743 R4 2.93617 0.00001 0.00003 -0.00001 0.00002 2.93620 R5 2.09222 -0.00001 -0.00001 -0.00002 -0.00003 2.09219 R6 2.93029 0.00003 0.00000 0.00010 0.00010 2.93039 R7 2.86822 0.00000 -0.00003 -0.00002 -0.00005 2.86818 R8 2.93595 0.00004 0.00002 0.00011 0.00014 2.93609 R9 2.09223 -0.00001 0.00000 -0.00002 -0.00002 2.09221 R10 2.93038 0.00000 -0.00001 0.00001 0.00000 2.93038 R11 2.03744 0.00000 -0.00001 0.00000 0.00000 2.03743 R12 2.09150 0.00001 0.00001 0.00001 0.00002 2.09152 R13 2.94336 -0.00001 -0.00001 -0.00005 -0.00006 2.94330 R14 2.72835 0.00000 -0.00001 0.00001 0.00000 2.72835 R15 2.09143 0.00002 0.00002 0.00007 0.00009 2.09153 R16 2.72873 -0.00005 0.00003 -0.00015 -0.00012 2.72860 R17 2.08772 0.00001 0.00000 0.00001 0.00001 2.08774 R18 2.08553 -0.00001 0.00001 -0.00002 -0.00001 2.08552 R19 2.91806 -0.00001 0.00000 0.00000 0.00000 2.91806 R20 2.08776 0.00000 0.00000 0.00000 0.00000 2.08776 R21 2.08553 -0.00001 0.00000 -0.00003 -0.00003 2.08550 R22 2.71873 -0.00003 0.00002 -0.00013 -0.00010 2.71863 R23 2.71813 0.00008 0.00005 0.00016 0.00021 2.71834 R24 2.07705 -0.00001 -0.00005 0.00002 -0.00003 2.07701 R25 2.07758 0.00000 0.00004 -0.00001 0.00003 2.07762 A1 1.99975 0.00001 0.00002 0.00005 0.00006 1.99981 A2 2.07992 0.00001 0.00001 0.00004 0.00005 2.07997 A3 2.20341 -0.00002 -0.00003 -0.00009 -0.00012 2.20329 A4 1.84531 0.00000 -0.00001 0.00005 0.00004 1.84535 A5 1.97471 0.00000 -0.00002 -0.00001 -0.00003 1.97468 A6 1.87387 0.00000 0.00004 0.00005 0.00009 1.87396 A7 1.92798 0.00000 0.00003 -0.00007 -0.00004 1.92793 A8 1.90761 -0.00001 -0.00002 -0.00015 -0.00017 1.90743 A9 1.93117 0.00001 -0.00002 0.00012 0.00011 1.93127 A10 1.84539 0.00001 -0.00003 0.00006 0.00003 1.84542 A11 1.97463 0.00000 -0.00001 0.00003 0.00002 1.97465 A12 1.87384 0.00000 0.00001 -0.00002 -0.00001 1.87384 A13 1.92795 0.00000 0.00004 0.00002 0.00005 1.92800 A14 1.90752 -0.00001 0.00003 -0.00007 -0.00005 1.90747 A15 1.93130 0.00000 -0.00003 -0.00002 -0.00005 1.93125 A16 1.99984 0.00000 0.00000 -0.00003 -0.00002 1.99982 A17 2.20334 -0.00001 -0.00002 -0.00004 -0.00005 2.20328 A18 2.07990 0.00001 0.00001 0.00006 0.00007 2.07997 A19 1.95100 0.00000 0.00004 -0.00001 0.00002 1.95102 A20 1.91444 0.00001 -0.00002 0.00004 0.00002 1.91447 A21 1.95089 0.00000 -0.00003 -0.00001 -0.00004 1.95085 A22 1.99172 0.00000 -0.00005 -0.00004 -0.00008 1.99164 A23 1.81456 0.00000 0.00006 0.00001 0.00007 1.81463 A24 1.83641 0.00000 0.00000 0.00001 0.00001 1.83642 A25 1.91458 -0.00001 0.00000 -0.00001 -0.00001 1.91457 A26 1.95130 0.00000 -0.00001 -0.00014 -0.00014 1.95116 A27 1.95075 0.00000 0.00002 0.00005 0.00008 1.95082 A28 1.99173 0.00000 -0.00004 0.00001 -0.00002 1.99170 A29 1.83627 0.00001 0.00000 0.00004 0.00005 1.83632 A30 1.81434 0.00000 0.00002 0.00006 0.00008 1.81442 A31 1.90701 0.00000 0.00001 -0.00003 -0.00001 1.90700 A32 1.91161 0.00000 -0.00001 -0.00002 -0.00004 1.91157 A33 1.91977 0.00001 0.00000 0.00003 0.00002 1.91979 A34 1.85896 0.00000 0.00000 0.00004 0.00004 1.85900 A35 1.93619 0.00000 0.00001 0.00000 0.00001 1.93619 A36 1.92926 0.00000 -0.00001 -0.00001 -0.00002 1.92924 A37 1.91984 0.00000 -0.00001 -0.00001 -0.00002 1.91982 A38 1.90698 0.00000 -0.00002 -0.00004 -0.00006 1.90692 A39 1.91161 0.00000 0.00001 0.00003 0.00004 1.91165 A40 1.93615 0.00000 0.00001 -0.00001 0.00000 1.93615 A41 1.92922 0.00000 0.00000 0.00003 0.00003 1.92925 A42 1.85899 0.00000 0.00001 0.00000 0.00001 1.85900 A43 1.91056 0.00000 0.00007 0.00002 0.00009 1.91065 A44 1.91074 -0.00001 0.00002 -0.00007 -0.00006 1.91068 A45 1.87061 -0.00001 -0.00003 0.00001 -0.00002 1.87060 A46 1.91158 0.00003 -0.00003 0.00022 0.00019 1.91176 A47 1.87344 0.00001 0.00008 0.00002 0.00010 1.87354 A48 1.91227 -0.00002 0.00005 -0.00013 -0.00008 1.91219 A49 1.87374 -0.00001 0.00000 -0.00012 -0.00013 1.87362 A50 2.01649 0.00000 -0.00006 0.00000 -0.00006 2.01643 D1 -1.03096 0.00000 -0.00009 -0.00027 -0.00035 -1.03131 D2 3.13997 0.00000 -0.00011 -0.00020 -0.00031 3.13966 D3 1.00413 -0.00001 -0.00010 -0.00039 -0.00049 1.00365 D4 2.12542 0.00000 0.00023 -0.00025 -0.00002 2.12540 D5 0.01316 0.00001 0.00021 -0.00019 0.00002 0.01319 D6 -2.12267 0.00000 0.00022 -0.00037 -0.00016 -2.12283 D7 -0.00042 0.00001 0.00013 0.00055 0.00068 0.00026 D8 -3.12571 0.00001 0.00000 0.00076 0.00076 -3.12495 D9 3.12516 0.00000 -0.00021 0.00054 0.00032 3.12548 D10 -0.00013 0.00000 -0.00034 0.00075 0.00040 0.00027 D11 -1.25028 0.00000 -0.00006 -0.00030 -0.00035 -1.25063 D12 0.97704 0.00000 -0.00010 -0.00032 -0.00042 0.97662 D13 3.00700 0.00000 -0.00013 -0.00029 -0.00042 3.00657 D14 0.89204 0.00000 -0.00006 -0.00032 -0.00039 0.89166 D15 3.11936 -0.00001 -0.00011 -0.00035 -0.00046 3.11890 D16 -1.13387 0.00000 -0.00014 -0.00032 -0.00046 -1.13433 D17 3.02079 0.00000 -0.00008 -0.00031 -0.00039 3.02040 D18 -1.03507 -0.00001 -0.00013 -0.00034 -0.00046 -1.03554 D19 0.99488 0.00000 -0.00015 -0.00031 -0.00046 0.99442 D20 -0.95483 0.00000 0.00001 -0.00011 -0.00010 -0.95493 D21 -3.08414 0.00000 0.00001 -0.00006 -0.00005 -3.08419 D22 1.16887 0.00000 0.00001 -0.00006 -0.00005 1.16883 D23 1.03889 0.00001 0.00000 -0.00010 -0.00009 1.03879 D24 -1.09043 0.00000 0.00001 -0.00005 -0.00004 -1.09047 D25 -3.12059 0.00000 0.00001 -0.00005 -0.00004 -3.12064 D26 -3.11747 0.00000 0.00002 -0.00020 -0.00019 -3.11766 D27 1.03640 0.00000 0.00002 -0.00016 -0.00014 1.03627 D28 -0.99376 0.00000 0.00002 -0.00016 -0.00014 -0.99390 D29 1.03136 -0.00001 -0.00005 -0.00039 -0.00044 1.03092 D30 -2.12528 -0.00001 0.00007 -0.00059 -0.00052 -2.12580 D31 -3.13959 0.00000 -0.00003 -0.00031 -0.00035 -3.13993 D32 -0.01305 0.00000 0.00008 -0.00051 -0.00042 -0.01347 D33 -1.00365 0.00000 -0.00007 -0.00033 -0.00040 -1.00406 D34 2.12288 0.00000 0.00005 -0.00053 -0.00048 2.12241 D35 -0.97625 0.00001 -0.00011 -0.00022 -0.00032 -0.97657 D36 1.25142 0.00000 -0.00016 -0.00031 -0.00047 1.25094 D37 -3.00603 -0.00001 -0.00012 -0.00030 -0.00042 -3.00645 D38 -3.11851 0.00000 -0.00009 -0.00031 -0.00040 -3.11890 D39 -0.89084 -0.00001 -0.00015 -0.00040 -0.00055 -0.89139 D40 1.13489 -0.00001 -0.00011 -0.00038 -0.00049 1.13440 D41 1.03584 0.00001 -0.00010 -0.00024 -0.00034 1.03550 D42 -3.01968 0.00000 -0.00015 -0.00034 -0.00049 -3.02017 D43 -0.99395 0.00000 -0.00012 -0.00032 -0.00044 -0.99438 D44 3.08460 0.00000 -0.00003 -0.00016 -0.00019 3.08441 D45 -1.16844 0.00000 -0.00002 -0.00015 -0.00017 -1.16861 D46 0.95527 0.00000 -0.00004 -0.00016 -0.00020 0.95506 D47 1.09085 0.00000 -0.00001 -0.00019 -0.00020 1.09065 D48 3.12099 0.00000 0.00000 -0.00017 -0.00017 3.12082 D49 -1.03849 -0.00001 -0.00002 -0.00019 -0.00021 -1.03870 D50 -1.03598 0.00000 -0.00005 -0.00015 -0.00020 -1.03618 D51 0.99417 0.00000 -0.00005 -0.00013 -0.00018 0.99399 D52 3.11787 0.00000 -0.00007 -0.00014 -0.00021 3.11766 D53 -0.00058 0.00000 0.00016 0.00045 0.00061 0.00003 D54 -2.20550 0.00001 0.00020 0.00063 0.00083 -2.20467 D55 2.10025 0.00001 0.00019 0.00053 0.00072 2.10097 D56 2.20382 0.00000 0.00016 0.00043 0.00059 2.20441 D57 -0.00110 0.00001 0.00020 0.00062 0.00081 -0.00029 D58 -1.97854 0.00000 0.00019 0.00052 0.00071 -1.97783 D59 -2.10159 0.00000 0.00020 0.00044 0.00064 -2.10095 D60 1.97668 0.00001 0.00024 0.00062 0.00086 1.97754 D61 -0.00076 0.00000 0.00023 0.00052 0.00075 0.00000 D62 -1.87977 0.00000 -0.00025 -0.00047 -0.00073 -1.88050 D63 2.29606 0.00000 -0.00031 -0.00046 -0.00077 2.29529 D64 0.19703 0.00000 -0.00029 -0.00043 -0.00071 0.19631 D65 1.88098 0.00000 -0.00008 -0.00036 -0.00044 1.88054 D66 -0.19583 0.00000 -0.00009 -0.00041 -0.00050 -0.19633 D67 -2.29471 -0.00001 -0.00006 -0.00047 -0.00053 -2.29524 D68 -0.00039 0.00000 0.00005 0.00029 0.00034 -0.00005 D69 2.11151 0.00000 0.00003 0.00023 0.00025 2.11176 D70 -2.11357 0.00000 0.00004 0.00024 0.00029 -2.11328 D71 -2.11230 0.00000 0.00003 0.00031 0.00034 -2.11197 D72 -0.00041 0.00000 0.00001 0.00024 0.00025 -0.00016 D73 2.05770 0.00000 0.00003 0.00026 0.00029 2.05799 D74 2.11277 0.00000 0.00002 0.00027 0.00029 2.11306 D75 -2.05852 0.00000 0.00000 0.00021 0.00021 -2.05832 D76 -0.00041 0.00000 0.00002 0.00022 0.00024 -0.00017 D77 -0.32311 0.00000 0.00025 0.00019 0.00044 -0.32267 D78 1.75008 -0.00001 0.00027 0.00016 0.00043 1.75052 D79 -2.33139 0.00001 0.00023 0.00032 0.00055 -2.33084 D80 0.32260 0.00000 -0.00010 0.00016 0.00006 0.32267 D81 -1.75014 -0.00002 -0.00007 -0.00003 -0.00010 -1.75024 D82 2.33068 0.00000 -0.00003 0.00013 0.00011 2.33079 Item Value Threshold Converged? Maximum Force 0.000075 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.002289 0.001800 NO RMS Displacement 0.000389 0.001200 YES Predicted change in Energy=-7.479935D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.873978 -0.148274 -0.160861 2 6 0 -1.367625 -0.246191 -0.318657 3 6 0 -2.274800 2.182153 -0.064065 4 6 0 -3.341363 1.102855 -0.029506 5 1 0 -3.461013 -1.052524 -0.148637 6 1 0 -4.372325 1.386974 0.107720 7 6 0 -1.022834 0.577553 -1.590177 8 1 0 -1.354351 0.065550 -2.513713 9 6 0 -1.565333 2.029585 -1.437890 10 1 0 -2.211603 2.360803 -2.273119 11 1 0 -2.686059 3.203971 0.047889 12 1 0 -1.007895 -1.288038 -0.423096 13 6 0 -1.265154 1.871534 1.071174 14 1 0 -0.440975 2.606459 1.037117 15 1 0 -1.759380 1.999579 2.049590 16 6 0 -0.727322 0.431946 0.920215 17 1 0 0.371844 0.430882 0.808816 18 1 0 -0.951688 -0.161849 1.822990 19 8 0 0.403098 0.722028 -1.764403 20 8 0 -0.403230 2.880690 -1.538022 21 6 0 0.787502 2.076549 -1.469149 22 1 0 1.207199 2.126648 -0.454564 23 1 0 1.455932 2.410765 -2.275524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517757 0.000000 3 C 2.408168 2.604734 0.000000 4 C 1.342024 2.408148 1.517773 0.000000 5 H 1.078159 2.249745 3.446359 2.161983 0.000000 6 H 2.161982 3.446338 2.249763 1.078164 2.616746 7 C 2.448776 1.553769 2.543851 2.843803 3.268012 8 H 2.809075 2.217122 3.365711 3.345969 3.358824 9 C 2.843663 2.543801 1.553710 2.448807 3.841245 10 H 3.346019 3.365805 2.217167 2.809376 4.210137 11 H 3.363991 3.711636 1.107149 2.202295 4.330927 12 H 2.202294 1.107140 3.711628 3.363980 2.479634 13 C 2.861092 2.535130 1.550690 2.472449 3.854847 14 H 3.865644 3.291567 2.180723 3.436679 4.890276 15 H 3.277453 3.287180 2.183239 2.762141 4.128328 16 C 2.472552 1.550697 2.535099 2.860997 3.289250 17 H 3.436722 2.180682 3.291443 3.865519 4.219953 18 H 2.762435 2.183293 3.287240 3.277463 3.313205 19 O 3.750733 2.482557 3.492027 4.144380 4.548745 20 O 4.144369 3.492033 2.482595 3.750859 5.172098 21 C 4.479720 3.370953 3.370921 4.479753 5.439184 22 H 4.681616 3.504076 3.504267 4.681692 5.656229 23 H 5.456061 4.342950 4.342946 5.456122 6.379213 6 7 8 9 10 6 H 0.000000 7 C 3.841498 0.000000 8 H 4.210254 1.106784 0.000000 9 C 3.268189 1.557528 2.249298 0.000000 10 H 3.359384 2.249347 2.461901 1.106788 0.000000 11 H 2.479628 3.513922 4.264381 2.200625 2.514582 12 H 4.330918 2.200621 2.514540 3.513853 4.264451 13 C 3.289005 2.969156 4.015090 2.531894 3.509907 14 H 4.219768 3.370117 4.460815 2.778961 3.762066 15 H 3.312647 3.976501 4.972751 3.493003 4.361285 16 C 3.854644 2.531916 3.509882 2.969070 4.015093 17 H 4.890070 2.778814 3.761970 3.369895 4.460619 18 H 4.128167 3.493062 4.361289 3.976465 4.972853 19 O 5.172201 1.443783 2.020162 2.385590 3.127465 20 O 4.548997 2.385596 3.127558 1.443915 2.020115 21 C 5.439288 2.353498 3.118135 2.353512 3.117981 22 H 5.656357 2.943188 3.879401 2.943346 3.879456 23 H 6.379387 3.158266 3.668032 3.158318 3.667877 11 12 13 14 15 11 H 0.000000 12 H 4.818321 0.000000 13 C 2.200335 3.504557 0.000000 14 H 2.525074 4.197705 1.104783 0.000000 15 H 2.513185 4.181787 1.103610 1.769632 0.000000 16 C 3.504530 2.200353 1.544171 2.196399 2.190458 17 H 4.197595 2.525069 2.196377 2.333651 2.922746 18 H 4.181838 2.513238 2.190464 2.922661 2.318509 19 O 4.357446 2.798279 3.484957 3.480238 4.566727 20 O 2.798381 4.357405 2.927322 2.589975 3.935284 21 C 3.954506 3.954506 3.272410 2.841009 4.344428 22 H 4.070693 4.070345 2.916417 2.274161 3.884266 23 H 4.814927 4.814880 4.346892 3.822322 5.404990 16 17 18 19 20 16 C 0.000000 17 H 1.104797 0.000000 18 H 1.103600 1.769637 0.000000 19 O 2.927315 2.589826 3.935235 0.000000 20 O 3.484870 3.479936 4.566646 2.315435 0.000000 21 C 3.272380 2.840795 4.344351 1.438635 1.438483 22 H 2.916231 2.273669 3.883975 2.082118 2.082293 23 H 4.346846 3.822086 5.404886 2.054638 2.054562 21 22 23 21 C 0.000000 22 H 1.099107 0.000000 23 H 1.099427 1.859701 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.021213 0.671148 -0.659055 2 6 0 0.792974 1.302379 -0.029323 3 6 0 0.793004 -1.302355 -0.029721 4 6 0 2.021317 -0.670876 -0.659098 5 1 0 2.801369 1.308584 -1.043061 6 1 0 2.801682 -1.308162 -1.042938 7 6 0 -0.417682 0.778894 -0.850587 8 1 0 -0.455667 1.231187 -1.860022 9 6 0 -0.417595 -0.778634 -0.850806 10 1 0 -0.455821 -1.230714 -1.860332 11 1 0 0.818652 -2.409150 -0.040955 12 1 0 0.818539 2.409171 -0.040225 13 6 0 0.693660 -0.772315 1.424179 14 1 0 -0.224924 -1.167180 1.894104 15 1 0 1.540446 -1.159531 2.016608 16 6 0 0.693600 0.771857 1.424407 17 1 0 -0.225115 1.166471 1.894319 18 1 0 1.540242 1.158978 2.017087 19 8 0 -1.675403 1.157749 -0.251326 20 8 0 -1.675423 -1.157686 -0.251574 21 6 0 -2.294571 -0.000120 0.336585 22 1 0 -2.118632 0.000014 1.421520 23 1 0 -3.349688 -0.000052 0.027609 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9948538 1.1848620 1.0821667 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 389.1771958308 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: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\2\at3815minexopdtex2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000246 0.000015 0.000068 Ang= 0.03 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) = -0.113671582924 A.U. after 9 cycles NFock= 8 Conv=0.56D-08 -V/T= 0.9970 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 0.000012984 -0.000012969 0.000008968 2 6 -0.000004911 -0.000008357 -0.000011752 3 6 -0.000024252 0.000000947 0.000016861 4 6 -0.000002935 0.000020547 -0.000009408 5 1 -0.000007664 -0.000002457 0.000007608 6 1 -0.000005399 -0.000003308 -0.000003838 7 6 -0.000011053 0.000012934 0.000012841 8 1 0.000006719 -0.000008125 -0.000004122 9 6 0.000061286 0.000024708 -0.000017296 10 1 -0.000008173 0.000002177 0.000006133 11 1 0.000005488 -0.000001398 -0.000006917 12 1 0.000002503 0.000002300 -0.000000981 13 6 0.000004173 -0.000011410 0.000010040 14 1 0.000000568 0.000000076 -0.000003220 15 1 0.000002939 -0.000000427 -0.000001202 16 6 0.000003821 0.000008932 0.000001555 17 1 -0.000001950 -0.000001221 0.000000765 18 1 -0.000002351 0.000000054 -0.000003027 19 8 0.000007951 0.000009683 -0.000011007 20 8 -0.000059486 0.000002303 0.000006601 21 6 0.000043289 -0.000047008 0.000003914 22 1 -0.000012876 0.000013893 -0.000000828 23 1 -0.000010672 -0.000001874 -0.000001686 ------------------------------------------------------------------- Cartesian Forces: Max 0.000061286 RMS 0.000015464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000040017 RMS 0.000005668 Search for a local minimum. Step number 27 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 20 19 21 22 23 24 25 26 27 DE= -7.72D-08 DEPred=-7.48D-08 R= 1.03D+00 Trust test= 1.03D+00 RLast= 3.96D-03 DXMaxT set to 2.02D+00 ITU= 0 0 1 1 1 0 0 0 1 1 -1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.00306 0.00353 0.00603 0.00797 0.01564 Eigenvalues --- 0.02120 0.02321 0.02578 0.03023 0.03584 Eigenvalues --- 0.04022 0.04435 0.04676 0.04993 0.05129 Eigenvalues --- 0.05242 0.05356 0.05725 0.06812 0.07199 Eigenvalues --- 0.07639 0.07784 0.07875 0.07975 0.08008 Eigenvalues --- 0.08508 0.08982 0.09169 0.10106 0.10559 Eigenvalues --- 0.11001 0.11690 0.12303 0.15231 0.15987 Eigenvalues --- 0.16323 0.18972 0.21495 0.22580 0.25129 Eigenvalues --- 0.25540 0.26614 0.27005 0.27240 0.27711 Eigenvalues --- 0.28826 0.30175 0.31030 0.31234 0.31414 Eigenvalues --- 0.31473 0.31542 0.31577 0.31585 0.31605 Eigenvalues --- 0.31636 0.31683 0.31798 0.32268 0.36481 Eigenvalues --- 0.40024 0.48536 0.66204 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 24 23 RFO step: Lambda=-1.29199857D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.03974 0.06199 -0.13546 0.01421 0.01952 Iteration 1 RMS(Cart)= 0.00012664 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86815 0.00000 -0.00006 0.00003 -0.00003 2.86812 R2 2.53606 0.00001 0.00000 0.00001 0.00001 2.53607 R3 2.03743 0.00001 0.00000 0.00002 0.00003 2.03745 R4 2.93620 0.00000 0.00002 0.00000 0.00002 2.93622 R5 2.09219 0.00000 -0.00001 0.00000 -0.00001 2.09218 R6 2.93039 0.00000 0.00000 0.00002 0.00002 2.93041 R7 2.86818 0.00000 -0.00006 0.00003 -0.00003 2.86815 R8 2.93609 0.00001 0.00003 0.00005 0.00008 2.93616 R9 2.09221 0.00000 -0.00001 -0.00001 -0.00002 2.09219 R10 2.93038 0.00001 0.00001 0.00003 0.00004 2.93042 R11 2.03743 0.00000 0.00000 0.00001 0.00001 2.03744 R12 2.09152 0.00001 0.00001 0.00001 0.00003 2.09155 R13 2.94330 0.00001 -0.00003 0.00000 -0.00003 2.94327 R14 2.72835 0.00001 0.00000 0.00002 0.00001 2.72837 R15 2.09153 0.00000 0.00002 0.00002 0.00003 2.09156 R16 2.72860 -0.00004 -0.00002 -0.00012 -0.00014 2.72847 R17 2.08774 0.00000 0.00001 0.00000 0.00001 2.08775 R18 2.08552 0.00000 0.00000 -0.00001 -0.00001 2.08551 R19 2.91806 -0.00001 0.00001 -0.00003 -0.00002 2.91804 R20 2.08776 0.00000 0.00000 -0.00001 -0.00001 2.08776 R21 2.08550 0.00000 0.00000 -0.00001 -0.00002 2.08549 R22 2.71863 -0.00001 -0.00004 -0.00004 -0.00009 2.71854 R23 2.71834 0.00003 0.00006 0.00010 0.00016 2.71850 R24 2.07701 -0.00001 0.00003 -0.00005 -0.00002 2.07699 R25 2.07762 -0.00001 0.00002 -0.00003 -0.00001 2.07761 A1 1.99981 0.00000 0.00001 0.00001 0.00003 1.99984 A2 2.07997 0.00001 0.00001 0.00004 0.00006 2.08003 A3 2.20329 -0.00001 -0.00003 -0.00006 -0.00008 2.20321 A4 1.84535 0.00000 0.00000 0.00009 0.00010 1.84545 A5 1.97468 0.00000 -0.00002 0.00004 0.00002 1.97470 A6 1.87396 0.00000 0.00000 -0.00004 -0.00005 1.87391 A7 1.92793 0.00000 0.00001 -0.00003 -0.00001 1.92792 A8 1.90743 0.00000 0.00000 -0.00007 -0.00008 1.90736 A9 1.93127 0.00000 0.00001 0.00001 0.00002 1.93129 A10 1.84542 0.00000 -0.00001 -0.00001 -0.00003 1.84539 A11 1.97465 0.00000 -0.00001 0.00006 0.00005 1.97470 A12 1.87384 0.00000 0.00002 0.00004 0.00007 1.87390 A13 1.92800 0.00000 0.00002 -0.00007 -0.00005 1.92795 A14 1.90747 0.00000 -0.00002 -0.00005 -0.00006 1.90741 A15 1.93125 0.00000 0.00000 0.00002 0.00002 1.93127 A16 1.99982 0.00000 0.00000 -0.00001 -0.00001 1.99981 A17 2.20328 0.00000 -0.00002 -0.00004 -0.00005 2.20323 A18 2.07997 0.00001 0.00001 0.00005 0.00006 2.08003 A19 1.95102 0.00000 -0.00001 0.00000 -0.00001 1.95101 A20 1.91447 0.00000 0.00001 0.00004 0.00004 1.91451 A21 1.95085 0.00000 0.00004 -0.00006 -0.00002 1.95083 A22 1.99164 0.00000 -0.00003 0.00007 0.00004 1.99167 A23 1.81463 0.00000 0.00003 -0.00007 -0.00004 1.81459 A24 1.83642 0.00000 -0.00003 0.00002 -0.00001 1.83641 A25 1.91457 0.00000 -0.00001 -0.00003 -0.00003 1.91454 A26 1.95116 -0.00001 -0.00003 -0.00010 -0.00013 1.95102 A27 1.95082 0.00000 0.00001 0.00001 0.00002 1.95085 A28 1.99170 0.00000 -0.00004 0.00005 0.00001 1.99172 A29 1.83632 0.00000 0.00002 0.00004 0.00007 1.83638 A30 1.81442 0.00000 0.00005 0.00003 0.00008 1.81450 A31 1.90700 0.00000 -0.00002 -0.00004 -0.00006 1.90694 A32 1.91157 0.00000 -0.00001 0.00003 0.00003 1.91160 A33 1.91979 0.00000 0.00000 0.00003 0.00003 1.91982 A34 1.85900 0.00000 0.00001 0.00002 0.00003 1.85903 A35 1.93619 0.00000 0.00001 -0.00004 -0.00003 1.93616 A36 1.92924 0.00000 0.00001 0.00000 0.00001 1.92924 A37 1.91982 0.00000 -0.00001 -0.00001 -0.00002 1.91980 A38 1.90692 0.00000 0.00000 0.00001 0.00000 1.90692 A39 1.91165 0.00000 -0.00001 -0.00001 -0.00003 1.91162 A40 1.93615 0.00000 0.00003 0.00000 0.00003 1.93618 A41 1.92925 0.00000 0.00001 -0.00001 0.00000 1.92925 A42 1.85900 0.00000 -0.00001 0.00002 0.00001 1.85902 A43 1.91065 -0.00001 0.00005 -0.00002 0.00002 1.91067 A44 1.91068 0.00000 -0.00001 -0.00003 -0.00004 1.91064 A45 1.87060 0.00000 -0.00004 0.00005 0.00001 1.87061 A46 1.91176 0.00001 0.00007 0.00010 0.00017 1.91193 A47 1.87354 0.00000 0.00004 -0.00002 0.00002 1.87357 A48 1.91219 -0.00002 -0.00005 -0.00012 -0.00017 1.91202 A49 1.87362 0.00000 -0.00002 -0.00006 -0.00007 1.87354 A50 2.01643 0.00001 0.00000 0.00004 0.00004 2.01647 D1 -1.03131 0.00001 0.00005 0.00023 0.00028 -1.03103 D2 3.13966 0.00000 0.00005 0.00018 0.00022 3.13988 D3 1.00365 0.00000 0.00005 0.00017 0.00022 1.00386 D4 2.12540 0.00000 0.00004 0.00042 0.00046 2.12586 D5 0.01319 0.00000 0.00004 0.00036 0.00040 0.01358 D6 -2.12283 0.00000 0.00004 0.00036 0.00040 -2.12243 D7 0.00026 -0.00001 -0.00007 -0.00024 -0.00031 -0.00005 D8 -3.12495 0.00000 -0.00004 -0.00028 -0.00032 -3.12527 D9 3.12548 0.00000 -0.00006 -0.00044 -0.00050 3.12498 D10 0.00027 0.00000 -0.00003 -0.00048 -0.00051 -0.00024 D11 -1.25063 0.00000 0.00004 -0.00024 -0.00019 -1.25082 D12 0.97662 0.00000 -0.00001 -0.00012 -0.00012 0.97649 D13 3.00657 0.00000 -0.00002 -0.00010 -0.00012 3.00646 D14 0.89166 0.00000 0.00003 -0.00015 -0.00012 0.89154 D15 3.11890 0.00000 -0.00002 -0.00003 -0.00005 3.11886 D16 -1.13433 0.00000 -0.00003 -0.00001 -0.00004 -1.13437 D17 3.02040 0.00000 0.00005 -0.00020 -0.00015 3.02025 D18 -1.03554 0.00000 0.00000 -0.00008 -0.00008 -1.03562 D19 0.99442 0.00000 -0.00001 -0.00007 -0.00008 0.99434 D20 -0.95493 0.00000 0.00000 -0.00002 -0.00002 -0.95495 D21 -3.08419 0.00000 -0.00002 -0.00002 -0.00004 -3.08424 D22 1.16883 0.00000 0.00000 -0.00004 -0.00005 1.16878 D23 1.03879 0.00000 0.00000 0.00003 0.00003 1.03882 D24 -1.09047 0.00000 -0.00002 0.00003 0.00000 -1.09046 D25 -3.12064 0.00000 -0.00001 0.00001 0.00000 -3.12063 D26 -3.11766 0.00000 0.00002 -0.00004 -0.00003 -3.11768 D27 1.03627 0.00000 0.00000 -0.00005 -0.00005 1.03622 D28 -0.99390 0.00000 0.00001 -0.00007 -0.00005 -0.99395 D29 1.03092 0.00000 0.00005 0.00016 0.00021 1.03113 D30 -2.12580 0.00000 0.00002 0.00020 0.00022 -2.12559 D31 -3.13993 0.00000 0.00005 0.00010 0.00016 -3.13978 D32 -0.01347 0.00000 0.00003 0.00014 0.00017 -0.01330 D33 -1.00406 0.00001 0.00006 0.00020 0.00026 -1.00380 D34 2.12241 0.00000 0.00003 0.00024 0.00027 2.12268 D35 -0.97657 0.00000 0.00001 -0.00006 -0.00005 -0.97662 D36 1.25094 0.00000 -0.00007 -0.00009 -0.00016 1.25079 D37 -3.00645 0.00000 -0.00002 -0.00010 -0.00012 -3.00658 D38 -3.11890 0.00000 0.00002 -0.00008 -0.00006 -3.11897 D39 -0.89139 0.00000 -0.00006 -0.00011 -0.00017 -0.89156 D40 1.13440 0.00000 -0.00001 -0.00013 -0.00014 1.13426 D41 1.03550 0.00000 0.00002 -0.00004 -0.00002 1.03548 D42 -3.02017 0.00000 -0.00006 -0.00007 -0.00012 -3.02029 D43 -0.99438 0.00000 -0.00001 -0.00008 -0.00009 -0.99447 D44 3.08441 0.00000 -0.00003 -0.00009 -0.00012 3.08429 D45 -1.16861 0.00000 -0.00003 -0.00007 -0.00010 -1.16871 D46 0.95506 0.00000 -0.00003 -0.00004 -0.00006 0.95500 D47 1.09065 0.00000 -0.00002 -0.00008 -0.00009 1.09056 D48 3.12082 0.00000 -0.00002 -0.00006 -0.00008 3.12074 D49 -1.03870 0.00000 -0.00002 -0.00002 -0.00004 -1.03873 D50 -1.03618 0.00000 -0.00003 0.00002 0.00000 -1.03618 D51 0.99399 0.00000 -0.00003 0.00004 0.00001 0.99400 D52 3.11766 0.00000 -0.00003 0.00008 0.00005 3.11771 D53 0.00003 0.00000 -0.00002 0.00007 0.00005 0.00008 D54 -2.20467 0.00000 0.00006 0.00018 0.00024 -2.20443 D55 2.10097 0.00000 0.00000 0.00009 0.00010 2.10107 D56 2.20441 0.00000 -0.00005 0.00015 0.00009 2.20451 D57 -0.00029 0.00000 0.00002 0.00027 0.00029 0.00000 D58 -1.97783 0.00000 -0.00003 0.00018 0.00014 -1.97769 D59 -2.10095 0.00000 -0.00005 0.00010 0.00005 -2.10089 D60 1.97754 0.00000 0.00002 0.00022 0.00024 1.97778 D61 0.00000 0.00000 -0.00003 0.00013 0.00010 0.00010 D62 -1.88050 0.00000 0.00004 -0.00023 -0.00019 -1.88069 D63 2.29529 0.00000 0.00001 -0.00015 -0.00014 2.29515 D64 0.19631 0.00000 0.00005 -0.00020 -0.00015 0.19616 D65 1.88054 0.00000 0.00002 0.00000 0.00002 1.88056 D66 -0.19633 0.00000 0.00001 0.00000 0.00001 -0.19632 D67 -2.29524 0.00000 0.00002 -0.00010 -0.00007 -2.29531 D68 -0.00005 0.00000 0.00001 0.00000 0.00001 -0.00004 D69 2.11176 0.00000 0.00001 0.00001 0.00002 2.11178 D70 -2.11328 0.00000 0.00002 0.00003 0.00005 -2.11323 D71 -2.11197 0.00000 0.00002 0.00005 0.00008 -2.11189 D72 -0.00016 0.00000 0.00003 0.00006 0.00009 -0.00007 D73 2.05799 0.00000 0.00004 0.00008 0.00012 2.05811 D74 2.11306 0.00000 0.00000 0.00006 0.00006 2.11312 D75 -2.05832 0.00000 0.00001 0.00006 0.00007 -2.05825 D76 -0.00017 0.00000 0.00002 0.00008 0.00010 -0.00007 D77 -0.32267 0.00000 -0.00004 0.00021 0.00017 -0.32250 D78 1.75052 -0.00001 -0.00009 0.00014 0.00006 1.75057 D79 -2.33084 0.00001 -0.00002 0.00025 0.00023 -2.33060 D80 0.32267 0.00000 0.00001 -0.00011 -0.00010 0.32257 D81 -1.75024 -0.00001 -0.00002 -0.00019 -0.00022 -1.75046 D82 2.33079 0.00000 0.00003 -0.00013 -0.00010 2.33068 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000901 0.001800 YES RMS Displacement 0.000127 0.001200 YES Predicted change in Energy=-2.435779D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5178 -DE/DX = 0.0 ! ! R2 R(1,4) 1.342 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0782 -DE/DX = 0.0 ! ! R4 R(2,7) 1.5538 -DE/DX = 0.0 ! ! R5 R(2,12) 1.1071 -DE/DX = 0.0 ! ! R6 R(2,16) 1.5507 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5178 -DE/DX = 0.0 ! ! R8 R(3,9) 1.5537 -DE/DX = 0.0 ! ! R9 R(3,11) 1.1071 -DE/DX = 0.0 ! ! R10 R(3,13) 1.5507 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0782 -DE/DX = 0.0 ! ! R12 R(7,8) 1.1068 -DE/DX = 0.0 ! ! R13 R(7,9) 1.5575 -DE/DX = 0.0 ! ! R14 R(7,19) 1.4438 -DE/DX = 0.0 ! ! R15 R(9,10) 1.1068 -DE/DX = 0.0 ! ! R16 R(9,20) 1.4439 -DE/DX = 0.0 ! ! R17 R(13,14) 1.1048 -DE/DX = 0.0 ! ! R18 R(13,15) 1.1036 -DE/DX = 0.0 ! ! R19 R(13,16) 1.5442 -DE/DX = 0.0 ! ! R20 R(16,17) 1.1048 -DE/DX = 0.0 ! ! R21 R(16,18) 1.1036 -DE/DX = 0.0 ! ! R22 R(19,21) 1.4386 -DE/DX = 0.0 ! ! R23 R(20,21) 1.4385 -DE/DX = 0.0 ! ! R24 R(21,22) 1.0991 -DE/DX = 0.0 ! ! R25 R(21,23) 1.0994 -DE/DX = 0.0 ! ! A1 A(2,1,4) 114.5806 -DE/DX = 0.0 ! ! A2 A(2,1,5) 119.1737 -DE/DX = 0.0 ! ! A3 A(4,1,5) 126.2393 -DE/DX = 0.0 ! ! A4 A(1,2,7) 105.7307 -DE/DX = 0.0 ! ! A5 A(1,2,12) 113.1409 -DE/DX = 0.0 ! ! A6 A(1,2,16) 107.3698 -DE/DX = 0.0 ! ! A7 A(7,2,12) 110.4625 -DE/DX = 0.0 ! ! A8 A(7,2,16) 109.2879 -DE/DX = 0.0 ! ! A9 A(12,2,16) 110.6538 -DE/DX = 0.0 ! ! A10 A(4,3,9) 105.7348 -DE/DX = 0.0 ! ! A11 A(4,3,11) 113.1393 -DE/DX = 0.0 ! ! A12 A(4,3,13) 107.3629 -DE/DX = 0.0 ! ! A13 A(9,3,11) 110.4664 -DE/DX = 0.0 ! ! A14 A(9,3,13) 109.29 -DE/DX = 0.0 ! ! A15 A(11,3,13) 110.6524 -DE/DX = 0.0 ! ! A16 A(1,4,3) 114.5811 -DE/DX = 0.0 ! ! A17 A(1,4,6) 126.2388 -DE/DX = 0.0 ! ! A18 A(3,4,6) 119.1736 -DE/DX = 0.0 ! ! A19 A(2,7,8) 111.7855 -DE/DX = 0.0 ! ! A20 A(2,7,9) 109.6908 -DE/DX = 0.0 ! ! A21 A(2,7,19) 111.7752 -DE/DX = 0.0 ! ! A22 A(8,7,9) 114.1124 -DE/DX = 0.0 ! ! A23 A(8,7,19) 103.9707 -DE/DX = 0.0 ! ! A24 A(9,7,19) 105.2191 -DE/DX = 0.0 ! ! A25 A(3,9,7) 109.6971 -DE/DX = 0.0 ! ! A26 A(3,9,10) 111.793 -DE/DX = 0.0 ! ! A27 A(3,9,20) 111.7739 -DE/DX = 0.0 ! ! A28 A(7,9,10) 114.1162 -DE/DX = 0.0 ! ! A29 A(7,9,20) 105.2131 -DE/DX = 0.0 ! ! A30 A(10,9,20) 103.9586 -DE/DX = 0.0 ! ! A31 A(3,13,14) 109.263 -DE/DX = 0.0 ! ! A32 A(3,13,15) 109.5251 -DE/DX = 0.0 ! ! A33 A(3,13,16) 109.9958 -DE/DX = 0.0 ! ! A34 A(14,13,15) 106.5129 -DE/DX = 0.0 ! ! A35 A(14,13,16) 110.9357 -DE/DX = 0.0 ! ! A36 A(15,13,16) 110.5371 -DE/DX = 0.0 ! ! A37 A(2,16,13) 109.9974 -DE/DX = 0.0 ! ! A38 A(2,16,17) 109.2585 -DE/DX = 0.0 ! ! A39 A(2,16,18) 109.5293 -DE/DX = 0.0 ! ! A40 A(13,16,17) 110.9331 -DE/DX = 0.0 ! ! A41 A(13,16,18) 110.5381 -DE/DX = 0.0 ! ! A42 A(17,16,18) 106.513 -DE/DX = 0.0 ! ! A43 A(7,19,21) 109.4721 -DE/DX = 0.0 ! ! A44 A(9,20,21) 109.4741 -DE/DX = 0.0 ! ! A45 A(19,21,20) 107.1773 -DE/DX = 0.0 ! ! A46 A(19,21,22) 109.5359 -DE/DX = 0.0 ! ! A47 A(19,21,23) 107.3461 -DE/DX = 0.0 ! ! A48 A(20,21,22) 109.5605 -DE/DX = 0.0 ! ! A49 A(20,21,23) 107.3503 -DE/DX = 0.0 ! ! A50 A(22,21,23) 115.5331 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -59.0897 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) 179.8891 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) 57.5046 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 121.7767 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) 0.7555 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) -121.629 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0149 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) -179.0466 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) 179.077 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) 0.0155 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) -71.6557 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) 55.956 -DE/DX = 0.0 ! ! D13 D(1,2,7,19) 172.264 -DE/DX = 0.0 ! ! D14 D(12,2,7,8) 51.0882 -DE/DX = 0.0 ! ! D15 D(12,2,7,9) 178.6998 -DE/DX = 0.0 ! ! D16 D(12,2,7,19) -64.9921 -DE/DX = 0.0 ! ! D17 D(16,2,7,8) 173.0563 -DE/DX = 0.0 ! ! D18 D(16,2,7,9) -59.3321 -DE/DX = 0.0 ! ! D19 D(16,2,7,19) 56.976 -DE/DX = 0.0 ! ! D20 D(1,2,16,13) -54.7134 -DE/DX = 0.0 ! ! D21 D(1,2,16,17) -176.7111 -DE/DX = 0.0 ! ! D22 D(1,2,16,18) 66.9688 -DE/DX = 0.0 ! ! D23 D(7,2,16,13) 59.5185 -DE/DX = 0.0 ! ! D24 D(7,2,16,17) -62.4792 -DE/DX = 0.0 ! ! D25 D(7,2,16,18) -178.7993 -DE/DX = 0.0 ! ! D26 D(12,2,16,13) -178.6286 -DE/DX = 0.0 ! ! D27 D(12,2,16,17) 59.3737 -DE/DX = 0.0 ! ! D28 D(12,2,16,18) -56.9464 -DE/DX = 0.0 ! ! D29 D(9,3,4,1) 59.0673 -DE/DX = 0.0 ! ! D30 D(9,3,4,6) -121.7996 -DE/DX = 0.0 ! ! D31 D(11,3,4,1) -179.9049 -DE/DX = 0.0 ! ! D32 D(11,3,4,6) -0.7718 -DE/DX = 0.0 ! ! D33 D(13,3,4,1) -57.5281 -DE/DX = 0.0 ! ! D34 D(13,3,4,6) 121.6049 -DE/DX = 0.0 ! ! D35 D(4,3,9,7) -55.9534 -DE/DX = 0.0 ! ! D36 D(4,3,9,10) 71.6738 -DE/DX = 0.0 ! ! D37 D(4,3,9,20) -172.2572 -DE/DX = 0.0 ! ! D38 D(11,3,9,7) -178.7001 -DE/DX = 0.0 ! ! D39 D(11,3,9,10) -51.0729 -DE/DX = 0.0 ! ! D40 D(11,3,9,20) 64.9962 -DE/DX = 0.0 ! ! D41 D(13,3,9,7) 59.3297 -DE/DX = 0.0 ! ! D42 D(13,3,9,10) -173.0431 -DE/DX = 0.0 ! ! D43 D(13,3,9,20) -56.974 -DE/DX = 0.0 ! ! D44 D(4,3,13,14) 176.7238 -DE/DX = 0.0 ! ! D45 D(4,3,13,15) -66.9562 -DE/DX = 0.0 ! ! D46 D(4,3,13,16) 54.7211 -DE/DX = 0.0 ! ! D47 D(9,3,13,14) 62.4897 -DE/DX = 0.0 ! ! D48 D(9,3,13,15) 178.8097 -DE/DX = 0.0 ! ! D49 D(9,3,13,16) -59.513 -DE/DX = 0.0 ! ! D50 D(11,3,13,14) -59.3685 -DE/DX = 0.0 ! ! D51 D(11,3,13,15) 56.9515 -DE/DX = 0.0 ! ! D52 D(11,3,13,16) 178.6288 -DE/DX = 0.0 ! ! D53 D(2,7,9,3) 0.0015 -DE/DX = 0.0 ! ! D54 D(2,7,9,10) -126.3185 -DE/DX = 0.0 ! ! D55 D(2,7,9,20) 120.3767 -DE/DX = 0.0 ! ! D56 D(8,7,9,3) 126.3035 -DE/DX = 0.0 ! ! D57 D(8,7,9,10) -0.0166 -DE/DX = 0.0 ! ! D58 D(8,7,9,20) -113.3214 -DE/DX = 0.0 ! ! D59 D(19,7,9,3) -120.3754 -DE/DX = 0.0 ! ! D60 D(19,7,9,10) 113.3046 -DE/DX = 0.0 ! ! D61 D(19,7,9,20) -0.0003 -DE/DX = 0.0 ! ! D62 D(2,7,19,21) -107.7449 -DE/DX = 0.0 ! ! D63 D(8,7,19,21) 131.5105 -DE/DX = 0.0 ! ! D64 D(9,7,19,21) 11.2478 -DE/DX = 0.0 ! ! D65 D(3,9,20,21) 107.7471 -DE/DX = 0.0 ! ! D66 D(7,9,20,21) -11.2488 -DE/DX = 0.0 ! ! D67 D(10,9,20,21) -131.5074 -DE/DX = 0.0 ! ! D68 D(3,13,16,2) -0.0028 -DE/DX = 0.0 ! ! D69 D(3,13,16,17) 120.995 -DE/DX = 0.0 ! ! D70 D(3,13,16,18) -121.082 -DE/DX = 0.0 ! ! D71 D(14,13,16,2) -121.0068 -DE/DX = 0.0 ! ! D72 D(14,13,16,17) -0.009 -DE/DX = 0.0 ! ! D73 D(14,13,16,18) 117.914 -DE/DX = 0.0 ! ! D74 D(15,13,16,2) 121.0694 -DE/DX = 0.0 ! ! D75 D(15,13,16,17) -117.9328 -DE/DX = 0.0 ! ! D76 D(15,13,16,18) -0.0098 -DE/DX = 0.0 ! ! D77 D(7,19,21,20) -18.4876 -DE/DX = 0.0 ! ! D78 D(7,19,21,22) 100.2972 -DE/DX = 0.0 ! ! D79 D(7,19,21,23) -133.5471 -DE/DX = 0.0 ! ! D80 D(9,20,21,19) 18.4875 -DE/DX = 0.0 ! ! D81 D(9,20,21,22) -100.2814 -DE/DX = 0.0 ! ! D82 D(9,20,21,23) 133.5442 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.873978 -0.148274 -0.160861 2 6 0 -1.367625 -0.246191 -0.318657 3 6 0 -2.274800 2.182153 -0.064065 4 6 0 -3.341363 1.102855 -0.029506 5 1 0 -3.461013 -1.052524 -0.148637 6 1 0 -4.372325 1.386974 0.107720 7 6 0 -1.022834 0.577553 -1.590177 8 1 0 -1.354351 0.065550 -2.513713 9 6 0 -1.565333 2.029585 -1.437890 10 1 0 -2.211603 2.360803 -2.273119 11 1 0 -2.686059 3.203971 0.047889 12 1 0 -1.007895 -1.288038 -0.423096 13 6 0 -1.265154 1.871534 1.071174 14 1 0 -0.440975 2.606459 1.037117 15 1 0 -1.759380 1.999579 2.049590 16 6 0 -0.727322 0.431946 0.920215 17 1 0 0.371844 0.430882 0.808816 18 1 0 -0.951688 -0.161849 1.822990 19 8 0 0.403098 0.722028 -1.764403 20 8 0 -0.403230 2.880690 -1.538022 21 6 0 0.787502 2.076549 -1.469149 22 1 0 1.207199 2.126648 -0.454564 23 1 0 1.455932 2.410765 -2.275524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517757 0.000000 3 C 2.408168 2.604734 0.000000 4 C 1.342024 2.408148 1.517773 0.000000 5 H 1.078159 2.249745 3.446359 2.161983 0.000000 6 H 2.161982 3.446338 2.249763 1.078164 2.616746 7 C 2.448776 1.553769 2.543851 2.843803 3.268012 8 H 2.809075 2.217122 3.365711 3.345969 3.358824 9 C 2.843663 2.543801 1.553710 2.448807 3.841245 10 H 3.346019 3.365805 2.217167 2.809376 4.210137 11 H 3.363991 3.711636 1.107149 2.202295 4.330927 12 H 2.202294 1.107140 3.711628 3.363980 2.479634 13 C 2.861092 2.535130 1.550690 2.472449 3.854847 14 H 3.865644 3.291567 2.180723 3.436679 4.890276 15 H 3.277453 3.287180 2.183239 2.762141 4.128328 16 C 2.472552 1.550697 2.535099 2.860997 3.289250 17 H 3.436722 2.180682 3.291443 3.865519 4.219953 18 H 2.762435 2.183293 3.287240 3.277463 3.313205 19 O 3.750733 2.482557 3.492027 4.144380 4.548745 20 O 4.144369 3.492033 2.482595 3.750859 5.172098 21 C 4.479720 3.370953 3.370921 4.479753 5.439184 22 H 4.681616 3.504076 3.504267 4.681692 5.656229 23 H 5.456061 4.342950 4.342946 5.456122 6.379213 6 7 8 9 10 6 H 0.000000 7 C 3.841498 0.000000 8 H 4.210254 1.106784 0.000000 9 C 3.268189 1.557528 2.249298 0.000000 10 H 3.359384 2.249347 2.461901 1.106788 0.000000 11 H 2.479628 3.513922 4.264381 2.200625 2.514582 12 H 4.330918 2.200621 2.514540 3.513853 4.264451 13 C 3.289005 2.969156 4.015090 2.531894 3.509907 14 H 4.219768 3.370117 4.460815 2.778961 3.762066 15 H 3.312647 3.976501 4.972751 3.493003 4.361285 16 C 3.854644 2.531916 3.509882 2.969070 4.015093 17 H 4.890070 2.778814 3.761970 3.369895 4.460619 18 H 4.128167 3.493062 4.361289 3.976465 4.972853 19 O 5.172201 1.443783 2.020162 2.385590 3.127465 20 O 4.548997 2.385596 3.127558 1.443915 2.020115 21 C 5.439288 2.353498 3.118135 2.353512 3.117981 22 H 5.656357 2.943188 3.879401 2.943346 3.879456 23 H 6.379387 3.158266 3.668032 3.158318 3.667877 11 12 13 14 15 11 H 0.000000 12 H 4.818321 0.000000 13 C 2.200335 3.504557 0.000000 14 H 2.525074 4.197705 1.104783 0.000000 15 H 2.513185 4.181787 1.103610 1.769632 0.000000 16 C 3.504530 2.200353 1.544171 2.196399 2.190458 17 H 4.197595 2.525069 2.196377 2.333651 2.922746 18 H 4.181838 2.513238 2.190464 2.922661 2.318509 19 O 4.357446 2.798279 3.484957 3.480238 4.566727 20 O 2.798381 4.357405 2.927322 2.589975 3.935284 21 C 3.954506 3.954506 3.272410 2.841009 4.344428 22 H 4.070693 4.070345 2.916417 2.274161 3.884266 23 H 4.814927 4.814880 4.346892 3.822322 5.404990 16 17 18 19 20 16 C 0.000000 17 H 1.104797 0.000000 18 H 1.103600 1.769637 0.000000 19 O 2.927315 2.589826 3.935235 0.000000 20 O 3.484870 3.479936 4.566646 2.315435 0.000000 21 C 3.272380 2.840795 4.344351 1.438635 1.438483 22 H 2.916231 2.273669 3.883975 2.082118 2.082293 23 H 4.346846 3.822086 5.404886 2.054638 2.054562 21 22 23 21 C 0.000000 22 H 1.099107 0.000000 23 H 1.099427 1.859701 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.021213 0.671148 -0.659055 2 6 0 0.792974 1.302379 -0.029323 3 6 0 0.793004 -1.302355 -0.029721 4 6 0 2.021317 -0.670876 -0.659098 5 1 0 2.801369 1.308584 -1.043061 6 1 0 2.801682 -1.308162 -1.042938 7 6 0 -0.417682 0.778894 -0.850587 8 1 0 -0.455667 1.231187 -1.860022 9 6 0 -0.417595 -0.778634 -0.850806 10 1 0 -0.455821 -1.230714 -1.860332 11 1 0 0.818652 -2.409150 -0.040955 12 1 0 0.818539 2.409171 -0.040225 13 6 0 0.693660 -0.772315 1.424179 14 1 0 -0.224924 -1.167180 1.894104 15 1 0 1.540446 -1.159531 2.016608 16 6 0 0.693600 0.771857 1.424407 17 1 0 -0.225115 1.166471 1.894319 18 1 0 1.540242 1.158978 2.017087 19 8 0 -1.675403 1.157749 -0.251326 20 8 0 -1.675423 -1.157686 -0.251574 21 6 0 -2.294571 -0.000120 0.336585 22 1 0 -2.118632 0.000014 1.421520 23 1 0 -3.349688 -0.000052 0.027609 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9948538 1.1848620 1.0821667 ********************************************************************** 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 -- -1.16228 -1.10534 -1.04688 -0.97066 -0.95942 Alpha occ. eigenvalues -- -0.94987 -0.85909 -0.80711 -0.77377 -0.76133 Alpha occ. eigenvalues -- -0.66503 -0.64969 -0.63611 -0.61520 -0.56586 Alpha occ. eigenvalues -- -0.56242 -0.55612 -0.51825 -0.51800 -0.50282 Alpha occ. eigenvalues -- -0.49213 -0.48782 -0.47040 -0.46949 -0.43645 Alpha occ. eigenvalues -- -0.41417 -0.41379 -0.38132 -0.38062 -0.35623 Alpha virt. eigenvalues -- 0.02851 0.05997 0.08032 0.11106 0.12193 Alpha virt. eigenvalues -- 0.12542 0.13407 0.13938 0.14475 0.14674 Alpha virt. eigenvalues -- 0.15435 0.16558 0.17453 0.18615 0.19248 Alpha virt. eigenvalues -- 0.19605 0.20204 0.20288 0.20507 0.20908 Alpha virt. eigenvalues -- 0.22151 0.22223 0.22337 0.22458 0.23382 Alpha virt. eigenvalues -- 0.23427 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.172522 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.122136 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.122144 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.172501 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.853451 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.853452 7 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 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 H 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 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 C 3.897371 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.862239 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.897346 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.862234 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.860103 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.860108 13 C 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 H 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 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.256646 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.859138 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.866128 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.256648 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.859136 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.866129 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.486838 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.486819 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 3.770480 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.888614 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.867818 Mulliken charges: 1 1 C -0.172522 2 C -0.122136 3 C -0.122144 4 C -0.172501 5 H 0.146549 6 H 0.146548 7 C 0.102629 8 H 0.137761 9 C 0.102654 10 H 0.137766 11 H 0.139897 12 H 0.139892 13 C -0.256646 14 H 0.140862 15 H 0.133872 16 C -0.256648 17 H 0.140864 18 H 0.133871 19 O -0.486838 20 O -0.486819 21 C 0.229520 22 H 0.111386 23 H 0.132182 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.025972 2 C 0.017756 3 C 0.017752 4 C -0.025952 7 C 0.240390 9 C 0.240420 13 C 0.018088 16 C 0.018087 19 O -0.486838 20 O -0.486819 21 C 0.473088 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6032 Y= -0.0005 Z= 0.4170 Tot= 1.6565 N-N= 3.891771958308D+02 E-N=-7.019072826338D+02 KE=-3.769905341427D+01 1|1| IMPERIAL COLLEGE-CHWS-285|FOpt|RPM6|ZDO|C9H12O2|AT3815|31-Oct-201 7|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title C ard Required||0,1|C,-2.8739778655,-0.1482740049,-0.1608607761|C,-1.367 6248188,-0.2461908351,-0.318656757|C,-2.2748003774,2.1821534422,-0.064 0652235|C,-3.34136327,1.1028553674,-0.0295055083|H,-3.4610126205,-1.05 25241949,-0.1486370943|H,-4.3723252894,1.3869738829,0.1077198888|C,-1. 0228339154,0.5775530396,-1.5901765429|H,-1.3543505284,0.0655497481,-2. 5137127951|C,-1.5653332837,2.0295845613,-1.4378896885|H,-2.2116033339, 2.3608029676,-2.273119493|H,-2.6860591251,3.2039712076,0.0478893257|H, -1.0078945105,-1.2880383889,-0.4230964133|C,-1.2651540031,1.8715335363 ,1.0711738174|H,-0.4409748561,2.6064586127,1.0371172686|H,-1.759380138 9,1.9995793665,2.0495902634|C,-0.7273215069,0.4319456329,0.9202154709| H,0.3718439188,0.4308820504,0.8088164358|H,-0.9516881729,-0.1618485186 ,1.8229900517|O,0.403097861,0.7220275645,-1.7644030309|O,-0.4032302956 ,2.8806903981,-1.5380223965|C,0.7875024529,2.0765486076,-1.4691485738| H,1.2071987482,2.1266477427,-0.4545638147|H,1.4559321912,2.4107646238, -2.2755240144||Version=EM64W-G09RevD.01|State=1-A|HF=-0.1136716|RMSD=5 .587e-009|RMSF=1.546e-005|Dipole=-0.4102517,-0.2017765,0.4644731|PG=C0 1 [X(C9H12O2)]||@ A AA AAA AAAA AAAAA AAAAAA KKKKKKKK AAAAAAA KKKKKKKK AAAAAAAA KKKKKKKK ZZZZZZZZZZZZZZZZZZZZ AAAA AAA KKKKKKKK ZZZZZZZZZZZZZZZZZZZ AAAA AAA KKKKKKKK K ZZZZZZZZZZZZZZZZZZ AAAA AAA KKKKKKKK KKK ZZZZZZZZZZZZZZZZZ AAAA AAA KKKKKKKK KKKKK ZZZZZZZZZZZZZZZZ AAAA AAA KKKKKKKK KKKKKKK ZZZZZZ AAAA AAA KKKKKKKK KKKKKKK ZZZZZZ AAAA AAA KKKKKKKK KKKKKKK ZZZZZZ AAAA AAA KKKKKKKK KKKKKKK ZZZZZZ AAAA AAA KKKKKKKK KKKKKKK ZZZZZZ AAAAAAAAAAAAAAAAAA KKKKKKKK KKKKKKK ZZZZZZ AAAAAAAAAAAAAAAAAAA KKKKKKKK KKKKKKK ZZZZZZ AAAAAAAAAAAAAAAAAAAA KKKKKKKKKKKKKKK ZZZZZZ AAAAAAAAAAAAAAAAAAAAA KKKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKK KKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKK KKKKKKKKKK ZZZZZZ AAAAAA KKKKK KKKKKKKKKK ZZZZZZ AAAAAA KKKKK KKKKKKKKKK ZZZZZZ KKKKK KKKKKKKKKK ZZZZZZ KKKKK KKKKKKKKKK ZZZZZZ KKKKK KKKKKKKKKK ZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKK (J.P.) Job cpu time: 0 days 0 hours 1 minutes 3.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 31 17:02:47 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=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; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\2\at3815minexopdtex2.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.8739778655,-0.1482740049,-0.1608607761 C,0,-1.3676248188,-0.2461908351,-0.318656757 C,0,-2.2748003774,2.1821534422,-0.0640652235 C,0,-3.34136327,1.1028553674,-0.0295055083 H,0,-3.4610126205,-1.0525241949,-0.1486370943 H,0,-4.3723252894,1.3869738829,0.1077198888 C,0,-1.0228339154,0.5775530396,-1.5901765429 H,0,-1.3543505284,0.0655497481,-2.5137127951 C,0,-1.5653332837,2.0295845613,-1.4378896885 H,0,-2.2116033339,2.3608029676,-2.273119493 H,0,-2.6860591251,3.2039712076,0.0478893257 H,0,-1.0078945105,-1.2880383889,-0.4230964133 C,0,-1.2651540031,1.8715335363,1.0711738174 H,0,-0.4409748561,2.6064586127,1.0371172686 H,0,-1.7593801389,1.9995793665,2.0495902634 C,0,-0.7273215069,0.4319456329,0.9202154709 H,0,0.3718439188,0.4308820504,0.8088164358 H,0,-0.9516881729,-0.1618485186,1.8229900517 O,0,0.403097861,0.7220275645,-1.7644030309 O,0,-0.4032302956,2.8806903981,-1.5380223965 C,0,0.7875024529,2.0765486076,-1.4691485738 H,0,1.2071987482,2.1266477427,-0.4545638147 H,0,1.4559321912,2.4107646238,-2.2755240144 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5178 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.342 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0782 calculate D2E/DX2 analytically ! ! R4 R(2,7) 1.5538 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.1071 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.5507 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5178 calculate D2E/DX2 analytically ! ! R8 R(3,9) 1.5537 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.1071 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.5507 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.0782 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.1068 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.5575 calculate D2E/DX2 analytically ! ! R14 R(7,19) 1.4438 calculate D2E/DX2 analytically ! ! R15 R(9,10) 1.1068 calculate D2E/DX2 analytically ! ! R16 R(9,20) 1.4439 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.1048 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.1036 calculate D2E/DX2 analytically ! ! R19 R(13,16) 1.5442 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.1048 calculate D2E/DX2 analytically ! ! R21 R(16,18) 1.1036 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.4386 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.4385 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.0991 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.0994 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 114.5806 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 119.1737 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 126.2393 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 105.7307 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 113.1409 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 107.3698 calculate D2E/DX2 analytically ! ! A7 A(7,2,12) 110.4625 calculate D2E/DX2 analytically ! ! A8 A(7,2,16) 109.2879 calculate D2E/DX2 analytically ! ! A9 A(12,2,16) 110.6538 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 105.7348 calculate D2E/DX2 analytically ! ! A11 A(4,3,11) 113.1393 calculate D2E/DX2 analytically ! ! A12 A(4,3,13) 107.3629 calculate D2E/DX2 analytically ! ! A13 A(9,3,11) 110.4664 calculate D2E/DX2 analytically ! ! A14 A(9,3,13) 109.29 calculate D2E/DX2 analytically ! ! A15 A(11,3,13) 110.6524 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 114.5811 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 126.2388 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 119.1736 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 111.7855 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 109.6908 calculate D2E/DX2 analytically ! ! A21 A(2,7,19) 111.7752 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 114.1124 calculate D2E/DX2 analytically ! ! A23 A(8,7,19) 103.9707 calculate D2E/DX2 analytically ! ! A24 A(9,7,19) 105.2191 calculate D2E/DX2 analytically ! ! A25 A(3,9,7) 109.6971 calculate D2E/DX2 analytically ! ! A26 A(3,9,10) 111.793 calculate D2E/DX2 analytically ! ! A27 A(3,9,20) 111.7739 calculate D2E/DX2 analytically ! ! A28 A(7,9,10) 114.1162 calculate D2E/DX2 analytically ! ! A29 A(7,9,20) 105.2131 calculate D2E/DX2 analytically ! ! A30 A(10,9,20) 103.9586 calculate D2E/DX2 analytically ! ! A31 A(3,13,14) 109.263 calculate D2E/DX2 analytically ! ! A32 A(3,13,15) 109.5251 calculate D2E/DX2 analytically ! ! A33 A(3,13,16) 109.9958 calculate D2E/DX2 analytically ! ! A34 A(14,13,15) 106.5129 calculate D2E/DX2 analytically ! ! A35 A(14,13,16) 110.9357 calculate D2E/DX2 analytically ! ! A36 A(15,13,16) 110.5371 calculate D2E/DX2 analytically ! ! A37 A(2,16,13) 109.9974 calculate D2E/DX2 analytically ! ! A38 A(2,16,17) 109.2585 calculate D2E/DX2 analytically ! ! A39 A(2,16,18) 109.5293 calculate D2E/DX2 analytically ! ! A40 A(13,16,17) 110.9331 calculate D2E/DX2 analytically ! ! A41 A(13,16,18) 110.5381 calculate D2E/DX2 analytically ! ! A42 A(17,16,18) 106.513 calculate D2E/DX2 analytically ! ! A43 A(7,19,21) 109.4721 calculate D2E/DX2 analytically ! ! A44 A(9,20,21) 109.4741 calculate D2E/DX2 analytically ! ! A45 A(19,21,20) 107.1773 calculate D2E/DX2 analytically ! ! A46 A(19,21,22) 109.5359 calculate D2E/DX2 analytically ! ! A47 A(19,21,23) 107.3461 calculate D2E/DX2 analytically ! ! A48 A(20,21,22) 109.5605 calculate D2E/DX2 analytically ! ! A49 A(20,21,23) 107.3503 calculate D2E/DX2 analytically ! ! A50 A(22,21,23) 115.5331 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -59.0897 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) 179.8891 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) 57.5046 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 121.7767 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) 0.7555 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,16) -121.629 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 0.0149 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) -179.0466 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) 179.077 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) 0.0155 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) -71.6557 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) 55.956 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,19) 172.264 calculate D2E/DX2 analytically ! ! D14 D(12,2,7,8) 51.0882 calculate D2E/DX2 analytically ! ! D15 D(12,2,7,9) 178.6998 calculate D2E/DX2 analytically ! ! D16 D(12,2,7,19) -64.9921 calculate D2E/DX2 analytically ! ! D17 D(16,2,7,8) 173.0563 calculate D2E/DX2 analytically ! ! D18 D(16,2,7,9) -59.3321 calculate D2E/DX2 analytically ! ! D19 D(16,2,7,19) 56.976 calculate D2E/DX2 analytically ! ! D20 D(1,2,16,13) -54.7134 calculate D2E/DX2 analytically ! ! D21 D(1,2,16,17) -176.7111 calculate D2E/DX2 analytically ! ! D22 D(1,2,16,18) 66.9688 calculate D2E/DX2 analytically ! ! D23 D(7,2,16,13) 59.5185 calculate D2E/DX2 analytically ! ! D24 D(7,2,16,17) -62.4792 calculate D2E/DX2 analytically ! ! D25 D(7,2,16,18) -178.7993 calculate D2E/DX2 analytically ! ! D26 D(12,2,16,13) -178.6286 calculate D2E/DX2 analytically ! ! D27 D(12,2,16,17) 59.3737 calculate D2E/DX2 analytically ! ! D28 D(12,2,16,18) -56.9464 calculate D2E/DX2 analytically ! ! D29 D(9,3,4,1) 59.0673 calculate D2E/DX2 analytically ! ! D30 D(9,3,4,6) -121.7996 calculate D2E/DX2 analytically ! ! D31 D(11,3,4,1) -179.9049 calculate D2E/DX2 analytically ! ! D32 D(11,3,4,6) -0.7718 calculate D2E/DX2 analytically ! ! D33 D(13,3,4,1) -57.5281 calculate D2E/DX2 analytically ! ! D34 D(13,3,4,6) 121.6049 calculate D2E/DX2 analytically ! ! D35 D(4,3,9,7) -55.9534 calculate D2E/DX2 analytically ! ! D36 D(4,3,9,10) 71.6738 calculate D2E/DX2 analytically ! ! D37 D(4,3,9,20) -172.2572 calculate D2E/DX2 analytically ! ! D38 D(11,3,9,7) -178.7001 calculate D2E/DX2 analytically ! ! D39 D(11,3,9,10) -51.0729 calculate D2E/DX2 analytically ! ! D40 D(11,3,9,20) 64.9962 calculate D2E/DX2 analytically ! ! D41 D(13,3,9,7) 59.3297 calculate D2E/DX2 analytically ! ! D42 D(13,3,9,10) -173.0431 calculate D2E/DX2 analytically ! ! D43 D(13,3,9,20) -56.974 calculate D2E/DX2 analytically ! ! D44 D(4,3,13,14) 176.7238 calculate D2E/DX2 analytically ! ! D45 D(4,3,13,15) -66.9562 calculate D2E/DX2 analytically ! ! D46 D(4,3,13,16) 54.7211 calculate D2E/DX2 analytically ! ! D47 D(9,3,13,14) 62.4897 calculate D2E/DX2 analytically ! ! D48 D(9,3,13,15) 178.8097 calculate D2E/DX2 analytically ! ! D49 D(9,3,13,16) -59.513 calculate D2E/DX2 analytically ! ! D50 D(11,3,13,14) -59.3685 calculate D2E/DX2 analytically ! ! D51 D(11,3,13,15) 56.9515 calculate D2E/DX2 analytically ! ! D52 D(11,3,13,16) 178.6288 calculate D2E/DX2 analytically ! ! D53 D(2,7,9,3) 0.0015 calculate D2E/DX2 analytically ! ! D54 D(2,7,9,10) -126.3185 calculate D2E/DX2 analytically ! ! D55 D(2,7,9,20) 120.3767 calculate D2E/DX2 analytically ! ! D56 D(8,7,9,3) 126.3035 calculate D2E/DX2 analytically ! ! D57 D(8,7,9,10) -0.0166 calculate D2E/DX2 analytically ! ! D58 D(8,7,9,20) -113.3214 calculate D2E/DX2 analytically ! ! D59 D(19,7,9,3) -120.3754 calculate D2E/DX2 analytically ! ! D60 D(19,7,9,10) 113.3046 calculate D2E/DX2 analytically ! ! D61 D(19,7,9,20) -0.0003 calculate D2E/DX2 analytically ! ! D62 D(2,7,19,21) -107.7449 calculate D2E/DX2 analytically ! ! D63 D(8,7,19,21) 131.5105 calculate D2E/DX2 analytically ! ! D64 D(9,7,19,21) 11.2478 calculate D2E/DX2 analytically ! ! D65 D(3,9,20,21) 107.7471 calculate D2E/DX2 analytically ! ! D66 D(7,9,20,21) -11.2488 calculate D2E/DX2 analytically ! ! D67 D(10,9,20,21) -131.5074 calculate D2E/DX2 analytically ! ! D68 D(3,13,16,2) -0.0028 calculate D2E/DX2 analytically ! ! D69 D(3,13,16,17) 120.995 calculate D2E/DX2 analytically ! ! D70 D(3,13,16,18) -121.082 calculate D2E/DX2 analytically ! ! D71 D(14,13,16,2) -121.0068 calculate D2E/DX2 analytically ! ! D72 D(14,13,16,17) -0.009 calculate D2E/DX2 analytically ! ! D73 D(14,13,16,18) 117.914 calculate D2E/DX2 analytically ! ! D74 D(15,13,16,2) 121.0694 calculate D2E/DX2 analytically ! ! D75 D(15,13,16,17) -117.9328 calculate D2E/DX2 analytically ! ! D76 D(15,13,16,18) -0.0098 calculate D2E/DX2 analytically ! ! D77 D(7,19,21,20) -18.4876 calculate D2E/DX2 analytically ! ! D78 D(7,19,21,22) 100.2972 calculate D2E/DX2 analytically ! ! D79 D(7,19,21,23) -133.5471 calculate D2E/DX2 analytically ! ! D80 D(9,20,21,19) 18.4875 calculate D2E/DX2 analytically ! ! D81 D(9,20,21,22) -100.2814 calculate D2E/DX2 analytically ! ! D82 D(9,20,21,23) 133.5442 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.873978 -0.148274 -0.160861 2 6 0 -1.367625 -0.246191 -0.318657 3 6 0 -2.274800 2.182153 -0.064065 4 6 0 -3.341363 1.102855 -0.029506 5 1 0 -3.461013 -1.052524 -0.148637 6 1 0 -4.372325 1.386974 0.107720 7 6 0 -1.022834 0.577553 -1.590177 8 1 0 -1.354351 0.065550 -2.513713 9 6 0 -1.565333 2.029585 -1.437890 10 1 0 -2.211603 2.360803 -2.273119 11 1 0 -2.686059 3.203971 0.047889 12 1 0 -1.007895 -1.288038 -0.423096 13 6 0 -1.265154 1.871534 1.071174 14 1 0 -0.440975 2.606459 1.037117 15 1 0 -1.759380 1.999579 2.049590 16 6 0 -0.727322 0.431946 0.920215 17 1 0 0.371844 0.430882 0.808816 18 1 0 -0.951688 -0.161849 1.822990 19 8 0 0.403098 0.722028 -1.764403 20 8 0 -0.403230 2.880690 -1.538022 21 6 0 0.787502 2.076549 -1.469149 22 1 0 1.207199 2.126648 -0.454564 23 1 0 1.455932 2.410765 -2.275524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517757 0.000000 3 C 2.408168 2.604734 0.000000 4 C 1.342024 2.408148 1.517773 0.000000 5 H 1.078159 2.249745 3.446359 2.161983 0.000000 6 H 2.161982 3.446338 2.249763 1.078164 2.616746 7 C 2.448776 1.553769 2.543851 2.843803 3.268012 8 H 2.809075 2.217122 3.365711 3.345969 3.358824 9 C 2.843663 2.543801 1.553710 2.448807 3.841245 10 H 3.346019 3.365805 2.217167 2.809376 4.210137 11 H 3.363991 3.711636 1.107149 2.202295 4.330927 12 H 2.202294 1.107140 3.711628 3.363980 2.479634 13 C 2.861092 2.535130 1.550690 2.472449 3.854847 14 H 3.865644 3.291567 2.180723 3.436679 4.890276 15 H 3.277453 3.287180 2.183239 2.762141 4.128328 16 C 2.472552 1.550697 2.535099 2.860997 3.289250 17 H 3.436722 2.180682 3.291443 3.865519 4.219953 18 H 2.762435 2.183293 3.287240 3.277463 3.313205 19 O 3.750733 2.482557 3.492027 4.144380 4.548745 20 O 4.144369 3.492033 2.482595 3.750859 5.172098 21 C 4.479720 3.370953 3.370921 4.479753 5.439184 22 H 4.681616 3.504076 3.504267 4.681692 5.656229 23 H 5.456061 4.342950 4.342946 5.456122 6.379213 6 7 8 9 10 6 H 0.000000 7 C 3.841498 0.000000 8 H 4.210254 1.106784 0.000000 9 C 3.268189 1.557528 2.249298 0.000000 10 H 3.359384 2.249347 2.461901 1.106788 0.000000 11 H 2.479628 3.513922 4.264381 2.200625 2.514582 12 H 4.330918 2.200621 2.514540 3.513853 4.264451 13 C 3.289005 2.969156 4.015090 2.531894 3.509907 14 H 4.219768 3.370117 4.460815 2.778961 3.762066 15 H 3.312647 3.976501 4.972751 3.493003 4.361285 16 C 3.854644 2.531916 3.509882 2.969070 4.015093 17 H 4.890070 2.778814 3.761970 3.369895 4.460619 18 H 4.128167 3.493062 4.361289 3.976465 4.972853 19 O 5.172201 1.443783 2.020162 2.385590 3.127465 20 O 4.548997 2.385596 3.127558 1.443915 2.020115 21 C 5.439288 2.353498 3.118135 2.353512 3.117981 22 H 5.656357 2.943188 3.879401 2.943346 3.879456 23 H 6.379387 3.158266 3.668032 3.158318 3.667877 11 12 13 14 15 11 H 0.000000 12 H 4.818321 0.000000 13 C 2.200335 3.504557 0.000000 14 H 2.525074 4.197705 1.104783 0.000000 15 H 2.513185 4.181787 1.103610 1.769632 0.000000 16 C 3.504530 2.200353 1.544171 2.196399 2.190458 17 H 4.197595 2.525069 2.196377 2.333651 2.922746 18 H 4.181838 2.513238 2.190464 2.922661 2.318509 19 O 4.357446 2.798279 3.484957 3.480238 4.566727 20 O 2.798381 4.357405 2.927322 2.589975 3.935284 21 C 3.954506 3.954506 3.272410 2.841009 4.344428 22 H 4.070693 4.070345 2.916417 2.274161 3.884266 23 H 4.814927 4.814880 4.346892 3.822322 5.404990 16 17 18 19 20 16 C 0.000000 17 H 1.104797 0.000000 18 H 1.103600 1.769637 0.000000 19 O 2.927315 2.589826 3.935235 0.000000 20 O 3.484870 3.479936 4.566646 2.315435 0.000000 21 C 3.272380 2.840795 4.344351 1.438635 1.438483 22 H 2.916231 2.273669 3.883975 2.082118 2.082293 23 H 4.346846 3.822086 5.404886 2.054638 2.054562 21 22 23 21 C 0.000000 22 H 1.099107 0.000000 23 H 1.099427 1.859701 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.021213 0.671148 -0.659055 2 6 0 0.792974 1.302379 -0.029323 3 6 0 0.793004 -1.302355 -0.029721 4 6 0 2.021317 -0.670876 -0.659098 5 1 0 2.801369 1.308584 -1.043061 6 1 0 2.801682 -1.308162 -1.042938 7 6 0 -0.417682 0.778894 -0.850587 8 1 0 -0.455667 1.231187 -1.860022 9 6 0 -0.417595 -0.778634 -0.850806 10 1 0 -0.455821 -1.230714 -1.860332 11 1 0 0.818652 -2.409150 -0.040955 12 1 0 0.818539 2.409171 -0.040225 13 6 0 0.693660 -0.772315 1.424179 14 1 0 -0.224924 -1.167180 1.894104 15 1 0 1.540446 -1.159531 2.016608 16 6 0 0.693600 0.771857 1.424407 17 1 0 -0.225115 1.166471 1.894319 18 1 0 1.540242 1.158978 2.017087 19 8 0 -1.675403 1.157749 -0.251326 20 8 0 -1.675423 -1.157686 -0.251574 21 6 0 -2.294571 -0.000120 0.336585 22 1 0 -2.118632 0.000014 1.421520 23 1 0 -3.349688 -0.000052 0.027609 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9948538 1.1848620 1.0821667 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 389.1771958308 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: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\2\at3815minexopdtex2.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) = -0.113671582924 A.U. after 2 cycles NFock= 1 Conv=0.68D-09 -V/T= 0.9970 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=1.90D-01 Max=2.47D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=2.79D-02 Max=1.39D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=4.53D-03 Max=5.05D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=6.55D-04 Max=3.92D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=1.22D-04 Max=9.62D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=2.09D-05 Max=1.19D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.28D-06 Max=1.90D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 30 RMS=4.04D-07 Max=2.32D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 3 RMS=4.46D-08 Max=2.58D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=6.05D-09 Max=4.24D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 66.80 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 -- -1.16228 -1.10534 -1.04688 -0.97066 -0.95942 Alpha occ. eigenvalues -- -0.94987 -0.85909 -0.80711 -0.77377 -0.76133 Alpha occ. eigenvalues -- -0.66503 -0.64969 -0.63611 -0.61520 -0.56586 Alpha occ. eigenvalues -- -0.56242 -0.55612 -0.51825 -0.51800 -0.50282 Alpha occ. eigenvalues -- -0.49213 -0.48782 -0.47040 -0.46949 -0.43645 Alpha occ. eigenvalues -- -0.41417 -0.41379 -0.38132 -0.38062 -0.35623 Alpha virt. eigenvalues -- 0.02851 0.05997 0.08032 0.11106 0.12193 Alpha virt. eigenvalues -- 0.12542 0.13407 0.13938 0.14475 0.14674 Alpha virt. eigenvalues -- 0.15435 0.16558 0.17453 0.18615 0.19248 Alpha virt. eigenvalues -- 0.19605 0.20204 0.20288 0.20507 0.20908 Alpha virt. eigenvalues -- 0.22151 0.22223 0.22337 0.22458 0.23382 Alpha virt. eigenvalues -- 0.23427 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.172522 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.122136 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.122145 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.172500 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.853451 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.853452 7 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 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 H 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 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 C 3.897371 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.862239 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.897346 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.862234 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.860103 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.860108 13 C 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 H 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 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.256646 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.859138 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.866128 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.256648 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.859136 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.866129 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.486838 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.486819 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 3.770480 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.888614 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.867818 Mulliken charges: 1 1 C -0.172522 2 C -0.122136 3 C -0.122145 4 C -0.172500 5 H 0.146549 6 H 0.146548 7 C 0.102629 8 H 0.137761 9 C 0.102654 10 H 0.137766 11 H 0.139897 12 H 0.139892 13 C -0.256646 14 H 0.140862 15 H 0.133872 16 C -0.256648 17 H 0.140864 18 H 0.133871 19 O -0.486838 20 O -0.486819 21 C 0.229520 22 H 0.111386 23 H 0.132182 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.025972 2 C 0.017756 3 C 0.017752 4 C -0.025952 7 C 0.240389 9 C 0.240420 13 C 0.018088 16 C 0.018087 19 O -0.486838 20 O -0.486819 21 C 0.473088 APT charges: 1 1 C -0.194453 2 C -0.125194 3 C -0.125230 4 C -0.194417 5 H 0.168844 6 H 0.168841 7 C 0.263394 8 H 0.093371 9 C 0.263444 10 H 0.093382 11 H 0.124182 12 H 0.124173 13 C -0.254569 14 H 0.132286 15 H 0.127458 16 C -0.254578 17 H 0.132286 18 H 0.127459 19 O -0.647366 20 O -0.647420 21 C 0.477953 22 H 0.041624 23 H 0.104500 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.025609 2 C -0.001021 3 C -0.001048 4 C -0.025576 7 C 0.356765 9 C 0.356826 13 C 0.005175 16 C 0.005167 19 O -0.647366 20 O -0.647420 21 C 0.624077 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6032 Y= -0.0005 Z= 0.4170 Tot= 1.6565 N-N= 3.891771958308D+02 E-N=-7.019072826338D+02 KE=-3.769905341417D+01 Exact polarizability: 71.190 0.000 75.885 -6.267 0.001 53.327 Approx polarizability: 51.221 0.000 61.837 -7.417 0.001 38.402 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 --- -2.2218 -1.9098 -0.8855 -0.0025 0.2126 0.4203 Low frequencies --- 103.9711 156.0975 226.4262 Diagonal vibrational polarizability: 13.9699199 5.5508142 18.8336637 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 -- 103.9711 156.0974 226.4261 Red. masses -- 5.0759 2.3787 4.3512 Frc consts -- 0.0323 0.0341 0.1314 IR Inten -- 0.1654 15.2335 7.4852 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.07 -0.06 0.00 0.00 0.04 -0.08 0.00 -0.05 2 6 0.06 0.03 -0.08 -0.02 0.00 0.00 -0.01 0.00 0.11 3 6 -0.06 0.03 0.08 -0.02 0.00 0.00 -0.01 0.00 0.11 4 6 -0.02 -0.07 0.06 0.00 0.00 0.04 -0.08 0.00 -0.05 5 1 0.04 -0.14 -0.12 0.01 0.00 0.07 -0.14 0.00 -0.17 6 1 -0.04 -0.14 0.12 0.01 0.00 0.07 -0.14 0.00 -0.17 7 6 -0.02 0.03 0.05 0.00 0.00 -0.04 0.00 0.00 0.08 8 1 -0.19 0.09 0.08 0.02 0.01 -0.04 0.14 -0.02 0.06 9 6 0.02 0.03 -0.05 0.00 0.00 -0.04 0.00 0.00 0.08 10 1 0.19 0.09 -0.08 0.02 -0.01 -0.04 0.14 0.02 0.06 11 1 -0.12 0.03 0.17 -0.02 0.00 0.00 -0.02 0.00 0.12 12 1 0.12 0.03 -0.17 -0.02 0.00 0.00 -0.02 0.00 0.12 13 6 -0.08 0.14 0.04 -0.05 0.00 0.00 0.21 0.00 0.12 14 1 -0.13 0.26 0.03 -0.05 -0.01 -0.01 0.29 0.00 0.28 15 1 -0.14 0.10 0.10 -0.05 0.00 0.01 0.32 0.01 -0.03 16 6 0.08 0.14 -0.04 -0.05 0.00 0.00 0.21 0.00 0.12 17 1 0.13 0.26 -0.03 -0.05 0.01 -0.01 0.29 -0.01 0.27 18 1 0.14 0.10 -0.10 -0.05 0.00 0.01 0.31 0.00 -0.02 19 8 0.06 -0.04 0.29 -0.03 -0.03 -0.10 -0.12 -0.02 -0.18 20 8 -0.06 -0.04 -0.29 -0.03 0.03 -0.10 -0.12 0.02 -0.18 21 6 0.00 -0.16 0.00 0.20 0.00 0.21 -0.05 0.00 -0.07 22 1 0.00 -0.42 0.00 0.65 0.00 0.13 0.11 0.00 -0.10 23 1 0.00 -0.05 0.00 0.07 0.00 0.64 -0.08 0.00 0.06 4 5 6 A A A Frequencies -- 230.7109 332.7064 349.4249 Red. masses -- 1.8276 4.4806 2.8149 Frc consts -- 0.0573 0.2922 0.2025 IR Inten -- 0.2268 0.6241 2.4493 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.02 -0.02 0.17 -0.01 0.10 0.00 0.16 2 6 0.00 -0.01 -0.01 -0.08 -0.02 -0.02 -0.03 0.00 -0.09 3 6 0.00 -0.01 0.01 0.08 -0.02 0.02 -0.03 0.00 -0.09 4 6 -0.01 -0.03 -0.02 0.02 0.17 0.01 0.10 0.00 0.16 5 1 0.03 -0.04 0.05 -0.08 0.22 -0.02 0.25 0.00 0.45 6 1 -0.03 -0.04 -0.05 0.08 0.22 0.02 0.25 0.00 0.45 7 6 0.00 0.00 -0.01 0.04 -0.20 -0.06 -0.08 -0.01 -0.02 8 1 -0.02 -0.01 -0.02 0.03 -0.33 -0.12 -0.12 0.00 -0.02 9 6 0.00 0.00 0.01 -0.04 -0.20 0.06 -0.08 0.01 -0.02 10 1 0.02 -0.02 0.02 -0.03 -0.33 0.12 -0.12 0.00 -0.02 11 1 -0.03 -0.01 0.03 0.31 -0.01 0.00 -0.06 0.00 -0.14 12 1 0.03 -0.01 -0.03 -0.31 -0.01 0.00 -0.06 0.00 -0.14 13 6 0.17 0.01 0.02 -0.02 -0.05 0.01 0.12 0.00 -0.07 14 1 0.37 -0.18 0.24 -0.09 -0.01 -0.08 0.18 0.00 0.05 15 1 0.40 0.22 -0.16 -0.10 -0.07 0.11 0.20 0.00 -0.19 16 6 -0.17 0.01 -0.02 0.02 -0.05 -0.01 0.12 0.00 -0.07 17 1 -0.37 -0.18 -0.24 0.09 -0.01 0.08 0.18 0.00 0.05 18 1 -0.40 0.22 0.16 0.10 -0.07 -0.11 0.20 0.00 -0.19 19 8 0.04 0.02 0.05 0.20 0.03 0.09 -0.08 -0.01 0.01 20 8 -0.04 0.02 -0.05 -0.20 0.03 -0.09 -0.08 0.01 0.01 21 6 0.00 0.02 0.00 0.00 0.11 0.00 -0.08 0.00 0.02 22 1 0.00 -0.03 0.00 0.00 0.02 0.00 -0.06 0.00 0.02 23 1 0.00 0.06 0.00 0.00 0.30 0.00 -0.09 0.00 0.04 7 8 9 A A A Frequencies -- 371.7374 457.1737 534.4572 Red. masses -- 3.3998 4.1082 3.2033 Frc consts -- 0.2768 0.5059 0.5391 IR Inten -- 0.6524 2.3336 0.0189 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 0.01 0.20 0.17 0.00 -0.09 -0.02 -0.07 0.15 2 6 0.07 0.03 0.06 0.17 -0.03 -0.01 -0.14 -0.06 -0.06 3 6 -0.07 0.03 -0.06 0.17 0.03 -0.01 0.14 -0.06 0.06 4 6 -0.12 0.01 -0.20 0.17 0.00 -0.09 0.02 -0.07 -0.15 5 1 0.29 -0.02 0.49 0.13 0.02 -0.13 0.07 0.01 0.46 6 1 -0.29 -0.02 -0.49 0.13 -0.02 -0.13 -0.07 0.01 -0.46 7 6 0.08 -0.06 0.03 0.00 0.00 0.16 -0.12 -0.01 -0.05 8 1 0.14 -0.05 0.03 0.00 -0.03 0.14 -0.21 -0.07 -0.07 9 6 -0.08 -0.06 -0.03 0.00 0.00 0.16 0.12 -0.01 0.05 10 1 -0.14 -0.05 -0.03 0.00 0.03 0.14 0.21 -0.07 0.07 11 1 -0.02 0.03 0.05 0.25 0.03 -0.04 0.14 -0.06 0.11 12 1 0.02 0.03 -0.05 0.25 -0.03 -0.04 -0.14 -0.06 -0.11 13 6 -0.02 0.13 -0.06 -0.07 0.00 -0.03 0.00 0.00 0.03 14 1 -0.02 0.14 -0.05 -0.21 0.02 -0.28 -0.11 0.05 -0.13 15 1 -0.02 0.09 -0.10 -0.25 -0.02 0.19 -0.13 0.01 0.22 16 6 0.02 0.13 0.06 -0.07 0.00 -0.03 0.00 0.00 -0.03 17 1 0.02 0.14 0.05 -0.21 -0.02 -0.28 0.11 0.05 0.13 18 1 0.01 0.09 0.10 -0.25 0.02 0.19 0.13 0.01 -0.22 19 8 0.05 -0.08 -0.04 -0.15 -0.04 -0.04 -0.08 0.10 0.05 20 8 -0.05 -0.08 0.04 -0.15 0.04 -0.04 0.08 0.10 -0.05 21 6 0.00 -0.03 0.00 -0.13 0.00 0.06 0.00 0.04 0.00 22 1 0.00 -0.02 0.00 -0.04 0.00 0.04 0.00 0.01 0.00 23 1 0.00 0.03 0.00 -0.16 0.00 0.16 0.00 -0.09 0.00 10 11 12 A A A Frequencies -- 570.4767 622.2508 691.0728 Red. masses -- 4.4281 6.3787 7.2655 Frc consts -- 0.8491 1.4552 2.0444 IR Inten -- 0.1529 3.0273 0.0220 Atom AN X Y Z X Y Z X Y Z 1 6 0.18 0.12 0.02 -0.16 0.01 0.08 0.04 0.00 -0.02 2 6 0.09 0.05 -0.15 0.02 0.35 -0.02 0.00 -0.04 -0.02 3 6 -0.09 0.05 0.15 0.02 -0.35 -0.02 0.00 0.04 -0.02 4 6 -0.18 0.12 -0.02 -0.16 -0.01 0.08 0.04 0.00 -0.02 5 1 0.37 0.00 0.21 0.01 -0.17 0.09 0.07 0.03 0.10 6 1 -0.37 0.00 -0.21 0.01 0.17 0.09 0.07 -0.03 0.10 7 6 0.00 0.07 -0.09 0.10 0.04 0.19 -0.13 0.07 0.12 8 1 -0.11 0.02 -0.10 0.09 -0.20 0.07 0.06 -0.17 0.00 9 6 0.00 0.07 0.09 0.10 -0.04 0.19 -0.13 -0.07 0.12 10 1 0.11 0.02 0.10 0.09 0.20 0.07 0.06 0.17 0.00 11 1 -0.04 0.05 0.00 0.08 -0.33 -0.06 0.06 0.04 -0.03 12 1 0.04 0.05 0.00 0.08 0.33 -0.06 0.06 -0.04 -0.03 13 6 -0.03 -0.17 0.18 0.01 -0.04 -0.20 -0.01 0.00 0.00 14 1 0.01 -0.11 0.28 -0.03 0.09 -0.16 -0.02 -0.01 -0.03 15 1 -0.01 -0.14 0.17 -0.03 0.07 -0.07 -0.03 -0.01 0.02 16 6 0.03 -0.17 -0.18 0.01 0.04 -0.20 -0.01 0.00 0.00 17 1 -0.01 -0.11 -0.28 -0.03 -0.09 -0.16 -0.02 0.01 -0.03 18 1 0.01 -0.14 -0.17 -0.03 -0.07 -0.07 -0.03 0.01 0.02 19 8 -0.01 -0.03 -0.01 0.00 0.00 -0.02 -0.05 0.38 0.02 20 8 0.01 -0.03 0.01 0.00 0.00 -0.02 -0.05 -0.38 0.02 21 6 0.00 -0.06 0.00 0.02 0.00 -0.02 0.23 0.00 -0.20 22 1 0.00 -0.04 0.00 0.04 0.00 -0.02 0.57 0.00 -0.24 23 1 0.00 -0.06 0.00 0.02 0.00 -0.01 0.18 0.00 0.04 13 14 15 A A A Frequencies -- 748.8472 793.6837 826.8573 Red. masses -- 5.6986 1.2884 1.5249 Frc consts -- 1.8828 0.4782 0.6143 IR Inten -- 0.9748 19.0931 58.5953 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 -0.11 0.07 -0.04 0.00 -0.01 0.04 0.00 0.11 2 6 -0.09 0.11 0.00 0.00 0.00 0.00 0.02 0.03 0.02 3 6 0.09 0.11 0.00 0.00 0.00 0.00 0.02 -0.03 0.02 4 6 0.14 -0.11 -0.07 -0.04 0.00 -0.01 0.04 0.00 0.11 5 1 -0.18 -0.02 0.11 0.07 -0.02 0.18 -0.29 -0.02 -0.60 6 1 0.18 -0.02 -0.11 0.07 0.02 0.18 -0.29 0.02 -0.60 7 6 0.04 0.21 -0.20 -0.01 0.00 -0.03 -0.03 0.02 -0.06 8 1 0.05 0.18 -0.21 -0.02 0.04 -0.02 -0.05 0.08 -0.02 9 6 -0.04 0.21 0.20 -0.01 0.00 -0.03 -0.03 -0.02 -0.06 10 1 -0.05 0.18 0.21 -0.02 -0.04 -0.02 -0.05 -0.08 -0.02 11 1 -0.12 0.10 -0.12 -0.04 0.00 0.01 0.00 -0.02 -0.01 12 1 0.12 0.10 0.12 -0.04 0.00 0.01 0.00 0.02 -0.01 13 6 0.04 -0.02 0.01 0.09 0.00 0.02 0.03 -0.01 -0.03 14 1 -0.08 -0.05 -0.20 -0.22 0.28 -0.28 -0.04 0.09 -0.07 15 1 -0.12 -0.05 0.19 -0.26 -0.30 0.28 -0.04 -0.05 0.05 16 6 -0.04 -0.02 -0.01 0.09 0.00 0.02 0.03 0.01 -0.03 17 1 0.08 -0.05 0.20 -0.22 -0.28 -0.28 -0.04 -0.09 -0.07 18 1 0.12 -0.05 -0.19 -0.26 0.30 0.28 -0.04 0.05 0.05 19 8 0.17 -0.13 -0.04 0.00 0.00 0.00 -0.02 0.03 0.01 20 8 -0.17 -0.13 0.04 0.00 0.00 0.00 -0.02 -0.03 0.01 21 6 0.00 -0.08 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 22 1 0.00 0.01 0.00 0.01 0.00 0.00 0.02 0.00 0.00 23 1 0.00 0.29 0.00 0.00 0.00 0.02 -0.02 0.00 0.04 16 17 18 A A A Frequencies -- 895.0208 907.2503 924.2584 Red. masses -- 3.4142 2.5130 2.9652 Frc consts -- 1.6114 1.2187 1.4924 IR Inten -- 22.4165 19.2335 13.4868 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 -0.03 0.03 0.01 0.00 0.04 -0.06 -0.08 0.03 2 6 -0.03 0.06 -0.02 -0.09 -0.11 -0.02 0.03 0.25 0.00 3 6 0.03 0.06 0.02 -0.09 0.11 -0.02 -0.03 0.25 0.00 4 6 0.11 -0.03 -0.03 0.01 0.00 0.04 0.06 -0.08 -0.03 5 1 -0.09 0.09 0.26 -0.20 0.12 -0.17 0.02 -0.20 -0.04 6 1 0.09 0.09 -0.26 -0.20 -0.12 -0.17 -0.02 -0.20 0.04 7 6 0.04 -0.03 0.22 0.01 -0.12 0.14 0.00 -0.09 0.00 8 1 0.10 0.23 0.29 0.13 -0.33 0.01 -0.04 -0.41 -0.13 9 6 -0.04 -0.03 -0.22 0.01 0.12 0.14 0.00 -0.09 0.00 10 1 -0.10 0.23 -0.29 0.13 0.33 0.01 0.04 -0.41 0.13 11 1 0.01 0.07 0.07 -0.32 0.09 -0.18 -0.03 0.21 0.06 12 1 -0.01 0.07 -0.07 -0.32 -0.09 -0.18 0.03 0.21 -0.06 13 6 0.00 -0.03 0.18 0.02 0.01 -0.07 -0.03 -0.05 -0.02 14 1 0.01 0.01 0.20 -0.07 0.15 -0.09 0.04 -0.17 0.03 15 1 -0.02 0.06 0.25 -0.06 -0.17 -0.08 0.03 -0.20 -0.18 16 6 0.00 -0.03 -0.18 0.02 -0.01 -0.07 0.03 -0.05 0.02 17 1 -0.01 0.01 -0.20 -0.07 -0.15 -0.09 -0.04 -0.17 -0.03 18 1 0.02 0.06 -0.25 -0.06 0.17 -0.08 -0.03 -0.20 0.18 19 8 0.02 -0.05 -0.02 0.05 -0.02 -0.03 -0.04 0.04 0.02 20 8 -0.02 -0.05 0.02 0.05 0.02 -0.03 0.04 0.04 -0.02 21 6 0.00 0.10 0.00 0.03 0.00 0.00 0.00 -0.01 0.00 22 1 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.03 0.00 23 1 0.00 0.31 0.00 0.05 0.00 -0.07 0.00 -0.24 0.00 19 20 21 A A A Frequencies -- 955.4869 965.2552 969.1927 Red. masses -- 1.5817 1.8179 2.3842 Frc consts -- 0.8508 0.9980 1.3195 IR Inten -- 0.1875 0.6645 8.4595 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.01 -0.10 -0.04 0.01 0.11 -0.02 0.00 0.01 2 6 0.01 -0.02 0.00 0.03 -0.04 0.02 -0.01 -0.08 0.09 3 6 -0.01 -0.02 0.00 -0.03 -0.04 -0.02 -0.01 0.08 0.09 4 6 0.09 0.01 0.10 0.04 0.01 -0.11 -0.02 0.00 0.01 5 1 0.19 0.06 0.54 -0.34 0.18 -0.22 -0.06 0.10 0.12 6 1 -0.19 0.06 -0.54 0.34 0.18 0.22 -0.06 -0.10 0.11 7 6 -0.02 0.01 -0.02 0.01 0.01 -0.03 0.01 0.07 0.01 8 1 -0.01 -0.01 -0.03 0.11 -0.02 -0.04 0.10 0.29 0.12 9 6 0.02 0.01 0.02 -0.01 0.01 0.03 0.01 -0.07 0.01 10 1 0.01 -0.01 0.03 -0.11 -0.02 0.04 0.11 -0.29 0.12 11 1 0.00 -0.02 -0.02 0.00 -0.03 -0.03 0.08 0.07 0.46 12 1 0.00 -0.02 0.02 0.00 -0.03 0.03 0.08 -0.07 0.46 13 6 -0.08 0.01 -0.03 -0.10 0.00 0.06 0.01 0.14 -0.15 14 1 0.07 0.02 0.23 0.07 0.11 0.40 0.00 0.17 -0.09 15 1 0.11 -0.01 -0.27 0.10 0.03 -0.18 0.01 0.15 -0.09 16 6 0.08 0.01 0.03 0.10 0.00 -0.06 0.01 -0.14 -0.15 17 1 -0.07 0.02 -0.23 -0.07 0.11 -0.40 0.00 -0.17 -0.09 18 1 -0.11 -0.01 0.27 -0.10 0.03 0.18 0.01 -0.15 -0.09 19 8 0.01 0.00 0.00 0.01 0.04 0.00 -0.01 -0.01 0.00 20 8 -0.01 0.00 0.00 -0.01 0.03 0.00 -0.01 0.01 0.00 21 6 0.00 -0.01 0.00 0.00 -0.08 0.00 0.03 0.00 0.01 22 1 0.00 0.04 0.00 0.00 0.06 0.00 -0.09 0.00 0.02 23 1 0.00 -0.01 0.00 0.00 -0.22 0.00 0.05 0.00 -0.10 22 23 24 A A A Frequencies -- 991.9808 994.6706 1035.7079 Red. masses -- 1.5930 1.8493 2.0487 Frc consts -- 0.9236 1.0780 1.2948 IR Inten -- 3.7459 44.7406 5.7728 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.02 0.00 0.05 -0.09 -0.03 0.06 2 6 0.00 0.00 0.02 0.00 0.01 -0.02 0.04 -0.09 -0.04 3 6 0.00 0.00 0.02 0.00 0.01 0.02 0.04 0.09 -0.04 4 6 0.00 0.00 -0.01 -0.02 0.00 -0.05 -0.09 0.03 0.06 5 1 0.01 0.01 0.04 -0.07 -0.01 -0.16 -0.08 -0.08 0.00 6 1 0.01 -0.01 0.03 0.07 -0.01 0.16 -0.07 0.08 0.00 7 6 0.05 -0.05 -0.02 -0.08 0.00 -0.01 -0.05 0.04 0.05 8 1 0.06 0.00 0.00 -0.36 0.09 0.03 -0.12 0.23 0.14 9 6 0.05 0.05 -0.02 0.08 0.00 0.01 -0.05 -0.04 0.06 10 1 0.06 0.00 0.00 0.36 0.09 -0.03 -0.12 -0.23 0.14 11 1 -0.11 0.00 0.07 0.02 0.00 0.08 0.38 0.09 -0.26 12 1 -0.11 0.00 0.07 -0.02 0.00 -0.08 0.39 -0.09 -0.26 13 6 0.00 0.02 -0.02 -0.06 -0.01 -0.05 0.01 -0.04 -0.01 14 1 0.00 0.02 0.00 0.05 -0.03 0.12 0.02 -0.23 -0.17 15 1 0.01 0.05 -0.01 0.08 -0.06 -0.24 0.02 0.03 0.02 16 6 0.00 -0.02 -0.02 0.06 -0.01 0.05 0.01 0.04 -0.01 17 1 0.00 -0.02 0.00 -0.05 -0.03 -0.12 0.02 0.23 -0.17 18 1 0.01 -0.05 -0.01 -0.08 -0.06 0.24 0.02 -0.03 0.02 19 8 0.02 0.01 0.04 -0.02 -0.08 0.00 0.03 -0.07 0.00 20 8 0.02 -0.01 0.04 0.02 -0.08 0.00 0.03 0.07 0.00 21 6 -0.15 0.00 -0.11 0.00 0.16 0.00 0.04 0.00 -0.11 22 1 0.58 0.00 -0.17 0.00 -0.18 0.00 0.28 0.00 -0.12 23 1 -0.31 0.00 0.66 0.00 0.61 0.00 -0.02 0.00 0.10 25 26 27 A A A Frequencies -- 1048.9516 1056.3389 1075.1354 Red. masses -- 2.2640 1.2784 2.3532 Frc consts -- 1.4677 0.8405 1.6027 IR Inten -- 5.2301 0.0085 19.9668 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.01 0.04 -0.02 0.00 -0.01 0.04 -0.01 0.00 2 6 0.08 -0.05 0.01 0.01 -0.01 0.02 -0.06 0.01 -0.03 3 6 0.08 0.05 0.01 -0.01 -0.01 -0.02 0.06 0.01 0.03 4 6 -0.10 0.01 0.04 0.02 0.00 0.01 -0.04 -0.01 0.00 5 1 0.04 -0.18 0.03 -0.03 0.05 0.05 0.12 -0.19 -0.11 6 1 0.04 0.18 0.03 0.03 0.05 -0.05 -0.12 -0.19 0.12 7 6 0.02 -0.09 -0.05 0.06 -0.01 -0.04 -0.09 0.03 0.08 8 1 0.25 -0.16 -0.09 0.13 -0.16 -0.09 0.17 0.01 0.03 9 6 0.02 0.09 -0.05 -0.06 -0.01 0.04 0.09 0.03 -0.08 10 1 0.25 0.16 -0.09 -0.13 -0.16 0.09 -0.17 0.00 -0.02 11 1 0.02 0.05 -0.06 -0.07 0.00 -0.09 0.38 0.02 0.17 12 1 0.01 -0.05 -0.06 0.07 0.00 0.09 -0.38 0.01 -0.17 13 6 0.02 0.02 -0.02 0.01 0.00 0.02 -0.05 -0.01 -0.02 14 1 0.04 -0.32 -0.26 -0.02 0.06 0.01 0.05 -0.16 0.01 15 1 0.03 0.29 0.15 -0.02 0.00 0.05 0.05 0.06 -0.08 16 6 0.02 -0.02 -0.02 -0.01 0.00 -0.02 0.05 -0.01 0.02 17 1 0.04 0.32 -0.26 0.02 0.06 -0.01 -0.05 -0.17 -0.01 18 1 0.03 -0.29 0.15 0.02 0.00 -0.05 -0.05 0.07 0.08 19 8 0.01 0.09 -0.03 -0.06 0.03 0.00 0.07 0.07 -0.07 20 8 0.01 -0.09 -0.03 0.06 0.03 0.00 -0.07 0.07 0.07 21 6 -0.10 0.00 0.14 0.00 -0.01 0.00 0.00 -0.19 0.00 22 1 -0.23 0.00 0.12 0.00 -0.78 0.00 0.00 -0.31 0.00 23 1 -0.04 0.00 -0.01 0.00 0.46 0.00 0.00 0.42 0.00 28 29 30 A A A Frequencies -- 1085.2605 1089.9749 1093.2217 Red. masses -- 1.5621 1.2779 1.5855 Frc consts -- 1.0840 0.8945 1.1164 IR Inten -- 6.3223 1.9502 10.3353 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.01 -0.02 -0.02 0.02 -0.02 0.03 0.01 2 6 0.02 0.02 -0.04 -0.01 -0.03 -0.03 0.05 -0.01 -0.03 3 6 0.02 -0.02 -0.04 -0.01 0.03 -0.03 -0.05 -0.02 0.03 4 6 0.00 -0.01 0.01 -0.02 0.02 0.02 0.02 0.03 -0.01 5 1 0.09 -0.15 -0.09 -0.06 0.03 0.00 -0.13 0.20 0.07 6 1 0.09 0.15 -0.09 -0.06 -0.02 0.00 0.13 0.20 -0.07 7 6 -0.07 0.00 0.01 0.03 0.05 0.00 -0.08 0.00 0.05 8 1 -0.27 -0.43 -0.17 0.04 -0.27 -0.15 -0.11 -0.20 -0.05 9 6 -0.07 0.00 0.01 0.03 -0.05 0.00 0.08 0.00 -0.05 10 1 -0.27 0.43 -0.18 0.04 0.27 -0.14 0.11 -0.20 0.05 11 1 0.01 -0.01 0.30 0.47 0.03 0.05 -0.50 -0.03 0.19 12 1 0.00 0.01 0.30 0.47 -0.03 0.05 0.49 -0.03 -0.19 13 6 0.01 0.11 0.03 -0.01 0.02 0.01 0.06 -0.01 -0.02 14 1 0.01 -0.05 -0.07 -0.02 0.18 0.13 -0.04 0.12 -0.07 15 1 -0.01 0.18 0.12 0.01 -0.25 -0.19 -0.06 -0.19 0.01 16 6 0.01 -0.11 0.03 -0.01 -0.02 0.01 -0.06 -0.01 0.02 17 1 0.01 0.05 -0.07 -0.02 -0.18 0.14 0.04 0.12 0.07 18 1 -0.01 -0.18 0.12 0.01 0.25 -0.19 0.06 -0.20 0.00 19 8 0.02 -0.05 0.00 0.02 0.02 -0.01 0.04 0.02 -0.03 20 8 0.02 0.05 0.00 0.02 -0.02 -0.01 -0.04 0.02 0.03 21 6 0.04 0.00 -0.05 -0.08 0.00 0.05 0.00 -0.07 0.00 22 1 0.11 0.00 -0.05 -0.04 0.00 0.04 0.00 0.02 0.00 23 1 0.03 0.00 -0.02 -0.08 0.00 0.11 0.00 0.16 0.00 31 32 33 A A A Frequencies -- 1116.7971 1130.2455 1136.2733 Red. masses -- 1.5750 1.3625 1.1387 Frc consts -- 1.1574 1.0255 0.8662 IR Inten -- 0.9479 26.0485 0.1266 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 -0.02 0.04 0.00 -0.02 0.00 -0.01 0.00 2 6 0.00 0.01 0.09 -0.03 0.03 0.05 -0.01 0.01 -0.01 3 6 0.00 0.01 -0.09 -0.03 -0.03 0.05 0.01 0.01 0.01 4 6 -0.02 -0.01 0.02 0.04 0.00 -0.02 0.00 -0.01 0.00 5 1 0.12 -0.16 -0.03 -0.26 0.46 0.15 0.04 -0.07 -0.02 6 1 -0.12 -0.16 0.03 -0.26 -0.46 0.15 -0.04 -0.07 0.02 7 6 -0.10 -0.01 0.01 -0.06 0.03 -0.01 0.01 0.00 -0.01 8 1 -0.10 -0.19 -0.07 0.04 -0.18 -0.11 0.04 0.14 0.05 9 6 0.10 -0.01 -0.01 -0.06 -0.03 -0.01 -0.01 0.00 0.01 10 1 0.10 -0.19 0.07 0.04 0.18 -0.11 -0.04 0.14 -0.05 11 1 -0.01 0.01 -0.55 0.13 -0.02 -0.05 0.24 0.01 0.06 12 1 0.01 0.01 0.55 0.13 0.02 -0.05 -0.24 0.01 -0.06 13 6 0.01 0.02 0.07 0.02 -0.05 -0.02 0.07 0.00 0.00 14 1 -0.04 0.21 0.10 0.01 -0.11 -0.09 -0.05 0.41 0.14 15 1 0.00 0.05 0.08 -0.03 0.22 0.22 -0.03 -0.44 -0.15 16 6 -0.01 0.02 -0.07 0.02 0.05 -0.02 -0.07 0.00 0.00 17 1 0.04 0.21 -0.10 0.01 0.11 -0.09 0.05 0.41 -0.14 18 1 0.00 0.05 -0.08 -0.03 -0.22 0.22 0.03 -0.44 0.15 19 8 0.02 -0.01 -0.01 0.03 -0.01 -0.01 0.00 0.00 0.00 20 8 -0.02 -0.01 0.01 0.03 0.01 -0.01 0.00 0.00 0.00 21 6 0.00 -0.01 0.00 -0.03 0.00 0.01 0.00 0.00 0.00 22 1 0.00 0.13 0.00 0.03 0.00 0.00 0.00 -0.03 0.00 23 1 0.00 0.15 0.00 -0.02 0.00 0.03 0.00 -0.03 0.00 34 35 36 A A A Frequencies -- 1145.2743 1161.7023 1194.7944 Red. masses -- 2.7302 2.0742 1.7136 Frc consts -- 2.1099 1.6493 1.4412 IR Inten -- 116.2691 63.5857 4.3953 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.02 0.02 0.02 0.01 -0.01 0.00 0.01 2 6 -0.02 -0.03 -0.06 -0.04 0.01 -0.10 0.00 0.03 -0.07 3 6 -0.02 0.03 -0.06 -0.04 -0.01 -0.10 0.00 -0.03 -0.07 4 6 -0.03 0.00 0.02 0.02 -0.02 0.01 -0.01 0.00 0.01 5 1 -0.27 0.32 0.08 -0.06 0.07 -0.06 -0.16 0.21 0.05 6 1 -0.27 -0.32 0.08 -0.06 -0.07 -0.06 -0.16 -0.21 0.05 7 6 0.19 0.00 -0.02 -0.01 0.11 0.05 0.04 -0.02 0.02 8 1 -0.19 -0.14 -0.06 0.02 0.21 0.09 -0.26 0.23 0.12 9 6 0.19 0.00 -0.02 -0.01 -0.11 0.05 0.04 0.02 0.02 10 1 -0.19 0.14 -0.06 0.02 -0.21 0.09 -0.26 -0.23 0.12 11 1 0.02 0.01 0.14 -0.25 -0.03 0.31 0.04 -0.01 -0.32 12 1 0.02 -0.01 0.14 -0.25 0.03 0.31 0.04 0.01 -0.32 13 6 0.02 0.01 0.03 0.01 0.01 0.05 0.00 0.13 0.05 14 1 -0.01 -0.29 -0.27 0.00 -0.35 -0.27 0.00 0.23 0.14 15 1 0.03 -0.05 -0.03 0.01 -0.16 -0.07 -0.02 0.25 0.16 16 6 0.02 -0.01 0.03 0.01 -0.01 0.05 0.00 -0.13 0.05 17 1 -0.01 0.29 -0.27 0.00 0.35 -0.27 0.00 -0.23 0.14 18 1 0.03 0.05 -0.03 0.01 0.16 -0.07 -0.02 -0.25 0.16 19 8 -0.13 0.00 0.06 0.07 0.03 -0.05 0.02 0.04 -0.03 20 8 -0.13 0.00 0.06 0.07 -0.03 -0.05 0.02 -0.04 -0.03 21 6 0.10 0.00 -0.06 -0.11 0.00 0.07 -0.04 0.00 0.03 22 1 -0.11 0.00 -0.01 0.02 0.00 0.03 -0.02 0.00 0.02 23 1 0.05 0.00 -0.02 -0.08 0.00 0.08 -0.02 0.00 0.02 37 38 39 A A A Frequencies -- 1210.5713 1213.0464 1218.2895 Red. masses -- 2.1981 1.4881 1.6188 Frc consts -- 1.8979 1.2901 1.4156 IR Inten -- 0.1322 1.8935 9.7545 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.02 0.04 0.00 -0.01 0.02 -0.01 0.00 2 6 0.04 0.02 0.14 -0.07 -0.02 0.03 -0.09 -0.01 -0.04 3 6 -0.04 0.02 -0.14 0.07 -0.02 -0.03 -0.09 0.01 -0.04 4 6 0.01 0.02 0.02 -0.04 0.00 0.01 0.02 0.01 0.00 5 1 0.08 -0.09 0.00 0.05 -0.04 -0.03 0.11 -0.18 -0.12 6 1 -0.08 -0.09 0.00 -0.05 -0.04 0.03 0.11 0.18 -0.12 7 6 -0.10 -0.07 -0.10 0.00 0.07 0.02 0.03 0.10 0.00 8 1 0.25 0.37 0.12 0.42 -0.35 -0.17 0.50 -0.06 -0.07 9 6 0.10 -0.07 0.10 0.00 0.07 -0.02 0.03 -0.10 0.00 10 1 -0.25 0.37 -0.12 -0.41 -0.35 0.17 0.50 0.07 -0.07 11 1 -0.13 0.01 0.41 -0.08 -0.02 0.24 0.01 0.01 -0.24 12 1 0.13 0.01 -0.41 0.08 -0.02 -0.24 0.01 -0.01 -0.24 13 6 0.00 0.00 0.08 -0.01 0.00 0.02 0.02 0.05 0.02 14 1 -0.03 -0.12 -0.10 0.00 0.05 0.06 -0.01 0.02 -0.03 15 1 0.01 -0.01 0.02 0.03 -0.07 -0.08 -0.03 0.22 0.19 16 6 0.00 0.00 -0.08 0.01 0.00 -0.02 0.02 -0.05 0.02 17 1 0.03 -0.12 0.10 0.00 0.05 -0.06 -0.01 -0.02 -0.03 18 1 -0.01 -0.01 -0.03 -0.03 -0.07 0.08 -0.03 -0.22 0.19 19 8 0.00 0.01 0.01 -0.03 -0.05 0.04 -0.03 -0.03 0.03 20 8 0.00 0.01 -0.01 0.03 -0.05 -0.04 -0.03 0.03 0.03 21 6 0.00 0.01 0.00 0.00 0.05 0.00 0.02 0.00 -0.02 22 1 0.00 -0.10 0.00 0.00 0.32 0.00 -0.06 0.00 0.00 23 1 0.00 0.03 0.00 0.00 0.20 0.00 -0.02 0.00 0.08 40 41 42 A A A Frequencies -- 1230.7810 1241.2842 1262.7319 Red. masses -- 1.4896 1.7895 1.6024 Frc consts -- 1.3295 1.6245 1.5054 IR Inten -- 0.6250 3.0005 0.0047 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.01 -0.01 0.01 0.01 0.02 0.01 -0.02 2 6 -0.12 0.01 -0.06 0.07 0.06 -0.05 -0.08 -0.01 0.09 3 6 0.12 0.01 0.06 0.07 -0.06 -0.05 0.08 -0.01 -0.09 4 6 -0.02 0.02 -0.01 -0.01 -0.01 0.01 -0.02 0.01 0.02 5 1 0.12 -0.18 -0.09 -0.16 0.24 0.07 0.10 -0.12 -0.04 6 1 -0.12 -0.18 0.09 -0.16 -0.24 0.07 -0.10 -0.12 0.05 7 6 0.00 -0.05 0.00 -0.08 -0.08 -0.01 0.06 0.03 0.02 8 1 0.20 0.23 0.11 0.51 0.08 0.04 -0.45 -0.12 -0.04 9 6 0.00 -0.05 0.00 -0.08 0.08 -0.01 -0.06 0.03 -0.02 10 1 -0.20 0.23 -0.11 0.51 -0.08 0.04 0.45 -0.12 0.04 11 1 -0.47 0.00 -0.22 0.07 -0.04 0.04 -0.12 -0.01 0.26 12 1 0.47 0.00 0.22 0.07 0.04 0.04 0.12 -0.01 -0.26 13 6 -0.02 0.00 -0.03 -0.02 0.08 0.05 -0.02 -0.01 0.05 14 1 0.03 0.04 0.11 0.01 -0.07 -0.03 -0.06 0.09 0.00 15 1 0.02 -0.05 -0.09 0.03 -0.21 -0.20 0.10 0.01 -0.12 16 6 0.02 0.00 0.03 -0.02 -0.08 0.05 0.02 -0.01 -0.05 17 1 -0.03 0.04 -0.11 0.01 0.07 -0.03 0.06 0.09 0.00 18 1 -0.02 -0.05 0.09 0.03 0.21 -0.20 -0.10 0.01 0.12 19 8 0.01 0.01 0.00 -0.02 -0.03 0.02 0.03 0.01 -0.03 20 8 -0.01 0.01 0.00 -0.02 0.03 0.02 -0.03 0.01 0.03 21 6 0.00 0.01 0.00 0.04 0.00 -0.03 0.00 0.02 0.00 22 1 0.00 -0.15 0.00 0.08 0.00 -0.02 0.00 -0.32 0.00 23 1 0.00 -0.12 0.00 0.05 0.00 -0.10 0.00 -0.34 0.00 43 44 45 A A A Frequencies -- 1265.7376 1283.8563 1287.7423 Red. masses -- 1.9364 1.1923 1.1448 Frc consts -- 1.8278 1.1579 1.1185 IR Inten -- 3.3407 10.5218 2.1342 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.01 0.01 0.05 -0.04 -0.02 0.00 0.00 0.00 2 6 0.14 -0.04 0.03 -0.01 0.02 -0.03 0.00 0.01 -0.01 3 6 0.14 0.04 0.03 0.01 0.02 0.03 0.00 -0.01 -0.01 4 6 -0.05 -0.01 0.01 -0.05 -0.04 0.02 0.00 0.00 0.00 5 1 -0.10 0.12 0.10 -0.14 0.23 0.07 0.00 0.01 0.00 6 1 -0.10 -0.12 0.10 0.14 0.23 -0.07 0.00 -0.01 0.00 7 6 -0.01 0.13 -0.01 -0.01 -0.01 0.00 -0.03 -0.02 0.01 8 1 -0.02 -0.21 -0.13 0.08 0.04 0.02 0.00 0.04 0.03 9 6 -0.01 -0.13 -0.01 0.01 -0.01 0.00 -0.02 0.02 0.01 10 1 -0.02 0.21 -0.13 -0.08 0.04 -0.02 0.00 -0.04 0.03 11 1 -0.47 0.01 -0.27 0.02 0.02 -0.11 0.04 0.00 0.07 12 1 -0.47 -0.01 -0.27 -0.02 0.02 0.11 0.04 0.00 0.07 13 6 -0.02 0.02 0.00 0.00 -0.01 0.05 0.00 -0.02 0.02 14 1 0.00 0.09 0.08 -0.25 0.09 -0.35 -0.09 0.09 -0.08 15 1 0.05 -0.09 -0.15 0.29 0.06 -0.34 0.10 0.09 -0.07 16 6 -0.02 -0.02 0.00 0.00 -0.01 -0.05 0.00 0.02 0.02 17 1 0.00 -0.09 0.08 0.25 0.09 0.35 -0.09 -0.09 -0.08 18 1 0.05 0.09 -0.16 -0.29 0.06 0.34 0.10 -0.09 -0.07 19 8 0.00 -0.02 0.00 0.00 0.00 0.00 0.02 0.01 -0.01 20 8 0.00 0.02 0.00 0.00 0.00 0.00 0.02 -0.01 -0.01 21 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.07 0.00 -0.05 22 1 -0.12 0.00 0.01 0.00 -0.03 0.00 -0.67 0.00 0.07 23 1 -0.05 0.00 0.15 0.00 -0.03 0.00 -0.14 0.00 0.64 46 47 48 A A A Frequencies -- 1290.3633 1295.4256 1298.4808 Red. masses -- 1.4991 1.1763 1.5947 Frc consts -- 1.4706 1.1630 1.5842 IR Inten -- 4.2709 14.6406 11.3704 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.06 -0.05 0.01 0.00 -0.01 -0.02 0.01 0.01 2 6 -0.04 0.02 0.03 -0.01 0.01 0.03 0.04 -0.01 -0.03 3 6 0.04 0.02 -0.03 -0.02 -0.01 0.03 -0.04 -0.01 0.03 4 6 -0.09 -0.06 0.05 0.01 0.00 -0.01 0.02 0.01 -0.01 5 1 -0.19 0.34 0.10 0.02 -0.02 0.00 0.00 -0.02 -0.01 6 1 0.19 0.34 -0.10 0.02 0.02 0.00 0.00 -0.02 0.01 7 6 -0.02 0.00 0.00 0.00 0.00 0.00 -0.08 0.04 0.03 8 1 -0.02 0.01 0.00 -0.06 0.00 0.00 0.25 -0.12 -0.06 9 6 0.02 0.00 0.00 0.00 0.00 0.00 0.08 0.04 -0.03 10 1 0.02 0.01 0.00 -0.06 0.00 0.00 -0.25 -0.12 0.06 11 1 0.01 0.01 -0.08 0.03 -0.01 -0.11 0.10 -0.01 -0.01 12 1 -0.01 0.01 0.08 0.03 0.01 -0.11 -0.10 -0.01 0.01 13 6 -0.01 0.06 0.02 0.01 0.06 -0.04 0.01 -0.02 -0.03 14 1 0.21 -0.28 0.13 0.27 -0.33 0.18 -0.01 0.05 0.01 15 1 -0.20 -0.33 0.04 -0.28 -0.31 0.17 -0.01 0.08 0.06 16 6 0.01 0.06 -0.02 0.01 -0.06 -0.04 -0.01 -0.02 0.03 17 1 -0.21 -0.29 -0.13 0.27 0.33 0.18 0.01 0.05 -0.01 18 1 0.20 -0.33 -0.04 -0.28 0.31 0.16 0.01 0.08 -0.06 19 8 0.02 0.00 -0.01 0.01 0.00 0.00 0.04 -0.03 -0.01 20 8 -0.02 0.00 0.01 0.01 0.00 0.00 -0.04 -0.03 0.01 21 6 0.00 0.02 0.00 0.02 0.00 -0.02 0.00 0.14 0.00 22 1 0.00 -0.14 0.00 -0.24 0.00 0.02 0.00 -0.58 0.00 23 1 0.00 -0.14 0.00 -0.05 0.00 0.23 0.00 -0.63 0.00 49 50 51 A A A Frequencies -- 1300.1815 1327.6334 1740.7252 Red. masses -- 1.4974 1.6351 8.4055 Frc consts -- 1.4914 1.6981 15.0062 IR Inten -- 25.0918 14.6138 0.0879 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.02 -0.07 0.05 0.04 -0.04 0.58 0.02 2 6 -0.05 0.03 0.10 0.03 -0.06 -0.03 0.00 -0.04 0.00 3 6 -0.05 -0.03 0.10 -0.03 -0.06 0.03 0.00 0.04 0.00 4 6 0.03 0.00 -0.02 0.07 0.05 -0.04 -0.04 -0.58 0.02 5 1 0.08 -0.06 -0.01 0.13 -0.23 -0.07 0.26 0.15 -0.13 6 1 0.08 0.06 -0.01 -0.13 -0.23 0.07 0.26 -0.15 -0.13 7 6 0.00 0.00 -0.01 0.01 0.02 0.02 0.00 0.01 0.00 8 1 -0.14 -0.02 -0.02 0.00 -0.07 -0.03 0.00 -0.01 0.00 9 6 0.00 0.00 -0.01 -0.01 0.02 -0.02 0.00 -0.01 0.00 10 1 -0.14 0.02 -0.02 0.00 -0.07 0.03 0.00 0.01 0.00 11 1 0.07 -0.02 -0.32 0.02 -0.03 -0.13 0.21 -0.01 -0.11 12 1 0.07 0.02 -0.32 -0.02 -0.03 0.13 0.21 0.01 -0.11 13 6 0.00 0.08 0.02 0.00 0.09 0.08 0.00 -0.01 0.00 14 1 -0.14 -0.12 -0.40 0.02 -0.36 -0.25 0.00 0.01 0.01 15 1 0.18 -0.09 -0.32 0.00 -0.36 -0.23 0.00 0.01 0.01 16 6 0.00 -0.07 0.02 0.00 0.09 -0.08 0.00 0.01 0.00 17 1 -0.14 0.12 -0.40 -0.02 -0.36 0.25 0.00 -0.01 0.01 18 1 0.18 0.09 -0.32 0.00 -0.36 0.23 0.00 -0.01 0.01 19 8 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 6 -0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 22 1 0.03 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 23 1 0.01 0.00 -0.03 0.00 -0.04 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2655.7912 2665.6991 2687.6689 Red. masses -- 1.0904 1.0812 1.0920 Frc consts -- 4.5313 4.5268 4.6477 IR Inten -- 20.0018 0.1376 85.0849 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.02 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.02 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.06 0.00 0.00 -0.06 0.00 0.00 14 1 0.01 0.01 -0.01 -0.42 -0.19 0.24 0.42 0.20 -0.24 15 1 0.00 0.00 0.00 -0.35 0.18 -0.27 0.34 -0.18 0.27 16 6 0.00 0.00 0.00 -0.06 0.00 0.00 -0.06 0.00 0.00 17 1 0.02 -0.01 -0.01 0.42 -0.19 -0.24 0.42 -0.20 -0.24 18 1 0.00 0.00 0.00 0.35 0.18 0.27 0.34 0.18 0.27 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.05 0.00 0.07 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.10 0.00 -0.84 0.00 0.00 0.00 0.00 0.00 -0.01 23 1 -0.51 0.00 -0.11 0.00 0.00 0.00 0.06 0.00 0.02 55 56 57 A A A Frequencies -- 2693.2209 2699.5200 2701.9311 Red. masses -- 1.0671 1.0560 1.0536 Frc consts -- 4.5605 4.5341 4.5319 IR Inten -- 17.4515 54.2781 36.7745 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 0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.02 -0.04 0.00 0.01 -0.04 0.00 -0.01 0.03 8 1 0.01 -0.28 0.64 0.01 -0.22 0.49 -0.01 0.18 -0.40 9 6 0.00 0.02 0.04 0.00 -0.01 -0.04 0.00 0.01 0.03 10 1 -0.01 -0.28 -0.64 0.01 0.22 0.49 -0.01 -0.18 -0.40 11 1 0.00 0.05 0.00 0.00 -0.06 0.00 0.00 0.08 0.00 12 1 0.00 0.05 0.00 0.00 0.06 0.00 0.00 -0.08 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.01 -0.01 15 1 0.01 0.00 0.00 0.01 0.00 0.01 0.03 -0.01 0.02 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 -0.01 18 1 -0.01 0.00 0.00 0.01 0.00 0.01 0.03 0.01 0.02 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.03 0.00 -0.01 0.04 0.00 -0.01 22 1 0.00 0.00 0.00 0.06 0.00 0.35 0.07 0.00 0.40 23 1 0.00 0.00 0.00 -0.51 0.00 -0.14 -0.63 0.00 -0.18 58 59 60 A A A Frequencies -- 2717.1524 2718.5944 2745.6971 Red. masses -- 1.0676 1.0683 1.0518 Frc consts -- 4.6438 4.6518 4.6721 IR Inten -- 95.0645 2.9515 28.1353 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 0.00 0.00 0.00 2 6 0.00 -0.05 0.00 0.00 0.05 0.00 0.00 0.00 -0.01 3 6 0.00 -0.05 0.00 0.00 -0.05 0.00 0.00 0.00 0.01 4 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 5 1 -0.03 -0.02 0.01 0.05 0.04 -0.02 0.00 0.00 0.00 6 1 0.03 -0.02 -0.01 0.05 -0.04 -0.02 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 8 1 0.00 0.02 -0.05 0.00 -0.04 0.09 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 10 1 0.00 0.02 0.05 0.00 0.04 0.09 0.00 0.00 0.00 11 1 -0.02 0.71 0.01 -0.02 0.69 0.01 0.00 0.05 0.00 12 1 0.02 0.70 -0.01 -0.02 -0.70 0.01 0.00 0.05 0.00 13 6 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.03 0.03 14 1 -0.03 -0.01 0.01 -0.04 -0.02 0.02 0.40 0.16 -0.20 15 1 0.03 -0.01 0.02 0.04 -0.02 0.03 -0.40 0.17 -0.27 16 6 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 -0.03 -0.03 17 1 0.03 -0.01 -0.01 -0.04 0.02 0.02 -0.41 0.17 0.20 18 1 -0.03 -0.01 -0.02 0.04 0.02 0.03 0.40 0.18 0.28 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.03 0.00 0.01 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 2746.0866 2764.9018 2777.5570 Red. masses -- 1.0451 1.0716 1.0845 Frc consts -- 4.6432 4.8268 4.9295 IR Inten -- 41.9126 96.0608 89.2523 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.04 -0.04 0.02 -0.04 -0.04 0.02 2 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 3 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 4 6 0.00 0.00 0.00 0.04 -0.04 -0.02 -0.04 0.04 0.02 5 1 -0.03 -0.02 0.01 0.50 0.42 -0.25 0.50 0.42 -0.25 6 1 -0.03 0.02 0.01 -0.51 0.42 0.25 0.50 -0.42 -0.25 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 11 1 0.00 -0.07 0.00 0.00 0.04 0.00 0.00 -0.07 0.00 12 1 0.00 0.07 0.00 0.00 0.04 0.00 0.00 0.07 0.00 13 6 0.00 0.02 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.40 -0.16 0.20 0.00 0.00 0.00 -0.02 -0.01 0.01 15 1 0.41 -0.18 0.28 0.00 0.00 0.00 0.02 -0.01 0.01 16 6 0.00 -0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.39 0.16 0.19 0.00 0.00 0.00 -0.02 0.01 0.01 18 1 0.40 0.18 0.27 0.00 0.00 0.00 0.02 0.01 0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 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 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 904.698501523.165751667.71098 X 0.99996 0.00000 -0.00872 Y 0.00000 1.00000 -0.00002 Z 0.00872 0.00002 0.99996 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09574 0.05686 0.05194 Rotational constants (GHZ): 1.99485 1.18486 1.08217 Zero-point vibrational energy 484663.2 (Joules/Mol) 115.83728 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 149.59 224.59 325.78 331.94 478.69 (Kelvin) 502.74 534.85 657.77 768.96 820.79 895.28 994.30 1077.42 1141.93 1189.66 1287.73 1305.33 1329.80 1374.73 1388.79 1394.45 1427.24 1431.11 1490.15 1509.21 1519.83 1546.88 1561.45 1568.23 1572.90 1606.82 1626.17 1634.84 1647.79 1671.43 1719.04 1741.74 1745.30 1752.84 1770.82 1785.93 1816.79 1821.11 1847.18 1852.77 1856.54 1863.83 1868.22 1870.67 1910.17 2504.51 3821.09 3835.34 3866.95 3874.94 3884.00 3887.47 3909.37 3911.45 3950.44 3951.00 3978.07 3996.28 Zero-point correction= 0.184598 (Hartree/Particle) Thermal correction to Energy= 0.192916 Thermal correction to Enthalpy= 0.193861 Thermal correction to Gibbs Free Energy= 0.151646 Sum of electronic and zero-point Energies= 0.070927 Sum of electronic and thermal Energies= 0.079245 Sum of electronic and thermal Enthalpies= 0.080189 Sum of electronic and thermal Free Energies= 0.037975 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 121.057 35.040 88.847 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.220 Vibrational 119.279 29.078 18.659 Vibration 1 0.605 1.946 3.378 Vibration 2 0.620 1.896 2.597 Vibration 3 0.650 1.801 1.907 Vibration 4 0.652 1.794 1.873 Vibration 5 0.715 1.610 1.247 Vibration 6 0.727 1.576 1.169 Vibration 7 0.743 1.530 1.073 Vibration 8 0.815 1.345 0.774 Vibration 9 0.889 1.174 0.577 Vibration 10 0.927 1.095 0.503 Q Log10(Q) Ln(Q) Total Bot 0.176864D-69 -69.752360 -160.610743 Total V=0 0.143501D+16 15.156856 34.899951 Vib (Bot) 0.442108D-83 -83.354471 -191.930763 Vib (Bot) 1 0.197235D+01 0.294984 0.679225 Vib (Bot) 2 0.129666D+01 0.112826 0.259792 Vib (Bot) 3 0.871208D+00 -0.059878 -0.137875 Vib (Bot) 4 0.853437D+00 -0.068829 -0.158484 Vib (Bot) 5 0.560658D+00 -0.251302 -0.578644 Vib (Bot) 6 0.528206D+00 -0.277196 -0.638268 Vib (Bot) 7 0.489170D+00 -0.310540 -0.715045 Vib (Bot) 8 0.372911D+00 -0.428395 -0.986416 Vib (Bot) 9 0.297992D+00 -0.525795 -1.210688 Vib (Bot) 10 0.269657D+00 -0.569189 -1.310605 Vib (V=0) 0.358711D+02 1.554744 3.579931 Vib (V=0) 1 0.253474D+01 0.403933 0.930090 Vib (V=0) 2 0.188972D+01 0.276398 0.636430 Vib (V=0) 3 0.150449D+01 0.177390 0.408455 Vib (V=0) 4 0.148912D+01 0.172929 0.398184 Vib (V=0) 5 0.125122D+01 0.097335 0.224122 Vib (V=0) 6 0.122733D+01 0.088960 0.204837 Vib (V=0) 7 0.119949D+01 0.078997 0.181897 Vib (V=0) 8 0.112375D+01 0.050669 0.116670 Vib (V=0) 9 0.108206D+01 0.034253 0.078871 Vib (V=0) 10 0.106808D+01 0.028604 0.065863 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.542666D+06 5.734532 13.204249 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000012983 -0.000012969 0.000008968 2 6 -0.000004911 -0.000008357 -0.000011750 3 6 -0.000024252 0.000000947 0.000016860 4 6 -0.000002935 0.000020547 -0.000009409 5 1 -0.000007664 -0.000002457 0.000007607 6 1 -0.000005399 -0.000003308 -0.000003838 7 6 -0.000011054 0.000012935 0.000012841 8 1 0.000006719 -0.000008125 -0.000004122 9 6 0.000061286 0.000024709 -0.000017296 10 1 -0.000008174 0.000002177 0.000006133 11 1 0.000005488 -0.000001398 -0.000006917 12 1 0.000002503 0.000002300 -0.000000981 13 6 0.000004173 -0.000011410 0.000010040 14 1 0.000000568 0.000000076 -0.000003221 15 1 0.000002939 -0.000000427 -0.000001201 16 6 0.000003821 0.000008932 0.000001555 17 1 -0.000001950 -0.000001221 0.000000765 18 1 -0.000002351 0.000000054 -0.000003028 19 8 0.000007951 0.000009683 -0.000011007 20 8 -0.000059486 0.000002303 0.000006602 21 6 0.000043290 -0.000047009 0.000003914 22 1 -0.000012876 0.000013893 -0.000000828 23 1 -0.000010672 -0.000001874 -0.000001686 ------------------------------------------------------------------- Cartesian Forces: Max 0.000061286 RMS 0.000015464 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000040017 RMS 0.000005668 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00304 0.00343 0.00345 0.01023 0.01400 Eigenvalues --- 0.01801 0.02106 0.02271 0.02288 0.03035 Eigenvalues --- 0.03079 0.03178 0.03335 0.03682 0.03890 Eigenvalues --- 0.04049 0.04118 0.04838 0.05031 0.05661 Eigenvalues --- 0.05791 0.06187 0.06267 0.06546 0.06943 Eigenvalues --- 0.07119 0.07349 0.07768 0.07933 0.08605 Eigenvalues --- 0.09081 0.09305 0.09598 0.09655 0.10125 Eigenvalues --- 0.14223 0.16039 0.18333 0.22464 0.23194 Eigenvalues --- 0.23602 0.24378 0.25006 0.25118 0.25239 Eigenvalues --- 0.25360 0.25400 0.25568 0.25906 0.26704 Eigenvalues --- 0.27436 0.28126 0.29567 0.29835 0.30203 Eigenvalues --- 0.30687 0.31714 0.33276 0.33298 0.34922 Eigenvalues --- 0.41819 0.46288 0.64362 Angle between quadratic step and forces= 55.31 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00009384 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 2.86815 0.00000 0.00000 -0.00001 -0.00001 2.86813 R2 2.53606 0.00001 0.00000 0.00003 0.00003 2.53609 R3 2.03743 0.00001 0.00000 0.00002 0.00002 2.03745 R4 2.93620 0.00000 0.00000 -0.00001 -0.00001 2.93619 R5 2.09219 0.00000 0.00000 -0.00001 -0.00001 2.09218 R6 2.93039 0.00000 0.00000 0.00002 0.00002 2.93041 R7 2.86818 0.00000 0.00000 -0.00004 -0.00004 2.86813 R8 2.93609 0.00001 0.00000 0.00010 0.00010 2.93619 R9 2.09221 0.00000 0.00000 -0.00002 -0.00002 2.09218 R10 2.93038 0.00001 0.00000 0.00004 0.00004 2.93041 R11 2.03743 0.00000 0.00000 0.00001 0.00001 2.03745 R12 2.09152 0.00001 0.00000 0.00003 0.00003 2.09154 R13 2.94330 0.00001 0.00000 -0.00002 -0.00002 2.94328 R14 2.72835 0.00001 0.00000 0.00006 0.00006 2.72841 R15 2.09153 0.00000 0.00000 0.00002 0.00002 2.09154 R16 2.72860 -0.00004 0.00000 -0.00019 -0.00019 2.72841 R17 2.08774 0.00000 0.00000 0.00001 0.00001 2.08775 R18 2.08552 0.00000 0.00000 -0.00002 -0.00002 2.08550 R19 2.91806 -0.00001 0.00000 -0.00003 -0.00003 2.91803 R20 2.08776 0.00000 0.00000 -0.00001 -0.00001 2.08775 R21 2.08550 0.00000 0.00000 0.00000 0.00000 2.08550 R22 2.71863 -0.00001 0.00000 -0.00009 -0.00009 2.71853 R23 2.71834 0.00003 0.00000 0.00019 0.00019 2.71853 R24 2.07701 -0.00001 0.00000 -0.00003 -0.00003 2.07698 R25 2.07762 -0.00001 0.00000 -0.00003 -0.00003 2.07759 A1 1.99981 0.00000 0.00000 0.00001 0.00001 1.99982 A2 2.07997 0.00001 0.00000 0.00006 0.00006 2.08004 A3 2.20329 -0.00001 0.00000 -0.00007 -0.00007 2.20322 A4 1.84535 0.00000 0.00000 0.00006 0.00006 1.84541 A5 1.97468 0.00000 0.00000 0.00004 0.00004 1.97472 A6 1.87396 0.00000 0.00000 -0.00007 -0.00007 1.87389 A7 1.92793 0.00000 0.00000 -0.00002 -0.00002 1.92791 A8 1.90743 0.00000 0.00000 -0.00002 -0.00002 1.90742 A9 1.93127 0.00000 0.00000 0.00000 0.00000 1.93128 A10 1.84542 0.00000 0.00000 -0.00001 -0.00001 1.84541 A11 1.97465 0.00000 0.00000 0.00007 0.00007 1.97472 A12 1.87384 0.00000 0.00000 0.00005 0.00005 1.87389 A13 1.92800 0.00000 0.00000 -0.00009 -0.00009 1.92791 A14 1.90747 0.00000 0.00000 -0.00005 -0.00005 1.90742 A15 1.93125 0.00000 0.00000 0.00003 0.00003 1.93128 A16 1.99982 0.00000 0.00000 0.00000 0.00000 1.99982 A17 2.20328 0.00000 0.00000 -0.00006 -0.00006 2.20322 A18 2.07997 0.00001 0.00000 0.00006 0.00006 2.08004 A19 1.95102 0.00000 0.00000 -0.00004 -0.00004 1.95099 A20 1.91447 0.00000 0.00000 0.00006 0.00006 1.91452 A21 1.95085 0.00000 0.00000 0.00001 0.00001 1.95086 A22 1.99164 0.00000 0.00000 0.00010 0.00010 1.99173 A23 1.81463 0.00000 0.00000 -0.00011 -0.00011 1.81452 A24 1.83642 0.00000 0.00000 -0.00003 -0.00003 1.83639 A25 1.91457 0.00000 0.00000 -0.00005 -0.00005 1.91452 A26 1.95116 -0.00001 0.00000 -0.00017 -0.00017 1.95099 A27 1.95082 0.00000 0.00000 0.00003 0.00003 1.95086 A28 1.99170 0.00000 0.00000 0.00003 0.00003 1.99173 A29 1.83632 0.00000 0.00000 0.00008 0.00008 1.83639 A30 1.81442 0.00000 0.00000 0.00010 0.00010 1.81452 A31 1.90700 0.00000 0.00000 -0.00006 -0.00006 1.90694 A32 1.91157 0.00000 0.00000 0.00003 0.00003 1.91160 A33 1.91979 0.00000 0.00000 0.00002 0.00002 1.91981 A34 1.85900 0.00000 0.00000 0.00001 0.00001 1.85901 A35 1.93619 0.00000 0.00000 -0.00001 -0.00001 1.93618 A36 1.92924 0.00000 0.00000 0.00001 0.00001 1.92925 A37 1.91982 0.00000 0.00000 -0.00001 -0.00001 1.91981 A38 1.90692 0.00000 0.00000 0.00002 0.00002 1.90694 A39 1.91165 0.00000 0.00000 -0.00005 -0.00005 1.91160 A40 1.93615 0.00000 0.00000 0.00003 0.00003 1.93618 A41 1.92925 0.00000 0.00000 0.00000 0.00000 1.92925 A42 1.85900 0.00000 0.00000 0.00001 0.00001 1.85901 A43 1.91065 -0.00001 0.00000 0.00001 0.00001 1.91066 A44 1.91068 0.00000 0.00000 -0.00003 -0.00003 1.91066 A45 1.87060 0.00000 0.00000 -0.00001 -0.00001 1.87058 A46 1.91176 0.00001 0.00000 0.00019 0.00019 1.91196 A47 1.87354 0.00000 0.00000 -0.00001 -0.00001 1.87353 A48 1.91219 -0.00002 0.00000 -0.00024 -0.00024 1.91196 A49 1.87362 0.00000 0.00000 -0.00009 -0.00009 1.87353 A50 2.01643 0.00001 0.00000 0.00015 0.00015 2.01658 D1 -1.03131 0.00001 0.00000 0.00022 0.00022 -1.03109 D2 3.13966 0.00000 0.00000 0.00018 0.00018 3.13984 D3 1.00365 0.00000 0.00000 0.00020 0.00020 1.00385 D4 2.12540 0.00000 0.00000 0.00027 0.00027 2.12567 D5 0.01319 0.00000 0.00000 0.00023 0.00023 0.01341 D6 -2.12283 0.00000 0.00000 0.00025 0.00025 -2.12258 D7 0.00026 -0.00001 0.00000 -0.00026 -0.00026 0.00000 D8 -3.12495 0.00000 0.00000 -0.00022 -0.00022 -3.12518 D9 3.12548 0.00000 0.00000 -0.00031 -0.00031 3.12518 D10 0.00027 0.00000 0.00000 -0.00027 -0.00027 0.00000 D11 -1.25063 0.00000 0.00000 -0.00019 -0.00019 -1.25082 D12 0.97662 0.00000 0.00000 -0.00005 -0.00005 0.97657 D13 3.00657 0.00000 0.00000 -0.00004 -0.00004 3.00653 D14 0.89166 0.00000 0.00000 -0.00011 -0.00011 0.89154 D15 3.11890 0.00000 0.00000 0.00003 0.00003 3.11893 D16 -1.13433 0.00000 0.00000 0.00004 0.00004 -1.13429 D17 3.02040 0.00000 0.00000 -0.00014 -0.00014 3.02026 D18 -1.03554 0.00000 0.00000 0.00001 0.00001 -1.03553 D19 0.99442 0.00000 0.00000 0.00001 0.00001 0.99443 D20 -0.95493 0.00000 0.00000 -0.00007 -0.00007 -0.95500 D21 -3.08419 0.00000 0.00000 -0.00011 -0.00011 -3.08430 D22 1.16883 0.00000 0.00000 -0.00010 -0.00010 1.16872 D23 1.03879 0.00000 0.00000 -0.00003 -0.00003 1.03876 D24 -1.09047 0.00000 0.00000 -0.00008 -0.00008 -1.09055 D25 -3.12064 0.00000 0.00000 -0.00007 -0.00007 -3.12071 D26 -3.11766 0.00000 0.00000 -0.00007 -0.00007 -3.11773 D27 1.03627 0.00000 0.00000 -0.00012 -0.00012 1.03615 D28 -0.99390 0.00000 0.00000 -0.00011 -0.00011 -0.99401 D29 1.03092 0.00000 0.00000 0.00017 0.00017 1.03109 D30 -2.12580 0.00000 0.00000 0.00013 0.00013 -2.12567 D31 -3.13993 0.00000 0.00000 0.00009 0.00009 -3.13984 D32 -0.01347 0.00000 0.00000 0.00006 0.00006 -0.01341 D33 -1.00406 0.00001 0.00000 0.00021 0.00021 -1.00385 D34 2.12241 0.00000 0.00000 0.00017 0.00017 2.12258 D35 -0.97657 0.00000 0.00000 0.00000 0.00000 -0.97657 D36 1.25094 0.00000 0.00000 -0.00012 -0.00012 1.25082 D37 -3.00645 0.00000 0.00000 -0.00008 -0.00008 -3.00653 D38 -3.11890 0.00000 0.00000 -0.00003 -0.00003 -3.11893 D39 -0.89139 0.00000 0.00000 -0.00015 -0.00015 -0.89154 D40 1.13440 0.00000 0.00000 -0.00011 -0.00011 1.13429 D41 1.03550 0.00000 0.00000 0.00003 0.00003 1.03553 D42 -3.02017 0.00000 0.00000 -0.00009 -0.00009 -3.02026 D43 -0.99438 0.00000 0.00000 -0.00005 -0.00005 -0.99443 D44 3.08441 0.00000 0.00000 -0.00011 -0.00011 3.08430 D45 -1.16861 0.00000 0.00000 -0.00012 -0.00012 -1.16872 D46 0.95506 0.00000 0.00000 -0.00007 -0.00007 0.95500 D47 1.09065 0.00000 0.00000 -0.00011 -0.00011 1.09055 D48 3.12082 0.00000 0.00000 -0.00011 -0.00011 3.12071 D49 -1.03870 0.00000 0.00000 -0.00006 -0.00006 -1.03876 D50 -1.03618 0.00000 0.00000 0.00003 0.00003 -1.03615 D51 0.99399 0.00000 0.00000 0.00002 0.00002 0.99401 D52 3.11766 0.00000 0.00000 0.00007 0.00007 3.11773 D53 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D54 -2.20467 0.00000 0.00000 0.00021 0.00021 -2.20446 D55 2.10097 0.00000 0.00000 0.00003 0.00003 2.10100 D56 2.20441 0.00000 0.00000 0.00005 0.00005 2.20446 D57 -0.00029 0.00000 0.00000 0.00029 0.00029 0.00000 D58 -1.97783 0.00000 0.00000 0.00011 0.00011 -1.97773 D59 -2.10095 0.00000 0.00000 -0.00005 -0.00005 -2.10100 D60 1.97754 0.00000 0.00000 0.00019 0.00019 1.97773 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 -1.88050 0.00000 0.00000 -0.00007 -0.00007 -1.88057 D63 2.29529 0.00000 0.00000 0.00003 0.00003 2.29532 D64 0.19631 0.00000 0.00000 -0.00001 -0.00001 0.19630 D65 1.88054 0.00000 0.00000 0.00003 0.00003 1.88057 D66 -0.19633 0.00000 0.00000 0.00003 0.00003 -0.19630 D67 -2.29524 0.00000 0.00000 -0.00009 -0.00009 -2.29532 D68 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D69 2.11176 0.00000 0.00000 0.00008 0.00008 2.11184 D70 -2.11328 0.00000 0.00000 0.00011 0.00011 -2.11317 D71 -2.11197 0.00000 0.00000 0.00012 0.00012 -2.11184 D72 -0.00016 0.00000 0.00000 0.00016 0.00016 0.00000 D73 2.05799 0.00000 0.00000 0.00019 0.00019 2.05817 D74 2.11306 0.00000 0.00000 0.00011 0.00011 2.11317 D75 -2.05832 0.00000 0.00000 0.00014 0.00014 -2.05817 D76 -0.00017 0.00000 0.00000 0.00017 0.00017 0.00000 D77 -0.32267 0.00000 0.00000 0.00004 0.00004 -0.32263 D78 1.75052 -0.00001 0.00000 -0.00014 -0.00014 1.75037 D79 -2.33084 0.00001 0.00000 0.00016 0.00016 -2.33068 D80 0.32267 0.00000 0.00000 -0.00004 -0.00004 0.32263 D81 -1.75024 -0.00001 0.00000 -0.00013 -0.00013 -1.75037 D82 2.33079 0.00000 0.00000 -0.00010 -0.00010 2.33068 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000585 0.001800 YES RMS Displacement 0.000094 0.001200 YES Predicted change in Energy=-2.711651D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5178 -DE/DX = 0.0 ! ! R2 R(1,4) 1.342 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0782 -DE/DX = 0.0 ! ! R4 R(2,7) 1.5538 -DE/DX = 0.0 ! ! R5 R(2,12) 1.1071 -DE/DX = 0.0 ! ! R6 R(2,16) 1.5507 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5178 -DE/DX = 0.0 ! ! R8 R(3,9) 1.5537 -DE/DX = 0.0 ! ! R9 R(3,11) 1.1071 -DE/DX = 0.0 ! ! R10 R(3,13) 1.5507 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0782 -DE/DX = 0.0 ! ! R12 R(7,8) 1.1068 -DE/DX = 0.0 ! ! R13 R(7,9) 1.5575 -DE/DX = 0.0 ! ! R14 R(7,19) 1.4438 -DE/DX = 0.0 ! ! R15 R(9,10) 1.1068 -DE/DX = 0.0 ! ! R16 R(9,20) 1.4439 -DE/DX = 0.0 ! ! R17 R(13,14) 1.1048 -DE/DX = 0.0 ! ! R18 R(13,15) 1.1036 -DE/DX = 0.0 ! ! R19 R(13,16) 1.5442 -DE/DX = 0.0 ! ! R20 R(16,17) 1.1048 -DE/DX = 0.0 ! ! R21 R(16,18) 1.1036 -DE/DX = 0.0 ! ! R22 R(19,21) 1.4386 -DE/DX = 0.0 ! ! R23 R(20,21) 1.4385 -DE/DX = 0.0 ! ! R24 R(21,22) 1.0991 -DE/DX = 0.0 ! ! R25 R(21,23) 1.0994 -DE/DX = 0.0 ! ! A1 A(2,1,4) 114.5806 -DE/DX = 0.0 ! ! A2 A(2,1,5) 119.1737 -DE/DX = 0.0 ! ! A3 A(4,1,5) 126.2393 -DE/DX = 0.0 ! ! A4 A(1,2,7) 105.7307 -DE/DX = 0.0 ! ! A5 A(1,2,12) 113.1409 -DE/DX = 0.0 ! ! A6 A(1,2,16) 107.3698 -DE/DX = 0.0 ! ! A7 A(7,2,12) 110.4625 -DE/DX = 0.0 ! ! A8 A(7,2,16) 109.2879 -DE/DX = 0.0 ! ! A9 A(12,2,16) 110.6538 -DE/DX = 0.0 ! ! A10 A(4,3,9) 105.7348 -DE/DX = 0.0 ! ! A11 A(4,3,11) 113.1393 -DE/DX = 0.0 ! ! A12 A(4,3,13) 107.3629 -DE/DX = 0.0 ! ! A13 A(9,3,11) 110.4664 -DE/DX = 0.0 ! ! A14 A(9,3,13) 109.29 -DE/DX = 0.0 ! ! A15 A(11,3,13) 110.6524 -DE/DX = 0.0 ! ! A16 A(1,4,3) 114.5811 -DE/DX = 0.0 ! ! A17 A(1,4,6) 126.2388 -DE/DX = 0.0 ! ! A18 A(3,4,6) 119.1736 -DE/DX = 0.0 ! ! A19 A(2,7,8) 111.7855 -DE/DX = 0.0 ! ! A20 A(2,7,9) 109.6908 -DE/DX = 0.0 ! ! A21 A(2,7,19) 111.7752 -DE/DX = 0.0 ! ! A22 A(8,7,9) 114.1124 -DE/DX = 0.0 ! ! A23 A(8,7,19) 103.9707 -DE/DX = 0.0 ! ! A24 A(9,7,19) 105.2191 -DE/DX = 0.0 ! ! A25 A(3,9,7) 109.6971 -DE/DX = 0.0 ! ! A26 A(3,9,10) 111.793 -DE/DX = 0.0 ! ! A27 A(3,9,20) 111.7739 -DE/DX = 0.0 ! ! A28 A(7,9,10) 114.1162 -DE/DX = 0.0 ! ! A29 A(7,9,20) 105.2131 -DE/DX = 0.0 ! ! A30 A(10,9,20) 103.9586 -DE/DX = 0.0 ! ! A31 A(3,13,14) 109.263 -DE/DX = 0.0 ! ! A32 A(3,13,15) 109.5251 -DE/DX = 0.0 ! ! A33 A(3,13,16) 109.9958 -DE/DX = 0.0 ! ! A34 A(14,13,15) 106.5129 -DE/DX = 0.0 ! ! A35 A(14,13,16) 110.9357 -DE/DX = 0.0 ! ! A36 A(15,13,16) 110.5371 -DE/DX = 0.0 ! ! A37 A(2,16,13) 109.9974 -DE/DX = 0.0 ! ! A38 A(2,16,17) 109.2585 -DE/DX = 0.0 ! ! A39 A(2,16,18) 109.5293 -DE/DX = 0.0 ! ! A40 A(13,16,17) 110.9331 -DE/DX = 0.0 ! ! A41 A(13,16,18) 110.5381 -DE/DX = 0.0 ! ! A42 A(17,16,18) 106.513 -DE/DX = 0.0 ! ! A43 A(7,19,21) 109.4721 -DE/DX = 0.0 ! ! A44 A(9,20,21) 109.4741 -DE/DX = 0.0 ! ! A45 A(19,21,20) 107.1773 -DE/DX = 0.0 ! ! A46 A(19,21,22) 109.5359 -DE/DX = 0.0 ! ! A47 A(19,21,23) 107.3461 -DE/DX = 0.0 ! ! A48 A(20,21,22) 109.5605 -DE/DX = 0.0 ! ! A49 A(20,21,23) 107.3503 -DE/DX = 0.0 ! ! A50 A(22,21,23) 115.5331 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -59.0897 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) 179.8891 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) 57.5046 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 121.7767 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) 0.7555 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) -121.629 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0149 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) -179.0466 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) 179.077 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) 0.0155 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) -71.6557 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) 55.956 -DE/DX = 0.0 ! ! D13 D(1,2,7,19) 172.264 -DE/DX = 0.0 ! ! D14 D(12,2,7,8) 51.0882 -DE/DX = 0.0 ! ! D15 D(12,2,7,9) 178.6998 -DE/DX = 0.0 ! ! D16 D(12,2,7,19) -64.9921 -DE/DX = 0.0 ! ! D17 D(16,2,7,8) 173.0563 -DE/DX = 0.0 ! ! D18 D(16,2,7,9) -59.3321 -DE/DX = 0.0 ! ! D19 D(16,2,7,19) 56.976 -DE/DX = 0.0 ! ! D20 D(1,2,16,13) -54.7134 -DE/DX = 0.0 ! ! D21 D(1,2,16,17) -176.7111 -DE/DX = 0.0 ! ! D22 D(1,2,16,18) 66.9688 -DE/DX = 0.0 ! ! D23 D(7,2,16,13) 59.5185 -DE/DX = 0.0 ! ! D24 D(7,2,16,17) -62.4792 -DE/DX = 0.0 ! ! D25 D(7,2,16,18) -178.7993 -DE/DX = 0.0 ! ! D26 D(12,2,16,13) -178.6286 -DE/DX = 0.0 ! ! D27 D(12,2,16,17) 59.3737 -DE/DX = 0.0 ! ! D28 D(12,2,16,18) -56.9464 -DE/DX = 0.0 ! ! D29 D(9,3,4,1) 59.0673 -DE/DX = 0.0 ! ! D30 D(9,3,4,6) -121.7996 -DE/DX = 0.0 ! ! D31 D(11,3,4,1) -179.9049 -DE/DX = 0.0 ! ! D32 D(11,3,4,6) -0.7718 -DE/DX = 0.0 ! ! D33 D(13,3,4,1) -57.5281 -DE/DX = 0.0 ! ! D34 D(13,3,4,6) 121.6049 -DE/DX = 0.0 ! ! D35 D(4,3,9,7) -55.9534 -DE/DX = 0.0 ! ! D36 D(4,3,9,10) 71.6738 -DE/DX = 0.0 ! ! D37 D(4,3,9,20) -172.2572 -DE/DX = 0.0 ! ! D38 D(11,3,9,7) -178.7001 -DE/DX = 0.0 ! ! D39 D(11,3,9,10) -51.0729 -DE/DX = 0.0 ! ! D40 D(11,3,9,20) 64.9962 -DE/DX = 0.0 ! ! D41 D(13,3,9,7) 59.3297 -DE/DX = 0.0 ! ! D42 D(13,3,9,10) -173.0431 -DE/DX = 0.0 ! ! D43 D(13,3,9,20) -56.974 -DE/DX = 0.0 ! ! D44 D(4,3,13,14) 176.7238 -DE/DX = 0.0 ! ! D45 D(4,3,13,15) -66.9562 -DE/DX = 0.0 ! ! D46 D(4,3,13,16) 54.7211 -DE/DX = 0.0 ! ! D47 D(9,3,13,14) 62.4897 -DE/DX = 0.0 ! ! D48 D(9,3,13,15) 178.8097 -DE/DX = 0.0 ! ! D49 D(9,3,13,16) -59.513 -DE/DX = 0.0 ! ! D50 D(11,3,13,14) -59.3685 -DE/DX = 0.0 ! ! D51 D(11,3,13,15) 56.9515 -DE/DX = 0.0 ! ! D52 D(11,3,13,16) 178.6288 -DE/DX = 0.0 ! ! D53 D(2,7,9,3) 0.0015 -DE/DX = 0.0 ! ! D54 D(2,7,9,10) -126.3185 -DE/DX = 0.0 ! ! D55 D(2,7,9,20) 120.3767 -DE/DX = 0.0 ! ! D56 D(8,7,9,3) 126.3035 -DE/DX = 0.0 ! ! D57 D(8,7,9,10) -0.0166 -DE/DX = 0.0 ! ! D58 D(8,7,9,20) -113.3214 -DE/DX = 0.0 ! ! D59 D(19,7,9,3) -120.3754 -DE/DX = 0.0 ! ! D60 D(19,7,9,10) 113.3046 -DE/DX = 0.0 ! ! D61 D(19,7,9,20) -0.0003 -DE/DX = 0.0 ! ! D62 D(2,7,19,21) -107.7449 -DE/DX = 0.0 ! ! D63 D(8,7,19,21) 131.5105 -DE/DX = 0.0 ! ! D64 D(9,7,19,21) 11.2478 -DE/DX = 0.0 ! ! D65 D(3,9,20,21) 107.7471 -DE/DX = 0.0 ! ! D66 D(7,9,20,21) -11.2488 -DE/DX = 0.0 ! ! D67 D(10,9,20,21) -131.5074 -DE/DX = 0.0 ! ! D68 D(3,13,16,2) -0.0028 -DE/DX = 0.0 ! ! D69 D(3,13,16,17) 120.995 -DE/DX = 0.0 ! ! D70 D(3,13,16,18) -121.082 -DE/DX = 0.0 ! ! D71 D(14,13,16,2) -121.0068 -DE/DX = 0.0 ! ! D72 D(14,13,16,17) -0.009 -DE/DX = 0.0 ! ! D73 D(14,13,16,18) 117.914 -DE/DX = 0.0 ! ! D74 D(15,13,16,2) 121.0694 -DE/DX = 0.0 ! ! D75 D(15,13,16,17) -117.9328 -DE/DX = 0.0 ! ! D76 D(15,13,16,18) -0.0098 -DE/DX = 0.0 ! ! D77 D(7,19,21,20) -18.4876 -DE/DX = 0.0 ! ! D78 D(7,19,21,22) 100.2972 -DE/DX = 0.0 ! ! D79 D(7,19,21,23) -133.5471 -DE/DX = 0.0 ! ! D80 D(9,20,21,19) 18.4875 -DE/DX = 0.0 ! ! D81 D(9,20,21,22) -100.2814 -DE/DX = 0.0 ! ! D82 D(9,20,21,23) 133.5442 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-285|Freq|RPM6|ZDO|C9H12O2|AT3815|31-Oct-201 7|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Ti tle Card Required||0,1|C,-2.8739778655,-0.1482740049,-0.1608607761|C,- 1.3676248188,-0.2461908351,-0.318656757|C,-2.2748003774,2.1821534422,- 0.0640652235|C,-3.34136327,1.1028553674,-0.0295055083|H,-3.4610126205, -1.0525241949,-0.1486370943|H,-4.3723252894,1.3869738829,0.1077198888| C,-1.0228339154,0.5775530396,-1.5901765429|H,-1.3543505284,0.065549748 1,-2.5137127951|C,-1.5653332837,2.0295845613,-1.4378896885|H,-2.211603 3339,2.3608029676,-2.273119493|H,-2.6860591251,3.2039712076,0.04788932 57|H,-1.0078945105,-1.2880383889,-0.4230964133|C,-1.2651540031,1.87153 35363,1.0711738174|H,-0.4409748561,2.6064586127,1.0371172686|H,-1.7593 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SEVERN'S DESK Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 31 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 31 17:02:51 2017.