Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7956. 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 06-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 2 - exo - real\sta rt from product\product_min_pm6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------- # opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine ---------------------------------------------------------------- 1/11=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; 1/11=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; 1/11=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 -2.56878 0.18577 0.03363 C -1.04255 0.18577 0.03363 C -1.91305 2.59391 0.03363 C -3.08652 1.61802 0.03441 H -2.94207 -0.36092 -0.86958 H -3.72423 1.80024 -0.86788 C -0.54405 0.91768 -1.20944 H -0.89455 0.37823 -2.12602 C -1.06242 2.34969 -1.20982 H -1.67772 2.53902 -2.12609 H -2.29414 3.64816 0.03366 H -0.66147 -0.86848 0.03363 C -1.06112 2.35016 1.27628 H -0.20473 3.07157 1.28913 H -1.67509 2.54092 2.19315 C -0.54393 0.91772 1.2766 H 0.57578 0.90977 1.29052 H -0.89526 0.37888 2.19324 C 0.48642 2.49606 -2.04123 H 0.84308 1.48725 -2.04123 H -0.58358 2.49608 -2.04123 O 0.88582 0.90878 -1.22653 O 0.03038 3.27183 -1.22855 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(7,22) 1.43 estimate D2E/DX2 ! ! R15 R(9,10) 1.1198 estimate D2E/DX2 ! ! R16 R(9,23) 1.43 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) 1.523 estimate D2E/DX2 ! ! R20 R(16,17) 1.1198 estimate D2E/DX2 ! ! R21 R(16,18) 1.1198 estimate D2E/DX2 ! ! R22 R(19,20) 1.07 estimate D2E/DX2 ! ! R23 R(19,21) 1.07 estimate D2E/DX2 ! ! R24 R(19,22) 1.8283 estimate D2E/DX2 ! ! R25 R(19,23) 1.2125 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(2,7,22) 109.4716 estimate D2E/DX2 ! ! A22 A(8,7,9) 110.2569 estimate D2E/DX2 ! ! A23 A(8,7,22) 107.4686 estimate D2E/DX2 ! ! A24 A(9,7,22) 110.2543 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(3,9,23) 109.4759 estimate D2E/DX2 ! ! A28 A(7,9,10) 110.2551 estimate D2E/DX2 ! ! A29 A(7,9,23) 110.2576 estimate D2E/DX2 ! ! A30 A(10,9,23) 107.4672 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(20,19,21) 109.4712 estimate D2E/DX2 ! ! A44 A(20,19,22) 26.9584 estimate D2E/DX2 ! ! A45 A(20,19,23) 136.7664 estimate D2E/DX2 ! ! A46 A(21,19,22) 102.6187 estimate D2E/DX2 ! ! A47 A(21,19,23) 67.907 estimate D2E/DX2 ! ! A48 A(22,19,23) 109.8129 estimate D2E/DX2 ! ! A49 A(7,22,19) 77.3785 estimate D2E/DX2 ! ! A50 A(9,23,19) 83.3171 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(1,2,7,22) -179.3055 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(12,2,7,22) -58.817 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(16,2,7,22) 61.6732 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(4,3,9,23) 179.2366 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(11,3,9,23) 58.7461 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(13,3,9,23) -61.744 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(2,7,9,23) 120.8031 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(8,7,9,23) -118.4465 estimate D2E/DX2 ! ! D59 D(22,7,9,3) -120.6921 estimate D2E/DX2 ! ! D60 D(22,7,9,10) 118.5642 estimate D2E/DX2 ! ! D61 D(22,7,9,23) 0.0593 estimate D2E/DX2 ! ! D62 D(2,7,22,19) -148.0612 estimate D2E/DX2 ! ! D63 D(8,7,22,19) 93.1231 estimate D2E/DX2 ! ! D64 D(9,7,22,19) -27.0769 estimate D2E/DX2 ! ! D65 D(3,9,23,19) 163.2918 estimate D2E/DX2 ! ! D66 D(7,9,23,19) 42.3022 estimate D2E/DX2 ! ! D67 D(10,9,23,19) -77.8964 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(20,19,22,7) -109.0504 estimate D2E/DX2 ! ! D78 D(21,19,22,7) -0.791 estimate D2E/DX2 ! ! D79 D(23,19,22,7) 70.0 estimate D2E/DX2 ! ! D80 D(20,19,23,9) -66.7581 estimate D2E/DX2 ! ! D81 D(21,19,23,9) 28.6041 estimate D2E/DX2 ! ! D82 D(22,19,23,9) -67.3867 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 -2.568782 0.185775 0.033627 2 6 0 -1.042549 0.185775 0.033627 3 6 0 -1.913055 2.593906 0.033627 4 6 0 -3.086520 1.618017 0.034408 5 1 0 -2.942074 -0.360922 -0.869576 6 1 0 -3.724227 1.800239 -0.867876 7 6 0 -0.544052 0.917680 -1.209437 8 1 0 -0.894549 0.378227 -2.126024 9 6 0 -1.062416 2.349693 -1.209819 10 1 0 -1.677720 2.539019 -2.126091 11 1 0 -2.294143 3.648161 0.033659 12 1 0 -0.661473 -0.868476 0.033629 13 6 0 -1.061124 2.350162 1.276275 14 1 0 -0.204731 3.071575 1.289131 15 1 0 -1.675086 2.540922 2.193145 16 6 0 -0.543933 0.917720 1.276602 17 1 0 0.575777 0.909769 1.290517 18 1 0 -0.895256 0.378882 2.193239 19 6 0 0.486421 2.496062 -2.041230 20 1 0 0.843075 1.487252 -2.041230 21 1 0 -0.583579 2.496075 -2.041230 22 8 0 0.885818 0.908779 -1.226531 23 8 0 0.030385 3.271829 -1.228550 --------------------------------------------------------------------- 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 1.119821 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 C 4.356228 3.461244 3.173656 4.224351 4.614077 20 H 4.199958 3.091028 3.622978 4.446020 4.372171 21 H 3.685587 3.138977 2.466194 3.368082 3.885577 22 O 3.747665 2.414401 3.501620 4.227583 4.048743 23 O 4.227587 3.502572 2.414462 3.747700 4.707574 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 C 4.426114 2.060351 2.529722 1.763963 2.166230 20 H 4.725989 1.714764 2.063120 2.250766 2.732732 21 H 3.424123 1.784594 2.142236 0.970545 1.098267 22 O 4.709124 1.430000 2.064045 2.423247 3.168378 23 O 4.048799 2.423296 3.167633 1.430000 2.064028 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 C 3.655685 4.116166 3.663608 3.449669 4.754373 20 H 4.337837 3.481115 3.921279 3.833965 5.037985 21 H 2.925491 3.953646 3.354874 3.400887 4.373023 22 O 4.382287 2.672218 3.483131 3.492211 4.573434 23 O 2.671746 4.383365 2.883576 2.536553 3.892410 16 17 18 19 20 16 C 0.000000 17 H 1.119825 0.000000 18 H 1.119820 1.805737 0.000000 19 C 3.815862 3.691186 4.931756 0.000000 20 H 3.640903 3.391972 4.709672 1.070000 0.000000 21 H 3.674342 3.867947 4.744511 1.070000 1.747303 22 O 2.882697 2.536071 3.892023 1.828311 1.000097 23 O 3.485320 3.496066 4.575434 1.212532 2.122647 21 22 23 21 H 0.000000 22 O 2.311357 0.000000 23 O 1.280311 2.513121 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 1.914606 0.622368 -0.975659 2 6 0 0.833797 1.254070 -0.102623 3 6 0 0.670456 -1.298400 0.020241 4 6 0 1.817950 -0.895723 -0.901979 5 1 0 1.789293 0.967944 -2.033427 6 1 0 1.644425 -1.323139 -1.922369 7 6 0 -0.536146 0.797446 -0.596730 8 1 0 -0.688344 1.145898 -1.650014 9 6 0 -0.633014 -0.720693 -0.524373 10 1 0 -0.833481 -1.145266 -1.541009 11 1 0 0.598960 -2.415840 0.074060 12 1 0 0.905322 2.371502 -0.156421 13 6 0 0.925752 -0.727221 1.412344 14 1 0 0.093754 -1.029514 2.098207 15 1 0 1.874026 -1.157437 1.824265 16 6 0 1.023555 0.790823 1.339162 17 1 0 0.241932 1.261467 1.988444 18 1 0 2.021950 1.133480 1.713048 19 6 0 -2.298874 -0.210659 -0.248071 20 1 0 -2.224771 0.855299 -0.304127 21 1 0 -1.541153 -0.653540 -0.860130 22 8 0 -1.556558 1.397411 0.205579 23 8 0 -1.717242 -1.107776 0.323871 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9303026 1.2410122 1.1054344 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 395.6379548679 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=911009. 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) = 0.674506689465 A.U. after 22 cycles NFock= 21 Conv=0.74D-08 -V/T= 1.0178 ********************************************************************** 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 -- -1.47203 -1.18353 -1.13587 -1.01817 -0.98006 Alpha occ. eigenvalues -- -0.93547 -0.86312 -0.81412 -0.76649 -0.75070 Alpha occ. eigenvalues -- -0.72291 -0.66359 -0.65877 -0.62407 -0.60662 Alpha occ. eigenvalues -- -0.57040 -0.54461 -0.52263 -0.51647 -0.49967 Alpha occ. eigenvalues -- -0.49715 -0.49423 -0.48172 -0.43758 -0.43061 Alpha occ. eigenvalues -- -0.41498 -0.40546 -0.39042 -0.35583 -0.31708 Alpha virt. eigenvalues -- -0.03560 0.01071 0.03431 0.07545 0.08823 Alpha virt. eigenvalues -- 0.09261 0.11487 0.12070 0.12400 0.13315 Alpha virt. eigenvalues -- 0.13892 0.14038 0.14665 0.15377 0.16298 Alpha virt. eigenvalues -- 0.17449 0.18015 0.18515 0.19024 0.19477 Alpha virt. eigenvalues -- 0.19557 0.20302 0.21686 0.22344 0.22945 Alpha virt. eigenvalues -- 0.24254 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.134809 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.117656 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.089513 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.177718 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.859488 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861564 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 3.968693 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.874956 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.115822 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.820323 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.857047 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.848819 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 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 4.262169 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.848017 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.854763 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.257238 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.841517 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858672 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 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 C 4.425941 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.652477 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.704860 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.448696 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.119240 Mulliken charges: 1 1 C -0.134809 2 C -0.117656 3 C -0.089513 4 C -0.177718 5 H 0.140512 6 H 0.138436 7 C 0.031307 8 H 0.125044 9 C -0.115822 10 H 0.179677 11 H 0.142953 12 H 0.151181 13 C -0.262169 14 H 0.151983 15 H 0.145237 16 C -0.257238 17 H 0.158483 18 H 0.141328 19 C -0.425941 20 H 0.347523 21 H 0.295140 22 O -0.448696 23 O -0.119240 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005703 2 C 0.033525 3 C 0.053439 4 C -0.039282 7 C 0.156350 9 C 0.358994 13 C 0.035050 16 C 0.042572 19 C -0.425941 22 O -0.101173 23 O -0.119240 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.8728 Y= -1.4623 Z= -2.8416 Tot= 4.2972 N-N= 3.956379548679D+02 E-N=-7.118947700622D+02 KE=-3.788342860138D+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 -0.017178356 0.134356313 -0.062955092 2 6 -0.015155618 -0.030924631 0.034578980 3 6 -0.039796338 0.012650193 0.040019446 4 6 0.070940965 -0.113404791 -0.062184795 5 1 -0.013524081 -0.013232883 0.035405659 6 1 -0.018078206 0.001198859 0.035629510 7 6 -0.042360132 -0.123339238 0.057587972 8 1 -0.000677290 -0.004083105 -0.001702935 9 6 -0.250813703 -0.032434617 0.266567568 10 1 -0.065266202 0.012946517 -0.019668668 11 1 0.001788913 -0.001114760 -0.000410320 12 1 0.000984082 0.001955916 -0.000393282 13 6 0.004480895 0.012698919 0.014059969 14 1 -0.004312305 -0.002844257 0.001636703 15 1 0.004463045 0.000612553 -0.004859905 16 6 0.010453907 -0.007436027 0.015352842 17 1 -0.004748459 -0.000797653 0.000902882 18 1 0.004048817 0.002552670 -0.004786082 19 6 0.201544192 0.111618780 -0.158156411 20 1 0.119597590 -0.047208722 -0.117383076 21 1 -0.003263611 -0.049220362 -0.356490657 22 8 -0.018871810 -0.068499838 0.086645862 23 8 0.075743703 0.203950165 0.200603831 ------------------------------------------------------------------- Cartesian Forces: Max 0.356490657 RMS 0.089456217 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.355042473 RMS 0.073218119 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 --- 0.00493 0.00762 0.00844 0.01820 0.02080 Eigenvalues --- 0.02182 0.02955 0.03076 0.03448 0.03741 Eigenvalues --- 0.04235 0.04555 0.04673 0.04711 0.04932 Eigenvalues --- 0.05045 0.05164 0.05279 0.05505 0.06496 Eigenvalues --- 0.06993 0.07685 0.07781 0.07900 0.07901 Eigenvalues --- 0.08249 0.08518 0.08880 0.09016 0.09513 Eigenvalues --- 0.10084 0.11220 0.12409 0.12637 0.13355 Eigenvalues --- 0.15996 0.16888 0.17274 0.18984 0.23633 Eigenvalues --- 0.26015 0.26199 0.27500 0.28014 0.29135 Eigenvalues --- 0.29774 0.29836 0.29924 0.31461 0.31462 Eigenvalues --- 0.31581 0.31582 0.31582 0.31582 0.31582 Eigenvalues --- 0.31582 0.31582 0.31582 0.37230 0.37230 Eigenvalues --- 0.37254 0.40098 0.86772 RFO step: Lambda=-8.13456852D-01 EMin= 4.92750527D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.449 Iteration 1 RMS(Cart)= 0.06197320 RMS(Int)= 0.00446066 Iteration 2 RMS(Cart)= 0.00500905 RMS(Int)= 0.00127348 Iteration 3 RMS(Cart)= 0.00004416 RMS(Int)= 0.00127306 Iteration 4 RMS(Cart)= 0.00000015 RMS(Int)= 0.00127306 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88416 0.00982 0.00000 0.00299 0.00296 2.88713 R2 2.87795 -0.07352 0.00000 -0.03130 -0.03132 2.84663 R3 2.11616 -0.01759 0.00000 -0.00699 -0.00699 2.10916 R4 2.88417 0.02268 0.00000 0.00856 0.00872 2.89288 R5 2.11840 -0.00150 0.00000 -0.00060 -0.00060 2.11780 R6 2.88414 0.00876 0.00000 0.00366 0.00378 2.88791 R7 2.88416 0.00198 0.00000 0.00063 0.00064 2.88480 R8 2.88416 0.00877 0.00000 0.00524 0.00507 2.88923 R9 2.11842 -0.00166 0.00000 -0.00066 -0.00066 2.11776 R10 2.88415 0.00823 0.00000 0.00327 0.00318 2.88733 R11 2.11615 -0.01822 0.00000 -0.00724 -0.00724 2.10891 R12 2.11615 0.00357 0.00000 0.00142 0.00142 2.11757 R13 2.87795 0.14061 0.00000 0.05200 0.04927 2.92722 R14 2.70231 0.13919 0.00000 0.04833 0.04657 2.74888 R15 2.11615 0.05414 0.00000 0.02152 0.02152 2.13768 R16 2.70231 0.28432 0.00000 0.10314 0.10315 2.80546 R17 2.11617 -0.00511 0.00000 -0.00203 -0.00203 2.11413 R18 2.11615 -0.00632 0.00000 -0.00251 -0.00251 2.11363 R19 2.87796 -0.00375 0.00000 -0.00142 -0.00138 2.87658 R20 2.11616 -0.00473 0.00000 -0.00188 -0.00188 2.11428 R21 2.11615 -0.00642 0.00000 -0.00255 -0.00255 2.11360 R22 2.02201 0.08437 0.00000 0.03194 0.03194 2.05395 R23 2.02201 0.00326 0.00000 0.00124 0.00124 2.02324 R24 3.45501 0.12754 0.00000 0.06307 0.06580 3.52080 R25 2.29135 0.35504 0.00000 0.09460 0.09591 2.38726 A1 1.91767 0.02375 0.00000 0.00955 0.00941 1.92708 A2 1.91065 0.01178 0.00000 0.00730 0.00719 1.91784 A3 1.92433 0.00838 0.00000 0.00403 0.00385 1.92818 A4 1.90352 -0.01939 0.00000 -0.00921 -0.00926 1.89426 A5 1.91765 0.02393 0.00000 0.01026 0.01019 1.92784 A6 1.90361 -0.01491 0.00000 -0.00473 -0.00455 1.89905 A7 1.91767 -0.01304 0.00000 -0.00387 -0.00364 1.91403 A8 1.90352 0.03676 0.00000 0.01377 0.01357 1.91709 A9 1.91767 -0.01332 0.00000 -0.00623 -0.00623 1.91144 A10 1.90353 -0.02488 0.00000 -0.01176 -0.01193 1.89160 A11 1.91767 0.02347 0.00000 0.01028 0.01018 1.92785 A12 1.90355 -0.00673 0.00000 -0.00190 -0.00162 1.90193 A13 1.91768 -0.00277 0.00000 -0.00014 0.00022 1.91791 A14 1.90358 0.02512 0.00000 0.00999 0.00964 1.91322 A15 1.91763 -0.01431 0.00000 -0.00652 -0.00649 1.91114 A16 1.91766 0.01350 0.00000 0.00618 0.00609 1.92375 A17 1.92433 0.00831 0.00000 0.00380 0.00353 1.92786 A18 1.91069 0.01798 0.00000 0.00926 0.00926 1.91996 A19 1.91071 -0.01466 0.00000 -0.00587 -0.00564 1.90507 A20 1.91766 -0.04225 0.00000 -0.01496 -0.01476 1.90290 A21 1.91064 0.00953 0.00000 0.00103 0.00150 1.91214 A22 1.92435 0.04408 0.00000 0.01664 0.01634 1.94069 A23 1.87568 0.02812 0.00000 0.01652 0.01636 1.89204 A24 1.92430 -0.02334 0.00000 -0.01273 -0.01345 1.91085 A25 1.91767 -0.00191 0.00000 -0.00129 -0.00067 1.91700 A26 1.91063 -0.02972 0.00000 -0.01330 -0.01315 1.89749 A27 1.91071 0.06598 0.00000 0.03304 0.03282 1.94354 A28 1.92431 0.03208 0.00000 0.01492 0.01400 1.93831 A29 1.92436 -0.08674 0.00000 -0.04153 -0.04104 1.88331 A30 1.87566 0.02130 0.00000 0.00865 0.00866 1.88432 A31 1.91065 0.00121 0.00000 0.00053 0.00060 1.91125 A32 1.91069 -0.00383 0.00000 -0.00142 -0.00135 1.90934 A33 1.91766 0.00508 0.00000 0.00189 0.00165 1.91931 A34 1.87565 -0.00022 0.00000 -0.00027 -0.00031 1.87534 A35 1.92434 0.00222 0.00000 0.00112 0.00108 1.92542 A36 1.92436 -0.00462 0.00000 -0.00191 -0.00173 1.92262 A37 1.91767 0.00579 0.00000 0.00241 0.00237 1.92004 A38 1.91068 -0.00451 0.00000 -0.00154 -0.00154 1.90914 A39 1.91069 0.00119 0.00000 0.00022 0.00023 1.91091 A40 1.92436 0.00735 0.00000 0.00277 0.00268 1.92704 A41 1.92433 -0.00998 0.00000 -0.00377 -0.00366 1.92068 A42 1.87561 -0.00002 0.00000 -0.00016 -0.00016 1.87545 A43 1.91063 -0.02326 0.00000 -0.00993 -0.01474 1.89589 A44 0.47051 0.25150 0.00000 0.11284 0.11313 0.58364 A45 2.38702 0.01945 0.00000 0.01209 0.01196 2.39899 A46 1.79103 0.02934 0.00000 0.02036 0.03019 1.82123 A47 1.18520 0.24156 0.00000 0.12370 0.12513 1.31033 A48 1.91660 -0.23227 0.00000 -0.10091 -0.10125 1.81534 A49 1.35051 0.15369 0.00000 0.06887 0.07289 1.42340 A50 1.45416 0.17885 0.00000 0.09403 0.09819 1.55235 D1 -1.03920 -0.03481 0.00000 -0.01370 -0.01345 -1.05266 D2 3.14105 -0.02141 0.00000 -0.00951 -0.00940 3.13165 D3 1.03806 -0.01046 0.00000 -0.00522 -0.00513 1.03293 D4 1.07643 -0.00192 0.00000 0.00198 0.00212 1.07856 D5 -1.02650 0.01148 0.00000 0.00617 0.00617 -1.02033 D6 -3.12949 0.02242 0.00000 0.01046 0.01044 -3.11905 D7 0.00091 -0.00261 0.00000 -0.00082 -0.00090 0.00001 D8 2.10837 0.03377 0.00000 0.01711 0.01697 2.12534 D9 -2.10650 -0.03792 0.00000 -0.01863 -0.01861 -2.12510 D10 0.00096 -0.00154 0.00000 -0.00070 -0.00073 0.00023 D11 -1.07758 -0.01487 0.00000 -0.00620 -0.00615 -1.08373 D12 1.03812 0.00361 0.00000 0.00118 0.00119 1.03931 D13 -3.12947 -0.04592 0.00000 -0.02338 -0.02354 3.13017 D14 1.02534 -0.00556 0.00000 -0.00172 -0.00163 1.02372 D15 3.14104 0.01291 0.00000 0.00566 0.00572 -3.13643 D16 -1.02655 -0.03662 0.00000 -0.01890 -0.01902 -1.04557 D17 3.12829 -0.00702 0.00000 -0.00316 -0.00308 3.12521 D18 -1.03920 0.01145 0.00000 0.00422 0.00426 -1.03494 D19 1.07640 -0.03808 0.00000 -0.02034 -0.02048 1.05592 D20 -1.03907 0.02032 0.00000 0.00909 0.00898 -1.03008 D21 3.12841 0.01043 0.00000 0.00512 0.00515 3.13356 D22 1.07660 0.01239 0.00000 0.00609 0.00610 1.08271 D23 1.03819 0.00968 0.00000 0.00326 0.00302 1.04121 D24 -1.07751 -0.00021 0.00000 -0.00071 -0.00082 -1.07833 D25 -3.12932 0.00175 0.00000 0.00025 0.00014 -3.12918 D26 3.14114 0.00840 0.00000 0.00327 0.00313 -3.13891 D27 1.02544 -0.00149 0.00000 -0.00070 -0.00071 1.02473 D28 -1.02637 0.00047 0.00000 0.00026 0.00025 -1.02612 D29 1.03811 0.02413 0.00000 0.00967 0.00922 1.04733 D30 -1.07755 -0.00615 0.00000 -0.00484 -0.00513 -1.08268 D31 3.14108 0.01964 0.00000 0.00847 0.00823 -3.13388 D32 1.02541 -0.01063 0.00000 -0.00603 -0.00611 1.01930 D33 -1.03919 0.01229 0.00000 0.00559 0.00549 -1.03370 D34 3.12833 -0.01799 0.00000 -0.00891 -0.00885 3.11948 D35 -1.03920 -0.00536 0.00000 -0.00256 -0.00221 -1.04141 D36 1.07641 0.01420 0.00000 0.00661 0.00630 1.08271 D37 3.12827 0.06114 0.00000 0.02860 0.02833 -3.12659 D38 3.14103 -0.01698 0.00000 -0.00776 -0.00740 3.13363 D39 -1.02654 0.00258 0.00000 0.00141 0.00111 -1.02544 D40 1.02531 0.04952 0.00000 0.02339 0.02313 1.04844 D41 1.03808 -0.01336 0.00000 -0.00590 -0.00558 1.03250 D42 -3.12949 0.00620 0.00000 0.00327 0.00293 -3.12656 D43 -1.07764 0.05314 0.00000 0.02526 0.02495 -1.05268 D44 -3.12936 -0.01188 0.00000 -0.00582 -0.00591 -3.13527 D45 -1.07751 -0.01368 0.00000 -0.00666 -0.00672 -1.08423 D46 1.03819 -0.01862 0.00000 -0.00873 -0.00868 1.02951 D47 1.07656 0.00742 0.00000 0.00367 0.00385 1.08041 D48 3.12840 0.00563 0.00000 0.00282 0.00304 3.13144 D49 -1.03909 0.00069 0.00000 0.00075 0.00108 -1.03801 D50 -1.02642 0.00396 0.00000 0.00162 0.00159 -1.02483 D51 1.02542 0.00216 0.00000 0.00077 0.00078 1.02620 D52 3.14112 -0.00278 0.00000 -0.00130 -0.00118 3.13994 D53 0.00090 -0.00124 0.00000 0.00033 0.00012 0.00103 D54 -2.10647 0.01640 0.00000 0.00816 0.00796 -2.09851 D55 2.10841 0.02404 0.00000 0.01399 0.01425 2.12266 D56 2.10839 -0.01848 0.00000 -0.00596 -0.00609 2.10230 D57 0.00102 -0.00083 0.00000 0.00186 0.00174 0.00276 D58 -2.06728 0.00680 0.00000 0.00770 0.00803 -2.05925 D59 -2.10647 0.02907 0.00000 0.01684 0.01584 -2.09063 D60 2.06934 0.04671 0.00000 0.02466 0.02368 2.09301 D61 0.00104 0.05435 0.00000 0.03050 0.02997 0.03100 D62 -2.58416 -0.05906 0.00000 -0.01947 -0.01835 -2.60250 D63 1.62530 -0.06302 0.00000 -0.02254 -0.02197 1.60334 D64 -0.47258 -0.12013 0.00000 -0.04543 -0.04394 -0.51652 D65 2.84998 0.01132 0.00000 0.00533 0.00259 2.85257 D66 0.73831 0.02628 0.00000 0.01203 0.00917 0.74748 D67 -1.35955 0.02458 0.00000 0.01269 0.01068 -1.34887 D68 0.00078 0.00405 0.00000 0.00147 0.00148 0.00226 D69 2.10825 0.00688 0.00000 0.00288 0.00282 2.11107 D70 -2.10668 0.00522 0.00000 0.00207 0.00201 -2.10467 D71 -2.10662 -0.00216 0.00000 -0.00112 -0.00103 -2.10766 D72 0.00085 0.00068 0.00000 0.00029 0.00031 0.00116 D73 2.06910 -0.00099 0.00000 -0.00052 -0.00050 2.06860 D74 2.10826 -0.00040 0.00000 -0.00029 -0.00025 2.10801 D75 -2.06745 0.00244 0.00000 0.00111 0.00109 -2.06636 D76 0.00080 0.00077 0.00000 0.00030 0.00029 0.00109 D77 -1.90329 -0.13224 0.00000 -0.06948 -0.06984 -1.97313 D78 -0.01381 -0.34689 0.00000 -0.17899 -0.17602 -0.18983 D79 1.22173 -0.10573 0.00000 -0.05186 -0.05248 1.16925 D80 -1.16515 0.08230 0.00000 0.03912 0.03631 -1.12884 D81 0.49924 0.29046 0.00000 0.14802 0.14251 0.64175 D82 -1.17612 0.09420 0.00000 0.04820 0.04792 -1.12819 Item Value Threshold Converged? Maximum Force 0.355042 0.000450 NO RMS Force 0.073218 0.000300 NO Maximum Displacement 0.543437 0.001800 NO RMS Displacement 0.064105 0.001200 NO Predicted change in Energy=-3.491281D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.582378 0.188402 0.049793 2 6 0 -1.054599 0.180846 0.053230 3 6 0 -1.937483 2.591137 0.067769 4 6 0 -3.100823 1.602720 0.058336 5 1 0 -2.962712 -0.361479 -0.843910 6 1 0 -3.749973 1.785582 -0.830815 7 6 0 -0.561602 0.905944 -1.201633 8 1 0 -0.915194 0.351889 -2.109195 9 6 0 -1.097607 2.359212 -1.188572 10 1 0 -1.739529 2.563843 -2.097252 11 1 0 -2.318860 3.644817 0.082244 12 1 0 -0.668118 -0.871090 0.057322 13 6 0 -1.083070 2.340866 1.309483 14 1 0 -0.230848 3.065400 1.328777 15 1 0 -1.697928 2.521807 2.226119 16 6 0 -0.561102 0.910954 1.301771 17 1 0 0.557582 0.903834 1.318324 18 1 0 -0.913597 0.369213 2.214590 19 6 0 0.590760 2.529550 -2.111116 20 1 0 0.969071 1.512519 -2.173464 21 1 0 -0.457471 2.518436 -2.328805 22 8 0 0.892866 0.925350 -1.213049 23 8 0 0.068824 3.276370 -1.236053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527801 0.000000 3 C 2.487840 2.566943 0.000000 4 C 1.506372 2.491743 1.526570 0.000000 5 H 1.116122 2.177124 3.255793 2.165918 0.000000 6 H 2.165579 3.259103 2.177496 1.115985 2.286880 7 C 2.482835 1.530847 2.518791 2.919018 2.738549 8 H 2.732665 2.173653 3.286104 3.322611 2.510412 9 C 2.906976 2.507828 1.528913 2.477889 3.316559 10 H 3.311030 3.282129 2.174224 2.724599 3.409479 11 H 3.466598 3.687586 1.120669 2.186824 4.162056 12 H 2.187914 1.120693 3.687602 3.469552 2.517356 13 C 2.909956 2.498933 1.527911 2.486274 3.933550 14 H 3.929709 3.259791 2.174320 3.462688 4.891538 15 H 3.311107 3.258132 2.172710 2.740825 4.397510 16 C 2.484971 1.528219 2.498038 2.911160 3.462767 17 H 3.461266 2.173086 3.261323 3.931913 4.320733 18 H 2.739319 2.174131 3.254862 3.309823 3.753292 19 C 4.496588 3.592772 3.338165 4.381018 4.753001 20 H 4.394195 3.290404 3.825520 4.642533 4.553954 21 H 3.949939 3.390424 2.817674 3.677538 4.095736 22 O 3.770303 2.439338 3.525084 4.245563 4.081381 23 O 4.268234 3.536467 2.488929 3.810933 4.751623 6 7 8 9 10 6 H 0.000000 7 C 3.328210 0.000000 8 H 3.424281 1.120568 0.000000 9 C 2.737167 1.549020 2.215890 0.000000 10 H 2.500287 2.222223 2.360595 1.131210 0.000000 11 H 2.517640 3.498246 4.197149 2.181562 2.500866 12 H 4.164676 2.180404 2.500104 3.488777 4.193909 13 C 3.464330 2.938815 3.958733 2.498165 3.476565 14 H 4.322732 3.342996 4.432959 2.754455 3.776950 15 H 3.754699 3.956228 4.910821 3.470870 4.323776 16 C 3.934690 2.503408 3.474568 2.930374 3.959051 17 H 4.894007 2.757310 3.771153 3.338009 4.438300 18 H 4.396091 3.475998 4.323820 3.946577 4.908212 19 C 4.586351 2.188880 2.647661 1.931498 2.330582 20 H 4.913924 1.911897 2.213967 2.440914 2.906477 21 H 3.690747 1.970150 2.225234 1.317291 1.303592 22 O 4.737304 1.454642 2.097860 2.453272 3.224279 23 O 4.119451 2.453068 3.206752 1.484586 2.125912 11 12 13 14 15 11 H 0.000000 12 H 4.808220 0.000000 13 C 2.175680 3.472283 0.000000 14 H 2.499872 4.159778 1.118751 0.000000 15 H 2.498581 4.156433 1.118487 1.803618 0.000000 16 C 3.471449 2.176186 1.522220 2.179778 2.177531 17 H 4.161105 2.498564 2.181026 2.300891 2.920488 18 H 4.153462 2.500483 2.176087 2.918944 2.291063 19 C 3.810582 4.225074 3.812847 3.577016 4.904056 20 H 4.521660 3.652176 4.126544 4.014591 5.242889 21 H 3.247561 4.150526 3.695949 3.705190 4.720813 22 O 4.403234 2.697723 3.503023 3.507624 4.592251 23 O 2.752216 4.406509 2.946486 2.590881 3.959472 16 17 18 19 20 16 C 0.000000 17 H 1.118829 0.000000 18 H 1.118471 1.803741 0.000000 19 C 3.948979 3.795407 5.063782 0.000000 20 H 3.844551 3.568250 4.909849 1.086904 0.000000 21 H 3.971878 4.115680 5.046747 1.070654 1.752434 22 O 2.904918 2.553571 3.914244 1.863129 1.128261 23 O 3.525982 3.520320 4.617754 1.263286 2.190971 21 22 23 21 H 0.000000 22 O 2.367751 0.000000 23 O 1.430229 2.491358 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 1.922148 0.619497 -0.989325 2 6 0 0.847818 1.257185 -0.109925 3 6 0 0.710989 -1.302575 0.024618 4 6 0 1.842137 -0.882687 -0.910590 5 1 0 1.801519 0.962142 -2.044679 6 1 0 1.680287 -1.318394 -1.925177 7 6 0 -0.524837 0.798734 -0.609055 8 1 0 -0.671776 1.156204 -1.660862 9 6 0 -0.602028 -0.746169 -0.526720 10 1 0 -0.788273 -1.198744 -1.546585 11 1 0 0.653066 -2.419694 0.092363 12 1 0 0.913313 2.374847 -0.159887 13 6 0 0.972204 -0.720272 1.412855 14 1 0 0.151246 -1.028267 2.107672 15 1 0 1.927915 -1.137770 1.816991 16 6 0 1.055231 0.797568 1.332706 17 1 0 0.277953 1.265966 1.987092 18 1 0 2.053973 1.146598 1.695568 19 6 0 -2.431731 -0.205378 -0.226022 20 1 0 -2.413597 0.877035 -0.323037 21 1 0 -1.825492 -0.628336 -1.000542 22 8 0 -1.565389 1.381577 0.223729 23 8 0 -1.748576 -1.099952 0.347500 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9255362 1.1917277 1.0697041 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 391.2875794617 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\ps4615\Desktop\TS comp lab\Exercise 2 - exo - real\start from product\product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.001436 -0.003847 -0.001179 Ang= 0.49 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = 0.383530896066 A.U. after 16 cycles NFock= 15 Conv=0.85D-08 -V/T= 1.0102 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 -0.015247908 0.127472038 -0.060369676 2 6 -0.012333780 -0.027618153 0.031144170 3 6 -0.025908788 0.014832230 0.031342667 4 6 0.069622058 -0.106817786 -0.061086768 5 1 -0.013091571 -0.014405311 0.033954268 6 1 -0.018583960 0.002190826 0.034118360 7 6 -0.011657469 -0.059543098 0.031585283 8 1 0.002855241 0.000185845 0.000678831 9 6 -0.122862954 -0.005235455 0.125810489 10 1 -0.014603624 0.005874306 0.000831690 11 1 0.001129343 -0.001557874 -0.000554099 12 1 0.000189015 0.002004109 -0.000606674 13 6 0.003857143 0.012660098 0.012713792 14 1 -0.004001678 -0.002670079 0.001191829 15 1 0.004168570 0.000848969 -0.004294957 16 6 0.010354388 -0.007601794 0.012888314 17 1 -0.004394086 -0.000546643 0.000689623 18 1 0.003859875 0.001927841 -0.004437479 19 6 0.080308251 0.090854257 -0.076587840 20 1 0.093203235 -0.048687088 -0.068115413 21 1 -0.000904466 -0.046144870 -0.227834352 22 8 -0.048040676 -0.031072192 0.042535385 23 8 0.022083840 0.093049824 0.144402560 ------------------------------------------------------------------- Cartesian Forces: Max 0.227834352 RMS 0.055034677 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.220375365 RMS 0.044007788 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= -2.91D-01 DEPred=-3.49D-01 R= 8.33D-01 TightC=F SS= 1.41D+00 RLast= 4.06D-01 DXNew= 5.0454D-01 1.2173D+00 Trust test= 8.33D-01 RLast= 4.06D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00496 0.00772 0.00839 0.02058 0.02115 Eigenvalues --- 0.02316 0.03002 0.03018 0.03424 0.03804 Eigenvalues --- 0.04527 0.04646 0.04673 0.04763 0.05008 Eigenvalues --- 0.05103 0.05182 0.05304 0.05561 0.06494 Eigenvalues --- 0.07117 0.07716 0.07916 0.07922 0.08282 Eigenvalues --- 0.08464 0.08567 0.08969 0.09471 0.10009 Eigenvalues --- 0.10475 0.11357 0.12300 0.12628 0.13912 Eigenvalues --- 0.16371 0.16906 0.18895 0.21881 0.25936 Eigenvalues --- 0.26026 0.27509 0.27972 0.28399 0.29673 Eigenvalues --- 0.29767 0.29853 0.30471 0.31460 0.31461 Eigenvalues --- 0.31528 0.31581 0.31582 0.31582 0.31582 Eigenvalues --- 0.31582 0.31582 0.32778 0.36064 0.37231 Eigenvalues --- 0.37702 0.66577 1.09346 RFO step: Lambda=-1.68160296D-01 EMin= 4.96378756D-03 Quartic linear search produced a step of 1.31013. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.953 Iteration 1 RMS(Cart)= 0.08752612 RMS(Int)= 0.02952911 Iteration 2 RMS(Cart)= 0.04093845 RMS(Int)= 0.00859083 Iteration 3 RMS(Cart)= 0.00481237 RMS(Int)= 0.00738815 Iteration 4 RMS(Cart)= 0.00007407 RMS(Int)= 0.00738803 Iteration 5 RMS(Cart)= 0.00000137 RMS(Int)= 0.00738803 Iteration 6 RMS(Cart)= 0.00000004 RMS(Int)= 0.00738803 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88713 0.00239 0.00388 -0.01571 -0.01196 2.87517 R2 2.84663 -0.07943 -0.04104 -0.17900 -0.21923 2.62740 R3 2.10916 -0.01563 -0.00916 -0.02506 -0.03422 2.07495 R4 2.89288 0.01511 0.01142 0.01073 0.02209 2.91497 R5 2.11780 -0.00182 -0.00078 -0.00427 -0.00505 2.11275 R6 2.88791 0.00775 0.00495 0.01287 0.01839 2.90631 R7 2.88480 0.00042 0.00084 -0.00695 -0.00536 2.87944 R8 2.88923 0.00425 0.00664 -0.00331 0.00253 2.89175 R9 2.11776 -0.00186 -0.00086 -0.00406 -0.00492 2.11284 R10 2.88733 0.00611 0.00417 0.01134 0.01528 2.90261 R11 2.10891 -0.01601 -0.00949 -0.02519 -0.03468 2.07423 R12 2.11757 -0.00154 0.00186 -0.01563 -0.01377 2.10380 R13 2.92722 0.06205 0.06455 -0.05870 -0.00917 2.91805 R14 2.74888 0.04257 0.06101 -0.11507 -0.06314 2.68574 R15 2.13768 0.00868 0.02820 -0.09606 -0.06786 2.06982 R16 2.80546 0.12044 0.13514 -0.14801 -0.01203 2.79343 R17 2.11413 -0.00476 -0.00266 -0.00823 -0.01089 2.10325 R18 2.11363 -0.00567 -0.00329 -0.00925 -0.01255 2.10109 R19 2.87658 -0.00306 -0.00181 0.00265 0.00136 2.87794 R20 2.11428 -0.00438 -0.00246 -0.00751 -0.00998 2.10431 R21 2.11360 -0.00577 -0.00334 -0.00945 -0.01279 2.10081 R22 2.05395 0.08191 0.04185 0.13567 0.17752 2.23147 R23 2.02324 0.04769 0.00162 0.18036 0.18198 2.20522 R24 3.52080 0.07811 0.08620 -0.00057 0.09869 3.61949 R25 2.38726 0.22038 0.12566 0.04712 0.17851 2.56577 A1 1.92708 0.01611 0.01233 0.01873 0.03010 1.95718 A2 1.91784 0.01331 0.00942 0.06399 0.07004 1.98789 A3 1.92818 0.00525 0.00505 0.02137 0.02069 1.94887 A4 1.89426 -0.01679 -0.01213 -0.03663 -0.04905 1.84520 A5 1.92784 0.01665 0.01335 0.02095 0.03416 1.96200 A6 1.89905 -0.00581 -0.00597 0.01538 0.01042 1.90948 A7 1.91403 -0.00508 -0.00477 0.01723 0.01413 1.92816 A8 1.91709 0.02245 0.01778 0.00289 0.01925 1.93634 A9 1.91144 -0.01119 -0.00816 -0.01987 -0.02817 1.88327 A10 1.89160 -0.02025 -0.01563 -0.03355 -0.04959 1.84201 A11 1.92785 0.01615 0.01334 0.01724 0.03002 1.95787 A12 1.90193 -0.00198 -0.00212 0.01033 0.00964 1.91157 A13 1.91791 -0.00004 0.00029 0.01187 0.01411 1.93202 A14 1.91322 0.01741 0.01262 0.01036 0.02106 1.93428 A15 1.91114 -0.01117 -0.00850 -0.01624 -0.02463 1.88651 A16 1.92375 0.01343 0.00798 0.03196 0.03972 1.96347 A17 1.92786 0.00408 0.00462 0.01904 0.01686 1.94472 A18 1.91996 0.01605 0.01214 0.05944 0.06803 1.98799 A19 1.90507 -0.00677 -0.00739 0.01241 0.00650 1.91157 A20 1.90290 -0.02307 -0.01934 0.00656 -0.01148 1.89142 A21 1.91214 0.00624 0.00197 0.00807 0.01222 1.92436 A22 1.94069 0.02565 0.02141 0.00838 0.02744 1.96813 A23 1.89204 0.01685 0.02144 0.00638 0.02679 1.91883 A24 1.91085 -0.01870 -0.01762 -0.04158 -0.06228 1.84857 A25 1.91700 -0.00145 -0.00087 -0.00415 -0.00202 1.91498 A26 1.89749 -0.01153 -0.01722 0.04196 0.02656 1.92405 A27 1.94354 0.03027 0.04300 -0.03845 0.00390 1.94744 A28 1.93831 0.01450 0.01834 -0.01003 0.00210 1.94041 A29 1.88331 -0.03906 -0.05377 0.04667 -0.00473 1.87859 A30 1.88432 0.00802 0.01135 -0.03750 -0.02676 1.85755 A31 1.91125 0.00139 0.00079 0.00275 0.00396 1.91521 A32 1.90934 -0.00028 -0.00177 0.00583 0.00433 1.91367 A33 1.91931 -0.00137 0.00216 -0.01446 -0.01350 1.90581 A34 1.87534 -0.00116 -0.00041 -0.00443 -0.00502 1.87032 A35 1.92542 0.00442 0.00142 0.01426 0.01575 1.94117 A36 1.92262 -0.00299 -0.00227 -0.00362 -0.00524 1.91738 A37 1.92004 0.00129 0.00311 -0.00787 -0.00514 1.91490 A38 1.90914 -0.00152 -0.00202 0.00467 0.00276 1.91190 A39 1.91091 0.00071 0.00030 -0.00119 -0.00081 1.91010 A40 1.92704 0.00557 0.00351 0.00797 0.01126 1.93831 A41 1.92068 -0.00547 -0.00479 0.00005 -0.00431 1.91636 A42 1.87545 -0.00064 -0.00021 -0.00350 -0.00375 1.87170 A43 1.89589 -0.03583 -0.01932 -0.05841 -0.10002 1.79587 A44 0.58364 0.15691 0.14821 0.07994 0.22641 0.81006 A45 2.39899 0.00895 0.01567 -0.01271 -0.01352 2.38547 A46 1.82123 0.03102 0.03956 -0.06681 0.02220 1.84343 A47 1.31033 0.17527 0.16394 0.26006 0.41881 1.72915 A48 1.81534 -0.14794 -0.13265 -0.09250 -0.21233 1.60301 A49 1.42340 0.09710 0.09550 0.00206 0.11606 1.53947 A50 1.55235 0.10446 0.12864 -0.04350 0.10170 1.65405 D1 -1.05266 -0.02038 -0.01762 -0.00180 -0.01853 -1.07118 D2 3.13165 -0.01370 -0.01232 -0.01265 -0.02470 3.10694 D3 1.03293 -0.00646 -0.00672 -0.01071 -0.01791 1.01502 D4 1.07856 0.00571 0.00278 0.08003 0.08489 1.16345 D5 -1.02033 0.01239 0.00809 0.06919 0.07871 -0.94161 D6 -3.11905 0.01964 0.01368 0.07112 0.08551 -3.03354 D7 0.00001 -0.00168 -0.00118 -0.00046 -0.00197 -0.00195 D8 2.12534 0.03017 0.02224 0.10824 0.12975 2.25510 D9 -2.12510 -0.03275 -0.02438 -0.10791 -0.13199 -2.25709 D10 0.00023 -0.00089 -0.00096 0.00079 -0.00027 -0.00004 D11 -1.08373 -0.01123 -0.00806 -0.02474 -0.03181 -1.11554 D12 1.03931 0.00172 0.00156 -0.00272 -0.00124 1.03807 D13 3.13017 -0.03134 -0.03084 -0.04460 -0.07619 3.05398 D14 1.02372 -0.00428 -0.00213 -0.01132 -0.01228 1.01144 D15 -3.13643 0.00866 0.00749 0.01071 0.01830 -3.11813 D16 -1.04557 -0.02439 -0.02492 -0.03118 -0.05666 -1.10223 D17 3.12521 -0.00722 -0.00404 -0.02320 -0.02596 3.09924 D18 -1.03494 0.00572 0.00558 -0.00118 0.00461 -1.03033 D19 1.05592 -0.02734 -0.02683 -0.04306 -0.07035 0.98558 D20 -1.03008 0.01566 0.01177 0.03075 0.04229 -0.98779 D21 3.13356 0.00891 0.00674 0.02288 0.02983 -3.11980 D22 1.08271 0.01016 0.00800 0.02508 0.03323 1.11594 D23 1.04121 0.00496 0.00395 -0.00282 0.00012 1.04133 D24 -1.07833 -0.00179 -0.00107 -0.01069 -0.01235 -1.09068 D25 -3.12918 -0.00054 0.00018 -0.00849 -0.00895 -3.13813 D26 -3.13891 0.00568 0.00410 0.00775 0.01150 -3.12741 D27 1.02473 -0.00107 -0.00093 -0.00013 -0.00096 1.02377 D28 -1.02612 0.00018 0.00032 0.00208 0.00244 -1.02368 D29 1.04733 0.01485 0.01207 0.00839 0.01916 1.06649 D30 -1.08268 -0.00976 -0.00672 -0.07595 -0.08531 -1.16799 D31 -3.13388 0.01185 0.01078 0.01231 0.02257 -3.11131 D32 1.01930 -0.01276 -0.00801 -0.07203 -0.08190 0.93740 D33 -1.03370 0.00679 0.00719 0.00947 0.01714 -1.01656 D34 3.11948 -0.01783 -0.01160 -0.07487 -0.08733 3.03215 D35 -1.04141 0.00064 -0.00289 0.01793 0.01707 -1.02434 D36 1.08271 0.01029 0.00826 0.02958 0.03559 1.11830 D37 -3.12659 0.03109 0.03711 -0.01316 0.02182 -3.10478 D38 3.13363 -0.00653 -0.00970 0.01048 0.00302 3.13665 D39 -1.02544 0.00312 0.00145 0.02213 0.02154 -1.00390 D40 1.04844 0.02392 0.03030 -0.02061 0.00777 1.05621 D41 1.03250 -0.00367 -0.00732 0.01658 0.01111 1.04361 D42 -3.12656 0.00598 0.00384 0.02823 0.02963 -3.09694 D43 -1.05268 0.02678 0.03269 -0.01451 0.01585 -1.03683 D44 -3.13527 -0.01022 -0.00774 -0.02377 -0.03182 3.11610 D45 -1.08423 -0.01099 -0.00880 -0.02414 -0.03305 -1.11729 D46 1.02951 -0.01573 -0.01137 -0.03402 -0.04523 0.98427 D47 1.08041 0.00531 0.00504 0.00472 0.01040 1.09081 D48 3.13144 0.00455 0.00398 0.00435 0.00917 3.14061 D49 -1.03801 -0.00019 0.00141 -0.00553 -0.00301 -1.04102 D50 -1.02483 0.00149 0.00209 -0.00621 -0.00439 -1.02922 D51 1.02620 0.00072 0.00103 -0.00658 -0.00562 1.02058 D52 3.13994 -0.00402 -0.00154 -0.01646 -0.01780 3.12214 D53 0.00103 -0.00166 0.00016 -0.00587 -0.00666 -0.00563 D54 -2.09851 0.00438 0.01043 -0.04913 -0.04004 -2.13855 D55 2.12266 0.01014 0.01867 -0.02629 -0.00604 2.11663 D56 2.10230 -0.00902 -0.00798 0.01907 0.01121 2.11351 D57 0.00276 -0.00298 0.00229 -0.02419 -0.02217 -0.01941 D58 -2.05925 0.00278 0.01052 -0.00135 0.01183 -2.04742 D59 -2.09063 0.01594 0.02075 0.00530 0.02030 -2.07033 D60 2.09301 0.02198 0.03102 -0.03797 -0.01309 2.07993 D61 0.03100 0.02774 0.03926 -0.01512 0.02092 0.05192 D62 -2.60250 -0.03664 -0.02404 -0.02605 -0.04014 -2.64264 D63 1.60334 -0.04203 -0.02878 -0.04947 -0.07212 1.53122 D64 -0.51652 -0.07244 -0.05757 -0.03843 -0.08344 -0.59996 D65 2.85257 0.00966 0.00339 0.08181 0.06904 2.92162 D66 0.74748 0.01829 0.01201 0.08013 0.07223 0.81971 D67 -1.34887 0.01847 0.01399 0.08690 0.08690 -1.26197 D68 0.00226 0.00152 0.00194 -0.00390 -0.00198 0.00028 D69 2.11107 0.00405 0.00370 0.00194 0.00540 2.11647 D70 -2.10467 0.00330 0.00264 0.00258 0.00502 -2.09965 D71 -2.10766 -0.00218 -0.00136 -0.00714 -0.00819 -2.11585 D72 0.00116 0.00035 0.00040 -0.00130 -0.00081 0.00034 D73 2.06860 -0.00040 -0.00066 -0.00066 -0.00119 2.06741 D74 2.10801 -0.00163 -0.00032 -0.00825 -0.00845 2.09956 D75 -2.06636 0.00091 0.00143 -0.00241 -0.00107 -2.06743 D76 0.00109 0.00016 0.00037 -0.00177 -0.00145 -0.00037 D77 -1.97313 -0.09306 -0.09150 -0.17021 -0.24528 -2.21841 D78 -0.18983 -0.21468 -0.23061 -0.18166 -0.40396 -0.59379 D79 1.16925 -0.05495 -0.06875 0.05916 -0.01854 1.15071 D80 -1.12884 0.01955 0.04757 -0.22121 -0.20216 -1.33099 D81 0.64175 0.15142 0.18671 -0.03194 0.12018 0.76193 D82 -1.12819 0.05076 0.06279 -0.03422 0.03765 -1.09055 Item Value Threshold Converged? Maximum Force 0.220375 0.000450 NO RMS Force 0.044008 0.000300 NO Maximum Displacement 1.098253 0.001800 NO RMS Displacement 0.119211 0.001200 NO Predicted change in Energy=-2.918348D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.604260 0.244590 0.039098 2 6 0 -1.084758 0.181950 0.084599 3 6 0 -1.949474 2.577176 0.119800 4 6 0 -3.075492 1.552539 0.056846 5 1 0 -3.049015 -0.335383 -0.780328 6 1 0 -3.794231 1.730780 -0.753369 7 6 0 -0.598244 0.907482 -1.186750 8 1 0 -0.938042 0.348215 -2.087391 9 6 0 -1.124831 2.358637 -1.150581 10 1 0 -1.727815 2.582969 -2.037016 11 1 0 -2.335005 3.625689 0.165146 12 1 0 -0.701844 -0.868228 0.106325 13 6 0 -1.097759 2.327575 1.373422 14 1 0 -0.258417 3.057635 1.408967 15 1 0 -1.714814 2.492544 2.283495 16 6 0 -0.581654 0.894925 1.351029 17 1 0 0.531360 0.870200 1.375174 18 1 0 -0.942908 0.350429 2.250418 19 6 0 0.648678 2.605562 -2.225805 20 1 0 1.261795 1.605802 -2.363470 21 1 0 -0.281511 2.436931 -2.909975 22 8 0 0.819484 1.007173 -1.184386 23 8 0 0.044965 3.260930 -1.201352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521473 0.000000 3 C 2.424090 2.546778 0.000000 4 C 1.390361 2.417087 1.523733 0.000000 5 H 1.098014 2.207722 3.240712 2.065384 0.000000 6 H 2.062231 3.231456 2.209510 1.097635 2.196611 7 C 2.442586 1.542537 2.514115 2.845942 2.777799 8 H 2.703511 2.183279 3.295899 3.258349 2.575252 9 C 2.841345 2.503047 1.530249 2.431616 3.331263 10 H 3.247524 3.267975 2.168184 2.694861 3.441164 11 H 3.394144 3.664552 1.118065 2.204088 4.134467 12 H 2.205010 1.118020 3.664365 3.390689 2.565013 13 C 2.896341 2.502986 1.535997 2.499096 3.941749 14 H 3.910593 3.272056 2.180016 3.468351 4.908464 15 H 3.298747 3.251301 2.178027 2.773630 4.377702 16 C 2.497005 1.537950 2.493356 2.885584 3.484854 17 H 3.465342 2.179704 3.262556 3.900379 4.349563 18 H 2.767892 2.176988 3.242084 3.287057 3.753857 19 C 4.613629 3.770499 3.500438 4.493195 4.940799 20 H 4.750958 3.677866 4.174020 4.967175 4.985741 21 H 4.347246 3.833747 3.461402 4.170193 4.458721 22 O 3.714898 2.432582 3.439904 4.124188 4.114730 23 O 4.201835 3.522792 2.488122 3.773449 4.762713 6 7 8 9 10 6 H 0.000000 7 C 3.328659 0.000000 8 H 3.442225 1.113282 0.000000 9 C 2.770862 1.544168 2.225826 0.000000 10 H 2.577605 2.192291 2.370739 1.095300 0.000000 11 H 2.561970 3.497515 4.215123 2.191136 2.511067 12 H 4.129985 2.199073 2.519506 3.488752 4.190142 13 C 3.485737 2.969959 3.990062 2.524339 3.477540 14 H 4.351807 3.387682 4.475194 2.791157 3.776141 15 H 3.758564 3.975141 4.930128 3.486959 4.321476 16 C 3.930368 2.537864 3.499805 2.948821 3.955000 17 H 4.897145 2.800152 3.797495 3.367173 4.436270 18 H 4.365564 3.499032 4.337812 3.953832 4.897183 19 C 4.761591 2.349027 2.762690 2.088639 2.384087 20 H 5.307677 2.309126 2.548927 2.780979 3.162150 21 H 4.181961 2.325734 2.338891 1.952636 1.695636 22 O 4.689963 1.421231 2.082917 2.368113 3.114297 23 O 4.157099 2.439805 3.199262 1.478219 2.073817 11 12 13 14 15 11 H 0.000000 12 H 4.781837 0.000000 13 C 2.162362 3.460555 0.000000 14 H 2.486362 4.160037 1.112989 0.000000 15 H 2.481140 4.130493 1.111847 1.790312 0.000000 16 C 3.455088 2.161583 1.522942 2.187499 2.169316 17 H 4.156072 2.480504 2.185858 2.325890 2.915878 18 H 4.124757 2.477978 2.168457 2.916424 2.277189 19 C 3.957230 4.396585 4.010206 3.773429 5.092411 20 H 4.838471 4.009562 4.478036 4.318581 5.589346 21 H 3.884115 4.494310 4.361847 4.363378 5.387910 22 O 4.316093 2.738157 3.458564 3.477319 4.544799 23 O 2.768505 4.395189 2.967563 2.635742 3.978869 16 17 18 19 20 16 C 0.000000 17 H 1.113550 0.000000 18 H 1.111702 1.791558 0.000000 19 C 4.151354 3.999037 5.258835 0.000000 20 H 4.207273 3.879704 5.265419 1.180841 0.000000 21 H 4.541368 4.634426 5.605407 1.166952 1.836092 22 O 2.898986 2.579366 3.916021 1.915353 1.394357 23 O 3.536281 3.548332 4.621864 1.357748 2.360221 21 22 23 21 H 0.000000 22 O 2.496808 0.000000 23 O 1.924826 2.383189 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 1.876200 0.556615 -1.048849 2 6 0 0.891748 1.243315 -0.113874 3 6 0 0.720755 -1.294878 0.006203 4 6 0 1.781208 -0.828972 -0.983813 5 1 0 1.831661 0.917755 -2.084816 6 1 0 1.681448 -1.271365 -1.983383 7 6 0 -0.509835 0.813739 -0.593928 8 1 0 -0.685836 1.201426 -1.622577 9 6 0 -0.601869 -0.725483 -0.511598 10 1 0 -0.845467 -1.160046 -1.487045 11 1 0 0.670287 -2.409548 0.077147 12 1 0 0.988495 2.356918 -0.136183 13 6 0 1.043854 -0.742270 1.402455 14 1 0 0.256946 -1.058645 2.123169 15 1 0 2.006512 -1.168741 1.759691 16 6 0 1.146006 0.775463 1.328956 17 1 0 0.411975 1.259423 2.012312 18 1 0 2.159367 1.100675 1.650233 19 6 0 -2.594903 -0.189907 -0.190057 20 1 0 -2.775848 0.976952 -0.180882 21 1 0 -2.354691 -0.407401 -1.311115 22 8 0 -1.506310 1.311515 0.288770 23 8 0 -1.726670 -1.059408 0.387541 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9559153 1.1508756 1.0609185 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 388.5146762212 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\ps4615\Desktop\TS comp lab\Exercise 2 - exo - real\start from product\product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999839 -0.006774 -0.015626 0.005602 Ang= -2.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = 0.132041054823 A.U. after 15 cycles NFock= 14 Conv=0.40D-08 -V/T= 1.0035 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 0.004544270 0.054091233 -0.044849708 2 6 -0.002235155 -0.026449813 0.026780825 3 6 -0.017614791 0.021304007 0.028436769 4 6 0.036171343 -0.037205652 -0.045957651 5 1 -0.009381582 -0.022358232 0.025301177 6 1 -0.021051341 0.011098924 0.025523186 7 6 0.009578628 -0.025184540 0.013078151 8 1 0.001738388 0.000844554 -0.000497381 9 6 -0.039684645 0.011660286 0.026645515 10 1 -0.009030861 0.004403910 -0.008863007 11 1 -0.000685937 -0.001780410 -0.002180889 12 1 -0.001394097 0.001631842 -0.002802273 13 6 0.001244570 0.009008741 0.006400107 14 1 -0.001973676 -0.002203803 -0.000000641 15 1 0.001851499 0.001665417 -0.002363187 16 6 0.007002769 -0.007191659 0.006136626 17 1 -0.002679902 0.000197410 -0.000559126 18 1 0.002611279 -0.000045174 -0.002335135 19 6 -0.026185116 0.006570510 -0.004154425 20 1 0.039195458 0.006288181 0.000746687 21 1 0.030366124 -0.003798007 -0.021598207 22 8 -0.025229970 0.006125079 -0.021861412 23 8 0.022842746 -0.008672804 -0.001026000 ------------------------------------------------------------------- Cartesian Forces: Max 0.054091233 RMS 0.018844650 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.042952478 RMS 0.010769709 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 DE= -2.51D-01 DEPred=-2.92D-01 R= 8.62D-01 TightC=F SS= 1.41D+00 RLast= 9.63D-01 DXNew= 8.4853D-01 2.8890D+00 Trust test= 8.62D-01 RLast= 9.63D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00501 0.00761 0.00814 0.01701 0.02091 Eigenvalues --- 0.02499 0.02580 0.03084 0.03350 0.03874 Eigenvalues --- 0.04536 0.04553 0.04609 0.05034 0.05103 Eigenvalues --- 0.05203 0.05248 0.05320 0.05653 0.06585 Eigenvalues --- 0.07218 0.07680 0.07816 0.07891 0.08293 Eigenvalues --- 0.08555 0.08848 0.09163 0.09774 0.10102 Eigenvalues --- 0.11558 0.11752 0.12535 0.12672 0.14110 Eigenvalues --- 0.15916 0.16952 0.19093 0.23005 0.25838 Eigenvalues --- 0.26389 0.27434 0.27768 0.29313 0.29647 Eigenvalues --- 0.29837 0.30052 0.31088 0.31455 0.31461 Eigenvalues --- 0.31564 0.31581 0.31582 0.31582 0.31582 Eigenvalues --- 0.31582 0.31811 0.32371 0.37072 0.37158 Eigenvalues --- 0.39309 0.66687 0.88669 RFO step: Lambda=-7.78905410D-02 EMin= 5.00696286D-03 Quartic linear search produced a step of 0.37985. Iteration 1 RMS(Cart)= 0.07921378 RMS(Int)= 0.02283166 Iteration 2 RMS(Cart)= 0.03011335 RMS(Int)= 0.00567583 Iteration 3 RMS(Cart)= 0.00167644 RMS(Int)= 0.00549624 Iteration 4 RMS(Cart)= 0.00000990 RMS(Int)= 0.00549624 Iteration 5 RMS(Cart)= 0.00000017 RMS(Int)= 0.00549624 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87517 0.00395 -0.00454 0.00507 0.00224 2.87740 R2 2.62740 -0.00970 -0.08327 0.00382 -0.07566 2.55175 R3 2.07495 -0.00327 -0.01300 0.00047 -0.01253 2.06241 R4 2.91497 0.00989 0.00839 0.02671 0.03419 2.94916 R5 2.11275 -0.00206 -0.00192 -0.00573 -0.00765 2.10510 R6 2.90631 0.00414 0.00699 0.00860 0.01523 2.92154 R7 2.87944 0.00263 -0.00204 -0.00019 -0.00082 2.87862 R8 2.89175 0.00840 0.00096 0.03001 0.02988 2.92163 R9 2.11284 -0.00152 -0.00187 -0.00385 -0.00572 2.10711 R10 2.90261 0.00463 0.00580 0.01440 0.02003 2.92264 R11 2.07423 -0.00325 -0.01317 0.00086 -0.01232 2.06191 R12 2.10380 -0.00055 -0.00523 -0.00187 -0.00710 2.09670 R13 2.91805 0.02189 -0.00348 0.05304 0.04655 2.96461 R14 2.68574 0.00382 -0.02398 -0.01770 -0.04075 2.64499 R15 2.06982 0.01305 -0.02578 0.02785 0.00207 2.07189 R16 2.79343 0.02891 -0.00457 -0.02165 -0.02716 2.76627 R17 2.10325 -0.00293 -0.00414 -0.00642 -0.01055 2.09269 R18 2.10109 -0.00271 -0.00477 -0.00497 -0.00973 2.09135 R19 2.87794 0.00685 0.00052 0.03064 0.03038 2.90832 R20 2.10431 -0.00270 -0.00379 -0.00588 -0.00967 2.09464 R21 2.10081 -0.00272 -0.00486 -0.00490 -0.00976 2.09105 R22 2.23147 0.01494 0.06743 -0.00923 0.05820 2.28966 R23 2.20522 -0.01099 0.06912 -0.05511 0.01402 2.21924 R24 3.61949 0.00407 0.03749 -0.12038 -0.08234 3.53715 R25 2.56577 0.01690 0.06781 -0.06776 -0.00069 2.56508 A1 1.95718 0.00588 0.01143 0.02549 0.03575 1.99293 A2 1.98789 0.00687 0.02661 0.08008 0.08773 2.07562 A3 1.94887 0.00713 0.00786 0.09220 0.07837 2.02725 A4 1.84520 -0.00767 -0.01863 -0.02304 -0.04102 1.80418 A5 1.96200 0.00631 0.01298 0.01785 0.03011 1.99211 A6 1.90948 0.00017 0.00396 0.00730 0.01122 1.92070 A7 1.92816 0.00201 0.00537 0.02631 0.03212 1.96028 A8 1.93634 0.00278 0.00731 -0.02895 -0.02230 1.91405 A9 1.88327 -0.00343 -0.01070 -0.00041 -0.01118 1.87210 A10 1.84201 -0.00914 -0.01884 -0.02948 -0.04788 1.79413 A11 1.95787 0.00573 0.01140 0.01572 0.02661 1.98448 A12 1.91157 0.00150 0.00366 0.00834 0.01196 1.92353 A13 1.93202 0.00420 0.00536 0.03423 0.04021 1.97223 A14 1.93428 0.00111 0.00800 -0.03004 -0.02283 1.91145 A15 1.88651 -0.00332 -0.00936 0.00017 -0.00933 1.87718 A16 1.96347 0.00422 0.01509 0.01783 0.03186 1.99532 A17 1.94472 0.00745 0.00641 0.09664 0.08225 2.02697 A18 1.98799 0.00742 0.02584 0.07722 0.08433 2.07232 A19 1.91157 0.00070 0.00247 0.02245 0.02638 1.93795 A20 1.89142 -0.00465 -0.00436 0.00377 -0.00085 1.89057 A21 1.92436 0.00468 0.00464 0.00112 0.00585 1.93021 A22 1.96813 0.00387 0.01042 -0.01330 -0.00501 1.96313 A23 1.91883 0.00546 0.01018 -0.00156 0.00635 1.92518 A24 1.84857 -0.01032 -0.02366 -0.01352 -0.03556 1.81301 A25 1.91498 0.00170 -0.00077 0.01433 0.01398 1.92896 A26 1.92405 -0.00118 0.01009 0.02951 0.04112 1.96516 A27 1.94744 0.01030 0.00148 -0.02785 -0.02705 1.92039 A28 1.94041 0.00263 0.00080 -0.00219 -0.00488 1.93553 A29 1.87859 -0.01768 -0.00180 -0.02851 -0.02957 1.84902 A30 1.85755 0.00406 -0.01017 0.01272 0.00238 1.85994 A31 1.91521 -0.00006 0.00150 -0.00292 -0.00136 1.91385 A32 1.91367 -0.00118 0.00164 -0.00903 -0.00736 1.90631 A33 1.90581 0.00152 -0.00513 0.01688 0.01146 1.91727 A34 1.87032 -0.00019 -0.00191 -0.00238 -0.00434 1.86598 A35 1.94117 0.00097 0.00598 -0.00104 0.00526 1.94642 A36 1.91738 -0.00114 -0.00199 -0.00218 -0.00432 1.91307 A37 1.91490 0.00210 -0.00195 0.01332 0.01090 1.92580 A38 1.91190 -0.00145 0.00105 -0.00637 -0.00533 1.90658 A39 1.91010 -0.00046 -0.00031 -0.00597 -0.00611 1.90399 A40 1.93831 0.00178 0.00428 0.00304 0.00782 1.94612 A41 1.91636 -0.00203 -0.00164 -0.00252 -0.00437 1.91199 A42 1.87170 -0.00003 -0.00142 -0.00208 -0.00359 1.86811 A43 1.79587 -0.00249 -0.03799 0.10151 0.06093 1.85680 A44 0.81006 0.03079 0.08600 -0.00147 0.10781 0.91787 A45 2.38547 -0.00163 -0.00514 -0.02724 -0.06684 2.31863 A46 1.84343 0.00491 0.00843 -0.11880 -0.09712 1.74631 A47 1.72915 0.02846 0.15908 -0.00888 0.14719 1.87634 A48 1.60301 -0.02638 -0.08065 0.03314 -0.03644 1.56658 A49 1.53947 0.03805 0.04409 0.06818 0.11399 1.65345 A50 1.65405 0.04262 0.03863 0.07323 0.11170 1.76575 D1 -1.07118 -0.00523 -0.00704 0.00398 -0.00460 -1.07578 D2 3.10694 -0.00634 -0.00938 -0.02352 -0.03392 3.07302 D3 1.01502 -0.00619 -0.00680 -0.03943 -0.04764 0.96737 D4 1.16345 0.01581 0.03225 0.22401 0.25923 1.42268 D5 -0.94161 0.01471 0.02990 0.19652 0.22991 -0.71170 D6 -3.03354 0.01486 0.03248 0.18061 0.21619 -2.81735 D7 -0.00195 -0.00030 -0.00075 0.00233 0.00169 -0.00027 D8 2.25510 0.01985 0.04929 0.20631 0.25870 2.51380 D9 -2.25709 -0.02074 -0.05014 -0.20726 -0.26018 -2.51727 D10 -0.00004 -0.00059 -0.00010 -0.00327 -0.00317 -0.00321 D11 -1.11554 -0.00348 -0.01208 -0.02701 -0.03679 -1.15233 D12 1.03807 -0.00125 -0.00047 -0.02683 -0.02658 1.01149 D13 3.05398 -0.01370 -0.02894 -0.04026 -0.06635 2.98763 D14 1.01144 0.00055 -0.00466 -0.00480 -0.00826 1.00318 D15 -3.11813 0.00278 0.00695 -0.00462 0.00195 -3.11618 D16 -1.10223 -0.00967 -0.02152 -0.01805 -0.03782 -1.14005 D17 3.09924 -0.00063 -0.00986 -0.00688 -0.01621 3.08303 D18 -1.03033 0.00160 0.00175 -0.00670 -0.00601 -1.03633 D19 0.98558 -0.01085 -0.02672 -0.02013 -0.04577 0.93980 D20 -0.98779 0.00810 0.01606 0.04277 0.05881 -0.92899 D21 -3.11980 0.00547 0.01133 0.03453 0.04547 -3.07433 D22 1.11594 0.00662 0.01262 0.04421 0.05634 1.17227 D23 1.04133 0.00046 0.00004 0.00224 0.00313 1.04446 D24 -1.09068 -0.00216 -0.00469 -0.00600 -0.01020 -1.10088 D25 -3.13813 -0.00102 -0.00340 0.00368 0.00066 -3.13747 D26 -3.12741 0.00243 0.00437 0.01676 0.02200 -3.10541 D27 1.02377 -0.00020 -0.00037 0.00852 0.00866 1.03243 D28 -1.02368 0.00094 0.00093 0.01820 0.01953 -1.00415 D29 1.06649 0.00329 0.00728 -0.00876 -0.00005 1.06644 D30 -1.16799 -0.01734 -0.03240 -0.22714 -0.26225 -1.43024 D31 -3.11131 0.00582 0.00857 0.02300 0.03260 -3.07871 D32 0.93740 -0.01482 -0.03111 -0.19537 -0.22959 0.70780 D33 -1.01656 0.00635 0.00651 0.03899 0.04689 -0.96967 D34 3.03215 -0.01428 -0.03317 -0.17938 -0.21531 2.81684 D35 -1.02434 -0.00044 0.00648 0.00401 0.00929 -1.01504 D36 1.11830 0.00322 0.01352 0.03043 0.04190 1.16020 D37 -3.10478 0.01399 0.00829 0.04780 0.05374 -3.05103 D38 3.13665 -0.00408 0.00115 -0.01596 -0.01478 3.12187 D39 -1.00390 -0.00042 0.00818 0.01046 0.01783 -0.98606 D40 1.05621 0.01034 0.00295 0.02782 0.02967 1.08588 D41 1.04361 -0.00341 0.00422 -0.01897 -0.01394 1.02966 D42 -3.09694 0.00025 0.01125 0.00746 0.01867 -3.07827 D43 -1.03683 0.01102 0.00602 0.02482 0.03051 -1.00633 D44 3.11610 -0.00583 -0.01209 -0.03374 -0.04550 3.07059 D45 -1.11729 -0.00679 -0.01256 -0.04367 -0.05584 -1.17312 D46 0.98427 -0.00798 -0.01718 -0.04144 -0.05862 0.92566 D47 1.09081 0.00375 0.00395 0.01461 0.01823 1.10904 D48 3.14061 0.00279 0.00348 0.00468 0.00789 -3.13468 D49 -1.04102 0.00161 -0.00114 0.00691 0.00511 -1.03590 D50 -1.02922 0.00002 -0.00167 -0.00925 -0.01125 -1.04047 D51 1.02058 -0.00094 -0.00214 -0.01918 -0.02158 0.99900 D52 3.12214 -0.00212 -0.00676 -0.01695 -0.02436 3.09778 D53 -0.00563 0.00070 -0.00253 0.01293 0.01075 0.00512 D54 -2.13855 -0.00073 -0.01521 -0.03268 -0.04838 -2.18694 D55 2.11663 0.00336 -0.00229 -0.03003 -0.03176 2.08487 D56 2.11351 0.00086 0.00426 0.03530 0.04027 2.15379 D57 -0.01941 -0.00057 -0.00842 -0.01032 -0.01886 -0.03827 D58 -2.04742 0.00351 0.00449 -0.00766 -0.00224 -2.04965 D59 -2.07033 0.00306 0.00771 0.01690 0.02276 -2.04758 D60 2.07993 0.00162 -0.00497 -0.02871 -0.03638 2.04355 D61 0.05192 0.00571 0.00795 -0.02606 -0.01975 0.03217 D62 -2.64264 0.00299 -0.01525 0.05139 0.04347 -2.59916 D63 1.53122 -0.00442 -0.02739 0.02373 0.00216 1.53338 D64 -0.59996 -0.00590 -0.03169 0.04884 0.02578 -0.57417 D65 2.92162 -0.00802 0.02623 -0.05766 -0.03973 2.88189 D66 0.81971 -0.00490 0.02744 -0.04017 -0.02321 0.79650 D67 -1.26197 -0.00100 0.03301 -0.02964 -0.00388 -1.26585 D68 0.00028 0.00076 -0.00075 0.00250 0.00179 0.00206 D69 2.11647 0.00150 0.00205 0.00538 0.00766 2.12413 D70 -2.09965 0.00128 0.00191 0.00309 0.00526 -2.09439 D71 -2.11585 -0.00080 -0.00311 -0.00442 -0.00770 -2.12355 D72 0.00034 -0.00006 -0.00031 -0.00154 -0.00183 -0.00148 D73 2.06741 -0.00028 -0.00045 -0.00382 -0.00422 2.06319 D74 2.09956 -0.00044 -0.00321 0.00057 -0.00282 2.09674 D75 -2.06743 0.00030 -0.00041 0.00345 0.00305 -2.06438 D76 -0.00037 0.00008 -0.00055 0.00116 0.00065 0.00029 D77 -2.21841 -0.04191 -0.09317 -0.32438 -0.39936 -2.61778 D78 -0.59379 -0.04295 -0.15344 -0.07120 -0.22616 -0.81995 D79 1.15071 -0.02054 -0.00704 -0.08058 -0.09018 1.06053 D80 -1.33099 -0.01299 -0.07679 -0.20968 -0.28796 -1.61895 D81 0.76193 0.01902 0.04565 -0.07450 -0.04019 0.72174 D82 -1.09055 0.01640 0.01430 0.04107 0.05870 -1.03184 Item Value Threshold Converged? Maximum Force 0.042952 0.000450 NO RMS Force 0.010770 0.000300 NO Maximum Displacement 0.618971 0.001800 NO RMS Displacement 0.102561 0.001200 NO Predicted change in Energy=-6.758225D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.628478 0.268101 0.014434 2 6 0 -1.111537 0.147882 0.068475 3 6 0 -1.990183 2.596023 0.122398 4 6 0 -3.084074 1.538943 0.042253 5 1 0 -3.191653 -0.431351 -0.605822 6 1 0 -3.969817 1.745313 -0.560581 7 6 0 -0.644703 0.885542 -1.225158 8 1 0 -0.973900 0.341733 -2.134523 9 6 0 -1.187016 2.356836 -1.176838 10 1 0 -1.765301 2.590303 -2.078593 11 1 0 -2.378821 3.637557 0.208858 12 1 0 -0.739029 -0.900923 0.115132 13 6 0 -1.082386 2.333730 1.346760 14 1 0 -0.248492 3.062358 1.355087 15 1 0 -1.663903 2.499343 2.273683 16 6 0 -0.565530 0.884487 1.313239 17 1 0 0.542260 0.848325 1.302340 18 1 0 -0.898320 0.351540 2.224085 19 6 0 0.720766 2.644455 -2.193117 20 1 0 1.589340 1.799680 -2.192571 21 1 0 -0.023182 2.354192 -3.054181 22 8 0 0.746364 1.040432 -1.228747 23 8 0 -0.006196 3.221618 -1.202716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522657 0.000000 3 C 2.416257 2.601600 0.000000 4 C 1.350326 2.413844 1.523300 0.000000 5 H 1.091383 2.262095 3.337489 2.076928 0.000000 6 H 2.076533 3.334256 2.260337 1.091118 2.312023 7 C 2.419336 1.560628 2.559681 2.825561 2.933383 8 H 2.713128 2.215789 3.347887 3.259524 2.802323 9 C 2.803525 2.536923 1.546060 2.398742 3.481180 10 H 3.243217 3.317036 2.212457 2.709706 3.651564 11 H 3.384282 3.715312 1.115037 2.220207 4.228523 12 H 2.224135 1.113971 3.714037 3.384892 2.599161 13 C 2.903845 2.532349 1.546594 2.517972 3.988390 14 H 3.907628 3.300665 2.184142 3.476328 4.971254 15 H 3.318592 3.270691 2.178035 2.813990 4.383439 16 C 2.514474 1.546010 2.525291 2.895994 3.508667 17 H 3.471159 2.179010 3.295448 3.900650 4.384149 18 H 2.807662 2.175682 3.262968 3.308752 3.725677 19 C 4.662378 3.834710 3.565557 4.549268 5.223706 20 H 5.000659 3.890436 4.336614 5.186831 5.509370 21 H 4.533844 3.975336 3.744092 4.429627 4.877798 22 O 3.678525 2.435410 3.425513 4.066473 4.249959 23 O 4.132926 3.505076 2.466475 3.722187 4.883400 6 7 8 9 10 6 H 0.000000 7 C 3.498179 0.000000 8 H 3.663721 1.109524 0.000000 9 C 2.915084 1.568803 2.241254 0.000000 10 H 2.806824 2.211402 2.384431 1.096396 0.000000 11 H 2.589187 3.554877 4.281085 2.231770 2.589513 12 H 4.230502 2.235337 2.580757 3.533111 4.249038 13 C 3.510191 2.983886 4.012374 2.525871 3.502177 14 H 4.387785 3.398996 4.483904 2.790920 3.783346 15 H 3.730799 3.985600 4.956174 3.486234 4.354408 16 C 3.980125 2.539631 3.514030 2.958807 3.981681 17 H 4.963256 2.792581 3.790435 3.378213 4.448599 18 H 4.373908 3.499536 4.359273 3.958640 4.927144 19 C 5.047296 2.428008 2.859695 2.180637 2.489292 20 H 5.794012 2.600477 2.949437 3.008369 3.448433 21 H 4.707940 2.426633 2.408241 2.208831 2.010597 22 O 4.815149 1.399668 2.065894 2.339566 3.071286 23 O 4.278096 2.421868 3.177806 1.463849 2.064018 11 12 13 14 15 11 H 0.000000 12 H 4.826541 0.000000 13 C 2.162297 3.478187 0.000000 14 H 2.486564 4.181592 1.107406 0.000000 15 H 2.463766 4.132377 1.106696 1.778818 0.000000 16 C 3.476647 2.157139 1.539016 2.201224 2.176381 17 H 4.184284 2.472050 2.201790 2.351598 2.921733 18 H 4.129277 2.457991 2.175467 2.919926 2.280709 19 C 4.045142 4.475346 3.984800 3.701872 5.065571 20 H 4.989083 4.247358 4.466564 4.190210 5.569609 21 H 4.224155 4.599213 4.526656 4.471455 5.576663 22 O 4.310283 2.789491 3.413236 3.428428 4.494977 23 O 2.791934 4.389660 2.906262 2.574185 3.918549 16 17 18 19 20 16 C 0.000000 17 H 1.108434 0.000000 18 H 1.106536 1.780921 0.000000 19 C 4.128750 3.933976 5.233600 0.000000 20 H 4.215654 3.770392 5.271850 1.211638 0.000000 21 H 4.639884 4.643989 5.712842 1.174369 1.910519 22 O 2.864799 2.546559 3.886078 1.871779 1.488631 23 O 3.479233 3.494085 4.558091 1.357381 2.355303 21 22 23 21 H 0.000000 22 O 2.377052 0.000000 23 O 2.044661 2.307508 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 1.888650 0.555916 -1.001575 2 6 0 0.904678 1.275699 -0.089327 3 6 0 0.746337 -1.319295 0.006891 4 6 0 1.805986 -0.790945 -0.951457 5 1 0 2.116627 0.987889 -1.977558 6 1 0 1.971998 -1.318030 -1.892287 7 6 0 -0.487233 0.829390 -0.636092 8 1 0 -0.657714 1.222310 -1.659612 9 6 0 -0.562316 -0.736403 -0.574457 10 1 0 -0.809964 -1.155044 -1.557052 11 1 0 0.729756 -2.431256 0.087979 12 1 0 1.019656 2.383673 -0.079116 13 6 0 0.979064 -0.751477 1.426530 14 1 0 0.163076 -1.081996 2.098295 15 1 0 1.920295 -1.166160 1.835061 16 6 0 1.074069 0.783426 1.366394 17 1 0 0.306442 1.263410 2.005918 18 1 0 2.061428 1.108426 1.745760 19 6 0 -2.634506 -0.198838 -0.159451 20 1 0 -2.961976 0.923932 0.157121 21 1 0 -2.568402 -0.206510 -1.331932 22 8 0 -1.510622 1.248600 0.221816 23 8 0 -1.686827 -1.050537 0.308520 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9601930 1.1454385 1.0579527 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 387.5638267681 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\ps4615\Desktop\TS comp lab\Exercise 2 - exo - real\start from product\product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999904 -0.004866 0.012429 -0.003600 Ang= -1.58 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = 0.580406929904E-01 A.U. after 14 cycles NFock= 13 Conv=0.74D-08 -V/T= 1.0016 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 0.008954759 0.011272401 -0.030637555 2 6 -0.002083005 -0.008440171 0.013698308 3 6 -0.005421446 0.007395582 0.014731046 4 6 0.012298199 -0.002291731 -0.030865051 5 1 -0.000495623 -0.014550349 0.020632651 6 1 -0.009285529 0.010224317 0.021151226 7 6 0.004062460 -0.009928808 0.012240407 8 1 0.000428380 0.000289047 0.000721111 9 6 -0.028916817 0.004565789 0.010735003 10 1 -0.007569886 0.002890048 -0.003838009 11 1 -0.000638509 -0.003219785 -0.004999380 12 1 -0.002778709 0.002072646 -0.005370432 13 6 -0.001390764 -0.000932437 0.001275471 14 1 -0.000020540 -0.001902555 -0.000916192 15 1 0.000687241 0.001127944 -0.000680980 16 6 -0.001137862 -0.000694495 0.001922340 17 1 -0.001117893 0.001626491 -0.001127446 18 1 0.001406490 -0.000378517 -0.000557801 19 6 -0.022519328 -0.063764618 -0.000382766 20 1 0.012367843 0.041237669 0.000683005 21 1 0.028536128 0.010637042 0.008835668 22 8 -0.010354668 0.004690185 -0.021024689 23 8 0.024989080 0.008074307 -0.006225935 ------------------------------------------------------------------- Cartesian Forces: Max 0.063764618 RMS 0.014369191 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030906539 RMS 0.007025724 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= -7.40D-02 DEPred=-6.76D-02 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 9.91D-01 DXNew= 1.4270D+00 2.9728D+00 Trust test= 1.09D+00 RLast= 9.91D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00500 0.00686 0.00799 0.01437 0.01668 Eigenvalues --- 0.02050 0.02213 0.02887 0.03334 0.03835 Eigenvalues --- 0.04232 0.04416 0.04503 0.04566 0.05102 Eigenvalues --- 0.05157 0.05199 0.05226 0.05779 0.06786 Eigenvalues --- 0.07460 0.07750 0.07938 0.08010 0.08403 Eigenvalues --- 0.08514 0.08987 0.09912 0.10404 0.11234 Eigenvalues --- 0.11629 0.12240 0.12406 0.13623 0.13816 Eigenvalues --- 0.16161 0.16781 0.19103 0.22943 0.25689 Eigenvalues --- 0.26543 0.26991 0.27376 0.27724 0.29599 Eigenvalues --- 0.29825 0.30436 0.30472 0.31406 0.31462 Eigenvalues --- 0.31519 0.31581 0.31582 0.31582 0.31582 Eigenvalues --- 0.31590 0.31611 0.32495 0.36208 0.37576 Eigenvalues --- 0.42088 0.63835 0.79431 RFO step: Lambda=-9.22474832D-02 EMin= 5.00231218D-03 Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.11840857 RMS(Int)= 0.11853765 Iteration 2 RMS(Cart)= 0.06820446 RMS(Int)= 0.06448655 Iteration 3 RMS(Cart)= 0.04201203 RMS(Int)= 0.04128114 Iteration 4 RMS(Cart)= 0.01573028 RMS(Int)= 0.03729581 Iteration 5 RMS(Cart)= 0.00578736 RMS(Int)= 0.03690482 Iteration 6 RMS(Cart)= 0.00231614 RMS(Int)= 0.03686455 Iteration 7 RMS(Cart)= 0.00169321 RMS(Int)= 0.03688758 Iteration 8 RMS(Cart)= 0.00093597 RMS(Int)= 0.03692236 Iteration 9 RMS(Cart)= 0.00035594 RMS(Int)= 0.03694203 Iteration 10 RMS(Cart)= 0.00015675 RMS(Int)= 0.03695148 Iteration 11 RMS(Cart)= 0.00006849 RMS(Int)= 0.03695577 Iteration 12 RMS(Cart)= 0.00002997 RMS(Int)= 0.03695768 Iteration 13 RMS(Cart)= 0.00001311 RMS(Int)= 0.03695852 Iteration 14 RMS(Cart)= 0.00000573 RMS(Int)= 0.03695888 Iteration 15 RMS(Cart)= 0.00000251 RMS(Int)= 0.03695905 Iteration 16 RMS(Cart)= 0.00000110 RMS(Int)= 0.03695912 Iteration 17 RMS(Cart)= 0.00000048 RMS(Int)= 0.03695915 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87740 -0.00255 0.00448 -0.03065 -0.01214 2.86526 R2 2.55175 0.01233 -0.15131 0.11719 -0.00978 2.54197 R3 2.06241 -0.00215 -0.02506 0.00044 -0.02463 2.03779 R4 2.94916 0.00023 0.06838 -0.03980 0.02033 2.96949 R5 2.10510 -0.00311 -0.01531 -0.01013 -0.02543 2.07967 R6 2.92154 -0.00077 0.03046 -0.02126 0.00463 2.92616 R7 2.87862 -0.00281 -0.00164 -0.02655 -0.02059 2.85803 R8 2.92163 -0.00132 0.05975 -0.04208 0.01279 2.93442 R9 2.10711 -0.00317 -0.01145 -0.01261 -0.02406 2.08306 R10 2.92264 -0.00102 0.04005 -0.02417 0.01664 2.93928 R11 2.06191 -0.00221 -0.02463 -0.00004 -0.02467 2.03724 R12 2.09670 -0.00086 -0.01420 -0.00263 -0.01683 2.07986 R13 2.96461 0.01047 0.09311 -0.02034 0.07062 3.03523 R14 2.64499 0.00583 -0.08150 0.02010 -0.02576 2.61923 R15 2.07189 0.00776 0.00414 -0.00323 0.00091 2.07279 R16 2.76627 0.02164 -0.05431 0.01172 -0.07182 2.69446 R17 2.09269 -0.00127 -0.02110 0.00397 -0.01714 2.07556 R18 2.09135 -0.00076 -0.01947 0.00612 -0.01335 2.07800 R19 2.90832 -0.00227 0.06075 -0.03977 0.01579 2.92410 R20 2.09464 -0.00116 -0.01934 0.00371 -0.01563 2.07900 R21 2.09105 -0.00070 -0.01952 0.00649 -0.01304 2.07801 R22 2.28966 -0.01989 0.11640 -0.15628 -0.03988 2.24978 R23 2.21924 -0.02718 0.02803 -0.10580 -0.07777 2.14147 R24 3.53715 -0.00553 -0.16469 -0.08704 -0.26558 3.27157 R25 2.56508 0.00229 -0.00139 -0.03631 -0.04619 2.51889 A1 1.99293 0.00057 0.07150 -0.02102 0.04378 2.03671 A2 2.07562 -0.00138 0.17547 -0.02305 0.03165 2.10727 A3 2.02725 0.00767 0.15675 0.07440 0.11101 2.13826 A4 1.80418 -0.00012 -0.08205 0.04314 -0.03096 1.77322 A5 1.99211 0.00066 0.06022 -0.02824 0.02463 2.01674 A6 1.92070 -0.00035 0.02244 -0.01060 0.01056 1.93125 A7 1.96028 0.00029 0.06424 -0.01684 0.04344 2.00372 A8 1.91405 -0.00120 -0.04460 -0.01756 -0.06307 1.85098 A9 1.87210 0.00058 -0.02235 0.02846 0.00858 1.88068 A10 1.79413 -0.00122 -0.09577 0.04044 -0.04807 1.74606 A11 1.98448 0.00084 0.05322 -0.02137 0.02775 2.01223 A12 1.92353 0.00029 0.02392 -0.01287 0.00831 1.93184 A13 1.97223 0.00165 0.08041 -0.01692 0.05857 2.03080 A14 1.91145 -0.00206 -0.04566 -0.01496 -0.05989 1.85156 A15 1.87718 0.00033 -0.01866 0.02422 0.00614 1.88332 A16 1.99532 -0.00083 0.06372 -0.02376 0.02994 2.02526 A17 2.02697 0.00819 0.16449 0.07557 0.12588 2.15285 A18 2.07232 -0.00073 0.16866 -0.02125 0.03144 2.10376 A19 1.93795 0.00066 0.05275 -0.00228 0.05499 1.99293 A20 1.89057 -0.00218 -0.00169 0.00408 0.00255 1.89312 A21 1.93021 0.00094 0.01170 -0.01850 -0.00515 1.92506 A22 1.96313 0.00115 -0.01001 -0.01001 -0.03198 1.93115 A23 1.92518 0.00232 0.01270 -0.00938 -0.00941 1.91577 A24 1.81301 -0.00315 -0.07112 0.03802 -0.01749 1.79553 A25 1.92896 0.00196 0.02796 0.00450 0.02816 1.95712 A26 1.96516 -0.00118 0.08223 -0.00612 0.07738 2.04254 A27 1.92039 0.00381 -0.05410 -0.02798 -0.08301 1.83737 A28 1.93553 0.00128 -0.00976 0.00611 -0.00491 1.93062 A29 1.84902 -0.00954 -0.05914 0.01112 -0.06102 1.78800 A30 1.85994 0.00324 0.00476 0.01305 0.02615 1.88608 A31 1.91385 -0.00046 -0.00272 -0.00495 -0.00780 1.90605 A32 1.90631 -0.00097 -0.01473 0.00317 -0.01243 1.89388 A33 1.91727 0.00240 0.02292 0.00886 0.03290 1.95017 A34 1.86598 0.00049 -0.00868 0.00515 -0.00348 1.86250 A35 1.94642 -0.00137 0.01051 -0.02062 -0.01180 1.93462 A36 1.91307 -0.00017 -0.00863 0.00863 0.00105 1.91412 A37 1.92580 0.00209 0.02180 0.00264 0.01977 1.94557 A38 1.90658 -0.00096 -0.01065 -0.00118 -0.01092 1.89566 A39 1.90399 -0.00025 -0.01222 0.00569 -0.00490 1.89909 A40 1.94612 -0.00078 0.01563 -0.02091 -0.00391 1.94221 A41 1.91199 -0.00063 -0.00875 0.00938 0.00206 1.91405 A42 1.86811 0.00047 -0.00717 0.00492 -0.00309 1.86502 A43 1.85680 0.00515 0.12186 0.10350 0.21588 2.07269 A44 0.91787 0.03091 0.21562 0.16080 0.54146 1.45933 A45 2.31863 0.00926 -0.13367 0.11109 -0.27470 2.04393 A46 1.74631 0.00485 -0.19423 0.00446 -0.18361 1.56270 A47 1.87634 0.01220 0.29438 0.00963 0.28670 2.16303 A48 1.56658 -0.00575 -0.07287 0.09890 0.04082 1.60739 A49 1.65345 0.01679 0.22797 -0.06181 0.13934 1.79279 A50 1.76575 0.01744 0.22340 -0.07508 0.14575 1.91150 D1 -1.07578 -0.00119 -0.00920 0.02097 0.00894 -1.06684 D2 3.07302 -0.00184 -0.06784 0.02832 -0.03739 3.03563 D3 0.96737 -0.00279 -0.09529 0.01876 -0.07465 0.89272 D4 1.42268 0.01201 0.51847 0.09422 0.60661 2.02929 D5 -0.71170 0.01136 0.45983 0.10158 0.56027 -0.15143 D6 -2.81735 0.01040 0.43238 0.09202 0.52301 -2.29434 D7 -0.00027 -0.00010 0.00337 0.00122 0.00609 0.00582 D8 2.51380 0.00920 0.51741 0.03706 0.57875 3.09255 D9 -2.51727 -0.00953 -0.52036 -0.03373 -0.57216 -3.08943 D10 -0.00321 -0.00023 -0.00633 0.00211 0.00051 -0.00270 D11 -1.15233 -0.00061 -0.07358 0.00710 -0.05522 -1.20755 D12 1.01149 -0.00023 -0.05316 -0.00419 -0.05685 0.95464 D13 2.98763 -0.00469 -0.13269 0.03361 -0.07885 2.90878 D14 1.00318 0.00028 -0.01653 -0.00860 -0.02132 0.98185 D15 -3.11618 0.00067 0.00389 -0.01989 -0.02295 -3.13914 D16 -1.14005 -0.00379 -0.07564 0.01791 -0.04495 -1.18500 D17 3.08303 0.00039 -0.03243 0.00462 -0.02681 3.05622 D18 -1.03633 0.00078 -0.01201 -0.00667 -0.02844 -1.06477 D19 0.93980 -0.00368 -0.09154 0.03113 -0.05044 0.88937 D20 -0.92899 0.00145 0.11761 -0.03351 0.07782 -0.85116 D21 -3.07433 0.00169 0.09094 -0.00827 0.07716 -2.99717 D22 1.17227 0.00181 0.11267 -0.01671 0.08959 1.26186 D23 1.04446 0.00046 0.00626 0.00266 0.01363 1.05809 D24 -1.10088 0.00070 -0.02041 0.02790 0.01296 -1.08792 D25 -3.13747 0.00082 0.00132 0.01945 0.02539 -3.11208 D26 -3.10541 0.00046 0.04400 -0.01064 0.03409 -3.07132 D27 1.03243 0.00071 0.01733 0.01460 0.03342 1.06586 D28 -1.00415 0.00082 0.03906 0.00616 0.04586 -0.95830 D29 1.06644 0.00006 -0.00011 -0.02008 -0.01457 1.05187 D30 -1.43024 -0.01291 -0.52450 -0.09391 -0.60628 -2.03652 D31 -3.07871 0.00172 0.06521 -0.02559 0.03978 -3.03893 D32 0.70780 -0.01124 -0.45918 -0.09941 -0.55193 0.15587 D33 -0.96967 0.00295 0.09378 -0.01847 0.07425 -0.89542 D34 2.81684 -0.01002 -0.43062 -0.09229 -0.51746 2.29938 D35 -1.01504 -0.00142 0.01859 -0.00561 -0.00137 -1.01641 D36 1.16020 0.00088 0.08380 0.00131 0.08122 1.24142 D37 -3.05103 0.00678 0.10748 -0.00505 0.10386 -2.94717 D38 3.12187 -0.00255 -0.02955 0.00319 -0.03477 3.08710 D39 -0.98606 -0.00024 0.03567 0.01011 0.04781 -0.93825 D40 1.08588 0.00565 0.05935 0.00375 0.07046 1.15634 D41 1.02966 -0.00261 -0.02788 -0.00609 -0.03694 0.99272 D42 -3.07827 -0.00031 0.03733 0.00083 0.04564 -3.03263 D43 -1.00633 0.00558 0.06101 -0.00553 0.06828 -0.93804 D44 3.07059 -0.00190 -0.09101 0.00989 -0.07500 2.99560 D45 -1.17312 -0.00213 -0.11168 0.01511 -0.09051 -1.26363 D46 0.92566 -0.00146 -0.11724 0.03312 -0.07674 0.84891 D47 1.10904 0.00052 0.03645 -0.02330 0.00806 1.11710 D48 -3.13468 0.00029 0.01578 -0.01809 -0.00745 3.14105 D49 -1.03590 0.00096 0.01023 -0.00008 0.00632 -1.02959 D50 -1.04047 -0.00045 -0.02249 -0.00875 -0.03041 -1.07088 D51 0.99900 -0.00068 -0.04316 -0.00353 -0.04593 0.95307 D52 3.09778 -0.00001 -0.04872 0.01448 -0.03216 3.06562 D53 0.00512 0.00087 0.02150 0.00719 0.03674 0.04186 D54 -2.18694 0.00002 -0.09677 0.00733 -0.08593 -2.27287 D55 2.08487 0.00087 -0.06352 -0.01728 -0.08133 2.00354 D56 2.15379 0.00093 0.08054 0.00054 0.08677 2.24056 D57 -0.03827 0.00008 -0.03772 0.00067 -0.03590 -0.07418 D58 -2.04965 0.00093 -0.00448 -0.02394 -0.03130 -2.08095 D59 -2.04758 0.00237 0.04551 0.00743 0.05018 -1.99740 D60 2.04355 0.00152 -0.07275 0.00757 -0.07250 1.97106 D61 0.03217 0.00237 -0.03950 -0.01704 -0.06789 -0.03572 D62 -2.59916 0.00378 0.08695 0.01198 0.12326 -2.47590 D63 1.53338 0.00070 0.00433 0.03410 0.06323 1.59661 D64 -0.57417 -0.00001 0.05157 0.02873 0.11467 -0.45950 D65 2.88189 -0.00759 -0.07946 -0.03610 -0.11951 2.76238 D66 0.79650 -0.00643 -0.04642 -0.03296 -0.08320 0.71330 D67 -1.26585 -0.00479 -0.00776 -0.05175 -0.05981 -1.32566 D68 0.00206 0.00045 0.00357 -0.00012 0.00379 0.00586 D69 2.12413 0.00015 0.01532 -0.01397 0.00089 2.12502 D70 -2.09439 -0.00015 0.01052 -0.01476 -0.00403 -2.09842 D71 -2.12355 0.00030 -0.01540 0.01385 -0.00094 -2.12449 D72 -0.00148 0.00000 -0.00365 0.00000 -0.00385 -0.00533 D73 2.06319 -0.00030 -0.00845 -0.00079 -0.00877 2.05442 D74 2.09674 0.00064 -0.00564 0.01465 0.00987 2.10661 D75 -2.06438 0.00034 0.00611 0.00080 0.00696 -2.05742 D76 0.00029 0.00005 0.00131 0.00002 0.00204 0.00233 D77 -2.61778 -0.02415 -0.79873 -0.15074 -0.76268 2.90273 D78 -0.81995 -0.02111 -0.45232 -0.02291 -0.48334 -1.30329 D79 1.06053 -0.00952 -0.18037 0.00540 -0.20067 0.85986 D80 -1.61895 -0.02946 -0.57591 -0.33397 -0.76639 -2.38534 D81 0.72174 0.01226 -0.08038 0.02789 -0.05712 0.66462 D82 -1.03184 0.00835 0.11740 -0.00896 0.11079 -0.92105 Item Value Threshold Converged? Maximum Force 0.030907 0.000450 NO RMS Force 0.007026 0.000300 NO Maximum Displacement 1.323467 0.001800 NO RMS Displacement 0.229455 0.001200 NO Predicted change in Energy=-7.142753D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.687441 0.284396 -0.036386 2 6 0 -1.185419 0.079148 -0.008860 3 6 0 -2.055161 2.623898 0.063051 4 6 0 -3.124425 1.555965 0.003446 5 1 0 -3.356976 -0.555986 -0.127612 6 1 0 -4.166318 1.826683 -0.054776 7 6 0 -0.740539 0.825436 -1.318211 8 1 0 -1.052701 0.327931 -2.249017 9 6 0 -1.303458 2.328732 -1.263256 10 1 0 -1.821229 2.581617 -2.196583 11 1 0 -2.424962 3.653615 0.197246 12 1 0 -0.850492 -0.966701 0.062926 13 6 0 -1.044202 2.325958 1.206932 14 1 0 -0.200714 3.025754 1.135091 15 1 0 -1.537907 2.523503 2.169438 16 6 0 -0.548873 0.860563 1.166691 17 1 0 0.545847 0.811656 1.068962 18 1 0 -0.807747 0.356396 2.109031 19 6 0 0.803532 2.585074 -2.021395 20 1 0 1.918485 2.500029 -1.612712 21 1 0 0.561351 2.150025 -3.039364 22 8 0 0.633146 1.010001 -1.323320 23 8 0 -0.107590 3.102426 -1.197426 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516231 0.000000 3 C 2.425477 2.690237 0.000000 4 C 1.345150 2.437392 1.512402 0.000000 5 H 1.078351 2.265648 3.441329 2.128754 0.000000 6 H 2.136835 3.455683 2.259738 1.078063 2.517430 7 C 2.392954 1.571389 2.621179 2.821943 3.189294 8 H 2.751365 2.257834 3.409113 3.297529 3.254436 9 C 2.756798 2.578385 1.552827 2.348963 3.718633 10 H 3.270169 3.384189 2.272104 2.755070 4.060014 11 H 3.387494 3.788899 1.102306 2.219672 4.323763 12 H 2.224745 1.100514 3.787299 3.396785 2.547048 13 C 2.900699 2.558563 1.555401 2.523608 3.928809 14 H 3.882166 3.310703 2.179388 3.462512 4.938145 15 H 3.346744 3.293038 2.171290 2.853891 4.250731 16 C 2.520483 1.548458 2.568321 2.910359 3.401070 17 H 3.457449 2.166922 3.325857 3.893613 4.305144 18 H 2.853287 2.169093 3.299036 3.352528 3.511920 19 C 4.628205 3.779668 3.538156 4.537389 5.546396 20 H 5.348681 4.250556 4.314324 5.379049 6.274969 21 H 4.801365 4.064934 4.086033 4.816279 5.581584 22 O 3.634420 2.429295 3.428365 4.022155 4.450069 23 O 3.993112 3.422662 2.368718 3.596517 5.008692 6 7 8 9 10 6 H 0.000000 7 C 3.786123 0.000000 8 H 4.093356 1.100617 0.000000 9 C 3.147769 1.606175 2.244506 0.000000 10 H 3.264461 2.241339 2.381698 1.096876 0.000000 11 H 2.536438 3.623877 4.350572 2.268514 2.691485 12 H 4.337229 2.265256 2.657451 3.581036 4.317207 13 C 3.404231 2.952985 3.991963 2.483758 3.500435 14 H 4.310402 3.339386 4.410932 2.730193 3.731405 15 H 3.513009 3.960167 4.957692 3.446200 4.375590 16 C 3.938436 2.492530 3.493509 2.937612 3.986544 17 H 4.949502 2.711746 3.714610 3.340762 4.404497 18 H 4.257206 3.459841 4.365019 3.938040 4.951471 19 C 5.398348 2.444371 2.931230 2.253862 2.630603 20 H 6.317071 3.156168 3.735082 3.245362 3.785898 21 H 5.600283 2.532157 2.559265 2.581474 2.563833 22 O 5.031007 1.386038 2.040641 2.343735 3.042454 23 O 4.405275 2.366410 3.113985 1.425846 2.050882 11 12 13 14 15 11 H 0.000000 12 H 4.883064 0.000000 13 C 2.165326 3.491114 0.000000 14 H 2.494202 4.184668 1.098338 0.000000 15 H 2.439992 4.134182 1.099630 1.763579 0.000000 16 C 3.501524 2.155961 1.547369 2.193231 2.179233 17 H 4.202657 2.474757 2.200091 2.337511 2.912645 18 H 4.140284 2.436997 2.179190 2.905601 2.287605 19 C 4.060458 4.437938 3.728721 3.341574 4.800959 20 H 4.844816 4.742701 4.093679 3.509675 5.123656 21 H 4.653439 4.618602 4.543103 4.332865 5.628320 22 O 4.318893 2.833763 3.308687 3.286695 4.382182 23 O 2.760278 4.324140 2.694640 2.335635 3.703611 16 17 18 19 20 16 C 0.000000 17 H 1.100162 0.000000 18 H 1.099638 1.766698 0.000000 19 C 3.868699 3.572355 4.962222 0.000000 20 H 4.062116 3.453420 5.087128 1.190535 0.000000 21 H 4.537203 4.320857 5.621165 1.133217 1.999912 22 O 2.760372 2.402077 3.779471 1.731241 1.988976 23 O 3.287816 3.288027 4.354717 1.332937 2.154141 21 22 23 21 H 0.000000 22 O 2.061460 0.000000 23 O 2.178826 2.223237 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 1.939598 0.601593 -0.842775 2 6 0 0.893390 1.330124 -0.022015 3 6 0 0.771958 -1.357367 -0.016922 4 6 0 1.882965 -0.742357 -0.838377 5 1 0 2.659208 1.149474 -1.429996 6 1 0 2.544930 -1.365332 -1.417966 7 6 0 -0.435880 0.861229 -0.716595 8 1 0 -0.579268 1.260747 -1.732067 9 6 0 -0.463526 -0.744646 -0.730662 10 1 0 -0.694609 -1.118153 -1.735764 11 1 0 0.796907 -2.456640 0.060878 12 1 0 1.018712 2.421362 0.045988 13 6 0 0.768688 -0.775804 1.425661 14 1 0 -0.130601 -1.121902 1.952767 15 1 0 1.631720 -1.186353 1.969547 16 6 0 0.843430 0.769751 1.420624 17 1 0 -0.019366 1.212924 1.939793 18 1 0 1.743507 1.098500 1.960059 19 6 0 -2.565603 -0.189103 -0.136914 20 1 0 -3.139657 0.269032 0.800075 21 1 0 -2.831888 0.181768 -1.174087 22 8 0 -1.529562 1.182076 0.072087 23 8 0 -1.571652 -1.040319 0.116492 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9891788 1.1836090 1.0785823 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 389.1201435468 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\ps4615\Desktop\TS comp lab\Exercise 2 - exo - real\start from product\product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999140 -0.015610 0.037180 -0.009658 Ang= -4.75 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = -0.447287026413E-01 A.U. after 14 cycles NFock= 13 Conv=0.77D-08 -V/T= 0.9988 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 -0.002493968 -0.000219796 0.005539085 2 6 -0.003112982 0.016785516 -0.008783153 3 6 0.006659463 -0.014696857 -0.004814887 4 6 -0.002819588 -0.003967173 0.005287486 5 1 0.002460547 -0.003820545 0.001625390 6 1 -0.000125682 0.003424164 0.002094409 7 6 -0.008319356 0.000864620 0.011967796 8 1 -0.002267090 -0.003604041 0.000889806 9 6 -0.018385468 -0.008212148 -0.000964734 10 1 -0.007429976 0.001743087 0.001125339 11 1 -0.001728385 0.000011230 -0.007164311 12 1 -0.002101772 -0.001759050 -0.006949940 13 6 -0.006177655 -0.006296541 0.003639450 14 1 0.003351499 0.001274740 -0.001268597 15 1 -0.000645091 0.000574323 0.002626786 16 6 -0.009018782 0.002147703 0.004222707 17 1 0.003339798 0.001883135 -0.001462836 18 1 0.000089792 -0.000883720 0.002637148 19 6 0.050989420 -0.111721719 0.021266975 20 1 -0.036202553 0.026737262 -0.016868789 21 1 0.004358059 0.027275426 0.011093784 22 8 0.020739601 0.021296835 -0.027969680 23 8 0.008840169 0.051163550 0.002230767 ------------------------------------------------------------------- Cartesian Forces: Max 0.111721719 RMS 0.019006732 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041604824 RMS 0.007379616 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= -1.03D-01 DEPred=-7.14D-02 R= 1.44D+00 TightC=F SS= 1.41D+00 RLast= 2.23D+00 DXNew= 2.4000D+00 6.6906D+00 Trust test= 1.44D+00 RLast= 2.23D+00 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00443 0.00512 0.00764 0.00969 0.01049 Eigenvalues --- 0.01888 0.02128 0.02746 0.03349 0.03766 Eigenvalues --- 0.03973 0.04126 0.04421 0.04527 0.04912 Eigenvalues --- 0.05067 0.05206 0.05227 0.06088 0.07052 Eigenvalues --- 0.07672 0.07952 0.08093 0.08189 0.08236 Eigenvalues --- 0.08986 0.09228 0.09650 0.10884 0.11418 Eigenvalues --- 0.11810 0.12272 0.13235 0.15495 0.15912 Eigenvalues --- 0.16063 0.16138 0.19244 0.23499 0.25646 Eigenvalues --- 0.26366 0.27159 0.27706 0.28207 0.29665 Eigenvalues --- 0.29844 0.30417 0.30653 0.31462 0.31520 Eigenvalues --- 0.31532 0.31581 0.31582 0.31582 0.31584 Eigenvalues --- 0.31593 0.31633 0.32621 0.36295 0.38135 Eigenvalues --- 0.42853 0.62400 0.78641 RFO step: Lambda=-3.72421857D-02 EMin= 4.43221670D-03 Quartic linear search produced a step of 0.22208. Iteration 1 RMS(Cart)= 0.05930157 RMS(Int)= 0.01808313 Iteration 2 RMS(Cart)= 0.01834059 RMS(Int)= 0.00983328 Iteration 3 RMS(Cart)= 0.00123590 RMS(Int)= 0.00974822 Iteration 4 RMS(Cart)= 0.00004680 RMS(Int)= 0.00974814 Iteration 5 RMS(Cart)= 0.00000239 RMS(Int)= 0.00974814 Iteration 6 RMS(Cart)= 0.00000013 RMS(Int)= 0.00974814 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86526 -0.00145 -0.00270 -0.00179 -0.00195 2.86331 R2 2.54197 -0.00267 -0.00217 -0.04053 -0.03839 2.50357 R3 2.03779 0.00131 -0.00547 0.00058 -0.00488 2.03290 R4 2.96949 -0.00169 0.00452 -0.00086 0.00160 2.97109 R5 2.07967 0.00058 -0.00565 0.00107 -0.00458 2.07509 R6 2.92616 0.00104 0.00103 0.01073 0.01051 2.93667 R7 2.85803 0.00061 -0.00457 0.00894 0.00566 2.86369 R8 2.93442 -0.00066 0.00284 0.00985 0.01271 2.94713 R9 2.08306 -0.00028 -0.00534 -0.00077 -0.00611 2.07695 R10 2.93928 -0.00040 0.00370 0.00697 0.01102 2.95030 R11 2.03724 0.00087 -0.00548 -0.00061 -0.00608 2.03116 R12 2.07986 0.00152 -0.00374 0.00196 -0.00177 2.07809 R13 3.03523 0.00159 0.01568 -0.00291 0.01056 3.04579 R14 2.61923 0.02279 -0.00572 0.02680 0.02870 2.64794 R15 2.07279 0.00295 0.00020 -0.00071 -0.00051 2.07229 R16 2.69446 0.03072 -0.01595 0.04024 0.01599 2.71045 R17 2.07556 0.00347 -0.00381 0.00736 0.00355 2.07911 R18 2.07800 0.00269 -0.00297 0.00497 0.00200 2.08000 R19 2.92410 -0.00682 0.00351 -0.00677 -0.00449 2.91961 R20 2.07900 0.00337 -0.00347 0.00731 0.00384 2.08284 R21 2.07801 0.00264 -0.00289 0.00477 0.00187 2.07989 R22 2.24978 -0.04160 -0.00886 -0.07231 -0.08117 2.16862 R23 2.14147 -0.02137 -0.01727 -0.02786 -0.04513 2.09634 R24 3.27157 -0.02693 -0.05898 -0.20346 -0.26430 3.00727 R25 2.51889 0.02400 -0.01026 0.02499 0.01676 2.53564 A1 2.03671 -0.00064 0.00972 -0.00738 0.00105 2.03776 A2 2.10727 -0.00401 0.00703 -0.01142 -0.02397 2.08331 A3 2.13826 0.00457 0.02465 0.01765 0.02234 2.16060 A4 1.77322 0.00716 -0.00688 0.03665 0.03091 1.80413 A5 2.01674 -0.00318 0.00547 -0.02048 -0.01604 2.00071 A6 1.93125 -0.00396 0.00234 -0.01905 -0.01687 1.91438 A7 2.00372 -0.00528 0.00965 -0.03341 -0.02429 1.97943 A8 1.85098 0.00254 -0.01401 0.02446 0.01048 1.86146 A9 1.88068 0.00296 0.00191 0.01461 0.01684 1.89752 A10 1.74606 0.00567 -0.01068 0.03681 0.02773 1.77379 A11 2.01223 -0.00168 0.00616 -0.01167 -0.00590 2.00633 A12 1.93184 -0.00341 0.00185 -0.02047 -0.01944 1.91240 A13 2.03080 -0.00404 0.01301 -0.03427 -0.02272 2.00808 A14 1.85156 0.00182 -0.01330 0.02404 0.01177 1.86333 A15 1.88332 0.00176 0.00136 0.00793 0.00914 1.89246 A16 2.02526 -0.00207 0.00665 -0.00620 -0.00184 2.02342 A17 2.15285 0.00428 0.02796 0.01290 0.02138 2.17423 A18 2.10376 -0.00230 0.00698 -0.00775 -0.01961 2.08415 A19 1.99293 -0.00196 0.01221 -0.01760 -0.00533 1.98761 A20 1.89312 -0.00334 0.00057 -0.00948 -0.00731 1.88581 A21 1.92506 0.00471 -0.00114 0.02755 0.02710 1.95216 A22 1.93115 0.00127 -0.00710 0.00103 -0.00917 1.92197 A23 1.91577 -0.00364 -0.00209 -0.01067 -0.01394 1.90183 A24 1.79553 0.00359 -0.00388 0.01258 0.01015 1.80568 A25 1.95712 -0.00053 0.00625 -0.01663 -0.01239 1.94473 A26 2.04254 -0.00236 0.01718 -0.01264 0.00358 2.04612 A27 1.83737 0.00290 -0.01844 0.02547 0.00844 1.84582 A28 1.93062 0.00037 -0.00109 0.00375 0.00537 1.93599 A29 1.78800 -0.00326 -0.01355 -0.01543 -0.03462 1.75338 A30 1.88608 0.00311 0.00581 0.01828 0.02596 1.91204 A31 1.90605 0.00031 -0.00173 -0.00130 -0.00323 1.90281 A32 1.89388 0.00056 -0.00276 0.01111 0.00810 1.90198 A33 1.95017 -0.00063 0.00731 -0.01426 -0.00646 1.94371 A34 1.86250 0.00015 -0.00077 0.00201 0.00133 1.86383 A35 1.93462 -0.00184 -0.00262 -0.00539 -0.00873 1.92589 A36 1.91412 0.00152 0.00023 0.00894 0.00955 1.92366 A37 1.94557 -0.00062 0.00439 -0.01211 -0.00896 1.93661 A38 1.89566 0.00021 -0.00242 0.00132 -0.00085 1.89480 A39 1.89909 0.00106 -0.00109 0.00972 0.00900 1.90809 A40 1.94221 -0.00168 -0.00087 -0.00831 -0.00924 1.93297 A41 1.91405 0.00086 0.00046 0.00738 0.00858 1.92262 A42 1.86502 0.00027 -0.00069 0.00299 0.00213 1.86715 A43 2.07269 0.00702 0.04794 0.05529 0.06251 2.13520 A44 1.45933 0.02202 0.12025 0.16215 0.31709 1.77642 A45 2.04393 -0.00200 -0.06101 -0.02634 -0.15586 1.88807 A46 1.56270 0.01215 -0.04078 0.06552 0.01863 1.58133 A47 2.16303 -0.00102 0.06367 -0.00178 0.03720 2.20024 A48 1.60739 0.01062 0.00906 0.07786 0.08406 1.69145 A49 1.79279 0.00331 0.03094 0.01660 0.04065 1.83344 A50 1.91150 -0.00862 0.03237 -0.02973 0.00502 1.91652 D1 -1.06684 0.00074 0.00199 0.00630 0.00887 -1.05797 D2 3.03563 0.00401 -0.00830 0.03350 0.02649 3.06211 D3 0.89272 0.00565 -0.01658 0.04484 0.02932 0.92203 D4 2.02929 -0.00114 0.13472 -0.02099 0.11133 2.14062 D5 -0.15143 0.00213 0.12443 0.00622 0.12895 -0.02248 D6 -2.29434 0.00376 0.11615 0.01756 0.13178 -2.16256 D7 0.00582 -0.00037 0.00135 -0.00349 -0.00158 0.00424 D8 3.09255 -0.00233 0.12853 -0.02570 0.11024 -3.08040 D9 -3.08943 0.00180 -0.12707 0.02515 -0.10770 3.08606 D10 -0.00270 -0.00016 0.00011 0.00294 0.00411 0.00141 D11 -1.20755 0.00110 -0.01226 0.01878 0.00849 -1.19906 D12 0.95464 -0.00118 -0.01263 0.00049 -0.01252 0.94213 D13 2.90878 0.00367 -0.01751 0.02433 0.00954 2.91833 D14 0.98185 -0.00082 -0.00474 0.00001 -0.00393 0.97793 D15 -3.13914 -0.00310 -0.00510 -0.01828 -0.02493 3.11912 D16 -1.18500 0.00175 -0.00998 0.00556 -0.00287 -1.18787 D17 3.05622 0.00154 -0.00595 0.01552 0.00985 3.06607 D18 -1.06477 -0.00074 -0.00632 -0.00278 -0.01116 -1.07593 D19 0.88937 0.00411 -0.01120 0.02107 0.01090 0.90027 D20 -0.85116 -0.00566 0.01728 -0.03656 -0.02070 -0.87187 D21 -2.99717 -0.00328 0.01714 -0.01905 -0.00278 -2.99995 D22 1.26186 -0.00428 0.01990 -0.02858 -0.00974 1.25212 D23 1.05809 0.00214 0.00303 0.00967 0.01270 1.07079 D24 -1.08792 0.00453 0.00288 0.02718 0.03062 -1.05730 D25 -3.11208 0.00352 0.00564 0.01765 0.02366 -3.08841 D26 -3.07132 -0.00102 0.00757 -0.00789 -0.00070 -3.07202 D27 1.06586 0.00136 0.00742 0.00962 0.01723 1.08308 D28 -0.95830 0.00036 0.01018 0.00010 0.01027 -0.94803 D29 1.05187 -0.00185 -0.00324 -0.00426 -0.00682 1.04505 D30 -2.03652 -0.00017 -0.13464 0.01658 -0.11385 -2.15037 D31 -3.03893 -0.00378 0.00883 -0.02712 -0.01867 -3.05760 D32 0.15587 -0.00210 -0.12257 -0.00627 -0.12571 0.03017 D33 -0.89542 -0.00543 0.01649 -0.04180 -0.02625 -0.92167 D34 2.29938 -0.00376 -0.11492 -0.02095 -0.13329 2.16609 D35 -1.01641 0.00108 -0.00030 0.01445 0.01084 -1.00557 D36 1.24142 -0.00114 0.01804 -0.00851 0.00978 1.25121 D37 -2.94717 0.00356 0.02307 0.02617 0.05205 -2.89513 D38 3.08710 0.00133 -0.00772 0.02149 0.01115 3.09825 D39 -0.93825 -0.00089 0.01062 -0.00147 0.01010 -0.92816 D40 1.15634 0.00381 0.01565 0.03321 0.05236 1.20870 D41 0.99272 0.00023 -0.00820 0.01483 0.00506 0.99778 D42 -3.03263 -0.00198 0.01014 -0.00813 0.00400 -3.02863 D43 -0.93804 0.00271 0.01516 0.02655 0.04626 -0.89178 D44 2.99560 0.00290 -0.01666 0.02106 0.00570 3.00130 D45 -1.26363 0.00356 -0.02010 0.02887 0.00999 -1.25364 D46 0.84891 0.00543 -0.01704 0.03843 0.02323 0.87215 D47 1.11710 -0.00306 0.00179 -0.02433 -0.02347 1.09363 D48 3.14105 -0.00240 -0.00165 -0.01652 -0.01918 3.12187 D49 -1.02959 -0.00053 0.00140 -0.00696 -0.00594 -1.03553 D50 -1.07088 -0.00033 -0.00675 -0.00221 -0.00859 -1.07947 D51 0.95307 0.00033 -0.01020 0.00559 -0.00430 0.94877 D52 3.06562 0.00221 -0.00714 0.01516 0.00894 3.07456 D53 0.04186 0.00024 0.00816 -0.00857 0.00171 0.04357 D54 -2.27287 0.00368 -0.01908 0.02043 0.00287 -2.27000 D55 2.00354 0.00164 -0.01806 0.00587 -0.01111 1.99242 D56 2.24056 -0.00374 0.01927 -0.03693 -0.01619 2.22436 D57 -0.07418 -0.00030 -0.00797 -0.00793 -0.01503 -0.08921 D58 -2.08095 -0.00234 -0.00695 -0.02249 -0.02902 -2.10998 D59 -1.99740 -0.00544 0.01114 -0.04203 -0.03103 -2.02843 D60 1.97106 -0.00201 -0.01610 -0.01302 -0.02987 1.94119 D61 -0.03572 -0.00404 -0.01508 -0.02759 -0.04386 -0.07958 D62 -2.47590 0.00069 0.02737 0.02481 0.05746 -2.41844 D63 1.59661 0.00246 0.01404 0.03534 0.05504 1.65165 D64 -0.45950 0.00073 0.02547 0.03230 0.06656 -0.39294 D65 2.76238 -0.01075 -0.02654 -0.07650 -0.09891 2.66347 D66 0.71330 -0.00992 -0.01848 -0.06152 -0.07407 0.63923 D67 -1.32566 -0.01006 -0.01328 -0.06593 -0.07374 -1.39941 D68 0.00586 0.00020 0.00084 -0.00381 -0.00297 0.00289 D69 2.12502 -0.00115 0.00020 -0.01636 -0.01648 2.10854 D70 -2.09842 -0.00131 -0.00089 -0.01309 -0.01415 -2.11257 D71 -2.12449 0.00153 -0.00021 0.01165 0.01165 -2.11284 D72 -0.00533 0.00019 -0.00086 -0.00091 -0.00187 -0.00720 D73 2.05442 0.00003 -0.00195 0.00236 0.00047 2.05488 D74 2.10661 0.00151 0.00219 0.00691 0.00944 2.11605 D75 -2.05742 0.00017 0.00155 -0.00564 -0.00407 -2.06149 D76 0.00233 0.00001 0.00045 -0.00237 -0.00174 0.00059 D77 2.90273 -0.00583 -0.16938 -0.07721 -0.20958 2.69315 D78 -1.30329 -0.00193 -0.10734 -0.04168 -0.13520 -1.43849 D79 0.85986 -0.00232 -0.04456 -0.03977 -0.09114 0.76872 D80 -2.38534 -0.02621 -0.17020 -0.18676 -0.30447 -2.68981 D81 0.66462 0.02574 -0.01269 0.16706 0.14794 0.81256 D82 -0.92105 0.00399 0.02460 0.03568 0.06122 -0.85984 Item Value Threshold Converged? Maximum Force 0.041605 0.000450 NO RMS Force 0.007380 0.000300 NO Maximum Displacement 0.440606 0.001800 NO RMS Displacement 0.063631 0.001200 NO Predicted change in Energy=-2.974410D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.707713 0.294604 -0.023814 2 6 0 -1.206682 0.088436 -0.038917 3 6 0 -2.063065 2.615784 0.040745 4 6 0 -3.137285 1.547144 0.018564 5 1 0 -3.357589 -0.562160 0.006003 6 1 0 -4.170368 1.835646 0.087785 7 6 0 -0.751821 0.824582 -1.351589 8 1 0 -1.083699 0.331078 -2.276578 9 6 0 -1.312335 2.334754 -1.297029 10 1 0 -1.831307 2.593732 -2.227698 11 1 0 -2.433867 3.643599 0.159337 12 1 0 -0.888472 -0.961617 0.005088 13 6 0 -1.053817 2.318986 1.194339 14 1 0 -0.202998 3.011854 1.113579 15 1 0 -1.541899 2.525894 2.158956 16 6 0 -0.560955 0.855438 1.148399 17 1 0 0.534910 0.815714 1.037349 18 1 0 -0.807354 0.342490 2.090501 19 6 0 0.855719 2.466261 -1.963585 20 1 0 1.884772 2.733187 -1.531442 21 1 0 0.725290 2.099965 -3.002549 22 8 0 0.638279 0.994216 -1.399407 23 8 0 -0.081535 3.066533 -1.214142 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515198 0.000000 3 C 2.409900 2.669687 0.000000 4 C 1.324834 2.420405 1.515398 0.000000 5 H 1.075766 2.247597 3.431666 2.120815 0.000000 6 H 2.127588 3.442707 2.247566 1.074843 2.533135 7 C 2.422680 1.572233 2.620375 2.844267 3.249022 8 H 2.777355 2.254136 3.398386 3.311149 3.343446 9 C 2.780354 2.576811 1.559555 2.383601 3.777972 10 H 3.303209 3.384883 2.280359 2.801182 4.156756 11 H 3.365161 3.766228 1.099073 2.215793 4.308734 12 H 2.211009 1.098091 3.765466 3.369157 2.501221 13 C 2.883989 2.553359 1.561234 2.513767 3.875631 14 H 3.866615 3.298788 2.183505 3.457524 4.894053 15 H 3.332005 3.299124 2.183233 2.843322 4.179475 16 C 2.509420 1.554019 2.565551 2.896974 3.337037 17 H 3.451409 2.172654 3.314053 3.880455 4.256027 18 H 2.843235 2.181383 3.308500 3.342558 3.415732 19 C 4.601832 3.689431 3.543868 4.551678 5.550008 20 H 5.413922 4.333524 4.250997 5.387975 6.380079 21 H 4.890572 4.069628 4.159643 4.934796 5.727844 22 O 3.684748 2.464802 3.464214 4.070780 4.512698 23 O 3.999660 3.393549 2.388384 3.628459 5.038721 6 7 8 9 10 6 H 0.000000 7 C 3.844543 0.000000 8 H 4.169108 1.099679 0.000000 9 C 3.214836 1.611761 2.241987 0.000000 10 H 3.377479 2.250056 2.383466 1.096607 0.000000 11 H 2.507838 3.613729 4.327751 2.256526 2.676423 12 H 4.313045 2.247165 2.629672 3.569485 4.302880 13 C 3.342301 2.967524 3.999992 2.504794 3.519988 14 H 4.263302 3.341021 4.410823 2.738635 3.740368 15 H 3.416876 3.980278 4.970022 3.468870 4.396714 16 C 3.887618 2.507453 3.504095 2.955176 4.004185 17 H 4.907299 2.713444 3.719796 3.342023 4.406911 18 H 4.189302 3.476131 4.375829 3.962257 4.976286 19 C 5.465103 2.377779 2.901433 2.272015 2.702982 20 H 6.331840 3.259869 3.890653 3.230355 3.783314 21 H 5.795471 2.556193 2.632191 2.667553 2.716686 22 O 5.103217 1.401228 2.043132 2.369054 3.056693 23 O 4.464152 2.344040 3.100938 1.434308 2.076665 11 12 13 14 15 11 H 0.000000 12 H 4.860046 0.000000 13 C 2.174941 3.493424 0.000000 14 H 2.507281 4.181758 1.100219 0.000000 15 H 2.458322 4.150764 1.100691 1.766812 0.000000 16 C 3.501412 2.171662 1.544991 2.186201 2.184925 17 H 4.193027 2.500097 2.192835 2.318049 2.914765 18 H 4.155991 2.460940 2.184121 2.906050 2.304668 19 C 4.088313 4.320674 3.693305 3.299620 4.769431 20 H 4.726333 4.868612 4.029485 3.381209 5.040246 21 H 4.728699 4.585126 4.563667 4.316916 5.653555 22 O 4.345917 2.851115 3.368341 3.330722 4.445352 23 O 2.784406 4.285284 2.702765 2.331529 3.715204 16 17 18 19 20 16 C 0.000000 17 H 1.102193 0.000000 18 H 1.100629 1.770521 0.000000 19 C 3.779704 3.439888 4.869480 0.000000 20 H 4.085226 3.478148 5.107000 1.147584 0.000000 21 H 4.520358 4.243385 5.601506 1.109337 1.977252 22 O 2.819350 2.445471 3.833283 1.591381 2.143642 23 O 3.271144 3.242746 4.343719 1.341804 2.019446 21 22 23 21 H 0.000000 22 O 1.949439 0.000000 23 O 2.187148 2.201580 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 1.948881 0.668748 -0.786695 2 6 0 0.854264 1.329147 0.026639 3 6 0 0.809089 -1.337542 -0.091504 4 6 0 1.932093 -0.654660 -0.845803 5 1 0 2.715079 1.277940 -1.232900 6 1 0 2.676002 -1.252624 -1.340095 7 6 0 -0.463698 0.871187 -0.698046 8 1 0 -0.595563 1.306546 -1.699229 9 6 0 -0.449417 -0.737851 -0.790608 10 1 0 -0.663466 -1.073259 -1.812485 11 1 0 0.857402 -2.435512 -0.082033 12 1 0 0.946009 2.419637 0.117295 13 6 0 0.787684 -0.831670 1.385345 14 1 0 -0.112945 -1.219535 1.884254 15 1 0 1.653212 -1.251680 1.920110 16 6 0 0.816288 0.711609 1.452185 17 1 0 -0.072940 1.096286 1.977663 18 1 0 1.696493 1.050438 2.019476 19 6 0 -2.527084 -0.142154 -0.090253 20 1 0 -3.143908 -0.109972 0.876929 21 1 0 -2.915770 0.243481 -1.055052 22 8 0 -1.603143 1.143508 0.070682 23 8 0 -1.557883 -1.057588 0.061631 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0171691 1.1750940 1.0731026 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 389.2025376239 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\ps4615\Desktop\TS comp lab\Exercise 2 - exo - real\start from product\product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999691 -0.022519 0.002858 -0.010140 Ang= -2.85 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = -0.773661970690E-01 A.U. after 13 cycles NFock= 12 Conv=0.75D-08 -V/T= 0.9979 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 0.006681761 -0.022985114 0.007234001 2 6 0.004773636 0.016055235 -0.009947723 3 6 0.009586498 -0.013881405 -0.007984914 4 6 -0.007506774 0.021524200 0.009420255 5 1 -0.000052548 -0.004728421 -0.001738187 6 1 -0.002889050 0.003151733 -0.001389336 7 6 -0.019371574 0.005595299 0.011254032 8 1 -0.001021996 -0.004533521 0.000653188 9 6 -0.006493577 -0.012559956 0.006947824 10 1 -0.004399456 0.003016951 0.002491883 11 1 -0.001814826 0.001379859 -0.005684409 12 1 -0.000648471 -0.002851283 -0.004706402 13 6 -0.006301592 -0.003944130 0.000307194 14 1 0.002327620 0.001508501 -0.001062749 15 1 -0.000655471 0.000187851 0.001182989 16 6 -0.007426374 0.000467464 0.000725290 17 1 0.002323404 0.000944858 -0.001110415 18 1 -0.000064147 -0.000616365 0.001232824 19 6 0.046294427 -0.074066367 0.015397249 20 1 -0.020544459 -0.001024732 -0.014867872 21 1 0.000269403 0.026724750 -0.001708595 22 8 0.024259627 0.009127261 -0.008796141 23 8 -0.017326059 0.051507332 0.002150016 ------------------------------------------------------------------- Cartesian Forces: Max 0.074066367 RMS 0.015217889 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.036176987 RMS 0.006053576 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= -3.26D-02 DEPred=-2.97D-02 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 7.69D-01 DXNew= 4.0363D+00 2.3063D+00 Trust test= 1.10D+00 RLast= 7.69D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00444 0.00512 0.00776 0.00914 0.01046 Eigenvalues --- 0.02036 0.02718 0.02789 0.03358 0.03866 Eigenvalues --- 0.04072 0.04428 0.04554 0.04903 0.05002 Eigenvalues --- 0.05087 0.05206 0.05429 0.06093 0.06799 Eigenvalues --- 0.07166 0.07845 0.07919 0.08085 0.08160 Eigenvalues --- 0.08304 0.08821 0.09190 0.09886 0.10831 Eigenvalues --- 0.11128 0.12075 0.12858 0.15552 0.15732 Eigenvalues --- 0.16091 0.16117 0.19258 0.23837 0.25594 Eigenvalues --- 0.26139 0.27102 0.27384 0.27695 0.29641 Eigenvalues --- 0.29840 0.30348 0.31293 0.31460 0.31498 Eigenvalues --- 0.31575 0.31580 0.31582 0.31582 0.31583 Eigenvalues --- 0.31593 0.32201 0.33322 0.35315 0.36956 Eigenvalues --- 0.39584 0.61468 0.75985 RFO step: Lambda=-3.17001502D-02 EMin= 4.44369748D-03 Quartic linear search produced a step of 0.43973. Iteration 1 RMS(Cart)= 0.04559350 RMS(Int)= 0.01381001 Iteration 2 RMS(Cart)= 0.01282547 RMS(Int)= 0.00806427 Iteration 3 RMS(Cart)= 0.00065355 RMS(Int)= 0.00804156 Iteration 4 RMS(Cart)= 0.00003570 RMS(Int)= 0.00804150 Iteration 5 RMS(Cart)= 0.00000234 RMS(Int)= 0.00804150 Iteration 6 RMS(Cart)= 0.00000015 RMS(Int)= 0.00804150 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86331 -0.00149 -0.00086 -0.00051 -0.00109 2.86222 R2 2.50357 0.01927 -0.01688 0.07673 0.06092 2.56449 R3 2.03290 0.00375 -0.00215 0.01636 0.01421 2.04712 R4 2.97109 -0.00691 0.00070 -0.03552 -0.03583 2.93526 R5 2.07509 0.00235 -0.00201 0.01174 0.00972 2.08481 R6 2.93667 -0.00210 0.00462 -0.00598 -0.00140 2.93527 R7 2.86369 -0.00184 0.00249 0.00377 0.00689 2.87057 R8 2.94713 -0.00592 0.00559 -0.02153 -0.01577 2.93136 R9 2.07695 0.00129 -0.00269 0.00747 0.00478 2.08173 R10 2.95030 -0.00286 0.00485 -0.01189 -0.00687 2.94343 R11 2.03116 0.00353 -0.00268 0.01544 0.01276 2.04392 R12 2.07809 0.00179 -0.00078 0.00789 0.00711 2.08520 R13 3.04579 0.00263 0.00464 -0.02434 -0.02266 3.02313 R14 2.64794 0.02216 0.01262 0.05620 0.06635 2.71429 R15 2.07229 0.00068 -0.00022 -0.00315 -0.00337 2.06892 R16 2.71045 0.01767 0.00703 0.05042 0.05894 2.76939 R17 2.07911 0.00283 0.00156 0.01280 0.01437 2.09348 R18 2.08000 0.00136 0.00088 0.00642 0.00730 2.08730 R19 2.91961 -0.00222 -0.00198 -0.00973 -0.01153 2.90808 R20 2.08284 0.00239 0.00169 0.01100 0.01269 2.09554 R21 2.07989 0.00136 0.00082 0.00632 0.00714 2.08703 R22 2.16862 -0.02426 -0.03569 -0.07635 -0.11204 2.05658 R23 2.09634 -0.00726 -0.01984 -0.00908 -0.02893 2.06742 R24 3.00727 -0.01428 -0.11622 -0.10575 -0.22234 2.78493 R25 2.53564 0.03618 0.00737 0.06389 0.07465 2.61029 A1 2.03776 -0.00325 0.00046 -0.02633 -0.02681 2.01095 A2 2.08331 -0.00126 -0.01054 -0.00026 -0.01147 2.07184 A3 2.16060 0.00467 0.00982 0.02778 0.03676 2.19736 A4 1.80413 0.00584 0.01359 0.03659 0.05063 1.85475 A5 2.00071 -0.00382 -0.00705 -0.02462 -0.03065 1.97006 A6 1.91438 -0.00187 -0.00742 -0.02177 -0.03103 1.88335 A7 1.97943 -0.00290 -0.01068 -0.03131 -0.04229 1.93713 A8 1.86146 -0.00040 0.00461 0.02037 0.02557 1.88703 A9 1.89752 0.00326 0.00740 0.02285 0.03042 1.92794 A10 1.77379 0.00594 0.01219 0.05014 0.06329 1.83708 A11 2.00633 -0.00310 -0.00259 -0.01867 -0.02018 1.98614 A12 1.91240 -0.00157 -0.00855 -0.02322 -0.03406 1.87834 A13 2.00808 -0.00272 -0.00999 -0.04179 -0.05245 1.95562 A14 1.86333 -0.00122 0.00518 0.01755 0.02386 1.88720 A15 1.89246 0.00268 0.00402 0.01806 0.02227 1.91473 A16 2.02342 -0.00394 -0.00081 -0.02322 -0.02474 1.99868 A17 2.17423 0.00437 0.00940 0.02067 0.02891 2.20314 A18 2.08415 -0.00028 -0.00862 0.00354 -0.00600 2.07815 A19 1.98761 -0.00205 -0.00234 -0.03078 -0.03363 1.95398 A20 1.88581 -0.00012 -0.00321 0.01096 0.00887 1.89468 A21 1.95216 0.00027 0.01192 0.00281 0.01305 1.96521 A22 1.92197 0.00156 -0.00403 0.01973 0.01530 1.93727 A23 1.90183 -0.00335 -0.00613 -0.02100 -0.02514 1.87669 A24 1.80568 0.00441 0.00446 0.02468 0.02706 1.83274 A25 1.94473 0.00052 -0.00545 -0.01261 -0.01947 1.92527 A26 2.04612 -0.00246 0.00157 -0.03557 -0.03400 2.01212 A27 1.84582 -0.00128 0.00371 0.02087 0.02724 1.87305 A28 1.93599 0.00086 0.00236 0.01967 0.02229 1.95828 A29 1.75338 0.00065 -0.01522 0.01510 -0.00036 1.75302 A30 1.91204 0.00217 0.01141 0.00091 0.01048 1.92252 A31 1.90281 -0.00049 -0.00142 -0.00726 -0.00894 1.89387 A32 1.90198 -0.00027 0.00356 0.00834 0.01215 1.91413 A33 1.94371 0.00097 -0.00284 -0.00628 -0.00973 1.93398 A34 1.86383 0.00042 0.00058 0.00206 0.00272 1.86655 A35 1.92589 -0.00220 -0.00384 -0.01037 -0.01405 1.91185 A36 1.92366 0.00156 0.00420 0.01387 0.01800 1.94166 A37 1.93661 0.00026 -0.00394 -0.00566 -0.01039 1.92622 A38 1.89480 -0.00017 -0.00038 -0.00083 -0.00121 1.89359 A39 1.90809 0.00020 0.00396 0.00540 0.00946 1.91755 A40 1.93297 -0.00195 -0.00406 -0.01400 -0.01794 1.91503 A41 1.92262 0.00134 0.00377 0.01325 0.01724 1.93987 A42 1.86715 0.00032 0.00094 0.00214 0.00307 1.87021 A43 2.13520 -0.00234 0.02749 -0.03073 -0.06494 2.07026 A44 1.77642 0.00666 0.13943 0.00882 0.13849 1.91491 A45 1.88807 0.00160 -0.06854 0.06511 -0.04488 1.84318 A46 1.58133 0.01797 0.00819 0.18679 0.19277 1.77410 A47 2.20024 -0.01114 0.01636 -0.14417 -0.16637 2.03386 A48 1.69145 0.00594 0.03696 0.07898 0.11576 1.80721 A49 1.83344 0.00016 0.01787 -0.02834 -0.01176 1.82168 A50 1.91652 -0.00856 0.00221 -0.06640 -0.06373 1.85279 D1 -1.05797 0.00213 0.00390 0.01711 0.02068 -1.03729 D2 3.06211 0.00387 0.01165 0.04485 0.05659 3.11870 D3 0.92203 0.00378 0.01289 0.04936 0.06125 0.98328 D4 2.14062 -0.00112 0.04896 -0.00611 0.04233 2.18295 D5 -0.02248 0.00062 0.05670 0.02163 0.07824 0.05576 D6 -2.16256 0.00053 0.05795 0.02613 0.08290 -2.07966 D7 0.00424 -0.00020 -0.00069 -0.00296 -0.00341 0.00084 D8 -3.08040 -0.00324 0.04847 -0.02332 0.02722 -3.05318 D9 3.08606 0.00299 -0.04736 0.02027 -0.02880 3.05726 D10 0.00141 -0.00006 0.00181 -0.00008 0.00183 0.00324 D11 -1.19906 0.00061 0.00373 0.00824 0.01237 -1.18669 D12 0.94213 0.00114 -0.00550 0.02096 0.01583 0.95795 D13 2.91833 0.00651 0.00420 0.05835 0.06113 2.97946 D14 0.97793 -0.00180 -0.00173 -0.01541 -0.01659 0.96133 D15 3.11912 -0.00127 -0.01096 -0.00269 -0.01314 3.10597 D16 -1.18787 0.00409 -0.00126 0.03470 0.03217 -1.15570 D17 3.06607 0.00027 0.00433 0.00803 0.01235 3.07841 D18 -1.07593 0.00080 -0.00491 0.02075 0.01580 -1.06013 D19 0.90027 0.00617 0.00479 0.05815 0.06111 0.96138 D20 -0.87187 -0.00550 -0.00910 -0.05257 -0.06142 -0.93328 D21 -2.99995 -0.00313 -0.00122 -0.03101 -0.03205 -3.03200 D22 1.25212 -0.00353 -0.00428 -0.03606 -0.04027 1.21185 D23 1.07079 0.00020 0.00558 -0.01005 -0.00476 1.06603 D24 -1.05730 0.00256 0.01347 0.01152 0.02461 -1.03269 D25 -3.08841 0.00217 0.01040 0.00647 0.01639 -3.07203 D26 -3.07202 -0.00165 -0.00031 -0.02248 -0.02237 -3.09439 D27 1.08308 0.00072 0.00758 -0.00091 0.00699 1.09008 D28 -0.94803 0.00032 0.00451 -0.00596 -0.00123 -0.94926 D29 1.04505 -0.00266 -0.00300 -0.01342 -0.01575 1.02931 D30 -2.15037 0.00039 -0.05006 0.00648 -0.04273 -2.19309 D31 -3.05760 -0.00361 -0.00821 -0.04051 -0.04843 -3.10603 D32 0.03017 -0.00056 -0.05528 -0.02061 -0.07541 -0.04524 D33 -0.92167 -0.00352 -0.01154 -0.04816 -0.05880 -0.98048 D34 2.16609 -0.00047 -0.05861 -0.02826 -0.08578 2.08031 D35 -1.00557 -0.00025 0.00477 0.01308 0.01761 -0.98796 D36 1.25121 -0.00077 0.00430 -0.00370 0.00092 1.25213 D37 -2.89513 -0.00058 0.02289 -0.00956 0.01295 -2.88218 D38 3.09825 0.00093 0.00490 0.02467 0.02971 3.12796 D39 -0.92816 0.00042 0.00444 0.00789 0.01302 -0.91513 D40 1.20870 0.00061 0.02302 0.00203 0.02505 1.23374 D41 0.99778 0.00010 0.00222 0.01521 0.01791 1.01569 D42 -3.02863 -0.00042 0.00176 -0.00157 0.00122 -3.02741 D43 -0.89178 -0.00022 0.02034 -0.00743 0.01325 -0.87853 D44 3.00130 0.00342 0.00251 0.03715 0.03956 3.04086 D45 -1.25364 0.00349 0.00439 0.04021 0.04452 -1.20912 D46 0.87215 0.00589 0.01022 0.05916 0.06902 0.94117 D47 1.09363 -0.00214 -0.01032 -0.01870 -0.02909 1.06454 D48 3.12187 -0.00206 -0.00844 -0.01563 -0.02413 3.09774 D49 -1.03553 0.00033 -0.00261 0.00331 0.00037 -1.03516 D50 -1.07947 0.00031 -0.00378 0.01041 0.00652 -1.07295 D51 0.94877 0.00038 -0.00189 0.01348 0.01148 0.96025 D52 3.07456 0.00278 0.00393 0.03242 0.03598 3.11054 D53 0.04357 -0.00075 0.00075 -0.02309 -0.02232 0.02125 D54 -2.27000 0.00145 0.00126 0.01999 0.02209 -2.24791 D55 1.99242 -0.00170 -0.00489 0.00353 0.00129 1.99371 D56 2.22436 -0.00238 -0.00712 -0.04126 -0.04842 2.17594 D57 -0.08921 -0.00018 -0.00661 0.00183 -0.00400 -0.09321 D58 -2.10998 -0.00333 -0.01276 -0.01464 -0.02480 -2.13478 D59 -2.02843 -0.00323 -0.01364 -0.04367 -0.05592 -2.08434 D60 1.94119 -0.00103 -0.01313 -0.00058 -0.01150 1.92969 D61 -0.07958 -0.00417 -0.01928 -0.01705 -0.03230 -0.11188 D62 -2.41844 -0.00255 0.02527 -0.00948 0.01793 -2.40050 D63 1.65165 0.00246 0.02420 0.04442 0.07051 1.72216 D64 -0.39294 -0.00008 0.02927 0.01857 0.05081 -0.34213 D65 2.66347 -0.00580 -0.04349 -0.04542 -0.08738 2.57609 D66 0.63923 -0.00619 -0.03257 -0.04487 -0.07528 0.56395 D67 -1.39941 -0.00832 -0.03243 -0.07485 -0.10456 -1.50396 D68 0.00289 -0.00001 -0.00130 -0.00592 -0.00742 -0.00453 D69 2.10854 -0.00135 -0.00725 -0.02012 -0.02728 2.08126 D70 -2.11257 -0.00132 -0.00622 -0.01785 -0.02401 -2.13658 D71 -2.11284 0.00147 0.00512 0.01455 0.01935 -2.09349 D72 -0.00720 0.00013 -0.00082 0.00035 -0.00050 -0.00770 D73 2.05488 0.00016 0.00020 0.00262 0.00277 2.05765 D74 2.11605 0.00135 0.00415 0.00986 0.01373 2.12978 D75 -2.06149 0.00000 -0.00179 -0.00435 -0.00612 -2.06761 D76 0.00059 0.00003 -0.00076 -0.00208 -0.00286 -0.00226 D77 2.69315 0.00203 -0.09216 0.07908 -0.01716 2.67599 D78 -1.43849 0.00522 -0.05945 0.09656 0.03732 -1.40117 D79 0.76872 -0.00260 -0.04008 -0.01169 -0.05365 0.71507 D80 -2.68981 -0.00741 -0.13389 -0.03364 -0.13426 -2.82408 D81 0.81256 0.02704 0.06505 0.28351 0.30694 1.11950 D82 -0.85984 0.00230 0.02692 0.01903 0.04839 -0.81145 Item Value Threshold Converged? Maximum Force 0.036177 0.000450 NO RMS Force 0.006054 0.000300 NO Maximum Displacement 0.245153 0.001800 NO RMS Displacement 0.047954 0.001200 NO Predicted change in Energy=-2.666373D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.706455 0.269790 0.004919 2 6 0 -1.201341 0.114053 -0.061781 3 6 0 -2.058568 2.602180 0.014451 4 6 0 -3.154053 1.550293 0.045023 5 1 0 -3.318336 -0.619976 0.091111 6 1 0 -4.181208 1.864792 0.171079 7 6 0 -0.745135 0.844542 -1.354420 8 1 0 -1.093144 0.327650 -2.265075 9 6 0 -1.286503 2.349181 -1.306974 10 1 0 -1.821489 2.625369 -2.221386 11 1 0 -2.432904 3.635942 0.083268 12 1 0 -0.879288 -0.941101 -0.069546 13 6 0 -1.093730 2.312795 1.202496 14 1 0 -0.232512 3.006159 1.133091 15 1 0 -1.604764 2.528779 2.157604 16 6 0 -0.589609 0.859568 1.155865 17 1 0 0.514740 0.849579 1.055899 18 1 0 -0.837177 0.321871 2.088234 19 6 0 0.903751 2.340779 -1.927471 20 1 0 1.878152 2.694350 -1.595936 21 1 0 0.724057 2.229694 -3.000911 22 8 0 0.683202 0.965846 -1.445001 23 8 0 -0.021476 3.083985 -1.220645 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514619 0.000000 3 C 2.420721 2.632760 0.000000 4 C 1.357070 2.426371 1.519042 0.000000 5 H 1.083287 2.245850 3.460518 2.176966 0.000000 6 H 2.178655 3.463946 2.252526 1.081595 2.631543 7 C 2.454571 1.553272 2.586156 2.873919 3.294804 8 H 2.785497 2.216266 3.361810 3.328476 3.376549 9 C 2.839224 2.559991 1.551211 2.440053 3.859907 10 H 3.359814 3.369746 2.248490 2.840445 4.256813 11 H 3.378157 3.733830 1.101602 2.207136 4.347055 12 H 2.193249 1.103236 3.735318 3.375608 2.465337 13 C 2.865125 2.538590 1.557597 2.483160 3.845152 14 H 3.857574 3.275763 2.179228 3.440761 4.874104 15 H 3.309201 3.304440 2.191902 2.796557 4.137800 16 C 2.480635 1.553277 2.548993 2.878792 3.281570 17 H 3.437559 2.176038 3.283008 3.869485 4.216976 18 H 2.799484 2.190517 3.315446 3.324401 3.321404 19 C 4.588759 3.587550 3.551721 4.580543 5.537757 20 H 5.427693 4.300563 4.254363 5.415229 6.390178 21 H 4.964338 4.101412 4.119970 4.977855 5.832852 22 O 3.751871 2.488042 3.510682 4.157676 4.570205 23 O 4.078090 3.399345 2.430503 3.710413 5.129261 6 7 8 9 10 6 H 0.000000 7 C 3.895466 0.000000 8 H 4.223007 1.103440 0.000000 9 C 3.286121 1.599771 2.245425 0.000000 10 H 3.445380 2.254221 2.410789 1.094824 0.000000 11 H 2.490231 3.564747 4.272524 2.214218 2.589694 12 H 4.339771 2.203956 2.544762 3.538787 4.270582 13 C 3.285887 2.969024 3.995604 2.517126 3.514300 14 H 4.221420 3.335128 4.411647 2.737961 3.731268 15 H 3.320426 3.988725 4.966570 3.483798 4.385414 16 C 3.857443 2.515143 3.498473 2.961450 4.005173 17 H 4.885233 2.719733 3.726469 3.328130 4.399090 18 H 4.151943 3.483321 4.360831 3.979864 4.984757 19 C 5.521529 2.299117 2.855565 2.276466 2.755777 20 H 6.366031 3.218968 3.857151 3.196511 3.752771 21 H 5.852888 2.605399 2.731565 2.631739 2.691472 22 O 5.204066 1.436338 2.057965 2.410893 3.103267 23 O 4.552659 2.357262 3.136349 1.465498 2.109943 11 12 13 14 15 11 H 0.000000 12 H 4.835949 0.000000 13 C 2.190155 3.500274 0.000000 14 H 2.518031 4.176783 1.107820 0.000000 15 H 2.492890 4.186476 1.104553 1.777806 0.000000 16 C 3.500923 2.197261 1.538890 2.176210 2.195516 17 H 4.171143 2.533077 2.179373 2.283677 2.919892 18 H 4.189189 2.500577 2.194113 2.912614 2.337616 19 C 4.105336 4.171553 3.713139 3.331796 4.797482 20 H 4.721390 4.811429 4.099864 3.464061 5.123200 21 H 4.632073 4.606253 4.580380 4.313687 5.667728 22 O 4.378942 2.823066 3.461358 3.412912 4.544922 23 O 2.796396 4.273429 2.759724 2.364459 3.771953 16 17 18 19 20 16 C 0.000000 17 H 1.108909 0.000000 18 H 1.104409 1.780976 0.000000 19 C 3.732435 3.357901 4.820032 0.000000 20 H 4.126582 3.506322 5.155073 1.088295 0.000000 21 H 4.569656 4.290249 5.654789 1.094030 1.876645 22 O 2.897559 2.509263 3.900001 1.473723 2.106754 23 O 3.304332 3.234617 4.386722 1.381305 1.975157 21 22 23 21 H 0.000000 22 O 2.004953 0.000000 23 O 2.110682 2.243528 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 1.960157 0.738288 -0.760309 2 6 0 0.804766 1.317386 0.029494 3 6 0 0.831481 -1.310057 -0.135596 4 6 0 1.979361 -0.615795 -0.848239 5 1 0 2.723461 1.409989 -1.134069 6 1 0 2.757594 -1.216114 -1.299701 7 6 0 -0.490969 0.843641 -0.684151 8 1 0 -0.607299 1.307311 -1.678665 9 6 0 -0.456337 -0.751838 -0.796028 10 1 0 -0.646773 -1.099201 -1.816671 11 1 0 0.878002 -2.409596 -0.184359 12 1 0 0.839549 2.418080 0.095775 13 6 0 0.852206 -0.848960 1.352043 14 1 0 -0.039991 -1.263633 1.861255 15 1 0 1.737800 -1.270830 1.859769 16 6 0 0.832734 0.686767 1.448721 17 1 0 -0.072834 1.015726 1.997732 18 1 0 1.707510 1.061826 2.008915 19 6 0 -2.498942 -0.078963 -0.049499 20 1 0 -3.154584 -0.166466 0.814713 21 1 0 -2.949295 0.056238 -1.037327 22 8 0 -1.676433 1.137865 0.071609 23 8 0 -1.581053 -1.103632 0.075143 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0347943 1.1591592 1.0535564 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 388.3862443323 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\ps4615\Desktop\TS comp lab\Exercise 2 - exo - real\start from product\product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999940 -0.006990 -0.002556 -0.008066 Ang= -1.26 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = -0.101540329475 A.U. after 13 cycles NFock= 12 Conv=0.85D-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 -0.007989699 0.015740477 0.004603373 2 6 0.004299966 0.005037630 -0.002319778 3 6 0.002460747 -0.007922567 -0.003495841 4 6 0.006496369 -0.015648912 0.004002366 5 1 0.000772048 0.002868417 -0.002304544 6 1 0.002131136 -0.001398596 -0.002476157 7 6 -0.017742210 0.005205989 0.002412214 8 1 0.000866264 -0.002072293 -0.000399504 9 6 0.009538487 -0.011126901 0.012313251 10 1 -0.000575145 0.003552969 0.000400100 11 1 -0.001359189 0.001628035 -0.002070501 12 1 0.000870274 -0.001763273 -0.000687688 13 6 -0.001727501 0.002510203 0.000233783 14 1 -0.000189691 0.000672204 0.000060667 15 1 0.000290708 -0.000754247 -0.001246313 16 6 -0.000119706 -0.002442996 0.000099140 17 1 -0.000329669 -0.000572462 0.000003823 18 1 0.000119597 0.000757641 -0.001054424 19 6 0.020801567 -0.025588799 -0.003280006 20 1 0.006845188 -0.002982179 -0.000862355 21 1 0.001854381 0.011227005 -0.006594875 22 8 0.003324940 -0.000469442 0.002156603 23 8 -0.030638862 0.023542097 0.000506665 ------------------------------------------------------------------- Cartesian Forces: Max 0.030638862 RMS 0.007981458 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029389630 RMS 0.003624939 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= -2.42D-02 DEPred=-2.67D-02 R= 9.07D-01 TightC=F SS= 1.41D+00 RLast= 6.76D-01 DXNew= 4.0363D+00 2.0286D+00 Trust test= 9.07D-01 RLast= 6.76D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00448 0.00511 0.00780 0.01043 0.01112 Eigenvalues --- 0.02073 0.02795 0.02839 0.03337 0.03807 Eigenvalues --- 0.04203 0.04361 0.04581 0.04778 0.05084 Eigenvalues --- 0.05130 0.05256 0.05951 0.06189 0.06884 Eigenvalues --- 0.07187 0.07622 0.07817 0.08016 0.08099 Eigenvalues --- 0.08415 0.08739 0.09046 0.09720 0.10231 Eigenvalues --- 0.10873 0.11983 0.12445 0.15338 0.15658 Eigenvalues --- 0.16087 0.16229 0.19118 0.24016 0.25655 Eigenvalues --- 0.26491 0.27017 0.27312 0.27662 0.29666 Eigenvalues --- 0.29922 0.30391 0.31445 0.31460 0.31546 Eigenvalues --- 0.31568 0.31580 0.31582 0.31582 0.31583 Eigenvalues --- 0.31611 0.32249 0.34681 0.36634 0.37271 Eigenvalues --- 0.41665 0.62581 0.71024 RFO step: Lambda=-9.66695780D-03 EMin= 4.47982371D-03 Quartic linear search produced a step of 0.16994. Iteration 1 RMS(Cart)= 0.03024036 RMS(Int)= 0.00238020 Iteration 2 RMS(Cart)= 0.00199907 RMS(Int)= 0.00138523 Iteration 3 RMS(Cart)= 0.00001066 RMS(Int)= 0.00138519 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00138519 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86222 0.00082 -0.00019 -0.00055 -0.00058 2.86164 R2 2.56449 -0.01870 0.01035 -0.07806 -0.06726 2.49723 R3 2.04712 -0.00298 0.00242 -0.01031 -0.00790 2.03922 R4 2.93526 -0.00416 -0.00609 -0.01640 -0.02281 2.91245 R5 2.08481 0.00195 0.00165 0.00701 0.00866 2.09347 R6 2.93527 -0.00219 -0.00024 -0.00348 -0.00379 2.93148 R7 2.87057 -0.00175 0.00117 -0.00659 -0.00520 2.86537 R8 2.93136 -0.00483 -0.00268 -0.01811 -0.02077 2.91060 R9 2.08173 0.00186 0.00081 0.00642 0.00723 2.08896 R10 2.94343 -0.00214 -0.00117 -0.00749 -0.00859 2.93485 R11 2.04392 -0.00272 0.00217 -0.00959 -0.00742 2.03650 R12 2.08520 0.00103 0.00121 0.00393 0.00514 2.09034 R13 3.02313 -0.00548 -0.00385 -0.03540 -0.04011 2.98302 R14 2.71429 0.00711 0.01128 0.01564 0.02588 2.74017 R15 2.06892 0.00084 -0.00057 0.00228 0.00171 2.07063 R16 2.76939 -0.00115 0.01002 0.00783 0.01867 2.78806 R17 2.09348 0.00027 0.00244 0.00223 0.00467 2.09815 R18 2.08730 -0.00136 0.00124 -0.00377 -0.00253 2.08477 R19 2.90808 -0.00026 -0.00196 0.00205 0.00009 2.90817 R20 2.09554 -0.00032 0.00216 0.00014 0.00229 2.09783 R21 2.08703 -0.00129 0.00121 -0.00354 -0.00233 2.08470 R22 2.05658 0.00490 -0.01904 0.00302 -0.01602 2.04056 R23 2.06742 0.00503 -0.00492 0.01135 0.00643 2.07385 R24 2.78493 0.00150 -0.03779 -0.00659 -0.04455 2.74038 R25 2.61029 0.02939 0.01269 0.05230 0.06580 2.67609 A1 2.01095 0.00108 -0.00456 0.00038 -0.00468 2.00627 A2 2.07184 0.00043 -0.00195 0.00760 0.00452 2.07636 A3 2.19736 -0.00137 0.00625 -0.00193 0.00319 2.20055 A4 1.85475 -0.00079 0.00860 0.00249 0.01113 1.86588 A5 1.97006 0.00078 -0.00521 0.00039 -0.00460 1.96545 A6 1.88335 -0.00055 -0.00527 -0.00733 -0.01297 1.87038 A7 1.93713 -0.00065 -0.00719 -0.01063 -0.01788 1.91926 A8 1.88703 0.00173 0.00435 0.01025 0.01473 1.90176 A9 1.92794 -0.00045 0.00517 0.00525 0.01050 1.93843 A10 1.83708 0.00067 0.01076 0.01892 0.02995 1.86703 A11 1.98614 0.00018 -0.00343 -0.00744 -0.01050 1.97564 A12 1.87834 -0.00051 -0.00579 -0.00501 -0.01144 1.86690 A13 1.95562 -0.00147 -0.00891 -0.02179 -0.03075 1.92487 A14 1.88720 0.00116 0.00405 0.00478 0.00897 1.89616 A15 1.91473 0.00008 0.00378 0.01155 0.01541 1.93014 A16 1.99868 0.00194 -0.00421 0.00662 0.00222 2.00090 A17 2.20314 -0.00162 0.00491 -0.00457 -0.00058 2.20256 A18 2.07815 -0.00019 -0.00102 0.00335 0.00142 2.07957 A19 1.95398 0.00019 -0.00571 0.00146 -0.00474 1.94924 A20 1.89468 -0.00013 0.00151 0.00508 0.00673 1.90141 A21 1.96521 -0.00186 0.00222 -0.02214 -0.02055 1.94466 A22 1.93727 0.00074 0.00260 0.02035 0.02304 1.96032 A23 1.87669 -0.00087 -0.00427 -0.00249 -0.00611 1.87058 A24 1.83274 0.00206 0.00460 -0.00201 0.00198 1.83472 A25 1.92527 -0.00084 -0.00331 -0.01050 -0.01451 1.91075 A26 2.01212 -0.00026 -0.00578 -0.01714 -0.02258 1.98954 A27 1.87305 -0.00172 0.00463 0.00768 0.01343 1.88648 A28 1.95828 -0.00041 0.00379 0.01311 0.01665 1.97492 A29 1.75302 0.00438 -0.00006 0.03153 0.03157 1.78460 A30 1.92252 -0.00062 0.00178 -0.01860 -0.01806 1.90446 A31 1.89387 0.00010 -0.00152 0.00047 -0.00106 1.89281 A32 1.91413 0.00057 0.00206 0.00301 0.00513 1.91926 A33 1.93398 -0.00153 -0.00165 -0.01306 -0.01488 1.91911 A34 1.86655 -0.00019 0.00046 0.00248 0.00292 1.86947 A35 1.91185 0.00112 -0.00239 0.00660 0.00425 1.91610 A36 1.94166 0.00000 0.00306 0.00110 0.00413 1.94579 A37 1.92622 -0.00191 -0.00177 -0.00914 -0.01122 1.91500 A38 1.89359 0.00042 -0.00021 0.00234 0.00218 1.89577 A39 1.91755 0.00054 0.00161 0.00038 0.00209 1.91964 A40 1.91503 0.00115 -0.00305 0.00519 0.00229 1.91732 A41 1.93987 0.00020 0.00293 0.00073 0.00366 1.94353 A42 1.87021 -0.00033 0.00052 0.00091 0.00138 1.87159 A43 2.07026 -0.00437 -0.01104 -0.03395 -0.05412 2.01613 A44 1.91491 -0.00060 0.02354 -0.01419 0.00505 1.91997 A45 1.84318 0.00764 -0.00763 0.08341 0.07114 1.91432 A46 1.77410 0.00980 0.03276 0.06656 0.10140 1.87550 A47 2.03386 -0.00670 -0.02827 -0.10481 -0.13886 1.89500 A48 1.80721 -0.00624 0.01967 0.00775 0.02657 1.83378 A49 1.82168 0.00340 -0.00200 0.01844 0.01652 1.83820 A50 1.85279 -0.00059 -0.01083 -0.00532 -0.01705 1.83574 D1 -1.03729 0.00035 0.00351 0.01253 0.01611 -1.02118 D2 3.11870 0.00123 0.00962 0.02382 0.03361 -3.13088 D3 0.98328 0.00169 0.01041 0.02209 0.03238 1.01566 D4 2.18295 -0.00136 0.00719 -0.06560 -0.05836 2.12459 D5 0.05576 -0.00047 0.01330 -0.05431 -0.04087 0.01489 D6 -2.07966 -0.00002 0.01409 -0.05603 -0.04210 -2.12176 D7 0.00084 -0.00010 -0.00058 -0.01106 -0.01156 -0.01072 D8 -3.05318 -0.00195 0.00463 -0.08456 -0.07969 -3.13287 D9 3.05726 0.00185 -0.00489 0.07406 0.06910 3.12636 D10 0.00324 0.00000 0.00031 0.00056 0.00096 0.00420 D11 -1.18669 -0.00138 0.00210 -0.01707 -0.01461 -1.20130 D12 0.95795 -0.00041 0.00269 0.01315 0.01626 0.97421 D13 2.97946 0.00096 0.01039 0.00115 0.01106 2.99052 D14 0.96133 -0.00133 -0.00282 -0.02134 -0.02380 0.93753 D15 3.10597 -0.00036 -0.00223 0.00889 0.00707 3.11305 D16 -1.15570 0.00101 0.00547 -0.00312 0.00187 -1.15383 D17 3.07841 -0.00117 0.00210 -0.01477 -0.01247 3.06594 D18 -1.06013 -0.00021 0.00268 0.01546 0.01840 -1.04173 D19 0.96138 0.00117 0.01038 0.00345 0.01320 0.97458 D20 -0.93328 0.00069 -0.01044 -0.00301 -0.01323 -0.94652 D21 -3.03200 0.00018 -0.00545 -0.00531 -0.01064 -3.04264 D22 1.21185 0.00003 -0.00684 -0.00796 -0.01473 1.19712 D23 1.06603 0.00036 -0.00081 0.00135 0.00051 1.06653 D24 -1.03269 -0.00016 0.00418 -0.00096 0.00311 -1.02959 D25 -3.07203 -0.00030 0.00279 -0.00361 -0.00099 -3.07301 D26 -3.09439 0.00038 -0.00380 -0.00196 -0.00551 -3.09990 D27 1.09008 -0.00014 0.00119 -0.00427 -0.00291 1.08716 D28 -0.94926 -0.00028 -0.00021 -0.00692 -0.00701 -0.95626 D29 1.02931 -0.00011 -0.00268 0.00075 -0.00190 1.02740 D30 -2.19309 0.00151 -0.00726 0.06812 0.06095 -2.13215 D31 -3.10603 -0.00137 -0.00823 -0.01779 -0.02603 -3.13205 D32 -0.04524 0.00025 -0.01282 0.04958 0.03682 -0.00842 D33 -0.98048 -0.00152 -0.00999 -0.01151 -0.02133 -1.00181 D34 2.08031 0.00010 -0.01458 0.05586 0.04152 2.12183 D35 -0.98796 0.00260 0.00299 0.03193 0.03478 -0.95318 D36 1.25213 0.00105 0.00016 0.02629 0.02653 1.27866 D37 -2.88218 -0.00125 0.00220 -0.00363 -0.00180 -2.88398 D38 3.12796 0.00282 0.00505 0.04154 0.04663 -3.10859 D39 -0.91513 0.00127 0.00221 0.03590 0.03839 -0.87674 D40 1.23374 -0.00103 0.00426 0.00598 0.01006 1.24380 D41 1.01569 0.00286 0.00304 0.03756 0.04082 1.05651 D42 -3.02741 0.00132 0.00021 0.03192 0.03258 -2.99483 D43 -0.87853 -0.00098 0.00225 0.00200 0.00424 -0.87429 D44 3.04086 0.00045 0.00672 0.01221 0.01892 3.05978 D45 -1.20912 0.00060 0.00757 0.01710 0.02466 -1.18446 D46 0.94117 -0.00005 0.01173 0.01175 0.02334 0.96451 D47 1.06454 -0.00063 -0.00494 -0.00957 -0.01452 1.05001 D48 3.09774 -0.00049 -0.00410 -0.00468 -0.00879 3.08895 D49 -1.03516 -0.00114 0.00006 -0.01004 -0.01011 -1.04526 D50 -1.07295 0.00039 0.00111 0.00704 0.00810 -1.06485 D51 0.96025 0.00053 0.00195 0.01193 0.01384 0.97409 D52 3.11054 -0.00011 0.00611 0.00657 0.01252 3.12306 D53 0.02125 -0.00191 -0.00379 -0.03346 -0.03716 -0.01591 D54 -2.24791 -0.00050 0.00375 -0.01213 -0.00798 -2.25589 D55 1.99371 -0.00204 0.00022 -0.01344 -0.01222 1.98149 D56 2.17594 -0.00128 -0.00823 -0.01482 -0.02287 2.15308 D57 -0.09321 0.00012 -0.00068 0.00652 0.00631 -0.08690 D58 -2.13478 -0.00141 -0.00422 0.00520 0.00207 -2.13271 D59 -2.08434 -0.00079 -0.00950 -0.00901 -0.01758 -2.10192 D60 1.92969 0.00061 -0.00196 0.01233 0.01160 1.94128 D61 -0.11188 -0.00092 -0.00549 0.01101 0.00735 -0.10453 D62 -2.40050 -0.00198 0.00305 0.01633 0.02038 -2.38012 D63 1.72216 -0.00037 0.01198 0.03083 0.04360 1.76577 D64 -0.34213 -0.00185 0.00863 0.00961 0.01897 -0.32316 D65 2.57609 -0.00217 -0.01485 -0.04032 -0.05491 2.52118 D66 0.56395 -0.00252 -0.01279 -0.04502 -0.05791 0.50604 D67 -1.50396 -0.00407 -0.01777 -0.06870 -0.08568 -1.58965 D68 -0.00453 -0.00022 -0.00126 -0.00787 -0.00915 -0.01368 D69 2.08126 -0.00016 -0.00464 -0.00740 -0.01199 2.06927 D70 -2.13658 0.00027 -0.00408 -0.00255 -0.00655 -2.14313 D71 -2.09349 -0.00010 0.00329 -0.00451 -0.00128 -2.09477 D72 -0.00770 -0.00004 -0.00009 -0.00404 -0.00412 -0.01182 D73 2.05765 0.00040 0.00047 0.00081 0.00132 2.05897 D74 2.12978 -0.00057 0.00233 -0.01240 -0.01014 2.11964 D75 -2.06761 -0.00051 -0.00104 -0.01192 -0.01299 -2.08060 D76 -0.00226 -0.00007 -0.00049 -0.00707 -0.00754 -0.00981 D77 2.67599 0.00052 -0.00292 0.05110 0.04594 2.72192 D78 -1.40117 0.00089 0.00634 0.04331 0.04806 -1.35312 D79 0.71507 -0.00490 -0.00912 -0.04180 -0.05235 0.66272 D80 -2.82408 0.00558 -0.02282 0.04309 0.02286 -2.80122 D81 1.11950 0.01024 0.05216 0.10208 0.14460 1.26410 D82 -0.81145 0.00532 0.00822 0.06384 0.07324 -0.73820 Item Value Threshold Converged? Maximum Force 0.029390 0.000450 NO RMS Force 0.003625 0.000300 NO Maximum Displacement 0.206421 0.001800 NO RMS Displacement 0.030747 0.001200 NO Predicted change in Energy=-6.356044D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.706236 0.277934 0.044482 2 6 0 -1.202718 0.132279 -0.062097 3 6 0 -2.057593 2.578861 0.007033 4 6 0 -3.144986 1.524136 0.072388 5 1 0 -3.315245 -0.611514 0.094119 6 1 0 -4.173731 1.835036 0.152353 7 6 0 -0.773169 0.852533 -1.355163 8 1 0 -1.126833 0.318698 -2.257125 9 6 0 -1.283120 2.345555 -1.303709 10 1 0 -1.830876 2.645038 -2.204208 11 1 0 -2.450145 3.611661 0.041635 12 1 0 -0.878507 -0.926575 -0.093339 13 6 0 -1.100769 2.317948 1.202184 14 1 0 -0.247030 3.024056 1.129448 15 1 0 -1.618457 2.531354 2.152729 16 6 0 -0.583983 0.869152 1.154713 17 1 0 0.520851 0.866305 1.046512 18 1 0 -0.822667 0.326797 2.085241 19 6 0 0.934350 2.302587 -1.901491 20 1 0 1.930025 2.601054 -1.608994 21 1 0 0.727187 2.338928 -2.978580 22 8 0 0.670334 0.949008 -1.453104 23 8 0 -0.020474 3.105293 -1.231130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514312 0.000000 3 C 2.390901 2.592557 0.000000 4 C 1.321477 2.393273 1.516291 0.000000 5 H 1.079107 2.245084 3.430417 2.142536 0.000000 6 H 2.142369 3.431077 2.247762 1.077668 2.593452 7 C 2.454775 1.541200 2.546670 2.848591 3.272002 8 H 2.791696 2.204236 3.331825 3.309479 3.344068 9 C 2.849199 2.539026 1.540222 2.456607 3.850677 10 H 3.380243 3.361127 2.223818 2.857655 4.253327 11 H 3.343551 3.697693 1.105428 2.200343 4.311190 12 H 2.193269 1.107819 3.699784 3.342212 2.464162 13 C 2.842439 2.527043 1.553054 2.466861 3.835813 14 H 3.842660 3.270396 2.176271 3.430056 4.868595 15 H 3.271983 3.291481 2.190687 2.769945 4.122449 16 C 2.467005 1.551271 2.532154 2.856426 3.282838 17 H 3.429918 2.176809 3.265232 3.849678 4.219790 18 H 2.777574 2.189369 3.303904 3.298237 3.325348 19 C 4.597815 3.558183 3.559567 4.598170 5.525713 20 H 5.442958 4.278062 4.302689 5.453672 6.382322 21 H 5.017469 4.135179 4.089799 4.996601 5.872635 22 O 3.754242 2.471896 3.497143 4.149044 4.551260 23 O 4.102982 3.406339 2.441318 3.736548 5.140667 6 7 8 9 10 6 H 0.000000 7 C 3.847303 0.000000 8 H 4.169946 1.106161 0.000000 9 C 3.276641 1.578548 2.245346 0.000000 10 H 3.420300 2.247820 2.431118 1.095730 0.000000 11 H 2.477783 3.517966 4.228363 2.185159 2.522234 12 H 4.306432 2.183694 2.508852 3.512199 4.256665 13 C 3.283055 2.965601 3.995560 2.512671 3.499079 14 H 4.217519 3.341501 4.422882 2.730220 3.710186 15 H 3.319005 3.979730 4.958261 3.477633 4.363593 16 C 3.850188 2.517051 3.498331 2.951677 3.998858 17 H 4.876173 2.728135 3.732124 3.311500 4.388814 18 H 4.152165 3.480694 4.353013 3.971446 4.978965 19 C 5.525339 2.305809 2.882840 2.297034 2.802745 20 H 6.398825 3.229398 3.869574 3.237712 3.807964 21 H 5.837435 2.663817 2.835351 2.616596 2.690175 22 O 5.179527 1.450035 2.067257 2.405961 3.113956 23 O 4.558193 2.378416 3.168881 1.475379 2.106245 11 12 13 14 15 11 H 0.000000 12 H 4.804566 0.000000 13 C 2.200315 3.500673 0.000000 14 H 2.526328 4.183474 1.110292 0.000000 15 H 2.513063 4.189227 1.103212 1.780637 0.000000 16 C 3.498980 2.206585 1.538938 2.181235 2.197518 17 H 4.168162 2.543990 2.182006 2.291813 2.927924 18 H 4.197064 2.514015 2.195863 2.918922 2.344762 19 C 4.116336 4.121087 3.711435 3.332082 4.796442 20 H 4.788715 4.757019 4.143499 3.523856 5.171763 21 H 4.564755 4.643962 4.562966 4.277195 5.645300 22 O 4.365931 2.786698 3.472947 3.437580 4.554603 23 O 2.789200 4.276301 2.776323 2.372816 3.785955 16 17 18 19 20 16 C 0.000000 17 H 1.110123 0.000000 18 H 1.103178 1.781872 0.000000 19 C 3.701413 3.305240 4.783816 0.000000 20 H 4.117984 3.470855 5.137794 1.079817 0.000000 21 H 4.578594 4.290986 5.665069 1.097433 1.841547 22 O 2.894892 2.505447 3.890512 1.450149 2.083357 23 O 3.318149 3.239406 4.400213 1.416125 2.049752 21 22 23 21 H 0.000000 22 O 2.064506 0.000000 23 O 2.049365 2.275094 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 1.977557 0.729589 -0.726493 2 6 0 0.795898 1.298943 0.030250 3 6 0 0.831987 -1.287317 -0.146695 4 6 0 1.994284 -0.588146 -0.824459 5 1 0 2.716993 1.406061 -1.126609 6 1 0 2.749602 -1.180372 -1.314491 7 6 0 -0.475183 0.826511 -0.702183 8 1 0 -0.577008 1.305173 -1.694206 9 6 0 -0.456875 -0.749145 -0.795915 10 1 0 -0.634011 -1.122482 -1.810739 11 1 0 0.874775 -2.388376 -0.235067 12 1 0 0.814823 2.405499 0.079611 13 6 0 0.852778 -0.857982 1.345691 14 1 0 -0.039043 -1.288600 1.847662 15 1 0 1.741564 -1.278232 1.846217 16 6 0 0.819504 0.676976 1.451179 17 1 0 -0.094263 0.997884 1.993786 18 1 0 1.686398 1.059726 2.015979 19 6 0 -2.499913 -0.041095 -0.020657 20 1 0 -3.180436 -0.068969 0.817268 21 1 0 -2.970125 -0.053884 -1.012168 22 8 0 -1.671203 1.146681 0.052553 23 8 0 -1.594983 -1.127110 0.063502 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0538821 1.1578966 1.0531532 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 388.6850838214 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\ps4615\Desktop\TS comp lab\Exercise 2 - exo - real\start from product\product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001003 0.001856 0.000268 Ang= -0.24 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = -0.106387967862 A.U. after 13 cycles NFock= 12 Conv=0.44D-08 -V/T= 0.9972 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 0.005038773 -0.025365470 -0.003001590 2 6 0.005779401 -0.005698995 0.003931904 3 6 -0.000739463 0.004590329 0.003016835 4 6 -0.010183552 0.023968746 -0.000800913 5 1 0.000084111 -0.001242317 0.000524096 6 1 -0.001111958 0.001289679 0.000464120 7 6 -0.007256804 0.004257480 -0.004066920 8 1 0.001548176 -0.000350886 -0.000354719 9 6 0.013052708 -0.005058607 0.006346256 10 1 0.000300389 0.002920257 -0.001325906 11 1 -0.000997829 0.001266046 0.000582720 12 1 0.000686685 -0.000551773 0.001140686 13 6 0.001357711 0.003872934 0.000709205 14 1 -0.000776084 -0.000214629 0.000574129 15 1 0.000275930 -0.000602966 -0.000745936 16 6 0.002848888 -0.002052258 0.000073176 17 1 -0.000971284 -0.000500637 0.000331852 18 1 0.000104826 0.000586545 -0.000593245 19 6 0.000945126 -0.007777442 -0.006271216 20 1 0.005447086 -0.000066764 0.005252184 21 1 0.004519708 0.000617954 -0.005947842 22 8 -0.001594015 0.000716987 -0.000042517 23 8 -0.018358530 0.005395785 0.000203642 ------------------------------------------------------------------- Cartesian Forces: Max 0.025365470 RMS 0.005937262 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025475034 RMS 0.002908231 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= -4.85D-03 DEPred=-6.36D-03 R= 7.63D-01 TightC=F SS= 1.41D+00 RLast= 3.96D-01 DXNew= 4.0363D+00 1.1877D+00 Trust test= 7.63D-01 RLast= 3.96D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00443 0.00510 0.00783 0.01064 0.01129 Eigenvalues --- 0.02094 0.02557 0.02827 0.03237 0.03665 Eigenvalues --- 0.04219 0.04405 0.04575 0.04907 0.05154 Eigenvalues --- 0.05198 0.05256 0.05915 0.06367 0.06975 Eigenvalues --- 0.07515 0.07726 0.07905 0.07974 0.08103 Eigenvalues --- 0.08307 0.08778 0.09346 0.09475 0.10103 Eigenvalues --- 0.10764 0.11976 0.12480 0.15206 0.15933 Eigenvalues --- 0.16028 0.16149 0.19088 0.23756 0.25608 Eigenvalues --- 0.26495 0.27159 0.27490 0.27681 0.29665 Eigenvalues --- 0.29913 0.30921 0.31431 0.31458 0.31485 Eigenvalues --- 0.31567 0.31581 0.31581 0.31582 0.31582 Eigenvalues --- 0.31593 0.32308 0.35951 0.37201 0.39606 Eigenvalues --- 0.51962 0.61697 0.63307 RFO step: Lambda=-4.01950214D-03 EMin= 4.42549815D-03 Quartic linear search produced a step of -0.11057. Iteration 1 RMS(Cart)= 0.02175740 RMS(Int)= 0.00045524 Iteration 2 RMS(Cart)= 0.00054226 RMS(Int)= 0.00012975 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00012975 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86164 0.00265 0.00006 0.00961 0.00972 2.87135 R2 2.49723 0.02548 0.00744 0.04314 0.05060 2.54783 R3 2.03922 0.00100 0.00087 -0.00226 -0.00139 2.03783 R4 2.91245 0.00439 0.00252 0.00301 0.00558 2.91803 R5 2.09347 0.00070 -0.00096 0.00430 0.00335 2.09682 R6 2.93148 0.00166 0.00042 0.00308 0.00349 2.93497 R7 2.86537 0.00142 0.00057 0.00533 0.00588 2.87126 R8 2.91060 0.00422 0.00230 0.00247 0.00475 2.91535 R9 2.08896 0.00156 -0.00080 0.00633 0.00553 2.09448 R10 2.93485 0.00226 0.00095 0.00119 0.00211 2.93695 R11 2.03650 0.00147 0.00082 -0.00072 0.00010 2.03660 R12 2.09034 -0.00004 -0.00057 0.00077 0.00021 2.09055 R13 2.98302 0.00211 0.00443 -0.02943 -0.02487 2.95815 R14 2.74017 -0.00003 -0.00286 -0.00209 -0.00491 2.73525 R15 2.07063 0.00174 -0.00019 0.00020 0.00002 2.07064 R16 2.78806 -0.00780 -0.00206 -0.03246 -0.03453 2.75353 R17 2.09815 -0.00077 -0.00052 -0.00083 -0.00135 2.09680 R18 2.08477 -0.00089 0.00028 -0.00379 -0.00351 2.08126 R19 2.90817 0.00557 -0.00001 0.01166 0.01159 2.91976 R20 2.09783 -0.00100 -0.00025 -0.00234 -0.00260 2.09523 R21 2.08470 -0.00081 0.00026 -0.00348 -0.00322 2.08148 R22 2.04056 0.00643 0.00177 0.00689 0.00866 2.04922 R23 2.07385 0.00500 -0.00071 0.01544 0.01473 2.08857 R24 2.74038 -0.00108 0.00493 -0.03822 -0.03338 2.70700 R25 2.67609 0.01168 -0.00728 0.02409 0.01679 2.69287 A1 2.00627 -0.00267 0.00052 -0.00891 -0.00832 1.99795 A2 2.07636 0.00058 -0.00050 0.00052 0.00006 2.07642 A3 2.20055 0.00209 -0.00035 0.00849 0.00818 2.20873 A4 1.86588 -0.00062 -0.00123 -0.00988 -0.01108 1.85480 A5 1.96545 -0.00104 0.00051 0.00353 0.00403 1.96948 A6 1.87038 0.00186 0.00143 0.00160 0.00304 1.87342 A7 1.91926 0.00180 0.00198 0.00498 0.00700 1.92626 A8 1.90176 -0.00243 -0.00163 -0.00151 -0.00320 1.89855 A9 1.93843 0.00030 -0.00116 0.00066 -0.00053 1.93790 A10 1.86703 0.00009 -0.00331 0.00493 0.00149 1.86851 A11 1.97564 -0.00161 0.00116 -0.00610 -0.00492 1.97072 A12 1.86690 0.00191 0.00126 0.00068 0.00199 1.86889 A13 1.92487 0.00163 0.00340 -0.00196 0.00148 1.92635 A14 1.89616 -0.00291 -0.00099 -0.00600 -0.00690 1.88926 A15 1.93014 0.00076 -0.00170 0.00826 0.00650 1.93664 A16 2.00090 -0.00207 -0.00025 -0.00214 -0.00243 1.99847 A17 2.20256 0.00195 0.00006 0.00668 0.00677 2.20933 A18 2.07957 0.00011 -0.00016 -0.00405 -0.00419 2.07538 A19 1.94924 0.00004 0.00052 0.01034 0.01050 1.95974 A20 1.90141 0.00186 -0.00074 0.01413 0.01326 1.91468 A21 1.94466 -0.00283 0.00227 -0.02806 -0.02581 1.91886 A22 1.96032 0.00124 -0.00255 0.01620 0.01335 1.97367 A23 1.87058 0.00033 0.00068 -0.00887 -0.00798 1.86260 A24 1.83472 -0.00081 -0.00022 -0.00590 -0.00613 1.82859 A25 1.91075 0.00173 0.00160 0.00320 0.00475 1.91551 A26 1.98954 -0.00024 0.00250 -0.00481 -0.00258 1.98696 A27 1.88648 -0.00182 -0.00148 -0.00499 -0.00647 1.88001 A28 1.97492 0.00007 -0.00184 0.01039 0.00877 1.98369 A29 1.78460 0.00130 -0.00349 0.02912 0.02547 1.81007 A30 1.90446 -0.00104 0.00200 -0.03066 -0.02883 1.87562 A31 1.89281 -0.00032 0.00012 0.00172 0.00185 1.89466 A32 1.91926 -0.00036 -0.00057 -0.00028 -0.00086 1.91840 A33 1.91911 0.00130 0.00165 -0.00151 0.00012 1.91922 A34 1.86947 0.00015 -0.00032 -0.00029 -0.00060 1.86886 A35 1.91610 -0.00080 -0.00047 0.00429 0.00380 1.91990 A36 1.94579 -0.00002 -0.00046 -0.00371 -0.00415 1.94164 A37 1.91500 0.00158 0.00124 0.00422 0.00548 1.92048 A38 1.89577 -0.00042 -0.00024 0.00040 0.00012 1.89589 A39 1.91964 -0.00057 -0.00023 -0.00224 -0.00246 1.91718 A40 1.91732 -0.00086 -0.00025 0.00318 0.00289 1.92021 A41 1.94353 0.00005 -0.00040 -0.00344 -0.00383 1.93970 A42 1.87159 0.00015 -0.00015 -0.00218 -0.00232 1.86927 A43 2.01613 -0.00094 0.00598 -0.01246 -0.00633 2.00981 A44 1.91997 -0.00127 -0.00056 -0.01064 -0.01082 1.90914 A45 1.91432 0.00066 -0.00787 0.00967 0.00219 1.91651 A46 1.87550 0.00149 -0.01121 0.02368 0.01245 1.88795 A47 1.89500 0.00392 0.01535 -0.02850 -0.01319 1.88181 A48 1.83378 -0.00415 -0.00294 0.02151 0.01810 1.85188 A49 1.83820 0.00267 -0.00183 0.01413 0.01178 1.84998 A50 1.83574 0.00207 0.00189 -0.00299 -0.00191 1.83383 D1 -1.02118 0.00047 -0.00178 0.00652 0.00475 -1.01643 D2 -3.13088 -0.00072 -0.00372 0.00480 0.00105 -3.12982 D3 1.01566 -0.00173 -0.00358 0.00064 -0.00296 1.01270 D4 2.12459 0.00114 0.00645 -0.01969 -0.01318 2.11141 D5 0.01489 -0.00005 0.00452 -0.02141 -0.01687 -0.00198 D6 -2.12176 -0.00106 0.00465 -0.02556 -0.02089 -2.14265 D7 -0.01072 0.00002 0.00128 -0.00357 -0.00226 -0.01298 D8 -3.13287 0.00059 0.00881 -0.03337 -0.02465 3.12566 D9 3.12636 -0.00071 -0.00764 0.02477 0.01724 -3.13959 D10 0.00420 -0.00013 -0.00011 -0.00503 -0.00516 -0.00095 D11 -1.20130 -0.00024 0.00162 -0.01475 -0.01320 -1.21450 D12 0.97421 0.00271 -0.00180 0.02332 0.02163 0.99584 D13 2.99052 0.00124 -0.00122 0.00868 0.00737 2.99789 D14 0.93753 -0.00083 0.00263 -0.01367 -0.01111 0.92643 D15 3.11305 0.00212 -0.00078 0.02440 0.02371 3.13676 D16 -1.15383 0.00065 -0.00021 0.00976 0.00945 -1.14438 D17 3.06594 -0.00088 0.00138 -0.01067 -0.00941 3.05654 D18 -1.04173 0.00207 -0.00203 0.02740 0.02542 -1.01632 D19 0.97458 0.00060 -0.00146 0.01276 0.01116 0.98573 D20 -0.94652 -0.00065 0.00146 0.00026 0.00169 -0.94483 D21 -3.04264 -0.00029 0.00118 -0.00638 -0.00522 -3.04785 D22 1.19712 0.00010 0.00163 -0.00273 -0.00111 1.19602 D23 1.06653 -0.00162 -0.00006 -0.01123 -0.01130 1.05524 D24 -1.02959 -0.00125 -0.00034 -0.01787 -0.01820 -1.04779 D25 -3.07301 -0.00087 0.00011 -0.01422 -0.01409 -3.08710 D26 -3.09990 -0.00078 0.00061 -0.00559 -0.00502 -3.10493 D27 1.08716 -0.00042 0.00032 -0.01223 -0.01192 1.07524 D28 -0.95626 -0.00004 0.00077 -0.00858 -0.00782 -0.96408 D29 1.02740 -0.00071 0.00021 -0.00543 -0.00519 1.02221 D30 -2.13215 -0.00122 -0.00674 0.02223 0.01548 -2.11667 D31 -3.13205 0.00039 0.00288 -0.00828 -0.00538 -3.13744 D32 -0.00842 -0.00012 -0.00407 0.01939 0.01529 0.00687 D33 -1.00181 0.00166 0.00236 -0.00125 0.00107 -1.00073 D34 2.12183 0.00116 -0.00459 0.02641 0.02174 2.14357 D35 -0.95318 -0.00120 -0.00385 0.01765 0.01377 -0.93942 D36 1.27866 0.00016 -0.00293 0.03057 0.02762 1.30628 D37 -2.88398 -0.00264 0.00020 -0.01532 -0.01500 -2.89898 D38 -3.10859 -0.00028 -0.00516 0.02315 0.01796 -3.09063 D39 -0.87674 0.00108 -0.00424 0.03607 0.03181 -0.84494 D40 1.24380 -0.00173 -0.00111 -0.00982 -0.01081 1.23299 D41 1.05651 -0.00037 -0.00451 0.01801 0.01344 1.06994 D42 -2.99483 0.00099 -0.00360 0.03093 0.02729 -2.96755 D43 -0.87429 -0.00181 -0.00047 -0.01496 -0.01533 -0.88962 D44 3.05978 0.00051 -0.00209 0.01597 0.01384 3.07363 D45 -1.18446 0.00030 -0.00273 0.01646 0.01370 -1.17077 D46 0.96451 0.00090 -0.00258 0.01059 0.00799 0.97250 D47 1.05001 0.00086 0.00161 0.01284 0.01450 1.06451 D48 3.08895 0.00065 0.00097 0.01333 0.01436 3.10331 D49 -1.04526 0.00126 0.00112 0.00747 0.00865 -1.03661 D50 -1.06485 0.00025 -0.00090 0.01399 0.01310 -1.05174 D51 0.97409 0.00004 -0.00153 0.01448 0.01296 0.98705 D52 3.12306 0.00064 -0.00138 0.00861 0.00725 3.13032 D53 -0.01591 -0.00118 0.00411 -0.02829 -0.02435 -0.04026 D54 -2.25589 -0.00234 0.00088 -0.03266 -0.03187 -2.28775 D55 1.98149 -0.00192 0.00135 -0.01848 -0.01707 1.96442 D56 2.15308 0.00110 0.00253 0.00659 0.00910 2.16218 D57 -0.08690 -0.00007 -0.00070 0.00221 0.00159 -0.08531 D58 -2.13271 0.00036 -0.00023 0.01639 0.01639 -2.11632 D59 -2.10192 0.00164 0.00194 0.00069 0.00261 -2.09931 D60 1.94128 0.00048 -0.00128 -0.00369 -0.00490 1.93638 D61 -0.10453 0.00090 -0.00081 0.01049 0.00990 -0.09463 D62 -2.38012 -0.00242 -0.00225 0.02173 0.01955 -2.36057 D63 1.76577 -0.00095 -0.00482 0.03208 0.02722 1.79298 D64 -0.32316 -0.00213 -0.00210 0.02070 0.01879 -0.30437 D65 2.52118 0.00030 0.00607 -0.03738 -0.03141 2.48977 D66 0.50604 -0.00154 0.00640 -0.05254 -0.04610 0.45994 D67 -1.58965 -0.00183 0.00947 -0.06597 -0.05609 -1.64574 D68 -0.01368 -0.00012 0.00101 -0.00832 -0.00728 -0.02096 D69 2.06927 -0.00019 0.00133 -0.00327 -0.00194 2.06733 D70 -2.14313 -0.00052 0.00072 -0.00608 -0.00536 -2.14849 D71 -2.09477 -0.00003 0.00014 -0.01214 -0.01199 -2.10676 D72 -0.01182 -0.00010 0.00046 -0.00710 -0.00664 -0.01847 D73 2.05897 -0.00044 -0.00015 -0.00991 -0.01006 2.04890 D74 2.11964 0.00031 0.00112 -0.01223 -0.01109 2.10855 D75 -2.08060 0.00024 0.00144 -0.00719 -0.00574 -2.08634 D76 -0.00981 -0.00009 0.00083 -0.01000 -0.00916 -0.01897 D77 2.72192 -0.00390 -0.00508 -0.03618 -0.04141 2.68052 D78 -1.35312 -0.00489 -0.00531 -0.04258 -0.04802 -1.40113 D79 0.66272 -0.00174 0.00579 -0.05419 -0.04854 0.61418 D80 -2.80122 0.00543 -0.00253 0.06506 0.06266 -2.73856 D81 1.26410 0.00341 -0.01599 0.09418 0.07827 1.34237 D82 -0.73820 0.00199 -0.00810 0.06924 0.06110 -0.67711 Item Value Threshold Converged? Maximum Force 0.025475 0.000450 NO RMS Force 0.002908 0.000300 NO Maximum Displacement 0.150941 0.001800 NO RMS Displacement 0.021880 0.001200 NO Predicted change in Energy=-2.209547D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.705809 0.259244 0.056249 2 6 0 -1.197149 0.124751 -0.064581 3 6 0 -2.060864 2.584557 0.005116 4 6 0 -3.152845 1.530945 0.083017 5 1 0 -3.308132 -0.634242 0.098418 6 1 0 -4.180282 1.849376 0.149809 7 6 0 -0.800588 0.854443 -1.366386 8 1 0 -1.147531 0.318716 -2.269969 9 6 0 -1.289346 2.340436 -1.308352 10 1 0 -1.830195 2.660766 -2.205855 11 1 0 -2.456854 3.619371 0.033356 12 1 0 -0.860039 -0.931919 -0.096125 13 6 0 -1.092617 2.327155 1.193258 14 1 0 -0.245497 3.039946 1.119217 15 1 0 -1.605342 2.532011 2.146216 16 6 0 -0.567551 0.874987 1.140795 17 1 0 0.534806 0.874004 1.021912 18 1 0 -0.793044 0.337110 2.075185 19 6 0 0.926745 2.285825 -1.873627 20 1 0 1.916456 2.564594 -1.529119 21 1 0 0.773722 2.351947 -2.966209 22 8 0 0.640870 0.943590 -1.462906 23 8 0 -0.052708 3.108506 -1.245524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519454 0.000000 3 C 2.413638 2.607970 0.000000 4 C 1.348251 2.413278 1.519404 0.000000 5 H 1.078373 2.249197 3.453266 2.170803 0.000000 6 H 2.170563 3.452445 2.247968 1.077723 2.632802 7 C 2.451126 1.544153 2.542166 2.844563 3.263374 8 H 2.800546 2.214458 3.338297 3.320742 3.344486 9 C 2.863540 2.542583 1.542735 2.462480 3.860467 10 H 3.413374 3.378931 2.224277 2.874863 4.283813 11 H 3.369415 3.716022 1.108352 2.201907 4.338448 12 H 2.202034 1.109590 3.717235 3.369681 2.473786 13 C 2.858572 2.538438 1.554168 2.472068 3.857078 14 H 3.862039 3.287154 2.178109 3.435617 4.890953 15 H 3.277874 3.293804 2.189651 2.766530 4.137406 16 C 2.475385 1.553119 2.538185 2.869307 3.297743 17 H 3.436861 2.177502 3.270683 3.861588 4.230344 18 H 2.782236 2.187920 3.308107 3.310987 3.343172 19 C 4.585510 3.528997 3.541853 4.587085 5.509078 20 H 5.403088 4.218086 4.263021 5.418969 6.338592 21 H 5.061797 4.155019 4.113120 5.038824 5.913611 22 O 3.738505 2.450332 3.485287 4.138495 4.530111 23 O 4.105100 3.406929 2.423079 3.723516 5.139273 6 7 8 9 10 6 H 0.000000 7 C 3.835501 0.000000 8 H 4.170830 1.106270 0.000000 9 C 3.274886 1.565385 2.243250 0.000000 10 H 3.424969 2.242232 2.440356 1.095738 0.000000 11 H 2.473185 3.513876 4.232488 2.190646 2.515093 12 H 4.338214 2.192758 2.524349 3.515979 4.277798 13 C 3.294045 2.967481 4.003846 2.509368 3.494179 14 H 4.223712 3.356006 4.439070 2.733501 3.702857 15 H 3.328956 3.974952 4.960943 3.474276 4.359777 16 C 3.870829 2.518072 3.504159 2.943951 3.997918 17 H 4.893257 2.736353 3.738326 3.302738 4.382263 18 H 4.179402 3.480245 4.359629 3.963326 4.980198 19 C 5.510581 2.299963 2.886039 2.287702 2.802084 20 H 6.364004 3.214565 3.870509 3.221204 3.808493 21 H 5.874036 2.698222 2.882705 2.646672 2.730181 22 O 5.163798 1.447434 2.059174 2.387635 3.099489 23 O 4.535331 2.377969 3.167184 1.457104 2.069340 11 12 13 14 15 11 H 0.000000 12 H 4.825021 0.000000 13 C 2.208242 3.512573 0.000000 14 H 2.530795 4.198861 1.109579 0.000000 15 H 2.524203 4.193135 1.101354 1.778174 0.000000 16 C 3.511058 2.209170 1.545069 2.188888 2.198547 17 H 4.179032 2.541054 2.188496 2.304267 2.931430 18 H 4.208392 2.515852 2.197230 2.918734 2.341467 19 C 4.106540 4.087296 3.672236 3.301510 4.757227 20 H 4.762323 4.689137 4.064756 3.451621 5.090404 21 H 4.586979 4.657288 4.559057 4.266480 5.641742 22 O 4.358268 2.763758 3.460410 3.442051 4.538096 23 O 2.770638 4.277609 2.763978 2.373577 3.774509 16 17 18 19 20 16 C 0.000000 17 H 1.108749 0.000000 18 H 1.101474 1.777871 0.000000 19 C 3.648304 3.245150 4.727397 0.000000 20 H 4.019142 3.357799 5.029323 1.084401 0.000000 21 H 4.565951 4.259871 5.650662 1.105225 1.848320 22 O 2.871280 2.488054 3.865491 1.432484 2.063772 23 O 3.308804 3.237195 4.388148 1.425007 2.062492 21 22 23 21 H 0.000000 22 O 2.064228 0.000000 23 O 2.053320 2.283674 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 1.985635 0.746417 -0.711186 2 6 0 0.788315 1.307957 0.037038 3 6 0 0.826857 -1.293445 -0.143874 4 6 0 2.000622 -0.597935 -0.812551 5 1 0 2.717445 1.428947 -1.113050 6 1 0 2.745505 -1.196236 -1.311221 7 6 0 -0.464401 0.818736 -0.721761 8 1 0 -0.570611 1.301571 -1.711419 9 6 0 -0.457443 -0.744715 -0.799235 10 1 0 -0.643028 -1.135884 -1.805807 11 1 0 0.867638 -2.396914 -0.239478 12 1 0 0.797015 2.416044 0.094097 13 6 0 0.832580 -0.864204 1.349832 14 1 0 -0.057407 -1.302690 1.846641 15 1 0 1.720542 -1.275652 1.855021 16 6 0 0.791616 0.676664 1.456066 17 1 0 -0.127266 0.996180 1.987941 18 1 0 1.648961 1.057944 2.032978 19 6 0 -2.477983 -0.027576 -0.001294 20 1 0 -3.119494 -0.042096 0.872879 21 1 0 -3.005999 -0.051954 -0.971926 22 8 0 -1.656625 1.145596 0.031120 23 8 0 -1.584386 -1.136928 0.037021 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0409185 1.1671033 1.0582782 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 388.8253760797 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\ps4615\Desktop\TS comp lab\Exercise 2 - exo - real\start from product\product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000288 0.002479 0.000178 Ang= -0.29 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = -0.108562525245 A.U. after 12 cycles NFock= 11 Conv=0.75D-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 -0.002018859 0.007835470 -0.002820441 2 6 -0.000755205 -0.002280450 0.004166980 3 6 -0.003259006 0.000235173 0.004284619 4 6 0.003710972 -0.007099367 -0.002658724 5 1 -0.000088815 0.000886265 0.001086436 6 1 0.000182824 -0.000742849 0.001120113 7 6 -0.005371789 -0.001860193 -0.002265249 8 1 0.000258232 -0.000331229 0.000236100 9 6 0.001113639 -0.001094131 0.005839846 10 1 -0.002535033 0.001316440 -0.002268406 11 1 0.000090138 -0.000344091 0.000756083 12 1 0.000007557 0.000991601 0.000788683 13 6 0.001137404 0.000621216 -0.000690172 14 1 -0.000605782 -0.000647031 0.000326649 15 1 -0.000088330 -0.000457869 -0.000004987 16 6 0.000739418 0.000184046 -0.001007542 17 1 -0.000708836 -0.000010429 0.000077144 18 1 -0.000204736 0.000279932 0.000101622 19 6 0.005365845 0.001975333 -0.011111637 20 1 0.003418777 0.000735236 0.004591099 21 1 0.004525185 0.000306685 -0.002121084 22 8 0.000634306 -0.005152017 0.001526898 23 8 -0.005547905 0.004652258 0.000045973 ------------------------------------------------------------------- Cartesian Forces: Max 0.011111637 RMS 0.002929661 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009721033 RMS 0.001784592 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 -- RFO/linear search Update second derivatives using D2CorX and points 7 8 9 DE= -2.17D-03 DEPred=-2.21D-03 R= 9.84D-01 TightC=F SS= 1.41D+00 RLast= 2.30D-01 DXNew= 4.0363D+00 6.9112D-01 Trust test= 9.84D-01 RLast= 2.30D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00443 0.00512 0.00782 0.01088 0.01164 Eigenvalues --- 0.02077 0.02400 0.02804 0.03114 0.03591 Eigenvalues --- 0.04157 0.04366 0.04551 0.04867 0.05146 Eigenvalues --- 0.05210 0.05241 0.05866 0.06490 0.07053 Eigenvalues --- 0.07590 0.07760 0.07953 0.07976 0.08219 Eigenvalues --- 0.08569 0.08843 0.09302 0.09840 0.10043 Eigenvalues --- 0.10797 0.11936 0.12426 0.15209 0.15855 Eigenvalues --- 0.15996 0.16146 0.19039 0.22535 0.25605 Eigenvalues --- 0.26812 0.27192 0.27438 0.27561 0.29673 Eigenvalues --- 0.29952 0.30881 0.31247 0.31473 0.31524 Eigenvalues --- 0.31580 0.31581 0.31582 0.31582 0.31592 Eigenvalues --- 0.31661 0.32247 0.35935 0.36887 0.38272 Eigenvalues --- 0.52946 0.59089 0.72614 RFO step: Lambda=-1.51677226D-03 EMin= 4.42744106D-03 Quartic linear search produced a step of 0.04972. Iteration 1 RMS(Cart)= 0.01093518 RMS(Int)= 0.00014666 Iteration 2 RMS(Cart)= 0.00017552 RMS(Int)= 0.00005903 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00005903 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87135 -0.00029 0.00048 -0.00002 0.00048 2.87183 R2 2.54783 -0.00743 0.00252 -0.00936 -0.00682 2.54100 R3 2.03783 -0.00064 -0.00007 -0.00373 -0.00379 2.03404 R4 2.91803 0.00237 0.00028 0.00886 0.00913 2.92716 R5 2.09682 -0.00096 0.00017 -0.00245 -0.00229 2.09453 R6 2.93497 -0.00080 0.00017 -0.00245 -0.00229 2.93268 R7 2.87126 -0.00058 0.00029 -0.00133 -0.00104 2.87022 R8 2.91535 0.00320 0.00024 0.01244 0.01267 2.92801 R9 2.09448 -0.00033 0.00027 0.00037 0.00065 2.09513 R10 2.93695 -0.00036 0.00010 -0.00233 -0.00221 2.93474 R11 2.03660 -0.00032 0.00001 -0.00207 -0.00207 2.03454 R12 2.09055 -0.00011 0.00001 -0.00105 -0.00104 2.08951 R13 2.95815 0.00166 -0.00124 -0.00886 -0.01016 2.94799 R14 2.73525 0.00544 -0.00024 0.00598 0.00575 2.74100 R15 2.07064 0.00349 0.00000 0.00792 0.00792 2.07857 R16 2.75353 0.00343 -0.00172 -0.01204 -0.01379 2.73974 R17 2.09680 -0.00090 -0.00007 -0.00382 -0.00389 2.09291 R18 2.08126 -0.00005 -0.00017 -0.00204 -0.00222 2.07904 R19 2.91976 -0.00108 0.00058 -0.00154 -0.00096 2.91880 R20 2.09523 -0.00071 -0.00013 -0.00376 -0.00389 2.09134 R21 2.08148 -0.00001 -0.00016 -0.00177 -0.00193 2.07955 R22 2.04922 0.00477 0.00043 0.01481 0.01524 2.06446 R23 2.08857 0.00149 0.00073 0.01096 0.01170 2.10027 R24 2.70700 0.00743 -0.00166 0.02226 0.02064 2.72764 R25 2.69287 0.00972 0.00083 0.02238 0.02323 2.71610 A1 1.99795 0.00124 -0.00041 -0.00002 -0.00045 1.99750 A2 2.07642 0.00003 0.00000 0.00093 0.00092 2.07734 A3 2.20873 -0.00126 0.00041 -0.00080 -0.00040 2.20833 A4 1.85480 -0.00102 -0.00055 -0.01212 -0.01268 1.84212 A5 1.96948 0.00083 0.00020 0.00443 0.00465 1.97413 A6 1.87342 -0.00013 0.00015 0.00658 0.00673 1.88015 A7 1.92626 -0.00022 0.00035 0.00543 0.00580 1.93206 A8 1.89855 0.00121 -0.00016 0.00149 0.00133 1.89989 A9 1.93790 -0.00063 -0.00003 -0.00603 -0.00607 1.93183 A10 1.86851 -0.00095 0.00007 -0.00428 -0.00424 1.86428 A11 1.97072 0.00066 -0.00024 -0.00239 -0.00262 1.96811 A12 1.86889 -0.00005 0.00010 0.00361 0.00372 1.87261 A13 1.92635 0.00011 0.00007 0.00472 0.00481 1.93116 A14 1.88926 0.00073 -0.00034 -0.00032 -0.00066 1.88860 A15 1.93664 -0.00050 0.00032 -0.00142 -0.00111 1.93553 A16 1.99847 0.00106 -0.00012 0.00346 0.00331 2.00178 A17 2.20933 -0.00122 0.00034 -0.00183 -0.00150 2.20783 A18 2.07538 0.00016 -0.00021 -0.00160 -0.00182 2.07357 A19 1.95974 -0.00013 0.00052 0.00242 0.00280 1.96254 A20 1.91468 -0.00105 0.00066 0.00266 0.00326 1.91794 A21 1.91886 -0.00028 -0.00128 -0.01500 -0.01624 1.90262 A22 1.97367 0.00100 0.00066 0.01269 0.01328 1.98695 A23 1.86260 0.00031 -0.00040 0.00009 -0.00026 1.86234 A24 1.82859 0.00020 -0.00030 -0.00445 -0.00486 1.82373 A25 1.91551 -0.00089 0.00024 -0.00273 -0.00252 1.91298 A26 1.98696 -0.00025 -0.00013 -0.00733 -0.00744 1.97952 A27 1.88001 0.00130 -0.00032 0.00635 0.00604 1.88605 A28 1.98369 0.00046 0.00044 0.00347 0.00388 1.98758 A29 1.81007 -0.00017 0.00127 0.01672 0.01787 1.82794 A30 1.87562 -0.00035 -0.00143 -0.01422 -0.01570 1.85992 A31 1.89466 0.00024 0.00009 0.00441 0.00451 1.89917 A32 1.91840 0.00010 -0.00004 -0.00077 -0.00085 1.91754 A33 1.91922 -0.00013 0.00001 -0.00167 -0.00167 1.91755 A34 1.86886 0.00003 -0.00003 0.00194 0.00192 1.87078 A35 1.91990 0.00049 0.00019 0.00309 0.00326 1.92316 A36 1.94164 -0.00070 -0.00021 -0.00663 -0.00683 1.93481 A37 1.92048 0.00003 0.00027 0.00240 0.00263 1.92311 A38 1.89589 0.00000 0.00001 0.00110 0.00109 1.89698 A39 1.91718 0.00013 -0.00012 -0.00089 -0.00099 1.91619 A40 1.92021 0.00062 0.00014 0.00258 0.00274 1.92295 A41 1.93970 -0.00082 -0.00019 -0.00618 -0.00637 1.93333 A42 1.86927 0.00006 -0.00012 0.00110 0.00098 1.87025 A43 2.00981 -0.00083 -0.00031 0.01086 0.01052 2.02032 A44 1.90914 0.00060 -0.00054 0.00144 0.00087 1.91001 A45 1.91651 0.00015 0.00011 -0.00075 -0.00061 1.91590 A46 1.88795 0.00166 0.00062 0.00427 0.00496 1.89292 A47 1.88181 0.00411 -0.00066 -0.00760 -0.00818 1.87363 A48 1.85188 -0.00616 0.00090 -0.00996 -0.00934 1.84254 A49 1.84998 0.00290 0.00059 0.01030 0.01077 1.86075 A50 1.83383 0.00378 -0.00009 0.01001 0.00962 1.84346 D1 -1.01643 -0.00142 0.00024 -0.00778 -0.00750 -1.02393 D2 -3.12982 -0.00095 0.00005 -0.00903 -0.00895 -3.13877 D3 1.01270 -0.00059 -0.00015 -0.00887 -0.00903 1.00367 D4 2.11141 -0.00028 -0.00066 0.00070 0.00008 2.11149 D5 -0.00198 0.00019 -0.00084 -0.00055 -0.00136 -0.00335 D6 -2.14265 0.00055 -0.00104 -0.00039 -0.00145 -2.14409 D7 -0.01298 -0.00002 -0.00011 0.00216 0.00207 -0.01091 D8 3.12566 0.00119 -0.00123 0.01202 0.01080 3.13646 D9 -3.13959 -0.00128 0.00086 -0.00709 -0.00619 3.13740 D10 -0.00095 -0.00007 -0.00026 0.00278 0.00254 0.00158 D11 -1.21450 -0.00031 -0.00066 -0.00634 -0.00696 -1.22146 D12 0.99584 0.00009 0.00108 0.01425 0.01535 1.01119 D13 2.99789 -0.00043 0.00037 0.00198 0.00231 3.00020 D14 0.92643 -0.00008 -0.00055 -0.00540 -0.00592 0.92050 D15 3.13676 0.00032 0.00118 0.01519 0.01639 -3.13003 D16 -1.14438 -0.00020 0.00047 0.00292 0.00336 -1.14102 D17 3.05654 -0.00021 -0.00047 -0.00848 -0.00891 3.04763 D18 -1.01632 0.00019 0.00126 0.01211 0.01341 -1.00291 D19 0.98573 -0.00033 0.00055 -0.00016 0.00037 0.98610 D20 -0.94483 0.00138 0.00008 0.01034 0.01044 -0.93439 D21 -3.04785 0.00061 -0.00026 0.00504 0.00479 -3.04306 D22 1.19602 0.00047 -0.00006 0.00359 0.00354 1.19956 D23 1.05524 0.00072 -0.00056 0.00032 -0.00024 1.05499 D24 -1.04779 -0.00005 -0.00090 -0.00498 -0.00589 -1.05367 D25 -3.08710 -0.00020 -0.00070 -0.00643 -0.00714 -3.09424 D26 -3.10493 0.00084 -0.00025 0.00423 0.00400 -3.10093 D27 1.07524 0.00007 -0.00059 -0.00107 -0.00165 1.07359 D28 -0.96408 -0.00008 -0.00039 -0.00252 -0.00290 -0.96698 D29 1.02221 0.00099 -0.00026 0.00125 0.00098 1.02319 D30 -2.11667 -0.00011 0.00077 -0.00779 -0.00703 -2.12370 D31 -3.13744 0.00089 -0.00027 0.00274 0.00248 -3.13496 D32 0.00687 -0.00022 0.00076 -0.00631 -0.00553 0.00134 D33 -1.00073 0.00064 0.00005 0.00196 0.00201 -0.99872 D34 2.14357 -0.00047 0.00108 -0.00709 -0.00599 2.13758 D35 -0.93942 0.00047 0.00068 0.00813 0.00881 -0.93061 D36 1.30628 0.00013 0.00137 0.00456 0.00594 1.31222 D37 -2.89898 0.00043 -0.00075 -0.01339 -0.01409 -2.91307 D38 -3.09063 0.00021 0.00089 0.01095 0.01183 -3.07880 D39 -0.84494 -0.00013 0.00158 0.00738 0.00897 -0.83597 D40 1.23299 0.00017 -0.00054 -0.01058 -0.01106 1.22192 D41 1.06994 0.00029 0.00067 0.00999 0.01065 1.08059 D42 -2.96755 -0.00005 0.00136 0.00642 0.00779 -2.95976 D43 -0.88962 0.00025 -0.00076 -0.01153 -0.01224 -0.90186 D44 3.07363 -0.00061 0.00069 0.00427 0.00495 3.07858 D45 -1.17077 -0.00038 0.00068 0.00871 0.00939 -1.16138 D46 0.97250 -0.00128 0.00040 -0.00123 -0.00083 0.97167 D47 1.06451 0.00016 0.00072 0.00758 0.00832 1.07283 D48 3.10331 0.00039 0.00071 0.01202 0.01276 3.11607 D49 -1.03661 -0.00051 0.00043 0.00208 0.00254 -1.03407 D50 -1.05174 -0.00014 0.00065 0.00283 0.00349 -1.04826 D51 0.98705 0.00009 0.00064 0.00727 0.00792 0.99498 D52 3.13032 -0.00081 0.00036 -0.00267 -0.00229 3.12803 D53 -0.04026 -0.00039 -0.00121 -0.01420 -0.01542 -0.05568 D54 -2.28775 0.00033 -0.00158 -0.00472 -0.00630 -2.29405 D55 1.96442 0.00063 -0.00085 0.00041 -0.00038 1.96404 D56 2.16218 -0.00064 0.00045 0.00070 0.00121 2.16339 D57 -0.08531 0.00008 0.00008 0.01018 0.01033 -0.07499 D58 -2.11632 0.00038 0.00081 0.01531 0.01625 -2.10007 D59 -2.09931 0.00035 0.00013 0.00447 0.00459 -2.09473 D60 1.93638 0.00107 -0.00024 0.01395 0.01370 1.95008 D61 -0.09463 0.00137 0.00049 0.01907 0.01963 -0.07501 D62 -2.36057 -0.00064 0.00097 0.00277 0.00387 -2.35671 D63 1.79298 -0.00051 0.00135 0.00849 0.00995 1.80294 D64 -0.30437 -0.00191 0.00093 -0.00390 -0.00273 -0.30710 D65 2.48977 -0.00082 -0.00156 -0.01991 -0.02158 2.46820 D66 0.45994 -0.00028 -0.00229 -0.02752 -0.03009 0.42985 D67 -1.64574 -0.00056 -0.00279 -0.03335 -0.03613 -1.68187 D68 -0.02096 0.00004 -0.00036 -0.00608 -0.00643 -0.02739 D69 2.06733 0.00044 -0.00010 -0.00161 -0.00170 2.06564 D70 -2.14849 0.00040 -0.00027 -0.00246 -0.00272 -2.15120 D71 -2.10676 -0.00048 -0.00060 -0.01241 -0.01300 -2.11976 D72 -0.01847 -0.00008 -0.00033 -0.00793 -0.00826 -0.02673 D73 2.04890 -0.00011 -0.00050 -0.00878 -0.00928 2.03962 D74 2.10855 -0.00039 -0.00055 -0.01266 -0.01319 2.09537 D75 -2.08634 0.00001 -0.00029 -0.00818 -0.00845 -2.09479 D76 -0.01897 -0.00003 -0.00046 -0.00903 -0.00947 -0.02844 D77 2.68052 -0.00426 -0.00206 -0.02741 -0.02953 2.65099 D78 -1.40113 -0.00377 -0.00239 -0.00999 -0.01232 -1.41345 D79 0.61418 -0.00132 -0.00241 -0.02173 -0.02409 0.59009 D80 -2.73856 0.00450 0.00312 0.04084 0.04393 -2.69464 D81 1.34237 0.00263 0.00389 0.03292 0.03675 1.37912 D82 -0.67711 0.00182 0.00304 0.03656 0.03942 -0.63768 Item Value Threshold Converged? Maximum Force 0.009721 0.000450 NO RMS Force 0.001785 0.000300 NO Maximum Displacement 0.065025 0.001800 NO RMS Displacement 0.010940 0.001200 NO Predicted change in Energy=-7.741629D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.707934 0.259424 0.055031 2 6 0 -1.198836 0.123514 -0.061859 3 6 0 -2.062101 2.583671 0.008526 4 6 0 -3.151874 1.528349 0.083445 5 1 0 -3.310514 -0.631303 0.100471 6 1 0 -4.177803 1.846372 0.157357 7 6 0 -0.816677 0.853116 -1.373724 8 1 0 -1.160651 0.310957 -2.273926 9 6 0 -1.290468 2.338176 -1.312486 10 1 0 -1.839184 2.667745 -2.206993 11 1 0 -2.462603 3.616987 0.041094 12 1 0 -0.857585 -0.930744 -0.086205 13 6 0 -1.090318 2.328626 1.192753 14 1 0 -0.248333 3.044869 1.124476 15 1 0 -1.604299 2.521017 2.146278 16 6 0 -0.562339 0.878235 1.135503 17 1 0 0.537366 0.876952 1.011344 18 1 0 -0.783893 0.345001 2.072289 19 6 0 0.939100 2.285089 -1.874893 20 1 0 1.925048 2.562827 -1.495097 21 1 0 0.808132 2.356423 -2.976256 22 8 0 0.628563 0.936645 -1.464181 23 8 0 -0.066587 3.114175 -1.269052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519707 0.000000 3 C 2.412755 2.608171 0.000000 4 C 1.344641 2.410193 1.518855 0.000000 5 H 1.076365 2.248395 3.450079 2.165538 0.000000 6 H 2.165500 3.448266 2.245429 1.076630 2.625700 7 C 2.443495 1.548986 2.540968 2.834154 3.255146 8 H 2.796566 2.220323 3.344761 3.317259 3.338791 9 C 2.863655 2.545033 1.549438 2.463589 3.859383 10 H 3.416356 3.388918 2.228292 2.875324 4.286365 11 H 3.366543 3.716459 1.108695 2.199840 4.332488 12 H 2.204595 1.108379 3.716308 3.367444 2.478179 13 C 2.862287 2.539359 1.552998 2.474069 3.857918 14 H 3.866789 3.293200 2.178946 3.437168 4.892829 15 H 3.272022 3.284553 2.187119 2.763269 4.127180 16 C 2.480711 1.551905 2.535326 2.869698 3.301888 17 H 3.439163 2.175737 3.267379 3.859508 4.232103 18 H 2.789011 2.185365 3.302208 3.311064 3.350380 19 C 4.596605 3.539812 3.555788 4.598239 5.519658 20 H 5.401212 4.214627 4.261300 5.416371 6.337146 21 H 5.093999 4.184199 4.147144 5.072388 5.946091 22 O 3.728115 2.442760 3.481556 4.127585 4.519173 23 O 4.108468 3.418093 2.428110 3.723317 5.140745 6 7 8 9 10 6 H 0.000000 7 C 3.824648 0.000000 8 H 4.167954 1.105720 0.000000 9 C 3.277042 1.560010 2.247406 0.000000 10 H 3.425484 2.243376 2.453434 1.099931 0.000000 11 H 2.467895 3.514224 4.240782 2.200327 2.518653 12 H 4.335382 2.200349 2.533731 3.518095 4.290735 13 C 3.291986 2.973014 4.011707 2.513239 3.497724 14 H 4.220479 3.371617 4.455977 2.743036 3.711027 15 H 3.321727 3.973998 4.961793 3.477782 4.362072 16 C 3.868545 2.522210 3.507704 2.941811 4.000620 17 H 4.888955 2.742727 3.741204 3.297929 4.383221 18 H 4.176087 3.483427 4.362646 3.960563 4.982071 19 C 5.523151 2.320446 2.909532 2.300020 2.824107 20 H 6.363073 3.233404 3.898594 3.228523 3.832395 21 H 5.910941 2.732772 2.924603 2.678169 2.774341 22 O 5.153458 1.450475 2.061178 2.381172 3.104553 23 O 4.532556 2.384529 3.172503 1.449809 2.054540 11 12 13 14 15 11 H 0.000000 12 H 4.824329 0.000000 13 C 2.206662 3.509044 0.000000 14 H 2.530618 4.200290 1.107522 0.000000 15 H 2.523813 4.178064 1.100182 1.776835 0.000000 16 C 3.508489 2.202759 1.544562 2.189297 2.192277 17 H 4.177199 2.533430 2.188520 2.308676 2.928780 18 H 4.201156 2.508396 2.191403 2.911093 2.326711 19 C 4.125111 4.095005 3.678435 3.314133 4.763859 20 H 4.766825 4.683275 4.046210 3.437748 5.071257 21 H 4.625055 4.683213 4.580996 4.290231 5.664563 22 O 4.359517 2.755830 3.457088 3.451768 4.531150 23 O 2.776724 4.287911 2.779495 2.401419 3.792212 16 17 18 19 20 16 C 0.000000 17 H 1.106692 0.000000 18 H 1.100451 1.776035 0.000000 19 C 3.646373 3.236449 4.723652 0.000000 20 H 3.993119 3.324166 4.998335 1.092464 0.000000 21 H 4.579279 4.261820 5.662876 1.111415 1.866532 22 O 2.860073 2.477923 3.853789 1.443405 2.079975 23 O 3.320705 3.251174 4.398569 1.437301 2.078868 21 22 23 21 H 0.000000 22 O 2.081919 0.000000 23 O 2.062491 2.294111 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 1.986250 0.741765 -0.714057 2 6 0 0.793084 1.307591 0.038078 3 6 0 0.827902 -1.294482 -0.136725 4 6 0 1.998643 -0.599400 -0.809886 5 1 0 2.719694 1.419558 -1.115577 6 1 0 2.745059 -1.199406 -1.301809 7 6 0 -0.456056 0.815225 -0.734308 8 1 0 -0.561670 1.302920 -1.721028 9 6 0 -0.460697 -0.743497 -0.797545 10 1 0 -0.643003 -1.147757 -1.804117 11 1 0 0.873472 -2.398362 -0.229347 12 1 0 0.803619 2.414113 0.101341 13 6 0 0.830755 -0.863166 1.355174 14 1 0 -0.052741 -1.304648 1.856306 15 1 0 1.723611 -1.263228 1.858324 16 6 0 0.786482 0.677448 1.456276 17 1 0 -0.132112 0.999182 1.983001 18 1 0 1.642251 1.055274 2.035845 19 6 0 -2.488270 -0.019929 0.012079 20 1 0 -3.105010 -0.034515 0.913688 21 1 0 -3.041216 -0.043683 -0.951731 22 8 0 -1.644634 1.151181 0.026148 23 8 0 -1.590429 -1.142278 0.018926 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0356672 1.1652843 1.0571474 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 388.5595901548 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\ps4615\Desktop\TS comp lab\Exercise 2 - exo - real\start from product\product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000711 0.000210 0.000909 Ang= 0.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = -0.109502822956 A.U. after 12 cycles NFock= 11 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 0.000209325 0.004193805 -0.001374162 2 6 -0.001622313 -0.000853264 0.001285489 3 6 -0.001558466 0.000489316 0.001659284 4 6 0.002374561 -0.003148137 -0.001748744 5 1 -0.000629026 -0.000236431 0.000832502 6 1 -0.000663010 -0.000380041 0.000768046 7 6 0.000675462 -0.002210042 0.000107975 8 1 0.000003301 0.000218907 0.000483855 9 6 -0.004661721 0.000928953 0.004934854 10 1 -0.002651802 -0.000007970 -0.001050205 11 1 0.000583940 -0.000586709 0.000150088 12 1 -0.000156290 0.000640874 0.000012453 13 6 0.000443908 -0.000182959 -0.001155465 14 1 -0.000083807 -0.000180126 -0.000004248 15 1 -0.000421552 0.000233266 0.000712382 16 6 -0.000102874 0.000321917 -0.000868130 17 1 0.000226141 0.000074902 -0.000131844 18 1 -0.000100071 -0.000426950 0.000682299 19 6 -0.001499703 -0.000765508 -0.006803859 20 1 -0.001428855 -0.000768598 0.002888231 21 1 0.004855470 -0.000645646 0.002430894 22 8 0.002754997 0.002340418 -0.002170589 23 8 0.003452383 0.000950022 -0.001641107 ------------------------------------------------------------------- Cartesian Forces: Max 0.006803859 RMS 0.001864938 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004559223 RMS 0.001061675 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 -- RFO/linear search Update second derivatives using D2CorX and points 8 9 10 DE= -9.40D-04 DEPred=-7.74D-04 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 1.36D-01 DXNew= 4.0363D+00 4.0816D-01 Trust test= 1.21D+00 RLast= 1.36D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00443 0.00514 0.00772 0.01084 0.01158 Eigenvalues --- 0.01480 0.02128 0.02840 0.03164 0.03616 Eigenvalues --- 0.04128 0.04386 0.04534 0.04962 0.05168 Eigenvalues --- 0.05208 0.05245 0.05882 0.06772 0.07044 Eigenvalues --- 0.07604 0.07767 0.07782 0.07936 0.07980 Eigenvalues --- 0.08546 0.08839 0.09256 0.09621 0.10026 Eigenvalues --- 0.11346 0.12044 0.13545 0.14967 0.15999 Eigenvalues --- 0.16118 0.16947 0.19197 0.23492 0.25573 Eigenvalues --- 0.26681 0.27174 0.27377 0.27590 0.29666 Eigenvalues --- 0.30014 0.30898 0.31385 0.31473 0.31525 Eigenvalues --- 0.31580 0.31582 0.31582 0.31583 0.31597 Eigenvalues --- 0.31866 0.32055 0.36107 0.37132 0.40304 Eigenvalues --- 0.48687 0.59752 0.72606 RFO step: Lambda=-1.23903188D-03 EMin= 4.42841477D-03 Quartic linear search produced a step of 0.32586. Iteration 1 RMS(Cart)= 0.02530571 RMS(Int)= 0.00079572 Iteration 2 RMS(Cart)= 0.00093918 RMS(Int)= 0.00014630 Iteration 3 RMS(Cart)= 0.00000093 RMS(Int)= 0.00014630 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87183 -0.00029 0.00016 -0.00101 -0.00081 2.87102 R2 2.54100 -0.00295 -0.00222 -0.00507 -0.00720 2.53381 R3 2.03404 0.00058 -0.00124 -0.00055 -0.00179 2.03225 R4 2.92716 0.00064 0.00298 0.00496 0.00790 2.93506 R5 2.09453 -0.00066 -0.00075 -0.00337 -0.00411 2.09042 R6 2.93268 -0.00039 -0.00075 -0.00334 -0.00412 2.92855 R7 2.87022 -0.00026 -0.00034 -0.00266 -0.00297 2.86725 R8 2.92801 0.00013 0.00413 0.00608 0.01019 2.93821 R9 2.09513 -0.00075 0.00021 -0.00209 -0.00188 2.09325 R10 2.93474 -0.00046 -0.00072 -0.00261 -0.00331 2.93143 R11 2.03454 0.00057 -0.00067 0.00057 -0.00010 2.03443 R12 2.08951 -0.00050 -0.00034 -0.00362 -0.00396 2.08555 R13 2.94799 0.00160 -0.00331 -0.01169 -0.01510 2.93289 R14 2.74100 0.00312 0.00187 0.00194 0.00397 2.74497 R15 2.07857 0.00217 0.00258 0.00545 0.00804 2.08660 R16 2.73974 0.00456 -0.00449 -0.02140 -0.02607 2.71367 R17 2.09291 -0.00018 -0.00127 -0.00307 -0.00434 2.08857 R18 2.07904 0.00086 -0.00072 0.00096 0.00024 2.07928 R19 2.91880 -0.00034 -0.00031 0.00111 0.00078 2.91958 R20 2.09134 0.00024 -0.00127 -0.00180 -0.00306 2.08828 R21 2.07955 0.00081 -0.00063 0.00099 0.00036 2.07991 R22 2.06446 -0.00048 0.00497 0.00281 0.00777 2.07223 R23 2.10027 -0.00302 0.00381 0.00086 0.00467 2.10494 R24 2.72764 -0.00160 0.00673 -0.04957 -0.04280 2.68484 R25 2.71610 0.00207 0.00757 0.01288 0.02046 2.73656 A1 1.99750 0.00078 -0.00015 0.00144 0.00126 1.99876 A2 2.07734 0.00006 0.00030 0.00015 0.00043 2.07777 A3 2.20833 -0.00083 -0.00013 -0.00154 -0.00169 2.20664 A4 1.84212 -0.00024 -0.00413 -0.00620 -0.01036 1.83177 A5 1.97413 0.00047 0.00151 0.00429 0.00586 1.97999 A6 1.88015 -0.00026 0.00219 0.00612 0.00826 1.88840 A7 1.93206 -0.00033 0.00189 0.00420 0.00611 1.93817 A8 1.89989 0.00056 0.00043 -0.00594 -0.00545 1.89443 A9 1.93183 -0.00018 -0.00198 -0.00291 -0.00492 1.92691 A10 1.86428 -0.00068 -0.00138 -0.00642 -0.00783 1.85645 A11 1.96811 0.00062 -0.00085 0.00129 0.00048 1.96859 A12 1.87261 -0.00003 0.00121 0.00430 0.00548 1.87808 A13 1.93116 0.00008 0.00157 0.00280 0.00437 1.93553 A14 1.88860 0.00030 -0.00022 -0.00257 -0.00274 1.88586 A15 1.93553 -0.00031 -0.00036 0.00024 -0.00015 1.93539 A16 2.00178 0.00030 0.00108 0.00249 0.00353 2.00531 A17 2.20783 -0.00073 -0.00049 -0.00188 -0.00236 2.20547 A18 2.07357 0.00043 -0.00059 -0.00062 -0.00121 2.07236 A19 1.96254 -0.00015 0.00091 0.00208 0.00280 1.96534 A20 1.91794 -0.00112 0.00106 0.00329 0.00437 1.92231 A21 1.90262 0.00054 -0.00529 -0.01091 -0.01615 1.88647 A22 1.98695 0.00045 0.00433 0.00637 0.01057 1.99752 A23 1.86234 0.00022 -0.00009 -0.00257 -0.00255 1.85979 A24 1.82373 0.00016 -0.00158 0.00042 -0.00135 1.82237 A25 1.91298 0.00033 -0.00082 0.00107 0.00022 1.91320 A26 1.97952 -0.00069 -0.00243 -0.00660 -0.00904 1.97048 A27 1.88605 0.00159 0.00197 0.00155 0.00378 1.88983 A28 1.98758 0.00023 0.00127 0.00182 0.00315 1.99072 A29 1.82794 -0.00234 0.00582 0.00374 0.00916 1.83710 A30 1.85992 0.00085 -0.00512 -0.00076 -0.00590 1.85402 A31 1.89917 0.00009 0.00147 0.00199 0.00346 1.90263 A32 1.91754 -0.00015 -0.00028 -0.00173 -0.00204 1.91550 A33 1.91755 0.00008 -0.00054 0.00050 -0.00003 1.91752 A34 1.87078 0.00002 0.00063 0.00097 0.00161 1.87239 A35 1.92316 0.00005 0.00106 0.00161 0.00265 1.92581 A36 1.93481 -0.00009 -0.00223 -0.00325 -0.00548 1.92934 A37 1.92311 0.00002 0.00086 0.00114 0.00198 1.92508 A38 1.89698 -0.00013 0.00035 -0.00105 -0.00070 1.89627 A39 1.91619 0.00010 -0.00032 0.00008 -0.00023 1.91596 A40 1.92295 0.00026 0.00089 0.00083 0.00173 1.92468 A41 1.93333 -0.00027 -0.00207 -0.00171 -0.00378 1.92955 A42 1.87025 0.00002 0.00032 0.00069 0.00101 1.87126 A43 2.02032 -0.00053 0.00343 0.01075 0.01419 2.03451 A44 1.91001 -0.00119 0.00028 -0.00671 -0.00626 1.90375 A45 1.91590 -0.00125 -0.00020 -0.03129 -0.03140 1.88450 A46 1.89292 0.00066 0.00162 0.00243 0.00401 1.89693 A47 1.87363 0.00392 -0.00267 0.01297 0.01044 1.88407 A48 1.84254 -0.00165 -0.00304 0.01285 0.00907 1.85161 A49 1.86075 0.00190 0.00351 0.01019 0.01322 1.87397 A50 1.84346 0.00226 0.00314 0.00981 0.01180 1.85526 D1 -1.02393 -0.00064 -0.00244 -0.00279 -0.00523 -1.02916 D2 -3.13877 -0.00035 -0.00292 -0.00634 -0.00924 3.13518 D3 1.00367 -0.00024 -0.00294 -0.00981 -0.01279 0.99088 D4 2.11149 -0.00006 0.00003 0.00609 0.00615 2.11764 D5 -0.00335 0.00023 -0.00044 0.00254 0.00214 -0.00121 D6 -2.14409 0.00034 -0.00047 -0.00093 -0.00142 -2.14551 D7 -0.01091 -0.00011 0.00067 0.00472 0.00541 -0.00549 D8 3.13646 0.00058 0.00352 0.00652 0.01006 -3.13666 D9 3.13740 -0.00074 -0.00202 -0.00495 -0.00695 3.13045 D10 0.00158 -0.00006 0.00083 -0.00316 -0.00231 -0.00072 D11 -1.22146 -0.00003 -0.00227 -0.01592 -0.01814 -1.23960 D12 1.01119 -0.00045 0.00500 -0.00315 0.00187 1.01306 D13 3.00020 -0.00056 0.00075 -0.00687 -0.00624 2.99396 D14 0.92050 0.00020 -0.00193 -0.01220 -0.01407 0.90644 D15 -3.13003 -0.00021 0.00534 0.00057 0.00594 -3.12409 D16 -1.14102 -0.00033 0.00109 -0.00315 -0.00217 -1.14319 D17 3.04763 0.00013 -0.00290 -0.01704 -0.01991 3.02772 D18 -1.00291 -0.00029 0.00437 -0.00428 0.00010 -1.00280 D19 0.98610 -0.00040 0.00012 -0.00799 -0.00801 0.97810 D20 -0.93439 0.00057 0.00340 0.00729 0.01072 -0.92367 D21 -3.04306 0.00032 0.00156 0.00623 0.00782 -3.03524 D22 1.19956 0.00031 0.00115 0.00596 0.00714 1.20670 D23 1.05499 0.00044 -0.00008 0.00022 0.00010 1.05509 D24 -1.05367 0.00018 -0.00192 -0.00085 -0.00280 -1.05648 D25 -3.09424 0.00018 -0.00233 -0.00112 -0.00348 -3.09772 D26 -3.10093 0.00028 0.00130 -0.00031 0.00101 -3.09992 D27 1.07359 0.00002 -0.00054 -0.00137 -0.00189 1.07170 D28 -0.96698 0.00002 -0.00094 -0.00164 -0.00257 -0.96955 D29 1.02319 0.00038 0.00032 -0.00136 -0.00102 1.02218 D30 -2.12370 -0.00025 -0.00229 -0.00301 -0.00529 -2.12899 D31 -3.13496 0.00040 0.00081 -0.00144 -0.00059 -3.13555 D32 0.00134 -0.00023 -0.00180 -0.00309 -0.00486 -0.00353 D33 -0.99872 0.00039 0.00066 0.00267 0.00336 -0.99536 D34 2.13758 -0.00024 -0.00195 0.00102 -0.00092 2.13666 D35 -0.93061 -0.00017 0.00287 -0.00403 -0.00122 -0.93183 D36 1.31222 -0.00013 0.00194 -0.00594 -0.00397 1.30825 D37 -2.91307 0.00158 -0.00459 -0.00981 -0.01418 -2.92725 D38 -3.07880 -0.00054 0.00386 -0.00316 0.00061 -3.07819 D39 -0.83597 -0.00051 0.00292 -0.00508 -0.00214 -0.83811 D40 1.22192 0.00120 -0.00361 -0.00894 -0.01235 1.20958 D41 1.08059 -0.00040 0.00347 -0.00354 -0.00014 1.08046 D42 -2.95976 -0.00036 0.00254 -0.00546 -0.00289 -2.96265 D43 -0.90186 0.00135 -0.00399 -0.00932 -0.01310 -0.91496 D44 3.07858 -0.00047 0.00161 -0.00211 -0.00051 3.07806 D45 -1.16138 -0.00048 0.00306 -0.00077 0.00227 -1.15911 D46 0.97167 -0.00063 -0.00027 -0.00563 -0.00591 0.96576 D47 1.07283 0.00019 0.00271 0.00445 0.00719 1.08002 D48 3.11607 0.00018 0.00416 0.00579 0.00997 3.12604 D49 -1.03407 0.00003 0.00083 0.00092 0.00180 -1.03227 D50 -1.04826 0.00009 0.00114 0.00250 0.00365 -1.04460 D51 0.99498 0.00007 0.00258 0.00384 0.00644 1.00141 D52 3.12803 -0.00008 -0.00075 -0.00103 -0.00174 3.12629 D53 -0.05568 0.00037 -0.00502 0.00544 0.00044 -0.05524 D54 -2.29405 0.00084 -0.00205 0.01202 0.00999 -2.28407 D55 1.96404 0.00115 -0.00012 0.00968 0.00977 1.97381 D56 2.16339 -0.00040 0.00039 0.01599 0.01646 2.17985 D57 -0.07499 0.00007 0.00336 0.02257 0.02600 -0.04898 D58 -2.10007 0.00037 0.00530 0.02023 0.02578 -2.07429 D59 -2.09473 0.00018 0.00149 0.01635 0.01789 -2.07684 D60 1.95008 0.00065 0.00447 0.02294 0.02744 1.97752 D61 -0.07501 0.00096 0.00640 0.02060 0.02721 -0.04779 D62 -2.35671 0.00002 0.00126 0.00779 0.00933 -2.34737 D63 1.80294 -0.00024 0.00324 0.01299 0.01644 1.81937 D64 -0.30710 -0.00095 -0.00089 0.00670 0.00620 -0.30090 D65 2.46820 -0.00090 -0.00703 -0.04537 -0.05240 2.41580 D66 0.42985 -0.00084 -0.00981 -0.04918 -0.05904 0.37080 D67 -1.68187 -0.00034 -0.01177 -0.05280 -0.06441 -1.74628 D68 -0.02739 0.00016 -0.00210 -0.00020 -0.00228 -0.02968 D69 2.06564 0.00018 -0.00055 -0.00024 -0.00079 2.06484 D70 -2.15120 0.00021 -0.00088 0.00007 -0.00081 -2.15201 D71 -2.11976 -0.00003 -0.00424 -0.00399 -0.00822 -2.12797 D72 -0.02673 -0.00001 -0.00269 -0.00403 -0.00673 -0.03345 D73 2.03962 0.00002 -0.00302 -0.00372 -0.00674 2.03288 D74 2.09537 -0.00002 -0.00430 -0.00418 -0.00846 2.08691 D75 -2.09479 0.00000 -0.00275 -0.00422 -0.00696 -2.10175 D76 -0.02844 0.00002 -0.00309 -0.00391 -0.00698 -0.03542 D77 2.65099 -0.00320 -0.00962 -0.07214 -0.08177 2.56922 D78 -1.41345 -0.00423 -0.00401 -0.06148 -0.06534 -1.47880 D79 0.59009 -0.00023 -0.00785 -0.03907 -0.04679 0.54329 D80 -2.69464 0.00347 0.01431 0.06808 0.08253 -2.61211 D81 1.37912 0.00228 0.01198 0.06637 0.07845 1.45757 D82 -0.63768 0.00052 0.01285 0.05149 0.06447 -0.57322 Item Value Threshold Converged? Maximum Force 0.004559 0.000450 NO RMS Force 0.001062 0.000300 NO Maximum Displacement 0.196622 0.001800 NO RMS Displacement 0.025411 0.001200 NO Predicted change in Energy=-6.936995D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.708928 0.262393 0.053765 2 6 0 -1.200744 0.123714 -0.066074 3 6 0 -2.064952 2.585391 0.011233 4 6 0 -3.150291 1.528000 0.089378 5 1 0 -3.312462 -0.626157 0.106210 6 1 0 -4.175791 1.844213 0.175248 7 6 0 -0.834300 0.858079 -1.384690 8 1 0 -1.168217 0.309898 -2.282458 9 6 0 -1.305139 2.335630 -1.322111 10 1 0 -1.874407 2.664655 -2.209184 11 1 0 -2.467140 3.616784 0.049597 12 1 0 -0.855696 -0.927082 -0.087414 13 6 0 -1.078400 2.332526 1.181333 14 1 0 -0.241263 3.050402 1.107989 15 1 0 -1.584346 2.517352 2.140779 16 6 0 -0.549377 0.882334 1.117929 17 1 0 0.546875 0.880347 0.978616 18 1 0 -0.759007 0.352975 2.059867 19 6 0 0.939235 2.269950 -1.855856 20 1 0 1.890112 2.556777 -1.391049 21 1 0 0.886749 2.338831 -2.966374 22 8 0 0.613492 0.943072 -1.466194 23 8 0 -0.099792 3.116035 -1.306645 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519281 0.000000 3 C 2.410982 2.610112 0.000000 4 C 1.340832 2.407679 1.517282 0.000000 5 H 1.075418 2.247519 3.446643 2.160318 0.000000 6 H 2.160694 3.445179 2.243187 1.076575 2.617792 7 C 2.436847 1.553165 2.539038 2.825861 3.250696 8 H 2.798925 2.224428 3.353061 3.322348 3.343608 9 C 2.856916 2.545800 1.554831 2.459503 3.852483 10 H 3.404148 3.391625 2.229987 2.864132 4.272996 11 H 3.363097 3.717348 1.107700 2.198022 4.326699 12 H 2.206638 1.106203 3.716113 3.365093 2.482689 13 C 2.866266 2.539654 1.551245 2.476361 3.860146 14 H 3.869593 3.296139 2.178290 3.437691 4.894171 15 H 3.271873 3.278239 2.184166 2.763919 4.124016 16 C 2.486047 1.549724 2.534195 2.870462 3.306623 17 H 3.440562 2.172105 3.265677 3.857361 4.233807 18 H 2.799079 2.183419 3.299405 3.313872 3.360893 19 C 4.581052 3.519823 3.551149 4.588971 5.505821 20 H 5.338807 4.150752 4.196396 5.353103 6.280098 21 H 5.134367 4.204296 4.199936 5.127646 5.988764 22 O 3.716460 2.433749 3.471896 4.114366 4.510881 23 O 4.098973 3.421271 2.424920 3.711641 5.130440 6 7 8 9 10 6 H 0.000000 7 C 3.817255 0.000000 8 H 4.176116 1.103625 0.000000 9 C 3.274785 1.552020 2.246020 0.000000 10 H 3.413943 2.241725 2.459462 1.104184 0.000000 11 H 2.465215 3.511951 4.249844 2.207529 2.521899 12 H 4.332678 2.206849 2.538899 3.517352 4.294212 13 C 3.293097 2.969522 4.012099 2.513694 3.498506 14 H 4.219645 3.372155 4.456988 2.747384 3.717472 15 H 3.321448 3.967958 4.960952 3.478878 4.362111 16 C 3.868428 2.518903 3.503323 2.938884 4.000256 17 H 4.886513 2.737400 3.728479 3.292591 4.382743 18 H 4.177318 3.482208 4.361776 3.958151 4.981242 19 C 5.519976 2.315341 2.909493 2.307903 2.863078 20 H 6.305253 3.210614 3.898263 3.203637 3.853906 21 H 5.978607 2.767012 2.967692 2.740070 2.881576 22 O 5.142336 1.452573 2.059535 2.375105 3.115369 23 O 4.519658 2.375702 3.157238 1.436013 2.041466 11 12 13 14 15 11 H 0.000000 12 H 4.823094 0.000000 13 C 2.204256 3.504905 0.000000 14 H 2.528934 4.198440 1.105226 0.000000 15 H 2.522126 4.166521 1.100308 1.776139 0.000000 16 C 3.506617 2.195602 1.544973 2.189875 2.188759 17 H 4.175578 2.523970 2.188935 2.312367 2.927885 18 H 4.196588 2.501741 2.189167 2.906930 2.317813 19 C 4.128934 4.070649 3.646819 3.284366 4.733156 20 H 4.710066 4.623440 3.934400 3.321388 4.954516 21 H 4.688049 4.689425 4.589697 4.287094 5.676371 22 O 4.351626 2.749004 3.435475 3.434803 4.507672 23 O 2.773892 4.290071 2.785964 2.419665 3.800928 16 17 18 19 20 16 C 0.000000 17 H 1.105070 0.000000 18 H 1.100642 1.775542 0.000000 19 C 3.603449 3.181066 4.678858 0.000000 20 H 3.879412 3.198440 4.876822 1.096578 0.000000 21 H 4.567862 4.219673 5.649356 1.113889 1.880395 22 O 2.834369 2.446523 3.829501 1.420757 2.058993 23 O 3.327177 3.261733 4.404823 1.448126 2.068722 21 22 23 21 H 0.000000 22 O 2.067208 0.000000 23 O 2.081348 2.292597 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 1.984659 0.732506 -0.717265 2 6 0 0.789856 1.310227 0.022260 3 6 0 0.832243 -1.296202 -0.109718 4 6 0 2.001800 -0.606410 -0.786820 5 1 0 2.721855 1.402544 -1.122379 6 1 0 2.756445 -1.211422 -1.259564 7 6 0 -0.451006 0.796586 -0.757968 8 1 0 -0.560973 1.278412 -1.744751 9 6 0 -0.453192 -0.754944 -0.796884 10 1 0 -0.613766 -1.179786 -1.803337 11 1 0 0.884377 -2.400255 -0.182845 12 1 0 0.796871 2.415169 0.074604 13 6 0 0.813033 -0.840362 1.372916 14 1 0 -0.070037 -1.278302 1.872836 15 1 0 1.705143 -1.222867 1.891094 16 6 0 0.762424 0.701986 1.447369 17 1 0 -0.162923 1.030768 1.954139 18 1 0 1.609895 1.088596 2.033661 19 6 0 -2.473917 -0.007679 0.030571 20 1 0 -3.018009 -0.034121 0.982278 21 1 0 -3.091053 -0.020285 -0.896647 22 8 0 -1.637931 1.140817 0.005367 23 8 0 -1.586222 -1.151154 -0.008598 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0354687 1.1716268 1.0634340 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 388.9809357488 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\ps4615\Desktop\TS comp lab\Exercise 2 - exo - real\start from product\product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999975 0.006608 0.002246 -0.000675 Ang= 0.80 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = -0.110069454621 A.U. after 12 cycles NFock= 11 Conv=0.62D-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 0.001909280 -0.000352703 0.000417340 2 6 -0.002406651 0.000809653 -0.001449811 3 6 -0.000325780 -0.000026177 -0.000438568 4 6 -0.000078939 0.000950887 -0.000667792 5 1 -0.000883976 -0.001001366 0.000459915 6 1 -0.001066761 -0.000144371 0.000479346 7 6 0.002490598 -0.006874543 0.002143008 8 1 -0.000536553 -0.000032587 -0.000113619 9 6 -0.012035569 0.002615232 0.003594862 10 1 -0.002422420 -0.000948224 -0.000071006 11 1 0.000691037 -0.000265862 -0.000305217 12 1 -0.000301169 -0.000253590 -0.000689039 13 6 -0.000478035 -0.001333068 -0.000322690 14 1 0.000566451 0.000376237 -0.000203508 15 1 -0.000364752 0.000615626 0.000958392 16 6 -0.000956498 0.000793496 0.000460292 17 1 0.001056377 0.000174892 -0.000041662 18 1 0.000044727 -0.000588749 0.000754631 19 6 0.001101888 0.011237100 -0.006932562 20 1 -0.001018937 -0.000597447 0.000217258 21 1 0.003556736 0.001154851 0.004684417 22 8 0.000261674 -0.008929824 0.000865044 23 8 0.011197270 0.002620537 -0.003799029 ------------------------------------------------------------------- Cartesian Forces: Max 0.012035569 RMS 0.003177302 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011817212 RMS 0.001622082 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 -- RFO/linear search Update second derivatives using D2CorX and points 8 9 10 11 DE= -5.67D-04 DEPred=-6.94D-04 R= 8.17D-01 TightC=F SS= 1.41D+00 RLast= 2.33D-01 DXNew= 4.0363D+00 6.9875D-01 Trust test= 8.17D-01 RLast= 2.33D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00443 0.00514 0.00753 0.01065 0.01151 Eigenvalues --- 0.01231 0.02119 0.02933 0.03238 0.03654 Eigenvalues --- 0.04122 0.04378 0.04534 0.04984 0.05167 Eigenvalues --- 0.05212 0.05270 0.05851 0.06847 0.07201 Eigenvalues --- 0.07435 0.07690 0.07786 0.07931 0.07992 Eigenvalues --- 0.08635 0.08868 0.09257 0.09623 0.10066 Eigenvalues --- 0.11378 0.12068 0.13702 0.15841 0.16002 Eigenvalues --- 0.16110 0.17678 0.19279 0.23028 0.25569 Eigenvalues --- 0.27032 0.27123 0.27473 0.27834 0.29867 Eigenvalues --- 0.30079 0.30688 0.31355 0.31473 0.31530 Eigenvalues --- 0.31578 0.31580 0.31582 0.31584 0.31601 Eigenvalues --- 0.31836 0.31985 0.36227 0.37141 0.39281 Eigenvalues --- 0.48422 0.60482 0.83287 RFO step: Lambda=-8.29434496D-04 EMin= 4.42756797D-03 Quartic linear search produced a step of -0.13555. Iteration 1 RMS(Cart)= 0.01099735 RMS(Int)= 0.00014771 Iteration 2 RMS(Cart)= 0.00016969 RMS(Int)= 0.00002607 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00002607 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87102 -0.00023 0.00011 0.00003 0.00015 2.87117 R2 2.53381 0.00156 0.00098 0.00572 0.00671 2.54052 R3 2.03225 0.00135 0.00024 0.00221 0.00245 2.03470 R4 2.93506 -0.00015 -0.00107 0.00641 0.00534 2.94040 R5 2.09042 0.00016 0.00056 -0.00180 -0.00124 2.08918 R6 2.92855 0.00117 0.00056 0.00050 0.00106 2.92961 R7 2.86725 0.00072 0.00040 0.00093 0.00134 2.86859 R8 2.93821 -0.00047 -0.00138 0.00635 0.00496 2.94316 R9 2.09325 -0.00051 0.00026 -0.00172 -0.00147 2.09178 R10 2.93143 0.00032 0.00045 0.00007 0.00052 2.93195 R11 2.03443 0.00101 0.00001 0.00262 0.00263 2.03707 R12 2.08555 0.00027 0.00054 -0.00215 -0.00161 2.08394 R13 2.93289 0.00565 0.00205 0.00063 0.00266 2.93556 R14 2.74497 0.00407 -0.00054 0.00318 0.00263 2.74759 R15 2.08660 0.00102 -0.00109 0.00448 0.00339 2.08999 R16 2.71367 0.01182 0.00353 -0.00386 -0.00031 2.71336 R17 2.08857 0.00069 0.00059 -0.00122 -0.00063 2.08794 R18 2.07928 0.00111 -0.00003 0.00257 0.00253 2.08182 R19 2.91958 0.00022 -0.00011 0.00222 0.00211 2.92169 R20 2.08828 0.00105 0.00042 0.00038 0.00079 2.08908 R21 2.07991 0.00092 -0.00005 0.00220 0.00215 2.08207 R22 2.07223 -0.00095 -0.00105 0.00621 0.00516 2.07739 R23 2.10494 -0.00477 -0.00063 -0.00169 -0.00232 2.10262 R24 2.68484 0.01071 0.00580 0.02541 0.03124 2.71608 R25 2.73656 -0.00132 -0.00277 0.01056 0.00777 2.74433 A1 1.99876 0.00038 -0.00017 -0.00009 -0.00025 1.99851 A2 2.07777 0.00001 -0.00006 0.00190 0.00183 2.07960 A3 2.20664 -0.00039 0.00023 -0.00185 -0.00163 2.20501 A4 1.83177 0.00081 0.00140 -0.00105 0.00034 1.83211 A5 1.97999 -0.00003 -0.00079 0.00123 0.00044 1.98043 A6 1.88840 -0.00083 -0.00112 0.00199 0.00088 1.88928 A7 1.93817 -0.00071 -0.00083 0.00059 -0.00024 1.93793 A8 1.89443 0.00034 0.00074 -0.00262 -0.00188 1.89255 A9 1.92691 0.00044 0.00067 -0.00031 0.00036 1.92727 A10 1.85645 0.00025 0.00106 -0.00457 -0.00352 1.85293 A11 1.96859 0.00040 -0.00007 0.00217 0.00210 1.97069 A12 1.87808 -0.00064 -0.00074 0.00348 0.00275 1.88083 A13 1.93553 -0.00051 -0.00059 -0.00089 -0.00147 1.93406 A14 1.88586 0.00045 0.00037 0.00040 0.00077 1.88663 A15 1.93539 0.00006 0.00002 -0.00066 -0.00065 1.93474 A16 2.00531 -0.00016 -0.00048 0.00020 -0.00030 2.00501 A17 2.20547 -0.00039 0.00032 -0.00273 -0.00246 2.20301 A18 2.07236 0.00054 0.00016 0.00238 0.00249 2.07485 A19 1.96534 -0.00016 -0.00038 -0.00180 -0.00216 1.96318 A20 1.92231 -0.00097 -0.00059 0.00184 0.00125 1.92356 A21 1.88647 0.00102 0.00219 -0.00161 0.00063 1.88710 A22 1.99752 0.00007 -0.00143 0.00221 0.00079 1.99830 A23 1.85979 0.00016 0.00035 -0.00303 -0.00271 1.85708 A24 1.82237 0.00002 0.00018 0.00226 0.00241 1.82478 A25 1.91320 -0.00013 -0.00003 -0.00115 -0.00118 1.91203 A26 1.97048 -0.00074 0.00123 -0.01037 -0.00916 1.96131 A27 1.88983 0.00180 -0.00051 0.00381 0.00328 1.89311 A28 1.99072 0.00043 -0.00043 -0.00259 -0.00311 1.98762 A29 1.83710 -0.00203 -0.00124 0.00981 0.00855 1.84566 A30 1.85402 0.00071 0.00080 0.00258 0.00342 1.85744 A31 1.90263 -0.00011 -0.00047 0.00035 -0.00012 1.90251 A32 1.91550 -0.00021 0.00028 -0.00047 -0.00019 1.91531 A33 1.91752 0.00040 0.00000 0.00128 0.00129 1.91881 A34 1.87239 0.00000 -0.00022 -0.00024 -0.00046 1.87194 A35 1.92581 -0.00020 -0.00036 0.00007 -0.00029 1.92551 A36 1.92934 0.00011 0.00074 -0.00102 -0.00028 1.92906 A37 1.92508 0.00019 -0.00027 0.00019 -0.00008 1.92500 A38 1.89627 -0.00003 0.00010 -0.00010 0.00000 1.89627 A39 1.91596 -0.00002 0.00003 0.00086 0.00089 1.91686 A40 1.92468 -0.00011 -0.00023 -0.00019 -0.00043 1.92425 A41 1.92955 0.00000 0.00051 -0.00052 0.00000 1.92955 A42 1.87126 -0.00003 -0.00014 -0.00024 -0.00038 1.87088 A43 2.03451 -0.00151 -0.00192 0.01137 0.00945 2.04396 A44 1.90375 -0.00003 0.00085 -0.01369 -0.01287 1.89089 A45 1.88450 0.00010 0.00426 -0.00808 -0.00384 1.88066 A46 1.89693 0.00176 -0.00054 0.00726 0.00678 1.90371 A47 1.88407 0.00146 -0.00141 0.00097 -0.00042 1.88364 A48 1.85161 -0.00188 -0.00123 0.00149 0.00017 1.85178 A49 1.87397 0.00167 -0.00179 0.00314 0.00129 1.87526 A50 1.85526 0.00268 -0.00160 0.00826 0.00664 1.86190 D1 -1.02916 -0.00022 0.00071 0.00345 0.00416 -1.02500 D2 3.13518 0.00013 0.00125 0.00272 0.00397 3.13915 D3 0.99088 0.00019 0.00173 0.00083 0.00257 0.99345 D4 2.11764 -0.00012 -0.00083 0.01106 0.01023 2.12786 D5 -0.00121 0.00023 -0.00029 0.01033 0.01003 0.00882 D6 -2.14551 0.00029 0.00019 0.00845 0.00864 -2.13687 D7 -0.00549 -0.00019 -0.00073 -0.00496 -0.00570 -0.01119 D8 -3.13666 0.00013 -0.00136 0.01258 0.01118 -3.12549 D9 3.13045 -0.00030 0.00094 -0.01322 -0.01227 3.11818 D10 -0.00072 0.00003 0.00031 0.00432 0.00461 0.00389 D11 -1.23960 0.00029 0.00246 -0.00575 -0.00329 -1.24289 D12 1.01306 -0.00055 -0.00025 -0.00268 -0.00294 1.01012 D13 2.99396 -0.00047 0.00085 0.00006 0.00090 2.99486 D14 0.90644 0.00036 0.00191 -0.00458 -0.00268 0.90376 D15 -3.12409 -0.00047 -0.00081 -0.00152 -0.00233 -3.12642 D16 -1.14319 -0.00039 0.00029 0.00123 0.00151 -1.14167 D17 3.02772 0.00069 0.00270 -0.00632 -0.00362 3.02410 D18 -1.00280 -0.00015 -0.00001 -0.00325 -0.00326 -1.00607 D19 0.97810 -0.00007 0.00109 -0.00050 0.00057 0.97867 D20 -0.92367 -0.00027 -0.00145 0.00138 -0.00007 -0.92374 D21 -3.03524 -0.00023 -0.00106 0.00156 0.00051 -3.03473 D22 1.20670 -0.00017 -0.00097 0.00143 0.00046 1.20716 D23 1.05509 0.00042 -0.00001 -0.00015 -0.00017 1.05492 D24 -1.05648 0.00046 0.00038 0.00003 0.00041 -1.05607 D25 -3.09772 0.00053 0.00047 -0.00011 0.00036 -3.09736 D26 -3.09992 0.00004 -0.00014 -0.00131 -0.00146 -3.10138 D27 1.07170 0.00008 0.00026 -0.00113 -0.00088 1.07082 D28 -0.96955 0.00015 0.00035 -0.00127 -0.00093 -0.97048 D29 1.02218 0.00031 0.00014 0.00685 0.00699 1.02916 D30 -2.12899 0.00001 0.00072 -0.00929 -0.00859 -2.13758 D31 -3.13555 0.00010 0.00008 0.00397 0.00405 -3.13150 D32 -0.00353 -0.00021 0.00066 -0.01217 -0.01153 -0.01506 D33 -0.99536 -0.00002 -0.00046 0.00698 0.00653 -0.98883 D34 2.13666 -0.00033 0.00012 -0.00916 -0.00905 2.12761 D35 -0.93183 -0.00025 0.00017 -0.00590 -0.00574 -0.93757 D36 1.30825 -0.00036 0.00054 -0.01850 -0.01796 1.29029 D37 -2.92725 0.00125 0.00192 -0.01897 -0.01704 -2.94429 D38 -3.07819 -0.00060 -0.00008 -0.00508 -0.00517 -3.08336 D39 -0.83811 -0.00070 0.00029 -0.01767 -0.01739 -0.85550 D40 1.20958 0.00090 0.00167 -0.01815 -0.01647 1.19311 D41 1.08046 -0.00065 0.00002 -0.00397 -0.00396 1.07650 D42 -2.96265 -0.00076 0.00039 -0.01657 -0.01617 -2.97882 D43 -0.91496 0.00085 0.00178 -0.01704 -0.01526 -0.93022 D44 3.07806 0.00001 0.00007 -0.00238 -0.00231 3.07575 D45 -1.15911 -0.00018 -0.00031 -0.00273 -0.00304 -1.16215 D46 0.96576 0.00007 0.00080 -0.00347 -0.00267 0.96309 D47 1.08002 -0.00018 -0.00097 0.00099 0.00002 1.08005 D48 3.12604 -0.00037 -0.00135 0.00064 -0.00071 3.12533 D49 -1.03227 -0.00012 -0.00024 -0.00010 -0.00034 -1.03261 D50 -1.04460 0.00011 -0.00050 0.00224 0.00174 -1.04286 D51 1.00141 -0.00008 -0.00087 0.00189 0.00101 1.00243 D52 3.12629 0.00018 0.00024 0.00114 0.00138 3.12766 D53 -0.05524 0.00059 -0.00006 0.00496 0.00489 -0.05034 D54 -2.28407 0.00136 -0.00135 0.02202 0.02065 -2.26341 D55 1.97381 0.00154 -0.00132 0.01407 0.01273 1.98654 D56 2.17985 -0.00040 -0.00223 0.00590 0.00366 2.18351 D57 -0.04898 0.00036 -0.00352 0.02296 0.01942 -0.02956 D58 -2.07429 0.00055 -0.00350 0.01501 0.01150 -2.06279 D59 -2.07684 -0.00016 -0.00242 0.00478 0.00230 -2.07454 D60 1.97752 0.00061 -0.00372 0.02184 0.01806 1.99558 D61 -0.04779 0.00079 -0.00369 0.01389 0.01014 -0.03766 D62 -2.34737 0.00101 -0.00127 0.00792 0.00666 -2.34071 D63 1.81937 0.00055 -0.00223 0.01264 0.01039 1.82977 D64 -0.30090 0.00038 -0.00084 0.01042 0.00959 -0.29132 D65 2.41580 -0.00018 0.00710 -0.02498 -0.01798 2.39782 D66 0.37080 0.00015 0.00800 -0.03049 -0.02262 0.34819 D67 -1.74628 0.00033 0.00873 -0.03374 -0.02512 -1.77141 D68 -0.02968 0.00008 0.00031 0.00014 0.00045 -0.02923 D69 2.06484 0.00009 0.00011 0.00002 0.00012 2.06497 D70 -2.15201 -0.00002 0.00011 -0.00072 -0.00062 -2.15263 D71 -2.12797 0.00009 0.00111 -0.00116 -0.00004 -2.12801 D72 -0.03345 0.00010 0.00091 -0.00128 -0.00037 -0.03382 D73 2.03288 -0.00001 0.00091 -0.00202 -0.00111 2.03177 D74 2.08691 0.00014 0.00115 -0.00027 0.00088 2.08779 D75 -2.10175 0.00015 0.00094 -0.00039 0.00055 -2.10120 D76 -0.03542 0.00004 0.00095 -0.00113 -0.00019 -0.03561 D77 2.56922 -0.00133 0.01108 -0.04797 -0.03687 2.53235 D78 -1.47880 -0.00203 0.00886 -0.03802 -0.02918 -1.50797 D79 0.54329 -0.00045 0.00634 -0.03261 -0.02627 0.51702 D80 -2.61211 0.00204 -0.01119 0.06061 0.04940 -2.56271 D81 1.45757 0.00289 -0.01063 0.05118 0.04049 1.49806 D82 -0.57322 0.00110 -0.00874 0.04157 0.03276 -0.54045 Item Value Threshold Converged? Maximum Force 0.011817 0.000450 NO RMS Force 0.001622 0.000300 NO Maximum Displacement 0.068900 0.001800 NO RMS Displacement 0.010984 0.001200 NO Predicted change in Energy=-4.379553D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.711895 0.261080 0.056195 2 6 0 -1.204041 0.119854 -0.065792 3 6 0 -2.064053 2.586370 0.010668 4 6 0 -3.152335 1.530884 0.087409 5 1 0 -3.318413 -0.626318 0.119292 6 1 0 -4.178392 1.847044 0.183678 7 6 0 -0.837061 0.854792 -1.387270 8 1 0 -1.170729 0.304259 -2.282641 9 6 0 -1.308589 2.333727 -1.327656 10 1 0 -1.895634 2.652404 -2.209137 11 1 0 -2.461511 3.618758 0.049141 12 1 0 -0.860519 -0.930743 -0.087432 13 6 0 -1.074461 2.331692 1.178170 14 1 0 -0.236067 3.047266 1.101803 15 1 0 -1.577641 2.519356 2.140056 16 6 0 -0.548166 0.879267 1.115944 17 1 0 0.548139 0.875275 0.973788 18 1 0 -0.756013 0.351692 2.060606 19 6 0 0.946119 2.280152 -1.857770 20 1 0 1.882663 2.561582 -1.355613 21 1 0 0.923209 2.356076 -2.967598 22 8 0 0.612135 0.936521 -1.471890 23 8 0 -0.110537 3.125134 -1.330057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519358 0.000000 3 C 2.414279 2.613267 0.000000 4 C 1.344383 2.410462 1.517991 0.000000 5 H 1.076717 2.249800 3.450591 2.163821 0.000000 6 H 2.163827 3.448505 2.246545 1.077969 2.619395 7 C 2.439485 1.555992 2.541279 2.827060 3.258914 8 H 2.801287 2.224754 3.356385 3.323929 3.353774 9 C 2.860101 2.550385 1.557455 2.458936 3.859394 10 H 3.393588 3.389106 2.227164 2.848021 4.265665 11 H 3.367008 3.719781 1.106923 2.199527 4.331267 12 H 2.206505 1.105545 3.718629 3.367878 2.485287 13 C 2.868354 2.540956 1.551520 2.479640 3.860876 14 H 3.871156 3.296967 2.178195 3.439917 4.895038 15 H 3.275488 3.280694 2.185264 2.769494 4.124202 16 C 2.487357 1.550284 2.536483 2.874749 3.306716 17 H 3.441952 2.172907 3.267873 3.861218 4.234993 18 H 2.802026 2.185417 3.302575 3.320597 3.360223 19 C 4.595757 3.535712 3.556117 4.598092 5.526534 20 H 5.328741 4.141668 4.176591 5.338151 6.276085 21 H 5.171684 4.236314 4.224552 5.159852 6.034478 22 O 3.720274 2.437734 3.475911 4.117756 4.519240 23 O 4.109935 3.438869 2.429822 3.715290 5.144363 6 7 8 9 10 6 H 0.000000 7 C 3.823209 0.000000 8 H 4.184369 1.102774 0.000000 9 C 3.279750 1.553429 2.247163 0.000000 10 H 3.403696 2.242198 2.458592 1.105977 0.000000 11 H 2.470779 3.513064 4.253143 2.208190 2.520689 12 H 4.335653 2.208680 2.537795 3.520752 4.290926 13 C 3.295191 2.969693 4.012102 2.516741 3.500147 14 H 4.222015 3.370996 4.455573 2.749856 3.724567 15 H 3.323150 3.970045 4.963111 3.483083 4.362831 16 C 3.870949 2.519948 3.502656 2.943616 4.001980 17 H 4.889653 2.737480 3.726244 3.297145 4.388762 18 H 4.179906 3.485330 4.363259 3.964104 4.982240 19 C 5.533146 2.330827 2.926725 2.316808 2.887489 20 H 6.294153 3.211080 3.908720 3.199498 3.874569 21 H 6.017972 2.801757 3.010597 2.769627 2.934101 22 O 5.149670 1.453963 2.058076 2.379531 3.126771 23 O 4.524638 2.384442 3.160500 1.435848 2.045197 11 12 13 14 15 11 H 0.000000 12 H 4.824913 0.000000 13 C 2.203441 3.505852 0.000000 14 H 2.527310 4.198663 1.104890 0.000000 15 H 2.522268 4.168831 1.101649 1.776648 0.000000 16 C 3.507672 2.195864 1.546090 2.190393 2.190550 17 H 4.176082 2.524323 2.189921 2.312772 2.929526 18 H 4.198623 2.503922 2.191005 2.907880 2.319516 19 C 4.127967 4.087529 3.647236 3.277971 4.733835 20 H 4.686449 4.618405 3.900960 3.280823 4.918860 21 H 4.706528 4.720193 4.602030 4.287387 5.689379 22 O 4.353760 2.751746 3.437139 3.434907 4.510724 23 O 2.770005 4.307752 2.801768 2.436342 3.815893 16 17 18 19 20 16 C 0.000000 17 H 1.105491 0.000000 18 H 1.101782 1.776549 0.000000 19 C 3.610865 3.185874 4.687204 0.000000 20 H 3.853273 3.170283 4.849410 1.099308 0.000000 21 H 4.584891 4.227053 5.667467 1.112658 1.887136 22 O 2.836628 2.447281 3.833064 1.437288 2.066056 23 O 3.349381 3.286856 4.427778 1.452239 2.071495 21 22 23 21 H 0.000000 22 O 2.085437 0.000000 23 O 2.083656 2.309199 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 1.991712 0.718545 -0.723220 2 6 0 0.799423 1.310594 0.009154 3 6 0 0.827393 -1.300506 -0.093507 4 6 0 1.999641 -0.624554 -0.781417 5 1 0 2.738987 1.379142 -1.128821 6 1 0 2.758095 -1.237805 -1.240424 7 6 0 -0.446250 0.793071 -0.766462 8 1 0 -0.553663 1.267206 -1.756294 9 6 0 -0.455532 -0.760122 -0.791900 10 1 0 -0.598866 -1.190573 -1.800540 11 1 0 0.871688 -2.404976 -0.152339 12 1 0 0.811352 2.415359 0.048943 13 6 0 0.807944 -0.826466 1.383694 14 1 0 -0.078247 -1.253319 1.886928 15 1 0 1.697706 -1.208754 1.908870 16 6 0 0.766269 0.717987 1.441320 17 1 0 -0.158527 1.057379 1.942994 18 1 0 1.615397 1.106329 2.026209 19 6 0 -2.481959 -0.005780 0.040063 20 1 0 -2.991159 -0.021618 1.014200 21 1 0 -3.124374 -0.023716 -0.868227 22 8 0 -1.633161 1.153121 -0.007768 23 8 0 -1.596868 -1.155779 -0.015712 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0268968 1.1679223 1.0590220 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 388.4954304438 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\ps4615\Desktop\TS comp lab\Exercise 2 - exo - real\start from product\product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.004832 0.000193 0.001769 Ang= 0.59 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = -0.110594873001 A.U. after 11 cycles NFock= 10 Conv=0.45D-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 0.000683361 0.003579322 0.000678423 2 6 -0.002384713 0.002423453 -0.002243990 3 6 0.000405930 -0.001287563 -0.001557001 4 6 0.001491431 -0.002678719 0.000764483 5 1 -0.000393509 -0.000286927 0.000096586 6 1 -0.000166694 -0.000295780 -0.000098221 7 6 0.004742595 -0.005115317 0.003034010 8 1 -0.000794023 -0.000017358 -0.000374976 9 6 -0.012378347 0.001558163 0.003680985 10 1 -0.001267028 -0.000912356 0.000274878 11 1 0.000438603 -0.000101081 -0.000278599 12 1 -0.000235605 -0.000404610 -0.000745432 13 6 -0.000886089 -0.001992520 -0.000181449 14 1 0.000583047 0.000405618 -0.000247130 15 1 -0.000075460 0.000429258 0.000337508 16 6 -0.001392853 0.001096025 0.000509042 17 1 0.000758087 0.000148124 -0.000039184 18 1 0.000083076 -0.000279517 0.000155158 19 6 -0.003117748 0.004291479 -0.001170155 20 1 -0.002213309 -0.000872419 -0.001120887 21 1 0.002961627 -0.000097924 0.005699305 22 8 0.000455124 0.001728899 -0.002481054 23 8 0.012702498 -0.001318248 -0.004692300 ------------------------------------------------------------------- Cartesian Forces: Max 0.012702498 RMS 0.002844403 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009063534 RMS 0.001244798 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 -- RFO/linear search Update second derivatives using D2CorX and points 9 10 11 12 DE= -5.25D-04 DEPred=-4.38D-04 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 1.27D-01 DXNew= 4.0363D+00 3.8052D-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 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00443 0.00500 0.00718 0.00994 0.01108 Eigenvalues --- 0.01183 0.02112 0.02930 0.03265 0.03666 Eigenvalues --- 0.04150 0.04389 0.04537 0.04991 0.05164 Eigenvalues --- 0.05196 0.05275 0.05855 0.06829 0.07191 Eigenvalues --- 0.07402 0.07786 0.07863 0.07942 0.07998 Eigenvalues --- 0.08641 0.08918 0.09250 0.09897 0.10171 Eigenvalues --- 0.11378 0.12062 0.13700 0.15809 0.16004 Eigenvalues --- 0.16098 0.16588 0.19189 0.24523 0.25515 Eigenvalues --- 0.27034 0.27158 0.27652 0.28504 0.29915 Eigenvalues --- 0.30081 0.31295 0.31472 0.31526 0.31571 Eigenvalues --- 0.31580 0.31582 0.31583 0.31596 0.31769 Eigenvalues --- 0.31904 0.32741 0.36175 0.37719 0.43807 Eigenvalues --- 0.46273 0.58448 0.78221 RFO step: Lambda=-6.85592308D-04 EMin= 4.43289079D-03 Quartic linear search produced a step of 0.31371. Iteration 1 RMS(Cart)= 0.01910581 RMS(Int)= 0.00042552 Iteration 2 RMS(Cart)= 0.00051951 RMS(Int)= 0.00009934 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00009934 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87117 -0.00072 0.00005 -0.00292 -0.00284 2.86833 R2 2.54052 -0.00268 0.00211 -0.00583 -0.00366 2.53685 R3 2.03470 0.00046 0.00077 0.00077 0.00154 2.03624 R4 2.94040 -0.00173 0.00168 0.00007 0.00173 2.94213 R5 2.08918 0.00033 -0.00039 -0.00093 -0.00132 2.08786 R6 2.92961 0.00017 0.00033 0.00023 0.00056 2.93017 R7 2.86859 -0.00028 0.00042 -0.00243 -0.00198 2.86660 R8 2.94316 -0.00199 0.00156 0.00283 0.00436 2.94752 R9 2.09178 -0.00026 -0.00046 -0.00147 -0.00193 2.08985 R10 2.93195 -0.00053 0.00016 -0.00129 -0.00113 2.93082 R11 2.03707 0.00006 0.00083 0.00034 0.00116 2.03823 R12 2.08394 0.00055 -0.00051 -0.00014 -0.00065 2.08329 R13 2.93556 0.00197 0.00084 0.00299 0.00372 2.93927 R14 2.74759 0.00138 0.00082 0.00029 0.00118 2.74878 R15 2.08999 0.00019 0.00106 0.00143 0.00250 2.09249 R16 2.71336 0.00906 -0.00010 0.00308 0.00290 2.71626 R17 2.08794 0.00072 -0.00020 -0.00021 -0.00041 2.08753 R18 2.08182 0.00040 0.00079 0.00066 0.00146 2.08328 R19 2.92169 -0.00138 0.00066 -0.00207 -0.00141 2.92028 R20 2.08908 0.00076 0.00025 0.00043 0.00068 2.08975 R21 2.08207 0.00025 0.00068 0.00012 0.00080 2.08287 R22 2.07739 -0.00262 0.00162 0.00247 0.00409 2.08148 R23 2.10262 -0.00575 -0.00073 -0.00857 -0.00930 2.09332 R24 2.71608 -0.00007 0.00980 -0.01014 -0.00026 2.71582 R25 2.74433 -0.00497 0.00244 0.00441 0.00683 2.75116 A1 1.99851 0.00065 -0.00008 0.00252 0.00241 2.00093 A2 2.07960 -0.00015 0.00057 0.00003 0.00059 2.08019 A3 2.20501 -0.00049 -0.00051 -0.00264 -0.00317 2.20184 A4 1.83211 0.00059 0.00011 0.00178 0.00185 1.83396 A5 1.98043 0.00024 0.00014 -0.00006 0.00010 1.98054 A6 1.88928 -0.00094 0.00028 0.00035 0.00063 1.88991 A7 1.93793 -0.00078 -0.00007 -0.00196 -0.00200 1.93593 A8 1.89255 0.00068 -0.00059 -0.00159 -0.00219 1.89036 A9 1.92727 0.00023 0.00011 0.00142 0.00152 1.92878 A10 1.85293 -0.00003 -0.00110 -0.00187 -0.00304 1.84989 A11 1.97069 0.00057 0.00066 0.00324 0.00392 1.97461 A12 1.88083 -0.00065 0.00086 -0.00127 -0.00039 1.88044 A13 1.93406 -0.00031 -0.00046 -0.00038 -0.00080 1.93326 A14 1.88663 0.00061 0.00024 0.00150 0.00174 1.88836 A15 1.93474 -0.00019 -0.00020 -0.00128 -0.00150 1.93324 A16 2.00501 -0.00003 -0.00009 0.00026 0.00011 2.00512 A17 2.20301 -0.00031 -0.00077 -0.00191 -0.00271 2.20031 A18 2.07485 0.00035 0.00078 0.00207 0.00282 2.07767 A19 1.96318 -0.00004 -0.00068 -0.00073 -0.00140 1.96179 A20 1.92356 -0.00108 0.00039 -0.00251 -0.00217 1.92140 A21 1.88710 0.00145 0.00020 0.00349 0.00387 1.89096 A22 1.99830 -0.00008 0.00025 -0.00118 -0.00092 1.99738 A23 1.85708 0.00026 -0.00085 0.00028 -0.00057 1.85651 A24 1.82478 -0.00034 0.00076 0.00130 0.00190 1.82668 A25 1.91203 0.00030 -0.00037 0.00119 0.00081 1.91283 A26 1.96131 -0.00051 -0.00287 -0.00280 -0.00569 1.95562 A27 1.89311 0.00206 0.00103 0.00311 0.00429 1.89740 A28 1.98762 0.00020 -0.00098 -0.00266 -0.00366 1.98396 A29 1.84566 -0.00306 0.00268 -0.00328 -0.00083 1.84483 A30 1.85744 0.00100 0.00107 0.00483 0.00598 1.86342 A31 1.90251 0.00003 -0.00004 0.00033 0.00030 1.90280 A32 1.91531 -0.00020 -0.00006 -0.00073 -0.00079 1.91451 A33 1.91881 0.00011 0.00041 0.00083 0.00122 1.92004 A34 1.87194 -0.00002 -0.00014 -0.00027 -0.00041 1.87152 A35 1.92551 -0.00021 -0.00009 -0.00011 -0.00022 1.92529 A36 1.92906 0.00027 -0.00009 -0.00008 -0.00013 1.92893 A37 1.92500 -0.00011 -0.00003 -0.00020 -0.00023 1.92477 A38 1.89627 -0.00003 0.00000 0.00013 0.00013 1.89640 A39 1.91686 0.00010 0.00028 0.00078 0.00107 1.91793 A40 1.92425 -0.00001 -0.00013 -0.00072 -0.00087 1.92338 A41 1.92955 0.00008 0.00000 0.00038 0.00039 1.92994 A42 1.87088 -0.00005 -0.00012 -0.00037 -0.00049 1.87039 A43 2.04396 -0.00136 0.00296 0.00291 0.00589 2.04985 A44 1.89089 -0.00012 -0.00404 0.00173 -0.00222 1.88866 A45 1.88066 -0.00007 -0.00121 -0.01175 -0.01291 1.86775 A46 1.90371 0.00022 0.00213 -0.00162 0.00061 1.90432 A47 1.88364 0.00155 -0.00013 0.00715 0.00718 1.89082 A48 1.85178 -0.00012 0.00005 0.00140 0.00092 1.85270 A49 1.87526 0.00215 0.00040 0.01282 0.01278 1.88804 A50 1.86190 0.00193 0.00208 0.01483 0.01621 1.87811 D1 -1.02500 -0.00027 0.00130 -0.00927 -0.00795 -1.03295 D2 3.13915 0.00015 0.00124 -0.00802 -0.00678 3.13236 D3 0.99345 0.00038 0.00081 -0.01005 -0.00926 0.98419 D4 2.12786 -0.00035 0.00321 -0.00085 0.00240 2.13026 D5 0.00882 0.00007 0.00315 0.00041 0.00356 0.01239 D6 -2.13687 0.00030 0.00271 -0.00163 0.00109 -2.13578 D7 -0.01119 -0.00005 -0.00179 0.01423 0.01245 0.00125 D8 -3.12549 -0.00020 0.00351 -0.00433 -0.00081 -3.12629 D9 3.11818 0.00004 -0.00385 0.00512 0.00129 3.11947 D10 0.00389 -0.00011 0.00145 -0.01344 -0.01196 -0.00808 D11 -1.24289 0.00017 -0.00103 -0.00796 -0.00899 -1.25188 D12 1.01012 -0.00087 -0.00092 -0.01223 -0.01316 0.99696 D13 2.99486 -0.00104 0.00028 -0.01009 -0.00992 2.98494 D14 0.90376 0.00040 -0.00084 -0.00802 -0.00883 0.89493 D15 -3.12642 -0.00064 -0.00073 -0.01229 -0.01300 -3.13941 D16 -1.14167 -0.00081 0.00047 -0.01015 -0.00977 -1.15144 D17 3.02410 0.00065 -0.00114 -0.00853 -0.00963 3.01447 D18 -1.00607 -0.00040 -0.00102 -0.01280 -0.01380 -1.01987 D19 0.97867 -0.00056 0.00018 -0.01066 -0.01056 0.96811 D20 -0.92374 -0.00021 -0.00002 -0.00183 -0.00185 -0.92559 D21 -3.03473 -0.00012 0.00016 -0.00090 -0.00072 -3.03545 D22 1.20716 -0.00011 0.00014 -0.00097 -0.00081 1.20636 D23 1.05492 0.00035 -0.00005 -0.00037 -0.00047 1.05445 D24 -1.05607 0.00044 0.00013 0.00056 0.00066 -1.05541 D25 -3.09736 0.00046 0.00011 0.00049 0.00057 -3.09679 D26 -3.10138 -0.00003 -0.00046 -0.00293 -0.00341 -3.10479 D27 1.07082 0.00006 -0.00028 -0.00200 -0.00228 1.06853 D28 -0.97048 0.00008 -0.00029 -0.00207 -0.00237 -0.97284 D29 1.02916 -0.00002 0.00219 -0.00819 -0.00602 1.02315 D30 -2.13758 0.00010 -0.00270 0.00884 0.00615 -2.13143 D31 -3.13150 -0.00008 0.00127 -0.00798 -0.00672 -3.13822 D32 -0.01506 0.00005 -0.00362 0.00905 0.00545 -0.00961 D33 -0.98883 -0.00041 0.00205 -0.00839 -0.00633 -0.99517 D34 2.12761 -0.00028 -0.00284 0.00864 0.00583 2.13344 D35 -0.93757 -0.00021 -0.00180 -0.01016 -0.01199 -0.94956 D36 1.29029 -0.00010 -0.00563 -0.01488 -0.02052 1.26977 D37 -2.94429 0.00214 -0.00535 -0.00860 -0.01380 -2.95809 D38 -3.08336 -0.00071 -0.00162 -0.01269 -0.01437 -3.09772 D39 -0.85550 -0.00060 -0.00545 -0.01742 -0.02289 -0.87839 D40 1.19311 0.00164 -0.00517 -0.01114 -0.01617 1.17694 D41 1.07650 -0.00068 -0.00124 -0.01185 -0.01314 1.06336 D42 -2.97882 -0.00057 -0.00507 -0.01657 -0.02167 -3.00049 D43 -0.93022 0.00167 -0.00479 -0.01029 -0.01495 -0.94517 D44 3.07575 -0.00006 -0.00072 -0.00423 -0.00498 3.07078 D45 -1.16215 -0.00017 -0.00095 -0.00478 -0.00576 -1.16790 D46 0.96309 0.00011 -0.00084 -0.00481 -0.00565 0.95744 D47 1.08005 0.00000 0.00001 -0.00215 -0.00210 1.07794 D48 3.12533 -0.00012 -0.00022 -0.00271 -0.00288 3.12245 D49 -1.03261 0.00017 -0.00011 -0.00274 -0.00278 -1.03539 D50 -1.04286 0.00010 0.00055 -0.00186 -0.00131 -1.04417 D51 1.00243 -0.00002 0.00032 -0.00242 -0.00209 1.00034 D52 3.12766 0.00027 0.00043 -0.00245 -0.00198 3.12568 D53 -0.05034 0.00071 0.00154 0.01747 0.01901 -0.03133 D54 -2.26341 0.00100 0.00648 0.02231 0.02877 -2.23464 D55 1.98654 0.00161 0.00399 0.01994 0.02399 2.01053 D56 2.18351 -0.00035 0.00115 0.01332 0.01447 2.19798 D57 -0.02956 -0.00006 0.00609 0.01816 0.02424 -0.00532 D58 -2.06279 0.00056 0.00361 0.01579 0.01945 -2.04334 D59 -2.07454 -0.00029 0.00072 0.01389 0.01451 -2.06003 D60 1.99558 0.00000 0.00567 0.01873 0.02427 2.01985 D61 -0.03766 0.00061 0.00318 0.01635 0.01949 -0.01817 D62 -2.34071 0.00111 0.00209 0.01070 0.01295 -2.32776 D63 1.82977 0.00023 0.00326 0.00952 0.01283 1.84260 D64 -0.29132 0.00037 0.00301 0.01009 0.01322 -0.27810 D65 2.39782 -0.00087 -0.00564 -0.03654 -0.04241 2.35542 D66 0.34819 -0.00063 -0.00710 -0.03773 -0.04502 0.30316 D67 -1.77141 0.00021 -0.00788 -0.03542 -0.04339 -1.81480 D68 -0.02923 0.00019 0.00014 0.00758 0.00773 -0.02150 D69 2.06497 0.00009 0.00004 0.00715 0.00718 2.07215 D70 -2.15263 0.00008 -0.00019 0.00647 0.00627 -2.14635 D71 -2.12801 0.00022 -0.00001 0.00671 0.00672 -2.12130 D72 -0.03382 0.00011 -0.00012 0.00629 0.00617 -0.02764 D73 2.03177 0.00010 -0.00035 0.00561 0.00526 2.03704 D74 2.08779 0.00020 0.00028 0.00716 0.00745 2.09524 D75 -2.10120 0.00009 0.00017 0.00673 0.00691 -2.09429 D76 -0.03561 0.00008 -0.00006 0.00605 0.00600 -0.02961 D77 2.53235 -0.00049 -0.01157 -0.04821 -0.05979 2.47256 D78 -1.50797 -0.00214 -0.00915 -0.04443 -0.05346 -1.56144 D79 0.51702 -0.00028 -0.00824 -0.03615 -0.04429 0.47273 D80 -2.56271 0.00116 0.01550 0.04928 0.06484 -2.49788 D81 1.49806 0.00187 0.01270 0.04868 0.06136 1.55942 D82 -0.54045 0.00092 0.01028 0.04637 0.05665 -0.48381 Item Value Threshold Converged? Maximum Force 0.009064 0.000450 NO RMS Force 0.001245 0.000300 NO Maximum Displacement 0.122638 0.001800 NO RMS Displacement 0.019072 0.001200 NO Predicted change in Energy=-3.729877D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.714549 0.264718 0.057184 2 6 0 -1.209078 0.118293 -0.069323 3 6 0 -2.064213 2.586812 0.011901 4 6 0 -3.151996 1.533180 0.099647 5 1 0 -3.324799 -0.620797 0.124476 6 1 0 -4.178761 1.847769 0.200311 7 6 0 -0.840569 0.851732 -1.392285 8 1 0 -1.170526 0.297132 -2.286098 9 6 0 -1.324085 2.329019 -1.336658 10 1 0 -1.934511 2.630206 -2.210030 11 1 0 -2.455886 3.620218 0.052931 12 1 0 -0.869559 -0.932821 -0.093202 13 6 0 -1.064333 2.331342 1.169628 14 1 0 -0.223271 3.042198 1.082443 15 1 0 -1.557517 2.525944 2.136185 16 6 0 -0.545808 0.876842 1.109225 17 1 0 0.550357 0.867942 0.963459 18 1 0 -0.752285 0.352311 2.056374 19 6 0 0.953377 2.286394 -1.849422 20 1 0 1.858509 2.576317 -1.292718 21 1 0 0.988106 2.359486 -2.954201 22 8 0 0.608736 0.941674 -1.477470 23 8 0 -0.131130 3.130211 -1.368462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517856 0.000000 3 C 2.411868 2.613702 0.000000 4 C 1.342445 2.409437 1.516941 0.000000 5 H 1.077530 2.249464 3.448261 2.161040 0.000000 6 H 2.161123 3.447145 2.247887 1.078585 2.613201 7 C 2.440768 1.556908 2.545495 2.834242 3.261948 8 H 2.806426 2.224312 3.364834 3.338535 3.360707 9 C 2.852634 2.550819 1.559762 2.457151 3.852166 10 H 3.368123 3.379140 2.226136 2.832021 4.236961 11 H 3.365457 3.719268 1.105902 2.200563 4.329704 12 H 2.204700 1.104846 3.718341 3.365690 2.484541 13 C 2.869090 2.540381 1.550921 2.477954 3.862276 14 H 3.869369 3.293570 2.177730 3.438089 4.894356 15 H 3.282394 3.283665 2.184727 2.770457 4.131857 16 C 2.486950 1.550580 2.536468 2.870931 3.306878 17 H 3.441631 2.173528 3.270467 3.859551 4.235218 18 H 2.802661 2.186780 3.300609 3.313887 3.361101 19 C 4.601739 3.541981 3.558177 4.606548 5.536319 20 H 5.298922 4.116876 4.133992 5.303958 6.252732 21 H 5.212115 4.262990 4.262170 5.210491 6.079596 22 O 3.722588 2.442393 3.474099 4.120714 4.525511 23 O 4.113097 3.452736 2.436697 3.719070 5.147664 6 7 8 9 10 6 H 0.000000 7 C 3.830402 0.000000 8 H 4.199546 1.102431 0.000000 9 C 3.277660 1.555397 2.248017 0.000000 10 H 3.385057 2.242406 2.456154 1.107299 0.000000 11 H 2.476206 3.516022 4.262171 2.208874 2.524470 12 H 4.332280 2.207507 2.532225 3.520281 4.279048 13 C 3.297435 2.966937 4.011400 2.519712 3.502658 14 H 4.225012 3.362064 4.447443 2.751812 3.733424 15 H 3.328430 3.970781 4.967288 3.486246 4.363781 16 C 3.868743 2.518941 3.500650 2.949047 4.002528 17 H 4.889480 2.735775 3.721140 3.307389 4.398997 18 H 4.173979 3.485751 4.362915 3.968249 4.978821 19 C 5.543703 2.342108 2.942586 2.334862 2.930553 20 H 6.261673 3.204548 3.918742 3.192490 3.902738 21 H 6.075304 2.838477 3.059306 2.821985 3.027998 22 O 5.153260 1.454590 2.057933 2.383349 3.139409 23 O 4.526481 2.386490 3.154162 1.437381 2.051932 11 12 13 14 15 11 H 0.000000 12 H 4.823686 0.000000 13 C 2.201052 3.505344 0.000000 14 H 2.525584 4.195308 1.104674 0.000000 15 H 2.518819 4.172111 1.102422 1.776825 0.000000 16 C 3.505747 2.196708 1.545344 2.189410 2.190374 17 H 4.176311 2.524964 2.188897 2.310854 2.927011 18 H 4.194669 2.507188 2.190949 2.909277 2.319364 19 C 4.125664 4.095211 3.631506 3.248318 4.716677 20 H 4.638373 4.603829 3.829643 3.192529 4.840367 21 H 4.742717 4.740836 4.606437 4.269429 5.693851 22 O 4.348406 2.759582 3.425999 3.414321 4.501230 23 O 2.768565 4.322013 2.819745 2.454215 3.831745 16 17 18 19 20 16 C 0.000000 17 H 1.105851 0.000000 18 H 1.102205 1.776855 0.000000 19 C 3.603885 3.175961 4.680299 0.000000 20 H 3.799774 3.117714 4.793627 1.101471 0.000000 21 H 4.589396 4.214782 5.671293 1.107739 1.888158 22 O 2.833402 2.442740 3.832464 1.437149 2.065943 23 O 3.374694 3.319659 4.453320 1.455852 2.066688 21 22 23 21 H 0.000000 22 O 2.082029 0.000000 23 O 2.088367 2.312785 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 1.995507 0.700538 -0.729701 2 6 0 0.805710 1.310177 -0.010946 3 6 0 0.825808 -1.302787 -0.069703 4 6 0 2.004739 -0.641573 -0.758199 5 1 0 2.748905 1.350393 -1.143405 6 1 0 2.764984 -1.262011 -1.205894 7 6 0 -0.443240 0.786673 -0.779080 8 1 0 -0.550887 1.251930 -1.772711 9 6 0 -0.448880 -0.768653 -0.792703 10 1 0 -0.566301 -1.203975 -1.804047 11 1 0 0.864169 -2.407379 -0.107427 12 1 0 0.822239 2.414719 0.009033 13 6 0 0.794981 -0.803448 1.398312 14 1 0 -0.098932 -1.215203 1.899991 15 1 0 1.677197 -1.184108 1.938800 16 6 0 0.764637 0.741254 1.430906 17 1 0 -0.159680 1.094722 1.924467 18 1 0 1.614549 1.133221 2.013029 19 6 0 -2.483569 -0.001888 0.057997 20 1 0 -2.939043 -0.022920 1.060663 21 1 0 -3.167144 -0.010890 -0.813627 22 8 0 -1.631556 1.152545 -0.024178 23 8 0 -1.606471 -1.160075 -0.035844 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0250850 1.1660546 1.0574877 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 388.3345874610 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\ps4615\Desktop\TS comp lab\Exercise 2 - exo - real\start from product\product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 0.006503 0.001121 0.000973 Ang= 0.76 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = -0.111133395100 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 0.000561672 0.000891133 0.001749898 2 6 -0.000936410 0.002893226 -0.002826573 3 6 0.001726848 -0.001421598 -0.002331056 4 6 -0.000084825 -0.000583053 -0.000328511 5 1 -0.000132297 -0.000275444 -0.000129099 6 1 0.000088120 -0.000043773 0.000147285 7 6 0.004711538 -0.002710042 0.003069655 8 1 -0.000585776 -0.000038361 -0.000544682 9 6 -0.009518658 0.000383102 0.003165596 10 1 0.000054598 -0.000448036 0.000723347 11 1 0.000083310 0.000239629 -0.000390560 12 1 -0.000093121 -0.000753824 -0.000554864 13 6 -0.000934999 -0.001654943 0.000267716 14 1 0.000601661 0.000522058 -0.000269505 15 1 0.000094620 0.000383060 0.000097228 16 6 -0.001102576 0.000677936 0.000562030 17 1 0.000604228 0.000011728 -0.000011639 18 1 0.000057838 -0.000234895 -0.000091144 19 6 -0.006428019 0.004333485 0.002884614 20 1 -0.002121451 -0.001276778 -0.002216086 21 1 0.001988829 0.000388924 0.004322576 22 8 -0.000076992 0.000928093 -0.002055551 23 8 0.011441862 -0.002211627 -0.005240673 ------------------------------------------------------------------- Cartesian Forces: Max 0.011441862 RMS 0.002560141 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007481298 RMS 0.001038181 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 -- RFO/linear search Update second derivatives using D2CorX and points 10 11 12 13 DE= -5.39D-04 DEPred=-3.73D-04 R= 1.44D+00 TightC=F SS= 1.41D+00 RLast= 1.90D-01 DXNew= 4.0363D+00 5.6948D-01 Trust test= 1.44D+00 RLast= 1.90D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00411 0.00475 0.00563 0.00813 0.01141 Eigenvalues --- 0.01203 0.02105 0.02924 0.03257 0.03657 Eigenvalues --- 0.04171 0.04388 0.04541 0.04982 0.05161 Eigenvalues --- 0.05196 0.05269 0.05852 0.06892 0.07234 Eigenvalues --- 0.07495 0.07792 0.07929 0.07982 0.08077 Eigenvalues --- 0.08629 0.08924 0.09225 0.10045 0.10398 Eigenvalues --- 0.11288 0.12060 0.13731 0.15842 0.16013 Eigenvalues --- 0.16132 0.18160 0.19159 0.24333 0.25499 Eigenvalues --- 0.27033 0.27149 0.27633 0.28265 0.29893 Eigenvalues --- 0.30284 0.31292 0.31472 0.31532 0.31559 Eigenvalues --- 0.31580 0.31581 0.31584 0.31594 0.31653 Eigenvalues --- 0.31987 0.33432 0.35919 0.37787 0.40210 Eigenvalues --- 0.49014 0.58956 0.77214 RFO step: Lambda=-7.03329546D-04 EMin= 4.11238025D-03 Quartic linear search produced a step of 1.03799. Iteration 1 RMS(Cart)= 0.03848623 RMS(Int)= 0.00170308 Iteration 2 RMS(Cart)= 0.00202468 RMS(Int)= 0.00044902 Iteration 3 RMS(Cart)= 0.00000238 RMS(Int)= 0.00044902 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00044902 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86833 -0.00025 -0.00295 -0.00147 -0.00431 2.86402 R2 2.53685 -0.00054 -0.00380 -0.00005 -0.00353 2.53332 R3 2.03624 0.00029 0.00159 0.00188 0.00347 2.03971 R4 2.94213 -0.00214 0.00180 -0.00292 -0.00115 2.94098 R5 2.08786 0.00070 -0.00137 0.00139 0.00002 2.08787 R6 2.93017 0.00002 0.00058 -0.00201 -0.00150 2.92867 R7 2.86660 -0.00001 -0.00206 -0.00064 -0.00254 2.86406 R8 2.94752 -0.00288 0.00453 -0.00659 -0.00216 2.94537 R9 2.08985 0.00018 -0.00200 0.00039 -0.00161 2.08824 R10 2.93082 -0.00020 -0.00117 0.00077 -0.00042 2.93040 R11 2.03823 -0.00008 0.00121 0.00113 0.00233 2.04056 R12 2.08329 0.00064 -0.00067 0.00101 0.00034 2.08363 R13 2.93927 0.00095 0.00386 -0.00215 0.00150 2.94077 R14 2.74878 -0.00090 0.00123 -0.00717 -0.00569 2.74309 R15 2.09249 -0.00072 0.00259 -0.00297 -0.00038 2.09211 R16 2.71626 0.00565 0.00301 -0.00491 -0.00217 2.71409 R17 2.08753 0.00082 -0.00042 0.00175 0.00133 2.08886 R18 2.08328 0.00011 0.00152 0.00124 0.00276 2.08603 R19 2.92028 -0.00087 -0.00146 -0.00180 -0.00339 2.91689 R20 2.08975 0.00060 0.00071 0.00147 0.00218 2.09193 R21 2.08287 0.00002 0.00083 0.00082 0.00165 2.08452 R22 2.08148 -0.00320 0.00424 -0.00576 -0.00152 2.07996 R23 2.09332 -0.00422 -0.00965 -0.00831 -0.01796 2.07536 R24 2.71582 -0.00082 -0.00027 0.00793 0.00784 2.72366 R25 2.75116 -0.00748 0.00709 -0.01194 -0.00500 2.74616 A1 2.00093 0.00015 0.00251 -0.00031 0.00214 2.00307 A2 2.08019 -0.00013 0.00061 0.00119 0.00178 2.08197 A3 2.20184 -0.00001 -0.00329 -0.00046 -0.00377 2.19807 A4 1.83396 0.00058 0.00192 0.01080 0.01251 1.84647 A5 1.98054 -0.00003 0.00011 -0.00352 -0.00329 1.97725 A6 1.88991 -0.00056 0.00065 -0.00549 -0.00481 1.88510 A7 1.93593 -0.00036 -0.00208 -0.00100 -0.00298 1.93295 A8 1.89036 0.00022 -0.00227 -0.00183 -0.00403 1.88633 A9 1.92878 0.00017 0.00157 0.00131 0.00277 1.93156 A10 1.84989 0.00017 -0.00316 -0.00339 -0.00679 1.84310 A11 1.97461 0.00020 0.00407 0.00027 0.00444 1.97905 A12 1.88044 -0.00035 -0.00041 0.00452 0.00418 1.88462 A13 1.93326 -0.00025 -0.00083 -0.00298 -0.00367 1.92958 A14 1.88836 0.00026 0.00180 0.00149 0.00335 1.89171 A15 1.93324 -0.00002 -0.00156 0.00019 -0.00149 1.93175 A16 2.00512 -0.00029 0.00012 -0.00227 -0.00242 2.00270 A17 2.20031 0.00013 -0.00281 -0.00063 -0.00374 2.19656 A18 2.07767 0.00016 0.00293 0.00222 0.00484 2.08251 A19 1.96179 0.00013 -0.00145 0.00069 -0.00080 1.96099 A20 1.92140 -0.00052 -0.00225 0.00083 -0.00167 1.91973 A21 1.89096 0.00080 0.00401 0.00037 0.00508 1.89605 A22 1.99738 -0.00031 -0.00096 -0.00519 -0.00596 1.99142 A23 1.85651 0.00017 -0.00059 -0.00381 -0.00432 1.85219 A24 1.82668 -0.00018 0.00197 0.00773 0.00895 1.83563 A25 1.91283 0.00043 0.00084 -0.00148 -0.00072 1.91211 A26 1.95562 -0.00025 -0.00591 -0.00231 -0.00836 1.94726 A27 1.89740 0.00118 0.00446 -0.00088 0.00423 1.90163 A28 1.98396 0.00013 -0.00380 -0.00104 -0.00470 1.97925 A29 1.84483 -0.00205 -0.00086 0.00796 0.00607 1.85089 A30 1.86342 0.00051 0.00620 -0.00162 0.00490 1.86832 A31 1.90280 -0.00004 0.00031 -0.00212 -0.00180 1.90101 A32 1.91451 -0.00012 -0.00082 0.00119 0.00033 1.91484 A33 1.92004 0.00005 0.00127 0.00153 0.00281 1.92285 A34 1.87152 -0.00004 -0.00043 -0.00124 -0.00167 1.86986 A35 1.92529 -0.00021 -0.00023 -0.00128 -0.00160 1.92369 A36 1.92893 0.00035 -0.00014 0.00181 0.00175 1.93067 A37 1.92477 -0.00008 -0.00024 -0.00350 -0.00378 1.92098 A38 1.89640 -0.00003 0.00014 0.00163 0.00176 1.89817 A39 1.91793 -0.00002 0.00111 -0.00087 0.00027 1.91820 A40 1.92338 -0.00009 -0.00090 0.00111 0.00016 1.92355 A41 1.92994 0.00027 0.00040 0.00190 0.00237 1.93231 A42 1.87039 -0.00005 -0.00051 -0.00016 -0.00068 1.86970 A43 2.04985 -0.00142 0.00611 -0.00362 0.00246 2.05231 A44 1.88866 -0.00063 -0.00231 -0.01998 -0.02159 1.86707 A45 1.86775 0.00017 -0.01340 -0.00041 -0.01317 1.85458 A46 1.90432 0.00007 0.00063 0.00474 0.00552 1.90985 A47 1.89082 0.00035 0.00745 -0.00127 0.00648 1.89731 A48 1.85270 0.00182 0.00096 0.02381 0.02241 1.87511 A49 1.88804 0.00036 0.01327 -0.00610 0.00474 1.89278 A50 1.87811 0.00050 0.01682 -0.00052 0.01286 1.89096 D1 -1.03295 0.00030 -0.00825 0.02463 0.01642 -1.01653 D2 3.13236 0.00037 -0.00704 0.02065 0.01359 -3.13724 D3 0.98419 0.00059 -0.00961 0.02537 0.01575 0.99994 D4 2.13026 -0.00008 0.00249 0.00528 0.00779 2.13805 D5 0.01239 -0.00001 0.00370 0.00130 0.00496 0.01735 D6 -2.13578 0.00021 0.00113 0.00602 0.00713 -2.12866 D7 0.00125 -0.00023 0.01292 -0.02851 -0.01557 -0.01431 D8 -3.12629 -0.00024 -0.00084 0.02910 0.02818 -3.09812 D9 3.11947 0.00018 0.00134 -0.00757 -0.00619 3.11328 D10 -0.00808 0.00017 -0.01242 0.05005 0.03756 0.02948 D11 -1.25188 0.00018 -0.00933 -0.00640 -0.01577 -1.26765 D12 0.99696 -0.00057 -0.01366 -0.01216 -0.02576 0.97120 D13 2.98494 -0.00062 -0.01030 -0.00235 -0.01320 2.97173 D14 0.89493 0.00030 -0.00917 -0.00443 -0.01355 0.88137 D15 -3.13941 -0.00045 -0.01349 -0.01019 -0.02355 3.12022 D16 -1.15144 -0.00050 -0.01014 -0.00038 -0.01099 -1.16243 D17 3.01447 0.00043 -0.01000 -0.00462 -0.01457 2.99990 D18 -1.01987 -0.00031 -0.01432 -0.01037 -0.02457 -1.04443 D19 0.96811 -0.00036 -0.01096 -0.00056 -0.01201 0.95610 D20 -0.92559 -0.00046 -0.00192 -0.00831 -0.01023 -0.93582 D21 -3.03545 -0.00028 -0.00075 -0.00856 -0.00922 -3.04467 D22 1.20636 -0.00019 -0.00084 -0.00881 -0.00957 1.19679 D23 1.05445 0.00005 -0.00049 0.00061 -0.00009 1.05436 D24 -1.05541 0.00023 0.00068 0.00036 0.00093 -1.05449 D25 -3.09679 0.00032 0.00059 0.00010 0.00058 -3.09621 D26 -3.10479 -0.00015 -0.00354 -0.00099 -0.00464 -3.10943 D27 1.06853 0.00003 -0.00237 -0.00124 -0.00363 1.06491 D28 -0.97284 0.00012 -0.00246 -0.00149 -0.00398 -0.97682 D29 1.02315 -0.00002 -0.00625 0.02237 0.01611 1.03925 D30 -2.13143 -0.00002 0.00638 -0.03092 -0.02462 -2.15606 D31 -3.13822 -0.00009 -0.00697 0.01654 0.00959 -3.12862 D32 -0.00961 -0.00009 0.00565 -0.03675 -0.03114 -0.04075 D33 -0.99517 -0.00024 -0.00657 0.02019 0.01364 -0.98152 D34 2.13344 -0.00024 0.00605 -0.03310 -0.02709 2.10636 D35 -0.94956 -0.00031 -0.01245 -0.01135 -0.02399 -0.97355 D36 1.26977 0.00002 -0.02130 -0.01562 -0.03691 1.23287 D37 -2.95809 0.00125 -0.01432 -0.01955 -0.03319 -2.99127 D38 -3.09772 -0.00051 -0.01491 -0.00777 -0.02295 -3.12067 D39 -0.87839 -0.00019 -0.02376 -0.01203 -0.03586 -0.91425 D40 1.17694 0.00104 -0.01678 -0.01596 -0.03214 1.14479 D41 1.06336 -0.00050 -0.01364 -0.00713 -0.02099 1.04237 D42 -3.00049 -0.00018 -0.02249 -0.01139 -0.03391 -3.03440 D43 -0.94517 0.00105 -0.01551 -0.01532 -0.03019 -0.97535 D44 3.07078 0.00011 -0.00517 -0.00483 -0.01007 3.06071 D45 -1.16790 -0.00003 -0.00597 -0.00688 -0.01292 -1.18082 D46 0.95744 0.00036 -0.00586 -0.00286 -0.00870 0.94874 D47 1.07794 -0.00004 -0.00218 -0.00390 -0.00594 1.07200 D48 3.12245 -0.00018 -0.00299 -0.00595 -0.00879 3.11366 D49 -1.03539 0.00021 -0.00288 -0.00193 -0.00457 -1.03996 D50 -1.04417 0.00011 -0.00136 -0.00131 -0.00264 -1.04681 D51 1.00034 -0.00003 -0.00217 -0.00335 -0.00550 0.99484 D52 3.12568 0.00036 -0.00206 0.00066 -0.00128 3.12441 D53 -0.03133 0.00050 0.01973 0.01023 0.02995 -0.00138 D54 -2.23464 0.00038 0.02987 0.01529 0.04514 -2.18950 D55 2.01053 0.00099 0.02490 0.01278 0.03787 2.04839 D56 2.19798 -0.00002 0.01502 0.00765 0.02264 2.22062 D57 -0.00532 -0.00014 0.02516 0.01272 0.03783 0.03250 D58 -2.04334 0.00046 0.02019 0.01020 0.03056 -2.01278 D59 -2.06003 -0.00009 0.01506 0.00526 0.01998 -2.04005 D60 2.01985 -0.00020 0.02520 0.01032 0.03516 2.05501 D61 -0.01817 0.00040 0.02023 0.00781 0.02790 0.00973 D62 -2.32776 0.00107 0.01345 0.02635 0.04004 -2.28773 D63 1.84260 0.00038 0.01332 0.02749 0.04068 1.88328 D64 -0.27810 0.00075 0.01372 0.03141 0.04514 -0.23295 D65 2.35542 -0.00061 -0.04402 -0.03916 -0.08362 2.27180 D66 0.30316 -0.00062 -0.04673 -0.04121 -0.08814 0.21503 D67 -1.81480 0.00004 -0.04504 -0.04334 -0.08840 -1.90320 D68 -0.02150 0.00010 0.00802 0.00205 0.01010 -0.01141 D69 2.07215 -0.00005 0.00746 0.00255 0.00998 2.08213 D70 -2.14635 0.00000 0.00651 0.00422 0.01071 -2.13564 D71 -2.12130 0.00025 0.00697 0.00452 0.01155 -2.10975 D72 -0.02764 0.00010 0.00641 0.00502 0.01143 -0.01621 D73 2.03704 0.00015 0.00546 0.00669 0.01216 2.04920 D74 2.09524 0.00021 0.00773 0.00573 0.01352 2.10876 D75 -2.09429 0.00006 0.00717 0.00623 0.01340 -2.08089 D76 -0.02961 0.00011 0.00623 0.00790 0.01414 -0.01547 D77 2.47256 0.00064 -0.06206 -0.05161 -0.11406 2.35850 D78 -1.56144 -0.00156 -0.05549 -0.06707 -0.12230 -1.68374 D79 0.47273 -0.00015 -0.04598 -0.05354 -0.09950 0.37323 D80 -2.49788 0.00039 0.06730 0.06980 0.13756 -2.36031 D81 1.55942 0.00182 0.06369 0.07535 0.13901 1.69842 D82 -0.48381 0.00061 0.05880 0.05808 0.11714 -0.36666 Item Value Threshold Converged? Maximum Force 0.007481 0.000450 NO RMS Force 0.001038 0.000300 NO Maximum Displacement 0.250629 0.001800 NO RMS Displacement 0.038504 0.001200 NO Predicted change in Energy=-4.847574D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.716404 0.270519 0.071508 2 6 0 -1.216123 0.117289 -0.078984 3 6 0 -2.060187 2.585669 0.003379 4 6 0 -3.151025 1.538276 0.103752 5 1 0 -3.331686 -0.612435 0.154297 6 1 0 -4.174695 1.852599 0.242724 7 6 0 -0.846501 0.846810 -1.403085 8 1 0 -1.173693 0.287769 -2.295367 9 6 0 -1.347345 2.319478 -1.356878 10 1 0 -1.992331 2.591703 -2.214520 11 1 0 -2.441760 3.621905 0.045244 12 1 0 -0.885313 -0.936503 -0.107146 13 6 0 -1.044074 2.329631 1.146455 14 1 0 -0.197931 3.032575 1.037968 15 1 0 -1.518749 2.539928 2.120627 16 6 0 -0.537531 0.872585 1.091860 17 1 0 0.558778 0.854272 0.939448 18 1 0 -0.741997 0.352552 2.042933 19 6 0 0.949393 2.299705 -1.818321 20 1 0 1.785022 2.582415 -1.160091 21 1 0 1.103195 2.388305 -2.902115 22 8 0 0.599274 0.939851 -1.493423 23 8 0 -0.172109 3.141225 -1.436371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515576 0.000000 3 C 2.407319 2.610006 0.000000 4 C 1.340576 2.407581 1.515597 0.000000 5 H 1.079368 2.250006 3.444904 2.158878 0.000000 6 H 2.158450 3.444989 2.250738 1.079820 2.606698 7 C 2.450116 1.556298 2.544564 2.838928 3.275818 8 H 2.825306 2.223335 3.369043 3.351028 3.386467 9 C 2.848305 2.549484 1.558621 2.448873 3.849334 10 H 3.337379 3.359425 2.218945 2.797618 4.203769 11 H 3.362724 3.714829 1.105050 2.201815 4.328221 12 H 2.200389 1.104855 3.714599 3.361913 2.481555 13 C 2.862192 2.534908 1.550698 2.480466 3.856592 14 H 3.860790 3.283777 2.176717 3.438960 4.887473 15 H 3.283822 3.286192 2.185861 2.781262 4.134077 16 C 2.480139 1.549786 2.537308 2.872256 3.300245 17 H 3.438154 2.174999 3.276117 3.863792 4.231241 18 H 2.791331 2.186933 3.299124 3.312066 3.347333 19 C 4.596424 3.532377 3.529580 4.592120 5.540706 20 H 5.208122 4.031440 4.017376 5.201162 6.173766 21 H 5.283634 4.301956 4.299749 5.277895 6.165572 22 O 3.727027 2.443954 3.467257 4.119930 4.536190 23 O 4.121661 3.475148 2.438516 3.716903 5.157821 6 7 8 9 10 6 H 0.000000 7 C 3.846709 0.000000 8 H 4.230439 1.102610 0.000000 9 C 3.281861 1.556191 2.244718 0.000000 10 H 3.368536 2.239644 2.446388 1.107097 0.000000 11 H 2.484453 3.513355 4.266488 2.204543 2.523854 12 H 4.326838 2.204806 2.523949 3.518055 4.256143 13 C 3.293187 2.956002 4.004016 2.521657 3.502003 14 H 4.223672 3.340202 4.426872 2.750445 3.740711 15 H 3.324604 3.966751 4.969134 3.488699 4.361245 16 C 3.861402 2.514135 3.495715 2.957298 4.000495 17 H 4.887520 2.731726 3.713006 3.324642 4.412974 18 H 4.156238 3.482851 4.360207 3.974161 4.970215 19 C 5.541127 2.347032 2.963604 2.342717 2.982612 20 H 6.165935 3.161690 3.912576 3.149537 3.921773 21 H 6.167100 2.902519 3.156678 2.897869 3.177490 22 O 5.161210 1.451579 2.052251 2.389841 3.156740 23 O 4.527760 2.391705 3.143765 1.436234 2.054434 11 12 13 14 15 11 H 0.000000 12 H 4.819215 0.000000 13 C 2.199128 3.502050 0.000000 14 H 2.523406 4.187763 1.105376 0.000000 15 H 2.515917 4.177294 1.103881 1.777473 0.000000 16 C 3.504319 2.198038 1.543550 2.187187 2.191160 17 H 4.178830 2.527377 2.188303 2.308098 2.924506 18 H 4.191494 2.510985 2.191749 2.913500 2.322497 19 C 4.089133 4.094790 3.572772 3.164149 4.654540 20 H 4.516532 4.541164 3.658940 2.994364 4.656160 21 H 4.772359 4.777067 4.583136 4.199080 5.667938 22 O 4.336911 2.765224 3.406030 3.379789 4.484153 23 O 2.752736 4.347800 2.844292 2.476858 3.850615 16 17 18 19 20 16 C 0.000000 17 H 1.107004 0.000000 18 H 1.103078 1.778037 0.000000 19 C 3.566057 3.138016 4.643434 0.000000 20 H 3.659106 2.982988 4.649460 1.100667 0.000000 21 H 4.576159 4.172201 5.657078 1.098233 1.880749 22 O 2.824985 2.434713 3.827498 1.441300 2.053077 23 O 3.416462 3.377701 4.495223 1.453206 2.054011 21 22 23 21 H 0.000000 22 O 2.082396 0.000000 23 O 2.083674 2.333310 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 2.010189 0.657585 -0.730993 2 6 0 0.817083 1.304432 -0.056414 3 6 0 0.811036 -1.305326 -0.020922 4 6 0 2.002140 -0.682934 -0.721591 5 1 0 2.780017 1.283532 -1.155951 6 1 0 2.777605 -1.322851 -1.115511 7 6 0 -0.436224 0.768455 -0.807422 8 1 0 -0.540994 1.206102 -1.814019 9 6 0 -0.443618 -0.787586 -0.787139 10 1 0 -0.520738 -1.240125 -1.794574 11 1 0 0.833569 -2.410130 -0.015030 12 1 0 0.846335 2.408602 -0.082075 13 6 0 0.763599 -0.750801 1.426461 14 1 0 -0.146896 -1.129676 1.925770 15 1 0 1.629095 -1.128201 1.998334 16 6 0 0.757358 0.792591 1.405191 17 1 0 -0.165520 1.177890 1.879845 18 1 0 1.609685 1.194134 1.978849 19 6 0 -2.464209 0.005174 0.094374 20 1 0 -2.805584 0.002292 1.140760 21 1 0 -3.231762 -0.003582 -0.691057 22 8 0 -1.622773 1.163678 -0.070549 23 8 0 -1.623345 -1.169618 -0.062528 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0207711 1.1699267 1.0594458 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 388.4515971601 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\ps4615\Desktop\TS comp lab\Exercise 2 - exo - real\start from product\product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999873 0.015439 0.002347 0.003125 Ang= 1.83 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = -0.111656315475 A.U. after 12 cycles NFock= 11 Conv=0.63D-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 -0.000655185 -0.002034286 -0.000464779 2 6 0.000543728 0.001679642 -0.002290556 3 6 0.001535422 -0.000820394 -0.002776659 4 6 -0.001529472 0.001296947 0.003971712 5 1 0.000514706 0.000108186 -0.000045526 6 1 0.000521838 0.000245740 -0.001257689 7 6 0.002747191 -0.002048126 0.002034575 8 1 -0.000658275 -0.000378514 -0.000694152 9 6 -0.007821425 -0.001054411 0.002630480 10 1 0.000943624 0.000405441 0.000010029 11 1 -0.000425273 0.000649630 -0.000138980 12 1 0.000184399 -0.000923171 -0.000359424 13 6 -0.000852197 -0.000299971 0.001099398 14 1 0.000247699 0.000518951 -0.000134863 15 1 0.000319135 0.000138729 -0.000554505 16 6 -0.000193665 0.000096620 0.001220509 17 1 0.000036990 -0.000163820 0.000145176 18 1 0.000150895 0.000026774 -0.000379805 19 6 -0.004750677 0.002026990 0.007722015 20 1 0.000592280 -0.000134133 -0.002656128 21 1 0.000811969 0.000107754 0.000697167 22 8 -0.001526591 0.004296369 -0.002859685 23 8 0.009262885 -0.003740948 -0.004918310 ------------------------------------------------------------------- Cartesian Forces: Max 0.009262885 RMS 0.002368608 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006421741 RMS 0.000909768 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 Update second derivatives using D2CorX and points 12 13 14 DE= -5.23D-04 DEPred=-4.85D-04 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 3.87D-01 DXNew= 4.0363D+00 1.1607D+00 Trust test= 1.08D+00 RLast= 3.87D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00305 0.00474 0.00598 0.00798 0.01145 Eigenvalues --- 0.01318 0.02116 0.02967 0.03257 0.03657 Eigenvalues --- 0.04197 0.04391 0.04561 0.04985 0.05156 Eigenvalues --- 0.05189 0.05288 0.05823 0.06852 0.07365 Eigenvalues --- 0.07504 0.07795 0.07965 0.07970 0.08185 Eigenvalues --- 0.08693 0.08901 0.09373 0.10042 0.10832 Eigenvalues --- 0.11255 0.12060 0.13365 0.15559 0.16013 Eigenvalues --- 0.16209 0.17511 0.19206 0.24725 0.25578 Eigenvalues --- 0.27058 0.27179 0.27597 0.28356 0.29845 Eigenvalues --- 0.30238 0.31302 0.31464 0.31479 0.31548 Eigenvalues --- 0.31580 0.31582 0.31583 0.31588 0.31624 Eigenvalues --- 0.32173 0.33301 0.35578 0.37089 0.40455 Eigenvalues --- 0.48794 0.59620 0.73682 RFO step: Lambda=-7.02169153D-04 EMin= 3.04654304D-03 Quartic linear search produced a step of 0.10063. Iteration 1 RMS(Cart)= 0.02280868 RMS(Int)= 0.00056984 Iteration 2 RMS(Cart)= 0.00068772 RMS(Int)= 0.00023526 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00023526 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86402 0.00085 -0.00043 0.00074 0.00035 2.86438 R2 2.53332 0.00201 -0.00036 0.00219 0.00207 2.53539 R3 2.03971 -0.00039 0.00035 0.00046 0.00081 2.04052 R4 2.94098 -0.00118 -0.00012 -0.00255 -0.00272 2.93826 R5 2.08787 0.00094 0.00000 0.00190 0.00190 2.08978 R6 2.92867 0.00075 -0.00015 0.00504 0.00485 2.93353 R7 2.86406 0.00058 -0.00026 0.00160 0.00149 2.86556 R8 2.94537 -0.00122 -0.00022 -0.00034 -0.00063 2.94474 R9 2.08824 0.00075 -0.00016 0.00063 0.00047 2.08871 R10 2.93040 0.00021 -0.00004 0.00029 0.00024 2.93064 R11 2.04056 -0.00059 0.00023 -0.00060 -0.00036 2.04020 R12 2.08363 0.00095 0.00003 0.00231 0.00235 2.08598 R13 2.94077 -0.00015 0.00015 0.00659 0.00658 2.94736 R14 2.74309 -0.00074 -0.00057 -0.00312 -0.00360 2.73949 R15 2.09211 -0.00046 -0.00004 -0.00085 -0.00089 2.09122 R16 2.71409 0.00471 -0.00022 0.01254 0.01224 2.72633 R17 2.08886 0.00053 0.00013 0.00146 0.00159 2.09045 R18 2.08603 -0.00060 0.00028 -0.00032 -0.00004 2.08599 R19 2.91689 0.00025 -0.00034 0.00155 0.00116 2.91805 R20 2.09193 0.00002 0.00022 0.00074 0.00096 2.09289 R21 2.08452 -0.00037 0.00017 -0.00012 0.00004 2.08456 R22 2.07996 -0.00117 -0.00015 0.00172 0.00157 2.08153 R23 2.07536 -0.00057 -0.00181 -0.00716 -0.00897 2.06639 R24 2.72366 -0.00252 0.00079 -0.00431 -0.00347 2.72019 R25 2.74616 -0.00642 -0.00050 -0.00474 -0.00533 2.74084 A1 2.00307 -0.00028 0.00022 0.00075 0.00092 2.00398 A2 2.08197 -0.00023 0.00018 -0.00076 -0.00085 2.08112 A3 2.19807 0.00051 -0.00038 -0.00043 -0.00107 2.19700 A4 1.84647 0.00023 0.00126 0.00268 0.00386 1.85033 A5 1.97725 -0.00003 -0.00033 -0.00159 -0.00185 1.97540 A6 1.88510 -0.00034 -0.00048 -0.00162 -0.00215 1.88295 A7 1.93295 -0.00012 -0.00030 -0.00311 -0.00338 1.92957 A8 1.88633 0.00015 -0.00041 0.00149 0.00113 1.88746 A9 1.93156 0.00012 0.00028 0.00230 0.00256 1.93412 A10 1.84310 0.00021 -0.00068 0.00405 0.00331 1.84641 A11 1.97905 -0.00002 0.00045 0.00267 0.00313 1.98218 A12 1.88462 -0.00026 0.00042 -0.00592 -0.00547 1.87915 A13 1.92958 0.00008 -0.00037 -0.00182 -0.00215 1.92744 A14 1.89171 0.00011 0.00034 0.00196 0.00229 1.89400 A15 1.93175 -0.00010 -0.00015 -0.00080 -0.00098 1.93077 A16 2.00270 -0.00043 -0.00024 -0.00083 -0.00153 2.00118 A17 2.19656 0.00068 -0.00038 0.00194 0.00074 2.19731 A18 2.08251 -0.00020 0.00049 0.00247 0.00214 2.08465 A19 1.96099 -0.00014 -0.00008 -0.00094 -0.00104 1.95995 A20 1.91973 0.00008 -0.00017 -0.00454 -0.00487 1.91486 A21 1.89605 0.00096 0.00051 0.00888 0.00976 1.90580 A22 1.99142 -0.00010 -0.00060 -0.00466 -0.00520 1.98622 A23 1.85219 0.00028 -0.00043 0.00042 -0.00003 1.85216 A24 1.83563 -0.00105 0.00090 0.00216 0.00275 1.83837 A25 1.91211 0.00054 -0.00007 0.00334 0.00324 1.91536 A26 1.94726 -0.00005 -0.00084 0.00329 0.00243 1.94970 A27 1.90163 0.00123 0.00043 0.00342 0.00412 1.90575 A28 1.97925 0.00016 -0.00047 0.00022 -0.00022 1.97904 A29 1.85089 -0.00208 0.00061 -0.00890 -0.00871 1.84218 A30 1.86832 0.00015 0.00049 -0.00200 -0.00140 1.86692 A31 1.90101 -0.00010 -0.00018 -0.00118 -0.00132 1.89969 A32 1.91484 -0.00018 0.00003 -0.00080 -0.00077 1.91407 A33 1.92285 0.00013 0.00028 -0.00069 -0.00047 1.92237 A34 1.86986 -0.00005 -0.00017 -0.00180 -0.00198 1.86788 A35 1.92369 -0.00025 -0.00016 0.00180 0.00161 1.92530 A36 1.93067 0.00043 0.00018 0.00259 0.00283 1.93350 A37 1.92098 -0.00007 -0.00038 0.00041 -0.00006 1.92092 A38 1.89817 -0.00007 0.00018 -0.00080 -0.00061 1.89755 A39 1.91820 0.00002 0.00003 0.00015 0.00022 1.91842 A40 1.92355 -0.00019 0.00002 -0.00013 -0.00010 1.92345 A41 1.93231 0.00040 0.00024 0.00260 0.00287 1.93519 A42 1.86970 -0.00010 -0.00007 -0.00235 -0.00243 1.86727 A43 2.05231 -0.00167 0.00025 -0.01128 -0.01105 2.04126 A44 1.86707 0.00117 -0.00217 0.01052 0.00859 1.87566 A45 1.85458 0.00161 -0.00133 0.00711 0.00597 1.86055 A46 1.90985 -0.00067 0.00056 -0.00754 -0.00675 1.90310 A47 1.89731 -0.00021 0.00065 0.00285 0.00381 1.90111 A48 1.87511 -0.00006 0.00226 -0.00058 0.00050 1.87561 A49 1.89278 0.00221 0.00048 0.01703 0.01632 1.90910 A50 1.89096 0.00156 0.00129 0.01910 0.01886 1.90982 D1 -1.01653 0.00000 0.00165 -0.02280 -0.02115 -1.03768 D2 -3.13724 0.00002 0.00137 -0.01981 -0.01846 3.12749 D3 0.99994 0.00013 0.00159 -0.02052 -0.01895 0.98100 D4 2.13805 -0.00006 0.00078 0.01204 0.01283 2.15088 D5 0.01735 -0.00005 0.00050 0.01502 0.01552 0.03287 D6 -2.12866 0.00006 0.00072 0.01432 0.01503 -2.11362 D7 -0.01431 0.00037 -0.00157 0.03523 0.03366 0.01935 D8 -3.09812 -0.00057 0.00284 -0.03823 -0.03537 -3.13348 D9 3.11328 0.00044 -0.00062 -0.00230 -0.00293 3.11035 D10 0.02948 -0.00051 0.00378 -0.07575 -0.07196 -0.04248 D11 -1.26765 0.00013 -0.00159 -0.00176 -0.00335 -1.27100 D12 0.97120 -0.00006 -0.00259 -0.01241 -0.01499 0.95621 D13 2.97173 -0.00074 -0.00133 -0.00735 -0.00893 2.96280 D14 0.88137 0.00016 -0.00136 -0.00381 -0.00514 0.87624 D15 3.12022 -0.00002 -0.00237 -0.01447 -0.01677 3.10345 D16 -1.16243 -0.00070 -0.00111 -0.00940 -0.01071 -1.17314 D17 2.99990 0.00034 -0.00147 -0.00192 -0.00333 2.99657 D18 -1.04443 0.00015 -0.00247 -0.01257 -0.01497 -1.05940 D19 0.95610 -0.00053 -0.00121 -0.00751 -0.00891 0.94719 D20 -0.93582 -0.00061 -0.00103 -0.01064 -0.01165 -0.94746 D21 -3.04467 -0.00029 -0.00093 -0.01023 -0.01110 -3.05577 D22 1.19679 -0.00014 -0.00096 -0.00702 -0.00794 1.18885 D23 1.05436 -0.00044 -0.00001 -0.00759 -0.00766 1.04670 D24 -1.05449 -0.00012 0.00009 -0.00718 -0.00712 -1.06161 D25 -3.09621 0.00003 0.00006 -0.00397 -0.00396 -3.10017 D26 -3.10943 -0.00041 -0.00047 -0.00905 -0.00954 -3.11897 D27 1.06491 -0.00009 -0.00037 -0.00864 -0.00899 1.05591 D28 -0.97682 0.00005 -0.00040 -0.00543 -0.00583 -0.98265 D29 1.03925 -0.00064 0.00162 -0.02573 -0.02412 1.01513 D30 -2.15606 0.00027 -0.00248 0.04254 0.04005 -2.11601 D31 -3.12862 -0.00042 0.00097 -0.02368 -0.02269 3.13188 D32 -0.04075 0.00049 -0.00313 0.04459 0.04148 0.00074 D33 -0.98152 -0.00075 0.00137 -0.02722 -0.02582 -1.00735 D34 2.10636 0.00016 -0.00273 0.04104 0.03834 2.14470 D35 -0.97355 -0.00029 -0.00241 -0.00946 -0.01196 -0.98551 D36 1.23287 0.00028 -0.00371 -0.00423 -0.00799 1.22488 D37 -2.99127 0.00121 -0.00334 -0.00257 -0.00564 -2.99691 D38 -3.12067 -0.00044 -0.00231 -0.01419 -0.01660 -3.13727 D39 -0.91425 0.00013 -0.00361 -0.00897 -0.01263 -0.92688 D40 1.14479 0.00106 -0.00323 -0.00730 -0.01027 1.13452 D41 1.04237 -0.00044 -0.00211 -0.01334 -0.01554 1.02683 D42 -3.03440 0.00013 -0.00341 -0.00811 -0.01157 -3.04597 D43 -0.97535 0.00106 -0.00304 -0.00645 -0.00921 -0.98456 D44 3.06071 0.00039 -0.00101 -0.00349 -0.00452 3.05619 D45 -1.18082 0.00017 -0.00130 -0.00679 -0.00810 -1.18892 D46 0.94874 0.00067 -0.00088 -0.00453 -0.00538 0.94337 D47 1.07200 0.00022 -0.00060 -0.00620 -0.00675 1.06526 D48 3.11366 0.00000 -0.00088 -0.00950 -0.01032 3.10333 D49 -1.03996 0.00051 -0.00046 -0.00724 -0.00760 -1.04757 D50 -1.04681 0.00012 -0.00027 -0.00472 -0.00497 -1.05178 D51 0.99484 -0.00010 -0.00055 -0.00802 -0.00854 0.98630 D52 3.12441 0.00040 -0.00013 -0.00576 -0.00582 3.11858 D53 -0.00138 0.00023 0.00301 0.02123 0.02423 0.02285 D54 -2.18950 -0.00025 0.00454 0.01411 0.01862 -2.17088 D55 2.04839 0.00081 0.00381 0.02207 0.02593 2.07432 D56 2.22062 0.00002 0.00228 0.01243 0.01470 2.23532 D57 0.03250 -0.00045 0.00381 0.00530 0.00910 0.04160 D58 -2.01278 0.00060 0.00308 0.01326 0.01640 -1.99639 D59 -2.04005 -0.00036 0.00201 0.01188 0.01370 -2.02636 D60 2.05501 -0.00083 0.00354 0.00475 0.00809 2.06310 D61 0.00973 0.00022 0.00281 0.01271 0.01539 0.02512 D62 -2.28773 0.00071 0.00403 0.02893 0.03317 -2.25456 D63 1.88328 0.00020 0.00409 0.02502 0.02910 1.91238 D64 -0.23295 0.00071 0.00454 0.02909 0.03372 -0.19923 D65 2.27180 -0.00070 -0.00841 -0.04865 -0.05740 2.21439 D66 0.21503 -0.00083 -0.00887 -0.04949 -0.05857 0.15646 D67 -1.90320 0.00002 -0.00890 -0.04395 -0.05298 -1.95619 D68 -0.01141 0.00014 0.00102 0.01719 0.01824 0.00683 D69 2.08213 -0.00011 0.00100 0.01637 0.01737 2.09950 D70 -2.13564 -0.00010 0.00108 0.01500 0.01609 -2.11955 D71 -2.10975 0.00034 0.00116 0.01795 0.01915 -2.09060 D72 -0.01621 0.00009 0.00115 0.01713 0.01829 0.00207 D73 2.04920 0.00010 0.00122 0.01576 0.01700 2.06620 D74 2.10876 0.00029 0.00136 0.01744 0.01883 2.12759 D75 -2.08089 0.00004 0.00135 0.01662 0.01796 -2.06292 D76 -0.01547 0.00005 0.00142 0.01525 0.01668 0.00121 D77 2.35850 0.00144 -0.01148 -0.04952 -0.06108 2.29742 D78 -1.68374 -0.00030 -0.01231 -0.06142 -0.07351 -1.75725 D79 0.37323 -0.00094 -0.01001 -0.06244 -0.07235 0.30087 D80 -2.36031 -0.00070 0.01384 0.05567 0.06969 -2.29062 D81 1.69842 0.00044 0.01399 0.06311 0.07699 1.77541 D82 -0.36666 0.00138 0.01179 0.07084 0.08266 -0.28400 Item Value Threshold Converged? Maximum Force 0.006422 0.000450 NO RMS Force 0.000910 0.000300 NO Maximum Displacement 0.132196 0.001800 NO RMS Displacement 0.022708 0.001200 NO Predicted change in Energy=-3.675239D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.719330 0.270810 0.071661 2 6 0 -1.219902 0.115086 -0.086460 3 6 0 -2.059746 2.585420 0.003175 4 6 0 -3.150544 1.539890 0.131456 5 1 0 -3.333805 -0.611649 0.169875 6 1 0 -4.176433 1.854977 0.249211 7 6 0 -0.850442 0.841451 -1.410651 8 1 0 -1.179067 0.279700 -2.302239 9 6 0 -1.368991 2.311738 -1.366576 10 1 0 -2.028569 2.570628 -2.216607 11 1 0 -2.435812 3.623933 0.045036 12 1 0 -0.892871 -0.940829 -0.118484 13 6 0 -1.029200 2.331608 1.133936 14 1 0 -0.179233 3.027893 1.005622 15 1 0 -1.487676 2.558177 2.112186 16 6 0 -0.536060 0.869106 1.085555 17 1 0 0.560799 0.840046 0.935100 18 1 0 -0.744577 0.352231 2.037496 19 6 0 0.952956 2.310171 -1.797136 20 1 0 1.752672 2.595180 -1.095338 21 1 0 1.173150 2.403915 -2.864113 22 8 0 0.591989 0.946568 -1.510184 23 8 0 -0.193099 3.140071 -1.478626 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515762 0.000000 3 C 2.407729 2.610732 0.000000 4 C 1.341672 2.409342 1.516387 0.000000 5 H 1.079796 2.249986 3.445615 2.159671 0.000000 6 H 2.159690 3.446879 2.252653 1.079628 2.607788 7 C 2.452677 1.554860 2.550049 2.855938 3.282782 8 H 2.829822 2.222261 3.377406 3.376044 3.398346 9 C 2.838543 2.546802 1.558288 2.452300 3.842833 10 H 3.316999 3.349799 2.220050 2.799044 4.186385 11 H 3.365193 3.715876 1.105300 2.204891 4.331527 12 H 2.200040 1.105863 3.716292 3.363558 2.479853 13 C 2.869120 2.537460 1.550827 2.476263 3.860489 14 H 3.863403 3.280256 2.176467 3.436132 4.888360 15 H 3.303447 3.297642 2.185390 2.779447 4.150730 16 C 2.480445 1.552355 2.537498 2.862827 3.295221 17 H 3.439303 2.177166 3.283606 3.861307 4.226220 18 H 2.787613 2.189375 3.294732 3.291231 3.334843 19 C 4.597508 3.530740 3.520405 4.599077 5.548196 20 H 5.173334 4.000613 3.967538 5.163350 6.144654 21 H 5.321683 4.322129 4.325032 5.330507 6.213804 22 O 3.731450 2.449756 3.465225 4.129596 4.545602 23 O 4.125274 3.484678 2.446986 3.728193 5.163041 6 7 8 9 10 6 H 0.000000 7 C 3.852869 0.000000 8 H 4.239765 1.103851 0.000000 9 C 3.271258 1.559673 2.245153 0.000000 10 H 3.347496 2.242232 2.444860 1.106626 0.000000 11 H 2.490111 3.517759 4.274693 2.202864 2.527909 12 H 4.328223 2.201821 2.518013 3.516193 4.245264 13 C 3.303784 2.954225 4.005007 2.523571 3.504569 14 H 4.233851 3.327074 4.415221 2.748767 3.743246 15 H 3.345830 3.970340 4.977333 3.489498 4.362472 16 C 3.863125 2.516077 3.498286 2.964440 4.003378 17 H 4.893046 2.737544 3.717726 3.344798 4.430914 18 H 4.151367 3.484288 4.362035 3.977092 4.966620 19 C 5.541243 2.357701 2.987216 2.361530 3.022132 20 H 6.124541 3.154551 3.925959 3.146219 3.944063 21 H 6.213869 2.940880 3.218838 2.951881 3.270790 22 O 5.163190 1.449677 2.051512 2.393691 3.162899 23 O 4.528116 2.391730 3.135632 1.442710 2.058599 11 12 13 14 15 11 H 0.000000 12 H 4.821251 0.000000 13 C 2.198718 3.506563 0.000000 14 H 2.523913 4.186126 1.106220 0.000000 15 H 2.511554 4.191984 1.103860 1.776834 0.000000 16 C 3.504398 2.202927 1.544163 2.189538 2.193743 17 H 4.185919 2.528777 2.189153 2.310691 2.921260 18 H 4.187386 2.518382 2.194394 2.922934 2.328943 19 C 4.074717 4.098042 3.538444 3.106836 4.615300 20 H 4.461186 4.522887 3.574625 2.886785 4.559543 21 H 4.793350 4.795231 4.565082 4.146460 5.645117 22 O 4.330654 2.775591 3.396757 3.354992 4.477036 23 O 2.754166 4.358143 2.859748 2.486817 3.861147 16 17 18 19 20 16 C 0.000000 17 H 1.107511 0.000000 18 H 1.103101 1.776865 0.000000 19 C 3.550175 3.127326 4.628126 0.000000 20 H 3.601933 2.936619 4.591484 1.101498 0.000000 21 H 4.569126 4.153875 5.649147 1.093487 1.871094 22 O 2.831317 2.447801 3.837405 1.439462 2.058447 23 O 3.442372 3.418267 4.520983 1.450388 2.056658 21 22 23 21 H 0.000000 22 O 2.072374 0.000000 23 O 2.080417 2.329981 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 2.014586 0.644944 -0.733184 2 6 0 0.820983 1.303289 -0.070287 3 6 0 0.806694 -1.306598 -0.005419 4 6 0 2.014990 -0.695984 -0.688501 5 1 0 2.794382 1.264471 -1.150392 6 1 0 2.777348 -1.342697 -1.096138 7 6 0 -0.433543 0.768439 -0.817072 8 1 0 -0.535153 1.200460 -1.827775 9 6 0 -0.433094 -0.791095 -0.796268 10 1 0 -0.492908 -1.243922 -1.804231 11 1 0 0.820694 -2.411661 0.012678 12 1 0 0.855160 2.407896 -0.110360 13 6 0 0.743134 -0.737402 1.435775 14 1 0 -0.180782 -1.101362 1.923253 15 1 0 1.592986 -1.122988 2.025335 16 6 0 0.757408 0.806256 1.398972 17 1 0 -0.160129 1.208646 1.870978 18 1 0 1.614080 1.205154 1.968028 19 6 0 -2.457244 0.006275 0.122340 20 1 0 -2.746098 -0.002254 1.185255 21 1 0 -3.267833 0.011242 -0.611577 22 8 0 -1.624565 1.161120 -0.089863 23 8 0 -1.634839 -1.168836 -0.093037 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0188592 1.1681308 1.0584234 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 388.2948478606 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\ps4615\Desktop\TS comp lab\Exercise 2 - exo - real\start from product\product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.003679 0.001622 0.001135 Ang= 0.48 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = -0.111997716741 A.U. after 12 cycles NFock= 11 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 -0.000563712 -0.000801781 0.003106331 2 6 0.001397146 0.001524213 -0.001214518 3 6 0.001683997 -0.001204802 -0.001549125 4 6 -0.001123635 0.000385977 -0.002478991 5 1 0.000527942 0.000298751 -0.000930002 6 1 0.000843632 0.000283951 0.000752418 7 6 0.000485492 0.001385956 0.001259377 8 1 0.000008487 -0.000290520 -0.000372721 9 6 -0.001299997 -0.002060521 0.001991153 10 1 0.001476074 0.000880422 0.000151867 11 1 -0.000636194 0.000428083 -0.000087654 12 1 0.000168728 -0.000438772 0.000109017 13 6 -0.000288647 -0.000267574 0.000739124 14 1 0.000039873 0.000082292 -0.000019413 15 1 0.000381299 -0.000164248 -0.000521956 16 6 0.000011571 -0.000160002 0.000095740 17 1 -0.000338794 -0.000119256 0.000094298 18 1 -0.000095662 0.000220996 -0.000533593 19 6 -0.007209359 0.001139129 0.008707870 20 1 0.000127298 -0.000495454 -0.002081390 21 1 0.000673360 0.000729803 -0.001811053 22 8 -0.000857691 0.001234176 -0.001613202 23 8 0.004588792 -0.002590819 -0.003793576 ------------------------------------------------------------------- Cartesian Forces: Max 0.008707870 RMS 0.001855345 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006218826 RMS 0.000728763 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 14 15 DE= -3.41D-04 DEPred=-3.68D-04 R= 9.29D-01 TightC=F SS= 1.41D+00 RLast= 2.67D-01 DXNew= 4.0363D+00 8.0008D-01 Trust test= 9.29D-01 RLast= 2.67D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00288 0.00500 0.00614 0.00773 0.01151 Eigenvalues --- 0.01623 0.02119 0.02955 0.03265 0.03663 Eigenvalues --- 0.04134 0.04393 0.04566 0.04989 0.05157 Eigenvalues --- 0.05197 0.05278 0.05851 0.06848 0.07391 Eigenvalues --- 0.07597 0.07799 0.07940 0.07973 0.08028 Eigenvalues --- 0.08620 0.08838 0.09046 0.09733 0.10143 Eigenvalues --- 0.11274 0.12069 0.13297 0.15838 0.16010 Eigenvalues --- 0.16144 0.18996 0.19802 0.24798 0.25678 Eigenvalues --- 0.27037 0.27213 0.27682 0.28403 0.29761 Eigenvalues --- 0.30152 0.31253 0.31467 0.31537 0.31569 Eigenvalues --- 0.31580 0.31582 0.31586 0.31599 0.31670 Eigenvalues --- 0.31929 0.33091 0.36119 0.36705 0.42146 Eigenvalues --- 0.48448 0.60012 0.64317 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 RFO step: Lambda=-1.43656940D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.99432 0.00568 Iteration 1 RMS(Cart)= 0.01861153 RMS(Int)= 0.00039613 Iteration 2 RMS(Cart)= 0.00046471 RMS(Int)= 0.00015206 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00015206 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86438 0.00031 0.00000 0.00064 0.00072 2.86510 R2 2.53539 0.00029 -0.00001 0.00137 0.00150 2.53689 R3 2.04052 -0.00063 0.00000 -0.00097 -0.00098 2.03954 R4 2.93826 -0.00119 0.00002 -0.00175 -0.00177 2.93649 R5 2.08978 0.00047 -0.00001 0.00160 0.00159 2.09137 R6 2.93353 -0.00069 -0.00003 0.00053 0.00050 2.93402 R7 2.86556 -0.00024 -0.00001 0.00048 0.00051 2.86606 R8 2.94474 -0.00181 0.00000 -0.00410 -0.00413 2.94061 R9 2.08871 0.00062 0.00000 0.00143 0.00143 2.09014 R10 2.93064 0.00015 0.00000 0.00130 0.00127 2.93191 R11 2.04020 -0.00064 0.00000 -0.00147 -0.00147 2.03873 R12 2.08598 0.00045 -0.00001 0.00223 0.00221 2.08819 R13 2.94736 -0.00150 -0.00004 0.00031 0.00021 2.94756 R14 2.73949 -0.00220 0.00002 -0.00434 -0.00432 2.73517 R15 2.09122 -0.00079 0.00001 -0.00134 -0.00133 2.08989 R16 2.72633 -0.00028 -0.00007 0.00537 0.00532 2.73165 R17 2.09045 0.00008 -0.00001 0.00063 0.00062 2.09107 R18 2.08599 -0.00065 0.00000 -0.00135 -0.00135 2.08465 R19 2.91805 -0.00051 -0.00001 -0.00032 -0.00037 2.91767 R20 2.09289 -0.00035 -0.00001 -0.00055 -0.00056 2.09234 R21 2.08456 -0.00055 0.00000 -0.00092 -0.00092 2.08364 R22 2.08153 -0.00136 -0.00001 -0.00077 -0.00078 2.08075 R23 2.06639 0.00197 0.00005 0.00055 0.00060 2.06699 R24 2.72019 -0.00193 0.00002 -0.00626 -0.00627 2.71392 R25 2.74084 -0.00622 0.00003 -0.00949 -0.00949 2.73135 A1 2.00398 -0.00034 -0.00001 -0.00021 -0.00037 2.00361 A2 2.08112 -0.00018 0.00000 -0.00039 -0.00077 2.08035 A3 2.19700 0.00055 0.00001 0.00260 0.00222 2.19922 A4 1.85033 -0.00011 -0.00002 0.00527 0.00523 1.85555 A5 1.97540 -0.00007 0.00001 -0.00109 -0.00107 1.97433 A6 1.88295 0.00010 0.00001 -0.00611 -0.00610 1.87685 A7 1.92957 0.00030 0.00002 -0.00112 -0.00109 1.92848 A8 1.88746 -0.00005 -0.00001 0.00243 0.00246 1.88993 A9 1.93412 -0.00017 -0.00001 0.00084 0.00079 1.93490 A10 1.84641 0.00012 -0.00002 -0.00045 -0.00053 1.84588 A11 1.98218 -0.00027 -0.00002 -0.00129 -0.00127 1.98090 A12 1.87915 0.00010 0.00003 0.00054 0.00057 1.87972 A13 1.92744 0.00005 0.00001 0.00039 0.00041 1.92785 A14 1.89400 -0.00006 -0.00001 0.00104 0.00107 1.89508 A15 1.93077 0.00007 0.00001 -0.00014 -0.00017 1.93061 A16 2.00118 -0.00017 0.00001 -0.00100 -0.00100 2.00017 A17 2.19731 0.00059 0.00000 0.00247 0.00228 2.19959 A18 2.08465 -0.00042 -0.00001 -0.00119 -0.00138 2.08327 A19 1.95995 0.00014 0.00001 0.00097 0.00095 1.96089 A20 1.91486 0.00041 0.00003 0.00008 0.00011 1.91497 A21 1.90580 -0.00011 -0.00006 0.00223 0.00237 1.90818 A22 1.98622 -0.00017 0.00003 -0.00243 -0.00235 1.98387 A23 1.85216 0.00006 0.00000 -0.00219 -0.00214 1.85002 A24 1.83837 -0.00038 -0.00002 0.00153 0.00123 1.83961 A25 1.91536 0.00013 -0.00002 -0.00011 -0.00011 1.91524 A26 1.94970 0.00023 -0.00001 0.00427 0.00423 1.95393 A27 1.90575 0.00011 -0.00002 0.00400 0.00415 1.90990 A28 1.97904 0.00009 0.00000 0.00321 0.00321 1.98225 A29 1.84218 -0.00010 0.00005 -0.00262 -0.00282 1.83936 A30 1.86692 -0.00049 0.00001 -0.00928 -0.00922 1.85771 A31 1.89969 -0.00003 0.00001 -0.00157 -0.00157 1.89812 A32 1.91407 0.00013 0.00000 0.00089 0.00089 1.91497 A33 1.92237 -0.00007 0.00000 0.00079 0.00079 1.92316 A34 1.86788 -0.00003 0.00001 -0.00164 -0.00163 1.86625 A35 1.92530 -0.00007 -0.00001 0.00038 0.00036 1.92566 A36 1.93350 0.00008 -0.00002 0.00105 0.00105 1.93455 A37 1.92092 -0.00004 0.00000 -0.00156 -0.00154 1.91938 A38 1.89755 0.00003 0.00000 0.00173 0.00173 1.89928 A39 1.91842 -0.00011 0.00000 -0.00180 -0.00181 1.91661 A40 1.92345 -0.00008 0.00000 0.00228 0.00226 1.92572 A41 1.93519 0.00019 -0.00002 0.00020 0.00019 1.93537 A42 1.86727 0.00002 0.00001 -0.00078 -0.00076 1.86651 A43 2.04126 -0.00100 0.00006 -0.01313 -0.01307 2.02820 A44 1.87566 0.00004 -0.00005 0.00908 0.00911 1.88477 A45 1.86055 0.00086 -0.00003 0.01159 0.01168 1.87223 A46 1.90310 -0.00042 0.00004 -0.00750 -0.00726 1.89584 A47 1.90111 -0.00111 -0.00002 -0.00447 -0.00432 1.89679 A48 1.87561 0.00194 0.00000 0.00643 0.00558 1.88118 A49 1.90910 -0.00063 -0.00009 0.01088 0.00982 1.91892 A50 1.90982 -0.00054 -0.00011 0.00935 0.00829 1.91811 D1 -1.03768 0.00063 0.00012 0.01400 0.01410 -1.02358 D2 3.12749 0.00037 0.00010 0.01248 0.01256 3.14005 D3 0.98100 0.00057 0.00011 0.01653 0.01662 0.99762 D4 2.15088 -0.00003 -0.00007 -0.02964 -0.02968 2.12120 D5 0.03287 -0.00029 -0.00009 -0.03116 -0.03122 0.00164 D6 -2.11362 -0.00009 -0.00009 -0.02712 -0.02716 -2.14078 D7 0.01935 -0.00041 -0.00019 -0.01712 -0.01732 0.00203 D8 -3.13348 0.00006 0.00020 0.01286 0.01310 -3.12039 D9 3.11035 0.00028 0.00002 0.02978 0.02983 3.14018 D10 -0.04248 0.00074 0.00041 0.05976 0.06024 0.01776 D11 -1.27100 -0.00005 0.00002 -0.00017 -0.00014 -1.27114 D12 0.95621 0.00016 0.00009 -0.00259 -0.00245 0.95376 D13 2.96280 -0.00013 0.00005 0.00053 0.00042 2.96322 D14 0.87624 -0.00003 0.00003 0.00118 0.00124 0.87747 D15 3.10345 0.00018 0.00010 -0.00124 -0.00107 3.10238 D16 -1.17314 -0.00011 0.00006 0.00188 0.00179 -1.17135 D17 2.99657 -0.00009 0.00002 0.00309 0.00311 2.99968 D18 -1.05940 0.00012 0.00009 0.00067 0.00080 -1.05860 D19 0.94719 -0.00018 0.00005 0.00379 0.00367 0.95085 D20 -0.94746 -0.00026 0.00007 -0.00655 -0.00650 -0.95396 D21 -3.05577 -0.00015 0.00006 -0.00948 -0.00942 -3.06519 D22 1.18885 -0.00013 0.00005 -0.00853 -0.00848 1.18037 D23 1.04670 -0.00036 0.00004 -0.00227 -0.00226 1.04444 D24 -1.06161 -0.00025 0.00004 -0.00520 -0.00518 -1.06679 D25 -3.10017 -0.00022 0.00002 -0.00425 -0.00424 -3.10441 D26 -3.11897 -0.00013 0.00005 -0.00157 -0.00153 -3.12050 D27 1.05591 -0.00002 0.00005 -0.00450 -0.00445 1.05146 D28 -0.98265 0.00001 0.00003 -0.00355 -0.00351 -0.98617 D29 1.01513 0.00025 0.00014 0.01151 0.01167 1.02680 D30 -2.11601 -0.00019 -0.00023 -0.01641 -0.01658 -2.13259 D31 3.13188 0.00023 0.00013 0.01092 0.01106 -3.14025 D32 0.00074 -0.00021 -0.00024 -0.01700 -0.01719 -0.01645 D33 -1.00735 0.00021 0.00015 0.01028 0.01042 -0.99693 D34 2.14470 -0.00023 -0.00022 -0.01764 -0.01783 2.12687 D35 -0.98551 -0.00014 0.00007 -0.00138 -0.00133 -0.98685 D36 1.22488 0.00025 0.00005 0.00591 0.00596 1.23083 D37 -2.99691 -0.00015 0.00003 -0.00042 -0.00022 -2.99713 D38 -3.13727 0.00009 0.00009 0.00025 0.00031 -3.13697 D39 -0.92688 0.00048 0.00007 0.00754 0.00760 -0.91929 D40 1.13452 0.00008 0.00006 0.00120 0.00142 1.13594 D41 1.02683 0.00001 0.00009 -0.00049 -0.00043 1.02640 D42 -3.04597 0.00040 0.00007 0.00680 0.00686 -3.03911 D43 -0.98456 0.00000 0.00005 0.00047 0.00068 -0.98388 D44 3.05619 0.00018 0.00003 -0.00042 -0.00041 3.05578 D45 -1.18892 0.00019 0.00005 -0.00279 -0.00277 -1.19169 D46 0.94337 0.00033 0.00003 -0.00038 -0.00035 0.94302 D47 1.06526 0.00001 0.00004 -0.00069 -0.00063 1.06463 D48 3.10333 0.00003 0.00006 -0.00307 -0.00298 3.10035 D49 -1.04757 0.00016 0.00004 -0.00065 -0.00056 -1.04813 D50 -1.05178 -0.00005 0.00003 -0.00176 -0.00172 -1.05350 D51 0.98630 -0.00003 0.00005 -0.00413 -0.00407 0.98222 D52 3.11858 0.00010 0.00003 -0.00172 -0.00165 3.11693 D53 0.02285 -0.00021 -0.00014 -0.00066 -0.00079 0.02206 D54 -2.17088 -0.00069 -0.00011 -0.00864 -0.00875 -2.17963 D55 2.07432 -0.00008 -0.00015 0.00254 0.00248 2.07680 D56 2.23532 0.00018 -0.00008 -0.00118 -0.00126 2.23406 D57 0.04160 -0.00030 -0.00005 -0.00917 -0.00922 0.03238 D58 -1.99639 0.00032 -0.00009 0.00202 0.00201 -1.99438 D59 -2.02636 -0.00008 -0.00008 -0.00415 -0.00430 -2.03066 D60 2.06310 -0.00055 -0.00005 -0.01213 -0.01226 2.05084 D61 0.02512 0.00006 -0.00009 -0.00095 -0.00103 0.02408 D62 -2.25456 0.00053 -0.00019 0.04435 0.04425 -2.21031 D63 1.91238 0.00039 -0.00017 0.04324 0.04307 1.95545 D64 -0.19923 0.00074 -0.00019 0.04636 0.04622 -0.15302 D65 2.21439 -0.00039 0.00033 -0.04406 -0.04383 2.17056 D66 0.15646 -0.00055 0.00033 -0.04450 -0.04424 0.11222 D67 -1.95619 -0.00035 0.00030 -0.04214 -0.04187 -1.99805 D68 0.00683 -0.00010 -0.00010 0.00154 0.00144 0.00827 D69 2.09950 -0.00014 -0.00010 0.00414 0.00403 2.10353 D70 -2.11955 -0.00006 -0.00009 0.00474 0.00464 -2.11492 D71 -2.09060 0.00003 -0.00011 0.00275 0.00265 -2.08795 D72 0.00207 -0.00001 -0.00010 0.00535 0.00524 0.00732 D73 2.06620 0.00008 -0.00010 0.00595 0.00585 2.07206 D74 2.12759 0.00006 -0.00011 0.00389 0.00379 2.13138 D75 -2.06292 0.00002 -0.00010 0.00648 0.00638 -2.05654 D76 0.00121 0.00011 -0.00009 0.00709 0.00699 0.00820 D77 2.29742 0.00136 0.00035 -0.05391 -0.05366 2.24376 D78 -1.75725 -0.00014 0.00042 -0.06912 -0.06862 -1.82588 D79 0.30087 -0.00060 0.00041 -0.07488 -0.07458 0.22629 D80 -2.29062 -0.00066 -0.00040 0.05553 0.05515 -2.23547 D81 1.77541 0.00070 -0.00044 0.06694 0.06637 1.84179 D82 -0.28400 0.00072 -0.00047 0.07467 0.07423 -0.20977 Item Value Threshold Converged? Maximum Force 0.006219 0.000450 NO RMS Force 0.000729 0.000300 NO Maximum Displacement 0.111381 0.001800 NO RMS Displacement 0.018574 0.001200 NO Predicted change in Energy=-2.295485D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.716674 0.269496 0.088705 2 6 0 -1.218968 0.115983 -0.090209 3 6 0 -2.061156 2.584578 -0.002850 4 6 0 -3.150998 1.538910 0.135228 5 1 0 -3.330605 -0.614500 0.169216 6 1 0 -4.172927 1.855202 0.275014 7 6 0 -0.861754 0.838214 -1.418915 8 1 0 -1.199268 0.274605 -2.307454 9 6 0 -1.381603 2.308170 -1.375171 10 1 0 -2.041490 2.569372 -2.223337 11 1 0 -2.438762 3.623325 0.039295 12 1 0 -0.891293 -0.940584 -0.123289 13 6 0 -1.022525 2.334816 1.122321 14 1 0 -0.174207 3.031820 0.984534 15 1 0 -1.472623 2.566452 2.102470 16 6 0 -0.528465 0.872751 1.076465 17 1 0 0.567660 0.841626 0.923264 18 1 0 -0.734443 0.358090 2.029593 19 6 0 0.951681 2.308963 -1.771054 20 1 0 1.725458 2.580877 -1.036398 21 1 0 1.225387 2.419615 -2.824263 22 8 0 0.577139 0.942655 -1.535631 23 8 0 -0.203356 3.135684 -1.503641 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516146 0.000000 3 C 2.407839 2.609766 0.000000 4 C 1.342465 2.410038 1.516655 0.000000 5 H 1.079279 2.249426 3.446042 2.161154 0.000000 6 H 2.160982 3.447338 2.251394 1.078851 2.611537 7 C 2.457048 1.553924 2.548253 2.854290 3.275326 8 H 2.836216 2.222999 3.374912 3.372597 3.386295 9 C 2.842804 2.546225 1.556104 2.450270 3.837413 10 H 3.330291 3.353490 2.220626 2.802800 4.186068 11 H 3.365686 3.715658 1.106055 2.204829 4.332600 12 H 2.200284 1.106706 3.716161 3.364668 2.478333 13 C 2.864271 2.536147 1.551497 2.477543 3.864467 14 H 3.859674 3.278522 2.176127 3.436770 4.891139 15 H 3.298320 3.298027 2.186108 2.782594 4.160291 16 C 2.475448 1.552617 2.538585 2.864852 3.299546 17 H 3.436666 2.178469 3.287285 3.864664 4.229109 18 H 2.775632 2.187908 3.293667 3.289786 3.338711 19 C 4.590746 3.513705 3.504240 4.588994 5.536177 20 H 5.132335 3.954822 3.925135 5.122326 6.101451 21 H 5.352404 4.330894 4.334622 5.356022 6.238896 22 O 3.733739 2.449210 3.464958 4.128716 4.538909 23 O 4.131266 3.485377 2.451023 3.731511 5.161590 6 7 8 9 10 6 H 0.000000 7 C 3.855843 0.000000 8 H 4.243827 1.105022 0.000000 9 C 3.274107 1.559784 2.244501 0.000000 10 H 3.360777 2.244054 2.445888 1.105922 0.000000 11 H 2.487801 3.517125 4.272880 2.201801 2.527478 12 H 4.329455 2.200828 2.518354 3.515966 4.248875 13 C 3.297422 2.953565 4.004880 2.523314 3.505243 14 H 4.228193 3.325837 4.414768 2.747668 3.740460 15 H 3.337231 3.969901 4.977420 3.488406 4.363052 16 C 3.858709 2.517776 3.501238 2.966276 4.007051 17 H 4.890882 2.743910 3.725734 3.351594 4.437777 18 H 4.140418 3.484098 4.362684 3.976688 4.968456 19 C 5.536597 2.361281 3.008807 2.366630 3.038329 20 H 6.085832 3.142747 3.935543 3.137350 3.949538 21 H 6.250270 2.971866 3.278279 2.984742 3.325060 22 O 5.164717 1.447392 2.048811 2.393126 3.158538 23 O 4.534395 2.391450 3.134283 1.445527 2.053633 11 12 13 14 15 11 H 0.000000 12 H 4.821862 0.000000 13 C 2.199756 3.506710 0.000000 14 H 2.524196 4.185866 1.106546 0.000000 15 H 2.511393 4.194192 1.103147 1.775453 0.000000 16 C 3.505797 2.204367 1.543967 2.189870 2.193796 17 H 4.190206 2.529840 2.190418 2.313238 2.920326 18 H 4.186615 2.519138 2.193987 2.924867 2.329610 19 C 4.062021 4.083042 3.502825 3.063236 4.576870 20 H 4.425442 4.481276 3.503145 2.810025 4.481118 21 H 4.803630 4.802763 4.542667 4.103729 5.619031 22 O 4.331517 2.774453 3.400257 3.358625 4.480403 23 O 2.759616 4.358278 2.864979 2.490512 3.865113 16 17 18 19 20 16 C 0.000000 17 H 1.107217 0.000000 18 H 1.102613 1.775738 0.000000 19 C 3.515950 3.091909 4.592803 0.000000 20 H 3.530164 2.864570 4.515772 1.101085 0.000000 21 H 4.548018 4.119055 5.625899 1.093804 1.863475 22 O 2.837304 2.460988 3.843538 1.436142 2.061951 23 O 3.447247 3.427395 4.525575 1.445368 2.060692 21 22 23 21 H 0.000000 22 O 2.064512 0.000000 23 O 2.073187 2.327998 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 2.022828 0.644811 -0.714912 2 6 0 0.818516 1.302366 -0.069969 3 6 0 0.804172 -1.306537 -0.004413 4 6 0 2.017331 -0.697204 -0.680579 5 1 0 2.792476 1.265272 -1.147939 6 1 0 2.788557 -1.345013 -1.067196 7 6 0 -0.428664 0.766630 -0.826416 8 1 0 -0.521520 1.195757 -1.840467 9 6 0 -0.427944 -0.792995 -0.804179 10 1 0 -0.487806 -1.249704 -1.809612 11 1 0 0.819002 -2.412324 0.014863 12 1 0 0.852208 2.407743 -0.112442 13 6 0 0.731005 -0.735990 1.436513 14 1 0 -0.197224 -1.099882 1.916532 15 1 0 1.574234 -1.122925 2.033321 16 6 0 0.746520 0.807465 1.399898 17 1 0 -0.171044 1.212714 1.868706 18 1 0 1.601751 1.205679 1.970652 19 6 0 -2.440636 0.007747 0.149142 20 1 0 -2.686401 0.003962 1.222442 21 1 0 -3.289420 0.013999 -0.540739 22 8 0 -1.626171 1.160661 -0.115318 23 8 0 -1.640526 -1.167290 -0.112010 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0178573 1.1701734 1.0606611 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 388.4024794335 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\ps4615\Desktop\TS comp lab\Exercise 2 - exo - real\start from product\product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000566 0.001377 0.000225 Ang= 0.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = -0.112308849096 A.U. after 12 cycles NFock= 11 Conv=0.74D-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 -0.001122043 0.000247228 -0.001340284 2 6 0.001109153 0.000842974 0.000236691 3 6 0.001169937 -0.000853133 -0.000961621 4 6 0.000047374 -0.000600363 0.000359443 5 1 0.000479480 0.000270537 0.000592824 6 1 0.000390502 0.000181779 -0.000121097 7 6 -0.000670235 0.002194420 0.000718976 8 1 0.000327881 -0.000268975 0.000030088 9 6 0.001422514 -0.001868072 0.001260680 10 1 0.001063726 0.000795831 0.000066523 11 1 -0.000476099 0.000167663 -0.000029779 12 1 0.000133895 -0.000065967 0.000195255 13 6 0.000038475 0.000169147 0.000196303 14 1 -0.000028597 -0.000017468 0.000047089 15 1 0.000142174 -0.000206914 -0.000284885 16 6 0.000127066 -0.000193202 -0.000352582 17 1 -0.000364811 -0.000031705 0.000035727 18 1 -0.000090556 0.000132665 -0.000186520 19 6 -0.005729433 0.001404285 0.006172628 20 1 -0.000225811 -0.000544787 -0.001118911 21 1 0.000815439 0.000868463 -0.002368769 22 8 -0.000183986 -0.001510436 -0.000838835 23 8 0.001623956 -0.001113969 -0.002308943 ------------------------------------------------------------------- Cartesian Forces: Max 0.006172628 RMS 0.001313141 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004058793 RMS 0.000571227 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 14 15 16 DE= -3.11D-04 DEPred=-2.30D-04 R= 1.36D+00 TightC=F SS= 1.41D+00 RLast= 2.22D-01 DXNew= 4.0363D+00 6.6659D-01 Trust test= 1.36D+00 RLast= 2.22D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00125 0.00501 0.00679 0.00737 0.01337 Eigenvalues --- 0.01971 0.02120 0.02888 0.03270 0.03669 Eigenvalues --- 0.04119 0.04392 0.04561 0.04989 0.05157 Eigenvalues --- 0.05178 0.05256 0.05840 0.06688 0.07293 Eigenvalues --- 0.07463 0.07785 0.07883 0.07964 0.08001 Eigenvalues --- 0.08423 0.08818 0.09215 0.09808 0.10157 Eigenvalues --- 0.11283 0.12076 0.13287 0.15942 0.16010 Eigenvalues --- 0.16060 0.19132 0.23412 0.24955 0.25917 Eigenvalues --- 0.27074 0.27266 0.27694 0.28581 0.29604 Eigenvalues --- 0.30036 0.31080 0.31469 0.31541 0.31570 Eigenvalues --- 0.31580 0.31582 0.31586 0.31603 0.31735 Eigenvalues --- 0.32051 0.32869 0.35905 0.37388 0.43201 Eigenvalues --- 0.48950 0.57337 0.62023 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 RFO step: Lambda=-1.20156840D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.59397 -0.06331 -0.53066 Iteration 1 RMS(Cart)= 0.05480952 RMS(Int)= 0.00410423 Iteration 2 RMS(Cart)= 0.00464513 RMS(Int)= 0.00156113 Iteration 3 RMS(Cart)= 0.00002515 RMS(Int)= 0.00156098 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00156098 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86510 0.00014 0.00062 -0.00058 0.00043 2.86553 R2 2.53689 -0.00081 0.00199 -0.00172 0.00115 2.53805 R3 2.03954 -0.00045 -0.00015 -0.00121 -0.00136 2.03818 R4 2.93649 -0.00081 -0.00249 -0.00517 -0.00772 2.92877 R5 2.09137 0.00010 0.00196 0.00159 0.00355 2.09492 R6 2.93402 -0.00067 0.00287 -0.00104 0.00171 2.93573 R7 2.86606 -0.00022 0.00109 -0.00058 0.00085 2.86691 R8 2.94061 -0.00115 -0.00279 -0.00668 -0.00977 2.93084 R9 2.09014 0.00032 0.00110 0.00209 0.00318 2.09333 R10 2.93191 -0.00010 0.00088 -0.00157 -0.00079 2.93111 R11 2.03873 -0.00033 -0.00107 -0.00132 -0.00238 2.03635 R12 2.08819 0.00001 0.00256 0.00228 0.00484 2.09302 R13 2.94756 -0.00128 0.00362 -0.00787 -0.00437 2.94320 R14 2.73517 -0.00164 -0.00447 -0.00955 -0.01378 2.72139 R15 2.08989 -0.00050 -0.00126 -0.00275 -0.00401 2.08588 R16 2.73165 -0.00161 0.00966 -0.00426 0.00537 2.73703 R17 2.09107 -0.00004 0.00121 0.00072 0.00194 2.09300 R18 2.08465 -0.00035 -0.00082 -0.00131 -0.00213 2.08252 R19 2.91767 -0.00042 0.00039 -0.00322 -0.00317 2.91451 R20 2.09234 -0.00037 0.00018 -0.00125 -0.00108 2.09126 R21 2.08364 -0.00021 -0.00052 -0.00044 -0.00097 2.08267 R22 2.08075 -0.00104 0.00037 -0.00585 -0.00548 2.07527 R23 2.06699 0.00257 -0.00440 0.00500 0.00059 2.06758 R24 2.71392 -0.00004 -0.00557 0.00059 -0.00525 2.70867 R25 2.73135 -0.00406 -0.00846 -0.02082 -0.02970 2.70165 A1 2.00361 -0.00024 0.00026 -0.00275 -0.00263 2.00098 A2 2.08035 -0.00006 -0.00091 -0.00054 -0.00153 2.07882 A3 2.19922 0.00030 0.00075 0.00320 0.00386 2.20308 A4 1.85555 -0.00027 0.00515 0.00158 0.00626 1.86182 A5 1.97433 -0.00005 -0.00162 -0.00230 -0.00353 1.97081 A6 1.87685 0.00033 -0.00476 -0.00223 -0.00710 1.86975 A7 1.92848 0.00028 -0.00245 0.00025 -0.00214 1.92634 A8 1.88993 -0.00008 0.00206 0.00365 0.00613 1.89606 A9 1.93490 -0.00021 0.00183 -0.00066 0.00086 1.93576 A10 1.84588 0.00007 0.00144 0.00479 0.00570 1.85158 A11 1.98090 -0.00024 0.00090 -0.00515 -0.00386 1.97705 A12 1.87972 0.00016 -0.00256 -0.00096 -0.00356 1.87615 A13 1.92785 0.00002 -0.00090 -0.00006 -0.00080 1.92705 A14 1.89508 -0.00003 0.00185 0.00071 0.00287 1.89794 A15 1.93061 0.00003 -0.00062 0.00098 0.00006 1.93066 A16 2.00017 0.00006 -0.00141 -0.00105 -0.00273 1.99745 A17 2.19959 0.00027 0.00175 0.00319 0.00478 2.20437 A18 2.08327 -0.00033 0.00031 -0.00205 -0.00190 2.08137 A19 1.96089 0.00008 0.00001 0.00039 -0.00008 1.96081 A20 1.91497 0.00031 -0.00252 0.00065 -0.00203 1.91294 A21 1.90818 -0.00035 0.00659 0.00223 0.01100 1.91918 A22 1.98387 -0.00002 -0.00416 -0.00130 -0.00470 1.97917 A23 1.85002 -0.00013 -0.00129 -0.00822 -0.00905 1.84096 A24 1.83961 0.00007 0.00219 0.00653 0.00580 1.84541 A25 1.91524 -0.00007 0.00165 -0.00070 0.00120 1.91645 A26 1.95393 0.00025 0.00380 0.00382 0.00711 1.96104 A27 1.90990 -0.00033 0.00465 0.00267 0.00900 1.91890 A28 1.98225 0.00003 0.00179 0.00552 0.00767 1.98991 A29 1.83936 0.00070 -0.00630 0.00684 -0.00238 1.83698 A30 1.85771 -0.00058 -0.00622 -0.01854 -0.02384 1.83387 A31 1.89812 0.00004 -0.00163 0.00044 -0.00120 1.89692 A32 1.91497 0.00014 0.00012 0.00133 0.00140 1.91637 A33 1.92316 -0.00019 0.00022 -0.00221 -0.00190 1.92126 A34 1.86625 -0.00002 -0.00202 -0.00100 -0.00301 1.86324 A35 1.92566 0.00009 0.00107 0.00179 0.00265 1.92831 A36 1.93455 -0.00005 0.00213 -0.00027 0.00200 1.93656 A37 1.91938 -0.00004 -0.00095 -0.00072 -0.00162 1.91776 A38 1.89928 0.00004 0.00070 0.00236 0.00304 1.90232 A39 1.91661 -0.00005 -0.00096 -0.00230 -0.00326 1.91335 A40 1.92572 0.00000 0.00129 0.00224 0.00336 1.92908 A41 1.93537 0.00002 0.00164 -0.00095 0.00082 1.93620 A42 1.86651 0.00003 -0.00174 -0.00058 -0.00231 1.86420 A43 2.02820 -0.00045 -0.01362 -0.01505 -0.02878 1.99942 A44 1.88477 -0.00050 0.00997 -0.00353 0.00779 1.89256 A45 1.87223 0.00028 0.01010 0.01709 0.02895 1.90118 A46 1.89584 -0.00009 -0.00789 -0.00524 -0.01115 1.88469 A47 1.89679 -0.00099 -0.00055 -0.01460 -0.01329 1.88350 A48 1.88118 0.00198 0.00358 0.02492 0.01946 1.90064 A49 1.91892 -0.00163 0.01449 -0.00276 0.00141 1.92033 A50 1.91811 -0.00101 0.01493 -0.00121 0.00283 1.92094 D1 -1.02358 0.00003 -0.00285 -0.00202 -0.00519 -1.02877 D2 3.14005 -0.00010 -0.00234 -0.00202 -0.00463 3.13541 D3 0.99762 -0.00004 -0.00018 0.00190 0.00154 0.99916 D4 2.12120 0.00032 -0.01082 0.02768 0.01666 2.13786 D5 0.00164 0.00019 -0.01031 0.02768 0.01721 0.01886 D6 -2.14078 0.00025 -0.00815 0.03160 0.02339 -2.11739 D7 0.00203 0.00015 0.00758 0.00431 0.01183 0.01386 D8 -3.12039 0.00009 -0.01099 -0.00082 -0.01173 -3.13211 D9 3.14018 -0.00016 0.01616 -0.02776 -0.01185 3.12833 D10 0.01776 -0.00021 -0.00240 -0.03288 -0.03540 -0.01764 D11 -1.27114 -0.00005 -0.00186 0.00386 0.00184 -1.26930 D12 0.95376 0.00023 -0.00941 0.00294 -0.00604 0.94773 D13 2.96322 0.00029 -0.00449 0.01237 0.00603 2.96925 D14 0.87747 -0.00012 -0.00199 0.00220 0.00024 0.87772 D15 3.10238 0.00016 -0.00954 0.00129 -0.00763 3.09475 D16 -1.17135 0.00021 -0.00462 0.01072 0.00443 -1.16692 D17 2.99968 -0.00025 0.00008 0.00389 0.00392 3.00360 D18 -1.05860 0.00003 -0.00747 0.00297 -0.00395 -1.06255 D19 0.95085 0.00008 -0.00255 0.01240 0.00811 0.95897 D20 -0.95396 0.00002 -0.01004 -0.00868 -0.01875 -0.97271 D21 -3.06519 0.00002 -0.01149 -0.01248 -0.02379 -3.08898 D22 1.18037 -0.00001 -0.00925 -0.01185 -0.02092 1.15945 D23 1.04444 -0.00016 -0.00541 -0.00616 -0.01203 1.03241 D24 -1.06679 -0.00016 -0.00686 -0.00995 -0.01708 -1.08386 D25 -3.10441 -0.00019 -0.00462 -0.00932 -0.01420 -3.11861 D26 -3.12050 0.00000 -0.00597 -0.00389 -0.01015 -3.13066 D27 1.05146 0.00000 -0.00742 -0.00769 -0.01520 1.03626 D28 -0.98617 -0.00003 -0.00518 -0.00706 -0.01232 -0.99849 D29 1.02680 -0.00001 -0.00587 -0.00406 -0.00970 1.01710 D30 -2.13259 0.00005 0.01140 0.00075 0.01214 -2.12045 D31 -3.14025 -0.00008 -0.00547 -0.00394 -0.00912 3.13382 D32 -0.01645 -0.00002 0.01180 0.00087 0.01272 -0.00373 D33 -0.99693 -0.00009 -0.00751 -0.00678 -0.01412 -1.01105 D34 2.12687 -0.00003 0.00976 -0.00197 0.00772 2.13459 D35 -0.98685 0.00003 -0.00714 0.00227 -0.00528 -0.99213 D36 1.23083 0.00020 -0.00070 0.01188 0.01127 1.24210 D37 -2.99713 -0.00058 -0.00312 -0.00706 -0.00819 -3.00531 D38 -3.13697 0.00027 -0.00863 0.00555 -0.00372 -3.14069 D39 -0.91929 0.00043 -0.00219 0.01515 0.01283 -0.90646 D40 1.13594 -0.00034 -0.00461 -0.00378 -0.00663 1.12931 D41 1.02640 0.00024 -0.00850 0.00392 -0.00514 1.02126 D42 -3.03911 0.00040 -0.00206 0.01352 0.01141 -3.02769 D43 -0.98388 -0.00038 -0.00448 -0.00541 -0.00805 -0.99193 D44 3.05578 0.00009 -0.00265 0.00121 -0.00161 3.05416 D45 -1.19169 0.00017 -0.00594 0.00101 -0.00512 -1.19681 D46 0.94302 0.00006 -0.00306 0.00010 -0.00294 0.94008 D47 1.06463 -0.00006 -0.00395 -0.00424 -0.00788 1.05675 D48 3.10035 0.00002 -0.00725 -0.00444 -0.01139 3.08896 D49 -1.04813 -0.00009 -0.00437 -0.00535 -0.00921 -1.05734 D50 -1.05350 -0.00009 -0.00366 -0.00523 -0.00878 -1.06228 D51 0.98222 -0.00001 -0.00695 -0.00543 -0.01229 0.96993 D52 3.11693 -0.00011 -0.00407 -0.00634 -0.01011 3.10682 D53 0.02206 -0.00020 0.01239 -0.00249 0.00988 0.03193 D54 -2.17963 -0.00049 0.00469 -0.01123 -0.00659 -2.18622 D55 2.07680 -0.00024 0.01523 0.00406 0.01973 2.09653 D56 2.23406 0.00015 0.00705 -0.00245 0.00452 2.23858 D57 0.03238 -0.00014 -0.00065 -0.01119 -0.01194 0.02044 D58 -1.99438 0.00011 0.00989 0.00410 0.01438 -1.98000 D59 -2.03066 0.00003 0.00471 -0.00901 -0.00525 -2.03591 D60 2.05084 -0.00026 -0.00299 -0.01775 -0.02171 2.02913 D61 0.02408 -0.00001 0.00755 -0.00246 0.00460 0.02869 D62 -2.21031 0.00031 0.04388 0.08133 0.12500 -2.08531 D63 1.95545 0.00048 0.04102 0.08445 0.12441 2.07986 D64 -0.15302 0.00053 0.04535 0.08674 0.13139 -0.02162 D65 2.17056 -0.00011 -0.05650 -0.07641 -0.13344 2.03712 D66 0.11222 -0.00024 -0.05736 -0.08065 -0.13805 -0.02583 D67 -1.99805 -0.00033 -0.05298 -0.08129 -0.13407 -2.13212 D68 0.00827 -0.00007 0.01053 0.00618 0.01673 0.02500 D69 2.10353 -0.00004 0.01161 0.01007 0.02160 2.12513 D70 -2.11492 0.00000 0.01129 0.01018 0.02138 -2.09354 D71 -2.08795 -0.00006 0.01174 0.00590 0.01775 -2.07020 D72 0.00732 -0.00003 0.01282 0.00980 0.02262 0.02994 D73 2.07206 0.00002 0.01250 0.00990 0.02240 2.09445 D74 2.13138 -0.00006 0.01224 0.00618 0.01855 2.14992 D75 -2.05654 -0.00004 0.01332 0.01007 0.02342 -2.03312 D76 0.00820 0.00001 0.01300 0.01018 0.02319 0.03139 D77 2.24376 0.00072 -0.06429 -0.10556 -0.17111 2.07265 D78 -1.82588 -0.00023 -0.07977 -0.13007 -0.20879 -2.03467 D79 0.22629 -0.00037 -0.08269 -0.13653 -0.22004 0.00625 D80 -2.23547 -0.00024 0.06974 0.11757 0.18792 -2.04755 D81 1.84179 0.00077 0.08028 0.13430 0.21331 2.05510 D82 -0.20977 0.00032 0.08796 0.13469 0.22319 0.01342 Item Value Threshold Converged? Maximum Force 0.004059 0.000450 NO RMS Force 0.000571 0.000300 NO Maximum Displacement 0.340814 0.001800 NO RMS Displacement 0.057100 0.001200 NO Predicted change in Energy=-4.138258D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.710543 0.268784 0.105715 2 6 0 -1.216898 0.118519 -0.108369 3 6 0 -2.056080 2.581312 -0.019824 4 6 0 -3.143419 1.538971 0.161365 5 1 0 -3.315697 -0.616505 0.221220 6 1 0 -4.160580 1.860192 0.314332 7 6 0 -0.885400 0.830013 -1.444740 8 1 0 -1.242062 0.260173 -2.324973 9 6 0 -1.412227 2.295040 -1.401450 10 1 0 -2.081873 2.556526 -2.239050 11 1 0 -2.435341 3.621278 0.021637 12 1 0 -0.890162 -0.940238 -0.143475 13 6 0 -0.993135 2.343123 1.084375 14 1 0 -0.145084 3.035286 0.915761 15 1 0 -1.416584 2.593773 2.070436 16 6 0 -0.510236 0.878845 1.047472 17 1 0 0.584437 0.835058 0.891131 18 1 0 -0.716088 0.372058 2.004246 19 6 0 0.928014 2.310498 -1.693585 20 1 0 1.601471 2.536317 -0.856046 21 1 0 1.362146 2.477398 -2.683923 22 8 0 0.541931 0.932887 -1.606055 23 8 0 -0.240382 3.126814 -1.582307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516373 0.000000 3 C 2.406630 2.603347 0.000000 4 C 1.343077 2.408718 1.517106 0.000000 5 H 1.078559 2.248077 3.445399 2.163179 0.000000 6 H 2.163033 3.446355 2.249577 1.077589 2.618497 7 C 2.459682 1.549839 2.543211 2.860217 3.282405 8 H 2.839851 2.221268 3.371057 3.381177 3.398769 9 C 2.839522 2.539184 1.550932 2.451746 3.838405 10 H 3.335703 3.351397 2.219515 2.815011 4.200402 11 H 3.364821 3.710906 1.107740 2.203838 4.332859 12 H 2.199458 1.108583 3.711599 3.364012 2.474071 13 C 2.865335 2.534081 1.551077 2.474334 3.859887 14 H 3.858923 3.271873 2.175619 3.434835 4.885771 15 H 3.307571 3.303625 2.185931 2.781927 4.163186 16 C 2.469904 1.553523 2.535182 2.855627 3.284718 17 H 3.434303 2.181109 3.294173 3.863285 4.215076 18 H 2.755528 2.185918 3.282261 3.263408 3.303696 19 C 4.543696 3.452293 3.432147 4.540117 5.499356 20 H 4.965900 3.787872 3.752196 4.954171 5.939642 21 H 5.408036 4.341573 4.335031 5.410769 6.316195 22 O 3.734940 2.449436 3.461661 4.131939 4.541019 23 O 4.137566 3.489400 2.456764 3.740223 5.169402 6 7 8 9 10 6 H 0.000000 7 C 3.857772 0.000000 8 H 4.247792 1.107581 0.000000 9 C 3.269013 1.557473 2.241101 0.000000 10 H 3.365362 2.245735 2.446610 1.103800 0.000000 11 H 2.482649 3.513366 4.269370 2.197919 2.523756 12 H 4.329854 2.197067 2.514708 3.510282 4.247231 13 C 3.295284 2.949157 4.003036 2.521365 3.503719 14 H 4.226911 3.314100 4.405334 2.742824 3.732720 15 H 3.339395 3.968559 4.979534 3.484717 4.360695 16 C 3.850396 2.520764 3.505953 2.969245 4.010721 17 H 4.888639 2.759844 3.742982 3.372558 4.457656 18 H 4.115201 3.483374 4.362488 3.972561 4.964155 19 C 5.488925 2.354194 3.051510 2.358455 3.068792 20 H 5.918460 3.072875 3.927373 3.072142 3.934480 21 H 6.314347 3.049740 3.439016 3.061884 3.473534 22 O 5.163468 1.440098 2.037650 2.390828 3.149800 23 O 4.535364 2.389617 3.126107 1.448372 2.036574 11 12 13 14 15 11 H 0.000000 12 H 4.818949 0.000000 13 C 2.200694 3.506947 0.000000 14 H 2.527474 4.181138 1.107570 0.000000 15 H 2.508228 4.203302 1.102021 1.773392 0.000000 16 C 3.504184 2.207206 1.542291 2.191101 2.192920 17 H 4.199775 2.529135 2.190967 2.318149 2.913404 18 H 4.176601 2.522921 2.192718 2.933194 2.330470 19 C 3.996535 4.034339 3.377712 2.912996 4.443561 20 H 4.271220 4.336177 3.245696 2.537464 4.204314 21 H 4.800982 4.817365 4.445835 3.942170 5.508068 22 O 4.329085 2.774640 3.403470 3.354344 4.484518 23 O 2.763147 4.362725 2.879584 2.501560 3.874289 16 17 18 19 20 16 C 0.000000 17 H 1.106649 0.000000 18 H 1.102100 1.773347 0.000000 19 C 3.410512 2.995952 4.487157 0.000000 20 H 3.290882 2.642210 4.270407 1.098185 0.000000 21 H 4.470402 4.010377 5.543505 1.094118 1.844419 22 O 2.855028 2.499463 3.864119 1.433364 2.063038 23 O 3.470148 3.471364 4.547345 1.429651 2.066050 21 22 23 21 H 0.000000 22 O 2.054280 0.000000 23 O 2.050218 2.329355 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 2.031616 0.635896 -0.690544 2 6 0 0.814347 1.297151 -0.073792 3 6 0 0.788144 -1.304980 0.001298 4 6 0 2.023941 -0.706342 -0.643721 5 1 0 2.816652 1.255112 -1.094995 6 1 0 2.793392 -1.362111 -1.016696 7 6 0 -0.419638 0.766259 -0.846733 8 1 0 -0.492747 1.191819 -1.866678 9 6 0 -0.419636 -0.791061 -0.824865 10 1 0 -0.471585 -1.254352 -1.825383 11 1 0 0.798390 -2.412466 0.022663 12 1 0 0.853228 2.403989 -0.122331 13 6 0 0.688523 -0.731826 1.439148 14 1 0 -0.256011 -1.084962 1.897255 15 1 0 1.509582 -1.129599 2.057280 16 6 0 0.725442 0.809488 1.398524 17 1 0 -0.185650 1.231872 1.863469 18 1 0 1.584190 1.198028 1.969673 19 6 0 -2.374722 0.008925 0.223930 20 1 0 -2.467434 0.016397 1.318169 21 1 0 -3.327830 0.018764 -0.313271 22 8 0 -1.629463 1.166240 -0.175749 23 8 0 -1.658321 -1.162934 -0.172830 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0137099 1.1808464 1.0715433 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 389.0359740214 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\ps4615\Desktop\TS comp lab\Exercise 2 - exo - real\start from product\product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.001374 0.002906 0.001915 Ang= 0.43 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = -0.112770669200 A.U. after 12 cycles NFock= 11 Conv=0.65D-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 -0.001075506 0.001238977 0.000217835 2 6 0.000550876 -0.001680121 0.002472816 3 6 -0.001153285 0.000631712 0.001514809 4 6 0.000495408 -0.001440800 -0.002260027 5 1 0.000004736 0.000220262 -0.000073948 6 1 -0.000074584 0.000031580 0.000658874 7 6 -0.004122337 0.000964216 -0.000931744 8 1 0.000639871 -0.000333177 0.000553198 9 6 0.003445445 0.000024725 0.000221343 10 1 -0.000384561 0.000584987 -0.000594415 11 1 -0.000175447 -0.000248832 0.000101524 12 1 0.000143021 0.000642558 0.000429342 13 6 0.000900068 0.001357648 -0.000253329 14 1 -0.000424870 -0.000291801 0.000480178 15 1 -0.000179537 -0.000191659 0.000242983 16 6 0.000820491 -0.001053765 -0.001005343 17 1 -0.000400776 -0.000093169 -0.000009198 18 1 -0.000101845 0.000006814 0.000293514 19 6 0.004570412 0.000403314 0.002047330 20 1 0.000134246 0.000145989 0.001547064 21 1 0.001449169 0.000523653 -0.003644680 22 8 0.000708260 -0.003035451 -0.001553162 23 8 -0.005769253 0.001592341 -0.000454963 ------------------------------------------------------------------- Cartesian Forces: Max 0.005769253 RMS 0.001498410 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004540158 RMS 0.000716252 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 16 17 DE= -4.62D-04 DEPred=-4.14D-04 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 6.11D-01 DXNew= 4.0363D+00 1.8331D+00 Trust test= 1.12D+00 RLast= 6.11D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00098 0.00492 0.00691 0.00747 0.01347 Eigenvalues --- 0.02120 0.02194 0.02886 0.03263 0.03676 Eigenvalues --- 0.04121 0.04415 0.04550 0.04993 0.05171 Eigenvalues --- 0.05211 0.05250 0.05805 0.06687 0.07307 Eigenvalues --- 0.07608 0.07785 0.07891 0.07967 0.08001 Eigenvalues --- 0.08373 0.08758 0.09211 0.10085 0.10208 Eigenvalues --- 0.11172 0.12073 0.13257 0.15985 0.16024 Eigenvalues --- 0.16063 0.19054 0.23477 0.25110 0.26053 Eigenvalues --- 0.27026 0.27266 0.27741 0.28918 0.29882 Eigenvalues --- 0.30090 0.31309 0.31473 0.31557 0.31578 Eigenvalues --- 0.31581 0.31582 0.31590 0.31601 0.31791 Eigenvalues --- 0.32050 0.33449 0.36030 0.37626 0.42954 Eigenvalues --- 0.48999 0.61313 0.78866 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 RFO step: Lambda=-1.13831691D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.97993 0.48650 -0.31822 -0.14820 Iteration 1 RMS(Cart)= 0.03927031 RMS(Int)= 0.00212841 Iteration 2 RMS(Cart)= 0.00217825 RMS(Int)= 0.00125416 Iteration 3 RMS(Cart)= 0.00000161 RMS(Int)= 0.00125416 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00125416 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86553 0.00053 0.00038 0.00119 0.00185 2.86738 R2 2.53805 -0.00131 0.00098 -0.00129 0.00038 2.53843 R3 2.03818 -0.00019 -0.00031 -0.00068 -0.00099 2.03719 R4 2.92877 0.00180 -0.00107 0.00183 0.00065 2.92942 R5 2.09492 -0.00059 0.00095 -0.00031 0.00064 2.09556 R6 2.93573 -0.00053 0.00092 -0.00154 -0.00070 2.93504 R7 2.86691 0.00009 0.00044 0.00038 0.00111 2.86803 R8 2.93084 0.00144 -0.00182 -0.00078 -0.00279 2.92804 R9 2.09333 -0.00017 0.00067 0.00049 0.00116 2.09448 R10 2.93111 0.00065 0.00064 0.00053 0.00108 2.93219 R11 2.03635 0.00017 -0.00069 -0.00013 -0.00082 2.03553 R12 2.09302 -0.00047 0.00128 0.00027 0.00155 2.09458 R13 2.94320 0.00035 0.00116 -0.00403 -0.00290 2.94030 R14 2.72139 0.00258 -0.00227 -0.00121 -0.00338 2.71801 R15 2.08588 0.00082 -0.00067 0.00063 -0.00004 2.08584 R16 2.73703 -0.00105 0.00419 -0.00366 0.00065 2.73767 R17 2.09300 -0.00058 0.00048 -0.00075 -0.00026 2.09274 R18 2.08252 0.00024 -0.00059 0.00027 -0.00032 2.08219 R19 2.91451 0.00097 0.00006 0.00086 0.00068 2.91519 R20 2.09126 -0.00039 -0.00010 -0.00132 -0.00142 2.08984 R21 2.08267 0.00027 -0.00040 0.00071 0.00030 2.08297 R22 2.07527 0.00129 -0.00002 -0.00051 -0.00053 2.07474 R23 2.06758 0.00395 -0.00106 0.00602 0.00495 2.07254 R24 2.70867 0.00306 -0.00334 0.00278 -0.00091 2.70775 R25 2.70165 0.00454 -0.00462 -0.00623 -0.01115 2.69050 A1 2.00098 0.00012 0.00001 -0.00115 -0.00126 1.99972 A2 2.07882 0.00006 -0.00045 0.00011 -0.00029 2.07853 A3 2.20308 -0.00017 0.00080 0.00091 0.00176 2.20483 A4 1.86182 -0.00061 0.00288 -0.00228 0.00023 1.86205 A5 1.97081 0.00020 -0.00070 0.00083 0.00044 1.97125 A6 1.86975 0.00031 -0.00302 -0.00026 -0.00337 1.86637 A7 1.92634 0.00019 -0.00097 0.00062 -0.00028 1.92605 A8 1.89606 0.00024 0.00119 0.00313 0.00464 1.90070 A9 1.93576 -0.00034 0.00073 -0.00195 -0.00147 1.93429 A10 1.85158 -0.00031 0.00013 -0.00126 -0.00156 1.85002 A11 1.97705 -0.00005 -0.00005 -0.00252 -0.00226 1.97479 A12 1.87615 0.00016 -0.00047 0.00116 0.00066 1.87682 A13 1.92705 -0.00002 -0.00011 0.00024 0.00022 1.92727 A14 1.89794 0.00019 0.00078 0.00170 0.00275 1.90069 A15 1.93066 0.00003 -0.00022 0.00078 0.00032 1.93099 A16 1.99745 0.00047 -0.00064 0.00042 -0.00038 1.99706 A17 2.20437 -0.00026 0.00108 0.00089 0.00196 2.20633 A18 2.08137 -0.00020 -0.00029 -0.00129 -0.00159 2.07978 A19 1.96081 -0.00015 0.00029 -0.00199 -0.00206 1.95876 A20 1.91294 0.00001 -0.00063 0.00084 0.00016 1.91310 A21 1.91918 0.00002 0.00233 0.00660 0.01063 1.92981 A22 1.97917 0.00038 -0.00177 0.00280 0.00159 1.98076 A23 1.84096 -0.00038 -0.00082 -0.00926 -0.00967 1.83129 A24 1.84541 0.00012 0.00087 0.00115 -0.00035 1.84506 A25 1.91645 -0.00036 0.00040 -0.00031 0.00025 1.91670 A26 1.96104 -0.00009 0.00219 -0.00160 0.00021 1.96125 A27 1.91890 0.00010 0.00237 0.00841 0.01215 1.93105 A28 1.98991 0.00007 0.00131 0.00409 0.00569 1.99561 A29 1.83698 0.00085 -0.00256 0.00126 -0.00357 1.83341 A30 1.83387 -0.00051 -0.00403 -0.01168 -0.01503 1.81883 A31 1.89692 0.00015 -0.00090 0.00179 0.00088 1.89780 A32 1.91637 0.00019 0.00027 -0.00006 0.00016 1.91653 A33 1.92126 -0.00027 0.00034 -0.00111 -0.00069 1.92057 A34 1.86324 -0.00008 -0.00099 -0.00182 -0.00279 1.86044 A35 1.92831 0.00029 0.00035 0.00253 0.00271 1.93102 A36 1.93656 -0.00025 0.00087 -0.00127 -0.00029 1.93627 A37 1.91776 0.00008 -0.00070 0.00001 -0.00059 1.91717 A38 1.90232 0.00003 0.00065 0.00189 0.00250 1.90481 A39 1.91335 -0.00007 -0.00075 -0.00242 -0.00320 1.91015 A40 1.92908 0.00019 0.00097 0.00332 0.00415 1.93322 A41 1.93620 -0.00025 0.00050 -0.00187 -0.00130 1.93490 A42 1.86420 0.00003 -0.00067 -0.00092 -0.00157 1.86263 A43 1.99942 0.00048 -0.00715 -0.00230 -0.00949 1.98993 A44 1.89256 0.00031 0.00537 0.00102 0.00761 1.90017 A45 1.90118 0.00013 0.00575 0.01009 0.01719 1.91837 A46 1.88469 0.00036 -0.00416 -0.00494 -0.00736 1.87732 A47 1.88350 0.00040 -0.00118 -0.00595 -0.00545 1.87805 A48 1.90064 -0.00183 0.00228 0.00217 -0.00283 1.89781 A49 1.92033 0.00007 0.00697 -0.00341 -0.00501 1.91533 A50 1.92094 0.00079 0.00660 -0.00136 -0.00328 1.91766 D1 -1.02877 -0.00017 0.00355 0.00568 0.00899 -1.01978 D2 3.13541 -0.00012 0.00321 0.00594 0.00891 -3.13886 D3 0.99916 -0.00004 0.00491 0.00805 0.01282 1.01199 D4 2.13786 -0.00007 -0.01228 0.01103 -0.00130 2.13657 D5 0.01886 -0.00002 -0.01261 0.01130 -0.00138 0.01748 D6 -2.11739 0.00006 -0.01091 0.01340 0.00253 -2.11486 D7 0.01386 -0.00016 -0.00333 -0.01121 -0.01454 -0.00068 D8 -3.13211 0.00043 0.00110 -0.00509 -0.00384 -3.13595 D9 3.12833 -0.00026 0.01372 -0.01702 -0.00342 3.12491 D10 -0.01764 0.00033 0.01815 -0.01090 0.00728 -0.01035 D11 -1.26930 -0.00013 -0.00060 0.00501 0.00428 -1.26503 D12 0.94773 0.00026 -0.00324 0.00786 0.00494 0.95267 D13 2.96925 0.00043 -0.00125 0.01350 0.01073 2.97998 D14 0.87772 -0.00016 -0.00019 0.00494 0.00480 0.88252 D15 3.09475 0.00023 -0.00283 0.00780 0.00546 3.10021 D16 -1.16692 0.00040 -0.00084 0.01343 0.01126 -1.15566 D17 3.00360 -0.00030 0.00088 0.00494 0.00581 3.00941 D18 -1.06255 0.00009 -0.00177 0.00780 0.00647 -1.05608 D19 0.95897 0.00026 0.00023 0.01343 0.01227 0.97123 D20 -0.97271 0.00051 -0.00438 0.00206 -0.00232 -0.97504 D21 -3.08898 0.00020 -0.00556 -0.00324 -0.00865 -3.09764 D22 1.15945 0.00019 -0.00471 -0.00185 -0.00639 1.15306 D23 1.03241 0.00008 -0.00195 0.00082 -0.00149 1.03091 D24 -1.08386 -0.00023 -0.00313 -0.00447 -0.00783 -1.09169 D25 -3.11861 -0.00024 -0.00228 -0.00308 -0.00556 -3.12417 D26 -3.13066 0.00026 -0.00193 0.00242 0.00027 -3.13038 D27 1.03626 -0.00004 -0.00311 -0.00288 -0.00606 1.03020 D28 -0.99849 -0.00005 -0.00226 -0.00149 -0.00380 -1.00229 D29 1.01710 0.00058 0.00206 0.00843 0.01069 1.02779 D30 -2.12045 0.00003 -0.00204 0.00277 0.00081 -2.11964 D31 3.13382 0.00032 0.00198 0.00636 0.00856 -3.14080 D32 -0.00373 -0.00023 -0.00213 0.00071 -0.00131 -0.00504 D33 -1.01105 0.00044 0.00132 0.00654 0.00798 -1.00307 D34 2.13459 -0.00011 -0.00279 0.00088 -0.00189 2.13269 D35 -0.99213 0.00018 -0.00229 0.00472 0.00214 -0.98999 D36 1.24210 -0.00008 0.00137 0.00867 0.01012 1.25222 D37 -3.00531 -0.00070 -0.00077 -0.00142 -0.00066 -3.00598 D38 -3.14069 0.00044 -0.00224 0.00844 0.00575 -3.13494 D39 -0.90646 0.00018 0.00141 0.01239 0.01372 -0.89274 D40 1.12931 -0.00044 -0.00073 0.00230 0.00294 1.13225 D41 1.02126 0.00029 -0.00240 0.00623 0.00343 1.02468 D42 -3.02769 0.00003 0.00126 0.01018 0.01140 -3.01630 D43 -0.99193 -0.00059 -0.00089 0.00009 0.00062 -0.99131 D44 3.05416 -0.00012 -0.00083 0.00689 0.00591 3.06008 D45 -1.19681 -0.00003 -0.00239 0.00570 0.00315 -1.19366 D46 0.94008 -0.00040 -0.00090 0.00333 0.00245 0.94252 D47 1.05675 0.00007 -0.00113 0.00691 0.00602 1.06277 D48 3.08896 0.00016 -0.00269 0.00572 0.00326 3.09222 D49 -1.05734 -0.00021 -0.00120 0.00335 0.00255 -1.05478 D50 -1.06228 -0.00005 -0.00136 0.00502 0.00375 -1.05853 D51 0.96993 0.00004 -0.00292 0.00383 0.00099 0.97092 D52 3.10682 -0.00033 -0.00143 0.00147 0.00028 3.10710 D53 0.03193 -0.00038 0.00302 -0.01036 -0.00735 0.02458 D54 -2.18622 -0.00002 -0.00119 -0.01116 -0.01237 -2.19858 D55 2.09653 0.00003 0.00460 0.00007 0.00509 2.10161 D56 2.23858 -0.00029 0.00150 -0.01019 -0.00875 2.22984 D57 0.02044 0.00007 -0.00271 -0.01099 -0.01376 0.00667 D58 -1.98000 0.00012 0.00308 0.00024 0.00369 -1.97631 D59 -2.03591 -0.00048 0.00013 -0.01921 -0.01979 -2.05570 D60 2.02913 -0.00012 -0.00408 -0.02001 -0.02481 2.00432 D61 0.02869 -0.00006 0.00171 -0.00878 -0.00735 0.02133 D62 -2.08531 0.00009 0.02305 0.07381 0.09679 -1.98852 D63 2.07986 0.00049 0.02190 0.07808 0.09926 2.17912 D64 -0.02162 0.00019 0.02392 0.07884 0.10230 0.08068 D65 2.03712 0.00003 -0.02627 -0.05988 -0.08644 1.95068 D66 -0.02583 -0.00007 -0.02654 -0.06445 -0.09088 -0.11670 D67 -2.13212 -0.00032 -0.02469 -0.06415 -0.08863 -2.22075 D68 0.02500 -0.00016 0.00304 -0.00591 -0.00285 0.02214 D69 2.12513 0.00005 0.00402 -0.00143 0.00253 2.12766 D70 -2.09354 0.00005 0.00412 -0.00165 0.00240 -2.09114 D71 -2.07020 -0.00035 0.00372 -0.00904 -0.00524 -2.07544 D72 0.02994 -0.00014 0.00470 -0.00456 0.00015 0.03008 D73 2.09445 -0.00014 0.00480 -0.00477 0.00001 2.09446 D74 2.14992 -0.00027 0.00418 -0.00759 -0.00331 2.14662 D75 -2.03312 -0.00007 0.00517 -0.00312 0.00208 -2.03105 D76 0.03139 -0.00006 0.00527 -0.00333 0.00194 0.03333 D77 2.07265 -0.00092 -0.03065 -0.10783 -0.13932 1.93333 D78 -2.03467 0.00009 -0.03871 -0.11312 -0.15084 -2.18551 D79 0.00625 -0.00022 -0.04109 -0.12173 -0.16277 -0.15651 D80 -2.04755 0.00077 0.03228 0.10742 0.14034 -1.90721 D81 2.05510 -0.00017 0.03809 0.10768 0.14470 2.19980 D82 0.01342 0.00017 0.04240 0.11565 0.15785 0.17127 Item Value Threshold Converged? Maximum Force 0.004540 0.000450 NO RMS Force 0.000716 0.000300 NO Maximum Displacement 0.220953 0.001800 NO RMS Displacement 0.039345 0.001200 NO Predicted change in Energy=-1.887542D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.702244 0.269175 0.122506 2 6 0 -1.211222 0.121682 -0.117208 3 6 0 -2.053230 2.581994 -0.030276 4 6 0 -3.137984 1.539035 0.167069 5 1 0 -3.302353 -0.616872 0.252712 6 1 0 -4.152656 1.861498 0.330542 7 6 0 -0.905029 0.826051 -1.463750 8 1 0 -1.280336 0.249992 -2.333151 9 6 0 -1.428103 2.290710 -1.417784 10 1 0 -2.104530 2.558463 -2.247893 11 1 0 -2.435561 3.621489 0.011175 12 1 0 -0.881519 -0.936532 -0.151731 13 6 0 -0.977813 2.350789 1.064091 14 1 0 -0.134998 3.047081 0.887329 15 1 0 -1.391882 2.602668 2.053625 16 6 0 -0.491223 0.887379 1.026294 17 1 0 0.601362 0.841606 0.861446 18 1 0 -0.688474 0.383216 1.986445 19 6 0 0.912023 2.302299 -1.645595 20 1 0 1.503978 2.484769 -0.739123 21 1 0 1.449841 2.508484 -2.578911 22 8 0 0.514843 0.925790 -1.670485 23 8 0 -0.256681 3.115353 -1.633431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517354 0.000000 3 C 2.407009 2.601859 0.000000 4 C 1.343279 2.408758 1.517696 0.000000 5 H 1.078037 2.248362 3.445741 2.163859 0.000000 6 H 2.163901 3.446661 2.248754 1.077156 2.621334 7 C 2.460955 1.550183 2.540973 2.855522 3.282595 8 H 2.837683 2.220730 3.367319 3.370993 3.395099 9 C 2.842980 2.538350 1.549454 2.449585 3.841537 10 H 3.349163 3.357933 2.218335 2.817677 4.215514 11 H 3.364747 3.710006 1.108353 2.203252 4.332825 12 H 2.200904 1.108924 3.710483 3.364774 2.475115 13 C 2.862405 2.533549 1.551649 2.475870 3.856013 14 H 3.859076 3.274953 2.176676 3.436700 4.884611 15 H 3.300221 3.301583 2.186424 2.781956 4.154350 16 C 2.467311 1.553155 2.535335 2.858018 3.280801 17 H 3.433296 2.182090 3.297116 3.866688 4.211497 18 H 2.746370 2.183352 3.280906 3.262843 3.292168 19 C 4.508070 3.405764 3.388245 4.502319 5.466817 20 H 4.831518 3.652844 3.628449 4.823215 5.805577 21 H 5.436172 4.340283 4.332718 5.434002 6.353683 22 O 3.741071 2.457348 3.468183 4.134710 4.544170 23 O 4.143045 3.488861 2.466205 3.745462 5.173312 6 7 8 9 10 6 H 0.000000 7 C 3.852105 0.000000 8 H 4.235852 1.108403 0.000000 9 C 3.265587 1.555938 2.241487 0.000000 10 H 3.365844 2.248317 2.452673 1.103778 0.000000 11 H 2.479511 3.511753 4.265842 2.197242 2.518530 12 H 4.331501 2.197419 2.515052 3.509521 4.254955 13 C 3.295015 2.952983 4.005762 2.523108 3.504548 14 H 4.225777 3.324680 4.416673 2.749139 3.734624 15 H 3.337697 3.970557 4.979090 3.485586 4.360375 16 C 3.852152 2.524939 3.509250 2.969950 4.014422 17 H 4.891086 2.770558 3.754496 3.378390 4.465135 18 H 4.114352 3.485233 4.361990 3.971695 4.966541 19 C 5.454392 2.348202 3.080768 2.351217 3.086741 20 H 5.790523 3.013261 3.909930 3.015848 3.911923 21 H 6.345981 3.101544 3.551767 3.110981 3.570101 22 O 5.163837 1.438307 2.029408 2.387866 3.140085 23 O 4.539600 2.385383 3.122143 1.448713 2.025398 11 12 13 14 15 11 H 0.000000 12 H 4.818417 0.000000 13 C 2.201895 3.506277 0.000000 14 H 2.527881 4.184030 1.107432 0.000000 15 H 2.509754 4.201190 1.101849 1.771301 0.000000 16 C 3.505179 2.206066 1.542650 2.193290 2.192900 17 H 4.203999 2.527298 2.193739 2.325298 2.914730 18 H 4.176173 2.520079 2.192213 2.934376 2.329219 19 C 3.961246 3.992298 3.303972 2.840186 4.368343 20 H 4.168339 4.211998 3.070638 2.376506 4.024841 21 H 4.800383 4.816075 4.380621 3.849236 5.435498 22 O 4.335858 2.779332 3.425865 3.385938 4.507384 23 O 2.776405 4.359316 2.895033 2.524619 3.891774 16 17 18 19 20 16 C 0.000000 17 H 1.105898 0.000000 18 H 1.102260 1.771841 0.000000 19 C 3.333180 2.918114 4.408648 0.000000 20 H 3.106313 2.465060 4.080697 1.097906 0.000000 21 H 4.403772 3.915923 5.470980 1.096740 1.840737 22 O 2.878587 2.534807 3.887865 1.432880 2.067906 23 O 3.477502 3.482897 4.555713 1.423753 2.073003 21 22 23 21 H 0.000000 22 O 2.050458 0.000000 23 O 2.043144 2.321812 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 2.034382 0.641638 -0.670005 2 6 0 0.806314 1.296842 -0.065919 3 6 0 0.784335 -1.304162 -0.002970 4 6 0 2.023729 -0.701227 -0.638399 5 1 0 2.821678 1.264993 -1.062124 6 1 0 2.795449 -1.355646 -1.007787 7 6 0 -0.416283 0.765877 -0.857371 8 1 0 -0.473139 1.194116 -1.878125 9 6 0 -0.416207 -0.789924 -0.836677 10 1 0 -0.465707 -1.258167 -1.834988 11 1 0 0.797961 -2.412320 0.012732 12 1 0 0.842055 2.404367 -0.108648 13 6 0 0.675121 -0.738115 1.437613 14 1 0 -0.268565 -1.099047 1.891034 15 1 0 1.494472 -1.135395 2.058019 16 6 0 0.707121 0.803828 1.403567 17 1 0 -0.204474 1.225240 1.866618 18 1 0 1.563461 1.191469 1.979234 19 6 0 -2.327186 0.007389 0.277176 20 1 0 -2.299169 0.022446 1.374622 21 1 0 -3.339954 0.016030 -0.143613 22 8 0 -1.642603 1.163882 -0.219831 23 8 0 -1.668901 -1.157754 -0.208802 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0078967 1.1862029 1.0790245 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 389.3525682941 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\ps4615\Desktop\TS comp lab\Exercise 2 - exo - real\start from product\product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001496 0.000642 -0.000353 Ang= -0.19 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = -0.113091187711 A.U. after 13 cycles NFock= 12 Conv=0.33D-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 -0.000726538 0.001607131 -0.001181536 2 6 0.000076763 -0.001865376 0.002937698 3 6 -0.001586374 0.000842159 0.001937528 4 6 0.001159499 -0.001574129 -0.000984915 5 1 -0.000149776 0.000115060 0.000067632 6 1 -0.000301231 -0.000070543 0.000536060 7 6 -0.004797906 -0.000779502 -0.000832324 8 1 0.000596949 -0.000277191 0.000707909 9 6 0.003175693 0.001197628 -0.000344969 10 1 -0.000899287 0.000181151 -0.000678510 11 1 0.000041657 -0.000438765 0.000180940 12 1 0.000009135 0.000789152 0.000316486 13 6 0.000849178 0.001333144 -0.000705752 14 1 -0.000514637 -0.000377168 0.000580231 15 1 -0.000334444 -0.000233767 0.000339935 16 6 0.000540257 -0.000859565 -0.001006255 17 1 -0.000346582 -0.000017695 0.000029446 18 1 0.000008445 0.000045908 0.000499791 19 6 0.009628089 -0.000072506 0.000592360 20 1 -0.000327977 0.000317314 0.002100380 21 1 0.001224315 0.000375720 -0.002778400 22 8 0.000702608 -0.003503402 -0.002007832 23 8 -0.008027835 0.003265241 -0.000305902 ------------------------------------------------------------------- Cartesian Forces: Max 0.009628089 RMS 0.001990694 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007838885 RMS 0.000981155 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 17 18 DE= -3.21D-04 DEPred=-1.89D-04 R= 1.70D+00 TightC=F SS= 1.41D+00 RLast= 4.39D-01 DXNew= 4.0363D+00 1.3178D+00 Trust test= 1.70D+00 RLast= 4.39D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00070 0.00487 0.00682 0.00758 0.01346 Eigenvalues --- 0.02106 0.02246 0.02897 0.03241 0.03701 Eigenvalues --- 0.04104 0.04414 0.04542 0.04998 0.05168 Eigenvalues --- 0.05232 0.05262 0.05760 0.06687 0.07317 Eigenvalues --- 0.07668 0.07794 0.07890 0.07972 0.08019 Eigenvalues --- 0.08388 0.08699 0.09104 0.09920 0.10119 Eigenvalues --- 0.11030 0.12074 0.13191 0.15973 0.16035 Eigenvalues --- 0.16074 0.18980 0.23593 0.24955 0.26107 Eigenvalues --- 0.26976 0.27267 0.27591 0.28646 0.29803 Eigenvalues --- 0.30148 0.31249 0.31471 0.31541 0.31577 Eigenvalues --- 0.31581 0.31584 0.31584 0.31600 0.31791 Eigenvalues --- 0.32087 0.33138 0.36060 0.37237 0.43072 Eigenvalues --- 0.48883 0.61199 0.72682 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-2.20738748D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.59026 -2.72295 0.64176 0.77914 -0.28820 Iteration 1 RMS(Cart)= 0.01619204 RMS(Int)= 0.00252793 Iteration 2 RMS(Cart)= 0.00034569 RMS(Int)= 0.00251250 Iteration 3 RMS(Cart)= 0.00000060 RMS(Int)= 0.00251250 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86738 0.00006 0.00221 -0.00257 -0.00095 2.86644 R2 2.53843 -0.00157 -0.00084 -0.00083 -0.00294 2.53549 R3 2.03719 0.00000 0.00068 -0.00078 -0.00010 2.03709 R4 2.92942 0.00186 0.00986 -0.00490 0.00495 2.93437 R5 2.09556 -0.00076 -0.00323 0.00004 -0.00319 2.09237 R6 2.93504 -0.00028 -0.00189 -0.00108 -0.00277 2.93226 R7 2.86803 -0.00004 0.00099 -0.00155 -0.00103 2.86700 R8 2.92804 0.00209 0.00847 -0.00175 0.00709 2.93513 R9 2.09448 -0.00042 -0.00233 0.00040 -0.00193 2.09256 R10 2.93219 0.00029 0.00206 -0.00454 -0.00216 2.93003 R11 2.03553 0.00034 0.00201 -0.00061 0.00140 2.03693 R12 2.09458 -0.00061 -0.00342 0.00021 -0.00321 2.09137 R13 2.94030 0.00141 0.00213 -0.00102 0.00097 2.94126 R14 2.71801 0.00393 0.01131 0.00101 0.01205 2.73006 R15 2.08584 0.00111 0.00487 -0.00057 0.00431 2.09014 R16 2.73767 -0.00014 -0.00415 0.00041 -0.00382 2.73386 R17 2.09274 -0.00072 -0.00245 -0.00109 -0.00354 2.08920 R18 2.08219 0.00038 0.00255 -0.00088 0.00167 2.08386 R19 2.91519 0.00092 0.00518 -0.00374 0.00218 2.91737 R20 2.08984 -0.00035 -0.00049 -0.00143 -0.00192 2.08792 R21 2.08297 0.00041 0.00204 -0.00023 0.00181 2.08478 R22 2.07474 0.00161 0.00620 -0.00426 0.00194 2.07669 R23 2.07254 0.00304 0.00433 0.00260 0.00693 2.07947 R24 2.70775 0.00427 0.00657 0.00284 0.01002 2.71777 R25 2.69050 0.00784 0.01904 0.00030 0.01979 2.71029 A1 1.99972 0.00030 0.00141 -0.00153 0.00009 1.99980 A2 2.07853 0.00005 0.00141 -0.00073 0.00072 2.07925 A3 2.20483 -0.00035 -0.00297 0.00215 -0.00077 2.20406 A4 1.86205 -0.00060 -0.00818 -0.00843 -0.01596 1.84609 A5 1.97125 0.00022 0.00469 -0.00120 0.00286 1.97411 A6 1.86637 0.00015 0.00506 0.00257 0.00785 1.87422 A7 1.92605 -0.00002 0.00154 -0.00090 0.00067 1.92673 A8 1.90070 0.00042 -0.00045 0.00680 0.00551 1.90621 A9 1.93429 -0.00017 -0.00296 0.00127 -0.00109 1.93320 A10 1.85002 -0.00032 -0.00773 0.00523 -0.00164 1.84839 A11 1.97479 0.00007 0.00230 -0.00309 -0.00144 1.97335 A12 1.87682 -0.00008 0.00323 -0.00713 -0.00386 1.87295 A13 1.92727 -0.00005 0.00044 0.00149 0.00180 1.92907 A14 1.90069 0.00038 0.00126 0.00434 0.00491 1.90560 A15 1.93099 0.00000 0.00025 -0.00054 0.00028 1.93126 A16 1.99706 0.00057 0.00253 0.00015 0.00273 1.99980 A17 2.20633 -0.00048 -0.00319 0.00127 -0.00216 2.20417 A18 2.07978 -0.00009 0.00092 -0.00148 -0.00080 2.07897 A19 1.95876 -0.00025 -0.00394 -0.00290 -0.00582 1.95294 A20 1.91310 -0.00010 0.00109 0.00002 0.00122 1.91432 A21 1.92981 0.00023 0.00609 0.00741 0.01030 1.94010 A22 1.98076 0.00043 0.00751 0.00300 0.00889 1.98965 A23 1.83129 -0.00041 -0.00408 -0.00561 -0.01054 1.82076 A24 1.84506 0.00012 -0.00695 -0.00170 -0.00397 1.84110 A25 1.91670 -0.00062 0.00003 -0.00100 -0.00154 1.91516 A26 1.96125 -0.00007 -0.00910 0.00030 -0.00768 1.95358 A27 1.93105 0.00031 0.00829 0.00677 0.01266 1.94372 A28 1.99561 0.00003 -0.00127 0.00108 -0.00104 1.99457 A29 1.83341 0.00089 -0.00410 0.00253 0.00297 1.83637 A30 1.81883 -0.00044 0.00722 -0.00947 -0.00385 1.81498 A31 1.89780 0.00015 0.00315 0.00426 0.00744 1.90525 A32 1.91653 0.00009 -0.00199 -0.00215 -0.00406 1.91247 A33 1.92057 -0.00013 0.00054 -0.00174 -0.00150 1.91907 A34 1.86044 -0.00004 -0.00081 0.00005 -0.00078 1.85967 A35 1.93102 0.00030 0.00160 0.00333 0.00529 1.93631 A36 1.93627 -0.00036 -0.00243 -0.00355 -0.00622 1.93005 A37 1.91717 0.00006 0.00163 0.00152 0.00278 1.91995 A38 1.90481 0.00007 -0.00049 0.00166 0.00129 1.90610 A39 1.91015 0.00003 -0.00043 0.00109 0.00078 1.91093 A40 1.93322 0.00019 0.00165 0.00001 0.00203 1.93525 A41 1.93490 -0.00036 -0.00226 -0.00273 -0.00511 1.92979 A42 1.86263 0.00000 -0.00020 -0.00157 -0.00185 1.86079 A43 1.98993 0.00081 0.02073 -0.00220 0.01854 2.00847 A44 1.90017 0.00064 0.00129 0.00523 0.00397 1.90414 A45 1.91837 -0.00019 -0.00947 0.00627 -0.00659 1.91178 A46 1.87732 0.00068 0.00254 0.00206 0.00138 1.87870 A47 1.87805 0.00087 0.00962 -0.01086 -0.00400 1.87405 A48 1.89781 -0.00302 -0.02914 -0.00069 -0.01509 1.88271 A49 1.91533 0.00083 -0.00968 -0.00523 0.00162 1.91695 A50 1.91766 0.00117 -0.00706 -0.00750 0.00218 1.91984 D1 -1.01978 -0.00061 0.00716 -0.02611 -0.01820 -1.03797 D2 -3.13886 -0.00032 0.00794 -0.01853 -0.00999 3.13433 D3 1.01199 -0.00035 0.00502 -0.02115 -0.01592 0.99606 D4 2.13657 -0.00022 -0.00267 -0.01832 -0.02063 2.11594 D5 0.01748 0.00008 -0.00188 -0.01074 -0.01243 0.00505 D6 -2.11486 0.00005 -0.00480 -0.01336 -0.01836 -2.13321 D7 -0.00068 0.00017 -0.01832 0.03108 0.01285 0.01217 D8 -3.13595 0.00052 -0.00944 0.04068 0.03086 -3.10508 D9 3.12491 -0.00026 -0.00750 0.02260 0.01550 3.14041 D10 -0.01035 0.00010 0.00137 0.03220 0.03352 0.02316 D11 -1.26503 -0.00004 0.00382 0.00855 0.01282 -1.25221 D12 0.95267 0.00025 0.01158 0.01033 0.02108 0.97375 D13 2.97998 0.00047 0.00747 0.01258 0.02301 3.00299 D14 0.88252 -0.00016 0.00527 0.00117 0.00663 0.88914 D15 3.10021 0.00013 0.01303 0.00295 0.01489 3.11510 D16 -1.15566 0.00035 0.00892 0.00519 0.01682 -1.13885 D17 3.00941 -0.00012 0.00230 0.00659 0.00930 3.01871 D18 -1.05608 0.00018 0.01006 0.00837 0.01757 -1.03851 D19 0.97123 0.00040 0.00595 0.01062 0.01949 0.99072 D20 -0.97504 0.00058 0.01738 -0.00084 0.01666 -0.95837 D21 -3.09764 0.00026 0.01461 -0.00288 0.01156 -3.08608 D22 1.15306 0.00020 0.01540 -0.00255 0.01260 1.16567 D23 1.03091 0.00017 0.01016 -0.00598 0.00483 1.03574 D24 -1.09169 -0.00015 0.00739 -0.00802 -0.00028 -1.09196 D25 -3.12417 -0.00021 0.00818 -0.00769 0.00077 -3.12340 D26 -3.13038 0.00031 0.00994 -0.00183 0.00860 -3.12178 D27 1.03020 -0.00001 0.00717 -0.00387 0.00350 1.03370 D28 -1.00229 -0.00007 0.00796 -0.00354 0.00454 -0.99774 D29 1.02779 0.00043 0.01530 -0.02144 -0.00672 1.02107 D30 -2.11964 0.00010 0.00723 -0.03028 -0.02335 -2.14299 D31 -3.14080 0.00020 0.01198 -0.01791 -0.00644 3.13594 D32 -0.00504 -0.00013 0.00390 -0.02675 -0.02307 -0.02811 D33 -1.00307 0.00019 0.01612 -0.02564 -0.00973 -1.01280 D34 2.13269 -0.00014 0.00805 -0.03447 -0.02636 2.10633 D35 -0.98999 0.00030 0.00660 0.00588 0.01316 -0.97683 D36 1.25222 -0.00021 -0.00191 0.00674 0.00456 1.25678 D37 -3.00598 -0.00060 0.00670 -0.00053 0.00306 -3.00292 D38 -3.13494 0.00044 0.00842 0.00548 0.01489 -3.12006 D39 -0.89274 -0.00007 -0.00009 0.00635 0.00629 -0.88645 D40 1.13225 -0.00046 0.00852 -0.00093 0.00479 1.13704 D41 1.02468 0.00023 0.00701 0.00239 0.01018 1.03486 D42 -3.01630 -0.00029 -0.00150 0.00325 0.00158 -3.01471 D43 -0.99131 -0.00067 0.00711 -0.00402 0.00008 -0.99122 D44 3.06008 -0.00012 0.01013 0.00982 0.02018 3.08026 D45 -1.19366 -0.00003 0.00984 0.01111 0.02121 -1.17245 D46 0.94252 -0.00050 0.00584 0.00410 0.00983 0.95235 D47 1.06277 0.00011 0.01686 0.00522 0.02165 1.08442 D48 3.09222 0.00019 0.01657 0.00651 0.02268 3.11490 D49 -1.05478 -0.00028 0.01258 -0.00050 0.01130 -1.04348 D50 -1.05853 -0.00008 0.01533 0.00087 0.01601 -1.04252 D51 0.97092 0.00001 0.01504 0.00216 0.01703 0.98795 D52 3.10710 -0.00046 0.01104 -0.00485 0.00565 3.11276 D53 0.02458 -0.00032 -0.01551 -0.00473 -0.02020 0.00438 D54 -2.19858 0.00027 -0.00254 -0.00515 -0.00770 -2.20628 D55 2.10161 0.00023 -0.00801 0.00416 -0.00437 2.09724 D56 2.22984 -0.00041 -0.01418 -0.00629 -0.02017 2.20967 D57 0.00667 0.00018 -0.00121 -0.00671 -0.00767 -0.00099 D58 -1.97631 0.00014 -0.00668 0.00260 -0.00434 -1.98065 D59 -2.05570 -0.00061 -0.01947 -0.01254 -0.03077 -2.08647 D60 2.00432 -0.00002 -0.00650 -0.01296 -0.01827 1.98605 D61 0.02133 -0.00006 -0.01197 -0.00365 -0.01494 0.00639 D62 -1.98852 0.00016 0.00017 0.04080 0.04297 -1.94554 D63 2.17912 0.00058 0.00417 0.04365 0.05078 2.22991 D64 0.08068 0.00023 0.00089 0.04373 0.04753 0.12821 D65 1.95068 -0.00008 0.01867 -0.03419 -0.01617 1.93452 D66 -0.11670 -0.00001 0.01669 -0.03791 -0.02262 -0.13932 D67 -2.22075 -0.00026 0.01620 -0.03591 -0.02100 -2.24175 D68 0.02214 -0.00011 -0.01894 0.00312 -0.01585 0.00629 D69 2.12766 0.00015 -0.01741 0.00620 -0.01109 2.11657 D70 -2.09114 0.00004 -0.01804 0.00252 -0.01534 -2.10648 D71 -2.07544 -0.00040 -0.02422 -0.00320 -0.02759 -2.10303 D72 0.03008 -0.00015 -0.02269 -0.00012 -0.02283 0.00725 D73 2.09446 -0.00025 -0.02332 -0.00380 -0.02708 2.06738 D74 2.14662 -0.00031 -0.02270 -0.00313 -0.02604 2.12058 D75 -2.03105 -0.00006 -0.02117 -0.00005 -0.02128 -2.05232 D76 0.03333 -0.00017 -0.02180 -0.00373 -0.02552 0.00781 D77 1.93333 -0.00143 -0.01900 -0.05914 -0.07578 1.85755 D78 -2.18551 0.00038 0.00912 -0.05733 -0.04965 -2.23516 D79 -0.15651 0.00019 0.00616 -0.06938 -0.06137 -0.21789 D80 -1.90721 0.00099 0.00333 0.05698 0.05927 -1.84794 D81 2.19980 -0.00047 -0.02190 0.06288 0.04314 2.24294 D82 0.17127 -0.00016 -0.01440 0.06662 0.05134 0.22261 Item Value Threshold Converged? Maximum Force 0.007839 0.000450 NO RMS Force 0.000981 0.000300 NO Maximum Displacement 0.084909 0.001800 NO RMS Displacement 0.016251 0.001200 NO Predicted change in Energy=-7.782086D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.697398 0.270651 0.116053 2 6 0 -1.205027 0.124722 -0.112807 3 6 0 -2.052427 2.585396 -0.030157 4 6 0 -3.132826 1.538721 0.167202 5 1 0 -3.299666 -0.615820 0.232202 6 1 0 -4.145492 1.858574 0.351773 7 6 0 -0.915672 0.823387 -1.469029 8 1 0 -1.304613 0.239811 -2.325160 9 6 0 -1.425636 2.293134 -1.420897 10 1 0 -2.108791 2.564799 -2.247249 11 1 0 -2.439874 3.621917 0.011063 12 1 0 -0.871236 -0.930558 -0.143472 13 6 0 -0.982759 2.357283 1.068862 14 1 0 -0.147542 3.065060 0.914837 15 1 0 -1.413129 2.589547 2.057220 16 6 0 -0.484005 0.896963 1.023637 17 1 0 0.607088 0.858527 0.853921 18 1 0 -0.671311 0.393395 1.987187 19 6 0 0.923261 2.290169 -1.648562 20 1 0 1.479779 2.451595 -0.714814 21 1 0 1.482616 2.513653 -2.569471 22 8 0 0.504843 0.915821 -1.715416 23 8 0 -0.253975 3.109375 -1.653029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516853 0.000000 3 C 2.407366 2.603812 0.000000 4 C 1.341721 2.407116 1.517149 0.000000 5 H 1.077983 2.248321 3.445609 2.161968 0.000000 6 H 2.161952 3.445056 2.248346 1.077898 2.617698 7 C 2.447968 1.552803 2.543077 2.846879 3.263270 8 H 2.810751 2.217581 3.365715 3.352819 3.354466 9 C 2.840780 2.542003 1.553204 2.450652 3.834937 10 H 3.345859 3.365503 2.217904 2.816213 4.205021 11 H 3.362786 3.710871 1.107334 2.200970 4.329730 12 H 2.201164 1.107236 3.710793 3.362833 2.477390 13 C 2.863891 2.535759 1.550507 2.470997 3.861010 14 H 3.866335 3.289364 2.179835 3.435199 4.893951 15 H 3.285538 3.290546 2.183086 2.762927 4.142957 16 C 2.472870 1.551687 2.534016 2.856849 3.292845 17 H 3.436522 2.181008 3.291914 3.862798 4.221725 18 H 2.760659 2.183349 3.283600 3.268512 3.317640 19 C 4.505718 3.402545 3.400164 4.507052 5.460326 20 H 4.784942 3.603461 3.600436 4.784079 5.757514 21 H 5.451203 4.354952 4.353136 5.453638 6.364997 22 O 3.744980 2.473429 3.488153 4.143053 4.540202 23 O 4.142261 3.490693 2.478447 3.750730 5.167921 6 7 8 9 10 6 H 0.000000 7 C 3.849502 0.000000 8 H 4.225749 1.106706 0.000000 9 C 3.275487 1.556450 2.246881 0.000000 10 H 3.376658 2.249816 2.461370 1.106056 0.000000 11 H 2.476812 3.513635 4.264434 2.201102 2.515370 12 H 4.329581 2.198955 2.513432 3.511605 4.263208 13 C 3.281129 2.966181 4.013311 2.529655 3.508220 14 H 4.213817 3.361241 4.451789 2.772192 3.754404 15 H 3.302829 3.975074 4.973760 3.490747 4.360392 16 C 3.844813 2.530836 3.509941 2.968452 4.015010 17 H 4.882547 2.777793 3.760847 3.371182 4.461460 18 H 4.109897 3.491422 4.361306 3.974047 4.971096 19 C 5.466248 2.359101 3.102447 2.359907 3.102771 20 H 5.756123 2.993006 3.903594 2.994178 3.903718 21 H 6.374824 3.133649 3.605369 3.134610 3.606195 22 O 5.175680 1.444685 2.025564 2.389662 3.135771 23 O 4.552761 2.386931 3.128898 1.446694 2.022376 11 12 13 14 15 11 H 0.000000 12 H 4.817627 0.000000 13 C 2.200323 3.506008 0.000000 14 H 2.526200 4.196274 1.105559 0.000000 15 H 2.511325 4.186626 1.102731 1.769989 0.000000 16 C 3.503727 2.202708 1.543806 2.196746 2.190071 17 H 4.198894 2.526077 2.195469 2.332802 2.919869 18 H 4.178066 2.516451 2.190245 2.926100 2.319113 19 C 3.979772 3.982286 3.319912 2.884110 4.391033 20 H 4.154543 4.158445 3.042119 2.383333 4.009005 21 H 4.824244 4.825835 4.397726 3.886112 5.458696 22 O 4.356035 2.788140 3.470300 3.458767 4.551128 23 O 2.794647 4.356700 2.916412 2.570453 3.921709 16 17 18 19 20 16 C 0.000000 17 H 1.104882 0.000000 18 H 1.103219 1.770577 0.000000 19 C 3.325969 2.900343 4.399896 0.000000 20 H 3.048858 2.400080 4.020470 1.098935 0.000000 21 H 4.403601 3.902000 5.467908 1.100407 1.855697 22 O 2.912145 2.572010 3.919890 1.438184 2.076128 23 O 3.480261 3.477434 4.560908 1.434226 2.078178 21 22 23 21 H 0.000000 22 O 2.058765 0.000000 23 O 2.051950 2.321934 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 2.020676 0.670337 -0.668546 2 6 0 0.797667 1.301716 -0.031009 3 6 0 0.796023 -1.302095 -0.032031 4 6 0 2.023924 -0.671362 -0.661455 5 1 0 2.793933 1.308051 -1.065334 6 1 0 2.809051 -1.309408 -1.033393 7 6 0 -0.418611 0.779763 -0.843061 8 1 0 -0.466129 1.232281 -1.851906 9 6 0 -0.417435 -0.776682 -0.846832 10 1 0 -0.465139 -1.229086 -1.855006 11 1 0 0.822178 -2.409049 -0.044595 12 1 0 0.823604 2.408578 -0.043520 13 6 0 0.700188 -0.773798 1.422544 14 1 0 -0.221433 -1.165561 1.890941 15 1 0 1.544255 -1.165494 2.014271 16 6 0 0.706559 0.769995 1.423881 17 1 0 -0.208192 1.167187 1.899521 18 1 0 1.558885 1.153568 2.009974 19 6 0 -2.327788 -0.001457 0.301532 20 1 0 -2.242555 -0.003016 1.397155 21 1 0 -3.357641 -0.000582 -0.086149 22 8 0 -1.664599 1.163075 -0.220407 23 8 0 -1.670156 -1.158821 -0.232354 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0003453 1.1810233 1.0765600 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 388.9596445021 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\ps4615\Desktop\TS comp lab\Exercise 2 - exo - real\start from product\product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999936 -0.010611 -0.002365 -0.003003 Ang= -1.29 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = -0.113511695416 A.U. after 12 cycles NFock= 11 Conv=0.62D-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 -0.000387910 -0.000336019 0.000047466 2 6 0.000361456 -0.000249867 0.000055714 3 6 0.000008853 0.000566455 0.000386451 4 6 -0.000286578 0.000108637 0.000017664 5 1 -0.000099878 -0.000053080 0.000443852 6 1 -0.000290356 -0.000046709 -0.000472190 7 6 0.000544639 0.000605542 -0.000159645 8 1 0.000153449 -0.000085248 -0.000010521 9 6 0.002053483 0.000474539 -0.000003174 10 1 -0.000281847 -0.000131007 -0.000112044 11 1 0.000113363 0.000020488 -0.000113630 12 1 0.000140845 0.000049284 0.000228151 13 6 0.000531544 0.000222011 -0.000290193 14 1 -0.000086268 -0.000310363 -0.000027207 15 1 -0.000113359 0.000078341 0.000328044 16 6 0.000091452 -0.000281163 -0.000469843 17 1 -0.000024064 0.000053466 -0.000139474 18 1 0.000052527 -0.000052290 0.000115944 19 6 0.001506299 -0.000847063 0.000688172 20 1 -0.000325038 0.000051545 0.000486938 21 1 -0.000022258 -0.000326511 -0.000105388 22 8 -0.000784085 -0.000229315 -0.000868705 23 8 -0.002856267 0.000718327 -0.000026382 ------------------------------------------------------------------- Cartesian Forces: Max 0.002856267 RMS 0.000563822 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001594721 RMS 0.000273371 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 Swapping is turned off. Update second derivatives using D2CorX and points 18 19 DE= -4.21D-04 DEPred=-7.78D-05 R= 5.40D+00 TightC=F SS= 1.41D+00 RLast= 2.23D-01 DXNew= 4.0363D+00 6.7033D-01 Trust test= 5.40D+00 RLast= 2.23D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00074 0.00467 0.00746 0.00763 0.01356 Eigenvalues --- 0.02121 0.02224 0.02869 0.03241 0.03629 Eigenvalues --- 0.03888 0.04396 0.04537 0.05018 0.05175 Eigenvalues --- 0.05247 0.05293 0.05816 0.06660 0.07076 Eigenvalues --- 0.07327 0.07804 0.07895 0.07943 0.07979 Eigenvalues --- 0.08367 0.08649 0.08955 0.09396 0.10064 Eigenvalues --- 0.10951 0.12030 0.12552 0.15965 0.16043 Eigenvalues --- 0.16098 0.18925 0.23576 0.24937 0.26080 Eigenvalues --- 0.27032 0.27267 0.27481 0.28502 0.28925 Eigenvalues --- 0.30105 0.30818 0.31453 0.31479 0.31566 Eigenvalues --- 0.31579 0.31582 0.31592 0.31604 0.31711 Eigenvalues --- 0.31894 0.32627 0.35964 0.36951 0.43722 Eigenvalues --- 0.47244 0.51181 0.61475 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-4.34337640D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.83332 2.16518 -2.68882 -0.02777 0.71809 Iteration 1 RMS(Cart)= 0.04732767 RMS(Int)= 0.00266922 Iteration 2 RMS(Cart)= 0.00326484 RMS(Int)= 0.00074695 Iteration 3 RMS(Cart)= 0.00000513 RMS(Int)= 0.00074694 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00074694 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86644 0.00063 0.00305 -0.00128 0.00158 2.86802 R2 2.53549 0.00041 -0.00062 0.00105 0.00012 2.53560 R3 2.03709 0.00015 -0.00032 0.00020 -0.00011 2.03698 R4 2.93437 0.00030 0.00707 -0.00423 0.00264 2.93701 R5 2.09237 -0.00001 -0.00177 0.00060 -0.00118 2.09119 R6 2.93226 -0.00030 -0.00246 -0.00062 -0.00300 2.92926 R7 2.86700 0.00054 0.00145 0.00001 0.00138 2.86837 R8 2.93513 -0.00009 0.00295 -0.00194 0.00118 2.93631 R9 2.09256 -0.00002 -0.00059 0.00009 -0.00049 2.09207 R10 2.93003 0.00022 0.00216 -0.00293 -0.00061 2.92943 R11 2.03693 0.00018 0.00083 -0.00023 0.00060 2.03753 R12 2.09137 0.00000 -0.00129 0.00105 -0.00024 2.09113 R13 2.94126 0.00002 -0.00309 0.00331 0.00013 2.94139 R14 2.73006 -0.00084 0.00384 -0.00242 0.00088 2.73094 R15 2.09014 0.00023 0.00292 -0.00056 0.00236 2.09251 R16 2.73386 -0.00154 -0.00561 0.00155 -0.00355 2.73030 R17 2.08920 -0.00026 -0.00171 -0.00111 -0.00282 2.08638 R18 2.08386 0.00035 0.00151 0.00006 0.00158 2.08544 R19 2.91737 0.00020 0.00344 -0.00333 0.00047 2.91784 R20 2.08792 0.00000 -0.00137 -0.00071 -0.00208 2.08584 R21 2.08478 0.00012 0.00163 -0.00012 0.00152 2.08630 R22 2.07669 0.00026 0.00297 -0.00183 0.00114 2.07782 R23 2.07947 0.00001 0.00790 -0.00358 0.00433 2.08380 R24 2.71777 -0.00007 0.00463 0.00025 0.00483 2.72260 R25 2.71029 0.00159 0.00174 -0.00003 0.00186 2.71216 A1 1.99980 -0.00012 -0.00046 -0.00041 -0.00074 1.99907 A2 2.07925 0.00017 0.00091 -0.00037 0.00058 2.07983 A3 2.20406 -0.00005 -0.00062 0.00070 0.00013 2.20419 A4 1.84609 0.00015 -0.00495 -0.00176 -0.00663 1.83946 A5 1.97411 -0.00003 0.00361 -0.00109 0.00234 1.97644 A6 1.87422 0.00017 0.00123 -0.00029 0.00117 1.87539 A7 1.92673 0.00020 0.00159 -0.00073 0.00105 1.92777 A8 1.90621 -0.00041 0.00236 0.00285 0.00473 1.91094 A9 1.93320 -0.00008 -0.00392 0.00107 -0.00260 1.93060 A10 1.84839 0.00011 -0.00641 0.00284 -0.00328 1.84510 A11 1.97335 -0.00006 -0.00070 0.00057 -0.00033 1.97302 A12 1.87295 0.00019 0.00401 -0.00474 -0.00072 1.87223 A13 1.92907 -0.00005 0.00041 -0.00026 0.00011 1.92919 A14 1.90560 -0.00041 0.00192 0.00237 0.00400 1.90961 A15 1.93126 0.00020 0.00068 -0.00066 0.00025 1.93151 A16 1.99980 -0.00001 0.00138 -0.00060 0.00085 2.00065 A17 2.20417 -0.00009 -0.00065 0.00048 -0.00033 2.20384 A18 2.07897 0.00011 -0.00074 0.00041 -0.00049 2.07848 A19 1.95294 0.00017 -0.00376 -0.00082 -0.00412 1.94881 A20 1.91432 0.00001 0.00143 -0.00084 0.00079 1.91511 A21 1.94010 -0.00041 0.01023 0.00834 0.01787 1.95797 A22 1.98965 -0.00006 0.00663 0.00060 0.00651 1.99616 A23 1.82076 0.00002 -0.00979 -0.00332 -0.01314 1.80762 A24 1.84110 0.00026 -0.00493 -0.00376 -0.00775 1.83334 A25 1.91516 0.00015 0.00002 -0.00027 -0.00077 1.91439 A26 1.95358 0.00008 -0.00625 0.00184 -0.00379 1.94979 A27 1.94372 -0.00053 0.01298 0.00423 0.01679 1.96050 A28 1.99457 -0.00023 0.00395 -0.00130 0.00249 1.99706 A29 1.83637 0.00045 -0.00396 -0.00161 -0.00420 1.83217 A30 1.81498 0.00007 -0.00633 -0.00296 -0.00995 1.80503 A31 1.90525 0.00003 0.00247 0.00182 0.00427 1.90951 A32 1.91247 0.00007 -0.00061 -0.00107 -0.00164 1.91083 A33 1.91907 -0.00005 -0.00037 0.00021 -0.00030 1.91878 A34 1.85967 0.00002 -0.00221 -0.00024 -0.00244 1.85723 A35 1.93631 -0.00005 0.00245 0.00049 0.00303 1.93934 A36 1.93005 -0.00002 -0.00167 -0.00121 -0.00295 1.92711 A37 1.91995 0.00019 0.00058 0.00076 0.00114 1.92109 A38 1.90610 -0.00010 0.00144 0.00084 0.00233 1.90844 A39 1.91093 -0.00003 -0.00296 0.00195 -0.00098 1.90995 A40 1.93525 -0.00002 0.00401 -0.00089 0.00317 1.93842 A41 1.92979 -0.00009 -0.00245 -0.00079 -0.00318 1.92661 A42 1.86079 0.00005 -0.00068 -0.00189 -0.00259 1.85820 A43 2.00847 0.00033 0.00718 -0.00033 0.00675 2.01522 A44 1.90414 0.00011 0.00264 0.01152 0.01407 1.91821 A45 1.91178 -0.00018 0.00708 0.00363 0.00983 1.92161 A46 1.87870 -0.00041 -0.00203 -0.00353 -0.00671 1.87199 A47 1.87405 0.00011 0.00207 -0.00516 -0.00379 1.87026 A48 1.88271 0.00002 -0.02058 -0.00704 -0.02323 1.85949 A49 1.91695 -0.00028 -0.01830 -0.00297 -0.01815 1.89880 A50 1.91984 -0.00054 -0.01483 -0.00624 -0.01600 1.90384 D1 -1.03797 0.00033 0.01446 -0.01286 0.00200 -1.03597 D2 3.13433 0.00000 0.01366 -0.01014 0.00377 3.13810 D3 0.99606 0.00001 0.01528 -0.01059 0.00473 1.00079 D4 2.11594 0.00031 0.01066 -0.00658 0.00428 2.12021 D5 0.00505 -0.00002 0.00986 -0.00386 0.00604 0.01110 D6 -2.13321 -0.00001 0.01147 -0.00431 0.00700 -2.12621 D7 0.01217 -0.00022 -0.02693 0.01680 -0.01007 0.00209 D8 -3.10508 -0.00024 -0.01412 0.00276 -0.01149 -3.11657 D9 3.14041 -0.00020 -0.02266 0.00999 -0.01253 3.12788 D10 0.02316 -0.00022 -0.00985 -0.00405 -0.01395 0.00921 D11 -1.25221 -0.00009 0.00524 0.00138 0.00688 -1.24533 D12 0.97375 -0.00004 0.01228 0.00090 0.01294 0.98669 D13 3.00299 0.00004 0.01316 0.00071 0.01455 3.01753 D14 0.88914 0.00008 0.00743 -0.00146 0.00619 0.89533 D15 3.11510 0.00013 0.01448 -0.00194 0.01225 3.12735 D16 -1.13885 0.00021 0.01535 -0.00213 0.01385 -1.12500 D17 3.01871 -0.00017 0.00511 0.00127 0.00673 3.02544 D18 -1.03851 -0.00012 0.01216 0.00079 0.01280 -1.02572 D19 0.99072 -0.00003 0.01303 0.00060 0.01440 1.00512 D20 -0.95837 0.00006 0.01019 -0.00248 0.00772 -0.95065 D21 -3.08608 0.00003 0.00397 -0.00241 0.00153 -3.08455 D22 1.16567 0.00004 0.00565 -0.00172 0.00387 1.16954 D23 1.03574 0.00012 0.00614 -0.00327 0.00293 1.03867 D24 -1.09196 0.00009 -0.00008 -0.00320 -0.00326 -1.09522 D25 -3.12340 0.00010 0.00160 -0.00251 -0.00092 -3.12432 D26 -3.12178 0.00004 0.00722 -0.00161 0.00569 -3.11610 D27 1.03370 0.00001 0.00099 -0.00154 -0.00050 1.03320 D28 -0.99774 0.00002 0.00268 -0.00085 0.00184 -0.99590 D29 1.02107 0.00003 0.02080 -0.01172 0.00883 1.02990 D30 -2.14299 0.00004 0.00905 0.00124 0.01014 -2.13284 D31 3.13594 0.00000 0.01654 -0.00980 0.00658 -3.14066 D32 -0.02811 0.00002 0.00479 0.00316 0.00789 -0.02022 D33 -1.01280 0.00035 0.01983 -0.01359 0.00618 -1.00662 D34 2.10633 0.00037 0.00808 -0.00063 0.00749 2.11382 D35 -0.97683 0.00005 0.00670 -0.00009 0.00689 -0.96994 D36 1.25678 -0.00008 0.00740 -0.00061 0.00668 1.26346 D37 -3.00292 -0.00028 0.00397 -0.00045 0.00252 -3.00040 D38 -3.12006 0.00008 0.01135 -0.00242 0.00929 -3.11077 D39 -0.88645 -0.00005 0.01205 -0.00294 0.00908 -0.87737 D40 1.13704 -0.00025 0.00863 -0.00278 0.00492 1.14195 D41 1.03486 0.00013 0.00901 -0.00299 0.00626 1.04112 D42 -3.01471 0.00000 0.00971 -0.00351 0.00605 -3.00866 D43 -0.99122 -0.00020 0.00629 -0.00335 0.00189 -0.98934 D44 3.08026 -0.00017 0.00987 0.00319 0.01314 3.09340 D45 -1.17245 -0.00008 0.00829 0.00334 0.01171 -1.16075 D46 0.95235 -0.00009 0.00553 0.00128 0.00680 0.95916 D47 1.08442 -0.00019 0.01431 0.00116 0.01536 1.09978 D48 3.11490 -0.00010 0.01274 0.00130 0.01393 3.12882 D49 -1.04348 -0.00011 0.00998 -0.00075 0.00902 -1.03446 D50 -1.04252 0.00001 0.01213 0.00035 0.01240 -1.03012 D51 0.98795 0.00010 0.01055 0.00049 0.01097 0.99892 D52 3.11276 0.00009 0.00779 -0.00157 0.00607 3.11883 D53 0.00438 -0.00004 -0.01758 0.00272 -0.01487 -0.01049 D54 -2.20628 -0.00009 -0.01260 0.00148 -0.01108 -2.21737 D55 2.09724 -0.00033 -0.00451 0.00667 0.00220 2.09944 D56 2.20967 0.00015 -0.01634 0.00140 -0.01471 2.19496 D57 -0.00099 0.00010 -0.01137 0.00016 -0.01092 -0.01192 D58 -1.98065 -0.00015 -0.00327 0.00535 0.00236 -1.97829 D59 -2.08647 0.00029 -0.02771 -0.00457 -0.03201 -2.11848 D60 1.98605 0.00024 -0.02274 -0.00581 -0.02822 1.95783 D61 0.00639 0.00000 -0.01464 -0.00063 -0.01494 -0.00855 D62 -1.94554 0.00031 0.06821 0.05108 0.12097 -1.82457 D63 2.22991 0.00032 0.07309 0.04966 0.12454 2.35445 D64 0.12821 0.00026 0.07264 0.05226 0.12673 0.25494 D65 1.93452 0.00001 -0.04646 -0.05034 -0.09741 1.83710 D66 -0.13932 -0.00016 -0.05078 -0.05128 -0.10285 -0.24217 D67 -2.24175 -0.00013 -0.05101 -0.04772 -0.09927 -2.34102 D68 0.00629 -0.00004 -0.01564 0.00375 -0.01194 -0.00566 D69 2.11657 -0.00005 -0.01090 0.00473 -0.00617 2.11040 D70 -2.10648 -0.00006 -0.01074 0.00132 -0.00940 -2.11588 D71 -2.10303 -0.00001 -0.02003 0.00101 -0.01909 -2.12212 D72 0.00725 -0.00003 -0.01528 0.00199 -0.01331 -0.00606 D73 2.06738 -0.00003 -0.01512 -0.00142 -0.01655 2.05084 D74 2.12058 0.00000 -0.01780 0.00176 -0.01609 2.10448 D75 -2.05232 -0.00001 -0.01305 0.00274 -0.01032 -2.06264 D76 0.00781 -0.00002 -0.01289 -0.00066 -0.01355 -0.00574 D77 1.85755 -0.00047 -0.10914 -0.07883 -0.18713 1.67041 D78 -2.23516 -0.00026 -0.09978 -0.07420 -0.17415 -2.40931 D79 -0.21789 -0.00034 -0.10960 -0.08558 -0.19323 -0.41111 D80 -1.84794 0.00028 0.10126 0.07305 0.17470 -1.67324 D81 2.24294 -0.00009 0.08708 0.07456 0.16250 2.40544 D82 0.22261 0.00032 0.09953 0.08483 0.18346 0.40607 Item Value Threshold Converged? Maximum Force 0.001595 0.000450 NO RMS Force 0.000273 0.000300 YES Maximum Displacement 0.267379 0.001800 NO RMS Displacement 0.047981 0.001200 NO Predicted change in Energy=-2.579046D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.684352 0.273190 0.128279 2 6 0 -1.194340 0.129747 -0.122077 3 6 0 -2.046388 2.589724 -0.040570 4 6 0 -3.122638 1.540631 0.171662 5 1 0 -3.281655 -0.613495 0.265893 6 1 0 -4.135625 1.859228 0.358473 7 6 0 -0.937742 0.819479 -1.491005 8 1 0 -1.348359 0.226671 -2.330343 9 6 0 -1.438674 2.292281 -1.439352 10 1 0 -2.134460 2.568114 -2.255396 11 1 0 -2.436146 3.625074 0.001306 12 1 0 -0.855649 -0.923386 -0.150176 13 6 0 -0.965839 2.367419 1.048497 14 1 0 -0.138760 3.082730 0.896083 15 1 0 -1.392500 2.591061 2.041373 16 6 0 -0.457755 0.910284 0.996408 17 1 0 0.629797 0.875763 0.811019 18 1 0 -0.626029 0.409422 1.965781 19 6 0 0.902105 2.272177 -1.592663 20 1 0 1.338288 2.378075 -0.588915 21 1 0 1.570071 2.534378 -2.429929 22 8 0 0.471039 0.913055 -1.799290 23 8 0 -0.268183 3.094502 -1.711163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517692 0.000000 3 C 2.408700 2.604633 0.000000 4 C 1.341783 2.407324 1.517877 0.000000 5 H 1.077924 2.249403 3.446798 2.162041 0.000000 6 H 2.162105 3.445749 2.248949 1.078214 2.617669 7 C 2.443595 1.554200 2.542956 2.838713 3.260987 8 H 2.798547 2.215752 3.363677 3.336853 3.344243 9 C 2.843572 2.543907 1.553827 2.448689 3.840309 10 H 3.354245 3.373501 2.216681 2.814752 4.218482 11 H 3.363458 3.711416 1.107075 2.201180 4.330168 12 H 2.203063 1.106613 3.711040 3.363658 2.480857 13 C 2.861098 2.535672 1.550185 2.470668 3.855038 14 H 3.868213 3.297121 2.181610 3.436042 4.892546 15 H 3.271289 3.282963 2.182214 2.755467 4.121942 16 C 2.473311 1.550097 2.533692 2.859920 3.290891 17 H 3.436977 2.180524 3.290112 3.864142 4.220724 18 H 2.762547 2.181822 3.285816 3.275905 3.314864 19 C 4.451995 3.338819 3.347154 4.454948 5.411579 20 H 4.596361 3.418643 3.435333 4.602135 5.569925 21 H 5.455044 4.330173 4.334844 5.456860 6.380894 22 O 3.752524 2.490001 3.498822 4.146446 4.547312 23 O 4.145023 3.488944 2.491524 3.755989 5.170977 6 7 8 9 10 6 H 0.000000 7 C 3.837721 0.000000 8 H 4.202836 1.106579 0.000000 9 C 3.270054 1.556517 2.251392 0.000000 10 H 3.367416 2.252588 2.471017 1.107308 0.000000 11 H 2.476693 3.513342 4.262513 2.201541 2.510156 12 H 4.331271 2.200487 2.513668 3.513176 4.272924 13 C 3.283586 2.974219 4.018170 2.533498 3.510223 14 H 4.214370 3.385095 4.475492 2.787264 3.765564 15 H 3.300373 3.977813 4.970331 3.493829 4.360419 16 C 3.851517 2.534927 3.511093 2.967329 4.016711 17 H 4.886845 2.785617 3.768631 3.368867 4.461846 18 H 4.123426 3.494951 4.360258 3.974982 4.975304 19 C 5.418135 2.346424 3.129354 2.345880 3.122102 20 H 5.579469 2.902292 3.857355 2.905533 3.856586 21 H 6.386390 3.179872 3.721916 3.176854 3.708794 22 O 5.174219 1.445151 2.015775 2.383028 3.120237 23 O 4.557017 2.381703 3.126439 1.444814 2.014016 11 12 13 14 15 11 H 0.000000 12 H 4.817614 0.000000 13 C 2.200024 3.504049 0.000000 14 H 2.524430 4.202089 1.104065 0.000000 15 H 2.514011 4.176414 1.103566 1.767850 0.000000 16 C 3.503475 2.198936 1.544055 2.198032 2.188769 17 H 4.196946 2.523367 2.197155 2.338508 2.923304 18 H 4.180443 2.511250 2.188752 2.920319 2.313599 19 C 3.938907 3.922001 3.236358 2.816781 4.309654 20 H 4.018671 3.988170 2.826700 2.209848 3.797497 21 H 4.811475 4.799742 4.307919 3.779305 5.364008 22 O 4.364507 2.802177 3.505665 3.513457 4.586848 23 O 2.813205 4.350313 2.937873 2.610483 3.949565 16 17 18 19 20 16 C 0.000000 17 H 1.103780 0.000000 18 H 1.104022 1.768630 0.000000 19 C 3.226029 2.793173 4.297393 0.000000 20 H 2.809525 2.172261 3.776323 1.099537 0.000000 21 H 4.299947 3.760168 5.353556 1.102697 1.862119 22 O 2.945945 2.615398 3.953855 1.440738 2.088878 23 O 3.483918 3.477151 4.567016 1.435213 2.086494 21 22 23 21 H 0.000000 22 O 2.057733 0.000000 23 O 2.051717 2.304979 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 2.015062 0.686609 -0.649084 2 6 0 0.784292 1.303489 -0.010296 3 6 0 0.794797 -1.300866 -0.046814 4 6 0 2.020772 -0.655051 -0.666377 5 1 0 2.791369 1.332825 -1.025477 6 1 0 2.806430 -1.284664 -1.052221 7 6 0 -0.418453 0.785674 -0.847439 8 1 0 -0.448426 1.251495 -1.850748 9 6 0 -0.417369 -0.770778 -0.861700 10 1 0 -0.458720 -1.219399 -1.873214 11 1 0 0.827175 -2.407130 -0.074144 12 1 0 0.803471 2.409920 -0.004310 13 6 0 0.695446 -0.792341 1.414215 14 1 0 -0.215210 -1.202904 1.884432 15 1 0 1.548869 -1.178980 1.997342 16 6 0 0.684398 0.751537 1.434755 17 1 0 -0.234896 1.135381 1.910037 18 1 0 1.529429 1.134257 2.033347 19 6 0 -2.263889 -0.005845 0.366468 20 1 0 -2.020330 -0.008635 1.438686 21 1 0 -3.339742 -0.009722 0.124671 22 8 0 -1.688237 1.154536 -0.264300 23 8 0 -1.681732 -1.150411 -0.274544 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9919567 1.1876178 1.0871485 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 389.3883827155 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\ps4615\Desktop\TS comp lab\Exercise 2 - exo - real\start from product\product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 -0.005459 -0.000772 -0.001598 Ang= -0.66 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = -0.113514704738 A.U. after 13 cycles NFock= 12 Conv=0.40D-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 0.000091077 -0.000290879 0.000411863 2 6 -0.000165582 0.000322631 -0.000830862 3 6 0.000110154 0.000113154 -0.000207959 4 6 -0.000266441 0.000331124 0.000365989 5 1 -0.000118171 -0.000065331 0.000081739 6 1 -0.000102126 -0.000094378 -0.000302426 7 6 0.001095660 -0.001447978 -0.000623179 8 1 -0.000330620 0.000143099 -0.000147514 9 6 -0.000862366 0.001181169 -0.000586546 10 1 -0.000178628 -0.000534692 0.000156152 11 1 0.000098927 0.000089807 -0.000092329 12 1 -0.000020350 -0.000264179 -0.000009361 13 6 -0.000233663 -0.000142891 0.000184856 14 1 0.000242740 0.000083629 -0.000141486 15 1 -0.000080184 0.000133445 0.000173256 16 6 -0.000475804 -0.000224817 0.000572109 17 1 0.000434164 0.000021546 -0.000044807 18 1 0.000099199 -0.000059859 -0.000006018 19 6 0.003130885 -0.000858732 -0.002761090 20 1 -0.000152966 -0.000108429 -0.000321998 21 1 -0.000944815 -0.000633846 0.001183880 22 8 -0.000043607 0.001080628 0.001609618 23 8 -0.001327483 0.001225779 0.001336114 ------------------------------------------------------------------- Cartesian Forces: Max 0.003130885 RMS 0.000754008 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001967548 RMS 0.000292186 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 20 DE= -3.01D-06 DEPred=-2.58D-04 R= 1.17D-02 Trust test= 1.17D-02 RLast= 5.30D-01 DXMaxT set to 1.20D+00 ITU= -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00355 0.00471 0.00739 0.00758 0.01342 Eigenvalues --- 0.02116 0.02197 0.02823 0.03239 0.03584 Eigenvalues --- 0.03817 0.04392 0.04533 0.05021 0.05175 Eigenvalues --- 0.05259 0.05294 0.05802 0.06543 0.06926 Eigenvalues --- 0.07331 0.07804 0.07879 0.07936 0.07984 Eigenvalues --- 0.08406 0.08560 0.08911 0.09387 0.09994 Eigenvalues --- 0.10834 0.12035 0.12555 0.15973 0.16011 Eigenvalues --- 0.16136 0.18819 0.23689 0.24747 0.26055 Eigenvalues --- 0.26958 0.27191 0.27277 0.28278 0.28575 Eigenvalues --- 0.30074 0.30670 0.31425 0.31474 0.31568 Eigenvalues --- 0.31579 0.31584 0.31588 0.31601 0.31675 Eigenvalues --- 0.31910 0.32574 0.35614 0.36873 0.44307 Eigenvalues --- 0.44959 0.51437 0.61441 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-4.52521537D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.40767 0.12308 0.11677 -0.02645 0.37892 Iteration 1 RMS(Cart)= 0.05507982 RMS(Int)= 0.01224652 Iteration 2 RMS(Cart)= 0.01631980 RMS(Int)= 0.00194468 Iteration 3 RMS(Cart)= 0.00035801 RMS(Int)= 0.00191937 Iteration 4 RMS(Cart)= 0.00000020 RMS(Int)= 0.00191937 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86802 0.00023 -0.00131 0.00089 -0.00084 2.86719 R2 2.53560 0.00036 0.00074 -0.00038 -0.00066 2.53494 R3 2.03698 0.00013 0.00098 -0.00027 0.00071 2.03769 R4 2.93701 0.00015 -0.00119 0.00035 -0.00061 2.93640 R5 2.09119 0.00025 0.00062 0.00016 0.00079 2.09198 R6 2.92926 0.00036 0.00268 -0.00073 0.00207 2.93133 R7 2.86837 0.00025 -0.00105 0.00029 -0.00120 2.86717 R8 2.93631 0.00000 0.00066 -0.00070 0.00018 2.93649 R9 2.09207 0.00005 -0.00042 0.00025 -0.00017 2.09190 R10 2.92943 0.00021 0.00129 0.00033 0.00175 2.93117 R11 2.03753 0.00002 0.00018 -0.00014 0.00004 2.03757 R12 2.09113 0.00016 -0.00073 0.00002 -0.00072 2.09042 R13 2.94139 0.00092 0.00215 -0.00020 0.00198 2.94337 R14 2.73094 0.00006 0.00024 0.00038 0.00071 2.73165 R15 2.09251 -0.00014 -0.00189 0.00007 -0.00182 2.09069 R16 2.73030 0.00045 0.00163 -0.00086 0.00034 2.73064 R17 2.08638 0.00026 0.00269 -0.00011 0.00258 2.08896 R18 2.08544 0.00021 -0.00079 0.00018 -0.00061 2.08482 R19 2.91784 0.00030 -0.00034 0.00025 0.00027 2.91811 R20 2.08584 0.00043 0.00304 0.00008 0.00312 2.08896 R21 2.08630 0.00001 -0.00149 -0.00004 -0.00152 2.08478 R22 2.07782 -0.00037 0.00068 -0.00109 -0.00042 2.07741 R23 2.08380 -0.00162 -0.00779 0.00109 -0.00669 2.07710 R24 2.72260 -0.00066 -0.00525 0.00005 -0.00451 2.71809 R25 2.71216 0.00197 0.00479 0.00188 0.00701 2.71917 A1 1.99907 0.00002 0.00184 -0.00043 0.00157 2.00063 A2 2.07983 0.00006 0.00000 0.00012 0.00005 2.07987 A3 2.20419 -0.00008 -0.00179 0.00022 -0.00163 2.20255 A4 1.83946 0.00017 0.00896 -0.00036 0.00924 1.84869 A5 1.97644 0.00000 -0.00155 0.00006 -0.00195 1.97449 A6 1.87539 -0.00025 -0.00049 -0.00036 -0.00084 1.87455 A7 1.92777 -0.00009 -0.00003 0.00080 0.00063 1.92840 A8 1.91094 0.00018 -0.00935 0.00100 -0.00875 1.90219 A9 1.93060 0.00001 0.00224 -0.00107 0.00155 1.93215 A10 1.84510 0.00005 0.00110 -0.00035 0.00138 1.84648 A11 1.97302 0.00005 0.00313 -0.00076 0.00190 1.97492 A12 1.87223 -0.00017 0.00336 0.00038 0.00377 1.87601 A13 1.92919 -0.00016 -0.00069 -0.00051 -0.00133 1.92786 A14 1.90961 0.00018 -0.00673 0.00053 -0.00660 1.90301 A15 1.93151 0.00005 -0.00041 0.00072 0.00068 1.93219 A16 2.00065 -0.00002 -0.00062 0.00012 -0.00037 2.00028 A17 2.20384 -0.00009 -0.00129 0.00020 -0.00115 2.20268 A18 2.07848 0.00011 0.00195 -0.00024 0.00164 2.08012 A19 1.94881 0.00000 0.00593 -0.00023 0.00621 1.95502 A20 1.91511 -0.00018 -0.00033 0.00015 -0.00025 1.91486 A21 1.95797 0.00017 -0.02333 0.00013 -0.02576 1.93221 A22 1.99616 -0.00004 -0.00681 0.00095 -0.00663 1.98952 A23 1.80762 0.00013 0.01957 -0.00036 0.01841 1.82602 A24 1.83334 -0.00006 0.00438 -0.00068 0.00745 1.84079 A25 1.91439 0.00003 0.00063 -0.00031 0.00020 1.91459 A26 1.94979 -0.00009 0.00308 -0.00040 0.00315 1.95294 A27 1.96050 0.00014 -0.02358 0.00043 -0.02534 1.93516 A28 1.99706 -0.00002 -0.00590 -0.00047 -0.00696 1.99010 A29 1.83217 -0.00020 0.00326 0.00190 0.00858 1.84076 A30 1.80503 0.00014 0.02203 -0.00100 0.02013 1.82516 A31 1.90951 0.00001 -0.00588 0.00044 -0.00537 1.90414 A32 1.91083 -0.00006 0.00229 0.00015 0.00250 1.91334 A33 1.91878 0.00004 0.00184 -0.00024 0.00143 1.92021 A34 1.85723 0.00003 0.00393 0.00034 0.00424 1.86146 A35 1.93934 -0.00011 -0.00624 -0.00044 -0.00640 1.93294 A36 1.92711 0.00009 0.00401 -0.00023 0.00363 1.93073 A37 1.92109 -0.00002 -0.00116 -0.00007 -0.00141 1.91968 A38 1.90844 0.00000 -0.00402 0.00003 -0.00392 1.90452 A39 1.90995 0.00003 0.00258 0.00023 0.00288 1.91283 A40 1.93842 -0.00006 -0.00556 -0.00003 -0.00530 1.93312 A41 1.92661 0.00008 0.00442 -0.00017 0.00409 1.93070 A42 1.85820 -0.00003 0.00383 0.00002 0.00380 1.86200 A43 2.01522 0.00004 0.00155 -0.00002 0.00163 2.01685 A44 1.91821 -0.00026 -0.01583 -0.00128 -0.01945 1.89876 A45 1.92161 -0.00013 -0.01976 0.00033 -0.02187 1.89974 A46 1.87199 0.00017 0.01015 0.00081 0.00849 1.88048 A47 1.87026 0.00057 0.01108 -0.00058 0.00807 1.87833 A48 1.85949 -0.00041 0.01447 0.00084 0.02635 1.88584 A49 1.89880 0.00087 0.01122 0.00046 0.02535 1.92415 A50 1.90384 0.00011 0.00854 -0.00082 0.02018 1.92402 D1 -1.03597 0.00004 0.00615 0.00301 0.00945 -1.02652 D2 3.13810 0.00004 0.00107 0.00224 0.00365 -3.14144 D3 1.00079 0.00021 -0.00043 0.00381 0.00354 1.00433 D4 2.12021 -0.00005 0.00129 0.00950 0.01090 2.13112 D5 0.01110 -0.00005 -0.00379 0.00873 0.00510 0.01619 D6 -2.12621 0.00011 -0.00529 0.01030 0.00499 -2.12122 D7 0.00209 -0.00009 0.00058 -0.00521 -0.00463 -0.00253 D8 -3.11657 -0.00020 -0.00188 -0.00995 -0.01203 -3.12861 D9 3.12788 0.00001 0.00585 -0.01224 -0.00618 3.12170 D10 0.00921 -0.00010 0.00338 -0.01698 -0.01358 -0.00437 D11 -1.24533 0.00007 -0.01229 0.00135 -0.01075 -1.25608 D12 0.98669 -0.00012 -0.01701 0.00254 -0.01496 0.97173 D13 3.01753 -0.00020 -0.02548 0.00187 -0.02124 2.99629 D14 0.89533 0.00012 -0.00856 0.00165 -0.00699 0.88834 D15 3.12735 -0.00007 -0.01328 0.00284 -0.01120 3.11615 D16 -1.12500 -0.00015 -0.02174 0.00217 -0.01748 -1.14247 D17 3.02544 0.00019 -0.01189 0.00149 -0.01041 3.01504 D18 -1.02572 0.00000 -0.01661 0.00268 -0.01462 -1.04034 D19 1.00512 -0.00008 -0.02507 0.00201 -0.02090 0.98422 D20 -0.95065 -0.00018 -0.00447 0.00077 -0.00365 -0.95430 D21 -3.08455 -0.00009 0.00573 0.00083 0.00637 -3.07818 D22 1.16954 -0.00007 0.00197 0.00066 0.00240 1.17194 D23 1.03867 -0.00002 0.00109 0.00066 0.00235 1.04102 D24 -1.09522 0.00006 0.01129 0.00072 0.01237 -1.08285 D25 -3.12432 0.00009 0.00752 0.00055 0.00840 -3.11592 D26 -3.11610 -0.00001 -0.00365 0.00162 -0.00164 -3.11774 D27 1.03320 0.00007 0.00655 0.00168 0.00837 1.04157 D28 -0.99590 0.00010 0.00278 0.00151 0.00440 -0.99150 D29 1.02990 0.00008 -0.00217 0.00386 0.00140 1.03130 D30 -2.13284 0.00017 0.00006 0.00824 0.00821 -2.12463 D31 -3.14066 -0.00006 -0.00044 0.00256 0.00180 -3.13886 D32 -0.02022 0.00004 0.00179 0.00694 0.00860 -0.01161 D33 -1.00662 -0.00007 0.00345 0.00325 0.00653 -1.00009 D34 2.11382 0.00002 0.00568 0.00763 0.01334 2.12716 D35 -0.96994 -0.00007 -0.00901 0.00164 -0.00696 -0.97690 D36 1.26346 -0.00014 -0.01393 0.00047 -0.01359 1.24987 D37 -3.00040 0.00006 0.00041 -0.00077 -0.00258 -3.00298 D38 -3.11077 -0.00008 -0.01310 0.00308 -0.00937 -3.12014 D39 -0.87737 -0.00015 -0.01802 0.00191 -0.01599 -0.89336 D40 1.14195 0.00006 -0.00368 0.00067 -0.00499 1.13697 D41 1.04112 -0.00016 -0.00775 0.00216 -0.00501 1.03611 D42 -3.00866 -0.00023 -0.01267 0.00099 -0.01163 -3.02030 D43 -0.98934 -0.00002 0.00167 -0.00025 -0.00063 -0.98997 D44 3.09340 -0.00001 -0.01873 0.00093 -0.01760 3.07580 D45 -1.16075 -0.00001 -0.01606 0.00168 -0.01414 -1.17489 D46 0.95916 0.00009 -0.00839 0.00133 -0.00710 0.95206 D47 1.09978 -0.00007 -0.01839 0.00087 -0.01789 1.08189 D48 3.12882 -0.00007 -0.01572 0.00162 -0.01443 3.11439 D49 -1.03446 0.00003 -0.00806 0.00128 -0.00739 -1.04185 D50 -1.03012 -0.00002 -0.01285 0.00068 -0.01229 -1.04241 D51 0.99892 -0.00002 -0.01018 0.00143 -0.00884 0.99008 D52 3.11883 0.00008 -0.00252 0.00109 -0.00180 3.11703 D53 -0.01049 0.00012 0.01714 -0.00377 0.01342 0.00292 D54 -2.21737 0.00022 0.01703 -0.00260 0.01442 -2.20295 D55 2.09944 0.00019 -0.00852 -0.00233 -0.01157 2.08787 D56 2.19496 -0.00007 0.01955 -0.00322 0.01639 2.21135 D57 -0.01192 0.00004 0.01945 -0.00205 0.01740 0.00548 D58 -1.97829 0.00001 -0.00611 -0.00178 -0.00859 -1.98688 D59 -2.11848 0.00004 0.04236 -0.00360 0.03978 -2.07870 D60 1.95783 0.00015 0.04226 -0.00244 0.04078 1.99861 D61 -0.00855 0.00012 0.01671 -0.00216 0.01479 0.00625 D62 -1.82457 -0.00011 -0.17330 -0.00008 -0.17345 -1.99803 D63 2.35445 -0.00028 -0.17973 0.00035 -0.17850 2.17595 D64 0.25494 -0.00027 -0.18322 -0.00025 -0.18290 0.07204 D65 1.83710 0.00039 0.14632 0.00516 0.15179 1.98890 D66 -0.24217 0.00039 0.15587 0.00413 0.15980 -0.08237 D67 -2.34102 0.00044 0.15070 0.00429 0.15451 -2.18651 D68 -0.00566 0.00006 0.00918 -0.00242 0.00678 0.00112 D69 2.11040 0.00000 -0.00022 -0.00244 -0.00254 2.10786 D70 -2.11588 -0.00002 0.00382 -0.00255 0.00143 -2.11445 D71 -2.12212 0.00009 0.01938 -0.00253 0.01675 -2.10538 D72 -0.00606 0.00003 0.00998 -0.00255 0.00742 0.00136 D73 2.05084 0.00001 0.01402 -0.00266 0.01140 2.06224 D74 2.10448 0.00007 0.01589 -0.00254 0.01321 2.11769 D75 -2.06264 0.00001 0.00649 -0.00256 0.00389 -2.05876 D76 -0.00574 -0.00001 0.01053 -0.00267 0.00786 0.00212 D77 1.67041 0.00012 0.26035 0.00284 0.26469 1.93511 D78 -2.40931 0.00011 0.25874 0.00253 0.25979 -2.14952 D79 -0.41111 0.00065 0.28400 0.00265 0.28638 -0.12473 D80 -1.67324 -0.00007 -0.25196 -0.00362 -0.25693 -1.93017 D81 2.40544 -0.00043 -0.24833 -0.00342 -0.25021 2.15523 D82 0.40607 -0.00069 -0.27297 -0.00448 -0.27703 0.12904 Item Value Threshold Converged? Maximum Force 0.001968 0.000450 NO RMS Force 0.000292 0.000300 YES Maximum Displacement 0.383347 0.001800 NO RMS Displacement 0.069768 0.001200 NO Predicted change in Energy=-1.459020D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.702532 0.270404 0.115213 2 6 0 -1.208990 0.122555 -0.107315 3 6 0 -2.055530 2.585264 -0.023604 4 6 0 -3.138745 1.538259 0.156548 5 1 0 -3.305660 -0.614888 0.238607 6 1 0 -4.156550 1.856741 0.315416 7 6 0 -0.907714 0.826509 -1.459429 8 1 0 -1.288091 0.247766 -2.322012 9 6 0 -1.416013 2.297980 -1.410388 10 1 0 -2.094454 2.568096 -2.241505 11 1 0 -2.441198 3.622088 0.017306 12 1 0 -0.876168 -0.932833 -0.137308 13 6 0 -0.992792 2.351406 1.081766 14 1 0 -0.155638 3.058019 0.933955 15 1 0 -1.428711 2.579769 2.069170 16 6 0 -0.491643 0.891610 1.032932 17 1 0 0.599925 0.857599 0.861746 18 1 0 -0.677318 0.384679 1.995029 19 6 0 0.934915 2.294687 -1.675243 20 1 0 1.540361 2.477114 -0.775993 21 1 0 1.435040 2.497486 -2.632787 22 8 0 0.517710 0.918185 -1.681503 23 8 0 -0.243999 3.117627 -1.616707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517250 0.000000 3 C 2.407583 2.605488 0.000000 4 C 1.341434 2.407861 1.517244 0.000000 5 H 1.078301 2.249336 3.445657 2.161166 0.000000 6 H 2.161183 3.445898 2.249437 1.078238 2.615122 7 C 2.451555 1.553877 2.544071 2.845254 3.272782 8 H 2.818017 2.219644 3.366828 3.351649 3.372169 9 C 2.844935 2.544275 1.553925 2.449545 3.843794 10 H 3.347128 3.364444 2.218309 2.811008 4.212999 11 H 3.363282 3.712223 1.106987 2.201886 4.329924 12 H 2.201625 1.107029 3.712253 3.363317 2.478877 13 C 2.861469 2.535435 1.551111 2.474338 3.854760 14 H 3.863652 3.287969 2.179451 3.436999 4.888394 15 H 3.282336 3.289872 2.184636 2.768949 4.132763 16 C 2.473082 1.551191 2.535838 2.862404 3.289252 17 H 3.436325 2.179802 3.289394 3.865004 4.220203 18 H 2.765549 2.184315 3.288909 3.281674 3.315469 19 C 4.531498 3.431164 3.428572 4.530160 5.487342 20 H 4.864767 3.681033 3.675352 4.862624 5.837277 21 H 5.443428 4.359955 4.358855 5.442428 6.356573 22 O 3.744031 2.468317 3.485591 4.139153 4.544810 23 O 4.141329 3.489975 2.470431 3.744114 5.171811 6 7 8 9 10 6 H 0.000000 7 C 3.842706 0.000000 8 H 4.215789 1.106200 0.000000 9 C 3.268583 1.557563 2.247398 0.000000 10 H 3.360969 2.247915 2.457769 1.106345 0.000000 11 H 2.479466 3.513913 4.264752 2.200586 2.516617 12 H 4.329848 2.200973 2.517226 3.514302 4.262437 13 C 3.292620 2.964831 4.012257 2.528399 3.507812 14 H 4.222908 3.357611 4.447617 2.768059 3.752676 15 H 3.322578 3.974465 4.973981 3.490973 4.361796 16 C 3.857182 2.527691 3.507779 2.966842 4.012673 17 H 4.890891 2.767995 3.751375 3.361740 4.451476 18 H 4.134382 3.490212 4.362182 3.975331 4.972304 19 C 5.484299 2.365883 3.090300 2.365803 3.093942 20 H 5.833595 3.030619 3.919223 3.028976 3.920189 21 H 6.353608 3.107641 3.545881 3.108467 3.551819 22 O 5.168876 1.445529 2.029934 2.390946 3.139938 23 O 4.542135 2.390497 3.134276 1.444993 2.028926 11 12 13 14 15 11 H 0.000000 12 H 4.818769 0.000000 13 C 2.201270 3.505134 0.000000 14 H 2.526302 4.194481 1.105431 0.000000 15 H 2.514300 4.184760 1.103241 1.771483 0.000000 16 C 3.505392 2.201343 1.544196 2.194545 2.191293 17 H 4.195701 2.526381 2.194679 2.327647 2.922175 18 H 4.183716 2.514406 2.191252 2.923145 2.321316 19 C 4.003106 4.007761 3.364576 2.929147 4.437187 20 H 4.218187 4.227915 3.143872 2.477456 4.113499 21 H 4.828348 4.830755 4.440002 3.945390 5.506019 22 O 4.353410 2.784547 3.459970 3.445709 4.540590 23 O 2.784271 4.358266 2.903367 2.552888 3.908775 16 17 18 19 20 16 C 0.000000 17 H 1.105433 0.000000 18 H 1.103215 1.771816 0.000000 19 C 3.367181 2.934920 4.440532 0.000000 20 H 3.148821 2.487858 4.120066 1.099316 0.000000 21 H 4.441672 3.949482 5.508421 1.099156 1.859891 22 O 2.896145 2.545298 3.902513 1.438352 2.072685 23 O 3.469448 3.458708 4.549880 1.438921 2.073885 21 22 23 21 H 0.000000 22 O 2.059279 0.000000 23 O 2.058195 2.328507 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 2.024957 0.664063 -0.673458 2 6 0 0.802692 1.302090 -0.040183 3 6 0 0.798966 -1.303341 -0.023286 4 6 0 2.022306 -0.677351 -0.666406 5 1 0 2.805007 1.297276 -1.064987 6 1 0 2.798013 -1.317816 -1.054580 7 6 0 -0.418179 0.774564 -0.843751 8 1 0 -0.472343 1.219245 -1.855187 9 6 0 -0.419088 -0.782979 -0.835843 10 1 0 -0.468243 -1.238490 -1.842865 11 1 0 0.822932 -2.410058 -0.028023 12 1 0 0.830477 2.408602 -0.059492 13 6 0 0.707198 -0.762969 1.427756 14 1 0 -0.214332 -1.149742 1.900159 15 1 0 1.553002 -1.149543 2.021320 16 6 0 0.710359 0.781193 1.418013 17 1 0 -0.208865 1.177860 1.886695 18 1 0 1.558995 1.171707 2.004870 19 6 0 -2.357653 0.002435 0.269649 20 1 0 -2.340881 0.004931 1.368834 21 1 0 -3.356384 0.002458 -0.189351 22 8 0 -1.656106 1.164084 -0.207069 23 8 0 -1.660984 -1.164415 -0.203224 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0028172 1.1780191 1.0719591 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 388.7429343303 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\ps4615\Desktop\TS comp lab\Exercise 2 - exo - real\start from product\product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999959 0.008789 0.001111 0.001779 Ang= 1.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = -0.113311014429 A.U. after 12 cycles NFock= 11 Conv=0.74D-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 -0.000010330 -0.000685663 -0.000198027 2 6 0.000191057 0.000116757 0.000108811 3 6 0.000259135 0.000043140 -0.000120291 4 6 -0.000363750 0.000530177 0.000012525 5 1 0.000025352 -0.000030498 -0.000046138 6 1 0.000010029 0.000053615 0.000135559 7 6 0.000961120 0.001746377 0.000528192 8 1 0.000166839 -0.000113031 0.000020035 9 6 0.001767068 -0.000862643 0.000307828 10 1 0.000121028 0.000140636 -0.000051870 11 1 0.000017251 0.000060088 0.000062269 12 1 0.000069103 -0.000005409 0.000001282 13 6 0.000181172 0.000049728 -0.000218434 14 1 -0.000049866 -0.000109170 -0.000079726 15 1 -0.000015347 -0.000013383 -0.000051658 16 6 0.000124235 0.000120011 -0.000206901 17 1 -0.000119115 0.000063556 -0.000083712 18 1 0.000030262 0.000008563 -0.000014688 19 6 -0.002305503 -0.000617389 0.002200213 20 1 -0.000061948 0.000006632 -0.000004210 21 1 0.000244302 0.000032385 -0.000259481 22 8 -0.000749698 -0.000283773 -0.001137716 23 8 -0.000492397 -0.000250704 -0.000903859 ------------------------------------------------------------------- Cartesian Forces: Max 0.002305503 RMS 0.000581513 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001658303 RMS 0.000314657 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 Swapping is turned off. Update second derivatives using D2CorX and points 17 18 19 20 21 DE= 2.04D-04 DEPred=-1.46D-04 R=-1.40D+00 Trust test=-1.40D+00 RLast= 7.81D-01 DXMaxT set to 6.00D-01 ITU= -1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 Eigenvalues --- 0.00267 0.00487 0.00746 0.00869 0.01356 Eigenvalues --- 0.02123 0.02211 0.02868 0.03242 0.03534 Eigenvalues --- 0.03952 0.04419 0.04559 0.05020 0.05200 Eigenvalues --- 0.05230 0.05334 0.05821 0.06713 0.07228 Eigenvalues --- 0.07321 0.07802 0.07888 0.07951 0.07997 Eigenvalues --- 0.08443 0.08643 0.08888 0.09351 0.10087 Eigenvalues --- 0.10944 0.11994 0.12401 0.15937 0.16024 Eigenvalues --- 0.16049 0.18947 0.23825 0.25114 0.26145 Eigenvalues --- 0.27011 0.27268 0.27685 0.28568 0.28955 Eigenvalues --- 0.30116 0.30924 0.31464 0.31486 0.31574 Eigenvalues --- 0.31578 0.31584 0.31594 0.31604 0.31701 Eigenvalues --- 0.31913 0.32550 0.36025 0.36741 0.42856 Eigenvalues --- 0.46427 0.57094 0.61554 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-3.98120357D-05. EnCoef did 100 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.00098 0.61950 0.00000 0.01380 0.36572 Iteration 1 RMS(Cart)= 0.02264311 RMS(Int)= 0.00132657 Iteration 2 RMS(Cart)= 0.00072020 RMS(Int)= 0.00119846 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00119846 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86719 0.00011 -0.00009 0.00116 0.00082 2.86801 R2 2.53494 0.00057 0.00159 -0.00048 0.00046 2.53541 R3 2.03769 0.00001 -0.00027 0.00008 -0.00019 2.03750 R4 2.93640 -0.00035 -0.00251 0.00270 0.00036 2.93676 R5 2.09198 0.00003 0.00064 -0.00061 0.00002 2.09200 R6 2.93133 -0.00017 0.00038 -0.00089 -0.00043 2.93090 R7 2.86717 0.00012 0.00066 0.00034 0.00072 2.86789 R8 2.93649 -0.00031 -0.00230 0.00235 0.00018 2.93667 R9 2.09190 0.00005 0.00066 -0.00043 0.00023 2.09213 R10 2.93117 -0.00021 -0.00109 0.00057 -0.00045 2.93072 R11 2.03757 0.00003 -0.00050 0.00052 0.00001 2.03759 R12 2.09042 -0.00001 0.00146 -0.00109 0.00037 2.09078 R13 2.94337 -0.00085 -0.00133 0.00016 -0.00111 2.94226 R14 2.73165 -0.00166 -0.00438 0.00252 -0.00178 2.72987 R15 2.09069 0.00000 -0.00070 0.00129 0.00059 2.09128 R16 2.73064 -0.00156 0.00222 -0.00386 -0.00193 2.72871 R17 2.08896 -0.00010 -0.00007 -0.00059 -0.00065 2.08831 R18 2.08482 -0.00004 -0.00050 0.00088 0.00038 2.08521 R19 2.91811 -0.00017 -0.00152 0.00165 0.00034 2.91845 R20 2.08896 -0.00011 -0.00108 0.00047 -0.00061 2.08835 R21 2.08478 -0.00002 0.00015 0.00037 0.00052 2.08529 R22 2.07741 -0.00004 -0.00056 0.00047 -0.00009 2.07732 R23 2.07710 0.00034 0.00060 0.00139 0.00199 2.07910 R24 2.71809 -0.00077 -0.00080 0.00097 0.00059 2.71868 R25 2.71917 -0.00102 -0.01114 0.00903 -0.00193 2.71724 A1 2.00063 -0.00017 -0.00086 0.00009 -0.00065 1.99999 A2 2.07987 0.00004 -0.00043 0.00064 0.00015 2.08003 A3 2.20255 0.00013 0.00124 -0.00067 0.00051 2.20307 A4 1.84869 0.00012 -0.00074 -0.00207 -0.00239 1.84630 A5 1.97449 -0.00012 -0.00018 0.00085 0.00038 1.97487 A6 1.87455 0.00027 -0.00135 0.00211 0.00076 1.87531 A7 1.92840 0.00011 -0.00118 0.00100 -0.00029 1.92811 A8 1.90219 -0.00046 0.00316 -0.00084 0.00209 1.90428 A9 1.93215 0.00006 0.00039 -0.00110 -0.00048 1.93166 A10 1.84648 0.00014 0.00106 -0.00089 0.00056 1.84705 A11 1.97492 -0.00013 -0.00040 0.00005 -0.00064 1.97428 A12 1.87601 0.00023 -0.00227 0.00113 -0.00112 1.87489 A13 1.92786 0.00015 0.00052 0.00000 0.00043 1.92829 A14 1.90301 -0.00045 0.00220 -0.00066 0.00131 1.90432 A15 1.93219 0.00003 -0.00099 0.00031 -0.00046 1.93173 A16 2.00028 -0.00014 -0.00085 0.00066 -0.00008 2.00020 A17 2.20268 0.00012 0.00138 -0.00100 0.00036 2.20305 A18 2.08012 0.00002 -0.00057 0.00026 -0.00033 2.07979 A19 1.95502 0.00011 -0.00167 -0.00060 -0.00197 1.95305 A20 1.91486 0.00019 -0.00057 0.00068 0.00008 1.91494 A21 1.93221 -0.00050 0.01116 -0.00193 0.00757 1.93978 A22 1.98952 -0.00013 0.00020 0.00205 0.00178 1.99130 A23 1.82602 -0.00003 -0.00586 0.00048 -0.00588 1.82014 A24 1.84079 0.00034 -0.00287 -0.00086 -0.00135 1.83944 A25 1.91459 0.00015 0.00058 -0.00058 -0.00003 1.91456 A26 1.95294 0.00017 0.00112 -0.00170 -0.00029 1.95265 A27 1.93516 -0.00053 0.00969 -0.00247 0.00581 1.94098 A28 1.99010 -0.00016 0.00432 -0.00259 0.00136 1.99146 A29 1.84076 0.00037 -0.00680 0.00360 -0.00106 1.83970 A30 1.82516 -0.00003 -0.00937 0.00418 -0.00575 1.81940 A31 1.90414 -0.00004 0.00060 0.00083 0.00147 1.90561 A32 1.91334 -0.00001 -0.00040 -0.00051 -0.00086 1.91247 A33 1.92021 0.00004 -0.00050 0.00009 -0.00049 1.91972 A34 1.86146 0.00004 -0.00199 0.00113 -0.00088 1.86058 A35 1.93294 -0.00002 0.00224 -0.00085 0.00156 1.93450 A36 1.93073 -0.00001 -0.00004 -0.00065 -0.00079 1.92994 A37 1.91968 0.00002 0.00013 0.00012 0.00018 1.91986 A38 1.90452 -0.00003 0.00163 -0.00095 0.00071 1.90523 A39 1.91283 0.00001 -0.00164 0.00143 -0.00016 1.91267 A40 1.93312 -0.00003 0.00181 -0.00099 0.00100 1.93412 A41 1.93070 0.00000 -0.00047 0.00001 -0.00058 1.93012 A42 1.86200 0.00003 -0.00154 0.00039 -0.00117 1.86083 A43 2.01685 -0.00001 -0.00775 0.00765 -0.00002 2.01683 A44 1.89876 0.00001 0.00980 -0.00361 0.00471 1.90347 A45 1.89974 -0.00002 0.01433 -0.00611 0.00682 1.90656 A46 1.88048 -0.00049 -0.00377 0.00103 -0.00424 1.87624 A47 1.87833 -0.00041 -0.00311 0.00143 -0.00328 1.87505 A48 1.88584 0.00100 -0.01074 -0.00070 -0.00461 1.88122 A49 1.92415 -0.00090 -0.01722 0.00292 -0.00577 1.91838 A50 1.92402 -0.00090 -0.01371 0.00090 -0.00505 1.91897 D1 -1.02652 0.00016 -0.00659 0.00210 -0.00434 -1.03085 D2 -3.14144 0.00002 -0.00454 0.00175 -0.00259 3.13915 D3 1.00433 -0.00017 -0.00398 0.00111 -0.00276 1.00158 D4 2.13112 0.00017 -0.00421 -0.00150 -0.00567 2.12545 D5 0.01619 0.00002 -0.00217 -0.00184 -0.00392 0.01227 D6 -2.12122 -0.00017 -0.00161 -0.00249 -0.00409 -2.12531 D7 -0.00253 0.00007 0.00889 -0.00467 0.00422 0.00168 D8 -3.12861 0.00004 0.00607 0.00157 0.00752 -3.12109 D9 3.12170 0.00006 0.00630 -0.00076 0.00565 3.12735 D10 -0.00437 0.00003 0.00348 0.00548 0.00895 0.00458 D11 -1.25608 -0.00004 0.00170 0.00103 0.00284 -1.25324 D12 0.97173 0.00001 0.00023 0.00381 0.00374 0.97547 D13 2.99629 0.00025 0.00304 0.00204 0.00658 3.00287 D14 0.88834 -0.00004 0.00036 0.00133 0.00162 0.88997 D15 3.11615 0.00001 -0.00111 0.00412 0.00253 3.11868 D16 -1.14247 0.00024 0.00171 0.00234 0.00536 -1.13711 D17 3.01504 -0.00019 0.00219 0.00005 0.00220 3.01724 D18 -1.04034 -0.00014 0.00072 0.00283 0.00310 -1.03724 D19 0.98422 0.00009 0.00353 0.00106 0.00594 0.99016 D20 -0.95430 -0.00001 -0.00476 0.00507 0.00034 -0.95396 D21 -3.07818 0.00004 -0.00817 0.00682 -0.00147 -3.07965 D22 1.17194 0.00002 -0.00631 0.00608 -0.00038 1.17156 D23 1.04102 0.00005 -0.00475 0.00332 -0.00103 1.04000 D24 -1.08285 0.00010 -0.00816 0.00508 -0.00284 -1.08569 D25 -3.11592 0.00007 -0.00630 0.00434 -0.00174 -3.11766 D26 -3.11774 -0.00008 -0.00388 0.00331 -0.00033 -3.11807 D27 1.04157 -0.00003 -0.00729 0.00506 -0.00214 1.03943 D28 -0.99150 -0.00005 -0.00543 0.00432 -0.00104 -0.99254 D29 1.03130 -0.00027 -0.00611 0.00363 -0.00265 1.02865 D30 -2.12463 -0.00024 -0.00349 -0.00215 -0.00570 -2.13033 D31 -3.13886 -0.00005 -0.00498 0.00306 -0.00212 -3.14098 D32 -0.01161 -0.00002 -0.00236 -0.00272 -0.00516 -0.01678 D33 -1.00009 0.00007 -0.00809 0.00429 -0.00391 -1.00400 D34 2.12716 0.00010 -0.00547 -0.00149 -0.00695 2.12021 D35 -0.97690 0.00001 -0.00144 0.00292 0.00173 -0.97517 D36 1.24987 0.00004 0.00561 -0.00225 0.00328 1.25315 D37 -3.00298 -0.00023 0.00070 0.00032 -0.00037 -3.00336 D38 -3.12014 -0.00002 -0.00192 0.00342 0.00191 -3.11823 D39 -0.89336 0.00001 0.00513 -0.00175 0.00345 -0.88991 D40 1.13697 -0.00025 0.00022 0.00082 -0.00020 1.13677 D41 1.03611 0.00014 -0.00249 0.00346 0.00135 1.03746 D42 -3.02030 0.00017 0.00456 -0.00171 0.00289 -3.01740 D43 -0.98997 -0.00010 -0.00035 0.00086 -0.00076 -0.99072 D44 3.07580 -0.00002 0.00277 0.00136 0.00426 3.08006 D45 -1.17489 0.00000 0.00048 0.00291 0.00355 -1.17134 D46 0.95206 0.00000 -0.00012 0.00183 0.00169 0.95375 D47 1.08189 -0.00009 0.00162 0.00214 0.00353 1.08542 D48 3.11439 -0.00007 -0.00067 0.00369 0.00282 3.11721 D49 -1.04185 -0.00006 -0.00127 0.00261 0.00096 -1.04089 D50 -1.04241 0.00000 0.00013 0.00237 0.00242 -1.03999 D51 0.99008 0.00002 -0.00216 0.00393 0.00171 0.99179 D52 3.11703 0.00002 -0.00276 0.00284 -0.00015 3.11688 D53 0.00292 0.00001 0.00260 -0.00547 -0.00284 0.00008 D54 -2.20295 -0.00021 -0.00275 -0.00071 -0.00348 -2.20643 D55 2.08787 -0.00033 0.01052 -0.00665 0.00342 2.09129 D56 2.21135 0.00020 0.00006 -0.00413 -0.00405 2.20730 D57 0.00548 -0.00002 -0.00529 0.00063 -0.00468 0.00080 D58 -1.98688 -0.00014 0.00798 -0.00531 0.00222 -1.98467 D59 -2.07870 0.00031 -0.00868 -0.00305 -0.01107 -2.08977 D60 1.99861 0.00009 -0.01402 0.00171 -0.01170 1.98691 D61 0.00625 -0.00003 -0.00075 -0.00423 -0.00480 0.00145 D62 -1.99803 0.00019 0.07567 -0.01997 0.05557 -1.94246 D63 2.17595 0.00034 0.07548 -0.01851 0.05745 2.23340 D64 0.07204 0.00035 0.07917 -0.02067 0.05883 0.13088 D65 1.98890 -0.00018 -0.07693 0.02809 -0.04860 1.94030 D66 -0.08237 -0.00030 -0.07879 0.02797 -0.05100 -0.13337 D67 -2.18651 -0.00028 -0.07630 0.02726 -0.04934 -2.23584 D68 0.00112 0.00000 0.00482 -0.00552 -0.00069 0.00043 D69 2.10786 -0.00005 0.00817 -0.00727 0.00097 2.10883 D70 -2.11445 -0.00003 0.00708 -0.00741 -0.00022 -2.11467 D71 -2.10538 0.00004 0.00290 -0.00607 -0.00323 -2.10860 D72 0.00136 -0.00001 0.00625 -0.00781 -0.00157 -0.00020 D73 2.06224 0.00001 0.00516 -0.00795 -0.00276 2.05948 D74 2.11769 0.00001 0.00401 -0.00653 -0.00261 2.11508 D75 -2.05876 -0.00004 0.00735 -0.00827 -0.00095 -2.05971 D76 0.00212 -0.00002 0.00626 -0.00841 -0.00215 -0.00002 D77 1.93511 -0.00008 -0.11370 0.02905 -0.08384 1.85127 D78 -2.14952 -0.00040 -0.11943 0.03686 -0.08362 -2.23314 D79 -0.12473 -0.00062 -0.12995 0.03871 -0.09197 -0.21670 D80 -1.93017 0.00003 0.11656 -0.03367 0.08195 -1.84822 D81 2.15523 0.00032 0.11900 -0.04014 0.07976 2.23499 D82 0.12904 0.00059 0.12992 -0.04173 0.08873 0.21777 Item Value Threshold Converged? Maximum Force 0.001658 0.000450 NO RMS Force 0.000315 0.000300 NO Maximum Displacement 0.124631 0.001800 NO RMS Displacement 0.022767 0.001200 NO Predicted change in Energy=-1.700727D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.698105 0.271004 0.119213 2 6 0 -1.205342 0.124397 -0.112144 3 6 0 -2.053087 2.586280 -0.029577 4 6 0 -3.134441 1.538997 0.162903 5 1 0 -3.300002 -0.614671 0.244976 6 1 0 -4.150148 1.857808 0.334098 7 6 0 -0.917233 0.823863 -1.469663 8 1 0 -1.306603 0.240486 -2.325334 9 6 0 -1.423940 2.295257 -1.420427 10 1 0 -2.108089 2.565524 -2.247217 11 1 0 -2.439675 3.622887 0.011507 12 1 0 -0.870979 -0.930534 -0.141482 13 6 0 -0.983377 2.356713 1.069613 14 1 0 -0.148799 3.064957 0.917680 15 1 0 -1.414941 2.585539 2.059048 16 6 0 -0.481065 0.897120 1.020909 17 1 0 0.609240 0.862697 0.843958 18 1 0 -0.660245 0.392683 1.985857 19 6 0 0.925108 2.289042 -1.647008 20 1 0 1.477826 2.447114 -0.710041 21 1 0 1.481464 2.511937 -2.569640 22 8 0 0.502983 0.915505 -1.717480 23 8 0 -0.254341 3.111515 -1.645853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517683 0.000000 3 C 2.408047 2.605064 0.000000 4 C 1.341680 2.407938 1.517622 0.000000 5 H 1.078200 2.249746 3.446196 2.161581 0.000000 6 H 2.161609 3.446118 2.249577 1.078244 2.616074 7 C 2.449834 1.554065 2.543644 2.844766 3.269090 8 H 2.813009 2.218545 3.366079 3.349395 3.363246 9 C 2.844571 2.544017 1.554021 2.450443 3.841985 10 H 3.348572 3.366392 2.218419 2.813509 4.212520 11 H 3.363556 3.711913 1.107110 2.201866 4.330307 12 H 2.202282 1.107040 3.711857 3.363702 2.479772 13 C 2.862471 2.535558 1.550870 2.473430 3.856929 14 H 3.865577 3.289941 2.180078 3.436903 4.891040 15 H 3.281241 3.288651 2.183938 2.765374 4.133480 16 C 2.473934 1.550964 2.535357 2.861570 3.291503 17 H 3.437134 2.179891 3.289649 3.864759 4.221797 18 H 2.766233 2.184197 3.288442 3.280068 3.318697 19 C 4.507737 3.402986 3.402069 4.507580 5.464678 20 H 4.781373 3.598873 3.598575 4.781183 5.754496 21 H 5.451652 4.354143 4.353216 5.451603 6.368685 22 O 3.746437 2.474132 3.489126 4.141912 4.544818 23 O 4.141974 3.489920 2.474612 3.746917 5.170662 6 7 8 9 10 6 H 0.000000 7 C 3.843739 0.000000 8 H 4.215929 1.106395 0.000000 9 C 3.271380 1.556976 2.248268 0.000000 10 H 3.366609 2.248580 2.460546 1.106656 0.000000 11 H 2.478968 3.513720 4.264425 2.201080 2.515910 12 H 4.330586 2.200935 2.516002 3.513857 4.264621 13 C 3.289122 2.966805 4.013547 2.529461 3.508553 14 H 4.220020 3.363392 4.453683 2.772214 3.755640 15 H 3.314573 3.975301 4.973311 3.491574 4.361740 16 C 3.854452 2.529538 3.508565 2.967140 4.013905 17 H 4.888965 2.772088 3.755265 3.363553 4.454084 18 H 4.129688 3.491788 4.362031 3.975649 4.973571 19 C 5.465250 2.360598 3.104391 2.359958 3.104348 20 H 5.754268 2.991368 3.902746 2.991314 3.903296 21 H 6.369821 3.132617 3.604510 3.131934 3.604402 22 O 5.171899 1.444585 2.024781 2.388512 3.133829 23 O 4.546350 2.388267 3.132373 1.443973 2.023889 11 12 13 14 15 11 H 0.000000 12 H 4.818491 0.000000 13 C 2.200815 3.505051 0.000000 14 H 2.525975 4.196108 1.105085 0.000000 15 H 2.513681 4.183419 1.103445 1.770785 0.000000 16 C 3.504975 2.200797 1.544378 2.195580 2.191031 17 H 4.196130 2.525434 2.195322 2.330238 2.922660 18 H 4.183138 2.514137 2.191194 2.922948 2.320246 19 C 3.981404 3.982237 3.320682 2.886685 4.393016 20 H 4.153299 4.153150 3.038562 2.382670 4.006884 21 H 4.824091 4.824992 4.398147 3.889086 5.460708 22 O 4.356438 2.789159 3.471921 3.462518 4.552978 23 O 2.789988 4.356781 2.911181 2.566127 3.917899 16 17 18 19 20 16 C 0.000000 17 H 1.105107 0.000000 18 H 1.103488 1.770999 0.000000 19 C 3.321529 2.887758 4.393999 0.000000 20 H 3.039066 2.383219 4.007480 1.099269 0.000000 21 H 4.398999 3.890169 5.461749 1.100210 1.860732 22 O 2.909891 2.564185 3.916778 1.438666 2.076314 23 O 3.473697 3.464407 4.554791 1.437902 2.077878 21 22 23 21 H 0.000000 22 O 2.057230 0.000000 23 O 2.055697 2.324033 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 2.023368 0.670192 -0.664491 2 6 0 0.797686 1.302504 -0.031050 3 6 0 0.796892 -1.302559 -0.029906 4 6 0 2.023421 -0.671486 -0.662795 5 1 0 2.802084 1.306924 -1.052680 6 1 0 2.803997 -1.309141 -1.045820 7 6 0 -0.417347 0.778278 -0.845912 8 1 0 -0.463136 1.229573 -1.855044 9 6 0 -0.417860 -0.778698 -0.845338 10 1 0 -0.463149 -1.230973 -1.854339 11 1 0 0.822725 -2.409311 -0.041096 12 1 0 0.823475 2.409179 -0.043020 13 6 0 0.699376 -0.771673 1.424002 14 1 0 -0.221142 -1.164098 1.892898 15 1 0 1.545296 -1.159720 2.016816 16 6 0 0.700217 0.772704 1.423357 17 1 0 -0.220119 1.166139 1.891813 18 1 0 1.546522 1.160525 2.015851 19 6 0 -2.328612 -0.000127 0.300201 20 1 0 -2.239139 0.001113 1.395822 21 1 0 -3.356522 -0.000337 -0.092055 22 8 0 -1.664711 1.162349 -0.226721 23 8 0 -1.665755 -1.161683 -0.227973 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9990098 1.1815569 1.0767765 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 388.9508933218 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\ps4615\Desktop\TS comp lab\Exercise 2 - exo - real\start from product\product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.002591 0.000207 -0.000436 Ang= -0.30 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = -0.113548050114 A.U. after 11 cycles NFock= 10 Conv=0.81D-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 0.000183920 -0.000363657 -0.000046259 2 6 -0.000104303 0.000138261 -0.000105588 3 6 0.000012442 -0.000036922 0.000022645 4 6 -0.000109942 0.000371395 0.000067663 5 1 0.000029459 -0.000018650 0.000080118 6 1 -0.000007994 0.000009618 -0.000102617 7 6 0.000700270 0.000686489 0.000433567 8 1 0.000022200 -0.000066500 -0.000029354 9 6 0.000561069 -0.000353726 0.000377255 10 1 -0.000002504 0.000009649 0.000033685 11 1 0.000048024 0.000012602 -0.000015887 12 1 0.000012393 -0.000008106 0.000007089 13 6 0.000091935 -0.000130305 -0.000065746 14 1 -0.000036148 -0.000060958 -0.000034527 15 1 0.000018786 -0.000003242 -0.000041855 16 6 0.000009310 0.000151730 -0.000122199 17 1 -0.000054681 0.000004940 -0.000010853 18 1 0.000006698 0.000033373 -0.000085794 19 6 -0.000570735 -0.000599534 0.001005184 20 1 -0.000078019 0.000107652 -0.000027367 21 1 0.000034981 -0.000057559 0.000222938 22 8 -0.000480424 0.000105829 -0.000852061 23 8 -0.000286737 0.000067622 -0.000710036 ------------------------------------------------------------------- Cartesian Forces: Max 0.001005184 RMS 0.000283384 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000766194 RMS 0.000143367 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 18 19 20 21 22 DE= -2.37D-04 DEPred=-1.70D-04 R= 1.39D+00 TightC=F SS= 1.41D+00 RLast= 2.49D-01 DXNew= 1.0091D+00 7.4795D-01 Trust test= 1.39D+00 RLast= 2.49D-01 DXMaxT set to 7.48D-01 ITU= 1 -1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 Eigenvalues --- 0.00105 0.00499 0.00747 0.00993 0.01388 Eigenvalues --- 0.02123 0.02235 0.02802 0.03248 0.03499 Eigenvalues --- 0.03942 0.04427 0.04601 0.05017 0.05196 Eigenvalues --- 0.05235 0.05370 0.05838 0.06734 0.07095 Eigenvalues --- 0.07330 0.07810 0.07909 0.07941 0.08035 Eigenvalues --- 0.08389 0.08561 0.08974 0.09424 0.10050 Eigenvalues --- 0.10826 0.11928 0.12307 0.15966 0.16044 Eigenvalues --- 0.16084 0.18875 0.23915 0.25065 0.26114 Eigenvalues --- 0.27037 0.27274 0.27699 0.28430 0.28948 Eigenvalues --- 0.30196 0.31149 0.31471 0.31507 0.31565 Eigenvalues --- 0.31580 0.31581 0.31595 0.31633 0.31869 Eigenvalues --- 0.31996 0.32525 0.35898 0.36937 0.43389 Eigenvalues --- 0.44683 0.55098 0.61422 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-2.13340605D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.64337 0.15668 0.41080 -0.27916 0.06831 Iteration 1 RMS(Cart)= 0.01535220 RMS(Int)= 0.00042794 Iteration 2 RMS(Cart)= 0.00034100 RMS(Int)= 0.00033205 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00033205 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86801 -0.00010 0.00027 -0.00018 0.00002 2.86803 R2 2.53541 0.00031 0.00019 0.00047 0.00049 2.53590 R3 2.03750 0.00001 -0.00009 0.00005 -0.00004 2.03746 R4 2.93676 -0.00022 0.00021 -0.00019 0.00006 2.93682 R5 2.09200 0.00001 -0.00020 0.00017 -0.00003 2.09198 R6 2.93090 -0.00013 -0.00070 0.00014 -0.00054 2.93036 R7 2.86789 -0.00006 0.00035 -0.00017 0.00009 2.86798 R8 2.93667 -0.00023 -0.00034 0.00021 -0.00009 2.93658 R9 2.09213 -0.00001 -0.00002 0.00000 -0.00002 2.09211 R10 2.93072 -0.00010 -0.00017 -0.00014 -0.00028 2.93044 R11 2.03759 -0.00001 0.00002 -0.00003 -0.00002 2.03757 R12 2.09078 0.00005 0.00018 0.00014 0.00032 2.09110 R13 2.94226 -0.00037 -0.00004 -0.00012 -0.00015 2.94211 R14 2.72987 -0.00077 -0.00014 -0.00046 -0.00058 2.72929 R15 2.09128 -0.00002 0.00036 0.00000 0.00036 2.09164 R16 2.72871 -0.00049 0.00013 -0.00035 -0.00029 2.72842 R17 2.08831 -0.00006 -0.00064 0.00015 -0.00049 2.08782 R18 2.08521 -0.00005 0.00020 0.00001 0.00022 2.08543 R19 2.91845 -0.00018 -0.00023 -0.00012 -0.00028 2.91817 R20 2.08835 -0.00005 -0.00071 0.00032 -0.00039 2.08796 R21 2.08529 -0.00009 0.00032 -0.00018 0.00014 2.08543 R22 2.07732 -0.00005 0.00022 -0.00019 0.00003 2.07735 R23 2.07910 -0.00018 0.00107 -0.00131 -0.00024 2.07885 R24 2.71868 -0.00044 0.00102 -0.00108 0.00006 2.71874 R25 2.71724 -0.00016 -0.00167 0.00177 0.00014 2.71738 A1 1.99999 -0.00006 -0.00024 0.00002 -0.00019 1.99979 A2 2.08003 0.00000 0.00001 0.00001 0.00001 2.08003 A3 2.20307 0.00005 0.00022 -0.00005 0.00016 2.20323 A4 1.84630 0.00011 -0.00130 0.00033 -0.00086 1.84544 A5 1.97487 -0.00007 0.00055 -0.00037 0.00011 1.97497 A6 1.87531 0.00008 -0.00039 -0.00014 -0.00053 1.87478 A7 1.92811 0.00005 0.00015 -0.00015 -0.00003 1.92808 A8 1.90428 -0.00022 0.00163 0.00014 0.00170 1.90598 A9 1.93166 0.00004 -0.00061 0.00021 -0.00034 1.93132 A10 1.84705 0.00006 -0.00106 0.00000 -0.00095 1.84610 A11 1.97428 -0.00004 -0.00012 0.00037 0.00017 1.97445 A12 1.87489 0.00010 -0.00024 -0.00026 -0.00050 1.87439 A13 1.92829 0.00005 0.00001 -0.00021 -0.00022 1.92807 A14 1.90432 -0.00022 0.00136 0.00034 0.00164 1.90595 A15 1.93173 0.00005 0.00006 -0.00023 -0.00010 1.93163 A16 2.00020 -0.00008 0.00010 -0.00027 -0.00015 2.00005 A17 2.20305 0.00005 0.00018 -0.00003 0.00014 2.20319 A18 2.07979 0.00003 -0.00026 0.00031 0.00004 2.07984 A19 1.95305 0.00006 -0.00101 -0.00051 -0.00142 1.95162 A20 1.91494 0.00003 0.00011 -0.00018 -0.00008 1.91486 A21 1.93978 -0.00020 0.00552 0.00096 0.00600 1.94578 A22 1.99130 -0.00008 0.00146 -0.00040 0.00091 1.99221 A23 1.82014 -0.00001 -0.00363 0.00019 -0.00357 1.81657 A24 1.83944 0.00018 -0.00237 0.00006 -0.00165 1.83779 A25 1.91456 0.00011 -0.00009 0.00012 0.00001 1.91457 A26 1.95265 0.00005 -0.00080 -0.00048 -0.00119 1.95146 A27 1.94098 -0.00020 0.00567 0.00023 0.00553 1.94651 A28 1.99146 -0.00010 0.00151 -0.00088 0.00052 1.99197 A29 1.83970 0.00010 -0.00243 0.00033 -0.00150 1.83819 A30 1.81940 0.00002 -0.00381 0.00079 -0.00320 1.81621 A31 1.90561 -0.00001 0.00094 -0.00004 0.00091 1.90653 A32 1.91247 0.00000 -0.00026 -0.00027 -0.00052 1.91196 A33 1.91972 0.00000 -0.00007 0.00011 0.00001 1.91973 A34 1.86058 0.00001 -0.00099 0.00022 -0.00078 1.85980 A35 1.93450 -0.00002 0.00100 -0.00016 0.00089 1.93539 A36 1.92994 0.00001 -0.00064 0.00013 -0.00054 1.92941 A37 1.91986 0.00005 0.00027 -0.00018 0.00006 1.91993 A38 1.90523 -0.00003 0.00093 -0.00003 0.00091 1.90614 A39 1.91267 -0.00001 -0.00078 0.00032 -0.00045 1.91222 A40 1.93412 0.00000 0.00123 -0.00026 0.00103 1.93515 A41 1.93012 -0.00002 -0.00093 0.00033 -0.00063 1.92949 A42 1.86083 0.00001 -0.00076 -0.00017 -0.00094 1.85988 A43 2.01683 -0.00006 -0.00016 -0.00003 -0.00016 2.01667 A44 1.90347 0.00018 0.00491 0.00021 0.00469 1.90816 A45 1.90656 -0.00003 0.00446 -0.00102 0.00306 1.90962 A46 1.87624 -0.00025 -0.00170 0.00062 -0.00147 1.87477 A47 1.87505 -0.00015 -0.00097 0.00016 -0.00125 1.87380 A48 1.88122 0.00034 -0.00749 0.00008 -0.00551 1.87571 A49 1.91838 -0.00029 -0.00695 0.00010 -0.00451 1.91387 A50 1.91897 -0.00043 -0.00576 -0.00104 -0.00463 1.91434 D1 -1.03085 0.00012 0.00132 -0.00135 0.00002 -1.03084 D2 3.13915 0.00003 0.00167 -0.00117 0.00056 3.13971 D3 1.00158 -0.00003 0.00236 -0.00109 0.00130 1.00287 D4 2.12545 0.00011 0.00215 -0.00069 0.00148 2.12693 D5 0.01227 0.00001 0.00250 -0.00051 0.00202 0.01429 D6 -2.12531 -0.00005 0.00319 -0.00043 0.00276 -2.12255 D7 0.00168 -0.00004 -0.00358 0.00225 -0.00133 0.00035 D8 -3.12109 -0.00007 -0.00481 0.00131 -0.00353 -3.12461 D9 3.12735 -0.00002 -0.00448 0.00153 -0.00292 3.12444 D10 0.00458 -0.00005 -0.00571 0.00060 -0.00511 -0.00053 D11 -1.25324 0.00000 0.00171 -0.00041 0.00134 -1.25190 D12 0.97547 -0.00003 0.00295 -0.00147 0.00139 0.97686 D13 3.00287 0.00010 0.00340 -0.00094 0.00287 3.00574 D14 0.88997 0.00001 0.00167 -0.00074 0.00091 0.89088 D15 3.11868 -0.00001 0.00290 -0.00180 0.00097 3.11965 D16 -1.13711 0.00011 0.00335 -0.00127 0.00245 -1.13467 D17 3.01724 -0.00005 0.00208 -0.00049 0.00159 3.01883 D18 -1.03724 -0.00007 0.00332 -0.00155 0.00164 -1.03560 D19 0.99016 0.00005 0.00377 -0.00102 0.00312 0.99328 D20 -0.95396 -0.00001 0.00110 -0.00113 -0.00002 -0.95399 D21 -3.07965 -0.00002 -0.00121 -0.00068 -0.00193 -3.08158 D22 1.17156 -0.00001 -0.00039 -0.00063 -0.00106 1.17050 D23 1.04000 0.00005 0.00018 -0.00075 -0.00045 1.03954 D24 -1.08569 0.00004 -0.00213 -0.00030 -0.00236 -1.08805 D25 -3.11766 0.00005 -0.00131 -0.00025 -0.00149 -3.11916 D26 -3.11807 0.00000 0.00106 -0.00071 0.00041 -3.11766 D27 1.03943 -0.00001 -0.00126 -0.00026 -0.00149 1.03794 D28 -0.99254 0.00000 -0.00043 -0.00021 -0.00063 -0.99317 D29 1.02865 -0.00010 0.00299 -0.00136 0.00158 1.03023 D30 -2.13033 -0.00007 0.00412 -0.00050 0.00360 -2.12673 D31 -3.14098 -0.00003 0.00222 -0.00140 0.00077 -3.14021 D32 -0.01678 0.00000 0.00336 -0.00054 0.00279 -0.01398 D33 -1.00400 0.00008 0.00205 -0.00163 0.00040 -1.00360 D34 2.12021 0.00011 0.00319 -0.00077 0.00242 2.12263 D35 -0.97517 0.00000 0.00133 -0.00159 -0.00019 -0.97535 D36 1.25315 0.00000 0.00264 -0.00303 -0.00040 1.25275 D37 -3.00336 -0.00008 0.00097 -0.00220 -0.00162 -3.00498 D38 -3.11823 -0.00001 0.00213 -0.00192 0.00033 -3.11790 D39 -0.88991 -0.00002 0.00345 -0.00336 0.00011 -0.88980 D40 1.13677 -0.00009 0.00178 -0.00253 -0.00111 1.13566 D41 1.03746 0.00004 0.00115 -0.00173 -0.00048 1.03698 D42 -3.01740 0.00004 0.00246 -0.00317 -0.00070 -3.01810 D43 -0.99072 -0.00004 0.00079 -0.00234 -0.00191 -0.99264 D44 3.08006 -0.00002 0.00339 -0.00068 0.00275 3.08281 D45 -1.17134 -0.00001 0.00258 -0.00059 0.00204 -1.16930 D46 0.95375 0.00001 0.00158 -0.00053 0.00104 0.95479 D47 1.08542 -0.00004 0.00408 -0.00071 0.00330 1.08872 D48 3.11721 -0.00003 0.00327 -0.00062 0.00259 3.11979 D49 -1.04089 -0.00001 0.00227 -0.00056 0.00159 -1.03930 D50 -1.03999 0.00002 0.00312 -0.00053 0.00256 -1.03743 D51 0.99179 0.00003 0.00231 -0.00044 0.00185 0.99364 D52 3.11688 0.00005 0.00131 -0.00038 0.00086 3.11774 D53 0.00008 0.00002 -0.00342 0.00240 -0.00101 -0.00093 D54 -2.20643 -0.00006 -0.00345 0.00364 0.00018 -2.20625 D55 2.09129 -0.00009 0.00186 0.00293 0.00468 2.09598 D56 2.20730 0.00007 -0.00356 0.00127 -0.00228 2.20502 D57 0.00080 0.00000 -0.00359 0.00250 -0.00109 -0.00029 D58 -1.98467 -0.00004 0.00172 0.00179 0.00341 -1.98125 D59 -2.08977 0.00013 -0.00865 0.00133 -0.00713 -2.09690 D60 1.98691 0.00006 -0.00868 0.00256 -0.00594 1.98097 D61 0.00145 0.00002 -0.00337 0.00185 -0.00144 0.00001 D62 -1.94246 0.00017 0.03743 -0.00066 0.03680 -1.90566 D63 2.23340 0.00021 0.03799 -0.00067 0.03751 2.27091 D64 0.13088 0.00022 0.03906 -0.00034 0.03889 0.16977 D65 1.94030 -0.00013 -0.03245 -0.00208 -0.03449 1.90581 D66 -0.13337 -0.00023 -0.03390 -0.00254 -0.03653 -0.16990 D67 -2.23584 -0.00017 -0.03280 -0.00206 -0.03494 -2.27079 D68 0.00043 0.00000 -0.00254 0.00158 -0.00096 -0.00053 D69 2.10883 -0.00001 -0.00038 0.00126 0.00090 2.10973 D70 -2.11467 0.00000 -0.00114 0.00109 -0.00002 -2.11470 D71 -2.10860 0.00002 -0.00434 0.00166 -0.00269 -2.11130 D72 -0.00020 0.00001 -0.00217 0.00134 -0.00083 -0.00104 D73 2.05948 0.00002 -0.00293 0.00117 -0.00176 2.05772 D74 2.11508 0.00001 -0.00332 0.00140 -0.00195 2.11313 D75 -2.05971 0.00000 -0.00116 0.00108 -0.00009 -2.05980 D76 -0.00002 0.00001 -0.00192 0.00091 -0.00101 -0.00104 D77 1.85127 -0.00016 -0.05731 -0.00229 -0.05938 1.79189 D78 -2.23314 -0.00028 -0.05545 -0.00179 -0.05754 -2.29068 D79 -0.21670 -0.00041 -0.06101 -0.00124 -0.06248 -0.27918 D80 -1.84822 0.00002 0.05493 0.00268 0.05734 -1.79089 D81 2.23499 0.00021 0.05290 0.00326 0.05640 2.29139 D82 0.21777 0.00041 0.05892 0.00241 0.06148 0.27924 Item Value Threshold Converged? Maximum Force 0.000766 0.000450 NO RMS Force 0.000143 0.000300 YES Maximum Displacement 0.086489 0.001800 NO RMS Displacement 0.015413 0.001200 NO Predicted change in Energy=-1.120091D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.694270 0.271988 0.122989 2 6 0 -1.202621 0.125686 -0.115701 3 6 0 -2.050560 2.587300 -0.033001 4 6 0 -3.130972 1.540159 0.165822 5 1 0 -3.294758 -0.613657 0.255352 6 1 0 -4.146406 1.859048 0.338431 7 6 0 -0.923207 0.822362 -1.476506 8 1 0 -1.318814 0.236138 -2.327576 9 6 0 -1.429273 2.293876 -1.426822 10 1 0 -2.119069 2.563200 -2.249473 11 1 0 -2.436901 3.623981 0.008208 12 1 0 -0.867774 -0.929083 -0.144787 13 6 0 -0.976770 2.359255 1.062309 14 1 0 -0.143710 3.068503 0.908622 15 1 0 -1.405661 2.587785 2.053102 16 6 0 -0.473818 0.900061 1.012923 17 1 0 0.615764 0.865033 0.832960 18 1 0 -0.649411 0.396851 1.979253 19 6 0 0.918058 2.285286 -1.629196 20 1 0 1.432058 2.428833 -0.668141 21 1 0 1.512043 2.520781 -2.524687 22 8 0 0.493382 0.915346 -1.742148 23 8 0 -0.261103 3.107387 -1.668036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517694 0.000000 3 C 2.408187 2.604877 0.000000 4 C 1.341938 2.408012 1.517671 0.000000 5 H 1.078180 2.249743 3.446346 2.161888 0.000000 6 H 2.161914 3.446251 2.249640 1.078235 2.616577 7 C 2.449074 1.554098 2.543548 2.843712 3.268904 8 H 2.810416 2.217677 3.365782 3.346852 3.361253 9 C 2.844321 2.543905 1.553973 2.449568 3.842328 10 H 3.347997 3.366650 2.217661 2.811443 4.212933 11 H 3.363818 3.711720 1.107098 2.202020 4.330655 12 H 2.202355 1.107026 3.711661 3.363881 2.479891 13 C 2.861610 2.535260 1.550721 2.472892 3.855185 14 H 3.865627 3.291003 2.180433 3.436761 4.890211 15 H 3.278531 3.287379 2.183511 2.763339 4.129143 16 C 2.473230 1.550677 2.535124 2.861428 3.289826 17 H 3.436872 2.180164 3.290195 3.865087 4.220467 18 H 2.764553 2.183667 3.287925 3.279303 3.315240 19 C 4.491374 3.384053 3.384043 4.491319 5.450065 20 H 4.722759 3.542768 3.543606 4.722974 5.696698 21 H 5.455303 4.348459 4.347996 5.455094 6.376413 22 O 3.748837 2.478976 3.491169 4.143270 4.547292 23 O 4.143376 3.490952 2.479111 3.749052 5.171910 6 7 8 9 10 6 H 0.000000 7 C 3.841578 0.000000 8 H 4.211497 1.106563 0.000000 9 C 3.269251 1.556895 2.248964 0.000000 10 H 3.362019 2.249018 2.462057 1.106846 0.000000 11 H 2.479202 3.513505 4.264210 2.200865 2.514636 12 H 4.330889 2.200933 2.515103 3.513738 4.265147 13 C 3.289499 2.968247 4.014466 2.530772 3.509179 14 H 4.220128 3.367730 4.458266 2.776152 3.759114 15 H 3.314036 3.975879 4.972738 3.492393 4.361388 16 C 3.855191 2.530858 3.509094 2.967822 4.014487 17 H 4.889876 2.775588 3.758603 3.366064 4.456958 18 H 4.130289 3.492606 4.361503 3.975957 4.973438 19 C 5.449957 2.356633 3.112931 2.356055 3.112253 20 H 5.697114 2.963356 3.889593 2.963280 3.889623 21 H 6.376001 3.148612 3.643103 3.147720 3.641774 22 O 5.171752 1.444278 2.021906 2.386709 3.130129 23 O 4.547510 2.386715 3.130146 1.443818 2.021447 11 12 13 14 15 11 H 0.000000 12 H 4.818294 0.000000 13 C 2.200601 3.504587 0.000000 14 H 2.525476 4.196979 1.104827 0.000000 15 H 2.513712 4.181913 1.103560 1.770154 0.000000 16 C 3.504696 2.200286 1.544230 2.195904 2.190598 17 H 4.196520 2.525020 2.195783 2.331910 2.922804 18 H 4.182644 2.513430 2.190657 2.922278 2.318957 19 C 3.965973 3.965455 3.292422 2.860297 4.364687 20 H 4.105444 4.103501 2.966774 2.319139 3.934855 21 H 4.819416 4.819648 4.368847 3.850861 5.428963 22 O 4.357409 2.793962 3.480115 3.473983 4.561507 23 O 2.794774 4.356768 2.920046 2.579624 3.927706 16 17 18 19 20 16 C 0.000000 17 H 1.104899 0.000000 18 H 1.103561 1.770269 0.000000 19 C 3.291954 2.858446 4.363949 0.000000 20 H 2.965718 2.316271 3.933213 1.099285 0.000000 21 H 4.368645 3.849495 5.428484 1.100082 1.860541 22 O 2.919953 2.578506 3.927295 1.438696 2.079723 23 O 3.479236 3.471604 4.560758 1.437977 2.080149 21 22 23 21 H 0.000000 22 O 2.056078 0.000000 23 O 2.054752 2.319437 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 2.022243 0.671402 -0.660505 2 6 0 0.794814 1.302475 -0.029188 3 6 0 0.794890 -1.302401 -0.030370 4 6 0 2.022312 -0.670536 -0.660852 5 1 0 2.802443 1.308863 -1.044437 6 1 0 2.802439 -1.307714 -1.045555 7 6 0 -0.417228 0.778610 -0.848784 8 1 0 -0.458020 1.231291 -1.857693 9 6 0 -0.417655 -0.778286 -0.848826 10 1 0 -0.459003 -1.230766 -1.858113 11 1 0 0.820794 -2.409131 -0.042356 12 1 0 0.820063 2.409163 -0.039765 13 6 0 0.695975 -0.772794 1.423751 14 1 0 -0.223167 -1.167218 1.893058 15 1 0 1.542688 -1.160069 2.016154 16 6 0 0.695481 0.771436 1.424336 17 1 0 -0.224547 1.164692 1.893059 18 1 0 1.541305 1.158887 2.017892 19 6 0 -2.308706 -0.000227 0.321449 20 1 0 -2.168238 0.000437 1.411722 21 1 0 -3.353723 -0.000859 -0.022237 22 8 0 -1.670934 1.159990 -0.241569 23 8 0 -1.671039 -1.159447 -0.241905 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9965703 1.1835876 1.0799651 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 389.0865257798 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\ps4615\Desktop\TS comp lab\Exercise 2 - exo - real\start from product\product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000353 -0.000215 -0.000105 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = -0.113647606494 A.U. after 12 cycles NFock= 11 Conv=0.51D-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 0.000077163 -0.000090832 0.000100828 2 6 -0.000090478 0.000104320 -0.000144914 3 6 0.000004668 -0.000037988 -0.000043323 4 6 -0.000070906 0.000099191 -0.000018762 5 1 -0.000002480 -0.000003427 -0.000024271 6 1 0.000016696 -0.000010186 -0.000006776 7 6 0.000497178 0.000105999 0.000267714 8 1 -0.000022390 -0.000016594 -0.000043749 9 6 0.000064248 0.000007523 0.000184857 10 1 0.000010436 -0.000031132 0.000034278 11 1 0.000027565 0.000018715 -0.000001823 12 1 0.000001066 -0.000034065 -0.000016908 13 6 0.000012157 -0.000067507 0.000000993 14 1 -0.000000542 0.000009664 -0.000017497 15 1 0.000012929 0.000011630 -0.000024065 16 6 0.000024945 0.000091061 -0.000002468 17 1 -0.000004018 -0.000016180 0.000009846 18 1 0.000006475 0.000002380 -0.000043810 19 6 0.000017203 -0.000304022 0.000440193 20 1 -0.000036173 0.000035735 -0.000060003 21 1 -0.000052437 -0.000094733 0.000219924 22 8 -0.000272758 0.000158813 -0.000428243 23 8 -0.000220546 0.000061635 -0.000382023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000497178 RMS 0.000137862 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000358985 RMS 0.000064873 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 18 19 20 21 22 23 DE= -9.96D-05 DEPred=-1.12D-04 R= 8.89D-01 TightC=F SS= 1.41D+00 RLast= 1.72D-01 DXNew= 1.2579D+00 5.1589D-01 Trust test= 8.89D-01 RLast= 1.72D-01 DXMaxT set to 7.48D-01 ITU= 1 1 -1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 Eigenvalues --- 0.00207 0.00493 0.00741 0.00990 0.01372 Eigenvalues --- 0.02122 0.02244 0.02766 0.03219 0.03485 Eigenvalues --- 0.03895 0.04424 0.04599 0.05007 0.05188 Eigenvalues --- 0.05236 0.05366 0.05810 0.06627 0.06903 Eigenvalues --- 0.07331 0.07809 0.07895 0.07939 0.08011 Eigenvalues --- 0.08375 0.08543 0.08865 0.09308 0.10006 Eigenvalues --- 0.10802 0.11943 0.12344 0.15965 0.16002 Eigenvalues --- 0.16094 0.18847 0.24151 0.24910 0.26122 Eigenvalues --- 0.27029 0.27252 0.27385 0.28339 0.28634 Eigenvalues --- 0.30210 0.30885 0.31445 0.31468 0.31513 Eigenvalues --- 0.31574 0.31581 0.31590 0.31616 0.31692 Eigenvalues --- 0.31890 0.32421 0.35592 0.36658 0.41245 Eigenvalues --- 0.44039 0.52015 0.61338 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-3.90064969D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.64972 -0.76926 0.03615 0.07105 0.01233 Iteration 1 RMS(Cart)= 0.01291176 RMS(Int)= 0.00021213 Iteration 2 RMS(Cart)= 0.00024114 RMS(Int)= 0.00009287 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00009287 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86803 -0.00003 -0.00003 0.00029 0.00028 2.86830 R2 2.53590 0.00008 0.00032 -0.00016 0.00021 2.53610 R3 2.03746 0.00000 -0.00006 0.00004 -0.00002 2.03745 R4 2.93682 -0.00014 0.00002 -0.00013 -0.00013 2.93669 R5 2.09198 0.00003 -0.00007 0.00018 0.00011 2.09208 R6 2.93036 0.00001 -0.00044 0.00034 -0.00011 2.93025 R7 2.86798 -0.00001 0.00006 0.00021 0.00028 2.86827 R8 2.93658 -0.00012 -0.00011 -0.00006 -0.00018 2.93641 R9 2.09211 0.00001 -0.00002 0.00005 0.00003 2.09214 R10 2.93044 -0.00002 -0.00027 0.00024 -0.00003 2.93041 R11 2.03757 -0.00002 -0.00002 -0.00004 -0.00007 2.03750 R12 2.09110 0.00005 0.00022 0.00014 0.00037 2.09147 R13 2.94211 -0.00006 -0.00013 0.00070 0.00057 2.94268 R14 2.72929 -0.00036 -0.00024 -0.00043 -0.00066 2.72863 R15 2.09164 -0.00004 0.00029 -0.00016 0.00012 2.09176 R16 2.72842 -0.00017 0.00006 -0.00022 -0.00015 2.72827 R17 2.08782 0.00001 -0.00042 0.00018 -0.00024 2.08758 R18 2.08543 -0.00002 0.00013 0.00008 0.00021 2.08563 R19 2.91817 -0.00004 -0.00025 0.00031 0.00004 2.91822 R20 2.08796 -0.00001 -0.00042 0.00016 -0.00025 2.08770 R21 2.08543 -0.00004 0.00014 0.00002 0.00016 2.08559 R22 2.07735 -0.00006 0.00005 -0.00011 -0.00006 2.07729 R23 2.07885 -0.00023 0.00011 -0.00081 -0.00070 2.07815 R24 2.71874 -0.00023 0.00028 -0.00016 0.00010 2.71884 R25 2.71738 0.00011 -0.00028 0.00075 0.00044 2.71783 A1 1.99979 0.00000 -0.00017 0.00012 -0.00005 1.99974 A2 2.08003 0.00000 -0.00003 0.00011 0.00009 2.08012 A3 2.20323 0.00000 0.00018 -0.00021 -0.00002 2.20320 A4 1.84544 0.00006 -0.00096 0.00041 -0.00058 1.84486 A5 1.97497 -0.00003 0.00016 -0.00017 0.00002 1.97499 A6 1.87478 0.00001 -0.00038 -0.00020 -0.00058 1.87420 A7 1.92808 0.00000 -0.00005 -0.00014 -0.00019 1.92789 A8 1.90598 -0.00008 0.00152 0.00001 0.00155 1.90753 A9 1.93132 0.00003 -0.00026 0.00011 -0.00017 1.93115 A10 1.84610 0.00003 -0.00076 -0.00004 -0.00082 1.84528 A11 1.97445 -0.00001 0.00003 0.00022 0.00027 1.97472 A12 1.87439 0.00003 -0.00050 0.00002 -0.00048 1.87390 A13 1.92807 0.00002 -0.00009 -0.00010 -0.00018 1.92789 A14 1.90595 -0.00008 0.00141 0.00011 0.00154 1.90749 A15 1.93163 0.00001 -0.00007 -0.00020 -0.00029 1.93134 A16 2.00005 -0.00003 -0.00007 -0.00009 -0.00016 1.99988 A17 2.20319 0.00001 0.00015 -0.00016 0.00000 2.20318 A18 2.07984 0.00002 -0.00006 0.00023 0.00017 2.08001 A19 1.95162 0.00004 -0.00116 0.00012 -0.00107 1.95056 A20 1.91486 0.00000 -0.00005 -0.00018 -0.00022 1.91463 A21 1.94578 -0.00006 0.00492 0.00056 0.00559 1.95137 A22 1.99221 -0.00006 0.00085 -0.00056 0.00033 1.99254 A23 1.81657 0.00000 -0.00299 0.00017 -0.00278 1.81379 A24 1.83779 0.00009 -0.00144 -0.00006 -0.00167 1.83613 A25 1.91457 0.00005 0.00000 0.00000 0.00001 1.91459 A26 1.95146 0.00003 -0.00096 0.00021 -0.00078 1.95068 A27 1.94651 -0.00005 0.00480 -0.00005 0.00488 1.95139 A28 1.99197 -0.00005 0.00072 -0.00045 0.00031 1.99229 A29 1.83819 0.00000 -0.00152 -0.00020 -0.00189 1.83630 A30 1.81621 0.00002 -0.00294 0.00048 -0.00243 1.81378 A31 1.90653 -0.00001 0.00081 -0.00010 0.00071 1.90724 A32 1.91196 -0.00001 -0.00042 -0.00010 -0.00053 1.91143 A33 1.91973 0.00000 -0.00005 0.00006 0.00002 1.91975 A34 1.85980 0.00000 -0.00072 -0.00009 -0.00082 1.85898 A35 1.93539 0.00000 0.00089 0.00008 0.00095 1.93634 A36 1.92941 0.00001 -0.00052 0.00015 -0.00037 1.92904 A37 1.91993 0.00000 0.00012 -0.00020 -0.00006 1.91986 A38 1.90614 -0.00001 0.00081 0.00001 0.00081 1.90696 A39 1.91222 -0.00001 -0.00050 -0.00001 -0.00052 1.91170 A40 1.93515 0.00002 0.00095 0.00016 0.00110 1.93625 A41 1.92949 0.00000 -0.00064 0.00026 -0.00038 1.92911 A42 1.85988 0.00000 -0.00076 -0.00022 -0.00097 1.85891 A43 2.01667 -0.00004 -0.00032 0.00018 -0.00015 2.01651 A44 1.90816 0.00010 0.00393 -0.00002 0.00403 1.91218 A45 1.90962 0.00003 0.00287 0.00016 0.00315 1.91277 A46 1.87477 -0.00014 -0.00108 -0.00055 -0.00150 1.87327 A47 1.87380 -0.00003 -0.00104 0.00057 -0.00035 1.87346 A48 1.87571 0.00008 -0.00494 -0.00039 -0.00586 1.86985 A49 1.91387 -0.00006 -0.00413 0.00024 -0.00452 1.90935 A50 1.91434 -0.00018 -0.00389 -0.00007 -0.00459 1.90975 D1 -1.03084 0.00005 -0.00028 -0.00017 -0.00047 -1.03130 D2 3.13971 0.00003 0.00032 -0.00016 0.00014 3.13986 D3 1.00287 0.00000 0.00082 -0.00005 0.00076 1.00363 D4 2.12693 0.00002 0.00068 -0.00191 -0.00124 2.12569 D5 0.01429 -0.00001 0.00128 -0.00190 -0.00063 0.01366 D6 -2.12255 -0.00003 0.00178 -0.00179 -0.00001 -2.12256 D7 0.00035 -0.00002 -0.00086 0.00052 -0.00034 0.00000 D8 -3.12461 -0.00003 -0.00204 0.00135 -0.00068 -3.12529 D9 3.12444 0.00001 -0.00190 0.00241 0.00049 3.12493 D10 -0.00053 0.00001 -0.00309 0.00324 0.00016 -0.00037 D11 -1.25190 0.00001 0.00134 -0.00030 0.00103 -1.25087 D12 0.97686 -0.00004 0.00155 -0.00109 0.00048 0.97734 D13 3.00574 0.00003 0.00267 -0.00094 0.00162 3.00736 D14 0.89088 0.00002 0.00091 -0.00033 0.00058 0.89146 D15 3.11965 -0.00003 0.00111 -0.00112 0.00002 3.11967 D16 -1.13467 0.00003 0.00224 -0.00097 0.00116 -1.13350 D17 3.01883 0.00000 0.00155 -0.00028 0.00127 3.02009 D18 -1.03560 -0.00005 0.00176 -0.00108 0.00071 -1.03488 D19 0.99328 0.00002 0.00288 -0.00093 0.00185 0.99513 D20 -0.95399 -0.00001 0.00015 -0.00065 -0.00049 -0.95448 D21 -3.08158 -0.00002 -0.00163 -0.00072 -0.00234 -3.08392 D22 1.17050 -0.00001 -0.00089 -0.00046 -0.00134 1.16916 D23 1.03954 0.00004 -0.00040 -0.00027 -0.00070 1.03884 D24 -1.08805 0.00002 -0.00219 -0.00035 -0.00255 -1.09060 D25 -3.11916 0.00004 -0.00145 -0.00008 -0.00155 -3.12071 D26 -3.11766 0.00000 0.00037 -0.00038 -0.00002 -3.11768 D27 1.03794 -0.00001 -0.00141 -0.00045 -0.00187 1.03607 D28 -0.99317 0.00000 -0.00067 -0.00019 -0.00087 -0.99404 D29 1.03023 -0.00005 0.00112 -0.00022 0.00091 1.03114 D30 -2.12673 -0.00004 0.00221 -0.00099 0.00122 -2.12550 D31 -3.14021 -0.00001 0.00052 -0.00024 0.00030 -3.13991 D32 -0.01398 0.00000 0.00162 -0.00101 0.00061 -0.01337 D33 -1.00360 0.00002 0.00010 -0.00033 -0.00022 -1.00382 D34 2.12263 0.00003 0.00120 -0.00111 0.00009 2.12272 D35 -0.97535 0.00000 0.00017 -0.00092 -0.00078 -0.97613 D36 1.25275 -0.00001 0.00040 -0.00136 -0.00095 1.25180 D37 -3.00498 0.00000 -0.00082 -0.00065 -0.00137 -3.00634 D38 -3.11790 -0.00002 0.00065 -0.00111 -0.00049 -3.11839 D39 -0.88980 -0.00002 0.00088 -0.00154 -0.00066 -0.89046 D40 1.13566 -0.00002 -0.00034 -0.00084 -0.00108 1.13458 D41 1.03698 0.00001 -0.00013 -0.00087 -0.00103 1.03595 D42 -3.01810 0.00000 0.00010 -0.00130 -0.00120 -3.01930 D43 -0.99264 0.00001 -0.00112 -0.00060 -0.00162 -0.99426 D44 3.08281 0.00000 0.00258 -0.00041 0.00216 3.08497 D45 -1.16930 -0.00001 0.00193 -0.00064 0.00128 -1.16802 D46 0.95479 0.00000 0.00098 -0.00048 0.00050 0.95529 D47 1.08872 -0.00001 0.00302 -0.00043 0.00261 1.09132 D48 3.11979 -0.00001 0.00238 -0.00066 0.00173 3.12152 D49 -1.03930 0.00000 0.00143 -0.00050 0.00095 -1.03835 D50 -1.03743 0.00002 0.00225 -0.00026 0.00200 -1.03543 D51 0.99364 0.00001 0.00160 -0.00048 0.00112 0.99477 D52 3.11774 0.00002 0.00065 -0.00033 0.00034 3.11808 D53 -0.00093 0.00002 -0.00125 0.00138 0.00013 -0.00080 D54 -2.20625 -0.00001 -0.00053 0.00145 0.00092 -2.20532 D55 2.09598 -0.00001 0.00357 0.00122 0.00483 2.10081 D56 2.20502 0.00003 -0.00218 0.00096 -0.00123 2.20379 D57 -0.00029 0.00000 -0.00146 0.00102 -0.00044 -0.00073 D58 -1.98125 0.00000 0.00264 0.00079 0.00347 -1.97778 D59 -2.09690 0.00005 -0.00623 0.00085 -0.00541 -2.10231 D60 1.98097 0.00002 -0.00551 0.00092 -0.00462 1.97635 D61 0.00001 0.00002 -0.00141 0.00068 -0.00071 -0.00070 D62 -1.90566 0.00010 0.03024 0.00035 0.03059 -1.87507 D63 2.27091 0.00009 0.03085 -0.00019 0.03062 2.30153 D64 0.16977 0.00012 0.03192 0.00039 0.03228 0.20205 D65 1.90581 -0.00008 -0.02805 -0.00159 -0.02963 1.87618 D66 -0.16990 -0.00012 -0.02969 -0.00144 -0.03109 -0.20099 D67 -2.27079 -0.00007 -0.02846 -0.00107 -0.02948 -2.30026 D68 -0.00053 0.00000 -0.00096 0.00091 -0.00005 -0.00058 D69 2.10973 0.00000 0.00076 0.00090 0.00165 2.11138 D70 -2.11470 0.00001 0.00001 0.00089 0.00089 -2.11381 D71 -2.11130 0.00001 -0.00252 0.00094 -0.00158 -2.11288 D72 -0.00104 0.00001 -0.00081 0.00093 0.00012 -0.00092 D73 2.05772 0.00001 -0.00156 0.00092 -0.00064 2.05708 D74 2.11313 0.00000 -0.00186 0.00092 -0.00093 2.11220 D75 -2.05980 0.00000 -0.00014 0.00090 0.00077 -2.05903 D76 -0.00104 0.00001 -0.00089 0.00090 0.00001 -0.00103 D77 1.79189 -0.00007 -0.04832 -0.00129 -0.04969 1.74220 D78 -2.29068 -0.00014 -0.04690 -0.00145 -0.04828 -2.33896 D79 -0.27918 -0.00021 -0.05110 -0.00125 -0.05230 -0.33148 D80 -1.79089 0.00002 0.04673 0.00184 0.04863 -1.74225 D81 2.29139 0.00007 0.04597 0.00114 0.04702 2.33841 D82 0.27924 0.00021 0.05018 0.00169 0.05180 0.33105 Item Value Threshold Converged? Maximum Force 0.000359 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.075549 0.001800 NO RMS Displacement 0.012957 0.001200 NO Predicted change in Energy=-3.164254D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.690961 0.272990 0.125837 2 6 0 -1.200109 0.126761 -0.118735 3 6 0 -2.048185 2.588259 -0.035982 4 6 0 -3.127853 1.541217 0.168467 5 1 0 -3.290817 -0.612598 0.261323 6 1 0 -4.142733 1.860084 0.344131 7 6 0 -0.927474 0.820968 -1.482097 8 1 0 -1.328015 0.232442 -2.329514 9 6 0 -1.433861 2.292687 -1.432329 10 1 0 -2.128564 2.560518 -2.251418 11 1 0 -2.434140 3.625094 0.005396 12 1 0 -0.865043 -0.928002 -0.147694 13 6 0 -0.970836 2.361564 1.056086 14 1 0 -0.138918 3.071567 0.900626 15 1 0 -1.397360 2.590447 2.047941 16 6 0 -0.467752 0.902393 1.006642 17 1 0 0.621369 0.866217 0.824943 18 1 0 -0.641143 0.400222 1.974005 19 6 0 0.911444 2.282413 -1.614169 20 1 0 1.392079 2.413907 -0.634344 21 1 0 1.536261 2.527235 -2.485393 22 8 0 0.485788 0.916090 -1.762406 23 8 0 -0.266968 3.103651 -1.687420 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517840 0.000000 3 C 2.408280 2.604813 0.000000 4 C 1.342047 2.408188 1.517821 0.000000 5 H 1.078170 2.249923 3.446448 2.161966 0.000000 6 H 2.161981 3.446403 2.249857 1.078200 2.616634 7 C 2.448595 1.554030 2.543729 2.843377 3.268029 8 H 2.808561 2.216996 3.365830 3.345478 3.358441 9 C 2.843827 2.543896 1.553879 2.448850 3.841539 10 H 3.346702 3.366532 2.217068 2.809519 4.211100 11 H 3.364085 3.711682 1.107114 2.202357 4.330985 12 H 2.202539 1.107083 3.711657 3.364121 2.480152 13 C 2.861177 2.535176 1.550704 2.472562 3.854815 14 H 3.865909 3.291976 2.180853 3.436824 4.890424 15 H 3.276964 3.286814 2.183188 2.761868 4.127551 16 C 2.472777 1.550621 2.535148 2.861254 3.289437 17 H 3.436888 2.180620 3.291373 3.865650 4.220161 18 H 2.762909 2.183297 3.287449 3.278043 3.313587 19 C 4.476910 3.367761 3.368029 4.476951 5.436686 20 H 4.672539 3.495187 3.496263 4.672889 5.647253 21 H 5.456147 4.341781 4.341842 5.456113 6.379943 22 O 3.751102 2.483333 3.492521 4.144569 4.549188 23 O 4.144428 3.491905 2.483065 3.751024 5.172211 6 7 8 9 10 6 H 0.000000 7 C 3.840933 0.000000 8 H 4.209542 1.106758 0.000000 9 C 3.268171 1.557197 2.249613 0.000000 10 H 3.359220 2.249557 2.463111 1.106912 0.000000 11 H 2.479777 3.513660 4.264436 2.200664 2.513943 12 H 4.331116 2.200779 2.514222 3.513784 4.265198 13 C 3.289270 2.969459 4.015349 2.532063 3.509915 14 H 4.219942 3.371111 4.461882 2.779606 3.762346 15 H 3.312623 3.976558 4.972637 3.493175 4.361198 16 C 3.855072 2.532152 3.509818 2.968983 4.015300 17 H 4.890360 2.779099 3.761963 3.369579 4.460581 18 H 4.129022 3.493373 4.361218 3.976548 4.973279 19 C 5.436728 2.352633 3.119179 2.352366 3.118506 20 H 5.647857 2.938786 3.877022 2.938947 3.877029 21 H 6.379833 3.160370 3.673479 3.159997 3.672437 22 O 5.172217 1.443928 2.019620 2.385167 3.126997 23 O 4.549200 2.385176 3.127610 1.443736 2.019561 11 12 13 14 15 11 H 0.000000 12 H 4.818319 0.000000 13 C 2.200391 3.504500 0.000000 14 H 2.525049 4.197950 1.104699 0.000000 15 H 2.513444 4.181346 1.103670 1.769600 0.000000 16 C 3.504609 2.200154 1.544253 2.196517 2.190434 17 H 4.197523 2.524809 2.196498 2.333953 2.923006 18 H 4.182112 2.513148 2.190464 2.922406 2.318279 19 C 3.952052 3.951357 3.267951 2.837291 4.340105 20 H 4.064013 4.061993 2.905798 2.265526 3.873860 21 H 4.813877 4.813498 4.342241 3.816759 5.400115 22 O 4.357730 2.798699 3.486408 3.482539 4.568201 23 O 2.798959 4.356912 2.927960 2.591411 3.936253 16 17 18 19 20 16 C 0.000000 17 H 1.104766 0.000000 18 H 1.103644 1.769585 0.000000 19 C 3.267306 2.835316 4.339143 0.000000 20 H 2.904563 2.262489 3.872003 1.099253 0.000000 21 H 4.341715 3.815014 5.399213 1.099712 1.860111 22 O 2.928660 2.591378 3.936605 1.438748 2.082629 23 O 3.484799 3.479543 4.566680 1.438211 2.082583 21 22 23 21 H 0.000000 22 O 2.054749 0.000000 23 O 2.054422 2.314668 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 2.021033 0.671863 -0.658143 2 6 0 0.792441 1.302489 -0.028295 3 6 0 0.792899 -1.302323 -0.030379 4 6 0 2.021222 -0.670184 -0.659189 5 1 0 2.801448 1.309565 -1.041209 6 1 0 2.801707 -1.307068 -1.043554 7 6 0 -0.417607 0.779000 -0.850944 8 1 0 -0.454776 1.232461 -1.859857 9 6 0 -0.417669 -0.778196 -0.851572 10 1 0 -0.455619 -1.230650 -1.861077 11 1 0 0.818628 -2.409073 -0.042417 12 1 0 0.817476 2.409244 -0.038354 13 6 0 0.693096 -0.773213 1.423844 14 1 0 -0.225076 -1.168895 1.893691 15 1 0 1.540273 -1.160206 2.015971 16 6 0 0.692333 0.771040 1.424966 17 1 0 -0.226752 1.165057 1.894584 18 1 0 1.538475 1.158071 2.018498 19 6 0 -2.291238 -0.000408 0.339397 20 1 0 -2.107981 -0.000145 1.423267 21 1 0 -3.348660 -0.000597 0.037364 22 8 0 -1.676415 1.157448 -0.253359 23 8 0 -1.675860 -1.157220 -0.253517 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9944469 1.1852573 1.0827432 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 389.2019992912 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\ps4615\Desktop\TS comp lab\Exercise 2 - exo - real\start from product\product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000141 -0.000294 -0.000056 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = -0.113669972150 A.U. after 11 cycles NFock= 10 Conv=0.44D-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 0.000073851 0.000009851 0.000056319 2 6 -0.000061397 0.000084506 -0.000115704 3 6 0.000009709 -0.000059457 -0.000033013 4 6 0.000018583 0.000024063 0.000001461 5 1 0.000006134 -0.000000751 -0.000014973 6 1 0.000015543 -0.000002249 -0.000001766 7 6 0.000110398 -0.000307332 0.000043379 8 1 -0.000047759 0.000027056 -0.000025077 9 6 -0.000272705 0.000186479 -0.000002659 10 1 0.000005692 -0.000055878 0.000023492 11 1 0.000000115 0.000001665 0.000004089 12 1 -0.000018455 -0.000018374 -0.000009220 13 6 -0.000068799 -0.000071429 0.000042986 14 1 0.000015147 0.000019289 -0.000007166 15 1 0.000014685 0.000002798 -0.000017574 16 6 -0.000043366 0.000041410 0.000043111 17 1 0.000012101 -0.000002822 0.000011793 18 1 -0.000003728 0.000002673 -0.000019782 19 6 0.000435832 -0.000080201 -0.000189675 20 1 -0.000017854 0.000010968 -0.000072512 21 1 -0.000091388 -0.000039877 0.000116916 22 8 -0.000039679 0.000116410 0.000107783 23 8 -0.000052659 0.000111202 0.000057793 ------------------------------------------------------------------- Cartesian Forces: Max 0.000435832 RMS 0.000092540 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000230440 RMS 0.000039475 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 18 19 20 21 22 23 24 DE= -2.24D-05 DEPred=-3.16D-05 R= 7.07D-01 TightC=F SS= 1.41D+00 RLast= 1.44D-01 DXNew= 1.2579D+00 4.3255D-01 Trust test= 7.07D-01 RLast= 1.44D-01 DXMaxT set to 7.48D-01 ITU= 1 1 1 -1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 0 Eigenvalues --- 0.00311 0.00485 0.00737 0.00986 0.01360 Eigenvalues --- 0.02122 0.02246 0.02728 0.03213 0.03531 Eigenvalues --- 0.03907 0.04426 0.04594 0.04999 0.05186 Eigenvalues --- 0.05246 0.05363 0.05793 0.06648 0.06994 Eigenvalues --- 0.07315 0.07811 0.07887 0.07932 0.08013 Eigenvalues --- 0.08355 0.08523 0.08883 0.09337 0.09974 Eigenvalues --- 0.10766 0.11922 0.12327 0.15948 0.16014 Eigenvalues --- 0.16106 0.18823 0.24375 0.24838 0.26193 Eigenvalues --- 0.27000 0.27290 0.27448 0.28208 0.28756 Eigenvalues --- 0.30187 0.31022 0.31259 0.31471 0.31498 Eigenvalues --- 0.31573 0.31581 0.31587 0.31614 0.31726 Eigenvalues --- 0.31813 0.32394 0.34865 0.36443 0.38666 Eigenvalues --- 0.44495 0.55052 0.61300 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-5.36948548D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.10483 -0.23883 0.07733 0.09477 -0.03811 Iteration 1 RMS(Cart)= 0.00475517 RMS(Int)= 0.00009930 Iteration 2 RMS(Cart)= 0.00003121 RMS(Int)= 0.00009611 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009611 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86830 -0.00007 -0.00005 -0.00020 -0.00027 2.86803 R2 2.53610 -0.00001 -0.00010 0.00011 -0.00003 2.53607 R3 2.03745 0.00000 0.00004 -0.00003 0.00001 2.03745 R4 2.93669 -0.00007 -0.00007 -0.00034 -0.00040 2.93629 R5 2.09208 0.00001 0.00004 0.00001 0.00006 2.09214 R6 2.93025 0.00002 0.00016 -0.00006 0.00011 2.93036 R7 2.86827 -0.00005 -0.00007 -0.00014 -0.00023 2.86804 R8 2.93641 -0.00002 -0.00001 -0.00013 -0.00013 2.93628 R9 2.09214 0.00000 -0.00001 0.00002 0.00001 2.09215 R10 2.93041 -0.00002 0.00013 -0.00016 -0.00003 2.93038 R11 2.03750 -0.00002 0.00000 -0.00004 -0.00004 2.03746 R12 2.09147 0.00002 -0.00005 0.00004 -0.00001 2.09146 R13 2.94268 0.00014 0.00022 0.00010 0.00031 2.94299 R14 2.72863 0.00006 0.00014 -0.00018 -0.00005 2.72858 R15 2.09176 -0.00003 -0.00014 -0.00008 -0.00022 2.09154 R16 2.72827 0.00016 0.00015 0.00009 0.00022 2.72849 R17 2.08758 0.00002 0.00018 0.00001 0.00019 2.08777 R18 2.08563 -0.00002 -0.00005 -0.00010 -0.00015 2.08548 R19 2.91822 -0.00003 0.00003 -0.00025 -0.00019 2.91802 R20 2.08770 0.00001 0.00018 -0.00005 0.00013 2.08783 R21 2.08559 -0.00002 -0.00009 -0.00006 -0.00015 2.08543 R22 2.07729 -0.00007 -0.00002 -0.00015 -0.00017 2.07711 R23 2.07815 -0.00015 -0.00041 -0.00007 -0.00048 2.07768 R24 2.71884 -0.00001 -0.00020 -0.00015 -0.00032 2.71852 R25 2.71783 0.00023 0.00040 0.00007 0.00049 2.71832 A1 1.99974 0.00002 0.00012 -0.00002 0.00011 1.99985 A2 2.08012 -0.00002 0.00000 -0.00009 -0.00009 2.08003 A3 2.20320 0.00000 -0.00012 0.00011 -0.00001 2.20319 A4 1.84486 0.00002 0.00054 0.00010 0.00067 1.84553 A5 1.97499 0.00000 -0.00011 -0.00011 -0.00024 1.97475 A6 1.87420 -0.00005 -0.00006 -0.00010 -0.00016 1.87404 A7 1.92789 -0.00003 0.00002 -0.00001 0.00001 1.92791 A8 1.90753 0.00004 -0.00052 0.00005 -0.00048 1.90704 A9 1.93115 0.00001 0.00011 0.00006 0.00019 1.93134 A10 1.84528 0.00000 0.00006 0.00010 0.00019 1.84547 A11 1.97472 0.00001 0.00011 -0.00005 0.00004 1.97476 A12 1.87390 -0.00004 0.00022 -0.00012 0.00011 1.87401 A13 1.92789 -0.00001 -0.00006 0.00010 0.00003 1.92792 A14 1.90749 0.00004 -0.00038 0.00004 -0.00037 1.90712 A15 1.93134 0.00000 0.00004 -0.00007 -0.00001 1.93133 A16 1.99988 0.00000 -0.00001 -0.00005 -0.00005 1.99984 A17 2.20318 0.00000 -0.00008 0.00010 0.00002 2.20320 A18 2.08001 0.00000 0.00009 -0.00006 0.00003 2.08003 A19 1.95056 0.00000 0.00043 0.00009 0.00055 1.95110 A20 1.91463 -0.00003 -0.00003 -0.00003 -0.00007 1.91457 A21 1.95137 0.00005 -0.00163 0.00005 -0.00170 1.94967 A22 1.99254 -0.00001 -0.00044 -0.00019 -0.00068 1.99186 A23 1.81379 0.00001 0.00122 0.00008 0.00125 1.81504 A24 1.83613 -0.00002 0.00041 0.00002 0.00061 1.83674 A25 1.91459 -0.00002 0.00001 -0.00001 -0.00001 1.91458 A26 1.95068 0.00000 0.00022 0.00012 0.00036 1.95104 A27 1.95139 0.00007 -0.00152 0.00010 -0.00154 1.94984 A28 1.99229 0.00000 -0.00038 -0.00012 -0.00053 1.99175 A29 1.83630 -0.00005 0.00039 -0.00008 0.00049 1.83679 A30 1.81378 0.00001 0.00127 -0.00002 0.00121 1.81499 A31 1.90724 0.00000 -0.00034 -0.00010 -0.00043 1.90681 A32 1.91143 0.00000 0.00016 0.00008 0.00024 1.91167 A33 1.91975 0.00001 0.00008 0.00000 0.00007 1.91983 A34 1.85898 0.00000 0.00023 0.00002 0.00025 1.85923 A35 1.93634 0.00000 -0.00035 -0.00005 -0.00039 1.93596 A36 1.92904 0.00001 0.00022 0.00005 0.00026 1.92930 A37 1.91986 0.00000 -0.00008 0.00005 -0.00004 1.91982 A38 1.90696 0.00000 -0.00023 0.00003 -0.00019 1.90677 A39 1.91170 0.00000 0.00013 -0.00008 0.00005 1.91175 A40 1.93625 0.00000 -0.00028 -0.00003 -0.00030 1.93595 A41 1.92911 0.00000 0.00023 -0.00002 0.00021 1.92932 A42 1.85891 0.00000 0.00024 0.00005 0.00028 1.85919 A43 2.01651 -0.00001 0.00007 -0.00012 -0.00005 2.01646 A44 1.91218 0.00002 -0.00121 0.00035 -0.00098 1.91120 A45 1.91277 0.00000 -0.00130 -0.00009 -0.00151 1.91126 A46 1.87327 0.00004 0.00060 0.00006 0.00053 1.87381 A47 1.87346 0.00005 0.00062 -0.00019 0.00031 1.87376 A48 1.86985 -0.00011 0.00139 0.00000 0.00194 1.87179 A49 1.90935 0.00015 0.00142 0.00008 0.00217 1.91152 A50 1.90975 0.00006 0.00120 -0.00004 0.00179 1.91154 D1 -1.03130 -0.00002 0.00055 -0.00017 0.00040 -1.03091 D2 3.13986 0.00000 0.00023 -0.00017 0.00007 3.13993 D3 1.00363 0.00002 0.00020 -0.00011 0.00010 1.00373 D4 2.12569 -0.00003 0.00041 -0.00010 0.00032 2.12601 D5 0.01366 -0.00001 0.00008 -0.00009 -0.00001 0.01366 D6 -2.12256 0.00001 0.00005 -0.00003 0.00002 -2.12254 D7 0.00000 -0.00001 -0.00027 0.00023 -0.00005 -0.00004 D8 -3.12529 -0.00001 -0.00048 0.00059 0.00009 -3.12520 D9 3.12493 0.00000 -0.00011 0.00014 0.00004 3.12497 D10 -0.00037 0.00000 -0.00032 0.00050 0.00017 -0.00020 D11 -1.25087 0.00002 -0.00064 0.00020 -0.00043 -1.25130 D12 0.97734 -0.00001 -0.00092 -0.00002 -0.00096 0.97638 D13 3.00736 -0.00002 -0.00140 0.00002 -0.00126 3.00609 D14 0.89146 0.00002 -0.00042 0.00013 -0.00029 0.89117 D15 3.11967 -0.00001 -0.00070 -0.00009 -0.00082 3.11885 D16 -1.13350 -0.00003 -0.00118 -0.00005 -0.00112 -1.13463 D17 3.02009 0.00004 -0.00060 0.00023 -0.00036 3.01973 D18 -1.03488 0.00001 -0.00088 0.00002 -0.00089 -1.03578 D19 0.99513 0.00000 -0.00136 0.00005 -0.00120 0.99393 D20 -0.95448 -0.00001 -0.00021 -0.00012 -0.00032 -0.95481 D21 -3.08392 -0.00002 0.00034 -0.00013 0.00020 -3.08373 D22 1.16916 -0.00001 0.00011 -0.00017 -0.00006 1.16909 D23 1.03884 0.00001 0.00014 -0.00003 0.00014 1.03898 D24 -1.09060 0.00000 0.00068 -0.00004 0.00066 -1.08994 D25 -3.12071 0.00001 0.00046 -0.00007 0.00040 -3.12031 D26 -3.11768 0.00001 -0.00010 0.00004 -0.00004 -3.11772 D27 1.03607 0.00001 0.00044 0.00003 0.00048 1.03655 D28 -0.99404 0.00001 0.00022 -0.00001 0.00022 -0.99382 D29 1.03114 0.00001 0.00009 -0.00021 -0.00014 1.03100 D30 -2.12550 0.00001 0.00028 -0.00055 -0.00027 -2.12578 D31 -3.13991 0.00001 0.00012 -0.00005 0.00005 -3.13986 D32 -0.01337 0.00000 0.00031 -0.00038 -0.00008 -0.01345 D33 -1.00382 -0.00002 0.00039 -0.00025 0.00014 -1.00368 D34 2.12272 -0.00002 0.00059 -0.00058 0.00001 2.12273 D35 -0.97613 0.00000 -0.00042 0.00000 -0.00040 -0.97653 D36 1.25180 -0.00001 -0.00075 -0.00007 -0.00083 1.25097 D37 -3.00634 0.00004 0.00000 0.00005 -0.00007 -3.00642 D38 -3.11839 -0.00001 -0.00056 -0.00006 -0.00059 -3.11898 D39 -0.89046 -0.00002 -0.00089 -0.00014 -0.00102 -0.89148 D40 1.13458 0.00003 -0.00014 -0.00002 -0.00026 1.13432 D41 1.03595 -0.00002 -0.00031 -0.00007 -0.00035 1.03561 D42 -3.01930 -0.00003 -0.00064 -0.00014 -0.00078 -3.02008 D43 -0.99426 0.00001 0.00011 -0.00002 -0.00002 -0.99428 D44 3.08497 0.00001 -0.00105 -0.00005 -0.00110 3.08387 D45 -1.16802 0.00000 -0.00088 -0.00004 -0.00091 -1.16893 D46 0.95529 0.00001 -0.00045 0.00007 -0.00038 0.95491 D47 1.09132 0.00001 -0.00105 -0.00013 -0.00119 1.09013 D48 3.12152 0.00000 -0.00087 -0.00011 -0.00100 3.12052 D49 -1.03835 0.00001 -0.00045 0.00000 -0.00048 -1.03883 D50 -1.03543 0.00000 -0.00074 -0.00023 -0.00098 -1.03641 D51 0.99477 -0.00001 -0.00056 -0.00022 -0.00079 0.99398 D52 3.11808 0.00000 -0.00014 -0.00011 -0.00027 3.11781 D53 -0.00080 0.00001 0.00082 0.00007 0.00089 0.00009 D54 -2.20532 0.00003 0.00082 0.00001 0.00083 -2.20450 D55 2.10081 0.00005 -0.00076 0.00013 -0.00066 2.10015 D56 2.20379 -0.00002 0.00103 0.00001 0.00104 2.20484 D57 -0.00073 0.00000 0.00103 -0.00005 0.00098 0.00025 D58 -1.97778 0.00002 -0.00055 0.00007 -0.00051 -1.97829 D59 -2.10231 -0.00002 0.00253 0.00002 0.00259 -2.09972 D60 1.97635 -0.00001 0.00253 -0.00004 0.00253 1.97888 D61 -0.00070 0.00001 0.00095 0.00008 0.00104 0.00033 D62 -1.87507 0.00000 -0.01148 -0.00003 -0.01150 -1.88657 D63 2.30153 -0.00004 -0.01187 -0.00021 -0.01203 2.28950 D64 0.20205 -0.00002 -0.01213 -0.00004 -0.01212 0.18993 D65 1.87618 0.00000 0.01005 -0.00009 0.00995 1.88614 D66 -0.20099 0.00002 0.01061 -0.00008 0.01049 -0.19050 D67 -2.30026 0.00004 0.01027 0.00009 0.01032 -2.28994 D68 -0.00058 0.00000 0.00042 0.00008 0.00050 -0.00008 D69 2.11138 0.00001 -0.00010 0.00013 0.00003 2.11141 D70 -2.11381 0.00000 0.00016 0.00016 0.00033 -2.11348 D71 -2.11288 0.00000 0.00102 0.00023 0.00124 -2.11163 D72 -0.00092 0.00001 0.00050 0.00028 0.00078 -0.00014 D73 2.05708 0.00001 0.00076 0.00031 0.00108 2.05815 D74 2.11220 0.00000 0.00081 0.00021 0.00102 2.11322 D75 -2.05903 0.00001 0.00029 0.00026 0.00055 -2.05848 D76 -0.00103 0.00001 0.00056 0.00029 0.00085 -0.00018 D77 1.74220 0.00000 0.01758 0.00007 0.01773 1.75993 D78 -2.33896 0.00004 0.01729 0.00018 0.01739 -2.32157 D79 -0.33148 0.00006 0.01901 -0.00002 0.01895 -0.31253 D80 -1.74225 -0.00002 -0.01702 -0.00031 -0.01740 -1.75965 D81 2.33841 -0.00004 -0.01668 0.00003 -0.01657 2.32184 D82 0.33105 -0.00006 -0.01839 0.00006 -0.01829 0.31276 Item Value Threshold Converged? Maximum Force 0.000230 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.027136 0.001800 NO RMS Displacement 0.004753 0.001200 NO Predicted change in Energy=-6.791059D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.692108 0.272773 0.124916 2 6 0 -1.201122 0.126345 -0.117807 3 6 0 -2.048880 2.587898 -0.034856 4 6 0 -3.128901 1.541013 0.167625 5 1 0 -3.292263 -0.612812 0.259129 6 1 0 -4.143925 1.859923 0.342234 7 6 0 -0.925524 0.821334 -1.479934 8 1 0 -1.324226 0.233905 -2.328971 9 6 0 -1.432463 2.293046 -1.430359 10 1 0 -2.125881 2.560421 -2.250531 11 1 0 -2.434669 3.624797 0.006582 12 1 0 -0.866503 -0.928588 -0.146879 13 6 0 -0.972826 2.360478 1.058317 14 1 0 -0.140273 3.069953 0.903142 15 1 0 -1.399925 2.589683 2.049760 16 6 0 -0.470215 0.901244 1.009095 17 1 0 0.619177 0.865067 0.828617 18 1 0 -0.645057 0.398650 1.975884 19 6 0 0.914048 2.283879 -1.619827 20 1 0 1.406439 2.420916 -0.646725 21 1 0 1.527787 2.524836 -2.499642 22 8 0 0.488841 0.916200 -1.754583 23 8 0 -0.265324 3.105162 -1.681290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517695 0.000000 3 C 2.408127 2.604768 0.000000 4 C 1.342030 2.408130 1.517700 0.000000 5 H 1.078174 2.249735 3.446299 2.161949 0.000000 6 H 2.161953 3.446305 2.249746 1.078176 2.616611 7 C 2.448935 1.553819 2.543801 2.843810 3.268420 8 H 2.809657 2.217199 3.365913 3.346397 3.359815 9 C 2.843781 2.543797 1.553813 2.448879 3.841515 10 H 3.346146 3.365771 2.217182 2.809399 4.210493 11 H 3.363978 3.711641 1.107118 2.202283 4.330887 12 H 2.202266 1.107112 3.711635 3.363969 2.479691 13 C 2.861063 2.535101 1.550690 2.472552 3.854730 14 H 3.865452 3.291286 2.180596 3.436647 4.890047 15 H 3.277627 3.287234 2.183294 2.762517 4.128351 16 C 2.472561 1.550678 2.535117 2.861116 3.289191 17 H 3.436658 2.180577 3.291239 3.865475 4.219930 18 H 2.762671 2.183324 3.287340 3.277846 3.313308 19 C 4.482526 3.374160 3.373944 4.482440 5.441907 20 H 4.691273 3.513429 3.513046 4.691130 5.665852 21 H 5.455970 4.344288 4.344155 5.455911 6.378756 22 O 3.750327 2.481709 3.491712 4.144071 4.548589 23 O 4.144164 3.491926 2.481809 3.750350 5.172129 6 7 8 9 10 6 H 0.000000 7 C 3.841492 0.000000 8 H 4.210697 1.106752 0.000000 9 C 3.268288 1.557363 2.249285 0.000000 10 H 3.359409 2.249244 2.462007 1.106797 0.000000 11 H 2.479718 3.513780 4.264510 2.200631 2.514519 12 H 4.330879 2.200624 2.514444 3.513767 4.264337 13 C 3.289255 2.968824 4.014911 2.531663 3.509699 14 H 4.219955 3.369266 4.459985 2.778231 3.761371 15 H 3.313266 3.976286 4.972797 3.492890 4.361235 16 C 3.854856 2.531591 3.509610 2.968833 4.014879 17 H 4.890137 2.778025 3.761056 3.369172 4.459901 18 H 4.128705 3.492850 4.361214 3.976335 4.972794 19 C 5.441737 2.354280 3.116914 2.354165 3.116958 20 H 5.665623 2.948042 3.881945 2.947846 3.881873 21 H 6.378611 3.156019 3.662168 3.155974 3.662323 22 O 5.172017 1.443905 2.020559 2.385840 3.128289 23 O 4.548496 2.385849 3.128080 1.443853 2.020507 11 12 13 14 15 11 H 0.000000 12 H 4.818300 0.000000 13 C 2.200371 3.504533 0.000000 14 H 2.525059 4.197414 1.104799 0.000000 15 H 2.513311 4.181865 1.103589 1.769779 0.000000 16 C 3.504547 2.200365 1.544151 2.196221 2.190473 17 H 4.197359 2.525081 2.196244 2.333204 2.922715 18 H 4.181972 2.513309 2.190464 2.922575 2.318601 19 C 3.956914 3.957257 3.276982 2.845149 4.349006 20 H 4.078020 4.078638 2.927750 2.283780 3.895535 21 H 4.815820 4.816041 4.351913 3.828643 5.410430 22 O 4.357190 2.797304 3.483505 3.478208 4.565195 23 O 2.797319 4.357404 2.925843 2.587695 3.933672 16 17 18 19 20 16 C 0.000000 17 H 1.104833 0.000000 18 H 1.103564 1.769762 0.000000 19 C 3.277055 2.845145 4.349027 0.000000 20 H 2.927963 2.284093 3.895674 1.099161 0.000000 21 H 4.351929 3.828539 5.410384 1.099459 1.859791 22 O 2.925393 2.586991 3.933188 1.438578 2.081707 23 O 3.483878 3.478505 4.565559 1.438472 2.081660 21 22 23 21 H 0.000000 22 O 2.054807 0.000000 23 O 2.054683 2.316395 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 2.021559 0.670718 -0.659543 2 6 0 0.793545 1.302354 -0.029929 3 6 0 0.793330 -1.302414 -0.029243 4 6 0 2.021440 -0.671312 -0.659219 5 1 0 2.801941 1.307844 -1.043646 6 1 0 2.801632 -1.308767 -1.043166 7 6 0 -0.417542 0.778536 -0.850438 8 1 0 -0.456306 1.230680 -1.859875 9 6 0 -0.417621 -0.778827 -0.850090 10 1 0 -0.456182 -1.231327 -1.859425 11 1 0 0.818735 -2.409188 -0.040074 12 1 0 0.819136 2.409112 -0.041367 13 6 0 0.694078 -0.771703 1.424419 14 1 0 -0.224788 -1.166063 1.894255 15 1 0 1.540706 -1.158799 2.017113 16 6 0 0.694138 0.772448 1.424004 17 1 0 -0.224794 1.167141 1.893511 18 1 0 1.540665 1.159802 2.016628 19 6 0 -2.297919 0.000041 0.333100 20 1 0 -2.130112 0.000077 1.419376 21 1 0 -3.350711 0.000104 0.016178 22 8 0 -1.674246 1.158219 -0.249275 23 8 0 -1.674501 -1.158177 -0.249209 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9952848 1.1845740 1.0816503 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 389.1571833265 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\ps4615\Desktop\TS comp lab\Exercise 2 - exo - real\start from product\product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000429 0.000078 0.000095 Ang= 0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = -0.113670261240 A.U. after 10 cycles NFock= 9 Conv=0.67D-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 -0.000017106 -0.000012987 0.000011460 2 6 -0.000003329 0.000007164 -0.000026138 3 6 0.000005908 -0.000004723 -0.000025657 4 6 -0.000023305 0.000000660 0.000004141 5 1 -0.000002179 -0.000001544 -0.000004690 6 1 0.000000310 0.000000032 0.000002786 7 6 0.000101207 0.000035812 0.000062325 8 1 0.000000826 0.000001147 -0.000010998 9 6 0.000051824 0.000015622 0.000035747 10 1 0.000009253 0.000002095 0.000000092 11 1 -0.000001590 0.000007087 0.000000446 12 1 0.000004434 -0.000010058 0.000000628 13 6 0.000015217 -0.000001602 0.000003754 14 1 -0.000000262 0.000006016 0.000000699 15 1 0.000004442 0.000003370 -0.000002992 16 6 0.000029211 0.000018229 0.000001022 17 1 -0.000008182 -0.000002945 0.000002221 18 1 -0.000000103 -0.000005995 0.000003563 19 6 -0.000036079 -0.000056873 0.000172426 20 1 -0.000012423 -0.000007114 -0.000017127 21 1 0.000002347 -0.000004137 0.000004700 22 8 -0.000054703 0.000013345 -0.000112264 23 8 -0.000065718 -0.000002604 -0.000106144 ------------------------------------------------------------------- Cartesian Forces: Max 0.000172426 RMS 0.000036210 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000084387 RMS 0.000016099 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 18 19 20 21 22 23 24 25 DE= -2.89D-07 DEPred=-6.79D-07 R= 4.26D-01 Trust test= 4.26D-01 RLast= 5.19D-02 DXMaxT set to 7.48D-01 ITU= 0 1 1 1 -1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 0 Eigenvalues --- 0.00353 0.00483 0.00735 0.00994 0.01359 Eigenvalues --- 0.02123 0.02245 0.02693 0.03213 0.03565 Eigenvalues --- 0.03947 0.04428 0.04573 0.04998 0.05188 Eigenvalues --- 0.05245 0.05364 0.05795 0.06625 0.07170 Eigenvalues --- 0.07303 0.07812 0.07850 0.07936 0.08017 Eigenvalues --- 0.08358 0.08509 0.08955 0.09457 0.09973 Eigenvalues --- 0.10764 0.11901 0.12341 0.15933 0.16019 Eigenvalues --- 0.16103 0.18841 0.23814 0.24789 0.25956 Eigenvalues --- 0.27009 0.27265 0.27615 0.27798 0.29094 Eigenvalues --- 0.30160 0.30923 0.31130 0.31473 0.31524 Eigenvalues --- 0.31575 0.31581 0.31583 0.31619 0.31744 Eigenvalues --- 0.31874 0.32367 0.33791 0.36499 0.37496 Eigenvalues --- 0.45235 0.55752 0.61311 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda=-2.00523184D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.96347 0.28078 -0.30977 0.05765 0.00787 Iteration 1 RMS(Cart)= 0.00212116 RMS(Int)= 0.00001322 Iteration 2 RMS(Cart)= 0.00000661 RMS(Int)= 0.00001214 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001214 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86803 0.00002 0.00007 0.00003 0.00009 2.86812 R2 2.53607 0.00001 0.00002 0.00001 0.00002 2.53609 R3 2.03745 0.00000 0.00000 0.00000 0.00000 2.03745 R4 2.93629 -0.00001 -0.00002 -0.00002 -0.00004 2.93625 R5 2.09214 0.00001 0.00003 0.00002 0.00004 2.09218 R6 2.93036 0.00002 0.00001 0.00004 0.00005 2.93041 R7 2.86804 0.00002 0.00007 0.00002 0.00009 2.86812 R8 2.93628 -0.00002 -0.00003 -0.00001 -0.00004 2.93624 R9 2.09215 0.00001 0.00001 0.00002 0.00003 2.09218 R10 2.93038 0.00002 0.00002 0.00002 0.00004 2.93042 R11 2.03746 0.00000 -0.00001 0.00000 -0.00001 2.03745 R12 2.09146 0.00001 0.00007 0.00000 0.00007 2.09153 R13 2.94299 -0.00001 0.00015 0.00005 0.00020 2.94319 R14 2.72858 -0.00008 -0.00011 -0.00001 -0.00012 2.72846 R15 2.09154 -0.00001 0.00001 -0.00001 0.00000 2.09155 R16 2.72849 -0.00007 -0.00001 -0.00002 -0.00004 2.72845 R17 2.08777 0.00000 -0.00003 0.00001 -0.00002 2.08775 R18 2.08548 0.00000 0.00004 -0.00001 0.00003 2.08551 R19 2.91802 0.00001 0.00003 -0.00002 0.00002 2.91804 R20 2.08783 -0.00001 -0.00004 -0.00002 -0.00006 2.08777 R21 2.08543 0.00001 0.00003 0.00003 0.00006 2.08549 R22 2.07711 -0.00002 -0.00001 -0.00008 -0.00009 2.07702 R23 2.07768 0.00000 -0.00015 0.00005 -0.00010 2.07757 R24 2.71852 -0.00004 0.00003 -0.00004 -0.00001 2.71851 R25 2.71832 0.00001 0.00010 0.00008 0.00018 2.71850 A1 1.99985 0.00000 0.00000 -0.00003 -0.00002 1.99983 A2 2.08003 0.00000 0.00002 -0.00001 0.00002 2.08004 A3 2.20319 0.00000 -0.00002 0.00003 0.00001 2.20320 A4 1.84553 0.00001 -0.00009 -0.00001 -0.00009 1.84544 A5 1.97475 -0.00001 0.00000 -0.00003 -0.00003 1.97472 A6 1.87404 0.00001 -0.00011 -0.00002 -0.00012 1.87392 A7 1.92791 0.00000 -0.00004 0.00003 -0.00001 1.92790 A8 1.90704 -0.00002 0.00027 0.00005 0.00031 1.90736 A9 1.93134 0.00000 -0.00002 -0.00002 -0.00004 1.93130 A10 1.84547 0.00001 -0.00015 0.00007 -0.00007 1.84540 A11 1.97476 -0.00001 0.00006 -0.00006 -0.00001 1.97475 A12 1.87401 0.00001 -0.00008 -0.00004 -0.00011 1.87390 A13 1.92792 0.00000 -0.00003 0.00000 -0.00003 1.92789 A14 1.90712 -0.00002 0.00027 0.00002 0.00029 1.90741 A15 1.93133 0.00000 -0.00006 0.00001 -0.00005 1.93128 A16 1.99984 0.00000 -0.00003 0.00000 -0.00003 1.99981 A17 2.20320 0.00000 -0.00001 0.00002 0.00001 2.20321 A18 2.08003 0.00000 0.00004 -0.00002 0.00002 2.08006 A19 1.95110 0.00001 -0.00017 0.00005 -0.00012 1.95099 A20 1.91457 0.00000 -0.00005 0.00001 -0.00004 1.91453 A21 1.94967 -0.00002 0.00097 0.00006 0.00102 1.95069 A22 1.99186 -0.00002 0.00003 -0.00009 -0.00007 1.99180 A23 1.81504 0.00000 -0.00044 -0.00002 -0.00047 1.81458 A24 1.83674 0.00002 -0.00031 -0.00001 -0.00030 1.83644 A25 1.91458 0.00001 0.00000 -0.00004 -0.00004 1.91454 A26 1.95104 0.00001 -0.00012 0.00004 -0.00008 1.95096 A27 1.94984 -0.00002 0.00084 0.00006 0.00089 1.95073 A28 1.99175 -0.00001 0.00005 -0.00004 0.00001 1.99176 A29 1.83679 0.00001 -0.00037 0.00001 -0.00034 1.83645 A30 1.81499 0.00000 -0.00038 -0.00003 -0.00042 1.81457 A31 1.90681 0.00000 0.00012 0.00001 0.00013 1.90694 A32 1.91167 0.00000 -0.00010 0.00003 -0.00007 1.91160 A33 1.91983 0.00000 0.00001 -0.00002 -0.00001 1.91981 A34 1.85923 0.00000 -0.00015 -0.00002 -0.00018 1.85905 A35 1.93596 0.00000 0.00018 0.00001 0.00019 1.93614 A36 1.92930 0.00000 -0.00006 0.00000 -0.00006 1.92924 A37 1.91982 0.00000 -0.00002 0.00000 -0.00002 1.91980 A38 1.90677 0.00000 0.00014 0.00001 0.00015 1.90691 A39 1.91175 0.00000 -0.00010 0.00000 -0.00010 1.91165 A40 1.93595 0.00000 0.00020 -0.00002 0.00019 1.93614 A41 1.92932 0.00000 -0.00005 0.00000 -0.00005 1.92926 A42 1.85919 0.00000 -0.00018 0.00001 -0.00017 1.85902 A43 2.01646 0.00000 -0.00002 0.00005 0.00003 2.01649 A44 1.91120 0.00001 0.00067 -0.00001 0.00065 1.91185 A45 1.91126 0.00002 0.00057 0.00006 0.00061 1.91188 A46 1.87381 -0.00003 -0.00025 0.00005 -0.00022 1.87359 A47 1.87376 -0.00003 0.00001 -0.00016 -0.00016 1.87360 A48 1.87179 0.00003 -0.00111 0.00000 -0.00103 1.87075 A49 1.91152 -0.00003 -0.00084 0.00000 -0.00076 1.91077 A50 1.91154 -0.00005 -0.00084 -0.00003 -0.00079 1.91075 D1 -1.03091 0.00001 -0.00010 -0.00005 -0.00015 -1.03105 D2 3.13993 0.00000 0.00002 -0.00007 -0.00005 3.13988 D3 1.00373 0.00000 0.00012 -0.00001 0.00011 1.00384 D4 2.12601 0.00001 -0.00037 0.00009 -0.00027 2.12573 D5 0.01366 0.00000 -0.00025 0.00007 -0.00018 0.01348 D6 -2.12254 -0.00001 -0.00015 0.00013 -0.00002 -2.12256 D7 -0.00004 0.00000 -0.00003 0.00006 0.00003 -0.00001 D8 -3.12520 0.00000 0.00000 0.00001 0.00002 -3.12519 D9 3.12497 0.00001 0.00027 -0.00010 0.00017 3.12513 D10 -0.00020 0.00000 0.00030 -0.00014 0.00015 -0.00004 D11 -1.25130 0.00000 0.00016 0.00016 0.00032 -1.25097 D12 0.97638 -0.00001 0.00003 0.00009 0.00012 0.97650 D13 3.00609 0.00001 0.00020 0.00011 0.00033 3.00642 D14 0.89117 0.00000 0.00008 0.00014 0.00022 0.89139 D15 3.11885 -0.00001 -0.00005 0.00007 0.00001 3.11886 D16 -1.13463 0.00001 0.00012 0.00009 0.00023 -1.13440 D17 3.01973 0.00000 0.00020 0.00016 0.00037 3.02009 D18 -1.03578 -0.00001 0.00007 0.00009 0.00016 -1.03562 D19 0.99393 0.00000 0.00024 0.00011 0.00037 0.99430 D20 -0.95481 0.00000 -0.00011 -0.00004 -0.00014 -0.95495 D21 -3.08373 0.00000 -0.00044 -0.00002 -0.00046 -3.08419 D22 1.16909 0.00000 -0.00025 -0.00003 -0.00029 1.16881 D23 1.03898 0.00001 -0.00014 -0.00003 -0.00016 1.03881 D24 -1.08994 0.00000 -0.00047 -0.00001 -0.00048 -1.09042 D25 -3.12031 0.00001 -0.00028 -0.00003 -0.00031 -3.12061 D26 -3.11772 0.00000 -0.00003 0.00003 0.00000 -3.11772 D27 1.03655 0.00000 -0.00036 0.00004 -0.00032 1.03623 D28 -0.99382 0.00000 -0.00017 0.00003 -0.00014 -0.99396 D29 1.03100 -0.00001 0.00015 -0.00005 0.00010 1.03110 D30 -2.12578 -0.00001 0.00012 0.00000 0.00011 -2.12566 D31 -3.13986 0.00000 0.00004 -0.00003 0.00001 -3.13985 D32 -0.01345 0.00000 0.00001 0.00001 0.00002 -0.01343 D33 -1.00368 0.00000 -0.00005 -0.00009 -0.00014 -1.00383 D34 2.12273 0.00000 -0.00008 -0.00005 -0.00013 2.12260 D35 -0.97653 0.00000 -0.00018 0.00008 -0.00010 -0.97663 D36 1.25097 0.00000 -0.00020 0.00003 -0.00018 1.25079 D37 -3.00642 0.00000 -0.00022 0.00005 -0.00019 -3.00660 D38 -3.11898 0.00000 -0.00014 0.00011 -0.00002 -3.11900 D39 -0.89148 0.00000 -0.00016 0.00006 -0.00010 -0.89158 D40 1.13432 -0.00001 -0.00018 0.00008 -0.00011 1.13421 D41 1.03561 0.00001 -0.00022 0.00008 -0.00013 1.03548 D42 -3.02008 0.00001 -0.00024 0.00003 -0.00021 -3.02029 D43 -0.99428 0.00000 -0.00026 0.00006 -0.00022 -0.99450 D44 3.08387 0.00000 0.00035 0.00005 0.00040 3.08427 D45 -1.16893 0.00000 0.00019 0.00004 0.00023 -1.16870 D46 0.95491 0.00000 0.00006 0.00004 0.00010 0.95501 D47 1.09013 0.00000 0.00044 -0.00003 0.00041 1.09054 D48 3.12052 -0.00001 0.00027 -0.00004 0.00023 3.12075 D49 -1.03883 -0.00001 0.00014 -0.00003 0.00010 -1.03873 D50 -1.03641 0.00000 0.00034 -0.00005 0.00028 -1.03613 D51 0.99398 0.00000 0.00017 -0.00006 0.00011 0.99408 D52 3.11781 0.00000 0.00004 -0.00006 -0.00002 3.11779 D53 0.00009 0.00000 0.00009 -0.00010 -0.00001 0.00008 D54 -2.20450 -0.00001 0.00021 -0.00009 0.00012 -2.20437 D55 2.10015 -0.00001 0.00087 -0.00004 0.00083 2.10098 D56 2.20484 0.00001 -0.00016 -0.00009 -0.00025 2.20459 D57 0.00025 0.00000 -0.00003 -0.00008 -0.00012 0.00013 D58 -1.97829 0.00000 0.00063 -0.00003 0.00059 -1.97770 D59 -2.09972 0.00001 -0.00086 -0.00017 -0.00103 -2.10075 D60 1.97888 0.00000 -0.00074 -0.00016 -0.00089 1.97798 D61 0.00033 0.00000 -0.00008 -0.00011 -0.00019 0.00015 D62 -1.88657 0.00002 0.00504 0.00010 0.00515 -1.88142 D63 2.28950 0.00002 0.00501 0.00002 0.00504 2.29453 D64 0.18993 0.00003 0.00532 0.00014 0.00546 0.19539 D65 1.88614 -0.00002 -0.00496 0.00005 -0.00491 1.88122 D66 -0.19050 -0.00003 -0.00518 0.00005 -0.00514 -0.19564 D67 -2.28994 -0.00002 -0.00490 0.00011 -0.00480 -2.29474 D68 -0.00008 0.00000 0.00004 0.00000 0.00004 -0.00004 D69 2.11141 0.00000 0.00033 0.00000 0.00034 2.11175 D70 -2.11348 0.00000 0.00021 0.00000 0.00021 -2.11327 D71 -2.11163 0.00000 -0.00023 0.00000 -0.00023 -2.11187 D72 -0.00014 0.00000 0.00007 0.00000 0.00006 -0.00008 D73 2.05815 0.00000 -0.00006 0.00000 -0.00006 2.05809 D74 2.11322 0.00000 -0.00012 0.00002 -0.00009 2.11312 D75 -2.05848 0.00000 0.00018 0.00002 0.00020 -2.05828 D76 -0.00018 0.00000 0.00005 0.00002 0.00008 -0.00010 D77 1.75993 -0.00001 -0.00823 -0.00005 -0.00827 1.75166 D78 -2.32157 -0.00003 -0.00800 0.00004 -0.00797 -2.32954 D79 -0.31253 -0.00006 -0.00865 -0.00011 -0.00877 -0.32129 D80 -1.75965 0.00001 0.00811 0.00001 0.00812 -1.75154 D81 2.32184 0.00002 0.00777 0.00002 0.00780 2.32963 D82 0.31276 0.00006 0.00859 0.00003 0.00863 0.32139 Item Value Threshold Converged? Maximum Force 0.000084 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.012406 0.001800 NO RMS Displacement 0.002123 0.001200 NO Predicted change in Energy=-1.236875D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.691554 0.272918 0.125357 2 6 0 -1.200667 0.126537 -0.118313 3 6 0 -2.048482 2.588048 -0.035366 4 6 0 -3.128379 1.541157 0.168088 5 1 0 -3.291596 -0.612673 0.260025 6 1 0 -4.143294 1.860064 0.343301 7 6 0 -0.926184 0.821101 -1.480859 8 1 0 -1.325785 0.233386 -2.329325 9 6 0 -1.433188 2.292903 -1.431278 10 1 0 -2.127380 2.559990 -2.250891 11 1 0 -2.434275 3.624960 0.006113 12 1 0 -0.866011 -0.928409 -0.147329 13 6 0 -0.971865 2.360883 1.057334 14 1 0 -0.139501 3.070510 0.901907 15 1 0 -1.398592 2.590164 2.048936 16 6 0 -0.469236 0.901646 1.008139 17 1 0 0.620088 0.865267 0.827478 18 1 0 -0.643808 0.399202 1.975090 19 6 0 0.912990 2.283362 -1.617401 20 1 0 1.399874 2.418281 -0.641291 21 1 0 1.531713 2.525930 -2.493206 22 8 0 0.487592 0.916343 -1.758064 23 8 0 -0.266252 3.104551 -1.684549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517743 0.000000 3 C 2.408153 2.604747 0.000000 4 C 1.342040 2.408162 1.517746 0.000000 5 H 1.078174 2.249790 3.446333 2.161961 0.000000 6 H 2.161962 3.446339 2.249798 1.078172 2.616630 7 C 2.448870 1.553799 2.543836 2.843794 3.268265 8 H 2.809333 2.217125 3.365854 3.346144 3.359310 9 C 2.843753 2.543832 1.553791 2.448829 3.841427 10 H 3.345974 3.365766 2.217107 2.809177 4.210213 11 H 3.364014 3.711634 1.107132 2.202328 4.330936 12 H 2.202306 1.107135 3.711636 3.364008 2.479736 13 C 2.861032 2.535113 1.550710 2.472501 3.854723 14 H 3.865556 3.291489 2.180701 3.436685 4.890149 15 H 3.277428 3.287188 2.183272 2.762276 4.128176 16 C 2.472509 1.550704 2.535128 2.861067 3.289157 17 H 3.436688 2.180687 3.291465 3.865569 4.219903 18 H 2.762376 2.183295 3.287262 3.277562 3.313023 19 C 4.480159 3.371455 3.371347 4.480123 5.439696 20 H 4.682960 3.505483 3.505299 4.682896 5.657645 21 H 5.456089 4.343167 4.343112 5.456071 6.379296 22 O 3.750765 2.482498 3.491985 4.144357 4.548938 23 O 4.144393 3.492104 2.482523 3.750764 5.172217 6 7 8 9 10 6 H 0.000000 7 C 3.841458 0.000000 8 H 4.210388 1.106790 0.000000 9 C 3.268204 1.557469 2.249362 0.000000 10 H 3.359113 2.249345 2.462071 1.106799 0.000000 11 H 2.479779 3.513836 4.264480 2.200601 2.514440 12 H 4.330922 2.200615 2.514411 3.513838 4.264382 13 C 3.289168 2.969080 4.015092 2.531922 3.509873 14 H 4.219903 3.369908 4.460650 2.778857 3.761971 15 H 3.312948 3.976456 4.972813 3.493058 4.361256 16 C 3.854774 2.531877 3.509831 2.969100 4.015075 17 H 4.890180 2.778728 3.761795 3.369876 4.460608 18 H 4.128348 3.493039 4.361259 3.976502 4.972817 19 C 5.439628 2.353596 3.117908 2.353568 3.117962 20 H 5.657539 2.943876 3.879747 2.943813 3.879744 21 H 6.379252 3.157933 3.667138 3.157946 3.667265 22 O 5.172181 1.443841 2.020174 2.385603 3.127705 23 O 4.548888 2.385612 3.127608 1.443834 2.020170 11 12 13 14 15 11 H 0.000000 12 H 4.818315 0.000000 13 C 2.200363 3.504548 0.000000 14 H 2.525044 4.197626 1.104789 0.000000 15 H 2.513278 4.181815 1.103603 1.769667 0.000000 16 C 3.504550 2.200372 1.544160 2.196357 2.190446 17 H 4.197580 2.525077 2.196364 2.333584 2.922721 18 H 4.181884 2.513282 2.190455 2.922659 2.318506 19 C 3.954727 3.954924 3.273056 2.841523 4.345063 20 H 4.071351 4.071678 2.917837 2.275201 3.885651 21 H 4.814926 4.815046 4.347583 3.823128 5.405725 22 O 4.357319 2.798180 3.484706 3.479817 4.566467 23 O 2.798121 4.357467 2.927260 2.589783 3.935187 16 17 18 19 20 16 C 0.000000 17 H 1.104802 0.000000 18 H 1.103594 1.769651 0.000000 19 C 3.273095 2.841517 4.345075 0.000000 20 H 2.917940 2.275347 3.885714 1.099113 0.000000 21 H 4.347587 3.823062 5.405694 1.099404 1.859719 22 O 2.927049 2.589438 3.934964 1.438573 2.082128 23 O 3.484905 3.479981 4.566664 1.438567 2.082145 21 22 23 21 H 0.000000 22 O 2.054603 0.000000 23 O 2.054606 2.315587 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 2.021324 0.670862 -0.659237 2 6 0 0.793123 1.302361 -0.029730 3 6 0 0.793015 -1.302386 -0.029355 4 6 0 2.021270 -0.671178 -0.659052 5 1 0 2.801680 1.308072 -1.043251 6 1 0 2.801555 -1.308558 -1.042924 7 6 0 -0.417668 0.778654 -0.850708 8 1 0 -0.455870 1.230860 -1.860180 9 6 0 -0.417687 -0.778815 -0.850538 10 1 0 -0.455766 -1.231210 -1.859940 11 1 0 0.818461 -2.409172 -0.040281 12 1 0 0.818693 2.409143 -0.041004 13 6 0 0.693731 -0.771870 1.424397 14 1 0 -0.224932 -1.166494 1.894384 15 1 0 1.540468 -1.158964 2.016964 16 6 0 0.693762 0.772290 1.424173 17 1 0 -0.224935 1.167090 1.893978 18 1 0 1.540439 1.159542 2.016705 19 6 0 -2.295044 0.000030 0.336145 20 1 0 -2.120140 0.000071 1.421252 21 1 0 -3.349827 0.000077 0.026109 22 8 0 -1.675247 1.157784 -0.251180 23 8 0 -1.675352 -1.157803 -0.251118 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9949043 1.1847996 1.0820771 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 389.1730992778 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\ps4615\Desktop\TS comp lab\Exercise 2 - exo - real\start from product\product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000048 -0.000071 -0.000013 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = -0.113671583773 A.U. after 9 cycles NFock= 8 Conv=0.91D-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 -0.000000979 -0.000001286 0.000001240 2 6 0.000001704 0.000004400 -0.000011333 3 6 0.000005122 -0.000003597 -0.000009735 4 6 -0.000000172 0.000000889 0.000000739 5 1 0.000001316 -0.000000213 -0.000001377 6 1 0.000000817 0.000001591 0.000000427 7 6 0.000021121 -0.000008041 0.000019148 8 1 -0.000001181 0.000002104 -0.000001618 9 6 0.000005714 0.000017516 0.000010928 10 1 0.000002959 -0.000000622 -0.000000534 11 1 -0.000001580 0.000000464 0.000001083 12 1 0.000000828 0.000000433 0.000000818 13 6 -0.000000070 -0.000002841 -0.000001241 14 1 -0.000001373 0.000001064 -0.000000469 15 1 0.000001653 0.000001442 -0.000002363 16 6 0.000006553 0.000004641 -0.000003391 17 1 -0.000004310 -0.000000710 0.000000197 18 1 -0.000001633 -0.000001593 -0.000000627 19 6 0.000002696 -0.000003448 0.000037089 20 1 -0.000006281 -0.000000990 -0.000004521 21 1 -0.000000417 0.000001273 -0.000007767 22 8 -0.000017040 -0.000004399 -0.000015205 23 8 -0.000015447 -0.000008078 -0.000011487 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037089 RMS 0.000007871 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000019962 RMS 0.000003542 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 18 19 20 21 22 23 24 25 26 DE= -1.32D-06 DEPred=-1.24D-06 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 2.40D-02 DXNew= 1.2579D+00 7.2063D-02 Trust test= 1.07D+00 RLast= 2.40D-02 DXMaxT set to 7.48D-01 ITU= 1 0 1 1 1 -1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00334 0.00480 0.00736 0.00997 0.01358 Eigenvalues --- 0.02124 0.02245 0.02655 0.03212 0.03573 Eigenvalues --- 0.03964 0.04429 0.04544 0.04998 0.05186 Eigenvalues --- 0.05244 0.05367 0.05794 0.06550 0.07203 Eigenvalues --- 0.07305 0.07766 0.07813 0.07940 0.08014 Eigenvalues --- 0.08354 0.08490 0.08955 0.09494 0.09939 Eigenvalues --- 0.10751 0.11820 0.12281 0.15924 0.16021 Eigenvalues --- 0.16091 0.18842 0.22579 0.24791 0.25722 Eigenvalues --- 0.27008 0.27175 0.27610 0.27683 0.29159 Eigenvalues --- 0.30162 0.30669 0.31146 0.31472 0.31530 Eigenvalues --- 0.31567 0.31577 0.31581 0.31625 0.31738 Eigenvalues --- 0.31870 0.32255 0.33406 0.36488 0.37129 Eigenvalues --- 0.45528 0.55003 0.61324 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 22 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.04516 -0.04019 0.02065 -0.03108 0.00545 Iteration 1 RMS(Cart)= 0.00032684 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86812 0.00000 0.00001 -0.00001 0.00000 2.86812 R2 2.53609 0.00000 0.00000 0.00000 0.00000 2.53609 R3 2.03745 0.00000 0.00000 0.00000 0.00000 2.03745 R4 2.93625 -0.00002 -0.00001 -0.00005 -0.00005 2.93620 R5 2.09218 0.00000 0.00001 -0.00001 0.00000 2.09218 R6 2.93041 0.00000 0.00000 -0.00001 0.00000 2.93040 R7 2.86812 0.00000 0.00001 -0.00001 0.00000 2.86812 R8 2.93624 -0.00001 -0.00001 -0.00004 -0.00004 2.93620 R9 2.09218 0.00000 0.00000 0.00000 0.00000 2.09218 R10 2.93042 0.00000 0.00000 -0.00001 -0.00001 2.93040 R11 2.03745 0.00000 0.00000 0.00000 0.00000 2.03745 R12 2.09153 0.00000 0.00001 0.00000 0.00001 2.09154 R13 2.94319 0.00000 0.00003 0.00004 0.00007 2.94326 R14 2.72846 -0.00002 -0.00002 -0.00002 -0.00004 2.72842 R15 2.09155 0.00000 0.00000 0.00000 0.00000 2.09154 R16 2.72845 -0.00002 0.00000 -0.00003 -0.00003 2.72842 R17 2.08775 0.00000 0.00000 0.00000 -0.00001 2.08774 R18 2.08551 0.00000 0.00000 -0.00001 0.00000 2.08551 R19 2.91804 0.00000 0.00000 0.00000 0.00000 2.91804 R20 2.08777 0.00000 -0.00001 -0.00001 -0.00002 2.08775 R21 2.08549 0.00000 0.00001 0.00000 0.00001 2.08550 R22 2.07702 -0.00001 -0.00001 -0.00002 -0.00002 2.07700 R23 2.07757 0.00001 -0.00002 0.00003 0.00000 2.07758 R24 2.71851 0.00000 0.00000 0.00004 0.00004 2.71854 R25 2.71850 0.00000 0.00002 0.00000 0.00002 2.71852 A1 1.99983 0.00000 0.00000 0.00000 0.00000 1.99982 A2 2.08004 0.00000 0.00000 -0.00001 -0.00001 2.08004 A3 2.20320 0.00000 0.00000 0.00001 0.00001 2.20321 A4 1.84544 0.00000 -0.00001 -0.00001 -0.00002 1.84541 A5 1.97472 0.00000 0.00000 0.00001 0.00000 1.97473 A6 1.87392 0.00000 -0.00002 0.00000 -0.00002 1.87390 A7 1.92790 0.00000 -0.00001 0.00001 0.00001 1.92790 A8 1.90736 0.00000 0.00004 0.00000 0.00004 1.90740 A9 1.93130 0.00000 0.00000 -0.00001 -0.00001 1.93129 A10 1.84540 0.00000 -0.00002 0.00002 0.00000 1.84540 A11 1.97475 0.00000 0.00001 -0.00001 -0.00001 1.97474 A12 1.87390 0.00000 -0.00001 0.00000 -0.00002 1.87388 A13 1.92789 0.00000 0.00000 0.00002 0.00001 1.92790 A14 1.90741 0.00000 0.00004 -0.00002 0.00002 1.90743 A15 1.93128 0.00000 -0.00001 0.00000 -0.00001 1.93128 A16 1.99981 0.00000 0.00000 0.00001 0.00000 1.99981 A17 2.20321 0.00000 0.00000 0.00001 0.00001 2.20321 A18 2.08006 0.00000 0.00001 -0.00002 -0.00001 2.08004 A19 1.95099 0.00000 -0.00002 0.00002 0.00000 1.95098 A20 1.91453 0.00000 -0.00001 0.00000 0.00000 1.91452 A21 1.95069 0.00000 0.00015 0.00000 0.00015 1.95084 A22 1.99180 0.00000 0.00000 -0.00003 -0.00004 1.99176 A23 1.81458 0.00000 -0.00007 0.00001 -0.00006 1.81452 A24 1.83644 0.00000 -0.00004 0.00000 -0.00005 1.83639 A25 1.91454 0.00000 0.00000 0.00000 -0.00001 1.91453 A26 1.95096 0.00000 -0.00002 0.00003 0.00001 1.95097 A27 1.95073 0.00000 0.00013 -0.00001 0.00012 1.95085 A28 1.99176 0.00000 0.00000 -0.00001 -0.00001 1.99175 A29 1.83645 0.00000 -0.00005 -0.00001 -0.00006 1.83639 A30 1.81457 0.00000 -0.00006 0.00001 -0.00005 1.81452 A31 1.90694 0.00000 0.00002 -0.00001 0.00001 1.90694 A32 1.91160 0.00000 -0.00001 0.00000 -0.00001 1.91159 A33 1.91981 0.00000 0.00000 0.00000 0.00000 1.91981 A34 1.85905 0.00000 -0.00002 -0.00001 -0.00003 1.85902 A35 1.93614 0.00000 0.00003 0.00001 0.00003 1.93618 A36 1.92924 0.00000 -0.00001 0.00001 0.00000 1.92924 A37 1.91980 0.00000 0.00000 0.00001 0.00001 1.91981 A38 1.90691 0.00000 0.00002 0.00000 0.00002 1.90693 A39 1.91165 0.00000 -0.00002 -0.00002 -0.00004 1.91161 A40 1.93614 0.00000 0.00003 0.00001 0.00004 1.93617 A41 1.92926 0.00000 -0.00001 0.00000 -0.00001 1.92925 A42 1.85902 0.00000 -0.00003 0.00001 -0.00002 1.85901 A43 2.01649 0.00000 0.00000 0.00006 0.00005 2.01654 A44 1.91185 0.00000 0.00010 0.00002 0.00013 1.91197 A45 1.91188 0.00000 0.00008 -0.00002 0.00007 1.91194 A46 1.87359 0.00000 -0.00004 -0.00002 -0.00006 1.87353 A47 1.87360 -0.00001 -0.00001 -0.00003 -0.00003 1.87357 A48 1.87075 0.00000 -0.00016 -0.00002 -0.00018 1.87058 A49 1.91077 -0.00001 -0.00011 0.00000 -0.00011 1.91066 A50 1.91075 0.00000 -0.00012 0.00003 -0.00009 1.91066 D1 -1.03105 0.00000 -0.00002 -0.00001 -0.00003 -1.03109 D2 3.13988 0.00000 0.00000 -0.00003 -0.00003 3.13985 D3 1.00384 0.00000 0.00002 -0.00002 -0.00001 1.00383 D4 2.12573 0.00000 -0.00005 -0.00002 -0.00007 2.12566 D5 0.01348 0.00000 -0.00004 -0.00003 -0.00007 0.01341 D6 -2.12256 0.00000 -0.00002 -0.00003 -0.00004 -2.12261 D7 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 D8 -3.12519 0.00000 0.00000 0.00000 0.00001 -3.12518 D9 3.12513 0.00000 0.00004 0.00002 0.00006 3.12519 D10 -0.00004 0.00000 0.00004 0.00001 0.00005 0.00001 D11 -1.25097 0.00000 0.00003 0.00006 0.00009 -1.25088 D12 0.97650 0.00000 0.00001 0.00003 0.00004 0.97654 D13 3.00642 0.00000 0.00003 0.00004 0.00007 3.00649 D14 0.89139 0.00000 0.00002 0.00007 0.00009 0.89148 D15 3.11886 0.00000 -0.00001 0.00004 0.00003 3.11890 D16 -1.13440 0.00000 0.00002 0.00004 0.00007 -1.13433 D17 3.02009 0.00000 0.00004 0.00007 0.00011 3.02020 D18 -1.03562 0.00000 0.00001 0.00004 0.00005 -1.03557 D19 0.99430 0.00000 0.00004 0.00004 0.00008 0.99439 D20 -0.95495 0.00000 -0.00002 0.00001 -0.00001 -0.95496 D21 -3.08419 0.00000 -0.00007 0.00000 -0.00007 -3.08426 D22 1.16881 0.00000 -0.00004 0.00000 -0.00004 1.16877 D23 1.03881 0.00000 -0.00002 0.00000 -0.00003 1.03879 D24 -1.09042 0.00000 -0.00007 -0.00002 -0.00009 -1.09051 D25 -3.12061 0.00000 -0.00004 -0.00001 -0.00006 -3.12067 D26 -3.11772 0.00000 0.00000 0.00000 0.00000 -3.11772 D27 1.03623 0.00000 -0.00005 -0.00001 -0.00006 1.03617 D28 -0.99396 0.00000 -0.00002 0.00000 -0.00003 -0.99399 D29 1.03110 0.00000 0.00002 -0.00003 -0.00001 1.03109 D30 -2.12566 0.00000 0.00002 -0.00001 0.00000 -2.12566 D31 -3.13985 0.00000 0.00000 0.00000 0.00000 -3.13985 D32 -0.01343 0.00000 0.00000 0.00001 0.00001 -0.01341 D33 -1.00383 0.00000 -0.00001 -0.00001 -0.00002 -1.00385 D34 2.12260 0.00000 -0.00002 0.00001 -0.00001 2.12259 D35 -0.97663 0.00000 -0.00003 0.00005 0.00002 -0.97660 D36 1.25079 0.00000 -0.00003 0.00005 0.00002 1.25081 D37 -3.00660 0.00000 -0.00003 0.00007 0.00004 -3.00657 D38 -3.11900 0.00000 -0.00002 0.00005 0.00003 -3.11897 D39 -0.89158 0.00000 -0.00003 0.00005 0.00002 -0.89157 D40 1.13421 0.00000 -0.00003 0.00007 0.00004 1.13425 D41 1.03548 0.00000 -0.00003 0.00004 0.00001 1.03549 D42 -3.02029 0.00000 -0.00004 0.00005 0.00001 -3.02029 D43 -0.99450 0.00000 -0.00004 0.00007 0.00003 -0.99447 D44 3.08427 0.00000 0.00005 -0.00001 0.00005 3.08432 D45 -1.16870 0.00000 0.00003 -0.00002 0.00000 -1.16869 D46 0.95501 0.00000 0.00001 -0.00001 0.00000 0.95501 D47 1.09054 0.00000 0.00006 -0.00001 0.00005 1.09058 D48 3.12075 0.00000 0.00004 -0.00003 0.00000 3.12075 D49 -1.03873 0.00000 0.00002 -0.00002 0.00000 -1.03873 D50 -1.03613 0.00000 0.00005 -0.00002 0.00002 -1.03611 D51 0.99408 0.00000 0.00002 -0.00004 -0.00002 0.99406 D52 3.11779 0.00000 0.00000 -0.00002 -0.00002 3.11777 D53 0.00008 0.00000 0.00001 -0.00005 -0.00004 0.00004 D54 -2.20437 0.00000 0.00003 -0.00008 -0.00004 -2.20442 D55 2.10098 0.00000 0.00013 -0.00007 0.00006 2.10104 D56 2.20459 0.00000 -0.00003 -0.00005 -0.00007 2.20451 D57 0.00013 0.00000 -0.00001 -0.00007 -0.00008 0.00005 D58 -1.97770 0.00000 0.00009 -0.00007 0.00002 -1.97768 D59 -2.10075 0.00000 -0.00013 -0.00006 -0.00019 -2.10094 D60 1.97798 0.00000 -0.00011 -0.00008 -0.00019 1.97779 D61 0.00015 0.00000 -0.00001 -0.00008 -0.00009 0.00006 D62 -1.88142 0.00000 0.00076 0.00006 0.00082 -1.88060 D63 2.29453 0.00000 0.00075 0.00003 0.00078 2.29531 D64 0.19539 0.00001 0.00080 0.00007 0.00087 0.19626 D65 1.88122 0.00000 -0.00074 0.00004 -0.00070 1.88052 D66 -0.19564 0.00000 -0.00078 0.00006 -0.00072 -0.19636 D67 -2.29474 0.00000 -0.00073 0.00007 -0.00066 -2.29540 D68 -0.00004 0.00000 0.00001 0.00000 0.00001 -0.00003 D69 2.11175 0.00000 0.00005 0.00001 0.00006 2.11180 D70 -2.11327 0.00000 0.00003 0.00002 0.00005 -2.11321 D71 -2.11187 0.00000 -0.00003 0.00001 -0.00002 -2.11188 D72 -0.00008 0.00000 0.00001 0.00002 0.00003 -0.00005 D73 2.05809 0.00000 0.00000 0.00003 0.00003 2.05812 D74 2.11312 0.00000 -0.00001 0.00001 0.00000 2.11312 D75 -2.05828 0.00000 0.00003 0.00001 0.00005 -2.05823 D76 -0.00010 0.00000 0.00001 0.00003 0.00004 -0.00006 D77 1.75166 0.00000 -0.00123 -0.00005 -0.00129 1.75037 D78 -2.32954 0.00000 -0.00120 0.00002 -0.00118 -2.33072 D79 -0.32129 -0.00001 -0.00130 -0.00003 -0.00133 -0.32262 D80 -1.75154 0.00000 0.00121 -0.00003 0.00119 -1.75035 D81 2.32963 0.00000 0.00117 -0.00007 0.00110 2.33073 D82 0.32139 0.00001 0.00129 -0.00002 0.00127 0.32266 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001876 0.001800 NO RMS Displacement 0.000327 0.001200 YES Predicted change in Energy=-2.628498D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.691454 0.272933 0.125418 2 6 0 -1.200589 0.126567 -0.118397 3 6 0 -2.048436 2.588073 -0.035447 4 6 0 -3.128292 1.541168 0.168161 5 1 0 -3.291468 -0.612668 0.260130 6 1 0 -4.143189 1.860074 0.343472 7 6 0 -0.926298 0.821056 -1.480987 8 1 0 -1.326070 0.233327 -2.329368 9 6 0 -1.433300 2.292895 -1.431396 10 1 0 -2.127570 2.559951 -2.250950 11 1 0 -2.434252 3.624977 0.006052 12 1 0 -0.865912 -0.928373 -0.147393 13 6 0 -0.971723 2.360959 1.057159 14 1 0 -0.139402 3.070618 0.901665 15 1 0 -1.398374 2.590268 2.048786 16 6 0 -0.469080 0.901726 1.007968 17 1 0 0.620227 0.865317 0.827271 18 1 0 -0.643613 0.399301 1.974941 19 6 0 0.912840 2.283258 -1.616990 20 1 0 1.398881 2.417842 -0.640429 21 1 0 1.532281 2.526073 -2.492220 22 8 0 0.487374 0.916338 -1.758598 23 8 0 -0.266375 3.104441 -1.684952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517744 0.000000 3 C 2.408157 2.604753 0.000000 4 C 1.342041 2.408163 1.517746 0.000000 5 H 1.078172 2.249784 3.446337 2.161966 0.000000 6 H 2.161967 3.446341 2.249789 1.078171 2.616645 7 C 2.448827 1.553771 2.543842 2.843770 3.268193 8 H 2.809238 2.217101 3.365816 3.346058 3.359166 9 C 2.843742 2.543835 1.553769 2.448811 3.841399 10 H 3.345974 3.365774 2.217094 2.809174 4.210190 11 H 3.364015 3.711641 1.107134 2.202323 4.330936 12 H 2.202309 1.107135 3.711642 3.364011 2.479731 13 C 2.861025 2.535117 1.550703 2.472481 3.854729 14 H 3.865561 3.291516 2.180697 3.436670 4.890162 15 H 3.277414 3.287191 2.183258 2.762241 4.128184 16 C 2.472493 1.550702 2.535123 2.861043 3.289153 17 H 3.436676 2.180690 3.291494 3.865565 4.219887 18 H 2.762310 2.183270 3.287235 3.277490 3.312974 19 C 4.479768 3.371006 3.370956 4.479755 5.439318 20 H 4.681666 3.504241 3.504138 4.681631 5.656357 21 H 5.456061 4.342953 4.342938 5.456061 6.379317 22 O 3.750791 2.482583 3.492031 4.144376 4.548931 23 O 4.144380 3.492075 2.482589 3.750789 5.172179 6 7 8 9 10 6 H 0.000000 7 C 3.841432 0.000000 8 H 4.210289 1.106794 0.000000 9 C 3.268178 1.557504 2.249371 0.000000 10 H 3.359103 2.249368 2.462058 1.106797 0.000000 11 H 2.479758 3.513856 4.264450 2.200592 2.514436 12 H 4.330927 2.200596 2.514420 3.513852 4.264404 13 C 3.289139 2.969099 4.015090 2.531915 3.509867 14 H 4.219870 3.369980 4.460714 2.778885 3.761991 15 H 3.312898 3.976464 4.972789 3.493039 4.361236 16 C 3.854746 2.531888 3.509844 2.969103 4.015078 17 H 4.890167 2.778805 3.761895 3.369945 4.460675 18 H 4.128267 3.493025 4.361235 3.976485 4.972795 19 C 5.439295 2.353499 3.118079 2.353489 3.118102 20 H 5.656298 2.943250 3.879430 2.943211 3.879412 21 H 6.379315 3.158209 3.667884 3.158226 3.667952 22 O 5.172181 1.443819 2.020114 2.385573 3.127589 23 O 4.548917 2.385570 3.127542 1.443819 2.020117 11 12 13 14 15 11 H 0.000000 12 H 4.818322 0.000000 13 C 2.200354 3.504546 0.000000 14 H 2.525029 4.197650 1.104786 0.000000 15 H 2.513250 4.181812 1.103602 1.769642 0.000000 16 C 3.504544 2.200363 1.544160 2.196378 2.190448 17 H 4.197613 2.525056 2.196382 2.333649 2.922722 18 H 4.181853 2.513252 2.190452 2.922684 2.318503 19 C 3.954427 3.954523 3.272413 2.840911 4.344408 20 H 4.070384 4.070568 2.916300 2.273871 3.884102 21 H 4.814804 4.814846 4.346883 3.822239 5.404961 22 O 4.357363 2.798271 3.484879 3.480053 4.566647 23 O 2.798239 4.357421 2.927363 2.589953 3.935302 16 17 18 19 20 16 C 0.000000 17 H 1.104792 0.000000 18 H 1.103598 1.769635 0.000000 19 C 3.272421 2.840879 4.344400 0.000000 20 H 2.916351 2.273935 3.884128 1.099100 0.000000 21 H 4.346869 3.822169 5.404924 1.099406 1.859742 22 O 2.927270 2.589783 3.935197 1.438592 2.082225 23 O 3.484948 3.480087 4.566717 1.438578 2.082192 21 22 23 21 H 0.000000 22 O 2.054575 0.000000 23 O 2.054593 2.315460 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 2.021273 0.670963 -0.659109 2 6 0 0.793027 1.302373 -0.029601 3 6 0 0.792987 -1.302380 -0.029465 4 6 0 2.021258 -0.671078 -0.659037 5 1 0 2.801604 1.308235 -1.043067 6 1 0 2.801574 -1.308410 -1.042921 7 6 0 -0.417667 0.778727 -0.850708 8 1 0 -0.455752 1.230973 -1.860172 9 6 0 -0.417667 -0.778777 -0.850655 10 1 0 -0.455698 -1.231085 -1.860096 11 1 0 0.818481 -2.409165 -0.040484 12 1 0 0.818574 2.409157 -0.040754 13 6 0 0.693640 -0.772003 1.424327 14 1 0 -0.225004 -1.166723 1.894263 15 1 0 1.540368 -1.159137 2.016878 16 6 0 0.693638 0.772157 1.424245 17 1 0 -0.225037 1.166926 1.894096 18 1 0 1.540322 1.159365 2.016803 19 6 0 -2.294594 -0.000001 0.336595 20 1 0 -2.118627 -0.000021 1.421517 21 1 0 -3.349666 0.000039 0.027536 22 8 0 -1.675389 1.157727 -0.251450 23 8 0 -1.675423 -1.157733 -0.251444 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9948580 1.1848603 1.0821581 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 389.1771003977 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\ps4615\Desktop\TS comp lab\Exercise 2 - exo - real\start from product\product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000040 -0.000003 -0.000008 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = -0.113671609210 A.U. after 8 cycles NFock= 7 Conv=0.57D-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 -0.000003642 -0.000000710 0.000000761 2 6 0.000000995 0.000001197 -0.000004266 3 6 0.000001006 -0.000001609 -0.000003331 4 6 -0.000001844 -0.000001066 0.000000306 5 1 0.000000295 -0.000000244 0.000000416 6 1 -0.000000236 0.000000631 0.000000255 7 6 0.000004934 -0.000004033 0.000001681 8 1 -0.000000917 0.000000896 -0.000001336 9 6 0.000001778 0.000006305 0.000000120 10 1 0.000000985 -0.000000586 -0.000001117 11 1 -0.000001591 0.000000801 0.000000507 12 1 0.000000524 -0.000000788 0.000000861 13 6 0.000000590 -0.000001984 0.000002804 14 1 0.000000802 0.000000881 0.000000105 15 1 0.000001026 0.000000252 -0.000000008 16 6 0.000002342 0.000001919 0.000002107 17 1 -0.000000724 0.000000130 0.000000495 18 1 -0.000000842 -0.000000278 0.000000629 19 6 0.000001560 -0.000004872 0.000007260 20 1 -0.000002178 -0.000003008 -0.000002903 21 1 -0.000001342 0.000001521 -0.000003747 22 8 -0.000000217 0.000003372 0.000000526 23 8 -0.000003306 0.000001271 -0.000002126 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007260 RMS 0.000002190 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004445 RMS 0.000001065 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 18 19 20 21 22 23 24 25 26 27 DE= -2.54D-08 DEPred=-2.63D-08 R= 9.68D-01 Trust test= 9.68D-01 RLast= 3.59D-03 DXMaxT set to 7.48D-01 ITU= 0 1 0 1 1 1 -1 -1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00339 0.00478 0.00732 0.01003 0.01362 Eigenvalues --- 0.02125 0.02246 0.02639 0.03216 0.03567 Eigenvalues --- 0.03966 0.04427 0.04527 0.05000 0.05184 Eigenvalues --- 0.05238 0.05369 0.05805 0.06516 0.07184 Eigenvalues --- 0.07284 0.07706 0.07814 0.07963 0.08012 Eigenvalues --- 0.08415 0.08475 0.08956 0.09480 0.09937 Eigenvalues --- 0.10745 0.11697 0.12231 0.15922 0.16009 Eigenvalues --- 0.16078 0.18843 0.21799 0.24858 0.25716 Eigenvalues --- 0.27020 0.27141 0.27612 0.27664 0.29022 Eigenvalues --- 0.30170 0.30626 0.31166 0.31471 0.31535 Eigenvalues --- 0.31563 0.31578 0.31585 0.31632 0.31791 Eigenvalues --- 0.31923 0.32234 0.33561 0.36519 0.37072 Eigenvalues --- 0.45567 0.54594 0.61341 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 24 23 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.02721 0.13935 -0.17170 -0.02752 0.03266 Iteration 1 RMS(Cart)= 0.00004452 RMS(Int)= 0.00000111 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000111 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86812 0.00000 0.00001 0.00000 0.00001 2.86813 R2 2.53609 0.00000 0.00000 0.00000 0.00000 2.53609 R3 2.03745 0.00000 0.00000 0.00000 0.00000 2.03745 R4 2.93620 0.00000 0.00000 -0.00001 -0.00001 2.93619 R5 2.09218 0.00000 0.00000 0.00000 0.00000 2.09218 R6 2.93040 0.00000 0.00001 0.00000 0.00001 2.93041 R7 2.86812 0.00000 0.00001 0.00000 0.00001 2.86813 R8 2.93620 0.00000 0.00000 0.00000 0.00000 2.93619 R9 2.09218 0.00000 0.00000 0.00000 0.00001 2.09218 R10 2.93040 0.00000 0.00001 0.00000 0.00001 2.93041 R11 2.03745 0.00000 0.00000 0.00000 0.00000 2.03745 R12 2.09154 0.00000 0.00000 0.00000 0.00000 2.09154 R13 2.94326 0.00000 0.00001 0.00000 0.00002 2.94327 R14 2.72842 0.00000 0.00000 -0.00001 -0.00001 2.72842 R15 2.09154 0.00000 0.00000 0.00000 0.00000 2.09154 R16 2.72842 0.00000 0.00000 0.00000 -0.00001 2.72841 R17 2.08774 0.00000 0.00000 0.00000 0.00000 2.08775 R18 2.08551 0.00000 0.00000 0.00000 0.00000 2.08550 R19 2.91804 0.00000 0.00000 -0.00001 -0.00001 2.91803 R20 2.08775 0.00000 0.00000 0.00000 0.00000 2.08775 R21 2.08550 0.00000 0.00001 0.00000 0.00000 2.08550 R22 2.07700 0.00000 -0.00001 0.00000 -0.00002 2.07698 R23 2.07758 0.00000 0.00001 0.00000 0.00001 2.07759 R24 2.71854 0.00000 0.00000 -0.00001 -0.00001 2.71853 R25 2.71852 0.00000 0.00001 0.00000 0.00001 2.71853 A1 1.99982 0.00000 0.00000 0.00000 -0.00001 1.99982 A2 2.08004 0.00000 0.00000 0.00000 0.00000 2.08004 A3 2.20321 0.00000 0.00000 0.00000 0.00001 2.20322 A4 1.84541 0.00000 0.00000 0.00001 0.00001 1.84542 A5 1.97473 0.00000 0.00000 0.00000 0.00000 1.97472 A6 1.87390 0.00000 0.00000 -0.00001 -0.00001 1.87389 A7 1.92790 0.00000 0.00000 0.00000 0.00001 1.92791 A8 1.90740 0.00000 0.00000 0.00001 0.00001 1.90741 A9 1.93129 0.00000 0.00000 -0.00001 -0.00001 1.93128 A10 1.84540 0.00000 0.00001 0.00000 0.00001 1.84541 A11 1.97474 0.00000 -0.00001 -0.00001 -0.00002 1.97473 A12 1.87388 0.00000 0.00000 0.00001 0.00000 1.87388 A13 1.92790 0.00000 0.00000 0.00000 0.00001 1.92791 A14 1.90743 0.00000 0.00000 0.00000 0.00000 1.90742 A15 1.93128 0.00000 0.00000 0.00000 0.00000 1.93128 A16 1.99981 0.00000 0.00000 0.00000 0.00000 1.99981 A17 2.20321 0.00000 0.00000 0.00000 0.00001 2.20322 A18 2.08004 0.00000 0.00000 0.00000 -0.00001 2.08004 A19 1.95098 0.00000 0.00001 0.00000 0.00001 1.95099 A20 1.91452 0.00000 0.00000 0.00000 0.00000 1.91452 A21 1.95084 0.00000 0.00000 0.00000 0.00000 1.95084 A22 1.99176 0.00000 -0.00002 0.00000 -0.00002 1.99174 A23 1.81452 0.00000 0.00000 0.00000 0.00001 1.81453 A24 1.83639 0.00000 0.00000 0.00000 0.00000 1.83639 A25 1.91453 0.00000 -0.00001 0.00000 -0.00001 1.91452 A26 1.95097 0.00000 0.00001 0.00000 0.00001 1.95099 A27 1.95085 0.00000 0.00000 0.00000 0.00000 1.95085 A28 1.99175 0.00000 -0.00001 -0.00001 -0.00002 1.99174 A29 1.83639 0.00000 0.00000 0.00000 0.00001 1.83639 A30 1.81452 0.00000 0.00000 0.00000 0.00001 1.81453 A31 1.90694 0.00000 0.00000 0.00000 0.00000 1.90694 A32 1.91159 0.00000 0.00000 0.00000 0.00001 1.91160 A33 1.91981 0.00000 0.00000 0.00000 0.00000 1.91981 A34 1.85902 0.00000 0.00000 0.00000 0.00000 1.85902 A35 1.93618 0.00000 0.00000 0.00000 0.00000 1.93617 A36 1.92924 0.00000 0.00000 0.00000 0.00000 1.92925 A37 1.91981 0.00000 0.00000 0.00000 0.00000 1.91981 A38 1.90693 0.00000 0.00000 0.00000 0.00000 1.90693 A39 1.91161 0.00000 0.00000 -0.00001 -0.00001 1.91161 A40 1.93617 0.00000 0.00000 0.00000 0.00000 1.93617 A41 1.92925 0.00000 0.00000 0.00000 0.00000 1.92925 A42 1.85901 0.00000 0.00000 0.00000 0.00001 1.85901 A43 2.01654 0.00000 0.00001 0.00001 0.00002 2.01657 A44 1.91197 0.00000 -0.00002 -0.00001 -0.00002 1.91195 A45 1.91194 0.00000 0.00001 0.00000 0.00001 1.91195 A46 1.87353 0.00000 0.00001 0.00000 0.00001 1.87353 A47 1.87357 0.00000 -0.00002 -0.00001 -0.00003 1.87354 A48 1.87058 0.00000 0.00000 0.00001 0.00002 1.87060 A49 1.91066 0.00000 0.00001 0.00000 0.00001 1.91067 A50 1.91066 0.00000 0.00001 -0.00001 0.00001 1.91067 D1 -1.03109 0.00000 -0.00001 0.00002 0.00000 -1.03108 D2 3.13985 0.00000 -0.00001 0.00001 0.00000 3.13985 D3 1.00383 0.00000 -0.00001 0.00002 0.00002 1.00385 D4 2.12566 0.00000 -0.00001 0.00003 0.00002 2.12568 D5 0.01341 0.00000 -0.00001 0.00002 0.00001 0.01342 D6 -2.12261 0.00000 0.00000 0.00003 0.00003 -2.12258 D7 0.00001 0.00000 0.00002 -0.00003 -0.00001 -0.00001 D8 -3.12518 0.00000 0.00002 -0.00002 0.00000 -3.12518 D9 3.12519 0.00000 0.00001 -0.00004 -0.00003 3.12517 D10 0.00001 0.00000 0.00002 -0.00003 -0.00001 -0.00001 D11 -1.25088 0.00000 0.00002 0.00002 0.00004 -1.25084 D12 0.97654 0.00000 0.00001 0.00001 0.00002 0.97656 D13 3.00649 0.00000 0.00001 0.00001 0.00002 3.00652 D14 0.89148 0.00000 0.00002 0.00002 0.00004 0.89152 D15 3.11890 0.00000 0.00001 0.00002 0.00002 3.11892 D16 -1.13433 0.00000 0.00001 0.00002 0.00003 -1.13431 D17 3.02020 0.00000 0.00002 0.00002 0.00004 3.02024 D18 -1.03557 0.00000 0.00001 0.00001 0.00002 -1.03555 D19 0.99439 0.00000 0.00001 0.00001 0.00002 0.99441 D20 -0.95496 0.00000 -0.00001 -0.00001 -0.00002 -0.95498 D21 -3.08426 0.00000 0.00000 -0.00002 -0.00002 -3.08428 D22 1.16877 0.00000 0.00000 -0.00002 -0.00002 1.16874 D23 1.03879 0.00000 -0.00001 0.00000 -0.00001 1.03878 D24 -1.09051 0.00000 0.00000 -0.00001 -0.00001 -1.09052 D25 -3.12067 0.00000 0.00000 -0.00001 -0.00002 -3.12069 D26 -3.11772 0.00000 0.00000 0.00000 0.00000 -3.11772 D27 1.03617 0.00000 0.00000 -0.00001 0.00000 1.03617 D28 -0.99399 0.00000 0.00000 -0.00001 -0.00001 -0.99399 D29 1.03109 0.00000 -0.00001 0.00002 0.00000 1.03109 D30 -2.12566 0.00000 -0.00002 0.00001 -0.00001 -2.12567 D31 -3.13985 0.00000 -0.00001 0.00002 0.00001 -3.13984 D32 -0.01341 0.00000 -0.00002 0.00001 0.00000 -0.01341 D33 -1.00385 0.00000 -0.00002 0.00002 0.00000 -1.00385 D34 2.12259 0.00000 -0.00002 0.00001 -0.00001 2.12258 D35 -0.97660 0.00000 0.00001 0.00001 0.00002 -0.97658 D36 1.25081 0.00000 0.00001 0.00000 0.00000 1.25081 D37 -3.00657 0.00000 0.00002 0.00001 0.00002 -3.00655 D38 -3.11897 0.00000 0.00002 0.00001 0.00003 -3.11894 D39 -0.89157 0.00000 0.00001 0.00000 0.00001 -0.89155 D40 1.13425 0.00000 0.00002 0.00001 0.00003 1.13428 D41 1.03549 0.00000 0.00001 0.00001 0.00003 1.03552 D42 -3.02029 0.00000 0.00001 0.00000 0.00001 -3.02028 D43 -0.99447 0.00000 0.00002 0.00001 0.00003 -0.99445 D44 3.08432 0.00000 0.00000 -0.00001 -0.00001 3.08431 D45 -1.16869 0.00000 0.00000 -0.00001 -0.00001 -1.16870 D46 0.95501 0.00000 0.00000 0.00000 0.00000 0.95501 D47 1.09058 0.00000 -0.00001 -0.00001 -0.00002 1.09056 D48 3.12075 0.00000 -0.00001 -0.00001 -0.00003 3.12073 D49 -1.03873 0.00000 -0.00001 -0.00001 -0.00002 -1.03874 D50 -1.03611 0.00000 -0.00001 -0.00002 -0.00003 -1.03614 D51 0.99406 0.00000 -0.00002 -0.00001 -0.00003 0.99403 D52 3.11777 0.00000 -0.00001 -0.00001 -0.00002 3.11775 D53 0.00004 0.00000 -0.00001 -0.00002 -0.00003 0.00001 D54 -2.20442 0.00000 -0.00002 -0.00001 -0.00003 -2.20444 D55 2.10104 0.00000 -0.00001 -0.00001 -0.00003 2.10101 D56 2.20451 0.00000 -0.00001 -0.00002 -0.00003 2.20448 D57 0.00005 0.00000 -0.00001 -0.00002 -0.00003 0.00002 D58 -1.97768 0.00000 -0.00001 -0.00002 -0.00003 -1.97771 D59 -2.10094 0.00000 -0.00001 -0.00002 -0.00003 -2.10097 D60 1.97779 0.00000 -0.00002 -0.00001 -0.00003 1.97776 D61 0.00006 0.00000 -0.00002 -0.00002 -0.00003 0.00003 D62 -1.88060 0.00000 -0.00006 0.00001 -0.00005 -1.88065 D63 2.29531 0.00000 -0.00008 0.00001 -0.00007 2.29524 D64 0.19626 0.00000 -0.00006 0.00001 -0.00005 0.19621 D65 1.88052 0.00000 0.00008 0.00002 0.00010 1.88062 D66 -0.19636 0.00000 0.00009 0.00002 0.00010 -0.19625 D67 -2.29540 0.00000 0.00009 0.00003 0.00012 -2.29528 D68 -0.00003 0.00000 0.00001 0.00000 0.00001 -0.00002 D69 2.11180 0.00000 0.00000 0.00001 0.00001 2.11182 D70 -2.11321 0.00000 0.00001 0.00001 0.00002 -2.11319 D71 -2.11188 0.00000 0.00001 0.00001 0.00002 -2.11187 D72 -0.00005 0.00000 0.00000 0.00002 0.00002 -0.00003 D73 2.05812 0.00000 0.00001 0.00002 0.00003 2.05814 D74 2.11312 0.00000 0.00001 0.00001 0.00002 2.11314 D75 -2.05823 0.00000 0.00001 0.00002 0.00002 -2.05821 D76 -0.00006 0.00000 0.00001 0.00002 0.00003 -0.00003 D77 1.75037 0.00000 0.00012 0.00000 0.00012 1.75049 D78 -2.33072 0.00000 0.00013 0.00001 0.00014 -2.33058 D79 -0.32262 0.00000 0.00011 0.00000 0.00011 -0.32251 D80 -1.75035 0.00000 -0.00011 -0.00001 -0.00012 -1.75047 D81 2.33073 0.00000 -0.00012 -0.00001 -0.00014 2.33060 D82 0.32266 0.00000 -0.00013 -0.00001 -0.00014 0.32253 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000252 0.001800 YES RMS Displacement 0.000045 0.001200 YES Predicted change in Energy=-2.840046D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5177 -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) 1.5177 -DE/DX = 0.0 ! ! R8 R(3,9) 1.5538 -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(7,22) 1.4438 -DE/DX = 0.0 ! ! R15 R(9,10) 1.1068 -DE/DX = 0.0 ! ! R16 R(9,23) 1.4438 -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(19,20) 1.0991 -DE/DX = 0.0 ! ! R23 R(19,21) 1.0994 -DE/DX = 0.0 ! ! R24 R(19,22) 1.4386 -DE/DX = 0.0 ! ! R25 R(19,23) 1.4386 -DE/DX = 0.0 ! ! A1 A(2,1,4) 114.5815 -DE/DX = 0.0 ! ! A2 A(2,1,5) 119.1773 -DE/DX = 0.0 ! ! A3 A(4,1,5) 126.2347 -DE/DX = 0.0 ! ! A4 A(1,2,7) 105.7344 -DE/DX = 0.0 ! ! A5 A(1,2,12) 113.1435 -DE/DX = 0.0 ! ! A6 A(1,2,16) 107.3665 -DE/DX = 0.0 ! ! A7 A(7,2,12) 110.4608 -DE/DX = 0.0 ! ! A8 A(7,2,16) 109.2858 -DE/DX = 0.0 ! ! A9 A(12,2,16) 110.6547 -DE/DX = 0.0 ! ! A10 A(4,3,9) 105.7334 -DE/DX = 0.0 ! ! A11 A(4,3,11) 113.1446 -DE/DX = 0.0 ! ! A12 A(4,3,13) 107.3656 -DE/DX = 0.0 ! ! A13 A(9,3,11) 110.4607 -DE/DX = 0.0 ! ! A14 A(9,3,13) 109.2875 -DE/DX = 0.0 ! ! A15 A(11,3,13) 110.6539 -DE/DX = 0.0 ! ! A16 A(1,4,3) 114.5809 -DE/DX = 0.0 ! ! A17 A(1,4,6) 126.2349 -DE/DX = 0.0 ! ! A18 A(3,4,6) 119.1777 -DE/DX = 0.0 ! ! A19 A(2,7,8) 111.783 -DE/DX = 0.0 ! ! A20 A(2,7,9) 109.6941 -DE/DX = 0.0 ! ! A21 A(2,7,22) 111.7749 -DE/DX = 0.0 ! ! A22 A(8,7,9) 114.1194 -DE/DX = 0.0 ! ! A23 A(8,7,22) 103.9643 -DE/DX = 0.0 ! ! A24 A(9,7,22) 105.2175 -DE/DX = 0.0 ! ! A25 A(3,9,7) 109.6946 -DE/DX = 0.0 ! ! A26 A(3,9,10) 111.7825 -DE/DX = 0.0 ! ! A27 A(3,9,23) 111.7754 -DE/DX = 0.0 ! ! A28 A(7,9,10) 114.119 -DE/DX = 0.0 ! ! A29 A(7,9,23) 105.2174 -DE/DX = 0.0 ! ! A30 A(10,9,23) 103.9644 -DE/DX = 0.0 ! ! A31 A(3,13,14) 109.2599 -DE/DX = 0.0 ! ! A32 A(3,13,15) 109.5261 -DE/DX = 0.0 ! ! A33 A(3,13,16) 109.9972 -DE/DX = 0.0 ! ! A34 A(14,13,15) 106.5141 -DE/DX = 0.0 ! ! A35 A(14,13,16) 110.9347 -DE/DX = 0.0 ! ! A36 A(15,13,16) 110.5375 -DE/DX = 0.0 ! ! A37 A(2,16,13) 109.9969 -DE/DX = 0.0 ! ! A38 A(2,16,17) 109.2591 -DE/DX = 0.0 ! ! A39 A(2,16,18) 109.5274 -DE/DX = 0.0 ! ! A40 A(13,16,17) 110.9346 -DE/DX = 0.0 ! ! A41 A(13,16,18) 110.5381 -DE/DX = 0.0 ! ! A42 A(17,16,18) 106.5133 -DE/DX = 0.0 ! ! A43 A(20,19,21) 115.5395 -DE/DX = 0.0 ! ! A44 A(20,19,22) 109.5479 -DE/DX = 0.0 ! ! A45 A(20,19,23) 109.5463 -DE/DX = 0.0 ! ! A46 A(21,19,22) 107.3453 -DE/DX = 0.0 ! ! A47 A(21,19,23) 107.3476 -DE/DX = 0.0 ! ! A48 A(22,19,23) 107.1761 -DE/DX = 0.0 ! ! A49 A(7,22,19) 109.4725 -DE/DX = 0.0 ! ! A50 A(9,23,19) 109.4726 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -59.0768 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) 179.9001 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) 57.5153 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 121.7915 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) 0.7685 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) -121.6163 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0003 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) -179.0597 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) 179.0603 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) 0.0003 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) -71.6702 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) 55.9515 -DE/DX = 0.0 ! ! D13 D(1,2,7,22) 172.2594 -DE/DX = 0.0 ! ! D14 D(12,2,7,8) 51.0781 -DE/DX = 0.0 ! ! D15 D(12,2,7,9) 178.6997 -DE/DX = 0.0 ! ! D16 D(12,2,7,22) -64.9924 -DE/DX = 0.0 ! ! D17 D(16,2,7,8) 173.0447 -DE/DX = 0.0 ! ! D18 D(16,2,7,9) -59.3337 -DE/DX = 0.0 ! ! D19 D(16,2,7,22) 56.9742 -DE/DX = 0.0 ! ! D20 D(1,2,16,13) -54.7153 -DE/DX = 0.0 ! ! D21 D(1,2,16,17) -176.715 -DE/DX = 0.0 ! ! D22 D(1,2,16,18) 66.9654 -DE/DX = 0.0 ! ! D23 D(7,2,16,13) 59.5181 -DE/DX = 0.0 ! ! D24 D(7,2,16,17) -62.4815 -DE/DX = 0.0 ! ! D25 D(7,2,16,18) -178.8011 -DE/DX = 0.0 ! ! D26 D(12,2,16,13) -178.632 -DE/DX = 0.0 ! ! D27 D(12,2,16,17) 59.3684 -DE/DX = 0.0 ! ! D28 D(12,2,16,18) -56.9513 -DE/DX = 0.0 ! ! D29 D(9,3,4,1) 59.077 -DE/DX = 0.0 ! ! D30 D(9,3,4,6) -121.7913 -DE/DX = 0.0 ! ! D31 D(11,3,4,1) -179.9001 -DE/DX = 0.0 ! ! D32 D(11,3,4,6) -0.7685 -DE/DX = 0.0 ! ! D33 D(13,3,4,1) -57.5162 -DE/DX = 0.0 ! ! D34 D(13,3,4,6) 121.6154 -DE/DX = 0.0 ! ! D35 D(4,3,9,7) -55.9551 -DE/DX = 0.0 ! ! D36 D(4,3,9,10) 71.6659 -DE/DX = 0.0 ! ! D37 D(4,3,9,23) -172.2635 -DE/DX = 0.0 ! ! D38 D(11,3,9,7) -178.704 -DE/DX = 0.0 ! ! D39 D(11,3,9,10) -51.0829 -DE/DX = 0.0 ! ! D40 D(11,3,9,23) 64.9877 -DE/DX = 0.0 ! ! D41 D(13,3,9,7) 59.3292 -DE/DX = 0.0 ! ! D42 D(13,3,9,10) -173.0497 -DE/DX = 0.0 ! ! D43 D(13,3,9,23) -56.9791 -DE/DX = 0.0 ! ! D44 D(4,3,13,14) 176.7185 -DE/DX = 0.0 ! ! D45 D(4,3,13,15) -66.9613 -DE/DX = 0.0 ! ! D46 D(4,3,13,16) 54.7181 -DE/DX = 0.0 ! ! D47 D(9,3,13,14) 62.4859 -DE/DX = 0.0 ! ! D48 D(9,3,13,15) 178.8061 -DE/DX = 0.0 ! ! D49 D(9,3,13,16) -59.5146 -DE/DX = 0.0 ! ! D50 D(11,3,13,14) -59.3646 -DE/DX = 0.0 ! ! D51 D(11,3,13,15) 56.9557 -DE/DX = 0.0 ! ! D52 D(11,3,13,16) 178.635 -DE/DX = 0.0 ! ! D53 D(2,7,9,3) 0.0024 -DE/DX = 0.0 ! ! D54 D(2,7,9,10) -126.3037 -DE/DX = 0.0 ! ! D55 D(2,7,9,23) 120.3806 -DE/DX = 0.0 ! ! D56 D(8,7,9,3) 126.3093 -DE/DX = 0.0 ! ! D57 D(8,7,9,10) 0.0031 -DE/DX = 0.0 ! ! D58 D(8,7,9,23) -113.3126 -DE/DX = 0.0 ! ! D59 D(22,7,9,3) -120.3749 -DE/DX = 0.0 ! ! D60 D(22,7,9,10) 113.319 -DE/DX = 0.0 ! ! D61 D(22,7,9,23) 0.0033 -DE/DX = 0.0 ! ! D62 D(2,7,22,19) -107.7506 -DE/DX = 0.0 ! ! D63 D(8,7,22,19) 131.5118 -DE/DX = 0.0 ! ! D64 D(9,7,22,19) 11.2449 -DE/DX = 0.0 ! ! D65 D(3,9,23,19) 107.7459 -DE/DX = 0.0 ! ! D66 D(7,9,23,19) -11.2504 -DE/DX = 0.0 ! ! D67 D(10,9,23,19) -131.5168 -DE/DX = 0.0 ! ! D68 D(3,13,16,2) -0.0017 -DE/DX = 0.0 ! ! D69 D(3,13,16,17) 120.9975 -DE/DX = 0.0 ! ! D70 D(3,13,16,18) -121.0782 -DE/DX = 0.0 ! ! D71 D(14,13,16,2) -121.0021 -DE/DX = 0.0 ! ! D72 D(14,13,16,17) -0.0029 -DE/DX = 0.0 ! ! D73 D(14,13,16,18) 117.9214 -DE/DX = 0.0 ! ! D74 D(15,13,16,2) 121.0729 -DE/DX = 0.0 ! ! D75 D(15,13,16,17) -117.9279 -DE/DX = 0.0 ! ! D76 D(15,13,16,18) -0.0036 -DE/DX = 0.0 ! ! D77 D(20,19,22,7) 100.2888 -DE/DX = 0.0 ! ! D78 D(21,19,22,7) -133.5403 -DE/DX = 0.0 ! ! D79 D(23,19,22,7) -18.4849 -DE/DX = 0.0 ! ! D80 D(20,19,23,9) -100.2876 -DE/DX = 0.0 ! ! D81 D(21,19,23,9) 133.5411 -DE/DX = 0.0 ! ! D82 D(22,19,23,9) 18.4872 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.691454 0.272933 0.125418 2 6 0 -1.200589 0.126567 -0.118397 3 6 0 -2.048436 2.588073 -0.035447 4 6 0 -3.128292 1.541168 0.168161 5 1 0 -3.291468 -0.612668 0.260130 6 1 0 -4.143189 1.860074 0.343472 7 6 0 -0.926298 0.821056 -1.480987 8 1 0 -1.326070 0.233327 -2.329368 9 6 0 -1.433300 2.292895 -1.431396 10 1 0 -2.127570 2.559951 -2.250950 11 1 0 -2.434252 3.624977 0.006052 12 1 0 -0.865912 -0.928373 -0.147393 13 6 0 -0.971723 2.360959 1.057159 14 1 0 -0.139402 3.070618 0.901665 15 1 0 -1.398374 2.590268 2.048786 16 6 0 -0.469080 0.901726 1.007968 17 1 0 0.620227 0.865317 0.827271 18 1 0 -0.643613 0.399301 1.974941 19 6 0 0.912840 2.283258 -1.616990 20 1 0 1.398881 2.417842 -0.640429 21 1 0 1.532281 2.526073 -2.492220 22 8 0 0.487374 0.916338 -1.758598 23 8 0 -0.266375 3.104441 -1.684952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517744 0.000000 3 C 2.408157 2.604753 0.000000 4 C 1.342041 2.408163 1.517746 0.000000 5 H 1.078172 2.249784 3.446337 2.161966 0.000000 6 H 2.161967 3.446341 2.249789 1.078171 2.616645 7 C 2.448827 1.553771 2.543842 2.843770 3.268193 8 H 2.809238 2.217101 3.365816 3.346058 3.359166 9 C 2.843742 2.543835 1.553769 2.448811 3.841399 10 H 3.345974 3.365774 2.217094 2.809174 4.210190 11 H 3.364015 3.711641 1.107134 2.202323 4.330936 12 H 2.202309 1.107135 3.711642 3.364011 2.479731 13 C 2.861025 2.535117 1.550703 2.472481 3.854729 14 H 3.865561 3.291516 2.180697 3.436670 4.890162 15 H 3.277414 3.287191 2.183258 2.762241 4.128184 16 C 2.472493 1.550702 2.535123 2.861043 3.289153 17 H 3.436676 2.180690 3.291494 3.865565 4.219887 18 H 2.762310 2.183270 3.287235 3.277490 3.312974 19 C 4.479768 3.371006 3.370956 4.479755 5.439318 20 H 4.681666 3.504241 3.504138 4.681631 5.656357 21 H 5.456061 4.342953 4.342938 5.456061 6.379317 22 O 3.750791 2.482583 3.492031 4.144376 4.548931 23 O 4.144380 3.492075 2.482589 3.750789 5.172179 6 7 8 9 10 6 H 0.000000 7 C 3.841432 0.000000 8 H 4.210289 1.106794 0.000000 9 C 3.268178 1.557504 2.249371 0.000000 10 H 3.359103 2.249368 2.462058 1.106797 0.000000 11 H 2.479758 3.513856 4.264450 2.200592 2.514436 12 H 4.330927 2.200596 2.514420 3.513852 4.264404 13 C 3.289139 2.969099 4.015090 2.531915 3.509867 14 H 4.219870 3.369980 4.460714 2.778885 3.761991 15 H 3.312898 3.976464 4.972789 3.493039 4.361236 16 C 3.854746 2.531888 3.509844 2.969103 4.015078 17 H 4.890167 2.778805 3.761895 3.369945 4.460675 18 H 4.128267 3.493025 4.361235 3.976485 4.972795 19 C 5.439295 2.353499 3.118079 2.353489 3.118102 20 H 5.656298 2.943250 3.879430 2.943211 3.879412 21 H 6.379315 3.158209 3.667884 3.158226 3.667952 22 O 5.172181 1.443819 2.020114 2.385573 3.127589 23 O 4.548917 2.385570 3.127542 1.443819 2.020117 11 12 13 14 15 11 H 0.000000 12 H 4.818322 0.000000 13 C 2.200354 3.504546 0.000000 14 H 2.525029 4.197650 1.104786 0.000000 15 H 2.513250 4.181812 1.103602 1.769642 0.000000 16 C 3.504544 2.200363 1.544160 2.196378 2.190448 17 H 4.197613 2.525056 2.196382 2.333649 2.922722 18 H 4.181853 2.513252 2.190452 2.922684 2.318503 19 C 3.954427 3.954523 3.272413 2.840911 4.344408 20 H 4.070384 4.070568 2.916300 2.273871 3.884102 21 H 4.814804 4.814846 4.346883 3.822239 5.404961 22 O 4.357363 2.798271 3.484879 3.480053 4.566647 23 O 2.798239 4.357421 2.927363 2.589953 3.935302 16 17 18 19 20 16 C 0.000000 17 H 1.104792 0.000000 18 H 1.103598 1.769635 0.000000 19 C 3.272421 2.840879 4.344400 0.000000 20 H 2.916351 2.273935 3.884128 1.099100 0.000000 21 H 4.346869 3.822169 5.404924 1.099406 1.859742 22 O 2.927270 2.589783 3.935197 1.438592 2.082225 23 O 3.484948 3.480087 4.566717 1.438578 2.082192 21 22 23 21 H 0.000000 22 O 2.054575 0.000000 23 O 2.054593 2.315460 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 2.021273 0.670963 -0.659109 2 6 0 0.793027 1.302373 -0.029601 3 6 0 0.792987 -1.302380 -0.029465 4 6 0 2.021258 -0.671078 -0.659037 5 1 0 2.801604 1.308235 -1.043067 6 1 0 2.801574 -1.308410 -1.042921 7 6 0 -0.417667 0.778727 -0.850708 8 1 0 -0.455752 1.230973 -1.860172 9 6 0 -0.417667 -0.778777 -0.850655 10 1 0 -0.455698 -1.231085 -1.860096 11 1 0 0.818481 -2.409165 -0.040484 12 1 0 0.818574 2.409157 -0.040754 13 6 0 0.693640 -0.772003 1.424327 14 1 0 -0.225004 -1.166723 1.894263 15 1 0 1.540368 -1.159137 2.016878 16 6 0 0.693638 0.772157 1.424245 17 1 0 -0.225037 1.166926 1.894096 18 1 0 1.540322 1.159365 2.016803 19 6 0 -2.294594 -0.000001 0.336595 20 1 0 -2.118627 -0.000021 1.421517 21 1 0 -3.349666 0.000039 0.027536 22 8 0 -1.675389 1.157727 -0.251450 23 8 0 -1.675423 -1.157733 -0.251444 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9948580 1.1848603 1.0821581 ********************************************************************** 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 -- -0.94986 -0.85910 -0.80711 -0.77377 -0.76133 Alpha occ. eigenvalues -- -0.66503 -0.64970 -0.63611 -0.61520 -0.56586 Alpha occ. eigenvalues -- -0.56242 -0.55612 -0.51825 -0.51800 -0.50281 Alpha occ. eigenvalues -- -0.49214 -0.48782 -0.47041 -0.46949 -0.43645 Alpha occ. eigenvalues -- -0.41418 -0.41380 -0.38132 -0.38061 -0.35623 Alpha virt. eigenvalues -- 0.02851 0.05997 0.08033 0.11105 0.12194 Alpha virt. eigenvalues -- 0.12541 0.13407 0.13938 0.14476 0.14674 Alpha virt. eigenvalues -- 0.15436 0.16558 0.17453 0.18614 0.19248 Alpha virt. eigenvalues -- 0.19606 0.20204 0.20288 0.20507 0.20908 Alpha virt. eigenvalues -- 0.22150 0.22223 0.22338 0.22458 0.23382 Alpha virt. eigenvalues -- 0.23427 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.172511 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.122140 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.122142 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.172512 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.853452 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 3.897368 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.862236 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.897366 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 0.860107 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 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 4.256647 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.859141 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 4.256649 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 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 C 3.770478 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.888604 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.867814 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.486825 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.486821 Mulliken charges: 1 1 C -0.172511 2 C -0.122140 3 C -0.122142 4 C -0.172512 5 H 0.146548 6 H 0.146548 7 C 0.102632 8 H 0.137764 9 C 0.102634 10 H 0.137766 11 H 0.139893 12 H 0.139892 13 C -0.256647 14 H 0.140859 15 H 0.133872 16 C -0.256649 17 H 0.140864 18 H 0.133871 19 C 0.229522 20 H 0.111396 21 H 0.132186 22 O -0.486825 23 O -0.486821 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.025963 2 C 0.017752 3 C 0.017751 4 C -0.025964 7 C 0.240396 9 C 0.240400 13 C 0.018084 16 C 0.018086 19 C 0.473104 22 O -0.486825 23 O -0.486821 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6028 Y= 0.0000 Z= 0.4170 Tot= 1.6562 N-N= 3.891771003977D+02 E-N=-7.019071009984D+02 KE=-3.769905502164D+01 1|1| IMPERIAL COLLEGE-CHWS-271|FOpt|RPM6|ZDO|C9H12O2|PS4615|06-Feb-201 8|0||# opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine| |Title Card Required||0,1|C,-2.6914535208,0.2729332069,0.1254182742|C, -1.2005887919,0.126566969,-0.1183967726|C,-2.0484360007,2.5880730945,- 0.0354469639|C,-3.128291556,1.5411683249,0.1681611123|H,-3.2914681713, -0.6126683196,0.2601299473|H,-4.1431890225,1.8600743354,0.34347179|C,- 0.9262976093,0.8210561392,-1.4809871705|H,-1.3260701838,0.2333272459,- 2.3293679858|C,-1.4332998001,2.2928946727,-1.4313964127|H,-2.127570429 3,2.5599512511,-2.2509501122|H,-2.4342517138,3.624976646,0.0060518761| H,-0.8659121909,-0.9283729517,-0.1473932154|C,-0.9717228212,2.36095886 38,1.0571591819|H,-0.1394023332,3.0706176452,0.9016651622|H,-1.3983737 877,2.5902682083,2.0487861672|C,-0.4690798206,0.9017261245,1.007968345 6|H,0.6202267392,0.8653174997,0.8272714951|H,-0.6436126218,0.399301137 6,1.9749409274|C,0.9128399755,2.2832582771,-1.6169901462|H,1.398881446 6,2.4178417678,-0.640429289|H,1.5322809087,2.5260729386,-2.492220462|O ,0.4873743219,0.9163376097,-1.7585981146|O,-0.266374667,3.1044407531,- 1.6849522844||Version=EM64W-G09RevD.01|State=1-A|HF=-0.1136716|RMSD=5. 705e-009|RMSF=2.190e-006|Dipole=-0.3820044,-0.1486354,0.5065152|PG=C01 [X(C9H12O2)]||@ HUMANKIND PERIODICALLY GOES THROUGH A SPEEDUP OF ITS AFFAIRS, THEREBY EXPERIENCING THE RACE BETWEEN THE RENEWABLE VITALITY OF THE LIVING, AND THE BECKONING VITIATION OF DECADENCE. IN THIS PERIODIC RACE, ANY PAUSE BECOMES A LUXURY. ONLY THEN CAN ONE REFLECT THAT ALL IS PERMITTED; ALL IS POSSIBLE. -- THE APOCRYPHA OF MUAD'DIB CHILDREN OF DUNE, BY FRANK HERBERT Job cpu time: 0 days 0 hours 0 minutes 53.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 06 14:21:44 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 2 - exo - real\start from product\product_min_pm6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.6914535208,0.2729332069,0.1254182742 C,0,-1.2005887919,0.126566969,-0.1183967726 C,0,-2.0484360007,2.5880730945,-0.0354469639 C,0,-3.128291556,1.5411683249,0.1681611123 H,0,-3.2914681713,-0.6126683196,0.2601299473 H,0,-4.1431890225,1.8600743354,0.34347179 C,0,-0.9262976093,0.8210561392,-1.4809871705 H,0,-1.3260701838,0.2333272459,-2.3293679858 C,0,-1.4332998001,2.2928946727,-1.4313964127 H,0,-2.1275704293,2.5599512511,-2.2509501122 H,0,-2.4342517138,3.624976646,0.0060518761 H,0,-0.8659121909,-0.9283729517,-0.1473932154 C,0,-0.9717228212,2.3609588638,1.0571591819 H,0,-0.1394023332,3.0706176452,0.9016651622 H,0,-1.3983737877,2.5902682083,2.0487861672 C,0,-0.4690798206,0.9017261245,1.0079683456 H,0,0.6202267392,0.8653174997,0.8272714951 H,0,-0.6436126218,0.3993011376,1.9749409274 C,0,0.9128399755,2.2832582771,-1.6169901462 H,0,1.3988814466,2.4178417678,-0.640429289 H,0,1.5322809087,2.5260729386,-2.492220462 O,0,0.4873743219,0.9163376097,-1.7585981146 O,0,-0.266374667,3.1044407531,-1.6849522844 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5177 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) 1.5177 calculate D2E/DX2 analytically ! ! R8 R(3,9) 1.5538 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(7,22) 1.4438 calculate D2E/DX2 analytically ! ! R15 R(9,10) 1.1068 calculate D2E/DX2 analytically ! ! R16 R(9,23) 1.4438 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(19,20) 1.0991 calculate D2E/DX2 analytically ! ! R23 R(19,21) 1.0994 calculate D2E/DX2 analytically ! ! R24 R(19,22) 1.4386 calculate D2E/DX2 analytically ! ! R25 R(19,23) 1.4386 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 114.5815 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 119.1773 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 126.2347 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 105.7344 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 113.1435 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 107.3665 calculate D2E/DX2 analytically ! ! A7 A(7,2,12) 110.4608 calculate D2E/DX2 analytically ! ! A8 A(7,2,16) 109.2858 calculate D2E/DX2 analytically ! ! A9 A(12,2,16) 110.6547 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 105.7334 calculate D2E/DX2 analytically ! ! A11 A(4,3,11) 113.1446 calculate D2E/DX2 analytically ! ! A12 A(4,3,13) 107.3656 calculate D2E/DX2 analytically ! ! A13 A(9,3,11) 110.4607 calculate D2E/DX2 analytically ! ! A14 A(9,3,13) 109.2875 calculate D2E/DX2 analytically ! ! A15 A(11,3,13) 110.6539 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 114.5809 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 126.2349 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 119.1777 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 111.783 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 109.6941 calculate D2E/DX2 analytically ! ! A21 A(2,7,22) 111.7749 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 114.1194 calculate D2E/DX2 analytically ! ! A23 A(8,7,22) 103.9643 calculate D2E/DX2 analytically ! ! A24 A(9,7,22) 105.2175 calculate D2E/DX2 analytically ! ! A25 A(3,9,7) 109.6946 calculate D2E/DX2 analytically ! ! A26 A(3,9,10) 111.7825 calculate D2E/DX2 analytically ! ! A27 A(3,9,23) 111.7754 calculate D2E/DX2 analytically ! ! A28 A(7,9,10) 114.119 calculate D2E/DX2 analytically ! ! A29 A(7,9,23) 105.2174 calculate D2E/DX2 analytically ! ! A30 A(10,9,23) 103.9644 calculate D2E/DX2 analytically ! ! A31 A(3,13,14) 109.2599 calculate D2E/DX2 analytically ! ! A32 A(3,13,15) 109.5261 calculate D2E/DX2 analytically ! ! A33 A(3,13,16) 109.9972 calculate D2E/DX2 analytically ! ! A34 A(14,13,15) 106.5141 calculate D2E/DX2 analytically ! ! A35 A(14,13,16) 110.9347 calculate D2E/DX2 analytically ! ! A36 A(15,13,16) 110.5375 calculate D2E/DX2 analytically ! ! A37 A(2,16,13) 109.9969 calculate D2E/DX2 analytically ! ! A38 A(2,16,17) 109.2591 calculate D2E/DX2 analytically ! ! A39 A(2,16,18) 109.5274 calculate D2E/DX2 analytically ! ! A40 A(13,16,17) 110.9346 calculate D2E/DX2 analytically ! ! A41 A(13,16,18) 110.5381 calculate D2E/DX2 analytically ! ! A42 A(17,16,18) 106.5133 calculate D2E/DX2 analytically ! ! A43 A(20,19,21) 115.5395 calculate D2E/DX2 analytically ! ! A44 A(20,19,22) 109.5479 calculate D2E/DX2 analytically ! ! A45 A(20,19,23) 109.5463 calculate D2E/DX2 analytically ! ! A46 A(21,19,22) 107.3453 calculate D2E/DX2 analytically ! ! A47 A(21,19,23) 107.3476 calculate D2E/DX2 analytically ! ! A48 A(22,19,23) 107.1761 calculate D2E/DX2 analytically ! ! A49 A(7,22,19) 109.4725 calculate D2E/DX2 analytically ! ! A50 A(9,23,19) 109.4726 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -59.0768 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) 179.9001 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) 57.5153 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 121.7915 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) 0.7685 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,16) -121.6163 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 0.0003 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) -179.0597 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) 179.0603 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) 0.0003 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) -71.6702 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) 55.9515 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,22) 172.2594 calculate D2E/DX2 analytically ! ! D14 D(12,2,7,8) 51.0781 calculate D2E/DX2 analytically ! ! D15 D(12,2,7,9) 178.6997 calculate D2E/DX2 analytically ! ! D16 D(12,2,7,22) -64.9924 calculate D2E/DX2 analytically ! ! D17 D(16,2,7,8) 173.0447 calculate D2E/DX2 analytically ! ! D18 D(16,2,7,9) -59.3337 calculate D2E/DX2 analytically ! ! D19 D(16,2,7,22) 56.9742 calculate D2E/DX2 analytically ! ! D20 D(1,2,16,13) -54.7153 calculate D2E/DX2 analytically ! ! D21 D(1,2,16,17) -176.715 calculate D2E/DX2 analytically ! ! D22 D(1,2,16,18) 66.9654 calculate D2E/DX2 analytically ! ! D23 D(7,2,16,13) 59.5181 calculate D2E/DX2 analytically ! ! D24 D(7,2,16,17) -62.4815 calculate D2E/DX2 analytically ! ! D25 D(7,2,16,18) -178.8011 calculate D2E/DX2 analytically ! ! D26 D(12,2,16,13) -178.632 calculate D2E/DX2 analytically ! ! D27 D(12,2,16,17) 59.3684 calculate D2E/DX2 analytically ! ! D28 D(12,2,16,18) -56.9513 calculate D2E/DX2 analytically ! ! D29 D(9,3,4,1) 59.077 calculate D2E/DX2 analytically ! ! D30 D(9,3,4,6) -121.7913 calculate D2E/DX2 analytically ! ! D31 D(11,3,4,1) -179.9001 calculate D2E/DX2 analytically ! ! D32 D(11,3,4,6) -0.7685 calculate D2E/DX2 analytically ! ! D33 D(13,3,4,1) -57.5162 calculate D2E/DX2 analytically ! ! D34 D(13,3,4,6) 121.6154 calculate D2E/DX2 analytically ! ! D35 D(4,3,9,7) -55.9551 calculate D2E/DX2 analytically ! ! D36 D(4,3,9,10) 71.6659 calculate D2E/DX2 analytically ! ! D37 D(4,3,9,23) -172.2635 calculate D2E/DX2 analytically ! ! D38 D(11,3,9,7) -178.704 calculate D2E/DX2 analytically ! ! D39 D(11,3,9,10) -51.0829 calculate D2E/DX2 analytically ! ! D40 D(11,3,9,23) 64.9877 calculate D2E/DX2 analytically ! ! D41 D(13,3,9,7) 59.3292 calculate D2E/DX2 analytically ! ! D42 D(13,3,9,10) -173.0497 calculate D2E/DX2 analytically ! ! D43 D(13,3,9,23) -56.9791 calculate D2E/DX2 analytically ! ! D44 D(4,3,13,14) 176.7185 calculate D2E/DX2 analytically ! ! D45 D(4,3,13,15) -66.9613 calculate D2E/DX2 analytically ! ! D46 D(4,3,13,16) 54.7181 calculate D2E/DX2 analytically ! ! D47 D(9,3,13,14) 62.4859 calculate D2E/DX2 analytically ! ! D48 D(9,3,13,15) 178.8061 calculate D2E/DX2 analytically ! ! D49 D(9,3,13,16) -59.5146 calculate D2E/DX2 analytically ! ! D50 D(11,3,13,14) -59.3646 calculate D2E/DX2 analytically ! ! D51 D(11,3,13,15) 56.9557 calculate D2E/DX2 analytically ! ! D52 D(11,3,13,16) 178.635 calculate D2E/DX2 analytically ! ! D53 D(2,7,9,3) 0.0024 calculate D2E/DX2 analytically ! ! D54 D(2,7,9,10) -126.3037 calculate D2E/DX2 analytically ! ! D55 D(2,7,9,23) 120.3806 calculate D2E/DX2 analytically ! ! D56 D(8,7,9,3) 126.3093 calculate D2E/DX2 analytically ! ! D57 D(8,7,9,10) 0.0031 calculate D2E/DX2 analytically ! ! D58 D(8,7,9,23) -113.3126 calculate D2E/DX2 analytically ! ! D59 D(22,7,9,3) -120.3749 calculate D2E/DX2 analytically ! ! D60 D(22,7,9,10) 113.319 calculate D2E/DX2 analytically ! ! D61 D(22,7,9,23) 0.0033 calculate D2E/DX2 analytically ! ! D62 D(2,7,22,19) -107.7506 calculate D2E/DX2 analytically ! ! D63 D(8,7,22,19) 131.5118 calculate D2E/DX2 analytically ! ! D64 D(9,7,22,19) 11.2449 calculate D2E/DX2 analytically ! ! D65 D(3,9,23,19) 107.7459 calculate D2E/DX2 analytically ! ! D66 D(7,9,23,19) -11.2504 calculate D2E/DX2 analytically ! ! D67 D(10,9,23,19) -131.5168 calculate D2E/DX2 analytically ! ! D68 D(3,13,16,2) -0.0017 calculate D2E/DX2 analytically ! ! D69 D(3,13,16,17) 120.9975 calculate D2E/DX2 analytically ! ! D70 D(3,13,16,18) -121.0782 calculate D2E/DX2 analytically ! ! D71 D(14,13,16,2) -121.0021 calculate D2E/DX2 analytically ! ! D72 D(14,13,16,17) -0.0029 calculate D2E/DX2 analytically ! ! D73 D(14,13,16,18) 117.9214 calculate D2E/DX2 analytically ! ! D74 D(15,13,16,2) 121.0729 calculate D2E/DX2 analytically ! ! D75 D(15,13,16,17) -117.9279 calculate D2E/DX2 analytically ! ! D76 D(15,13,16,18) -0.0036 calculate D2E/DX2 analytically ! ! D77 D(20,19,22,7) 100.2888 calculate D2E/DX2 analytically ! ! D78 D(21,19,22,7) -133.5403 calculate D2E/DX2 analytically ! ! D79 D(23,19,22,7) -18.4849 calculate D2E/DX2 analytically ! ! D80 D(20,19,23,9) -100.2876 calculate D2E/DX2 analytically ! ! D81 D(21,19,23,9) 133.5411 calculate D2E/DX2 analytically ! ! D82 D(22,19,23,9) 18.4872 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 -2.691454 0.272933 0.125418 2 6 0 -1.200589 0.126567 -0.118397 3 6 0 -2.048436 2.588073 -0.035447 4 6 0 -3.128292 1.541168 0.168161 5 1 0 -3.291468 -0.612668 0.260130 6 1 0 -4.143189 1.860074 0.343472 7 6 0 -0.926298 0.821056 -1.480987 8 1 0 -1.326070 0.233327 -2.329368 9 6 0 -1.433300 2.292895 -1.431396 10 1 0 -2.127570 2.559951 -2.250950 11 1 0 -2.434252 3.624977 0.006052 12 1 0 -0.865912 -0.928373 -0.147393 13 6 0 -0.971723 2.360959 1.057159 14 1 0 -0.139402 3.070618 0.901665 15 1 0 -1.398374 2.590268 2.048786 16 6 0 -0.469080 0.901726 1.007968 17 1 0 0.620227 0.865317 0.827271 18 1 0 -0.643613 0.399301 1.974941 19 6 0 0.912840 2.283258 -1.616990 20 1 0 1.398881 2.417842 -0.640429 21 1 0 1.532281 2.526073 -2.492220 22 8 0 0.487374 0.916338 -1.758598 23 8 0 -0.266375 3.104441 -1.684952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517744 0.000000 3 C 2.408157 2.604753 0.000000 4 C 1.342041 2.408163 1.517746 0.000000 5 H 1.078172 2.249784 3.446337 2.161966 0.000000 6 H 2.161967 3.446341 2.249789 1.078171 2.616645 7 C 2.448827 1.553771 2.543842 2.843770 3.268193 8 H 2.809238 2.217101 3.365816 3.346058 3.359166 9 C 2.843742 2.543835 1.553769 2.448811 3.841399 10 H 3.345974 3.365774 2.217094 2.809174 4.210190 11 H 3.364015 3.711641 1.107134 2.202323 4.330936 12 H 2.202309 1.107135 3.711642 3.364011 2.479731 13 C 2.861025 2.535117 1.550703 2.472481 3.854729 14 H 3.865561 3.291516 2.180697 3.436670 4.890162 15 H 3.277414 3.287191 2.183258 2.762241 4.128184 16 C 2.472493 1.550702 2.535123 2.861043 3.289153 17 H 3.436676 2.180690 3.291494 3.865565 4.219887 18 H 2.762310 2.183270 3.287235 3.277490 3.312974 19 C 4.479768 3.371006 3.370956 4.479755 5.439318 20 H 4.681666 3.504241 3.504138 4.681631 5.656357 21 H 5.456061 4.342953 4.342938 5.456061 6.379317 22 O 3.750791 2.482583 3.492031 4.144376 4.548931 23 O 4.144380 3.492075 2.482589 3.750789 5.172179 6 7 8 9 10 6 H 0.000000 7 C 3.841432 0.000000 8 H 4.210289 1.106794 0.000000 9 C 3.268178 1.557504 2.249371 0.000000 10 H 3.359103 2.249368 2.462058 1.106797 0.000000 11 H 2.479758 3.513856 4.264450 2.200592 2.514436 12 H 4.330927 2.200596 2.514420 3.513852 4.264404 13 C 3.289139 2.969099 4.015090 2.531915 3.509867 14 H 4.219870 3.369980 4.460714 2.778885 3.761991 15 H 3.312898 3.976464 4.972789 3.493039 4.361236 16 C 3.854746 2.531888 3.509844 2.969103 4.015078 17 H 4.890167 2.778805 3.761895 3.369945 4.460675 18 H 4.128267 3.493025 4.361235 3.976485 4.972795 19 C 5.439295 2.353499 3.118079 2.353489 3.118102 20 H 5.656298 2.943250 3.879430 2.943211 3.879412 21 H 6.379315 3.158209 3.667884 3.158226 3.667952 22 O 5.172181 1.443819 2.020114 2.385573 3.127589 23 O 4.548917 2.385570 3.127542 1.443819 2.020117 11 12 13 14 15 11 H 0.000000 12 H 4.818322 0.000000 13 C 2.200354 3.504546 0.000000 14 H 2.525029 4.197650 1.104786 0.000000 15 H 2.513250 4.181812 1.103602 1.769642 0.000000 16 C 3.504544 2.200363 1.544160 2.196378 2.190448 17 H 4.197613 2.525056 2.196382 2.333649 2.922722 18 H 4.181853 2.513252 2.190452 2.922684 2.318503 19 C 3.954427 3.954523 3.272413 2.840911 4.344408 20 H 4.070384 4.070568 2.916300 2.273871 3.884102 21 H 4.814804 4.814846 4.346883 3.822239 5.404961 22 O 4.357363 2.798271 3.484879 3.480053 4.566647 23 O 2.798239 4.357421 2.927363 2.589953 3.935302 16 17 18 19 20 16 C 0.000000 17 H 1.104792 0.000000 18 H 1.103598 1.769635 0.000000 19 C 3.272421 2.840879 4.344400 0.000000 20 H 2.916351 2.273935 3.884128 1.099100 0.000000 21 H 4.346869 3.822169 5.404924 1.099406 1.859742 22 O 2.927270 2.589783 3.935197 1.438592 2.082225 23 O 3.484948 3.480087 4.566717 1.438578 2.082192 21 22 23 21 H 0.000000 22 O 2.054575 0.000000 23 O 2.054593 2.315460 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 2.021273 0.670963 -0.659109 2 6 0 0.793027 1.302373 -0.029601 3 6 0 0.792987 -1.302380 -0.029465 4 6 0 2.021258 -0.671078 -0.659037 5 1 0 2.801604 1.308235 -1.043067 6 1 0 2.801574 -1.308410 -1.042921 7 6 0 -0.417667 0.778727 -0.850708 8 1 0 -0.455752 1.230973 -1.860172 9 6 0 -0.417667 -0.778777 -0.850655 10 1 0 -0.455698 -1.231085 -1.860096 11 1 0 0.818481 -2.409165 -0.040484 12 1 0 0.818574 2.409157 -0.040754 13 6 0 0.693640 -0.772003 1.424327 14 1 0 -0.225004 -1.166723 1.894263 15 1 0 1.540368 -1.159137 2.016878 16 6 0 0.693638 0.772157 1.424245 17 1 0 -0.225037 1.166926 1.894096 18 1 0 1.540322 1.159365 2.016803 19 6 0 -2.294594 -0.000001 0.336595 20 1 0 -2.118627 -0.000021 1.421517 21 1 0 -3.349666 0.000039 0.027536 22 8 0 -1.675389 1.157727 -0.251450 23 8 0 -1.675423 -1.157733 -0.251444 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9948580 1.1848603 1.0821581 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 389.1771003977 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\ps4615\Desktop\TS comp lab\Exercise 2 - exo - real\start from product\product_min_pm6.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=911009. 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) = -0.113671609210 A.U. after 2 cycles NFock= 1 Conv=0.87D-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 -- -0.94986 -0.85910 -0.80711 -0.77377 -0.76133 Alpha occ. eigenvalues -- -0.66503 -0.64970 -0.63611 -0.61520 -0.56586 Alpha occ. eigenvalues -- -0.56242 -0.55612 -0.51825 -0.51800 -0.50281 Alpha occ. eigenvalues -- -0.49214 -0.48782 -0.47041 -0.46949 -0.43645 Alpha occ. eigenvalues -- -0.41418 -0.41380 -0.38132 -0.38061 -0.35623 Alpha virt. eigenvalues -- 0.02851 0.05997 0.08033 0.11105 0.12194 Alpha virt. eigenvalues -- 0.12541 0.13407 0.13938 0.14476 0.14674 Alpha virt. eigenvalues -- 0.15436 0.16558 0.17453 0.18614 0.19248 Alpha virt. eigenvalues -- 0.19606 0.20204 0.20288 0.20507 0.20908 Alpha virt. eigenvalues -- 0.22150 0.22223 0.22338 0.22458 0.23382 Alpha virt. eigenvalues -- 0.23427 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.172511 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.122140 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.122142 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.172512 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.853452 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 3.897368 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.862236 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.897366 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 0.860107 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 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 4.256647 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.859141 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 4.256649 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 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 C 3.770478 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.888604 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.867814 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.486825 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.486821 Mulliken charges: 1 1 C -0.172511 2 C -0.122140 3 C -0.122142 4 C -0.172512 5 H 0.146548 6 H 0.146548 7 C 0.102632 8 H 0.137764 9 C 0.102634 10 H 0.137766 11 H 0.139893 12 H 0.139892 13 C -0.256647 14 H 0.140859 15 H 0.133872 16 C -0.256649 17 H 0.140864 18 H 0.133871 19 C 0.229522 20 H 0.111396 21 H 0.132186 22 O -0.486825 23 O -0.486821 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.025963 2 C 0.017752 3 C 0.017751 4 C -0.025964 7 C 0.240396 9 C 0.240400 13 C 0.018084 16 C 0.018086 19 C 0.473104 22 O -0.486825 23 O -0.486821 APT charges: 1 1 C -0.194432 2 C -0.125206 3 C -0.125212 4 C -0.194434 5 H 0.168841 6 H 0.168842 7 C 0.263401 8 H 0.093375 9 C 0.263413 10 H 0.093378 11 H 0.124175 12 H 0.124174 13 C -0.254575 14 H 0.132281 15 H 0.127459 16 C -0.254577 17 H 0.132286 18 H 0.127459 19 C 0.477953 20 H 0.041639 21 H 0.104506 22 O -0.647385 23 O -0.647389 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.025591 2 C -0.001033 3 C -0.001037 4 C -0.025592 7 C 0.356776 9 C 0.356791 13 C 0.005165 16 C 0.005168 19 C 0.624098 22 O -0.647385 23 O -0.647389 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6028 Y= 0.0000 Z= 0.4170 Tot= 1.6562 N-N= 3.891771003977D+02 E-N=-7.019071010039D+02 KE=-3.769905502367D+01 Exact polarizability: 71.190 0.000 75.886 -6.266 -0.001 53.327 Approx polarizability: 51.222 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 --- -1.9529 -1.6842 -1.3106 -0.0025 0.2246 0.2811 Low frequencies --- 103.9807 156.1030 226.4179 Diagonal vibrational polarizability: 13.9703200 5.5509240 18.8321210 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 -- 103.9807 156.1030 226.4179 Red. masses -- 5.0756 2.3786 4.3513 Frc consts -- 0.0323 0.0342 0.1314 IR Inten -- 0.1653 15.2334 7.4862 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 6 0.00 -0.16 0.00 0.20 0.00 0.21 -0.05 0.00 -0.07 20 1 0.00 -0.42 0.00 0.65 0.00 0.13 0.11 0.00 -0.10 21 1 0.00 -0.05 0.00 0.07 0.00 0.64 -0.08 0.00 0.06 22 8 0.06 -0.04 0.29 -0.03 -0.03 -0.10 -0.12 -0.02 -0.18 23 8 -0.06 -0.04 -0.29 -0.03 0.03 -0.10 -0.12 0.02 -0.18 4 5 6 A A A Frequencies -- 230.6959 332.6996 349.4366 Red. masses -- 1.8276 4.4805 2.8150 Frc consts -- 0.0573 0.2922 0.2025 IR Inten -- 0.2268 0.6242 2.4486 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 6 0.00 0.02 0.00 0.00 0.11 0.00 -0.08 0.00 0.02 20 1 0.00 -0.03 0.00 0.00 0.02 0.00 -0.06 0.00 0.02 21 1 0.00 0.06 0.00 0.00 0.30 0.00 -0.09 0.00 0.04 22 8 0.04 0.02 0.05 0.20 0.03 0.09 -0.08 -0.01 0.01 23 8 -0.04 0.02 -0.05 -0.20 0.03 -0.09 -0.08 0.01 0.01 7 8 9 A A A Frequencies -- 371.7554 457.1702 534.4671 Red. masses -- 3.4001 4.1080 3.2033 Frc consts -- 0.2769 0.5059 0.5391 IR Inten -- 0.6523 2.3331 0.0188 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 -0.01 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 6 0.00 -0.03 0.00 -0.13 0.00 0.06 0.00 0.04 0.00 20 1 0.00 -0.02 0.00 -0.04 0.00 0.04 0.00 0.01 0.00 21 1 0.00 0.03 0.00 -0.16 0.00 0.16 0.00 -0.09 0.00 22 8 0.05 -0.08 -0.04 -0.15 -0.04 -0.04 -0.08 0.10 0.05 23 8 -0.05 -0.08 0.04 -0.15 0.04 -0.04 0.08 0.10 -0.05 10 11 12 A A A Frequencies -- 570.4812 622.2476 691.0690 Red. masses -- 4.4279 6.3788 7.2657 Frc consts -- 0.8491 1.4552 2.0444 IR Inten -- 0.1530 3.0275 0.0221 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 6 0.00 -0.06 0.00 0.02 0.00 -0.02 0.23 0.00 -0.20 20 1 0.00 -0.04 0.00 0.04 0.00 -0.02 0.57 0.00 -0.24 21 1 0.00 -0.06 0.00 0.02 0.00 -0.01 0.18 0.00 0.04 22 8 -0.01 -0.03 -0.01 0.00 0.00 -0.02 -0.05 0.38 0.02 23 8 0.01 -0.03 0.01 0.00 0.00 -0.02 -0.05 -0.38 0.02 13 14 15 A A A Frequencies -- 748.8560 793.6782 826.8664 Red. masses -- 5.6985 1.2884 1.5250 Frc consts -- 1.8828 0.4782 0.6143 IR Inten -- 0.9740 19.0990 58.5843 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 6 0.00 -0.08 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 20 1 0.00 0.01 0.00 0.01 0.00 0.00 0.02 0.00 0.00 21 1 0.00 0.29 0.00 0.00 0.00 0.02 -0.02 0.00 0.04 22 8 0.17 -0.13 -0.04 0.00 0.00 0.00 -0.02 0.03 0.01 23 8 -0.17 -0.13 0.04 0.00 0.00 0.00 -0.02 -0.03 0.01 16 17 18 A A A Frequencies -- 895.0112 907.2469 924.2567 Red. masses -- 3.4142 2.5127 2.9654 Frc consts -- 1.6114 1.2185 1.4925 IR Inten -- 22.4279 19.2263 13.4807 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 6 0.00 0.10 0.00 0.03 0.00 0.00 0.00 -0.01 0.00 20 1 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.03 0.00 21 1 0.00 0.31 0.00 0.05 0.00 -0.07 0.00 -0.24 0.00 22 8 0.02 -0.05 -0.02 0.05 -0.02 -0.03 -0.04 0.04 0.02 23 8 -0.02 -0.05 0.02 0.05 0.02 -0.03 0.04 0.04 -0.02 19 20 21 A A A Frequencies -- 955.5005 965.2613 969.1910 Red. masses -- 1.5817 1.8180 2.3840 Frc consts -- 0.8508 0.9980 1.3194 IR Inten -- 0.1867 0.6667 8.4598 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 0.11 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 0.10 -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 6 0.00 -0.02 0.00 0.00 -0.08 0.00 0.03 0.00 0.01 20 1 0.00 0.04 0.00 0.00 0.06 0.00 -0.09 0.00 0.02 21 1 0.00 -0.01 0.00 0.00 -0.22 0.00 0.05 0.00 -0.10 22 8 0.01 0.00 0.00 0.01 0.03 0.00 -0.01 -0.01 0.00 23 8 -0.01 0.00 0.00 -0.01 0.03 0.00 -0.01 0.01 0.00 22 23 24 A A A Frequencies -- 991.9761 994.6565 1035.7134 Red. masses -- 1.5928 1.8497 2.0488 Frc consts -- 0.9235 1.0782 1.2949 IR Inten -- 3.7394 44.7720 5.7752 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 -0.04 0.07 -0.01 0.16 0.08 -0.08 0.00 7 6 -0.05 0.05 0.02 -0.08 0.00 -0.01 0.05 -0.04 -0.06 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 -0.38 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 6 0.15 0.00 0.11 0.00 0.16 0.00 -0.04 0.00 0.11 20 1 -0.58 0.00 0.17 0.00 -0.18 0.00 -0.28 0.00 0.12 21 1 0.31 0.00 -0.66 0.00 0.61 0.00 0.02 0.00 -0.10 22 8 -0.02 -0.01 -0.04 -0.02 -0.08 0.00 -0.03 0.07 0.00 23 8 -0.02 0.01 -0.04 0.02 -0.08 0.00 -0.03 -0.07 0.00 25 26 27 A A A Frequencies -- 1048.9490 1056.3463 1075.1229 Red. masses -- 2.2636 1.2775 2.3554 Frc consts -- 1.4675 0.8399 1.6041 IR Inten -- 5.2485 0.0100 19.9538 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 0.00 -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 0.03 11 1 0.02 0.05 -0.06 0.07 0.00 0.09 -0.38 -0.02 -0.17 12 1 0.02 -0.05 -0.06 -0.07 0.00 -0.09 0.38 -0.02 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 0.16 0.01 18 1 0.03 -0.29 0.15 -0.02 0.00 0.05 0.05 -0.06 -0.08 19 6 -0.10 0.00 0.13 0.00 0.01 0.00 0.00 0.19 0.00 20 1 -0.23 0.00 0.12 0.00 0.78 0.00 0.00 0.31 0.00 21 1 -0.04 0.00 -0.01 0.00 -0.46 0.00 0.00 -0.42 0.00 22 8 0.01 0.09 -0.03 0.06 -0.03 0.00 -0.07 -0.07 0.07 23 8 0.01 -0.09 -0.03 -0.06 -0.03 0.00 0.07 -0.07 -0.07 28 29 30 A A A Frequencies -- 1085.2708 1089.9639 1093.2242 Red. masses -- 1.5625 1.2777 1.5850 Frc consts -- 1.0843 0.8944 1.1161 IR Inten -- 6.3068 1.9453 10.3237 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 -0.01 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 -0.03 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 -0.17 0.04 0.27 -0.15 0.11 -0.20 0.05 11 1 0.00 -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 0.50 -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 -0.20 0.00 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 0.13 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 6 0.04 0.00 -0.05 -0.08 0.00 0.05 0.00 -0.07 0.00 20 1 0.11 0.00 -0.05 -0.04 0.00 0.04 0.00 0.02 0.00 21 1 0.03 0.00 -0.02 -0.08 0.00 0.11 0.00 0.16 0.00 22 8 0.02 -0.05 0.00 0.02 0.02 -0.01 0.04 0.02 -0.03 23 8 0.02 0.05 0.00 0.02 -0.02 -0.01 -0.04 0.02 0.03 31 32 33 A A A Frequencies -- 1116.7868 1130.2609 1136.2740 Red. masses -- 1.5758 1.3625 1.1387 Frc consts -- 1.1580 1.0255 0.8662 IR Inten -- 0.9422 25.9977 0.1268 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 0.19 -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 6 0.00 -0.01 0.00 -0.03 0.00 0.01 0.00 0.00 0.00 20 1 0.00 0.13 0.00 0.03 0.00 0.00 0.00 -0.03 0.00 21 1 0.00 0.15 0.00 -0.02 0.00 0.02 0.00 -0.03 0.00 22 8 0.02 -0.01 -0.01 0.03 -0.01 -0.01 0.00 0.00 0.00 23 8 -0.02 -0.01 0.01 0.03 0.01 -0.01 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1145.2897 1161.6922 1194.7950 Red. masses -- 2.7282 2.0769 1.7131 Frc consts -- 2.1084 1.6514 1.4409 IR Inten -- 116.0809 63.8731 4.3758 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 -0.07 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 6 0.10 0.00 -0.06 0.11 0.00 -0.07 -0.04 0.00 0.03 20 1 -0.11 0.00 -0.01 -0.02 0.00 -0.03 -0.02 0.00 0.02 21 1 0.05 0.00 -0.02 0.08 0.00 -0.08 -0.02 0.00 0.02 22 8 -0.13 0.00 0.06 -0.07 -0.03 0.05 0.02 0.04 -0.03 23 8 -0.13 0.00 0.06 -0.07 0.03 0.05 0.02 -0.04 -0.03 37 38 39 A A A Frequencies -- 1210.5289 1213.0473 1218.3009 Red. masses -- 2.2001 1.4873 1.6186 Frc consts -- 1.8995 1.2894 1.4154 IR Inten -- 0.1349 1.8859 9.7387 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 -0.01 0.07 0.02 0.03 0.10 0.00 8 1 0.25 0.37 0.12 0.42 -0.34 -0.17 0.50 -0.06 -0.07 9 6 0.10 -0.07 0.10 0.01 0.07 -0.02 0.03 -0.10 0.00 10 1 -0.25 0.37 -0.12 -0.42 -0.34 0.17 0.50 0.06 -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 -0.11 0.00 0.05 0.06 -0.01 0.02 -0.03 15 1 0.01 -0.01 0.03 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 0.11 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 6 0.00 0.01 0.00 0.00 0.05 0.00 0.02 0.00 -0.02 20 1 0.00 -0.10 0.00 0.00 0.32 0.00 -0.06 0.00 0.00 21 1 0.00 0.03 0.00 0.00 0.20 0.00 -0.02 0.00 0.08 22 8 0.00 0.01 0.01 -0.03 -0.05 0.04 -0.03 -0.03 0.03 23 8 0.00 0.01 -0.01 0.03 -0.05 -0.04 -0.03 0.03 0.03 40 41 42 A A A Frequencies -- 1230.7745 1241.2818 1262.7296 Red. masses -- 1.4890 1.7890 1.6020 Frc consts -- 1.3289 1.6241 1.5050 IR Inten -- 0.6248 3.0041 0.0048 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 0.04 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 6 0.00 0.01 0.00 0.04 0.00 -0.03 0.00 0.02 0.00 20 1 0.00 -0.15 0.00 0.08 0.00 -0.02 0.00 -0.32 0.00 21 1 0.00 -0.12 0.00 0.05 0.00 -0.10 0.00 -0.34 0.00 22 8 0.01 0.01 0.00 -0.02 -0.03 0.02 0.03 0.01 -0.03 23 8 -0.01 0.01 0.00 -0.02 0.03 0.02 -0.03 0.01 0.03 43 44 45 A A A Frequencies -- 1265.7531 1283.8613 1287.7257 Red. masses -- 1.9363 1.1917 1.1448 Frc consts -- 1.8278 1.1573 1.1185 IR Inten -- 3.3440 10.5382 2.1269 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 0.03 -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 -0.15 -0.29 0.06 0.34 -0.10 0.09 0.07 19 6 0.00 0.00 -0.01 0.00 0.00 0.00 -0.07 0.00 0.05 20 1 -0.12 0.00 0.01 0.00 -0.03 0.00 0.67 0.00 -0.07 21 1 -0.05 0.00 0.15 0.00 -0.03 0.00 0.14 0.00 -0.64 22 8 0.00 -0.02 0.00 0.00 0.00 0.00 -0.02 -0.01 0.01 23 8 0.00 0.02 0.00 0.00 0.00 0.00 -0.02 0.01 0.01 46 47 48 A A A Frequencies -- 1290.3842 1295.4254 1298.4730 Red. masses -- 1.4997 1.1761 1.5951 Frc consts -- 1.4713 1.1628 1.5845 IR Inten -- 4.2457 14.6735 11.3795 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 -0.01 -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 -0.01 0.02 0.01 6 1 0.19 0.34 -0.10 0.02 0.02 0.00 0.01 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 -0.01 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 0.01 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 -0.29 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 0.17 -0.01 -0.08 0.06 19 6 0.00 0.02 0.00 0.02 0.00 -0.02 0.00 -0.14 0.00 20 1 0.00 -0.15 0.00 -0.24 0.00 0.02 0.00 0.58 0.00 21 1 0.00 -0.14 0.00 -0.05 0.00 0.23 0.00 0.63 0.00 22 8 0.02 0.00 -0.01 0.01 0.00 0.00 -0.04 0.03 0.01 23 8 -0.02 0.00 0.01 0.01 0.00 0.00 0.04 0.03 -0.01 49 50 51 A A A Frequencies -- 1300.1843 1327.6433 1740.6596 Red. masses -- 1.4980 1.6356 8.4061 Frc consts -- 1.4920 1.6986 15.0062 IR Inten -- 25.0649 14.6097 0.0882 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 -0.08 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 6 -0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 20 1 0.03 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 21 1 0.01 0.00 -0.03 0.00 -0.04 0.00 0.00 0.00 0.00 22 8 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2655.8363 2665.7101 2687.6806 Red. masses -- 1.0904 1.0812 1.0920 Frc consts -- 4.5314 4.5268 4.6478 IR Inten -- 19.9906 0.1377 85.0735 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 -0.01 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 6 -0.05 0.00 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.10 0.00 0.84 0.00 0.00 0.00 0.00 0.00 -0.01 21 1 0.51 0.00 0.11 0.00 0.00 0.00 0.06 0.00 0.02 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 2693.1982 2699.5194 2701.9449 Red. masses -- 1.0671 1.0563 1.0533 Frc consts -- 4.5604 4.5354 4.5306 IR Inten -- 17.4629 54.7295 36.3619 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 0.50 0.01 -0.17 0.39 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 0.50 0.01 0.17 0.39 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 6 0.00 0.00 0.00 0.03 0.00 -0.01 -0.04 0.00 0.01 20 1 0.00 0.00 0.00 0.06 0.00 0.34 -0.07 0.00 -0.40 21 1 0.00 0.00 0.00 -0.51 0.00 -0.14 0.64 0.00 0.18 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 2717.1813 2718.6221 2745.7062 Red. masses -- 1.0676 1.0683 1.0518 Frc consts -- 4.6439 4.6519 4.6721 IR Inten -- 95.0492 2.9386 28.1374 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 0.70 0.01 -0.02 0.69 0.01 0.00 0.05 0.00 12 1 0.02 0.70 -0.01 -0.02 -0.69 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 0.18 -0.28 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 -0.40 0.16 0.20 18 1 -0.03 -0.01 -0.02 0.04 0.02 0.03 0.40 0.18 0.28 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.03 0.00 0.01 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 2746.0951 2764.8716 2777.5277 Red. masses -- 1.0451 1.0716 1.0845 Frc consts -- 4.6433 4.8267 4.9294 IR Inten -- 41.9186 96.0622 89.2502 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 0.51 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 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.39 -0.16 0.20 0.00 0.00 0.00 -0.02 -0.01 0.01 15 1 0.40 -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 0.20 0.00 0.00 0.00 -0.02 0.01 0.01 18 1 0.40 0.18 0.28 0.00 0.00 0.00 0.02 0.01 0.01 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 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 6 and mass 12.00000 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 904.696591523.167941667.72413 X 0.99996 0.00000 -0.00872 Y 0.00000 1.00000 0.00000 Z 0.00872 0.00000 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): 1.99486 1.18486 1.08216 Zero-point vibrational energy 484663.3 (Joules/Mol) 115.83731 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 149.60 224.60 325.76 331.92 478.68 (Kelvin) 502.76 534.87 657.77 768.98 820.79 895.27 994.29 1077.44 1141.92 1189.67 1287.72 1305.32 1329.80 1374.75 1388.79 1394.45 1427.23 1431.09 1490.16 1509.20 1519.84 1546.86 1561.46 1568.21 1572.90 1606.81 1626.19 1634.84 1647.81 1671.41 1719.04 1741.68 1745.30 1752.86 1770.81 1785.93 1816.78 1821.13 1847.19 1852.75 1856.57 1863.83 1868.21 1870.67 1910.18 2504.42 3821.15 3835.36 3866.97 3874.91 3884.00 3887.49 3909.41 3911.49 3950.45 3951.01 3978.03 3996.24 Zero-point correction= 0.184599 (Hartree/Particle) Thermal correction to Energy= 0.192917 Thermal correction to Enthalpy= 0.193861 Thermal correction to Gibbs Free Energy= 0.151647 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 2.596 Vibration 3 0.650 1.801 1.907 Vibration 4 0.652 1.794 1.874 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 0.176844D-69 -69.752410 -160.610858 Total V=0 0.143493D+16 15.156830 34.899891 Vib (Bot) 0.442056D-83 -83.354523 -191.930882 Vib (Bot) 1 0.197216D+01 0.294942 0.679130 Vib (Bot) 2 0.129661D+01 0.112810 0.259755 Vib (Bot) 3 0.871243D+00 -0.059861 -0.137834 Vib (Bot) 4 0.853498D+00 -0.068798 -0.158412 Vib (Bot) 5 0.560672D+00 -0.251291 -0.578620 Vib (Bot) 6 0.528185D+00 -0.277214 -0.638309 Vib (Bot) 7 0.489140D+00 -0.310566 -0.715106 Vib (Bot) 8 0.372915D+00 -0.428390 -0.986405 Vib (Bot) 9 0.297984D+00 -0.525807 -1.210715 Vib (Bot) 10 0.269654D+00 -0.569194 -1.310617 Vib (V=0) 0.358688D+02 1.554717 3.579868 Vib (V=0) 1 0.253456D+01 0.403902 0.930019 Vib (V=0) 2 0.188968D+01 0.276388 0.636406 Vib (V=0) 3 0.150452D+01 0.177399 0.408475 Vib (V=0) 4 0.148917D+01 0.172944 0.398219 Vib (V=0) 5 0.125123D+01 0.097339 0.224130 Vib (V=0) 6 0.122731D+01 0.088954 0.204824 Vib (V=0) 7 0.119947D+01 0.078989 0.181880 Vib (V=0) 8 0.112375D+01 0.050670 0.116672 Vib (V=0) 9 0.108206D+01 0.034252 0.078867 Vib (V=0) 10 0.106808D+01 0.028603 0.065861 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.542668D+06 5.734534 13.204252 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003642 -0.000000711 0.000000759 2 6 0.000000994 0.000001198 -0.000004267 3 6 0.000001006 -0.000001610 -0.000003332 4 6 -0.000001843 -0.000001065 0.000000308 5 1 0.000000295 -0.000000244 0.000000416 6 1 -0.000000236 0.000000631 0.000000256 7 6 0.000004934 -0.000004033 0.000001683 8 1 -0.000000917 0.000000896 -0.000001335 9 6 0.000001777 0.000006306 0.000000122 10 1 0.000000986 -0.000000585 -0.000001117 11 1 -0.000001591 0.000000801 0.000000507 12 1 0.000000524 -0.000000788 0.000000861 13 6 0.000000591 -0.000001984 0.000002804 14 1 0.000000802 0.000000881 0.000000105 15 1 0.000001026 0.000000252 -0.000000008 16 6 0.000002342 0.000001918 0.000002107 17 1 -0.000000724 0.000000130 0.000000495 18 1 -0.000000842 -0.000000278 0.000000629 19 6 0.000001560 -0.000004872 0.000007261 20 1 -0.000002177 -0.000003007 -0.000002903 21 1 -0.000001342 0.000001520 -0.000003746 22 8 -0.000000217 0.000003372 0.000000524 23 8 -0.000003306 0.000001272 -0.000002127 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007261 RMS 0.000002190 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000004444 RMS 0.000001065 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 0.04837 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 --- 0.09080 0.09305 0.09598 0.09655 0.10126 Eigenvalues --- 0.14224 0.16039 0.18334 0.22462 0.23195 Eigenvalues --- 0.23601 0.24378 0.25006 0.25119 0.25240 Eigenvalues --- 0.25360 0.25401 0.25567 0.25906 0.26704 Eigenvalues --- 0.27437 0.28126 0.29566 0.29836 0.30202 Eigenvalues --- 0.30687 0.31715 0.33277 0.33299 0.34922 Eigenvalues --- 0.41819 0.46289 0.64357 Angle between quadratic step and forces= 69.89 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00003234 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86812 0.00000 0.00000 0.00001 0.00001 2.86813 R2 2.53609 0.00000 0.00000 0.00000 0.00000 2.53609 R3 2.03745 0.00000 0.00000 0.00000 0.00000 2.03745 R4 2.93620 0.00000 0.00000 -0.00001 -0.00001 2.93619 R5 2.09218 0.00000 0.00000 0.00000 0.00000 2.09218 R6 2.93040 0.00000 0.00000 0.00001 0.00001 2.93041 R7 2.86812 0.00000 0.00000 0.00001 0.00001 2.86813 R8 2.93620 0.00000 0.00000 -0.00001 -0.00001 2.93619 R9 2.09218 0.00000 0.00000 0.00001 0.00001 2.09218 R10 2.93040 0.00000 0.00000 0.00001 0.00001 2.93041 R11 2.03745 0.00000 0.00000 0.00000 0.00000 2.03745 R12 2.09154 0.00000 0.00000 0.00001 0.00001 2.09154 R13 2.94326 0.00000 0.00000 0.00002 0.00002 2.94328 R14 2.72842 0.00000 0.00000 -0.00001 -0.00001 2.72841 R15 2.09154 0.00000 0.00000 0.00000 0.00000 2.09154 R16 2.72842 0.00000 0.00000 -0.00001 -0.00001 2.72841 R17 2.08774 0.00000 0.00000 0.00001 0.00001 2.08775 R18 2.08551 0.00000 0.00000 0.00000 0.00000 2.08550 R19 2.91804 0.00000 0.00000 -0.00001 -0.00001 2.91803 R20 2.08775 0.00000 0.00000 -0.00001 -0.00001 2.08775 R21 2.08550 0.00000 0.00000 0.00000 0.00000 2.08550 R22 2.07700 0.00000 0.00000 -0.00002 -0.00002 2.07698 R23 2.07758 0.00000 0.00000 0.00001 0.00001 2.07759 R24 2.71854 0.00000 0.00000 -0.00001 -0.00001 2.71853 R25 2.71852 0.00000 0.00000 0.00001 0.00001 2.71853 A1 1.99982 0.00000 0.00000 -0.00001 -0.00001 1.99982 A2 2.08004 0.00000 0.00000 0.00000 0.00000 2.08004 A3 2.20321 0.00000 0.00000 0.00001 0.00001 2.20322 A4 1.84541 0.00000 0.00000 0.00000 0.00000 1.84541 A5 1.97473 0.00000 0.00000 0.00000 0.00000 1.97472 A6 1.87390 0.00000 0.00000 -0.00001 -0.00001 1.87389 A7 1.92790 0.00000 0.00000 0.00001 0.00001 1.92791 A8 1.90740 0.00000 0.00000 0.00002 0.00002 1.90742 A9 1.93129 0.00000 0.00000 -0.00001 -0.00001 1.93128 A10 1.84540 0.00000 0.00000 0.00002 0.00002 1.84541 A11 1.97474 0.00000 0.00000 -0.00002 -0.00002 1.97472 A12 1.87388 0.00000 0.00000 0.00000 0.00000 1.87389 A13 1.92790 0.00000 0.00000 0.00001 0.00001 1.92791 A14 1.90743 0.00000 0.00000 -0.00001 -0.00001 1.90742 A15 1.93128 0.00000 0.00000 0.00000 0.00000 1.93128 A16 1.99981 0.00000 0.00000 0.00000 0.00000 1.99982 A17 2.20321 0.00000 0.00000 0.00001 0.00001 2.20322 A18 2.08004 0.00000 0.00000 -0.00001 -0.00001 2.08004 A19 1.95098 0.00000 0.00000 0.00001 0.00001 1.95099 A20 1.91452 0.00000 0.00000 0.00000 0.00000 1.91452 A21 1.95084 0.00000 0.00000 0.00002 0.00002 1.95086 A22 1.99176 0.00000 0.00000 -0.00003 -0.00003 1.99173 A23 1.81452 0.00000 0.00000 0.00000 0.00000 1.81452 A24 1.83639 0.00000 0.00000 0.00000 0.00000 1.83639 A25 1.91453 0.00000 0.00000 -0.00001 -0.00001 1.91452 A26 1.95097 0.00000 0.00000 0.00002 0.00002 1.95099 A27 1.95085 0.00000 0.00000 0.00001 0.00001 1.95086 A28 1.99175 0.00000 0.00000 -0.00002 -0.00002 1.99173 A29 1.83639 0.00000 0.00000 0.00000 0.00000 1.83639 A30 1.81452 0.00000 0.00000 0.00000 0.00000 1.81452 A31 1.90694 0.00000 0.00000 -0.00001 -0.00001 1.90694 A32 1.91159 0.00000 0.00000 0.00001 0.00001 1.91160 A33 1.91981 0.00000 0.00000 0.00000 0.00000 1.91981 A34 1.85902 0.00000 0.00000 -0.00001 -0.00001 1.85901 A35 1.93618 0.00000 0.00000 0.00000 0.00000 1.93618 A36 1.92924 0.00000 0.00000 0.00001 0.00001 1.92925 A37 1.91981 0.00000 0.00000 0.00000 0.00000 1.91981 A38 1.90693 0.00000 0.00000 0.00001 0.00001 1.90694 A39 1.91161 0.00000 0.00000 -0.00001 -0.00001 1.91160 A40 1.93617 0.00000 0.00000 0.00000 0.00000 1.93618 A41 1.92925 0.00000 0.00000 0.00000 0.00000 1.92925 A42 1.85901 0.00000 0.00000 0.00001 0.00001 1.85901 A43 2.01654 0.00000 0.00000 0.00003 0.00003 2.01658 A44 1.91197 0.00000 0.00000 -0.00002 -0.00002 1.91196 A45 1.91194 0.00000 0.00000 0.00001 0.00001 1.91196 A46 1.87353 0.00000 0.00000 0.00000 0.00000 1.87353 A47 1.87357 0.00000 0.00000 -0.00004 -0.00004 1.87353 A48 1.87058 0.00000 0.00000 0.00001 0.00001 1.87058 A49 1.91066 0.00000 0.00000 0.00000 0.00000 1.91066 A50 1.91066 0.00000 0.00000 0.00000 0.00000 1.91066 D1 -1.03109 0.00000 0.00000 0.00000 0.00000 -1.03109 D2 3.13985 0.00000 0.00000 -0.00001 -0.00001 3.13984 D3 1.00383 0.00000 0.00000 0.00002 0.00002 1.00385 D4 2.12566 0.00000 0.00000 0.00001 0.00001 2.12567 D5 0.01341 0.00000 0.00000 0.00000 0.00000 0.01341 D6 -2.12261 0.00000 0.00000 0.00003 0.00003 -2.12258 D7 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D8 -3.12518 0.00000 0.00000 0.00001 0.00001 -3.12518 D9 3.12519 0.00000 0.00000 -0.00002 -0.00002 3.12518 D10 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D11 -1.25088 0.00000 0.00000 0.00006 0.00006 -1.25082 D12 0.97654 0.00000 0.00000 0.00003 0.00003 0.97657 D13 3.00649 0.00000 0.00000 0.00004 0.00004 3.00653 D14 0.89148 0.00000 0.00000 0.00006 0.00006 0.89154 D15 3.11890 0.00000 0.00000 0.00004 0.00004 3.11893 D16 -1.13433 0.00000 0.00000 0.00004 0.00004 -1.13429 D17 3.02020 0.00000 0.00000 0.00006 0.00006 3.02026 D18 -1.03557 0.00000 0.00000 0.00004 0.00004 -1.03553 D19 0.99439 0.00000 0.00000 0.00005 0.00005 0.99443 D20 -0.95496 0.00000 0.00000 -0.00003 -0.00003 -0.95500 D21 -3.08426 0.00000 0.00000 -0.00004 -0.00004 -3.08430 D22 1.16877 0.00000 0.00000 -0.00005 -0.00005 1.16872 D23 1.03879 0.00000 0.00000 -0.00003 -0.00003 1.03876 D24 -1.09051 0.00000 0.00000 -0.00004 -0.00004 -1.09055 D25 -3.12067 0.00000 0.00000 -0.00004 -0.00004 -3.12071 D26 -3.11772 0.00000 0.00000 -0.00001 -0.00001 -3.11773 D27 1.03617 0.00000 0.00000 -0.00002 -0.00002 1.03615 D28 -0.99399 0.00000 0.00000 -0.00003 -0.00003 -0.99401 D29 1.03109 0.00000 0.00000 0.00000 0.00000 1.03109 D30 -2.12566 0.00000 0.00000 -0.00001 -0.00001 -2.12567 D31 -3.13985 0.00000 0.00000 0.00001 0.00001 -3.13984 D32 -0.01341 0.00000 0.00000 0.00000 0.00000 -0.01341 D33 -1.00385 0.00000 0.00000 0.00000 0.00000 -1.00385 D34 2.12259 0.00000 0.00000 -0.00001 -0.00001 2.12258 D35 -0.97660 0.00000 0.00000 0.00003 0.00003 -0.97657 D36 1.25081 0.00000 0.00000 0.00001 0.00001 1.25082 D37 -3.00657 0.00000 0.00000 0.00003 0.00003 -3.00653 D38 -3.11897 0.00000 0.00000 0.00004 0.00004 -3.11893 D39 -0.89157 0.00000 0.00000 0.00002 0.00002 -0.89154 D40 1.13425 0.00000 0.00000 0.00004 0.00004 1.13429 D41 1.03549 0.00000 0.00000 0.00004 0.00004 1.03553 D42 -3.02029 0.00000 0.00000 0.00002 0.00002 -3.02026 D43 -0.99447 0.00000 0.00000 0.00004 0.00004 -0.99443 D44 3.08432 0.00000 0.00000 -0.00002 -0.00002 3.08430 D45 -1.16869 0.00000 0.00000 -0.00003 -0.00003 -1.16872 D46 0.95501 0.00000 0.00000 -0.00002 -0.00002 0.95500 D47 1.09058 0.00000 0.00000 -0.00004 -0.00004 1.09055 D48 3.12075 0.00000 0.00000 -0.00005 -0.00005 3.12071 D49 -1.03873 0.00000 0.00000 -0.00003 -0.00003 -1.03876 D50 -1.03611 0.00000 0.00000 -0.00004 -0.00004 -1.03615 D51 0.99406 0.00000 0.00000 -0.00005 -0.00005 0.99401 D52 3.11777 0.00000 0.00000 -0.00004 -0.00004 3.11773 D53 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D54 -2.20442 0.00000 0.00000 -0.00004 -0.00004 -2.20446 D55 2.10104 0.00000 0.00000 -0.00004 -0.00004 2.10100 D56 2.20451 0.00000 0.00000 -0.00005 -0.00005 2.20446 D57 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D58 -1.97768 0.00000 0.00000 -0.00005 -0.00005 -1.97773 D59 -2.10094 0.00000 0.00000 -0.00006 -0.00006 -2.10100 D60 1.97779 0.00000 0.00000 -0.00006 -0.00006 1.97773 D61 0.00006 0.00000 0.00000 -0.00006 -0.00006 0.00000 D62 -1.88060 0.00000 0.00000 0.00003 0.00003 -1.88057 D63 2.29531 0.00000 0.00000 0.00001 0.00001 2.29532 D64 0.19626 0.00000 0.00000 0.00004 0.00004 0.19630 D65 1.88052 0.00000 0.00000 0.00005 0.00005 1.88057 D66 -0.19636 0.00000 0.00000 0.00006 0.00006 -0.19630 D67 -2.29540 0.00000 0.00000 0.00008 0.00008 -2.29532 D68 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D69 2.11180 0.00000 0.00000 0.00004 0.00004 2.11184 D70 -2.11321 0.00000 0.00000 0.00005 0.00005 -2.11317 D71 -2.11188 0.00000 0.00000 0.00004 0.00004 -2.11184 D72 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D73 2.05812 0.00000 0.00000 0.00006 0.00006 2.05817 D74 2.11312 0.00000 0.00000 0.00004 0.00004 2.11317 D75 -2.05823 0.00000 0.00000 0.00006 0.00006 -2.05817 D76 -0.00006 0.00000 0.00000 0.00006 0.00006 0.00000 D77 1.75037 0.00000 0.00000 0.00001 0.00001 1.75037 D78 -2.33072 0.00000 0.00000 0.00004 0.00004 -2.33068 D79 -0.32262 0.00000 0.00000 -0.00001 -0.00001 -0.32263 D80 -1.75035 0.00000 0.00000 -0.00003 -0.00003 -1.75037 D81 2.33073 0.00000 0.00000 -0.00005 -0.00005 2.33068 D82 0.32266 0.00000 0.00000 -0.00003 -0.00003 0.32263 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000162 0.001800 YES RMS Displacement 0.000032 0.001200 YES Predicted change in Energy=-8.302507D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5177 -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) 1.5177 -DE/DX = 0.0 ! ! R8 R(3,9) 1.5538 -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(7,22) 1.4438 -DE/DX = 0.0 ! ! R15 R(9,10) 1.1068 -DE/DX = 0.0 ! ! R16 R(9,23) 1.4438 -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(19,20) 1.0991 -DE/DX = 0.0 ! ! R23 R(19,21) 1.0994 -DE/DX = 0.0 ! ! R24 R(19,22) 1.4386 -DE/DX = 0.0 ! ! R25 R(19,23) 1.4386 -DE/DX = 0.0 ! ! A1 A(2,1,4) 114.5815 -DE/DX = 0.0 ! ! A2 A(2,1,5) 119.1773 -DE/DX = 0.0 ! ! A3 A(4,1,5) 126.2347 -DE/DX = 0.0 ! ! A4 A(1,2,7) 105.7344 -DE/DX = 0.0 ! ! A5 A(1,2,12) 113.1435 -DE/DX = 0.0 ! ! A6 A(1,2,16) 107.3665 -DE/DX = 0.0 ! ! A7 A(7,2,12) 110.4608 -DE/DX = 0.0 ! ! A8 A(7,2,16) 109.2858 -DE/DX = 0.0 ! ! A9 A(12,2,16) 110.6547 -DE/DX = 0.0 ! ! A10 A(4,3,9) 105.7334 -DE/DX = 0.0 ! ! A11 A(4,3,11) 113.1446 -DE/DX = 0.0 ! ! A12 A(4,3,13) 107.3656 -DE/DX = 0.0 ! ! A13 A(9,3,11) 110.4607 -DE/DX = 0.0 ! ! A14 A(9,3,13) 109.2875 -DE/DX = 0.0 ! ! A15 A(11,3,13) 110.6539 -DE/DX = 0.0 ! ! A16 A(1,4,3) 114.5809 -DE/DX = 0.0 ! ! A17 A(1,4,6) 126.2349 -DE/DX = 0.0 ! ! A18 A(3,4,6) 119.1777 -DE/DX = 0.0 ! ! A19 A(2,7,8) 111.783 -DE/DX = 0.0 ! ! A20 A(2,7,9) 109.6941 -DE/DX = 0.0 ! ! A21 A(2,7,22) 111.7749 -DE/DX = 0.0 ! ! A22 A(8,7,9) 114.1194 -DE/DX = 0.0 ! ! A23 A(8,7,22) 103.9643 -DE/DX = 0.0 ! ! A24 A(9,7,22) 105.2175 -DE/DX = 0.0 ! ! A25 A(3,9,7) 109.6946 -DE/DX = 0.0 ! ! A26 A(3,9,10) 111.7825 -DE/DX = 0.0 ! ! A27 A(3,9,23) 111.7754 -DE/DX = 0.0 ! ! A28 A(7,9,10) 114.119 -DE/DX = 0.0 ! ! A29 A(7,9,23) 105.2174 -DE/DX = 0.0 ! ! A30 A(10,9,23) 103.9644 -DE/DX = 0.0 ! ! A31 A(3,13,14) 109.2599 -DE/DX = 0.0 ! ! A32 A(3,13,15) 109.5261 -DE/DX = 0.0 ! ! A33 A(3,13,16) 109.9972 -DE/DX = 0.0 ! ! A34 A(14,13,15) 106.5141 -DE/DX = 0.0 ! ! A35 A(14,13,16) 110.9347 -DE/DX = 0.0 ! ! A36 A(15,13,16) 110.5375 -DE/DX = 0.0 ! ! A37 A(2,16,13) 109.9969 -DE/DX = 0.0 ! ! A38 A(2,16,17) 109.2591 -DE/DX = 0.0 ! ! A39 A(2,16,18) 109.5274 -DE/DX = 0.0 ! ! A40 A(13,16,17) 110.9346 -DE/DX = 0.0 ! ! A41 A(13,16,18) 110.5381 -DE/DX = 0.0 ! ! A42 A(17,16,18) 106.5133 -DE/DX = 0.0 ! ! A43 A(20,19,21) 115.5395 -DE/DX = 0.0 ! ! A44 A(20,19,22) 109.5479 -DE/DX = 0.0 ! ! A45 A(20,19,23) 109.5463 -DE/DX = 0.0 ! ! A46 A(21,19,22) 107.3453 -DE/DX = 0.0 ! ! A47 A(21,19,23) 107.3476 -DE/DX = 0.0 ! ! A48 A(22,19,23) 107.1761 -DE/DX = 0.0 ! ! A49 A(7,22,19) 109.4725 -DE/DX = 0.0 ! ! A50 A(9,23,19) 109.4726 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -59.0768 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) 179.9001 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) 57.5153 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 121.7915 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) 0.7685 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) -121.6163 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0003 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) -179.0597 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) 179.0603 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) 0.0003 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) -71.6702 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) 55.9515 -DE/DX = 0.0 ! ! D13 D(1,2,7,22) 172.2594 -DE/DX = 0.0 ! ! D14 D(12,2,7,8) 51.0781 -DE/DX = 0.0 ! ! D15 D(12,2,7,9) 178.6997 -DE/DX = 0.0 ! ! D16 D(12,2,7,22) -64.9924 -DE/DX = 0.0 ! ! D17 D(16,2,7,8) 173.0447 -DE/DX = 0.0 ! ! D18 D(16,2,7,9) -59.3337 -DE/DX = 0.0 ! ! D19 D(16,2,7,22) 56.9742 -DE/DX = 0.0 ! ! D20 D(1,2,16,13) -54.7153 -DE/DX = 0.0 ! ! D21 D(1,2,16,17) -176.715 -DE/DX = 0.0 ! ! D22 D(1,2,16,18) 66.9654 -DE/DX = 0.0 ! ! D23 D(7,2,16,13) 59.5181 -DE/DX = 0.0 ! ! D24 D(7,2,16,17) -62.4815 -DE/DX = 0.0 ! ! D25 D(7,2,16,18) -178.8011 -DE/DX = 0.0 ! ! D26 D(12,2,16,13) -178.632 -DE/DX = 0.0 ! ! D27 D(12,2,16,17) 59.3684 -DE/DX = 0.0 ! ! D28 D(12,2,16,18) -56.9513 -DE/DX = 0.0 ! ! D29 D(9,3,4,1) 59.077 -DE/DX = 0.0 ! ! D30 D(9,3,4,6) -121.7913 -DE/DX = 0.0 ! ! D31 D(11,3,4,1) -179.9001 -DE/DX = 0.0 ! ! D32 D(11,3,4,6) -0.7685 -DE/DX = 0.0 ! ! D33 D(13,3,4,1) -57.5162 -DE/DX = 0.0 ! ! D34 D(13,3,4,6) 121.6154 -DE/DX = 0.0 ! ! D35 D(4,3,9,7) -55.9551 -DE/DX = 0.0 ! ! D36 D(4,3,9,10) 71.6659 -DE/DX = 0.0 ! ! D37 D(4,3,9,23) -172.2635 -DE/DX = 0.0 ! ! D38 D(11,3,9,7) -178.704 -DE/DX = 0.0 ! ! D39 D(11,3,9,10) -51.0829 -DE/DX = 0.0 ! ! D40 D(11,3,9,23) 64.9877 -DE/DX = 0.0 ! ! D41 D(13,3,9,7) 59.3292 -DE/DX = 0.0 ! ! D42 D(13,3,9,10) -173.0497 -DE/DX = 0.0 ! ! D43 D(13,3,9,23) -56.9791 -DE/DX = 0.0 ! ! D44 D(4,3,13,14) 176.7185 -DE/DX = 0.0 ! ! D45 D(4,3,13,15) -66.9613 -DE/DX = 0.0 ! ! D46 D(4,3,13,16) 54.7181 -DE/DX = 0.0 ! ! D47 D(9,3,13,14) 62.4859 -DE/DX = 0.0 ! ! D48 D(9,3,13,15) 178.8061 -DE/DX = 0.0 ! ! D49 D(9,3,13,16) -59.5146 -DE/DX = 0.0 ! ! D50 D(11,3,13,14) -59.3646 -DE/DX = 0.0 ! ! D51 D(11,3,13,15) 56.9557 -DE/DX = 0.0 ! ! D52 D(11,3,13,16) 178.635 -DE/DX = 0.0 ! ! D53 D(2,7,9,3) 0.0024 -DE/DX = 0.0 ! ! D54 D(2,7,9,10) -126.3037 -DE/DX = 0.0 ! ! D55 D(2,7,9,23) 120.3806 -DE/DX = 0.0 ! ! D56 D(8,7,9,3) 126.3093 -DE/DX = 0.0 ! ! D57 D(8,7,9,10) 0.0031 -DE/DX = 0.0 ! ! D58 D(8,7,9,23) -113.3126 -DE/DX = 0.0 ! ! D59 D(22,7,9,3) -120.3749 -DE/DX = 0.0 ! ! D60 D(22,7,9,10) 113.319 -DE/DX = 0.0 ! ! D61 D(22,7,9,23) 0.0033 -DE/DX = 0.0 ! ! D62 D(2,7,22,19) -107.7506 -DE/DX = 0.0 ! ! D63 D(8,7,22,19) 131.5118 -DE/DX = 0.0 ! ! D64 D(9,7,22,19) 11.2449 -DE/DX = 0.0 ! ! D65 D(3,9,23,19) 107.7459 -DE/DX = 0.0 ! ! D66 D(7,9,23,19) -11.2504 -DE/DX = 0.0 ! ! D67 D(10,9,23,19) -131.5168 -DE/DX = 0.0 ! ! D68 D(3,13,16,2) -0.0017 -DE/DX = 0.0 ! ! D69 D(3,13,16,17) 120.9975 -DE/DX = 0.0 ! ! D70 D(3,13,16,18) -121.0782 -DE/DX = 0.0 ! ! D71 D(14,13,16,2) -121.0021 -DE/DX = 0.0 ! ! D72 D(14,13,16,17) -0.0029 -DE/DX = 0.0 ! ! D73 D(14,13,16,18) 117.9214 -DE/DX = 0.0 ! ! D74 D(15,13,16,2) 121.0729 -DE/DX = 0.0 ! ! D75 D(15,13,16,17) -117.9279 -DE/DX = 0.0 ! ! D76 D(15,13,16,18) -0.0036 -DE/DX = 0.0 ! ! D77 D(20,19,22,7) 100.2888 -DE/DX = 0.0 ! ! D78 D(21,19,22,7) -133.5403 -DE/DX = 0.0 ! ! D79 D(23,19,22,7) -18.4849 -DE/DX = 0.0 ! ! D80 D(20,19,23,9) -100.2876 -DE/DX = 0.0 ! ! D81 D(21,19,23,9) 133.5411 -DE/DX = 0.0 ! ! 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FACT: A THEORY WHICH HAS BEEN PROVEN BY ENOUGH MONEY TO PAY FOR THE EXPERIMENTS. -- THE WIZARD OF ID 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 Feb 06 14:21:48 2018.