Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10424. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 31-Oct-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\2\at3815minendopdtex2.c hk Default route: MaxDisk=10GB -------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.18202 -0.03065 -0.21694 C 1.11926 0.73211 0.016 C -0.85096 2.36691 -0.03443 C -1.35391 0.94157 -0.24616 H -0.324 -0.78456 0.59882 H -2.09204 0.68325 0.55536 C 0.14069 2.71518 -1.14111 H 0.50375 3.7651 -1.00028 H -1.71349 3.08261 -0.05648 H 1.98178 0.0164 0.03807 C -0.14205 2.45019 1.3146 H 0.21877 3.49689 1.48269 H -0.86739 2.20921 2.13301 C 1.02934 1.47741 1.34482 H 1.98648 2.02868 1.52919 H 0.90001 0.7406 2.17812 C 1.31285 1.74335 -1.11064 H 2.21982 2.28734 -0.94824 O 1.38816 1.05348 -2.36096 O -0.51905 2.65552 -2.40842 C 0.39341 2.17579 -3.39947 H -0.13146 2.00974 -4.31699 H 1.16412 2.90139 -3.55574 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(2,10) 1.121 estimate D2E/DX2 ! ! R5 R(2,14) 1.5262 estimate D2E/DX2 ! ! R6 R(2,17) 1.5262 estimate D2E/DX2 ! ! R7 R(3,4) 1.5262 estimate D2E/DX2 ! ! R8 R(3,7) 1.5262 estimate D2E/DX2 ! ! R9 R(3,9) 1.121 estimate D2E/DX2 ! ! R10 R(3,11) 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(7,17) 1.5229 estimate D2E/DX2 ! ! R14 R(7,20) 1.43 estimate D2E/DX2 ! ! R15 R(11,12) 1.1198 estimate D2E/DX2 ! ! R16 R(11,13) 1.1198 estimate D2E/DX2 ! ! R17 R(11,14) 1.523 estimate D2E/DX2 ! ! R18 R(14,15) 1.1198 estimate D2E/DX2 ! ! R19 R(14,16) 1.1198 estimate D2E/DX2 ! ! R20 R(17,18) 1.07 estimate D2E/DX2 ! ! R21 R(17,19) 1.43 estimate D2E/DX2 ! ! R22 R(19,21) 1.8242 estimate D2E/DX2 ! ! R23 R(20,21) 1.43 estimate D2E/DX2 ! ! R24 R(21,22) 1.07 estimate D2E/DX2 ! ! R25 R(21,23) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,4) 109.8743 estimate D2E/DX2 ! ! A2 A(2,1,5) 109.474 estimate D2E/DX2 ! ! A3 A(4,1,5) 110.2554 estimate D2E/DX2 ! ! A4 A(1,2,10) 109.8732 estimate D2E/DX2 ! ! A5 A(1,2,14) 109.0686 estimate D2E/DX2 ! ! A6 A(1,2,17) 109.0637 estimate D2E/DX2 ! ! A7 A(10,2,14) 109.8744 estimate D2E/DX2 ! ! A8 A(10,2,17) 109.8745 estimate D2E/DX2 ! ! A9 A(14,2,17) 109.0639 estimate D2E/DX2 ! ! A10 A(4,3,7) 109.0642 estimate D2E/DX2 ! ! A11 A(4,3,9) 109.8742 estimate D2E/DX2 ! ! A12 A(4,3,11) 109.0651 estimate D2E/DX2 ! ! A13 A(7,3,9) 109.8752 estimate D2E/DX2 ! ! A14 A(7,3,11) 109.0672 estimate D2E/DX2 ! ! A15 A(9,3,11) 109.8724 estimate D2E/DX2 ! ! A16 A(1,4,3) 109.8736 estimate D2E/DX2 ! ! A17 A(1,4,6) 110.2558 estimate D2E/DX2 ! ! A18 A(3,4,6) 109.4724 estimate D2E/DX2 ! ! A19 A(3,7,8) 109.4759 estimate D2E/DX2 ! ! A20 A(3,7,17) 109.8742 estimate D2E/DX2 ! ! A21 A(3,7,20) 109.4711 estimate D2E/DX2 ! ! A22 A(8,7,17) 110.2576 estimate D2E/DX2 ! ! A23 A(8,7,20) 107.4672 estimate D2E/DX2 ! ! A24 A(17,7,20) 110.2551 estimate D2E/DX2 ! ! A25 A(3,11,12) 109.4719 estimate D2E/DX2 ! ! A26 A(3,11,13) 109.4747 estimate D2E/DX2 ! ! A27 A(3,11,14) 109.8738 estimate D2E/DX2 ! ! A28 A(12,11,13) 107.4666 estimate D2E/DX2 ! ! A29 A(12,11,14) 110.2564 estimate D2E/DX2 ! ! A30 A(13,11,14) 110.2576 estimate D2E/DX2 ! ! A31 A(2,14,11) 109.8743 estimate D2E/DX2 ! ! A32 A(2,14,15) 109.4741 estimate D2E/DX2 ! ! A33 A(2,14,16) 109.4742 estimate D2E/DX2 ! ! A34 A(11,14,15) 110.2578 estimate D2E/DX2 ! ! A35 A(11,14,16) 110.2562 estimate D2E/DX2 ! ! A36 A(15,14,16) 107.4643 estimate D2E/DX2 ! ! A37 A(2,17,7) 109.8738 estimate D2E/DX2 ! ! A38 A(2,17,18) 109.4108 estimate D2E/DX2 ! ! A39 A(2,17,19) 109.4183 estimate D2E/DX2 ! ! A40 A(7,17,18) 109.3301 estimate D2E/DX2 ! ! A41 A(7,17,19) 109.3226 estimate D2E/DX2 ! ! A42 A(18,17,19) 109.4712 estimate D2E/DX2 ! ! A43 A(17,19,21) 99.9183 estimate D2E/DX2 ! ! A44 A(7,20,21) 109.5 estimate D2E/DX2 ! ! A45 A(19,21,20) 99.1954 estimate D2E/DX2 ! ! A46 A(19,21,22) 131.3144 estimate D2E/DX2 ! ! A47 A(19,21,23) 96.1753 estimate D2E/DX2 ! ! A48 A(20,21,22) 109.4712 estimate D2E/DX2 ! ! A49 A(20,21,23) 109.4712 estimate D2E/DX2 ! ! A50 A(22,21,23) 109.4713 estimate D2E/DX2 ! ! D1 D(4,1,2,10) 179.9686 estimate D2E/DX2 ! ! D2 D(4,1,2,14) 59.4764 estimate D2E/DX2 ! ! D3 D(4,1,2,17) -59.542 estimate D2E/DX2 ! ! D4 D(5,1,2,10) 58.7508 estimate D2E/DX2 ! ! D5 D(5,1,2,14) -61.7415 estimate D2E/DX2 ! ! D6 D(5,1,2,17) 179.2401 estimate D2E/DX2 ! ! D7 D(2,1,4,3) 0.0524 estimate D2E/DX2 ! ! D8 D(2,1,4,6) -120.693 estimate D2E/DX2 ! ! D9 D(5,1,4,3) 120.8001 estimate D2E/DX2 ! ! D10 D(5,1,4,6) 0.0547 estimate D2E/DX2 ! ! D11 D(1,2,14,11) -59.5342 estimate D2E/DX2 ! ! D12 D(1,2,14,15) 179.245 estimate D2E/DX2 ! ! D13 D(1,2,14,16) 61.6849 estimate D2E/DX2 ! ! D14 D(10,2,14,11) 179.9743 estimate D2E/DX2 ! ! D15 D(10,2,14,15) 58.7535 estimate D2E/DX2 ! ! D16 D(10,2,14,16) -58.8066 estimate D2E/DX2 ! ! D17 D(17,2,14,11) 59.4841 estimate D2E/DX2 ! ! D18 D(17,2,14,15) -61.7367 estimate D2E/DX2 ! ! D19 D(17,2,14,16) -179.2968 estimate D2E/DX2 ! ! D20 D(1,2,17,7) 59.4798 estimate D2E/DX2 ! ! D21 D(1,2,17,18) 179.5167 estimate D2E/DX2 ! ! D22 D(1,2,17,19) -60.5525 estimate D2E/DX2 ! ! D23 D(10,2,17,7) 179.9683 estimate D2E/DX2 ! ! D24 D(10,2,17,18) -59.9948 estimate D2E/DX2 ! ! D25 D(10,2,17,19) 59.936 estimate D2E/DX2 ! ! D26 D(14,2,17,7) -59.5415 estimate D2E/DX2 ! ! D27 D(14,2,17,18) 60.4954 estimate D2E/DX2 ! ! D28 D(14,2,17,19) -179.5739 estimate D2E/DX2 ! ! D29 D(7,3,4,1) 59.4794 estimate D2E/DX2 ! ! D30 D(7,3,4,6) -179.3038 estimate D2E/DX2 ! ! D31 D(9,3,4,1) 179.9705 estimate D2E/DX2 ! ! D32 D(9,3,4,6) -58.8127 estimate D2E/DX2 ! ! D33 D(11,3,4,1) -59.5413 estimate D2E/DX2 ! ! D34 D(11,3,4,6) 61.6755 estimate D2E/DX2 ! ! D35 D(4,3,7,8) 179.2366 estimate D2E/DX2 ! ! D36 D(4,3,7,17) -59.5417 estimate D2E/DX2 ! ! D37 D(4,3,7,20) 61.6739 estimate D2E/DX2 ! ! D38 D(9,3,7,8) 58.7461 estimate D2E/DX2 ! ! D39 D(9,3,7,17) 179.9679 estimate D2E/DX2 ! ! D40 D(9,3,7,20) -58.8166 estimate D2E/DX2 ! ! D41 D(11,3,7,8) -61.744 estimate D2E/DX2 ! ! D42 D(11,3,7,17) 59.4778 estimate D2E/DX2 ! ! D43 D(11,3,7,20) -179.3067 estimate D2E/DX2 ! ! D44 D(4,3,11,12) -179.299 estimate D2E/DX2 ! ! D45 D(4,3,11,13) -61.737 estimate D2E/DX2 ! ! D46 D(4,3,11,14) 59.4837 estimate D2E/DX2 ! ! D47 D(7,3,11,12) 61.6822 estimate D2E/DX2 ! ! D48 D(7,3,11,13) 179.2441 estimate D2E/DX2 ! ! D49 D(7,3,11,14) -59.5352 estimate D2E/DX2 ! ! D50 D(9,3,11,12) -58.8097 estimate D2E/DX2 ! ! D51 D(9,3,11,13) 58.7523 estimate D2E/DX2 ! ! D52 D(9,3,11,14) 179.973 estimate D2E/DX2 ! ! D53 D(3,7,17,2) 0.0517 estimate D2E/DX2 ! ! D54 D(3,7,17,18) -120.0342 estimate D2E/DX2 ! ! D55 D(3,7,17,19) 120.1422 estimate D2E/DX2 ! ! D56 D(8,7,17,2) 120.8031 estimate D2E/DX2 ! ! D57 D(8,7,17,18) 0.7172 estimate D2E/DX2 ! ! D58 D(8,7,17,19) -119.1064 estimate D2E/DX2 ! ! D59 D(20,7,17,2) -120.692 estimate D2E/DX2 ! ! D60 D(20,7,17,18) 119.222 estimate D2E/DX2 ! ! D61 D(20,7,17,19) -0.6016 estimate D2E/DX2 ! ! D62 D(3,7,20,21) -145.1449 estimate D2E/DX2 ! ! D63 D(8,7,20,21) 96.0403 estimate D2E/DX2 ! ! D64 D(17,7,20,21) -24.16 estimate D2E/DX2 ! ! D65 D(3,11,14,2) 0.0447 estimate D2E/DX2 ! ! D66 D(3,11,14,15) 120.7941 estimate D2E/DX2 ! ! D67 D(3,11,14,16) -120.7038 estimate D2E/DX2 ! ! D68 D(12,11,14,2) -120.7007 estimate D2E/DX2 ! ! D69 D(12,11,14,15) 0.0487 estimate D2E/DX2 ! ! D70 D(12,11,14,16) 118.5509 estimate D2E/DX2 ! ! D71 D(13,11,14,2) 120.7943 estimate D2E/DX2 ! ! D72 D(13,11,14,15) -118.4563 estimate D2E/DX2 ! ! D73 D(13,11,14,16) 0.0458 estimate D2E/DX2 ! ! D74 D(2,17,19,21) 139.0298 estimate D2E/DX2 ! ! D75 D(7,17,19,21) 18.6603 estimate D2E/DX2 ! ! D76 D(18,17,19,21) -101.0765 estimate D2E/DX2 ! ! D77 D(17,19,21,20) -31.5197 estimate D2E/DX2 ! ! D78 D(17,19,21,22) -157.8089 estimate D2E/DX2 ! ! D79 D(17,19,21,23) 79.4061 estimate D2E/DX2 ! ! D80 D(7,20,21,19) 32.6152 estimate D2E/DX2 ! ! D81 D(7,20,21,22) 172.6637 estimate D2E/DX2 ! ! D82 D(7,20,21,23) -67.3363 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 -0.182024 -0.030649 -0.216937 2 6 0 1.119257 0.732106 0.015996 3 6 0 -0.850957 2.366911 -0.034434 4 6 0 -1.353906 0.941570 -0.246159 5 1 0 -0.323998 -0.784558 0.598818 6 1 0 -2.092039 0.683251 0.555358 7 6 0 0.140686 2.715183 -1.141111 8 1 0 0.503750 3.765105 -1.000276 9 1 0 -1.713492 3.082613 -0.056479 10 1 0 1.981775 0.016397 0.038072 11 6 0 -0.142051 2.450194 1.314598 12 1 0 0.218771 3.496885 1.482690 13 1 0 -0.867390 2.209206 2.133010 14 6 0 1.029339 1.477410 1.344824 15 1 0 1.986483 2.028677 1.529185 16 1 0 0.900010 0.740597 2.178117 17 6 0 1.312852 1.743349 -1.110636 18 1 0 2.219824 2.287343 -0.948240 19 8 0 1.388158 1.053478 -2.360959 20 8 0 -0.519054 2.655516 -2.408424 21 6 0 0.393410 2.175794 -3.399472 22 1 0 -0.131462 2.009743 -4.316988 23 1 0 1.164123 2.901386 -3.555738 --------------------------------------------------------------------- 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 1.119818 2.173232 3.257369 2.180417 0.000000 6 H 2.180424 3.256642 2.173211 1.119821 2.298330 7 C 2.915105 2.495815 1.526232 2.486051 3.935921 8 H 3.935944 3.257413 2.173253 3.462936 4.893026 9 H 3.473261 3.681658 1.121018 2.179300 4.161144 10 H 2.179283 1.121010 3.681650 3.473255 2.504507 11 C 2.915781 2.495815 1.526228 2.486061 3.317991 12 H 3.936098 3.256696 2.173207 3.462928 4.405291 13 H 3.317970 3.257351 2.173236 2.739351 3.407586 14 C 2.486110 1.526220 2.495813 2.915169 2.739443 15 H 3.462974 2.173228 3.257357 3.935968 3.757419 16 H 2.738960 2.173226 3.256712 3.316270 2.513658 17 C 2.486046 1.526235 2.495819 2.915779 3.462922 18 H 3.417128 2.135359 3.204851 3.882726 4.277966 19 O 2.870128 2.413608 3.485895 3.464652 3.882028 20 O 3.483058 3.501626 2.414390 2.882703 4.573365 21 C 3.915105 3.778427 3.592834 3.810486 5.026399 22 H 4.579975 4.687366 4.357236 4.382580 5.657768 23 H 4.642902 4.179123 4.092162 4.597244 5.749872 6 7 8 9 10 6 H 0.000000 7 C 3.462920 0.000000 8 H 4.319252 1.119814 0.000000 9 H 2.504911 2.179314 2.504538 0.000000 10 H 4.160317 3.473259 4.161194 4.802668 0.000000 11 C 2.738792 2.486094 2.739469 2.179273 3.473258 12 H 3.757170 2.738884 2.513619 2.504856 4.160397 13 H 2.513422 3.462961 3.757436 2.504514 4.161119 14 C 3.316165 2.915761 3.318025 3.473248 2.179287 15 H 4.403731 3.317942 3.407617 4.161120 2.504538 16 H 3.404261 3.936095 4.405322 4.160391 2.504890 17 C 3.936067 1.522945 2.180440 3.473274 2.179301 18 H 4.840049 2.131446 2.265259 4.110799 2.487302 19 O 4.555627 2.409456 3.160151 4.364430 2.680163 20 O 3.892058 1.430000 2.064024 2.672216 4.382287 21 C 4.903653 2.335595 2.879969 4.054252 4.359198 22 H 5.416936 3.264645 3.805964 4.669669 5.235050 23 H 5.694191 2.629167 2.777137 4.534129 4.680512 11 12 13 14 15 11 C 0.000000 12 H 1.119826 0.000000 13 H 1.119817 1.805762 0.000000 14 C 1.522950 2.180437 2.180446 0.000000 15 H 2.180454 2.298391 2.922633 1.119825 0.000000 16 H 2.180431 2.923154 2.298380 1.119820 1.805737 17 C 2.915156 3.316209 3.935952 2.486039 2.739316 18 H 3.274967 3.372925 4.362464 2.707653 2.501798 19 O 4.219250 4.702270 5.159356 3.747172 4.054902 20 O 3.747690 4.048834 4.576587 4.227568 4.709077 21 C 4.752311 5.060759 5.674424 4.837405 5.181813 22 H 5.648793 5.997543 6.494909 5.804046 6.218021 23 H 5.062592 5.160821 6.080132 5.105035 5.224399 16 17 18 19 20 16 H 0.000000 17 C 3.462925 0.000000 18 H 3.729402 1.070000 0.000000 19 O 4.575959 1.430000 2.051796 0.000000 20 O 5.168851 2.423258 3.125563 2.491232 0.000000 21 C 5.781516 2.504226 3.058883 1.824178 1.430000 22 H 6.697840 3.526712 4.117532 2.655134 2.051796 23 H 6.133177 2.709556 2.879341 2.211888 2.051796 21 22 23 21 C 0.000000 22 H 1.070000 0.000000 23 H 1.070000 1.747303 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.842536 0.738449 1.480758 2 6 0 -0.825713 1.263515 0.047786 3 6 0 -0.671381 -1.292458 0.040204 4 6 0 -0.751526 -0.781771 1.476225 5 1 0 -1.784371 1.068933 1.988418 6 1 0 -1.647507 -1.225305 1.980698 7 6 0 0.561857 -0.696202 -0.632840 8 1 0 0.635078 -1.077558 -1.683168 9 1 0 -0.603848 -2.411435 0.036874 10 1 0 -0.893280 2.382483 0.051125 11 6 0 -1.918273 -0.845703 -0.718112 12 1 0 -1.872551 -1.227840 -1.769725 13 1 0 -2.826742 -1.290809 -0.237951 14 6 0 -2.010408 0.674449 -0.713033 15 1 0 -2.012490 1.066274 -1.762069 16 1 0 -2.965415 1.003368 -0.229535 17 6 0 0.469709 0.823948 -0.629012 18 1 0 0.483500 1.182156 -1.637177 19 8 0 1.585538 1.363829 0.083978 20 8 0 1.736939 -1.122697 0.061555 21 6 0 2.708300 -0.073367 0.045290 22 1 0 3.533883 -0.341856 0.670771 23 1 0 3.053760 0.077376 -0.956126 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0288433 1.1127473 0.9874511 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.9798045144 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.607398932963E-01 A.U. after 15 cycles NFock= 14 Conv=0.50D-08 -V/T= 1.0016 ********************************************************************** 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 -- -1.15363 -1.11088 -1.01905 -0.96996 -0.93357 Alpha occ. eigenvalues -- -0.91625 -0.88314 -0.78362 -0.76057 -0.73848 Alpha occ. eigenvalues -- -0.66023 -0.63200 -0.61151 -0.59733 -0.57650 Alpha occ. eigenvalues -- -0.56517 -0.55312 -0.50987 -0.49176 -0.48490 Alpha occ. eigenvalues -- -0.48026 -0.47757 -0.46706 -0.44780 -0.44348 Alpha occ. eigenvalues -- -0.41271 -0.40144 -0.38059 -0.35034 -0.31718 Alpha virt. eigenvalues -- 0.00054 0.01165 0.06223 0.10857 0.13099 Alpha virt. eigenvalues -- 0.13252 0.13542 0.14129 0.14675 0.15231 Alpha virt. eigenvalues -- 0.16119 0.16344 0.17229 0.18291 0.18422 Alpha virt. eigenvalues -- 0.18555 0.18798 0.19548 0.20638 0.20726 Alpha virt. eigenvalues -- 0.21487 0.21545 0.21712 0.21877 0.22247 Alpha virt. eigenvalues -- 0.22662 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.106542 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.131478 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.115614 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.166375 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.864918 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861224 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 H 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 3.920691 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.885238 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.860023 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.854803 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.283195 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.860223 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 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 C 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 H 0.857668 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.284233 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.858499 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.859366 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.901894 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.895722 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.520140 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.406663 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 3.747199 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.858351 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.899940 Mulliken charges: 1 1 C -0.106542 2 C -0.131478 3 C -0.115614 4 C -0.166375 5 H 0.135082 6 H 0.138776 7 C 0.079309 8 H 0.114762 9 H 0.139977 10 H 0.145197 11 C -0.283195 12 H 0.139777 13 H 0.142332 14 C -0.284233 15 H 0.141501 16 H 0.140634 17 C 0.098106 18 H 0.104278 19 O -0.520140 20 O -0.406663 21 C 0.252801 22 H 0.141649 23 H 0.100060 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.028540 2 C 0.013719 3 C 0.024363 4 C -0.027599 7 C 0.194070 11 C -0.001086 14 C -0.002098 17 C 0.202384 19 O -0.520140 20 O -0.406663 21 C 0.494510 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.7668 Y= -1.4157 Z= -2.7125 Tot= 3.5332 N-N= 3.839798045144D+02 E-N=-6.922734778199D+02 KE=-3.730474710469D+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 -0.089787254 0.099248991 0.063935210 2 6 0.001235950 -0.038875396 -0.028268094 3 6 -0.038309424 -0.004643449 -0.033067174 4 6 0.110243008 -0.068639013 0.066551092 5 1 -0.000367140 -0.013150730 -0.037251741 6 1 -0.010795363 -0.003421799 -0.037230035 7 6 -0.002357704 0.028910448 0.010322714 8 1 -0.001541987 0.000336162 -0.004155541 9 1 0.001325295 -0.001444934 -0.001213229 10 1 -0.001464809 0.001418139 -0.001888370 11 6 -0.001631321 0.009032944 0.016010792 12 1 -0.003969271 -0.005828147 0.001120389 13 1 0.004445895 0.003949916 -0.003854566 14 6 0.007735193 -0.000754716 0.017356532 15 1 -0.004967177 -0.005085096 0.000849247 16 1 0.003239870 0.005201651 -0.003636985 17 6 0.007144973 -0.021881775 -0.022511727 18 1 0.022745128 0.009444081 -0.002303952 19 8 -0.053436372 0.057819918 -0.048287668 20 8 0.011589019 -0.021152762 -0.027622136 21 6 0.025504521 -0.002471461 0.071569934 22 1 -0.002928681 -0.030320476 0.004257174 23 1 0.016347650 0.002307503 -0.000681866 ------------------------------------------------------------------- Cartesian Forces: Max 0.110243008 RMS 0.032229014 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.100159405 RMS 0.013943600 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 --- 0.00496 0.00750 0.00850 0.01312 0.02063 Eigenvalues --- 0.02213 0.02956 0.02980 0.03379 0.03811 Eigenvalues --- 0.04462 0.04606 0.04686 0.04891 0.04914 Eigenvalues --- 0.05095 0.05281 0.05415 0.05990 0.06482 Eigenvalues --- 0.07075 0.07660 0.07900 0.07901 0.08244 Eigenvalues --- 0.08276 0.08440 0.09040 0.09478 0.09844 Eigenvalues --- 0.10707 0.10823 0.11333 0.11841 0.12646 Eigenvalues --- 0.13929 0.16756 0.19033 0.20790 0.24333 Eigenvalues --- 0.25984 0.26321 0.27468 0.28029 0.29353 Eigenvalues --- 0.29774 0.29836 0.29931 0.31461 0.31462 Eigenvalues --- 0.31581 0.31582 0.31582 0.31582 0.31582 Eigenvalues --- 0.31582 0.31583 0.37230 0.37230 0.37230 Eigenvalues --- 0.37432 0.39094 0.40804 RFO step: Lambda=-1.11669272D-01 EMin= 4.95545872D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.562 Iteration 1 RMS(Cart)= 0.03112796 RMS(Int)= 0.00126501 Iteration 2 RMS(Cart)= 0.00126642 RMS(Int)= 0.00051075 Iteration 3 RMS(Cart)= 0.00000194 RMS(Int)= 0.00051074 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00051074 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88416 -0.00391 0.00000 -0.01046 -0.01022 2.87394 R2 2.87795 -0.10016 0.00000 -0.15119 -0.15064 2.72731 R3 2.11615 -0.01824 0.00000 -0.02397 -0.02397 2.09218 R4 2.11840 -0.00207 0.00000 -0.00273 -0.00273 2.11567 R5 2.88414 0.01717 0.00000 0.02651 0.02644 2.91058 R6 2.88417 0.01684 0.00000 0.02506 0.02499 2.90916 R7 2.88416 -0.00396 0.00000 -0.01047 -0.01032 2.87384 R8 2.88416 0.01117 0.00000 0.01771 0.01757 2.90173 R9 2.11842 -0.00192 0.00000 -0.00253 -0.00253 2.11589 R10 2.88415 0.01601 0.00000 0.02481 0.02473 2.90888 R11 2.11615 -0.01874 0.00000 -0.02463 -0.02463 2.09152 R12 2.11614 -0.00071 0.00000 -0.00093 -0.00093 2.11521 R13 2.87795 0.00668 0.00000 0.01480 0.01434 2.89229 R14 2.70231 0.00400 0.00000 0.00350 0.00335 2.70566 R15 2.11617 -0.00656 0.00000 -0.00862 -0.00862 2.10755 R16 2.11615 -0.00655 0.00000 -0.00860 -0.00860 2.10754 R17 2.87796 0.01408 0.00000 0.02762 0.02740 2.90536 R18 2.11616 -0.00661 0.00000 -0.00869 -0.00869 2.10748 R19 2.11615 -0.00650 0.00000 -0.00855 -0.00855 2.10761 R20 2.02201 0.02373 0.00000 0.02755 0.02755 2.04955 R21 2.70231 -0.01213 0.00000 -0.01260 -0.01254 2.68977 R22 3.44720 -0.08253 0.00000 -0.18833 -0.18814 3.25905 R23 2.70231 -0.02406 0.00000 -0.02639 -0.02638 2.67593 R24 2.02201 0.00249 0.00000 0.00289 0.00289 2.02490 R25 2.02201 0.01344 0.00000 0.01560 0.01560 2.03761 A1 1.91767 0.01724 0.00000 0.03041 0.03028 1.94795 A2 1.91068 0.01510 0.00000 0.05661 0.05452 1.96520 A3 1.92432 -0.00040 0.00000 0.01847 0.01510 1.93942 A4 1.91765 0.00866 0.00000 0.01220 0.01226 1.92991 A5 1.90361 -0.01379 0.00000 -0.02650 -0.02644 1.87716 A6 1.90352 0.00137 0.00000 0.00945 0.00950 1.91302 A7 1.91767 0.00278 0.00000 0.01553 0.01558 1.93325 A8 1.91767 -0.00710 0.00000 -0.01244 -0.01260 1.90507 A9 1.90352 0.00802 0.00000 0.00153 0.00161 1.90513 A10 1.90353 0.00060 0.00000 0.00777 0.00769 1.91122 A11 1.91767 0.00803 0.00000 0.01095 0.01103 1.92870 A12 1.90355 -0.01235 0.00000 -0.02369 -0.02366 1.87988 A13 1.91768 -0.00557 0.00000 -0.00884 -0.00896 1.90873 A14 1.90358 0.00635 0.00000 -0.00271 -0.00261 1.90097 A15 1.91763 0.00286 0.00000 0.01625 0.01627 1.93390 A16 1.91766 0.01636 0.00000 0.02886 0.02874 1.94639 A17 1.92433 0.00013 0.00000 0.01856 0.01543 1.93975 A18 1.91065 0.01433 0.00000 0.05489 0.05290 1.96355 A19 1.91071 0.00171 0.00000 0.00901 0.00885 1.91957 A20 1.91767 -0.00123 0.00000 0.00211 0.00197 1.91964 A21 1.91063 0.00529 0.00000 0.00314 0.00280 1.91343 A22 1.92436 0.00904 0.00000 0.01673 0.01668 1.94104 A23 1.87566 0.00190 0.00000 0.00628 0.00653 1.88219 A24 1.92431 -0.01655 0.00000 -0.03702 -0.03710 1.88721 A25 1.91065 0.00240 0.00000 0.00427 0.00433 1.91498 A26 1.91069 0.00236 0.00000 0.00197 0.00199 1.91268 A27 1.91766 -0.00722 0.00000 -0.00861 -0.00875 1.90891 A28 1.87565 -0.00268 0.00000 -0.00557 -0.00560 1.87005 A29 1.92434 0.00656 0.00000 0.00957 0.00961 1.93395 A30 1.92436 -0.00125 0.00000 -0.00147 -0.00142 1.92293 A31 1.91767 -0.00644 0.00000 -0.00710 -0.00723 1.91044 A32 1.91068 0.00152 0.00000 0.00261 0.00266 1.91335 A33 1.91069 0.00277 0.00000 0.00283 0.00285 1.91354 A34 1.92436 0.00664 0.00000 0.00963 0.00966 1.93402 A35 1.92433 -0.00177 0.00000 -0.00226 -0.00221 1.92213 A36 1.87561 -0.00258 0.00000 -0.00559 -0.00561 1.87000 A37 1.91766 -0.00906 0.00000 -0.01202 -0.01212 1.90554 A38 1.90958 0.00344 0.00000 0.01013 0.01017 1.91974 A39 1.90971 0.00859 0.00000 0.00879 0.00878 1.91849 A40 1.90817 0.01059 0.00000 0.01925 0.01931 1.92748 A41 1.90804 -0.00952 0.00000 -0.01872 -0.01875 1.88928 A42 1.91063 -0.00405 0.00000 -0.00746 -0.00756 1.90307 A43 1.74390 0.01281 0.00000 0.02801 0.02812 1.77202 A44 1.91114 -0.00361 0.00000 -0.00733 -0.00703 1.90411 A45 1.73129 0.01144 0.00000 0.02226 0.02181 1.75309 A46 2.29187 -0.03196 0.00000 -0.07829 -0.07855 2.21332 A47 1.67858 -0.00082 0.00000 0.00039 -0.00019 1.67838 A48 1.91063 0.00049 0.00000 0.00139 0.00034 1.91097 A49 1.91063 0.01374 0.00000 0.03519 0.03500 1.94563 A50 1.91063 0.01304 0.00000 0.03387 0.03321 1.94384 D1 3.14105 0.00659 0.00000 0.01797 0.01859 -3.12355 D2 1.03806 0.00645 0.00000 0.00792 0.00865 1.04670 D3 -1.03920 0.00404 0.00000 0.01607 0.01669 -1.02251 D4 1.02539 -0.01344 0.00000 -0.06017 -0.06102 0.96437 D5 -1.07759 -0.01358 0.00000 -0.07023 -0.07097 -1.14856 D6 3.12833 -0.01599 0.00000 -0.06207 -0.06292 3.06541 D7 0.00091 -0.00088 0.00000 -0.00201 -0.00202 -0.00111 D8 -2.10649 -0.02932 0.00000 -0.10074 -0.10090 -2.20739 D9 2.10836 0.02875 0.00000 0.09980 0.09994 2.20830 D10 0.00095 0.00031 0.00000 0.00107 0.00106 0.00202 D11 -1.03907 0.00813 0.00000 0.01541 0.01526 -1.02381 D12 3.12841 0.00301 0.00000 0.00633 0.00621 3.13462 D13 1.07660 0.00363 0.00000 0.00992 0.00978 1.08638 D14 3.14114 0.00439 0.00000 0.00740 0.00740 -3.13464 D15 1.02544 -0.00073 0.00000 -0.00168 -0.00166 1.02379 D16 -1.02637 -0.00011 0.00000 0.00192 0.00192 -1.02445 D17 1.03819 0.00641 0.00000 0.01219 0.01228 1.05048 D18 -1.07751 0.00129 0.00000 0.00311 0.00323 -1.07428 D19 -3.12932 0.00191 0.00000 0.00671 0.00680 -3.12252 D20 1.03812 -0.01713 0.00000 -0.03605 -0.03603 1.00208 D21 3.13316 -0.00756 0.00000 -0.01351 -0.01348 3.11968 D22 -1.05684 -0.00518 0.00000 -0.01110 -0.01104 -1.06788 D23 3.14104 -0.01000 0.00000 -0.02281 -0.02288 3.11816 D24 -1.04711 -0.00043 0.00000 -0.00028 -0.00032 -1.04743 D25 1.04608 0.00194 0.00000 0.00213 0.00212 1.04820 D26 -1.03920 -0.00595 0.00000 -0.01043 -0.01053 -1.04972 D27 1.05584 0.00362 0.00000 0.01211 0.01203 1.06787 D28 -3.13416 0.00599 0.00000 0.01451 0.01447 -3.11969 D29 1.03811 -0.00519 0.00000 -0.01887 -0.01944 1.01868 D30 -3.12944 0.01445 0.00000 0.05731 0.05811 -3.07133 D31 3.14108 -0.00672 0.00000 -0.01816 -0.01875 3.12233 D32 -1.02647 0.01291 0.00000 0.05803 0.05880 -0.96767 D33 -1.03919 -0.00597 0.00000 -0.00624 -0.00694 -1.04613 D34 1.07644 0.01366 0.00000 0.06994 0.07061 1.14705 D35 3.12827 0.00754 0.00000 0.01359 0.01362 -3.14129 D36 -1.03920 0.01905 0.00000 0.04136 0.04147 -0.99773 D37 1.07641 0.00117 0.00000 -0.00110 -0.00123 1.07518 D38 1.02531 0.00073 0.00000 0.00073 0.00081 1.02612 D39 3.14103 0.01223 0.00000 0.02851 0.02866 -3.11350 D40 -1.02654 -0.00565 0.00000 -0.01396 -0.01405 -1.04059 D41 -1.07764 -0.00332 0.00000 -0.01210 -0.01201 -1.08965 D42 1.03808 0.00818 0.00000 0.01567 0.01583 1.05391 D43 -3.12949 -0.00970 0.00000 -0.02679 -0.02687 3.12682 D44 -3.12936 -0.00338 0.00000 -0.00734 -0.00723 -3.13659 D45 -1.07751 -0.00384 0.00000 -0.01045 -0.01032 -1.08783 D46 1.03819 -0.00845 0.00000 -0.01646 -0.01632 1.02186 D47 1.07656 -0.00058 0.00000 -0.00125 -0.00135 1.07520 D48 3.12840 -0.00105 0.00000 -0.00435 -0.00443 3.12397 D49 -1.03909 -0.00566 0.00000 -0.01036 -0.01044 -1.04953 D50 -1.02642 0.00054 0.00000 0.00132 0.00130 -1.02512 D51 1.02542 0.00008 0.00000 -0.00179 -0.00178 1.02364 D52 3.14112 -0.00453 0.00000 -0.00779 -0.00779 3.13334 D53 0.00090 -0.00132 0.00000 -0.00344 -0.00346 -0.00255 D54 -2.09499 -0.00655 0.00000 -0.02044 -0.02045 -2.11544 D55 2.09688 -0.00225 0.00000 -0.01165 -0.01132 2.08555 D56 2.10841 0.00581 0.00000 0.01983 0.01991 2.12832 D57 0.01252 0.00058 0.00000 0.00283 0.00291 0.01543 D58 -2.07880 0.00488 0.00000 0.01162 0.01204 -2.06676 D59 -2.10647 0.00349 0.00000 0.01499 0.01498 -2.09149 D60 2.08082 -0.00174 0.00000 -0.00201 -0.00201 2.07881 D61 -0.01050 0.00256 0.00000 0.00678 0.00712 -0.00338 D62 -2.53326 0.00739 0.00000 0.01612 0.01632 -2.51694 D63 1.67622 0.00132 0.00000 -0.00002 0.00027 1.67649 D64 -0.42167 -0.00123 0.00000 -0.00272 -0.00243 -0.42410 D65 0.00078 0.00054 0.00000 0.00115 0.00116 0.00194 D66 2.10825 0.00254 0.00000 0.00598 0.00596 2.11421 D67 -2.10668 0.00237 0.00000 0.00366 0.00365 -2.10303 D68 -2.10662 -0.00199 0.00000 -0.00473 -0.00470 -2.11132 D69 0.00085 0.00001 0.00000 0.00010 0.00010 0.00095 D70 2.06910 -0.00016 0.00000 -0.00223 -0.00221 2.06690 D71 2.10826 -0.00198 0.00000 -0.00289 -0.00287 2.10539 D72 -2.06745 0.00002 0.00000 0.00195 0.00193 -2.06552 D73 0.00080 -0.00014 0.00000 -0.00038 -0.00038 0.00042 D74 2.42653 -0.00785 0.00000 -0.01009 -0.01005 2.41648 D75 0.32568 0.00382 0.00000 0.01074 0.01085 0.33653 D76 -1.76412 -0.00088 0.00000 0.00312 0.00313 -1.76099 D77 -0.55012 -0.01118 0.00000 -0.02355 -0.02379 -0.57391 D78 -2.75429 0.00126 0.00000 0.01358 0.01307 -2.74122 D79 1.38590 0.00481 0.00000 0.01668 0.01637 1.40226 D80 0.56924 0.01053 0.00000 0.02513 0.02537 0.59461 D81 3.01355 -0.02080 0.00000 -0.05576 -0.05637 2.95718 D82 -1.17524 0.00388 0.00000 0.00812 0.00804 -1.16720 Item Value Threshold Converged? Maximum Force 0.100159 0.000450 NO RMS Force 0.013944 0.000300 NO Maximum Displacement 0.175261 0.001800 NO RMS Displacement 0.031527 0.001200 NO Predicted change in Energy=-5.352322D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.211396 0.015563 -0.196120 2 6 0 1.112363 0.737849 0.001051 3 6 0 -0.858784 2.372946 -0.024269 4 6 0 -1.322353 0.936681 -0.211325 5 1 0 -0.371211 -0.789990 0.546371 6 1 0 -2.095366 0.641896 0.523883 7 6 0 0.134087 2.740209 -1.136552 8 1 0 0.480910 3.796441 -1.006282 9 1 0 -1.730944 3.074253 -0.058763 10 1 0 1.962984 0.009989 -0.008621 11 6 0 -0.140638 2.459989 1.334474 12 1 0 0.209910 3.504309 1.508627 13 1 0 -0.857174 2.212949 2.152618 14 6 0 1.041623 1.477256 1.350318 15 1 0 2.001349 2.014906 1.533603 16 1 0 0.915677 0.738572 2.176377 17 6 0 1.313625 1.764939 -1.127894 18 1 0 2.245870 2.299428 -0.981101 19 8 0 1.352262 1.101041 -2.386350 20 8 0 -0.513369 2.644998 -2.410015 21 6 0 0.414128 2.165595 -3.366622 22 1 0 -0.102301 1.916999 -4.271982 23 1 0 1.200817 2.880688 -3.546612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520826 0.000000 3 C 2.450693 2.561172 0.000000 4 C 1.443231 2.452036 1.520770 0.000000 5 H 1.107136 2.198331 3.250772 2.111911 0.000000 6 H 2.111880 3.251474 2.196847 1.106787 2.241320 7 C 2.903010 2.502121 1.535529 2.495992 3.943331 8 H 3.928191 3.281529 2.187572 3.473031 4.916522 9 H 3.418110 3.680591 1.119680 2.181613 4.140946 10 H 2.182456 1.119567 3.680514 3.419545 2.529120 11 C 2.884951 2.512726 1.539316 2.471116 3.352109 12 H 3.905766 3.277271 2.184458 3.449461 4.438992 13 H 3.280565 3.268675 2.182759 2.726440 3.440034 14 C 2.469428 1.540211 2.510637 2.884326 2.789774 15 H 3.447544 2.184008 3.276511 3.905681 3.804092 16 H 2.724294 2.184201 3.265384 3.278589 2.578663 17 C 2.500841 1.539459 2.511378 2.911098 3.488481 18 H 3.445343 2.165176 3.249586 3.896389 4.327446 19 O 2.901792 2.426755 3.476477 3.451277 3.891942 20 O 3.450571 3.477565 2.425924 2.899489 4.534266 21 C 3.881494 3.723870 3.582544 3.805456 4.966261 22 H 4.498890 4.596152 4.338574 4.351837 5.533230 23 H 4.629156 4.145539 4.111771 4.611908 5.718187 6 7 8 9 10 6 H 0.000000 7 C 3.482876 0.000000 8 H 4.350834 1.119322 0.000000 9 H 2.527576 2.179806 2.512299 0.000000 10 H 4.141626 3.474362 4.186775 4.799722 0.000000 11 C 2.789889 2.501992 2.766146 2.201705 3.497374 12 H 3.804921 2.754373 2.546281 2.531516 4.193517 13 H 2.579555 3.475520 3.778434 2.528937 4.180583 14 C 3.349854 2.933121 3.353593 3.496146 2.201929 15 H 4.437090 3.338033 3.454941 4.193788 2.529747 16 H 3.436053 3.948789 4.434964 4.178021 2.530198 17 C 3.951052 1.530534 2.198909 3.482347 2.180433 18 H 4.884539 2.162887 2.314469 4.155251 2.503452 19 O 4.535021 2.394330 3.151035 4.337901 2.686442 20 O 3.888816 1.431772 2.069995 2.682375 4.340770 21 C 4.873936 2.319874 2.869725 4.045853 4.280392 22 H 5.347759 3.250304 3.812773 4.662932 5.106695 23 H 5.696134 2.639325 2.794663 4.560458 4.619436 11 12 13 14 15 11 C 0.000000 12 H 1.115266 0.000000 13 H 1.115264 1.794716 0.000000 14 C 1.537451 2.196760 2.188689 0.000000 15 H 2.196784 2.329850 2.931477 1.115229 0.000000 16 H 2.188122 2.931433 2.305938 1.115298 1.794679 17 C 2.942996 3.345868 3.959146 2.509638 2.760256 18 H 3.329127 3.434475 4.410959 2.749853 2.542535 19 O 4.233204 4.717150 5.169156 3.768385 4.077069 20 O 3.767539 4.076432 4.595921 4.233406 4.719422 21 C 4.742861 5.059833 5.663961 4.808023 5.153075 22 H 5.632820 6.002705 6.475562 5.754320 6.175739 23 H 5.079516 5.189049 6.096099 5.096557 5.215268 16 17 18 19 20 16 H 0.000000 17 C 3.482815 0.000000 18 H 3.765017 1.084577 0.000000 19 O 4.597877 1.423364 2.051679 0.000000 20 O 5.168329 2.399217 3.126438 2.421764 0.000000 21 C 5.745675 2.445715 3.010630 1.724617 1.416042 22 H 6.633725 3.451559 4.060795 2.517370 2.041049 23 H 6.117399 2.666049 2.830520 2.129856 2.070226 21 22 23 21 C 0.000000 22 H 1.071530 0.000000 23 H 1.078255 1.775662 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.850332 0.691285 1.470509 2 6 0 -0.796123 1.269818 0.065065 3 6 0 -0.691789 -1.289058 0.035587 4 6 0 -0.790684 -0.750623 1.454406 5 1 0 -1.727782 1.047883 2.043806 6 1 0 -1.635910 -1.191390 2.016807 7 6 0 0.556809 -0.711151 -0.646232 8 1 0 0.637265 -1.102293 -1.691898 9 1 0 -0.626431 -2.406799 0.043896 10 1 0 -0.824613 2.388517 0.098701 11 6 0 -1.941359 -0.820147 -0.731349 12 1 0 -1.905581 -1.202178 -1.778530 13 1 0 -2.854614 -1.248869 -0.255980 14 6 0 -2.004919 0.715871 -0.712242 15 1 0 -2.002891 1.125458 -1.749532 16 1 0 -2.950045 1.054909 -0.226773 17 6 0 0.501272 0.818287 -0.629787 18 1 0 0.535931 1.209391 -1.640798 19 8 0 1.630320 1.297538 0.092387 20 8 0 1.728178 -1.122117 0.067191 21 6 0 2.677608 -0.071793 0.043151 22 1 0 3.475025 -0.295036 0.723199 23 1 0 3.048759 0.102111 -0.954165 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0613359 1.1106230 0.9927965 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 384.6968059271 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\2\at3815minendopdtex2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999972 -0.003692 0.001327 0.006343 Ang= -0.85 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.506610520307E-02 A.U. after 13 cycles NFock= 12 Conv=0.41D-08 -V/T= 1.0001 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 -0.060507124 0.069991287 0.054094485 2 6 0.005222384 -0.028478673 -0.024361651 3 6 -0.029643966 0.000459401 -0.027312330 4 6 0.078070824 -0.046255421 0.054805196 5 1 0.004194748 -0.015518697 -0.031346809 6 1 -0.015089406 0.000908386 -0.031288289 7 6 -0.001416038 0.023225178 0.014104672 8 1 -0.001943808 -0.001337622 -0.003536758 9 1 0.001959459 -0.001620357 0.000239205 10 1 -0.001986069 0.001857277 -0.000176299 11 6 0.002031595 0.004216832 0.007970235 12 1 -0.002503252 -0.005267371 0.000455976 13 1 0.003380830 0.003000511 -0.003302638 14 6 0.003351783 0.001988505 0.008240063 15 1 -0.004692213 -0.003465096 0.000285842 16 1 0.002472965 0.003917770 -0.003269450 17 6 0.005284220 -0.014468971 -0.005394777 18 1 0.014429901 0.005077599 -0.001885178 19 8 -0.047260390 0.044710676 -0.050207226 20 8 0.002793305 -0.010936569 -0.018162505 21 6 0.034009863 -0.011461777 0.057938116 22 1 -0.001314192 -0.025514351 0.004781209 23 1 0.009154582 0.004971484 -0.002671090 ------------------------------------------------------------------- Cartesian Forces: Max 0.078070824 RMS 0.024804447 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.072645417 RMS 0.010213793 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= -5.57D-02 DEPred=-5.35D-02 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 3.86D-01 DXNew= 5.0454D-01 1.1594D+00 Trust test= 1.04D+00 RLast= 3.86D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.576 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 1.93104. Iteration 1 RMS(Cart)= 0.04943470 RMS(Int)= 0.01531592 Iteration 2 RMS(Cart)= 0.01826065 RMS(Int)= 0.00288684 Iteration 3 RMS(Cart)= 0.00011380 RMS(Int)= 0.00288569 Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.00288569 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87394 -0.00175 -0.01973 0.00000 -0.01797 2.85597 R2 2.72731 -0.06015 -0.29090 0.00000 -0.28741 2.43990 R3 2.09218 -0.01034 -0.04628 0.00000 -0.04628 2.04591 R4 2.11567 -0.00271 -0.00527 0.00000 -0.00527 2.11041 R5 2.91058 0.00890 0.05105 0.00000 0.05057 2.96115 R6 2.90916 0.00710 0.04826 0.00000 0.04788 2.95704 R7 2.87384 -0.00153 -0.01992 0.00000 -0.01876 2.85508 R8 2.90173 0.00387 0.03393 0.00000 0.03304 2.93477 R9 2.11589 -0.00255 -0.00488 0.00000 -0.00488 2.11101 R10 2.90888 0.00834 0.04776 0.00000 0.04725 2.95614 R11 2.09152 -0.01049 -0.04756 0.00000 -0.04756 2.04396 R12 2.11521 -0.00228 -0.00180 0.00000 -0.00180 2.11342 R13 2.89229 0.00479 0.02769 0.00000 0.02507 2.91736 R14 2.70566 0.00450 0.00647 0.00000 0.00567 2.71132 R15 2.10755 -0.00565 -0.01664 0.00000 -0.01664 2.09090 R16 2.10754 -0.00526 -0.01661 0.00000 -0.01661 2.09093 R17 2.90536 0.00830 0.05292 0.00000 0.05136 2.95672 R18 2.10748 -0.00566 -0.01677 0.00000 -0.01677 2.09071 R19 2.10761 -0.00530 -0.01650 0.00000 -0.01650 2.09111 R20 2.04955 0.01465 0.05319 0.00000 0.05319 2.10275 R21 2.68977 -0.00158 -0.02422 0.00000 -0.02377 2.66599 R22 3.25905 -0.07265 -0.36331 0.00000 -0.36222 2.89683 R23 2.67593 -0.01051 -0.05094 0.00000 -0.05099 2.62494 R24 2.02490 0.00251 0.00558 0.00000 0.00558 2.03048 R25 2.03761 0.01042 0.03012 0.00000 0.03012 2.06773 A1 1.94795 0.01070 0.05847 0.00000 0.05747 2.00541 A2 1.96520 0.00913 0.10528 0.00000 0.09297 2.05817 A3 1.93942 0.00308 0.02915 0.00000 0.01031 1.94972 A4 1.92991 0.00532 0.02367 0.00000 0.02387 1.95378 A5 1.87716 -0.00951 -0.05106 0.00000 -0.05057 1.82659 A6 1.91302 0.00288 0.01834 0.00000 0.01863 1.93165 A7 1.93325 0.00371 0.03008 0.00000 0.03019 1.96344 A8 1.90507 -0.00484 -0.02433 0.00000 -0.02520 1.87987 A9 1.90513 0.00248 0.00310 0.00000 0.00359 1.90872 A10 1.91122 0.00216 0.01485 0.00000 0.01446 1.92569 A11 1.92870 0.00496 0.02131 0.00000 0.02169 1.95040 A12 1.87988 -0.00865 -0.04569 0.00000 -0.04541 1.83447 A13 1.90873 -0.00366 -0.01730 0.00000 -0.01792 1.89081 A14 1.90097 0.00126 -0.00505 0.00000 -0.00445 1.89651 A15 1.93390 0.00389 0.03141 0.00000 0.03136 1.96526 A16 1.94639 0.01029 0.05549 0.00000 0.05458 2.00097 A17 1.93975 0.00360 0.02979 0.00000 0.01223 1.95198 A18 1.96355 0.00866 0.10215 0.00000 0.09041 2.05396 A19 1.91957 0.00108 0.01709 0.00000 0.01625 1.93581 A20 1.91964 0.00009 0.00381 0.00000 0.00300 1.92264 A21 1.91343 0.00281 0.00541 0.00000 0.00347 1.91691 A22 1.94104 0.00620 0.03221 0.00000 0.03181 1.97284 A23 1.88219 0.00270 0.01261 0.00000 0.01408 1.89627 A24 1.88721 -0.01306 -0.07165 0.00000 -0.07205 1.81516 A25 1.91498 0.00156 0.00837 0.00000 0.00873 1.92371 A26 1.91268 0.00119 0.00384 0.00000 0.00393 1.91661 A27 1.90891 -0.00397 -0.01690 0.00000 -0.01768 1.89122 A28 1.87005 -0.00157 -0.01081 0.00000 -0.01093 1.85912 A29 1.93395 0.00361 0.01856 0.00000 0.01882 1.95277 A30 1.92293 -0.00073 -0.00275 0.00000 -0.00251 1.92042 A31 1.91044 -0.00306 -0.01396 0.00000 -0.01472 1.89571 A32 1.91335 0.00091 0.00514 0.00000 0.00543 1.91878 A33 1.91354 0.00126 0.00550 0.00000 0.00564 1.91918 A34 1.93402 0.00354 0.01865 0.00000 0.01887 1.95289 A35 1.92213 -0.00113 -0.00426 0.00000 -0.00398 1.91815 A36 1.87000 -0.00144 -0.01083 0.00000 -0.01093 1.85907 A37 1.90554 -0.00509 -0.02341 0.00000 -0.02408 1.88145 A38 1.91974 0.00189 0.01963 0.00000 0.01991 1.93965 A39 1.91849 0.00609 0.01696 0.00000 0.01694 1.93544 A40 1.92748 0.00731 0.03729 0.00000 0.03759 1.96507 A41 1.88928 -0.00739 -0.03622 0.00000 -0.03628 1.85301 A42 1.90307 -0.00288 -0.01461 0.00000 -0.01523 1.88783 A43 1.77202 0.01010 0.05429 0.00000 0.05479 1.82680 A44 1.90411 -0.00456 -0.01357 0.00000 -0.01204 1.89207 A45 1.75309 0.01078 0.04211 0.00000 0.03979 1.79288 A46 2.21332 -0.02807 -0.15169 0.00000 -0.15308 2.06024 A47 1.67838 0.00323 -0.00038 0.00000 -0.00370 1.67468 A48 1.91097 -0.00007 0.00066 0.00000 -0.00500 1.90598 A49 1.94563 0.00793 0.06759 0.00000 0.06609 2.01172 A50 1.94384 0.00888 0.06413 0.00000 0.05982 2.00366 D1 -3.12355 0.00571 0.03590 0.00000 0.03939 -3.08416 D2 1.04670 0.00399 0.01670 0.00000 0.02085 1.06755 D3 -1.02251 0.00492 0.03223 0.00000 0.03568 -0.98683 D4 0.96437 -0.01414 -0.11783 0.00000 -0.12229 0.84209 D5 -1.14856 -0.01587 -0.13704 0.00000 -0.14082 -1.28938 D6 3.06541 -0.01494 -0.12150 0.00000 -0.12599 2.93942 D7 -0.00111 -0.00055 -0.00391 0.00000 -0.00391 -0.00502 D8 -2.20739 -0.02274 -0.19484 0.00000 -0.19347 -2.40086 D9 2.20830 0.02224 0.19298 0.00000 0.19140 2.39970 D10 0.00202 0.00005 0.00205 0.00000 0.00184 0.00385 D11 -1.02381 0.00499 0.02947 0.00000 0.02859 -0.99522 D12 3.13462 0.00199 0.01198 0.00000 0.01125 -3.13731 D13 1.08638 0.00246 0.01888 0.00000 0.01801 1.10439 D14 -3.13464 0.00227 0.01428 0.00000 0.01429 -3.12036 D15 1.02379 -0.00073 -0.00320 0.00000 -0.00305 1.02073 D16 -1.02445 -0.00026 0.00370 0.00000 0.00370 -1.02075 D17 1.05048 0.00437 0.02372 0.00000 0.02430 1.07478 D18 -1.07428 0.00137 0.00624 0.00000 0.00696 -1.06732 D19 -3.12252 0.00184 0.01314 0.00000 0.01372 -3.10880 D20 1.00208 -0.01212 -0.06958 0.00000 -0.06929 0.93279 D21 3.11968 -0.00514 -0.02603 0.00000 -0.02575 3.09393 D22 -1.06788 -0.00367 -0.02132 0.00000 -0.02084 -1.08872 D23 3.11816 -0.00682 -0.04417 0.00000 -0.04440 3.07376 D24 -1.04743 0.00016 -0.00062 0.00000 -0.00086 -1.04829 D25 1.04820 0.00162 0.00409 0.00000 0.00404 1.05224 D26 -1.04972 -0.00374 -0.02033 0.00000 -0.02090 -1.07063 D27 1.06787 0.00324 0.02322 0.00000 0.02264 1.09051 D28 -3.11969 0.00471 0.02793 0.00000 0.02755 -3.09214 D29 1.01868 -0.00604 -0.03753 0.00000 -0.04075 0.97793 D30 -3.07133 0.01371 0.11222 0.00000 0.11641 -2.95492 D31 3.12233 -0.00606 -0.03620 0.00000 -0.03954 3.08279 D32 -0.96767 0.01369 0.11355 0.00000 0.11762 -0.85006 D33 -1.04613 -0.00378 -0.01340 0.00000 -0.01744 -1.06357 D34 1.14705 0.01597 0.13635 0.00000 0.13971 1.28676 D35 -3.14129 0.00548 0.02631 0.00000 0.02646 -3.11484 D36 -0.99773 0.01405 0.08008 0.00000 0.08045 -0.91728 D37 1.07518 -0.00018 -0.00238 0.00000 -0.00318 1.07199 D38 1.02612 0.00031 0.00157 0.00000 0.00203 1.02816 D39 -3.11350 0.00888 0.05534 0.00000 0.05603 -3.05747 D40 -1.04059 -0.00535 -0.02712 0.00000 -0.02761 -1.06820 D41 -1.08965 -0.00298 -0.02320 0.00000 -0.02255 -1.11220 D42 1.05391 0.00559 0.03057 0.00000 0.03145 1.08536 D43 3.12682 -0.00864 -0.05189 0.00000 -0.05219 3.07463 D44 -3.13659 -0.00237 -0.01397 0.00000 -0.01333 3.13326 D45 -1.08783 -0.00266 -0.01992 0.00000 -0.01914 -1.10697 D46 1.02186 -0.00530 -0.03152 0.00000 -0.03075 0.99111 D47 1.07520 -0.00075 -0.00261 0.00000 -0.00325 1.07195 D48 3.12397 -0.00104 -0.00856 0.00000 -0.00907 3.11490 D49 -1.04953 -0.00368 -0.02016 0.00000 -0.02067 -1.07020 D50 -1.02512 0.00056 0.00252 0.00000 0.00238 -1.02274 D51 1.02364 0.00027 -0.00344 0.00000 -0.00343 1.02021 D52 3.13334 -0.00237 -0.01503 0.00000 -0.01504 3.11830 D53 -0.00255 -0.00108 -0.00667 0.00000 -0.00674 -0.00930 D54 -2.11544 -0.00475 -0.03949 0.00000 -0.03951 -2.15495 D55 2.08555 -0.00101 -0.02186 0.00000 -0.01991 2.06565 D56 2.12832 0.00452 0.03844 0.00000 0.03885 2.16716 D57 0.01543 0.00085 0.00563 0.00000 0.00607 0.02150 D58 -2.06676 0.00459 0.02325 0.00000 0.02568 -2.04108 D59 -2.09149 0.00336 0.02893 0.00000 0.02891 -2.06258 D60 2.07881 -0.00030 -0.00388 0.00000 -0.00386 2.07495 D61 -0.00338 0.00343 0.01374 0.00000 0.01574 0.01236 D62 -2.51694 0.00621 0.03150 0.00000 0.03274 -2.48421 D63 1.67649 0.00169 0.00053 0.00000 0.00227 1.67876 D64 -0.42410 0.00012 -0.00469 0.00000 -0.00286 -0.42696 D65 0.00194 0.00031 0.00224 0.00000 0.00228 0.00422 D66 2.11421 0.00170 0.01150 0.00000 0.01135 2.12556 D67 -2.10303 0.00142 0.00705 0.00000 0.00700 -2.09603 D68 -2.11132 -0.00134 -0.00907 0.00000 -0.00887 -2.12019 D69 0.00095 0.00005 0.00020 0.00000 0.00020 0.00115 D70 2.06690 -0.00024 -0.00426 0.00000 -0.00415 2.06275 D71 2.10539 -0.00119 -0.00554 0.00000 -0.00546 2.09993 D72 -2.06552 0.00020 0.00372 0.00000 0.00361 -2.06191 D73 0.00042 -0.00009 -0.00073 0.00000 -0.00074 -0.00032 D74 2.41648 -0.00416 -0.01941 0.00000 -0.01936 2.39711 D75 0.33653 0.00290 0.02095 0.00000 0.02150 0.35804 D76 -1.76099 0.00011 0.00604 0.00000 0.00597 -1.75502 D77 -0.57391 -0.00839 -0.04593 0.00000 -0.04711 -0.62102 D78 -2.74122 0.00112 0.02524 0.00000 0.02307 -2.71815 D79 1.40226 0.00273 0.03160 0.00000 0.02938 1.43164 D80 0.59461 0.00876 0.04899 0.00000 0.05013 0.64474 D81 2.95718 -0.01834 -0.10886 0.00000 -0.11178 2.84539 D82 -1.16720 -0.00161 0.01552 0.00000 0.01512 -1.15209 Item Value Threshold Converged? Maximum Force 0.072645 0.000450 NO RMS Force 0.010214 0.000300 NO Maximum Displacement 0.333999 0.001800 NO RMS Displacement 0.061710 0.001200 NO Predicted change in Energy=-6.423156D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.265492 0.104152 -0.154627 2 6 0 1.095518 0.749115 -0.029122 3 6 0 -0.873474 2.381216 -0.006160 4 6 0 -1.260067 0.927440 -0.146610 5 1 0 -0.467674 -0.774025 0.445416 6 1 0 -2.078273 0.564147 0.460395 7 6 0 0.120563 2.786152 -1.128557 8 1 0 0.434809 3.853704 -1.017483 9 1 0 -1.763435 3.053793 -0.065454 10 1 0 1.920581 -0.000125 -0.100605 11 6 0 -0.138683 2.476434 1.371560 12 1 0 0.192008 3.515804 1.557583 13 1 0 -0.838639 2.217973 2.188592 14 6 0 1.063642 1.475273 1.359070 15 1 0 2.028036 1.986502 1.539647 16 1 0 0.944192 0.733003 2.171014 17 6 0 1.312736 1.805905 -1.162526 18 1 0 2.292685 2.320594 -1.048713 19 8 0 1.282248 1.194125 -2.433393 20 8 0 -0.500589 2.621856 -2.411423 21 6 0 0.452730 2.146062 -3.302653 22 1 0 -0.041853 1.740255 -4.165918 23 1 0 1.270497 2.838151 -3.525218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511316 0.000000 3 C 2.361505 2.557580 0.000000 4 C 1.291141 2.365245 1.510843 0.000000 5 H 1.082647 2.233543 3.213121 1.968086 0.000000 6 H 1.968761 3.216643 2.229564 1.081619 2.094029 7 C 2.879357 2.511736 1.553016 2.514989 3.936785 8 H 3.910765 3.324436 2.214181 3.491997 4.936641 9 H 3.309405 3.672394 1.117097 2.186629 4.073349 10 H 2.189225 1.116780 3.672390 3.313459 2.569207 11 C 2.823658 2.543383 1.564321 2.441665 3.395801 12 H 3.844520 3.314896 2.206317 3.422342 4.480483 13 H 3.207399 3.288885 2.201091 2.701157 3.482575 14 C 2.436770 1.566972 2.537126 2.822556 2.870372 15 H 3.416735 2.204939 3.311205 3.844047 3.878972 16 H 2.695811 2.205393 3.280337 3.204364 2.691132 17 C 2.530341 1.564798 2.539228 2.902258 3.522978 18 H 3.500896 2.223133 3.333940 3.921315 4.407796 19 O 2.962485 2.452228 3.456557 3.429849 3.901716 20 O 3.389282 3.424920 2.445862 2.928691 4.437862 21 C 3.820380 3.616717 3.561036 3.792007 4.839635 22 H 4.337892 4.403300 4.290223 4.277797 5.269471 23 H 4.603792 4.076442 4.145982 4.633526 5.642250 6 7 8 9 10 6 H 0.000000 7 C 3.506701 0.000000 8 H 4.395554 1.118372 0.000000 9 H 2.563977 2.179741 2.525568 0.000000 10 H 4.077249 3.472764 4.230861 4.785355 0.000000 11 C 2.872120 2.532533 2.816611 2.244588 3.541353 12 H 3.882045 2.784394 2.608466 2.582917 4.254328 13 H 2.694160 3.499482 3.817879 2.575765 4.215884 14 C 3.392551 2.965821 3.420581 3.537423 2.245394 15 H 4.477684 3.375975 3.544535 4.253318 2.578500 16 H 3.477072 3.972526 4.490519 4.209406 2.578966 17 C 3.959138 1.543798 2.232773 3.496229 2.181489 18 H 4.946492 2.222889 2.408964 4.237510 2.534385 19 O 4.479284 2.363611 3.129907 4.282720 2.697332 20 O 3.869185 1.434771 2.082184 2.699060 4.251674 21 C 4.803016 2.290576 2.852782 4.026763 4.124780 22 H 5.189703 3.216495 3.821848 4.637137 4.838061 23 H 5.680710 2.658765 2.831688 4.606649 4.495152 11 12 13 14 15 11 C 0.000000 12 H 1.106459 0.000000 13 H 1.106473 1.773350 0.000000 14 C 1.564629 2.227761 2.204174 0.000000 15 H 2.227769 2.389578 2.948310 1.106354 0.000000 16 H 2.202566 2.947212 2.320330 1.106565 1.773303 17 C 2.996301 3.402760 4.003524 2.555350 2.801073 18 H 3.434175 3.554455 4.505093 2.832407 2.623216 19 O 4.259229 4.744124 5.187406 3.809148 4.119358 20 O 3.803037 4.126965 4.630069 4.240058 4.733770 21 C 4.723048 5.056289 5.641505 4.749193 5.094597 22 H 5.587039 5.997144 6.422062 5.640730 6.074418 23 H 5.108333 5.239964 6.122149 5.075086 5.191535 16 17 18 19 20 16 H 0.000000 17 C 3.521283 0.000000 18 H 3.834778 1.112726 0.000000 19 O 4.639772 1.410783 2.051160 0.000000 20 O 5.162741 2.348120 3.122518 2.284165 0.000000 21 C 5.674443 2.331407 2.914814 1.532937 1.389060 22 H 6.491807 3.295388 3.937490 2.247920 2.016411 23 H 6.081545 2.578688 2.728702 1.973586 2.103347 21 22 23 21 C 0.000000 22 H 1.074486 0.000000 23 H 1.094196 1.827057 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.870324 0.600080 1.447342 2 6 0 -0.740876 1.275293 0.101456 3 6 0 -0.727445 -1.281170 0.027064 4 6 0 -0.860199 -0.690518 1.411316 5 1 0 -1.619147 0.975728 2.133108 6 1 0 -1.603937 -1.117311 2.070558 7 6 0 0.548196 -0.736960 -0.671815 8 1 0 0.641275 -1.146826 -1.708204 9 1 0 -0.663191 -2.396012 0.057128 10 1 0 -0.696021 2.387244 0.194995 11 6 0 -1.982709 -0.772218 -0.755485 12 1 0 -1.965759 -1.152425 -1.794429 13 1 0 -2.902976 -1.172063 -0.289103 14 6 0 -1.993124 0.791620 -0.706836 15 1 0 -1.982854 1.235933 -1.719999 16 1 0 -2.919414 1.147082 -0.216814 17 6 0 0.561000 0.806193 -0.629063 18 1 0 0.639065 1.261213 -1.641497 19 8 0 1.709058 1.169340 0.106054 20 8 0 1.712226 -1.114639 0.077157 21 6 0 2.618643 -0.062760 0.039131 22 1 0 3.347201 -0.195685 0.817625 23 1 0 3.036507 0.158151 -0.947709 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1295140 1.1077661 1.0034714 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 386.5206784457 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\2\at3815minendopdtex2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999906 -0.007501 0.002432 0.011199 Ang= -1.57 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.438507487533E-01 A.U. after 13 cycles NFock= 12 Conv=0.67D-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 0.064784692 -0.039473714 0.031548006 2 6 0.016854926 -0.010404021 -0.017012382 3 6 -0.014341435 0.013807056 -0.016858204 4 6 -0.050342021 0.055288794 0.033335079 5 1 0.013083715 -0.028003852 -0.018934099 6 1 -0.030304003 0.007441258 -0.018268786 7 6 -0.000470807 0.013480970 0.020261357 8 1 -0.002523358 -0.004322900 -0.002593988 9 1 0.002898591 -0.001839399 0.002935707 10 1 -0.002651170 0.002381390 0.003060081 11 6 0.008029896 -0.003555209 -0.006270671 12 1 0.000300824 -0.003827151 -0.000781170 13 1 0.001242259 0.001094224 -0.002035777 14 6 -0.004158617 0.007136008 -0.007210212 15 1 -0.003817422 -0.000276907 -0.000678650 16 1 0.000961342 0.001313096 -0.002366819 17 6 0.006586170 -0.003129930 0.028563144 18 1 -0.000724308 -0.002188548 -0.000500981 19 8 -0.017485582 -0.001600598 -0.033544783 20 8 -0.022068354 0.013122583 -0.000146119 21 6 0.038874697 -0.015167159 0.015790276 22 1 -0.001201158 -0.014618431 0.000777952 23 1 -0.003528875 0.013342440 -0.009068962 ------------------------------------------------------------------- Cartesian Forces: Max 0.064784692 RMS 0.018584691 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.097756607 RMS 0.010344501 Search for a local minimum. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00496 0.00705 0.00794 0.01287 0.01356 Eigenvalues --- 0.01943 0.02155 0.02931 0.03297 0.03735 Eigenvalues --- 0.04366 0.04545 0.04595 0.04906 0.05096 Eigenvalues --- 0.05101 0.05204 0.05656 0.06601 0.06746 Eigenvalues --- 0.07428 0.07596 0.07716 0.07767 0.08609 Eigenvalues --- 0.08737 0.08818 0.09355 0.10081 0.10136 Eigenvalues --- 0.10470 0.10692 0.11035 0.12127 0.12763 Eigenvalues --- 0.13691 0.17048 0.18849 0.20666 0.23966 Eigenvalues --- 0.25771 0.27233 0.27400 0.27608 0.29435 Eigenvalues --- 0.29567 0.29859 0.31320 0.31461 0.31462 Eigenvalues --- 0.31548 0.31581 0.31582 0.31582 0.31582 Eigenvalues --- 0.31583 0.36642 0.36774 0.37166 0.37230 Eigenvalues --- 0.38383 0.40342 0.51668 RFO step: Lambda=-6.09639270D-02 EMin= 4.96078393D-03 Quartic linear search produced a step of -0.04093. Iteration 1 RMS(Cart)= 0.05562420 RMS(Int)= 0.00458176 Iteration 2 RMS(Cart)= 0.00459505 RMS(Int)= 0.00152441 Iteration 3 RMS(Cart)= 0.00002983 RMS(Int)= 0.00152399 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00152399 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85597 -0.00140 0.00074 -0.00267 -0.00135 2.85463 R2 2.43990 0.09776 0.01176 0.16492 0.17820 2.61810 R3 2.04591 0.00978 0.00189 0.01208 0.01397 2.05988 R4 2.11041 -0.00375 0.00022 -0.00958 -0.00936 2.10105 R5 2.96115 -0.00297 -0.00207 -0.00044 -0.00283 2.95831 R6 2.95704 -0.00765 -0.00196 -0.01270 -0.01495 2.94209 R7 2.85508 -0.00017 0.00077 0.00124 0.00267 2.85775 R8 2.93477 -0.00559 -0.00135 -0.00826 -0.00973 2.92505 R9 2.11101 -0.00357 0.00020 -0.00909 -0.00889 2.10211 R10 2.95614 -0.00202 -0.00193 0.00183 -0.00041 2.95573 R11 2.04396 0.01017 0.00195 0.01275 0.01470 2.05866 R12 2.11342 -0.00509 0.00007 -0.01192 -0.01184 2.10157 R13 2.91736 0.01516 -0.00103 0.03332 0.03182 2.94918 R14 2.71132 0.00911 -0.00023 0.01831 0.01839 2.72972 R15 2.09090 -0.00364 0.00068 -0.01149 -0.01081 2.08010 R16 2.09093 -0.00254 0.00068 -0.00901 -0.00833 2.08260 R17 2.95672 0.00639 -0.00210 0.01736 0.01433 2.97105 R18 2.09071 -0.00357 0.00069 -0.01136 -0.01067 2.08003 R19 2.09111 -0.00272 0.00068 -0.00939 -0.00871 2.08239 R20 2.10275 -0.00170 -0.00218 0.00651 0.00434 2.10708 R21 2.66599 0.01879 0.00097 0.02843 0.02914 2.69514 R22 2.89683 -0.02002 0.01482 -0.18327 -0.16870 2.72813 R23 2.62494 0.02107 0.00209 0.02823 0.03039 2.65533 R24 2.03048 0.00545 -0.00023 0.01119 0.01096 2.04145 R25 2.06773 0.00765 -0.00123 0.02014 0.01891 2.08664 A1 2.00541 -0.00994 -0.00235 -0.00610 -0.00911 1.99630 A2 2.05817 -0.00025 -0.00381 0.04429 0.03126 2.08943 A3 1.94972 0.01809 -0.00042 0.11084 0.10313 2.05285 A4 1.95378 -0.00558 -0.00098 0.00424 0.00289 1.95667 A5 1.82659 0.00098 0.00207 -0.01925 -0.01677 1.80982 A6 1.93165 0.00849 -0.00076 0.02024 0.01915 1.95080 A7 1.96344 0.00792 -0.00124 0.03674 0.03518 1.99863 A8 1.87987 0.00206 0.00103 -0.00235 -0.00121 1.87866 A9 1.90872 -0.01406 -0.00015 -0.04043 -0.04021 1.86851 A10 1.92569 0.00857 -0.00059 0.02105 0.02016 1.94584 A11 1.95040 -0.00547 -0.00089 0.00392 0.00267 1.95307 A12 1.83447 0.00047 0.00186 -0.02177 -0.01952 1.81495 A13 1.89081 0.00210 0.00073 -0.00198 -0.00122 1.88959 A14 1.89651 -0.01414 0.00018 -0.04093 -0.04030 1.85621 A15 1.96526 0.00828 -0.00128 0.03858 0.03701 2.00227 A16 2.00097 -0.00971 -0.00223 -0.00414 -0.00713 1.99385 A17 1.95198 0.01784 -0.00050 0.11025 0.10219 2.05417 A18 2.05396 0.00013 -0.00370 0.04605 0.03296 2.08692 A19 1.93581 -0.00104 -0.00066 0.00665 0.00582 1.94163 A20 1.92264 0.00549 -0.00012 0.01773 0.01747 1.94010 A21 1.91691 -0.00379 -0.00014 -0.01399 -0.01402 1.90289 A22 1.97284 -0.00249 -0.00130 0.00603 0.00462 1.97747 A23 1.89627 0.00342 -0.00058 0.00979 0.00909 1.90536 A24 1.81516 -0.00177 0.00295 -0.02920 -0.02606 1.78910 A25 1.92371 -0.00164 -0.00036 -0.00466 -0.00495 1.91876 A26 1.91661 -0.00245 -0.00016 -0.00404 -0.00433 1.91228 A27 1.89122 0.00719 0.00072 0.02087 0.02162 1.91284 A28 1.85912 0.00131 0.00045 -0.00108 -0.00066 1.85847 A29 1.95277 -0.00647 -0.00077 -0.01526 -0.01617 1.93659 A30 1.92042 0.00185 0.00010 0.00363 0.00382 1.92424 A31 1.89571 0.00754 0.00060 0.02189 0.02250 1.91822 A32 1.91878 -0.00150 -0.00022 -0.00419 -0.00431 1.91447 A33 1.91918 -0.00294 -0.00023 -0.00592 -0.00632 1.91286 A34 1.95289 -0.00667 -0.00077 -0.01591 -0.01685 1.93604 A35 1.91815 0.00195 0.00016 0.00444 0.00475 1.92290 A36 1.85907 0.00138 0.00045 -0.00101 -0.00058 1.85848 A37 1.88145 0.00716 0.00099 0.02216 0.02326 1.90472 A38 1.93965 -0.00252 -0.00081 -0.00252 -0.00355 1.93610 A39 1.93544 -0.00087 -0.00069 -0.00465 -0.00546 1.92998 A40 1.96507 -0.00284 -0.00154 0.00368 0.00215 1.96722 A41 1.85301 -0.00162 0.00148 -0.01457 -0.01318 1.83983 A42 1.88783 0.00065 0.00062 -0.00483 -0.00408 1.88375 A43 1.82680 0.00119 -0.00224 0.02533 0.02298 1.84978 A44 1.89207 -0.00582 0.00049 -0.01616 -0.01533 1.87674 A45 1.79288 0.00810 -0.00163 0.03382 0.03168 1.82456 A46 2.06024 -0.01550 0.00627 -0.11434 -0.10795 1.95228 A47 1.67468 0.01302 0.00015 0.07680 0.07702 1.75170 A48 1.90598 0.00004 0.00020 -0.00710 -0.00712 1.89886 A49 2.01172 -0.00564 -0.00270 -0.00352 -0.00799 2.00373 A50 2.00366 0.00066 -0.00245 0.01640 0.01526 2.01892 D1 -3.08416 0.00294 -0.00161 0.02405 0.02202 -3.06215 D2 1.06755 -0.00418 -0.00085 -0.01067 -0.01161 1.05595 D3 -0.98683 0.00763 -0.00146 0.03779 0.03585 -0.95099 D4 0.84209 -0.01436 0.00500 -0.20299 -0.19786 0.64422 D5 -1.28938 -0.02149 0.00576 -0.23772 -0.23149 -1.52087 D6 2.93942 -0.00968 0.00516 -0.18926 -0.18403 2.75538 D7 -0.00502 0.00021 0.00016 0.00161 0.00179 -0.00322 D8 -2.40086 -0.00924 0.00792 -0.18752 -0.18459 -2.58545 D9 2.39970 0.00928 -0.00783 0.18919 0.18640 2.58609 D10 0.00385 -0.00016 -0.00008 0.00006 0.00001 0.00387 D11 -0.99522 -0.00731 -0.00117 -0.00651 -0.00852 -1.00373 D12 -3.13731 -0.00299 -0.00046 0.00166 0.00058 -3.13674 D13 1.10439 -0.00204 -0.00074 0.00887 0.00750 1.11189 D14 -3.12036 -0.00561 -0.00058 -0.01992 -0.02090 -3.14126 D15 1.02073 -0.00129 0.00012 -0.01175 -0.01181 1.00892 D16 -1.02075 -0.00034 -0.00015 -0.00454 -0.00488 -1.02563 D17 1.07478 -0.00375 -0.00099 -0.01312 -0.01376 1.06102 D18 -1.06732 0.00057 -0.00028 -0.00495 -0.00467 -1.07199 D19 -3.10880 0.00152 -0.00056 0.00226 0.00226 -3.10654 D20 0.93279 0.00247 0.00284 -0.01941 -0.01653 0.91626 D21 3.09393 0.00217 0.00105 -0.00136 -0.00007 3.09386 D22 -1.08872 0.00073 0.00085 -0.01226 -0.01116 -1.09988 D23 3.07376 0.00219 0.00182 -0.00313 -0.00162 3.07214 D24 -1.04829 0.00189 0.00004 0.01493 0.01485 -1.03344 D25 1.05224 0.00045 -0.00017 0.00403 0.00375 1.05600 D26 -1.07063 0.00465 0.00086 0.01584 0.01630 -1.05433 D27 1.09051 0.00435 -0.00093 0.03389 0.03276 1.12328 D28 -3.09214 0.00291 -0.00113 0.02299 0.02167 -3.07047 D29 0.97793 -0.00812 0.00167 -0.04101 -0.03884 0.93909 D30 -2.95492 0.00939 -0.00476 0.18642 0.18171 -2.77321 D31 3.08279 -0.00325 0.00162 -0.02654 -0.02452 3.05827 D32 -0.85006 0.01426 -0.00481 0.20089 0.19603 -0.65403 D33 -1.06357 0.00401 0.00071 0.00875 0.00950 -1.05407 D34 1.28676 0.02152 -0.00572 0.23617 0.23005 1.51682 D35 -3.11484 -0.00146 -0.00108 0.00018 -0.00124 -3.11608 D36 -0.91728 -0.00139 -0.00329 0.02592 0.02250 -0.89477 D37 1.07199 -0.00259 0.00013 -0.00716 -0.00710 1.06489 D38 1.02816 -0.00146 -0.00008 -0.01665 -0.01673 1.01143 D39 -3.05747 -0.00139 -0.00229 0.00909 0.00701 -3.05045 D40 -1.06820 -0.00259 0.00113 -0.02400 -0.02259 -1.09078 D41 -1.11220 -0.00422 0.00092 -0.03751 -0.03650 -1.14870 D42 1.08536 -0.00415 -0.00129 -0.01177 -0.01276 1.07260 D43 3.07463 -0.00535 0.00214 -0.04486 -0.04236 3.03227 D44 3.13326 0.00285 0.00055 -0.00205 -0.00081 3.13245 D45 -1.10697 0.00202 0.00078 -0.00855 -0.00708 -1.11405 D46 0.99111 0.00721 0.00126 0.00620 0.00836 0.99947 D47 1.07195 -0.00048 0.00013 0.00487 0.00434 1.07629 D48 3.11490 -0.00131 0.00037 -0.00163 -0.00192 3.11298 D49 -1.07020 0.00388 0.00085 0.01312 0.01351 -1.05669 D50 -1.02274 0.00122 -0.00010 0.01069 0.01076 -1.01197 D51 1.02021 0.00039 0.00014 0.00419 0.00450 1.02471 D52 3.11830 0.00558 0.00062 0.01894 0.01993 3.13823 D53 -0.00930 -0.00043 0.00028 -0.00283 -0.00257 -0.01187 D54 -2.15495 -0.00044 0.00162 -0.01764 -0.01621 -2.17116 D55 2.06565 0.00135 0.00081 -0.00466 -0.00424 2.06140 D56 2.16716 0.00060 -0.00159 0.02406 0.02258 2.18975 D57 0.02150 0.00059 -0.00025 0.00925 0.00894 0.03045 D58 -2.04108 0.00238 -0.00105 0.02223 0.02091 -2.02017 D59 -2.06258 0.00236 -0.00118 0.02100 0.01990 -2.04268 D60 2.07495 0.00235 0.00016 0.00619 0.00626 2.08121 D61 0.01236 0.00414 -0.00064 0.01917 0.01823 0.03059 D62 -2.48421 -0.00185 -0.00134 0.00968 0.00777 -2.47643 D63 1.67876 -0.00038 -0.00009 0.00397 0.00362 1.68239 D64 -0.42696 0.00179 0.00012 0.00793 0.00792 -0.41904 D65 0.00422 -0.00023 -0.00009 -0.00105 -0.00116 0.00306 D66 2.12556 -0.00128 -0.00046 -0.00167 -0.00235 2.12321 D67 -2.09603 -0.00246 -0.00029 -0.00999 -0.01051 -2.10654 D68 -2.12019 0.00107 0.00036 0.00039 0.00095 -2.11924 D69 0.00115 0.00003 -0.00001 -0.00023 -0.00025 0.00091 D70 2.06275 -0.00115 0.00017 -0.00855 -0.00840 2.05435 D71 2.09993 0.00230 0.00022 0.00898 0.00940 2.10934 D72 -2.06191 0.00126 -0.00015 0.00836 0.00821 -2.05370 D73 -0.00032 0.00007 0.00003 0.00004 0.00006 -0.00026 D74 2.39711 0.00589 0.00079 0.01222 0.01317 2.41028 D75 0.35804 -0.00125 -0.00088 -0.00335 -0.00409 0.35395 D76 -1.75502 0.00265 -0.00024 0.00302 0.00276 -1.75226 D77 -0.62102 -0.00028 0.00193 -0.00603 -0.00444 -0.62546 D78 -2.71815 0.00247 -0.00094 0.04296 0.04086 -2.67729 D79 1.43164 -0.00027 -0.00120 0.02200 0.02354 1.45518 D80 0.64474 0.00240 -0.00205 0.01377 0.01200 0.65674 D81 2.84539 -0.01114 0.00458 -0.10544 -0.10052 2.74487 D82 -1.15209 -0.01508 -0.00062 -0.09201 -0.09259 -1.24468 Item Value Threshold Converged? Maximum Force 0.097757 0.000450 NO RMS Force 0.010345 0.000300 NO Maximum Displacement 0.298425 0.001800 NO RMS Displacement 0.057001 0.001200 NO Predicted change in Energy=-4.533110D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.241135 0.076759 -0.124295 2 6 0 1.116600 0.732914 -0.035194 3 6 0 -0.904162 2.415318 0.010528 4 6 0 -1.306644 0.962008 -0.102658 5 1 0 -0.394480 -0.909397 0.314075 6 1 0 -2.236193 0.624417 0.354245 7 6 0 0.107849 2.810910 -1.091850 8 1 0 0.421017 3.873051 -0.989091 9 1 0 -1.781362 3.095613 -0.061101 10 1 0 1.944241 -0.002465 -0.137095 11 6 0 -0.128759 2.488376 1.366935 12 1 0 0.221417 3.516769 1.544168 13 1 0 -0.811954 2.243407 2.196263 14 6 0 1.077505 1.480390 1.339744 15 1 0 2.031432 2.004310 1.504320 16 1 0 0.978541 0.747176 2.156389 17 6 0 1.308526 1.815002 -1.137982 18 1 0 2.294565 2.324082 -1.029188 19 8 0 1.260595 1.223240 -2.434740 20 8 0 -0.506394 2.620534 -2.385317 21 6 0 0.479648 2.120644 -3.252639 22 1 0 -0.004090 1.603273 -4.068325 23 1 0 1.255305 2.851174 -3.542372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510604 0.000000 3 C 2.434469 2.629839 0.000000 4 C 1.385439 2.434984 1.512254 0.000000 5 H 1.090040 2.258880 3.377225 2.123174 0.000000 6 H 2.123484 3.377078 2.258268 1.089398 2.397103 7 C 2.921222 2.540112 1.547869 2.529374 4.008697 8 H 3.949450 3.354731 2.209146 3.499250 5.023454 9 H 3.389657 3.739145 1.112391 2.186174 4.254916 10 H 2.186850 1.111825 3.739099 3.391113 2.548666 11 C 2.837656 2.568760 1.564106 2.424235 3.567069 12 H 3.851155 3.323490 2.198221 3.402030 4.635020 13 H 3.225706 3.313654 2.194423 2.678010 3.695550 14 C 2.419174 1.565472 2.562793 2.834327 2.988280 15 H 3.395939 2.196240 3.319346 3.848574 3.973843 16 H 2.671813 2.195973 3.306355 3.220484 2.832586 17 C 2.539784 1.556886 2.564263 2.939151 3.525770 18 H 3.507003 2.215274 3.364697 3.960102 4.414828 19 O 2.984589 2.453360 3.476572 3.478155 3.852713 20 O 3.413704 3.423492 2.437294 2.932855 4.445183 21 C 3.805724 3.561384 3.556687 3.802060 4.760956 22 H 4.235777 4.275467 4.255183 4.223077 5.066689 23 H 4.649728 4.099581 4.180475 4.686594 5.633460 6 7 8 9 10 6 H 0.000000 7 C 3.516600 0.000000 8 H 4.406693 1.112105 0.000000 9 H 2.546801 2.170857 2.513175 0.000000 10 H 4.255634 3.492703 4.250380 4.846028 0.000000 11 C 2.990177 2.491111 2.787550 2.266963 3.572635 12 H 3.977621 2.731250 2.565966 2.601036 4.263775 13 H 2.835951 3.461183 3.784500 2.600327 4.252659 14 C 3.561529 2.936523 3.402834 3.569935 2.265203 15 H 4.630270 3.330297 3.507525 4.263671 2.594030 16 H 3.687453 3.945651 4.469448 4.248468 2.598963 17 C 4.026073 1.560637 2.246198 3.513837 2.170045 18 H 5.032942 2.241128 2.431274 4.259769 2.516222 19 O 4.512710 2.377577 3.133096 4.288758 2.692378 20 O 3.805507 1.444504 2.092448 2.693181 4.235591 21 C 4.756480 2.298632 2.863218 4.030961 4.044656 22 H 5.049709 3.214081 3.848934 4.630725 4.672146 23 H 5.686179 2.706166 2.873937 4.626051 4.495976 11 12 13 14 15 11 C 0.000000 12 H 1.100740 0.000000 13 H 1.102066 1.764804 0.000000 14 C 1.572211 2.218449 2.210401 0.000000 15 H 2.218022 2.359084 2.936119 1.100707 0.000000 16 H 2.209327 2.935761 2.333702 1.101955 1.764698 17 C 2.965439 3.357343 3.974564 2.510869 2.745941 18 H 3.411876 3.513205 4.478895 2.793723 2.567130 19 O 4.240708 4.708702 5.175170 3.787662 4.089066 20 O 3.773522 4.095583 4.607219 4.205323 4.685037 21 C 4.673954 5.002520 5.601235 4.675184 5.005021 22 H 5.508266 5.934004 6.348817 5.516535 5.946306 23 H 5.113565 5.233052 6.129835 5.074024 5.175776 16 17 18 19 20 16 H 0.000000 17 C 3.478796 0.000000 18 H 3.790310 1.115020 0.000000 19 O 4.624355 1.426205 2.063134 0.000000 20 O 5.132406 2.344922 3.126074 2.253247 0.000000 21 C 5.602936 2.291774 2.877333 1.443666 1.405139 22 H 6.359680 3.217871 3.878109 2.100583 2.029691 23 H 6.081059 2.618697 2.770195 1.969021 2.120273 21 22 23 21 C 0.000000 22 H 1.080286 0.000000 23 H 1.104203 1.849313 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.883940 0.659112 1.448807 2 6 0 -0.711679 1.314241 0.098600 3 6 0 -0.741831 -1.314548 0.030671 4 6 0 -0.897692 -0.725843 1.414884 5 1 0 -1.481136 1.151764 2.216164 6 1 0 -1.507071 -1.244397 2.154173 7 6 0 0.519555 -0.766723 -0.679745 8 1 0 0.616049 -1.182105 -1.706840 9 1 0 -0.672690 -2.424472 0.057168 10 1 0 -0.624689 2.419812 0.177967 11 6 0 -1.970265 -0.754345 -0.758980 12 1 0 -1.947576 -1.119846 -1.797018 13 1 0 -2.902024 -1.138011 -0.312688 14 6 0 -1.952926 0.817172 -0.715607 15 1 0 -1.922486 1.238212 -1.732147 16 1 0 -2.876769 1.194668 -0.248367 17 6 0 0.556646 0.792930 -0.638610 18 1 0 0.643393 1.248412 -1.652652 19 8 0 1.734361 1.124921 0.094076 20 8 0 1.687587 -1.127836 0.089601 21 6 0 2.580074 -0.043756 0.038091 22 1 0 3.245294 -0.099884 0.887414 23 1 0 3.066470 0.109729 -0.941259 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0808622 1.1193771 1.0082087 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 386.0099316958 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\2\at3815minendopdtex2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 0.002916 0.000873 0.005353 Ang= 0.71 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.787432040118E-01 A.U. after 13 cycles NFock= 12 Conv=0.70D-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 -0.034644781 0.032245464 0.026382974 2 6 -0.001387705 -0.003036799 -0.011814535 3 6 -0.003062900 -0.003571433 -0.010144432 4 6 0.039046046 -0.028168345 0.025959468 5 1 0.006526226 -0.004336728 -0.019501375 6 1 -0.006125105 0.005854234 -0.019218446 7 6 0.001728111 0.000338089 0.007322867 8 1 -0.001583422 -0.002943073 -0.002995222 9 1 0.001877926 -0.001121823 0.004803506 10 1 -0.001402280 0.001037625 0.005005029 11 6 0.008176958 -0.004804765 -0.004937578 12 1 0.001032453 -0.000621361 0.000288574 13 1 0.000480442 -0.000281072 -0.000138966 14 6 -0.005342523 0.007729976 -0.005417968 15 1 -0.000757776 0.001022709 0.000447754 16 1 -0.000316302 0.000278589 -0.000251602 17 6 0.002924201 0.001380267 0.023868505 18 1 -0.002655953 -0.002284402 -0.001592251 19 8 0.004403401 -0.018164602 -0.003380145 20 8 -0.016857571 0.017030887 0.001584886 21 6 0.019270607 -0.001493431 -0.006405180 22 1 -0.003166191 -0.006826487 -0.002419286 23 1 -0.008163861 0.010736481 -0.007446577 ------------------------------------------------------------------- Cartesian Forces: Max 0.039046046 RMS 0.011858047 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032675571 RMS 0.004771700 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= -3.49D-02 DEPred=-4.53D-02 R= 7.70D-01 TightC=F SS= 1.41D+00 RLast= 6.90D-01 DXNew= 8.4853D-01 2.0701D+00 Trust test= 7.70D-01 RLast= 6.90D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00499 0.00651 0.00786 0.01162 0.01327 Eigenvalues --- 0.01510 0.02109 0.02855 0.03322 0.03716 Eigenvalues --- 0.04287 0.04483 0.04601 0.04807 0.05027 Eigenvalues --- 0.05068 0.05177 0.05632 0.06756 0.06814 Eigenvalues --- 0.07738 0.07781 0.07900 0.07947 0.08564 Eigenvalues --- 0.08847 0.08996 0.09311 0.09937 0.10417 Eigenvalues --- 0.10757 0.11401 0.11912 0.12386 0.13979 Eigenvalues --- 0.15115 0.17044 0.18618 0.20788 0.23791 Eigenvalues --- 0.25824 0.26822 0.27410 0.27657 0.29272 Eigenvalues --- 0.29471 0.29857 0.31216 0.31447 0.31461 Eigenvalues --- 0.31537 0.31576 0.31581 0.31582 0.31582 Eigenvalues --- 0.31582 0.36545 0.36763 0.37024 0.37228 Eigenvalues --- 0.38311 0.40053 0.61739 RFO step: Lambda=-3.33001058D-02 EMin= 4.99441759D-03 Quartic linear search produced a step of 0.24120. Iteration 1 RMS(Cart)= 0.05335784 RMS(Int)= 0.01529360 Iteration 2 RMS(Cart)= 0.01316863 RMS(Int)= 0.00300583 Iteration 3 RMS(Cart)= 0.00036507 RMS(Int)= 0.00297833 Iteration 4 RMS(Cart)= 0.00000084 RMS(Int)= 0.00297833 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85463 -0.00097 -0.00032 -0.00767 -0.00669 2.84793 R2 2.61810 -0.03268 0.04298 -0.11229 -0.06614 2.55196 R3 2.05988 -0.00484 0.00337 -0.01388 -0.01051 2.04937 R4 2.10105 -0.00219 -0.00226 -0.00566 -0.00792 2.09312 R5 2.95831 -0.00424 -0.00068 -0.01297 -0.01429 2.94402 R6 2.94209 -0.00879 -0.00361 -0.02250 -0.02662 2.91547 R7 2.85775 -0.00101 0.00064 -0.00838 -0.00636 2.85138 R8 2.92505 -0.00533 -0.00235 -0.01247 -0.01526 2.90979 R9 2.10211 -0.00248 -0.00215 -0.00654 -0.00868 2.09343 R10 2.95573 -0.00319 -0.00010 -0.00943 -0.01010 2.94563 R11 2.05866 -0.00465 0.00355 -0.01337 -0.00982 2.04884 R12 2.10157 -0.00353 -0.00286 -0.00944 -0.01229 2.08928 R13 2.94918 -0.00074 0.00768 0.00406 0.01018 2.95935 R14 2.72972 0.00736 0.00444 0.01701 0.02174 2.75146 R15 2.08010 -0.00021 -0.00261 0.00040 -0.00221 2.07789 R16 2.08260 -0.00034 -0.00201 -0.00016 -0.00216 2.08044 R17 2.97105 -0.01139 0.00346 -0.03393 -0.03226 2.93879 R18 2.08003 -0.00010 -0.00257 0.00069 -0.00188 2.07815 R19 2.08239 -0.00034 -0.00210 -0.00014 -0.00224 2.08015 R20 2.10708 -0.00355 0.00105 -0.00980 -0.00876 2.09833 R21 2.69514 0.01332 0.00703 0.02626 0.03292 2.72806 R22 2.72813 0.01357 -0.04069 0.11107 0.07047 2.79860 R23 2.65533 0.01529 0.00733 0.03593 0.04342 2.69875 R24 2.04145 0.00651 0.00264 0.01561 0.01826 2.05970 R25 2.08664 0.00332 0.00456 0.00677 0.01133 2.09797 A1 1.99630 0.00278 -0.00220 0.01334 0.00996 2.00626 A2 2.08943 -0.00232 0.00754 0.02601 0.01549 2.10492 A3 2.05285 0.00383 0.02487 0.06772 0.07681 2.12966 A4 1.95667 0.00169 0.00070 0.00915 0.00885 1.96551 A5 1.80982 0.00016 -0.00404 0.01293 0.00974 1.81956 A6 1.95080 -0.00113 0.00462 -0.01250 -0.00729 1.94351 A7 1.99863 -0.00069 0.00849 -0.00601 0.00189 2.00052 A8 1.87866 -0.00081 -0.00029 0.00573 0.00537 1.88403 A9 1.86851 0.00073 -0.00970 -0.01095 -0.02060 1.84791 A10 1.94584 -0.00046 0.00486 -0.00975 -0.00426 1.94159 A11 1.95307 0.00194 0.00064 0.00966 0.00930 1.96237 A12 1.81495 -0.00070 -0.00471 0.00799 0.00425 1.81920 A13 1.88959 -0.00170 -0.00029 -0.00006 -0.00045 1.88914 A14 1.85621 0.00154 -0.00972 -0.00178 -0.01147 1.84475 A15 2.00227 -0.00059 0.00893 -0.00697 0.00138 2.00365 A16 1.99385 0.00317 -0.00172 0.01510 0.01177 2.00561 A17 2.05417 0.00331 0.02465 0.06762 0.07585 2.13002 A18 2.08692 -0.00194 0.00795 0.02845 0.01785 2.10477 A19 1.94163 0.00297 0.00140 0.01343 0.01479 1.95642 A20 1.94010 -0.00459 0.00421 -0.01811 -0.01399 1.92612 A21 1.90289 -0.00306 -0.00338 -0.01566 -0.01866 1.88423 A22 1.97747 0.00140 0.00112 0.00270 0.00358 1.98104 A23 1.90536 -0.00168 0.00219 -0.01644 -0.01439 1.89097 A24 1.78910 0.00483 -0.00628 0.03402 0.02791 1.81701 A25 1.91876 0.00071 -0.00119 0.00669 0.00559 1.92435 A26 1.91228 0.00040 -0.00105 0.00017 -0.00089 1.91139 A27 1.91284 -0.00049 0.00521 0.00087 0.00598 1.91882 A28 1.85847 0.00009 -0.00016 0.00189 0.00168 1.86015 A29 1.93659 0.00084 -0.00390 -0.00159 -0.00569 1.93090 A30 1.92424 -0.00154 0.00092 -0.00799 -0.00685 1.91739 A31 1.91822 -0.00098 0.00543 -0.00209 0.00316 1.92137 A32 1.91447 0.00123 -0.00104 0.00869 0.00772 1.92219 A33 1.91286 0.00015 -0.00152 -0.00068 -0.00216 1.91070 A34 1.93604 0.00081 -0.00406 -0.00163 -0.00581 1.93023 A35 1.92290 -0.00119 0.00115 -0.00622 -0.00488 1.91802 A36 1.85848 0.00002 -0.00014 0.00211 0.00192 1.86040 A37 1.90472 0.00006 0.00561 0.00463 0.00991 1.91462 A38 1.93610 0.00130 -0.00086 0.00878 0.00780 1.94389 A39 1.92998 -0.00175 -0.00132 -0.01325 -0.01437 1.91561 A40 1.96722 0.00083 0.00052 0.00396 0.00430 1.97152 A41 1.83983 0.00035 -0.00318 0.00152 -0.00157 1.83826 A42 1.88375 -0.00093 -0.00098 -0.00675 -0.00761 1.87614 A43 1.84978 -0.00094 0.00554 -0.00130 0.00384 1.85362 A44 1.87674 -0.00225 -0.00370 -0.00214 -0.00606 1.87069 A45 1.82456 -0.00284 0.00764 -0.00457 0.00252 1.82708 A46 1.95228 -0.00342 -0.02604 -0.02159 -0.04803 1.90425 A47 1.75170 0.01502 0.01858 0.10735 0.12654 1.87823 A48 1.89886 0.00029 -0.00172 -0.01224 -0.01472 1.88414 A49 2.00373 -0.00731 -0.00193 -0.04870 -0.05292 1.95082 A50 2.01892 -0.00113 0.00368 -0.01181 -0.00875 2.01017 D1 -3.06215 -0.00040 0.00531 -0.01024 -0.00540 -3.06755 D2 1.05595 -0.00063 -0.00280 -0.01658 -0.01941 1.03654 D3 -0.95099 -0.00105 0.00865 -0.00526 0.00259 -0.94839 D4 0.64422 -0.00932 -0.04773 -0.22119 -0.26775 0.37647 D5 -1.52087 -0.00954 -0.05583 -0.22753 -0.28176 -1.80263 D6 2.75538 -0.00997 -0.04439 -0.21621 -0.25976 2.49562 D7 -0.00322 0.00053 0.00043 0.00571 0.00617 0.00295 D8 -2.58545 -0.00654 -0.04452 -0.19191 -0.24446 -2.82991 D9 2.58609 0.00715 0.04496 0.19818 0.25129 2.83738 D10 0.00387 0.00008 0.00000 0.00057 0.00066 0.00453 D11 -1.00373 0.00312 -0.00205 0.02349 0.02046 -0.98327 D12 -3.13674 0.00195 0.00014 0.02121 0.02058 -3.11616 D13 1.11189 0.00112 0.00181 0.01403 0.01504 1.12693 D14 -3.14126 0.00131 -0.00504 0.00661 0.00140 -3.13985 D15 1.00892 0.00013 -0.00285 0.00433 0.00152 1.01044 D16 -1.02563 -0.00069 -0.00118 -0.00285 -0.00402 -1.02965 D17 1.06102 0.00224 -0.00332 0.01067 0.00773 1.06875 D18 -1.07199 0.00106 -0.00113 0.00838 0.00785 -1.06414 D19 -3.10654 0.00024 0.00054 0.00120 0.00231 -3.10423 D20 0.91626 -0.00207 -0.00399 -0.01373 -0.01662 0.89964 D21 3.09386 -0.00007 -0.00002 0.00062 0.00157 3.09543 D22 -1.09988 -0.00153 -0.00269 -0.01080 -0.01230 -1.11218 D23 3.07214 -0.00124 -0.00039 -0.00637 -0.00653 3.06561 D24 -1.03344 0.00076 0.00358 0.00799 0.01165 -1.02178 D25 1.05600 -0.00070 0.00091 -0.00343 -0.00221 1.05378 D26 -1.05433 -0.00210 0.00393 -0.01666 -0.01317 -1.06750 D27 1.12328 -0.00010 0.00790 -0.00230 0.00501 1.12829 D28 -3.07047 -0.00157 0.00523 -0.01372 -0.00885 -3.07933 D29 0.93909 0.00164 -0.00937 0.00894 0.00034 0.93943 D30 -2.77321 0.01072 0.04383 0.22400 0.26717 -2.50605 D31 3.05827 0.00049 -0.00591 0.00875 0.00329 3.06157 D32 -0.65403 0.00957 0.04728 0.22381 0.27012 -0.38391 D33 -1.05407 0.00043 0.00229 0.01105 0.01330 -1.04077 D34 1.51682 0.00950 0.05549 0.22611 0.28012 1.79694 D35 -3.11608 0.00038 -0.00030 -0.00428 -0.00548 -3.12156 D36 -0.89477 0.00096 0.00543 -0.00437 -0.00023 -0.89500 D37 1.06489 0.00260 -0.00171 0.01796 0.01540 1.08029 D38 1.01143 -0.00059 -0.00403 -0.01000 -0.01409 0.99735 D39 -3.05045 0.00000 0.00169 -0.01009 -0.00883 -3.05928 D40 -1.09078 0.00164 -0.00545 0.01223 0.00680 -1.08399 D41 -1.14870 0.00018 -0.00880 -0.00055 -0.00875 -1.15745 D42 1.07260 0.00077 -0.00308 -0.00064 -0.00349 1.06911 D43 3.03227 0.00241 -0.01022 0.02168 0.01214 3.04440 D44 3.13245 -0.00165 -0.00020 -0.01882 -0.01814 3.11431 D45 -1.11405 -0.00089 -0.00171 -0.01255 -0.01337 -1.12742 D46 0.99947 -0.00284 0.00202 -0.02175 -0.01863 0.98084 D47 1.07629 -0.00148 0.00105 -0.01072 -0.01030 1.06599 D48 3.11298 -0.00072 -0.00046 -0.00445 -0.00553 3.10744 D49 -1.05669 -0.00267 0.00326 -0.01366 -0.01079 -1.06748 D50 -1.01197 -0.00007 0.00260 -0.00523 -0.00262 -1.01460 D51 1.02471 0.00069 0.00109 0.00104 0.00215 1.02686 D52 3.13823 -0.00126 0.00481 -0.00816 -0.00311 3.13512 D53 -0.01187 0.00067 -0.00062 0.01141 0.01086 -0.00101 D54 -2.17116 -0.00163 -0.00391 -0.00606 -0.00977 -2.18094 D55 2.06140 -0.00117 -0.00102 -0.00096 -0.00189 2.05951 D56 2.18975 0.00204 0.00545 0.01688 0.02215 2.21190 D57 0.03045 -0.00026 0.00216 -0.00060 0.00152 0.03197 D58 -2.02017 0.00020 0.00504 0.00451 0.00941 -2.01076 D59 -2.04268 0.00361 0.00480 0.01908 0.02377 -2.01891 D60 2.08121 0.00131 0.00151 0.00161 0.00314 2.08435 D61 0.03059 0.00177 0.00440 0.00671 0.01102 0.04162 D62 -2.47643 0.00188 0.00188 0.01866 0.02083 -2.45560 D63 1.68239 0.00118 0.00087 0.02211 0.02281 1.70520 D64 -0.41904 -0.00224 0.00191 0.00843 0.01058 -0.40846 D65 0.00306 -0.00033 -0.00028 -0.00111 -0.00134 0.00171 D66 2.12321 0.00110 -0.00057 0.00734 0.00663 2.12984 D67 -2.10654 0.00088 -0.00253 0.00507 0.00244 -2.10410 D68 -2.11924 -0.00144 0.00023 -0.00905 -0.00863 -2.12787 D69 0.00091 -0.00002 -0.00006 -0.00060 -0.00065 0.00026 D70 2.05435 -0.00023 -0.00203 -0.00287 -0.00484 2.04951 D71 2.10934 -0.00112 0.00227 -0.00540 -0.00298 2.10635 D72 -2.05370 0.00031 0.00198 0.00305 0.00500 -2.04870 D73 -0.00026 0.00009 0.00001 0.00078 0.00080 0.00054 D74 2.41028 -0.00082 0.00318 -0.02943 -0.02625 2.38403 D75 0.35395 -0.00020 -0.00099 -0.02902 -0.02978 0.32417 D76 -1.75226 -0.00088 0.00067 -0.03102 -0.03008 -1.78234 D77 -0.62546 0.00038 -0.00107 0.04006 0.03898 -0.58649 D78 -2.67729 0.00342 0.00985 0.06813 0.07774 -2.59956 D79 1.45518 -0.00261 0.00568 0.02812 0.03610 1.49128 D80 0.65674 0.00036 0.00289 -0.04024 -0.03730 0.61944 D81 2.74487 -0.00501 -0.02425 -0.07389 -0.09837 2.64650 D82 -1.24468 -0.01262 -0.02233 -0.14358 -0.16399 -1.40867 Item Value Threshold Converged? Maximum Force 0.032676 0.000450 NO RMS Force 0.004772 0.000300 NO Maximum Displacement 0.421462 0.001800 NO RMS Displacement 0.063738 0.001200 NO Predicted change in Energy=-2.492949D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.242093 0.100340 -0.102851 2 6 0 1.120718 0.735361 0.000732 3 6 0 -0.887658 2.420378 0.030563 4 6 0 -1.277347 0.967308 -0.085502 5 1 0 -0.374691 -0.957635 0.095134 6 1 0 -2.290788 0.648779 0.131217 7 6 0 0.121346 2.816511 -1.063033 8 1 0 0.432224 3.874141 -0.978628 9 1 0 -1.760291 3.099105 -0.040517 10 1 0 1.942259 -0.001690 -0.092428 11 6 0 -0.104606 2.500866 1.375956 12 1 0 0.254019 3.526145 1.546980 13 1 0 -0.781690 2.261617 2.210428 14 6 0 1.085477 1.499955 1.357652 15 1 0 2.036842 2.027161 1.519888 16 1 0 0.981081 0.778754 2.182674 17 6 0 1.322751 1.812245 -1.085425 18 1 0 2.308097 2.313247 -0.980316 19 8 0 1.284228 1.200352 -2.392389 20 8 0 -0.521548 2.629632 -2.355985 21 6 0 0.460872 2.091343 -3.241768 22 1 0 -0.055306 1.492257 -3.991861 23 1 0 1.128168 2.881334 -3.645705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507062 0.000000 3 C 2.411874 2.621784 0.000000 4 C 1.350439 2.410799 1.508888 0.000000 5 H 1.084477 2.260840 3.417350 2.133735 0.000000 6 H 2.133712 3.415098 2.262182 1.084200 2.500659 7 C 2.903726 2.541953 1.539793 2.516239 3.978892 8 H 3.932336 3.359333 2.207709 3.488551 5.014992 9 H 3.361757 3.726823 1.107796 2.186280 4.288990 10 H 2.186759 1.107634 3.726926 3.362272 2.513418 11 C 2.822818 2.551405 1.558759 2.421360 3.697930 12 H 3.834607 3.306135 2.196740 3.399666 4.754726 13 H 3.211470 3.291105 2.188205 2.681828 3.873461 14 C 2.419593 1.557908 2.549824 2.819458 3.125026 15 H 3.396979 2.194508 3.305361 3.832025 4.093217 16 H 2.679556 2.186835 3.289178 3.206349 3.034961 17 C 2.518890 1.542801 2.549738 2.911060 3.456482 18 H 3.488606 2.205006 3.353536 3.932894 4.364931 19 O 2.963388 2.443355 3.475091 3.455098 3.687370 20 O 3.398828 3.440846 2.423517 2.913700 4.347188 21 C 3.782995 3.576016 3.554567 3.774503 4.596667 22 H 4.134819 4.230452 4.211190 4.126572 4.775721 23 H 4.707798 4.231048 4.217936 4.703727 5.566880 6 7 8 9 10 6 H 0.000000 7 C 3.455963 0.000000 8 H 4.364574 1.105600 0.000000 9 H 2.512970 2.160083 2.507560 0.000000 10 H 4.288568 3.492858 4.252955 4.829753 0.000000 11 C 3.123939 2.469687 2.778153 2.259554 3.550859 12 H 4.093857 2.708016 2.555690 2.599992 4.240688 13 H 3.033437 3.440774 3.774109 2.593415 4.224406 14 C 3.691586 2.919346 3.394363 3.551134 2.256490 15 H 4.749392 3.311145 3.496958 4.242895 2.593211 16 H 3.864000 3.927621 4.458306 4.223947 2.590182 17 C 3.986418 1.566022 2.248524 3.500427 2.158748 18 H 5.015546 2.245439 2.440347 4.248833 2.506216 19 O 4.410619 2.394045 3.142258 4.290183 2.677262 20 O 3.638703 1.456009 2.087007 2.667636 4.256513 21 C 4.585809 2.321213 2.881144 4.024569 4.061236 22 H 4.765354 3.219144 3.871774 4.593697 4.629009 23 H 5.562257 2.772740 2.929728 4.624717 4.647618 11 12 13 14 15 11 C 0.000000 12 H 1.099572 0.000000 13 H 1.100921 1.764055 0.000000 14 C 1.555138 2.198321 2.189445 0.000000 15 H 2.197934 2.329409 2.911347 1.099711 0.000000 16 H 2.189790 2.912195 2.303696 1.100768 1.764210 17 C 2.927446 3.318010 3.936146 2.474358 2.709939 18 H 3.377626 3.475282 4.441880 2.760859 2.531096 19 O 4.221448 4.689272 5.155601 3.767236 4.068901 20 O 3.757367 4.079016 4.588598 4.201166 4.683025 21 C 4.670209 5.003354 5.594586 4.679159 5.016091 22 H 5.461976 5.908565 6.291894 5.469802 5.919678 23 H 5.184744 5.305082 6.190792 5.190724 5.314005 16 17 18 19 20 16 H 0.000000 17 C 3.444605 0.000000 18 H 3.757678 1.110387 0.000000 19 O 4.604437 1.443625 2.069008 0.000000 20 O 5.126701 2.384090 3.162192 2.303258 0.000000 21 C 5.605182 2.338920 2.928420 1.480954 1.428116 22 H 6.301433 3.232461 3.915240 2.106626 2.046239 23 H 6.197780 2.781340 2.969723 2.102584 2.109099 21 22 23 21 C 0.000000 22 H 1.089947 0.000000 23 H 1.110197 1.857410 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.857964 0.640759 1.450735 2 6 0 -0.733636 1.308180 0.105252 3 6 0 -0.732825 -1.312837 0.041857 4 6 0 -0.859711 -0.709306 1.418952 5 1 0 -1.213306 1.196123 2.311777 6 1 0 -1.220205 -1.303786 2.250894 7 6 0 0.501813 -0.763662 -0.696410 8 1 0 0.597004 -1.181669 -1.715508 9 1 0 -0.657096 -2.417688 0.069806 10 1 0 -0.660848 2.410764 0.181823 11 6 0 -1.967595 -0.761503 -0.733454 12 1 0 -1.957381 -1.122667 -1.771969 13 1 0 -2.891525 -1.147368 -0.275756 14 6 0 -1.967795 0.793132 -0.693906 15 1 0 -1.957943 1.205999 -1.713125 16 1 0 -2.891231 1.155574 -0.216841 17 6 0 0.506322 0.801942 -0.660556 18 1 0 0.572260 1.258142 -1.670750 19 8 0 1.704985 1.163667 0.058065 20 8 0 1.684370 -1.139487 0.065349 21 6 0 2.581887 -0.029333 0.026145 22 1 0 3.185301 -0.052937 0.933514 23 1 0 3.157149 0.001843 -0.922875 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0678371 1.1283111 1.0151670 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 386.1536562302 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\2\at3815minendopdtex2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999957 0.001723 -0.008272 -0.003792 Ang= 1.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.997192792097E-01 A.U. after 13 cycles NFock= 12 Conv=0.67D-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 -0.012114921 0.002938868 0.012199096 2 6 0.000501928 -0.002329989 -0.004593006 3 6 -0.002159799 -0.000643999 -0.002372098 4 6 0.005628599 -0.010904035 0.012038146 5 1 0.004921712 -0.000292366 -0.010787417 6 1 -0.001454486 0.005019364 -0.010822737 7 6 0.002268297 -0.004463610 -0.004082467 8 1 -0.000404433 -0.000642583 -0.002183682 9 1 -0.000651226 -0.000253115 0.004875522 10 1 -0.000130506 -0.001113242 0.004782847 11 6 0.002639327 0.000670451 -0.000712087 12 1 0.000396016 0.001110103 0.000584878 13 1 -0.001118626 0.000250707 0.000952230 14 6 0.000495375 0.003172695 -0.000475596 15 1 0.001044620 0.000620202 0.000724167 16 1 0.000409112 -0.001056582 0.001053978 17 6 -0.001792648 0.004764823 0.000029128 18 1 -0.001519694 -0.000858173 -0.001804112 19 8 -0.009077291 0.013288768 -0.012922209 20 8 0.003513068 0.006353116 0.000222327 21 6 0.012983344 -0.008821487 0.009840589 22 1 -0.000174799 -0.003598527 0.000899543 23 1 -0.004202968 -0.003211389 0.002552958 ------------------------------------------------------------------- Cartesian Forces: Max 0.013288768 RMS 0.005312078 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018815751 RMS 0.002380104 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= -2.10D-02 DEPred=-2.49D-02 R= 8.41D-01 TightC=F SS= 1.41D+00 RLast= 8.21D-01 DXNew= 1.4270D+00 2.4642D+00 Trust test= 8.41D-01 RLast= 8.21D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00489 0.00539 0.00785 0.01162 0.01232 Eigenvalues --- 0.01362 0.02096 0.02819 0.03345 0.03692 Eigenvalues --- 0.04264 0.04465 0.04648 0.04803 0.04962 Eigenvalues --- 0.05062 0.05190 0.05605 0.06432 0.06839 Eigenvalues --- 0.07749 0.07904 0.07958 0.07976 0.08456 Eigenvalues --- 0.08879 0.09025 0.09132 0.09970 0.10026 Eigenvalues --- 0.10769 0.11340 0.12418 0.14240 0.14809 Eigenvalues --- 0.16674 0.18461 0.18654 0.20908 0.24363 Eigenvalues --- 0.25817 0.26663 0.27295 0.27595 0.29419 Eigenvalues --- 0.29819 0.30381 0.31280 0.31445 0.31461 Eigenvalues --- 0.31540 0.31581 0.31582 0.31582 0.31582 Eigenvalues --- 0.31724 0.36640 0.36869 0.37055 0.37517 Eigenvalues --- 0.38516 0.40253 0.59999 RFO step: Lambda=-1.35342827D-02 EMin= 4.88514156D-03 Quartic linear search produced a step of 0.53584. Iteration 1 RMS(Cart)= 0.06372616 RMS(Int)= 0.01743665 Iteration 2 RMS(Cart)= 0.01455402 RMS(Int)= 0.00400159 Iteration 3 RMS(Cart)= 0.00045553 RMS(Int)= 0.00396953 Iteration 4 RMS(Cart)= 0.00000236 RMS(Int)= 0.00396953 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00396953 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84793 0.00304 -0.00359 0.01456 0.01260 2.86053 R2 2.55196 -0.00499 -0.03544 -0.01409 -0.04541 2.50655 R3 2.04937 -0.00229 -0.00563 -0.00910 -0.01474 2.03463 R4 2.09312 0.00024 -0.00424 0.00284 -0.00140 2.09172 R5 2.94402 0.00268 -0.00766 0.01492 0.00616 2.95018 R6 2.91547 0.00302 -0.01426 0.02373 0.00902 2.92449 R7 2.85138 0.00254 -0.00341 0.01095 0.00940 2.86079 R8 2.90979 0.00361 -0.00818 0.02393 0.01545 2.92524 R9 2.09343 0.00005 -0.00465 0.00218 -0.00247 2.09096 R10 2.94563 0.00196 -0.00541 0.01107 0.00472 2.95034 R11 2.04884 -0.00228 -0.00526 -0.00932 -0.01459 2.03426 R12 2.08928 -0.00090 -0.00659 -0.00068 -0.00726 2.08202 R13 2.95935 -0.00646 0.00545 -0.02591 -0.02192 2.93743 R14 2.75146 -0.00312 0.01165 -0.01610 -0.00443 2.74703 R15 2.07789 0.00126 -0.00118 0.00540 0.00422 2.08211 R16 2.08044 0.00136 -0.00116 0.00570 0.00454 2.08497 R17 2.93879 0.00062 -0.01729 0.00539 -0.01491 2.92388 R18 2.07815 0.00131 -0.00101 0.00554 0.00453 2.08268 R19 2.08015 0.00144 -0.00120 0.00610 0.00490 2.08505 R20 2.09833 -0.00191 -0.00469 -0.00235 -0.00704 2.09129 R21 2.72806 0.00042 0.01764 -0.00793 0.00950 2.73756 R22 2.79860 -0.01882 0.03776 -0.16513 -0.12723 2.67136 R23 2.69875 -0.00019 0.02327 -0.01021 0.01349 2.71224 R24 2.05970 0.00144 0.00978 0.00147 0.01126 2.07096 R25 2.09797 -0.00574 0.00607 -0.02146 -0.01539 2.08258 A1 2.00626 -0.00012 0.00534 -0.00309 0.00057 2.00684 A2 2.10492 -0.00297 0.00830 -0.00629 -0.01998 2.08494 A3 2.12966 0.00415 0.04116 0.04042 0.06043 2.19009 A4 1.96551 -0.00039 0.00474 -0.00672 -0.00303 1.96248 A5 1.81956 0.00209 0.00522 0.02525 0.03252 1.85208 A6 1.94351 -0.00149 -0.00390 -0.02129 -0.02503 1.91847 A7 2.00052 -0.00130 0.00101 -0.02686 -0.02699 1.97353 A8 1.88403 0.00107 0.00288 0.01953 0.02273 1.90676 A9 1.84791 -0.00007 -0.01104 0.00939 -0.00157 1.84635 A10 1.94159 -0.00179 -0.00228 -0.02448 -0.02651 1.91508 A11 1.96237 -0.00038 0.00498 -0.00585 -0.00201 1.96036 A12 1.81920 0.00228 0.00228 0.02725 0.03168 1.85088 A13 1.88914 0.00110 -0.00024 0.01913 0.01921 1.90835 A14 1.84475 0.00008 -0.00614 0.01071 0.00463 1.84937 A15 2.00365 -0.00138 0.00074 -0.02752 -0.02796 1.97569 A16 2.00561 0.00020 0.00631 -0.00297 0.00106 2.00667 A17 2.13002 0.00413 0.04064 0.04208 0.06068 2.19070 A18 2.10477 -0.00322 0.00956 -0.00676 -0.02003 2.08473 A19 1.95642 0.00098 0.00792 0.01277 0.02076 1.97718 A20 1.92612 0.00035 -0.00749 0.00059 -0.00757 1.91855 A21 1.88423 0.00026 -0.01000 0.01352 0.00477 1.88900 A22 1.98104 -0.00078 0.00192 -0.00486 -0.00301 1.97804 A23 1.89097 -0.00013 -0.00771 -0.00815 -0.01625 1.87471 A24 1.81701 -0.00078 0.01495 -0.01516 -0.00035 1.81666 A25 1.92435 0.00053 0.00300 0.00360 0.00663 1.93099 A26 1.91139 -0.00008 -0.00048 -0.00273 -0.00319 1.90820 A27 1.91882 -0.00083 0.00320 -0.00595 -0.00283 1.91599 A28 1.86015 -0.00034 0.00090 -0.00363 -0.00275 1.85740 A29 1.93090 0.00044 -0.00305 0.00486 0.00188 1.93278 A30 1.91739 0.00029 -0.00367 0.00395 0.00022 1.91762 A31 1.92137 -0.00085 0.00169 -0.00607 -0.00463 1.91674 A32 1.92219 0.00055 0.00414 0.00435 0.00855 1.93075 A33 1.91070 0.00006 -0.00116 -0.00125 -0.00233 1.90837 A34 1.93023 0.00047 -0.00312 0.00490 0.00192 1.93215 A35 1.91802 0.00016 -0.00261 0.00229 -0.00034 1.91767 A36 1.86040 -0.00037 0.00103 -0.00412 -0.00314 1.85726 A37 1.91462 0.00029 0.00531 -0.00401 0.00086 1.91549 A38 1.94389 0.00075 0.00418 0.01408 0.01816 1.96205 A39 1.91561 0.00039 -0.00770 0.00003 -0.00748 1.90813 A40 1.97152 -0.00021 0.00230 -0.00023 0.00158 1.97310 A41 1.83826 -0.00068 -0.00084 -0.00503 -0.00587 1.83240 A42 1.87614 -0.00062 -0.00408 -0.00600 -0.00953 1.86661 A43 1.85362 0.00160 0.00206 0.02705 0.02772 1.88134 A44 1.87069 -0.00124 -0.00324 0.00446 -0.00100 1.86969 A45 1.82708 0.00252 0.00135 0.03218 0.03270 1.85978 A46 1.90425 -0.00273 -0.02574 -0.01022 -0.03580 1.86845 A47 1.87823 -0.00013 0.06780 -0.03210 0.03634 1.91457 A48 1.88414 0.00081 -0.00789 0.00913 0.00150 1.88564 A49 1.95082 -0.00203 -0.02835 -0.01008 -0.03993 1.91088 A50 2.01017 0.00160 -0.00469 0.01280 0.00759 2.01776 D1 -3.06755 -0.00097 -0.00289 -0.02924 -0.03348 -3.10103 D2 1.03654 -0.00057 -0.01040 -0.00923 -0.02045 1.01609 D3 -0.94839 -0.00095 0.00139 -0.02419 -0.02433 -0.97272 D4 0.37647 -0.00543 -0.14347 -0.14423 -0.28380 0.09267 D5 -1.80263 -0.00503 -0.15098 -0.12421 -0.27077 -2.07340 D6 2.49562 -0.00541 -0.13919 -0.13917 -0.27465 2.22097 D7 0.00295 -0.00003 0.00331 -0.00037 0.00293 0.00588 D8 -2.82991 -0.00325 -0.13099 -0.11193 -0.25541 -3.08532 D9 2.83738 0.00312 0.13465 0.10733 0.25437 3.09175 D10 0.00453 -0.00010 0.00035 -0.00423 -0.00397 0.00056 D11 -0.98327 0.00091 0.01096 0.00900 0.01939 -0.96388 D12 -3.11616 0.00052 0.01103 0.00400 0.01438 -3.10178 D13 1.12693 0.00061 0.00806 0.00721 0.01460 1.14153 D14 -3.13985 0.00068 0.00075 0.01567 0.01680 -3.12306 D15 1.01044 0.00029 0.00081 0.01067 0.01179 1.02223 D16 -1.02965 0.00038 -0.00215 0.01388 0.01200 -1.01765 D17 1.06875 0.00015 0.00414 0.00054 0.00522 1.07397 D18 -1.06414 -0.00024 0.00420 -0.00446 0.00021 -1.06393 D19 -3.10423 -0.00015 0.00124 -0.00125 0.00042 -3.10381 D20 0.89964 0.00073 -0.00890 0.01918 0.01230 0.91195 D21 3.09543 0.00123 0.00084 0.02610 0.02846 3.12389 D22 -1.11218 0.00117 -0.00659 0.02749 0.02305 -1.08913 D23 3.06561 0.00001 -0.00350 0.01026 0.00746 3.07307 D24 -1.02178 0.00050 0.00624 0.01718 0.02362 -0.99817 D25 1.05378 0.00045 -0.00119 0.01856 0.01821 1.07200 D26 -1.06750 -0.00098 -0.00706 -0.00548 -0.01304 -1.08054 D27 1.12829 -0.00049 0.00269 0.00144 0.00312 1.13141 D28 -3.07933 -0.00054 -0.00474 0.00282 -0.00229 -3.08161 D29 0.93943 0.00092 0.00018 0.02466 0.02639 0.96582 D30 -2.50605 0.00549 0.14316 0.14387 0.28317 -2.22288 D31 3.06157 0.00078 0.00177 0.02755 0.03074 3.09230 D32 -0.38391 0.00536 0.14474 0.14675 0.28751 -0.09640 D33 -1.04077 0.00040 0.00713 0.00858 0.01650 -1.02427 D34 1.79694 0.00498 0.15010 0.12778 0.27328 2.07022 D35 -3.12156 -0.00121 -0.00294 -0.03112 -0.03561 3.12602 D36 -0.89500 -0.00121 -0.00012 -0.02716 -0.02944 -0.92444 D37 1.08029 -0.00181 0.00825 -0.03746 -0.03116 1.04913 D38 0.99735 -0.00032 -0.00755 -0.02083 -0.02862 0.96873 D39 -3.05928 -0.00031 -0.00473 -0.01686 -0.02245 -3.08173 D40 -1.08399 -0.00092 0.00364 -0.02716 -0.02417 -1.10816 D41 -1.15745 0.00067 -0.00469 -0.00490 -0.00866 -1.16611 D42 1.06911 0.00067 -0.00187 -0.00094 -0.00249 1.06661 D43 3.04440 0.00007 0.00650 -0.01124 -0.00422 3.04019 D44 3.11431 -0.00056 -0.00972 -0.00453 -0.01344 3.10087 D45 -1.12742 -0.00070 -0.00716 -0.00846 -0.01481 -1.14223 D46 0.98084 -0.00091 -0.00998 -0.00905 -0.01831 0.96253 D47 1.06599 0.00039 -0.00552 0.00619 0.00005 1.06604 D48 3.10744 0.00025 -0.00297 0.00226 -0.00132 3.10612 D49 -1.06748 0.00004 -0.00578 0.00167 -0.00482 -1.07230 D50 -1.01460 -0.00024 -0.00141 -0.00901 -0.01069 -1.02528 D51 1.02686 -0.00038 0.00115 -0.01294 -0.01206 1.01480 D52 3.13512 -0.00059 -0.00167 -0.01353 -0.01556 3.11956 D53 -0.00101 0.00034 0.00582 0.00496 0.01075 0.00974 D54 -2.18094 -0.00071 -0.00524 -0.01024 -0.01503 -2.19596 D55 2.05951 0.00057 -0.00101 0.00021 -0.00079 2.05872 D56 2.21190 0.00133 0.01187 0.01880 0.03009 2.24199 D57 0.03197 0.00028 0.00082 0.00360 0.00431 0.03628 D58 -2.01076 0.00156 0.00504 0.01405 0.01854 -1.99222 D59 -2.01891 0.00030 0.01274 -0.00293 0.00886 -2.01005 D60 2.08435 -0.00076 0.00168 -0.01812 -0.01692 2.06743 D61 0.04162 0.00052 0.00591 -0.00768 -0.00269 0.03893 D62 -2.45560 0.00236 0.01116 0.05709 0.06808 -2.38752 D63 1.70520 0.00110 0.01222 0.03851 0.04986 1.75506 D64 -0.40846 0.00249 0.00567 0.05636 0.06139 -0.34706 D65 0.00171 0.00004 -0.00072 0.00093 0.00023 0.00195 D66 2.12984 0.00048 0.00356 0.00559 0.00917 2.13901 D67 -2.10410 0.00041 0.00131 0.00489 0.00627 -2.09782 D68 -2.12787 -0.00036 -0.00462 -0.00282 -0.00746 -2.13533 D69 0.00026 0.00007 -0.00035 0.00183 0.00148 0.00174 D70 2.04951 0.00000 -0.00260 0.00114 -0.00142 2.04808 D71 2.10635 -0.00039 -0.00160 -0.00372 -0.00536 2.10100 D72 -2.04870 0.00005 0.00268 0.00094 0.00358 -2.04512 D73 0.00054 -0.00002 0.00043 0.00024 0.00068 0.00122 D74 2.38403 -0.00033 -0.01406 -0.02686 -0.04141 2.34262 D75 0.32417 -0.00049 -0.01596 -0.01938 -0.03553 0.28864 D76 -1.78234 0.00042 -0.01612 -0.01342 -0.02958 -1.81192 D77 -0.58649 0.00142 0.02088 0.04743 0.06863 -0.51785 D78 -2.59956 0.00046 0.04165 0.02522 0.06738 -2.53218 D79 1.49128 0.00031 0.01934 0.03690 0.05783 1.54911 D80 0.61944 -0.00135 -0.01999 -0.05520 -0.07573 0.54371 D81 2.64650 -0.00288 -0.05271 -0.04702 -0.10007 2.54642 D82 -1.40867 -0.00166 -0.08787 -0.03079 -0.11701 -1.52567 Item Value Threshold Converged? Maximum Force 0.018816 0.000450 NO RMS Force 0.002380 0.000300 NO Maximum Displacement 0.539843 0.001800 NO RMS Displacement 0.075710 0.001200 NO Predicted change in Energy=-1.042119D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.248967 0.122601 -0.123970 2 6 0 1.119132 0.753551 0.022925 3 6 0 -0.875358 2.428512 0.068744 4 6 0 -1.264867 0.974988 -0.096574 5 1 0 -0.333622 -0.948680 -0.190538 6 1 0 -2.306837 0.707607 -0.136796 7 6 0 0.125143 2.830872 -1.041800 8 1 0 0.436696 3.886177 -0.985821 9 1 0 -1.750725 3.104506 0.035819 10 1 0 1.936749 0.010682 -0.046782 11 6 0 -0.083203 2.513026 1.411452 12 1 0 0.275102 3.540053 1.586959 13 1 0 -0.758399 2.270722 2.249734 14 6 0 1.100396 1.516858 1.384637 15 1 0 2.055415 2.041965 1.548482 16 1 0 0.998356 0.790819 2.209171 17 6 0 1.319775 1.836600 -1.064149 18 1 0 2.302786 2.338481 -0.983489 19 8 0 1.267709 1.217725 -2.372919 20 8 0 -0.521577 2.635907 -2.329001 21 6 0 0.439939 2.015613 -3.195421 22 1 0 -0.096963 1.335934 -3.866820 23 1 0 1.045387 2.792986 -3.689026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513728 0.000000 3 C 2.397234 2.604915 0.000000 4 C 1.326411 2.397242 1.513862 0.000000 5 H 1.076680 2.248033 3.430179 2.139286 0.000000 6 H 2.139445 3.429999 2.247864 1.076482 2.576772 7 C 2.883939 2.537108 1.547968 2.503975 3.901298 8 H 3.921406 3.361046 2.226742 3.487276 4.960010 9 H 3.342539 3.709883 1.106489 2.188249 4.299736 10 H 2.189940 1.106893 3.710417 3.344056 2.468932 11 C 2.845897 2.543495 1.561255 2.456834 3.822629 12 H 3.857578 3.305024 2.205462 3.432980 4.866083 13 H 3.241669 3.284145 2.189816 2.727746 4.062008 14 C 2.457770 1.561169 2.542891 2.842900 3.258291 15 H 3.433836 2.205438 3.305824 3.856024 4.204241 16 H 2.728714 2.189897 3.282418 3.236133 3.249404 17 C 2.506528 1.547573 2.540160 2.891185 3.354803 18 H 3.487168 2.219438 3.349014 3.920953 4.287755 19 O 2.925299 2.444913 3.467053 3.413884 3.467039 20 O 3.354577 3.430269 2.432561 2.880080 4.178231 21 C 3.673132 3.523046 3.543341 3.686749 4.291241 22 H 3.937538 4.116816 4.157919 3.963462 4.334803 23 H 4.638526 4.235954 4.235910 4.641993 5.304822 6 7 8 9 10 6 H 0.000000 7 C 3.352883 0.000000 8 H 4.283822 1.101756 0.000000 9 H 2.466614 2.180601 2.537630 0.000000 10 H 4.301376 3.496491 4.260448 4.814149 0.000000 11 C 3.255942 2.482515 2.811184 2.241170 3.531060 12 H 4.202439 2.726866 2.600982 2.588380 4.229261 13 H 3.246000 3.453782 3.808774 2.565409 4.200666 14 C 3.818231 2.926662 3.416613 3.531123 2.239870 15 H 4.863118 3.325340 3.527614 4.231293 2.585549 16 H 4.053984 3.936132 4.483824 4.199292 2.564863 17 C 3.909850 1.554420 2.233099 3.499355 2.179374 18 H 4.962385 2.233377 2.424388 4.249321 2.535755 19 O 4.247099 2.383186 3.120137 4.298011 2.704715 20 O 3.422172 1.453666 2.070168 2.706059 4.259542 21 C 4.314029 2.324183 2.895057 4.052852 4.021706 22 H 4.380801 3.203889 3.884416 4.592751 4.526032 23 H 5.310796 2.802871 2.978739 4.667949 4.669227 11 12 13 14 15 11 C 0.000000 12 H 1.101803 0.000000 13 H 1.103321 1.765955 0.000000 14 C 1.547248 2.194394 2.184450 0.000000 15 H 2.194166 2.327072 2.908888 1.102108 0.000000 16 H 2.184519 2.910074 2.297378 1.103359 1.766140 17 C 2.924807 3.319859 3.935618 2.479297 2.721981 18 H 3.385137 3.487474 4.452996 2.780077 2.561248 19 O 4.221875 4.696712 5.155854 3.773156 4.083778 20 O 3.768057 4.097184 4.599375 4.204067 4.693456 21 C 4.663087 5.022176 5.581291 4.654234 5.011494 22 H 5.407947 5.894088 6.222825 5.389268 5.869984 23 H 5.231344 5.384000 6.228585 5.231977 5.386620 16 17 18 19 20 16 H 0.000000 17 C 3.451317 0.000000 18 H 3.780195 1.106662 0.000000 19 O 4.609810 1.448653 2.063491 0.000000 20 O 5.129283 2.372619 3.142593 2.283575 0.000000 21 C 5.569701 2.312678 2.909826 1.413625 1.435257 22 H 6.197946 3.180060 3.882975 2.026831 2.057940 23 H 6.228933 2.807123 3.017872 2.064705 2.080798 21 22 23 21 C 0.000000 22 H 1.095903 0.000000 23 H 1.102053 1.859994 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.770436 0.628781 1.473780 2 6 0 -0.730401 1.301261 0.118221 3 6 0 -0.758089 -1.302715 0.053956 4 6 0 -0.788642 -0.697102 1.441067 5 1 0 -0.830610 1.232888 2.362978 6 1 0 -0.866422 -1.342836 2.298849 7 6 0 0.470700 -0.769576 -0.721962 8 1 0 0.558729 -1.186598 -1.737939 9 1 0 -0.724290 -2.408408 0.078818 10 1 0 -0.674869 2.404083 0.195106 11 6 0 -2.011451 -0.742288 -0.689362 12 1 0 -2.040976 -1.105577 -1.729131 13 1 0 -2.925418 -1.120683 -0.200690 14 6 0 -1.995636 0.804368 -0.649586 15 1 0 -2.018992 1.220634 -1.669792 16 1 0 -2.901337 1.175781 -0.140510 17 6 0 0.483234 0.784487 -0.691109 18 1 0 0.542033 1.237422 -1.699124 19 8 0 1.706106 1.135617 0.001630 20 8 0 1.669105 -1.147647 0.008813 21 6 0 2.539317 -0.006298 0.012923 22 1 0 3.083385 0.002210 0.964197 23 1 0 3.165499 -0.018185 -0.893871 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0740274 1.1366660 1.0285732 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 387.0601808385 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\2\at3815minendopdtex2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999886 0.000039 -0.014868 0.002441 Ang= 1.73 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.108402372950 A.U. after 12 cycles NFock= 11 Conv=0.86D-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 0.013848649 -0.012491030 0.000766533 2 6 0.002219680 0.000366675 0.001753600 3 6 0.001045372 0.002405313 0.002655114 4 6 -0.014456068 0.011288319 0.000976467 5 1 0.001743317 -0.001798409 -0.002149218 6 1 -0.002228186 0.001401713 -0.002104650 7 6 -0.003514039 -0.002932878 -0.001949613 8 1 -0.001147797 0.001393922 0.000115378 9 1 -0.000371457 -0.000011108 0.002540498 10 1 -0.000185445 -0.000579946 0.002491823 11 6 -0.000958818 0.000920368 -0.002397999 12 1 -0.000391881 0.000191781 -0.000301408 13 1 -0.000812828 0.000488332 0.000009294 14 6 0.001001557 -0.000591289 -0.002173926 15 1 0.000170003 -0.000426689 -0.000267554 16 1 0.000602209 -0.000717952 -0.000065271 17 6 0.002698137 0.000130483 0.003567559 18 1 0.000307778 -0.001299266 -0.000492315 19 8 0.012347423 -0.008483394 0.009511081 20 8 -0.001578959 0.006170600 0.001557476 21 6 -0.007273126 0.004258129 -0.011345091 22 1 -0.002353529 -0.000055576 -0.001603050 23 1 -0.000711992 0.000371903 -0.001094731 ------------------------------------------------------------------- Cartesian Forces: Max 0.014456068 RMS 0.004467012 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019288660 RMS 0.002414269 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= -8.68D-03 DEPred=-1.04D-02 R= 8.33D-01 TightC=F SS= 1.41D+00 RLast= 8.44D-01 DXNew= 2.4000D+00 2.5324D+00 Trust test= 8.33D-01 RLast= 8.44D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00444 0.00508 0.00782 0.01046 0.01113 Eigenvalues --- 0.01181 0.02097 0.02772 0.03337 0.03670 Eigenvalues --- 0.04207 0.04489 0.04659 0.04842 0.04969 Eigenvalues --- 0.05064 0.05202 0.05671 0.06439 0.06916 Eigenvalues --- 0.07727 0.07870 0.07944 0.07953 0.08535 Eigenvalues --- 0.08866 0.08996 0.09183 0.09871 0.10094 Eigenvalues --- 0.10829 0.11492 0.12357 0.15061 0.15912 Eigenvalues --- 0.16489 0.18509 0.20484 0.22055 0.25160 Eigenvalues --- 0.26266 0.26761 0.27205 0.27572 0.29423 Eigenvalues --- 0.29894 0.30758 0.31415 0.31447 0.31462 Eigenvalues --- 0.31547 0.31581 0.31582 0.31582 0.31583 Eigenvalues --- 0.32102 0.36572 0.36983 0.37147 0.37785 Eigenvalues --- 0.39195 0.41863 0.62747 RFO step: Lambda=-4.37119914D-03 EMin= 4.44352949D-03 Quartic linear search produced a step of 0.01712. Iteration 1 RMS(Cart)= 0.03781905 RMS(Int)= 0.00119795 Iteration 2 RMS(Cart)= 0.00127690 RMS(Int)= 0.00036905 Iteration 3 RMS(Cart)= 0.00000168 RMS(Int)= 0.00036905 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00036905 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86053 0.00013 0.00022 0.00625 0.00674 2.86728 R2 2.50655 0.01929 -0.00078 0.03207 0.03174 2.53830 R3 2.03463 0.00179 -0.00025 0.00179 0.00154 2.03617 R4 2.09172 0.00010 -0.00002 0.00207 0.00204 2.09377 R5 2.95018 -0.00179 0.00011 -0.00537 -0.00534 2.94484 R6 2.92449 0.00068 0.00015 0.00973 0.00992 2.93441 R7 2.86079 0.00039 0.00016 0.00564 0.00590 2.86669 R8 2.92524 0.00091 0.00026 0.00880 0.00894 2.93418 R9 2.09096 0.00021 -0.00004 0.00217 0.00213 2.09309 R10 2.95034 -0.00178 0.00008 -0.00609 -0.00615 2.94419 R11 2.03426 0.00189 -0.00025 0.00204 0.00179 2.03604 R12 2.08202 0.00102 -0.00012 0.00394 0.00381 2.08583 R13 2.93743 0.00598 -0.00038 0.00848 0.00795 2.94538 R14 2.74703 0.00105 -0.00008 -0.00396 -0.00405 2.74298 R15 2.08211 0.00000 0.00007 0.00303 0.00310 2.08521 R16 2.08497 0.00040 0.00008 0.00405 0.00413 2.08911 R17 2.92388 0.00415 -0.00026 0.00496 0.00439 2.92827 R18 2.08268 -0.00010 0.00008 0.00277 0.00284 2.08553 R19 2.08505 0.00037 0.00008 0.00411 0.00419 2.08924 R20 2.09129 -0.00035 -0.00012 -0.00413 -0.00425 2.08703 R21 2.73756 0.00166 0.00016 0.00004 0.00021 2.73777 R22 2.67136 0.01749 -0.00218 0.07518 0.07311 2.74448 R23 2.71224 0.00405 0.00023 0.00507 0.00522 2.71746 R24 2.07096 0.00217 0.00019 0.00438 0.00458 2.07553 R25 2.08258 0.00036 -0.00026 -0.00837 -0.00863 2.07395 A1 2.00684 -0.00179 0.00001 -0.00452 -0.00481 2.00203 A2 2.08494 -0.00086 -0.00034 -0.00987 -0.01189 2.07305 A3 2.19009 0.00265 0.00103 0.01829 0.01759 2.20768 A4 1.96248 -0.00110 -0.00005 -0.00597 -0.00595 1.95653 A5 1.85208 0.00161 0.00056 0.01774 0.01855 1.87063 A6 1.91847 -0.00045 -0.00043 -0.01810 -0.01864 1.89984 A7 1.97353 -0.00003 -0.00046 -0.01862 -0.01925 1.95428 A8 1.90676 0.00143 0.00039 0.02094 0.02144 1.92820 A9 1.84635 -0.00153 -0.00003 0.00363 0.00370 1.85004 A10 1.91508 -0.00036 -0.00045 -0.02129 -0.02204 1.89304 A11 1.96036 -0.00084 -0.00003 -0.00340 -0.00327 1.95709 A12 1.85088 0.00138 0.00054 0.02089 0.02174 1.87262 A13 1.90835 0.00098 0.00033 0.01831 0.01881 1.92716 A14 1.84937 -0.00102 0.00008 0.00607 0.00628 1.85565 A15 1.97569 -0.00017 -0.00048 -0.02094 -0.02161 1.95409 A16 2.00667 -0.00176 0.00002 -0.00487 -0.00508 2.00159 A17 2.19070 0.00259 0.00104 0.01855 0.01817 2.20887 A18 2.08473 -0.00083 -0.00034 -0.01060 -0.01231 2.07242 A19 1.97718 -0.00051 0.00036 -0.00494 -0.00454 1.97264 A20 1.91855 0.00010 -0.00013 -0.00217 -0.00234 1.91621 A21 1.88900 -0.00034 0.00008 0.00256 0.00271 1.89171 A22 1.97804 -0.00058 -0.00005 -0.00032 -0.00046 1.97758 A23 1.87471 -0.00086 -0.00028 -0.01306 -0.01322 1.86150 A24 1.81666 0.00241 -0.00001 0.01993 0.01968 1.83634 A25 1.93099 -0.00079 0.00011 -0.00461 -0.00448 1.92651 A26 1.90820 -0.00082 -0.00005 -0.00583 -0.00587 1.90233 A27 1.91599 0.00148 -0.00005 0.00314 0.00299 1.91897 A28 1.85740 0.00016 -0.00005 -0.00323 -0.00334 1.85406 A29 1.93278 -0.00041 0.00003 0.00344 0.00355 1.93633 A30 1.91762 0.00034 0.00000 0.00686 0.00686 1.92448 A31 1.91674 0.00117 -0.00008 0.00104 0.00092 1.91767 A32 1.93075 -0.00063 0.00015 -0.00383 -0.00368 1.92707 A33 1.90837 -0.00080 -0.00004 -0.00479 -0.00483 1.90354 A34 1.93215 -0.00038 0.00003 0.00377 0.00386 1.93601 A35 1.91767 0.00050 -0.00001 0.00707 0.00704 1.92471 A36 1.85726 0.00010 -0.00005 -0.00340 -0.00350 1.85376 A37 1.91549 0.00127 0.00001 0.00138 0.00121 1.91670 A38 1.96205 -0.00045 0.00031 0.00404 0.00436 1.96641 A39 1.90813 -0.00112 -0.00013 -0.00835 -0.00803 1.90010 A40 1.97310 -0.00058 0.00003 0.00523 0.00530 1.97840 A41 1.83240 0.00042 -0.00010 0.00240 0.00202 1.83441 A42 1.86661 0.00045 -0.00016 -0.00562 -0.00589 1.86071 A43 1.88134 -0.00108 0.00047 0.00547 0.00501 1.88635 A44 1.86969 0.00131 -0.00002 0.01659 0.01558 1.88526 A45 1.85978 -0.00192 0.00056 0.00113 0.00061 1.86040 A46 1.86845 0.00306 -0.00061 0.02688 0.02632 1.89477 A47 1.91457 0.00042 0.00062 -0.01930 -0.01830 1.89627 A48 1.88564 -0.00016 0.00003 -0.00171 -0.00160 1.88404 A49 1.91088 -0.00076 -0.00068 -0.00640 -0.00690 1.90399 A50 2.01776 -0.00072 0.00013 0.00025 0.00041 2.01817 D1 -3.10103 -0.00123 -0.00057 -0.02266 -0.02337 -3.12440 D2 1.01609 -0.00162 -0.00035 -0.00793 -0.00833 1.00775 D3 -0.97272 -0.00047 -0.00042 -0.01284 -0.01323 -0.98596 D4 0.09267 -0.00130 -0.00486 -0.10037 -0.10481 -0.01214 D5 -2.07340 -0.00169 -0.00464 -0.08564 -0.08977 -2.16317 D6 2.22097 -0.00055 -0.00470 -0.09055 -0.09467 2.12630 D7 0.00588 0.00009 0.00005 -0.00714 -0.00710 -0.00123 D8 -3.08532 0.00020 -0.00437 -0.07872 -0.08437 3.11350 D9 3.09175 0.00003 0.00436 0.07494 0.08060 -3.11084 D10 0.00056 0.00014 -0.00007 0.00336 0.00333 0.00388 D11 -0.96388 -0.00044 0.00033 0.00592 0.00629 -0.95759 D12 -3.10178 -0.00033 0.00025 0.00302 0.00326 -3.09852 D13 1.14153 0.00040 0.00025 0.01227 0.01249 1.15402 D14 -3.12306 -0.00017 0.00029 0.01268 0.01305 -3.11001 D15 1.02223 -0.00006 0.00020 0.00978 0.01002 1.03225 D16 -1.01765 0.00067 0.00021 0.01904 0.01925 -0.99840 D17 1.07397 -0.00092 0.00009 -0.00480 -0.00460 1.06937 D18 -1.06393 -0.00081 0.00000 -0.00770 -0.00764 -1.07156 D19 -3.10381 -0.00008 0.00001 0.00156 0.00160 -3.10221 D20 0.91195 0.00162 0.00021 0.01542 0.01572 0.92767 D21 3.12389 0.00150 0.00049 0.02646 0.02705 -3.13225 D22 -1.08913 0.00105 0.00039 0.01643 0.01710 -1.07202 D23 3.07307 0.00090 0.00013 0.00996 0.01003 3.08310 D24 -0.99817 0.00078 0.00040 0.02100 0.02135 -0.97681 D25 1.07200 0.00033 0.00031 0.01098 0.01141 1.08341 D26 -1.08054 0.00076 -0.00022 0.00141 0.00111 -1.07943 D27 1.13141 0.00064 0.00005 0.01245 0.01243 1.14384 D28 -3.08161 0.00019 -0.00004 0.00243 0.00249 -3.07912 D29 0.96582 0.00104 0.00045 0.02728 0.02762 0.99344 D30 -2.22288 0.00104 0.00485 0.09508 0.09934 -2.12354 D31 3.09230 0.00146 0.00053 0.03330 0.03390 3.12620 D32 -0.09640 0.00147 0.00492 0.10110 0.10562 0.00922 D33 -1.02427 0.00168 0.00028 0.01945 0.01980 -1.00447 D34 2.07022 0.00168 0.00468 0.08725 0.09152 2.16174 D35 3.12602 -0.00144 -0.00061 -0.01985 -0.02045 3.10557 D36 -0.92444 -0.00254 -0.00050 -0.02600 -0.02656 -0.95101 D37 1.04913 0.00018 -0.00053 -0.00221 -0.00302 1.04611 D38 0.96873 -0.00080 -0.00049 -0.01371 -0.01407 0.95466 D39 -3.08173 -0.00191 -0.00038 -0.01986 -0.02018 -3.10191 D40 -1.10816 0.00081 -0.00041 0.00393 0.00336 -1.10479 D41 -1.16611 -0.00054 -0.00015 -0.00248 -0.00251 -1.16861 D42 1.06661 -0.00164 -0.00004 -0.00863 -0.00862 1.05800 D43 3.04019 0.00108 -0.00007 0.01516 0.01492 3.05511 D44 3.10087 0.00035 -0.00023 -0.00639 -0.00668 3.09419 D45 -1.14223 -0.00042 -0.00025 -0.01652 -0.01679 -1.15902 D46 0.96253 0.00040 -0.00031 -0.00977 -0.01018 0.95235 D47 1.06604 0.00059 0.00000 0.00536 0.00534 1.07138 D48 3.10612 -0.00018 -0.00002 -0.00477 -0.00476 3.10136 D49 -1.07230 0.00064 -0.00008 0.00198 0.00185 -1.07046 D50 -1.02528 0.00016 -0.00018 -0.00912 -0.00935 -1.03463 D51 1.01480 -0.00061 -0.00021 -0.01924 -0.01945 0.99535 D52 3.11956 0.00021 -0.00027 -0.01250 -0.01284 3.10672 D53 0.00974 0.00059 0.00018 0.00500 0.00523 0.01497 D54 -2.19596 0.00062 -0.00026 -0.00542 -0.00562 -2.20159 D55 2.05872 0.00013 -0.00001 -0.00278 -0.00248 2.05624 D56 2.24199 -0.00048 0.00052 -0.00371 -0.00316 2.23883 D57 0.03628 -0.00045 0.00007 -0.01413 -0.01401 0.02227 D58 -1.99222 -0.00094 0.00032 -0.01150 -0.01087 -2.00309 D59 -2.01005 -0.00033 0.00015 -0.00741 -0.00726 -2.01730 D60 2.06743 -0.00029 -0.00029 -0.01783 -0.01811 2.04932 D61 0.03893 -0.00079 -0.00005 -0.01520 -0.01496 0.02397 D62 -2.38752 -0.00070 0.00117 0.03910 0.04095 -2.34657 D63 1.75506 0.00062 0.00085 0.05129 0.05257 1.80763 D64 -0.34706 0.00046 0.00105 0.04767 0.04947 -0.29759 D65 0.00195 -0.00004 0.00000 0.00151 0.00150 0.00345 D66 2.13901 -0.00030 0.00016 -0.00010 0.00008 2.13909 D67 -2.09782 -0.00010 0.00011 0.00232 0.00246 -2.09537 D68 -2.13533 0.00024 -0.00013 0.00290 0.00275 -2.13258 D69 0.00174 -0.00002 0.00003 0.00129 0.00132 0.00306 D70 2.04808 0.00017 -0.00002 0.00371 0.00370 2.05179 D71 2.10100 0.00009 -0.00009 0.00059 0.00046 2.10146 D72 -2.04512 -0.00017 0.00006 -0.00101 -0.00096 -2.04609 D73 0.00122 0.00002 0.00001 0.00141 0.00142 0.00264 D74 2.34262 0.00020 -0.00071 -0.03370 -0.03465 2.30797 D75 0.28864 -0.00095 -0.00061 -0.03254 -0.03323 0.25540 D76 -1.81192 -0.00071 -0.00051 -0.03705 -0.03749 -1.84941 D77 -0.51785 0.00214 0.00118 0.06814 0.06924 -0.44862 D78 -2.53218 0.00179 0.00115 0.05680 0.05800 -2.47418 D79 1.54911 0.00037 0.00099 0.05092 0.05189 1.60101 D80 0.54371 -0.00245 -0.00130 -0.07839 -0.07932 0.46439 D81 2.54642 0.00005 -0.00171 -0.04760 -0.04931 2.49712 D82 -1.52567 -0.00146 -0.00200 -0.05273 -0.05445 -1.58012 Item Value Threshold Converged? Maximum Force 0.019289 0.000450 NO RMS Force 0.002414 0.000300 NO Maximum Displacement 0.237217 0.001800 NO RMS Displacement 0.037978 0.001200 NO Predicted change in Energy=-2.468614D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.231929 0.121699 -0.142134 2 6 0 1.132702 0.758120 0.044792 3 6 0 -0.867932 2.435318 0.081328 4 6 0 -1.261101 0.984654 -0.124198 5 1 0 -0.290653 -0.942425 -0.300841 6 1 0 -2.302337 0.744658 -0.262326 7 6 0 0.133993 2.836148 -1.035078 8 1 0 0.443364 3.894140 -0.977984 9 1 0 -1.745755 3.110726 0.073436 10 1 0 1.949996 0.011069 0.005408 11 6 0 -0.082410 2.516450 1.424361 12 1 0 0.271570 3.546562 1.600884 13 1 0 -0.768842 2.278563 2.257647 14 6 0 1.103349 1.519079 1.404392 15 1 0 2.060638 2.041406 1.573907 16 1 0 1.001701 0.786477 2.226137 17 6 0 1.334663 1.842400 -1.048281 18 1 0 2.317081 2.341759 -0.976054 19 8 0 1.286538 1.209458 -2.350580 20 8 0 -0.518555 2.662257 -2.319937 21 6 0 0.399450 1.987469 -3.197335 22 1 0 -0.178751 1.296831 -3.825842 23 1 0 0.995287 2.734687 -3.736888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517297 0.000000 3 C 2.409827 2.610912 0.000000 4 C 1.343208 2.410429 1.516987 0.000000 5 H 1.077496 2.244383 3.447963 2.164857 0.000000 6 H 2.165436 3.448767 2.243645 1.077427 2.625758 7 C 2.880882 2.545926 1.552701 2.490787 3.872602 8 H 3.922496 3.369848 2.229305 3.478399 4.938589 9 H 3.357443 3.717672 1.107615 2.189551 4.322666 10 H 2.189704 1.107974 3.717992 3.357947 2.454272 11 C 2.865500 2.543901 1.558000 2.476640 3.870853 12 H 3.875733 3.307322 2.200541 3.447951 4.907510 13 H 3.270976 3.290037 2.184206 2.754942 4.141170 14 C 2.475355 1.558343 2.544788 2.865803 3.303039 15 H 3.447598 2.201382 3.310511 3.877401 4.236331 16 H 2.751814 2.185459 3.288527 3.268581 3.323386 17 C 2.497223 1.552823 2.545387 2.885766 3.309920 18 H 3.481601 2.225487 3.357249 3.920559 4.247594 19 O 2.892439 2.442372 3.472557 3.390838 3.364457 20 O 3.358484 3.456057 2.437138 2.861293 4.137925 21 C 3.635105 3.544057 3.543509 3.634177 4.177344 22 H 3.866972 4.122126 4.127602 3.869251 4.177610 23 H 4.610425 4.269286 4.259106 4.604935 5.194345 6 7 8 9 10 6 H 0.000000 7 C 3.302602 0.000000 8 H 4.239136 1.103774 0.000000 9 H 2.453731 2.199465 2.551757 0.000000 10 H 4.323444 3.515900 4.279631 4.824010 0.000000 11 C 3.303367 2.489553 2.818817 2.223709 3.524348 12 H 4.236415 2.733479 2.607850 2.567616 4.226389 13 H 3.324866 3.459487 3.814294 2.533305 4.195973 14 C 3.869932 2.936893 3.428150 3.524511 2.224423 15 H 4.908040 3.339219 3.544058 4.228887 2.568014 16 H 4.136528 3.948366 4.498411 4.193420 2.536170 17 C 3.879501 1.558627 2.238078 3.515092 2.200606 18 H 4.939551 2.239147 2.433250 4.266073 2.555413 19 O 4.178143 2.388520 3.130891 4.322670 2.725252 20 O 3.330590 1.451523 2.060015 2.726789 4.304622 21 C 4.178338 2.337965 2.926234 4.069589 4.070370 22 H 4.184873 3.202448 3.904271 4.577126 4.567628 23 H 5.187207 2.837587 3.043107 4.708852 4.725923 11 12 13 14 15 11 C 0.000000 12 H 1.103446 0.000000 13 H 1.105507 1.766810 0.000000 14 C 1.549572 2.200262 2.193162 0.000000 15 H 2.200156 2.338159 2.920565 1.103613 0.000000 16 H 2.193387 2.922687 2.315628 1.105578 1.766804 17 C 2.928549 3.324516 3.942605 2.484683 2.728097 18 H 3.398539 3.503751 4.470318 2.795795 2.580364 19 O 4.222846 4.701732 5.157842 3.772167 4.085703 20 O 3.772433 4.096233 4.600450 4.219960 4.711657 21 C 4.676760 5.046784 5.586276 4.678756 5.052446 22 H 5.390861 5.891810 6.190383 5.389668 5.892923 23 H 5.277078 5.447450 6.265353 5.284141 5.460784 16 17 18 19 20 16 H 0.000000 17 C 3.456537 0.000000 18 H 3.795149 1.104411 0.000000 19 O 4.605040 1.448763 2.057534 0.000000 20 O 5.147477 2.392424 3.154294 2.317310 0.000000 21 C 5.587409 2.348212 2.955828 1.452315 1.438020 22 H 6.187114 3.209815 3.929675 2.081130 2.060972 23 H 6.273215 2.853061 3.086055 2.081585 2.074780 21 22 23 21 C 0.000000 22 H 1.098325 0.000000 23 H 1.097485 1.858415 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.726026 0.642930 1.480468 2 6 0 -0.752311 1.303063 0.114553 3 6 0 -0.755166 -1.307383 0.065302 4 6 0 -0.726625 -0.700038 1.455110 5 1 0 -0.681358 1.267243 2.357529 6 1 0 -0.685929 -1.358031 2.307306 7 6 0 0.462823 -0.767702 -0.732276 8 1 0 0.535660 -1.192059 -1.748609 9 1 0 -0.738862 -2.414524 0.093302 10 1 0 -0.733199 2.408603 0.185419 11 6 0 -2.025452 -0.761350 -0.652742 12 1 0 -2.070904 -1.134752 -1.690093 13 1 0 -2.924057 -1.154883 -0.143050 14 6 0 -2.025771 0.787901 -0.621204 15 1 0 -2.074547 1.202923 -1.642645 16 1 0 -2.923143 1.160216 -0.093562 17 6 0 0.457189 0.790804 -0.713674 18 1 0 0.504344 1.240834 -1.721132 19 8 0 1.681526 1.164673 -0.035341 20 8 0 1.675073 -1.152627 -0.032845 21 6 0 2.540137 -0.005231 0.022367 22 1 0 3.053353 -0.014716 0.993365 23 1 0 3.193064 -0.005188 -0.859766 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0549064 1.1382535 1.0258349 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 386.4313664226 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\2\at3815minendopdtex2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999956 0.002122 -0.008483 -0.003469 Ang= 1.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.110245487730 A.U. after 12 cycles NFock= 11 Conv=0.53D-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 -0.000664461 0.003287548 -0.001615543 2 6 -0.000959549 0.001036166 0.001719879 3 6 0.001314513 -0.000554134 0.001078774 4 6 0.003155328 -0.000473750 -0.000805602 5 1 -0.000380203 -0.000100804 0.000547236 6 1 -0.000007363 -0.000489643 0.000374385 7 6 -0.001816377 -0.001494802 0.000878506 8 1 -0.000805220 0.000495972 0.000494448 9 1 0.000476698 -0.000153214 0.000425308 10 1 -0.000368005 0.000635769 0.000309220 11 6 0.000274821 -0.000745167 -0.001649025 12 1 -0.000022488 -0.000797857 -0.000239976 13 1 0.000551271 0.000053552 -0.000469135 14 6 -0.000853606 0.000170181 -0.001469686 15 1 -0.000835115 -0.000237413 -0.000231435 16 1 -0.000053439 0.000577304 -0.000551230 17 6 -0.001993719 -0.001688766 -0.000584786 18 1 0.000479842 -0.000642038 0.000162077 19 8 -0.003995119 0.004752645 -0.004989770 20 8 0.002741159 0.000403628 -0.000056853 21 6 0.002116095 -0.003688602 0.005751766 22 1 0.000859422 -0.000557563 0.002184010 23 1 0.000785516 0.000210988 -0.001262568 ------------------------------------------------------------------- Cartesian Forces: Max 0.005751766 RMS 0.001656465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007817959 RMS 0.000941948 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 6 7 DE= -1.84D-03 DEPred=-2.47D-03 R= 7.47D-01 TightC=F SS= 1.41D+00 RLast= 3.58D-01 DXNew= 4.0363D+00 1.0745D+00 Trust test= 7.47D-01 RLast= 3.58D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00443 0.00507 0.00776 0.00901 0.01074 Eigenvalues --- 0.01415 0.02084 0.02730 0.03315 0.03669 Eigenvalues --- 0.04200 0.04504 0.04647 0.04849 0.04978 Eigenvalues --- 0.05057 0.05185 0.05643 0.06515 0.06933 Eigenvalues --- 0.07734 0.07786 0.07971 0.07986 0.08390 Eigenvalues --- 0.08887 0.09011 0.09140 0.09888 0.10082 Eigenvalues --- 0.10886 0.11556 0.12285 0.15085 0.15972 Eigenvalues --- 0.16403 0.18608 0.20828 0.23414 0.25434 Eigenvalues --- 0.26719 0.27187 0.27562 0.28370 0.29635 Eigenvalues --- 0.30077 0.30644 0.31444 0.31461 0.31514 Eigenvalues --- 0.31580 0.31581 0.31582 0.31582 0.31645 Eigenvalues --- 0.31803 0.36746 0.37152 0.37385 0.37969 Eigenvalues --- 0.39129 0.43828 0.64331 RFO step: Lambda=-8.81241593D-04 EMin= 4.43228088D-03 Quartic linear search produced a step of -0.12456. Iteration 1 RMS(Cart)= 0.02621676 RMS(Int)= 0.00075878 Iteration 2 RMS(Cart)= 0.00085410 RMS(Int)= 0.00011764 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00011764 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86728 -0.00166 -0.00084 -0.00391 -0.00478 2.86250 R2 2.53830 -0.00338 -0.00395 0.00354 -0.00046 2.53783 R3 2.03617 0.00004 -0.00019 -0.00002 -0.00021 2.03596 R4 2.09377 -0.00071 -0.00025 -0.00254 -0.00280 2.09097 R5 2.94484 -0.00235 0.00067 -0.01027 -0.00957 2.93527 R6 2.93441 -0.00195 -0.00124 -0.00477 -0.00605 2.92836 R7 2.86669 -0.00126 -0.00074 -0.00209 -0.00283 2.86386 R8 2.93418 -0.00225 -0.00111 -0.00417 -0.00527 2.92891 R9 2.09309 -0.00047 -0.00026 -0.00186 -0.00212 2.09097 R10 2.94419 -0.00249 0.00077 -0.01070 -0.00990 2.93430 R11 2.03604 0.00007 -0.00022 0.00021 -0.00001 2.03603 R12 2.08583 0.00028 -0.00047 0.00062 0.00015 2.08598 R13 2.94538 -0.00109 -0.00099 0.00499 0.00397 2.94935 R14 2.74298 -0.00203 0.00050 -0.00259 -0.00209 2.74089 R15 2.08521 -0.00079 -0.00039 -0.00240 -0.00279 2.08242 R16 2.08911 -0.00071 -0.00051 -0.00170 -0.00221 2.08689 R17 2.92827 -0.00214 -0.00055 -0.00804 -0.00849 2.91978 R18 2.08553 -0.00087 -0.00035 -0.00270 -0.00305 2.08247 R19 2.08924 -0.00079 -0.00052 -0.00194 -0.00246 2.08678 R20 2.08703 0.00015 0.00053 -0.00012 0.00041 2.08744 R21 2.73777 -0.00084 -0.00003 0.00205 0.00205 2.73981 R22 2.74448 -0.00782 -0.00911 -0.01686 -0.02602 2.71846 R23 2.71746 -0.00105 -0.00065 0.00455 0.00392 2.72138 R24 2.07553 -0.00135 -0.00057 0.00066 0.00009 2.07562 R25 2.07395 0.00119 0.00108 0.00342 0.00450 2.07844 A1 2.00203 0.00029 0.00060 -0.00041 0.00017 2.00219 A2 2.07305 0.00019 0.00148 -0.00529 -0.00372 2.06933 A3 2.20768 -0.00047 -0.00219 0.00606 0.00396 2.21164 A4 1.95653 0.00010 0.00074 0.00113 0.00186 1.95839 A5 1.87063 0.00023 -0.00231 0.01018 0.00783 1.87847 A6 1.89984 -0.00023 0.00232 -0.01065 -0.00829 1.89155 A7 1.95428 -0.00001 0.00240 -0.00717 -0.00472 1.94955 A8 1.92820 -0.00002 -0.00267 0.00760 0.00492 1.93312 A9 1.85004 -0.00008 -0.00046 -0.00142 -0.00192 1.84812 A10 1.89304 -0.00034 0.00275 -0.00836 -0.00552 1.88751 A11 1.95709 0.00010 0.00041 0.00220 0.00258 1.95967 A12 1.87262 0.00026 -0.00271 0.00887 0.00608 1.87870 A13 1.92716 0.00020 -0.00234 0.00772 0.00534 1.93250 A14 1.85565 -0.00024 -0.00078 -0.00250 -0.00331 1.85234 A15 1.95409 -0.00002 0.00269 -0.00828 -0.00553 1.94855 A16 2.00159 0.00020 0.00063 -0.00019 0.00049 2.00208 A17 2.20887 -0.00054 -0.00226 0.00499 0.00285 2.21172 A18 2.07242 0.00035 0.00153 -0.00483 -0.00318 2.06924 A19 1.97264 -0.00047 0.00057 -0.00371 -0.00320 1.96944 A20 1.91621 0.00016 0.00029 -0.00110 -0.00086 1.91535 A21 1.89171 0.00057 -0.00034 -0.00135 -0.00146 1.89025 A22 1.97758 0.00050 0.00006 0.00733 0.00751 1.98509 A23 1.86150 0.00042 0.00165 -0.00206 -0.00043 1.86106 A24 1.83634 -0.00120 -0.00245 0.00083 -0.00185 1.83449 A25 1.92651 0.00003 0.00056 -0.00134 -0.00078 1.92573 A26 1.90233 0.00010 0.00073 -0.00092 -0.00019 1.90214 A27 1.91897 0.00000 -0.00037 0.00252 0.00214 1.92112 A28 1.85406 0.00008 0.00042 0.00015 0.00057 1.85463 A29 1.93633 0.00010 -0.00044 -0.00133 -0.00175 1.93458 A30 1.92448 -0.00031 -0.00085 0.00082 -0.00006 1.92442 A31 1.91767 0.00016 -0.00011 0.00277 0.00264 1.92030 A32 1.92707 -0.00006 0.00046 -0.00161 -0.00114 1.92593 A33 1.90354 0.00005 0.00060 -0.00112 -0.00052 1.90302 A34 1.93601 0.00006 -0.00048 -0.00131 -0.00177 1.93424 A35 1.92471 -0.00033 -0.00088 0.00117 0.00028 1.92499 A36 1.85376 0.00010 0.00044 -0.00001 0.00042 1.85419 A37 1.91670 -0.00045 -0.00015 0.00021 0.00012 1.91682 A38 1.96641 -0.00030 -0.00054 -0.00145 -0.00205 1.96437 A39 1.90010 0.00044 0.00100 -0.00440 -0.00339 1.89671 A40 1.97840 0.00047 -0.00066 0.00674 0.00609 1.98449 A41 1.83441 -0.00002 -0.00025 0.00237 0.00195 1.83636 A42 1.86071 -0.00010 0.00073 -0.00383 -0.00299 1.85773 A43 1.88635 0.00025 -0.00062 0.01198 0.01071 1.89706 A44 1.88526 -0.00015 -0.00194 0.01103 0.00837 1.89363 A45 1.86040 0.00125 -0.00008 0.01416 0.01355 1.87395 A46 1.89477 -0.00192 -0.00328 -0.01743 -0.02045 1.87432 A47 1.89627 -0.00017 0.00228 0.00985 0.01203 1.90830 A48 1.88404 -0.00020 0.00020 -0.00967 -0.00927 1.87478 A49 1.90399 0.00062 0.00086 0.00292 0.00370 1.90769 A50 2.01817 0.00051 -0.00005 0.00128 0.00124 2.01942 D1 -3.12440 -0.00031 0.00291 -0.01500 -0.01202 -3.13642 D2 1.00775 -0.00052 0.00104 -0.01374 -0.01270 0.99505 D3 -0.98596 -0.00042 0.00165 -0.01207 -0.01036 -0.99632 D4 -0.01214 0.00021 0.01306 -0.00243 0.01057 -0.00157 D5 -2.16317 0.00000 0.01118 -0.00118 0.00988 -2.15329 D6 2.12630 0.00009 0.01179 0.00049 0.01222 2.13853 D7 -0.00123 0.00004 0.00088 0.00528 0.00618 0.00495 D8 3.11350 0.00044 0.01051 0.00410 0.01478 3.12827 D9 -3.11084 -0.00054 -0.01004 -0.00819 -0.01841 -3.12925 D10 0.00388 -0.00014 -0.00041 -0.00937 -0.00981 -0.00593 D11 -0.95759 0.00047 -0.00078 0.00633 0.00557 -0.95202 D12 -3.09852 0.00032 -0.00041 0.00719 0.00679 -3.09173 D13 1.15402 0.00020 -0.00156 0.00878 0.00723 1.16125 D14 -3.11001 0.00019 -0.00163 0.00248 0.00088 -3.10913 D15 1.03225 0.00004 -0.00125 0.00334 0.00210 1.03435 D16 -0.99840 -0.00008 -0.00240 0.00493 0.00254 -0.99586 D17 1.06937 0.00027 0.00057 -0.00179 -0.00120 1.06816 D18 -1.07156 0.00012 0.00095 -0.00093 0.00001 -1.07155 D19 -3.10221 0.00000 -0.00020 0.00066 0.00046 -3.10175 D20 0.92767 0.00022 -0.00196 0.00896 0.00696 0.93463 D21 -3.13225 0.00026 -0.00337 0.01697 0.01358 -3.11867 D22 -1.07202 0.00025 -0.00213 0.00845 0.00644 -1.06559 D23 3.08310 0.00018 -0.00125 0.00819 0.00690 3.09001 D24 -0.97681 0.00022 -0.00266 0.01620 0.01353 -0.96328 D25 1.08341 0.00021 -0.00142 0.00768 0.00639 1.08980 D26 -1.07943 0.00011 -0.00014 0.00295 0.00279 -1.07664 D27 1.14384 0.00015 -0.00155 0.01096 0.00942 1.15325 D28 -3.07912 0.00014 -0.00031 0.00244 0.00227 -3.07685 D29 0.99344 0.00006 -0.00344 0.00423 0.00077 0.99421 D30 -2.12354 -0.00029 -0.01237 0.00515 -0.00717 -2.13071 D31 3.12620 0.00016 -0.00422 0.00962 0.00536 3.13156 D32 0.00922 -0.00019 -0.01316 0.01054 -0.00258 0.00664 D33 -1.00447 0.00038 -0.00247 0.00676 0.00429 -1.00018 D34 2.16174 0.00003 -0.01140 0.00768 -0.00365 2.15809 D35 3.10557 -0.00019 0.00255 -0.01162 -0.00908 3.09649 D36 -0.95101 0.00023 0.00331 -0.00560 -0.00223 -0.95324 D37 1.04611 -0.00080 0.00038 -0.00594 -0.00567 1.04044 D38 0.95466 -0.00023 0.00175 -0.01377 -0.01205 0.94261 D39 -3.10191 0.00019 0.00251 -0.00776 -0.00520 -3.10711 D40 -1.10479 -0.00083 -0.00042 -0.00809 -0.00864 -1.11343 D41 -1.16861 -0.00017 0.00031 -0.00662 -0.00635 -1.17496 D42 1.05800 0.00025 0.00107 -0.00061 0.00050 1.05850 D43 3.05511 -0.00078 -0.00186 -0.00094 -0.00294 3.05217 D44 3.09419 -0.00042 0.00083 -0.00979 -0.00895 3.08524 D45 -1.15902 -0.00025 0.00209 -0.01091 -0.00881 -1.16782 D46 0.95235 -0.00056 0.00127 -0.00892 -0.00767 0.94469 D47 1.07138 -0.00004 -0.00067 -0.00318 -0.00386 1.06753 D48 3.10136 0.00013 0.00059 -0.00429 -0.00371 3.09765 D49 -1.07046 -0.00018 -0.00023 -0.00231 -0.00257 -1.07303 D50 -1.03463 -0.00012 0.00116 -0.00622 -0.00508 -1.03971 D51 0.99535 0.00005 0.00242 -0.00734 -0.00493 0.99041 D52 3.10672 -0.00027 0.00160 -0.00536 -0.00380 3.10292 D53 0.01497 -0.00019 -0.00065 -0.00086 -0.00153 0.01344 D54 -2.20159 0.00021 0.00070 -0.00432 -0.00364 -2.20523 D55 2.05624 0.00010 0.00031 -0.00461 -0.00437 2.05187 D56 2.23883 -0.00031 0.00039 -0.00100 -0.00063 2.23820 D57 0.02227 0.00009 0.00175 -0.00446 -0.00274 0.01953 D58 -2.00309 -0.00002 0.00135 -0.00476 -0.00347 -2.00656 D59 -2.01730 -0.00029 0.00090 0.00080 0.00158 -2.01572 D60 2.04932 0.00011 0.00226 -0.00266 -0.00053 2.04879 D61 0.02397 0.00000 0.00186 -0.00296 -0.00126 0.02270 D62 -2.34657 0.00082 -0.00510 0.05017 0.04489 -2.30168 D63 1.80763 0.00082 -0.00655 0.05654 0.04976 1.85739 D64 -0.29759 0.00065 -0.00616 0.04868 0.04225 -0.25535 D65 0.00345 0.00004 -0.00019 0.00224 0.00204 0.00550 D66 2.13909 0.00011 -0.00001 0.00121 0.00121 2.14030 D67 -2.09537 0.00007 -0.00031 0.00112 0.00082 -2.09454 D68 -2.13258 -0.00007 -0.00034 0.00310 0.00274 -2.12984 D69 0.00306 0.00001 -0.00016 0.00208 0.00191 0.00497 D70 2.05179 -0.00003 -0.00046 0.00198 0.00152 2.05331 D71 2.10146 -0.00003 -0.00006 0.00322 0.00315 2.10461 D72 -2.04609 0.00004 0.00012 0.00219 0.00231 -2.04378 D73 0.00264 0.00000 -0.00018 0.00210 0.00192 0.00456 D74 2.30797 -0.00025 0.00432 -0.04172 -0.03748 2.27049 D75 0.25540 0.00007 0.00414 -0.04109 -0.03701 0.21839 D76 -1.84941 -0.00042 0.00467 -0.04818 -0.04355 -1.89296 D77 -0.44862 0.00006 -0.00862 0.07238 0.06378 -0.38484 D78 -2.47418 0.00060 -0.00722 0.08493 0.07780 -2.39638 D79 1.60101 0.00136 -0.00646 0.08841 0.08199 1.68299 D80 0.46439 0.00007 0.00988 -0.07401 -0.06434 0.40005 D81 2.49712 -0.00162 0.00614 -0.09180 -0.08583 2.41129 D82 -1.58012 -0.00072 0.00678 -0.09476 -0.08805 -1.66817 Item Value Threshold Converged? Maximum Force 0.007818 0.000450 NO RMS Force 0.000942 0.000300 NO Maximum Displacement 0.167137 0.001800 NO RMS Displacement 0.026266 0.001200 NO Predicted change in Energy=-5.203649D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.224083 0.133399 -0.174445 2 6 0 1.135759 0.765035 0.040927 3 6 0 -0.864209 2.441350 0.081447 4 6 0 -1.253757 0.995218 -0.150197 5 1 0 -0.278297 -0.930618 -0.334720 6 1 0 -2.295266 0.758747 -0.292246 7 6 0 0.142425 2.852949 -1.022863 8 1 0 0.444507 3.912425 -0.953991 9 1 0 -1.740677 3.116717 0.083767 10 1 0 1.953010 0.019833 0.007754 11 6 0 -0.084946 2.509734 1.422770 12 1 0 0.270788 3.536290 1.607097 13 1 0 -0.773875 2.267733 2.251244 14 6 0 1.096383 1.514109 1.401076 15 1 0 2.051007 2.034946 1.579460 16 1 0 0.990342 0.776165 2.215705 17 6 0 1.343855 1.856863 -1.038858 18 1 0 2.329667 2.348850 -0.959334 19 8 0 1.301875 1.230997 -2.345987 20 8 0 -0.502519 2.688098 -2.311497 21 6 0 0.391499 1.968067 -3.181068 22 1 0 -0.209515 1.236151 -3.737397 23 1 0 0.958092 2.684447 -3.793828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514768 0.000000 3 C 2.408709 2.609894 0.000000 4 C 1.342963 2.408174 1.515488 0.000000 5 H 1.077385 2.239622 3.447703 2.166660 0.000000 6 H 2.166734 3.447169 2.240250 1.077421 2.631335 7 C 2.872297 2.545141 1.549912 2.482344 3.868582 8 H 3.916088 3.372500 2.224620 3.469911 4.935687 9 H 3.356623 3.715660 1.106491 2.189198 4.323726 10 H 2.187653 1.106492 3.715629 3.355545 2.449362 11 C 2.866605 2.538422 1.552764 2.476712 3.868097 12 H 3.872784 3.298624 2.194247 3.445195 4.901573 13 H 3.277442 3.284860 2.178606 2.759801 4.142736 14 C 2.476340 1.553277 2.538724 2.863364 3.298397 15 H 3.445011 2.194866 3.302680 3.872236 4.228985 16 H 2.756954 2.179663 3.281350 3.268250 3.320726 17 C 2.485149 1.549621 2.544063 2.877454 3.301096 18 H 3.470722 2.221352 3.360450 3.915092 4.236334 19 O 2.872083 2.437637 3.471211 3.377623 3.348838 20 O 3.342305 3.451959 2.432671 2.846299 4.129531 21 C 3.575574 3.518872 3.527719 3.583222 4.117365 22 H 3.729732 4.038247 4.057671 3.743861 4.034579 23 H 4.583156 4.291975 4.289246 4.584956 5.153909 6 7 8 9 10 6 H 0.000000 7 C 3.295727 0.000000 8 H 4.229651 1.103851 0.000000 9 H 2.451321 2.200063 2.546591 0.000000 10 H 4.322481 3.516665 4.284018 4.820767 0.000000 11 C 3.300417 2.480043 2.810135 2.214228 3.514988 12 H 4.231652 2.720316 2.594384 2.557844 4.213459 13 H 3.325810 3.449907 3.803025 2.520603 4.185953 14 C 3.865384 2.928823 3.423917 3.514622 2.215405 15 H 4.901230 3.329249 3.538947 4.217132 2.557449 16 H 4.133442 3.939583 4.492331 4.181125 2.524642 17 C 3.873821 1.560730 2.245299 3.515944 2.200260 18 H 4.935933 2.245479 2.449209 4.271461 2.549793 19 O 4.168967 2.392845 3.140508 4.326288 2.725985 20 O 3.318691 1.450416 2.058800 2.730209 4.304438 21 C 4.126312 2.345826 2.956892 4.065061 4.050002 22 H 4.055531 3.179087 3.916316 4.525735 4.492449 23 H 5.153031 2.893433 3.136300 4.744045 4.747847 11 12 13 14 15 11 C 0.000000 12 H 1.101971 0.000000 13 H 1.104335 1.765073 0.000000 14 C 1.545081 2.193916 2.188286 0.000000 15 H 2.193689 2.328944 2.912978 1.101998 0.000000 16 H 2.188664 2.916582 2.310519 1.104277 1.764752 17 C 2.920158 3.312556 3.934255 2.476288 2.717971 18 H 3.395682 3.497937 4.466135 2.790935 2.573258 19 O 4.214495 4.690884 5.149572 3.763358 4.076355 20 O 3.761772 4.083236 4.590092 4.209268 4.699644 21 C 4.660013 5.039882 5.563983 4.658217 5.041930 22 H 5.316470 5.838231 6.102990 5.309099 5.832409 23 H 5.322720 5.510718 6.302083 5.326898 5.521643 16 17 18 19 20 16 H 0.000000 17 C 3.447472 0.000000 18 H 3.787875 1.104626 0.000000 19 O 4.594884 1.449847 2.056395 0.000000 20 O 5.136115 2.391581 3.156693 2.319519 0.000000 21 C 5.559173 2.347000 2.972809 1.438546 1.440092 22 H 6.090211 3.174957 3.924688 2.054348 2.056013 23 H 6.305321 2.902338 3.166734 2.080131 2.081034 21 22 23 21 C 0.000000 22 H 1.098372 0.000000 23 H 1.099865 1.861196 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.688914 0.649756 1.476965 2 6 0 -0.746557 1.303645 0.111817 3 6 0 -0.758088 -1.305928 0.072544 4 6 0 -0.698334 -0.693030 1.457278 5 1 0 -0.639054 1.280849 2.348741 6 1 0 -0.652399 -1.350165 2.309863 7 6 0 0.448196 -0.774756 -0.742908 8 1 0 0.505667 -1.209900 -1.755743 9 1 0 -0.753693 -2.411997 0.102777 10 1 0 -0.731321 2.408159 0.176178 11 6 0 -2.029235 -0.757261 -0.630467 12 1 0 -2.085950 -1.131092 -1.665539 13 1 0 -2.923031 -1.146522 -0.111660 14 6 0 -2.025190 0.787577 -0.603331 15 1 0 -2.084970 1.197490 -1.624506 16 1 0 -2.914338 1.163552 -0.067153 17 6 0 0.447921 0.785909 -0.728718 18 1 0 0.485562 1.239142 -1.735377 19 8 0 1.680545 1.160614 -0.063669 20 8 0 1.666711 -1.158852 -0.056323 21 6 0 2.520006 -0.002887 0.041133 22 1 0 2.958356 -0.001796 1.048243 23 1 0 3.238295 -0.009959 -0.791762 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0567466 1.1474958 1.0328609 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 386.9808531384 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\2\at3815minendopdtex2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.001828 -0.003364 0.001003 Ang= 0.45 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.110804766230 A.U. after 11 cycles NFock= 10 Conv=0.98D-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 -0.002070310 0.001453537 0.000810745 2 6 -0.000312598 0.000276912 0.000154517 3 6 0.000243077 -0.000457201 0.000037659 4 6 0.001791138 -0.001459524 -0.000055305 5 1 -0.000802925 -0.000102545 -0.000279323 6 1 0.000036529 -0.000801264 -0.000077915 7 6 0.000053572 -0.001785491 -0.001802724 8 1 -0.000194891 0.000208278 0.000009958 9 1 -0.000308435 0.000185964 -0.000238103 10 1 0.000338493 -0.000170013 -0.000237661 11 6 -0.000452592 0.000040075 0.000727597 12 1 0.000142645 0.000368787 0.000210184 13 1 0.000008072 0.000004856 0.000408894 14 6 0.000185497 -0.000471056 0.000663306 15 1 0.000356955 0.000162935 0.000206339 16 1 -0.000031189 -0.000025719 0.000355600 17 6 -0.001057299 0.000388601 -0.002114524 18 1 0.000114349 -0.000149452 -0.000224354 19 8 0.000944464 0.002840877 0.000379818 20 8 0.003526973 0.001275865 -0.000547737 21 6 -0.002320504 -0.001636075 0.001475331 22 1 -0.000214867 -0.000020478 -0.000219642 23 1 0.000023847 -0.000127868 0.000357340 ------------------------------------------------------------------- Cartesian Forces: Max 0.003526973 RMS 0.000955979 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002772265 RMS 0.000482434 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 DE= -5.59D-04 DEPred=-5.20D-04 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 2.30D-01 DXNew= 4.0363D+00 6.9034D-01 Trust test= 1.07D+00 RLast= 2.30D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00440 0.00482 0.00508 0.00782 0.01074 Eigenvalues --- 0.01415 0.02086 0.02870 0.03314 0.03665 Eigenvalues --- 0.04183 0.04498 0.04653 0.04872 0.05011 Eigenvalues --- 0.05056 0.05182 0.05620 0.06892 0.07099 Eigenvalues --- 0.07775 0.07990 0.08000 0.08307 0.08507 Eigenvalues --- 0.08976 0.09049 0.09078 0.09850 0.10145 Eigenvalues --- 0.10929 0.11626 0.12407 0.15298 0.15994 Eigenvalues --- 0.16371 0.18641 0.20795 0.23732 0.25485 Eigenvalues --- 0.26843 0.27177 0.27565 0.28709 0.29817 Eigenvalues --- 0.30537 0.31012 0.31451 0.31463 0.31532 Eigenvalues --- 0.31559 0.31581 0.31582 0.31583 0.31585 Eigenvalues --- 0.35255 0.36747 0.37220 0.37883 0.38812 Eigenvalues --- 0.39697 0.43165 0.65644 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 RFO step: Lambda=-8.68065353D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.18536 -0.18536 Iteration 1 RMS(Cart)= 0.02882355 RMS(Int)= 0.00091497 Iteration 2 RMS(Cart)= 0.00109274 RMS(Int)= 0.00029463 Iteration 3 RMS(Cart)= 0.00000042 RMS(Int)= 0.00029463 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86250 0.00081 -0.00089 0.00245 0.00157 2.86406 R2 2.53783 -0.00277 -0.00009 -0.00207 -0.00217 2.53566 R3 2.03596 0.00018 -0.00004 0.00162 0.00158 2.03755 R4 2.09097 0.00037 -0.00052 0.00110 0.00059 2.09155 R5 2.93527 0.00098 -0.00177 0.00102 -0.00070 2.93457 R6 2.92836 0.00141 -0.00112 0.00606 0.00490 2.93326 R7 2.86386 0.00052 -0.00052 0.00181 0.00127 2.86513 R8 2.92891 0.00131 -0.00098 0.00460 0.00356 2.93247 R9 2.09097 0.00036 -0.00039 0.00134 0.00095 2.09191 R10 2.93430 0.00114 -0.00183 0.00178 0.00000 2.93430 R11 2.03603 0.00015 0.00000 0.00156 0.00155 2.03759 R12 2.08598 0.00015 0.00003 0.00174 0.00176 2.08774 R13 2.94935 -0.00122 0.00074 -0.00466 -0.00399 2.94536 R14 2.74089 -0.00125 -0.00039 -0.00619 -0.00662 2.73427 R15 2.08242 0.00042 -0.00052 0.00109 0.00057 2.08299 R16 2.08689 0.00030 -0.00041 0.00092 0.00051 2.08740 R17 2.91978 0.00027 -0.00157 0.00206 0.00065 2.92043 R18 2.08247 0.00042 -0.00057 0.00092 0.00036 2.08283 R19 2.08678 0.00028 -0.00046 0.00077 0.00031 2.08709 R20 2.08744 0.00002 0.00008 0.00032 0.00040 2.08784 R21 2.73981 -0.00132 0.00038 -0.00496 -0.00449 2.73533 R22 2.71846 -0.00090 -0.00482 -0.00220 -0.00705 2.71140 R23 2.72138 -0.00194 0.00073 -0.00509 -0.00447 2.71691 R24 2.07562 0.00024 0.00002 0.00057 0.00058 2.07620 R25 2.07844 -0.00027 0.00083 -0.00045 0.00038 2.07883 A1 2.00219 0.00026 0.00003 -0.00060 -0.00059 2.00160 A2 2.06933 0.00070 -0.00069 0.00537 0.00456 2.07389 A3 2.21164 -0.00096 0.00073 -0.00493 -0.00431 2.20733 A4 1.95839 0.00020 0.00034 0.00012 0.00042 1.95880 A5 1.87847 -0.00024 0.00145 0.00002 0.00148 1.87994 A6 1.89155 -0.00008 -0.00154 -0.00213 -0.00362 1.88792 A7 1.94955 -0.00019 -0.00088 -0.00272 -0.00351 1.94604 A8 1.93312 -0.00025 0.00091 -0.00018 0.00077 1.93388 A9 1.84812 0.00059 -0.00036 0.00515 0.00469 1.85282 A10 1.88751 -0.00007 -0.00102 -0.00306 -0.00404 1.88347 A11 1.95967 0.00010 0.00048 -0.00057 -0.00013 1.95954 A12 1.87870 -0.00017 0.00113 0.00278 0.00389 1.88259 A13 1.93250 -0.00019 0.00099 0.00094 0.00196 1.93446 A14 1.85234 0.00051 -0.00061 0.00307 0.00236 1.85470 A15 1.94855 -0.00015 -0.00103 -0.00294 -0.00389 1.94467 A16 2.00208 0.00022 0.00009 -0.00077 -0.00064 2.00144 A17 2.21172 -0.00092 0.00053 -0.00472 -0.00422 2.20750 A18 2.06924 0.00070 -0.00059 0.00554 0.00492 2.07417 A19 1.96944 -0.00004 -0.00059 -0.00412 -0.00476 1.96468 A20 1.91535 -0.00003 -0.00016 -0.00025 -0.00039 1.91496 A21 1.89025 0.00046 -0.00027 0.00528 0.00540 1.89564 A22 1.98509 0.00011 0.00139 0.00154 0.00302 1.98811 A23 1.86106 -0.00029 -0.00008 -0.00494 -0.00489 1.85618 A24 1.83449 -0.00018 -0.00034 0.00317 0.00224 1.83673 A25 1.92573 0.00017 -0.00014 -0.00020 -0.00035 1.92538 A26 1.90214 0.00027 -0.00003 0.00285 0.00282 1.90496 A27 1.92112 -0.00036 0.00040 -0.00091 -0.00053 1.92059 A28 1.85463 -0.00013 0.00011 -0.00168 -0.00158 1.85305 A29 1.93458 0.00005 -0.00032 -0.00035 -0.00064 1.93394 A30 1.92442 0.00002 -0.00001 0.00035 0.00031 1.92473 A31 1.92030 -0.00035 0.00049 -0.00160 -0.00114 1.91916 A32 1.92593 0.00012 -0.00021 0.00048 0.00028 1.92621 A33 1.90302 0.00027 -0.00010 0.00168 0.00159 1.90460 A34 1.93424 0.00010 -0.00033 0.00103 0.00072 1.93497 A35 1.92499 0.00000 0.00005 -0.00020 -0.00015 1.92484 A36 1.85419 -0.00012 0.00008 -0.00134 -0.00127 1.85292 A37 1.91682 -0.00021 0.00002 -0.00075 -0.00069 1.91613 A38 1.96437 0.00003 -0.00038 -0.00127 -0.00170 1.96266 A39 1.89671 0.00035 -0.00063 0.00309 0.00282 1.89953 A40 1.98449 0.00018 0.00113 0.00152 0.00270 1.98719 A41 1.83636 -0.00014 0.00036 0.00351 0.00335 1.83971 A42 1.85773 -0.00021 -0.00055 -0.00578 -0.00623 1.85150 A43 1.89706 0.00037 0.00198 0.01052 0.01064 1.90770 A44 1.89363 0.00067 0.00155 0.01407 0.01352 1.90715 A45 1.87395 -0.00029 0.00251 0.00971 0.01054 1.88449 A46 1.87432 0.00069 -0.00379 0.00725 0.00389 1.87821 A47 1.90830 -0.00053 0.00223 -0.01254 -0.01000 1.89829 A48 1.87478 0.00039 -0.00172 -0.00013 -0.00151 1.87327 A49 1.90769 -0.00033 0.00069 -0.00310 -0.00202 1.90567 A50 2.01942 0.00006 0.00023 0.00007 0.00028 2.01969 D1 -3.13642 0.00023 -0.00223 0.00507 0.00292 -3.13350 D2 0.99505 0.00052 -0.00235 0.00840 0.00605 1.00110 D3 -0.99632 -0.00001 -0.00192 0.00344 0.00164 -0.99468 D4 -0.00157 -0.00002 0.00196 -0.01933 -0.01739 -0.01896 D5 -2.15329 0.00026 0.00183 -0.01600 -0.01426 -2.16755 D6 2.13853 -0.00026 0.00227 -0.02096 -0.01867 2.11986 D7 0.00495 -0.00008 0.00114 -0.01028 -0.00913 -0.00418 D8 3.12827 -0.00017 0.00274 -0.00700 -0.00430 3.12398 D9 -3.12925 0.00019 -0.00341 0.01639 0.01296 -3.11630 D10 -0.00593 0.00010 -0.00182 0.01968 0.01779 0.01186 D11 -0.95202 -0.00005 0.00103 -0.00033 0.00073 -0.95129 D12 -3.09173 -0.00002 0.00126 -0.00087 0.00039 -3.09134 D13 1.16125 -0.00010 0.00134 -0.00051 0.00084 1.16209 D14 -3.10913 0.00000 0.00016 0.00126 0.00145 -3.10767 D15 1.03435 0.00002 0.00039 0.00072 0.00112 1.03547 D16 -0.99586 -0.00006 0.00047 0.00109 0.00157 -0.99429 D17 1.06816 0.00003 -0.00022 -0.00024 -0.00044 1.06772 D18 -1.07155 0.00006 0.00000 -0.00078 -0.00077 -1.07232 D19 -3.10175 -0.00002 0.00008 -0.00041 -0.00033 -3.10208 D20 0.93463 -0.00021 0.00129 0.00601 0.00721 0.94184 D21 -3.11867 -0.00011 0.00252 0.00645 0.00894 -3.10973 D22 -1.06559 -0.00013 0.00119 0.00053 0.00203 -1.06356 D23 3.09001 -0.00018 0.00128 0.00461 0.00579 3.09580 D24 -0.96328 -0.00008 0.00251 0.00505 0.00751 -0.95577 D25 1.08980 -0.00010 0.00118 -0.00087 0.00061 1.09040 D26 -1.07664 -0.00018 0.00052 0.00441 0.00487 -1.07177 D27 1.15325 -0.00009 0.00175 0.00484 0.00660 1.15985 D28 -3.07685 -0.00010 0.00042 -0.00107 -0.00031 -3.07716 D29 0.99421 0.00009 0.00014 0.00975 0.00978 1.00399 D30 -2.13071 0.00019 -0.00133 0.00686 0.00544 -2.12527 D31 3.13156 -0.00014 0.00099 0.00843 0.00937 3.14092 D32 0.00664 -0.00004 -0.00048 0.00554 0.00502 0.01166 D33 -1.00018 -0.00038 0.00080 0.00630 0.00710 -0.99308 D34 2.15809 -0.00028 -0.00068 0.00341 0.00276 2.16085 D35 3.09649 0.00005 -0.00168 0.00135 -0.00030 3.09619 D36 -0.95324 0.00013 -0.00041 -0.00001 -0.00030 -0.95354 D37 1.04044 0.00014 -0.00105 0.00648 0.00509 1.04553 D38 0.94261 0.00010 -0.00223 0.00351 0.00131 0.94392 D39 -3.10711 0.00018 -0.00096 0.00215 0.00131 -3.10580 D40 -1.11343 0.00019 -0.00160 0.00864 0.00670 -1.10673 D41 -1.17496 0.00008 -0.00118 0.00463 0.00344 -1.17153 D42 1.05850 0.00016 0.00009 0.00327 0.00344 1.06193 D43 3.05217 0.00017 -0.00054 0.00976 0.00883 3.06100 D44 3.08524 0.00003 -0.00166 -0.00001 -0.00168 3.08357 D45 -1.16782 0.00012 -0.00163 -0.00049 -0.00213 -1.16995 D46 0.94469 0.00009 -0.00142 0.00118 -0.00028 0.94441 D47 1.06753 -0.00006 -0.00071 0.00069 -0.00002 1.06750 D48 3.09765 0.00003 -0.00069 0.00021 -0.00048 3.09717 D49 -1.07303 0.00000 -0.00048 0.00188 0.00137 -1.07166 D50 -1.03971 -0.00006 -0.00094 -0.00072 -0.00168 -1.04139 D51 0.99041 0.00004 -0.00091 -0.00120 -0.00213 0.98828 D52 3.10292 0.00001 -0.00070 0.00047 -0.00028 3.10264 D53 0.01344 -0.00003 -0.00028 -0.00609 -0.00638 0.00707 D54 -2.20523 -0.00004 -0.00067 -0.00496 -0.00564 -2.21086 D55 2.05187 0.00020 -0.00081 -0.00095 -0.00160 2.05027 D56 2.23820 -0.00004 -0.00012 -0.01062 -0.01074 2.22746 D57 0.01953 -0.00005 -0.00051 -0.00949 -0.01000 0.00953 D58 -2.00656 0.00020 -0.00064 -0.00548 -0.00596 -2.01252 D59 -2.01572 -0.00045 0.00029 -0.01381 -0.01369 -2.02941 D60 2.04879 -0.00046 -0.00010 -0.01268 -0.01295 2.03585 D61 0.02270 -0.00021 -0.00023 -0.00867 -0.00891 0.01380 D62 -2.30168 0.00052 0.00832 0.05595 0.06445 -2.23723 D63 1.85739 0.00049 0.00922 0.06075 0.06995 1.92734 D64 -0.25535 0.00060 0.00783 0.05979 0.06774 -0.18761 D65 0.00550 0.00002 0.00038 -0.00233 -0.00196 0.00354 D66 2.14030 0.00000 0.00022 -0.00212 -0.00189 2.13841 D67 -2.09454 -0.00009 0.00015 -0.00327 -0.00310 -2.09765 D68 -2.12984 0.00001 0.00051 -0.00123 -0.00073 -2.13057 D69 0.00497 0.00000 0.00035 -0.00102 -0.00066 0.00430 D70 2.05331 -0.00009 0.00028 -0.00216 -0.00188 2.05143 D71 2.10461 0.00013 0.00058 0.00084 0.00141 2.10602 D72 -2.04378 0.00012 0.00043 0.00105 0.00148 -2.04230 D73 0.00456 0.00003 0.00036 -0.00009 0.00027 0.00483 D74 2.27049 -0.00052 -0.00695 -0.04370 -0.05086 2.21963 D75 0.21839 -0.00038 -0.00686 -0.04616 -0.05320 0.16519 D76 -1.89296 -0.00041 -0.00807 -0.04684 -0.05493 -1.94789 D77 -0.38484 0.00086 0.01182 0.08582 0.09766 -0.28718 D78 -2.39638 0.00021 0.01442 0.07760 0.09218 -2.30419 D79 1.68299 0.00001 0.01520 0.08080 0.09571 1.77871 D80 0.40005 -0.00096 -0.01193 -0.09114 -0.10325 0.29681 D81 2.41129 -0.00011 -0.01591 -0.07801 -0.09423 2.31705 D82 -1.66817 0.00002 -0.01632 -0.08002 -0.09619 -1.76436 Item Value Threshold Converged? Maximum Force 0.002772 0.000450 NO RMS Force 0.000482 0.000300 NO Maximum Displacement 0.165127 0.001800 NO RMS Displacement 0.028803 0.001200 NO Predicted change in Energy=-2.592740D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.216249 0.141936 -0.192651 2 6 0 1.141659 0.773511 0.040228 3 6 0 -0.858017 2.446766 0.078755 4 6 0 -1.245103 1.003123 -0.175798 5 1 0 -0.271374 -0.918905 -0.377424 6 1 0 -2.284353 0.763489 -0.334373 7 6 0 0.157148 2.868979 -1.016348 8 1 0 0.457515 3.928649 -0.930162 9 1 0 -1.735362 3.121802 0.083674 10 1 0 1.960369 0.029330 0.009893 11 6 0 -0.091222 2.503551 1.427783 12 1 0 0.262051 3.529013 1.624327 13 1 0 -0.785587 2.254475 2.249955 14 6 0 1.092187 1.509856 1.406562 15 1 0 2.045102 2.030102 1.596600 16 1 0 0.981708 0.765511 2.214978 17 6 0 1.355286 1.872283 -1.035150 18 1 0 2.343241 2.359501 -0.950127 19 8 0 1.323063 1.256858 -2.344880 20 8 0 -0.474591 2.728624 -2.310473 21 6 0 0.371709 1.945411 -3.169204 22 1 0 -0.261738 1.187346 -3.650015 23 1 0 0.914626 2.616296 -3.851334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515597 0.000000 3 C 2.407856 2.607676 0.000000 4 C 1.341815 2.407493 1.516160 0.000000 5 H 1.078222 2.243963 3.446737 2.164022 0.000000 6 H 2.164132 3.446445 2.244667 1.078244 2.623811 7 C 2.873093 2.544917 1.551797 2.480777 3.865219 8 H 3.916258 3.371143 2.223626 3.467950 4.933110 9 H 3.356138 3.713975 1.106992 2.190087 4.322405 10 H 2.188919 1.106802 3.713763 3.355265 2.455573 11 C 2.866821 2.537389 1.552764 2.480766 3.873555 12 H 3.873302 3.297858 2.194220 3.448490 4.906682 13 H 3.279222 3.284879 2.180902 2.767909 4.151853 14 C 2.478042 1.552907 2.538537 2.867677 3.307686 15 H 3.446781 2.194886 3.302358 3.875762 4.237862 16 H 2.760548 2.180639 3.282477 3.275814 3.335869 17 C 2.484678 1.552216 2.543526 2.873317 3.296870 18 H 3.470209 2.222603 3.363669 3.913510 4.232274 19 O 2.871345 2.440343 3.470879 3.371169 3.338721 20 O 3.353038 3.458399 2.436159 2.850944 4.133091 21 C 3.529601 3.502374 3.508963 3.530222 4.051159 22 H 3.612246 3.969720 3.980631 3.615402 3.891817 23 H 4.559309 4.311804 4.314696 4.558105 5.096301 6 7 8 9 10 6 H 0.000000 7 C 3.295315 0.000000 8 H 4.229780 1.104785 0.000000 9 H 2.457193 2.203534 2.547071 0.000000 10 H 4.321477 3.516871 4.283335 4.819466 0.000000 11 C 3.307995 2.483748 2.809256 2.211801 3.513005 12 H 4.238962 2.723933 2.592938 2.555208 4.211705 13 H 3.338876 3.454722 3.802802 2.519346 4.184426 14 C 3.871555 2.931213 3.422521 3.513323 2.212776 15 H 4.906847 3.331004 3.536869 4.215764 2.554977 16 H 4.143229 3.942834 4.491338 4.180554 2.522328 17 C 3.868783 1.558618 2.246254 3.516414 2.203342 18 H 4.933663 2.245653 2.453281 4.276079 2.549103 19 O 4.159207 2.392340 3.144689 4.327800 2.730923 20 O 3.322946 1.446912 2.052837 2.734241 4.312692 21 C 4.060525 2.352403 2.992308 4.050291 4.037557 22 H 3.906931 3.152707 3.928062 4.455797 4.435503 23 H 5.102487 2.945296 3.234883 4.770981 4.763931 11 12 13 14 15 11 C 0.000000 12 H 1.102272 0.000000 13 H 1.104604 1.764484 0.000000 14 C 1.545425 2.193979 2.189020 0.000000 15 H 2.194660 2.329544 2.913764 1.102187 0.000000 16 H 2.188980 2.916113 2.311183 1.104441 1.764196 17 C 2.925222 3.318544 3.939711 2.482445 2.725227 18 H 3.406144 3.510972 4.476731 2.800182 2.585191 19 O 4.217515 4.695002 5.153073 3.767046 4.080995 20 O 3.764597 4.082391 4.595546 4.213851 4.701278 21 C 4.653828 5.049530 5.549967 4.652573 5.051763 22 H 5.248381 5.794518 6.018541 5.244626 5.792989 23 H 5.375269 5.589433 6.344081 5.375984 5.594782 16 17 18 19 20 16 H 0.000000 17 C 3.453670 0.000000 18 H 3.796375 1.104838 0.000000 19 O 4.598940 1.447474 2.049859 0.000000 20 O 5.143377 2.389188 3.150709 2.323540 0.000000 21 C 5.545599 2.350948 2.997117 1.434814 1.437728 22 H 6.010179 3.149829 3.930555 2.054216 2.053100 23 H 6.342715 2.945951 3.244053 2.069854 2.077689 21 22 23 21 C 0.000000 22 H 1.098680 0.000000 23 H 1.100067 1.861790 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.669806 0.658197 1.474286 2 6 0 -0.747465 1.303052 0.104919 3 6 0 -0.755003 -1.304513 0.082064 4 6 0 -0.670709 -0.683568 1.462665 5 1 0 -0.594720 1.291550 2.343647 6 1 0 -0.606742 -1.332142 2.321659 7 6 0 0.442140 -0.776904 -0.752534 8 1 0 0.481299 -1.219062 -1.764222 9 1 0 -0.752240 -2.410894 0.118724 10 1 0 -0.735755 2.408355 0.161287 11 6 0 -2.037258 -0.763107 -0.606251 12 1 0 -2.107487 -1.143879 -1.638281 13 1 0 -2.924783 -1.150012 -0.074506 14 6 0 -2.034707 0.782232 -0.590261 15 1 0 -2.108029 1.185533 -1.613389 16 1 0 -2.918203 1.160991 -0.046416 17 6 0 0.442982 0.781690 -0.743839 18 1 0 0.473021 1.234172 -1.751323 19 8 0 1.680466 1.161993 -0.096394 20 8 0 1.670715 -1.161523 -0.092062 21 6 0 2.502901 -0.001119 0.075246 22 1 0 2.862921 -0.003483 1.113263 23 1 0 3.282824 -0.000647 -0.700555 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0550906 1.1498236 1.0350921 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 387.0672721493 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\2\at3815minendopdtex2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.002404 -0.002847 -0.000433 Ang= 0.43 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.111195128712 A.U. after 13 cycles NFock= 12 Conv=0.31D-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 -0.000531578 0.000703077 -0.000681982 2 6 -0.000525510 -0.000201516 -0.000042819 3 6 -0.000337582 -0.000754462 -0.000255135 4 6 0.000540216 -0.000459987 0.001147513 5 1 -0.000313848 0.000134269 0.000463450 6 1 0.000282318 -0.000181334 -0.000001646 7 6 0.000382564 -0.001119987 -0.000396968 8 1 -0.000103334 -0.000026882 -0.000150453 9 1 -0.000052321 0.000038102 -0.000575089 10 1 0.000167154 -0.000036622 -0.000526915 11 6 -0.000074572 -0.000107807 0.000441040 12 1 0.000092789 0.000282783 0.000128293 13 1 0.000004460 -0.000079382 0.000063998 14 6 -0.000102345 -0.000122602 0.000308369 15 1 0.000233082 0.000186261 0.000106639 16 1 -0.000070849 -0.000056498 0.000165470 17 6 -0.000557314 -0.000033497 -0.000295015 18 1 0.000114832 -0.000065661 -0.000071764 19 8 0.002286727 0.000849472 0.001381845 20 8 0.001411729 0.002186472 -0.000536400 21 6 -0.002316677 -0.001163507 -0.000159267 22 1 -0.000205745 -0.000282171 -0.000639348 23 1 -0.000324194 0.000311481 0.000126183 ------------------------------------------------------------------- Cartesian Forces: Max 0.002316677 RMS 0.000661890 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001586596 RMS 0.000294993 Search for a local minimum. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 DE= -3.90D-04 DEPred=-2.59D-04 R= 1.51D+00 TightC=F SS= 1.41D+00 RLast= 2.87D-01 DXNew= 4.0363D+00 8.6024D-01 Trust test= 1.51D+00 RLast= 2.87D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00146 0.00468 0.00526 0.00786 0.01132 Eigenvalues --- 0.01495 0.02087 0.02921 0.03302 0.03670 Eigenvalues --- 0.04177 0.04499 0.04646 0.04888 0.05047 Eigenvalues --- 0.05057 0.05172 0.05609 0.06856 0.07048 Eigenvalues --- 0.07775 0.07982 0.07998 0.08321 0.08479 Eigenvalues --- 0.08952 0.09012 0.09553 0.09831 0.10240 Eigenvalues --- 0.10943 0.11686 0.12379 0.15265 0.15988 Eigenvalues --- 0.16425 0.18648 0.20946 0.24070 0.25510 Eigenvalues --- 0.26927 0.27177 0.27570 0.28995 0.29944 Eigenvalues --- 0.30728 0.31128 0.31452 0.31463 0.31559 Eigenvalues --- 0.31580 0.31581 0.31582 0.31583 0.32637 Eigenvalues --- 0.35334 0.36764 0.37295 0.38082 0.39193 Eigenvalues --- 0.40316 0.48093 0.66058 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 RFO step: Lambda=-6.16917959D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.09245 -0.74332 -0.34913 Iteration 1 RMS(Cart)= 0.05698983 RMS(Int)= 0.00706292 Iteration 2 RMS(Cart)= 0.00863623 RMS(Int)= 0.00196454 Iteration 3 RMS(Cart)= 0.00010919 RMS(Int)= 0.00196240 Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.00196240 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86406 0.00003 0.00004 -0.00087 -0.00092 2.86315 R2 2.53566 -0.00101 -0.00253 -0.00024 -0.00296 2.53270 R3 2.03755 -0.00020 0.00166 -0.00021 0.00144 2.03899 R4 2.09155 0.00016 -0.00034 0.00055 0.00021 2.09176 R5 2.93457 0.00046 -0.00411 0.00276 -0.00096 2.93361 R6 2.93326 0.00036 0.00324 0.00116 0.00407 2.93734 R7 2.86513 -0.00023 0.00040 -0.00201 -0.00168 2.86344 R8 2.93247 0.00071 0.00205 0.00490 0.00673 2.93920 R9 2.09191 0.00006 0.00029 0.00026 0.00055 2.09246 R10 2.93430 0.00052 -0.00345 0.00063 -0.00251 2.93179 R11 2.03759 -0.00023 0.00169 -0.00038 0.00131 2.03890 R12 2.08774 -0.00007 0.00198 0.00050 0.00248 2.09022 R13 2.94536 -0.00033 -0.00297 -0.00526 -0.00841 2.93695 R14 2.73427 -0.00005 -0.00797 -0.00344 -0.01150 2.72276 R15 2.08299 0.00032 -0.00035 0.00122 0.00087 2.08386 R16 2.08740 0.00006 -0.00022 0.00000 -0.00022 2.08718 R17 2.92043 -0.00014 -0.00225 0.00243 0.00119 2.92162 R18 2.08283 0.00031 -0.00067 0.00104 0.00036 2.08319 R19 2.08709 0.00017 -0.00052 0.00051 -0.00001 2.08708 R20 2.08784 0.00007 0.00058 0.00074 0.00132 2.08916 R21 2.73533 -0.00062 -0.00418 -0.00439 -0.00813 2.72720 R22 2.71140 0.00159 -0.01679 0.00781 -0.00935 2.70206 R23 2.71691 -0.00038 -0.00351 -0.00168 -0.00587 2.71104 R24 2.07620 0.00059 0.00067 0.00248 0.00314 2.07935 R25 2.07883 -0.00005 0.00199 0.00017 0.00216 2.08098 A1 2.00160 0.00012 -0.00059 0.00029 -0.00028 2.00133 A2 2.07389 0.00023 0.00368 0.00318 0.00636 2.08025 A3 2.20733 -0.00034 -0.00333 -0.00200 -0.00581 2.20152 A4 1.95880 0.00012 0.00110 0.00015 0.00095 1.95975 A5 1.87994 -0.00029 0.00435 0.00086 0.00517 1.88511 A6 1.88792 0.00019 -0.00685 -0.00066 -0.00718 1.88075 A7 1.94604 0.00007 -0.00549 0.00358 -0.00142 1.94462 A8 1.93388 -0.00026 0.00255 -0.00400 -0.00126 1.93262 A9 1.85282 0.00018 0.00446 0.00008 0.00385 1.85667 A10 1.88347 0.00029 -0.00635 0.00891 0.00289 1.88636 A11 1.95954 0.00006 0.00077 -0.00099 -0.00052 1.95903 A12 1.88259 -0.00032 0.00637 -0.00700 -0.00066 1.88192 A13 1.93446 -0.00024 0.00401 -0.00392 0.00024 1.93470 A14 1.85470 0.00015 0.00142 -0.00130 -0.00057 1.85413 A15 1.94467 0.00007 -0.00618 0.00437 -0.00128 1.94338 A16 2.00144 0.00012 -0.00053 -0.00012 -0.00053 2.00092 A17 2.20750 -0.00031 -0.00361 -0.00245 -0.00645 2.20105 A18 2.07417 0.00019 0.00427 0.00206 0.00593 2.08010 A19 1.96468 0.00012 -0.00632 -0.00403 -0.01083 1.95385 A20 1.91496 -0.00019 -0.00072 0.00176 0.00120 1.91616 A21 1.89564 0.00011 0.00538 0.00698 0.01483 1.91048 A22 1.98811 0.00004 0.00592 -0.00161 0.00498 1.99308 A23 1.85618 -0.00038 -0.00549 -0.00876 -0.01338 1.84279 A24 1.83673 0.00032 0.00180 0.00660 0.00456 1.84129 A25 1.92538 0.00009 -0.00065 0.00200 0.00139 1.92677 A26 1.90496 0.00004 0.00302 0.00008 0.00316 1.90812 A27 1.92059 -0.00010 0.00017 -0.00257 -0.00256 1.91803 A28 1.85305 -0.00002 -0.00152 -0.00013 -0.00168 1.85138 A29 1.93394 -0.00002 -0.00131 0.00137 0.00026 1.93420 A30 1.92473 0.00002 0.00032 -0.00066 -0.00045 1.92428 A31 1.91916 -0.00014 -0.00032 0.00082 0.00042 1.91958 A32 1.92621 0.00008 -0.00009 -0.00012 -0.00019 1.92602 A33 1.90460 0.00010 0.00155 0.00130 0.00287 1.90747 A34 1.93497 -0.00002 0.00017 -0.00119 -0.00084 1.93413 A35 1.92484 0.00001 -0.00006 -0.00024 -0.00043 1.92441 A36 1.85292 -0.00002 -0.00124 -0.00059 -0.00184 1.85108 A37 1.91613 0.00001 -0.00071 -0.00104 -0.00158 1.91455 A38 1.96266 0.00003 -0.00258 -0.00055 -0.00358 1.95909 A39 1.89953 0.00011 0.00189 0.00382 0.00804 1.90757 A40 1.98719 0.00007 0.00508 0.00087 0.00646 1.99365 A41 1.83971 -0.00003 0.00434 0.00331 0.00422 1.84394 A42 1.85150 -0.00018 -0.00784 -0.00608 -0.01313 1.83837 A43 1.90770 0.00020 0.01537 0.00906 0.01166 1.91936 A44 1.90715 0.00023 0.01769 0.00979 0.01352 1.92067 A45 1.88449 -0.00046 0.01624 0.00863 0.01366 1.89815 A46 1.87821 0.00063 -0.00289 0.00715 0.00677 1.88498 A47 1.89829 0.00004 -0.00673 -0.00958 -0.01377 1.88452 A48 1.87327 0.00064 -0.00489 0.00831 0.00568 1.87894 A49 1.90567 -0.00071 -0.00091 -0.01191 -0.01004 1.89563 A50 2.01969 -0.00016 0.00074 -0.00132 -0.00074 2.01895 D1 -3.13350 0.00015 -0.00100 -0.01546 -0.01607 3.13362 D2 1.00110 0.00019 0.00217 -0.02066 -0.01852 0.98258 D3 -0.99468 0.00003 -0.00183 -0.02087 -0.02200 -1.01668 D4 -0.01896 0.00025 -0.01530 0.03940 0.02435 0.00539 D5 -2.16755 0.00029 -0.01213 0.03420 0.02191 -2.14564 D6 2.11986 0.00013 -0.01613 0.03400 0.01842 2.13828 D7 -0.00418 0.00018 -0.00782 0.03281 0.02497 0.02079 D8 3.12398 -0.00008 0.00047 -0.01352 -0.01323 3.11074 D9 -3.11630 0.00006 0.00772 -0.02706 -0.01895 -3.13525 D10 0.01186 -0.00020 0.01601 -0.07339 -0.05716 -0.04530 D11 -0.95129 -0.00010 0.00274 -0.00260 0.00033 -0.95096 D12 -3.09134 -0.00004 0.00280 -0.00158 0.00123 -3.09011 D13 1.16209 -0.00011 0.00344 -0.00156 0.00188 1.16396 D14 -3.10767 -0.00010 0.00190 -0.00569 -0.00349 -3.11117 D15 1.03547 -0.00003 0.00196 -0.00467 -0.00259 1.03287 D16 -0.99429 -0.00011 0.00260 -0.00465 -0.00194 -0.99624 D17 1.06772 0.00007 -0.00090 -0.00291 -0.00357 1.06415 D18 -1.07232 0.00014 -0.00084 -0.00189 -0.00267 -1.07500 D19 -3.10208 0.00006 -0.00020 -0.00187 -0.00202 -3.10411 D20 0.94184 -0.00031 0.01031 -0.00166 0.00802 0.94986 D21 -3.10973 -0.00019 0.01450 -0.00177 0.01257 -3.09716 D22 -1.06356 -0.00033 0.00447 -0.00716 -0.00065 -1.06421 D23 3.09580 -0.00019 0.00874 -0.00449 0.00361 3.09941 D24 -0.95577 -0.00008 0.01293 -0.00460 0.00817 -0.94760 D25 1.09040 -0.00022 0.00289 -0.00999 -0.00506 1.08535 D26 -1.07177 -0.00015 0.00630 -0.00238 0.00356 -1.06820 D27 1.15985 -0.00004 0.01049 -0.00249 0.00812 1.16797 D28 -3.07716 -0.00018 0.00045 -0.00788 -0.00511 -3.08227 D29 1.00399 -0.00027 0.01095 -0.02807 -0.01782 0.98617 D30 -2.12527 -0.00002 0.00344 0.01449 0.01763 -2.10764 D31 3.14092 -0.00033 0.01210 -0.02748 -0.01585 3.12507 D32 0.01166 -0.00009 0.00459 0.01508 0.01960 0.03126 D33 -0.99308 -0.00042 0.00925 -0.02750 -0.01827 -1.01135 D34 2.16085 -0.00018 0.00174 0.01505 0.01718 2.17803 D35 3.09619 0.00021 -0.00350 0.00831 0.00489 3.10108 D36 -0.95354 0.00020 -0.00110 0.00444 0.00407 -0.94946 D37 1.04553 0.00054 0.00359 0.01704 0.01844 1.06398 D38 0.94392 0.00010 -0.00278 0.00609 0.00345 0.94737 D39 -3.10580 0.00009 -0.00039 0.00222 0.00263 -3.10317 D40 -1.10673 0.00043 0.00430 0.01482 0.01700 -1.08973 D41 -1.17153 0.00005 0.00154 0.00384 0.00522 -1.16630 D42 1.06193 0.00004 0.00393 -0.00003 0.00440 1.06634 D43 3.06100 0.00038 0.00862 0.01257 0.01877 3.07978 D44 3.08357 0.00014 -0.00495 0.00399 -0.00101 3.08256 D45 -1.16995 0.00018 -0.00540 0.00502 -0.00039 -1.17034 D46 0.94441 0.00017 -0.00298 0.00265 -0.00055 0.94386 D47 1.06750 -0.00012 -0.00137 -0.00231 -0.00375 1.06376 D48 3.09717 -0.00007 -0.00182 -0.00128 -0.00313 3.09404 D49 -1.07166 -0.00008 0.00060 -0.00365 -0.00328 -1.07494 D50 -1.04139 0.00004 -0.00361 0.00077 -0.00295 -1.04433 D51 0.98828 0.00009 -0.00405 0.00181 -0.00233 0.98595 D52 3.10264 0.00008 -0.00163 -0.00057 -0.00248 3.10016 D53 0.00707 0.00005 -0.00750 0.00412 -0.00343 0.00364 D54 -2.21086 -0.00005 -0.00743 0.00504 -0.00237 -2.21324 D55 2.05027 0.00016 -0.00327 0.00988 0.00753 2.05781 D56 2.22746 0.00008 -0.01195 -0.00113 -0.01312 2.21433 D57 0.00953 -0.00001 -0.01188 -0.00020 -0.01207 -0.00254 D58 -2.01252 0.00019 -0.00772 0.00464 -0.00216 -2.01468 D59 -2.02941 -0.00017 -0.01440 -0.00844 -0.02389 -2.05330 D60 2.03585 -0.00026 -0.01433 -0.00751 -0.02284 2.01301 D61 0.01380 -0.00006 -0.01017 -0.00267 -0.01293 0.00086 D62 -2.23723 0.00039 0.08608 0.05949 0.14617 -2.09105 D63 1.92734 0.00041 0.09379 0.06547 0.15871 2.08605 D64 -0.18761 0.00040 0.08875 0.06833 0.15731 -0.03029 D65 0.00354 0.00003 -0.00143 0.00668 0.00524 0.00878 D66 2.13841 0.00003 -0.00164 0.00629 0.00472 2.14313 D67 -2.09765 -0.00001 -0.00310 0.00469 0.00168 -2.09597 D68 -2.13057 0.00001 0.00016 0.00498 0.00505 -2.12552 D69 0.00430 0.00000 -0.00006 0.00459 0.00453 0.00883 D70 2.05143 -0.00003 -0.00152 0.00299 0.00149 2.05292 D71 2.10602 0.00003 0.00264 0.00470 0.00723 2.11325 D72 -2.04230 0.00002 0.00242 0.00431 0.00672 -2.03558 D73 0.00483 -0.00001 0.00096 0.00271 0.00367 0.00850 D74 2.21963 -0.00039 -0.06865 -0.06229 -0.13183 2.08780 D75 0.16519 -0.00044 -0.07104 -0.06470 -0.13625 0.02895 D76 -1.94789 -0.00041 -0.07521 -0.06435 -0.13928 -2.08717 D77 -0.28718 0.00077 0.12895 0.10976 0.23851 -0.04867 D78 -2.30419 -0.00007 0.12787 0.09203 0.22117 -2.08302 D79 1.77871 -0.00030 0.13318 0.09513 0.22651 2.00521 D80 0.29681 -0.00085 -0.13526 -0.11184 -0.24747 0.04934 D81 2.31705 -0.00002 -0.13291 -0.09492 -0.22950 2.08755 D82 -1.76436 -0.00024 -0.13582 -0.09871 -0.23312 -1.99748 Item Value Threshold Converged? Maximum Force 0.001587 0.000450 NO RMS Force 0.000295 0.000300 YES Maximum Displacement 0.419684 0.001800 NO RMS Displacement 0.063899 0.001200 NO Predicted change in Energy=-4.173803D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.198263 0.162982 -0.250776 2 6 0 1.152928 0.789122 0.028143 3 6 0 -0.847030 2.457181 0.068135 4 6 0 -1.229215 1.018660 -0.215820 5 1 0 -0.257528 -0.897265 -0.442022 6 1 0 -2.262397 0.777837 -0.412416 7 6 0 0.188436 2.902122 -1.003767 8 1 0 0.481900 3.961423 -0.880428 9 1 0 -1.725365 3.131419 0.071387 10 1 0 1.973789 0.047164 -0.002596 11 6 0 -0.103839 2.491274 1.429551 12 1 0 0.247786 3.512936 1.649963 13 1 0 -0.809534 2.229642 2.237905 14 6 0 1.078769 1.495643 1.408457 15 1 0 2.028552 2.010799 1.627007 16 1 0 0.953679 0.736385 2.200707 17 6 0 1.383303 1.908509 -1.025409 18 1 0 2.373757 2.387601 -0.917337 19 8 0 1.382592 1.327495 -2.346457 20 8 0 -0.408029 2.815557 -2.312473 21 6 0 0.333058 1.899680 -3.131064 22 1 0 -0.349914 1.089633 -3.427928 23 1 0 0.794634 2.461705 -3.957946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515112 0.000000 3 C 2.405400 2.604583 0.000000 4 C 1.340250 2.405579 1.515268 0.000000 5 H 1.078986 2.248186 3.443846 2.160118 0.000000 6 H 2.159820 3.443641 2.248196 1.078939 2.612727 7 C 2.866952 2.541624 1.555357 2.485563 3.866494 8 H 3.909890 3.367384 2.220039 3.468354 4.934146 9 H 3.353722 3.711172 1.107285 2.189156 4.318383 10 H 2.189250 1.106914 3.710822 3.353879 2.462482 11 C 2.872866 2.537859 1.551434 2.478368 3.874094 12 H 3.877366 3.296778 2.194408 3.447332 4.907302 13 H 3.292153 3.287765 2.181990 2.768280 4.155029 14 C 2.481905 1.552398 2.535689 2.862268 3.306958 15 H 3.449522 2.194442 3.301260 3.872131 4.238381 16 H 2.768670 2.182319 3.278957 3.268686 3.334645 17 C 2.479570 1.554372 2.543868 2.876199 3.302276 18 H 3.465330 2.222496 3.368897 3.917593 4.235555 19 O 2.871771 2.445673 3.475292 3.384750 3.356549 20 O 3.366118 3.467205 2.447130 2.880823 4.160082 21 C 3.405066 3.447624 3.455183 3.422798 3.924619 22 H 3.313000 3.780644 3.786788 3.331043 3.587747 23 H 4.473598 4.337605 4.347920 4.492422 4.975082 6 7 8 9 10 6 H 0.000000 7 C 3.296796 0.000000 8 H 4.229116 1.106098 0.000000 9 H 2.462076 2.207072 2.543005 0.000000 10 H 4.318229 3.512920 4.279923 4.816829 0.000000 11 C 3.314828 2.485006 2.800076 2.209918 3.513013 12 H 4.246787 2.723765 2.580470 2.555539 4.209705 13 H 3.353021 3.457832 3.793529 2.519076 4.186877 14 C 3.872236 2.930819 3.416916 3.510938 2.211385 15 H 4.908328 3.331884 3.533312 4.215167 2.552345 16 H 4.144066 3.942672 4.485180 4.177017 2.523925 17 C 3.865916 1.554170 2.246777 3.516004 2.204410 18 H 4.933579 2.246738 2.461179 4.281780 2.544478 19 O 4.162761 2.389199 3.146119 4.331224 2.735406 20 O 3.346819 1.440824 2.038562 2.741884 4.321179 21 C 3.922495 2.356098 3.055864 4.001248 3.988874 22 H 3.584427 3.074328 3.927958 4.278547 4.268399 23 H 4.975101 3.047724 3.437743 4.799421 4.781758 11 12 13 14 15 11 C 0.000000 12 H 1.102731 0.000000 13 H 1.104488 1.763646 0.000000 14 C 1.546055 2.195069 2.189161 0.000000 15 H 2.194753 2.329822 2.911327 1.102378 0.000000 16 H 2.189215 2.917334 2.310870 1.104437 1.763126 17 C 2.928828 3.319820 3.944728 2.487349 2.731688 18 H 3.414251 3.518119 4.484846 2.807472 2.595155 19 O 4.221622 4.694178 5.160974 3.770936 4.083207 20 O 3.768345 4.076435 4.605479 4.218774 4.701495 21 C 4.619531 5.046592 5.499110 4.618071 5.052354 22 H 5.061645 5.658147 5.797632 5.059308 5.661980 23 H 5.461982 5.731734 6.404356 5.460064 5.737384 16 17 18 19 20 16 H 0.000000 17 C 3.459231 0.000000 18 H 3.803331 1.105535 0.000000 19 O 4.605440 1.443171 2.036815 0.000000 20 O 5.152281 2.384982 3.141318 2.328477 0.000000 21 C 5.492377 2.353056 3.050099 1.429868 1.434620 22 H 5.788409 3.073547 3.925070 2.056146 2.055829 23 H 6.397737 3.041765 3.427015 2.056459 2.068621 21 22 23 21 C 0.000000 22 H 1.100343 0.000000 23 H 1.101208 1.863730 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.619488 0.669622 1.468715 2 6 0 -0.739156 1.303169 0.097635 3 6 0 -0.750039 -1.301390 0.096120 4 6 0 -0.639754 -0.670474 1.469372 5 1 0 -0.540622 1.305238 2.337037 6 1 0 -0.540831 -1.307487 2.334553 7 6 0 0.430711 -0.779217 -0.771232 8 1 0 0.435451 -1.233619 -1.779671 9 1 0 -0.746493 -2.407734 0.141614 10 1 0 -0.726246 2.409051 0.143647 11 6 0 -2.046031 -0.767654 -0.569071 12 1 0 -2.137377 -1.154367 -1.597723 13 1 0 -2.923791 -1.151039 -0.019120 14 6 0 -2.043065 0.778380 -0.561421 15 1 0 -2.141945 1.175416 -1.585053 16 1 0 -2.914553 1.159736 -0.000299 17 6 0 0.435278 0.774945 -0.772857 18 1 0 0.445243 1.227539 -1.781453 19 8 0 1.687799 1.161200 -0.168919 20 8 0 1.679319 -1.167259 -0.165942 21 6 0 2.451075 -0.002484 0.159367 22 1 0 2.616547 -0.004898 1.247194 23 1 0 3.360491 0.001259 -0.461606 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0484768 1.1579095 1.0434956 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 387.4524136736 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\2\at3815minendopdtex2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.003082 -0.003924 0.000435 Ang= 0.57 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.111918173063 A.U. after 13 cycles NFock= 12 Conv=0.55D-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 0.000233700 -0.001908956 0.003562334 2 6 -0.000178167 -0.000394029 -0.001115146 3 6 -0.000763869 -0.000511115 -0.000263954 4 6 -0.000843392 0.001112273 -0.002752558 5 1 0.000503413 0.000515634 -0.000518948 6 1 0.000120051 0.000295904 0.001227234 7 6 -0.000572377 0.000299490 0.002380734 8 1 0.000121284 -0.000088948 -0.000390626 9 1 0.000168994 0.000050677 -0.000822835 10 1 0.000087648 -0.000030835 -0.000535968 11 6 0.000631947 -0.000314003 0.000757072 12 1 0.000063052 0.000099380 0.000015389 13 1 -0.000129346 -0.000126088 -0.000031952 14 6 -0.000240152 0.000228281 0.000279403 15 1 0.000226299 0.000162942 -0.000018955 16 1 -0.000140434 -0.000187253 -0.000054041 17 6 0.000838707 -0.000878245 0.002064158 18 1 0.000038889 0.000141662 -0.000019246 19 8 0.005061383 -0.000069036 0.001777178 20 8 -0.000359927 0.004004730 -0.001103837 21 6 -0.003871864 -0.002478080 -0.003777137 22 1 -0.000230303 -0.000285622 -0.000893425 23 1 -0.000765536 0.000361239 0.000235127 ------------------------------------------------------------------- Cartesian Forces: Max 0.005061383 RMS 0.001364085 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005188359 RMS 0.000644247 Search for a local minimum. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 DE= -7.23D-04 DEPred=-4.17D-04 R= 1.73D+00 TightC=F SS= 1.41D+00 RLast= 6.83D-01 DXNew= 4.0363D+00 2.0498D+00 Trust test= 1.73D+00 RLast= 6.83D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00016 0.00491 0.00652 0.00787 0.01475 Eigenvalues --- 0.02087 0.02789 0.02913 0.03302 0.03776 Eigenvalues --- 0.04163 0.04565 0.04646 0.04918 0.05057 Eigenvalues --- 0.05059 0.05155 0.05590 0.06832 0.06996 Eigenvalues --- 0.07765 0.07975 0.07998 0.08281 0.08500 Eigenvalues --- 0.08899 0.08945 0.09645 0.09831 0.10288 Eigenvalues --- 0.10882 0.11814 0.12370 0.15936 0.15981 Eigenvalues --- 0.16458 0.18612 0.21291 0.24449 0.25635 Eigenvalues --- 0.26973 0.27301 0.27591 0.29058 0.29934 Eigenvalues --- 0.30727 0.31139 0.31452 0.31463 0.31558 Eigenvalues --- 0.31581 0.31582 0.31583 0.31607 0.32680 Eigenvalues --- 0.35344 0.36886 0.37780 0.38348 0.39236 Eigenvalues --- 0.40476 0.56188 0.92194 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 RFO step: Lambda=-1.96792097D-04. DidBck=F Rises=F En-DIIS coefs: 0.88353 0.00000 0.00000 0.11647 Iteration 1 RMS(Cart)= 0.06874723 RMS(Int)= 0.58239240 Iteration 2 RMS(Cart)= 0.06078049 RMS(Int)= 0.52975959 Iteration 3 RMS(Cart)= 0.06917421 RMS(Int)= 0.47984105 Iteration 4 RMS(Cart)= 0.07002716 RMS(Int)= 0.43367365 Iteration 5 RMS(Cart)= 0.06644607 RMS(Int)= 0.39277926 Iteration 6 RMS(Cart)= 0.06416079 RMS(Int)= 0.35760922 Iteration 7 RMS(Cart)= 0.06246200 RMS(Int)= 0.32859089 Iteration 8 RMS(Cart)= 0.05869188 RMS(Int)= 0.30612417 Iteration 9 RMS(Cart)= 0.05315577 RMS(Int)= 0.28996424 Iteration 10 RMS(Cart)= 0.04661894 RMS(Int)= 0.27909937 Iteration 11 RMS(Cart)= 0.03997282 RMS(Int)= 0.27204245 Iteration 12 RMS(Cart)= 0.03442115 RMS(Int)= 0.26741174 Iteration 13 RMS(Cart)= 0.03054280 RMS(Int)= 0.26428146 Iteration 14 RMS(Cart)= 0.02799811 RMS(Int)= 0.26210418 Iteration 15 RMS(Cart)= 0.02627088 RMS(Int)= 0.26057309 Iteration 16 RMS(Cart)= 0.02482484 RMS(Int)= 0.25949691 Iteration 17 RMS(Cart)= 0.02354628 RMS(Int)= 0.25878020 Iteration 18 RMS(Cart)= 0.02240204 RMS(Int)= 0.25839391 Iteration 19 RMS(Cart)= 0.02139299 RMS(Int)= 0.25834410 Iteration 20 RMS(Cart)= 0.02048020 RMS(Int)= 0.25863991 Iteration 21 RMS(Cart)= 0.01966112 RMS(Int)= 0.25929341 Iteration 22 RMS(Cart)= 0.01893912 RMS(Int)= 0.26031790 Iteration 23 RMS(Cart)= 0.01831698 RMS(Int)= 0.26172711 Iteration 24 RMS(Cart)= 0.01779592 RMS(Int)= 0.26353515 Iteration 25 RMS(Cart)= 0.01737599 RMS(Int)= 0.26575667 Iteration 26 RMS(Cart)= 0.01705691 RMS(Int)= 0.26840726 Iteration 27 RMS(Cart)= 0.01597980 RMS(Int)= 0.27144784 Iteration 28 RMS(Cart)= 0.01091867 RMS(Int)= 0.27439321 Iteration 29 RMS(Cart)= 0.00624118 RMS(Int)= 0.27681498 Iteration 30 RMS(Cart)= 0.00399930 RMS(Int)= 0.27878619 Iteration 31 RMS(Cart)= 0.00341682 RMS(Int)= 0.28054944 Iteration 32 RMS(Cart)= 0.00318446 RMS(Int)= 0.28219831 Iteration 33 RMS(Cart)= 0.00279901 RMS(Int)= 0.28372236 Iteration 34 RMS(Cart)= 0.00249307 RMS(Int)= 0.28511517 Iteration 35 RMS(Cart)= 0.00222130 RMS(Int)= 0.28638600 Iteration 36 RMS(Cart)= 0.00189987 RMS(Int)= 0.28749379 Iteration 37 RMS(Cart)= 0.00170709 RMS(Int)= 0.28844976 Iteration 38 RMS(Cart)= 0.00153330 RMS(Int)= 0.28928596 Iteration 39 RMS(Cart)= 0.00137344 RMS(Int)= 0.29002321 Iteration 40 RMS(Cart)= 0.00115561 RMS(Int)= 0.29066602 Iteration 41 RMS(Cart)= 0.00080608 RMS(Int)= 0.29117904 Iteration 42 RMS(Cart)= 0.00062799 RMS(Int)= 0.29158594 Iteration 43 RMS(Cart)= 0.00049318 RMS(Int)= 0.29190782 Iteration 44 RMS(Cart)= 0.00038809 RMS(Int)= 0.29216235 Iteration 45 RMS(Cart)= 0.00030583 RMS(Int)= 0.29236362 Iteration 46 RMS(Cart)= 0.00024120 RMS(Int)= 0.29252276 Iteration 47 RMS(Cart)= 0.00019034 RMS(Int)= 0.29264860 Iteration 48 RMS(Cart)= 0.00015027 RMS(Int)= 0.29274810 Iteration 49 RMS(Cart)= 0.00011867 RMS(Int)= 0.29282678 Iteration 50 RMS(Cart)= 0.00009374 RMS(Int)= 0.29288899 Iteration 51 RMS(Cart)= 0.00007406 RMS(Int)= 0.29293819 Iteration 52 RMS(Cart)= 0.00005853 RMS(Int)= 0.29297709 Iteration 53 RMS(Cart)= 0.00004626 RMS(Int)= 0.29300785 Iteration 54 RMS(Cart)= 0.00003656 RMS(Int)= 0.29303218 Iteration 55 RMS(Cart)= 0.00002890 RMS(Int)= 0.29305141 Iteration 56 RMS(Cart)= 0.00002285 RMS(Int)= 0.29306662 Iteration 57 RMS(Cart)= 0.00001806 RMS(Int)= 0.29307865 Iteration 58 RMS(Cart)= 0.00001428 RMS(Int)= 0.29308816 Iteration 59 RMS(Cart)= 0.00001129 RMS(Int)= 0.29309568 Iteration 60 RMS(Cart)= 0.00000893 RMS(Int)= 0.29310163 Iteration 61 RMS(Cart)= 0.00000706 RMS(Int)= 0.29310633 Iteration 62 RMS(Cart)= 0.00000558 RMS(Int)= 0.29311005 Iteration 63 RMS(Cart)= 0.00000441 RMS(Int)= 0.29311299 Iteration 64 RMS(Cart)= 0.00000349 RMS(Int)= 0.29311532 Iteration 65 RMS(Cart)= 0.00000276 RMS(Int)= 0.29311716 Iteration 66 RMS(Cart)= 0.00000218 RMS(Int)= 0.29311861 Iteration 67 RMS(Cart)= 0.00000173 RMS(Int)= 0.29311976 Iteration 68 RMS(Cart)= 0.00000136 RMS(Int)= 0.29312067 Iteration 69 RMS(Cart)= 0.00000108 RMS(Int)= 0.29312139 Iteration 70 RMS(Cart)= 0.00000085 RMS(Int)= 0.29312196 Iteration 1 RMS(Cart)= 0.06266256 RMS(Int)= 0.51766398 Iteration 2 RMS(Cart)= 0.06308431 RMS(Int)= 0.46513255 Iteration 3 RMS(Cart)= 0.06967621 RMS(Int)= 0.41509327 Iteration 4 RMS(Cart)= 0.07056708 RMS(Int)= 0.36877283 Iteration 5 RMS(Cart)= 0.06730247 RMS(Int)= 0.32784310 Iteration 6 RMS(Cart)= 0.06431789 RMS(Int)= 0.29294697 Iteration 7 RMS(Cart)= 0.06277889 RMS(Int)= 0.26459059 Iteration 8 RMS(Cart)= 0.05911036 RMS(Int)= 0.24322009 Iteration 9 RMS(Cart)= 0.05360673 RMS(Int)= 0.22849693 Iteration 10 RMS(Cart)= 0.04704127 RMS(Int)= 0.21918081 Iteration 11 RMS(Cart)= 0.04045677 RMS(Int)= 0.21360133 Iteration 12 RMS(Cart)= 0.03483253 RMS(Int)= 0.21025127 Iteration 13 RMS(Cart)= 0.03093597 RMS(Int)= 0.20823621 Iteration 14 RMS(Cart)= 0.02837766 RMS(Int)= 0.20708367 Iteration 15 RMS(Cart)= 0.02653547 RMS(Int)= 0.20655194 Iteration 16 RMS(Cart)= 0.02506778 RMS(Int)= 0.20653402 Iteration 17 RMS(Cart)= 0.02372109 RMS(Int)= 0.20697227 Iteration 18 RMS(Cart)= 0.02258027 RMS(Int)= 0.20787189 Iteration 19 RMS(Cart)= 0.02155830 RMS(Int)= 0.20923731 Iteration 20 RMS(Cart)= 0.01926165 RMS(Int)= 0.21102557 Iteration 21 RMS(Cart)= 0.01526675 RMS(Int)= 0.21304659 Iteration 22 RMS(Cart)= 0.01326663 RMS(Int)= 0.21520001 Iteration 23 RMS(Cart)= 0.01169825 RMS(Int)= 0.21743759 Iteration 24 RMS(Cart)= 0.00809736 RMS(Int)= 0.21949252 Iteration 25 RMS(Cart)= 0.00505989 RMS(Int)= 0.22120698 Iteration 26 RMS(Cart)= 0.00418517 RMS(Int)= 0.22275374 Iteration 27 RMS(Cart)= 0.00370678 RMS(Int)= 0.22419811 Iteration 28 RMS(Cart)= 0.00334631 RMS(Int)= 0.22556037 Iteration 29 RMS(Cart)= 0.00304606 RMS(Int)= 0.22684803 Iteration 30 RMS(Cart)= 0.00278752 RMS(Int)= 0.22806555 Iteration 31 RMS(Cart)= 0.00256189 RMS(Int)= 0.22921679 Iteration 32 RMS(Cart)= 0.00208597 RMS(Int)= 0.23017563 Iteration 33 RMS(Cart)= 0.00179143 RMS(Int)= 0.23097177 Iteration 34 RMS(Cart)= 0.00129897 RMS(Int)= 0.23157626 Iteration 35 RMS(Cart)= 0.00096019 RMS(Int)= 0.23203289 Iteration 36 RMS(Cart)= 0.00071364 RMS(Int)= 0.23237675 Iteration 37 RMS(Cart)= 0.00053198 RMS(Int)= 0.23263552 Iteration 38 RMS(Cart)= 0.00039762 RMS(Int)= 0.23283023 Iteration 39 RMS(Cart)= 0.00029773 RMS(Int)= 0.23297672 Iteration 40 RMS(Cart)= 0.00022322 RMS(Int)= 0.23308694 Iteration 41 RMS(Cart)= 0.00016751 RMS(Int)= 0.23316985 Iteration 42 RMS(Cart)= 0.00012578 RMS(Int)= 0.23323223 Iteration 43 RMS(Cart)= 0.00009449 RMS(Int)= 0.23327916 Iteration 44 RMS(Cart)= 0.00007101 RMS(Int)= 0.23331446 Iteration 45 RMS(Cart)= 0.00005338 RMS(Int)= 0.23334102 Iteration 46 RMS(Cart)= 0.00004014 RMS(Int)= 0.23336100 Iteration 47 RMS(Cart)= 0.00003018 RMS(Int)= 0.23337603 Iteration 48 RMS(Cart)= 0.00002270 RMS(Int)= 0.23338734 Iteration 49 RMS(Cart)= 0.00001707 RMS(Int)= 0.23339584 Iteration 50 RMS(Cart)= 0.00001284 RMS(Int)= 0.23340224 Iteration 51 RMS(Cart)= 0.00000966 RMS(Int)= 0.23340706 Iteration 52 RMS(Cart)= 0.00000726 RMS(Int)= 0.23341068 Iteration 53 RMS(Cart)= 0.00000546 RMS(Int)= 0.23341340 Iteration 54 RMS(Cart)= 0.00000411 RMS(Int)= 0.23341545 Iteration 55 RMS(Cart)= 0.00000309 RMS(Int)= 0.23341699 Iteration 56 RMS(Cart)= 0.00000233 RMS(Int)= 0.23341815 Iteration 57 RMS(Cart)= 0.00000175 RMS(Int)= 0.23341903 Iteration 58 RMS(Cart)= 0.00000132 RMS(Int)= 0.23341968 Iteration 59 RMS(Cart)= 0.00000099 RMS(Int)= 0.23342018 ITry= 2 IFail=0 DXMaxC= 4.89D+00 DCOld= 4.70D+00 DXMaxT= 2.40D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.05702702 RMS(Int)= 0.45295443 Iteration 2 RMS(Cart)= 0.06560976 RMS(Int)= 0.40050972 Iteration 3 RMS(Cart)= 0.07019698 RMS(Int)= 0.35036290 Iteration 4 RMS(Cart)= 0.07109841 RMS(Int)= 0.30393558 Iteration 5 RMS(Cart)= 0.06835547 RMS(Int)= 0.26306894 Iteration 6 RMS(Cart)= 0.06443603 RMS(Int)= 0.22873020 Iteration 7 RMS(Cart)= 0.06307185 RMS(Int)= 0.20162828 Iteration 8 RMS(Cart)= 0.05951189 RMS(Int)= 0.18233132 Iteration 9 RMS(Cart)= 0.05404488 RMS(Int)= 0.17032497 Iteration 10 RMS(Cart)= 0.04745301 RMS(Int)= 0.16390731 Iteration 11 RMS(Cart)= 0.04091005 RMS(Int)= 0.16100880 Iteration 12 RMS(Cart)= 0.03523548 RMS(Int)= 0.15995855 Iteration 13 RMS(Cart)= 0.02690890 RMS(Int)= 0.15986914 Iteration 14 RMS(Cart)= 0.02138367 RMS(Int)= 0.16020006 Iteration 15 RMS(Cart)= 0.01863889 RMS(Int)= 0.16081704 Iteration 16 RMS(Cart)= 0.01650999 RMS(Int)= 0.16167419 Iteration 17 RMS(Cart)= 0.01478095 RMS(Int)= 0.16274281 Iteration 18 RMS(Cart)= 0.01327368 RMS(Int)= 0.16398252 Iteration 19 RMS(Cart)= 0.01193297 RMS(Int)= 0.16535322 Iteration 20 RMS(Cart)= 0.01073826 RMS(Int)= 0.16681844 Iteration 21 RMS(Cart)= 0.00740296 RMS(Int)= 0.16814853 Iteration 22 RMS(Cart)= 0.00497543 RMS(Int)= 0.16928919 Iteration 23 RMS(Cart)= 0.00407167 RMS(Int)= 0.17032922 Iteration 24 RMS(Cart)= 0.00356209 RMS(Int)= 0.17130086 Iteration 25 RMS(Cart)= 0.00317930 RMS(Int)= 0.17221357 Iteration 26 RMS(Cart)= 0.00285607 RMS(Int)= 0.17307041 Iteration 27 RMS(Cart)= 0.00255634 RMS(Int)= 0.17386540 Iteration 28 RMS(Cart)= 0.00206766 RMS(Int)= 0.17449826 Iteration 29 RMS(Cart)= 0.00157243 RMS(Int)= 0.17499347 Iteration 30 RMS(Cart)= 0.00120343 RMS(Int)= 0.17538171 Iteration 31 RMS(Cart)= 0.00092926 RMS(Int)= 0.17568694 Iteration 32 RMS(Cart)= 0.00072221 RMS(Int)= 0.17592736 Iteration 33 RMS(Cart)= 0.00056375 RMS(Int)= 0.17611694 Iteration 34 RMS(Cart)= 0.00044138 RMS(Int)= 0.17626652 Iteration 35 RMS(Cart)= 0.00034629 RMS(Int)= 0.17638457 Iteration 36 RMS(Cart)= 0.00027209 RMS(Int)= 0.17647776 Iteration 37 RMS(Cart)= 0.00021402 RMS(Int)= 0.17655132 Iteration 38 RMS(Cart)= 0.00016848 RMS(Int)= 0.17660940 Iteration 39 RMS(Cart)= 0.00013271 RMS(Int)= 0.17665524 Iteration 40 RMS(Cart)= 0.00010458 RMS(Int)= 0.17669143 Iteration 41 RMS(Cart)= 0.00008244 RMS(Int)= 0.17671999 Iteration 42 RMS(Cart)= 0.00006500 RMS(Int)= 0.17674254 Iteration 43 RMS(Cart)= 0.00005127 RMS(Int)= 0.17676034 Iteration 44 RMS(Cart)= 0.00004044 RMS(Int)= 0.17677439 Iteration 45 RMS(Cart)= 0.00003190 RMS(Int)= 0.17678548 Iteration 46 RMS(Cart)= 0.00002517 RMS(Int)= 0.17679423 Iteration 47 RMS(Cart)= 0.00001986 RMS(Int)= 0.17680114 Iteration 48 RMS(Cart)= 0.00001567 RMS(Int)= 0.17680659 Iteration 49 RMS(Cart)= 0.00001237 RMS(Int)= 0.17681089 Iteration 50 RMS(Cart)= 0.00000976 RMS(Int)= 0.17681429 Iteration 51 RMS(Cart)= 0.00000770 RMS(Int)= 0.17681697 Iteration 52 RMS(Cart)= 0.00000608 RMS(Int)= 0.17681909 Iteration 53 RMS(Cart)= 0.00000480 RMS(Int)= 0.17682076 Iteration 54 RMS(Cart)= 0.00000379 RMS(Int)= 0.17682208 Iteration 55 RMS(Cart)= 0.00000299 RMS(Int)= 0.17682312 Iteration 56 RMS(Cart)= 0.00000236 RMS(Int)= 0.17682394 Iteration 57 RMS(Cart)= 0.00000186 RMS(Int)= 0.17682459 Iteration 58 RMS(Cart)= 0.00000147 RMS(Int)= 0.17682510 Iteration 59 RMS(Cart)= 0.00000116 RMS(Int)= 0.17682550 Iteration 60 RMS(Cart)= 0.00000092 RMS(Int)= 0.17682582 ITry= 3 IFail=0 DXMaxC= 4.96D+00 DCOld= 4.70D+00 DXMaxT= 2.40D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.05188310 RMS(Int)= 0.38826720 Iteration 2 RMS(Cart)= 0.06782503 RMS(Int)= 0.33588565 Iteration 3 RMS(Cart)= 0.07070828 RMS(Int)= 0.28565809 Iteration 4 RMS(Cart)= 0.07162254 RMS(Int)= 0.23920917 Iteration 5 RMS(Cart)= 0.06939575 RMS(Int)= 0.19865104 Iteration 6 RMS(Cart)= 0.06454551 RMS(Int)= 0.16552787 Iteration 7 RMS(Cart)= 0.06335474 RMS(Int)= 0.14115096 Iteration 8 RMS(Cart)= 0.05990562 RMS(Int)= 0.12645326 Iteration 9 RMS(Cart)= 0.05447718 RMS(Int)= 0.12037212 Iteration 10 RMS(Cart)= 0.03723967 RMS(Int)= 0.11954119 Iteration 11 RMS(Cart)= 0.02507854 RMS(Int)= 0.11985181 Iteration 12 RMS(Cart)= 0.01940730 RMS(Int)= 0.12032910 Iteration 13 RMS(Cart)= 0.01599811 RMS(Int)= 0.12088658 Iteration 14 RMS(Cart)= 0.01367314 RMS(Int)= 0.12151874 Iteration 15 RMS(Cart)= 0.01195943 RMS(Int)= 0.12222179 Iteration 16 RMS(Cart)= 0.00995657 RMS(Int)= 0.12295848 Iteration 17 RMS(Cart)= 0.00734762 RMS(Int)= 0.12364340 Iteration 18 RMS(Cart)= 0.00545539 RMS(Int)= 0.12424406 Iteration 19 RMS(Cart)= 0.00422704 RMS(Int)= 0.12476071 Iteration 20 RMS(Cart)= 0.00329788 RMS(Int)= 0.12519507 Iteration 21 RMS(Cart)= 0.00258000 RMS(Int)= 0.12555448 Iteration 22 RMS(Cart)= 0.00202259 RMS(Int)= 0.12584858 Iteration 23 RMS(Cart)= 0.00158843 RMS(Int)= 0.12608733 Iteration 24 RMS(Cart)= 0.00117452 RMS(Int)= 0.12626572 Iteration 25 RMS(Cart)= 0.00082767 RMS(Int)= 0.12638991 Iteration 26 RMS(Cart)= 0.00056007 RMS(Int)= 0.12647104 Iteration 27 RMS(Cart)= 0.00040496 RMS(Int)= 0.12652953 Iteration 28 RMS(Cart)= 0.00029598 RMS(Int)= 0.12657242 Iteration 29 RMS(Cart)= 0.00021773 RMS(Int)= 0.12660412 Iteration 30 RMS(Cart)= 0.00016062 RMS(Int)= 0.12662760 Iteration 31 RMS(Cart)= 0.00011866 RMS(Int)= 0.12664500 Iteration 32 RMS(Cart)= 0.00008772 RMS(Int)= 0.12665790 Iteration 33 RMS(Cart)= 0.00006487 RMS(Int)= 0.12666746 Iteration 34 RMS(Cart)= 0.00004799 RMS(Int)= 0.12667454 Iteration 35 RMS(Cart)= 0.00003551 RMS(Int)= 0.12667978 Iteration 36 RMS(Cart)= 0.00002627 RMS(Int)= 0.12668367 Iteration 37 RMS(Cart)= 0.00001944 RMS(Int)= 0.12668654 Iteration 38 RMS(Cart)= 0.00001439 RMS(Int)= 0.12668867 Iteration 39 RMS(Cart)= 0.00001065 RMS(Int)= 0.12669024 Iteration 40 RMS(Cart)= 0.00000788 RMS(Int)= 0.12669141 Iteration 41 RMS(Cart)= 0.00000583 RMS(Int)= 0.12669227 Iteration 42 RMS(Cart)= 0.00000432 RMS(Int)= 0.12669291 Iteration 43 RMS(Cart)= 0.00000319 RMS(Int)= 0.12669339 Iteration 44 RMS(Cart)= 0.00000236 RMS(Int)= 0.12669374 Iteration 45 RMS(Cart)= 0.00000175 RMS(Int)= 0.12669400 Iteration 46 RMS(Cart)= 0.00000129 RMS(Int)= 0.12669419 Iteration 47 RMS(Cart)= 0.00000096 RMS(Int)= 0.12669433 ITry= 4 IFail=0 DXMaxC= 4.75D+00 DCOld= 4.70D+00 DXMaxT= 2.40D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.04748832 RMS(Int)= 0.32362609 Iteration 2 RMS(Cart)= 0.06810963 RMS(Int)= 0.27125101 Iteration 3 RMS(Cart)= 0.07111069 RMS(Int)= 0.22100433 Iteration 4 RMS(Cart)= 0.07213896 RMS(Int)= 0.17471968 Iteration 5 RMS(Cart)= 0.07042225 RMS(Int)= 0.13510513 Iteration 6 RMS(Cart)= 0.06464772 RMS(Int)= 0.10519453 Iteration 7 RMS(Cart)= 0.06362731 RMS(Int)= 0.08842778 Iteration 8 RMS(Cart)= 0.04979099 RMS(Int)= 0.08472557 Iteration 9 RMS(Cart)= 0.03520238 RMS(Int)= 0.08511680 Iteration 10 RMS(Cart)= 0.02069016 RMS(Int)= 0.08602386 Iteration 11 RMS(Cart)= 0.01027429 RMS(Int)= 0.08661401 Iteration 12 RMS(Cart)= 0.00580995 RMS(Int)= 0.08702868 Iteration 13 RMS(Cart)= 0.00322003 RMS(Int)= 0.08728397 Iteration 14 RMS(Cart)= 0.00176784 RMS(Int)= 0.08743214 Iteration 15 RMS(Cart)= 0.00096452 RMS(Int)= 0.08751543 Iteration 16 RMS(Cart)= 0.00052429 RMS(Int)= 0.08756145 Iteration 17 RMS(Cart)= 0.00028437 RMS(Int)= 0.08758662 Iteration 18 RMS(Cart)= 0.00015406 RMS(Int)= 0.08760033 Iteration 19 RMS(Cart)= 0.00008340 RMS(Int)= 0.08760777 Iteration 20 RMS(Cart)= 0.00004513 RMS(Int)= 0.08761180 Iteration 21 RMS(Cart)= 0.00002442 RMS(Int)= 0.08761398 Iteration 22 RMS(Cart)= 0.00001321 RMS(Int)= 0.08761516 Iteration 23 RMS(Cart)= 0.00000715 RMS(Int)= 0.08761580 Iteration 24 RMS(Cart)= 0.00000387 RMS(Int)= 0.08761615 Iteration 25 RMS(Cart)= 0.00000209 RMS(Int)= 0.08761634 Iteration 26 RMS(Cart)= 0.00000113 RMS(Int)= 0.08761644 Iteration 27 RMS(Cart)= 0.00000061 RMS(Int)= 0.08761649 ITry= 5 IFail=0 DXMaxC= 4.12D+00 DCOld= 4.70D+00 DXMaxT= 2.40D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.04546947 RMS(Int)= 0.25901430 Iteration 2 RMS(Cart)= 0.06848266 RMS(Int)= 0.20665240 Iteration 3 RMS(Cart)= 0.07151011 RMS(Int)= 0.15649960 Iteration 4 RMS(Cart)= 0.07264245 RMS(Int)= 0.11091259 Iteration 5 RMS(Cart)= 0.07112232 RMS(Int)= 0.07471047 Iteration 6 RMS(Cart)= 0.06127950 RMS(Int)= 0.05728365 Iteration 7 RMS(Cart)= 0.03531111 RMS(Int)= 0.05567534 Iteration 8 RMS(Cart)= 0.01055212 RMS(Int)= 0.05581419 Iteration 9 RMS(Cart)= 0.00637813 RMS(Int)= 0.05607498 Iteration 10 RMS(Cart)= 0.00393322 RMS(Int)= 0.05630031 Iteration 11 RMS(Cart)= 0.00240618 RMS(Int)= 0.05646294 Iteration 12 RMS(Cart)= 0.00146417 RMS(Int)= 0.05657115 Iteration 13 RMS(Cart)= 0.00088780 RMS(Int)= 0.05664017 Iteration 14 RMS(Cart)= 0.00053710 RMS(Int)= 0.05668318 Iteration 15 RMS(Cart)= 0.00032447 RMS(Int)= 0.05670961 Iteration 16 RMS(Cart)= 0.00019585 RMS(Int)= 0.05672573 Iteration 17 RMS(Cart)= 0.00011815 RMS(Int)= 0.05673552 Iteration 18 RMS(Cart)= 0.00007126 RMS(Int)= 0.05674144 Iteration 19 RMS(Cart)= 0.00004296 RMS(Int)= 0.05674502 Iteration 20 RMS(Cart)= 0.00002590 RMS(Int)= 0.05674718 Iteration 21 RMS(Cart)= 0.00001562 RMS(Int)= 0.05674849 Iteration 22 RMS(Cart)= 0.00000941 RMS(Int)= 0.05674927 Iteration 23 RMS(Cart)= 0.00000567 RMS(Int)= 0.05674975 Iteration 24 RMS(Cart)= 0.00000342 RMS(Int)= 0.05675003 Iteration 25 RMS(Cart)= 0.00000206 RMS(Int)= 0.05675021 Iteration 26 RMS(Cart)= 0.00000124 RMS(Int)= 0.05675031 Iteration 27 RMS(Cart)= 0.00000075 RMS(Int)= 0.05675037 ITry= 6 IFail=0 DXMaxC= 3.32D+00 DCOld= 4.12D+00 DXMaxT= 2.40D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.04625301 RMS(Int)= 0.19441493 Iteration 2 RMS(Cart)= 0.06894621 RMS(Int)= 0.14211943 Iteration 3 RMS(Cart)= 0.07190578 RMS(Int)= 0.09243161 Iteration 4 RMS(Cart)= 0.07309537 RMS(Int)= 0.05042027 Iteration 5 RMS(Cart)= 0.05879249 RMS(Int)= 0.03378994 Iteration 6 RMS(Cart)= 0.00664103 RMS(Int)= 0.03335168 Iteration 7 RMS(Cart)= 0.00053238 RMS(Int)= 0.03335489 Iteration 8 RMS(Cart)= 0.00015548 RMS(Int)= 0.03335643 Iteration 9 RMS(Cart)= 0.00005155 RMS(Int)= 0.03335699 Iteration 10 RMS(Cart)= 0.00001745 RMS(Int)= 0.03335718 Iteration 11 RMS(Cart)= 0.00000591 RMS(Int)= 0.03335725 Iteration 12 RMS(Cart)= 0.00000200 RMS(Int)= 0.03335727 Iteration 13 RMS(Cart)= 0.00000068 RMS(Int)= 0.03335728 ITry= 7 IFail=0 DXMaxC= 2.44D+00 DCOld= 3.32D+00 DXMaxT= 2.40D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86315 0.00000 0.00048 -0.01277 -0.00917 2.85398 R2 2.53270 0.00157 0.00065 -0.03397 -0.02387 2.50883 R3 2.03899 -0.00044 -0.00033 0.01371 0.00515 2.04414 R4 2.09176 0.00010 0.00023 0.00309 0.00147 2.09323 R5 2.93361 0.00020 0.00131 -0.00881 0.00371 2.93732 R6 2.93734 0.00027 -0.00034 0.04948 0.01707 2.95441 R7 2.86344 -0.00016 0.00038 -0.02334 -0.01354 2.84990 R8 2.93920 0.00001 -0.00058 0.07014 0.02586 2.96505 R9 2.09246 -0.00011 0.00007 0.00564 0.00233 2.09479 R10 2.93179 0.00085 0.00145 -0.01477 0.00082 2.93261 R11 2.03890 -0.00040 -0.00033 0.01236 0.00461 2.04351 R12 2.09022 -0.00010 -0.00051 0.02782 0.01062 2.10084 R13 2.93695 0.00142 0.00098 -0.08722 -0.03021 2.90674 R14 2.72276 0.00235 0.00235 -0.12079 -0.04600 2.67676 R15 2.08386 0.00012 0.00016 0.01032 0.00428 2.08814 R16 2.08718 0.00009 0.00022 -0.00284 -0.00091 2.08627 R17 2.92162 -0.00022 0.00077 0.01963 0.02540 2.94703 R18 2.08319 0.00027 0.00027 0.00555 0.00249 2.08568 R19 2.08708 0.00011 0.00025 -0.00024 0.00016 2.08724 R20 2.08916 0.00009 -0.00025 0.01687 0.00650 2.09566 R21 2.72720 0.00120 0.00123 -0.08749 -0.02955 2.69765 R22 2.70206 0.00519 0.00494 -0.09312 -0.03812 2.66394 R23 2.71104 0.00225 0.00075 -0.06908 -0.03572 2.67532 R24 2.07935 0.00059 -0.00044 0.03657 0.01418 2.09353 R25 2.08098 -0.00031 -0.00082 0.02359 0.00862 2.08960 A1 2.00133 -0.00010 0.00008 -0.00159 0.00291 2.00424 A2 2.08025 -0.00036 -0.00084 0.06940 0.02100 2.10125 A3 2.20152 0.00048 0.00072 -0.07197 -0.03218 2.16934 A4 1.95975 -0.00001 -0.00038 0.01112 -0.00382 1.95593 A5 1.88511 -0.00049 -0.00169 0.02794 0.00864 1.89376 A6 1.88075 0.00061 0.00222 -0.04611 -0.00601 1.87474 A7 1.94462 0.00021 0.00112 0.00094 0.01124 1.95586 A8 1.93262 -0.00015 -0.00051 -0.02709 -0.01037 1.92225 A9 1.85667 -0.00017 -0.00077 0.03402 0.00021 1.85687 A10 1.88636 0.00059 0.00078 0.03631 0.02469 1.91105 A11 1.95903 0.00002 -0.00023 -0.00658 -0.01041 1.94861 A12 1.88192 -0.00046 -0.00108 -0.01130 -0.00566 1.87626 A13 1.93470 -0.00043 -0.00088 -0.01204 -0.00485 1.92985 A14 1.85413 -0.00010 0.00018 -0.01143 -0.01692 1.83721 A15 1.94338 0.00038 0.00125 0.00572 0.01335 1.95673 A16 2.00092 -0.00005 0.00008 -0.00208 0.00239 2.00331 A17 2.20105 0.00047 0.00091 -0.07453 -0.03191 2.16913 A18 2.08010 -0.00039 -0.00089 0.06869 0.02382 2.10392 A19 1.95385 0.00036 0.00219 -0.10632 -0.05641 1.89743 A20 1.91616 -0.00024 0.00001 0.00857 0.00396 1.92012 A21 1.91048 -0.00010 -0.00219 0.18283 0.10902 2.01949 A22 1.99308 -0.00019 -0.00181 0.06082 0.04588 2.03897 A23 1.84279 -0.00044 0.00218 -0.14791 -0.03820 1.80459 A24 1.84129 0.00062 -0.00058 0.01438 -0.05747 1.78382 A25 1.92677 -0.00005 -0.00003 0.01398 0.00645 1.93323 A26 1.90812 -0.00010 -0.00067 0.03651 0.01494 1.92306 A27 1.91803 0.00017 0.00011 -0.02351 -0.01253 1.90550 A28 1.85138 0.00007 0.00031 -0.01825 -0.00755 1.84382 A29 1.93420 -0.00015 0.00025 -0.00065 0.00449 1.93869 A30 1.92428 0.00006 0.00002 -0.00689 -0.00524 1.91904 A31 1.91958 0.00017 -0.00022 -0.00039 -0.00279 1.91680 A32 1.92602 0.00001 0.00012 0.00298 0.00187 1.92788 A33 1.90747 -0.00021 -0.00046 0.02944 0.01220 1.91968 A34 1.93413 -0.00015 0.00022 -0.00677 0.00201 1.93614 A35 1.92441 0.00007 0.00003 -0.00831 -0.00639 1.91802 A36 1.85108 0.00010 0.00031 -0.01686 -0.00683 1.84425 A37 1.91455 0.00009 0.00025 -0.01102 -0.00386 1.91069 A38 1.95909 0.00012 0.00085 -0.03913 -0.02985 1.92924 A39 1.90757 0.00021 -0.00087 0.12105 0.08523 1.99280 A40 1.99365 -0.00016 -0.00178 0.06793 0.04697 2.04062 A41 1.84394 -0.00008 -0.00111 0.01385 -0.05623 1.78771 A42 1.83837 -0.00019 0.00260 -0.14829 -0.03918 1.79919 A43 1.91936 0.00058 -0.00384 0.04239 -0.18531 1.73405 A44 1.92067 0.00037 -0.00412 0.05385 -0.19891 1.72176 A45 1.89815 -0.00143 -0.00440 0.03976 -0.17281 1.72533 A46 1.88498 0.00106 0.00114 0.11762 0.06797 1.95295 A47 1.88452 0.00051 0.00137 -0.15099 0.00282 1.88734 A48 1.87894 0.00112 0.00059 0.11045 0.06553 1.94448 A49 1.89563 -0.00095 0.00097 -0.11481 0.01467 1.91030 A50 2.01895 -0.00040 -0.00009 0.00320 0.00119 2.02014 D1 3.13362 0.00059 0.00293 -0.08419 -0.02327 3.11035 D2 0.98258 0.00067 0.00293 -0.11234 -0.04113 0.94145 D3 -1.01668 0.00081 0.00358 -0.14272 -0.04264 -1.05931 D4 0.00539 -0.00012 -0.00204 0.23385 0.09603 0.10142 D5 -2.14564 -0.00004 -0.00204 0.20569 0.07816 -2.06748 D6 2.13828 0.00010 -0.00140 0.17531 0.07665 2.21494 D7 0.02079 -0.00053 -0.00256 0.16319 0.06272 0.08351 D8 3.11074 0.00005 0.00032 -0.01666 -0.01078 3.09997 D9 -3.13525 0.00022 0.00284 -0.17929 -0.06138 3.08656 D10 -0.04530 0.00080 0.00573 -0.35914 -0.13487 -0.18017 D11 -0.95096 -0.00032 -0.00077 0.00115 0.00273 -0.94824 D12 -3.09011 -0.00025 -0.00098 0.00794 0.00083 -3.08929 D13 1.16396 -0.00026 -0.00116 0.00939 0.00083 1.16480 D14 -3.11117 -0.00011 0.00013 -0.03271 -0.00602 -3.11718 D15 1.03287 -0.00004 -0.00007 -0.02592 -0.00792 1.02496 D16 -0.99624 -0.00005 -0.00025 -0.02447 -0.00791 -1.00415 D17 1.06415 0.00006 0.00061 -0.02173 0.00004 1.06419 D18 -1.07500 0.00013 0.00040 -0.01494 -0.00186 -1.07686 D19 -3.10411 0.00012 0.00022 -0.01349 -0.00186 -3.10596 D20 0.94986 -0.00036 -0.00258 0.07154 0.01398 0.96384 D21 -3.09716 -0.00041 -0.00409 0.12272 0.04998 -3.04717 D22 -1.06421 -0.00043 -0.00091 -0.00702 0.03590 -1.02831 D23 3.09941 -0.00007 -0.00190 0.03778 -0.00101 3.09840 D24 -0.94760 -0.00011 -0.00340 0.08896 0.03500 -0.91260 D25 1.08535 -0.00014 -0.00023 -0.04078 0.02092 1.10626 D26 -1.06820 0.00000 -0.00131 0.04452 0.00679 -1.06141 D27 1.16797 -0.00005 -0.00281 0.09569 0.04279 1.21076 D28 -3.08227 -0.00007 0.00037 -0.03404 0.02871 -3.05356 D29 0.98617 0.00022 0.00085 -0.13168 -0.06324 0.92293 D30 -2.10764 -0.00034 -0.00185 0.03914 0.00901 -2.09863 D31 3.12507 0.00011 0.00013 -0.12594 -0.05907 3.06600 D32 0.03126 -0.00046 -0.00257 0.04488 0.01318 0.04444 D33 -1.01135 0.00028 0.00080 -0.13086 -0.05292 -1.06427 D34 2.17803 -0.00028 -0.00190 0.03996 0.01933 2.19736 D35 3.10108 0.00030 0.00052 0.05708 0.01729 3.11837 D36 -0.94946 0.00013 -0.00018 0.06258 0.03760 -0.91186 D37 1.06398 0.00069 -0.00208 0.18811 0.03403 1.09801 D38 0.94737 0.00015 0.00085 0.04865 0.01682 0.96419 D39 -3.10317 -0.00002 0.00015 0.05415 0.03713 -3.06604 D40 -1.08973 0.00054 -0.00175 0.17967 0.03356 -1.05617 D41 -1.16630 0.00000 -0.00027 0.05567 0.01379 -1.15251 D42 1.06634 -0.00017 -0.00097 0.06117 0.03411 1.10044 D43 3.07978 0.00039 -0.00287 0.18669 0.03053 3.11031 D44 3.08256 0.00019 0.00136 -0.00082 0.00206 3.08462 D45 -1.17034 0.00019 0.00132 0.00659 0.00557 -1.16477 D46 0.94386 0.00031 0.00099 0.00648 0.00058 0.94444 D47 1.06376 -0.00022 0.00089 -0.03163 -0.01532 1.04843 D48 3.09404 -0.00022 0.00085 -0.02423 -0.01181 3.08223 D49 -1.07494 -0.00010 0.00052 -0.02434 -0.01680 -1.09174 D50 -1.04433 0.00015 0.00113 -0.01307 -0.00630 -1.05063 D51 0.98595 0.00015 0.00109 -0.00566 -0.00279 0.98316 D52 3.10016 0.00026 0.00076 -0.00577 -0.00778 3.09238 D53 0.00364 -0.00001 0.00132 -0.05968 -0.02260 -0.01896 D54 -2.21324 -0.00012 0.00136 -0.05117 -0.01612 -2.22935 D55 2.05781 0.00024 -0.00018 0.08473 0.04416 2.10197 D56 2.21433 0.00013 0.00285 -0.14819 -0.05981 2.15452 D57 -0.00254 0.00001 0.00289 -0.13969 -0.05334 -0.05588 D58 -2.01468 0.00038 0.00135 -0.00378 0.00694 -2.00774 D59 -2.05330 -0.00011 0.00419 -0.28699 -0.12018 -2.17348 D60 2.01301 -0.00023 0.00423 -0.27848 -0.11370 1.89930 D61 0.00086 0.00014 0.00269 -0.14258 -0.05343 -0.05256 D62 -2.09105 0.00049 -0.02976 1.78649 0.65099 -1.44006 D63 2.08605 0.00037 -0.03243 1.90037 0.68479 2.77084 D64 -0.03029 0.00050 -0.03113 1.89636 0.67632 0.64602 D65 0.00878 -0.00010 -0.00062 0.02910 0.01098 0.01976 D66 2.14313 -0.00008 -0.00047 0.02806 0.01279 2.15592 D67 -2.09597 0.00000 0.00007 -0.00195 0.00170 -2.09426 D68 -2.12552 -0.00005 -0.00082 0.02785 0.00838 -2.11714 D69 0.00883 -0.00002 -0.00067 0.02681 0.01019 0.01902 D70 2.05292 0.00005 -0.00013 -0.00319 -0.00090 2.05202 D71 2.11325 -0.00008 -0.00137 0.05496 0.01818 2.13143 D72 -2.03558 -0.00006 -0.00122 0.05392 0.01998 -2.01560 D73 0.00850 0.00002 -0.00068 0.02392 0.00890 0.01740 D74 2.08780 -0.00059 0.02564 -1.61022 -0.58964 1.49816 D75 0.02895 -0.00076 0.02637 -1.66574 -0.59447 -0.56552 D76 -2.08717 -0.00045 0.02769 -1.67731 -0.60442 -2.69159 D77 -0.04867 0.00113 -0.04658 2.89604 1.05584 1.00717 D78 -2.08302 -0.00001 -0.04556 2.68043 1.04053 -1.04250 D79 2.00521 -0.00050 -0.04708 2.69769 0.99048 2.99570 D80 0.04934 -0.00106 0.04834 -2.99767 -1.09405 -1.04472 D81 2.08755 0.00004 0.04770 -2.77805 -1.07618 1.01138 D82 -1.99748 -0.00034 0.04861 -2.77584 -1.01771 -3.01520 Item Value Threshold Converged? Maximum Force 0.005188 0.000450 NO RMS Force 0.000644 0.000300 NO Maximum Displacement 2.441064 0.001800 NO RMS Displacement 0.303194 0.001200 NO Predicted change in Energy=-1.590480D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.131467 0.237858 -0.501618 2 6 0 1.190165 0.832578 -0.076787 3 6 0 -0.812445 2.485209 -0.053190 4 6 0 -1.164529 1.068946 -0.433472 5 1 0 -0.213146 -0.820030 -0.712105 6 1 0 -2.171465 0.815049 -0.735128 7 6 0 0.313458 3.018942 -1.006792 8 1 0 0.545684 4.070553 -0.730933 9 1 0 -1.698847 3.150020 -0.086750 10 1 0 2.013043 0.092387 -0.121153 11 6 0 -0.167008 2.442941 1.357456 12 1 0 0.166249 3.450247 1.666154 13 1 0 -0.914036 2.133202 2.109013 14 6 0 1.024657 1.437043 1.345631 15 1 0 1.959019 1.928853 1.666935 16 1 0 0.843919 0.631587 2.079482 17 6 0 1.492710 2.031691 -1.033257 18 1 0 2.500303 2.447526 -0.829142 19 8 0 1.563836 1.674986 -2.413677 20 8 0 -0.033271 3.108101 -2.377283 21 6 0 0.195770 1.759750 -2.743005 22 1 0 -0.418995 1.066105 -2.136172 23 1 0 0.098462 1.653962 -3.839392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510260 0.000000 3 C 2.390691 2.596573 0.000000 4 C 1.327617 2.393257 1.508104 0.000000 5 H 1.081713 2.259209 3.423146 2.133307 0.000000 6 H 2.132901 3.425534 2.258630 1.081379 2.551279 7 C 2.861395 2.532530 1.569039 2.513090 3.886111 8 H 3.898804 3.365671 2.194805 3.467413 4.949140 9 H 3.333089 3.703651 1.108517 2.176369 4.284819 10 H 2.182851 1.107691 3.703188 3.338889 2.477428 11 C 2.884408 2.547987 1.551869 2.467860 3.864220 12 H 3.886813 3.307331 2.201201 3.442382 4.902584 13 H 3.319659 3.301061 2.193024 2.767602 4.143855 14 C 2.487368 1.554363 2.535803 2.844862 3.295575 15 H 3.454304 2.198526 3.308984 3.861049 4.234913 16 H 2.787200 2.193121 3.275324 3.246550 3.319268 17 C 2.477585 1.563407 2.545575 2.889211 3.338472 18 H 3.451973 2.211460 3.402620 3.935483 4.248932 19 O 2.931785 2.512039 3.446023 3.425270 3.504015 20 O 3.430168 3.459347 2.529133 3.035835 4.270291 21 C 2.728929 2.992857 2.962751 2.767954 3.308631 22 H 1.854840 2.623929 2.550975 1.858768 2.372308 23 H 3.633036 4.002959 3.981965 3.679359 3.999707 6 7 8 9 10 6 H 0.000000 7 C 3.332535 0.000000 8 H 4.240428 1.111717 0.000000 9 H 2.468979 2.216535 2.510034 0.000000 10 H 4.290608 3.498238 4.283782 4.809203 0.000000 11 C 3.323672 2.480381 2.741973 2.220861 3.530441 12 H 4.263254 2.711519 2.504950 2.577090 4.228516 13 H 3.377543 3.464032 3.734890 2.543861 4.207893 14 C 3.864147 2.922687 3.387758 3.521858 2.221816 15 H 4.906258 3.323399 3.512003 4.236348 2.563744 16 H 4.128951 3.937758 4.451276 4.183387 2.549585 17 C 3.872374 1.538181 2.268307 3.511776 2.205353 18 H 4.949670 2.267237 2.542518 4.321747 2.507061 19 O 4.184435 2.312788 3.099517 4.270294 2.821715 20 O 3.539299 1.416480 1.992981 2.832391 4.286263 21 C 3.244663 2.147988 3.083940 3.546564 3.599541 22 H 2.257677 2.371827 3.454275 3.190745 3.305033 23 H 3.936089 3.151669 3.962631 4.421632 4.464240 11 12 13 14 15 11 C 0.000000 12 H 1.104998 0.000000 13 H 1.104005 1.760042 0.000000 14 C 1.559498 2.211920 2.196798 0.000000 15 H 2.209085 2.351312 2.914042 1.103696 0.000000 16 H 2.196429 2.928297 2.312169 1.104519 1.759699 17 C 2.939269 3.325451 3.959368 2.496356 2.742090 18 H 3.449026 3.560865 4.515447 2.815714 2.606225 19 O 4.219837 4.663671 5.177310 3.805224 4.107555 20 O 3.795866 4.062789 4.674722 4.215653 4.659994 21 C 4.172786 4.722218 4.991315 4.184273 4.752390 22 H 3.763591 4.525963 4.405152 3.787438 4.567594 23 H 5.263097 5.791569 6.052962 5.271561 5.818666 16 17 18 19 20 16 H 0.000000 17 C 3.474244 0.000000 18 H 3.808062 1.108975 0.000000 19 O 4.668559 1.427535 1.996131 0.000000 20 O 5.173523 2.300800 3.041725 2.146134 0.000000 21 C 4.994921 2.163156 3.073561 1.409698 1.415719 22 H 4.422161 2.409024 3.484100 2.092694 2.092048 23 H 6.052605 3.156105 3.931944 2.044609 2.066310 21 22 23 21 C 0.000000 22 H 1.107848 0.000000 23 H 1.105768 1.874645 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.503310 0.721409 1.429535 2 6 0 -0.684289 1.304699 0.048265 3 6 0 -0.682659 -1.289890 0.149727 4 6 0 -0.560673 -0.603717 1.487135 5 1 0 -0.464272 1.368007 2.295844 6 1 0 -0.414543 -1.181059 2.389744 7 6 0 0.459589 -0.788665 -0.802075 8 1 0 0.372154 -1.319851 -1.774757 9 1 0 -0.648708 -2.393196 0.251580 10 1 0 -0.660064 2.412085 0.057717 11 6 0 -2.002934 -0.804069 -0.505370 12 1 0 -2.118023 -1.230935 -1.518070 13 1 0 -2.870908 -1.168185 0.071576 14 6 0 -2.009453 0.754785 -0.549712 15 1 0 -2.147288 1.119317 -1.582313 16 1 0 -2.871307 1.143438 0.021357 17 6 0 0.468867 0.748766 -0.849182 18 1 0 0.442920 1.220493 -1.852489 19 8 0 1.779417 1.062661 -0.378243 20 8 0 1.780714 -1.083463 -0.384774 21 6 0 1.963301 -0.009066 0.518882 22 1 0 1.194661 -0.016552 1.316669 23 1 0 3.013688 0.007338 0.864051 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0418898 1.2252416 1.1342105 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 393.1592234755 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\2\at3815minendopdtex2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999863 0.015401 0.006103 -0.000336 Ang= 1.90 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.640903756832E-01 A.U. after 13 cycles NFock= 12 Conv=0.83D-08 -V/T= 0.9983 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 0.013759372 -0.032205165 0.033452589 2 6 0.005573958 0.000866295 -0.003309139 3 6 -0.001399536 0.006070965 0.001532964 4 6 -0.026661099 0.011526563 0.009210952 5 1 0.004012229 -0.000744200 -0.002393969 6 1 -0.003311927 0.002000247 0.005116333 7 6 -0.005480051 0.038146493 0.037180279 8 1 0.003928461 -0.001782788 0.000711684 9 1 0.001439303 0.000613561 0.000377099 10 1 -0.000073977 0.000406734 0.001081361 11 6 0.005193818 -0.004254745 0.000509999 12 1 0.000321685 -0.001478250 -0.001087113 13 1 -0.000338606 -0.000316274 -0.000971065 14 6 -0.004376201 0.003379169 -0.000624532 15 1 -0.000870235 0.000347499 -0.001064462 16 1 -0.000269381 -0.000251006 -0.001246980 17 6 0.037128488 -0.001938016 0.030194001 18 1 -0.002157356 0.002893619 0.002037722 19 8 0.023961076 -0.030644143 0.002490977 20 8 -0.036782457 0.016354577 -0.003093662 21 6 -0.011330384 -0.010231717 -0.077840927 22 1 -0.002599104 -0.000960699 -0.035767762 23 1 0.000331924 0.002201278 0.003503651 ------------------------------------------------------------------- Cartesian Forces: Max 0.077840927 RMS 0.016791059 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.061233039 RMS 0.015266181 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 11 10 DE= 4.78D-02 DEPred=-1.59D-02 R=-3.01D+00 Trust test=-3.01D+00 RLast= 3.04D+00 DXMaxT set to 1.20D+00 ITU= -1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.54087. Iteration 1 RMS(Cart)= 0.06912860 RMS(Int)= 0.07643439 Iteration 2 RMS(Cart)= 0.07419848 RMS(Int)= 0.02805906 Iteration 3 RMS(Cart)= 0.03964029 RMS(Int)= 0.00873815 Iteration 4 RMS(Cart)= 0.00220473 RMS(Int)= 0.00848024 Iteration 5 RMS(Cart)= 0.00000739 RMS(Int)= 0.00848024 Iteration 6 RMS(Cart)= 0.00000004 RMS(Int)= 0.00848024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85398 0.00343 0.00496 0.00000 0.00592 2.85989 R2 2.50883 0.03555 0.01291 0.00000 0.01526 2.52409 R3 2.04414 0.00089 -0.00279 0.00000 -0.00279 2.04135 R4 2.09323 -0.00037 -0.00079 0.00000 -0.00079 2.09244 R5 2.93732 -0.00288 -0.00201 0.00000 -0.00362 2.93370 R6 2.95441 0.01918 -0.00923 0.00000 -0.00850 2.94591 R7 2.84990 0.00638 0.00732 0.00000 0.00832 2.85822 R8 2.96505 0.01727 -0.01398 0.00000 -0.01332 2.95174 R9 2.09479 -0.00079 -0.00126 0.00000 -0.00126 2.09353 R10 2.93261 -0.00173 -0.00044 0.00000 -0.00182 2.93079 R11 2.04351 0.00119 -0.00249 0.00000 -0.00249 2.04102 R12 2.10084 -0.00069 -0.00574 0.00000 -0.00574 2.09510 R13 2.90674 0.04231 0.01634 0.00000 0.01681 2.92355 R14 2.67676 0.06123 0.02488 0.00000 0.02539 2.70215 R15 2.08814 -0.00155 -0.00232 0.00000 -0.00232 2.08583 R16 2.08627 -0.00034 0.00049 0.00000 0.00049 2.08676 R17 2.94703 -0.00714 -0.01374 0.00000 -0.01815 2.92887 R18 2.08568 -0.00089 -0.00135 0.00000 -0.00135 2.08434 R19 2.08724 -0.00060 -0.00008 0.00000 -0.00008 2.08715 R20 2.09566 -0.00050 -0.00352 0.00000 -0.00352 2.09214 R21 2.69765 0.05728 0.01598 0.00000 0.01463 2.71228 R22 2.66394 0.03714 0.02062 0.00000 0.02128 2.68522 R23 2.67532 0.03364 0.01932 0.00000 0.02125 2.69657 R24 2.09353 -0.01755 -0.00767 0.00000 -0.00767 2.08586 R25 2.08960 -0.00371 -0.00466 0.00000 -0.00466 2.08494 A1 2.00424 -0.00268 -0.00157 0.00000 -0.00237 2.00187 A2 2.10125 -0.00237 -0.01136 0.00000 -0.01005 2.09120 A3 2.16934 0.00568 0.01740 0.00000 0.01847 2.18782 A4 1.95593 -0.00138 0.00207 0.00000 0.00393 1.95986 A5 1.89376 -0.01229 -0.00468 0.00000 -0.00449 1.88927 A6 1.87474 0.02338 0.00325 0.00000 0.00095 1.87569 A7 1.95586 0.00345 -0.00608 0.00000 -0.00851 1.94735 A8 1.92225 -0.00307 0.00561 0.00000 0.00512 1.92736 A9 1.85687 -0.00970 -0.00011 0.00000 0.00319 1.86006 A10 1.91105 0.02266 -0.01335 0.00000 -0.01537 1.89567 A11 1.94861 -0.00082 0.00563 0.00000 0.00743 1.95604 A12 1.87626 -0.01259 0.00306 0.00000 0.00300 1.87926 A13 1.92985 -0.00425 0.00262 0.00000 0.00210 1.93195 A14 1.83721 -0.00892 0.00915 0.00000 0.01245 1.84966 A15 1.95673 0.00394 -0.00722 0.00000 -0.00968 1.94705 A16 2.00331 -0.00274 -0.00130 0.00000 -0.00211 2.00120 A17 2.16913 0.00503 0.01726 0.00000 0.01805 2.18718 A18 2.10392 -0.00222 -0.01288 0.00000 -0.01215 2.09177 A19 1.89743 -0.00914 0.03051 0.00000 0.03395 1.93138 A20 1.92012 -0.00580 -0.00214 0.00000 -0.00269 1.91743 A21 2.01949 0.03077 -0.05896 0.00000 -0.06978 1.94971 A22 2.03897 0.00632 -0.02482 0.00000 -0.02970 2.00926 A23 1.80459 -0.00824 0.02066 0.00000 0.01585 1.82044 A24 1.78382 -0.01120 0.03109 0.00000 0.04787 1.83169 A25 1.93323 -0.00197 -0.00349 0.00000 -0.00372 1.92951 A26 1.92306 -0.00201 -0.00808 0.00000 -0.00833 1.91473 A27 1.90550 0.00577 0.00678 0.00000 0.00760 1.91310 A28 1.84382 0.00143 0.00409 0.00000 0.00423 1.84805 A29 1.93869 -0.00189 -0.00243 0.00000 -0.00346 1.93523 A30 1.91904 -0.00161 0.00283 0.00000 0.00336 1.92240 A31 1.91680 0.00653 0.00151 0.00000 0.00205 1.91884 A32 1.92788 -0.00177 -0.00101 0.00000 -0.00114 1.92675 A33 1.91968 -0.00284 -0.00660 0.00000 -0.00679 1.91288 A34 1.93614 -0.00229 -0.00109 0.00000 -0.00209 1.93405 A35 1.91802 -0.00155 0.00345 0.00000 0.00414 1.92216 A36 1.84425 0.00160 0.00369 0.00000 0.00378 1.84804 A37 1.91069 -0.00471 0.00209 0.00000 0.00173 1.91243 A38 1.92924 -0.00997 0.01614 0.00000 0.01936 1.94860 A39 1.99280 0.03226 -0.04610 0.00000 -0.05602 1.93678 A40 2.04062 0.00635 -0.02540 0.00000 -0.02979 2.01083 A41 1.78771 -0.01116 0.03041 0.00000 0.04584 1.83355 A42 1.79919 -0.00993 0.02119 0.00000 0.01666 1.81585 A43 1.73405 0.05091 0.10023 0.00000 0.15448 1.88853 A44 1.72176 0.05080 0.10759 0.00000 0.16544 1.88720 A45 1.72533 -0.02590 0.09347 0.00000 0.14172 1.86705 A46 1.95295 0.00016 -0.03676 0.00000 -0.04718 1.90576 A47 1.88734 0.02206 -0.00152 0.00000 -0.01287 1.87447 A48 1.94448 -0.00054 -0.03545 0.00000 -0.04594 1.89854 A49 1.91030 0.01901 -0.00793 0.00000 -0.01885 1.89145 A50 2.02014 -0.01501 -0.00064 0.00000 0.00060 2.02074 D1 3.11035 0.00020 0.01258 0.00000 0.01069 3.12104 D2 0.94145 0.00557 0.02225 0.00000 0.02208 0.96353 D3 -1.05931 0.01105 0.02306 0.00000 0.02011 -1.03921 D4 0.10142 -0.00525 -0.05194 0.00000 -0.05305 0.04837 D5 -2.06748 0.00013 -0.04228 0.00000 -0.04166 -2.10914 D6 2.21494 0.00560 -0.04146 0.00000 -0.04363 2.17131 D7 0.08351 -0.00268 -0.03392 0.00000 -0.03389 0.04962 D8 3.09997 -0.00220 0.00583 0.00000 0.00700 3.10697 D9 3.08656 0.00228 0.03320 0.00000 0.03133 3.11789 D10 -0.18017 0.00276 0.07295 0.00000 0.07222 -0.10795 D11 -0.94824 -0.00815 -0.00147 0.00000 -0.00225 -0.95048 D12 -3.08929 -0.00848 -0.00045 0.00000 -0.00024 -3.08952 D13 1.16480 -0.00770 -0.00045 0.00000 -0.00015 1.16465 D14 -3.11718 0.00010 0.00325 0.00000 0.00167 -3.11551 D15 1.02496 -0.00024 0.00428 0.00000 0.00368 1.02864 D16 -1.00415 0.00054 0.00428 0.00000 0.00377 -1.00038 D17 1.06419 0.00809 -0.00002 0.00000 -0.00170 1.06249 D18 -1.07686 0.00776 0.00101 0.00000 0.00031 -1.07655 D19 -3.10596 0.00854 0.00101 0.00000 0.00040 -3.10556 D20 0.96384 -0.00834 -0.00756 0.00000 -0.00461 0.95922 D21 -3.04717 -0.01143 -0.02703 0.00000 -0.02764 -3.07481 D22 -1.02831 -0.01039 -0.01942 0.00000 -0.02941 -1.05772 D23 3.09840 0.00290 0.00055 0.00000 0.00393 3.10234 D24 -0.91260 -0.00020 -0.01893 0.00000 -0.01909 -0.93170 D25 1.10626 0.00085 -0.01131 0.00000 -0.02086 1.08540 D26 -1.06141 -0.00063 -0.00367 0.00000 -0.00147 -1.06288 D27 1.21076 -0.00372 -0.02315 0.00000 -0.02449 1.18627 D28 -3.05356 -0.00268 -0.01553 0.00000 -0.02627 -3.07982 D29 0.92293 -0.00688 0.03421 0.00000 0.03733 0.96025 D30 -2.09863 -0.00791 -0.00487 0.00000 -0.00346 -2.10209 D31 3.06600 0.00304 0.03195 0.00000 0.03421 3.10021 D32 0.04444 0.00200 -0.00713 0.00000 -0.00657 0.03787 D33 -1.06427 -0.00114 0.02862 0.00000 0.02890 -1.03537 D34 2.19736 -0.00218 -0.01046 0.00000 -0.01189 2.18547 D35 3.11837 0.01213 -0.00935 0.00000 -0.00850 3.10987 D36 -0.91186 0.00924 -0.02034 0.00000 -0.02366 -0.93552 D37 1.09801 0.01022 -0.01841 0.00000 -0.00822 1.08978 D38 0.96419 0.00053 -0.00910 0.00000 -0.00879 0.95540 D39 -3.06604 -0.00236 -0.02008 0.00000 -0.02395 -3.08999 D40 -1.05617 -0.00138 -0.01815 0.00000 -0.00851 -1.06469 D41 -1.15251 0.00352 -0.00746 0.00000 -0.00589 -1.15840 D42 1.10044 0.00063 -0.01845 0.00000 -0.02105 1.07940 D43 3.11031 0.00161 -0.01651 0.00000 -0.00561 3.10470 D44 3.08462 0.00769 -0.00111 0.00000 -0.00121 3.08341 D45 -1.16477 0.00705 -0.00301 0.00000 -0.00326 -1.16803 D46 0.94444 0.00747 -0.00031 0.00000 0.00048 0.94492 D47 1.04843 -0.00808 0.00829 0.00000 0.00892 1.05735 D48 3.08223 -0.00873 0.00639 0.00000 0.00687 3.08910 D49 -1.09174 -0.00831 0.00909 0.00000 0.01061 -1.08114 D50 -1.05063 0.00051 0.00341 0.00000 0.00396 -1.04667 D51 0.98316 -0.00014 0.00151 0.00000 0.00191 0.98507 D52 3.09238 0.00028 0.00421 0.00000 0.00565 3.09803 D53 -0.01896 0.00004 0.01222 0.00000 0.01231 -0.00664 D54 -2.22935 0.01291 0.00872 0.00000 0.00824 -2.22112 D55 2.10197 0.02916 -0.02389 0.00000 -0.02693 2.07504 D56 2.15452 -0.01252 0.03235 0.00000 0.03292 2.18744 D57 -0.05588 0.00034 0.02885 0.00000 0.02885 -0.02703 D58 -2.00774 0.01660 -0.00375 0.00000 -0.00632 -2.01406 D59 -2.17348 -0.02676 0.06500 0.00000 0.06838 -2.10510 D60 1.89930 -0.01389 0.06150 0.00000 0.06430 1.96361 D61 -0.05256 0.00237 0.02890 0.00000 0.02914 -0.02342 D62 -1.44006 -0.01046 -0.35210 0.00000 -0.34812 -1.78818 D63 2.77084 -0.01007 -0.37039 0.00000 -0.36266 2.40819 D64 0.64602 -0.00910 -0.36580 0.00000 -0.35730 0.28872 D65 0.01976 -0.00054 -0.00594 0.00000 -0.00593 0.01384 D66 2.15592 0.00014 -0.00692 0.00000 -0.00737 2.14855 D67 -2.09426 -0.00020 -0.00092 0.00000 -0.00146 -2.09572 D68 -2.11714 -0.00074 -0.00453 0.00000 -0.00411 -2.12125 D69 0.01902 -0.00005 -0.00551 0.00000 -0.00555 0.01347 D70 2.05202 -0.00040 0.00049 0.00000 0.00037 2.05239 D71 2.13143 -0.00037 -0.00983 0.00000 -0.00928 2.12215 D72 -2.01560 0.00031 -0.01081 0.00000 -0.01072 -2.02632 D73 0.01740 -0.00004 -0.00481 0.00000 -0.00481 0.01259 D74 1.49816 0.01251 0.31892 0.00000 0.31578 1.81394 D75 -0.56552 0.00932 0.32153 0.00000 0.31413 -0.25139 D76 -2.69159 0.01090 0.32692 0.00000 0.32027 -2.37132 D77 1.00717 -0.04204 -0.57108 0.00000 -0.56760 0.43957 D78 -1.04250 -0.02766 -0.56279 0.00000 -0.56968 -1.61217 D79 2.99570 -0.02527 -0.53573 0.00000 -0.52861 2.46708 D80 -1.04472 0.04363 0.59175 0.00000 0.58846 -0.45626 D81 1.01138 0.02999 0.58208 0.00000 0.58884 1.60022 D82 -3.01520 0.02479 0.55046 0.00000 0.54274 -2.47246 Item Value Threshold Converged? Maximum Force 0.061233 0.000450 NO RMS Force 0.015266 0.000300 NO Maximum Displacement 1.424707 0.001800 NO RMS Displacement 0.176749 0.001200 NO Predicted change in Energy=-5.201054D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.165332 0.201684 -0.361576 2 6 0 1.172542 0.814263 -0.007751 3 6 0 -0.827507 2.475225 0.025886 4 6 0 -1.197609 1.047763 -0.310337 5 1 0 -0.234366 -0.856946 -0.565169 6 1 0 -2.219657 0.801463 -0.557892 7 6 0 0.251141 2.963771 -0.992769 8 1 0 0.524044 4.020330 -0.796880 9 1 0 -1.708303 3.147109 0.015709 10 1 0 1.995648 0.074450 -0.042717 11 6 0 -0.132731 2.467396 1.412442 12 1 0 0.211853 3.481575 1.678931 13 1 0 -0.860491 2.180871 2.191975 14 6 0 1.051977 1.468231 1.395059 15 1 0 1.994447 1.973077 1.666081 16 1 0 0.899037 0.683958 2.157549 17 6 0 1.438535 1.972327 -1.016874 18 1 0 2.436003 2.427298 -0.862727 19 8 0 1.485157 1.479197 -2.363971 20 8 0 -0.250631 2.970926 -2.331737 21 6 0 0.264619 1.823190 -3.005121 22 1 0 -0.452501 0.992012 -2.890095 23 1 0 0.506193 2.108335 -4.043201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513391 0.000000 3 C 2.399497 2.600024 0.000000 4 C 1.335691 2.400770 1.512504 0.000000 5 H 1.080238 2.254561 3.435771 2.149580 0.000000 6 H 2.149075 3.436543 2.253964 1.080059 2.586842 7 C 2.863735 2.537642 1.561992 2.497134 3.875105 8 H 3.904713 3.364839 2.211557 3.469434 4.941326 9 H 3.346435 3.707019 1.107850 2.185032 4.306084 10 H 2.188081 1.107271 3.706566 3.349007 2.472533 11 C 2.877786 2.540381 1.550907 2.473316 3.869435 12 H 3.881188 3.298844 2.196717 3.444882 4.904881 13 H 3.304701 3.292361 2.186247 2.767517 4.149965 14 C 2.484301 1.552446 2.533996 2.854086 3.302063 15 H 3.451648 2.195471 3.302396 3.866737 4.237348 16 H 2.776952 2.186391 3.276214 3.258641 3.327489 17 C 2.477294 1.558908 2.544642 2.881540 3.317744 18 H 3.459979 2.220181 3.382666 3.925734 4.243309 19 O 2.892359 2.468124 3.471585 3.405992 3.413212 20 O 3.399634 3.475274 2.477275 2.946419 4.215879 21 C 3.130890 3.290363 3.287080 3.162477 3.658618 22 H 2.664675 3.313649 3.292946 2.685786 2.978508 23 H 4.200074 4.289930 4.297770 4.238163 4.630121 6 7 8 9 10 6 H 0.000000 7 C 3.312029 0.000000 8 H 4.236286 1.108678 0.000000 9 H 2.468310 2.211348 2.531045 0.000000 10 H 4.308451 3.506291 4.278358 4.812889 0.000000 11 C 3.318555 2.485716 2.779219 2.212532 3.517624 12 H 4.254247 2.721699 2.552912 2.562259 4.213608 13 H 3.363312 3.462839 3.772771 2.527555 4.193851 14 C 3.868098 2.929113 3.405367 3.512888 2.213671 15 H 4.906873 3.330176 3.524132 4.220478 2.554364 16 H 4.136868 3.942311 4.472208 4.177656 2.532829 17 C 3.868327 1.547077 2.253665 3.514104 2.204834 18 H 4.940793 2.253517 2.489513 4.297098 2.530261 19 O 4.176947 2.367899 3.136378 4.317753 2.760822 20 O 3.424932 1.429917 2.014239 2.768818 4.321453 21 C 3.633797 2.313151 3.125869 3.843253 3.851025 22 H 2.932289 2.825383 3.808661 3.829514 3.865607 23 H 4.613626 3.178357 3.767578 4.738965 4.728534 11 12 13 14 15 11 C 0.000000 12 H 1.103772 0.000000 13 H 1.104266 1.762092 0.000000 14 C 1.549892 2.199988 2.190996 0.000000 15 H 2.198538 2.335245 2.910398 1.102983 0.000000 16 H 2.190977 2.920267 2.310384 1.104475 1.761616 17 C 2.935225 3.324145 3.952939 2.494186 2.739943 18 H 3.431675 3.538130 4.500978 2.816547 2.606944 19 O 4.225564 4.687843 5.172142 3.783923 4.092018 20 O 3.779725 4.069412 4.632504 4.224203 4.692401 21 C 4.481936 4.969242 5.329505 4.484141 4.983463 22 H 4.559697 5.245501 5.235196 4.566485 5.263914 23 H 5.504651 5.891962 6.383612 5.502934 5.901618 16 17 18 19 20 16 H 0.000000 17 C 3.468128 0.000000 18 H 3.810979 1.107114 0.000000 19 O 4.628183 1.435277 2.014134 0.000000 20 O 5.167751 2.362065 3.109908 2.288942 0.000000 21 C 5.324800 2.313752 3.109616 1.420957 1.426964 22 H 5.234526 2.836546 3.809689 2.066078 2.066063 23 H 6.374360 3.169608 3.733808 2.043037 2.060571 21 22 23 21 C 0.000000 22 H 1.103789 0.000000 23 H 1.103302 1.869472 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.548177 0.692253 1.453403 2 6 0 -0.719674 1.303357 0.079543 3 6 0 -0.725929 -1.296306 0.122379 4 6 0 -0.586227 -0.642647 1.479170 5 1 0 -0.473161 1.332255 2.320400 6 1 0 -0.452408 -1.254211 2.359289 7 6 0 0.426228 -0.783364 -0.799166 8 1 0 0.375189 -1.267284 -1.795350 9 1 0 -0.710748 -2.402022 0.189417 10 1 0 -0.702613 2.410155 0.107053 11 6 0 -2.043150 -0.782046 -0.514630 12 1 0 -2.163100 -1.184891 -1.535238 13 1 0 -2.906920 -1.157391 0.061929 14 6 0 -2.043711 0.767781 -0.528874 15 1 0 -2.177700 1.150228 -1.554717 16 1 0 -2.900709 1.152962 0.051689 17 6 0 0.433423 0.763556 -0.820000 18 1 0 0.413929 1.221718 -1.827675 19 8 0 1.714657 1.137536 -0.292176 20 8 0 1.711956 -1.151404 -0.293091 21 6 0 2.289473 -0.004125 0.328561 22 1 0 2.022280 -0.007988 1.399515 23 1 0 3.369523 0.006671 0.103503 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0373795 1.1809645 1.0730909 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 389.0323117241 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Lowest energy guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\2\at3815minendopdtex2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999975 0.006513 -0.002595 -0.000139 Ang= 0.80 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999912 -0.008673 -0.010051 0.000329 Ang= -1.52 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.112426167498 A.U. after 13 cycles NFock= 12 Conv=0.22D-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 0.003346332 -0.008552397 0.009111200 2 6 0.001154421 0.000126039 -0.002810965 3 6 -0.000686809 0.001021204 -0.000406017 4 6 -0.005770866 0.004725401 -0.006280402 5 1 0.002095777 0.000703667 -0.001687318 6 1 -0.000537575 0.001308285 0.002602848 7 6 -0.004636221 0.007397505 0.012332055 8 1 0.001087057 -0.000677060 -0.000718263 9 1 0.000744168 0.000171330 -0.000576807 10 1 -0.000084944 0.000140477 -0.000057998 11 6 0.002227387 -0.001288229 0.000872592 12 1 0.000052296 -0.000503268 -0.000394264 13 1 -0.000306018 -0.000202960 -0.000395113 14 6 -0.001279559 0.001332609 0.000092734 15 1 -0.000135035 0.000143917 -0.000401231 16 1 -0.000196671 -0.000298251 -0.000538197 17 6 0.008054121 -0.003672792 0.010399939 18 1 -0.000648675 0.000835921 0.000243014 19 8 0.011536377 -0.003204161 -0.000401321 20 8 -0.005392346 0.008553009 -0.004318245 21 6 -0.009285804 -0.008293829 -0.015945647 22 1 -0.000265764 -0.000340987 -0.002666557 23 1 -0.001071650 0.000574571 0.001943961 ------------------------------------------------------------------- Cartesian Forces: Max 0.015945647 RMS 0.004516180 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014918170 RMS 0.002403844 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 10 12 ITU= 0 -1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00247 0.00493 0.00654 0.00801 0.01469 Eigenvalues --- 0.02089 0.02785 0.02896 0.03314 0.03796 Eigenvalues --- 0.04126 0.04555 0.04660 0.04967 0.05057 Eigenvalues --- 0.05096 0.05139 0.05582 0.06839 0.07026 Eigenvalues --- 0.07704 0.07938 0.07991 0.08270 0.08471 Eigenvalues --- 0.08580 0.08769 0.09633 0.09858 0.10118 Eigenvalues --- 0.10588 0.11684 0.12344 0.15884 0.15959 Eigenvalues --- 0.16443 0.18456 0.21718 0.24391 0.25654 Eigenvalues --- 0.27005 0.27274 0.27570 0.28926 0.29905 Eigenvalues --- 0.30589 0.31078 0.31452 0.31463 0.31561 Eigenvalues --- 0.31581 0.31582 0.31583 0.31606 0.32443 Eigenvalues --- 0.35231 0.36886 0.37583 0.38063 0.39259 Eigenvalues --- 0.40016 0.56538 0.99575 RFO step: Lambda=-7.57148971D-04 EMin= 2.47133310D-03 Quartic linear search produced a step of -0.31913. Iteration 1 RMS(Cart)= 0.03791947 RMS(Int)= 0.00216331 Iteration 2 RMS(Cart)= 0.00147906 RMS(Int)= 0.00176270 Iteration 3 RMS(Cart)= 0.00000108 RMS(Int)= 0.00176270 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00176270 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85989 0.00042 0.00104 0.00024 0.00140 2.86129 R2 2.52409 0.00913 0.00275 0.00141 0.00451 2.52859 R3 2.04135 -0.00051 -0.00076 0.00005 -0.00071 2.04065 R4 2.09244 -0.00016 -0.00022 -0.00020 -0.00041 2.09203 R5 2.93370 -0.00048 -0.00003 0.00004 -0.00033 2.93336 R6 2.94591 0.00011 -0.00274 0.00128 -0.00126 2.94465 R7 2.85822 0.00070 0.00167 0.00048 0.00231 2.86053 R8 2.95174 -0.00103 -0.00400 0.00135 -0.00245 2.94929 R9 2.09353 -0.00048 -0.00034 -0.00032 -0.00066 2.09288 R10 2.93079 0.00061 0.00032 0.00011 0.00014 2.93093 R11 2.04102 -0.00039 -0.00068 -0.00002 -0.00070 2.04032 R12 2.09510 -0.00050 -0.00156 -0.00048 -0.00204 2.09306 R13 2.92355 0.00808 0.00428 0.00639 0.01068 2.93424 R14 2.70215 0.01207 0.00658 0.00875 0.01540 2.71755 R15 2.08583 -0.00054 -0.00063 -0.00036 -0.00098 2.08484 R16 2.08676 -0.00002 0.00013 -0.00038 -0.00024 2.08652 R17 2.92887 -0.00102 -0.00231 -0.00187 -0.00511 2.92377 R18 2.08434 -0.00015 -0.00036 -0.00025 -0.00061 2.08372 R19 2.08715 -0.00013 -0.00002 -0.00030 -0.00033 2.08683 R20 2.09214 -0.00021 -0.00095 -0.00020 -0.00116 2.09099 R21 2.71228 0.01010 0.00476 0.00801 0.01241 2.72469 R22 2.68522 0.01492 0.00537 0.00917 0.01486 2.70008 R23 2.69657 0.01117 0.00462 0.00650 0.01170 2.70827 R24 2.08586 0.00015 -0.00208 -0.00020 -0.00228 2.08358 R25 2.08494 -0.00192 -0.00126 -0.00227 -0.00353 2.08140 A1 2.00187 -0.00079 -0.00017 -0.00059 -0.00093 2.00094 A2 2.09120 -0.00140 -0.00350 0.00027 -0.00292 2.08828 A3 2.18782 0.00231 0.00437 -0.00009 0.00454 2.19236 A4 1.95986 -0.00033 -0.00003 0.00073 0.00101 1.96088 A5 1.88927 -0.00132 -0.00133 -0.00521 -0.00650 1.88277 A6 1.87569 0.00227 0.00161 0.00844 0.00965 1.88534 A7 1.94735 0.00071 -0.00087 0.00021 -0.00114 1.94621 A8 1.92736 -0.00009 0.00168 -0.00210 -0.00057 1.92680 A9 1.86006 -0.00125 -0.00108 -0.00196 -0.00236 1.85770 A10 1.89567 0.00205 -0.00297 0.00866 0.00534 1.90101 A11 1.95604 -0.00009 0.00095 0.00081 0.00207 1.95812 A12 1.87926 -0.00129 0.00085 -0.00478 -0.00392 1.87534 A13 1.93195 -0.00074 0.00088 -0.00214 -0.00141 1.93053 A14 1.84966 -0.00098 0.00143 -0.00344 -0.00135 1.84831 A15 1.94705 0.00103 -0.00117 0.00083 -0.00082 1.94623 A16 2.00120 -0.00058 -0.00009 0.00026 -0.00005 2.00115 A17 2.18718 0.00221 0.00443 0.00022 0.00476 2.19194 A18 2.09177 -0.00151 -0.00372 0.00021 -0.00341 2.08836 A19 1.93138 0.00053 0.00717 -0.00195 0.00577 1.93716 A20 1.91743 -0.00053 -0.00041 -0.00109 -0.00165 1.91578 A21 1.94971 0.00113 -0.01252 0.01432 -0.00044 1.94927 A22 2.00926 -0.00067 -0.00516 -0.00144 -0.00737 2.00189 A23 1.82044 -0.00053 0.00713 -0.00290 0.00329 1.82373 A24 1.83169 0.00014 0.00306 -0.00619 0.00032 1.83201 A25 1.92951 -0.00046 -0.00087 0.00007 -0.00083 1.92867 A26 1.91473 -0.00057 -0.00211 0.00088 -0.00127 1.91346 A27 1.91310 0.00121 0.00157 0.00027 0.00197 1.91507 A28 1.84805 0.00040 0.00106 0.00070 0.00179 1.84984 A29 1.93523 -0.00061 -0.00033 -0.00159 -0.00211 1.93312 A30 1.92240 -0.00002 0.00060 -0.00031 0.00040 1.92280 A31 1.91884 0.00130 0.00024 0.00062 0.00092 1.91976 A32 1.92675 -0.00030 -0.00023 0.00052 0.00028 1.92703 A33 1.91288 -0.00088 -0.00173 0.00034 -0.00140 1.91148 A34 1.93405 -0.00066 0.00003 -0.00144 -0.00159 1.93246 A35 1.92216 0.00002 0.00072 -0.00077 0.00009 1.92225 A36 1.84804 0.00046 0.00097 0.00072 0.00171 1.84974 A37 1.91243 -0.00013 0.00068 -0.00135 -0.00078 1.91165 A38 1.94860 0.00008 0.00335 -0.00294 0.00090 1.94950 A39 1.93678 0.00179 -0.00932 0.01355 0.00213 1.93890 A40 2.01083 -0.00056 -0.00548 -0.00157 -0.00774 2.00309 A41 1.83355 -0.00069 0.00332 -0.00384 0.00259 1.83614 A42 1.81585 -0.00039 0.00719 -0.00286 0.00351 1.81936 A43 1.88853 0.00314 0.00984 -0.00104 0.02025 1.90878 A44 1.88720 0.00274 0.01068 -0.00052 0.02253 1.90973 A45 1.86705 -0.00538 0.00992 -0.01743 0.00254 1.86959 A46 1.90576 0.00197 -0.00663 0.00581 -0.00283 1.90293 A47 1.87447 0.00207 0.00321 -0.00128 -0.00062 1.87385 A48 1.89854 0.00232 -0.00625 0.01175 0.00348 1.90202 A49 1.89145 -0.00026 0.00133 -0.00090 -0.00205 1.88940 A50 2.02074 -0.00121 -0.00057 0.00012 -0.00031 2.02043 D1 3.12104 0.00079 0.00401 0.00314 0.00678 3.12782 D2 0.96353 0.00105 0.00608 0.00609 0.01215 0.97568 D3 -1.03921 0.00200 0.00719 0.00668 0.01329 -1.02592 D4 0.04837 -0.00097 -0.01371 0.00933 -0.00461 0.04376 D5 -2.10914 -0.00070 -0.01165 0.01228 0.00076 -2.10838 D6 2.17131 0.00025 -0.01054 0.01287 0.00190 2.17320 D7 0.04962 -0.00142 -0.00920 -0.00415 -0.01334 0.03628 D8 3.10697 0.00012 0.00121 0.00554 0.00702 3.11399 D9 3.11789 0.00027 0.00959 -0.01072 -0.00152 3.11637 D10 -0.10795 0.00180 0.01999 -0.00103 0.01884 -0.08911 D11 -0.95048 -0.00105 -0.00015 -0.00262 -0.00293 -0.95342 D12 -3.08952 -0.00090 -0.00019 -0.00157 -0.00174 -3.09126 D13 1.16465 -0.00076 -0.00022 -0.00295 -0.00314 1.16150 D14 -3.11551 -0.00017 0.00139 -0.00003 0.00106 -3.11445 D15 1.02864 -0.00002 0.00135 0.00101 0.00225 1.03089 D16 -1.00038 0.00012 0.00132 -0.00037 0.00085 -0.99953 D17 1.06249 0.00031 0.00053 0.00365 0.00391 1.06640 D18 -1.07655 0.00046 0.00049 0.00470 0.00510 -1.07145 D19 -3.10556 0.00060 0.00047 0.00331 0.00370 -3.10187 D20 0.95922 -0.00047 -0.00299 -0.00105 -0.00348 0.95574 D21 -3.07481 -0.00126 -0.00713 -0.00649 -0.01365 -3.08846 D22 -1.05772 -0.00057 -0.00207 -0.00340 -0.00741 -1.06512 D23 3.10234 0.00054 -0.00093 0.00401 0.00370 3.10604 D24 -0.93170 -0.00025 -0.00508 -0.00143 -0.00647 -0.93816 D25 1.08540 0.00043 -0.00002 0.00167 -0.00022 1.08518 D26 -1.06288 0.00058 -0.00170 0.00185 0.00054 -1.06234 D27 1.18627 -0.00021 -0.00584 -0.00359 -0.00963 1.17664 D28 -3.07982 0.00047 -0.00078 -0.00049 -0.00338 -3.08321 D29 0.96025 0.00057 0.00827 -0.00284 0.00606 0.96631 D30 -2.10209 -0.00107 -0.00177 -0.01196 -0.01341 -2.11550 D31 3.10021 0.00100 0.00793 0.00102 0.00939 3.10960 D32 0.03787 -0.00064 -0.00211 -0.00810 -0.01008 0.02779 D33 -1.03537 0.00134 0.00767 -0.00071 0.00698 -1.02839 D34 2.18547 -0.00030 -0.00238 -0.00983 -0.01249 2.17298 D35 3.10987 0.00111 -0.00281 0.01252 0.00977 3.11964 D36 -0.93552 0.00022 -0.00445 0.00833 0.00322 -0.93230 D37 1.08978 0.00074 -0.00824 0.00859 0.00234 1.09212 D38 0.95540 0.00032 -0.00256 0.00706 0.00448 0.95988 D39 -3.08999 -0.00057 -0.00421 0.00286 -0.00208 -3.09206 D40 -1.06469 -0.00004 -0.00799 0.00312 -0.00296 -1.06765 D41 -1.15840 0.00010 -0.00252 0.00937 0.00709 -1.15131 D42 1.07940 -0.00079 -0.00417 0.00517 0.00054 1.07993 D43 3.10470 -0.00026 -0.00795 0.00543 -0.00035 3.10435 D44 3.08341 0.00060 -0.00027 0.00242 0.00216 3.08557 D45 -1.16803 0.00047 -0.00074 0.00385 0.00310 -1.16493 D46 0.94492 0.00086 -0.00034 0.00420 0.00404 0.94896 D47 1.05735 -0.00067 0.00204 -0.00358 -0.00146 1.05589 D48 3.08910 -0.00080 0.00158 -0.00216 -0.00052 3.08857 D49 -1.08114 -0.00041 0.00198 -0.00181 0.00042 -1.08072 D50 -1.04667 0.00026 0.00075 0.00071 0.00156 -1.04511 D51 0.98507 0.00014 0.00028 0.00214 0.00250 0.98757 D52 3.09803 0.00053 0.00068 0.00249 0.00344 3.10147 D53 -0.00664 -0.00004 0.00328 -0.00508 -0.00179 -0.00843 D54 -2.22112 0.00042 0.00251 0.00133 0.00377 -2.21735 D55 2.07504 0.00161 -0.00550 0.00803 0.00177 2.07681 D56 2.18744 -0.00029 0.00858 -0.00975 -0.00110 2.18634 D57 -0.02703 0.00016 0.00782 -0.00334 0.00446 -0.02257 D58 -2.01406 0.00136 -0.00020 0.00336 0.00246 -2.01160 D59 -2.10510 -0.00118 0.01653 -0.01791 -0.00060 -2.10570 D60 1.96361 -0.00073 0.01577 -0.01150 0.00496 1.96857 D61 -0.02342 0.00047 0.00775 -0.00480 0.00296 -0.02046 D62 -1.78818 0.00049 -0.09666 0.03541 -0.06108 -1.84926 D63 2.40819 -0.00041 -0.10280 0.03205 -0.06975 2.33843 D64 0.28872 0.00054 -0.10181 0.03791 -0.06309 0.22564 D65 0.01384 -0.00028 -0.00161 -0.00211 -0.00372 0.01012 D66 2.14855 -0.00021 -0.00173 -0.00199 -0.00381 2.14475 D67 -2.09572 -0.00003 -0.00008 -0.00244 -0.00262 -2.09834 D68 -2.12125 -0.00011 -0.00136 -0.00132 -0.00261 -2.12385 D69 0.01347 -0.00004 -0.00148 -0.00121 -0.00269 0.01078 D70 2.05239 0.00013 0.00017 -0.00166 -0.00150 2.05088 D71 2.12215 -0.00022 -0.00284 -0.00104 -0.00377 2.11837 D72 -2.02632 -0.00015 -0.00296 -0.00092 -0.00386 -2.03018 D73 0.01259 0.00003 -0.00130 -0.00137 -0.00267 0.00992 D74 1.81394 -0.00052 0.08740 -0.02650 0.06084 1.87478 D75 -0.25139 -0.00088 0.08946 -0.02961 0.05916 -0.19223 D76 -2.37132 0.00026 0.09068 -0.02474 0.06509 -2.30623 D77 0.43957 -0.00021 -0.15582 0.05172 -0.10309 0.33648 D78 -1.61217 -0.00102 -0.15026 0.04440 -0.10712 -1.71929 D79 2.46708 -0.00217 -0.14740 0.04135 -0.10451 2.36258 D80 -0.45626 0.00076 0.16135 -0.05547 0.10492 -0.35134 D81 1.60022 0.00138 0.15552 -0.05197 0.10480 1.70502 D82 -2.47246 0.00124 0.15158 -0.04458 0.10536 -2.36710 Item Value Threshold Converged? Maximum Force 0.014918 0.000450 NO RMS Force 0.002404 0.000300 NO Maximum Displacement 0.303030 0.001800 NO RMS Displacement 0.037795 0.001200 NO Predicted change in Energy=-1.153048D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.176446 0.186172 -0.321782 2 6 0 1.166305 0.806039 0.002839 3 6 0 -0.834015 2.468930 0.036648 4 6 0 -1.208541 1.036715 -0.279365 5 1 0 -0.243601 -0.875228 -0.508933 6 1 0 -2.235666 0.789991 -0.502690 7 6 0 0.235919 2.951018 -0.992238 8 1 0 0.518875 4.005503 -0.805757 9 1 0 -1.713103 3.142514 0.029488 10 1 0 1.989993 0.067090 -0.029671 11 6 0 -0.127181 2.471025 1.417203 12 1 0 0.219790 3.486782 1.672177 13 1 0 -0.848989 2.189772 2.203976 14 6 0 1.056996 1.475438 1.399082 15 1 0 2.000013 1.986096 1.655604 16 1 0 0.912340 0.698539 2.170436 17 6 0 1.426443 1.954534 -1.017649 18 1 0 2.420862 2.416457 -0.868962 19 8 0 1.468140 1.449604 -2.367547 20 8 0 -0.279085 2.948665 -2.334919 21 6 0 0.282129 1.846279 -3.058605 22 1 0 -0.435646 1.009369 -3.050452 23 1 0 0.586532 2.206201 -4.054068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514131 0.000000 3 C 2.402469 2.601467 0.000000 4 C 1.338075 2.402653 1.513729 0.000000 5 H 1.079863 2.253087 3.439425 2.153912 0.000000 6 H 2.153535 3.439363 2.252631 1.079691 2.596405 7 C 2.874705 2.541009 1.560697 2.501841 3.886345 8 H 3.912160 3.362969 2.213824 3.474875 4.948839 9 H 3.350323 3.708209 1.107502 2.187318 4.311796 10 H 2.189285 1.107053 3.707865 3.351588 2.471153 11 C 2.871768 2.538841 1.550984 2.470815 3.862767 12 H 3.876455 3.296812 2.195788 3.442597 4.898888 13 H 3.293354 3.289549 2.185283 2.761485 4.137704 14 C 2.478903 1.552270 2.533609 2.853475 3.295103 15 H 3.447718 2.195276 3.299373 3.865262 4.231572 16 H 2.767513 2.185070 3.276750 3.257917 3.315412 17 C 2.486079 1.558239 2.546727 2.886278 3.324965 18 H 3.466927 2.219774 3.378921 3.927325 4.250197 19 O 2.913087 2.474674 3.481250 3.419884 3.433562 20 O 3.419741 3.484984 2.482423 2.957151 4.237646 21 C 3.233643 3.352060 3.348741 3.256020 3.766142 22 H 2.861901 3.454008 3.437907 2.876984 3.169844 23 H 4.311915 4.330714 4.338311 4.340319 4.769938 6 7 8 9 10 6 H 0.000000 7 C 3.319401 0.000000 8 H 4.244863 1.107601 0.000000 9 H 2.467924 2.208910 2.534583 0.000000 10 H 4.313065 3.510036 4.275231 4.814006 0.000000 11 C 3.310222 2.483474 2.777330 2.211741 3.514937 12 H 4.246409 2.717796 2.549251 2.559888 4.210013 13 H 3.347880 3.460102 3.771792 2.526422 4.189843 14 C 3.863702 2.927442 3.398841 3.511179 2.212525 15 H 4.902028 3.324781 3.511420 4.215304 2.553985 16 H 4.130848 3.941283 4.466380 4.177275 2.529928 17 C 3.877162 1.552730 2.252788 3.516325 2.203665 18 H 4.945988 2.252760 2.479238 4.292323 2.531715 19 O 4.198924 2.379934 3.142120 4.328052 2.765744 20 O 3.441678 1.438064 2.022865 2.772076 4.332016 21 C 3.740019 2.343599 3.129477 3.898397 3.905990 22 H 3.127185 2.908134 3.863494 3.958311 3.987071 23 H 4.752130 3.170565 3.713973 4.779167 4.768781 11 12 13 14 15 11 C 0.000000 12 H 1.103251 0.000000 13 H 1.104138 1.762763 0.000000 14 C 1.547190 2.195677 2.188813 0.000000 15 H 2.194754 2.328417 2.908437 1.102659 0.000000 16 H 2.188532 2.915851 2.308069 1.104302 1.762353 17 C 2.934113 3.322494 3.951177 2.491308 2.734275 18 H 3.423749 3.528130 4.492912 2.808856 2.595333 19 O 4.232339 4.693384 5.178394 3.789090 4.093465 20 O 3.785451 4.073729 4.637054 4.230636 4.695221 21 C 4.537698 5.007539 5.393716 4.539705 5.019407 22 H 4.710789 5.373118 5.401223 4.716307 5.388264 23 H 5.523978 5.879139 6.420600 5.521974 5.886147 16 17 18 19 20 16 H 0.000000 17 C 3.464926 0.000000 18 H 3.803264 1.106503 0.000000 19 O 4.633174 1.441845 2.021940 0.000000 20 O 5.175016 2.373252 3.118011 2.302401 0.000000 21 C 5.390487 2.342365 3.113490 1.428823 1.433157 22 H 5.401051 2.914275 3.859849 2.069920 2.073009 23 H 6.412772 3.160478 3.681559 2.047932 2.063012 21 22 23 21 C 0.000000 22 H 1.102582 0.000000 23 H 1.101431 1.866682 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.588266 0.693011 1.457742 2 6 0 -0.729140 1.303443 0.079294 3 6 0 -0.733383 -1.297692 0.120618 4 6 0 -0.616037 -0.644571 1.481147 5 1 0 -0.530789 1.336006 2.323397 6 1 0 -0.506801 -1.260008 2.361508 7 6 0 0.427688 -0.786047 -0.788177 8 1 0 0.387602 -1.260819 -1.788059 9 1 0 -0.720043 -2.403254 0.184776 10 1 0 -0.715240 2.410098 0.105537 11 6 0 -2.042497 -0.781636 -0.531651 12 1 0 -2.149657 -1.183550 -1.553485 13 1 0 -2.912450 -1.156713 0.035464 14 6 0 -2.043148 0.765468 -0.548007 15 1 0 -2.161656 1.144722 -1.576588 16 1 0 -2.908097 1.151299 0.019868 17 6 0 0.434667 0.766554 -0.806941 18 1 0 0.421472 1.218017 -1.817068 19 8 0 1.716260 1.145473 -0.265776 20 8 0 1.714857 -1.156927 -0.265040 21 6 0 2.349818 -0.003239 0.300440 22 1 0 2.186980 -0.002705 1.390931 23 1 0 3.401544 0.006786 -0.026547 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0357632 1.1661535 1.0585278 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 388.0187574742 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\2\at3815minendopdtex2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.000047 0.002625 -0.000392 Ang= -0.30 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113404917194 A.U. after 13 cycles NFock= 12 Conv=0.34D-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 0.001827037 -0.004872756 0.006477918 2 6 0.000664075 -0.000022912 -0.003263825 3 6 -0.000453858 0.000521260 -0.001574261 4 6 -0.002900191 0.003262418 -0.005750544 5 1 0.001605314 0.000782507 -0.001567477 6 1 -0.000165354 0.001054939 0.001954985 7 6 -0.002545087 0.001272468 0.005214533 8 1 0.000456778 -0.000469913 -0.001069527 9 1 0.000398854 0.000039880 -0.000671007 10 1 -0.000083516 -0.000081143 -0.000256779 11 6 0.001407825 -0.000282302 0.001001063 12 1 -0.000076170 -0.000054918 -0.000137236 13 1 -0.000427721 -0.000117462 -0.000220934 14 6 -0.000229409 0.000792961 0.000380760 15 1 0.000216441 0.000050479 -0.000209756 16 1 -0.000059179 -0.000425397 -0.000305873 17 6 0.002189702 -0.002501127 0.004652316 18 1 -0.000411209 0.000391397 -0.000254373 19 8 0.007446417 -0.001098258 0.001714745 20 8 -0.002737110 0.005608684 -0.001517034 21 6 -0.005160549 -0.004809890 -0.004948159 22 1 0.000010769 0.000357046 -0.000905765 23 1 -0.000973857 0.000602040 0.001256230 ------------------------------------------------------------------- Cartesian Forces: Max 0.007446417 RMS 0.002407503 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007526896 RMS 0.001070809 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 12 13 DE= -9.79D-04 DEPred=-1.15D-03 R= 8.49D-01 TightC=F SS= 1.41D+00 RLast= 3.08D-01 DXNew= 2.0182D+00 9.2469D-01 Trust test= 8.49D-01 RLast= 3.08D-01 DXMaxT set to 1.20D+00 ITU= 1 0 -1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00458 0.00515 0.00660 0.00801 0.01466 Eigenvalues --- 0.02092 0.02747 0.02968 0.03315 0.03795 Eigenvalues --- 0.04143 0.04579 0.04692 0.04944 0.05056 Eigenvalues --- 0.05106 0.05148 0.05581 0.06791 0.06968 Eigenvalues --- 0.07716 0.07939 0.07960 0.08003 0.08539 Eigenvalues --- 0.08647 0.08803 0.09525 0.09816 0.10127 Eigenvalues --- 0.10643 0.11683 0.12334 0.15776 0.15973 Eigenvalues --- 0.16526 0.18468 0.22383 0.24546 0.25677 Eigenvalues --- 0.27005 0.27278 0.27571 0.28908 0.29920 Eigenvalues --- 0.30759 0.31098 0.31442 0.31463 0.31517 Eigenvalues --- 0.31581 0.31582 0.31583 0.31608 0.32840 Eigenvalues --- 0.35301 0.36558 0.37220 0.38262 0.39872 Eigenvalues --- 0.40201 0.47720 0.69131 RFO step: Lambda=-5.34786694D-04 EMin= 4.58326653D-03 Quartic linear search produced a step of 0.18973. Iteration 1 RMS(Cart)= 0.00430478 RMS(Int)= 0.00008314 Iteration 2 RMS(Cart)= 0.00004162 RMS(Int)= 0.00007353 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007353 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86129 -0.00027 0.00027 -0.00068 -0.00041 2.86088 R2 2.52859 0.00518 0.00085 0.00271 0.00359 2.53219 R3 2.04065 -0.00060 -0.00013 -0.00115 -0.00128 2.03936 R4 2.09203 0.00000 -0.00008 0.00007 -0.00001 2.09202 R5 2.93336 0.00010 -0.00006 0.00093 0.00088 2.93425 R6 2.94465 -0.00164 -0.00024 -0.00582 -0.00610 2.93854 R7 2.86053 -0.00024 0.00044 -0.00135 -0.00089 2.85964 R8 2.94929 -0.00250 -0.00046 -0.00703 -0.00748 2.94181 R9 2.09288 -0.00029 -0.00012 -0.00043 -0.00055 2.09233 R10 2.93093 0.00109 0.00003 0.00255 0.00256 2.93349 R11 2.04032 -0.00049 -0.00013 -0.00112 -0.00125 2.03907 R12 2.09306 -0.00051 -0.00039 -0.00195 -0.00234 2.09073 R13 2.93424 0.00337 0.00203 0.00383 0.00583 2.94006 R14 2.71755 0.00322 0.00292 0.00201 0.00493 2.72248 R15 2.08484 -0.00011 -0.00019 0.00038 0.00020 2.08504 R16 2.08652 0.00015 -0.00005 0.00031 0.00026 2.08678 R17 2.92377 0.00021 -0.00097 0.00002 -0.00095 2.92282 R18 2.08372 0.00016 -0.00012 0.00059 0.00048 2.08420 R19 2.08683 0.00009 -0.00006 0.00048 0.00042 2.08725 R20 2.09099 -0.00024 -0.00022 -0.00136 -0.00158 2.08940 R21 2.72469 0.00177 0.00235 0.00044 0.00280 2.72749 R22 2.70008 0.00753 0.00282 0.00969 0.01251 2.71259 R23 2.70827 0.00437 0.00222 0.00407 0.00628 2.71456 R24 2.08358 -0.00028 -0.00043 -0.00171 -0.00214 2.08143 R25 2.08140 -0.00121 -0.00067 -0.00396 -0.00463 2.07677 A1 2.00094 -0.00043 -0.00018 0.00027 0.00002 2.00096 A2 2.08828 -0.00113 -0.00055 -0.00284 -0.00362 2.08466 A3 2.19236 0.00164 0.00086 0.00424 0.00489 2.19725 A4 1.96088 -0.00019 0.00019 -0.00001 0.00016 1.96104 A5 1.88277 -0.00023 -0.00123 -0.00285 -0.00410 1.87867 A6 1.88534 0.00046 0.00183 0.00386 0.00572 1.89106 A7 1.94621 0.00026 -0.00022 0.00231 0.00210 1.94831 A8 1.92680 0.00021 -0.00011 -0.00123 -0.00134 1.92546 A9 1.85770 -0.00054 -0.00045 -0.00215 -0.00261 1.85509 A10 1.90101 0.00037 0.00101 -0.00074 0.00028 1.90129 A11 1.95812 -0.00004 0.00039 0.00038 0.00075 1.95887 A12 1.87534 -0.00021 -0.00074 -0.00013 -0.00085 1.87449 A13 1.93053 -0.00032 -0.00027 -0.00229 -0.00257 1.92796 A14 1.84831 -0.00032 -0.00026 0.00008 -0.00019 1.84812 A15 1.94623 0.00051 -0.00016 0.00268 0.00254 1.94877 A16 2.00115 -0.00031 -0.00001 0.00029 0.00022 2.00138 A17 2.19194 0.00158 0.00090 0.00460 0.00528 2.19722 A18 2.08836 -0.00120 -0.00065 -0.00327 -0.00415 2.08421 A19 1.93716 0.00087 0.00110 0.00638 0.00744 1.94460 A20 1.91578 -0.00004 -0.00031 -0.00041 -0.00071 1.91507 A21 1.94927 -0.00097 -0.00008 -0.00007 -0.00009 1.94919 A22 2.00189 -0.00076 -0.00140 -0.00214 -0.00350 1.99840 A23 1.82373 -0.00037 0.00062 -0.00557 -0.00492 1.81880 A24 1.83201 0.00121 0.00006 0.00126 0.00120 1.83321 A25 1.92867 -0.00023 -0.00016 -0.00031 -0.00045 1.92822 A26 1.91346 -0.00036 -0.00024 -0.00229 -0.00252 1.91094 A27 1.91507 0.00044 0.00037 0.00116 0.00150 1.91656 A28 1.84984 0.00016 0.00034 0.00050 0.00083 1.85067 A29 1.93312 -0.00025 -0.00040 0.00023 -0.00016 1.93296 A30 1.92280 0.00023 0.00008 0.00064 0.00073 1.92353 A31 1.91976 0.00042 0.00017 -0.00062 -0.00045 1.91931 A32 1.92703 -0.00010 0.00005 0.00024 0.00029 1.92732 A33 1.91148 -0.00058 -0.00027 -0.00184 -0.00210 1.90938 A34 1.93246 -0.00026 -0.00030 0.00039 0.00011 1.93257 A35 1.92225 0.00029 0.00002 0.00094 0.00095 1.92320 A36 1.84974 0.00020 0.00032 0.00092 0.00124 1.85098 A37 1.91165 0.00040 -0.00015 0.00153 0.00135 1.91300 A38 1.94950 0.00050 0.00017 0.00352 0.00367 1.95317 A39 1.93890 -0.00043 0.00040 0.00028 0.00076 1.93966 A40 2.00309 -0.00066 -0.00147 -0.00250 -0.00392 1.99916 A41 1.83614 0.00018 0.00049 -0.00071 -0.00031 1.83582 A42 1.81936 -0.00006 0.00067 -0.00257 -0.00188 1.81748 A43 1.90878 -0.00029 0.00384 -0.00431 -0.00084 1.90794 A44 1.90973 -0.00076 0.00428 -0.00503 -0.00112 1.90861 A45 1.86959 -0.00078 0.00048 -0.00321 -0.00309 1.86650 A46 1.90293 0.00108 -0.00054 0.00736 0.00689 1.90982 A47 1.87385 0.00057 -0.00012 -0.00346 -0.00356 1.87029 A48 1.90202 0.00090 0.00066 0.00852 0.00926 1.91128 A49 1.88940 -0.00158 -0.00039 -0.01189 -0.01225 1.87715 A50 2.02043 -0.00027 -0.00006 0.00199 0.00194 2.02238 D1 3.12782 0.00082 0.00129 0.01205 0.01331 3.14113 D2 0.97568 0.00076 0.00231 0.01115 0.01344 0.98912 D3 -1.02592 0.00128 0.00252 0.01315 0.01568 -1.01024 D4 0.04376 -0.00058 -0.00087 -0.01798 -0.01878 0.02497 D5 -2.10838 -0.00063 0.00014 -0.01889 -0.01865 -2.12703 D6 2.17320 -0.00011 0.00036 -0.01688 -0.01641 2.15679 D7 0.03628 -0.00102 -0.00253 -0.01432 -0.01687 0.01942 D8 3.11399 0.00013 0.00133 0.01531 0.01673 3.13071 D9 3.11637 0.00035 -0.00029 0.01750 0.01730 3.13367 D10 -0.08911 0.00150 0.00357 0.04714 0.05089 -0.03822 D11 -0.95342 -0.00040 -0.00056 0.00059 0.00004 -0.95338 D12 -3.09126 -0.00030 -0.00033 0.00036 0.00002 -3.09124 D13 1.16150 -0.00014 -0.00060 0.00019 -0.00042 1.16109 D14 -3.11445 -0.00018 0.00020 0.00108 0.00130 -3.11315 D15 1.03089 -0.00008 0.00043 0.00084 0.00128 1.03217 D16 -0.99953 0.00008 0.00016 0.00067 0.00085 -0.99868 D17 1.06640 -0.00025 0.00074 0.00261 0.00338 1.06978 D18 -1.07145 -0.00015 0.00097 0.00237 0.00336 -1.06809 D19 -3.10187 0.00001 0.00070 0.00220 0.00292 -3.09895 D20 0.95574 -0.00011 -0.00066 -0.00378 -0.00447 0.95127 D21 -3.08846 -0.00029 -0.00259 -0.00318 -0.00577 -3.09423 D22 -1.06512 -0.00032 -0.00141 -0.00400 -0.00534 -1.07046 D23 3.10604 0.00009 0.00070 -0.00204 -0.00135 3.10469 D24 -0.93816 -0.00009 -0.00123 -0.00143 -0.00265 -0.94081 D25 1.08518 -0.00012 -0.00004 -0.00226 -0.00222 1.08296 D26 -1.06234 0.00020 0.00010 -0.00126 -0.00117 -1.06352 D27 1.17664 0.00002 -0.00183 -0.00066 -0.00247 1.17417 D28 -3.08321 -0.00001 -0.00064 -0.00148 -0.00204 -3.08525 D29 0.96631 0.00072 0.00115 0.00929 0.01041 0.97672 D30 -2.11550 -0.00046 -0.00254 -0.01874 -0.02119 -2.13669 D31 3.10960 0.00055 0.00178 0.00611 0.00785 3.11745 D32 0.02779 -0.00064 -0.00191 -0.02192 -0.02376 0.00403 D33 -1.02839 0.00102 0.00132 0.00963 0.01093 -1.01745 D34 2.17298 -0.00016 -0.00237 -0.01840 -0.02067 2.15232 D35 3.11964 0.00008 0.00185 -0.00251 -0.00068 3.11897 D36 -0.93230 -0.00029 0.00061 -0.00082 -0.00019 -0.93248 D37 1.09212 0.00060 0.00044 0.00044 0.00080 1.09292 D38 0.95988 0.00009 0.00085 -0.00096 -0.00011 0.95977 D39 -3.09206 -0.00028 -0.00039 0.00073 0.00038 -3.09168 D40 -1.06765 0.00061 -0.00056 0.00198 0.00137 -1.06628 D41 -1.15131 -0.00015 0.00134 -0.00297 -0.00162 -1.15293 D42 1.07993 -0.00052 0.00010 -0.00128 -0.00113 1.07880 D43 3.10435 0.00037 -0.00007 -0.00002 -0.00015 3.10420 D44 3.08557 0.00013 0.00041 0.00298 0.00339 3.08896 D45 -1.16493 -0.00003 0.00059 0.00204 0.00264 -1.16229 D46 0.94896 0.00030 0.00077 0.00212 0.00289 0.95185 D47 1.05589 -0.00004 -0.00028 0.00385 0.00356 1.05945 D48 3.08857 -0.00019 -0.00010 0.00292 0.00281 3.09138 D49 -1.08072 0.00013 0.00008 0.00299 0.00306 -1.07766 D50 -1.04511 0.00027 0.00030 0.00507 0.00537 -1.03974 D51 0.98757 0.00011 0.00047 0.00414 0.00462 0.99220 D52 3.10147 0.00044 0.00065 0.00421 0.00487 3.10634 D53 -0.00843 0.00003 -0.00034 0.00009 -0.00025 -0.00868 D54 -2.21735 -0.00046 0.00072 -0.00399 -0.00327 -2.22061 D55 2.07681 -0.00017 0.00034 0.00082 0.00116 2.07797 D56 2.18634 0.00058 -0.00021 0.00668 0.00647 2.19281 D57 -0.02257 0.00009 0.00085 0.00260 0.00345 -0.01912 D58 -2.01160 0.00038 0.00047 0.00740 0.00788 -2.00372 D59 -2.10570 0.00050 -0.00011 -0.00033 -0.00047 -2.10617 D60 1.96857 0.00001 0.00094 -0.00441 -0.00348 1.96508 D61 -0.02046 0.00031 0.00056 0.00039 0.00095 -0.01952 D62 -1.84926 0.00038 -0.01159 0.01763 0.00598 -1.84328 D63 2.33843 0.00008 -0.01323 0.01342 0.00011 2.33854 D64 0.22564 0.00056 -0.01197 0.01786 0.00581 0.23145 D65 0.01012 -0.00021 -0.00071 -0.00449 -0.00520 0.00492 D66 2.14475 -0.00022 -0.00072 -0.00435 -0.00507 2.13967 D67 -2.09834 0.00005 -0.00050 -0.00241 -0.00291 -2.10124 D68 -2.12385 -0.00005 -0.00049 -0.00504 -0.00553 -2.12939 D69 0.01078 -0.00006 -0.00051 -0.00490 -0.00541 0.00537 D70 2.05088 0.00021 -0.00029 -0.00296 -0.00324 2.04764 D71 2.11837 -0.00024 -0.00072 -0.00618 -0.00690 2.11147 D72 -2.03018 -0.00025 -0.00073 -0.00604 -0.00677 -2.03696 D73 0.00992 0.00002 -0.00051 -0.00410 -0.00461 0.00531 D74 1.87478 -0.00052 0.01154 -0.01670 -0.00512 1.86966 D75 -0.19223 -0.00088 0.01122 -0.01825 -0.00694 -0.19917 D76 -2.30623 -0.00018 0.01235 -0.01388 -0.00147 -2.30770 D77 0.33648 0.00116 -0.01956 0.02994 0.01039 0.34687 D78 -1.71929 -0.00005 -0.02032 0.01773 -0.00254 -1.72183 D79 2.36258 -0.00078 -0.01983 0.01283 -0.00702 2.35556 D80 -0.35134 -0.00074 0.01991 -0.02942 -0.00952 -0.36086 D81 1.70502 0.00058 0.01988 -0.01798 0.00188 1.70690 D82 -2.36710 -0.00022 0.01999 -0.01782 0.00216 -2.36494 Item Value Threshold Converged? Maximum Force 0.007527 0.000450 NO RMS Force 0.001071 0.000300 NO Maximum Displacement 0.025255 0.001800 NO RMS Displacement 0.004308 0.001200 NO Predicted change in Energy=-2.980667D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.177285 0.183957 -0.313381 2 6 0 1.166699 0.804869 0.003017 3 6 0 -0.833739 2.470198 0.033608 4 6 0 -1.208621 1.038960 -0.284153 5 1 0 -0.238579 -0.874702 -0.513683 6 1 0 -2.239286 0.794137 -0.489325 7 6 0 0.235497 2.951596 -0.990317 8 1 0 0.523099 4.004462 -0.809205 9 1 0 -1.711238 3.145331 0.023232 10 1 0 1.990458 0.066086 -0.031255 11 6 0 -0.128012 2.469208 1.416251 12 1 0 0.216403 3.485099 1.674583 13 1 0 -0.852487 2.184354 2.199464 14 6 0 1.057882 1.476437 1.398778 15 1 0 2.000318 1.989564 1.653587 16 1 0 0.915372 0.698696 2.170003 17 6 0 1.427527 1.952062 -1.013828 18 1 0 2.419713 2.416960 -0.865731 19 8 0 1.472357 1.448866 -2.365855 20 8 0 -0.278570 2.951911 -2.336154 21 6 0 0.278453 1.842425 -3.058819 22 1 0 -0.438133 1.005950 -3.058070 23 1 0 0.584237 2.211081 -4.047932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513913 0.000000 3 C 2.403795 2.603077 0.000000 4 C 1.339977 2.404041 1.513258 0.000000 5 H 1.079184 2.250054 3.441235 2.157724 0.000000 6 H 2.157573 3.441402 2.249045 1.079029 2.605464 7 C 2.878968 2.542103 1.556737 2.498463 3.884905 8 H 3.915691 3.363231 2.214793 3.474008 4.947093 9 H 3.352022 3.709541 1.107211 2.187214 4.314820 10 H 2.189201 1.107047 3.709454 3.353289 2.467068 11 C 2.866431 2.538412 1.552338 2.470770 3.862461 12 H 3.873568 3.298611 2.196730 3.442519 4.899325 13 H 3.282054 3.287016 2.184718 2.758100 4.134716 14 C 2.475405 1.552738 2.535642 2.856691 3.296388 15 H 3.445452 2.196089 3.299579 3.867270 4.232463 16 H 2.761530 2.184094 3.280517 3.263435 3.318034 17 C 2.488422 1.555010 2.545371 2.883654 3.319134 18 H 3.469264 2.218920 3.375885 3.924529 4.245644 19 O 2.921294 2.473805 3.481181 3.418939 3.428820 20 O 3.429786 3.488597 2.481135 2.955517 4.238628 21 C 3.239698 3.352662 3.345770 3.248956 3.758699 22 H 2.876982 3.462104 3.443690 2.879124 3.170265 23 H 4.316945 4.327456 4.328598 4.330616 4.763402 6 7 8 9 10 6 H 0.000000 7 C 3.321170 0.000000 8 H 4.247267 1.106365 0.000000 9 H 2.463668 2.203314 2.534427 0.000000 10 H 4.316320 3.510820 4.274243 4.815316 0.000000 11 C 3.300691 2.481211 2.780936 2.214554 3.515421 12 H 4.237238 2.717845 2.555974 2.560899 4.212696 13 H 3.329490 3.456454 3.775860 2.529213 4.188735 14 C 3.860283 2.925779 3.398836 3.513597 2.214448 15 H 4.898506 3.321194 3.508181 4.215389 2.557060 16 H 4.127105 3.940229 4.467398 4.182550 2.530126 17 C 3.880903 1.555814 2.252156 3.514432 2.199829 18 H 4.947879 2.252145 2.473965 4.287837 2.531249 19 O 4.210264 2.383301 3.139318 4.326778 2.762402 20 O 3.451256 1.440674 2.020423 2.767066 4.334631 21 C 3.747027 2.347511 3.129700 3.893003 3.905443 22 H 3.144434 2.918033 3.869423 3.961334 3.992869 23 H 4.758539 3.165279 3.702607 4.766173 4.765727 11 12 13 14 15 11 C 0.000000 12 H 1.103354 0.000000 13 H 1.104277 1.763509 0.000000 14 C 1.546688 2.195195 2.189008 0.000000 15 H 2.194579 2.327965 2.911086 1.102911 0.000000 16 H 2.188951 2.915140 2.309410 1.104526 1.763558 17 C 2.931285 3.323339 3.946856 2.486669 2.728479 18 H 3.420684 3.528271 4.489635 2.804848 2.589503 19 O 4.231620 4.695616 5.175710 3.787480 4.089867 20 O 3.786319 4.076187 4.635769 4.232356 4.694409 21 C 4.536996 5.010721 5.389386 4.540003 5.019287 22 H 4.717717 5.382620 5.403887 4.724712 5.395670 23 H 5.516450 5.874147 6.410526 5.516401 5.878918 16 17 18 19 20 16 H 0.000000 17 C 3.459770 0.000000 18 H 3.798836 1.105665 0.000000 19 O 4.631089 1.443327 2.021153 0.000000 20 O 5.177637 2.378867 3.119142 2.307763 0.000000 21 C 5.390210 2.348272 3.118449 1.435443 1.436481 22 H 5.409170 2.924849 3.868408 2.079737 2.081679 23 H 6.407782 3.159749 3.679369 2.049174 2.055102 21 22 23 21 C 0.000000 22 H 1.101447 0.000000 23 H 1.098979 1.864781 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.597623 0.691173 1.459453 2 6 0 -0.730497 1.303357 0.081226 3 6 0 -0.728484 -1.299455 0.118370 4 6 0 -0.610320 -0.648595 1.479388 5 1 0 -0.527216 1.336132 2.321839 6 1 0 -0.518645 -1.269076 2.357398 7 6 0 0.427183 -0.785707 -0.789336 8 1 0 0.393326 -1.254755 -1.790780 9 1 0 -0.710475 -2.404827 0.179570 10 1 0 -0.716027 2.409966 0.108774 11 6 0 -2.040528 -0.782953 -0.530875 12 1 0 -2.150549 -1.185928 -1.552098 13 1 0 -2.907308 -1.159227 0.040562 14 6 0 -2.043020 0.763629 -0.548832 15 1 0 -2.159780 1.141871 -1.578256 16 1 0 -2.908304 1.150077 0.018547 17 6 0 0.430377 0.770022 -0.805330 18 1 0 0.417664 1.218965 -1.815669 19 8 0 1.714004 1.151005 -0.266494 20 8 0 1.718148 -1.156754 -0.268495 21 6 0 2.349569 -0.001589 0.306291 22 1 0 2.193972 -0.001709 1.396693 23 1 0 3.396194 0.005207 -0.028798 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0324208 1.1664363 1.0581191 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 387.9328228959 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\2\at3815minendopdtex2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000641 0.000109 -0.000760 Ang= -0.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113826630870 A.U. after 11 cycles NFock= 10 Conv=0.52D-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 0.000402285 -0.002467303 0.003110155 2 6 0.000443306 -0.000279785 -0.001714864 3 6 -0.000306353 0.000517137 -0.000780903 4 6 -0.001390509 0.000961768 -0.002918384 5 1 0.000944799 0.000464541 -0.000619821 6 1 -0.000025931 0.000665759 0.000871481 7 6 -0.000921226 0.000260402 0.002317084 8 1 0.000415785 0.000047691 -0.000557524 9 1 0.000090017 0.000040630 -0.000256480 10 1 -0.000084465 -0.000226706 -0.000035333 11 6 0.000740153 0.000042018 0.000860883 12 1 -0.000139153 -0.000120992 -0.000159919 13 1 -0.000281205 -0.000081607 -0.000157424 14 6 0.000001779 0.000430901 0.000564390 15 1 0.000090565 -0.000061541 -0.000180187 16 1 -0.000022632 -0.000210785 -0.000212438 17 6 0.000547364 -0.001097876 0.001698904 18 1 0.000010249 0.000402016 -0.000068551 19 8 0.003035243 -0.000010585 0.000683407 20 8 -0.001272874 0.002418523 -0.000750966 21 6 -0.002152414 -0.002539725 -0.001619670 22 1 0.000380795 0.000614086 0.000092620 23 1 -0.000505578 0.000231431 -0.000166463 ------------------------------------------------------------------- Cartesian Forces: Max 0.003110155 RMS 0.001076977 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002916464 RMS 0.000467310 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= -4.22D-04 DEPred=-2.98D-04 R= 1.41D+00 TightC=F SS= 1.41D+00 RLast= 9.42D-02 DXNew= 2.0182D+00 2.8246D-01 Trust test= 1.41D+00 RLast= 9.42D-02 DXMaxT set to 1.20D+00 ITU= 1 1 0 -1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00482 0.00532 0.00658 0.00795 0.01458 Eigenvalues --- 0.02090 0.02323 0.02926 0.03308 0.03721 Eigenvalues --- 0.04141 0.04524 0.04705 0.04939 0.05056 Eigenvalues --- 0.05095 0.05148 0.05550 0.06846 0.07120 Eigenvalues --- 0.07638 0.07743 0.07969 0.08040 0.08553 Eigenvalues --- 0.08589 0.08791 0.09307 0.09822 0.10072 Eigenvalues --- 0.10593 0.11695 0.12338 0.15053 0.15998 Eigenvalues --- 0.16574 0.18450 0.22795 0.24480 0.25613 Eigenvalues --- 0.27044 0.27189 0.27566 0.28295 0.29852 Eigenvalues --- 0.29953 0.31124 0.31456 0.31462 0.31542 Eigenvalues --- 0.31581 0.31582 0.31584 0.31627 0.31965 Eigenvalues --- 0.35488 0.36476 0.37045 0.38291 0.39728 Eigenvalues --- 0.40172 0.45992 0.64538 RFO step: Lambda=-1.83629909D-04 EMin= 4.81771532D-03 Quartic linear search produced a step of 0.73673. Iteration 1 RMS(Cart)= 0.01318905 RMS(Int)= 0.00023389 Iteration 2 RMS(Cart)= 0.00025667 RMS(Int)= 0.00010424 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00010424 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86088 0.00005 -0.00030 0.00133 0.00103 2.86191 R2 2.53219 0.00234 0.00265 0.00053 0.00323 2.53542 R3 2.03936 -0.00039 -0.00095 -0.00084 -0.00179 2.03758 R4 2.09202 0.00009 -0.00001 0.00036 0.00035 2.09236 R5 2.93425 0.00031 0.00065 0.00168 0.00236 2.93661 R6 2.93854 -0.00024 -0.00450 0.00336 -0.00120 2.93734 R7 2.85964 0.00028 -0.00065 0.00235 0.00174 2.86139 R8 2.94181 -0.00089 -0.00551 0.00173 -0.00376 2.93804 R9 2.09233 -0.00004 -0.00041 0.00024 -0.00016 2.09216 R10 2.93349 0.00072 0.00189 0.00195 0.00382 2.93731 R11 2.03907 -0.00029 -0.00092 -0.00062 -0.00154 2.03753 R12 2.09073 0.00006 -0.00172 0.00100 -0.00072 2.09001 R13 2.94006 0.00124 0.00429 0.00192 0.00617 2.94623 R14 2.72248 0.00137 0.00363 0.00382 0.00748 2.72996 R15 2.08504 -0.00019 0.00014 -0.00077 -0.00062 2.08441 R16 2.08678 0.00009 0.00019 -0.00001 0.00019 2.08697 R17 2.92282 0.00026 -0.00070 0.00067 -0.00001 2.92280 R18 2.08420 0.00001 0.00035 -0.00035 0.00000 2.08420 R19 2.08725 0.00000 0.00031 -0.00024 0.00007 2.08732 R20 2.08940 0.00017 -0.00117 0.00110 -0.00006 2.08934 R21 2.72749 0.00053 0.00206 0.00268 0.00473 2.73222 R22 2.71259 0.00292 0.00922 0.00103 0.01021 2.72281 R23 2.71456 0.00182 0.00463 0.00281 0.00743 2.72198 R24 2.08143 -0.00071 -0.00158 -0.00197 -0.00355 2.07788 R25 2.07677 0.00009 -0.00341 0.00157 -0.00184 2.07493 A1 2.00096 -0.00021 0.00002 -0.00018 -0.00030 2.00066 A2 2.08466 -0.00073 -0.00266 -0.00260 -0.00548 2.07918 A3 2.19725 0.00095 0.00360 0.00269 0.00608 2.20332 A4 1.96104 -0.00016 0.00012 -0.00152 -0.00142 1.95962 A5 1.87867 -0.00010 -0.00302 -0.00363 -0.00668 1.87199 A6 1.89106 0.00020 0.00422 0.00569 0.00991 1.90097 A7 1.94831 0.00009 0.00154 -0.00058 0.00096 1.94927 A8 1.92546 0.00021 -0.00099 0.00170 0.00072 1.92617 A9 1.85509 -0.00025 -0.00192 -0.00158 -0.00348 1.85161 A10 1.90129 0.00013 0.00021 0.00220 0.00239 1.90368 A11 1.95887 -0.00002 0.00056 -0.00043 0.00012 1.95899 A12 1.87449 -0.00009 -0.00062 -0.00175 -0.00235 1.87215 A13 1.92796 -0.00014 -0.00189 -0.00049 -0.00239 1.92557 A14 1.84812 -0.00008 -0.00014 0.00059 0.00044 1.84856 A15 1.94877 0.00020 0.00187 -0.00004 0.00186 1.95063 A16 2.00138 -0.00016 0.00017 -0.00006 -0.00003 2.00135 A17 2.19722 0.00088 0.00389 0.00228 0.00589 2.20310 A18 2.08421 -0.00070 -0.00306 -0.00213 -0.00547 2.07873 A19 1.94460 0.00051 0.00548 0.00269 0.00816 1.95276 A20 1.91507 0.00003 -0.00052 -0.00096 -0.00146 1.91361 A21 1.94919 -0.00063 -0.00006 0.00395 0.00398 1.95317 A22 1.99840 -0.00042 -0.00258 -0.00133 -0.00389 1.99451 A23 1.81880 -0.00011 -0.00363 -0.00195 -0.00558 1.81323 A24 1.83321 0.00058 0.00088 -0.00249 -0.00178 1.83144 A25 1.92822 -0.00017 -0.00033 -0.00087 -0.00117 1.92705 A26 1.91094 -0.00019 -0.00185 -0.00116 -0.00301 1.90794 A27 1.91656 0.00015 0.00110 0.00011 0.00116 1.91772 A28 1.85067 0.00009 0.00061 0.00075 0.00135 1.85203 A29 1.93296 -0.00005 -0.00012 0.00071 0.00061 1.93357 A30 1.92353 0.00016 0.00054 0.00044 0.00100 1.92453 A31 1.91931 0.00017 -0.00033 -0.00037 -0.00072 1.91859 A32 1.92732 -0.00008 0.00021 -0.00048 -0.00027 1.92705 A33 1.90938 -0.00031 -0.00155 -0.00081 -0.00235 1.90703 A34 1.93257 -0.00007 0.00008 0.00088 0.00098 1.93355 A35 1.92320 0.00018 0.00070 0.00014 0.00082 1.92401 A36 1.85098 0.00010 0.00091 0.00066 0.00157 1.85255 A37 1.91300 0.00020 0.00100 0.00008 0.00103 1.91403 A38 1.95317 0.00035 0.00271 0.00049 0.00319 1.95637 A39 1.93966 -0.00031 0.00056 0.00705 0.00774 1.94740 A40 1.99916 -0.00040 -0.00289 -0.00264 -0.00548 1.99368 A41 1.83582 0.00010 -0.00023 -0.00280 -0.00320 1.83262 A42 1.81748 0.00003 -0.00138 -0.00198 -0.00338 1.81410 A43 1.90794 -0.00016 -0.00062 -0.00266 -0.00389 1.90405 A44 1.90861 -0.00054 -0.00083 -0.00357 -0.00491 1.90371 A45 1.86650 -0.00018 -0.00227 -0.00838 -0.01113 1.85537 A46 1.90982 0.00023 0.00508 -0.00197 0.00317 1.91299 A47 1.87029 0.00044 -0.00262 0.00599 0.00344 1.87373 A48 1.91128 0.00016 0.00682 0.00002 0.00691 1.91818 A49 1.87715 -0.00059 -0.00902 0.00254 -0.00638 1.87078 A50 2.02238 -0.00006 0.00143 0.00105 0.00248 2.02486 D1 3.14113 0.00038 0.00981 0.00468 0.01446 -3.12759 D2 0.98912 0.00045 0.00990 0.00895 0.01882 1.00794 D3 -1.01024 0.00068 0.01156 0.00979 0.02137 -0.98887 D4 0.02497 -0.00030 -0.01384 0.00838 -0.00533 0.01964 D5 -2.12703 -0.00023 -0.01374 0.01264 -0.00098 -2.12801 D6 2.15679 0.00001 -0.01209 0.01349 0.00158 2.15837 D7 0.01942 -0.00055 -0.01243 -0.00950 -0.02194 -0.00252 D8 3.13071 0.00001 0.01232 -0.00587 0.00659 3.13731 D9 3.13367 0.00015 0.01274 -0.01357 -0.00071 3.13296 D10 -0.03822 0.00071 0.03749 -0.00994 0.02783 -0.01039 D11 -0.95338 -0.00023 0.00003 -0.00135 -0.00130 -0.95468 D12 -3.09124 -0.00021 0.00001 -0.00189 -0.00188 -3.09312 D13 1.16109 -0.00010 -0.00031 -0.00193 -0.00224 1.15885 D14 -3.11315 -0.00001 0.00096 0.00343 0.00444 -3.10871 D15 1.03217 0.00001 0.00094 0.00290 0.00386 1.03603 D16 -0.99868 0.00012 0.00062 0.00286 0.00350 -0.99518 D17 1.06978 -0.00017 0.00249 0.00268 0.00521 1.07499 D18 -1.06809 -0.00015 0.00247 0.00215 0.00464 -1.06346 D19 -3.09895 -0.00004 0.00215 0.00211 0.00428 -3.09467 D20 0.95127 -0.00003 -0.00329 -0.00377 -0.00713 0.94414 D21 -3.09423 -0.00014 -0.00425 -0.00682 -0.01113 -3.10536 D22 -1.07046 -0.00009 -0.00394 -0.00450 -0.00838 -1.07884 D23 3.10469 0.00004 -0.00099 -0.00080 -0.00181 3.10288 D24 -0.94081 -0.00007 -0.00195 -0.00385 -0.00581 -0.94662 D25 1.08296 -0.00002 -0.00164 -0.00154 -0.00306 1.07990 D26 -1.06352 0.00011 -0.00086 -0.00149 -0.00237 -1.06588 D27 1.17417 0.00000 -0.00182 -0.00455 -0.00636 1.16780 D28 -3.08525 0.00006 -0.00150 -0.00223 -0.00361 -3.08886 D29 0.97672 0.00039 0.00767 0.00520 0.01283 0.98955 D30 -2.13669 -0.00016 -0.01561 0.00174 -0.01372 -2.15041 D31 3.11745 0.00029 0.00578 0.00585 0.01156 3.12901 D32 0.00403 -0.00026 -0.01750 0.00239 -0.01499 -0.01096 D33 -1.01745 0.00047 0.00806 0.00432 0.01235 -1.00511 D34 2.15232 -0.00008 -0.01523 0.00086 -0.01420 2.13811 D35 3.11897 0.00002 -0.00050 0.00097 0.00047 3.11944 D36 -0.93248 -0.00012 -0.00014 0.00052 0.00042 -0.93206 D37 1.09292 0.00023 0.00059 -0.00079 -0.00031 1.09261 D38 0.95977 0.00005 -0.00008 0.00034 0.00028 0.96005 D39 -3.09168 -0.00009 0.00028 -0.00012 0.00023 -3.09145 D40 -1.06628 0.00026 0.00101 -0.00143 -0.00050 -1.06678 D41 -1.15293 -0.00007 -0.00120 0.00030 -0.00089 -1.15382 D42 1.07880 -0.00021 -0.00084 -0.00016 -0.00094 1.07786 D43 3.10420 0.00014 -0.00011 -0.00147 -0.00167 3.10254 D44 3.08896 0.00009 0.00250 0.00331 0.00579 3.09475 D45 -1.16229 -0.00002 0.00194 0.00303 0.00497 -1.15732 D46 0.95185 0.00016 0.00213 0.00291 0.00503 0.95688 D47 1.05945 0.00002 0.00262 0.00131 0.00394 1.06339 D48 3.09138 -0.00008 0.00207 0.00104 0.00312 3.09450 D49 -1.07766 0.00009 0.00225 0.00092 0.00318 -1.07448 D50 -1.03974 0.00013 0.00396 0.00156 0.00552 -1.03422 D51 0.99220 0.00002 0.00341 0.00128 0.00470 0.99690 D52 3.10634 0.00019 0.00359 0.00116 0.00476 3.11110 D53 -0.00868 0.00001 -0.00018 0.00052 0.00033 -0.00835 D54 -2.22061 -0.00031 -0.00241 0.00187 -0.00054 -2.22115 D55 2.07797 -0.00020 0.00086 0.00730 0.00818 2.08615 D56 2.19281 0.00039 0.00476 0.00231 0.00707 2.19988 D57 -0.01912 0.00007 0.00254 0.00366 0.00621 -0.01291 D58 -2.00372 0.00018 0.00580 0.00909 0.01493 -1.98880 D59 -2.10617 0.00041 -0.00034 -0.00222 -0.00261 -2.10877 D60 1.96508 0.00009 -0.00256 -0.00088 -0.00347 1.96162 D61 -0.01952 0.00020 0.00070 0.00455 0.00525 -0.01427 D62 -1.84328 0.00013 0.00441 0.02621 0.03064 -1.81264 D63 2.33854 -0.00007 0.00008 0.02209 0.02217 2.36071 D64 0.23145 0.00019 0.00428 0.02563 0.02991 0.26136 D65 0.00492 -0.00014 -0.00383 -0.00306 -0.00688 -0.00197 D66 2.13967 -0.00016 -0.00374 -0.00332 -0.00705 2.13263 D67 -2.10124 0.00003 -0.00214 -0.00190 -0.00402 -2.10527 D68 -2.12939 0.00000 -0.00408 -0.00252 -0.00659 -2.13597 D69 0.00537 -0.00003 -0.00398 -0.00278 -0.00676 -0.00138 D70 2.04764 0.00017 -0.00239 -0.00136 -0.00373 2.04391 D71 2.11147 -0.00017 -0.00509 -0.00414 -0.00924 2.10223 D72 -2.03696 -0.00020 -0.00499 -0.00441 -0.00940 -2.04636 D73 0.00531 -0.00001 -0.00339 -0.00298 -0.00638 -0.00106 D74 1.86966 -0.00034 -0.00377 -0.03124 -0.03507 1.83459 D75 -0.19917 -0.00047 -0.00511 -0.03335 -0.03843 -0.23760 D76 -2.30770 -0.00007 -0.00109 -0.02817 -0.02924 -2.33695 D77 0.34687 0.00061 0.00766 0.04960 0.05715 0.40403 D78 -1.72183 0.00041 -0.00187 0.05539 0.05357 -1.66827 D79 2.35556 0.00005 -0.00517 0.05136 0.04611 2.40167 D80 -0.36086 -0.00034 -0.00701 -0.04638 -0.05323 -0.41409 D81 1.70690 -0.00010 0.00138 -0.05347 -0.05211 1.65479 D82 -2.36494 -0.00047 0.00159 -0.05042 -0.04880 -2.41374 Item Value Threshold Converged? Maximum Force 0.002916 0.000450 NO RMS Force 0.000467 0.000300 NO Maximum Displacement 0.090914 0.001800 NO RMS Displacement 0.013229 0.001200 NO Predicted change in Energy=-1.850139D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.178001 0.182760 -0.310531 2 6 0 1.167954 0.804670 -0.001970 3 6 0 -0.831887 2.473467 0.026815 4 6 0 -1.207607 1.042912 -0.297362 5 1 0 -0.233840 -0.875313 -0.510441 6 1 0 -2.240446 0.803571 -0.493591 7 6 0 0.240393 2.959693 -0.988585 8 1 0 0.532971 4.010793 -0.807513 9 1 0 -1.708160 3.150012 0.014298 10 1 0 1.990441 0.064242 -0.037170 11 6 0 -0.131372 2.463379 1.414334 12 1 0 0.208495 3.478269 1.681075 13 1 0 -0.861142 2.170806 2.189888 14 6 0 1.057027 1.473630 1.396268 15 1 0 1.998513 1.987809 1.652461 16 1 0 0.915149 0.692179 2.163906 17 6 0 1.433913 1.956830 -1.010865 18 1 0 2.423238 2.425391 -0.855600 19 8 0 1.488580 1.470308 -2.371281 20 8 0 -0.263902 2.968356 -2.342311 21 6 0 0.271810 1.834819 -3.051459 22 1 0 -0.439247 0.997128 -3.009960 23 1 0 0.549184 2.181797 -4.055592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514456 0.000000 3 C 2.405974 2.604817 0.000000 4 C 1.341687 2.405682 1.514182 0.000000 5 H 1.078239 2.246311 3.443927 2.161761 0.000000 6 H 2.161619 3.443673 2.245755 1.078214 2.616372 7 C 2.888973 2.545172 1.554746 2.499708 3.893686 8 H 3.925087 3.366203 2.218628 3.478244 4.954824 9 H 3.354323 3.711189 1.107124 2.188048 4.318820 10 H 2.188815 1.107230 3.711333 3.354550 2.460523 11 C 2.859818 2.538795 1.554358 2.471014 3.855142 12 H 3.869916 3.301716 2.197406 3.442459 4.894086 13 H 3.266666 3.284478 2.184340 2.752925 4.118753 14 C 2.470790 1.553989 2.538320 2.860501 3.289287 15 H 3.442202 2.196995 3.299962 3.869606 4.225993 16 H 2.752694 2.183479 3.285160 3.269090 3.305955 17 C 2.497210 1.554373 2.545101 2.884780 3.324584 18 H 3.477490 2.220621 3.372952 3.925037 4.251335 19 O 2.946517 2.481836 3.484503 3.428299 3.454185 20 O 3.448921 3.494130 2.486017 2.963061 4.257986 21 C 3.231766 3.341207 3.331934 3.225033 3.749302 22 H 2.831671 3.415866 3.399375 2.819692 3.129828 23 H 4.307021 4.325645 4.319546 4.302054 4.746277 6 7 8 9 10 6 H 0.000000 7 C 3.323920 0.000000 8 H 4.251666 1.105984 0.000000 9 H 2.459078 2.199739 2.537515 0.000000 10 H 4.319182 3.514470 4.277021 4.817082 0.000000 11 C 3.292922 2.481644 2.787911 2.217617 3.516364 12 H 4.228533 2.719747 2.565529 2.561145 4.217023 13 H 3.312532 3.455200 3.783321 2.531694 4.186756 14 C 3.859258 2.926226 3.401247 3.516583 2.216389 15 H 4.896604 3.318233 3.505959 4.215889 2.560279 16 H 4.127043 3.941461 4.470860 4.188497 2.528892 17 C 3.885678 1.559077 2.252068 3.513867 2.199931 18 H 4.950889 2.251217 2.467574 4.283719 2.536171 19 O 4.227989 2.384971 3.132510 4.327994 2.770733 20 O 3.465659 1.444633 2.019229 2.769925 4.339311 21 C 3.730628 2.349846 3.136616 3.879288 3.895455 22 H 3.100629 2.898194 3.857221 3.923160 3.951093 23 H 4.729629 3.179152 3.727667 4.753635 4.765393 11 12 13 14 15 11 C 0.000000 12 H 1.103024 0.000000 13 H 1.104376 1.764220 0.000000 14 C 1.546681 2.195382 2.189808 0.000000 15 H 2.195287 2.329475 2.915466 1.102911 0.000000 16 H 2.189570 2.914581 2.311325 1.104564 1.764627 17 C 2.930580 3.326103 3.944347 2.483911 2.722689 18 H 3.417613 3.528224 4.486308 2.800588 2.581132 19 O 4.235719 4.700225 5.178431 3.792186 4.088806 20 O 3.792749 4.082990 4.640432 4.237456 4.694486 21 C 4.527797 5.010171 5.372912 4.530927 5.013160 22 H 4.671087 5.346161 5.347329 4.677685 5.353718 23 H 5.519288 5.891202 6.402746 5.521067 5.892373 16 17 18 19 20 16 H 0.000000 17 C 3.456533 0.000000 18 H 3.794176 1.105632 0.000000 19 O 4.637049 1.445830 2.020657 0.000000 20 O 5.184316 2.382962 3.118628 2.305684 0.000000 21 C 5.377689 2.351466 3.130370 1.440847 1.440411 22 H 5.356890 2.902780 3.856815 2.085264 2.088598 23 H 6.405860 3.178635 3.716365 2.055623 2.053075 21 22 23 21 C 0.000000 22 H 1.099567 0.000000 23 H 1.098005 1.863808 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.611354 0.687426 1.462980 2 6 0 -0.730677 1.303048 0.084449 3 6 0 -0.721966 -1.301590 0.113799 4 6 0 -0.605117 -0.654167 1.477594 5 1 0 -0.546091 1.334580 2.322941 6 1 0 -0.524910 -1.281558 2.350803 7 6 0 0.429522 -0.784979 -0.794179 8 1 0 0.401530 -1.247191 -1.798557 9 1 0 -0.699898 -2.406995 0.171391 10 1 0 -0.717687 2.409740 0.116414 11 6 0 -2.038152 -0.784276 -0.531235 12 1 0 -2.151379 -1.188389 -1.551301 13 1 0 -2.900781 -1.162096 0.045626 14 6 0 -2.042145 0.762286 -0.549986 15 1 0 -2.155965 1.140910 -1.579598 16 1 0 -2.907670 1.149040 0.016893 17 6 0 0.428533 0.774055 -0.805761 18 1 0 0.412979 1.220286 -1.817224 19 8 0 1.720012 1.153049 -0.277678 20 8 0 1.728252 -1.152620 -0.279298 21 6 0 2.336828 0.001703 0.330584 22 1 0 2.136008 0.003516 1.411656 23 1 0 3.394933 0.003693 0.037288 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0267647 1.1655530 1.0585059 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 387.8040182001 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\2\at3815minendopdtex2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000960 0.001160 -0.000948 Ang= -0.20 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114024497481 A.U. after 11 cycles NFock= 10 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 -0.000277284 0.000336384 0.000264768 2 6 0.000114971 0.000172030 -0.000645811 3 6 0.000307631 0.000295203 -0.000747702 4 6 0.000437014 -0.000142637 -0.000402293 5 1 0.000230703 0.000097006 -0.000267272 6 1 -0.000034982 0.000142944 0.000151958 7 6 0.000007389 -0.000965003 -0.000337720 8 1 0.000036230 0.000037752 -0.000163937 9 1 -0.000019056 -0.000054678 0.000069034 10 1 -0.000105840 -0.000033187 -0.000040586 11 6 0.000159360 0.000106699 0.000068563 12 1 -0.000081953 -0.000070139 -0.000110795 13 1 -0.000089579 -0.000054054 -0.000081940 14 6 0.000019167 0.000210216 0.000247374 15 1 -0.000017555 -0.000066198 -0.000103310 16 1 0.000012441 -0.000023131 -0.000066838 17 6 -0.001010661 -0.000452020 -0.000649699 18 1 0.000091157 -0.000042407 0.000016833 19 8 -0.000108962 0.000504099 0.000586520 20 8 -0.000116597 -0.000416899 0.000488457 21 6 0.000266429 0.000054438 0.001567681 22 1 0.000115906 0.000430711 0.000261717 23 1 0.000064069 -0.000067128 -0.000105000 ------------------------------------------------------------------- Cartesian Forces: Max 0.001567681 RMS 0.000357773 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001489624 RMS 0.000266564 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 12 13 14 15 DE= -1.98D-04 DEPred=-1.85D-04 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 1.68D-01 DXNew= 2.0182D+00 5.0421D-01 Trust test= 1.07D+00 RLast= 1.68D-01 DXMaxT set to 1.20D+00 ITU= 1 1 1 0 -1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00477 0.00491 0.00639 0.00776 0.01473 Eigenvalues --- 0.02084 0.02190 0.02901 0.03302 0.03708 Eigenvalues --- 0.04135 0.04535 0.04693 0.04952 0.05058 Eigenvalues --- 0.05087 0.05147 0.05591 0.06830 0.07105 Eigenvalues --- 0.07661 0.07716 0.07971 0.08063 0.08485 Eigenvalues --- 0.08565 0.08783 0.09308 0.09843 0.10066 Eigenvalues --- 0.10553 0.11669 0.12389 0.14736 0.16003 Eigenvalues --- 0.16623 0.18414 0.22544 0.24346 0.25616 Eigenvalues --- 0.27018 0.27239 0.27548 0.27991 0.29657 Eigenvalues --- 0.29930 0.31173 0.31459 0.31464 0.31535 Eigenvalues --- 0.31581 0.31582 0.31584 0.31608 0.31955 Eigenvalues --- 0.35855 0.36573 0.36979 0.38235 0.39594 Eigenvalues --- 0.40180 0.51048 0.66700 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 RFO step: Lambda=-1.95209545D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.07163 -0.07163 Iteration 1 RMS(Cart)= 0.00638445 RMS(Int)= 0.00003104 Iteration 2 RMS(Cart)= 0.00003455 RMS(Int)= 0.00001311 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001311 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86191 -0.00026 0.00007 -0.00042 -0.00034 2.86156 R2 2.53542 -0.00034 0.00023 -0.00030 -0.00006 2.53536 R3 2.03758 -0.00006 -0.00013 -0.00015 -0.00027 2.03730 R4 2.09236 -0.00006 0.00002 -0.00007 -0.00004 2.09232 R5 2.93661 0.00007 0.00017 0.00052 0.00070 2.93731 R6 2.93734 -0.00090 -0.00009 -0.00252 -0.00262 2.93472 R7 2.86139 -0.00020 0.00012 -0.00044 -0.00032 2.86107 R8 2.93804 -0.00099 -0.00027 -0.00248 -0.00274 2.93530 R9 2.09216 -0.00002 -0.00001 0.00002 0.00000 2.09217 R10 2.93731 -0.00009 0.00027 -0.00017 0.00011 2.93742 R11 2.03753 -0.00003 -0.00011 -0.00006 -0.00017 2.03736 R12 2.09001 0.00002 -0.00005 0.00009 0.00004 2.09005 R13 2.94623 -0.00054 0.00044 -0.00119 -0.00075 2.94548 R14 2.72996 -0.00125 0.00054 -0.00179 -0.00125 2.72871 R15 2.08441 -0.00012 -0.00004 -0.00026 -0.00030 2.08411 R16 2.08697 0.00002 0.00001 0.00013 0.00014 2.08711 R17 2.92280 -0.00004 0.00000 0.00005 0.00005 2.92286 R18 2.08420 -0.00007 0.00000 -0.00011 -0.00011 2.08409 R19 2.08732 -0.00003 0.00001 0.00001 0.00002 2.08734 R20 2.08934 0.00007 0.00000 0.00011 0.00011 2.08945 R21 2.73222 -0.00149 0.00034 -0.00268 -0.00235 2.72987 R22 2.72281 -0.00074 0.00073 -0.00040 0.00032 2.72313 R23 2.72198 -0.00081 0.00053 -0.00109 -0.00055 2.72143 R24 2.07788 -0.00039 -0.00025 -0.00087 -0.00112 2.07676 R25 2.07493 0.00009 -0.00013 -0.00011 -0.00024 2.07469 A1 2.00066 0.00003 -0.00002 0.00027 0.00024 2.00090 A2 2.07918 -0.00020 -0.00039 -0.00137 -0.00179 2.07739 A3 2.20332 0.00018 0.00044 0.00115 0.00156 2.20488 A4 1.95962 -0.00002 -0.00010 -0.00055 -0.00066 1.95896 A5 1.87199 0.00017 -0.00048 0.00100 0.00052 1.87251 A6 1.90097 -0.00025 0.00071 -0.00097 -0.00026 1.90071 A7 1.94927 -0.00001 0.00007 0.00087 0.00094 1.95021 A8 1.92617 0.00009 0.00005 0.00024 0.00030 1.92647 A9 1.85161 0.00002 -0.00025 -0.00062 -0.00087 1.85074 A10 1.90368 -0.00024 0.00017 -0.00100 -0.00083 1.90286 A11 1.95899 0.00000 0.00001 -0.00028 -0.00028 1.95871 A12 1.87215 0.00016 -0.00017 -0.00030 -0.00047 1.87168 A13 1.92557 0.00012 -0.00017 0.00091 0.00073 1.92631 A14 1.84856 0.00004 0.00003 0.00098 0.00101 1.84957 A15 1.95063 -0.00008 0.00013 -0.00029 -0.00016 1.95047 A16 2.00135 -0.00001 0.00000 -0.00012 -0.00013 2.00122 A17 2.20310 0.00018 0.00042 0.00124 0.00165 2.20475 A18 2.07873 -0.00017 -0.00039 -0.00112 -0.00153 2.07721 A19 1.95276 0.00015 0.00058 0.00145 0.00203 1.95479 A20 1.91361 0.00014 -0.00010 0.00054 0.00044 1.91405 A21 1.95317 -0.00052 0.00029 -0.00265 -0.00235 1.95082 A22 1.99451 -0.00012 -0.00028 -0.00013 -0.00041 1.99410 A23 1.81323 0.00008 -0.00040 -0.00032 -0.00072 1.81251 A24 1.83144 0.00025 -0.00013 0.00086 0.00071 1.83214 A25 1.92705 -0.00006 -0.00008 -0.00046 -0.00054 1.92651 A26 1.90794 -0.00005 -0.00022 -0.00131 -0.00152 1.90641 A27 1.91772 -0.00002 0.00008 0.00012 0.00019 1.91791 A28 1.85203 0.00003 0.00010 0.00069 0.00078 1.85281 A29 1.93357 0.00005 0.00004 0.00091 0.00096 1.93452 A30 1.92453 0.00005 0.00007 0.00003 0.00011 1.92463 A31 1.91859 -0.00013 -0.00005 -0.00028 -0.00033 1.91826 A32 1.92705 -0.00001 -0.00002 -0.00088 -0.00090 1.92615 A33 1.90703 0.00000 -0.00017 -0.00018 -0.00035 1.90668 A34 1.93355 0.00007 0.00007 0.00039 0.00046 1.93401 A35 1.92401 0.00008 0.00006 0.00056 0.00061 1.92462 A36 1.85255 0.00000 0.00011 0.00041 0.00052 1.85307 A37 1.91403 0.00011 0.00007 0.00041 0.00048 1.91451 A38 1.95637 0.00010 0.00023 0.00049 0.00072 1.95708 A39 1.94740 -0.00045 0.00055 -0.00117 -0.00060 1.94681 A40 1.99368 -0.00006 -0.00039 0.00030 -0.00008 1.99359 A41 1.83262 0.00020 -0.00023 0.00005 -0.00021 1.83241 A42 1.81410 0.00008 -0.00024 -0.00022 -0.00046 1.81363 A43 1.90405 -0.00057 -0.00028 -0.00298 -0.00335 1.90070 A44 1.90371 -0.00068 -0.00035 -0.00282 -0.00324 1.90047 A45 1.85537 0.00072 -0.00080 0.00067 -0.00019 1.85519 A46 1.91299 -0.00005 0.00023 0.00175 0.00198 1.91497 A47 1.87373 -0.00025 0.00025 -0.00104 -0.00078 1.87295 A48 1.91818 -0.00034 0.00049 -0.00161 -0.00110 1.91708 A49 1.87078 -0.00013 -0.00046 0.00014 -0.00030 1.87047 A50 2.02486 0.00012 0.00018 0.00013 0.00031 2.02517 D1 -3.12759 0.00006 0.00104 -0.00238 -0.00134 -3.12893 D2 1.00794 -0.00003 0.00135 -0.00381 -0.00246 1.00548 D3 -0.98887 -0.00002 0.00153 -0.00312 -0.00158 -0.99045 D4 0.01964 -0.00004 -0.00038 -0.01092 -0.01128 0.00836 D5 -2.12801 -0.00013 -0.00007 -0.01234 -0.01240 -2.14041 D6 2.15837 -0.00012 0.00011 -0.01166 -0.01153 2.14684 D7 -0.00252 0.00001 -0.00157 0.00522 0.00365 0.00113 D8 3.13731 0.00004 0.00047 0.00945 0.00993 -3.13595 D9 3.13296 0.00011 -0.00005 0.01446 0.01443 -3.13580 D10 -0.01039 0.00014 0.00199 0.01869 0.02071 0.01031 D11 -0.95468 0.00008 -0.00009 0.00001 -0.00008 -0.95476 D12 -3.09312 0.00008 -0.00013 0.00030 0.00017 -3.09296 D13 1.15885 0.00009 -0.00016 0.00041 0.00025 1.15910 D14 -3.10871 -0.00001 0.00032 -0.00053 -0.00021 -3.10892 D15 1.03603 0.00000 0.00028 -0.00024 0.00003 1.03607 D16 -0.99518 0.00001 0.00025 -0.00013 0.00012 -0.99506 D17 1.07499 -0.00012 0.00037 -0.00093 -0.00056 1.07443 D18 -1.06346 -0.00012 0.00033 -0.00064 -0.00031 -1.06377 D19 -3.09467 -0.00011 0.00031 -0.00053 -0.00022 -3.09489 D20 0.94414 0.00007 -0.00051 -0.00262 -0.00314 0.94100 D21 -3.10536 0.00015 -0.00080 -0.00152 -0.00232 -3.10768 D22 -1.07884 0.00002 -0.00060 -0.00224 -0.00283 -1.08167 D23 3.10288 -0.00007 -0.00013 -0.00381 -0.00394 3.09893 D24 -0.94662 0.00001 -0.00042 -0.00270 -0.00312 -0.94974 D25 1.07990 -0.00012 -0.00022 -0.00343 -0.00363 1.07627 D26 -1.06588 -0.00002 -0.00017 -0.00300 -0.00317 -1.06906 D27 1.16780 0.00006 -0.00046 -0.00190 -0.00235 1.16545 D28 -3.08886 -0.00007 -0.00026 -0.00262 -0.00286 -3.09172 D29 0.98955 0.00003 0.00092 -0.00290 -0.00199 0.98756 D30 -2.15041 0.00000 -0.00098 -0.00681 -0.00779 -2.15820 D31 3.12901 0.00001 0.00083 -0.00265 -0.00183 3.12718 D32 -0.01096 -0.00002 -0.00107 -0.00656 -0.00762 -0.01858 D33 -1.00511 0.00002 0.00088 -0.00340 -0.00252 -1.00763 D34 2.13811 -0.00001 -0.00102 -0.00731 -0.00832 2.12980 D35 3.11944 -0.00014 0.00003 -0.00454 -0.00450 3.11493 D36 -0.93206 -0.00008 0.00003 -0.00318 -0.00314 -0.93521 D37 1.09261 0.00001 -0.00002 -0.00336 -0.00339 1.08922 D38 0.96005 -0.00006 0.00002 -0.00411 -0.00408 0.95597 D39 -3.09145 0.00000 0.00002 -0.00274 -0.00272 -3.09417 D40 -1.06678 0.00009 -0.00004 -0.00292 -0.00297 -1.06975 D41 -1.15382 -0.00005 -0.00006 -0.00485 -0.00492 -1.15874 D42 1.07786 0.00001 -0.00007 -0.00349 -0.00355 1.07431 D43 3.10254 0.00009 -0.00012 -0.00367 -0.00381 3.09873 D44 3.09475 -0.00006 0.00041 0.00040 0.00081 3.09556 D45 -1.15732 -0.00008 0.00036 0.00019 0.00055 -1.15677 D46 0.95688 -0.00006 0.00036 -0.00052 -0.00016 0.95672 D47 1.06339 0.00013 0.00028 0.00120 0.00148 1.06487 D48 3.09450 0.00011 0.00022 0.00100 0.00123 3.09573 D49 -1.07448 0.00012 0.00023 0.00028 0.00051 -1.07397 D50 -1.03422 0.00000 0.00040 -0.00035 0.00004 -1.03417 D51 0.99690 -0.00002 0.00034 -0.00055 -0.00021 0.99669 D52 3.11110 -0.00001 0.00034 -0.00127 -0.00093 3.11017 D53 -0.00835 0.00000 0.00002 0.00467 0.00470 -0.00366 D54 -2.22115 -0.00017 -0.00004 0.00343 0.00340 -2.21775 D55 2.08615 -0.00035 0.00059 0.00353 0.00412 2.09028 D56 2.19988 0.00022 0.00051 0.00696 0.00747 2.20736 D57 -0.01291 0.00005 0.00044 0.00573 0.00617 -0.00674 D58 -1.98880 -0.00014 0.00107 0.00582 0.00690 -1.98190 D59 -2.10877 0.00041 -0.00019 0.00703 0.00684 -2.10193 D60 1.96162 0.00023 -0.00025 0.00579 0.00554 1.96716 D61 -0.01427 0.00005 0.00038 0.00588 0.00627 -0.00800 D62 -1.81264 -0.00007 0.00219 0.00055 0.00275 -1.80989 D63 2.36071 -0.00002 0.00159 0.00041 0.00200 2.36271 D64 0.26136 -0.00003 0.00214 0.00033 0.00247 0.26382 D65 -0.00197 -0.00001 -0.00049 0.00139 0.00089 -0.00107 D66 2.13263 -0.00006 -0.00050 0.00035 -0.00016 2.13247 D67 -2.10527 0.00003 -0.00029 0.00143 0.00114 -2.10412 D68 -2.13597 0.00005 -0.00047 0.00127 0.00080 -2.13517 D69 -0.00138 -0.00001 -0.00048 0.00023 -0.00025 -0.00163 D70 2.04391 0.00009 -0.00027 0.00132 0.00105 2.04496 D71 2.10223 -0.00006 -0.00066 -0.00015 -0.00081 2.10143 D72 -2.04636 -0.00011 -0.00067 -0.00119 -0.00186 -2.04822 D73 -0.00106 -0.00002 -0.00046 -0.00010 -0.00056 -0.00162 D74 1.83459 -0.00005 -0.00251 -0.01016 -0.01267 1.82192 D75 -0.23760 -0.00007 -0.00275 -0.01007 -0.01280 -0.25041 D76 -2.33695 -0.00012 -0.00209 -0.01032 -0.01240 -2.34935 D77 0.40403 0.00025 0.00409 0.01108 0.01516 0.41919 D78 -1.66827 0.00027 0.00384 0.01168 0.01553 -1.65274 D79 2.40167 0.00033 0.00330 0.01107 0.01437 2.41603 D80 -0.41409 -0.00018 -0.00381 -0.00690 -0.01070 -0.42478 D81 1.65479 0.00000 -0.00373 -0.00529 -0.00903 1.64576 D82 -2.41374 -0.00017 -0.00350 -0.00609 -0.00958 -2.42332 Item Value Threshold Converged? Maximum Force 0.001490 0.000450 NO RMS Force 0.000267 0.000300 YES Maximum Displacement 0.040362 0.001800 NO RMS Displacement 0.006393 0.001200 NO Predicted change in Energy=-2.622328D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.177742 0.186055 -0.316834 2 6 0 1.168066 0.805999 -0.004583 3 6 0 -0.830723 2.475987 0.025569 4 6 0 -1.207231 1.046240 -0.300474 5 1 0 -0.230587 -0.869339 -0.530462 6 1 0 -2.241517 0.808036 -0.489837 7 6 0 0.241051 2.961229 -0.988612 8 1 0 0.532919 4.013210 -0.811425 9 1 0 -1.706777 3.152832 0.013810 10 1 0 1.989639 0.064673 -0.041474 11 6 0 -0.131279 2.463079 1.413666 12 1 0 0.208344 3.477439 1.682068 13 1 0 -0.863032 2.169286 2.186991 14 6 0 1.056129 1.472101 1.395346 15 1 0 1.998141 1.984521 1.652882 16 1 0 0.912747 0.688792 2.160822 17 6 0 1.435522 1.960073 -1.008752 18 1 0 2.423845 2.429716 -0.850008 19 8 0 1.495033 1.476743 -2.368781 20 8 0 -0.264653 2.965950 -2.341128 21 6 0 0.271041 1.828338 -3.043137 22 1 0 -0.436595 0.989277 -2.988601 23 1 0 0.539724 2.167270 -4.052231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514275 0.000000 3 C 2.405703 2.604789 0.000000 4 C 1.341653 2.405681 1.514013 0.000000 5 H 1.078094 2.244891 3.443913 2.162446 0.000000 6 H 2.162396 3.443941 2.244558 1.078122 2.618983 7 C 2.885873 2.544147 1.553294 2.497646 3.886592 8 H 3.923872 3.367582 2.218813 3.477369 4.949865 9 H 3.353958 3.711157 1.107126 2.187704 4.318938 10 H 2.188172 1.107207 3.711249 3.354181 2.457822 11 C 2.860354 2.538827 1.554414 2.470502 3.859340 12 H 3.870127 3.301886 2.196943 3.441664 4.897186 13 H 3.266797 3.284343 2.183313 2.750851 4.125261 14 C 2.471419 1.554357 2.538560 2.860063 3.293435 15 H 3.442198 2.196618 3.300327 3.869157 4.228326 16 H 2.753305 2.183554 3.285279 3.268035 3.313306 17 C 2.495698 1.552989 2.543984 2.884596 3.318171 18 H 3.476571 2.219951 3.370607 3.924373 4.246397 19 O 2.945256 2.479160 3.484328 3.430081 3.444021 20 O 3.439932 3.489629 2.482287 2.956012 4.241358 21 C 3.214223 3.329060 3.324198 3.212346 3.720569 22 H 2.801876 3.393065 3.383912 2.796990 3.088583 23 H 4.288724 4.316401 4.312990 4.287685 4.713516 6 7 8 9 10 6 H 0.000000 7 C 3.323877 0.000000 8 H 4.251359 1.106004 0.000000 9 H 2.457168 2.198999 2.537222 0.000000 10 H 4.319293 3.513498 4.278528 4.816977 0.000000 11 C 3.288707 2.481476 2.791969 2.217555 3.516828 12 H 4.224299 2.720308 2.570973 2.560497 4.217889 13 H 3.304335 3.454074 3.786717 2.530214 4.187264 14 C 3.856082 2.926621 3.405998 3.516696 2.217374 15 H 4.893880 3.319460 3.512159 4.216388 2.560612 16 H 4.121843 3.941330 4.475519 4.188443 2.529690 17 C 3.888069 1.558679 2.251444 3.513168 2.198912 18 H 4.952290 2.250846 2.466687 4.281485 2.536866 19 O 4.235493 2.383492 3.128048 4.328695 2.766754 20 O 3.462927 1.443973 2.018134 2.767739 4.334472 21 C 3.724689 2.346362 3.134132 3.874400 3.882535 22 H 3.087785 2.889248 3.850223 3.912647 3.927730 23 H 4.719477 3.178889 3.729660 4.748767 4.754927 11 12 13 14 15 11 C 0.000000 12 H 1.102865 0.000000 13 H 1.104450 1.764670 0.000000 14 C 1.546710 2.195981 2.189965 0.000000 15 H 2.195603 2.330886 2.916457 1.102853 0.000000 16 H 2.190051 2.915809 2.312128 1.104574 1.764935 17 C 2.928479 3.323985 3.942067 2.482286 2.720557 18 H 3.413794 3.523858 4.482716 2.798087 2.577573 19 O 4.233751 4.697630 5.176402 3.789632 4.084694 20 O 3.790665 4.083069 4.636441 4.235243 4.694204 21 C 4.519718 5.005101 5.362519 4.521439 5.005983 22 H 4.652447 5.331233 5.325507 4.656215 5.334962 23 H 5.514868 5.891395 6.394968 5.515979 5.891408 16 17 18 19 20 16 H 0.000000 17 C 3.454801 0.000000 18 H 3.792009 1.105688 0.000000 19 O 4.634353 1.444586 2.019287 0.000000 20 O 5.180663 2.382773 3.120738 2.305428 0.000000 21 C 5.365776 2.347785 3.131460 1.441018 1.440121 22 H 5.331752 2.892589 3.851047 2.086381 2.087108 23 H 6.397427 3.179331 3.724650 2.055103 2.052507 21 22 23 21 C 0.000000 22 H 1.098975 0.000000 23 H 1.097877 1.863377 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.602911 0.679092 1.466062 2 6 0 -0.726116 1.302911 0.091762 3 6 0 -0.722220 -1.301835 0.106245 4 6 0 -0.601721 -0.662540 1.473365 5 1 0 -0.522049 1.322571 2.327272 6 1 0 -0.528639 -1.296360 2.342433 7 6 0 0.428069 -0.782071 -0.798964 8 1 0 0.402680 -1.240246 -1.805283 9 1 0 -0.702388 -2.407583 0.157788 10 1 0 -0.710040 2.409313 0.130788 11 6 0 -2.039069 -0.778421 -0.532621 12 1 0 -2.155236 -1.177107 -1.554318 13 1 0 -2.899980 -1.158607 0.045392 14 6 0 -2.040849 0.768259 -0.541996 15 1 0 -2.156267 1.153733 -1.568824 16 1 0 -2.903675 1.153467 0.030044 17 6 0 0.427460 0.776596 -0.804916 18 1 0 0.408513 1.226416 -1.814792 19 8 0 1.720206 1.152730 -0.281315 20 8 0 1.724809 -1.152693 -0.283056 21 6 0 2.327860 0.000200 0.334288 22 1 0 2.114939 0.000180 1.412439 23 1 0 3.389009 0.000780 0.052689 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0267402 1.1686090 1.0610679 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 387.9863349800 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\2\at3815minendopdtex2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.002309 -0.000547 0.000612 Ang= -0.28 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114050867300 A.U. after 11 cycles NFock= 10 Conv=0.55D-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 -0.000271832 0.000273260 -0.000278082 2 6 0.000075355 -0.000007215 0.000020775 3 6 0.000022676 0.000187412 0.000008782 4 6 0.000204991 -0.000396093 0.000126152 5 1 -0.000016965 -0.000069746 0.000186461 6 1 0.000003103 0.000028370 -0.000203262 7 6 0.000079795 -0.000068087 -0.000094844 8 1 0.000041001 0.000074627 0.000016219 9 1 -0.000037608 -0.000003381 0.000071953 10 1 -0.000046784 -0.000029912 0.000073742 11 6 0.000040662 0.000008695 0.000119119 12 1 0.000000018 -0.000068583 -0.000045748 13 1 0.000007491 -0.000018483 0.000015104 14 6 0.000004724 0.000056050 0.000122231 15 1 -0.000034944 -0.000035104 -0.000026557 16 1 -0.000008838 0.000047568 -0.000052913 17 6 -0.000250663 -0.000067091 -0.000485113 18 1 0.000146559 0.000011378 0.000086415 19 8 -0.000522620 0.000368901 -0.000185083 20 8 0.000020184 -0.000424535 0.000088137 21 6 0.000404384 0.000132353 0.000480195 22 1 0.000044457 0.000086414 0.000152848 23 1 0.000094854 -0.000086796 -0.000196532 ------------------------------------------------------------------- Cartesian Forces: Max 0.000522620 RMS 0.000175295 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000629421 RMS 0.000084063 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 12 13 14 15 16 DE= -2.64D-05 DEPred=-2.62D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 5.88D-02 DXNew= 2.0182D+00 1.7640D-01 Trust test= 1.01D+00 RLast= 5.88D-02 DXMaxT set to 1.20D+00 ITU= 1 1 1 1 0 -1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00424 0.00525 0.00731 0.00787 0.01466 Eigenvalues --- 0.02092 0.02242 0.02891 0.03278 0.03671 Eigenvalues --- 0.04123 0.04513 0.04682 0.04948 0.05057 Eigenvalues --- 0.05118 0.05150 0.05595 0.06822 0.07079 Eigenvalues --- 0.07704 0.07803 0.07972 0.08021 0.08330 Eigenvalues --- 0.08579 0.08793 0.09330 0.09813 0.10063 Eigenvalues --- 0.10552 0.11659 0.12359 0.14736 0.16002 Eigenvalues --- 0.16606 0.18408 0.22454 0.24600 0.25596 Eigenvalues --- 0.26992 0.27196 0.27585 0.28024 0.29902 Eigenvalues --- 0.30196 0.31244 0.31459 0.31464 0.31545 Eigenvalues --- 0.31579 0.31582 0.31584 0.31598 0.32473 Eigenvalues --- 0.36347 0.36508 0.36906 0.38123 0.39842 Eigenvalues --- 0.40481 0.47200 0.65611 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 RFO step: Lambda=-2.49217845D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.99246 0.02242 -0.01488 Iteration 1 RMS(Cart)= 0.00315011 RMS(Int)= 0.00000924 Iteration 2 RMS(Cart)= 0.00001040 RMS(Int)= 0.00000367 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000367 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86156 0.00007 0.00002 0.00017 0.00018 2.86175 R2 2.53536 -0.00033 0.00005 -0.00040 -0.00035 2.53501 R3 2.03730 0.00003 -0.00002 0.00008 0.00006 2.03736 R4 2.09232 -0.00002 0.00001 -0.00007 -0.00007 2.09225 R5 2.93731 0.00006 0.00003 0.00004 0.00007 2.93738 R6 2.93472 0.00014 0.00000 0.00034 0.00034 2.93506 R7 2.86107 0.00016 0.00003 0.00039 0.00042 2.86149 R8 2.93530 0.00001 -0.00004 -0.00028 -0.00032 2.93498 R9 2.09217 0.00003 0.00000 0.00005 0.00005 2.09222 R10 2.93742 0.00007 0.00006 0.00035 0.00040 2.93782 R11 2.03736 0.00003 -0.00002 0.00008 0.00006 2.03741 R12 2.09005 0.00008 -0.00001 0.00026 0.00025 2.09029 R13 2.94548 -0.00018 0.00010 -0.00010 -0.00001 2.94547 R14 2.72871 -0.00018 0.00012 -0.00022 -0.00009 2.72862 R15 2.08411 -0.00007 -0.00001 -0.00024 -0.00025 2.08387 R16 2.08711 0.00001 0.00000 0.00005 0.00005 2.08716 R17 2.92286 -0.00007 0.00000 -0.00021 -0.00021 2.92264 R18 2.08409 -0.00005 0.00000 -0.00015 -0.00014 2.08395 R19 2.08734 -0.00007 0.00000 -0.00020 -0.00019 2.08715 R20 2.08945 0.00015 0.00000 0.00042 0.00041 2.08986 R21 2.72987 -0.00023 0.00009 -0.00064 -0.00056 2.72931 R22 2.72313 -0.00063 0.00015 -0.00126 -0.00111 2.72202 R23 2.72143 -0.00026 0.00011 -0.00035 -0.00023 2.72120 R24 2.07676 -0.00009 -0.00004 -0.00004 -0.00008 2.07668 R25 2.07469 0.00018 -0.00003 0.00037 0.00035 2.07504 A1 2.00090 0.00004 -0.00001 0.00014 0.00013 2.00103 A2 2.07739 -0.00003 -0.00007 -0.00036 -0.00043 2.07696 A3 2.20488 -0.00001 0.00008 0.00024 0.00032 2.20520 A4 1.95896 -0.00001 -0.00002 -0.00027 -0.00029 1.95867 A5 1.87251 0.00002 -0.00010 -0.00039 -0.00049 1.87202 A6 1.90071 -0.00004 0.00015 0.00058 0.00073 1.90145 A7 1.95021 -0.00004 0.00001 -0.00040 -0.00039 1.94982 A8 1.92647 0.00004 0.00001 0.00069 0.00070 1.92718 A9 1.85074 0.00003 -0.00005 -0.00023 -0.00027 1.85047 A10 1.90286 -0.00006 0.00004 -0.00123 -0.00119 1.90167 A11 1.95871 0.00000 0.00000 -0.00013 -0.00012 1.95859 A12 1.87168 0.00003 -0.00003 0.00064 0.00061 1.87229 A13 1.92631 0.00003 -0.00004 0.00033 0.00029 1.92660 A14 1.84957 0.00002 0.00000 0.00055 0.00055 1.85012 A15 1.95047 -0.00002 0.00003 -0.00015 -0.00012 1.95035 A16 2.00122 0.00000 0.00000 -0.00008 -0.00008 2.00114 A17 2.20475 0.00000 0.00008 0.00024 0.00032 2.20506 A18 2.07721 0.00000 -0.00007 -0.00015 -0.00023 2.07698 A19 1.95479 -0.00003 0.00011 0.00041 0.00051 1.95530 A20 1.91405 0.00006 -0.00003 0.00007 0.00004 1.91409 A21 1.95082 -0.00003 0.00008 -0.00099 -0.00091 1.94991 A22 1.99410 0.00001 -0.00005 0.00032 0.00027 1.99437 A23 1.81251 0.00007 -0.00008 0.00050 0.00042 1.81294 A24 1.83214 -0.00009 -0.00003 -0.00041 -0.00045 1.83169 A25 1.92651 0.00000 -0.00001 -0.00033 -0.00034 1.92617 A26 1.90641 0.00003 -0.00003 0.00014 0.00010 1.90652 A27 1.91791 -0.00004 0.00002 0.00016 0.00017 1.91808 A28 1.85281 0.00001 0.00001 0.00027 0.00028 1.85309 A29 1.93452 0.00001 0.00000 -0.00019 -0.00018 1.93434 A30 1.92463 -0.00001 0.00001 -0.00004 -0.00003 1.92460 A31 1.91826 0.00000 -0.00001 -0.00013 -0.00014 1.91812 A32 1.92615 -0.00002 0.00000 -0.00010 -0.00009 1.92605 A33 1.90668 0.00000 -0.00003 -0.00018 -0.00021 1.90647 A34 1.93401 0.00003 0.00001 0.00035 0.00036 1.93437 A35 1.92462 -0.00003 0.00001 -0.00014 -0.00014 1.92449 A36 1.85307 0.00001 0.00002 0.00020 0.00022 1.85329 A37 1.91451 -0.00006 0.00001 -0.00004 -0.00003 1.91448 A38 1.95708 -0.00001 0.00004 -0.00075 -0.00071 1.95637 A39 1.94681 0.00003 0.00012 0.00115 0.00128 1.94808 A40 1.99359 0.00003 -0.00008 0.00018 0.00011 1.99370 A41 1.83241 0.00000 -0.00005 -0.00031 -0.00036 1.83205 A42 1.81363 0.00002 -0.00005 -0.00013 -0.00017 1.81346 A43 1.90070 0.00001 -0.00003 -0.00104 -0.00110 1.89960 A44 1.90047 -0.00004 -0.00005 -0.00084 -0.00091 1.89956 A45 1.85519 0.00012 -0.00016 -0.00060 -0.00078 1.85441 A46 1.91497 -0.00009 0.00003 0.00026 0.00030 1.91527 A47 1.87295 -0.00008 0.00006 -0.00014 -0.00007 1.87288 A48 1.91708 -0.00012 0.00011 -0.00087 -0.00076 1.91632 A49 1.87047 0.00014 -0.00009 0.00134 0.00126 1.87173 A50 2.02517 0.00004 0.00003 -0.00003 0.00001 2.02518 D1 -3.12893 -0.00003 0.00023 0.00179 0.00201 -3.12692 D2 1.00548 0.00001 0.00030 0.00273 0.00303 1.00851 D3 -0.99045 -0.00002 0.00033 0.00290 0.00323 -0.98722 D4 0.00836 0.00002 0.00001 0.00502 0.00503 0.01339 D5 -2.14041 0.00006 0.00008 0.00596 0.00604 -2.13437 D6 2.14684 0.00003 0.00011 0.00613 0.00625 2.15309 D7 0.00113 -0.00004 -0.00035 -0.00395 -0.00430 -0.00317 D8 -3.13595 -0.00006 0.00002 -0.00780 -0.00778 3.13946 D9 -3.13580 -0.00009 -0.00012 -0.00745 -0.00757 3.13982 D10 0.01031 -0.00012 0.00026 -0.01131 -0.01105 -0.00073 D11 -0.95476 0.00003 -0.00002 0.00021 0.00019 -0.95457 D12 -3.09296 0.00000 -0.00003 -0.00008 -0.00010 -3.09306 D13 1.15910 0.00000 -0.00004 -0.00016 -0.00020 1.15890 D14 -3.10892 0.00006 0.00007 0.00106 0.00113 -3.10778 D15 1.03607 0.00003 0.00006 0.00078 0.00084 1.03691 D16 -0.99506 0.00003 0.00005 0.00069 0.00074 -0.99431 D17 1.07443 0.00001 0.00008 0.00059 0.00067 1.07510 D18 -1.06377 -0.00002 0.00007 0.00030 0.00037 -1.06339 D19 -3.09489 -0.00002 0.00007 0.00021 0.00028 -3.09461 D20 0.94100 0.00004 -0.00008 -0.00103 -0.00112 0.93988 D21 -3.10768 0.00002 -0.00015 -0.00141 -0.00155 -3.10923 D22 -1.08167 0.00006 -0.00010 -0.00131 -0.00140 -1.08307 D23 3.09893 0.00002 0.00000 -0.00052 -0.00052 3.09842 D24 -0.94974 0.00000 -0.00006 -0.00089 -0.00095 -0.95069 D25 1.07627 0.00004 -0.00002 -0.00079 -0.00080 1.07547 D26 -1.06906 0.00002 -0.00001 -0.00074 -0.00076 -1.06981 D27 1.16545 0.00000 -0.00008 -0.00112 -0.00119 1.16426 D28 -3.09172 0.00004 -0.00003 -0.00102 -0.00104 -3.09276 D29 0.98756 0.00004 0.00021 0.00334 0.00354 0.99110 D30 -2.15820 0.00006 -0.00015 0.00689 0.00675 -2.15145 D31 3.12718 0.00003 0.00019 0.00280 0.00299 3.13017 D32 -0.01858 0.00005 -0.00017 0.00636 0.00619 -0.01239 D33 -1.00763 0.00002 0.00020 0.00297 0.00318 -1.00445 D34 2.12980 0.00005 -0.00015 0.00653 0.00638 2.13618 D35 3.11493 -0.00002 0.00004 -0.00220 -0.00216 3.11278 D36 -0.93521 0.00001 0.00003 -0.00140 -0.00137 -0.93657 D37 1.08922 -0.00007 0.00002 -0.00245 -0.00243 1.08679 D38 0.95597 0.00000 0.00004 -0.00142 -0.00139 0.95458 D39 -3.09417 0.00004 0.00002 -0.00063 -0.00060 -3.09477 D40 -1.06975 -0.00005 0.00002 -0.00168 -0.00166 -1.07141 D41 -1.15874 -0.00001 0.00002 -0.00176 -0.00174 -1.16047 D42 1.07431 0.00003 0.00001 -0.00096 -0.00095 1.07336 D43 3.09873 -0.00005 0.00000 -0.00201 -0.00201 3.09672 D44 3.09556 -0.00004 0.00008 -0.00039 -0.00031 3.09525 D45 -1.15677 -0.00001 0.00007 -0.00017 -0.00010 -1.15686 D46 0.95672 -0.00003 0.00008 -0.00004 0.00004 0.95675 D47 1.06487 0.00001 0.00005 0.00046 0.00050 1.06538 D48 3.09573 0.00003 0.00004 0.00068 0.00071 3.09644 D49 -1.07397 0.00002 0.00004 0.00081 0.00085 -1.07312 D50 -1.03417 -0.00002 0.00008 -0.00021 -0.00012 -1.03430 D51 0.99669 0.00000 0.00007 0.00001 0.00009 0.99677 D52 3.11017 -0.00001 0.00008 0.00014 0.00022 3.11039 D53 -0.00366 -0.00003 -0.00003 0.00085 0.00082 -0.00283 D54 -2.21775 0.00001 -0.00003 0.00176 0.00173 -2.21602 D55 2.09028 -0.00003 0.00009 0.00201 0.00210 2.09238 D56 2.20736 -0.00001 0.00005 0.00171 0.00176 2.20911 D57 -0.00674 0.00003 0.00005 0.00262 0.00266 -0.00408 D58 -1.98190 0.00000 0.00017 0.00287 0.00304 -1.97886 D59 -2.10193 0.00002 -0.00009 0.00222 0.00213 -2.09980 D60 1.96716 0.00006 -0.00009 0.00313 0.00303 1.97019 D61 -0.00800 0.00003 0.00003 0.00338 0.00341 -0.00459 D62 -1.80989 -0.00008 0.00044 0.00172 0.00216 -1.80773 D63 2.36271 -0.00007 0.00031 0.00145 0.00176 2.36447 D64 0.26382 -0.00007 0.00043 0.00104 0.00146 0.26528 D65 -0.00107 -0.00001 -0.00011 -0.00084 -0.00095 -0.00202 D66 2.13247 -0.00001 -0.00010 -0.00082 -0.00092 2.13154 D67 -2.10412 0.00000 -0.00007 -0.00044 -0.00051 -2.10464 D68 -2.13517 0.00000 -0.00010 -0.00041 -0.00051 -2.13568 D69 -0.00163 0.00001 -0.00010 -0.00038 -0.00048 -0.00212 D70 2.04496 0.00002 -0.00006 -0.00001 -0.00007 2.04489 D71 2.10143 -0.00001 -0.00013 -0.00060 -0.00073 2.10070 D72 -2.04822 0.00000 -0.00013 -0.00058 -0.00070 -2.04892 D73 -0.00162 0.00001 -0.00009 -0.00020 -0.00029 -0.00192 D74 1.82192 -0.00007 -0.00043 -0.00635 -0.00678 1.81514 D75 -0.25041 -0.00001 -0.00048 -0.00671 -0.00719 -0.25759 D76 -2.34935 -0.00005 -0.00034 -0.00673 -0.00706 -2.35642 D77 0.41919 0.00000 0.00074 0.00764 0.00838 0.42757 D78 -1.65274 0.00012 0.00068 0.00888 0.00957 -1.64317 D79 2.41603 0.00018 0.00058 0.00884 0.00941 2.42545 D80 -0.42478 0.00002 -0.00071 -0.00532 -0.00603 -0.43081 D81 1.64576 -0.00008 -0.00071 -0.00581 -0.00652 1.63923 D82 -2.42332 -0.00002 -0.00065 -0.00550 -0.00615 -2.42947 Item Value Threshold Converged? Maximum Force 0.000629 0.000450 NO RMS Force 0.000084 0.000300 YES Maximum Displacement 0.020319 0.001800 NO RMS Displacement 0.003151 0.001200 NO Predicted change in Energy=-5.613232D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.177942 0.186909 -0.317855 2 6 0 1.168207 0.806495 -0.005894 3 6 0 -0.830238 2.476895 0.025316 4 6 0 -1.206756 1.047657 -0.303946 5 1 0 -0.231375 -0.869462 -0.526609 6 1 0 -2.240228 0.811279 -0.500094 7 6 0 0.241478 2.962669 -0.988416 8 1 0 0.532943 4.014977 -0.811694 9 1 0 -1.706311 3.153774 0.014363 10 1 0 1.989288 0.064679 -0.042832 11 6 0 -0.131212 2.461953 1.413841 12 1 0 0.208210 3.475916 1.683459 13 1 0 -0.863157 2.166904 2.186548 14 6 0 1.056400 1.471413 1.394649 15 1 0 1.998417 1.983534 1.652433 16 1 0 0.912999 0.687369 2.159220 17 6 0 1.436158 1.961776 -1.008820 18 1 0 2.424444 2.431316 -0.848028 19 8 0 1.497334 1.481604 -2.369580 20 8 0 -0.264730 2.966041 -2.340694 21 6 0 0.270116 1.826641 -3.040194 22 1 0 -0.435702 0.986652 -2.977849 23 1 0 0.533726 2.160515 -4.052507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514372 0.000000 3 C 2.405679 2.604802 0.000000 4 C 1.341468 2.405710 1.514233 0.000000 5 H 1.078126 2.244729 3.444034 2.162474 0.000000 6 H 2.162423 3.444080 2.244639 1.078152 2.619368 7 C 2.886245 2.544261 1.553127 2.496628 3.888713 8 H 3.924709 3.368565 2.219132 3.476975 4.952091 9 H 3.353889 3.711197 1.107154 2.187832 4.319088 10 H 2.188028 1.107172 3.711221 3.353971 2.457235 11 C 2.859506 2.538637 1.554627 2.471401 3.856645 12 H 3.869358 3.301714 2.196783 3.442143 4.894890 13 H 3.265261 3.283893 2.183598 2.751969 4.120666 14 C 2.471076 1.554393 2.538794 2.861236 3.290789 15 H 3.441864 2.196523 3.300334 3.869938 4.226084 16 H 2.752546 2.183355 3.285548 3.269611 3.308624 17 C 2.496579 1.553169 2.543883 2.884000 3.321009 18 H 3.477191 2.219766 3.370128 3.923793 4.248743 19 O 2.948282 2.480143 3.484785 3.430344 3.451448 20 O 3.438456 3.488300 2.481343 2.952279 4.243006 21 C 3.209456 3.324792 3.321289 3.205468 3.720023 22 H 2.789552 3.381937 3.375719 2.783523 3.081475 23 H 4.283599 4.314049 4.311512 4.280122 4.711486 6 7 8 9 10 6 H 0.000000 7 C 3.320512 0.000000 8 H 4.248677 1.106135 0.000000 9 H 2.457034 2.199083 2.537381 0.000000 10 H 4.319179 3.513875 4.279830 4.816974 0.000000 11 C 3.291780 2.482026 2.793921 2.217677 3.516438 12 H 4.226469 2.720926 2.573291 2.560282 4.217684 13 H 3.309394 3.454541 3.788657 2.530456 4.186398 14 C 3.859221 2.926934 3.407591 3.516831 2.217100 15 H 4.896291 3.319582 3.513730 4.216366 2.560470 16 H 4.126759 3.941515 4.477025 4.188598 2.528868 17 C 3.885648 1.558675 2.251731 3.513244 2.199560 18 H 4.950226 2.251086 2.467201 4.281215 2.537454 19 O 4.232457 2.382928 3.126506 4.329282 2.768295 20 O 3.454475 1.443923 2.018512 2.767615 4.333436 21 C 3.712802 2.345459 3.134343 3.872708 3.878691 22 H 3.070234 2.884625 3.847240 3.906942 3.917262 23 H 4.704774 3.180805 3.733886 4.748028 4.752756 11 12 13 14 15 11 C 0.000000 12 H 1.102734 0.000000 13 H 1.104478 1.764777 0.000000 14 C 1.546596 2.195648 2.189866 0.000000 15 H 2.195707 2.330882 2.916764 1.102777 0.000000 16 H 2.189775 2.915317 2.311817 1.104471 1.764939 17 C 2.928501 3.323980 3.941993 2.482204 2.720087 18 H 3.412971 3.522969 4.481839 2.796884 2.575716 19 O 4.234091 4.697472 5.176858 3.789980 4.084067 20 O 3.790576 4.083803 4.636017 4.234629 4.693849 21 C 4.516981 5.003682 5.359003 4.517993 5.003238 22 H 4.642862 5.323424 5.314763 4.645438 5.325243 23 H 5.514886 5.893857 6.393522 5.515393 5.892621 16 17 18 19 20 16 H 0.000000 17 C 3.454604 0.000000 18 H 3.790693 1.105907 0.000000 19 O 4.634899 1.444290 2.019060 0.000000 20 O 5.179635 2.382322 3.121801 2.304183 0.000000 21 C 5.361450 2.346145 3.132468 1.440430 1.439998 22 H 5.319590 2.886486 3.847548 2.086049 2.086427 23 H 6.395276 3.180867 3.730528 2.054679 2.053463 21 22 23 21 C 0.000000 22 H 1.098930 0.000000 23 H 1.098062 1.863501 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.602467 0.675486 1.467610 2 6 0 -0.725470 1.302512 0.094646 3 6 0 -0.721795 -1.302274 0.103235 4 6 0 -0.598342 -0.665970 1.471730 5 1 0 -0.526844 1.317376 2.330520 6 1 0 -0.518148 -1.301965 2.338617 7 6 0 0.428030 -0.780763 -0.801271 8 1 0 0.403319 -1.237444 -1.808429 9 1 0 -0.702444 -2.408164 0.152439 10 1 0 -0.709769 2.408778 0.136577 11 6 0 -2.039446 -0.776978 -0.532944 12 1 0 -2.156684 -1.173569 -1.555193 13 1 0 -2.899847 -1.157897 0.045401 14 6 0 -2.040737 0.769604 -0.539561 15 1 0 -2.156466 1.157290 -1.565438 16 1 0 -2.902913 1.153890 0.033879 17 6 0 0.427284 0.777908 -0.804399 18 1 0 0.406246 1.229750 -1.813570 19 8 0 1.721121 1.152617 -0.283290 20 8 0 1.724398 -1.151563 -0.284695 21 6 0 2.324302 0.000734 0.336530 22 1 0 2.103610 0.000376 1.413072 23 1 0 3.387633 0.001599 0.062546 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0267209 1.1692723 1.0618391 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 388.0329319075 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\2\at3815minendopdtex2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000893 -0.000123 -0.000061 Ang= -0.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114055757099 A.U. after 10 cycles NFock= 9 Conv=0.50D-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 -0.000059707 0.000115286 -0.000166571 2 6 -0.000002061 -0.000009209 0.000138020 3 6 0.000016589 0.000081720 0.000016303 4 6 0.000048326 -0.000164995 0.000145106 5 1 -0.000015140 -0.000019511 -0.000020322 6 1 -0.000014581 -0.000021193 0.000019687 7 6 0.000080644 0.000099269 0.000002807 8 1 0.000021996 -0.000018660 -0.000004769 9 1 -0.000010502 -0.000012908 0.000082502 10 1 -0.000014912 0.000004640 0.000006195 11 6 -0.000050082 0.000007953 -0.000036018 12 1 -0.000001301 -0.000001669 -0.000017929 13 1 0.000009331 -0.000004688 -0.000016329 14 6 -0.000016645 0.000013455 0.000063537 15 1 -0.000019921 -0.000004698 -0.000000950 16 1 0.000006187 0.000013832 0.000006940 17 6 0.000004431 -0.000080162 -0.000146160 18 1 0.000065768 -0.000015625 0.000046933 19 8 -0.000256245 0.000152817 -0.000085493 20 8 -0.000044344 -0.000192224 -0.000024193 21 6 0.000216268 0.000085522 0.000025585 22 1 -0.000008732 0.000005592 0.000024554 23 1 0.000044632 -0.000034545 -0.000059438 ------------------------------------------------------------------- Cartesian Forces: Max 0.000256245 RMS 0.000075236 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000219557 RMS 0.000037338 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 12 13 14 15 16 17 DE= -4.89D-06 DEPred=-5.61D-06 R= 8.71D-01 TightC=F SS= 1.41D+00 RLast= 3.43D-02 DXNew= 2.0182D+00 1.0292D-01 Trust test= 8.71D-01 RLast= 3.43D-02 DXMaxT set to 1.20D+00 ITU= 1 1 1 1 1 0 -1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00391 0.00565 0.00698 0.00977 0.01462 Eigenvalues --- 0.02095 0.02332 0.02908 0.03215 0.03723 Eigenvalues --- 0.04106 0.04559 0.04674 0.04924 0.05064 Eigenvalues --- 0.05111 0.05171 0.05618 0.06768 0.07110 Eigenvalues --- 0.07591 0.07738 0.07965 0.07984 0.08352 Eigenvalues --- 0.08607 0.08796 0.09273 0.09814 0.10060 Eigenvalues --- 0.10549 0.11643 0.12359 0.14783 0.16003 Eigenvalues --- 0.16625 0.18395 0.23153 0.24720 0.25632 Eigenvalues --- 0.27021 0.27264 0.27707 0.28142 0.29802 Eigenvalues --- 0.29923 0.31244 0.31460 0.31462 0.31530 Eigenvalues --- 0.31581 0.31582 0.31589 0.31631 0.31847 Eigenvalues --- 0.36005 0.36603 0.36860 0.38110 0.40018 Eigenvalues --- 0.40346 0.48401 0.65133 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 RFO step: Lambda=-5.75567398D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.90869 0.12636 -0.07303 0.03798 Iteration 1 RMS(Cart)= 0.00134779 RMS(Int)= 0.00000558 Iteration 2 RMS(Cart)= 0.00000143 RMS(Int)= 0.00000547 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000547 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86175 0.00003 -0.00007 0.00018 0.00011 2.86186 R2 2.53501 -0.00012 -0.00009 -0.00007 -0.00017 2.53484 R3 2.03736 0.00002 0.00005 0.00002 0.00008 2.03744 R4 2.09225 -0.00001 -0.00001 -0.00004 -0.00005 2.09221 R5 2.93738 0.00005 -0.00007 0.00030 0.00023 2.93761 R6 2.93506 0.00008 -0.00008 0.00036 0.00029 2.93535 R7 2.86149 0.00007 -0.00012 0.00040 0.00028 2.86177 R8 2.93498 0.00012 0.00008 0.00040 0.00047 2.93546 R9 2.09222 0.00000 0.00000 0.00000 0.00001 2.09222 R10 2.93782 -0.00007 -0.00018 -0.00002 -0.00019 2.93763 R11 2.03741 0.00002 0.00005 0.00000 0.00005 2.03746 R12 2.09029 -0.00001 0.00001 0.00000 0.00001 2.09030 R13 2.94547 -0.00001 -0.00026 0.00031 0.00005 2.94552 R14 2.72862 0.00008 -0.00032 0.00048 0.00016 2.72878 R15 2.08387 -0.00001 0.00004 -0.00008 -0.00005 2.08382 R16 2.08716 -0.00002 -0.00001 -0.00002 -0.00003 2.08713 R17 2.92264 -0.00001 0.00002 -0.00006 -0.00004 2.92260 R18 2.08395 -0.00002 0.00001 -0.00007 -0.00006 2.08388 R19 2.08715 -0.00001 0.00002 -0.00006 -0.00005 2.08710 R20 2.08986 0.00006 -0.00003 0.00026 0.00023 2.09009 R21 2.72931 0.00000 -0.00021 0.00005 -0.00016 2.72916 R22 2.72202 -0.00022 -0.00028 -0.00057 -0.00084 2.72118 R23 2.72120 -0.00005 -0.00028 0.00013 -0.00015 2.72105 R24 2.07668 0.00000 0.00010 0.00000 0.00010 2.07678 R25 2.07504 0.00006 0.00003 0.00023 0.00026 2.07529 A1 2.00103 0.00002 0.00001 0.00004 0.00005 2.00108 A2 2.07696 0.00001 0.00018 -0.00017 0.00002 2.07698 A3 2.20520 -0.00003 -0.00021 0.00013 -0.00007 2.20513 A4 1.95867 0.00000 0.00006 -0.00015 -0.00009 1.95858 A5 1.87202 0.00000 0.00032 0.00010 0.00041 1.87243 A6 1.90145 0.00001 -0.00045 0.00012 -0.00033 1.90112 A7 1.94982 0.00001 0.00003 -0.00010 -0.00007 1.94974 A8 1.92718 -0.00002 -0.00008 0.00016 0.00008 1.92726 A9 1.85047 0.00001 0.00013 -0.00012 0.00001 1.85048 A10 1.90167 0.00001 -0.00001 0.00012 0.00011 1.90178 A11 1.95859 0.00000 0.00000 0.00000 -0.00001 1.95858 A12 1.87229 -0.00001 0.00002 -0.00033 -0.00031 1.87198 A13 1.92660 0.00003 0.00009 0.00045 0.00054 1.92713 A14 1.85012 0.00000 -0.00003 0.00024 0.00021 1.85033 A15 1.95035 -0.00004 -0.00007 -0.00048 -0.00054 1.94981 A16 2.00114 0.00000 0.00000 -0.00004 -0.00004 2.00110 A17 2.20506 -0.00001 -0.00019 0.00016 -0.00003 2.20503 A18 2.07698 0.00002 0.00018 -0.00011 0.00007 2.07705 A19 1.95530 -0.00002 -0.00029 0.00023 -0.00005 1.95524 A20 1.91409 -0.00001 0.00007 0.00005 0.00011 1.91421 A21 1.94991 0.00007 -0.00015 -0.00006 -0.00022 1.94969 A22 1.99437 0.00001 0.00011 -0.00024 -0.00013 1.99424 A23 1.81294 0.00001 0.00015 0.00016 0.00031 1.81324 A24 1.83169 -0.00006 0.00013 -0.00016 -0.00002 1.83167 A25 1.92617 -0.00001 0.00006 -0.00006 0.00000 1.92617 A26 1.90652 -0.00001 0.00005 -0.00015 -0.00010 1.90642 A27 1.91808 0.00002 -0.00005 0.00002 -0.00003 1.91805 A28 1.85309 0.00001 -0.00005 0.00018 0.00013 1.85322 A29 1.93434 0.00001 0.00003 0.00008 0.00011 1.93445 A30 1.92460 -0.00002 -0.00003 -0.00008 -0.00011 1.92450 A31 1.91812 -0.00003 0.00003 0.00002 0.00005 1.91817 A32 1.92605 0.00001 -0.00001 -0.00014 -0.00015 1.92590 A33 1.90647 0.00002 0.00010 0.00008 0.00018 1.90665 A34 1.93437 0.00001 -0.00005 -0.00005 -0.00011 1.93427 A35 1.92449 0.00000 0.00000 0.00006 0.00007 1.92455 A36 1.85329 -0.00001 -0.00006 0.00003 -0.00004 1.85326 A37 1.91448 -0.00002 -0.00002 -0.00019 -0.00021 1.91427 A38 1.95637 -0.00004 -0.00003 -0.00035 -0.00038 1.95599 A39 1.94808 0.00008 -0.00043 0.00097 0.00053 1.94861 A40 1.99370 0.00004 0.00020 0.00008 0.00027 1.99398 A41 1.83205 -0.00004 0.00015 -0.00036 -0.00020 1.83184 A42 1.81346 -0.00001 0.00013 -0.00007 0.00005 1.81351 A43 1.89960 0.00011 0.00013 0.00016 0.00033 1.89994 A44 1.89956 0.00005 0.00016 0.00012 0.00031 1.89987 A45 1.85441 -0.00003 0.00049 -0.00037 0.00014 1.85455 A46 1.91527 -0.00002 -0.00008 -0.00017 -0.00025 1.91502 A47 1.87288 0.00000 -0.00015 0.00024 0.00008 1.87296 A48 1.91632 -0.00003 -0.00023 -0.00044 -0.00068 1.91564 A49 1.87173 0.00008 0.00012 0.00072 0.00083 1.87256 A50 2.02518 0.00000 -0.00008 0.00001 -0.00007 2.02510 D1 -3.12692 -0.00004 -0.00078 -0.00164 -0.00242 -3.12933 D2 1.00851 -0.00005 -0.00108 -0.00147 -0.00255 1.00596 D3 -0.98722 -0.00006 -0.00116 -0.00144 -0.00261 -0.98982 D4 0.01339 0.00000 -0.00065 -0.00057 -0.00122 0.01216 D5 -2.13437 -0.00001 -0.00095 -0.00040 -0.00136 -2.13573 D6 2.15309 -0.00002 -0.00103 -0.00037 -0.00141 2.15167 D7 -0.00317 0.00006 0.00135 0.00227 0.00362 0.00045 D8 3.13946 0.00003 0.00081 0.00192 0.00272 -3.14100 D9 3.13982 0.00001 0.00122 0.00111 0.00233 -3.14104 D10 -0.00073 -0.00001 0.00068 0.00076 0.00143 0.00070 D11 -0.95457 0.00001 0.00003 -0.00047 -0.00045 -0.95501 D12 -3.09306 0.00001 0.00009 -0.00033 -0.00024 -3.09331 D13 1.15890 0.00000 0.00011 -0.00033 -0.00022 1.15868 D14 -3.10778 0.00001 -0.00028 -0.00028 -0.00056 -3.10835 D15 1.03691 0.00001 -0.00022 -0.00014 -0.00036 1.03654 D16 -0.99431 0.00000 -0.00020 -0.00014 -0.00034 -0.99465 D17 1.07510 0.00002 -0.00028 -0.00035 -0.00063 1.07447 D18 -1.06339 0.00002 -0.00022 -0.00021 -0.00043 -1.06382 D19 -3.09461 0.00001 -0.00020 -0.00021 -0.00040 -3.09502 D20 0.93988 0.00001 0.00026 -0.00096 -0.00069 0.93919 D21 -3.10923 0.00001 0.00048 -0.00128 -0.00079 -3.11002 D22 -1.08307 0.00003 0.00035 -0.00097 -0.00063 -1.08370 D23 3.09842 -0.00001 -0.00002 -0.00096 -0.00098 3.09744 D24 -0.95069 -0.00001 0.00020 -0.00128 -0.00108 -0.95177 D25 1.07547 0.00001 0.00006 -0.00097 -0.00091 1.07455 D26 -1.06981 0.00000 0.00005 -0.00107 -0.00102 -1.07083 D27 1.16426 0.00000 0.00027 -0.00138 -0.00112 1.16314 D28 -3.09276 0.00002 0.00013 -0.00108 -0.00095 -3.09372 D29 0.99110 -0.00005 -0.00088 -0.00143 -0.00230 0.98880 D30 -2.15145 -0.00002 -0.00037 -0.00110 -0.00148 -2.15293 D31 3.13017 0.00001 -0.00078 -0.00078 -0.00155 3.12862 D32 -0.01239 0.00003 -0.00026 -0.00046 -0.00072 -0.01311 D33 -1.00445 -0.00005 -0.00085 -0.00160 -0.00245 -1.00690 D34 2.13618 -0.00003 -0.00033 -0.00128 -0.00162 2.13455 D35 3.11278 0.00002 0.00002 -0.00080 -0.00078 3.11200 D36 -0.93657 0.00002 0.00000 -0.00091 -0.00091 -0.93748 D37 1.08679 -0.00002 0.00011 -0.00112 -0.00100 1.08579 D38 0.95458 -0.00001 -0.00003 -0.00118 -0.00120 0.95338 D39 -3.09477 -0.00001 -0.00005 -0.00128 -0.00133 -3.09610 D40 -1.07141 -0.00005 0.00007 -0.00149 -0.00142 -1.07283 D41 -1.16047 0.00002 0.00002 -0.00100 -0.00098 -1.16145 D42 1.07336 0.00001 0.00000 -0.00110 -0.00111 1.07225 D43 3.09672 -0.00002 0.00011 -0.00131 -0.00119 3.09553 D44 3.09525 0.00001 -0.00016 -0.00025 -0.00042 3.09484 D45 -1.15686 0.00001 -0.00016 -0.00016 -0.00032 -1.15718 D46 0.95675 0.00000 -0.00020 -0.00033 -0.00053 0.95622 D47 1.06538 0.00000 -0.00014 -0.00036 -0.00050 1.06487 D48 3.09644 0.00000 -0.00014 -0.00026 -0.00041 3.09604 D49 -1.07312 -0.00001 -0.00018 -0.00044 -0.00062 -1.07374 D50 -1.03430 -0.00002 -0.00020 -0.00078 -0.00098 -1.03528 D51 0.99677 -0.00002 -0.00019 -0.00069 -0.00088 0.99589 D52 3.11039 -0.00003 -0.00023 -0.00086 -0.00110 3.10929 D53 -0.00283 0.00000 0.00008 0.00170 0.00177 -0.00106 D54 -2.21602 0.00004 -0.00002 0.00227 0.00225 -2.21377 D55 2.09238 0.00006 -0.00036 0.00254 0.00218 2.09456 D56 2.20911 -0.00002 -0.00017 0.00186 0.00169 2.21081 D57 -0.00408 0.00002 -0.00026 0.00243 0.00217 -0.00191 D58 -1.97886 0.00003 -0.00060 0.00270 0.00209 -1.97676 D59 -2.09980 -0.00004 0.00014 0.00184 0.00198 -2.09782 D60 1.97019 0.00000 0.00005 0.00241 0.00246 1.97265 D61 -0.00459 0.00001 -0.00029 0.00268 0.00239 -0.00220 D62 -1.80773 -0.00004 -0.00126 -0.00141 -0.00267 -1.81041 D63 2.36447 -0.00005 -0.00093 -0.00175 -0.00268 2.36179 D64 0.26528 -0.00005 -0.00118 -0.00148 -0.00267 0.26262 D65 -0.00202 0.00001 0.00038 0.00093 0.00131 -0.00071 D66 2.13154 0.00001 0.00035 0.00074 0.00108 2.13263 D67 -2.10464 0.00000 0.00024 0.00078 0.00102 -2.10362 D68 -2.13568 0.00001 0.00032 0.00094 0.00126 -2.13442 D69 -0.00212 0.00000 0.00029 0.00074 0.00103 -0.00108 D70 2.04489 0.00000 0.00019 0.00078 0.00097 2.04586 D71 2.10070 0.00000 0.00039 0.00072 0.00111 2.10180 D72 -2.04892 0.00000 0.00036 0.00052 0.00088 -2.04805 D73 -0.00192 -0.00001 0.00025 0.00056 0.00081 -0.00111 D74 1.81514 -0.00001 0.00151 -0.00297 -0.00146 1.81368 D75 -0.25759 0.00001 0.00167 -0.00302 -0.00136 -0.25895 D76 -2.35642 -0.00001 0.00132 -0.00292 -0.00160 -2.35802 D77 0.42757 -0.00004 -0.00240 0.00219 -0.00021 0.42735 D78 -1.64317 0.00003 -0.00236 0.00301 0.00064 -1.64253 D79 2.42545 0.00004 -0.00211 0.00294 0.00084 2.42629 D80 -0.43081 0.00006 0.00220 -0.00029 0.00190 -0.42891 D81 1.63923 0.00000 0.00226 -0.00093 0.00133 1.64056 D82 -2.42947 0.00004 0.00208 -0.00072 0.00136 -2.42812 Item Value Threshold Converged? Maximum Force 0.000220 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.007295 0.001800 NO RMS Displacement 0.001348 0.001200 NO Predicted change in Energy=-1.230244D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.178406 0.187410 -0.319192 2 6 0 1.167783 0.806550 -0.006234 3 6 0 -0.830456 2.477193 0.025982 4 6 0 -1.207448 1.047693 -0.302287 5 1 0 -0.231812 -0.868633 -0.529814 6 1 0 -2.241297 0.811023 -0.496234 7 6 0 0.240783 2.962511 -0.988855 8 1 0 0.531828 4.015127 -0.813254 9 1 0 -1.706565 3.154046 0.016046 10 1 0 1.988651 0.064544 -0.043352 11 6 0 -0.130735 2.462439 1.414045 12 1 0 0.209518 3.476277 1.682986 13 1 0 -0.862502 2.168158 2.187189 14 6 0 1.056061 1.470957 1.394693 15 1 0 1.998372 1.982316 1.652767 16 1 0 0.912025 0.686811 2.159006 17 6 0 1.436074 1.962298 -1.008770 18 1 0 2.424174 2.432070 -0.846673 19 8 0 1.498580 1.483233 -2.369771 20 8 0 -0.266225 2.963951 -2.340928 21 6 0 0.271510 1.826217 -3.040757 22 1 0 -0.432841 0.984913 -2.978629 23 1 0 0.534995 2.160402 -4.053147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514432 0.000000 3 C 2.405706 2.604812 0.000000 4 C 1.341380 2.405727 1.514383 0.000000 5 H 1.078166 2.244826 3.444102 2.162392 0.000000 6 H 2.162349 3.444118 2.244840 1.078180 2.619237 7 C 2.885369 2.544217 1.553377 2.497054 3.887381 8 H 3.924277 3.369077 2.219319 3.477332 4.951222 9 H 3.353890 3.711213 1.107156 2.187961 4.319121 10 H 2.187995 1.107147 3.711206 3.353905 2.457219 11 C 2.860444 2.538761 1.554524 2.471156 3.858089 12 H 3.869864 3.301390 2.196673 3.441965 4.895866 13 H 3.267002 3.284379 2.183425 2.751713 4.123346 14 C 2.471600 1.554514 2.538666 2.860484 3.291812 15 H 3.442191 2.196495 3.300545 3.869502 4.226736 16 H 2.753163 2.183578 3.285041 3.268083 3.310215 17 C 2.496455 1.553322 2.544206 2.885105 3.320454 18 H 3.477090 2.219722 3.369893 3.924479 4.248447 19 O 2.948951 2.480652 3.485972 3.433187 3.451228 20 O 3.435740 3.487342 2.481442 2.951950 4.239107 21 C 3.208587 3.324358 3.323100 3.208214 3.717578 22 H 2.788073 3.380672 3.378267 2.786892 3.077782 23 H 4.282997 4.314028 4.313249 4.282895 4.709238 6 7 8 9 10 6 H 0.000000 7 C 3.321490 0.000000 8 H 4.249354 1.106139 0.000000 9 H 2.457259 2.199698 2.537637 0.000000 10 H 4.319120 3.513863 4.280442 4.816967 0.000000 11 C 3.291020 2.482343 2.794762 2.217197 3.516490 12 H 4.225999 2.720968 2.573996 2.560057 4.217284 13 H 3.308119 3.454778 3.789210 2.529482 4.186835 14 C 3.857938 2.927578 3.409201 3.516470 2.217136 15 H 4.895399 3.320854 3.516295 4.216440 2.560227 16 H 4.124217 3.941878 4.478455 4.187664 2.529173 17 C 3.887310 1.558700 2.251665 3.513785 2.199737 18 H 4.951486 2.251395 2.467419 4.281184 2.537751 19 O 4.236589 2.382698 3.125355 4.330900 2.768587 20 O 3.455272 1.444008 2.018823 2.768762 4.332423 21 C 3.717448 2.345722 3.133826 3.875559 3.877694 22 H 3.076205 2.885111 3.847289 3.910958 3.914915 23 H 4.709592 3.181168 3.733219 4.750816 4.752283 11 12 13 14 15 11 C 0.000000 12 H 1.102710 0.000000 13 H 1.104462 1.764830 0.000000 14 C 1.546575 2.195691 2.189755 0.000000 15 H 2.195587 2.330844 2.916290 1.102742 0.000000 16 H 2.189787 2.915687 2.311738 1.104447 1.764868 17 C 2.928321 3.322969 3.942079 2.482431 2.720361 18 H 3.411646 3.520546 4.480649 2.796282 2.575032 19 O 4.234475 4.696674 5.177811 3.790405 4.084078 20 O 3.790738 4.084200 4.636020 4.234659 4.694849 21 C 4.517947 5.004027 5.360442 4.518291 5.003558 22 H 4.644345 5.324488 5.316988 4.645322 5.324983 23 H 5.515852 5.894123 6.394909 5.515960 5.893271 16 17 18 19 20 16 H 0.000000 17 C 3.454895 0.000000 18 H 3.790333 1.106030 0.000000 19 O 4.635532 1.444207 2.019119 0.000000 20 O 5.179097 2.382388 3.123130 2.303887 0.000000 21 C 5.361534 2.345996 3.132894 1.439987 1.439916 22 H 5.319100 2.885908 3.847341 2.085525 2.085909 23 H 6.395660 3.181103 3.731524 2.054461 2.054103 21 22 23 21 C 0.000000 22 H 1.098982 0.000000 23 H 1.098197 1.863618 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.600758 0.672853 1.468774 2 6 0 -0.724318 1.302560 0.097022 3 6 0 -0.723356 -1.302249 0.100797 4 6 0 -0.600580 -0.668526 1.470715 5 1 0 -0.522846 1.313082 2.332764 6 1 0 -0.523095 -1.306152 2.336683 7 6 0 0.427857 -0.780065 -0.801982 8 1 0 0.403988 -1.235550 -1.809706 9 1 0 -0.705767 -2.408257 0.148049 10 1 0 -0.707732 2.408705 0.141108 11 6 0 -2.040088 -0.774581 -0.535072 12 1 0 -2.156829 -1.168659 -1.558324 13 1 0 -2.901097 -1.156247 0.041844 14 6 0 -2.040354 0.771992 -0.537849 15 1 0 -2.156133 1.162181 -1.562734 16 1 0 -2.902102 1.155485 0.036718 17 6 0 0.427815 0.778634 -0.803480 18 1 0 0.405844 1.231868 -1.812142 19 8 0 1.722365 1.151907 -0.283345 20 8 0 1.723454 -1.151980 -0.284034 21 6 0 2.324878 0.000018 0.336086 22 1 0 2.104322 -0.000017 1.412709 23 1 0 3.388322 0.000328 0.062000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0268356 1.1690305 1.0616607 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 388.0222944788 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\2\at3815minendopdtex2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000739 0.000030 0.000337 Ang= -0.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114057061285 A.U. after 9 cycles NFock= 8 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 0.000018150 0.000024367 0.000049296 2 6 -0.000022953 0.000038407 -0.000003660 3 6 0.000023361 0.000004047 0.000010586 4 6 0.000022971 0.000009038 -0.000026892 5 1 -0.000007510 -0.000007169 0.000007571 6 1 0.000002529 0.000002939 -0.000015157 7 6 -0.000014918 0.000030468 0.000069313 8 1 -0.000000001 -0.000031832 -0.000015145 9 1 0.000012434 -0.000007164 0.000007773 10 1 -0.000006802 0.000009952 0.000006597 11 6 -0.000013794 -0.000020554 -0.000024560 12 1 0.000008571 0.000004340 -0.000006530 13 1 0.000002677 0.000004451 0.000005107 14 6 -0.000002606 0.000003968 -0.000032529 15 1 0.000002263 -0.000001515 0.000004648 16 1 -0.000001560 -0.000001094 -0.000008948 17 6 -0.000002372 -0.000056326 -0.000021744 18 1 0.000004877 -0.000024038 0.000010202 19 8 0.000027984 0.000053327 0.000015493 20 8 -0.000056222 -0.000022549 0.000008296 21 6 0.000023864 0.000001176 -0.000039266 22 1 -0.000034151 -0.000008928 -0.000024328 23 1 0.000013206 -0.000005310 0.000023877 ------------------------------------------------------------------- Cartesian Forces: Max 0.000069313 RMS 0.000022432 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000050616 RMS 0.000012290 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 12 13 14 15 16 17 18 DE= -1.30D-06 DEPred=-1.23D-06 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 1.37D-02 DXNew= 2.0182D+00 4.1169D-02 Trust test= 1.06D+00 RLast= 1.37D-02 DXMaxT set to 1.20D+00 ITU= 1 1 1 1 1 1 0 -1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00422 0.00507 0.00663 0.01049 0.01463 Eigenvalues --- 0.02090 0.02466 0.02904 0.03101 0.03735 Eigenvalues --- 0.04088 0.04558 0.04698 0.04890 0.05070 Eigenvalues --- 0.05103 0.05155 0.05616 0.06872 0.07149 Eigenvalues --- 0.07585 0.07812 0.07984 0.07994 0.08367 Eigenvalues --- 0.08558 0.08836 0.09239 0.09829 0.10051 Eigenvalues --- 0.10555 0.11615 0.12365 0.14817 0.16006 Eigenvalues --- 0.16630 0.18361 0.22654 0.24636 0.25651 Eigenvalues --- 0.27000 0.27268 0.27782 0.28162 0.29534 Eigenvalues --- 0.29930 0.31262 0.31457 0.31462 0.31564 Eigenvalues --- 0.31580 0.31581 0.31593 0.31606 0.32168 Eigenvalues --- 0.36407 0.36688 0.37207 0.38147 0.40032 Eigenvalues --- 0.41109 0.47976 0.65101 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-7.84140865D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.96247 0.06387 -0.03732 -0.00348 0.01446 Iteration 1 RMS(Cart)= 0.00068981 RMS(Int)= 0.00000223 Iteration 2 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000217 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86186 -0.00003 -0.00001 -0.00007 -0.00008 2.86178 R2 2.53484 -0.00002 -0.00005 -0.00001 -0.00006 2.53478 R3 2.03744 0.00001 0.00003 0.00000 0.00003 2.03747 R4 2.09221 -0.00001 0.00000 -0.00003 -0.00004 2.09217 R5 2.93761 -0.00004 -0.00005 -0.00003 -0.00008 2.93752 R6 2.93535 -0.00003 0.00004 -0.00011 -0.00006 2.93529 R7 2.86177 -0.00002 -0.00002 0.00001 -0.00001 2.86176 R8 2.93546 -0.00005 0.00006 -0.00024 -0.00018 2.93527 R9 2.09222 -0.00001 0.00000 -0.00004 -0.00003 2.09219 R10 2.93763 -0.00003 -0.00004 -0.00005 -0.00009 2.93754 R11 2.03746 0.00000 0.00002 -0.00001 0.00001 2.03747 R12 2.09030 -0.00003 0.00002 -0.00011 -0.00009 2.09021 R13 2.94552 0.00002 -0.00008 0.00004 -0.00005 2.94547 R14 2.72878 0.00003 -0.00010 0.00010 0.00000 2.72878 R15 2.08382 0.00001 0.00001 0.00000 0.00001 2.08383 R16 2.08713 0.00000 0.00000 0.00001 0.00001 2.08714 R17 2.92260 -0.00002 0.00000 -0.00004 -0.00004 2.92256 R18 2.08388 0.00000 0.00000 0.00000 0.00000 2.08388 R19 2.08710 -0.00001 0.00000 -0.00001 -0.00002 2.08709 R20 2.09009 0.00000 0.00000 0.00003 0.00004 2.09013 R21 2.72916 -0.00001 -0.00005 -0.00018 -0.00023 2.72893 R22 2.72118 0.00002 -0.00015 -0.00004 -0.00019 2.72099 R23 2.72105 0.00001 -0.00010 0.00003 -0.00007 2.72098 R24 2.07678 0.00003 0.00006 -0.00002 0.00004 2.07682 R25 2.07529 -0.00002 0.00003 -0.00002 0.00001 2.07530 A1 2.00108 0.00000 0.00000 0.00002 0.00002 2.00110 A2 2.07698 0.00000 0.00009 -0.00008 0.00001 2.07698 A3 2.20513 -0.00001 -0.00009 0.00006 -0.00003 2.20511 A4 1.95858 0.00000 0.00002 -0.00003 -0.00001 1.95857 A5 1.87243 0.00000 0.00006 -0.00010 -0.00004 1.87239 A6 1.90112 0.00001 -0.00011 0.00022 0.00011 1.90122 A7 1.94974 0.00000 -0.00003 -0.00005 -0.00009 1.94966 A8 1.92726 0.00000 0.00000 0.00007 0.00007 1.92733 A9 1.85048 0.00000 0.00005 -0.00010 -0.00005 1.85043 A10 1.90178 0.00000 -0.00006 -0.00027 -0.00033 1.90145 A11 1.95858 0.00000 0.00000 0.00002 0.00002 1.95860 A12 1.87198 0.00000 0.00007 0.00013 0.00020 1.87217 A13 1.92713 0.00000 0.00001 0.00012 0.00014 1.92727 A14 1.85033 0.00000 -0.00001 0.00013 0.00012 1.85045 A15 1.94981 0.00000 -0.00001 -0.00013 -0.00014 1.94967 A16 2.00110 0.00000 0.00000 -0.00003 -0.00002 2.00108 A17 2.20503 0.00000 -0.00009 0.00012 0.00003 2.20506 A18 2.07705 0.00000 0.00009 -0.00009 0.00000 2.07705 A19 1.95524 -0.00001 -0.00012 0.00030 0.00018 1.95542 A20 1.91421 0.00001 0.00001 0.00003 0.00004 1.91425 A21 1.94969 0.00001 -0.00005 -0.00040 -0.00045 1.94924 A22 1.99424 0.00000 0.00007 -0.00014 -0.00007 1.99417 A23 1.81324 0.00000 0.00009 0.00005 0.00014 1.81338 A24 1.83167 -0.00001 0.00001 0.00012 0.00013 1.83180 A25 1.92617 0.00000 0.00001 -0.00012 -0.00011 1.92606 A26 1.90642 0.00000 0.00007 -0.00004 0.00002 1.90645 A27 1.91805 0.00000 -0.00001 0.00005 0.00004 1.91809 A28 1.85322 0.00000 -0.00003 0.00008 0.00005 1.85327 A29 1.93445 0.00000 -0.00003 -0.00002 -0.00005 1.93440 A30 1.92450 0.00000 -0.00001 0.00005 0.00004 1.92454 A31 1.91817 0.00000 0.00001 -0.00005 -0.00004 1.91813 A32 1.92590 0.00000 0.00002 -0.00001 0.00001 1.92591 A33 1.90665 0.00000 0.00003 -0.00009 -0.00007 1.90659 A34 1.93427 0.00000 -0.00001 0.00007 0.00006 1.93433 A35 1.92455 0.00000 -0.00002 0.00005 0.00002 1.92458 A36 1.85326 0.00000 -0.00002 0.00003 0.00001 1.85327 A37 1.91427 -0.00002 -0.00001 -0.00002 -0.00004 1.91423 A38 1.95599 -0.00001 -0.00006 -0.00022 -0.00028 1.95571 A39 1.94861 0.00003 -0.00009 0.00037 0.00027 1.94888 A40 1.99398 0.00002 0.00007 0.00002 0.00009 1.99406 A41 1.83184 0.00000 0.00005 0.00000 0.00005 1.83189 A42 1.81351 -0.00001 0.00005 -0.00010 -0.00006 1.81345 A43 1.89994 0.00002 0.00005 0.00014 0.00021 1.90015 A44 1.89987 0.00001 0.00007 0.00018 0.00026 1.90013 A45 1.85455 -0.00002 0.00014 0.00020 0.00035 1.85490 A46 1.91502 0.00003 -0.00005 0.00021 0.00016 1.91518 A47 1.87296 -0.00001 -0.00005 -0.00019 -0.00024 1.87272 A48 1.91564 0.00000 -0.00008 -0.00025 -0.00034 1.91530 A49 1.87256 0.00001 0.00010 0.00008 0.00017 1.87273 A50 2.02510 -0.00001 -0.00004 -0.00002 -0.00006 2.02504 D1 -3.12933 0.00000 -0.00005 0.00022 0.00017 -3.12916 D2 1.00596 0.00001 -0.00007 0.00038 0.00031 1.00627 D3 -0.98982 0.00001 -0.00011 0.00044 0.00033 -0.98949 D4 0.01216 0.00000 0.00038 -0.00019 0.00019 0.01235 D5 -2.13573 0.00000 0.00036 -0.00003 0.00033 -2.13540 D6 2.15167 0.00000 0.00032 0.00003 0.00035 2.15203 D7 0.00045 -0.00002 0.00003 -0.00046 -0.00043 0.00001 D8 -3.14100 -0.00001 -0.00051 -0.00030 -0.00081 3.14138 D9 -3.14104 -0.00001 -0.00043 -0.00002 -0.00045 -3.14150 D10 0.00070 0.00000 -0.00097 0.00015 -0.00083 -0.00013 D11 -0.95501 0.00000 0.00004 -0.00021 -0.00017 -0.95518 D12 -3.09331 0.00000 0.00003 -0.00026 -0.00023 -3.09353 D13 1.15868 0.00000 0.00003 -0.00024 -0.00020 1.15848 D14 -3.10835 0.00001 -0.00001 -0.00006 -0.00007 -3.10842 D15 1.03654 0.00000 -0.00002 -0.00011 -0.00013 1.03641 D16 -0.99465 0.00000 -0.00002 -0.00009 -0.00011 -0.99476 D17 1.07447 0.00001 -0.00003 -0.00006 -0.00009 1.07439 D18 -1.06382 0.00000 -0.00004 -0.00011 -0.00015 -1.06397 D19 -3.09502 0.00001 -0.00004 -0.00009 -0.00012 -3.09514 D20 0.93919 0.00000 0.00013 -0.00055 -0.00042 0.93877 D21 -3.11002 0.00000 0.00018 -0.00072 -0.00054 -3.11056 D22 -1.08370 0.00000 0.00014 -0.00075 -0.00061 -1.08431 D23 3.09744 0.00001 0.00009 -0.00040 -0.00031 3.09713 D24 -0.95177 0.00000 0.00013 -0.00056 -0.00043 -0.95220 D25 1.07455 0.00000 0.00010 -0.00060 -0.00050 1.07405 D26 -1.07083 0.00000 0.00009 -0.00049 -0.00040 -1.07123 D27 1.16314 0.00000 0.00013 -0.00065 -0.00052 1.16262 D28 -3.09372 0.00000 0.00009 -0.00068 -0.00060 -3.09431 D29 0.98880 0.00001 0.00002 0.00048 0.00050 0.98930 D30 -2.15293 0.00000 0.00052 0.00033 0.00085 -2.15208 D31 3.12862 0.00001 -0.00001 0.00046 0.00045 3.12907 D32 -0.01311 0.00000 0.00049 0.00031 0.00080 -0.01231 D33 -1.00690 0.00002 0.00002 0.00040 0.00042 -1.00648 D34 2.13455 0.00001 0.00053 0.00025 0.00077 2.13533 D35 3.11200 0.00000 0.00002 -0.00067 -0.00066 3.11134 D36 -0.93748 0.00000 0.00003 -0.00060 -0.00057 -0.93805 D37 1.08579 0.00001 0.00002 -0.00067 -0.00065 1.08514 D38 0.95338 0.00000 0.00005 -0.00059 -0.00054 0.95284 D39 -3.09610 0.00000 0.00006 -0.00052 -0.00046 -3.09656 D40 -1.07283 0.00000 0.00005 -0.00059 -0.00054 -1.07336 D41 -1.16145 0.00000 0.00006 -0.00058 -0.00053 -1.16198 D42 1.07225 0.00001 0.00007 -0.00051 -0.00044 1.07181 D43 3.09553 0.00001 0.00006 -0.00058 -0.00052 3.09500 D44 3.09484 -0.00001 -0.00009 -0.00028 -0.00037 3.09447 D45 -1.15718 0.00000 -0.00007 -0.00029 -0.00035 -1.15754 D46 0.95622 0.00000 -0.00005 -0.00022 -0.00027 0.95596 D47 1.06487 -0.00001 -0.00004 -0.00010 -0.00014 1.06473 D48 3.09604 0.00000 -0.00002 -0.00010 -0.00012 3.09591 D49 -1.07374 0.00000 -0.00001 -0.00003 -0.00004 -1.07378 D50 -1.03528 0.00000 -0.00005 -0.00026 -0.00030 -1.03558 D51 0.99589 0.00000 -0.00003 -0.00026 -0.00029 0.99560 D52 3.10929 0.00000 -0.00001 -0.00019 -0.00020 3.10910 D53 -0.00106 -0.00001 -0.00010 0.00068 0.00058 -0.00048 D54 -2.21377 0.00001 -0.00007 0.00098 0.00091 -2.21286 D55 2.09456 0.00002 -0.00019 0.00110 0.00091 2.09546 D56 2.21081 -0.00001 -0.00020 0.00101 0.00081 2.21161 D57 -0.00191 0.00001 -0.00017 0.00131 0.00114 -0.00077 D58 -1.97676 0.00002 -0.00029 0.00143 0.00114 -1.97563 D59 -2.09782 -0.00002 -0.00006 0.00107 0.00102 -2.09680 D60 1.97265 0.00000 -0.00002 0.00137 0.00135 1.97400 D61 -0.00220 0.00001 -0.00014 0.00149 0.00134 -0.00086 D62 -1.81041 -0.00002 -0.00032 -0.00190 -0.00221 -1.81262 D63 2.36179 -0.00002 -0.00020 -0.00208 -0.00227 2.35951 D64 0.26262 -0.00001 -0.00032 -0.00200 -0.00232 0.26030 D65 -0.00071 0.00000 0.00002 0.00019 0.00020 -0.00050 D66 2.13263 0.00000 0.00004 0.00019 0.00023 2.13286 D67 -2.10362 0.00000 -0.00001 0.00030 0.00029 -2.10332 D68 -2.13442 0.00000 0.00003 0.00032 0.00034 -2.13408 D69 -0.00108 0.00000 0.00005 0.00032 0.00037 -0.00071 D70 2.04586 0.00001 0.00000 0.00043 0.00043 2.04629 D71 2.10180 0.00000 0.00008 0.00020 0.00028 2.10209 D72 -2.04805 0.00000 0.00011 0.00020 0.00031 -2.04774 D73 -0.00111 0.00001 0.00006 0.00032 0.00038 -0.00073 D74 1.81368 -0.00001 0.00052 -0.00032 0.00021 1.81389 D75 -0.25895 -0.00001 0.00056 -0.00048 0.00008 -0.25887 D76 -2.35802 -0.00002 0.00043 -0.00045 -0.00002 -2.35804 D77 0.42735 0.00000 -0.00076 -0.00072 -0.00148 0.42587 D78 -1.64253 0.00000 -0.00072 -0.00064 -0.00136 -1.64389 D79 2.42629 -0.00001 -0.00061 -0.00062 -0.00123 2.42506 D80 -0.42891 0.00001 0.00066 0.00177 0.00242 -0.42648 D81 1.64056 0.00003 0.00063 0.00200 0.00264 1.64320 D82 -2.42812 0.00003 0.00060 0.00186 0.00245 -2.42566 Item Value Threshold Converged? Maximum Force 0.000051 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.004260 0.001800 NO RMS Displacement 0.000690 0.001200 YES Predicted change in Energy=-2.482741D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.178705 0.187421 -0.318765 2 6 0 1.167558 0.806503 -0.006218 3 6 0 -0.830542 2.477217 0.026395 4 6 0 -1.207651 1.047771 -0.301961 5 1 0 -0.232261 -0.868700 -0.529047 6 1 0 -2.241463 0.811285 -0.496354 7 6 0 0.240256 2.962204 -0.988918 8 1 0 0.531220 4.014923 -0.814118 9 1 0 -1.706622 3.154083 0.016828 10 1 0 1.988349 0.064444 -0.043415 11 6 0 -0.130411 2.462564 1.414200 12 1 0 0.210147 3.476414 1.682728 13 1 0 -0.861992 2.168617 2.187653 14 6 0 1.056208 1.470909 1.394690 15 1 0 1.998670 1.982060 1.652625 16 1 0 0.912145 0.686747 2.158967 17 6 0 1.435727 1.962241 -1.008745 18 1 0 2.423752 2.432084 -0.846266 19 8 0 1.498748 1.483512 -2.369712 20 8 0 -0.267680 2.962591 -2.340643 21 6 0 0.272047 1.826324 -3.041245 22 1 0 -0.431792 0.984436 -2.980884 23 1 0 0.536355 2.161858 -4.052979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514388 0.000000 3 C 2.405659 2.604756 0.000000 4 C 1.341349 2.405679 1.514379 0.000000 5 H 1.078182 2.244805 3.444069 2.162363 0.000000 6 H 2.162340 3.444079 2.244837 1.078184 2.619219 7 C 2.885144 2.544137 1.553280 2.496677 3.887232 8 H 3.924174 3.369212 2.219323 3.477063 4.951155 9 H 3.353840 3.711142 1.107139 2.187955 4.319086 10 H 2.187936 1.107128 3.711131 3.353833 2.457174 11 C 2.860380 2.538671 1.554478 2.471294 3.857966 12 H 3.869710 3.301152 2.196558 3.442012 4.895681 13 H 3.267132 3.284433 2.183406 2.752081 4.123386 14 C 2.471493 1.554471 2.538644 2.860547 3.291609 15 H 3.442103 2.196462 3.300644 3.869599 4.226533 16 H 2.752896 2.183484 3.284906 3.268033 3.309758 17 C 2.496487 1.553289 2.544148 2.885004 3.320621 18 H 3.477003 2.219509 3.369570 3.924242 4.248554 19 O 2.949591 2.480752 3.486311 3.433666 3.452150 20 O 3.434746 3.486856 2.480981 2.950645 4.238151 21 C 3.209529 3.324659 3.324120 3.209256 3.718685 22 H 2.790370 3.382043 3.380993 2.789730 3.079842 23 H 4.284165 4.314125 4.313832 4.284027 4.710960 6 7 8 9 10 6 H 0.000000 7 C 3.320843 0.000000 8 H 4.248769 1.106089 0.000000 9 H 2.457257 2.199700 2.537608 0.000000 10 H 4.319055 3.513804 4.280595 4.816878 0.000000 11 C 3.291425 2.482339 2.795170 2.217045 3.516357 12 H 4.226311 2.720847 2.574358 2.559907 4.217003 13 H 3.308955 3.454755 3.789527 2.529234 4.186843 14 C 3.858210 2.927682 3.409759 3.516363 2.217020 15 H 4.895667 3.321213 3.517210 4.216475 2.560061 16 H 4.124498 3.941867 4.478961 4.187416 2.529024 17 C 3.887026 1.558675 2.251559 3.513780 2.199747 18 H 4.951127 2.251451 2.467406 4.280912 2.537689 19 O 4.236807 2.382629 3.124743 4.331371 2.768595 20 O 3.453308 1.444008 2.018891 2.768555 4.331995 21 C 3.718132 2.345907 3.133246 3.876840 3.877743 22 H 3.078599 2.886371 3.847871 3.913928 3.915634 23 H 4.710616 3.180676 3.731501 4.751714 4.752266 11 12 13 14 15 11 C 0.000000 12 H 1.102715 0.000000 13 H 1.104466 1.764870 0.000000 14 C 1.546552 2.195640 2.189766 0.000000 15 H 2.195613 2.330840 2.916238 1.102743 0.000000 16 H 2.189778 2.915793 2.311779 1.104438 1.764867 17 C 2.928100 3.322468 3.941962 2.482326 2.720329 18 H 3.410921 3.519444 4.479977 2.795697 2.574427 19 O 4.234464 4.696213 5.178033 3.790346 4.083830 20 O 3.790477 4.084097 4.635630 4.234443 4.695101 21 C 4.518601 5.004253 5.361397 4.518710 5.003788 22 H 4.646768 5.326473 5.319880 4.647198 5.326519 23 H 5.515890 5.893454 6.395381 5.515864 5.892759 16 17 18 19 20 16 H 0.000000 17 C 3.454768 0.000000 18 H 3.789800 1.106049 0.000000 19 O 4.635501 1.444085 2.018986 0.000000 20 O 5.178604 2.382487 3.123844 2.304080 0.000000 21 C 5.361955 2.345992 3.132844 1.439886 1.439879 22 H 5.320982 2.886704 3.847910 2.085568 2.085650 23 H 6.395736 3.180578 3.730723 2.054201 2.054201 21 22 23 21 C 0.000000 22 H 1.099003 0.000000 23 H 1.098202 1.863604 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.600876 0.671443 1.469386 2 6 0 -0.724161 1.302433 0.098247 3 6 0 -0.723736 -1.302323 0.099587 4 6 0 -0.600667 -0.669906 1.470078 5 1 0 -0.523173 1.310855 2.334020 6 1 0 -0.522647 -1.308363 2.335391 7 6 0 0.427792 -0.779556 -0.802287 8 1 0 0.404566 -1.234293 -1.810309 9 1 0 -0.706573 -2.408363 0.145806 10 1 0 -0.707434 2.408514 0.143381 11 6 0 -2.040213 -0.773773 -0.535965 12 1 0 -2.156672 -1.166733 -1.559684 13 1 0 -2.901424 -1.155954 0.040314 14 6 0 -2.040260 0.772779 -0.537149 15 1 0 -2.156018 1.164106 -1.561602 16 1 0 -2.901881 1.155824 0.037890 17 6 0 0.427806 0.779120 -0.802765 18 1 0 0.405362 1.233112 -1.811096 19 8 0 1.722494 1.152042 -0.283059 20 8 0 1.722882 -1.152038 -0.283482 21 6 0 2.325561 -0.000014 0.335283 22 1 0 2.106862 -0.000170 1.412306 23 1 0 3.388552 0.000220 0.059424 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0269919 1.1690011 1.0615776 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 388.0222580322 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\2\at3815minendopdtex2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000377 -0.000016 0.000047 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114057323370 A.U. after 9 cycles NFock= 8 Conv=0.29D-08 -V/T= 0.9970 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000021101 -0.000020962 0.000019400 2 6 -0.000013022 0.000005377 0.000007040 3 6 -0.000008174 -0.000010338 0.000016066 4 6 -0.000018506 0.000015758 -0.000019231 5 1 -0.000004777 0.000000572 -0.000002941 6 1 0.000000934 -0.000000968 0.000004049 7 6 -0.000000068 0.000031645 0.000041007 8 1 0.000003389 -0.000007364 -0.000006136 9 1 0.000001610 0.000001115 -0.000002879 10 1 0.000005800 0.000001667 -0.000004250 11 6 -0.000006577 -0.000011222 -0.000005423 12 1 0.000006705 0.000006468 0.000002874 13 1 0.000006117 0.000004118 0.000003803 14 6 0.000001180 0.000006532 -0.000010983 15 1 -0.000000169 0.000002274 0.000008854 16 1 -0.000002360 -0.000002339 0.000002543 17 6 0.000018379 -0.000022496 0.000018166 18 1 0.000005531 -0.000007076 0.000005323 19 8 0.000057640 0.000016527 0.000002408 20 8 -0.000028133 0.000040223 -0.000018790 21 6 -0.000025511 -0.000035810 -0.000056426 22 1 -0.000018376 -0.000016636 -0.000013737 23 1 -0.000002714 0.000002935 0.000009263 ------------------------------------------------------------------- Cartesian Forces: Max 0.000057640 RMS 0.000017068 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000059099 RMS 0.000009524 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 12 13 14 15 16 17 18 19 DE= -2.62D-07 DEPred=-2.48D-07 R= 1.06D+00 Trust test= 1.06D+00 RLast= 7.91D-03 DXMaxT set to 1.20D+00 ITU= 0 1 1 1 1 1 1 0 -1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00349 0.00557 0.00678 0.01057 0.01465 Eigenvalues --- 0.02089 0.02420 0.02900 0.03031 0.03685 Eigenvalues --- 0.04085 0.04560 0.04665 0.04882 0.05068 Eigenvalues --- 0.05125 0.05152 0.05639 0.06873 0.07064 Eigenvalues --- 0.07593 0.07766 0.07984 0.08080 0.08368 Eigenvalues --- 0.08486 0.08769 0.09250 0.09822 0.10051 Eigenvalues --- 0.10534 0.11643 0.12358 0.14779 0.16001 Eigenvalues --- 0.16634 0.18350 0.22296 0.24664 0.25653 Eigenvalues --- 0.27014 0.27238 0.27785 0.28139 0.29715 Eigenvalues --- 0.29930 0.31272 0.31460 0.31465 0.31560 Eigenvalues --- 0.31567 0.31581 0.31582 0.31613 0.32207 Eigenvalues --- 0.36302 0.36643 0.37089 0.38323 0.40353 Eigenvalues --- 0.41239 0.48965 0.65632 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-2.57578745D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.09944 -0.08771 -0.01314 -0.00118 0.00259 Iteration 1 RMS(Cart)= 0.00025109 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86178 0.00000 -0.00001 0.00000 -0.00001 2.86177 R2 2.53478 0.00002 -0.00001 0.00003 0.00002 2.53480 R3 2.03747 0.00000 0.00000 0.00000 0.00001 2.03748 R4 2.09217 0.00000 0.00000 0.00001 0.00000 2.09217 R5 2.93752 0.00000 -0.00001 0.00002 0.00002 2.93754 R6 2.93529 0.00000 0.00000 -0.00002 -0.00002 2.93527 R7 2.86176 0.00000 0.00000 0.00002 0.00002 2.86178 R8 2.93527 0.00001 0.00000 -0.00002 -0.00003 2.93525 R9 2.09219 0.00000 0.00000 0.00000 -0.00001 2.09218 R10 2.93754 0.00000 -0.00001 0.00001 0.00000 2.93753 R11 2.03747 0.00000 0.00000 0.00000 0.00000 2.03747 R12 2.09021 -0.00001 -0.00001 -0.00003 -0.00004 2.09017 R13 2.94547 0.00003 0.00000 0.00010 0.00009 2.94556 R14 2.72878 0.00005 0.00001 0.00014 0.00014 2.72892 R15 2.08383 0.00001 0.00000 0.00002 0.00002 2.08385 R16 2.08714 0.00000 0.00000 -0.00001 -0.00001 2.08713 R17 2.92256 0.00000 0.00000 -0.00004 -0.00004 2.92252 R18 2.08388 0.00000 0.00000 0.00000 0.00000 2.08388 R19 2.08709 0.00000 0.00000 0.00001 0.00000 2.08709 R20 2.09013 0.00000 0.00001 0.00002 0.00002 2.09015 R21 2.72893 0.00003 -0.00002 0.00002 0.00000 2.72893 R22 2.72099 0.00006 -0.00003 0.00012 0.00009 2.72108 R23 2.72098 0.00005 -0.00001 0.00011 0.00011 2.72108 R24 2.07682 0.00002 0.00001 0.00002 0.00003 2.07684 R25 2.07530 -0.00001 0.00000 -0.00004 -0.00003 2.07527 A1 2.00110 0.00000 0.00000 -0.00001 -0.00001 2.00109 A2 2.07698 0.00001 0.00001 0.00002 0.00003 2.07701 A3 2.20511 0.00000 -0.00001 -0.00001 -0.00002 2.20509 A4 1.95857 0.00000 0.00000 0.00001 0.00001 1.95858 A5 1.87239 0.00000 0.00000 -0.00004 -0.00004 1.87236 A6 1.90122 0.00001 0.00001 0.00011 0.00011 1.90133 A7 1.94966 0.00000 -0.00001 0.00001 0.00000 1.94965 A8 1.92733 0.00000 0.00001 -0.00005 -0.00004 1.92729 A9 1.85043 0.00000 0.00000 -0.00004 -0.00004 1.85039 A10 1.90145 0.00000 -0.00003 -0.00003 -0.00006 1.90139 A11 1.95860 0.00000 0.00000 0.00001 0.00001 1.95861 A12 1.87217 0.00000 0.00002 0.00004 0.00006 1.87223 A13 1.92727 0.00000 0.00002 -0.00001 0.00001 1.92728 A14 1.85045 0.00000 0.00001 0.00000 0.00001 1.85046 A15 1.94967 0.00000 -0.00002 -0.00001 -0.00003 1.94964 A16 2.00108 0.00000 0.00000 -0.00001 -0.00001 2.00107 A17 2.20506 0.00000 0.00000 0.00002 0.00002 2.20508 A18 2.07705 0.00000 0.00000 -0.00001 -0.00001 2.07704 A19 1.95542 0.00000 0.00001 0.00010 0.00011 1.95553 A20 1.91425 0.00000 0.00000 -0.00001 0.00000 1.91425 A21 1.94924 0.00000 -0.00004 -0.00001 -0.00005 1.94919 A22 1.99417 0.00000 -0.00001 -0.00005 -0.00006 1.99412 A23 1.81338 0.00000 0.00002 -0.00001 0.00001 1.81338 A24 1.83180 0.00000 0.00001 -0.00002 -0.00001 1.83179 A25 1.92606 0.00000 -0.00001 0.00000 -0.00001 1.92605 A26 1.90645 0.00000 0.00001 0.00004 0.00005 1.90650 A27 1.91809 0.00000 0.00000 0.00001 0.00002 1.91811 A28 1.85327 0.00000 0.00000 0.00000 0.00000 1.85327 A29 1.93440 0.00000 -0.00001 -0.00005 -0.00005 1.93435 A30 1.92454 0.00000 0.00000 -0.00001 0.00000 1.92453 A31 1.91813 0.00000 0.00000 -0.00001 -0.00001 1.91812 A32 1.92591 0.00000 0.00000 0.00006 0.00006 1.92597 A33 1.90659 0.00000 0.00000 0.00000 -0.00001 1.90658 A34 1.93433 0.00000 0.00000 -0.00002 -0.00002 1.93432 A35 1.92458 0.00000 0.00000 -0.00002 -0.00001 1.92456 A36 1.85327 0.00000 0.00000 -0.00001 -0.00001 1.85325 A37 1.91423 0.00000 -0.00001 -0.00002 -0.00003 1.91420 A38 1.95571 0.00000 -0.00003 -0.00011 -0.00014 1.95557 A39 1.94888 0.00001 0.00003 0.00024 0.00028 1.94916 A40 1.99406 0.00000 0.00001 0.00003 0.00004 1.99410 A41 1.83189 0.00000 0.00000 -0.00005 -0.00005 1.83184 A42 1.81345 0.00000 0.00000 -0.00007 -0.00007 1.81338 A43 1.90015 0.00001 0.00004 -0.00002 0.00001 1.90016 A44 1.90013 0.00001 0.00004 0.00000 0.00004 1.90017 A45 1.85490 -0.00002 0.00004 -0.00015 -0.00011 1.85479 A46 1.91518 0.00001 0.00001 0.00017 0.00018 1.91536 A47 1.87272 0.00001 -0.00002 -0.00010 -0.00012 1.87260 A48 1.91530 0.00001 -0.00004 0.00010 0.00006 1.91536 A49 1.87273 0.00000 0.00003 -0.00004 -0.00001 1.87272 A50 2.02504 -0.00001 -0.00001 0.00000 -0.00001 2.02504 D1 -3.12916 0.00000 -0.00001 0.00002 0.00000 -3.12916 D2 1.00627 0.00000 0.00000 0.00003 0.00003 1.00630 D3 -0.98949 0.00000 0.00000 0.00004 0.00004 -0.98945 D4 0.01235 0.00000 0.00003 -0.00001 0.00002 0.01237 D5 -2.13540 0.00000 0.00004 0.00000 0.00004 -2.13536 D6 2.15203 0.00000 0.00004 0.00001 0.00005 2.15208 D7 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00002 D8 3.14138 0.00000 -0.00006 0.00012 0.00006 3.14143 D9 -3.14150 0.00000 -0.00004 0.00004 0.00000 -3.14150 D10 -0.00013 0.00000 -0.00010 0.00015 0.00004 -0.00009 D11 -0.95518 0.00000 -0.00002 -0.00016 -0.00018 -0.95536 D12 -3.09353 0.00000 -0.00003 -0.00017 -0.00019 -3.09373 D13 1.15848 0.00000 -0.00002 -0.00019 -0.00021 1.15827 D14 -3.10842 0.00000 -0.00002 -0.00015 -0.00017 -3.10859 D15 1.03641 0.00000 -0.00002 -0.00016 -0.00018 1.03623 D16 -0.99476 0.00000 -0.00002 -0.00018 -0.00019 -0.99496 D17 1.07439 0.00000 -0.00002 -0.00007 -0.00009 1.07430 D18 -1.06397 0.00000 -0.00002 -0.00008 -0.00010 -1.06407 D19 -3.09514 0.00000 -0.00002 -0.00010 -0.00012 -3.09526 D20 0.93877 0.00000 -0.00004 -0.00022 -0.00026 0.93851 D21 -3.11056 0.00000 -0.00005 -0.00028 -0.00034 -3.11090 D22 -1.08431 0.00000 -0.00006 -0.00028 -0.00034 -1.08465 D23 3.09713 0.00000 -0.00003 -0.00016 -0.00019 3.09693 D24 -0.95220 0.00000 -0.00005 -0.00023 -0.00027 -0.95248 D25 1.07405 0.00000 -0.00005 -0.00023 -0.00028 1.07377 D26 -1.07123 0.00000 -0.00004 -0.00020 -0.00025 -1.07148 D27 1.16262 0.00000 -0.00006 -0.00027 -0.00033 1.16230 D28 -3.09431 0.00000 -0.00006 -0.00027 -0.00033 -3.09464 D29 0.98930 0.00000 0.00002 0.00003 0.00006 0.98936 D30 -2.15208 0.00000 0.00008 -0.00006 0.00001 -2.15207 D31 3.12907 0.00000 0.00003 0.00001 0.00004 3.12910 D32 -0.01231 0.00000 0.00008 -0.00009 -0.00001 -0.01232 D33 -1.00648 0.00001 0.00002 0.00003 0.00004 -1.00643 D34 2.13533 0.00000 0.00007 -0.00007 0.00000 2.13533 D35 3.11134 0.00000 -0.00006 -0.00021 -0.00027 3.11107 D36 -0.93805 0.00000 -0.00006 -0.00021 -0.00026 -0.93832 D37 1.08514 0.00000 -0.00006 -0.00025 -0.00031 1.08483 D38 0.95284 0.00000 -0.00006 -0.00019 -0.00025 0.95259 D39 -3.09656 0.00000 -0.00005 -0.00019 -0.00024 -3.09680 D40 -1.07336 0.00000 -0.00006 -0.00023 -0.00029 -1.07366 D41 -1.16198 0.00000 -0.00005 -0.00018 -0.00023 -1.16221 D42 1.07181 0.00000 -0.00005 -0.00017 -0.00022 1.07159 D43 3.09500 0.00000 -0.00005 -0.00022 -0.00027 3.09474 D44 3.09447 0.00000 -0.00004 -0.00020 -0.00024 3.09422 D45 -1.15754 0.00000 -0.00004 -0.00018 -0.00022 -1.15776 D46 0.95596 0.00000 -0.00003 -0.00015 -0.00018 0.95578 D47 1.06473 0.00000 -0.00002 -0.00018 -0.00021 1.06453 D48 3.09591 0.00000 -0.00002 -0.00016 -0.00018 3.09573 D49 -1.07378 0.00000 -0.00001 -0.00013 -0.00015 -1.07392 D50 -1.03558 0.00000 -0.00004 -0.00017 -0.00021 -1.03579 D51 0.99560 0.00000 -0.00004 -0.00015 -0.00019 0.99542 D52 3.10910 0.00000 -0.00003 -0.00012 -0.00015 3.10895 D53 -0.00048 0.00000 0.00007 0.00029 0.00036 -0.00013 D54 -2.21286 0.00000 0.00011 0.00043 0.00054 -2.21232 D55 2.09546 0.00001 0.00010 0.00054 0.00064 2.09610 D56 2.21161 0.00000 0.00008 0.00038 0.00046 2.21207 D57 -0.00077 0.00000 0.00012 0.00052 0.00064 -0.00013 D58 -1.97563 0.00001 0.00012 0.00063 0.00074 -1.97489 D59 -2.09680 -0.00001 0.00010 0.00032 0.00043 -2.09638 D60 1.97400 0.00000 0.00014 0.00047 0.00061 1.97461 D61 -0.00086 0.00001 0.00014 0.00057 0.00071 -0.00015 D62 -1.81262 0.00000 -0.00026 -0.00014 -0.00040 -1.81302 D63 2.35951 0.00000 -0.00027 -0.00025 -0.00051 2.35900 D64 0.26030 0.00000 -0.00027 -0.00017 -0.00044 0.25986 D65 -0.00050 0.00000 0.00003 0.00020 0.00024 -0.00027 D66 2.13286 0.00000 0.00004 0.00026 0.00029 2.13315 D67 -2.10332 0.00000 0.00004 0.00022 0.00026 -2.10306 D68 -2.13408 0.00000 0.00005 0.00023 0.00028 -2.13380 D69 -0.00071 0.00000 0.00005 0.00028 0.00033 -0.00038 D70 2.04629 0.00000 0.00005 0.00025 0.00030 2.04659 D71 2.10209 0.00000 0.00004 0.00026 0.00031 2.10239 D72 -2.04774 0.00001 0.00005 0.00032 0.00036 -2.04737 D73 -0.00073 0.00000 0.00005 0.00028 0.00033 -0.00040 D74 1.81389 -0.00001 0.00005 -0.00070 -0.00066 1.81323 D75 -0.25887 -0.00001 0.00004 -0.00077 -0.00074 -0.25961 D76 -2.35804 -0.00001 0.00002 -0.00075 -0.00073 -2.35876 D77 0.42587 0.00001 -0.00020 0.00067 0.00047 0.42634 D78 -1.64389 0.00000 -0.00018 0.00055 0.00037 -1.64352 D79 2.42506 -0.00001 -0.00016 0.00051 0.00035 2.42541 D80 -0.42648 0.00000 0.00030 -0.00027 0.00003 -0.42645 D81 1.64320 0.00001 0.00031 -0.00010 0.00021 1.64341 D82 -2.42566 0.00001 0.00029 -0.00006 0.00023 -2.42543 Item Value Threshold Converged? Maximum Force 0.000059 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001144 0.001800 YES RMS Displacement 0.000251 0.001200 YES Predicted change in Energy=-3.963468D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5144 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3413 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0782 -DE/DX = 0.0 ! ! R4 R(2,10) 1.1071 -DE/DX = 0.0 ! ! R5 R(2,14) 1.5545 -DE/DX = 0.0 ! ! R6 R(2,17) 1.5533 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5144 -DE/DX = 0.0 ! ! R8 R(3,7) 1.5533 -DE/DX = 0.0 ! ! R9 R(3,9) 1.1071 -DE/DX = 0.0 ! ! R10 R(3,11) 1.5545 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0782 -DE/DX = 0.0 ! ! R12 R(7,8) 1.1061 -DE/DX = 0.0 ! ! R13 R(7,17) 1.5587 -DE/DX = 0.0 ! ! R14 R(7,20) 1.444 -DE/DX = 0.0 ! ! R15 R(11,12) 1.1027 -DE/DX = 0.0 ! ! R16 R(11,13) 1.1045 -DE/DX = 0.0 ! ! R17 R(11,14) 1.5466 -DE/DX = 0.0 ! ! R18 R(14,15) 1.1027 -DE/DX = 0.0 ! ! R19 R(14,16) 1.1044 -DE/DX = 0.0 ! ! R20 R(17,18) 1.106 -DE/DX = 0.0 ! ! R21 R(17,19) 1.4441 -DE/DX = 0.0 ! ! R22 R(19,21) 1.4399 -DE/DX = 0.0001 ! ! R23 R(20,21) 1.4399 -DE/DX = 0.0 ! ! R24 R(21,22) 1.099 -DE/DX = 0.0 ! ! R25 R(21,23) 1.0982 -DE/DX = 0.0 ! ! A1 A(2,1,4) 114.6544 -DE/DX = 0.0 ! ! A2 A(2,1,5) 119.0024 -DE/DX = 0.0 ! ! A3 A(4,1,5) 126.3433 -DE/DX = 0.0 ! ! A4 A(1,2,10) 112.2178 -DE/DX = 0.0 ! ! A5 A(1,2,14) 107.2802 -DE/DX = 0.0 ! ! A6 A(1,2,17) 108.932 -DE/DX = 0.0 ! ! A7 A(10,2,14) 111.7072 -DE/DX = 0.0 ! ! A8 A(10,2,17) 110.428 -DE/DX = 0.0 ! ! A9 A(14,2,17) 106.022 -DE/DX = 0.0 ! ! A10 A(4,3,7) 108.9451 -DE/DX = 0.0 ! ! A11 A(4,3,9) 112.2194 -DE/DX = 0.0 ! ! A12 A(4,3,11) 107.2677 -DE/DX = 0.0 ! ! A13 A(7,3,9) 110.4243 -DE/DX = 0.0 ! ! A14 A(7,3,11) 106.0229 -DE/DX = 0.0 ! ! A15 A(9,3,11) 111.708 -DE/DX = 0.0 ! ! A16 A(1,4,3) 114.6534 -DE/DX = 0.0 ! ! A17 A(1,4,6) 126.3406 -DE/DX = 0.0 ! ! A18 A(3,4,6) 119.0059 -DE/DX = 0.0 ! ! A19 A(3,7,8) 112.0375 -DE/DX = 0.0 ! ! A20 A(3,7,17) 109.6784 -DE/DX = 0.0 ! ! A21 A(3,7,20) 111.6833 -DE/DX = 0.0 ! ! A22 A(8,7,17) 114.2578 -DE/DX = 0.0 ! ! A23 A(8,7,20) 103.899 -DE/DX = 0.0 ! ! A24 A(17,7,20) 104.9545 -DE/DX = 0.0 ! ! A25 A(3,11,12) 110.3551 -DE/DX = 0.0 ! ! A26 A(3,11,13) 109.2313 -DE/DX = 0.0 ! ! A27 A(3,11,14) 109.8986 -DE/DX = 0.0 ! ! A28 A(12,11,13) 106.1845 -DE/DX = 0.0 ! ! A29 A(12,11,14) 110.8329 -DE/DX = 0.0 ! ! A30 A(13,11,14) 110.2677 -DE/DX = 0.0 ! ! A31 A(2,14,11) 109.9007 -DE/DX = 0.0 ! ! A32 A(2,14,15) 110.3464 -DE/DX = 0.0 ! ! A33 A(2,14,16) 109.2395 -DE/DX = 0.0 ! ! A34 A(11,14,15) 110.8291 -DE/DX = 0.0 ! ! A35 A(11,14,16) 110.2703 -DE/DX = 0.0 ! ! A36 A(15,14,16) 106.1843 -DE/DX = 0.0 ! ! A37 A(2,17,7) 109.6773 -DE/DX = 0.0 ! ! A38 A(2,17,18) 112.0541 -DE/DX = 0.0 ! ! A39 A(2,17,19) 111.6629 -DE/DX = 0.0 ! ! A40 A(7,17,18) 114.2515 -DE/DX = 0.0 ! ! A41 A(7,17,19) 104.9597 -DE/DX = 0.0 ! ! A42 A(18,17,19) 103.9033 -DE/DX = 0.0 ! ! A43 A(17,19,21) 108.8704 -DE/DX = 0.0 ! ! A44 A(7,20,21) 108.8693 -DE/DX = 0.0 ! ! A45 A(19,21,20) 106.278 -DE/DX = 0.0 ! ! A46 A(19,21,22) 109.7317 -DE/DX = 0.0 ! ! A47 A(19,21,23) 107.2991 -DE/DX = 0.0 ! ! A48 A(20,21,22) 109.7388 -DE/DX = 0.0 ! ! A49 A(20,21,23) 107.2996 -DE/DX = 0.0 ! ! A50 A(22,21,23) 116.0264 -DE/DX = 0.0 ! ! D1 D(4,1,2,10) -179.2877 -DE/DX = 0.0 ! ! D2 D(4,1,2,14) 57.655 -DE/DX = 0.0 ! ! D3 D(4,1,2,17) -56.6936 -DE/DX = 0.0 ! ! D4 D(5,1,2,10) 0.7079 -DE/DX = 0.0 ! ! D5 D(5,1,2,14) -122.3494 -DE/DX = 0.0 ! ! D6 D(5,1,2,17) 123.3021 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0008 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) 179.9876 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -179.9944 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) -0.0077 -DE/DX = 0.0 ! ! D11 D(1,2,14,11) -54.7278 -DE/DX = 0.0 ! ! D12 D(1,2,14,15) -177.2463 -DE/DX = 0.0 ! ! D13 D(1,2,14,16) 66.3761 -DE/DX = 0.0 ! ! D14 D(10,2,14,11) -178.0996 -DE/DX = 0.0 ! ! D15 D(10,2,14,15) 59.3819 -DE/DX = 0.0 ! ! D16 D(10,2,14,16) -56.9957 -DE/DX = 0.0 ! ! D17 D(17,2,14,11) 61.5578 -DE/DX = 0.0 ! ! D18 D(17,2,14,15) -60.9608 -DE/DX = 0.0 ! ! D19 D(17,2,14,16) -177.3383 -DE/DX = 0.0 ! ! D20 D(1,2,17,7) 53.7876 -DE/DX = 0.0 ! ! D21 D(1,2,17,18) -178.222 -DE/DX = 0.0 ! ! D22 D(1,2,17,19) -62.1264 -DE/DX = 0.0 ! ! D23 D(10,2,17,7) 177.4524 -DE/DX = 0.0 ! ! D24 D(10,2,17,18) -54.5573 -DE/DX = 0.0 ! ! D25 D(10,2,17,19) 61.5384 -DE/DX = 0.0 ! ! D26 D(14,2,17,7) -61.3769 -DE/DX = 0.0 ! ! D27 D(14,2,17,18) 66.6134 -DE/DX = 0.0 ! ! D28 D(14,2,17,19) -177.291 -DE/DX = 0.0 ! ! D29 D(7,3,4,1) 56.6826 -DE/DX = 0.0 ! ! D30 D(7,3,4,6) -123.3052 -DE/DX = 0.0 ! ! D31 D(9,3,4,1) 179.2823 -DE/DX = 0.0 ! ! D32 D(9,3,4,6) -0.7055 -DE/DX = 0.0 ! ! D33 D(11,3,4,1) -57.667 -DE/DX = 0.0 ! ! D34 D(11,3,4,6) 122.3452 -DE/DX = 0.0 ! ! D35 D(4,3,7,8) 178.2666 -DE/DX = 0.0 ! ! D36 D(4,3,7,17) -53.7466 -DE/DX = 0.0 ! ! D37 D(4,3,7,20) 62.1739 -DE/DX = 0.0 ! ! D38 D(9,3,7,8) 54.5935 -DE/DX = 0.0 ! ! D39 D(9,3,7,17) -177.4197 -DE/DX = 0.0 ! ! D40 D(9,3,7,20) -61.4992 -DE/DX = 0.0 ! ! D41 D(11,3,7,8) -66.5766 -DE/DX = 0.0 ! ! D42 D(11,3,7,17) 61.4102 -DE/DX = 0.0 ! ! D43 D(11,3,7,20) 177.3307 -DE/DX = 0.0 ! ! D44 D(4,3,11,12) 177.3 -DE/DX = 0.0 ! ! D45 D(4,3,11,13) -66.322 -DE/DX = 0.0 ! ! D46 D(4,3,11,14) 54.7722 -DE/DX = 0.0 ! ! D47 D(7,3,11,12) 61.0048 -DE/DX = 0.0 ! ! D48 D(7,3,11,13) 177.3828 -DE/DX = 0.0 ! ! D49 D(7,3,11,14) -61.5229 -DE/DX = 0.0 ! ! D50 D(9,3,11,12) -59.3343 -DE/DX = 0.0 ! ! D51 D(9,3,11,13) 57.0438 -DE/DX = 0.0 ! ! D52 D(9,3,11,14) 178.138 -DE/DX = 0.0 ! ! D53 D(3,7,17,2) -0.0275 -DE/DX = 0.0 ! ! D54 D(3,7,17,18) -126.7877 -DE/DX = 0.0 ! ! D55 D(3,7,17,19) 120.0612 -DE/DX = 0.0 ! ! D56 D(8,7,17,2) 126.7161 -DE/DX = 0.0 ! ! D57 D(8,7,17,18) -0.044 -DE/DX = 0.0 ! ! D58 D(8,7,17,19) -113.1951 -DE/DX = 0.0 ! ! D59 D(20,7,17,2) -120.1381 -DE/DX = 0.0 ! ! D60 D(20,7,17,18) 113.1018 -DE/DX = 0.0 ! ! D61 D(20,7,17,19) -0.0493 -DE/DX = 0.0 ! ! D62 D(3,7,20,21) -103.8554 -DE/DX = 0.0 ! ! D63 D(8,7,20,21) 135.1902 -DE/DX = 0.0 ! ! D64 D(17,7,20,21) 14.9141 -DE/DX = 0.0 ! ! D65 D(3,11,14,2) -0.0289 -DE/DX = 0.0 ! ! D66 D(3,11,14,15) 122.2037 -DE/DX = 0.0 ! ! D67 D(3,11,14,16) -120.5116 -DE/DX = 0.0 ! ! D68 D(12,11,14,2) -122.2736 -DE/DX = 0.0 ! ! D69 D(12,11,14,15) -0.041 -DE/DX = 0.0 ! ! D70 D(12,11,14,16) 117.2437 -DE/DX = 0.0 ! ! D71 D(13,11,14,2) 120.4407 -DE/DX = 0.0 ! ! D72 D(13,11,14,15) -117.3267 -DE/DX = 0.0 ! ! D73 D(13,11,14,16) -0.042 -DE/DX = 0.0 ! ! D74 D(2,17,19,21) 103.9282 -DE/DX = 0.0 ! ! D75 D(7,17,19,21) -14.8324 -DE/DX = 0.0 ! ! D76 D(18,17,19,21) -135.1056 -DE/DX = 0.0 ! ! D77 D(17,19,21,20) 24.4008 -DE/DX = 0.0 ! ! D78 D(17,19,21,22) -94.1879 -DE/DX = 0.0 ! ! D79 D(17,19,21,23) 138.9457 -DE/DX = 0.0 ! ! D80 D(7,20,21,19) -24.4357 -DE/DX = 0.0 ! ! D81 D(7,20,21,22) 94.1484 -DE/DX = 0.0 ! ! D82 D(7,20,21,23) -138.9803 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.178705 0.187421 -0.318765 2 6 0 1.167558 0.806503 -0.006218 3 6 0 -0.830542 2.477217 0.026395 4 6 0 -1.207651 1.047771 -0.301961 5 1 0 -0.232261 -0.868700 -0.529047 6 1 0 -2.241463 0.811285 -0.496354 7 6 0 0.240256 2.962204 -0.988918 8 1 0 0.531220 4.014923 -0.814118 9 1 0 -1.706622 3.154083 0.016828 10 1 0 1.988349 0.064444 -0.043415 11 6 0 -0.130411 2.462564 1.414200 12 1 0 0.210147 3.476414 1.682728 13 1 0 -0.861992 2.168617 2.187653 14 6 0 1.056208 1.470909 1.394690 15 1 0 1.998670 1.982060 1.652625 16 1 0 0.912145 0.686747 2.158967 17 6 0 1.435727 1.962241 -1.008745 18 1 0 2.423752 2.432084 -0.846266 19 8 0 1.498748 1.483512 -2.369712 20 8 0 -0.267680 2.962591 -2.340643 21 6 0 0.272047 1.826324 -3.041245 22 1 0 -0.431792 0.984436 -2.980884 23 1 0 0.536355 2.161858 -4.052979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514388 0.000000 3 C 2.405659 2.604756 0.000000 4 C 1.341349 2.405679 1.514379 0.000000 5 H 1.078182 2.244805 3.444069 2.162363 0.000000 6 H 2.162340 3.444079 2.244837 1.078184 2.619219 7 C 2.885144 2.544137 1.553280 2.496677 3.887232 8 H 3.924174 3.369212 2.219323 3.477063 4.951155 9 H 3.353840 3.711142 1.107139 2.187955 4.319086 10 H 2.187936 1.107128 3.711131 3.353833 2.457174 11 C 2.860380 2.538671 1.554478 2.471294 3.857966 12 H 3.869710 3.301152 2.196558 3.442012 4.895681 13 H 3.267132 3.284433 2.183406 2.752081 4.123386 14 C 2.471493 1.554471 2.538644 2.860547 3.291609 15 H 3.442103 2.196462 3.300644 3.869599 4.226533 16 H 2.752896 2.183484 3.284906 3.268033 3.309758 17 C 2.496487 1.553289 2.544148 2.885004 3.320621 18 H 3.477003 2.219509 3.369570 3.924242 4.248554 19 O 2.949591 2.480752 3.486311 3.433666 3.452150 20 O 3.434746 3.486856 2.480981 2.950645 4.238151 21 C 3.209529 3.324659 3.324120 3.209256 3.718685 22 H 2.790370 3.382043 3.380993 2.789730 3.079842 23 H 4.284165 4.314125 4.313832 4.284027 4.710960 6 7 8 9 10 6 H 0.000000 7 C 3.320843 0.000000 8 H 4.248769 1.106089 0.000000 9 H 2.457257 2.199700 2.537608 0.000000 10 H 4.319055 3.513804 4.280595 4.816878 0.000000 11 C 3.291425 2.482339 2.795170 2.217045 3.516357 12 H 4.226311 2.720847 2.574358 2.559907 4.217003 13 H 3.308955 3.454755 3.789527 2.529234 4.186843 14 C 3.858210 2.927682 3.409759 3.516363 2.217020 15 H 4.895667 3.321213 3.517210 4.216475 2.560061 16 H 4.124498 3.941867 4.478961 4.187416 2.529024 17 C 3.887026 1.558675 2.251559 3.513780 2.199747 18 H 4.951127 2.251451 2.467406 4.280912 2.537689 19 O 4.236807 2.382629 3.124743 4.331371 2.768595 20 O 3.453308 1.444008 2.018891 2.768555 4.331995 21 C 3.718132 2.345907 3.133246 3.876840 3.877743 22 H 3.078599 2.886371 3.847871 3.913928 3.915634 23 H 4.710616 3.180676 3.731501 4.751714 4.752266 11 12 13 14 15 11 C 0.000000 12 H 1.102715 0.000000 13 H 1.104466 1.764870 0.000000 14 C 1.546552 2.195640 2.189766 0.000000 15 H 2.195613 2.330840 2.916238 1.102743 0.000000 16 H 2.189778 2.915793 2.311779 1.104438 1.764867 17 C 2.928100 3.322468 3.941962 2.482326 2.720329 18 H 3.410921 3.519444 4.479977 2.795697 2.574427 19 O 4.234464 4.696213 5.178033 3.790346 4.083830 20 O 3.790477 4.084097 4.635630 4.234443 4.695101 21 C 4.518601 5.004253 5.361397 4.518710 5.003788 22 H 4.646768 5.326473 5.319880 4.647198 5.326519 23 H 5.515890 5.893454 6.395381 5.515864 5.892759 16 17 18 19 20 16 H 0.000000 17 C 3.454768 0.000000 18 H 3.789800 1.106049 0.000000 19 O 4.635501 1.444085 2.018986 0.000000 20 O 5.178604 2.382487 3.123844 2.304080 0.000000 21 C 5.361955 2.345992 3.132844 1.439886 1.439879 22 H 5.320982 2.886704 3.847910 2.085568 2.085650 23 H 6.395736 3.180578 3.730723 2.054201 2.054201 21 22 23 21 C 0.000000 22 H 1.099003 0.000000 23 H 1.098202 1.863604 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.600876 0.671443 1.469386 2 6 0 -0.724161 1.302433 0.098247 3 6 0 -0.723736 -1.302323 0.099587 4 6 0 -0.600667 -0.669906 1.470078 5 1 0 -0.523173 1.310855 2.334020 6 1 0 -0.522647 -1.308363 2.335391 7 6 0 0.427792 -0.779556 -0.802287 8 1 0 0.404566 -1.234293 -1.810309 9 1 0 -0.706573 -2.408363 0.145806 10 1 0 -0.707434 2.408514 0.143381 11 6 0 -2.040213 -0.773773 -0.535965 12 1 0 -2.156672 -1.166733 -1.559684 13 1 0 -2.901424 -1.155954 0.040314 14 6 0 -2.040260 0.772779 -0.537149 15 1 0 -2.156018 1.164106 -1.561602 16 1 0 -2.901881 1.155824 0.037890 17 6 0 0.427806 0.779120 -0.802765 18 1 0 0.405362 1.233112 -1.811096 19 8 0 1.722494 1.152042 -0.283059 20 8 0 1.722882 -1.152038 -0.283482 21 6 0 2.325561 -0.000014 0.335283 22 1 0 2.106862 -0.000170 1.412306 23 1 0 3.388552 0.000220 0.059424 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0269919 1.1690011 1.0615776 ********************************************************************** 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 -- -1.16109 -1.10574 -1.04414 -0.96525 -0.96062 Alpha occ. eigenvalues -- -0.95220 -0.85739 -0.80249 -0.77612 -0.76452 Alpha occ. eigenvalues -- -0.66413 -0.63923 -0.63775 -0.61714 -0.58689 Alpha occ. eigenvalues -- -0.55834 -0.53874 -0.51921 -0.51503 -0.50930 Alpha occ. eigenvalues -- -0.48821 -0.48547 -0.47211 -0.46958 -0.44222 Alpha occ. eigenvalues -- -0.41845 -0.41594 -0.38069 -0.37895 -0.35035 Alpha virt. eigenvalues -- 0.03701 0.06160 0.08178 0.11364 0.12285 Alpha virt. eigenvalues -- 0.12600 0.13296 0.13585 0.14172 0.14835 Alpha virt. eigenvalues -- 0.15500 0.16500 0.17155 0.19036 0.19121 Alpha virt. eigenvalues -- 0.19571 0.20030 0.20333 0.20882 0.20982 Alpha virt. eigenvalues -- 0.21280 0.22445 0.22495 0.22704 0.22743 Alpha virt. eigenvalues -- 0.23012 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.159046 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.122507 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.122533 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.159180 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.854594 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854591 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 H 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 3.899165 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.862648 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.858970 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.858973 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.271139 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.867851 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 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 C 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 H 0.858610 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.271151 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.867848 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.858618 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.899133 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862682 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.483841 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.483767 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 3.773278 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.884068 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.865807 Mulliken charges: 1 1 C -0.159046 2 C -0.122507 3 C -0.122533 4 C -0.159180 5 H 0.145406 6 H 0.145409 7 C 0.100835 8 H 0.137352 9 H 0.141030 10 H 0.141027 11 C -0.271139 12 H 0.132149 13 H 0.141390 14 C -0.271151 15 H 0.132152 16 H 0.141382 17 C 0.100867 18 H 0.137318 19 O -0.483841 20 O -0.483767 21 C 0.226722 22 H 0.115932 23 H 0.134193 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.013640 2 C 0.018520 3 C 0.018497 4 C -0.013772 7 C 0.238187 11 C 0.002400 14 C 0.002383 17 C 0.238184 19 O -0.483841 20 O -0.483767 21 C 0.476847 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.2771 Y= -0.0009 Z= -0.0406 Tot= 2.2774 N-N= 3.880222580322D+02 E-N=-6.996417408043D+02 KE=-3.767632595738D+01 1|1| IMPERIAL COLLEGE-CHWS-285|FOpt|RPM6|ZDO|C9H12O2|AT3815|31-Oct-201 7|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title C ard Required||0,1|C,-0.1787045629,0.1874205123,-0.3187647492|C,1.16755 82672,0.8065026311,-0.0062182914|C,-0.8305419417,2.4772168373,0.026394 579|C,-1.2076510511,1.0477713644,-0.3019607177|H,-0.2322613648,-0.8686 997604,-0.5290469201|H,-2.2414626532,0.8112846526,-0.4963541449|C,0.24 02561526,2.9622035442,-0.9889179079|H,0.5312198441,4.0149229184,-0.814 1181217|H,-1.7066223097,3.1540828971,0.0168279961|H,1.9883491865,0.064 4437302,-0.0434152869|C,-0.130410602,2.4625638406,1.4141998215|H,0.210 1470226,3.4764143208,1.6827277554|H,-0.861991574,2.1686168328,2.187652 8067|C,1.0562082626,1.4709090342,1.394690106|H,1.9986704554,1.98206026 1,1.6526254097|H,0.9121454069,0.6867469353,2.1589668222|C,1.4357270811 ,1.9622408588,-1.0087450364|H,2.4237520301,2.4320839917,-0.8462663753| O,1.4987481362,1.4835122925,-2.3697115518|O,-0.2676796472,2.9625907155 ,-2.3406429258|C,0.2720471991,1.8263236869,-3.0412445587|H,-0.43179233 85,0.9844361095,-2.9808835059|H,0.5363552908,2.1618575834,-4.052978852 8||Version=EM64W-G09RevD.01|State=1-A|HF=-0.1140573|RMSD=2.894e-009|RM SF=1.707e-005|Dipole=-0.0647105,-0.0944481,0.8886609|PG=C01 [X(C9H12O2 )]||@ LET US PLACE AT THE END OF EVERY CHAPTER.....THE TWO LETTERS USED BY THE ROMAN JUDGES WHEN THEY DID NOT UNDERSTAND A PLEADING. N. L. -NON LIQUET- IT IS NOT CLEAR. -- VOLTAIRE Job cpu time: 0 days 0 hours 0 minutes 41.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 31 16:51:07 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\2\at3815minendopdtex2.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.1787045629,0.1874205123,-0.3187647492 C,0,1.1675582672,0.8065026311,-0.0062182914 C,0,-0.8305419417,2.4772168373,0.026394579 C,0,-1.2076510511,1.0477713644,-0.3019607177 H,0,-0.2322613648,-0.8686997604,-0.5290469201 H,0,-2.2414626532,0.8112846526,-0.4963541449 C,0,0.2402561526,2.9622035442,-0.9889179079 H,0,0.5312198441,4.0149229184,-0.8141181217 H,0,-1.7066223097,3.1540828971,0.0168279961 H,0,1.9883491865,0.0644437302,-0.0434152869 C,0,-0.130410602,2.4625638406,1.4141998215 H,0,0.2101470226,3.4764143208,1.6827277554 H,0,-0.861991574,2.1686168328,2.1876528067 C,0,1.0562082626,1.4709090342,1.394690106 H,0,1.9986704554,1.982060261,1.6526254097 H,0,0.9121454069,0.6867469353,2.1589668222 C,0,1.4357270811,1.9622408588,-1.0087450364 H,0,2.4237520301,2.4320839917,-0.8462663753 O,0,1.4987481362,1.4835122925,-2.3697115518 O,0,-0.2676796472,2.9625907155,-2.3406429258 C,0,0.2720471991,1.8263236869,-3.0412445587 H,0,-0.4317923385,0.9844361095,-2.9808835059 H,0,0.5363552908,2.1618575834,-4.0529788528 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5144 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3413 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0782 calculate D2E/DX2 analytically ! ! R4 R(2,10) 1.1071 calculate D2E/DX2 analytically ! ! R5 R(2,14) 1.5545 calculate D2E/DX2 analytically ! ! R6 R(2,17) 1.5533 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5144 calculate D2E/DX2 analytically ! ! R8 R(3,7) 1.5533 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.1071 calculate D2E/DX2 analytically ! ! R10 R(3,11) 1.5545 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.0782 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.1061 calculate D2E/DX2 analytically ! ! R13 R(7,17) 1.5587 calculate D2E/DX2 analytically ! ! R14 R(7,20) 1.444 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.1027 calculate D2E/DX2 analytically ! ! R16 R(11,13) 1.1045 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.5466 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.1027 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.1044 calculate D2E/DX2 analytically ! ! R20 R(17,18) 1.106 calculate D2E/DX2 analytically ! ! R21 R(17,19) 1.4441 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.4399 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.4399 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.099 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.0982 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 114.6544 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 119.0024 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 126.3433 calculate D2E/DX2 analytically ! ! A4 A(1,2,10) 112.2178 calculate D2E/DX2 analytically ! ! A5 A(1,2,14) 107.2802 calculate D2E/DX2 analytically ! ! A6 A(1,2,17) 108.932 calculate D2E/DX2 analytically ! ! A7 A(10,2,14) 111.7072 calculate D2E/DX2 analytically ! ! A8 A(10,2,17) 110.428 calculate D2E/DX2 analytically ! ! A9 A(14,2,17) 106.022 calculate D2E/DX2 analytically ! ! A10 A(4,3,7) 108.9451 calculate D2E/DX2 analytically ! ! A11 A(4,3,9) 112.2194 calculate D2E/DX2 analytically ! ! A12 A(4,3,11) 107.2677 calculate D2E/DX2 analytically ! ! A13 A(7,3,9) 110.4243 calculate D2E/DX2 analytically ! ! A14 A(7,3,11) 106.0229 calculate D2E/DX2 analytically ! ! A15 A(9,3,11) 111.708 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 114.6534 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 126.3406 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 119.0059 calculate D2E/DX2 analytically ! ! A19 A(3,7,8) 112.0375 calculate D2E/DX2 analytically ! ! A20 A(3,7,17) 109.6784 calculate D2E/DX2 analytically ! ! A21 A(3,7,20) 111.6833 calculate D2E/DX2 analytically ! ! A22 A(8,7,17) 114.2578 calculate D2E/DX2 analytically ! ! A23 A(8,7,20) 103.899 calculate D2E/DX2 analytically ! ! A24 A(17,7,20) 104.9545 calculate D2E/DX2 analytically ! ! A25 A(3,11,12) 110.3551 calculate D2E/DX2 analytically ! ! A26 A(3,11,13) 109.2313 calculate D2E/DX2 analytically ! ! A27 A(3,11,14) 109.8986 calculate D2E/DX2 analytically ! ! A28 A(12,11,13) 106.1845 calculate D2E/DX2 analytically ! ! A29 A(12,11,14) 110.8329 calculate D2E/DX2 analytically ! ! A30 A(13,11,14) 110.2677 calculate D2E/DX2 analytically ! ! A31 A(2,14,11) 109.9007 calculate D2E/DX2 analytically ! ! A32 A(2,14,15) 110.3464 calculate D2E/DX2 analytically ! ! A33 A(2,14,16) 109.2395 calculate D2E/DX2 analytically ! ! A34 A(11,14,15) 110.8291 calculate D2E/DX2 analytically ! ! A35 A(11,14,16) 110.2703 calculate D2E/DX2 analytically ! ! A36 A(15,14,16) 106.1843 calculate D2E/DX2 analytically ! ! A37 A(2,17,7) 109.6773 calculate D2E/DX2 analytically ! ! A38 A(2,17,18) 112.0541 calculate D2E/DX2 analytically ! ! A39 A(2,17,19) 111.6629 calculate D2E/DX2 analytically ! ! A40 A(7,17,18) 114.2515 calculate D2E/DX2 analytically ! ! A41 A(7,17,19) 104.9597 calculate D2E/DX2 analytically ! ! A42 A(18,17,19) 103.9033 calculate D2E/DX2 analytically ! ! A43 A(17,19,21) 108.8704 calculate D2E/DX2 analytically ! ! A44 A(7,20,21) 108.8693 calculate D2E/DX2 analytically ! ! A45 A(19,21,20) 106.278 calculate D2E/DX2 analytically ! ! A46 A(19,21,22) 109.7317 calculate D2E/DX2 analytically ! ! A47 A(19,21,23) 107.2991 calculate D2E/DX2 analytically ! ! A48 A(20,21,22) 109.7388 calculate D2E/DX2 analytically ! ! A49 A(20,21,23) 107.2996 calculate D2E/DX2 analytically ! ! A50 A(22,21,23) 116.0264 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,10) -179.2877 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,14) 57.655 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,17) -56.6936 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,10) 0.7079 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,14) -122.3494 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,17) 123.3021 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 0.0008 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) 179.9876 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -179.9944 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) -0.0077 calculate D2E/DX2 analytically ! ! D11 D(1,2,14,11) -54.7278 calculate D2E/DX2 analytically ! ! D12 D(1,2,14,15) -177.2463 calculate D2E/DX2 analytically ! ! D13 D(1,2,14,16) 66.3761 calculate D2E/DX2 analytically ! ! D14 D(10,2,14,11) -178.0996 calculate D2E/DX2 analytically ! ! D15 D(10,2,14,15) 59.3819 calculate D2E/DX2 analytically ! ! D16 D(10,2,14,16) -56.9957 calculate D2E/DX2 analytically ! ! D17 D(17,2,14,11) 61.5578 calculate D2E/DX2 analytically ! ! D18 D(17,2,14,15) -60.9608 calculate D2E/DX2 analytically ! ! D19 D(17,2,14,16) -177.3383 calculate D2E/DX2 analytically ! ! D20 D(1,2,17,7) 53.7876 calculate D2E/DX2 analytically ! ! D21 D(1,2,17,18) -178.222 calculate D2E/DX2 analytically ! ! D22 D(1,2,17,19) -62.1264 calculate D2E/DX2 analytically ! ! D23 D(10,2,17,7) 177.4524 calculate D2E/DX2 analytically ! ! D24 D(10,2,17,18) -54.5573 calculate D2E/DX2 analytically ! ! D25 D(10,2,17,19) 61.5384 calculate D2E/DX2 analytically ! ! D26 D(14,2,17,7) -61.3769 calculate D2E/DX2 analytically ! ! D27 D(14,2,17,18) 66.6134 calculate D2E/DX2 analytically ! ! D28 D(14,2,17,19) -177.291 calculate D2E/DX2 analytically ! ! D29 D(7,3,4,1) 56.6826 calculate D2E/DX2 analytically ! ! D30 D(7,3,4,6) -123.3052 calculate D2E/DX2 analytically ! ! D31 D(9,3,4,1) 179.2823 calculate D2E/DX2 analytically ! ! D32 D(9,3,4,6) -0.7055 calculate D2E/DX2 analytically ! ! D33 D(11,3,4,1) -57.667 calculate D2E/DX2 analytically ! ! D34 D(11,3,4,6) 122.3452 calculate D2E/DX2 analytically ! ! D35 D(4,3,7,8) 178.2666 calculate D2E/DX2 analytically ! ! D36 D(4,3,7,17) -53.7466 calculate D2E/DX2 analytically ! ! D37 D(4,3,7,20) 62.1739 calculate D2E/DX2 analytically ! ! D38 D(9,3,7,8) 54.5935 calculate D2E/DX2 analytically ! ! D39 D(9,3,7,17) -177.4197 calculate D2E/DX2 analytically ! ! D40 D(9,3,7,20) -61.4992 calculate D2E/DX2 analytically ! ! D41 D(11,3,7,8) -66.5766 calculate D2E/DX2 analytically ! ! D42 D(11,3,7,17) 61.4102 calculate D2E/DX2 analytically ! ! D43 D(11,3,7,20) 177.3307 calculate D2E/DX2 analytically ! ! D44 D(4,3,11,12) 177.3 calculate D2E/DX2 analytically ! ! D45 D(4,3,11,13) -66.322 calculate D2E/DX2 analytically ! ! D46 D(4,3,11,14) 54.7722 calculate D2E/DX2 analytically ! ! D47 D(7,3,11,12) 61.0048 calculate D2E/DX2 analytically ! ! D48 D(7,3,11,13) 177.3828 calculate D2E/DX2 analytically ! ! D49 D(7,3,11,14) -61.5229 calculate D2E/DX2 analytically ! ! D50 D(9,3,11,12) -59.3343 calculate D2E/DX2 analytically ! ! D51 D(9,3,11,13) 57.0438 calculate D2E/DX2 analytically ! ! D52 D(9,3,11,14) 178.138 calculate D2E/DX2 analytically ! ! D53 D(3,7,17,2) -0.0275 calculate D2E/DX2 analytically ! ! D54 D(3,7,17,18) -126.7877 calculate D2E/DX2 analytically ! ! D55 D(3,7,17,19) 120.0612 calculate D2E/DX2 analytically ! ! D56 D(8,7,17,2) 126.7161 calculate D2E/DX2 analytically ! ! D57 D(8,7,17,18) -0.044 calculate D2E/DX2 analytically ! ! D58 D(8,7,17,19) -113.1951 calculate D2E/DX2 analytically ! ! D59 D(20,7,17,2) -120.1381 calculate D2E/DX2 analytically ! ! D60 D(20,7,17,18) 113.1018 calculate D2E/DX2 analytically ! ! D61 D(20,7,17,19) -0.0493 calculate D2E/DX2 analytically ! ! D62 D(3,7,20,21) -103.8554 calculate D2E/DX2 analytically ! ! D63 D(8,7,20,21) 135.1902 calculate D2E/DX2 analytically ! ! D64 D(17,7,20,21) 14.9141 calculate D2E/DX2 analytically ! ! D65 D(3,11,14,2) -0.0289 calculate D2E/DX2 analytically ! ! D66 D(3,11,14,15) 122.2037 calculate D2E/DX2 analytically ! ! D67 D(3,11,14,16) -120.5116 calculate D2E/DX2 analytically ! ! D68 D(12,11,14,2) -122.2736 calculate D2E/DX2 analytically ! ! D69 D(12,11,14,15) -0.041 calculate D2E/DX2 analytically ! ! D70 D(12,11,14,16) 117.2437 calculate D2E/DX2 analytically ! ! D71 D(13,11,14,2) 120.4407 calculate D2E/DX2 analytically ! ! D72 D(13,11,14,15) -117.3267 calculate D2E/DX2 analytically ! ! D73 D(13,11,14,16) -0.042 calculate D2E/DX2 analytically ! ! D74 D(2,17,19,21) 103.9282 calculate D2E/DX2 analytically ! ! D75 D(7,17,19,21) -14.8324 calculate D2E/DX2 analytically ! ! D76 D(18,17,19,21) -135.1056 calculate D2E/DX2 analytically ! ! D77 D(17,19,21,20) 24.4008 calculate D2E/DX2 analytically ! ! D78 D(17,19,21,22) -94.1879 calculate D2E/DX2 analytically ! ! D79 D(17,19,21,23) 138.9457 calculate D2E/DX2 analytically ! ! D80 D(7,20,21,19) -24.4357 calculate D2E/DX2 analytically ! ! D81 D(7,20,21,22) 94.1484 calculate D2E/DX2 analytically ! ! D82 D(7,20,21,23) -138.9803 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 -0.178705 0.187421 -0.318765 2 6 0 1.167558 0.806503 -0.006218 3 6 0 -0.830542 2.477217 0.026395 4 6 0 -1.207651 1.047771 -0.301961 5 1 0 -0.232261 -0.868700 -0.529047 6 1 0 -2.241463 0.811285 -0.496354 7 6 0 0.240256 2.962204 -0.988918 8 1 0 0.531220 4.014923 -0.814118 9 1 0 -1.706622 3.154083 0.016828 10 1 0 1.988349 0.064444 -0.043415 11 6 0 -0.130411 2.462564 1.414200 12 1 0 0.210147 3.476414 1.682728 13 1 0 -0.861992 2.168617 2.187653 14 6 0 1.056208 1.470909 1.394690 15 1 0 1.998670 1.982060 1.652625 16 1 0 0.912145 0.686747 2.158967 17 6 0 1.435727 1.962241 -1.008745 18 1 0 2.423752 2.432084 -0.846266 19 8 0 1.498748 1.483512 -2.369712 20 8 0 -0.267680 2.962591 -2.340643 21 6 0 0.272047 1.826324 -3.041245 22 1 0 -0.431792 0.984436 -2.980884 23 1 0 0.536355 2.161858 -4.052979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514388 0.000000 3 C 2.405659 2.604756 0.000000 4 C 1.341349 2.405679 1.514379 0.000000 5 H 1.078182 2.244805 3.444069 2.162363 0.000000 6 H 2.162340 3.444079 2.244837 1.078184 2.619219 7 C 2.885144 2.544137 1.553280 2.496677 3.887232 8 H 3.924174 3.369212 2.219323 3.477063 4.951155 9 H 3.353840 3.711142 1.107139 2.187955 4.319086 10 H 2.187936 1.107128 3.711131 3.353833 2.457174 11 C 2.860380 2.538671 1.554478 2.471294 3.857966 12 H 3.869710 3.301152 2.196558 3.442012 4.895681 13 H 3.267132 3.284433 2.183406 2.752081 4.123386 14 C 2.471493 1.554471 2.538644 2.860547 3.291609 15 H 3.442103 2.196462 3.300644 3.869599 4.226533 16 H 2.752896 2.183484 3.284906 3.268033 3.309758 17 C 2.496487 1.553289 2.544148 2.885004 3.320621 18 H 3.477003 2.219509 3.369570 3.924242 4.248554 19 O 2.949591 2.480752 3.486311 3.433666 3.452150 20 O 3.434746 3.486856 2.480981 2.950645 4.238151 21 C 3.209529 3.324659 3.324120 3.209256 3.718685 22 H 2.790370 3.382043 3.380993 2.789730 3.079842 23 H 4.284165 4.314125 4.313832 4.284027 4.710960 6 7 8 9 10 6 H 0.000000 7 C 3.320843 0.000000 8 H 4.248769 1.106089 0.000000 9 H 2.457257 2.199700 2.537608 0.000000 10 H 4.319055 3.513804 4.280595 4.816878 0.000000 11 C 3.291425 2.482339 2.795170 2.217045 3.516357 12 H 4.226311 2.720847 2.574358 2.559907 4.217003 13 H 3.308955 3.454755 3.789527 2.529234 4.186843 14 C 3.858210 2.927682 3.409759 3.516363 2.217020 15 H 4.895667 3.321213 3.517210 4.216475 2.560061 16 H 4.124498 3.941867 4.478961 4.187416 2.529024 17 C 3.887026 1.558675 2.251559 3.513780 2.199747 18 H 4.951127 2.251451 2.467406 4.280912 2.537689 19 O 4.236807 2.382629 3.124743 4.331371 2.768595 20 O 3.453308 1.444008 2.018891 2.768555 4.331995 21 C 3.718132 2.345907 3.133246 3.876840 3.877743 22 H 3.078599 2.886371 3.847871 3.913928 3.915634 23 H 4.710616 3.180676 3.731501 4.751714 4.752266 11 12 13 14 15 11 C 0.000000 12 H 1.102715 0.000000 13 H 1.104466 1.764870 0.000000 14 C 1.546552 2.195640 2.189766 0.000000 15 H 2.195613 2.330840 2.916238 1.102743 0.000000 16 H 2.189778 2.915793 2.311779 1.104438 1.764867 17 C 2.928100 3.322468 3.941962 2.482326 2.720329 18 H 3.410921 3.519444 4.479977 2.795697 2.574427 19 O 4.234464 4.696213 5.178033 3.790346 4.083830 20 O 3.790477 4.084097 4.635630 4.234443 4.695101 21 C 4.518601 5.004253 5.361397 4.518710 5.003788 22 H 4.646768 5.326473 5.319880 4.647198 5.326519 23 H 5.515890 5.893454 6.395381 5.515864 5.892759 16 17 18 19 20 16 H 0.000000 17 C 3.454768 0.000000 18 H 3.789800 1.106049 0.000000 19 O 4.635501 1.444085 2.018986 0.000000 20 O 5.178604 2.382487 3.123844 2.304080 0.000000 21 C 5.361955 2.345992 3.132844 1.439886 1.439879 22 H 5.320982 2.886704 3.847910 2.085568 2.085650 23 H 6.395736 3.180578 3.730723 2.054201 2.054201 21 22 23 21 C 0.000000 22 H 1.099003 0.000000 23 H 1.098202 1.863604 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.600876 0.671443 1.469386 2 6 0 -0.724161 1.302433 0.098247 3 6 0 -0.723736 -1.302323 0.099587 4 6 0 -0.600667 -0.669906 1.470078 5 1 0 -0.523173 1.310855 2.334020 6 1 0 -0.522647 -1.308363 2.335391 7 6 0 0.427792 -0.779556 -0.802287 8 1 0 0.404566 -1.234293 -1.810309 9 1 0 -0.706573 -2.408363 0.145806 10 1 0 -0.707434 2.408514 0.143381 11 6 0 -2.040213 -0.773773 -0.535965 12 1 0 -2.156672 -1.166733 -1.559684 13 1 0 -2.901424 -1.155954 0.040314 14 6 0 -2.040260 0.772779 -0.537149 15 1 0 -2.156018 1.164106 -1.561602 16 1 0 -2.901881 1.155824 0.037890 17 6 0 0.427806 0.779120 -0.802765 18 1 0 0.405362 1.233112 -1.811096 19 8 0 1.722494 1.152042 -0.283059 20 8 0 1.722882 -1.152038 -0.283482 21 6 0 2.325561 -0.000014 0.335283 22 1 0 2.106862 -0.000170 1.412306 23 1 0 3.388552 0.000220 0.059424 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0269919 1.1690011 1.0615776 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 388.0222580322 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\2\at3815minendopdtex2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114057323373 A.U. after 2 cycles NFock= 1 Conv=0.47D-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=2.32D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=2.86D-02 Max=1.27D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=4.56D-03 Max=4.57D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=6.36D-04 Max=4.17D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=9.84D-05 Max=6.76D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=1.52D-05 Max=8.39D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=2.41D-06 Max=1.33D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 34 RMS=3.29D-07 Max=1.83D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 2 RMS=3.89D-08 Max=2.51D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=5.18D-09 Max=4.65D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 66.90 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 -- -1.16109 -1.10574 -1.04414 -0.96525 -0.96062 Alpha occ. eigenvalues -- -0.95220 -0.85739 -0.80249 -0.77612 -0.76452 Alpha occ. eigenvalues -- -0.66413 -0.63923 -0.63775 -0.61714 -0.58689 Alpha occ. eigenvalues -- -0.55834 -0.53874 -0.51921 -0.51503 -0.50930 Alpha occ. eigenvalues -- -0.48821 -0.48547 -0.47211 -0.46958 -0.44222 Alpha occ. eigenvalues -- -0.41845 -0.41594 -0.38069 -0.37895 -0.35035 Alpha virt. eigenvalues -- 0.03701 0.06160 0.08178 0.11364 0.12285 Alpha virt. eigenvalues -- 0.12600 0.13296 0.13585 0.14172 0.14835 Alpha virt. eigenvalues -- 0.15500 0.16500 0.17155 0.19036 0.19121 Alpha virt. eigenvalues -- 0.19571 0.20030 0.20333 0.20882 0.20982 Alpha virt. eigenvalues -- 0.21280 0.22445 0.22495 0.22704 0.22743 Alpha virt. eigenvalues -- 0.23012 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.159046 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.122507 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.122533 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.159180 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.854594 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854591 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 H 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 3.899165 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.862648 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.858970 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.858973 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.271139 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.867851 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 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 C 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 H 0.858610 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.271151 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.867848 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.858618 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.899133 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862682 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.483841 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.483767 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 3.773278 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.884068 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.865807 Mulliken charges: 1 1 C -0.159046 2 C -0.122507 3 C -0.122533 4 C -0.159180 5 H 0.145406 6 H 0.145409 7 C 0.100835 8 H 0.137352 9 H 0.141030 10 H 0.141027 11 C -0.271139 12 H 0.132149 13 H 0.141390 14 C -0.271151 15 H 0.132152 16 H 0.141382 17 C 0.100867 18 H 0.137318 19 O -0.483841 20 O -0.483767 21 C 0.226722 22 H 0.115932 23 H 0.134193 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.013640 2 C 0.018520 3 C 0.018497 4 C -0.013772 7 C 0.238187 11 C 0.002400 14 C 0.002383 17 C 0.238184 19 O -0.483841 20 O -0.483767 21 C 0.476847 APT charges: 1 1 C -0.180053 2 C -0.121285 3 C -0.121348 4 C -0.180219 5 H 0.162877 6 H 0.162883 7 C 0.267646 8 H 0.093317 9 H 0.125634 10 H 0.125636 11 C -0.278373 12 H 0.128527 13 H 0.137285 14 C -0.278392 15 H 0.128522 16 H 0.137293 17 C 0.267545 18 H 0.093257 19 O -0.648296 20 O -0.648329 21 C 0.472344 22 H 0.044633 23 H 0.108872 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.017176 2 C 0.004351 3 C 0.004286 4 C -0.017336 7 C 0.360963 11 C -0.012561 14 C -0.012577 17 C 0.360802 19 O -0.648296 20 O -0.648329 21 C 0.625849 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.2771 Y= -0.0009 Z= -0.0406 Tot= 2.2774 N-N= 3.880222580322D+02 E-N=-6.996417408037D+02 KE=-3.767632595704D+01 Exact polarizability: 67.204 -0.002 75.388 4.156 -0.003 58.119 Approx polarizability: 46.585 -0.002 61.816 5.055 -0.004 43.058 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 --- -4.6145 -3.3344 -2.8115 -0.0031 0.0321 0.1842 Low frequencies --- 101.2445 184.8466 224.0946 Diagonal vibrational polarizability: 11.8242790 6.1739769 12.4225340 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 -- 101.2444 184.8466 224.0946 Red. masses -- 4.5761 2.5941 1.8993 Frc consts -- 0.0276 0.0522 0.0562 IR Inten -- 0.3350 7.2477 0.0617 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.12 -0.03 0.11 0.00 -0.04 0.02 0.08 -0.01 2 6 -0.07 0.03 -0.07 0.02 0.00 -0.04 -0.01 0.02 -0.03 3 6 0.07 0.03 0.07 0.02 0.00 -0.04 0.01 0.02 0.03 4 6 0.06 0.12 0.03 0.11 0.00 -0.04 -0.02 0.08 0.01 5 1 -0.11 0.17 -0.06 0.17 0.00 -0.05 0.05 0.10 -0.03 6 1 0.11 0.17 0.06 0.17 0.00 -0.05 -0.05 0.10 0.03 7 6 -0.03 0.05 -0.05 0.00 0.00 -0.07 0.01 -0.04 0.01 8 1 -0.18 0.11 -0.07 0.02 -0.02 -0.06 -0.01 -0.06 0.02 9 1 0.14 0.04 0.13 0.02 0.00 -0.04 -0.01 0.02 0.10 10 1 -0.14 0.04 -0.13 0.02 0.00 -0.04 0.01 0.02 -0.10 11 6 0.00 -0.08 0.11 -0.02 0.00 0.06 0.08 -0.01 -0.14 12 1 -0.09 -0.22 0.17 -0.09 0.00 0.06 0.35 0.17 -0.24 13 1 0.06 0.00 0.24 0.02 0.00 0.12 -0.01 -0.21 -0.41 14 6 0.00 -0.08 -0.11 -0.02 0.00 0.06 -0.08 -0.01 0.14 15 1 0.09 -0.22 -0.17 -0.09 0.00 0.06 -0.35 0.17 0.24 16 1 -0.06 0.00 -0.24 0.02 0.00 0.12 0.01 -0.21 0.41 17 6 0.03 0.05 0.05 0.00 0.00 -0.07 -0.01 -0.04 -0.01 18 1 0.18 0.11 0.07 0.02 0.02 -0.06 0.01 -0.06 -0.02 19 8 -0.03 -0.03 0.27 0.00 -0.02 -0.03 -0.04 -0.02 0.04 20 8 0.03 -0.03 -0.27 0.00 0.02 -0.03 0.04 -0.02 -0.04 21 6 0.00 -0.16 0.00 -0.21 0.00 0.22 0.00 -0.03 0.00 22 1 0.00 -0.40 0.00 -0.58 0.00 0.14 0.00 -0.08 0.00 23 1 0.00 -0.07 0.00 -0.11 0.00 0.60 0.00 0.01 0.00 4 5 6 A A A Frequencies -- 238.7766 317.5264 352.4802 Red. masses -- 4.0580 4.6101 2.7528 Frc consts -- 0.1363 0.2739 0.2015 IR Inten -- 13.6696 0.7899 1.9261 Atom AN X Y Z X Y Z X Y Z 1 6 -0.17 0.00 0.11 0.05 -0.06 -0.03 0.13 0.00 0.07 2 6 0.03 0.00 0.10 0.07 -0.04 -0.03 -0.03 0.00 0.09 3 6 0.03 0.00 0.10 -0.07 -0.04 0.03 -0.03 0.00 0.09 4 6 -0.17 0.00 0.11 -0.05 -0.06 0.03 0.13 0.00 0.07 5 1 -0.36 0.00 0.13 0.12 -0.04 -0.04 0.33 0.00 0.05 6 1 -0.36 0.00 0.13 -0.12 -0.04 0.04 0.33 0.00 0.06 7 6 0.00 0.00 0.05 0.05 -0.19 0.06 -0.08 -0.01 0.03 8 1 -0.13 0.01 0.04 0.03 -0.31 0.11 -0.12 0.00 0.03 9 1 0.04 0.00 0.11 -0.26 -0.04 0.02 -0.06 0.00 0.13 10 1 0.04 0.00 0.11 0.26 -0.04 -0.02 -0.06 0.00 0.13 11 6 0.07 0.00 -0.02 -0.04 0.15 0.04 0.09 0.00 -0.14 12 1 0.17 0.00 -0.03 -0.12 0.12 0.07 0.33 0.01 -0.18 13 1 0.02 0.00 -0.11 -0.05 0.26 0.10 -0.04 -0.01 -0.36 14 6 0.07 0.00 -0.02 0.04 0.15 -0.04 0.09 0.00 -0.14 15 1 0.17 0.00 -0.03 0.12 0.12 -0.07 0.33 -0.01 -0.18 16 1 0.02 0.00 -0.11 0.05 0.26 -0.11 -0.04 0.01 -0.36 17 6 0.00 0.00 0.05 -0.05 -0.19 -0.06 -0.08 0.01 0.03 18 1 -0.13 -0.01 0.04 -0.03 -0.31 -0.11 -0.12 0.00 0.03 19 8 0.11 -0.03 -0.21 -0.20 0.05 0.12 -0.08 0.00 -0.01 20 8 0.11 0.03 -0.21 0.20 0.05 -0.12 -0.08 0.00 -0.01 21 6 -0.07 0.00 0.04 0.00 0.11 0.00 -0.08 0.00 -0.02 22 1 -0.43 0.00 -0.04 0.00 -0.02 0.00 -0.07 0.00 -0.02 23 1 0.02 0.00 0.38 0.00 0.31 0.00 -0.09 0.00 -0.03 7 8 9 A A A Frequencies -- 375.9328 457.2762 527.6870 Red. masses -- 3.3034 4.1013 3.5179 Frc consts -- 0.2751 0.5053 0.5771 IR Inten -- 0.3356 3.0856 0.1489 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 -0.02 -0.04 -0.07 0.00 0.03 0.13 0.12 0.10 2 6 0.08 -0.03 -0.04 0.17 0.02 0.01 -0.08 0.06 0.13 3 6 -0.08 -0.03 0.04 0.17 -0.02 0.01 0.08 0.06 -0.13 4 6 -0.23 -0.02 0.04 -0.07 0.00 0.03 -0.13 0.12 -0.10 5 1 0.58 0.00 -0.09 -0.43 0.00 0.06 0.41 0.02 0.14 6 1 -0.58 0.00 0.09 -0.43 0.00 0.06 -0.41 0.02 -0.14 7 6 -0.07 0.06 0.04 -0.01 0.00 -0.15 0.11 -0.02 -0.07 8 1 -0.13 0.04 0.04 -0.01 -0.03 -0.13 0.23 0.04 -0.10 9 1 0.03 -0.03 0.03 0.27 -0.02 0.03 0.13 0.06 -0.05 10 1 -0.03 -0.03 -0.03 0.27 0.02 0.03 -0.13 0.06 0.05 11 6 -0.06 -0.11 -0.01 0.18 -0.01 0.07 0.00 -0.03 0.00 12 1 -0.05 -0.11 -0.01 0.12 0.00 0.07 -0.21 -0.08 0.05 13 1 -0.10 -0.08 -0.04 0.19 0.01 0.10 0.12 -0.03 0.20 14 6 0.06 -0.11 0.01 0.18 0.01 0.07 0.00 -0.03 0.00 15 1 0.05 -0.11 0.01 0.12 0.00 0.07 0.21 -0.08 -0.05 16 1 0.10 -0.07 0.04 0.19 -0.01 0.10 -0.12 -0.03 -0.20 17 6 0.07 0.06 -0.04 -0.01 0.00 -0.15 -0.11 -0.02 0.07 18 1 0.13 0.04 -0.04 -0.01 0.03 -0.13 -0.23 0.04 0.10 19 8 0.05 0.08 0.05 -0.15 0.04 0.06 -0.10 -0.09 -0.04 20 8 -0.05 0.08 -0.05 -0.15 -0.04 0.06 0.10 -0.09 0.04 21 6 0.00 0.03 0.00 -0.12 0.00 -0.06 0.00 -0.02 0.00 22 1 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 -0.02 0.00 23 1 0.00 -0.03 0.00 -0.15 0.00 -0.18 0.00 0.13 0.00 10 11 12 A A A Frequencies -- 589.2052 621.6313 689.9414 Red. masses -- 4.2537 6.6805 6.7944 Frc consts -- 0.8701 1.5210 1.9056 IR Inten -- 0.1712 2.2271 0.1020 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.14 -0.14 -0.02 0.01 -0.24 0.00 0.00 0.00 2 6 -0.15 0.01 -0.09 -0.01 0.36 0.00 -0.01 -0.03 -0.01 3 6 0.15 0.02 0.09 -0.01 -0.36 0.00 -0.01 0.03 -0.01 4 6 -0.08 -0.14 0.14 -0.02 -0.01 -0.24 0.00 0.00 0.00 5 1 0.36 -0.06 -0.21 0.05 -0.19 -0.08 0.08 0.01 -0.02 6 1 -0.36 -0.06 0.21 0.05 0.19 -0.08 0.08 -0.01 -0.02 7 6 0.05 0.09 0.04 -0.09 -0.05 0.19 0.13 -0.07 0.10 8 1 0.00 0.11 0.03 -0.09 0.19 0.07 -0.06 0.16 0.00 9 1 0.17 0.01 -0.08 -0.04 -0.34 0.01 -0.08 0.02 -0.02 10 1 -0.17 0.01 0.08 -0.04 0.34 0.01 -0.08 -0.02 -0.02 11 6 0.17 0.13 0.08 0.13 -0.04 0.07 -0.03 0.01 -0.01 12 1 0.24 0.06 0.10 0.02 0.06 0.05 -0.09 -0.03 0.01 13 1 0.21 0.06 0.11 0.08 0.09 0.08 0.01 0.02 0.06 14 6 -0.17 0.13 -0.08 0.13 0.04 0.07 -0.03 -0.01 -0.01 15 1 -0.24 0.06 -0.10 0.02 -0.06 0.05 -0.09 0.03 0.01 16 1 -0.21 0.06 -0.11 0.08 -0.09 0.08 0.01 -0.02 0.06 17 6 -0.05 0.09 -0.04 -0.09 0.05 0.19 0.13 0.07 0.10 18 1 0.00 0.11 -0.03 -0.09 -0.19 0.07 -0.06 -0.16 0.00 19 8 -0.01 -0.06 -0.03 -0.01 -0.01 -0.02 0.05 0.36 0.02 20 8 0.01 -0.06 0.03 -0.01 0.01 -0.02 0.05 -0.36 0.01 21 6 0.00 -0.07 0.00 -0.02 0.00 -0.01 -0.22 0.00 -0.20 22 1 0.00 -0.04 0.00 -0.02 0.00 -0.01 -0.59 0.00 -0.26 23 1 0.00 -0.01 0.00 -0.02 0.00 -0.01 -0.17 0.00 0.11 13 14 15 A A A Frequencies -- 753.8258 787.0336 834.8531 Red. masses -- 5.4733 1.2791 1.4773 Frc consts -- 1.8325 0.4668 0.6066 IR Inten -- 0.6033 21.4395 55.5436 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.06 -0.06 0.02 0.00 -0.03 -0.12 0.00 0.01 2 6 0.09 0.12 -0.02 -0.01 0.02 0.01 -0.02 0.01 0.01 3 6 -0.09 0.12 0.02 -0.01 -0.02 0.01 -0.02 -0.01 0.01 4 6 0.02 -0.06 0.06 0.02 0.00 -0.03 -0.12 0.00 0.01 5 1 -0.27 -0.07 -0.02 -0.16 -0.03 0.01 0.67 -0.01 -0.06 6 1 0.27 -0.07 0.02 -0.16 0.03 0.01 0.67 0.01 -0.06 7 6 0.05 0.20 0.19 0.01 -0.01 -0.03 0.02 0.00 -0.06 8 1 0.04 0.16 0.21 0.04 -0.03 -0.02 0.03 -0.07 -0.02 9 1 0.04 0.11 -0.15 0.00 -0.02 -0.01 0.06 -0.01 0.01 10 1 -0.04 0.11 0.15 0.00 0.01 -0.01 0.06 0.01 0.01 11 6 -0.14 -0.08 -0.04 -0.05 0.00 0.08 0.03 -0.01 0.04 12 1 -0.08 -0.06 -0.05 0.36 0.29 -0.11 0.08 0.09 0.00 13 1 -0.21 -0.04 -0.14 -0.17 -0.29 -0.35 0.00 -0.04 -0.04 14 6 0.14 -0.08 0.04 -0.05 0.00 0.08 0.03 0.01 0.04 15 1 0.08 -0.07 0.05 0.36 -0.29 -0.11 0.08 -0.09 0.00 16 1 0.21 -0.04 0.14 -0.17 0.29 -0.35 0.00 0.04 -0.04 17 6 -0.05 0.20 -0.19 0.01 0.01 -0.03 0.02 0.00 -0.06 18 1 -0.04 0.16 -0.21 0.04 0.03 -0.02 0.03 0.07 -0.02 19 8 -0.17 -0.12 -0.03 0.01 0.01 0.01 0.01 0.00 0.01 20 8 0.17 -0.12 0.03 0.01 -0.01 0.01 0.01 0.00 0.01 21 6 0.00 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 -0.04 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 23 1 0.00 0.32 0.00 0.01 0.00 0.01 0.01 0.00 0.02 16 17 18 A A A Frequencies -- 893.5709 912.3951 924.6766 Red. masses -- 2.9536 2.4795 3.2002 Frc consts -- 1.3895 1.2161 1.6122 IR Inten -- 31.0644 17.3507 12.7825 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 0.13 -0.02 0.00 -0.03 -0.01 -0.09 -0.08 2 6 -0.03 -0.03 0.03 0.07 -0.10 -0.07 -0.01 0.26 0.02 3 6 0.03 -0.03 -0.03 0.07 0.10 -0.07 0.01 0.26 -0.02 4 6 -0.02 0.03 -0.13 -0.02 0.00 -0.03 0.01 -0.09 0.08 5 1 -0.07 -0.12 0.24 0.13 0.10 -0.12 0.01 -0.21 0.03 6 1 0.07 -0.12 -0.24 0.13 -0.09 -0.12 -0.01 -0.21 -0.03 7 6 -0.03 0.03 0.21 -0.01 0.13 0.15 0.01 -0.10 -0.02 8 1 -0.06 -0.24 0.29 -0.11 0.39 0.00 0.01 -0.41 0.11 9 1 0.00 -0.05 -0.04 0.27 0.09 -0.25 -0.04 0.22 -0.03 10 1 0.00 -0.05 0.04 0.27 -0.09 -0.25 0.04 0.22 0.03 11 6 0.09 0.01 -0.02 0.01 0.01 0.03 0.00 -0.06 -0.03 12 1 -0.13 -0.01 0.02 0.08 0.15 -0.05 -0.08 -0.16 0.02 13 1 0.25 -0.04 0.22 0.08 -0.21 -0.03 0.12 -0.18 0.08 14 6 -0.09 0.01 0.02 0.01 0.00 0.03 0.00 -0.06 0.03 15 1 0.13 -0.01 -0.02 0.08 -0.15 -0.05 0.08 -0.16 -0.02 16 1 -0.25 -0.04 -0.22 0.08 0.21 -0.03 -0.12 -0.18 -0.08 17 6 0.03 0.03 -0.21 -0.01 -0.13 0.15 -0.01 -0.10 0.02 18 1 0.06 -0.24 -0.29 -0.11 -0.39 0.00 -0.01 -0.41 -0.11 19 8 0.02 0.05 0.02 -0.06 -0.02 -0.03 0.04 0.04 0.02 20 8 -0.02 0.05 -0.02 -0.06 0.02 -0.03 -0.04 0.04 -0.02 21 6 0.00 -0.11 0.00 -0.02 0.00 0.01 0.00 -0.01 0.00 22 1 0.00 0.03 0.00 -0.01 0.00 0.00 0.00 0.05 0.00 23 1 0.00 -0.32 0.00 -0.05 0.00 -0.07 0.00 -0.28 0.00 19 20 21 A A A Frequencies -- 954.6511 965.6849 966.1847 Red. masses -- 1.5861 2.2647 1.8356 Frc consts -- 0.8517 1.2443 1.0096 IR Inten -- 5.6119 1.0014 0.4342 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.00 0.07 0.00 0.00 0.02 0.10 -0.01 0.08 2 6 0.00 0.02 -0.01 0.06 0.08 0.04 0.03 0.04 -0.02 3 6 0.00 0.02 0.01 0.06 -0.08 0.04 -0.03 0.04 0.02 4 6 0.12 0.00 -0.07 0.00 0.00 0.02 -0.10 -0.01 -0.08 5 1 0.57 -0.10 0.07 0.06 -0.09 0.09 -0.33 -0.19 0.24 6 1 -0.57 -0.10 -0.07 0.06 0.08 0.09 0.33 -0.19 -0.24 7 6 0.00 0.00 0.02 -0.03 0.06 -0.03 -0.01 -0.01 -0.01 8 1 0.02 -0.06 0.05 -0.05 0.11 -0.05 -0.09 -0.01 0.00 9 1 -0.02 0.01 -0.01 0.54 -0.06 0.13 -0.01 0.03 0.00 10 1 0.02 0.01 0.01 0.54 0.06 0.13 0.01 0.03 0.00 11 6 -0.03 0.00 0.07 -0.11 -0.14 -0.06 0.04 0.00 0.12 12 1 0.26 -0.03 0.02 -0.07 -0.18 -0.02 0.41 -0.11 0.08 13 1 -0.16 -0.01 -0.17 -0.08 -0.11 -0.04 -0.11 -0.04 -0.16 14 6 0.03 0.00 -0.07 -0.11 0.14 -0.06 -0.03 0.00 -0.12 15 1 -0.26 -0.03 -0.02 -0.08 0.18 -0.02 -0.41 -0.11 -0.08 16 1 0.16 -0.01 0.17 -0.08 0.11 -0.04 0.11 -0.04 0.16 17 6 0.00 0.00 -0.02 -0.03 -0.06 -0.03 0.01 -0.01 0.01 18 1 -0.02 -0.06 -0.05 -0.05 -0.11 -0.05 0.09 -0.01 0.00 19 8 -0.01 0.01 0.00 0.01 0.03 0.02 0.01 -0.03 0.01 20 8 0.01 0.01 0.00 0.01 -0.03 0.02 -0.01 -0.03 -0.01 21 6 0.00 -0.03 0.00 0.05 0.00 -0.02 0.00 0.07 0.00 22 1 0.00 0.03 0.00 -0.14 0.00 -0.04 0.00 -0.07 0.00 23 1 0.00 -0.06 0.00 0.09 0.00 0.22 0.00 0.19 0.00 22 23 24 A A A Frequencies -- 988.5448 1000.1573 1034.7513 Red. masses -- 1.8840 1.7089 2.0048 Frc consts -- 1.0847 1.0072 1.2647 IR Inten -- 42.0786 14.3341 3.5351 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.01 -0.02 0.01 0.00 0.00 0.01 0.02 0.15 2 6 0.00 -0.02 0.00 -0.04 -0.01 -0.01 -0.02 0.11 -0.07 3 6 0.00 -0.02 0.00 -0.04 0.01 -0.01 -0.02 -0.11 -0.07 4 6 -0.05 0.01 0.02 0.01 0.00 0.00 0.01 -0.02 0.15 5 1 -0.19 0.06 -0.04 -0.05 0.03 -0.02 0.00 0.13 0.07 6 1 0.19 0.07 0.04 -0.05 -0.03 -0.02 0.00 -0.13 0.07 7 6 0.07 0.01 -0.03 -0.05 0.05 -0.02 0.00 0.02 -0.04 8 1 0.35 -0.05 -0.01 -0.04 0.02 -0.01 0.14 0.40 -0.22 9 1 0.04 -0.02 -0.03 -0.08 0.01 -0.10 -0.13 -0.10 -0.29 10 1 -0.04 -0.02 0.03 -0.08 -0.01 -0.10 -0.13 0.10 -0.29 11 6 -0.04 0.00 0.05 0.05 0.04 0.02 0.00 0.02 -0.01 12 1 0.16 0.02 0.01 0.03 0.04 0.01 -0.16 0.23 -0.08 13 1 -0.17 0.05 -0.14 0.00 0.09 0.00 0.01 -0.03 -0.03 14 6 0.04 0.00 -0.05 0.05 -0.04 0.02 0.00 -0.02 -0.01 15 1 -0.16 0.02 -0.01 0.03 -0.04 0.01 -0.16 -0.23 -0.08 16 1 0.17 0.05 0.14 0.00 -0.09 0.00 0.01 0.03 -0.03 17 6 -0.07 0.01 0.03 -0.05 -0.05 -0.02 0.00 -0.02 -0.04 18 1 -0.35 -0.05 0.01 -0.04 -0.02 -0.01 0.14 -0.40 -0.22 19 8 -0.03 0.08 -0.01 -0.01 0.01 0.04 0.01 0.02 -0.01 20 8 0.03 0.08 0.01 -0.01 -0.01 0.04 0.01 -0.02 -0.01 21 6 0.00 -0.18 0.00 0.16 0.00 -0.10 0.01 0.00 0.04 22 1 0.00 0.23 0.00 -0.53 0.00 -0.18 0.10 0.00 0.04 23 1 0.00 -0.61 0.00 0.30 0.00 0.68 -0.01 0.00 -0.06 25 26 27 A A A Frequencies -- 1049.7963 1061.9720 1067.8535 Red. masses -- 2.2848 1.6439 1.3023 Frc consts -- 1.4836 1.0923 0.8750 IR Inten -- 2.2189 2.8692 4.5838 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.05 0.01 0.00 0.01 0.01 -0.01 0.01 2 6 0.06 0.02 -0.04 -0.09 -0.01 0.00 -0.05 0.01 -0.01 3 6 0.06 -0.02 -0.04 0.09 -0.01 0.00 0.05 0.01 0.01 4 6 0.00 0.00 0.05 -0.01 0.00 0.00 -0.01 -0.01 -0.01 5 1 0.04 0.09 -0.02 -0.05 0.02 -0.01 -0.02 -0.06 0.05 6 1 0.04 -0.09 -0.02 0.05 0.02 0.01 0.02 -0.06 -0.05 7 6 0.03 -0.09 0.06 0.06 -0.02 0.04 -0.05 -0.01 0.00 8 1 0.28 -0.25 0.12 0.00 -0.24 0.12 -0.25 0.03 -0.01 9 1 -0.03 -0.02 0.04 0.44 0.00 -0.04 0.29 0.01 0.06 10 1 -0.03 0.02 0.04 -0.44 0.00 0.04 -0.29 0.01 -0.06 11 6 -0.03 -0.03 -0.03 -0.09 0.02 0.00 -0.04 0.01 -0.01 12 1 -0.16 0.20 -0.10 -0.02 0.18 -0.06 -0.04 0.10 -0.04 13 1 0.16 -0.30 0.06 -0.16 0.07 -0.10 -0.04 0.02 -0.03 14 6 -0.03 0.03 -0.03 0.09 0.02 0.00 0.04 0.01 0.01 15 1 -0.16 -0.20 -0.10 0.02 0.18 0.06 0.04 0.10 0.04 16 1 0.16 0.30 0.06 0.16 0.07 0.10 0.04 0.02 0.03 17 6 0.03 0.09 0.06 -0.06 -0.02 -0.04 0.05 -0.01 0.00 18 1 0.28 0.25 0.12 0.00 -0.24 -0.12 0.25 0.03 0.01 19 8 -0.01 -0.10 0.03 0.06 0.00 0.01 -0.03 -0.04 0.02 20 8 -0.01 0.10 0.03 -0.06 0.00 -0.01 0.03 -0.04 -0.02 21 6 -0.08 0.00 -0.18 0.00 0.04 0.00 0.00 0.07 0.00 22 1 -0.35 0.00 -0.18 0.00 -0.45 0.00 0.00 0.68 0.00 23 1 0.00 0.00 0.12 0.00 0.19 0.00 0.00 -0.41 0.00 28 29 30 A A A Frequencies -- 1081.6725 1086.5491 1108.8536 Red. masses -- 2.9808 1.5282 1.5163 Frc consts -- 2.0549 1.0630 1.0984 IR Inten -- 14.1918 14.3281 40.3849 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.01 0.00 0.01 0.00 -0.02 -0.01 -0.03 2 6 -0.03 0.01 -0.02 -0.02 0.02 0.02 0.07 -0.01 0.03 3 6 0.03 0.01 0.02 -0.02 -0.02 0.02 0.07 0.01 0.03 4 6 -0.01 -0.01 -0.01 0.00 -0.01 0.00 -0.02 0.01 -0.03 5 1 -0.02 -0.12 0.09 0.01 -0.12 0.09 0.08 -0.22 0.12 6 1 0.02 -0.12 -0.09 0.01 0.12 0.09 0.08 0.22 0.12 7 6 -0.19 0.01 -0.10 0.09 0.04 0.01 0.05 -0.05 -0.01 8 1 -0.06 -0.25 0.05 0.24 0.16 -0.06 -0.04 0.38 -0.20 9 1 0.29 0.01 0.22 0.01 -0.02 -0.19 -0.30 0.02 0.30 10 1 -0.29 0.01 -0.23 0.01 0.02 -0.19 -0.30 -0.02 0.30 11 6 0.00 0.02 -0.01 -0.02 0.02 0.02 -0.04 0.04 -0.02 12 1 -0.04 0.08 -0.03 0.20 -0.29 0.11 0.00 -0.01 0.00 13 1 0.02 0.01 0.02 -0.24 0.32 -0.11 0.08 -0.14 0.04 14 6 0.00 0.02 0.01 -0.02 -0.02 0.02 -0.04 -0.04 -0.02 15 1 0.05 0.08 0.03 0.20 0.29 0.11 0.00 0.01 0.00 16 1 -0.03 0.01 -0.02 -0.24 -0.32 -0.11 0.08 0.14 0.04 17 6 0.19 0.01 0.10 0.09 -0.04 0.01 0.05 0.05 -0.01 18 1 0.06 -0.25 -0.05 0.24 -0.16 -0.06 -0.04 -0.38 -0.20 19 8 -0.09 0.06 -0.08 -0.02 -0.06 0.01 -0.05 -0.01 -0.01 20 8 0.09 0.06 0.08 -0.02 0.06 0.01 -0.05 0.01 -0.01 21 6 0.00 -0.19 0.00 -0.07 0.00 -0.09 0.07 0.00 0.02 22 1 0.00 -0.18 0.00 -0.15 0.00 -0.08 -0.06 0.00 0.00 23 1 0.00 0.57 0.00 -0.06 0.00 -0.05 0.07 0.00 0.12 31 32 33 A A A Frequencies -- 1115.2393 1115.5796 1144.4296 Red. masses -- 1.3588 1.3123 1.1290 Frc consts -- 0.9957 0.9622 0.8712 IR Inten -- 0.6811 0.9060 0.3432 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.01 0.00 0.02 -0.03 0.00 0.02 -0.01 2 6 -0.05 -0.03 -0.04 0.01 0.00 0.06 0.01 -0.01 0.03 3 6 -0.05 0.02 -0.04 -0.01 -0.01 -0.05 -0.01 -0.01 -0.03 4 6 0.00 0.01 0.01 0.00 0.02 0.03 0.00 0.02 0.01 5 1 -0.05 0.36 -0.27 -0.02 0.15 -0.11 -0.01 0.17 -0.12 6 1 -0.05 -0.34 -0.26 0.02 0.18 0.14 0.01 0.17 0.12 7 6 -0.01 -0.04 0.01 -0.04 0.00 0.01 -0.04 0.00 -0.01 8 1 0.16 0.25 -0.12 -0.04 -0.10 0.04 -0.04 -0.19 0.07 9 1 0.00 0.03 0.37 -0.04 -0.02 -0.39 0.11 -0.02 -0.42 10 1 0.00 -0.03 0.41 0.04 -0.02 0.35 -0.11 -0.02 0.42 11 6 0.04 -0.08 0.04 -0.01 0.00 0.08 0.03 0.00 -0.03 12 1 0.09 -0.09 0.03 0.00 0.33 -0.07 0.12 -0.32 0.08 13 1 -0.06 0.05 -0.03 0.12 -0.41 -0.01 -0.10 0.27 -0.04 14 6 0.04 0.08 0.03 0.01 -0.01 -0.09 -0.03 0.00 0.03 15 1 0.09 0.12 0.04 -0.01 0.32 0.06 -0.12 -0.32 -0.08 16 1 -0.08 -0.09 -0.03 -0.11 -0.40 0.01 0.10 0.27 0.04 17 6 -0.01 0.04 0.00 0.04 -0.01 -0.01 0.03 0.00 0.01 18 1 0.16 -0.26 -0.13 0.02 -0.07 -0.03 0.04 -0.19 -0.07 19 8 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 20 8 0.00 0.01 0.00 0.01 -0.01 0.00 0.01 -0.01 0.00 21 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 22 1 -0.02 0.00 -0.01 0.00 0.06 0.00 0.00 0.10 0.00 23 1 0.01 0.00 0.02 0.00 0.06 0.00 0.00 0.05 0.00 34 35 36 A A A Frequencies -- 1145.3501 1156.0313 1183.9766 Red. masses -- 4.0615 1.7019 1.4842 Frc consts -- 3.1391 1.3401 1.2258 IR Inten -- 155.2585 6.2534 2.2980 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.04 -0.02 0.02 0.01 0.00 0.00 0.00 2 6 0.03 -0.04 0.02 0.12 0.02 0.00 0.05 0.03 0.01 3 6 0.03 0.04 0.02 0.12 -0.02 0.00 0.05 -0.03 0.01 4 6 -0.01 0.02 -0.04 -0.02 -0.02 0.01 0.00 0.00 0.00 5 1 0.03 -0.23 0.12 0.08 0.31 -0.22 0.01 0.20 -0.15 6 1 0.03 0.23 0.12 0.08 -0.31 -0.22 0.01 -0.20 -0.15 7 6 -0.18 0.08 -0.05 -0.08 -0.06 0.01 0.02 -0.02 0.01 8 1 0.15 0.36 -0.16 -0.09 -0.03 -0.01 -0.08 -0.03 0.02 9 1 -0.01 0.05 0.29 -0.19 -0.04 -0.24 0.30 0.00 0.24 10 1 -0.01 -0.05 0.29 -0.19 0.04 -0.24 0.30 0.00 0.24 11 6 0.00 0.09 -0.01 -0.06 0.04 0.00 -0.04 0.13 -0.01 12 1 -0.03 0.11 -0.02 0.27 -0.35 0.10 -0.15 0.26 -0.06 13 1 0.07 -0.02 0.03 -0.04 -0.02 -0.03 -0.21 0.34 -0.11 14 6 0.00 -0.09 -0.01 -0.06 -0.04 0.00 -0.04 -0.13 -0.01 15 1 -0.03 -0.11 -0.02 0.27 0.35 0.10 -0.15 -0.26 -0.06 16 1 0.07 0.02 0.03 -0.04 0.02 -0.03 -0.21 -0.34 -0.11 17 6 -0.18 -0.08 -0.05 -0.08 0.06 0.01 0.02 0.02 0.01 18 1 0.15 -0.36 -0.16 -0.09 0.03 -0.01 -0.08 0.03 0.02 19 8 0.18 -0.03 0.09 0.02 0.01 0.01 -0.02 0.00 0.00 20 8 0.18 0.03 0.09 0.02 -0.01 0.01 -0.02 0.00 0.00 21 6 -0.19 0.00 -0.12 0.01 0.00 0.01 0.01 0.00 0.00 22 1 0.13 0.00 -0.03 0.06 0.00 0.02 -0.03 0.00 0.00 23 1 -0.13 0.00 -0.13 0.03 0.00 0.05 0.01 0.00 0.00 37 38 39 A A A Frequencies -- 1194.9247 1214.1347 1216.4002 Red. masses -- 1.8938 1.6063 1.6128 Frc consts -- 1.5932 1.3952 1.4060 IR Inten -- 0.7895 9.8826 0.6439 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 -0.01 0.00 -0.01 0.01 -0.01 0.01 -0.04 2 6 0.16 -0.01 0.01 0.02 -0.03 -0.06 0.02 0.03 0.05 3 6 -0.16 -0.01 -0.01 0.02 0.03 -0.06 -0.02 0.03 -0.05 4 6 0.03 -0.01 0.01 0.00 0.01 0.01 0.01 0.01 0.04 5 1 0.04 0.00 -0.01 0.05 -0.24 0.18 0.00 -0.06 0.03 6 1 -0.04 0.00 0.01 0.04 0.24 0.18 0.00 -0.05 -0.02 7 6 0.02 0.03 -0.02 -0.08 -0.05 0.04 -0.06 -0.10 0.08 8 1 0.32 -0.17 0.06 0.57 -0.08 0.02 0.12 0.50 -0.21 9 1 0.50 0.01 0.18 0.16 0.03 0.04 0.31 0.02 -0.09 10 1 -0.50 0.01 -0.18 0.16 -0.03 0.04 -0.31 0.02 0.09 11 6 0.08 0.00 0.03 0.00 0.02 0.01 0.01 0.01 0.01 12 1 -0.08 0.11 -0.01 0.09 -0.03 0.01 0.06 -0.06 0.02 13 1 0.08 -0.02 0.05 -0.05 0.10 -0.01 -0.01 0.03 -0.02 14 6 -0.08 0.00 -0.03 0.00 -0.02 0.01 -0.01 0.01 -0.01 15 1 0.08 0.11 0.01 0.09 0.03 0.01 -0.06 -0.06 -0.02 16 1 -0.08 -0.02 -0.05 -0.05 -0.10 -0.01 0.01 0.03 0.02 17 6 -0.02 0.03 0.02 -0.09 0.05 0.04 0.06 -0.10 -0.08 18 1 -0.32 -0.17 -0.06 0.57 0.08 0.02 -0.11 0.51 0.21 19 8 0.01 -0.03 0.03 -0.03 0.05 -0.04 -0.01 0.03 -0.01 20 8 -0.01 -0.03 -0.03 -0.03 -0.05 -0.04 0.01 0.03 0.01 21 6 0.00 0.04 0.00 0.06 0.00 0.05 0.00 -0.01 0.00 22 1 0.00 0.14 0.00 0.05 0.00 0.03 0.00 -0.28 0.00 23 1 0.00 0.00 0.00 0.04 0.00 0.05 0.00 -0.10 0.00 40 41 42 A A A Frequencies -- 1232.2213 1234.3169 1265.9988 Red. masses -- 1.6108 1.8914 1.4282 Frc consts -- 1.4410 1.6978 1.3487 IR Inten -- 3.6803 3.3370 0.0050 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.03 0.00 0.00 -0.02 0.00 -0.05 0.02 2 6 -0.07 0.00 0.07 0.01 0.05 0.06 0.00 0.01 0.12 3 6 0.07 0.00 -0.07 0.01 -0.05 0.06 0.00 0.01 -0.12 4 6 -0.01 0.00 0.03 0.00 0.00 -0.01 0.00 -0.05 -0.02 5 1 -0.02 0.02 -0.04 -0.02 0.22 -0.17 -0.03 0.34 -0.27 6 1 0.02 0.03 0.04 -0.02 -0.22 -0.17 0.03 0.34 0.27 7 6 -0.08 0.00 0.05 0.02 0.16 -0.01 0.00 0.01 0.02 8 1 0.50 -0.05 0.03 0.42 -0.17 0.11 -0.26 -0.04 0.04 9 1 -0.16 0.01 0.23 -0.21 -0.03 0.22 0.00 0.03 0.39 10 1 0.17 0.00 -0.23 -0.21 0.03 0.21 0.01 0.02 -0.39 11 6 -0.03 0.00 0.00 -0.02 0.05 -0.02 0.02 0.01 0.03 12 1 0.12 -0.04 0.00 0.03 -0.06 0.01 0.02 -0.08 0.05 13 1 -0.04 0.05 -0.01 0.15 -0.17 0.10 -0.07 -0.01 -0.12 14 6 0.03 0.00 0.00 -0.02 -0.05 -0.02 -0.02 0.01 -0.03 15 1 -0.12 -0.04 0.00 0.03 0.06 0.01 -0.01 -0.08 -0.05 16 1 0.04 0.05 0.01 0.15 0.18 0.10 0.08 -0.01 0.13 17 6 0.08 0.01 -0.05 0.02 -0.16 -0.01 0.00 0.01 -0.02 18 1 -0.51 -0.05 -0.03 0.41 0.17 0.10 0.26 -0.04 -0.04 19 8 0.04 -0.03 0.05 -0.02 0.03 -0.03 -0.02 0.01 -0.02 20 8 -0.04 -0.03 -0.05 -0.02 -0.03 -0.03 0.02 0.01 0.02 21 6 0.00 0.03 0.00 0.00 0.00 0.03 0.00 0.01 0.00 22 1 0.00 0.36 0.00 -0.07 0.00 0.00 0.00 -0.20 0.00 23 1 0.00 0.31 0.00 -0.04 0.00 -0.13 0.00 -0.18 0.00 43 44 45 A A A Frequencies -- 1269.8487 1284.4778 1290.6517 Red. masses -- 1.6491 1.1252 1.1235 Frc consts -- 1.5668 1.0938 1.1026 IR Inten -- 9.3038 19.2314 3.6857 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.02 0.00 0.02 -0.02 0.00 0.00 0.01 2 6 0.10 -0.01 -0.06 -0.02 -0.01 0.00 0.00 0.00 -0.02 3 6 0.10 0.01 -0.07 0.02 -0.01 0.00 0.00 0.00 -0.02 4 6 -0.01 0.00 0.02 0.00 0.02 0.02 0.00 0.00 0.01 5 1 0.05 -0.09 0.08 0.00 -0.10 0.07 0.01 -0.03 0.03 6 1 0.05 0.10 0.08 0.00 -0.10 -0.07 0.01 0.03 0.03 7 6 -0.02 0.07 0.02 0.01 -0.01 0.01 -0.02 -0.01 0.00 8 1 -0.10 -0.14 0.10 -0.01 0.01 0.00 -0.06 0.01 -0.01 9 1 -0.43 0.01 0.14 -0.01 -0.01 -0.02 0.02 0.00 0.03 10 1 -0.43 -0.01 0.14 0.01 -0.01 0.02 0.02 0.00 0.03 11 6 0.00 -0.09 0.02 0.04 0.03 0.02 0.01 0.01 0.01 12 1 -0.08 0.17 -0.06 -0.42 -0.16 0.14 -0.05 -0.09 0.05 13 1 -0.25 0.30 -0.13 -0.18 -0.17 -0.42 -0.02 -0.07 -0.08 14 6 0.00 0.09 0.02 -0.04 0.03 -0.02 0.01 -0.01 0.01 15 1 -0.09 -0.17 -0.06 0.42 -0.16 -0.14 -0.05 0.09 0.05 16 1 -0.25 -0.30 -0.13 0.18 -0.17 0.42 -0.02 0.07 -0.08 17 6 -0.02 -0.07 0.02 -0.01 -0.01 -0.01 -0.02 0.01 0.00 18 1 -0.10 0.14 0.10 0.01 0.01 0.00 -0.06 -0.01 -0.01 19 8 0.00 0.01 0.00 0.01 0.00 0.01 0.01 -0.01 0.01 20 8 0.00 -0.01 0.00 -0.01 0.00 -0.01 0.01 0.01 0.01 21 6 -0.01 0.00 0.00 0.00 -0.03 0.00 0.06 0.00 0.05 22 1 -0.02 0.00 0.00 0.00 0.14 0.00 -0.70 0.00 -0.10 23 1 -0.02 0.00 -0.04 0.00 0.15 0.00 -0.12 0.00 -0.65 46 47 48 A A A Frequencies -- 1293.3275 1293.8452 1296.3004 Red. masses -- 1.6084 1.1333 1.6155 Frc consts -- 1.5851 1.1178 1.5994 IR Inten -- 6.4015 22.8646 0.2517 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.05 -0.08 0.00 0.00 -0.01 0.01 -0.03 0.07 2 6 -0.02 -0.02 0.04 0.00 -0.01 0.03 -0.01 0.00 -0.07 3 6 0.02 -0.02 -0.04 0.00 0.01 0.03 0.01 0.00 0.07 4 6 0.00 0.05 0.08 0.00 0.00 -0.01 -0.01 -0.03 -0.07 5 1 0.01 -0.26 0.17 -0.01 0.03 -0.03 -0.01 0.15 -0.08 6 1 -0.01 -0.26 -0.17 -0.01 -0.03 -0.03 0.01 0.15 0.08 7 6 -0.06 0.04 -0.02 -0.01 -0.01 -0.01 -0.06 0.02 -0.02 8 1 0.07 -0.15 0.07 0.02 0.05 -0.03 0.29 -0.04 0.01 9 1 -0.14 -0.02 0.00 0.00 0.00 -0.08 0.04 -0.01 -0.04 10 1 0.14 -0.02 0.00 0.00 0.00 -0.08 -0.04 -0.01 0.04 11 6 0.03 -0.04 0.02 -0.04 -0.04 -0.02 -0.04 0.07 -0.03 12 1 -0.07 0.14 -0.04 0.34 0.28 -0.17 -0.05 -0.28 0.11 13 1 -0.12 0.19 -0.06 0.13 0.25 0.39 0.13 -0.34 -0.04 14 6 -0.04 -0.03 -0.02 -0.04 0.04 -0.02 0.04 0.07 0.03 15 1 0.08 0.13 0.04 0.33 -0.28 -0.17 0.05 -0.28 -0.11 16 1 0.12 0.18 0.08 0.12 -0.26 0.39 -0.13 -0.34 0.05 17 6 0.06 0.04 0.02 -0.01 0.01 -0.01 0.06 0.02 0.02 18 1 -0.07 -0.15 -0.07 0.03 -0.04 -0.03 -0.29 -0.04 -0.01 19 8 -0.04 -0.02 -0.01 0.01 0.00 0.00 -0.02 -0.02 0.00 20 8 0.04 -0.02 0.01 0.00 0.00 0.00 0.02 -0.02 0.00 21 6 0.00 0.11 0.00 0.02 0.00 0.01 0.00 0.09 0.00 22 1 -0.01 -0.47 0.00 -0.17 0.01 -0.03 0.00 -0.34 0.00 23 1 0.00 -0.52 -0.01 -0.03 0.01 -0.16 0.00 -0.38 0.00 49 50 51 A A A Frequencies -- 1312.0524 1332.4931 1746.1075 Red. masses -- 1.7604 1.7879 8.3657 Frc consts -- 1.7855 1.8703 15.0278 IR Inten -- 19.8502 16.7185 0.0081 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.06 0.01 -0.05 0.10 0.00 0.57 -0.05 2 6 0.03 -0.05 0.14 -0.02 0.06 -0.08 0.00 -0.04 0.00 3 6 0.03 0.05 0.14 0.02 0.06 0.08 0.00 0.04 0.00 4 6 -0.01 0.00 -0.06 -0.01 -0.05 -0.10 0.00 -0.57 -0.05 5 1 0.00 0.11 -0.13 -0.02 0.26 -0.15 0.03 0.15 0.29 6 1 0.00 -0.11 -0.13 0.02 0.26 0.15 0.03 -0.15 0.29 7 6 -0.03 -0.04 -0.01 -0.04 -0.02 0.00 0.00 -0.01 0.00 8 1 0.27 0.12 -0.08 0.18 0.08 -0.04 0.01 0.01 -0.01 9 1 -0.08 0.02 -0.31 -0.08 0.03 -0.11 0.02 -0.01 0.24 10 1 -0.08 -0.02 -0.31 0.08 0.03 0.11 0.02 0.01 0.24 11 6 0.03 -0.06 -0.01 0.07 -0.07 0.02 0.00 -0.01 0.00 12 1 -0.39 0.16 -0.03 -0.27 0.33 -0.09 -0.01 0.01 0.00 13 1 -0.13 0.04 -0.18 -0.18 0.28 -0.10 0.00 0.01 0.00 14 6 0.03 0.06 -0.01 -0.07 -0.07 -0.02 0.00 0.01 0.00 15 1 -0.39 -0.16 -0.03 0.27 0.33 0.09 -0.01 -0.01 0.00 16 1 -0.13 -0.04 -0.18 0.18 0.28 0.10 0.00 -0.01 0.00 17 6 -0.03 0.04 -0.01 0.04 -0.02 0.00 0.00 0.01 0.00 18 1 0.27 -0.12 -0.08 -0.18 0.08 0.04 0.01 -0.01 -0.01 19 8 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.02 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 22 1 -0.07 0.00 -0.01 0.00 -0.04 0.00 0.01 0.00 0.00 23 1 0.00 0.00 -0.06 0.00 -0.03 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2660.6617 2666.6294 2688.6772 Red. masses -- 1.0897 1.0812 1.0921 Frc consts -- 4.5449 4.5300 4.6515 IR Inten -- 22.5972 0.1324 66.7891 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 -0.01 -0.02 0.00 -0.03 -0.06 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 11 6 0.00 0.00 0.00 0.02 0.00 -0.05 0.03 0.00 -0.06 12 1 0.00 0.00 0.00 0.08 0.19 0.46 0.08 0.19 0.46 13 1 0.00 0.00 0.00 -0.40 -0.18 0.24 -0.39 -0.18 0.23 14 6 0.00 0.00 0.00 -0.02 0.00 0.05 0.03 0.00 -0.06 15 1 0.00 0.00 0.00 -0.07 0.19 -0.46 0.07 -0.19 0.46 16 1 0.00 0.00 0.00 0.40 -0.18 -0.24 -0.39 0.18 0.23 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 -0.01 0.01 0.00 -0.01 0.02 0.00 0.03 -0.06 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 -0.05 0.00 0.07 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.13 0.00 -0.86 0.00 0.00 0.00 0.00 0.00 -0.01 23 1 0.48 0.00 -0.08 0.00 0.00 0.00 -0.01 0.00 0.00 55 56 57 A A A Frequencies -- 2695.7242 2702.4148 2705.3787 Red. masses -- 1.0673 1.0621 1.0488 Frc consts -- 4.5699 4.5699 4.5227 IR Inten -- 17.4331 70.7913 40.1754 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 -0.03 -0.05 0.00 -0.02 -0.04 0.00 -0.01 -0.02 8 1 0.03 0.29 0.65 0.02 0.25 0.57 0.01 0.12 0.26 9 1 0.00 -0.04 0.00 0.00 -0.07 0.00 0.00 -0.07 0.00 10 1 0.00 -0.04 0.00 0.00 0.07 0.00 0.00 0.07 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.01 0.01 0.01 0.01 0.03 0.00 0.00 0.01 13 1 -0.02 -0.01 0.01 -0.04 -0.02 0.02 -0.02 -0.01 0.01 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.01 -0.01 0.01 -0.01 0.03 0.00 0.00 0.01 16 1 0.02 -0.01 -0.01 -0.04 0.02 0.02 -0.02 0.01 0.01 17 6 0.00 -0.02 0.04 0.00 0.02 -0.04 0.00 0.01 -0.02 18 1 -0.02 0.28 -0.64 0.02 -0.26 0.58 0.01 -0.12 0.26 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 -0.02 0.00 -0.01 0.05 0.00 0.02 22 1 0.00 0.00 0.00 -0.05 0.00 0.22 0.10 0.00 -0.44 23 1 0.00 0.00 0.00 0.35 0.00 -0.08 -0.77 0.00 0.18 58 59 60 A A A Frequencies -- 2717.5362 2718.9917 2748.0832 Red. masses -- 1.0675 1.0683 1.0519 Frc consts -- 4.6448 4.6531 4.6806 IR Inten -- 97.8067 1.2557 27.2839 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 2 6 0.00 -0.05 0.00 0.00 -0.05 0.00 -0.01 0.00 0.00 3 6 0.00 -0.05 0.00 0.00 0.05 0.00 0.01 0.00 0.00 4 6 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 5 1 0.00 -0.02 -0.03 0.00 -0.04 -0.05 0.00 0.00 0.00 6 1 0.00 -0.02 0.03 0.00 0.04 -0.05 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 8 1 0.00 0.02 0.04 0.00 -0.04 -0.09 0.00 0.00 -0.01 9 1 -0.01 0.71 -0.03 0.01 -0.68 0.03 0.00 -0.04 0.00 10 1 0.01 0.69 0.03 0.01 0.70 0.03 0.00 -0.04 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.03 0.01 12 1 0.00 -0.01 -0.03 0.00 0.02 0.04 -0.05 -0.17 -0.46 13 1 -0.02 -0.01 0.01 0.03 0.02 -0.02 -0.39 -0.17 0.27 14 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.03 -0.01 15 1 0.00 -0.01 0.03 0.00 -0.02 0.05 0.05 -0.17 0.46 16 1 0.02 -0.01 -0.01 0.03 -0.02 -0.02 0.39 -0.17 -0.27 17 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 18 1 0.00 0.02 -0.04 0.00 0.04 -0.09 0.00 0.00 0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.04 0.00 -0.01 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 2748.7280 2765.9734 2778.5921 Red. masses -- 1.0451 1.0715 1.0846 Frc consts -- 4.6523 4.8299 4.9338 IR Inten -- 55.9913 93.7838 73.7304 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.04 -0.04 0.00 -0.04 -0.05 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 -0.04 0.04 0.00 0.04 -0.05 5 1 0.00 0.02 0.03 0.05 0.42 0.56 0.05 0.42 0.56 6 1 0.00 -0.02 0.03 -0.05 0.42 -0.56 0.05 -0.42 0.56 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 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 9 1 0.00 0.06 0.00 0.00 0.04 0.00 0.00 -0.07 0.00 10 1 0.00 -0.06 0.00 0.00 0.04 0.00 0.00 0.07 0.00 11 6 -0.03 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.05 0.17 0.46 0.00 0.00 0.00 0.00 -0.01 -0.02 13 1 0.39 0.17 -0.27 0.00 0.00 0.00 -0.02 -0.01 0.01 14 6 -0.03 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.04 -0.17 0.46 0.00 0.00 0.00 0.00 0.01 -0.02 16 1 0.39 -0.17 -0.27 0.00 0.00 0.00 -0.02 0.01 0.01 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 890.354441543.831911700.05580 X 0.99970 0.00002 0.02439 Y -0.00002 1.00000 -0.00004 Z -0.02439 0.00004 0.99970 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09728 0.05610 0.05095 Rotational constants (GHZ): 2.02699 1.16900 1.06158 Zero-point vibrational energy 485018.5 (Joules/Mol) 115.92221 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 145.67 265.95 322.42 343.55 456.85 (Kelvin) 507.14 540.88 657.92 759.22 847.73 894.39 992.67 1084.59 1132.36 1201.17 1285.65 1312.73 1330.40 1373.53 1389.40 1390.12 1422.29 1439.00 1488.77 1510.42 1527.94 1536.40 1556.28 1563.30 1595.39 1604.58 1605.07 1646.58 1647.90 1663.27 1703.48 1719.23 1746.87 1750.13 1772.89 1775.90 1821.49 1827.03 1848.07 1856.96 1860.81 1861.55 1865.08 1887.75 1917.16 2512.26 3828.09 3836.68 3868.40 3878.54 3888.17 3892.43 3909.92 3912.02 3953.87 3954.80 3979.61 3997.77 Zero-point correction= 0.184734 (Hartree/Particle) Thermal correction to Energy= 0.193004 Thermal correction to Enthalpy= 0.193949 Thermal correction to Gibbs Free Energy= 0.151861 Sum of electronic and zero-point Energies= 0.070676 Sum of electronic and thermal Energies= 0.078947 Sum of electronic and thermal Enthalpies= 0.079891 Sum of electronic and thermal Free Energies= 0.037804 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 121.112 34.989 88.580 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.237 Vibrational 119.335 29.027 18.375 Vibration 1 0.604 1.948 3.430 Vibration 2 0.631 1.861 2.279 Vibration 3 0.649 1.804 1.926 Vibration 4 0.657 1.781 1.812 Vibration 5 0.704 1.640 1.323 Vibration 6 0.729 1.570 1.155 Vibration 7 0.747 1.521 1.055 Vibration 8 0.815 1.345 0.774 Vibration 9 0.883 1.189 0.592 Vibration 10 0.946 1.055 0.469 Q Log10(Q) Ln(Q) Total Bot 0.140857D-69 -69.851220 -160.838378 Total V=0 0.131901D+16 15.120249 34.815661 Vib (Bot) 0.349173D-83 -83.456959 -192.166749 Vib (Bot) 1 0.202656D+01 0.306760 0.706341 Vib (Bot) 2 0.108474D+01 0.035326 0.081342 Vib (Bot) 3 0.881153D+00 -0.054949 -0.126524 Vib (Bot) 4 0.821646D+00 -0.085315 -0.196445 Vib (Bot) 5 0.592894D+00 -0.227023 -0.522739 Vib (Bot) 6 0.522588D+00 -0.281841 -0.648962 Vib (Bot) 7 0.482315D+00 -0.316669 -0.729158 Vib (Bot) 8 0.372796D+00 -0.428529 -0.986724 Vib (Bot) 9 0.303728D+00 -0.517515 -1.191623 Vib (Bot) 10 0.256235D+00 -0.591361 -1.361660 Vib (V=0) 0.326972D+02 1.514511 3.487290 Vib (V=0) 1 0.258733D+01 0.412852 0.950627 Vib (V=0) 2 0.169443D+01 0.229024 0.527347 Vib (V=0) 3 0.151313D+01 0.179876 0.414180 Vib (V=0) 4 0.146182D+01 0.164895 0.379684 Vib (V=0) 5 0.127558D+01 0.105708 0.243401 Vib (V=0) 6 0.122326D+01 0.087517 0.201516 Vib (V=0) 7 0.119471D+01 0.077264 0.177907 Vib (V=0) 8 0.112368D+01 0.050643 0.116609 Vib (V=0) 9 0.108502D+01 0.035439 0.081600 Vib (V=0) 10 0.106183D+01 0.026056 0.059997 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.547217D+06 5.738159 13.212600 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000021101 -0.000020962 0.000019399 2 6 -0.000013022 0.000005377 0.000007041 3 6 -0.000008174 -0.000010337 0.000016066 4 6 -0.000018506 0.000015757 -0.000019230 5 1 -0.000004777 0.000000572 -0.000002942 6 1 0.000000934 -0.000000968 0.000004049 7 6 -0.000000069 0.000031646 0.000041007 8 1 0.000003389 -0.000007364 -0.000006136 9 1 0.000001610 0.000001116 -0.000002879 10 1 0.000005800 0.000001667 -0.000004250 11 6 -0.000006577 -0.000011222 -0.000005424 12 1 0.000006706 0.000006468 0.000002874 13 1 0.000006117 0.000004118 0.000003803 14 6 0.000001180 0.000006533 -0.000010983 15 1 -0.000000169 0.000002274 0.000008855 16 1 -0.000002360 -0.000002339 0.000002543 17 6 0.000018379 -0.000022497 0.000018166 18 1 0.000005531 -0.000007076 0.000005322 19 8 0.000057641 0.000016528 0.000002407 20 8 -0.000028132 0.000040222 -0.000018789 21 6 -0.000025512 -0.000035810 -0.000056427 22 1 -0.000018376 -0.000016636 -0.000013736 23 1 -0.000002714 0.000002934 0.000009263 ------------------------------------------------------------------- Cartesian Forces: Max 0.000057641 RMS 0.000017068 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000059099 RMS 0.000009524 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 --- 0.00222 0.00424 0.00588 0.01009 0.01393 Eigenvalues --- 0.01802 0.02047 0.02282 0.02393 0.03021 Eigenvalues --- 0.03059 0.03171 0.03240 0.03744 0.03915 Eigenvalues --- 0.03939 0.04088 0.04771 0.04967 0.05628 Eigenvalues --- 0.05808 0.06162 0.06204 0.06533 0.07038 Eigenvalues --- 0.07176 0.07191 0.07643 0.07918 0.08493 Eigenvalues --- 0.09002 0.09541 0.09740 0.09754 0.10039 Eigenvalues --- 0.14220 0.16119 0.18078 0.22178 0.23161 Eigenvalues --- 0.23588 0.24648 0.25109 0.25215 0.25389 Eigenvalues --- 0.25393 0.25539 0.25610 0.25892 0.26697 Eigenvalues --- 0.27422 0.28020 0.29411 0.30042 0.30076 Eigenvalues --- 0.30579 0.31562 0.33295 0.33945 0.34241 Eigenvalues --- 0.42128 0.46285 0.64213 Angle between quadratic step and forces= 78.34 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00035476 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86178 0.00000 0.00000 -0.00003 -0.00003 2.86175 R2 2.53478 0.00002 0.00000 0.00004 0.00004 2.53482 R3 2.03747 0.00000 0.00000 0.00000 0.00000 2.03747 R4 2.09217 0.00000 0.00000 0.00002 0.00002 2.09219 R5 2.93752 0.00000 0.00000 0.00000 0.00000 2.93752 R6 2.93529 0.00000 0.00000 0.00000 0.00000 2.93529 R7 2.86176 0.00000 0.00000 -0.00001 -0.00001 2.86175 R8 2.93527 0.00001 0.00000 0.00002 0.00002 2.93529 R9 2.09219 0.00000 0.00000 0.00000 0.00000 2.09219 R10 2.93754 0.00000 0.00000 -0.00002 -0.00002 2.93752 R11 2.03747 0.00000 0.00000 -0.00001 -0.00001 2.03747 R12 2.09021 -0.00001 0.00000 -0.00005 -0.00005 2.09015 R13 2.94547 0.00003 0.00000 0.00007 0.00007 2.94554 R14 2.72878 0.00005 0.00000 0.00015 0.00015 2.72893 R15 2.08383 0.00001 0.00000 0.00005 0.00005 2.08388 R16 2.08714 0.00000 0.00000 -0.00002 -0.00002 2.08711 R17 2.92256 0.00000 0.00000 -0.00001 -0.00001 2.92255 R18 2.08388 0.00000 0.00000 0.00000 0.00000 2.08388 R19 2.08709 0.00000 0.00000 0.00003 0.00003 2.08711 R20 2.09013 0.00000 0.00000 0.00002 0.00002 2.09015 R21 2.72893 0.00003 0.00000 0.00000 0.00000 2.72893 R22 2.72099 0.00006 0.00000 0.00013 0.00013 2.72112 R23 2.72098 0.00005 0.00000 0.00014 0.00014 2.72112 R24 2.07682 0.00002 0.00000 0.00004 0.00004 2.07685 R25 2.07530 -0.00001 0.00000 -0.00004 -0.00004 2.07526 A1 2.00110 0.00000 0.00000 -0.00001 -0.00001 2.00108 A2 2.07698 0.00001 0.00000 0.00007 0.00007 2.07706 A3 2.20511 0.00000 0.00000 -0.00006 -0.00006 2.20505 A4 1.95857 0.00000 0.00000 0.00003 0.00003 1.95860 A5 1.87239 0.00000 0.00000 -0.00009 -0.00009 1.87230 A6 1.90122 0.00001 0.00000 0.00015 0.00015 1.90137 A7 1.94966 0.00000 0.00000 0.00003 0.00003 1.94969 A8 1.92733 0.00000 0.00000 -0.00009 -0.00009 1.92724 A9 1.85043 0.00000 0.00000 -0.00002 -0.00002 1.85041 A10 1.90145 0.00000 0.00000 -0.00008 -0.00008 1.90137 A11 1.95860 0.00000 0.00000 0.00000 0.00000 1.95860 A12 1.87217 0.00000 0.00000 0.00013 0.00013 1.87230 A13 1.92727 0.00000 0.00000 -0.00003 -0.00003 1.92724 A14 1.85045 0.00000 0.00000 -0.00004 -0.00004 1.85041 A15 1.94967 0.00000 0.00000 0.00001 0.00001 1.94969 A16 2.00108 0.00000 0.00000 0.00000 0.00000 2.00108 A17 2.20506 0.00000 0.00000 -0.00001 -0.00001 2.20505 A18 2.07705 0.00000 0.00000 0.00001 0.00001 2.07706 A19 1.95542 0.00000 0.00000 0.00013 0.00013 1.95555 A20 1.91425 0.00000 0.00000 -0.00003 -0.00003 1.91422 A21 1.94924 0.00000 0.00000 -0.00008 -0.00008 1.94916 A22 1.99417 0.00000 0.00000 -0.00005 -0.00005 1.99413 A23 1.81338 0.00000 0.00000 -0.00001 -0.00001 1.81336 A24 1.83180 0.00000 0.00000 0.00003 0.00003 1.83183 A25 1.92606 0.00000 0.00000 -0.00003 -0.00003 1.92603 A26 1.90645 0.00000 0.00000 0.00011 0.00011 1.90655 A27 1.91809 0.00000 0.00000 0.00002 0.00002 1.91811 A28 1.85327 0.00000 0.00000 -0.00004 -0.00004 1.85323 A29 1.93440 0.00000 0.00000 -0.00007 -0.00007 1.93433 A30 1.92454 0.00000 0.00000 0.00001 0.00001 1.92455 A31 1.91813 0.00000 0.00000 -0.00002 -0.00002 1.91811 A32 1.92591 0.00000 0.00000 0.00013 0.00013 1.92603 A33 1.90659 0.00000 0.00000 -0.00004 -0.00004 1.90655 A34 1.93433 0.00000 0.00000 0.00000 0.00000 1.93433 A35 1.92458 0.00000 0.00000 -0.00003 -0.00003 1.92455 A36 1.85327 0.00000 0.00000 -0.00004 -0.00004 1.85323 A37 1.91423 0.00000 0.00000 -0.00001 -0.00001 1.91422 A38 1.95571 0.00000 0.00000 -0.00016 -0.00016 1.95555 A39 1.94888 0.00001 0.00000 0.00028 0.00028 1.94916 A40 1.99406 0.00000 0.00000 0.00006 0.00006 1.99413 A41 1.83189 0.00000 0.00000 -0.00006 -0.00006 1.83183 A42 1.81345 0.00000 0.00000 -0.00009 -0.00009 1.81336 A43 1.90015 0.00001 0.00000 0.00000 0.00000 1.90015 A44 1.90013 0.00001 0.00000 0.00002 0.00002 1.90015 A45 1.85490 -0.00002 0.00000 -0.00012 -0.00012 1.85478 A46 1.91518 0.00001 0.00000 0.00018 0.00018 1.91536 A47 1.87272 0.00001 0.00000 -0.00007 -0.00007 1.87265 A48 1.91530 0.00001 0.00000 0.00006 0.00006 1.91536 A49 1.87273 0.00000 0.00000 -0.00008 -0.00008 1.87265 A50 2.02504 -0.00001 0.00000 0.00000 0.00000 2.02505 D1 -3.12916 0.00000 0.00000 0.00009 0.00009 -3.12907 D2 1.00627 0.00000 0.00000 0.00010 0.00010 1.00636 D3 -0.98949 0.00000 0.00000 0.00010 0.00010 -0.98939 D4 0.01235 0.00000 0.00000 0.00005 0.00005 0.01240 D5 -2.13540 0.00000 0.00000 0.00005 0.00005 -2.13535 D6 2.15203 0.00000 0.00000 0.00006 0.00006 2.15208 D7 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 D8 3.14138 0.00000 0.00000 0.00009 0.00009 3.14146 D9 -3.14150 0.00000 0.00000 0.00003 0.00003 -3.14146 D10 -0.00013 0.00000 0.00000 0.00013 0.00013 0.00000 D11 -0.95518 0.00000 0.00000 -0.00038 -0.00038 -0.95556 D12 -3.09353 0.00000 0.00000 -0.00045 -0.00045 -3.09399 D13 1.15848 0.00000 0.00000 -0.00046 -0.00046 1.15802 D14 -3.10842 0.00000 0.00000 -0.00038 -0.00038 -3.10880 D15 1.03641 0.00000 0.00000 -0.00045 -0.00045 1.03596 D16 -0.99476 0.00000 0.00000 -0.00045 -0.00045 -0.99521 D17 1.07439 0.00000 0.00000 -0.00027 -0.00027 1.07412 D18 -1.06397 0.00000 0.00000 -0.00034 -0.00034 -1.06430 D19 -3.09514 0.00000 0.00000 -0.00034 -0.00034 -3.09548 D20 0.93877 0.00000 0.00000 -0.00036 -0.00036 0.93841 D21 -3.11056 0.00000 0.00000 -0.00041 -0.00041 -3.11097 D22 -1.08431 0.00000 0.00000 -0.00045 -0.00045 -1.08476 D23 3.09713 0.00000 0.00000 -0.00028 -0.00028 3.09684 D24 -0.95220 0.00000 0.00000 -0.00033 -0.00033 -0.95253 D25 1.07405 0.00000 0.00000 -0.00037 -0.00037 1.07368 D26 -1.07123 0.00000 0.00000 -0.00032 -0.00032 -1.07155 D27 1.16262 0.00000 0.00000 -0.00036 -0.00036 1.16226 D28 -3.09431 0.00000 0.00000 -0.00040 -0.00040 -3.09471 D29 0.98930 0.00000 0.00000 0.00009 0.00009 0.98939 D30 -2.15208 0.00000 0.00000 0.00000 0.00000 -2.15208 D31 3.12907 0.00000 0.00000 0.00001 0.00001 3.12907 D32 -0.01231 0.00000 0.00000 -0.00009 -0.00009 -0.01240 D33 -1.00648 0.00001 0.00000 0.00011 0.00011 -1.00636 D34 2.13533 0.00000 0.00000 0.00002 0.00002 2.13535 D35 3.11134 0.00000 0.00000 -0.00037 -0.00037 3.11097 D36 -0.93805 0.00000 0.00000 -0.00035 -0.00035 -0.93841 D37 1.08514 0.00000 0.00000 -0.00038 -0.00038 1.08476 D38 0.95284 0.00000 0.00000 -0.00030 -0.00030 0.95253 D39 -3.09656 0.00000 0.00000 -0.00029 -0.00029 -3.09684 D40 -1.07336 0.00000 0.00000 -0.00032 -0.00032 -1.07368 D41 -1.16198 0.00000 0.00000 -0.00028 -0.00028 -1.16226 D42 1.07181 0.00000 0.00000 -0.00027 -0.00027 1.07155 D43 3.09500 0.00000 0.00000 -0.00029 -0.00029 3.09471 D44 3.09447 0.00000 0.00000 -0.00048 -0.00048 3.09398 D45 -1.15754 0.00000 0.00000 -0.00049 -0.00049 -1.15803 D46 0.95596 0.00000 0.00000 -0.00039 -0.00039 0.95556 D47 1.06473 0.00000 0.00000 -0.00043 -0.00043 1.06430 D48 3.09591 0.00000 0.00000 -0.00044 -0.00044 3.09548 D49 -1.07378 0.00000 0.00000 -0.00034 -0.00034 -1.07412 D50 -1.03558 0.00000 0.00000 -0.00038 -0.00038 -1.03596 D51 0.99560 0.00000 0.00000 -0.00039 -0.00039 0.99521 D52 3.10910 0.00000 0.00000 -0.00029 -0.00029 3.10880 D53 -0.00048 0.00000 0.00000 0.00048 0.00048 0.00000 D54 -2.21286 0.00000 0.00000 0.00065 0.00065 -2.21221 D55 2.09546 0.00001 0.00000 0.00077 0.00077 2.09623 D56 2.21161 0.00000 0.00000 0.00060 0.00060 2.21221 D57 -0.00077 0.00000 0.00000 0.00077 0.00077 0.00000 D58 -1.97563 0.00001 0.00000 0.00088 0.00088 -1.97474 D59 -2.09680 -0.00001 0.00000 0.00057 0.00057 -2.09623 D60 1.97400 0.00000 0.00000 0.00075 0.00075 1.97474 D61 -0.00086 0.00001 0.00000 0.00086 0.00086 0.00000 D62 -1.81262 0.00000 0.00000 -0.00050 -0.00050 -1.81312 D63 2.35951 0.00000 0.00000 -0.00060 -0.00060 2.35891 D64 0.26030 0.00000 0.00000 -0.00055 -0.00055 0.25975 D65 -0.00050 0.00000 0.00000 0.00050 0.00050 0.00000 D66 2.13286 0.00000 0.00000 0.00065 0.00065 2.13351 D67 -2.10332 0.00000 0.00000 0.00058 0.00058 -2.10274 D68 -2.13408 0.00000 0.00000 0.00057 0.00057 -2.13351 D69 -0.00071 0.00000 0.00000 0.00072 0.00072 0.00000 D70 2.04629 0.00000 0.00000 0.00065 0.00065 2.04694 D71 2.10209 0.00000 0.00000 0.00066 0.00066 2.10274 D72 -2.04774 0.00001 0.00000 0.00080 0.00080 -2.04694 D73 -0.00073 0.00000 0.00000 0.00073 0.00073 0.00000 D74 1.81389 -0.00001 0.00000 -0.00078 -0.00078 1.81311 D75 -0.25887 -0.00001 0.00000 -0.00087 -0.00087 -0.25975 D76 -2.35804 -0.00001 0.00000 -0.00088 -0.00088 -2.35891 D77 0.42587 0.00001 0.00000 0.00055 0.00055 0.42642 D78 -1.64389 0.00000 0.00000 0.00044 0.00044 -1.64345 D79 2.42506 -0.00001 0.00000 0.00037 0.00037 2.42543 D80 -0.42648 0.00000 0.00000 0.00006 0.00006 -0.42642 D81 1.64320 0.00001 0.00000 0.00025 0.00025 1.64345 D82 -2.42566 0.00001 0.00000 0.00024 0.00024 -2.42543 Item Value Threshold Converged? Maximum Force 0.000059 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001419 0.001800 YES RMS Displacement 0.000355 0.001200 YES Predicted change in Energy=-5.088999D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5144 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3413 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0782 -DE/DX = 0.0 ! ! R4 R(2,10) 1.1071 -DE/DX = 0.0 ! ! R5 R(2,14) 1.5545 -DE/DX = 0.0 ! ! R6 R(2,17) 1.5533 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5144 -DE/DX = 0.0 ! ! R8 R(3,7) 1.5533 -DE/DX = 0.0 ! ! R9 R(3,9) 1.1071 -DE/DX = 0.0 ! ! R10 R(3,11) 1.5545 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0782 -DE/DX = 0.0 ! ! R12 R(7,8) 1.1061 -DE/DX = 0.0 ! ! R13 R(7,17) 1.5587 -DE/DX = 0.0 ! ! R14 R(7,20) 1.444 -DE/DX = 0.0 ! ! R15 R(11,12) 1.1027 -DE/DX = 0.0 ! ! R16 R(11,13) 1.1045 -DE/DX = 0.0 ! ! R17 R(11,14) 1.5466 -DE/DX = 0.0 ! ! R18 R(14,15) 1.1027 -DE/DX = 0.0 ! ! R19 R(14,16) 1.1044 -DE/DX = 0.0 ! ! R20 R(17,18) 1.106 -DE/DX = 0.0 ! ! R21 R(17,19) 1.4441 -DE/DX = 0.0 ! ! R22 R(19,21) 1.4399 -DE/DX = 0.0001 ! ! R23 R(20,21) 1.4399 -DE/DX = 0.0 ! ! R24 R(21,22) 1.099 -DE/DX = 0.0 ! ! R25 R(21,23) 1.0982 -DE/DX = 0.0 ! ! A1 A(2,1,4) 114.6544 -DE/DX = 0.0 ! ! A2 A(2,1,5) 119.0024 -DE/DX = 0.0 ! ! A3 A(4,1,5) 126.3433 -DE/DX = 0.0 ! ! A4 A(1,2,10) 112.2178 -DE/DX = 0.0 ! ! A5 A(1,2,14) 107.2802 -DE/DX = 0.0 ! ! A6 A(1,2,17) 108.932 -DE/DX = 0.0 ! ! A7 A(10,2,14) 111.7072 -DE/DX = 0.0 ! ! A8 A(10,2,17) 110.428 -DE/DX = 0.0 ! ! A9 A(14,2,17) 106.022 -DE/DX = 0.0 ! ! A10 A(4,3,7) 108.9451 -DE/DX = 0.0 ! ! A11 A(4,3,9) 112.2194 -DE/DX = 0.0 ! ! A12 A(4,3,11) 107.2677 -DE/DX = 0.0 ! ! A13 A(7,3,9) 110.4243 -DE/DX = 0.0 ! ! A14 A(7,3,11) 106.0229 -DE/DX = 0.0 ! ! A15 A(9,3,11) 111.708 -DE/DX = 0.0 ! ! A16 A(1,4,3) 114.6534 -DE/DX = 0.0 ! ! A17 A(1,4,6) 126.3406 -DE/DX = 0.0 ! ! A18 A(3,4,6) 119.0059 -DE/DX = 0.0 ! ! A19 A(3,7,8) 112.0375 -DE/DX = 0.0 ! ! A20 A(3,7,17) 109.6784 -DE/DX = 0.0 ! ! A21 A(3,7,20) 111.6833 -DE/DX = 0.0 ! ! A22 A(8,7,17) 114.2578 -DE/DX = 0.0 ! ! A23 A(8,7,20) 103.899 -DE/DX = 0.0 ! ! A24 A(17,7,20) 104.9545 -DE/DX = 0.0 ! ! A25 A(3,11,12) 110.3551 -DE/DX = 0.0 ! ! A26 A(3,11,13) 109.2313 -DE/DX = 0.0 ! ! A27 A(3,11,14) 109.8986 -DE/DX = 0.0 ! ! A28 A(12,11,13) 106.1845 -DE/DX = 0.0 ! ! A29 A(12,11,14) 110.8329 -DE/DX = 0.0 ! ! A30 A(13,11,14) 110.2677 -DE/DX = 0.0 ! ! A31 A(2,14,11) 109.9007 -DE/DX = 0.0 ! ! A32 A(2,14,15) 110.3464 -DE/DX = 0.0 ! ! A33 A(2,14,16) 109.2395 -DE/DX = 0.0 ! ! A34 A(11,14,15) 110.8291 -DE/DX = 0.0 ! ! A35 A(11,14,16) 110.2703 -DE/DX = 0.0 ! ! A36 A(15,14,16) 106.1843 -DE/DX = 0.0 ! ! A37 A(2,17,7) 109.6773 -DE/DX = 0.0 ! ! A38 A(2,17,18) 112.0541 -DE/DX = 0.0 ! ! A39 A(2,17,19) 111.6629 -DE/DX = 0.0 ! ! A40 A(7,17,18) 114.2515 -DE/DX = 0.0 ! ! A41 A(7,17,19) 104.9597 -DE/DX = 0.0 ! ! A42 A(18,17,19) 103.9033 -DE/DX = 0.0 ! ! A43 A(17,19,21) 108.8704 -DE/DX = 0.0 ! ! A44 A(7,20,21) 108.8693 -DE/DX = 0.0 ! ! A45 A(19,21,20) 106.278 -DE/DX = 0.0 ! ! A46 A(19,21,22) 109.7317 -DE/DX = 0.0 ! ! A47 A(19,21,23) 107.2991 -DE/DX = 0.0 ! ! A48 A(20,21,22) 109.7388 -DE/DX = 0.0 ! ! A49 A(20,21,23) 107.2996 -DE/DX = 0.0 ! ! A50 A(22,21,23) 116.0264 -DE/DX = 0.0 ! ! D1 D(4,1,2,10) -179.2877 -DE/DX = 0.0 ! ! D2 D(4,1,2,14) 57.655 -DE/DX = 0.0 ! ! D3 D(4,1,2,17) -56.6936 -DE/DX = 0.0 ! ! D4 D(5,1,2,10) 0.7079 -DE/DX = 0.0 ! ! D5 D(5,1,2,14) -122.3494 -DE/DX = 0.0 ! ! D6 D(5,1,2,17) 123.3021 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0008 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) 179.9876 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -179.9944 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) -0.0077 -DE/DX = 0.0 ! ! D11 D(1,2,14,11) -54.7278 -DE/DX = 0.0 ! ! D12 D(1,2,14,15) -177.2463 -DE/DX = 0.0 ! ! D13 D(1,2,14,16) 66.3761 -DE/DX = 0.0 ! ! D14 D(10,2,14,11) -178.0996 -DE/DX = 0.0 ! ! D15 D(10,2,14,15) 59.3819 -DE/DX = 0.0 ! ! D16 D(10,2,14,16) -56.9957 -DE/DX = 0.0 ! ! D17 D(17,2,14,11) 61.5578 -DE/DX = 0.0 ! ! D18 D(17,2,14,15) -60.9608 -DE/DX = 0.0 ! ! D19 D(17,2,14,16) -177.3383 -DE/DX = 0.0 ! ! D20 D(1,2,17,7) 53.7876 -DE/DX = 0.0 ! ! D21 D(1,2,17,18) -178.222 -DE/DX = 0.0 ! ! D22 D(1,2,17,19) -62.1264 -DE/DX = 0.0 ! ! D23 D(10,2,17,7) 177.4524 -DE/DX = 0.0 ! ! D24 D(10,2,17,18) -54.5573 -DE/DX = 0.0 ! ! D25 D(10,2,17,19) 61.5384 -DE/DX = 0.0 ! ! D26 D(14,2,17,7) -61.3769 -DE/DX = 0.0 ! ! D27 D(14,2,17,18) 66.6134 -DE/DX = 0.0 ! ! D28 D(14,2,17,19) -177.291 -DE/DX = 0.0 ! ! D29 D(7,3,4,1) 56.6826 -DE/DX = 0.0 ! ! D30 D(7,3,4,6) -123.3052 -DE/DX = 0.0 ! ! D31 D(9,3,4,1) 179.2823 -DE/DX = 0.0 ! ! D32 D(9,3,4,6) -0.7055 -DE/DX = 0.0 ! ! D33 D(11,3,4,1) -57.667 -DE/DX = 0.0 ! ! D34 D(11,3,4,6) 122.3452 -DE/DX = 0.0 ! ! D35 D(4,3,7,8) 178.2666 -DE/DX = 0.0 ! ! D36 D(4,3,7,17) -53.7466 -DE/DX = 0.0 ! ! D37 D(4,3,7,20) 62.1739 -DE/DX = 0.0 ! ! D38 D(9,3,7,8) 54.5935 -DE/DX = 0.0 ! ! D39 D(9,3,7,17) -177.4197 -DE/DX = 0.0 ! ! D40 D(9,3,7,20) -61.4992 -DE/DX = 0.0 ! ! D41 D(11,3,7,8) -66.5766 -DE/DX = 0.0 ! ! D42 D(11,3,7,17) 61.4102 -DE/DX = 0.0 ! ! D43 D(11,3,7,20) 177.3307 -DE/DX = 0.0 ! ! D44 D(4,3,11,12) 177.3 -DE/DX = 0.0 ! ! D45 D(4,3,11,13) -66.322 -DE/DX = 0.0 ! ! D46 D(4,3,11,14) 54.7722 -DE/DX = 0.0 ! ! D47 D(7,3,11,12) 61.0048 -DE/DX = 0.0 ! ! D48 D(7,3,11,13) 177.3828 -DE/DX = 0.0 ! ! D49 D(7,3,11,14) -61.5229 -DE/DX = 0.0 ! ! D50 D(9,3,11,12) -59.3343 -DE/DX = 0.0 ! ! D51 D(9,3,11,13) 57.0438 -DE/DX = 0.0 ! ! D52 D(9,3,11,14) 178.138 -DE/DX = 0.0 ! ! D53 D(3,7,17,2) -0.0275 -DE/DX = 0.0 ! ! D54 D(3,7,17,18) -126.7877 -DE/DX = 0.0 ! ! D55 D(3,7,17,19) 120.0612 -DE/DX = 0.0 ! ! D56 D(8,7,17,2) 126.7161 -DE/DX = 0.0 ! ! D57 D(8,7,17,18) -0.044 -DE/DX = 0.0 ! ! D58 D(8,7,17,19) -113.1951 -DE/DX = 0.0 ! ! D59 D(20,7,17,2) -120.1381 -DE/DX = 0.0 ! ! D60 D(20,7,17,18) 113.1018 -DE/DX = 0.0 ! ! D61 D(20,7,17,19) -0.0493 -DE/DX = 0.0 ! ! D62 D(3,7,20,21) -103.8554 -DE/DX = 0.0 ! ! D63 D(8,7,20,21) 135.1902 -DE/DX = 0.0 ! ! D64 D(17,7,20,21) 14.9141 -DE/DX = 0.0 ! ! D65 D(3,11,14,2) -0.0289 -DE/DX = 0.0 ! ! D66 D(3,11,14,15) 122.2037 -DE/DX = 0.0 ! ! D67 D(3,11,14,16) -120.5116 -DE/DX = 0.0 ! ! D68 D(12,11,14,2) -122.2736 -DE/DX = 0.0 ! ! D69 D(12,11,14,15) -0.041 -DE/DX = 0.0 ! ! D70 D(12,11,14,16) 117.2437 -DE/DX = 0.0 ! ! D71 D(13,11,14,2) 120.4407 -DE/DX = 0.0 ! ! D72 D(13,11,14,15) -117.3267 -DE/DX = 0.0 ! ! D73 D(13,11,14,16) -0.042 -DE/DX = 0.0 ! ! D74 D(2,17,19,21) 103.9282 -DE/DX = 0.0 ! ! D75 D(7,17,19,21) -14.8324 -DE/DX = 0.0 ! ! D76 D(18,17,19,21) -135.1056 -DE/DX = 0.0 ! ! D77 D(17,19,21,20) 24.4008 -DE/DX = 0.0 ! ! D78 D(17,19,21,22) -94.1879 -DE/DX = 0.0 ! ! D79 D(17,19,21,23) 138.9457 -DE/DX = 0.0 ! ! D80 D(7,20,21,19) -24.4357 -DE/DX = 0.0 ! ! D81 D(7,20,21,22) 94.1484 -DE/DX = 0.0 ! ! 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N. L. -NON LIQUET- IT IS NOT CLEAR. -- VOLTAIRE Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 31 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 31 16:51:11 2017.