Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7624. 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 24-Jan-2018 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\exercise 2\endo product minimis ed B3LYP.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine po p=full gfprint ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.0401 0.773 -0.53709 C 0.72398 1.30241 0.09855 C 0.72389 -1.30236 0.09943 C 2.0401 -0.77354 -0.53642 H 2.15586 1.1647 -1.56144 H 2.90171 1.15588 0.03807 H 2.15615 -1.16611 -1.56036 H 2.90157 -1.15589 0.03936 C -0.42782 0.77916 -0.80263 C -0.4278 -0.77951 -0.80227 H 0.70671 -2.40841 0.14538 H 0.70712 2.40851 0.1439 C 0.60101 -0.67021 1.47001 H 0.52338 -1.30882 2.33523 C 0.6011 0.67117 1.46958 H 0.52356 1.3104 2.33434 O -1.72299 -1.1519 -0.28362 O -1.72284 1.15196 -0.28334 H -0.40527 1.23344 -1.81089 H -0.40458 -1.23421 -1.81037 C -2.32541 -0.00008 0.33573 H -2.1061 -0.00001 1.41268 H -3.38848 -0.00027 0.06038 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5545 estimate D2E/DX2 ! ! R2 R(1,4) 1.5465 estimate D2E/DX2 ! ! R3 R(1,5) 1.1028 estimate D2E/DX2 ! ! R4 R(1,6) 1.1044 estimate D2E/DX2 ! ! R5 R(2,9) 1.5532 estimate D2E/DX2 ! ! R6 R(2,12) 1.1072 estimate D2E/DX2 ! ! R7 R(2,15) 1.5144 estimate D2E/DX2 ! ! R8 R(3,4) 1.5545 estimate D2E/DX2 ! ! R9 R(3,10) 1.5533 estimate D2E/DX2 ! ! R10 R(3,11) 1.1071 estimate D2E/DX2 ! ! R11 R(3,13) 1.5143 estimate D2E/DX2 ! ! R12 R(4,7) 1.1027 estimate D2E/DX2 ! ! R13 R(4,8) 1.1045 estimate D2E/DX2 ! ! R14 R(9,10) 1.5587 estimate D2E/DX2 ! ! R15 R(9,18) 1.4442 estimate D2E/DX2 ! ! R16 R(9,19) 1.1061 estimate D2E/DX2 ! ! R17 R(10,17) 1.444 estimate D2E/DX2 ! ! R18 R(10,20) 1.1061 estimate D2E/DX2 ! ! R19 R(13,14) 1.0782 estimate D2E/DX2 ! ! R20 R(13,15) 1.3414 estimate D2E/DX2 ! ! R21 R(15,16) 1.0782 estimate D2E/DX2 ! ! R22 R(17,21) 1.4399 estimate D2E/DX2 ! ! R23 R(18,21) 1.44 estimate D2E/DX2 ! ! R24 R(21,22) 1.0991 estimate D2E/DX2 ! ! R25 R(21,23) 1.0982 estimate D2E/DX2 ! ! A1 A(2,1,4) 109.9006 estimate D2E/DX2 ! ! A2 A(2,1,5) 110.3487 estimate D2E/DX2 ! ! A3 A(2,1,6) 109.2374 estimate D2E/DX2 ! ! A4 A(4,1,5) 110.83 estimate D2E/DX2 ! ! A5 A(4,1,6) 110.27 estimate D2E/DX2 ! ! A6 A(5,1,6) 106.1834 estimate D2E/DX2 ! ! A7 A(1,2,9) 106.013 estimate D2E/DX2 ! ! A8 A(1,2,12) 111.7086 estimate D2E/DX2 ! ! A9 A(1,2,15) 107.2744 estimate D2E/DX2 ! ! A10 A(9,2,12) 110.427 estimate D2E/DX2 ! ! A11 A(9,2,15) 108.9469 estimate D2E/DX2 ! ! A12 A(12,2,15) 112.2171 estimate D2E/DX2 ! ! A13 A(4,3,10) 106.0117 estimate D2E/DX2 ! ! A14 A(4,3,11) 111.7142 estimate D2E/DX2 ! ! A15 A(4,3,13) 107.2726 estimate D2E/DX2 ! ! A16 A(10,3,11) 110.417 estimate D2E/DX2 ! ! A17 A(10,3,13) 108.9484 estimate D2E/DX2 ! ! A18 A(11,3,13) 112.2229 estimate D2E/DX2 ! ! A19 A(1,4,3) 109.8993 estimate D2E/DX2 ! ! A20 A(1,4,7) 110.8298 estimate D2E/DX2 ! ! A21 A(1,4,8) 110.2686 estimate D2E/DX2 ! ! A22 A(3,4,7) 110.3536 estimate D2E/DX2 ! ! A23 A(3,4,8) 109.2335 estimate D2E/DX2 ! ! A24 A(7,4,8) 106.1853 estimate D2E/DX2 ! ! A25 A(2,9,10) 109.6777 estimate D2E/DX2 ! ! A26 A(2,9,18) 111.6765 estimate D2E/DX2 ! ! A27 A(2,9,19) 112.0491 estimate D2E/DX2 ! ! A28 A(10,9,18) 104.9548 estimate D2E/DX2 ! ! A29 A(10,9,19) 114.2619 estimate D2E/DX2 ! ! A30 A(18,9,19) 103.8888 estimate D2E/DX2 ! ! A31 A(3,10,9) 109.6784 estimate D2E/DX2 ! ! A32 A(3,10,17) 111.6977 estimate D2E/DX2 ! ! A33 A(3,10,20) 112.0313 estimate D2E/DX2 ! ! A34 A(9,10,17) 104.9492 estimate D2E/DX2 ! ! A35 A(9,10,20) 114.259 estimate D2E/DX2 ! ! A36 A(17,10,20) 103.8957 estimate D2E/DX2 ! ! A37 A(3,13,14) 119.0057 estimate D2E/DX2 ! ! A38 A(3,13,15) 114.6543 estimate D2E/DX2 ! ! A39 A(14,13,15) 126.34 estimate D2E/DX2 ! ! A40 A(2,15,13) 114.6537 estimate D2E/DX2 ! ! A41 A(2,15,16) 119.0032 estimate D2E/DX2 ! ! A42 A(13,15,16) 126.343 estimate D2E/DX2 ! ! A43 A(10,17,21) 108.8725 estimate D2E/DX2 ! ! A44 A(9,18,21) 108.863 estimate D2E/DX2 ! ! A45 A(17,21,18) 106.2595 estimate D2E/DX2 ! ! A46 A(17,21,22) 109.7587 estimate D2E/DX2 ! ! A47 A(17,21,23) 107.279 estimate D2E/DX2 ! ! A48 A(18,21,22) 109.738 estimate D2E/DX2 ! ! A49 A(18,21,23) 107.3035 estimate D2E/DX2 ! ! A50 A(22,21,23) 116.0318 estimate D2E/DX2 ! ! D1 D(4,1,2,9) -61.5537 estimate D2E/DX2 ! ! D2 D(4,1,2,12) 178.1098 estimate D2E/DX2 ! ! D3 D(4,1,2,15) 54.7419 estimate D2E/DX2 ! ! D4 D(5,1,2,9) 60.9675 estimate D2E/DX2 ! ! D5 D(5,1,2,12) -59.369 estimate D2E/DX2 ! ! D6 D(5,1,2,15) 177.2631 estimate D2E/DX2 ! ! D7 D(6,1,2,9) 177.3441 estimate D2E/DX2 ! ! D8 D(6,1,2,12) 57.0075 estimate D2E/DX2 ! ! D9 D(6,1,2,15) -66.3603 estimate D2E/DX2 ! ! D10 D(2,1,4,3) 0.0108 estimate D2E/DX2 ! ! D11 D(2,1,4,7) 122.2521 estimate D2E/DX2 ! ! D12 D(2,1,4,8) -120.4625 estimate D2E/DX2 ! ! D13 D(5,1,4,3) -122.2252 estimate D2E/DX2 ! ! D14 D(5,1,4,7) 0.016 estimate D2E/DX2 ! ! D15 D(5,1,4,8) 117.3014 estimate D2E/DX2 ! ! D16 D(6,1,4,3) 120.4908 estimate D2E/DX2 ! ! D17 D(6,1,4,7) -117.268 estimate D2E/DX2 ! ! D18 D(6,1,4,8) 0.0174 estimate D2E/DX2 ! ! D19 D(1,2,9,10) 61.3914 estimate D2E/DX2 ! ! D20 D(1,2,9,18) 177.3077 estimate D2E/DX2 ! ! D21 D(1,2,9,19) -66.6092 estimate D2E/DX2 ! ! D22 D(12,2,9,10) -177.4422 estimate D2E/DX2 ! ! D23 D(12,2,9,18) -61.5259 estimate D2E/DX2 ! ! D24 D(12,2,9,19) 54.5572 estimate D2E/DX2 ! ! D25 D(15,2,9,10) -53.7689 estimate D2E/DX2 ! ! D26 D(15,2,9,18) 62.1474 estimate D2E/DX2 ! ! D27 D(15,2,9,19) 178.2304 estimate D2E/DX2 ! ! D28 D(1,2,15,13) -57.661 estimate D2E/DX2 ! ! D29 D(1,2,15,16) 122.344 estimate D2E/DX2 ! ! D30 D(9,2,15,13) 56.6814 estimate D2E/DX2 ! ! D31 D(9,2,15,16) -123.3136 estimate D2E/DX2 ! ! D32 D(12,2,15,13) 179.2844 estimate D2E/DX2 ! ! D33 D(12,2,15,16) -0.7107 estimate D2E/DX2 ! ! D34 D(10,3,4,1) 61.5377 estimate D2E/DX2 ! ! D35 D(10,3,4,7) -60.9856 estimate D2E/DX2 ! ! D36 D(10,3,4,8) -177.365 estimate D2E/DX2 ! ! D37 D(11,3,4,1) -178.1355 estimate D2E/DX2 ! ! D38 D(11,3,4,7) 59.3411 estimate D2E/DX2 ! ! D39 D(11,3,4,8) -57.0383 estimate D2E/DX2 ! ! D40 D(13,3,4,1) -54.7581 estimate D2E/DX2 ! ! D41 D(13,3,4,7) -177.2815 estimate D2E/DX2 ! ! D42 D(13,3,4,8) 66.3391 estimate D2E/DX2 ! ! D43 D(4,3,10,9) -61.4062 estimate D2E/DX2 ! ! D44 D(4,3,10,17) -177.3287 estimate D2E/DX2 ! ! D45 D(4,3,10,20) 66.5774 estimate D2E/DX2 ! ! D46 D(11,3,10,9) 177.4271 estimate D2E/DX2 ! ! D47 D(11,3,10,17) 61.5045 estimate D2E/DX2 ! ! D48 D(11,3,10,20) -54.5893 estimate D2E/DX2 ! ! D49 D(13,3,10,9) 53.7521 estimate D2E/DX2 ! ! D50 D(13,3,10,17) -62.1704 estimate D2E/DX2 ! ! D51 D(13,3,10,20) -178.2643 estimate D2E/DX2 ! ! D52 D(4,3,13,14) -122.3395 estimate D2E/DX2 ! ! D53 D(4,3,13,15) 57.6607 estimate D2E/DX2 ! ! D54 D(10,3,13,14) 123.3199 estimate D2E/DX2 ! ! D55 D(10,3,13,15) -56.68 estimate D2E/DX2 ! ! D56 D(11,3,13,14) 0.7247 estimate D2E/DX2 ! ! D57 D(11,3,13,15) -179.2752 estimate D2E/DX2 ! ! D58 D(2,9,10,3) 0.0115 estimate D2E/DX2 ! ! D59 D(2,9,10,17) 120.1361 estimate D2E/DX2 ! ! D60 D(2,9,10,20) -126.7246 estimate D2E/DX2 ! ! D61 D(18,9,10,3) -120.0908 estimate D2E/DX2 ! ! D62 D(18,9,10,17) 0.0338 estimate D2E/DX2 ! ! D63 D(18,9,10,20) 113.1731 estimate D2E/DX2 ! ! D64 D(19,9,10,3) 126.7734 estimate D2E/DX2 ! ! D65 D(19,9,10,17) -113.102 estimate D2E/DX2 ! ! D66 D(19,9,10,20) 0.0372 estimate D2E/DX2 ! ! D67 D(2,9,18,21) -103.8806 estimate D2E/DX2 ! ! D68 D(10,9,18,21) 14.8846 estimate D2E/DX2 ! ! D69 D(19,9,18,21) 135.1609 estimate D2E/DX2 ! ! D70 D(3,10,17,21) 103.8312 estimate D2E/DX2 ! ! D71 D(9,10,17,21) -14.9427 estimate D2E/DX2 ! ! D72 D(20,10,17,21) -135.2163 estimate D2E/DX2 ! ! D73 D(3,13,15,2) 0.0041 estimate D2E/DX2 ! ! D74 D(3,13,15,16) 179.9987 estimate D2E/DX2 ! ! D75 D(14,13,15,2) -179.9958 estimate D2E/DX2 ! ! D76 D(14,13,15,16) -0.0012 estimate D2E/DX2 ! ! D77 D(10,17,21,18) 24.4956 estimate D2E/DX2 ! ! D78 D(10,17,21,22) -94.0959 estimate D2E/DX2 ! ! D79 D(10,17,21,23) 139.0269 estimate D2E/DX2 ! ! D80 D(9,18,21,17) -24.4691 estimate D2E/DX2 ! ! D81 D(9,18,21,22) 94.136 estimate D2E/DX2 ! ! D82 D(9,18,21,23) -138.9837 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.040099 0.773000 -0.537093 2 6 0 0.723985 1.302407 0.098554 3 6 0 0.723892 -1.302355 0.099433 4 6 0 2.040105 -0.773535 -0.536418 5 1 0 2.155856 1.164696 -1.561438 6 1 0 2.901712 1.155883 0.038075 7 1 0 2.156149 -1.166110 -1.560362 8 1 0 2.901569 -1.155890 0.039360 9 6 0 -0.427820 0.779164 -0.802634 10 6 0 -0.427803 -0.779505 -0.802274 11 1 0 0.706707 -2.408410 0.145380 12 1 0 0.707116 2.408509 0.143902 13 6 0 0.601006 -0.670211 1.470015 14 1 0 0.523384 -1.308821 2.335229 15 6 0 0.601103 0.671174 1.469580 16 1 0 0.523559 1.310397 2.334340 17 8 0 -1.722985 -1.151902 -0.283622 18 8 0 -1.722837 1.151956 -0.283336 19 1 0 -0.405266 1.233435 -1.810886 20 1 0 -0.404582 -1.234211 -1.810373 21 6 0 -2.325407 -0.000077 0.335732 22 1 0 -2.106098 -0.000008 1.412682 23 1 0 -3.388477 -0.000270 0.060378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554502 0.000000 3 C 2.538634 2.604763 0.000000 4 C 1.546535 2.538681 1.554469 0.000000 5 H 1.102773 2.196542 3.300812 2.195633 0.000000 6 H 1.104443 2.183489 3.284753 2.189763 1.764885 7 H 2.195608 3.301011 2.196553 1.102743 2.330806 8 H 2.189760 3.284602 2.183424 1.104462 2.916121 9 C 2.482171 1.553247 2.544187 2.927866 2.720257 10 C 2.927649 2.544104 1.553335 2.482193 3.321376 11 H 3.516401 3.711153 1.107142 2.217119 4.216675 12 H 2.217090 1.107160 3.711169 3.516405 2.560099 13 C 2.860476 2.405670 1.514332 2.471326 3.869644 14 H 3.858061 3.444048 2.244778 3.291403 4.895637 15 C 2.471399 1.514354 2.405659 2.860409 3.442077 16 H 3.291476 2.244765 3.444041 3.857971 4.226430 17 O 4.234418 3.486740 2.481245 3.790503 4.695195 18 O 3.790473 2.481010 3.486637 4.234536 4.083867 19 H 2.795417 2.219443 3.369652 3.410577 2.574160 20 H 3.409781 3.369288 2.219337 2.794938 3.517466 21 C 4.518530 3.324381 3.324153 4.518471 5.003766 22 H 4.646516 3.381211 3.380765 4.646325 5.325991 23 H 5.515827 4.314020 4.313760 5.515759 5.892967 6 7 8 9 10 6 H 0.000000 7 H 2.915907 0.000000 8 H 2.311774 1.764898 0.000000 9 C 3.454633 3.321918 3.941855 0.000000 10 C 3.941774 2.720472 3.454668 1.558669 0.000000 11 H 4.187332 2.560029 2.529321 3.513761 2.199658 12 H 2.529135 4.216884 4.187063 2.199721 3.513791 13 C 3.267770 3.442030 2.752317 2.885152 2.496736 14 H 4.124091 4.226336 3.309104 3.887243 3.320973 15 C 2.752627 3.869668 3.267390 2.496658 2.885210 16 H 3.309429 4.895624 4.123644 3.320834 3.887304 17 O 5.178531 4.083865 4.635821 2.382403 1.444015 18 O 4.635706 4.695823 5.178361 1.444200 2.382636 19 H 3.789561 3.518725 4.479671 1.106094 2.251607 20 H 4.478939 2.573808 3.789233 2.251613 1.106147 21 C 5.361681 5.003914 5.361439 2.346046 2.345948 22 H 5.320131 5.325930 5.319663 2.886408 2.886230 23 H 6.395597 5.893119 6.395356 3.180848 3.180718 11 12 13 14 15 11 H 0.000000 12 H 4.816920 0.000000 13 C 2.187960 3.353856 0.000000 14 H 2.457263 4.319053 1.078167 0.000000 15 C 3.353878 2.187921 1.341384 2.162352 0.000000 16 H 4.319099 2.457145 2.162374 2.619218 1.078160 17 O 2.768801 4.331824 2.950966 3.453864 3.434925 18 O 4.331592 2.768778 3.434352 4.237666 2.950349 19 H 4.280946 2.537595 3.924380 4.951336 3.477122 20 H 2.537455 4.280710 3.477104 4.248848 3.924282 21 C 3.876857 3.877407 3.209294 3.718388 3.209463 22 H 3.913864 3.914707 2.789421 3.078679 2.789742 23 H 4.751515 4.752165 4.283908 4.710617 4.284090 16 17 18 19 20 16 H 0.000000 17 O 4.238349 0.000000 18 O 3.453060 2.303858 0.000000 19 H 4.248710 3.123901 2.018921 0.000000 20 H 4.951275 2.018894 3.124649 2.467647 0.000000 21 C 3.718654 1.439865 1.439971 3.133124 3.133437 22 H 3.079239 2.085925 2.085758 3.847805 3.847922 23 H 4.710921 2.053887 2.054293 3.731381 3.731749 21 22 23 21 C 0.000000 22 H 1.099053 0.000000 23 H 1.098151 1.863658 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.040099 0.773000 -0.537093 2 6 0 0.723985 1.302407 0.098554 3 6 0 0.723892 -1.302355 0.099433 4 6 0 2.040105 -0.773535 -0.536418 5 1 0 2.155856 1.164696 -1.561438 6 1 0 2.901712 1.155883 0.038075 7 1 0 2.156149 -1.166110 -1.560362 8 1 0 2.901569 -1.155890 0.039360 9 6 0 -0.427820 0.779164 -0.802634 10 6 0 -0.427803 -0.779505 -0.802274 11 1 0 0.706707 -2.408410 0.145380 12 1 0 0.707116 2.408509 0.143902 13 6 0 0.601006 -0.670211 1.470015 14 1 0 0.523384 -1.308821 2.335229 15 6 0 0.601103 0.671174 1.469580 16 1 0 0.523559 1.310397 2.334340 17 8 0 -1.722985 -1.151902 -0.283622 18 8 0 -1.722837 1.151956 -0.283336 19 1 0 -0.405266 1.233435 -1.810886 20 1 0 -0.404582 -1.234211 -1.810373 21 6 0 -2.325407 -0.000077 0.335732 22 1 0 -2.106098 -0.000008 1.412682 23 1 0 -3.388477 -0.000270 0.060378 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0269074 1.1689404 1.0615825 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 3.855227618694 1.460758017114 -1.014958090692 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 3.855227618694 1.460758017114 -1.014958090692 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 3.855227618694 1.460758017114 -1.014958090692 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 3.855227618694 1.460758017114 -1.014958090692 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 1.368132674605 2.461193393729 0.186240921060 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 1.368132674605 2.461193393729 0.186240921060 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 1.368132674605 2.461193393729 0.186240921060 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 1.368132674605 2.461193393729 0.186240921060 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 1.367957308125 -2.461094863810 0.187902009228 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 1.367957308125 -2.461094863810 0.187902009228 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 1.367957308125 -2.461094863810 0.187902009228 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 1.367957308125 -2.461094863810 0.187902009228 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 3.855239353956 -1.461769342144 -1.013683130265 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 3.855239353956 -1.461769342144 -1.013683130265 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 3.855239353956 -1.461769342144 -1.013683130265 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 3.855239353956 -1.461769342144 -1.013683130265 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 4.073978252910 2.200956014390 -2.950690040920 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 4.073978252910 2.200956014390 -2.950690040920 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 5.483440580260 2.184302689491 0.071950794769 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 5.483440580260 2.184302689491 0.071950794769 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 21 S 3 bf 65 - 65 4.074531640405 -2.203627652791 -2.948656279861 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 22 S 1 bf 66 - 66 4.074531640405 -2.203627652791 -2.948656279861 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 5.483171294380 -2.184316352436 0.074380169994 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 24 S 1 bf 68 - 68 5.483171294380 -2.184316352436 0.074380169994 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 25 S 6 bf 69 - 69 -0.808461992157 1.472406969198 -1.516758311279 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C9 Shell 26 SP 3 bf 70 - 73 -0.808461992157 1.472406969198 -1.516758311279 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C9 Shell 27 SP 1 bf 74 - 77 -0.808461992157 1.472406969198 -1.516758311279 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 28 D 1 bf 78 - 83 -0.808461992157 1.472406969198 -1.516758311279 0.8000000000D+00 0.1000000000D+01 Atom C10 Shell 29 S 6 bf 84 - 84 -0.808429677777 -1.473051177333 -1.516078916940 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C10 Shell 30 SP 3 bf 85 - 88 -0.808429677777 -1.473051177333 -1.516078916940 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C10 Shell 31 SP 1 bf 89 - 92 -0.808429677777 -1.473051177333 -1.516078916940 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 32 D 1 bf 93 - 98 -0.808429677777 -1.473051177333 -1.516078916940 0.8000000000D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 1.335483063775 -4.551235920617 0.274728745630 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 1.335483063775 -4.551235920617 0.274728745630 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 1.336255186780 4.551422889717 0.271935465844 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 1.336255186780 4.551422889717 0.271935465844 0.1612777588D+00 0.1000000000D+01 Atom C13 Shell 37 S 6 bf 103 - 103 1.135736157972 -1.266514391077 2.777925025623 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C13 Shell 38 SP 3 bf 104 - 107 1.135736157972 -1.266514391077 2.777925025623 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C13 Shell 39 SP 1 bf 108 - 111 1.135736157972 -1.266514391077 2.777925025623 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 40 D 1 bf 112 - 117 1.135736157972 -1.266514391077 2.777925025623 0.8000000000D+00 0.1000000000D+01 Atom H14 Shell 41 S 3 bf 118 - 118 0.989052610899 -2.473313171590 4.412943741387 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 42 S 1 bf 119 - 119 0.989052610899 -2.473313171590 4.412943741387 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 43 S 6 bf 120 - 120 1.135919158996 1.268334310314 2.777103845132 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 44 SP 3 bf 121 - 124 1.135919158996 1.268334310314 2.777103845132 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 45 SP 1 bf 125 - 128 1.135919158996 1.268334310314 2.777103845132 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 46 D 1 bf 129 - 134 1.135919158996 1.268334310314 2.777103845132 0.8000000000D+00 0.1000000000D+01 Atom H16 Shell 47 S 3 bf 135 - 135 0.989383180585 2.476291700810 4.411263623676 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 48 S 1 bf 136 - 136 0.989383180585 2.476291700810 4.411263623676 0.1612777588D+00 0.1000000000D+01 Atom O17 Shell 49 S 6 bf 137 - 137 -3.255970556272 -2.176779633477 -0.535967393653 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O17 Shell 50 SP 3 bf 138 - 141 -3.255970556272 -2.176779633477 -0.535967393653 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O17 Shell 51 SP 1 bf 142 - 145 -3.255970556272 -2.176779633477 -0.535967393653 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O17 Shell 52 D 1 bf 146 - 151 -3.255970556272 -2.176779633477 -0.535967393653 0.8000000000D+00 0.1000000000D+01 Atom O18 Shell 53 S 6 bf 152 - 152 -3.255690385569 2.176880865505 -0.535426950876 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O18 Shell 54 SP 3 bf 153 - 156 -3.255690385569 2.176880865505 -0.535426950876 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O18 Shell 55 SP 1 bf 157 - 160 -3.255690385569 2.176880865505 -0.535426950876 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O18 Shell 56 D 1 bf 161 - 166 -3.255690385569 2.176880865505 -0.535426950876 0.8000000000D+00 0.1000000000D+01 Atom H19 Shell 57 S 3 bf 167 - 167 -0.765841619200 2.330854711517 -3.422078993337 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 58 S 1 bf 168 - 168 -0.765841619200 2.330854711517 -3.422078993337 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 59 S 3 bf 169 - 169 -0.764549122014 -2.332321574127 -3.421109866187 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 60 S 1 bf 170 - 170 -0.764549122014 -2.332321574127 -3.421109866187 0.1612777588D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 -4.394383209436 -0.000145887182 0.634441403148 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C21 Shell 62 SP 3 bf 172 - 175 -4.394383209436 -0.000145887182 0.634441403148 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C21 Shell 63 SP 1 bf 176 - 179 -4.394383209436 -0.000145887182 0.634441403148 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 -4.394383209436 -0.000145887182 0.634441403148 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 -3.979948920808 -0.000014683488 2.669581810781 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 -3.979948920808 -0.000014683488 2.669581810781 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 -6.403292971125 -0.000510679958 0.114097054355 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 -6.403292971125 -0.000510679958 0.114097054355 0.1612777588D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 673.3970513111 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.89D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.580883797 A.U. after 13 cycles NFock= 13 Conv=0.35D-08 -V/T= 2.0096 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14338 -19.14335 -10.27059 -10.23983 -10.23965 Alpha occ. eigenvalues -- -10.19464 -10.19461 -10.18921 -10.18902 -10.18419 Alpha occ. eigenvalues -- -10.18335 -1.06223 -0.97496 -0.86206 -0.74932 Alpha occ. eigenvalues -- -0.74902 -0.74085 -0.63567 -0.60868 -0.59305 Alpha occ. eigenvalues -- -0.59198 -0.52571 -0.49656 -0.49608 -0.47690 Alpha occ. eigenvalues -- -0.46111 -0.43031 -0.42450 -0.41247 -0.39980 Alpha occ. eigenvalues -- -0.38819 -0.38002 -0.37523 -0.34914 -0.34171 Alpha occ. eigenvalues -- -0.31699 -0.30650 -0.30443 -0.26337 -0.25403 Alpha occ. eigenvalues -- -0.23229 Alpha virt. eigenvalues -- 0.01463 0.07640 0.09034 0.11843 0.12091 Alpha virt. eigenvalues -- 0.13807 0.13863 0.14088 0.15925 0.16033 Alpha virt. eigenvalues -- 0.16432 0.18109 0.18349 0.19328 0.20296 Alpha virt. eigenvalues -- 0.20976 0.22031 0.22513 0.23274 0.23914 Alpha virt. eigenvalues -- 0.25365 0.28702 0.30580 0.34317 0.40801 Alpha virt. eigenvalues -- 0.41237 0.48276 0.50693 0.52660 0.53344 Alpha virt. eigenvalues -- 0.53517 0.56052 0.56512 0.58066 0.59861 Alpha virt. eigenvalues -- 0.60460 0.61549 0.63633 0.64230 0.65561 Alpha virt. eigenvalues -- 0.68559 0.68663 0.70676 0.73102 0.74874 Alpha virt. eigenvalues -- 0.79249 0.80416 0.81913 0.82139 0.84074 Alpha virt. eigenvalues -- 0.84227 0.85029 0.85278 0.85971 0.86768 Alpha virt. eigenvalues -- 0.88537 0.89102 0.90076 0.91516 0.93342 Alpha virt. eigenvalues -- 0.94733 0.95282 0.97230 0.98340 1.01660 Alpha virt. eigenvalues -- 1.06270 1.10884 1.11575 1.14434 1.17304 Alpha virt. eigenvalues -- 1.19066 1.21366 1.26270 1.28297 1.30348 Alpha virt. eigenvalues -- 1.39420 1.39425 1.47792 1.48995 1.50919 Alpha virt. eigenvalues -- 1.58532 1.62199 1.64347 1.68471 1.70463 Alpha virt. eigenvalues -- 1.70814 1.71066 1.74897 1.75299 1.76025 Alpha virt. eigenvalues -- 1.80415 1.82725 1.83033 1.86341 1.86747 Alpha virt. eigenvalues -- 1.92171 1.95433 1.96243 1.96581 1.98470 Alpha virt. eigenvalues -- 2.02640 2.03328 2.05960 2.06126 2.10108 Alpha virt. eigenvalues -- 2.10345 2.13521 2.20950 2.21993 2.22731 Alpha virt. eigenvalues -- 2.24047 2.27073 2.29014 2.30060 2.36054 Alpha virt. eigenvalues -- 2.39372 2.40470 2.43587 2.43883 2.46792 Alpha virt. eigenvalues -- 2.47788 2.54226 2.59412 2.61424 2.65743 Alpha virt. eigenvalues -- 2.66305 2.69372 2.69575 2.70083 2.74810 Alpha virt. eigenvalues -- 2.77568 2.84217 2.86884 2.89205 2.92720 Alpha virt. eigenvalues -- 2.97422 3.13471 4.00056 4.17375 4.18046 Alpha virt. eigenvalues -- 4.26864 4.30015 4.42947 4.43203 4.56434 Alpha virt. eigenvalues -- 4.56628 4.71906 4.98233 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.14338 -19.14335 -10.27059 -10.23983 -10.23965 1 1 C 1S 0.00000 0.00003 -0.00001 -0.00007 -0.00007 2 2S -0.00002 0.00014 -0.00005 -0.00016 -0.00020 3 2PX 0.00001 -0.00004 -0.00001 0.00010 0.00014 4 2PY -0.00002 -0.00001 0.00002 0.00002 -0.00004 5 2PZ 0.00001 -0.00002 0.00004 0.00008 0.00002 6 3S 0.00018 -0.00080 0.00020 0.00044 0.00044 7 3PX -0.00015 0.00048 -0.00024 -0.00037 -0.00084 8 3PY -0.00011 0.00000 -0.00011 0.00007 0.00040 9 3PZ -0.00008 0.00009 -0.00002 -0.00036 -0.00081 10 4XX 0.00000 0.00002 0.00003 0.00001 0.00000 11 4YY 0.00000 0.00005 -0.00002 -0.00005 -0.00009 12 4ZZ 0.00001 0.00006 -0.00001 -0.00005 -0.00008 13 4XY 0.00001 0.00001 0.00001 -0.00002 0.00003 14 4XZ -0.00001 0.00001 -0.00002 0.00003 0.00006 15 4YZ 0.00000 0.00000 -0.00001 0.00002 0.00005 16 2 C 1S 0.00000 0.00002 0.00005 0.00129 0.00138 17 2S 0.00000 0.00009 0.00020 -0.00022 -0.00048 18 2PX 0.00000 -0.00007 0.00003 0.00008 -0.00020 19 2PY 0.00001 -0.00002 -0.00003 0.00004 0.00002 20 2PZ -0.00001 0.00002 0.00000 0.00000 -0.00030 21 3S -0.00013 0.00006 -0.00135 0.00319 0.00620 22 3PX 0.00005 0.00039 0.00021 -0.00170 -0.00283 23 3PY 0.00009 0.00014 0.00074 -0.00042 -0.00164 24 3PZ -0.00010 -0.00024 -0.00046 -0.00054 -0.00021 25 4XX -0.00002 0.00001 0.00001 -0.00021 -0.00013 26 4YY -0.00001 0.00003 0.00002 -0.00012 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0.00014 0.00000 -0.00005 -0.00017 0.00018 48 2PX -0.00004 0.00000 -0.00001 0.00011 -0.00013 49 2PY 0.00001 0.00002 -0.00002 -0.00002 -0.00004 50 2PZ -0.00002 0.00000 0.00004 0.00008 -0.00002 51 3S -0.00081 0.00008 0.00020 0.00047 -0.00041 52 3PX 0.00049 -0.00009 -0.00024 -0.00044 0.00081 53 3PY -0.00001 0.00011 0.00011 -0.00010 0.00039 54 3PZ 0.00010 -0.00006 -0.00002 -0.00043 0.00078 55 4XX 0.00002 0.00000 0.00003 0.00001 0.00000 56 4YY 0.00005 0.00001 -0.00002 -0.00006 0.00008 57 4ZZ 0.00006 0.00001 -0.00001 -0.00006 0.00008 58 4XY -0.00001 -0.00001 -0.00001 0.00002 0.00003 59 4XZ 0.00001 0.00000 -0.00002 0.00004 -0.00005 60 4YZ 0.00000 0.00000 0.00001 -0.00002 0.00005 61 5 H 1S -0.00002 0.00007 -0.00003 -0.00004 -0.00011 62 2S -0.00001 0.00005 0.00000 -0.00034 -0.00051 63 6 H 1S 0.00001 0.00000 0.00002 0.00000 0.00003 64 2S 0.00006 -0.00013 0.00009 0.00039 0.00061 65 7 H 1S 0.00007 -0.00001 -0.00003 -0.00005 0.00010 66 2S 0.00005 0.00000 0.00000 -0.00038 0.00048 67 8 H 1S 0.00000 0.00001 0.00002 0.00000 -0.00003 68 2S -0.00014 0.00004 0.00009 0.00043 -0.00058 69 9 C 1S -0.00001 0.00000 -0.00021 0.67416 0.72958 70 2S 0.00003 0.00016 -0.00042 0.03361 0.03778 71 2PX 0.00005 -0.00031 0.00001 -0.00036 -0.00026 72 2PY -0.00001 0.00013 0.00015 -0.00010 0.00002 73 2PZ -0.00003 0.00011 -0.00003 0.00037 0.00047 74 3S 0.00042 -0.00186 0.00126 -0.00963 -0.02596 75 3PX -0.00052 0.00141 -0.00063 -0.00022 0.00000 76 3PY -0.00005 -0.00046 -0.00049 -0.00091 0.00481 77 3PZ 0.00026 -0.00030 0.00088 -0.00140 -0.00475 78 4XX -0.00006 0.00023 0.00008 -0.00590 -0.00609 79 4YY -0.00006 0.00007 -0.00008 -0.00616 -0.00602 80 4ZZ -0.00002 0.00005 -0.00008 -0.00584 -0.00592 81 4XY 0.00000 -0.00010 0.00004 -0.00005 0.00001 82 4XZ 0.00001 -0.00008 -0.00013 -0.00006 -0.00005 83 4YZ 0.00001 0.00005 -0.00001 -0.00012 0.00001 84 10 C 1S 0.00000 -0.00001 -0.00021 0.72923 -0.67453 85 2S 0.00016 0.00004 -0.00042 0.03646 -0.03504 86 2PX -0.00031 0.00001 0.00001 -0.00038 0.00023 87 2PY -0.00013 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-0.00002 0.00002 0.00002 0.00017 -0.00024 108 3S 0.00003 0.00029 0.00100 0.00007 -0.00293 109 3PX 0.00000 -0.00004 -0.00004 0.00002 0.00005 110 3PY 0.00000 0.00010 -0.00010 0.00052 -0.00224 111 3PZ -0.00010 -0.00017 -0.00053 -0.00043 0.00101 112 4XX 0.00003 -0.00004 -0.00011 -0.00010 0.00016 113 4YY 0.00003 -0.00002 -0.00005 -0.00009 0.00019 114 4ZZ 0.00002 -0.00002 -0.00002 -0.00009 0.00015 115 4XY 0.00002 -0.00001 0.00001 -0.00007 0.00008 116 4XZ 0.00002 0.00001 -0.00001 0.00009 -0.00011 117 4YZ 0.00001 0.00000 0.00003 0.00003 0.00008 118 14 H 1S 0.00000 0.00001 0.00001 0.00009 -0.00009 119 2S 0.00006 0.00006 0.00000 0.00029 -0.00061 120 15 C 1S -0.00002 0.00000 -0.00006 -0.00011 -0.00021 121 2S -0.00005 -0.00004 -0.00013 -0.00025 -0.00059 122 2PX 0.00001 -0.00004 0.00006 0.00001 -0.00004 123 2PY 0.00002 0.00004 0.00004 0.00007 -0.00006 124 2PZ 0.00002 -0.00001 0.00002 0.00015 0.00025 125 3S 0.00028 0.00007 0.00100 -0.00016 0.00293 126 3PX -0.00004 0.00000 -0.00004 0.00002 -0.00005 127 3PY -0.00009 -0.00001 0.00010 -0.00034 -0.00227 128 3PZ -0.00016 -0.00012 -0.00053 -0.00035 -0.00104 129 4XX -0.00004 0.00002 -0.00011 -0.00008 -0.00017 130 4YY -0.00002 0.00003 -0.00005 -0.00008 -0.00020 131 4ZZ -0.00002 0.00002 -0.00002 -0.00008 -0.00015 132 4XY 0.00001 -0.00002 -0.00001 0.00006 0.00009 133 4XZ 0.00000 0.00002 -0.00001 0.00008 0.00012 134 4YZ 0.00000 -0.00001 -0.00003 -0.00003 0.00007 135 16 H 1S 0.00001 0.00000 0.00001 0.00008 0.00009 136 2S 0.00005 0.00007 0.00000 0.00024 0.00063 137 17 O 1S 0.99079 0.06172 -0.00010 -0.00007 0.00018 138 2S 0.02565 0.00164 -0.00015 -0.00014 0.00065 139 2PX 0.00034 0.00002 0.00009 -0.00008 0.00005 140 2PY 0.00078 0.00003 -0.00002 0.00000 0.00002 141 2PZ 0.00011 0.00002 -0.00005 0.00006 0.00001 142 3S 0.01310 0.00079 0.00201 0.00144 -0.00543 143 3PX 0.00039 -0.00010 -0.00064 0.00066 -0.00148 144 3PY 0.00042 0.00016 0.00003 -0.00032 -0.00064 145 3PZ -0.00010 0.00000 0.00033 -0.00035 -0.00001 146 4XX -0.00821 -0.00049 -0.00025 -0.00038 0.00054 147 4YY -0.00825 -0.00057 -0.00052 -0.00006 0.00048 148 4ZZ -0.00819 -0.00050 -0.00010 -0.00019 0.00040 149 4XY 0.00000 -0.00001 0.00015 -0.00008 0.00009 150 4XZ 0.00003 0.00003 0.00016 0.00021 -0.00026 151 4YZ -0.00003 0.00001 -0.00023 0.00001 -0.00009 152 18 O 1S -0.06171 0.99079 -0.00010 -0.00006 -0.00019 153 2S -0.00155 0.02566 -0.00015 -0.00009 -0.00066 154 2PX -0.00002 0.00034 0.00009 -0.00008 -0.00006 155 2PY 0.00007 -0.00078 0.00002 0.00000 0.00002 156 2PZ 0.00001 0.00012 -0.00005 0.00006 -0.00001 157 3S -0.00084 0.01310 0.00202 0.00101 0.00552 158 3PX -0.00015 0.00038 -0.00064 0.00054 0.00153 159 3PY -0.00011 -0.00044 -0.00003 0.00037 -0.00062 160 3PZ 0.00002 -0.00010 0.00033 -0.00035 -0.00002 161 4XX 0.00053 -0.00821 -0.00025 -0.00034 -0.00057 162 4YY 0.00046 -0.00826 -0.00052 -0.00002 -0.00049 163 4ZZ 0.00052 -0.00819 -0.00010 -0.00016 -0.00041 164 4XY 0.00001 0.00000 -0.00015 0.00007 0.00009 165 4XZ 0.00002 0.00003 0.00016 0.00019 0.00027 166 4YZ -0.00001 0.00003 0.00023 0.00000 -0.00009 167 19 H 1S 0.00000 0.00011 0.00005 -0.00020 0.00012 168 2S 0.00007 0.00008 0.00024 0.00146 0.00103 169 20 H 1S 0.00011 0.00001 0.00005 -0.00019 -0.00014 170 2S 0.00007 0.00008 0.00024 0.00154 -0.00091 171 21 C 1S 0.00002 0.00002 0.99307 0.00008 0.00000 172 2S 0.00022 0.00025 0.04861 -0.00070 -0.00003 173 2PX 0.00011 0.00013 0.00070 -0.00006 0.00000 174 2PY -0.00031 0.00027 0.00000 0.00001 -0.00018 175 2PZ -0.00014 -0.00016 -0.00055 -0.00008 0.00000 176 3S -0.00195 -0.00221 -0.01442 0.00286 0.00011 177 3PX -0.00037 -0.00042 -0.00115 0.00176 0.00007 178 3PY 0.00083 -0.00073 0.00000 0.00000 -0.00002 179 3PZ 0.00052 0.00059 0.00023 -0.00023 -0.00001 180 4XX 0.00008 0.00009 -0.00870 0.00004 0.00000 181 4YY 0.00027 0.00031 -0.00876 -0.00007 0.00000 182 4ZZ 0.00009 0.00010 -0.00873 -0.00012 0.00000 183 4XY -0.00010 0.00009 0.00000 0.00000 -0.00001 184 4XZ -0.00006 -0.00007 0.00003 -0.00019 -0.00001 185 4YZ 0.00014 -0.00012 0.00000 0.00000 -0.00002 186 22 H 1S 0.00010 0.00012 -0.00003 -0.00020 -0.00001 187 2S -0.00003 -0.00003 0.00288 -0.00057 -0.00002 188 23 H 1S 0.00012 0.00013 -0.00020 0.00000 0.00000 189 2S 0.00007 0.00008 0.00232 0.00038 0.00001 6 7 8 9 10 O O O O O Eigenvalues -- -10.19464 -10.19461 -10.18921 -10.18902 -10.18419 1 1 C 1S -0.01154 0.01242 0.70120 0.70308 0.00086 2 2S -0.00001 0.00038 0.03521 0.03604 -0.00030 3 2PX 0.00038 -0.00005 -0.00016 -0.00019 0.00003 4 2PY 0.00008 0.00002 -0.00003 -0.00008 0.00009 5 2PZ -0.00020 0.00003 0.00004 0.00003 -0.00016 6 3S -0.01028 0.00346 -0.00997 -0.01942 0.00095 7 3PX 0.00362 -0.00128 0.00082 0.00159 -0.00043 8 3PY 0.00115 0.00042 -0.00091 0.00307 -0.00010 9 3PZ -0.00143 0.00056 -0.00031 -0.00056 0.00090 10 4XX 0.00014 -0.00031 -0.00637 -0.00611 -0.00007 11 4YY 0.00020 -0.00023 -0.00663 -0.00597 -0.00013 12 4ZZ 0.00017 -0.00026 -0.00628 -0.00604 -0.00007 13 4XY -0.00013 0.00015 0.00007 -0.00003 0.00000 14 4XZ 0.00000 0.00004 0.00007 0.00007 -0.00009 15 4YZ 0.00007 -0.00007 -0.00002 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0.19150 111 3PZ 0.20704 112 4XX -0.02409 113 4YY 0.00405 114 4ZZ 0.00630 115 4XY 0.00568 116 4XZ 0.00254 117 4YZ 0.01465 118 14 H 1S 0.53337 119 2S 0.33319 120 15 C 1S 1.99212 121 2S 0.70565 122 2PX 0.57332 123 2PY 0.76832 124 2PZ 0.71969 125 3S 0.52822 126 3PX 0.42021 127 3PY 0.19150 128 3PZ 0.20704 129 4XX -0.02410 130 4YY 0.00406 131 4ZZ 0.00629 132 4XY 0.00568 133 4XZ 0.00255 134 4YZ 0.01465 135 16 H 1S 0.53337 136 2S 0.33318 137 17 O 1S 1.99239 138 2S 0.89556 139 2PX 0.87868 140 2PY 0.95712 141 2PZ 1.06399 142 3S 1.02998 143 3PX 0.48975 144 3PY 0.57324 145 3PZ 0.63215 146 4XX 0.00534 147 4YY -0.00318 148 4ZZ -0.01072 149 4XY 0.00715 150 4XZ 0.00326 151 4YZ 0.00529 152 18 O 1S 1.99239 153 2S 0.89557 154 2PX 0.87870 155 2PY 0.95699 156 2PZ 1.06399 157 3S 1.03007 158 3PX 0.48987 159 3PY 0.57321 160 3PZ 0.63216 161 4XX 0.00532 162 4YY -0.00318 163 4ZZ -0.01072 164 4XY 0.00715 165 4XZ 0.00326 166 4YZ 0.00529 167 19 H 1S 0.53438 168 2S 0.32832 169 20 H 1S 0.53437 170 2S 0.32836 171 21 C 1S 1.99201 172 2S 0.71262 173 2PX 0.71790 174 2PY 0.52616 175 2PZ 0.72049 176 3S 0.46065 177 3PX 0.23983 178 3PY 0.11454 179 3PZ 0.23532 180 4XX 0.01269 181 4YY 0.00213 182 4ZZ 0.01379 183 4XY 0.01652 184 4XZ 0.00732 185 4YZ 0.01949 186 22 H 1S 0.53951 187 2S 0.32553 188 23 H 1S 0.53927 189 2S 0.31519 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.119633 0.324288 -0.043296 0.350665 0.360639 0.365773 2 C 0.324288 5.078313 0.006069 -0.043300 -0.035467 -0.025614 3 C -0.043296 0.006069 5.078389 0.324294 0.001162 0.001586 4 C 0.350665 -0.043300 0.324294 5.119586 -0.033265 -0.031500 5 H 0.360639 -0.035467 0.001162 -0.033265 0.608065 -0.037336 6 H 0.365773 -0.025614 0.001586 -0.031500 -0.037336 0.590323 7 H -0.033266 0.001164 -0.035459 0.360639 -0.008947 0.004490 8 H -0.031501 0.001583 -0.025627 0.365773 0.004491 -0.010913 9 C -0.036231 0.340566 -0.047100 -0.015255 -0.004650 0.003855 10 C -0.015267 -0.047079 0.340561 -0.036227 0.001407 0.000212 11 H 0.005142 0.000119 0.369021 -0.035468 -0.000145 -0.000131 12 H -0.035477 0.369028 0.000118 0.005142 -0.001909 -0.002447 13 C -0.031500 -0.042507 0.358610 -0.031792 0.000990 0.002185 14 H -0.000074 0.005174 -0.044150 0.003128 0.000019 -0.000019 15 C -0.031780 0.358601 -0.042516 -0.031497 0.005333 -0.004828 16 H 0.003129 -0.044147 0.005173 -0.000074 -0.000189 0.000596 17 O 0.000216 0.000031 -0.050776 0.002983 0.000001 0.000001 18 O 0.002984 -0.050806 0.000023 0.000216 0.000057 -0.000063 19 H 0.000321 -0.057012 0.002815 0.000281 0.005103 -0.000217 20 H 0.000281 0.002811 -0.057043 0.000321 -0.000351 0.000020 21 C -0.000067 -0.000440 -0.000450 -0.000067 -0.000004 0.000002 22 H -0.000109 0.002881 0.002883 -0.000110 -0.000003 0.000002 23 H 0.000013 -0.000393 -0.000392 0.000013 0.000000 0.000000 7 8 9 10 11 12 1 C -0.033266 -0.031501 -0.036231 -0.015267 0.005142 -0.035477 2 C 0.001164 0.001583 0.340566 -0.047079 0.000119 0.369028 3 C -0.035459 -0.025627 -0.047100 0.340561 0.369021 0.000118 4 C 0.360639 0.365773 -0.015255 -0.036227 -0.035468 0.005142 5 H -0.008947 0.004491 -0.004650 0.001407 -0.000145 -0.001909 6 H 0.004490 -0.010913 0.003855 0.000212 -0.000131 -0.002447 7 H 0.608043 -0.037333 0.001406 -0.004649 -0.001912 -0.000145 8 H -0.037333 0.590334 0.000212 0.003856 -0.002446 -0.000131 9 C 0.001406 0.000212 4.900811 0.324415 0.005011 -0.035641 10 C -0.004649 0.003856 0.324415 4.900691 -0.035652 0.005010 11 H -0.001912 -0.002446 0.005011 -0.035652 0.604993 0.000002 12 H -0.000145 -0.000131 -0.035641 0.005010 0.000002 0.604999 13 C 0.005333 -0.004829 -0.027342 -0.026536 -0.036212 0.005950 14 H -0.000189 0.000596 0.000099 0.002320 -0.005898 -0.000128 15 C 0.000990 0.002187 -0.026548 -0.027350 0.005950 -0.036216 16 H 0.000019 -0.000019 0.002319 0.000099 -0.000128 -0.005899 17 O 0.000057 -0.000063 -0.036156 0.239203 0.000566 -0.000059 18 O 0.000001 0.000001 0.239147 -0.036113 -0.000059 0.000562 19 H -0.000350 0.000020 0.365956 -0.032250 -0.000145 -0.003874 20 H 0.005106 -0.000217 -0.032240 0.365956 -0.003871 -0.000145 21 C -0.000004 0.000002 -0.054743 -0.054751 -0.000357 -0.000357 22 H -0.000003 0.000002 0.000768 0.000755 0.000106 0.000105 23 H 0.000000 0.000000 0.003501 0.003511 -0.000002 -0.000002 13 14 15 16 17 18 1 C -0.031500 -0.000074 -0.031780 0.003129 0.000216 0.002984 2 C -0.042507 0.005174 0.358601 -0.044147 0.000031 -0.050806 3 C 0.358610 -0.044150 -0.042516 0.005173 -0.050776 0.000023 4 C -0.031792 0.003128 -0.031497 -0.000074 0.002983 0.000216 5 H 0.000990 0.000019 0.005333 -0.000189 0.000001 0.000057 6 H 0.002185 -0.000019 -0.004828 0.000596 0.000001 -0.000063 7 H 0.005333 -0.000189 0.000990 0.000019 0.000057 0.000001 8 H -0.004829 0.000596 0.002187 -0.000019 -0.000063 0.000001 9 C -0.027342 0.000099 -0.026548 0.002319 -0.036156 0.239147 10 C -0.026536 0.002320 -0.027350 0.000099 0.239203 -0.036113 11 H -0.036212 -0.005898 0.005950 -0.000128 0.000566 -0.000059 12 H 0.005950 -0.000128 -0.036216 -0.005899 -0.000059 0.000562 13 C 4.947639 0.369105 0.660045 -0.046762 0.005833 -0.001083 14 H 0.369105 0.589133 -0.046767 -0.006059 0.000197 -0.000030 15 C 0.660045 -0.046767 4.947612 0.369109 -0.001077 0.005851 16 H -0.046762 -0.006059 0.369109 0.589115 -0.000030 0.000197 17 O 0.005833 0.000197 -0.001077 -0.000030 8.276264 -0.048614 18 O -0.001083 -0.000030 0.005851 0.000197 -0.048614 8.276440 19 H 0.000677 0.000017 0.005469 -0.000168 0.002223 -0.042974 20 H 0.005469 -0.000168 0.000678 0.000017 -0.042975 0.002223 21 C -0.000451 -0.000157 -0.000454 -0.000156 0.254635 0.254587 22 H 0.001998 0.000419 0.001978 0.000417 -0.049084 -0.049123 23 H 0.000435 -0.000003 0.000436 -0.000003 -0.033384 -0.033356 19 20 21 22 23 1 C 0.000321 0.000281 -0.000067 -0.000109 0.000013 2 C -0.057012 0.002811 -0.000440 0.002881 -0.000393 3 C 0.002815 -0.057043 -0.000450 0.002883 -0.000392 4 C 0.000281 0.000321 -0.000067 -0.000110 0.000013 5 H 0.005103 -0.000351 -0.000004 -0.000003 0.000000 6 H -0.000217 0.000020 0.000002 0.000002 0.000000 7 H -0.000350 0.005106 -0.000004 -0.000003 0.000000 8 H 0.000020 -0.000217 0.000002 0.000002 0.000000 9 C 0.365956 -0.032240 -0.054743 0.000768 0.003501 10 C -0.032250 0.365956 -0.054751 0.000755 0.003511 11 H -0.000145 -0.003871 -0.000357 0.000106 -0.000002 12 H -0.003874 -0.000145 -0.000357 0.000105 -0.000002 13 C 0.000677 0.005469 -0.000451 0.001998 0.000435 14 H 0.000017 -0.000168 -0.000157 0.000419 -0.000003 15 C 0.005469 0.000678 -0.000454 0.001978 0.000436 16 H -0.000168 0.000017 -0.000156 0.000417 -0.000003 17 O 0.002223 -0.042975 0.254635 -0.049084 -0.033384 18 O -0.042974 0.002223 0.254587 -0.049123 -0.033356 19 H 0.615722 -0.004912 0.006335 -0.000474 0.000138 20 H -0.004912 0.615762 0.006338 -0.000474 0.000137 21 C 0.006335 0.006338 4.665014 0.353315 0.363701 22 H -0.000474 -0.000474 0.353315 0.656809 -0.058018 23 H 0.000138 0.000137 0.363701 -0.058018 0.608131 Mulliken charges: 1 1 C -0.274515 2 C -0.143864 3 C -0.143897 4 C -0.274488 5 H 0.135002 6 H 0.144025 7 H 0.135010 8 H 0.144022 9 C 0.127837 10 C 0.127876 11 H 0.131517 12 H 0.131514 13 C -0.115256 14 H 0.133436 15 C -0.115205 16 H 0.133446 17 O -0.519990 18 O -0.520071 19 H 0.137302 20 H 0.137276 21 C 0.208528 22 H 0.134958 23 H 0.145535 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.004512 2 C -0.012349 3 C -0.012380 4 C 0.004544 9 C 0.265138 10 C 0.265153 13 C 0.018180 15 C 0.018240 17 O -0.519990 18 O -0.520071 21 C 0.489022 Electronic spatial extent (au): = 1341.5717 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.7083 Y= -0.0007 Z= 0.1986 Tot= 1.7198 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.1554 YY= -66.7123 ZZ= -61.9964 XY= 0.0013 XZ= -2.0744 YZ= -0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2007 YY= -1.7576 ZZ= 2.9583 XY= 0.0013 XZ= -2.0744 YZ= -0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -21.7872 YYY= 0.0015 ZZZ= -1.9856 XYY= 6.9863 XXY= -0.0012 XXZ= 3.6115 XZZ= -5.4036 YZZ= -0.0002 YYZ= 1.8678 XYZ= 0.0017 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -888.7838 YYYY= -449.8496 ZZZZ= -349.9152 XXXY= 0.0086 XXXZ= -5.3722 YYYX= 0.0076 YYYZ= 0.0067 ZZZX= 2.1571 ZZZY= -0.0009 XXYY= -251.4146 XXZZ= -221.3387 YYZZ= -127.8375 XXYZ= -0.0013 YYXZ= 1.2589 ZZXY= -0.0044 N-N= 6.733970513111D+02 E-N=-2.512012580068D+03 KE= 4.958019989217D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.143380 29.026920 2 O -19.143348 29.026906 3 O -10.270588 15.889595 4 O -10.239833 15.887631 5 O -10.239653 15.895880 6 O -10.194640 15.894942 7 O -10.194612 15.886123 8 O -10.189210 15.882904 9 O -10.189020 15.889560 10 O -10.184189 15.875338 11 O -10.183353 15.888553 12 O -1.062235 2.255702 13 O -0.974959 2.721700 14 O -0.862064 1.367236 15 O -0.749325 1.502969 16 O -0.749023 1.587983 17 O -0.740845 1.500543 18 O -0.635667 1.702786 19 O -0.608679 1.633276 20 O -0.593054 1.371555 21 O -0.591979 1.505077 22 O -0.525709 0.966498 23 O -0.496559 1.162650 24 O -0.496083 1.535450 25 O -0.476896 1.404463 26 O -0.461115 1.153836 27 O -0.430309 1.516198 28 O -0.424496 1.176214 29 O -0.412468 1.269389 30 O -0.399803 1.305150 31 O -0.388187 1.490771 32 O -0.380015 1.269046 33 O -0.375230 1.496661 34 O -0.349140 1.575718 35 O -0.341709 1.545758 36 O -0.316986 2.236810 37 O -0.306497 1.454498 38 O -0.304426 1.567437 39 O -0.263373 1.625864 40 O -0.254028 2.189999 41 O -0.232293 1.765408 42 V 0.014632 1.386278 43 V 0.076398 0.914559 44 V 0.090341 1.350702 45 V 0.118434 0.915316 46 V 0.120906 1.818029 47 V 0.138066 1.111922 48 V 0.138633 1.073285 49 V 0.140877 1.174481 50 V 0.159247 1.440240 51 V 0.160327 1.268246 52 V 0.164324 1.639751 53 V 0.181093 1.309734 54 V 0.183490 1.196028 55 V 0.193284 1.293627 56 V 0.202962 1.863525 57 V 0.209763 1.605820 58 V 0.220310 1.615957 59 V 0.225127 1.275741 60 V 0.232739 2.131659 61 V 0.239139 1.404548 62 V 0.253647 1.723287 63 V 0.287025 2.019203 64 V 0.305803 2.089588 65 V 0.343170 1.933331 66 V 0.408013 2.415037 67 V 0.412372 1.913283 68 V 0.482756 1.607588 69 V 0.506929 2.122519 70 V 0.526600 1.946273 71 V 0.533443 1.863791 72 V 0.535165 2.535491 73 V 0.560520 2.156052 74 V 0.565124 2.152272 75 V 0.580665 1.930825 76 V 0.598615 2.466530 77 V 0.604602 2.212007 78 V 0.615491 2.524808 79 V 0.636326 2.137812 80 V 0.642304 2.751847 81 V 0.655606 2.567158 82 V 0.685594 2.595715 83 V 0.686626 2.198206 84 V 0.706763 2.310279 85 V 0.731024 2.093316 86 V 0.748737 2.239236 87 V 0.792490 2.422680 88 V 0.804161 2.458998 89 V 0.819132 2.390383 90 V 0.821387 2.792956 91 V 0.840736 2.597171 92 V 0.842270 2.616503 93 V 0.850294 2.702229 94 V 0.852779 2.618868 95 V 0.859708 2.396764 96 V 0.867678 2.727289 97 V 0.885373 2.435689 98 V 0.891018 2.855393 99 V 0.900763 2.620600 100 V 0.915156 2.574231 101 V 0.933421 2.637362 102 V 0.947332 2.710177 103 V 0.952824 2.742722 104 V 0.972303 2.646001 105 V 0.983403 2.473046 106 V 1.016605 2.588720 107 V 1.062701 2.430988 108 V 1.108840 2.953798 109 V 1.115750 2.582010 110 V 1.144342 2.618179 111 V 1.173044 2.461274 112 V 1.190660 2.699999 113 V 1.213662 2.298583 114 V 1.262702 2.375697 115 V 1.282966 2.653220 116 V 1.303479 2.449079 117 V 1.394202 2.880010 118 V 1.394254 2.961348 119 V 1.477919 2.625220 120 V 1.489949 2.640567 121 V 1.509186 2.693315 122 V 1.585320 2.838482 123 V 1.621991 2.816981 124 V 1.643467 2.805852 125 V 1.684711 2.915429 126 V 1.704628 2.920795 127 V 1.708144 3.023107 128 V 1.710657 3.001020 129 V 1.748970 3.081512 130 V 1.752993 3.012883 131 V 1.760246 3.011856 132 V 1.804150 3.120345 133 V 1.827252 3.128588 134 V 1.830330 3.007476 135 V 1.863413 3.133995 136 V 1.867471 3.528783 137 V 1.921714 3.402989 138 V 1.954334 3.383111 139 V 1.962432 3.270948 140 V 1.965807 3.687734 141 V 1.984700 3.646294 142 V 2.026397 3.626833 143 V 2.033280 3.577383 144 V 2.059604 3.696913 145 V 2.061262 3.435878 146 V 2.101079 3.471533 147 V 2.103448 3.448399 148 V 2.135208 3.676559 149 V 2.209500 3.850978 150 V 2.219926 3.608501 151 V 2.227309 3.693719 152 V 2.240469 3.928944 153 V 2.270726 3.666025 154 V 2.290141 3.603544 155 V 2.300597 3.686065 156 V 2.360542 3.795015 157 V 2.393723 3.832852 158 V 2.404701 3.766894 159 V 2.435873 3.868929 160 V 2.438833 3.878270 161 V 2.467921 3.905525 162 V 2.477880 3.933250 163 V 2.542257 4.019988 164 V 2.594124 4.087654 165 V 2.614245 4.249481 166 V 2.657426 4.208989 167 V 2.663049 4.129026 168 V 2.693722 4.168813 169 V 2.695746 4.199848 170 V 2.700827 4.188825 171 V 2.748095 4.371655 172 V 2.775678 4.305522 173 V 2.842172 4.448603 174 V 2.868836 4.656398 175 V 2.892047 4.605701 176 V 2.927203 4.640538 177 V 2.974216 4.520353 178 V 3.134706 5.056598 179 V 4.000563 10.710825 180 V 4.173747 10.586145 181 V 4.180458 10.209926 182 V 4.268642 10.215825 183 V 4.300155 10.339624 184 V 4.429467 10.540354 185 V 4.432033 10.746405 186 V 4.564335 10.571622 187 V 4.566285 10.657449 188 V 4.719061 11.136438 189 V 4.982329 11.915030 Total kinetic energy from orbitals= 4.958019989216D+02 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 0.008718282 0.008374969 -0.000718115 2 6 0.001140543 0.001562087 -0.004360473 3 6 0.001079072 -0.001546627 -0.004371477 4 6 0.008731567 -0.008367470 -0.000687414 5 1 -0.001655363 -0.000842178 0.002923582 6 1 -0.005076224 -0.001277299 -0.003086053 7 1 -0.001656578 0.000836328 0.002907321 8 1 -0.005081691 0.001277177 -0.003098336 9 6 -0.013512670 0.006367609 0.003722526 10 6 -0.013439377 -0.006331874 0.003657836 11 1 -0.000198845 0.008756923 -0.001308670 12 1 -0.000212879 -0.008768023 -0.001313675 13 6 -0.000470508 0.003033640 -0.006780629 14 1 -0.000522166 0.000145758 0.007349668 15 6 -0.000472179 -0.003038151 -0.006802696 16 1 -0.000523267 -0.000142140 0.007354206 17 8 -0.002043511 0.011940663 0.005458092 18 8 -0.002032184 -0.012028713 0.005419011 19 1 0.006662570 -0.005529892 0.005115929 20 1 0.006635009 0.005543467 0.005142676 21 6 0.020154337 0.000026987 -0.023241462 22 1 -0.007720073 -0.000018110 -0.001507950 23 1 0.001496137 0.000024868 0.008226103 ------------------------------------------------------------------- Cartesian Forces: Max 0.023241462 RMS 0.006505175 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014000907 RMS 0.002963651 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 --- 0.00364 0.00621 0.01207 0.01320 0.01623 Eigenvalues --- 0.01902 0.01918 0.02697 0.03167 0.03626 Eigenvalues --- 0.03986 0.04480 0.04521 0.04908 0.04912 Eigenvalues --- 0.04916 0.05037 0.05515 0.06869 0.07309 Eigenvalues --- 0.07634 0.07753 0.07843 0.07857 0.08367 Eigenvalues --- 0.08524 0.08781 0.09458 0.10155 0.10226 Eigenvalues --- 0.11378 0.11856 0.12319 0.16000 0.16000 Eigenvalues --- 0.16727 0.18435 0.20527 0.23536 0.24175 Eigenvalues --- 0.25530 0.25753 0.27097 0.27427 0.28075 Eigenvalues --- 0.30088 0.32903 0.32904 0.33011 0.33017 Eigenvalues --- 0.33193 0.33196 0.33377 0.33381 0.33787 Eigenvalues --- 0.33887 0.35831 0.36043 0.36217 0.36218 Eigenvalues --- 0.39002 0.39089 0.50955 RFO step: Lambda=-7.61217330D-03 EMin= 3.63899287D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03183416 RMS(Int)= 0.00079436 Iteration 2 RMS(Cart)= 0.00076410 RMS(Int)= 0.00031464 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00031464 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93758 0.00090 0.00000 0.00465 0.00464 2.94222 R2 2.92253 0.00292 0.00000 0.01424 0.01422 2.93675 R3 2.08394 -0.00319 0.00000 -0.00934 -0.00934 2.07460 R4 2.08709 -0.00601 0.00000 -0.01770 -0.01770 2.06940 R5 2.93521 -0.00284 0.00000 -0.01021 -0.01010 2.92511 R6 2.09223 -0.00881 0.00000 -0.02617 -0.02617 2.06606 R7 2.86171 -0.00007 0.00000 -0.00162 -0.00175 2.85996 R8 2.93752 0.00092 0.00000 0.00468 0.00467 2.94219 R9 2.93538 -0.00285 0.00000 -0.01030 -0.01018 2.92519 R10 2.09220 -0.00880 0.00000 -0.02614 -0.02614 2.06606 R11 2.86167 -0.00007 0.00000 -0.00158 -0.00172 2.85995 R12 2.08388 -0.00317 0.00000 -0.00929 -0.00929 2.07459 R13 2.08713 -0.00602 0.00000 -0.01773 -0.01773 2.06940 R14 2.94546 -0.00407 0.00000 -0.01624 -0.01606 2.92939 R15 2.72914 -0.00613 0.00000 -0.01561 -0.01565 2.71349 R16 2.09021 -0.00680 0.00000 -0.02013 -0.02013 2.07009 R17 2.72879 -0.00608 0.00000 -0.01545 -0.01550 2.71329 R18 2.09031 -0.00683 0.00000 -0.02021 -0.02021 2.07010 R19 2.03744 0.00585 0.00000 0.01582 0.01582 2.05326 R20 2.53485 -0.00476 0.00000 -0.01007 -0.01040 2.52445 R21 2.03743 0.00585 0.00000 0.01583 0.01583 2.05325 R22 2.72095 -0.01397 0.00000 -0.03401 -0.03386 2.68709 R23 2.72115 -0.01400 0.00000 -0.03409 -0.03395 2.68720 R24 2.07691 -0.00302 0.00000 -0.00873 -0.00873 2.06817 R25 2.07521 -0.00351 0.00000 -0.01013 -0.01013 2.06507 A1 1.91813 -0.00160 0.00000 -0.01081 -0.01082 1.90730 A2 1.92595 -0.00036 0.00000 -0.01050 -0.01054 1.91541 A3 1.90655 0.00021 0.00000 0.00166 0.00172 1.90827 A4 1.93435 0.00067 0.00000 0.00214 0.00203 1.93638 A5 1.92458 0.00121 0.00000 0.01303 0.01297 1.93755 A6 1.85325 -0.00006 0.00000 0.00514 0.00510 1.85835 A7 1.85028 0.00148 0.00000 0.00695 0.00684 1.85711 A8 1.94968 -0.00170 0.00000 -0.01087 -0.01084 1.93884 A9 1.87229 0.00145 0.00000 0.01382 0.01383 1.88612 A10 1.92732 -0.00052 0.00000 -0.01255 -0.01262 1.91469 A11 1.90148 -0.00121 0.00000 0.00079 0.00086 1.90234 A12 1.95856 0.00058 0.00000 0.00292 0.00283 1.96139 A13 1.85025 0.00148 0.00000 0.00692 0.00681 1.85706 A14 1.94978 -0.00170 0.00000 -0.01093 -0.01090 1.93888 A15 1.87226 0.00145 0.00000 0.01381 0.01382 1.88608 A16 1.92714 -0.00052 0.00000 -0.01246 -0.01253 1.91461 A17 1.90151 -0.00120 0.00000 0.00086 0.00093 1.90244 A18 1.95866 0.00058 0.00000 0.00286 0.00277 1.96143 A19 1.91811 -0.00160 0.00000 -0.01080 -0.01081 1.90730 A20 1.93435 0.00068 0.00000 0.00216 0.00204 1.93639 A21 1.92455 0.00120 0.00000 0.01303 0.01298 1.93753 A22 1.92603 -0.00037 0.00000 -0.01053 -0.01057 1.91546 A23 1.90648 0.00021 0.00000 0.00169 0.00174 1.90822 A24 1.85328 -0.00006 0.00000 0.00512 0.00508 1.85836 A25 1.91424 0.00013 0.00000 -0.00344 -0.00355 1.91068 A26 1.94912 0.00290 0.00000 0.03656 0.03646 1.98558 A27 1.95563 -0.00292 0.00000 -0.03972 -0.04116 1.91446 A28 1.83181 -0.00145 0.00000 0.00245 0.00221 1.83401 A29 1.99425 -0.00024 0.00000 -0.02971 -0.03103 1.96322 A30 1.81320 0.00195 0.00000 0.04149 0.04228 1.85548 A31 1.91425 0.00012 0.00000 -0.00348 -0.00359 1.91066 A32 1.94949 0.00289 0.00000 0.03640 0.03630 1.98579 A33 1.95531 -0.00291 0.00000 -0.03957 -0.04101 1.91430 A34 1.83171 -0.00144 0.00000 0.00257 0.00233 1.83404 A35 1.99420 -0.00024 0.00000 -0.02967 -0.03098 1.96321 A36 1.81332 0.00194 0.00000 0.04135 0.04213 1.85545 A37 2.07704 0.00461 0.00000 0.03021 0.03019 2.10723 A38 2.00110 -0.00010 0.00000 -0.00594 -0.00591 1.99518 A39 2.20505 -0.00452 0.00000 -0.02426 -0.02428 2.18077 A40 2.00108 -0.00009 0.00000 -0.00593 -0.00589 1.99519 A41 2.07700 0.00461 0.00000 0.03022 0.03020 2.10720 A42 2.20510 -0.00452 0.00000 -0.02429 -0.02431 2.18079 A43 1.90018 -0.00079 0.00000 -0.01085 -0.01062 1.88956 A44 1.90002 -0.00075 0.00000 -0.01070 -0.01047 1.88955 A45 1.85458 0.00463 0.00000 0.02663 0.02630 1.88088 A46 1.91565 0.00084 0.00000 0.00883 0.00854 1.92419 A47 1.87237 0.00104 0.00000 0.01733 0.01666 1.88903 A48 1.91529 0.00086 0.00000 0.00905 0.00877 1.92406 A49 1.87280 0.00101 0.00000 0.01700 0.01632 1.88912 A50 2.02514 -0.00735 0.00000 -0.07064 -0.07062 1.95452 D1 -1.07431 0.00015 0.00000 -0.00578 -0.00601 -1.08032 D2 3.10860 0.00081 0.00000 0.01125 0.01113 3.11973 D3 0.95543 0.00017 0.00000 0.00507 0.00512 0.96055 D4 1.06408 -0.00032 0.00000 -0.01733 -0.01742 1.04666 D5 -1.03619 0.00034 0.00000 -0.00029 -0.00029 -1.03648 D6 3.09382 -0.00030 0.00000 -0.00647 -0.00629 3.08753 D7 3.09524 -0.00047 0.00000 -0.01615 -0.01630 3.07894 D8 0.99497 0.00019 0.00000 0.00089 0.00084 0.99581 D9 -1.15821 -0.00045 0.00000 -0.00529 -0.00517 -1.16337 D10 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D11 2.13370 -0.00109 0.00000 -0.01916 -0.01915 2.11455 D12 -2.10247 -0.00001 0.00000 -0.00347 -0.00341 -2.10588 D13 -2.13323 0.00109 0.00000 0.01914 0.01913 -2.11410 D14 0.00028 0.00000 0.00000 -0.00002 -0.00002 0.00026 D15 2.04730 0.00109 0.00000 0.01567 0.01572 2.06301 D16 2.10296 0.00001 0.00000 0.00344 0.00338 2.10634 D17 -2.04671 -0.00109 0.00000 -0.01573 -0.01578 -2.06249 D18 0.00030 0.00000 0.00000 -0.00004 -0.00004 0.00027 D19 1.07148 0.00100 0.00000 0.01062 0.01076 1.08225 D20 3.09460 0.00101 0.00000 0.03310 0.03334 3.12795 D21 -1.16255 0.00346 0.00000 0.08332 0.08278 -1.07977 D22 -3.09695 -0.00044 0.00000 -0.00529 -0.00518 -3.10213 D23 -1.07383 -0.00043 0.00000 0.01720 0.01740 -1.05643 D24 0.95220 0.00202 0.00000 0.06742 0.06684 1.01904 D25 -0.93845 -0.00087 0.00000 -0.00938 -0.00933 -0.94778 D26 1.08468 -0.00086 0.00000 0.01311 0.01324 1.09792 D27 3.11071 0.00160 0.00000 0.06333 0.06268 -3.10980 D28 -1.00637 -0.00104 0.00000 -0.00755 -0.00760 -1.01397 D29 2.13530 -0.00098 0.00000 -0.00971 -0.00976 2.12555 D30 0.98928 0.00083 0.00000 0.00811 0.00814 0.99742 D31 -2.15223 0.00089 0.00000 0.00595 0.00598 -2.14625 D32 3.12910 -0.00028 0.00000 -0.00532 -0.00539 3.12371 D33 -0.01240 -0.00023 0.00000 -0.00748 -0.00755 -0.01996 D34 1.07404 -0.00015 0.00000 0.00585 0.00607 1.08011 D35 -1.06440 0.00032 0.00000 0.01739 0.01749 -1.04691 D36 -3.09560 0.00048 0.00000 0.01624 0.01638 -3.07922 D37 -3.10905 -0.00081 0.00000 -0.01113 -0.01100 -3.12006 D38 1.03570 -0.00034 0.00000 0.00041 0.00041 1.03611 D39 -0.99551 -0.00018 0.00000 -0.00074 -0.00069 -0.99620 D40 -0.95571 -0.00018 0.00000 -0.00507 -0.00512 -0.96083 D41 -3.09415 0.00029 0.00000 0.00647 0.00629 -3.08785 D42 1.15784 0.00045 0.00000 0.00532 0.00519 1.16303 D43 -1.07174 -0.00100 0.00000 -0.01075 -0.01089 -1.08263 D44 -3.09497 -0.00102 0.00000 -0.03327 -0.03351 -3.12848 D45 1.16199 -0.00346 0.00000 -0.08329 -0.08275 1.07925 D46 3.09669 0.00044 0.00000 0.00520 0.00508 3.10177 D47 1.07346 0.00042 0.00000 -0.01733 -0.01753 1.05592 D48 -0.95276 -0.00202 0.00000 -0.06734 -0.06677 -1.01953 D49 0.93815 0.00087 0.00000 0.00925 0.00921 0.94736 D50 -1.08508 0.00084 0.00000 -0.01328 -0.01341 -1.09849 D51 -3.11130 -0.00159 0.00000 -0.06329 -0.06264 3.10924 D52 -2.13523 0.00098 0.00000 0.00972 0.00977 -2.12546 D53 1.00637 0.00104 0.00000 0.00753 0.00757 1.01394 D54 2.15234 -0.00089 0.00000 -0.00594 -0.00597 2.14637 D55 -0.98925 -0.00084 0.00000 -0.00813 -0.00816 -0.99741 D56 0.01265 0.00022 0.00000 0.00737 0.00744 0.02009 D57 -3.12894 0.00028 0.00000 0.00518 0.00525 -3.12369 D58 0.00020 0.00001 0.00000 0.00009 0.00009 0.00029 D59 2.09677 0.00267 0.00000 0.04274 0.04261 2.13938 D60 -2.21176 0.00401 0.00000 0.07952 0.07917 -2.13259 D61 -2.09598 -0.00266 0.00000 -0.04269 -0.04256 -2.13854 D62 0.00059 0.00000 0.00000 -0.00004 -0.00004 0.00055 D63 1.97524 0.00134 0.00000 0.03674 0.03651 2.01176 D64 2.21261 -0.00401 0.00000 -0.07955 -0.07921 2.13341 D65 -1.97400 -0.00135 0.00000 -0.03690 -0.03669 -2.01069 D66 0.00065 -0.00001 0.00000 -0.00013 -0.00013 0.00052 D67 -1.81306 -0.00155 0.00000 -0.03122 -0.03133 -1.84439 D68 0.25979 -0.00075 0.00000 -0.01475 -0.01448 0.24531 D69 2.35900 -0.00077 0.00000 -0.02828 -0.02904 2.32996 D70 1.81220 0.00155 0.00000 0.03127 0.03138 1.84358 D71 -0.26080 0.00075 0.00000 0.01485 0.01458 -0.24622 D72 -2.35997 0.00078 0.00000 0.02836 0.02911 -2.33086 D73 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D74 3.14157 -0.00007 0.00000 0.00236 0.00227 -3.13934 D75 -3.14152 0.00006 0.00000 -0.00238 -0.00229 3.13937 D76 -0.00002 0.00000 0.00000 -0.00002 -0.00002 -0.00004 D77 0.42753 0.00030 0.00000 -0.01756 -0.01740 0.41012 D78 -1.64228 -0.00380 0.00000 -0.04809 -0.04825 -1.69054 D79 2.42648 0.00413 0.00000 0.02256 0.02297 2.44945 D80 -0.42707 -0.00031 0.00000 0.01749 0.01733 -0.40974 D81 1.64298 0.00377 0.00000 0.04786 0.04802 1.69101 D82 -2.42572 -0.00416 0.00000 -0.02288 -0.02329 -2.44901 Item Value Threshold Converged? Maximum Force 0.014001 0.000450 NO RMS Force 0.002964 0.000300 NO Maximum Displacement 0.176971 0.001800 NO RMS Displacement 0.031876 0.001200 NO Predicted change in Energy=-4.146139D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.041482 0.776765 -0.552097 2 6 0 0.729529 1.291176 0.109928 3 6 0 0.729364 -1.291059 0.110807 4 6 0 2.041454 -0.777296 -0.551414 5 1 0 2.119370 1.168778 -1.574590 6 1 0 2.903234 1.169669 -0.002366 7 1 0 2.119591 -1.170219 -1.573535 8 1 0 2.903053 -1.169726 -0.001102 9 6 0 -0.435270 0.774938 -0.769132 10 6 0 -0.435239 -0.775231 -0.768828 11 1 0 0.708346 -2.383585 0.146486 12 1 0 0.708753 2.383729 0.144929 13 6 0 0.622170 -0.667414 1.485587 14 1 0 0.554881 -1.289526 2.373851 15 6 0 0.622308 0.668468 1.485137 16 1 0 0.555111 1.291209 2.372963 17 8 0 -1.734820 -1.148776 -0.286011 18 8 0 -1.734703 1.148618 -0.285712 19 1 0 -0.350124 1.193672 -1.777798 20 1 0 -0.349550 -1.194351 -1.777296 21 6 0 -2.343033 -0.000160 0.290778 22 1 0 -2.199747 -0.000234 1.375789 23 1 0 -3.401191 -0.000134 0.017853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.556957 0.000000 3 C 2.537122 2.582235 0.000000 4 C 1.554061 2.537143 1.556942 0.000000 5 H 1.097831 2.187291 3.289905 2.200037 0.000000 6 H 1.095077 2.179992 3.285377 2.198816 1.756795 7 H 2.200042 3.290104 2.187313 1.097827 2.338997 8 H 2.198801 3.285205 2.179947 1.095079 2.925512 9 C 2.486244 1.547904 2.529626 2.931039 2.707408 10 C 2.930838 2.529612 1.547946 2.486219 3.309751 11 H 3.500440 3.675004 1.093311 2.201002 4.191942 12 H 2.200987 1.093310 3.675004 3.500437 2.534303 13 C 2.872674 2.395838 1.513421 2.485119 3.870128 14 H 3.878236 3.437423 2.269761 3.321063 4.907247 15 C 2.485177 1.513427 2.395828 2.872586 3.442882 16 H 3.321134 2.269747 3.437415 3.878133 4.247950 17 O 4.247230 3.490437 2.499982 3.803772 4.678277 18 O 3.803789 2.499859 3.490111 4.247247 4.063926 19 H 2.719547 2.176848 3.302425 3.332924 2.477966 20 H 3.332184 3.302101 2.176773 2.719122 3.423600 21 C 4.531889 3.337798 3.337429 4.531772 4.975847 22 H 4.723187 3.442500 3.441816 4.722894 5.359673 23 H 5.527306 4.328835 4.328581 5.527245 5.863346 6 7 8 9 10 6 H 0.000000 7 H 2.925362 0.000000 8 H 2.339395 1.756804 0.000000 9 C 3.448093 3.310289 3.939033 0.000000 10 C 3.938972 2.707531 3.448075 1.550169 0.000000 11 H 4.179151 2.534234 2.512364 3.481735 2.175406 12 H 2.512246 4.192150 4.178913 2.175432 3.481766 13 C 3.285138 3.442863 2.768572 2.877901 2.492414 14 H 4.148351 4.247871 3.341955 3.888542 3.334857 15 C 2.768843 3.870155 3.284762 2.492296 2.878026 16 H 3.342252 4.907247 4.147917 3.334690 3.888679 17 O 5.192994 4.063823 4.646663 2.371268 1.435813 18 O 4.646631 4.678790 5.192735 1.435918 2.371329 19 H 3.706356 3.424792 4.396073 1.095443 2.214011 20 H 4.395403 2.477652 3.706063 2.214010 1.095451 21 C 5.383098 4.975913 5.382796 2.315976 2.315853 22 H 5.413723 5.359483 5.413142 2.883567 2.883312 23 H 6.412068 5.863501 6.411848 3.164929 3.164888 11 12 13 14 15 11 H 0.000000 12 H 4.767314 0.000000 13 C 2.178499 3.333817 0.000000 14 H 2.486296 4.299369 1.086538 0.000000 15 C 3.333829 2.178474 1.335883 2.151303 0.000000 16 H 4.299395 2.486231 2.151311 2.580736 1.086535 17 O 2.771437 4.316868 2.987586 3.512464 3.463437 18 O 4.316450 2.771539 3.462704 4.273174 2.986963 19 H 4.197618 2.496865 3.880552 4.921534 3.445027 20 H 2.496870 4.197334 3.445041 4.249597 3.880473 21 C 3.874590 3.875254 3.265765 3.794675 3.266007 22 H 3.955825 3.956977 2.901792 3.200996 2.902260 23 H 4.752439 4.752956 4.334390 4.781607 4.334570 16 17 18 19 20 16 H 0.000000 17 O 4.274044 0.000000 18 O 3.511714 2.297394 0.000000 19 H 4.249445 3.103204 2.036028 0.000000 20 H 4.921491 2.035922 3.103704 2.388023 0.000000 21 C 3.795044 1.421945 1.422004 3.110615 3.110787 22 H 3.201784 2.072893 2.072851 3.845988 3.845919 23 H 4.781886 2.046584 2.046696 3.736114 3.736473 21 22 23 21 C 0.000000 22 H 1.094431 0.000000 23 H 1.092789 1.813135 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.038883 0.776633 -0.566275 2 6 0 0.730789 1.291153 0.103259 3 6 0 0.730490 -1.291082 0.104288 4 6 0 2.038775 -0.777428 -0.565503 5 1 0 2.110906 1.168583 -1.589223 6 1 0 2.903805 1.169522 -0.021536 7 1 0 2.111007 -1.170414 -1.588033 8 1 0 2.903505 -1.169872 -0.020135 9 6 0 -0.439078 0.774927 -0.769053 10 6 0 -0.439129 -0.775241 -0.768659 11 1 0 0.709619 -2.383605 0.140151 12 1 0 0.710273 2.383709 0.138316 13 6 0 0.631243 -0.667352 1.479627 14 1 0 0.569034 -1.289410 2.368299 15 6 0 0.631451 0.668530 1.479099 16 1 0 0.569398 1.291326 2.367261 17 8 0 -1.735929 -1.148689 -0.278349 18 8 0 -1.735687 1.148706 -0.278183 19 1 0 -0.359716 1.193599 -1.778216 20 1 0 -0.359267 -1.194424 -1.777579 21 6 0 -2.340750 -0.000006 0.301865 22 1 0 -2.191223 -0.000026 1.386033 23 1 0 -3.400462 0.000061 0.035034 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0390661 1.1590948 1.0567768 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.1561014548 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.06D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\exercise 2\endo product minimised B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000030 -0.003037 0.000021 Ang= 0.35 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.585292542 A.U. after 11 cycles NFock= 11 Conv=0.38D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000729446 0.001053404 -0.000620022 2 6 0.000139964 0.000414005 0.000879946 3 6 0.000117650 -0.000415549 0.000872892 4 6 0.000737191 -0.001051936 -0.000614160 5 1 -0.000554159 -0.000227812 0.000033711 6 1 -0.000690609 -0.000213169 0.000188284 7 1 -0.000555811 0.000227308 0.000032152 8 1 -0.000690012 0.000213060 0.000185417 9 6 -0.005371596 0.002339775 0.001617663 10 6 -0.005320918 -0.002330217 0.001588578 11 1 0.000088342 -0.000379689 -0.000024278 12 1 0.000082787 0.000379315 -0.000028450 13 6 -0.000043766 -0.003881244 -0.001271974 14 1 -0.000090536 0.001080157 0.000856610 15 6 -0.000044120 0.003882303 -0.001279259 16 1 -0.000090130 -0.001080623 0.000859727 17 8 0.003077991 0.005452332 0.001092778 18 8 0.003097220 -0.005484710 0.001070053 19 1 0.001189162 -0.000416400 -0.000783718 20 1 0.001183702 0.000419857 -0.000780125 21 6 0.007227498 0.000021552 -0.008433793 22 1 -0.002040165 -0.000004809 0.002531877 23 1 -0.002179132 0.000003090 0.002026092 ------------------------------------------------------------------- Cartesian Forces: Max 0.008433793 RMS 0.002242321 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005059823 RMS 0.000915022 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.41D-03 DEPred=-4.15D-03 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 3.12D-01 DXNew= 5.0454D-01 9.3603D-01 Trust test= 1.06D+00 RLast= 3.12D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00366 0.00626 0.01178 0.01314 0.01619 Eigenvalues --- 0.01864 0.01959 0.02899 0.03153 0.03704 Eigenvalues --- 0.04214 0.04485 0.04571 0.04869 0.04893 Eigenvalues --- 0.04934 0.05012 0.05471 0.06583 0.07023 Eigenvalues --- 0.07456 0.07570 0.07730 0.07739 0.08343 Eigenvalues --- 0.08369 0.08825 0.09281 0.09748 0.10087 Eigenvalues --- 0.11664 0.12082 0.12382 0.15458 0.16000 Eigenvalues --- 0.16861 0.18496 0.20634 0.23436 0.24216 Eigenvalues --- 0.25526 0.25745 0.27028 0.27414 0.28053 Eigenvalues --- 0.30104 0.32001 0.32904 0.32975 0.33014 Eigenvalues --- 0.33183 0.33195 0.33357 0.33379 0.33847 Eigenvalues --- 0.34379 0.34772 0.35893 0.36217 0.36250 Eigenvalues --- 0.38948 0.39037 0.51770 RFO step: Lambda=-5.06967122D-04 EMin= 3.65840116D-03 Quartic linear search produced a step of 0.17010. Iteration 1 RMS(Cart)= 0.00720212 RMS(Int)= 0.00008185 Iteration 2 RMS(Cart)= 0.00005051 RMS(Int)= 0.00006306 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006306 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94222 -0.00009 0.00079 -0.00108 -0.00029 2.94193 R2 2.93675 0.00115 0.00242 0.00265 0.00507 2.94182 R3 2.07460 -0.00015 -0.00159 0.00046 -0.00113 2.07347 R4 2.06940 -0.00053 -0.00301 0.00002 -0.00299 2.06641 R5 2.92511 -0.00014 -0.00172 0.00078 -0.00092 2.92420 R6 2.06606 0.00038 -0.00445 0.00411 -0.00034 2.06572 R7 2.85996 -0.00047 -0.00030 -0.00167 -0.00200 2.85797 R8 2.94219 -0.00008 0.00079 -0.00106 -0.00026 2.94193 R9 2.92519 -0.00015 -0.00173 0.00076 -0.00096 2.92424 R10 2.06606 0.00038 -0.00445 0.00411 -0.00034 2.06572 R11 2.85995 -0.00047 -0.00029 -0.00167 -0.00199 2.85796 R12 2.07459 -0.00015 -0.00158 0.00046 -0.00112 2.07347 R13 2.06940 -0.00053 -0.00302 0.00002 -0.00299 2.06640 R14 2.92939 0.00010 -0.00273 0.00521 0.00247 2.93187 R15 2.71349 -0.00506 -0.00266 -0.01313 -0.01581 2.69768 R16 2.07009 0.00065 -0.00342 0.00445 0.00102 2.07111 R17 2.71329 -0.00503 -0.00264 -0.01302 -0.01567 2.69762 R18 2.07010 0.00065 -0.00344 0.00444 0.00100 2.07110 R19 2.05326 0.00009 0.00269 -0.00139 0.00130 2.05456 R20 2.52445 0.00256 -0.00177 0.00621 0.00438 2.52883 R21 2.05325 0.00009 0.00269 -0.00138 0.00131 2.05456 R22 2.68709 -0.00397 -0.00576 -0.00933 -0.01504 2.67204 R23 2.68720 -0.00399 -0.00578 -0.00939 -0.01512 2.67208 R24 2.06817 0.00225 -0.00149 0.00869 0.00720 2.07538 R25 2.06507 0.00160 -0.00172 0.00660 0.00488 2.06995 A1 1.90730 0.00017 -0.00184 0.00313 0.00129 1.90859 A2 1.91541 -0.00019 -0.00179 -0.00205 -0.00385 1.91156 A3 1.90827 -0.00025 0.00029 -0.00368 -0.00338 1.90489 A4 1.93638 -0.00003 0.00034 -0.00147 -0.00115 1.93523 A5 1.93755 -0.00001 0.00221 -0.00104 0.00116 1.93871 A6 1.85835 0.00031 0.00087 0.00499 0.00585 1.86420 A7 1.85711 -0.00084 0.00116 -0.00786 -0.00671 1.85040 A8 1.93884 0.00019 -0.00184 0.00176 -0.00009 1.93875 A9 1.88612 0.00029 0.00235 0.00012 0.00246 1.88858 A10 1.91469 0.00035 -0.00215 0.00406 0.00190 1.91659 A11 1.90234 -0.00003 0.00015 -0.00151 -0.00134 1.90099 A12 1.96139 -0.00001 0.00048 0.00273 0.00319 1.96458 A13 1.85706 -0.00084 0.00116 -0.00784 -0.00670 1.85036 A14 1.93888 0.00019 -0.00185 0.00174 -0.00012 1.93876 A15 1.88608 0.00029 0.00235 0.00012 0.00246 1.88853 A16 1.91461 0.00035 -0.00213 0.00411 0.00196 1.91656 A17 1.90244 -0.00003 0.00016 -0.00153 -0.00135 1.90108 A18 1.96143 -0.00001 0.00047 0.00271 0.00316 1.96459 A19 1.90730 0.00017 -0.00184 0.00314 0.00129 1.90859 A20 1.93639 -0.00003 0.00035 -0.00148 -0.00115 1.93523 A21 1.93753 -0.00001 0.00221 -0.00103 0.00117 1.93870 A22 1.91546 -0.00019 -0.00180 -0.00207 -0.00387 1.91159 A23 1.90822 -0.00025 0.00030 -0.00366 -0.00336 1.90487 A24 1.85836 0.00031 0.00086 0.00499 0.00584 1.86420 A25 1.91068 0.00037 -0.00060 0.00247 0.00185 1.91253 A26 1.98558 0.00005 0.00620 -0.00599 0.00021 1.98579 A27 1.91446 -0.00037 -0.00700 0.00027 -0.00701 1.90745 A28 1.83401 -0.00065 0.00038 -0.00263 -0.00231 1.83170 A29 1.96322 -0.00019 -0.00528 -0.00192 -0.00744 1.95578 A30 1.85548 0.00078 0.00719 0.00760 0.01494 1.87043 A31 1.91066 0.00037 -0.00061 0.00247 0.00185 1.91251 A32 1.98579 0.00005 0.00617 -0.00603 0.00013 1.98593 A33 1.91430 -0.00037 -0.00698 0.00032 -0.00693 1.90737 A34 1.83404 -0.00065 0.00040 -0.00268 -0.00234 1.83170 A35 1.96321 -0.00019 -0.00527 -0.00191 -0.00742 1.95580 A36 1.85545 0.00078 0.00717 0.00762 0.01494 1.87039 A37 2.10723 0.00143 0.00514 0.00589 0.01103 2.11825 A38 1.99518 -0.00003 -0.00101 0.00279 0.00179 1.99697 A39 2.18077 -0.00140 -0.00413 -0.00868 -0.01281 2.16796 A40 1.99519 -0.00003 -0.00100 0.00278 0.00179 1.99698 A41 2.10720 0.00143 0.00514 0.00591 0.01104 2.11825 A42 2.18079 -0.00140 -0.00414 -0.00869 -0.01283 2.16796 A43 1.88956 0.00052 -0.00181 0.00370 0.00195 1.89151 A44 1.88955 0.00054 -0.00178 0.00371 0.00198 1.89153 A45 1.88088 0.00032 0.00447 -0.00024 0.00415 1.88503 A46 1.92419 0.00046 0.00145 0.00393 0.00529 1.92949 A47 1.88903 0.00063 0.00283 0.00625 0.00890 1.89793 A48 1.92406 0.00047 0.00149 0.00397 0.00538 1.92944 A49 1.88912 0.00063 0.00278 0.00623 0.00882 1.89794 A50 1.95452 -0.00240 -0.01201 -0.01941 -0.03140 1.92312 D1 -1.08032 0.00006 -0.00102 0.00022 -0.00084 -1.08116 D2 3.11973 0.00004 0.00189 -0.00087 0.00099 3.12072 D3 0.96055 -0.00027 0.00087 -0.00552 -0.00464 0.95591 D4 1.04666 0.00000 -0.00296 -0.00090 -0.00387 1.04278 D5 -1.03648 -0.00001 -0.00005 -0.00199 -0.00205 -1.03852 D6 3.08753 -0.00032 -0.00107 -0.00664 -0.00768 3.07985 D7 3.07894 0.00012 -0.00277 0.00184 -0.00095 3.07799 D8 0.99581 0.00011 0.00014 0.00074 0.00088 0.99668 D9 -1.16337 -0.00020 -0.00088 -0.00390 -0.00476 -1.16813 D10 0.00019 0.00000 0.00000 -0.00004 -0.00003 0.00016 D11 2.11455 -0.00015 -0.00326 -0.00150 -0.00475 2.10980 D12 -2.10588 0.00021 -0.00058 0.00313 0.00256 -2.10332 D13 -2.11410 0.00015 0.00325 0.00140 0.00465 -2.10945 D14 0.00026 0.00000 0.00000 -0.00006 -0.00007 0.00019 D15 2.06301 0.00036 0.00267 0.00456 0.00724 2.07026 D16 2.10634 -0.00021 0.00057 -0.00323 -0.00267 2.10367 D17 -2.06249 -0.00036 -0.00268 -0.00469 -0.00738 -2.06987 D18 0.00027 0.00000 -0.00001 -0.00007 -0.00007 0.00020 D19 1.08225 0.00007 0.00183 -0.00057 0.00129 1.08354 D20 3.12795 -0.00046 0.00567 -0.00594 -0.00024 3.12771 D21 -1.07977 0.00031 0.01408 0.00001 0.01399 -1.06578 D22 -3.10213 0.00000 -0.00088 -0.00085 -0.00170 -3.10383 D23 -1.05643 -0.00053 0.00296 -0.00622 -0.00323 -1.05966 D24 1.01904 0.00024 0.01137 -0.00026 0.01100 1.03004 D25 -0.94778 0.00020 -0.00159 0.00420 0.00262 -0.94516 D26 1.09792 -0.00033 0.00225 -0.00117 0.00109 1.09901 D27 -3.10980 0.00044 0.01066 0.00478 0.01532 -3.09448 D28 -1.01397 0.00041 -0.00129 0.00598 0.00468 -1.00929 D29 2.12555 0.00043 -0.00166 0.00711 0.00545 2.13099 D30 0.99742 -0.00044 0.00138 -0.00402 -0.00263 0.99479 D31 -2.14625 -0.00042 0.00102 -0.00289 -0.00186 -2.14811 D32 3.12371 -0.00003 -0.00092 0.00188 0.00094 3.12465 D33 -0.01996 -0.00001 -0.00129 0.00301 0.00171 -0.01825 D34 1.08011 -0.00006 0.00103 -0.00019 0.00089 1.08099 D35 -1.04691 0.00000 0.00297 0.00095 0.00394 -1.04297 D36 -3.07922 -0.00012 0.00279 -0.00178 0.00103 -3.07819 D37 -3.12006 -0.00004 -0.00187 0.00097 -0.00088 -3.12093 D38 1.03611 0.00001 0.00007 0.00211 0.00218 1.03829 D39 -0.99620 -0.00010 -0.00012 -0.00062 -0.00073 -0.99693 D40 -0.96083 0.00026 -0.00087 0.00557 0.00470 -0.95614 D41 -3.08785 0.00032 0.00107 0.00671 0.00775 -3.08010 D42 1.16303 0.00020 0.00088 0.00398 0.00484 1.16787 D43 -1.08263 -0.00008 -0.00185 0.00068 -0.00121 -1.08384 D44 -3.12848 0.00046 -0.00570 0.00614 0.00040 -3.12808 D45 1.07925 -0.00031 -0.01408 0.00015 -0.01383 1.06542 D46 3.10177 0.00000 0.00086 0.00094 0.00178 3.10355 D47 1.05592 0.00053 -0.00298 0.00640 0.00339 1.05931 D48 -1.01953 -0.00024 -0.01136 0.00041 -0.01084 -1.03037 D49 0.94736 -0.00020 0.00157 -0.00410 -0.00254 0.94482 D50 -1.09849 0.00034 -0.00228 0.00136 -0.00093 -1.09942 D51 3.10924 -0.00044 -0.01066 -0.00462 -0.01516 3.09408 D52 -2.12546 -0.00043 0.00166 -0.00713 -0.00547 -2.13093 D53 1.01394 -0.00041 0.00129 -0.00596 -0.00466 1.00928 D54 2.14637 0.00042 -0.00102 0.00285 0.00183 2.14820 D55 -0.99741 0.00044 -0.00139 0.00403 0.00264 -0.99478 D56 0.02009 0.00000 0.00127 -0.00308 -0.00180 0.01829 D57 -3.12369 0.00002 0.00089 -0.00190 -0.00099 -3.12468 D58 0.00029 0.00000 0.00002 -0.00007 -0.00006 0.00023 D59 2.13938 -0.00012 0.00725 -0.00751 -0.00028 2.13911 D60 -2.13259 0.00034 0.01347 -0.00095 0.01245 -2.12014 D61 -2.13854 0.00012 -0.00724 0.00727 0.00005 -2.13849 D62 0.00055 0.00000 -0.00001 -0.00016 -0.00016 0.00038 D63 2.01176 0.00045 0.00621 0.00640 0.01256 2.02432 D64 2.13341 -0.00034 -0.01347 0.00072 -0.01268 2.12073 D65 -2.01069 -0.00046 -0.00624 -0.00671 -0.01290 -2.02359 D66 0.00052 0.00000 -0.00002 -0.00015 -0.00017 0.00035 D67 -1.84439 -0.00018 -0.00533 0.00000 -0.00534 -1.84973 D68 0.24531 -0.00013 -0.00246 -0.00207 -0.00448 0.24082 D69 2.32996 -0.00029 -0.00494 -0.00195 -0.00704 2.32292 D70 1.84358 0.00018 0.00534 0.00021 0.00556 1.84914 D71 -0.24622 0.00013 0.00248 0.00233 0.00476 -0.24146 D72 -2.33086 0.00030 0.00495 0.00221 0.00731 -2.32355 D73 0.00007 0.00000 0.00000 -0.00003 -0.00003 0.00005 D74 -3.13934 -0.00003 0.00039 -0.00123 -0.00085 -3.14020 D75 3.13937 0.00003 -0.00039 0.00122 0.00084 3.14021 D76 -0.00004 0.00000 0.00000 0.00002 0.00001 -0.00003 D77 0.41012 -0.00005 -0.00296 -0.00363 -0.00658 0.40355 D78 -1.69054 -0.00109 -0.00821 -0.01063 -0.01890 -1.70943 D79 2.44945 0.00118 0.00391 0.00686 0.01088 2.46034 D80 -0.40974 0.00005 0.00295 0.00352 0.00646 -0.40328 D81 1.69101 0.00108 0.00817 0.01049 0.01872 1.70973 D82 -2.44901 -0.00119 -0.00396 -0.00698 -0.01105 -2.46006 Item Value Threshold Converged? Maximum Force 0.005060 0.000450 NO RMS Force 0.000915 0.000300 NO Maximum Displacement 0.029417 0.001800 NO RMS Displacement 0.007215 0.001200 NO Predicted change in Energy=-3.567813D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.036884 0.778129 -0.555525 2 6 0 0.729261 1.294346 0.113267 3 6 0 0.729135 -1.294260 0.114117 4 6 0 2.036873 -0.778613 -0.554891 5 1 0 2.104413 1.168785 -1.578634 6 1 0 2.898537 1.171641 -0.009235 7 1 0 2.104591 -1.170108 -1.577666 8 1 0 2.898417 -1.171681 -0.008110 9 6 0 -0.433648 0.775553 -0.765939 10 6 0 -0.433615 -0.775925 -0.765604 11 1 0 0.709294 -2.386674 0.148374 12 1 0 0.709551 2.386783 0.146824 13 6 0 0.622215 -0.668604 1.486845 14 1 0 0.553613 -1.279651 2.383493 15 6 0 0.622314 0.669597 1.486407 16 1 0 0.553776 1.281243 2.382650 17 8 0 -1.726780 -1.144083 -0.286030 18 8 0 -1.726674 1.143874 -0.286016 19 1 0 -0.334558 1.186930 -1.776945 20 1 0 -0.334154 -1.187746 -1.776388 21 6 0 -2.334188 -0.000092 0.281152 22 1 0 -2.212456 -0.000077 1.372627 23 1 0 -3.397835 -0.000052 0.019452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.556805 0.000000 3 C 2.540358 2.588606 0.000000 4 C 1.556742 2.540363 1.556804 0.000000 5 H 1.097234 2.183881 3.289891 2.201130 0.000000 6 H 1.093495 2.176194 3.286668 2.200841 1.758878 7 H 2.201133 3.290034 2.183901 1.097235 2.338893 8 H 2.200832 3.286526 2.176177 1.093494 2.928270 9 C 2.479478 1.547419 2.531934 2.926337 2.693855 10 C 2.926189 2.531939 1.547439 2.479459 3.299167 11 H 3.503419 3.681242 1.093132 2.200660 4.191682 12 H 2.200653 1.093130 3.681240 3.503415 2.531079 13 C 2.874995 2.398196 1.512368 2.486371 3.869117 14 H 3.882316 3.436603 2.276200 3.329444 4.908999 15 C 2.486418 1.512370 2.398191 2.874924 3.440971 16 H 3.329506 2.276196 3.436599 3.882233 4.255455 17 O 4.234701 3.483893 2.492828 3.790902 4.658135 18 O 3.790880 2.492727 3.483619 4.234682 4.043353 19 H 2.698652 2.171670 3.296037 3.313678 2.447087 20 H 3.313155 3.295820 2.171622 2.698373 3.396904 21 C 4.517956 3.329936 3.329672 4.517879 4.952399 22 H 4.730778 3.451843 3.451335 4.730564 5.358314 23 H 5.520176 4.326337 4.326179 5.520152 5.847632 6 7 8 9 10 6 H 0.000000 7 H 2.928160 0.000000 8 H 2.343322 1.758883 0.000000 9 C 3.439905 3.299570 3.933024 0.000000 10 C 3.932982 2.693941 3.439892 1.551478 0.000000 11 H 4.180818 2.531028 2.508577 3.484532 2.176260 12 H 2.508503 4.191835 4.180646 2.176258 3.484547 13 C 3.287309 3.440956 2.769309 2.876712 2.489944 14 H 4.151223 4.255387 3.351048 3.888119 3.338438 15 C 2.769511 3.869135 3.287024 2.489848 2.876816 16 H 3.351274 4.908998 4.150893 3.338314 3.888237 17 O 5.180034 4.043317 4.633622 2.363791 1.427518 18 O 4.633569 4.658484 5.179816 1.427551 2.363818 19 H 3.684825 3.397763 4.375380 1.095984 2.210299 20 H 4.374910 2.446892 3.684642 2.210306 1.095981 21 C 5.370167 4.952464 5.369957 2.304360 2.304298 22 H 5.422612 5.358180 5.422186 2.887771 2.887602 23 H 6.404529 5.847779 6.404394 3.163038 3.163051 11 12 13 14 15 11 H 0.000000 12 H 4.773457 0.000000 13 C 2.179645 3.337465 0.000000 14 H 2.499098 4.297644 1.087227 0.000000 15 C 3.337468 2.179638 1.338200 2.146870 0.000000 16 H 4.297650 2.499081 2.146871 2.560895 1.087227 17 O 2.768970 4.311622 2.981097 3.513534 3.456762 18 O 4.311311 2.769000 3.456210 4.266083 2.980632 19 H 4.191315 2.496136 3.874370 4.917531 3.439869 20 H 2.496181 4.191100 3.439889 4.254549 3.874324 21 C 3.869907 3.870343 3.262042 3.794272 3.262211 22 H 3.966265 3.967091 2.914675 3.210965 2.915017 23 H 4.751957 4.752244 4.331398 4.779122 4.331511 16 17 18 19 20 16 H 0.000000 17 O 4.266731 0.000000 18 O 3.512991 2.287957 0.000000 19 H 4.254440 3.097537 2.040271 0.000000 20 H 4.917513 2.040216 3.097866 2.374676 0.000000 21 C 3.794528 1.413985 1.414006 3.105367 3.105500 22 H 3.211536 2.072624 2.072609 3.854256 3.854201 23 H 4.779294 2.048060 2.048087 3.744280 3.744569 21 22 23 21 C 0.000000 22 H 1.098242 0.000000 23 H 1.095369 1.798946 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.032720 0.778083 -0.569561 2 6 0 0.729009 1.294328 0.106804 3 6 0 0.728775 -1.294278 0.107543 4 6 0 2.032644 -0.778659 -0.568994 5 1 0 2.094348 1.168781 -1.593026 6 1 0 2.897535 1.171535 -0.028246 7 1 0 2.094431 -1.170112 -1.592161 8 1 0 2.897319 -1.171787 -0.027221 9 6 0 -0.438988 0.775624 -0.765685 10 6 0 -0.439020 -0.775855 -0.765417 11 1 0 0.709084 -2.386693 0.141866 12 1 0 0.709540 2.386764 0.140522 13 6 0 0.629822 -0.668677 1.480893 14 1 0 0.566379 -1.279761 2.377896 15 6 0 0.629976 0.669523 1.480513 16 1 0 0.566649 1.281134 2.377164 17 8 0 -1.729407 -1.143977 -0.278389 18 8 0 -1.729201 1.143980 -0.278277 19 1 0 -0.345728 1.187040 -1.777229 20 1 0 -0.345424 -1.187636 -1.776778 21 6 0 -2.333474 0.000015 0.292345 22 1 0 -2.205433 -0.000023 1.383098 23 1 0 -3.398618 0.000112 0.036800 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0387731 1.1641740 1.0614407 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 675.1281124328 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.99D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\exercise 2\endo product minimised B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000044 0.000127 -0.000006 Ang= -0.02 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.585669862 A.U. after 10 cycles NFock= 10 Conv=0.58D-08 -V/T= 2.0092 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 -0.000024920 -0.000310497 -0.000025897 2 6 0.000291987 -0.000621094 0.000756411 3 6 0.000287122 0.000617776 0.000753624 4 6 -0.000023387 0.000310670 -0.000027488 5 1 0.000017384 -0.000056982 -0.000165850 6 1 0.000457926 -0.000083340 0.000174638 7 1 0.000016671 0.000057181 -0.000165343 8 1 0.000458264 0.000082727 0.000174338 9 6 -0.001307462 0.001193149 0.000418055 10 6 -0.001290659 -0.001188178 0.000413707 11 1 -0.000007952 -0.000482702 0.000036096 12 1 -0.000009324 0.000483652 0.000035447 13 6 0.000151689 -0.001026719 -0.000226590 14 1 -0.000027426 0.000409422 -0.000181351 15 6 0.000153606 0.001028451 -0.000226799 16 1 -0.000026791 -0.000409995 -0.000180643 17 8 0.001066966 0.000981948 -0.000131408 18 8 0.001071392 -0.000991806 -0.000140310 19 1 -0.000099290 0.000153050 -0.000572434 20 1 -0.000102273 -0.000152245 -0.000573905 21 6 -0.000238868 0.000007654 -0.000784907 22 1 -0.000111634 -0.000000849 0.000760583 23 1 -0.000703021 -0.000001274 -0.000119973 ------------------------------------------------------------------- Cartesian Forces: Max 0.001307462 RMS 0.000528672 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000836720 RMS 0.000254569 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.77D-04 DEPred=-3.57D-04 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 8.61D-02 DXNew= 8.4853D-01 2.5840D-01 Trust test= 1.06D+00 RLast= 8.61D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00366 0.00626 0.01163 0.01268 0.01620 Eigenvalues --- 0.01843 0.01963 0.02916 0.03162 0.03711 Eigenvalues --- 0.04252 0.04478 0.04625 0.04843 0.04889 Eigenvalues --- 0.04941 0.05010 0.05487 0.06542 0.06946 Eigenvalues --- 0.07467 0.07569 0.07740 0.07809 0.08303 Eigenvalues --- 0.08388 0.08823 0.09079 0.09865 0.10129 Eigenvalues --- 0.11742 0.12149 0.12375 0.14945 0.16000 Eigenvalues --- 0.16847 0.18518 0.20507 0.23418 0.24224 Eigenvalues --- 0.25536 0.25598 0.27289 0.27649 0.28068 Eigenvalues --- 0.30091 0.32566 0.32904 0.33014 0.33090 Eigenvalues --- 0.33181 0.33195 0.33356 0.33379 0.33846 Eigenvalues --- 0.34077 0.35484 0.35887 0.36217 0.36470 Eigenvalues --- 0.37846 0.39049 0.51517 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.21490055D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.07482 -0.07482 Iteration 1 RMS(Cart)= 0.00580096 RMS(Int)= 0.00002473 Iteration 2 RMS(Cart)= 0.00002928 RMS(Int)= 0.00000557 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000557 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94193 0.00045 -0.00002 0.00165 0.00163 2.94356 R2 2.94182 -0.00027 0.00038 -0.00132 -0.00094 2.94088 R3 2.07347 0.00014 -0.00008 0.00033 0.00025 2.07372 R4 2.06641 0.00042 -0.00022 0.00115 0.00092 2.06733 R5 2.92420 0.00084 -0.00007 0.00327 0.00321 2.92740 R6 2.06572 0.00048 -0.00003 0.00126 0.00123 2.06695 R7 2.85797 -0.00049 -0.00015 -0.00169 -0.00184 2.85612 R8 2.94193 0.00045 -0.00002 0.00165 0.00164 2.94357 R9 2.92424 0.00083 -0.00007 0.00325 0.00318 2.92742 R10 2.06572 0.00048 -0.00003 0.00125 0.00123 2.06695 R11 2.85796 -0.00049 -0.00015 -0.00169 -0.00184 2.85612 R12 2.07347 0.00014 -0.00008 0.00033 0.00025 2.07372 R13 2.06640 0.00042 -0.00022 0.00115 0.00092 2.06733 R14 2.93187 0.00063 0.00019 0.00271 0.00289 2.93476 R15 2.69768 -0.00074 -0.00118 -0.00207 -0.00325 2.69443 R16 2.07111 0.00058 0.00008 0.00161 0.00168 2.07279 R17 2.69762 -0.00073 -0.00117 -0.00204 -0.00321 2.69441 R18 2.07110 0.00058 0.00007 0.00161 0.00168 2.07279 R19 2.05456 -0.00038 0.00010 -0.00093 -0.00083 2.05373 R20 2.52883 0.00035 0.00033 0.00049 0.00082 2.52965 R21 2.05456 -0.00038 0.00010 -0.00093 -0.00083 2.05373 R22 2.67204 -0.00006 -0.00113 -0.00043 -0.00156 2.67049 R23 2.67208 -0.00006 -0.00113 -0.00045 -0.00158 2.67050 R24 2.07538 0.00075 0.00054 0.00218 0.00272 2.07810 R25 2.06995 0.00071 0.00036 0.00207 0.00243 2.07238 A1 1.90859 0.00005 0.00010 -0.00003 0.00006 1.90865 A2 1.91156 0.00001 -0.00029 0.00045 0.00017 1.91173 A3 1.90489 0.00016 -0.00025 0.00208 0.00183 1.90672 A4 1.93523 -0.00003 -0.00009 -0.00095 -0.00104 1.93419 A5 1.93871 -0.00022 0.00009 -0.00196 -0.00187 1.93684 A6 1.86420 0.00004 0.00044 0.00049 0.00092 1.86512 A7 1.85040 0.00011 -0.00050 0.00116 0.00066 1.85106 A8 1.93875 0.00006 -0.00001 -0.00019 -0.00020 1.93856 A9 1.88858 -0.00017 0.00018 -0.00058 -0.00039 1.88819 A10 1.91659 -0.00010 0.00014 -0.00034 -0.00020 1.91639 A11 1.90099 0.00010 -0.00010 0.00041 0.00032 1.90131 A12 1.96458 0.00001 0.00024 -0.00036 -0.00013 1.96445 A13 1.85036 0.00011 -0.00050 0.00117 0.00067 1.85103 A14 1.93876 0.00006 -0.00001 -0.00020 -0.00021 1.93856 A15 1.88853 -0.00017 0.00018 -0.00056 -0.00038 1.88816 A16 1.91656 -0.00010 0.00015 -0.00033 -0.00018 1.91638 A17 1.90108 0.00010 -0.00010 0.00038 0.00029 1.90137 A18 1.96459 0.00001 0.00024 -0.00036 -0.00013 1.96446 A19 1.90859 0.00005 0.00010 -0.00003 0.00006 1.90865 A20 1.93523 -0.00003 -0.00009 -0.00095 -0.00104 1.93419 A21 1.93870 -0.00022 0.00009 -0.00196 -0.00187 1.93683 A22 1.91159 0.00001 -0.00029 0.00045 0.00016 1.91175 A23 1.90487 0.00016 -0.00025 0.00208 0.00183 1.90670 A24 1.86420 0.00004 0.00044 0.00049 0.00092 1.86513 A25 1.91253 -0.00016 0.00014 -0.00097 -0.00083 1.91171 A26 1.98579 0.00044 0.00002 0.00319 0.00322 1.98900 A27 1.90745 0.00001 -0.00052 0.00030 -0.00023 1.90722 A28 1.83170 -0.00025 -0.00017 -0.00078 -0.00096 1.83074 A29 1.95578 0.00007 -0.00056 -0.00083 -0.00138 1.95440 A30 1.87043 -0.00010 0.00112 -0.00095 0.00017 1.87060 A31 1.91251 -0.00016 0.00014 -0.00096 -0.00082 1.91169 A32 1.98593 0.00043 0.00001 0.00315 0.00317 1.98910 A33 1.90737 0.00001 -0.00052 0.00033 -0.00020 1.90717 A34 1.83170 -0.00025 -0.00017 -0.00078 -0.00097 1.83073 A35 1.95580 0.00007 -0.00055 -0.00082 -0.00138 1.95442 A36 1.87039 -0.00010 0.00112 -0.00095 0.00017 1.87056 A37 2.11825 0.00021 0.00082 0.00180 0.00263 2.12088 A38 1.99697 0.00007 0.00013 0.00010 0.00023 1.99720 A39 2.16796 -0.00028 -0.00096 -0.00190 -0.00286 2.16510 A40 1.99698 0.00007 0.00013 0.00009 0.00023 1.99720 A41 2.11825 0.00021 0.00083 0.00181 0.00263 2.12088 A42 2.16796 -0.00028 -0.00096 -0.00190 -0.00286 2.16510 A43 1.89151 0.00062 0.00015 0.00441 0.00452 1.89603 A44 1.89153 0.00062 0.00015 0.00441 0.00452 1.89605 A45 1.88503 -0.00062 0.00031 -0.00108 -0.00080 1.88423 A46 1.92949 0.00011 0.00040 0.00006 0.00046 1.92994 A47 1.89793 0.00026 0.00067 0.00131 0.00198 1.89990 A48 1.92944 0.00011 0.00040 0.00007 0.00048 1.92991 A49 1.89794 0.00027 0.00066 0.00134 0.00199 1.89993 A50 1.92312 -0.00013 -0.00235 -0.00163 -0.00398 1.91914 D1 -1.08116 -0.00010 -0.00006 -0.00048 -0.00054 -1.08170 D2 3.12072 -0.00008 0.00007 -0.00066 -0.00058 3.12013 D3 0.95591 -0.00001 -0.00035 0.00032 -0.00003 0.95588 D4 1.04278 -0.00010 -0.00029 -0.00138 -0.00167 1.04111 D5 -1.03852 -0.00008 -0.00015 -0.00157 -0.00172 -1.04024 D6 3.07985 -0.00001 -0.00057 -0.00059 -0.00116 3.07869 D7 3.07799 0.00004 -0.00007 0.00065 0.00058 3.07857 D8 0.99668 0.00006 0.00007 0.00047 0.00053 0.99722 D9 -1.16813 0.00012 -0.00036 0.00145 0.00109 -1.16704 D10 0.00016 0.00000 0.00000 -0.00006 -0.00006 0.00010 D11 2.10980 0.00002 -0.00036 -0.00012 -0.00048 2.10932 D12 -2.10332 -0.00009 0.00019 -0.00139 -0.00119 -2.10451 D13 -2.10945 -0.00002 0.00035 0.00001 0.00035 -2.10910 D14 0.00019 0.00000 0.00000 -0.00006 -0.00006 0.00013 D15 2.07026 -0.00011 0.00054 -0.00132 -0.00078 2.06948 D16 2.10367 0.00009 -0.00020 0.00127 0.00107 2.10474 D17 -2.06987 0.00011 -0.00055 0.00121 0.00065 -2.06922 D18 0.00020 0.00000 -0.00001 -0.00006 -0.00006 0.00013 D19 1.08354 -0.00004 0.00010 -0.00006 0.00004 1.08357 D20 3.12771 -0.00020 -0.00002 0.00030 0.00027 3.12798 D21 -1.06578 -0.00003 0.00105 0.00140 0.00244 -1.06334 D22 -3.10383 0.00004 -0.00013 0.00020 0.00007 -3.10376 D23 -1.05966 -0.00012 -0.00024 0.00056 0.00031 -1.05935 D24 1.03004 0.00005 0.00082 0.00166 0.00248 1.03252 D25 -0.94516 0.00005 0.00020 -0.00021 -0.00001 -0.94516 D26 1.09901 -0.00010 0.00008 0.00016 0.00023 1.09924 D27 -3.09448 0.00006 0.00115 0.00126 0.00240 -3.09208 D28 -1.00929 -0.00001 0.00035 -0.00040 -0.00005 -1.00934 D29 2.13099 -0.00002 0.00041 0.00093 0.00134 2.13233 D30 0.99479 0.00008 -0.00020 0.00088 0.00068 0.99547 D31 -2.14811 0.00007 -0.00014 0.00221 0.00207 -2.14605 D32 3.12465 0.00003 0.00007 0.00049 0.00056 3.12522 D33 -0.01825 0.00002 0.00013 0.00182 0.00195 -0.01630 D34 1.08099 0.00010 0.00007 0.00054 0.00061 1.08160 D35 -1.04297 0.00010 0.00029 0.00145 0.00174 -1.04123 D36 -3.07819 -0.00004 0.00008 -0.00058 -0.00051 -3.07870 D37 -3.12093 0.00008 -0.00007 0.00074 0.00067 -3.12026 D38 1.03829 0.00008 0.00016 0.00165 0.00181 1.04010 D39 -0.99693 -0.00006 -0.00005 -0.00038 -0.00044 -0.99737 D40 -0.95614 0.00001 0.00035 -0.00024 0.00012 -0.95602 D41 -3.08010 0.00002 0.00058 0.00067 0.00125 -3.07885 D42 1.16787 -0.00012 0.00036 -0.00136 -0.00100 1.16687 D43 -1.08384 0.00004 -0.00009 0.00016 0.00007 -1.08377 D44 -3.12808 0.00020 0.00003 -0.00018 -0.00014 -3.12822 D45 1.06542 0.00003 -0.00103 -0.00127 -0.00230 1.06312 D46 3.10355 -0.00004 0.00013 -0.00010 0.00003 3.10357 D47 1.05931 0.00012 0.00025 -0.00045 -0.00018 1.05912 D48 -1.03037 -0.00005 -0.00081 -0.00153 -0.00234 -1.03272 D49 0.94482 -0.00005 -0.00019 0.00031 0.00012 0.94494 D50 -1.09942 0.00010 -0.00007 -0.00003 -0.00009 -1.09951 D51 3.09408 -0.00006 -0.00113 -0.00112 -0.00225 3.09183 D52 -2.13093 0.00002 -0.00041 -0.00096 -0.00137 -2.13230 D53 1.00928 0.00001 -0.00035 0.00040 0.00005 1.00933 D54 2.14820 -0.00007 0.00014 -0.00224 -0.00210 2.14610 D55 -0.99478 -0.00008 0.00020 -0.00088 -0.00068 -0.99546 D56 0.01829 -0.00002 -0.00013 -0.00185 -0.00198 0.01631 D57 -3.12468 -0.00003 -0.00007 -0.00049 -0.00056 -3.12525 D58 0.00023 0.00000 0.00000 -0.00008 -0.00008 0.00015 D59 2.13911 0.00028 -0.00002 0.00270 0.00268 2.14179 D60 -2.12014 0.00005 0.00093 0.00072 0.00165 -2.11850 D61 -2.13849 -0.00028 0.00000 -0.00290 -0.00289 -2.14138 D62 0.00038 0.00000 -0.00001 -0.00012 -0.00013 0.00025 D63 2.02432 -0.00023 0.00094 -0.00211 -0.00117 2.02315 D64 2.12073 -0.00005 -0.00095 -0.00091 -0.00186 2.11887 D65 -2.02359 0.00023 -0.00097 0.00187 0.00090 -2.02269 D66 0.00035 0.00000 -0.00001 -0.00012 -0.00013 0.00022 D67 -1.84973 0.00005 -0.00040 -0.00749 -0.00789 -1.85762 D68 0.24082 -0.00007 -0.00034 -0.00740 -0.00774 0.23308 D69 2.32292 -0.00017 -0.00053 -0.00920 -0.00974 2.31318 D70 1.84914 -0.00004 0.00042 0.00767 0.00809 1.85723 D71 -0.24146 0.00008 0.00036 0.00760 0.00796 -0.23350 D72 -2.32355 0.00018 0.00055 0.00939 0.00995 -2.31360 D73 0.00005 0.00000 0.00000 -0.00001 -0.00002 0.00003 D74 -3.14020 0.00001 -0.00006 -0.00139 -0.00145 3.14154 D75 3.14021 -0.00001 0.00006 0.00139 0.00145 -3.14152 D76 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00001 D77 0.40355 -0.00028 -0.00049 -0.01328 -0.01377 0.38978 D78 -1.70943 -0.00009 -0.00141 -0.01271 -0.01412 -1.72356 D79 2.46034 -0.00016 0.00081 -0.01158 -0.01076 2.44957 D80 -0.40328 0.00028 0.00048 0.01320 0.01368 -0.38960 D81 1.70973 0.00009 0.00140 0.01262 0.01402 1.72375 D82 -2.46006 0.00016 -0.00083 0.01151 0.01068 -2.44938 Item Value Threshold Converged? Maximum Force 0.000837 0.000450 NO RMS Force 0.000255 0.000300 YES Maximum Displacement 0.045820 0.001800 NO RMS Displacement 0.005800 0.001200 NO Predicted change in Energy=-3.111828D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.038471 0.777899 -0.556850 2 6 0 0.731725 1.294463 0.115386 3 6 0 0.731643 -1.294402 0.116214 4 6 0 2.038464 -0.778348 -0.556275 5 1 0 2.103211 1.167580 -1.580651 6 1 0 2.903026 1.169655 -0.012908 7 1 0 2.103330 -1.168788 -1.579779 8 1 0 2.902945 -1.169703 -0.011929 9 6 0 -0.435179 0.776290 -0.761878 10 6 0 -0.435154 -0.776717 -0.761494 11 1 0 0.712445 -2.387462 0.150976 12 1 0 0.712601 2.387547 0.149455 13 6 0 0.628458 -0.668843 1.488200 14 1 0 0.560856 -1.277080 2.386298 15 6 0 0.628523 0.669790 1.487773 16 1 0 0.560967 1.278606 2.385482 17 8 0 -1.727105 -1.143084 -0.282332 18 8 0 -1.727030 1.142861 -0.282567 19 1 0 -0.336882 1.186564 -1.774373 20 1 0 -0.336627 -1.187506 -1.773754 21 6 0 -2.342499 -0.000040 0.276025 22 1 0 -2.236702 0.000087 1.370606 23 1 0 -3.404523 -0.000053 0.002599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.557666 0.000000 3 C 2.540718 2.588865 0.000000 4 C 1.556247 2.540717 1.557670 0.000000 5 H 1.097366 2.184861 3.289666 2.200039 0.000000 6 H 1.093984 2.178666 3.286815 2.199416 1.759980 7 H 2.200042 3.289756 2.184880 1.097366 2.336368 8 H 2.199411 3.286719 2.178652 1.093984 2.926321 9 C 2.482132 1.549116 2.533827 2.928836 2.695722 10 C 2.928742 2.533834 1.549123 2.482116 3.300697 11 H 3.504123 3.682148 1.093782 2.201767 4.191788 12 H 2.201763 1.093781 3.682148 3.504120 2.532861 13 C 2.874618 2.397885 1.511395 2.485958 3.868487 14 H 3.881805 3.434978 2.276566 3.330285 4.908351 15 C 2.485985 1.511395 2.397886 2.874573 3.440600 16 H 3.330322 2.276565 3.434978 3.881751 4.256884 17 O 4.236166 3.485063 2.495431 3.793098 4.657910 18 O 3.793076 2.495361 3.484874 4.236143 4.044302 19 H 2.700310 2.173650 3.297159 3.314651 2.447844 20 H 3.314327 3.297029 2.173616 2.700133 3.396546 21 C 4.526784 3.339521 3.339350 4.526735 4.957310 22 H 4.753650 3.473118 3.472790 4.753512 5.376598 23 H 5.526696 4.335555 4.335448 5.526679 5.848519 6 7 8 9 10 6 H 0.000000 7 H 2.926246 0.000000 8 H 2.339358 1.759983 0.000000 9 C 3.443734 3.300957 3.936037 0.000000 10 C 3.936012 2.695776 3.443718 1.553007 0.000000 11 H 4.180740 2.532833 2.511527 3.487072 2.178092 12 H 2.511490 4.191884 4.180631 2.178089 3.487081 13 C 3.287409 3.440594 2.770296 2.877947 2.490789 14 H 4.150719 4.256845 3.353864 3.888371 3.339311 15 C 2.770428 3.868501 3.287223 2.490730 2.878019 16 H 3.354011 4.908352 4.150501 3.339237 3.888453 17 O 5.182612 4.044288 4.638016 2.362845 1.425819 18 O 4.637980 4.658126 5.182458 1.425831 2.362858 19 H 3.687825 3.397085 4.376607 1.096875 2.211347 20 H 4.376315 2.447727 3.687706 2.211357 1.096871 21 C 5.382119 4.957356 5.381981 2.306036 2.306001 22 H 5.449662 5.376516 5.449384 2.897493 2.897387 23 H 6.415109 5.848616 6.415017 3.162932 3.162941 11 12 13 14 15 11 H 0.000000 12 H 4.775009 0.000000 13 C 2.179191 3.337789 0.000000 14 H 2.500519 4.296043 1.086786 0.000000 15 C 3.337793 2.179186 1.338633 2.145280 0.000000 16 H 4.296047 2.500512 2.145280 2.555686 1.086785 17 O 2.772659 4.313231 2.984689 3.517714 3.459591 18 O 4.313025 2.772668 3.459221 4.267714 2.984382 19 H 4.193056 2.498978 3.875410 4.917994 3.441027 20 H 2.499006 4.192924 3.441038 4.256705 3.875387 21 C 3.879189 3.879462 3.277690 3.809666 3.277801 22 H 3.985644 3.986172 2.944561 3.238691 2.944784 23 H 4.761424 4.761607 4.349624 4.799693 4.349700 16 17 18 19 20 16 H 0.000000 17 O 4.268148 0.000000 18 O 3.517363 2.285945 0.000000 19 H 4.256642 3.096154 2.039585 0.000000 20 H 4.917990 2.039546 3.096364 2.374070 0.000000 21 C 3.809837 1.413160 1.413170 3.103975 3.104061 22 H 3.239065 2.073338 2.073326 3.861080 3.861044 23 H 4.799813 2.049740 2.049769 3.738463 3.738644 21 22 23 21 C 0.000000 22 H 1.099682 0.000000 23 H 1.096656 1.798679 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.033322 0.777931 -0.573504 2 6 0 0.731045 1.294448 0.107386 3 6 0 0.730886 -1.294417 0.107878 4 6 0 2.033269 -0.778316 -0.573132 5 1 0 2.091334 1.167743 -1.597659 6 1 0 2.901451 1.169589 -0.035213 7 1 0 2.091384 -1.168625 -1.597091 8 1 0 2.901302 -1.169769 -0.034538 9 6 0 -0.441624 0.776425 -0.762245 10 6 0 -0.441646 -0.776582 -0.762064 11 1 0 0.711883 -2.387482 0.142623 12 1 0 0.712181 2.387527 0.141723 13 6 0 0.636755 -0.669034 1.480594 14 1 0 0.575046 -1.277386 2.379039 15 6 0 0.636859 0.669598 1.480342 16 1 0 0.575233 1.278300 2.378555 17 8 0 -1.730427 -1.142972 -0.274455 18 8 0 -1.730281 1.142973 -0.274394 19 1 0 -0.349981 1.186828 -1.775312 20 1 0 -0.349797 -1.187242 -1.775004 21 6 0 -2.342096 0.000019 0.288089 22 1 0 -2.229097 -0.000001 1.381949 23 1 0 -3.405896 0.000074 0.021659 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0400883 1.1612066 1.0588943 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.8120007863 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.02D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\exercise 2\endo product minimised B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000038 -0.000670 -0.000007 Ang= -0.08 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.585700795 A.U. after 10 cycles NFock= 10 Conv=0.48D-08 -V/T= 2.0092 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 -0.000251989 -0.000135933 -0.000057114 2 6 0.000095434 0.000002450 0.000340863 3 6 0.000094792 -0.000003479 0.000339739 4 6 -0.000251419 0.000135554 -0.000056288 5 1 0.000038606 0.000047006 -0.000024528 6 1 0.000018884 0.000070471 0.000044589 7 1 0.000037866 -0.000047050 -0.000024228 8 1 0.000019392 -0.000070629 0.000044073 9 6 -0.000249775 0.000264966 -0.000244869 10 6 -0.000244991 -0.000264297 -0.000246428 11 1 0.000004846 -0.000090606 -0.000028966 12 1 0.000004490 0.000090904 -0.000029099 13 6 -0.000131597 -0.000140294 -0.000072693 14 1 0.000002598 0.000024013 -0.000077248 15 6 -0.000130440 0.000140419 -0.000072422 16 1 0.000002804 -0.000024154 -0.000077147 17 8 0.000526543 -0.000194265 0.000166365 18 8 0.000525047 0.000191415 0.000160604 19 1 -0.000013592 0.000034662 -0.000067798 20 1 -0.000014625 -0.000033261 -0.000069534 21 6 -0.000253716 0.000001978 0.000265602 22 1 0.000110994 -0.000000321 0.000057657 23 1 0.000059848 0.000000451 -0.000271129 ------------------------------------------------------------------- Cartesian Forces: Max 0.000526543 RMS 0.000164279 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000383648 RMS 0.000088095 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.09D-05 DEPred=-3.11D-05 R= 9.94D-01 TightC=F SS= 1.41D+00 RLast= 4.23D-02 DXNew= 8.4853D-01 1.2697D-01 Trust test= 9.94D-01 RLast= 4.23D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00366 0.00626 0.01042 0.01164 0.01621 Eigenvalues --- 0.01839 0.01966 0.03037 0.03160 0.03711 Eigenvalues --- 0.04257 0.04479 0.04609 0.04833 0.04886 Eigenvalues --- 0.04944 0.05005 0.05547 0.06534 0.06853 Eigenvalues --- 0.07467 0.07565 0.07737 0.07813 0.08224 Eigenvalues --- 0.08375 0.08839 0.09673 0.10131 0.10210 Eigenvalues --- 0.11744 0.12147 0.12401 0.15086 0.16000 Eigenvalues --- 0.16866 0.18519 0.21758 0.23575 0.24233 Eigenvalues --- 0.25357 0.25537 0.27284 0.28069 0.28779 Eigenvalues --- 0.29824 0.32489 0.32904 0.33014 0.33084 Eigenvalues --- 0.33192 0.33195 0.33347 0.33379 0.33764 Eigenvalues --- 0.33932 0.34902 0.35907 0.36217 0.36248 Eigenvalues --- 0.37194 0.39076 0.51353 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-3.01078639D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.98815 0.03147 -0.01961 Iteration 1 RMS(Cart)= 0.00128140 RMS(Int)= 0.00000226 Iteration 2 RMS(Cart)= 0.00000268 RMS(Int)= 0.00000087 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000087 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94356 -0.00012 -0.00002 -0.00027 -0.00029 2.94327 R2 2.94088 0.00007 0.00011 -0.00034 -0.00023 2.94065 R3 2.07372 0.00004 -0.00003 0.00015 0.00012 2.07384 R4 2.06733 0.00006 -0.00007 0.00031 0.00025 2.06757 R5 2.92740 -0.00010 -0.00006 0.00026 0.00020 2.92761 R6 2.06695 0.00009 -0.00002 0.00035 0.00033 2.06727 R7 2.85612 -0.00012 -0.00002 -0.00063 -0.00065 2.85547 R8 2.94357 -0.00012 -0.00002 -0.00027 -0.00029 2.94328 R9 2.92742 -0.00010 -0.00006 0.00025 0.00019 2.92761 R10 2.06695 0.00009 -0.00002 0.00035 0.00033 2.06727 R11 2.85612 -0.00012 -0.00002 -0.00063 -0.00065 2.85547 R12 2.07372 0.00004 -0.00002 0.00015 0.00012 2.07384 R13 2.06733 0.00006 -0.00007 0.00032 0.00025 2.06758 R14 2.93476 0.00025 0.00001 0.00176 0.00178 2.93654 R15 2.69443 -0.00038 -0.00027 -0.00112 -0.00140 2.69303 R16 2.07279 0.00007 0.00000 0.00036 0.00036 2.07316 R17 2.69441 -0.00038 -0.00027 -0.00111 -0.00138 2.69303 R18 2.07279 0.00007 0.00000 0.00037 0.00037 2.07315 R19 2.05373 -0.00008 0.00004 -0.00030 -0.00026 2.05347 R20 2.52965 0.00013 0.00008 0.00019 0.00026 2.52991 R21 2.05373 -0.00008 0.00004 -0.00030 -0.00026 2.05346 R22 2.67049 0.00021 -0.00028 0.00043 0.00015 2.67064 R23 2.67050 0.00021 -0.00028 0.00042 0.00014 2.67065 R24 2.07810 0.00007 0.00011 0.00041 0.00052 2.07862 R25 2.07238 0.00001 0.00007 0.00024 0.00031 2.07269 A1 1.90865 0.00003 0.00002 0.00021 0.00024 1.90889 A2 1.91173 0.00000 -0.00008 0.00024 0.00016 1.91189 A3 1.90672 -0.00006 -0.00009 -0.00031 -0.00039 1.90633 A4 1.93419 0.00003 -0.00001 0.00021 0.00020 1.93439 A5 1.93684 0.00000 0.00004 -0.00011 -0.00006 1.93678 A6 1.86512 -0.00001 0.00010 -0.00026 -0.00016 1.86496 A7 1.85106 -0.00005 -0.00014 -0.00006 -0.00020 1.85086 A8 1.93856 0.00003 0.00000 -0.00001 -0.00001 1.93854 A9 1.88819 0.00005 0.00005 0.00071 0.00076 1.88895 A10 1.91639 0.00001 0.00004 -0.00010 -0.00006 1.91632 A11 1.90131 -0.00006 -0.00003 -0.00083 -0.00086 1.90045 A12 1.96445 0.00001 0.00006 0.00027 0.00034 1.96479 A13 1.85103 -0.00005 -0.00014 -0.00005 -0.00019 1.85084 A14 1.93856 0.00003 0.00000 -0.00001 -0.00001 1.93854 A15 1.88816 0.00005 0.00005 0.00072 0.00077 1.88893 A16 1.91638 0.00002 0.00004 -0.00010 -0.00006 1.91632 A17 1.90137 -0.00006 -0.00003 -0.00085 -0.00088 1.90049 A18 1.96446 0.00001 0.00006 0.00027 0.00033 1.96479 A19 1.90865 0.00003 0.00002 0.00021 0.00024 1.90889 A20 1.93419 0.00003 -0.00001 0.00021 0.00020 1.93440 A21 1.93683 0.00000 0.00005 -0.00010 -0.00006 1.93677 A22 1.91175 0.00000 -0.00008 0.00023 0.00015 1.91190 A23 1.90670 -0.00006 -0.00009 -0.00030 -0.00039 1.90631 A24 1.86513 -0.00001 0.00010 -0.00027 -0.00016 1.86497 A25 1.91171 0.00000 0.00005 -0.00023 -0.00019 1.91152 A26 1.98900 -0.00024 -0.00003 -0.00206 -0.00209 1.98692 A27 1.90722 0.00010 -0.00013 0.00092 0.00079 1.90801 A28 1.83074 0.00008 -0.00003 0.00007 0.00003 1.83077 A29 1.95440 -0.00002 -0.00013 0.00062 0.00049 1.95489 A30 1.87060 0.00008 0.00029 0.00066 0.00095 1.87155 A31 1.91169 0.00000 0.00005 -0.00023 -0.00018 1.91151 A32 1.98910 -0.00024 -0.00003 -0.00209 -0.00212 1.98698 A33 1.90717 0.00010 -0.00013 0.00094 0.00081 1.90798 A34 1.83073 0.00008 -0.00003 0.00006 0.00003 1.83076 A35 1.95442 -0.00002 -0.00013 0.00061 0.00048 1.95490 A36 1.87056 0.00008 0.00029 0.00067 0.00096 1.87152 A37 2.12088 -0.00004 0.00019 0.00003 0.00021 2.12109 A38 1.99720 0.00003 0.00003 0.00019 0.00023 1.99743 A39 2.16510 0.00001 -0.00022 -0.00022 -0.00044 2.16466 A40 1.99720 0.00003 0.00003 0.00019 0.00022 1.99743 A41 2.12088 -0.00004 0.00019 0.00003 0.00021 2.12110 A42 2.16510 0.00001 -0.00022 -0.00022 -0.00044 2.16466 A43 1.89603 -0.00012 -0.00002 0.00095 0.00093 1.89696 A44 1.89605 -0.00012 -0.00001 0.00094 0.00092 1.89697 A45 1.88423 0.00009 0.00009 0.00054 0.00062 1.88485 A46 1.92994 -0.00005 0.00010 -0.00014 -0.00004 1.92990 A47 1.89990 -0.00009 0.00015 -0.00087 -0.00072 1.89919 A48 1.92991 -0.00005 0.00010 -0.00014 -0.00004 1.92988 A49 1.89993 -0.00009 0.00015 -0.00087 -0.00072 1.89921 A50 1.91914 0.00019 -0.00057 0.00143 0.00086 1.92000 D1 -1.08170 -0.00002 -0.00001 -0.00017 -0.00018 -1.08188 D2 3.12013 -0.00002 0.00003 -0.00001 0.00002 3.12015 D3 0.95588 -0.00009 -0.00009 -0.00083 -0.00092 0.95496 D4 1.04111 0.00004 -0.00006 0.00037 0.00032 1.04143 D5 -1.04024 0.00004 -0.00002 0.00054 0.00052 -1.03972 D6 3.07869 -0.00003 -0.00014 -0.00028 -0.00041 3.07827 D7 3.07857 0.00000 -0.00003 0.00001 -0.00001 3.07856 D8 0.99722 0.00000 0.00001 0.00018 0.00019 0.99741 D9 -1.16704 -0.00008 -0.00011 -0.00064 -0.00074 -1.16778 D10 0.00010 0.00000 0.00000 -0.00004 -0.00004 0.00006 D11 2.10932 0.00004 -0.00009 0.00053 0.00044 2.10976 D12 -2.10451 0.00005 0.00006 0.00027 0.00033 -2.10418 D13 -2.10910 -0.00004 0.00009 -0.00061 -0.00052 -2.10962 D14 0.00013 0.00000 0.00000 -0.00004 -0.00004 0.00008 D15 2.06948 0.00001 0.00015 -0.00030 -0.00015 2.06932 D16 2.10474 -0.00005 -0.00006 -0.00034 -0.00041 2.10433 D17 -2.06922 -0.00001 -0.00015 0.00022 0.00006 -2.06915 D18 0.00013 0.00000 0.00000 -0.00004 -0.00004 0.00009 D19 1.08357 -0.00001 0.00002 -0.00007 -0.00004 1.08353 D20 3.12798 -0.00005 -0.00001 -0.00143 -0.00144 3.12655 D21 -1.06334 -0.00004 0.00025 -0.00128 -0.00104 -1.06438 D22 -3.10376 0.00000 -0.00003 -0.00017 -0.00021 -3.10396 D23 -1.05935 -0.00004 -0.00007 -0.00154 -0.00160 -1.06095 D24 1.03252 -0.00003 0.00019 -0.00139 -0.00121 1.03131 D25 -0.94516 -0.00001 0.00005 -0.00045 -0.00040 -0.94556 D26 1.09924 -0.00005 0.00002 -0.00181 -0.00179 1.09745 D27 -3.09208 -0.00004 0.00027 -0.00167 -0.00140 -3.09347 D28 -1.00934 0.00010 0.00009 0.00094 0.00103 -1.00831 D29 2.13233 0.00006 0.00009 0.00091 0.00101 2.13334 D30 0.99547 0.00003 -0.00006 0.00081 0.00075 0.99621 D31 -2.14605 0.00000 -0.00006 0.00078 0.00072 -2.14532 D32 3.12522 0.00001 0.00001 0.00027 0.00028 3.12550 D33 -0.01630 -0.00002 0.00001 0.00025 0.00026 -0.01604 D34 1.08160 0.00001 0.00001 0.00021 0.00022 1.08182 D35 -1.04123 -0.00004 0.00006 -0.00033 -0.00028 -1.04151 D36 -3.07870 0.00000 0.00003 0.00003 0.00005 -3.07864 D37 -3.12026 0.00002 -0.00003 0.00005 0.00003 -3.12023 D38 1.04010 -0.00004 0.00002 -0.00049 -0.00047 1.03963 D39 -0.99737 0.00000 -0.00001 -0.00013 -0.00014 -0.99750 D40 -0.95602 0.00009 0.00009 0.00088 0.00097 -0.95505 D41 -3.07885 0.00003 0.00014 0.00033 0.00047 -3.07838 D42 1.16687 0.00008 0.00011 0.00069 0.00080 1.16767 D43 -1.08377 0.00001 -0.00002 0.00014 0.00011 -1.08366 D44 -3.12822 0.00005 0.00001 0.00152 0.00153 -3.12670 D45 1.06312 0.00004 -0.00024 0.00137 0.00112 1.06425 D46 3.10357 0.00000 0.00003 0.00024 0.00027 3.10385 D47 1.05912 0.00004 0.00007 0.00162 0.00169 1.06081 D48 -1.03272 0.00003 -0.00018 0.00147 0.00128 -1.03143 D49 0.94494 0.00001 -0.00005 0.00053 0.00048 0.94542 D50 -1.09951 0.00005 -0.00002 0.00191 0.00189 -1.09762 D51 3.09183 0.00004 -0.00027 0.00176 0.00149 3.09332 D52 -2.13230 -0.00006 -0.00009 -0.00093 -0.00102 -2.13332 D53 1.00933 -0.00010 -0.00009 -0.00093 -0.00102 1.00831 D54 2.14610 0.00000 0.00006 -0.00080 -0.00074 2.14535 D55 -0.99546 -0.00003 0.00006 -0.00081 -0.00075 -0.99621 D56 0.01631 0.00002 -0.00001 -0.00026 -0.00027 0.01604 D57 -3.12525 -0.00002 -0.00001 -0.00026 -0.00027 -3.12552 D58 0.00015 0.00000 0.00000 -0.00006 -0.00006 0.00010 D59 2.14179 -0.00023 -0.00004 -0.00263 -0.00266 2.13912 D60 -2.11850 -0.00011 0.00022 -0.00150 -0.00127 -2.11977 D61 -2.14138 0.00023 0.00004 0.00248 0.00252 -2.13886 D62 0.00025 0.00000 0.00000 -0.00009 -0.00009 0.00016 D63 2.02315 0.00013 0.00026 0.00104 0.00130 2.02445 D64 2.11887 0.00011 -0.00023 0.00136 0.00113 2.12000 D65 -2.02269 -0.00013 -0.00026 -0.00121 -0.00147 -2.02416 D66 0.00022 0.00000 0.00000 -0.00008 -0.00008 0.00013 D67 -1.85762 0.00004 -0.00001 -0.00187 -0.00188 -1.85950 D68 0.23308 -0.00004 0.00000 -0.00327 -0.00326 0.22982 D69 2.31318 0.00002 -0.00002 -0.00220 -0.00223 2.31095 D70 1.85723 -0.00004 0.00001 0.00201 0.00202 1.85925 D71 -0.23350 0.00004 0.00000 0.00341 0.00341 -0.23009 D72 -2.31360 -0.00001 0.00003 0.00235 0.00238 -2.31122 D73 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00002 D74 3.14154 0.00004 0.00000 0.00001 0.00001 3.14155 D75 -3.14152 -0.00004 0.00000 -0.00002 -0.00002 -3.14154 D76 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 D77 0.38978 -0.00005 0.00003 -0.00566 -0.00562 0.38415 D78 -1.72356 -0.00001 -0.00020 -0.00574 -0.00594 -1.72950 D79 2.44957 -0.00016 0.00034 -0.00686 -0.00652 2.44305 D80 -0.38960 0.00005 -0.00004 0.00559 0.00556 -0.38404 D81 1.72375 0.00001 0.00020 0.00568 0.00588 1.72963 D82 -2.44938 0.00016 -0.00034 0.00680 0.00646 -2.44292 Item Value Threshold Converged? Maximum Force 0.000384 0.000450 YES RMS Force 0.000088 0.000300 YES Maximum Displacement 0.006033 0.001800 NO RMS Displacement 0.001282 0.001200 NO Predicted change in Energy=-5.111820D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.038484 0.777850 -0.557220 2 6 0 0.732166 1.294691 0.115278 3 6 0 0.732116 -1.294648 0.116092 4 6 0 2.038482 -0.778276 -0.556682 5 1 0 2.103424 1.167786 -1.580981 6 1 0 2.903112 1.169581 -0.013115 7 1 0 2.103506 -1.168923 -1.580166 8 1 0 2.903062 -1.169629 -0.012229 9 6 0 -0.434960 0.776741 -0.762009 10 6 0 -0.434941 -0.777207 -0.761591 11 1 0 0.713187 -2.387890 0.150738 12 1 0 0.713278 2.387955 0.149240 13 6 0 0.627559 -0.668931 1.487522 14 1 0 0.559048 -1.276702 2.385700 15 6 0 0.627599 0.669841 1.487103 16 1 0 0.559117 1.278178 2.384898 17 8 0 -1.724907 -1.143407 -0.279139 18 8 0 -1.724859 1.143179 -0.279544 19 1 0 -0.337941 1.187563 -1.774615 20 1 0 -0.337779 -1.188584 -1.773955 21 6 0 -2.341698 -0.000005 0.277142 22 1 0 -2.239307 0.000201 1.372323 23 1 0 -3.402780 -0.000049 -0.000565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.557513 0.000000 3 C 2.540708 2.589339 0.000000 4 C 1.556126 2.540706 1.557516 0.000000 5 H 1.097431 2.184892 3.290004 2.200128 0.000000 6 H 1.094113 2.178335 3.286691 2.199363 1.760031 7 H 2.200130 3.290060 2.184905 1.097430 2.336709 8 H 2.199360 3.286628 2.178326 1.094114 2.926417 9 C 2.481908 1.549222 2.534518 2.928849 2.695742 10 C 2.928789 2.534522 1.549224 2.481897 3.301166 11 H 3.504215 3.682800 1.093954 2.201750 4.192188 12 H 2.201748 1.093954 3.682800 3.504213 2.532782 13 C 2.874866 2.397876 1.511051 2.486248 3.868775 14 H 3.882099 3.434654 2.276267 3.330880 4.908684 15 C 2.486266 1.511051 2.397876 2.874837 3.440807 16 H 3.330903 2.276268 3.434654 3.882064 4.257379 17 O 4.234581 3.483833 2.493200 3.791233 4.657524 18 O 3.791216 2.493153 3.483712 4.234564 4.043525 19 H 2.701354 2.174466 3.298661 3.315912 2.449112 20 H 3.315710 3.298581 2.174444 2.701245 3.398410 21 C 4.526281 3.339323 3.339217 4.526251 4.957366 22 H 4.756823 3.476423 3.476219 4.756739 5.380016 23 H 5.524703 4.334460 4.334393 5.524693 5.846353 6 7 8 9 10 6 H 0.000000 7 H 2.926366 0.000000 8 H 2.339210 1.760034 0.000000 9 C 3.443529 3.301333 3.936105 0.000000 10 C 3.936089 2.695778 3.443516 1.553948 0.000000 11 H 4.180695 2.532764 2.511228 3.488014 2.178266 12 H 2.511208 4.192250 4.180626 2.178265 3.488018 13 C 3.287883 3.440802 2.770896 2.877379 2.489808 14 H 4.151295 4.257353 3.354985 3.887513 3.338106 15 C 2.770984 3.868784 3.287762 2.489772 2.877423 16 H 3.355082 4.908684 4.151152 3.338062 3.887565 17 O 5.180660 4.043522 4.635734 2.363069 1.425088 18 O 4.635708 4.657661 5.180559 1.425092 2.363078 19 H 3.688852 3.398749 4.377952 1.097068 2.212679 20 H 4.377770 2.449043 3.688779 2.212686 1.097065 21 C 5.381470 4.957399 5.381382 2.306257 2.306238 22 H 5.452646 5.379969 5.452471 2.900699 2.900636 23 H 6.413459 5.846417 6.413400 3.160879 3.160886 11 12 13 14 15 11 H 0.000000 12 H 4.775845 0.000000 13 C 2.179253 3.338098 0.000000 14 H 2.500710 4.295957 1.086647 0.000000 15 C 3.338100 2.179250 1.338772 2.145042 0.000000 16 H 4.295959 2.500707 2.145042 2.554881 1.086647 17 O 2.770891 4.312630 2.979986 3.512205 3.455686 18 O 4.312500 2.770891 3.455450 4.263283 2.979789 19 H 4.194725 2.499445 3.875603 4.917867 3.440800 20 H 2.499462 4.194643 3.440807 4.256148 3.875590 21 C 3.879471 3.879639 3.275511 3.806613 3.275580 22 H 3.989044 3.989368 2.946172 3.238549 2.946309 23 H 4.760868 4.760981 4.348039 4.797935 4.348087 16 17 18 19 20 16 H 0.000000 17 O 4.263559 0.000000 18 O 3.511983 2.286586 0.000000 19 H 4.256111 3.097345 2.039791 0.000000 20 H 4.917866 2.039765 3.097478 2.376147 0.000000 21 C 3.806720 1.413240 1.413245 3.104041 3.104096 22 H 3.238782 2.073590 2.073577 3.863708 3.863688 23 H 4.798013 2.049422 2.049443 3.735092 3.735205 21 22 23 21 C 0.000000 22 H 1.099957 0.000000 23 H 1.096821 1.799581 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.033609 0.777943 -0.571844 2 6 0 0.730947 1.294679 0.107790 3 6 0 0.730846 -1.294660 0.108100 4 6 0 2.033576 -0.778184 -0.571608 5 1 0 2.093035 1.168076 -1.595865 6 1 0 2.901166 1.169550 -0.032333 7 1 0 2.093071 -1.168632 -1.595505 8 1 0 2.901072 -1.169660 -0.031902 9 6 0 -0.440904 0.776923 -0.763292 10 6 0 -0.440916 -0.777025 -0.763176 11 1 0 0.712082 -2.387908 0.142634 12 1 0 0.712266 2.387937 0.142066 13 6 0 0.633700 -0.669208 1.480196 14 1 0 0.570021 -1.277153 2.378611 15 6 0 0.633766 0.669564 1.480037 16 1 0 0.570140 1.277728 2.378307 17 8 0 -1.728269 -1.143293 -0.273846 18 8 0 -1.728174 1.143293 -0.273806 19 1 0 -0.349339 1.187941 -1.776326 20 1 0 -0.349224 -1.188206 -1.776130 21 6 0 -2.342027 0.000013 0.285976 22 1 0 -2.233731 0.000004 1.380589 23 1 0 -3.404591 0.000045 0.013995 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0400868 1.1622053 1.0594449 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.9026848991 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.00D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\exercise 2\endo product minimised B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000029 0.000439 -0.000006 Ang= -0.05 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.585707203 A.U. after 8 cycles NFock= 8 Conv=0.45D-08 -V/T= 2.0092 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 -0.000060157 -0.000033694 0.000040673 2 6 0.000077686 0.000026894 -0.000002211 3 6 0.000078207 -0.000027268 -0.000002759 4 6 -0.000060210 0.000033283 0.000041816 5 1 0.000010510 0.000025732 0.000014267 6 1 -0.000006846 0.000023266 -0.000016434 7 1 0.000010082 -0.000025857 0.000014197 8 1 -0.000006523 -0.000023258 -0.000016971 9 6 0.000027353 -0.000056270 -0.000169654 10 6 0.000027753 0.000056587 -0.000171065 11 1 -0.000004648 0.000022985 -0.000017089 12 1 -0.000004705 -0.000022994 -0.000017081 13 6 -0.000024645 0.000099356 0.000005862 14 1 -0.000012016 -0.000045694 -0.000012340 15 6 -0.000023653 -0.000099446 0.000005965 16 1 -0.000011981 0.000045791 -0.000012332 17 8 0.000127390 -0.000135515 0.000150875 18 8 0.000125267 0.000134460 0.000146541 19 1 -0.000002381 -0.000042462 0.000023116 20 1 -0.000002756 0.000043539 0.000022008 21 6 -0.000421396 0.000000507 0.000189413 22 1 0.000074514 -0.000000609 -0.000136964 23 1 0.000083155 0.000000667 -0.000079836 ------------------------------------------------------------------- Cartesian Forces: Max 0.000421396 RMS 0.000084440 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000135882 RMS 0.000033109 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -6.41D-06 DEPred=-5.11D-06 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 1.86D-02 DXNew= 8.4853D-01 5.5784D-02 Trust test= 1.25D+00 RLast= 1.86D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00365 0.00626 0.00718 0.01164 0.01621 Eigenvalues --- 0.01839 0.01963 0.02958 0.03160 0.03710 Eigenvalues --- 0.04255 0.04476 0.04616 0.04853 0.04891 Eigenvalues --- 0.04943 0.05016 0.05475 0.06535 0.06673 Eigenvalues --- 0.07455 0.07566 0.07740 0.07889 0.08383 Eigenvalues --- 0.08483 0.08781 0.09216 0.10139 0.10357 Eigenvalues --- 0.11746 0.12151 0.12554 0.15309 0.16000 Eigenvalues --- 0.16853 0.18523 0.21841 0.23886 0.24230 Eigenvalues --- 0.25537 0.25944 0.27245 0.28071 0.28853 Eigenvalues --- 0.30005 0.32699 0.32904 0.33014 0.33082 Eigenvalues --- 0.33194 0.33199 0.33361 0.33379 0.33874 Eigenvalues --- 0.34499 0.35560 0.35919 0.36217 0.37128 Eigenvalues --- 0.39087 0.39469 0.52178 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-5.54373528D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.39902 -0.35866 -0.06426 0.02390 Iteration 1 RMS(Cart)= 0.00123760 RMS(Int)= 0.00000264 Iteration 2 RMS(Cart)= 0.00000272 RMS(Int)= 0.00000170 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000170 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94327 -0.00007 -0.00004 -0.00032 -0.00036 2.94291 R2 2.94065 0.00001 -0.00025 0.00006 -0.00019 2.94046 R3 2.07384 0.00000 0.00009 -0.00005 0.00003 2.07388 R4 2.06757 -0.00001 0.00021 -0.00013 0.00008 2.06765 R5 2.92761 -0.00001 0.00023 -0.00003 0.00020 2.92781 R6 2.06727 -0.00002 0.00019 -0.00013 0.00006 2.06734 R7 2.85547 0.00000 -0.00029 0.00009 -0.00019 2.85528 R8 2.94328 -0.00007 -0.00004 -0.00032 -0.00036 2.94292 R9 2.92761 -0.00001 0.00023 -0.00003 0.00019 2.92780 R10 2.06727 -0.00002 0.00019 -0.00013 0.00006 2.06734 R11 2.85547 0.00000 -0.00029 0.00009 -0.00020 2.85528 R12 2.07384 0.00000 0.00009 -0.00005 0.00003 2.07388 R13 2.06758 -0.00001 0.00021 -0.00013 0.00008 2.06765 R14 2.93654 -0.00006 0.00077 -0.00058 0.00019 2.93673 R15 2.69303 0.00006 -0.00031 0.00004 -0.00027 2.69276 R16 2.07316 -0.00004 0.00019 -0.00016 0.00003 2.07319 R17 2.69303 0.00006 -0.00031 0.00004 -0.00026 2.69276 R18 2.07315 -0.00004 0.00019 -0.00016 0.00003 2.07318 R19 2.05347 0.00002 -0.00017 0.00012 -0.00005 2.05342 R20 2.52991 -0.00005 0.00003 0.00002 0.00005 2.52996 R21 2.05346 0.00002 -0.00017 0.00012 -0.00005 2.05342 R22 2.67064 0.00014 0.00036 0.00009 0.00044 2.67108 R23 2.67065 0.00014 0.00035 0.00008 0.00044 2.67108 R24 2.07862 -0.00013 0.00015 -0.00039 -0.00024 2.07837 R25 2.07269 -0.00006 0.00011 -0.00013 -0.00003 2.07266 A1 1.90889 0.00000 0.00007 -0.00001 0.00006 1.90895 A2 1.91189 -0.00001 0.00016 -0.00026 -0.00010 1.91179 A3 1.90633 -0.00001 0.00000 -0.00009 -0.00009 1.90624 A4 1.93439 0.00001 0.00007 0.00017 0.00024 1.93463 A5 1.93678 0.00002 -0.00013 0.00028 0.00016 1.93693 A6 1.86496 -0.00001 -0.00017 -0.00012 -0.00028 1.86468 A7 1.85086 0.00002 0.00011 0.00017 0.00027 1.85113 A8 1.93854 0.00000 -0.00001 -0.00002 -0.00003 1.93851 A9 1.88895 0.00001 0.00023 0.00014 0.00037 1.88932 A10 1.91632 0.00000 -0.00008 -0.00012 -0.00020 1.91612 A11 1.90045 -0.00003 -0.00030 -0.00031 -0.00061 1.89984 A12 1.96479 0.00001 0.00005 0.00014 0.00019 1.96498 A13 1.85084 0.00002 0.00011 0.00017 0.00028 1.85112 A14 1.93854 0.00000 -0.00001 -0.00002 -0.00003 1.93851 A15 1.88893 0.00001 0.00023 0.00015 0.00039 1.88931 A16 1.91632 0.00000 -0.00008 -0.00012 -0.00020 1.91612 A17 1.90049 -0.00003 -0.00031 -0.00032 -0.00063 1.89986 A18 1.96479 0.00001 0.00005 0.00014 0.00019 1.96499 A19 1.90889 0.00000 0.00007 -0.00001 0.00006 1.90895 A20 1.93440 0.00001 0.00007 0.00017 0.00024 1.93463 A21 1.93677 0.00002 -0.00013 0.00028 0.00016 1.93693 A22 1.91190 -0.00001 0.00016 -0.00026 -0.00010 1.91180 A23 1.90631 -0.00001 0.00000 -0.00008 -0.00008 1.90623 A24 1.86497 -0.00001 -0.00017 -0.00012 -0.00028 1.86468 A25 1.91152 0.00000 -0.00015 0.00007 -0.00008 1.91144 A26 1.98692 -0.00007 -0.00071 -0.00046 -0.00117 1.98574 A27 1.90801 0.00003 0.00047 0.00002 0.00050 1.90851 A28 1.83077 0.00003 0.00003 0.00016 0.00019 1.83096 A29 1.95489 -0.00002 0.00032 -0.00039 -0.00007 1.95482 A30 1.87155 0.00002 0.00003 0.00058 0.00061 1.87216 A31 1.91151 0.00000 -0.00015 0.00008 -0.00007 1.91144 A32 1.98698 -0.00007 -0.00072 -0.00048 -0.00120 1.98577 A33 1.90798 0.00003 0.00048 0.00003 0.00051 1.90849 A34 1.83076 0.00003 0.00003 0.00017 0.00019 1.83095 A35 1.95490 -0.00002 0.00031 -0.00040 -0.00008 1.95482 A36 1.87152 0.00003 0.00003 0.00059 0.00063 1.87215 A37 2.12109 -0.00004 -0.00007 -0.00010 -0.00018 2.12092 A38 1.99743 0.00000 0.00006 -0.00005 0.00000 1.99743 A39 2.16466 0.00005 0.00002 0.00016 0.00017 2.16484 A40 1.99743 0.00000 0.00006 -0.00005 0.00000 1.99743 A41 2.12110 -0.00005 -0.00007 -0.00010 -0.00018 2.12092 A42 2.16466 0.00005 0.00002 0.00016 0.00017 2.16484 A43 1.89696 0.00001 0.00051 0.00060 0.00109 1.89805 A44 1.89697 0.00001 0.00050 0.00059 0.00108 1.89806 A45 1.88485 -0.00005 0.00012 0.00010 0.00021 1.88506 A46 1.92990 -0.00004 -0.00012 -0.00061 -0.00073 1.92917 A47 1.89919 0.00002 -0.00042 0.00049 0.00008 1.89927 A48 1.92988 -0.00004 -0.00012 -0.00060 -0.00072 1.92916 A49 1.89921 0.00002 -0.00042 0.00048 0.00007 1.89928 A50 1.92000 0.00009 0.00093 0.00018 0.00111 1.92111 D1 -1.08188 0.00001 -0.00008 0.00019 0.00011 -1.08177 D2 3.12015 0.00001 -0.00004 0.00025 0.00021 3.12036 D3 0.95496 -0.00001 -0.00026 -0.00002 -0.00027 0.95469 D4 1.04143 0.00002 0.00015 0.00023 0.00038 1.04181 D5 -1.03972 0.00002 0.00019 0.00029 0.00048 -1.03924 D6 3.07827 0.00000 -0.00003 0.00003 0.00000 3.07827 D7 3.07856 0.00000 0.00004 -0.00010 -0.00006 3.07850 D8 0.99741 -0.00001 0.00008 -0.00004 0.00003 0.99744 D9 -1.16778 -0.00002 -0.00014 -0.00031 -0.00044 -1.16822 D10 0.00006 0.00000 -0.00002 -0.00002 -0.00003 0.00003 D11 2.10976 0.00000 0.00027 -0.00024 0.00003 2.10979 D12 -2.10418 0.00000 0.00002 -0.00010 -0.00007 -2.10426 D13 -2.10962 0.00000 -0.00030 0.00020 -0.00011 -2.10972 D14 0.00008 0.00000 -0.00002 -0.00003 -0.00004 0.00004 D15 2.06932 0.00000 -0.00027 0.00012 -0.00015 2.06918 D16 2.10433 0.00000 -0.00006 0.00005 -0.00001 2.10433 D17 -2.06915 0.00000 0.00023 -0.00017 0.00006 -2.06910 D18 0.00009 0.00000 -0.00002 -0.00003 -0.00005 0.00004 D19 1.08353 -0.00001 -0.00005 -0.00011 -0.00015 1.08338 D20 3.12655 -0.00001 -0.00056 -0.00014 -0.00070 3.12585 D21 -1.06438 0.00000 -0.00065 0.00031 -0.00034 -1.06471 D22 -3.10396 -0.00001 -0.00004 -0.00010 -0.00014 -3.10410 D23 -1.06095 0.00000 -0.00055 -0.00014 -0.00069 -1.06164 D24 1.03131 0.00000 -0.00064 0.00032 -0.00032 1.03099 D25 -0.94556 -0.00002 -0.00022 -0.00021 -0.00043 -0.94599 D26 1.09745 -0.00002 -0.00073 -0.00024 -0.00098 1.09647 D27 -3.09347 -0.00001 -0.00083 0.00021 -0.00062 -3.09409 D28 -1.00831 0.00001 0.00030 0.00007 0.00037 -1.00795 D29 2.13334 0.00000 0.00033 0.00063 0.00096 2.13429 D30 0.99621 0.00002 0.00039 0.00018 0.00057 0.99678 D31 -2.14532 0.00002 0.00042 0.00075 0.00116 -2.14416 D32 3.12550 0.00000 0.00011 -0.00010 0.00001 3.12551 D33 -0.01604 0.00000 0.00014 0.00047 0.00061 -0.01543 D34 1.08182 -0.00001 0.00009 -0.00017 -0.00008 1.08174 D35 -1.04151 -0.00002 -0.00013 -0.00021 -0.00034 -1.04185 D36 -3.07864 0.00000 -0.00002 0.00013 0.00010 -3.07854 D37 -3.12023 -0.00001 0.00006 -0.00022 -0.00016 -3.12040 D38 1.03963 -0.00002 -0.00017 -0.00026 -0.00043 1.03920 D39 -0.99750 0.00001 -0.00006 0.00007 0.00002 -0.99749 D40 -0.95505 0.00001 0.00028 0.00004 0.00032 -0.95473 D41 -3.07838 0.00000 0.00005 0.00000 0.00005 -3.07832 D42 1.16767 0.00002 0.00016 0.00034 0.00050 1.16818 D43 -1.08366 0.00001 0.00008 0.00015 0.00022 -1.08344 D44 -3.12670 0.00001 0.00059 0.00019 0.00078 -3.12591 D45 1.06425 0.00000 0.00069 -0.00028 0.00041 1.06466 D46 3.10385 0.00001 0.00007 0.00014 0.00020 3.10405 D47 1.06081 0.00000 0.00059 0.00018 0.00077 1.06158 D48 -1.03143 0.00000 0.00068 -0.00028 0.00039 -1.03104 D49 0.94542 0.00002 0.00026 0.00025 0.00051 0.94593 D50 -1.09762 0.00002 0.00077 0.00030 0.00107 -1.09655 D51 3.09332 0.00001 0.00087 -0.00017 0.00070 3.09402 D52 -2.13332 0.00000 -0.00033 -0.00064 -0.00097 -2.13429 D53 1.00831 -0.00001 -0.00030 -0.00007 -0.00036 1.00795 D54 2.14535 -0.00002 -0.00043 -0.00075 -0.00118 2.14417 D55 -0.99621 -0.00002 -0.00039 -0.00018 -0.00057 -0.99678 D56 0.01604 0.00000 -0.00014 -0.00047 -0.00061 0.01543 D57 -3.12552 0.00000 -0.00011 0.00011 0.00000 -3.12552 D58 0.00010 0.00000 -0.00002 -0.00003 -0.00005 0.00004 D59 2.13912 -0.00006 -0.00095 -0.00047 -0.00142 2.13771 D60 -2.11977 -0.00002 -0.00074 0.00014 -0.00060 -2.12037 D61 -2.13886 0.00006 0.00089 0.00039 0.00127 -2.13759 D62 0.00016 0.00000 -0.00004 -0.00005 -0.00009 0.00007 D63 2.02445 0.00004 0.00017 0.00055 0.00073 2.02518 D64 2.12000 0.00002 0.00068 -0.00021 0.00047 2.12047 D65 -2.02416 -0.00004 -0.00024 -0.00065 -0.00089 -2.02505 D66 0.00013 0.00000 -0.00003 -0.00004 -0.00008 0.00006 D67 -1.85950 -0.00002 -0.00094 -0.00202 -0.00297 -1.86247 D68 0.22982 -0.00003 -0.00151 -0.00208 -0.00359 0.22623 D69 2.31095 -0.00003 -0.00111 -0.00217 -0.00329 2.30767 D70 1.85925 0.00002 0.00100 0.00210 0.00310 1.86236 D71 -0.23009 0.00003 0.00157 0.00217 0.00374 -0.22635 D72 -2.31122 0.00003 0.00118 0.00226 0.00344 -2.30778 D73 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D74 3.14155 0.00000 -0.00003 -0.00059 -0.00062 3.14093 D75 -3.14154 0.00000 0.00003 0.00058 0.00062 -3.14093 D76 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D77 0.38415 -0.00007 -0.00264 -0.00368 -0.00632 0.37784 D78 -1.72950 0.00003 -0.00249 -0.00263 -0.00512 -1.73462 D79 2.44305 -0.00007 -0.00330 -0.00278 -0.00608 2.43697 D80 -0.38404 0.00007 0.00262 0.00364 0.00626 -0.37778 D81 1.72963 -0.00003 0.00246 0.00259 0.00505 1.73468 D82 -2.44292 0.00007 0.00327 0.00274 0.00601 -2.43691 Item Value Threshold Converged? Maximum Force 0.000136 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.008457 0.001800 NO RMS Displacement 0.001237 0.001200 NO Predicted change in Energy=-1.553493D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.038860 0.777809 -0.557519 2 6 0 0.732890 1.294657 0.115205 3 6 0 0.732871 -1.294631 0.116006 4 6 0 2.038863 -0.778215 -0.557015 5 1 0 2.103624 1.168017 -1.581207 6 1 0 2.903614 1.169704 -0.013648 7 1 0 2.103666 -1.169087 -1.580446 8 1 0 2.903595 -1.169754 -0.012854 9 6 0 -0.434838 0.776774 -0.761507 10 6 0 -0.434827 -0.777275 -0.761057 11 1 0 0.713970 -2.387912 0.150437 12 1 0 0.714003 2.387960 0.148961 13 6 0 0.627928 -0.668961 1.487314 14 1 0 0.558625 -1.276880 2.385300 15 6 0 0.627944 0.669838 1.486901 16 1 0 0.558653 1.278312 2.384511 17 8 0 -1.723649 -1.143685 -0.276126 18 8 0 -1.723629 1.143452 -0.276694 19 1 0 -0.338910 1.187507 -1.774269 20 1 0 -0.338835 -1.188598 -1.773573 21 6 0 -2.342876 0.000025 0.277403 22 1 0 -2.243782 0.000304 1.372758 23 1 0 -3.402793 -0.000045 -0.004656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.557321 0.000000 3 C 2.540522 2.589289 0.000000 4 C 1.556024 2.540521 1.557324 0.000000 5 H 1.097448 2.184665 3.290004 2.200223 0.000000 6 H 1.094156 2.178132 3.286622 2.199416 1.759894 7 H 2.200224 3.290030 2.184671 1.097448 2.337104 8 H 2.199415 3.286592 2.178128 1.094156 2.926578 9 C 2.482095 1.549328 2.534619 2.928994 2.696065 10 C 2.928966 2.534621 1.549327 2.482090 3.301596 11 H 3.504045 3.682787 1.093987 2.201580 4.192178 12 H 2.201579 1.093987 3.682787 3.504044 2.532349 13 C 2.874929 2.397811 1.510948 2.486354 3.868848 14 H 3.882400 3.434604 2.276044 3.331215 4.908943 15 C 2.486362 1.510948 2.397811 2.874916 3.440799 16 H 3.331225 2.276044 3.434604 3.882384 4.257466 17 O 4.234123 3.483279 2.492196 3.790641 4.657812 18 O 3.790632 2.492175 3.483225 4.234115 4.043541 19 H 2.702244 2.174936 3.298919 3.316561 2.450229 20 H 3.316470 3.298884 2.174926 2.702197 3.399447 21 C 4.527876 3.341065 3.341018 4.527863 4.958830 22 H 4.761461 3.481000 3.480911 4.761424 5.384180 23 H 5.524700 4.335262 4.335231 5.524696 5.845555 6 7 8 9 10 6 H 0.000000 7 H 2.926554 0.000000 8 H 2.339458 1.759896 0.000000 9 C 3.443683 3.301672 3.936317 0.000000 10 C 3.936310 2.696082 3.443677 1.554049 0.000000 11 H 4.180682 2.532340 2.510982 3.488072 2.178235 12 H 2.510974 4.192207 4.180649 2.178236 3.488074 13 C 3.288210 3.440796 2.771274 2.876946 2.489248 14 H 4.152072 4.257454 3.355817 3.886755 3.337082 15 C 2.771315 3.868852 3.288153 2.489233 2.876966 16 H 3.355862 4.908942 4.152005 3.337064 3.886778 17 O 5.179983 4.043542 4.634801 2.363216 1.424948 18 O 4.634789 4.657874 5.179936 1.424949 2.363221 19 H 3.689725 3.399600 4.378710 1.097083 2.212729 20 H 4.378630 2.450201 3.689694 2.212732 1.097082 21 C 5.383170 4.958847 5.383130 2.307224 2.307217 22 H 5.457591 5.384161 5.457513 2.903493 2.903466 23 H 6.413982 5.845585 6.413955 3.159909 3.159914 11 12 13 14 15 11 H 0.000000 12 H 4.775873 0.000000 13 C 2.179320 3.338168 0.000000 14 H 2.500628 4.296092 1.086622 0.000000 15 C 3.338169 2.179319 1.338799 2.145143 0.000000 16 H 4.296093 2.500627 2.145142 2.555192 1.086622 17 O 2.769846 4.312234 2.977415 3.508519 3.453566 18 O 4.312176 2.769844 3.453460 4.260622 2.977326 19 H 4.194839 2.499706 3.875458 4.917397 3.440642 20 H 2.499713 4.194803 3.440645 4.255520 3.875453 21 C 3.881066 3.881139 3.276752 3.806891 3.276782 22 H 3.993237 3.993378 2.950890 3.241901 2.950951 23 H 4.761691 4.761741 4.349728 4.799482 4.349750 16 17 18 19 20 16 H 0.000000 17 O 4.260746 0.000000 18 O 3.508420 2.287136 0.000000 19 H 4.255504 3.097804 2.040128 0.000000 20 H 4.917397 2.040117 3.097864 2.376105 0.000000 21 C 3.806939 1.413474 1.413476 3.104087 3.104112 22 H 3.242003 2.073178 2.073171 3.865459 3.865451 23 H 4.799517 2.049667 2.049678 3.732183 3.732234 21 22 23 21 C 0.000000 22 H 1.099828 0.000000 23 H 1.096805 1.800161 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.034094 0.777959 -0.570980 2 6 0 0.731235 1.294648 0.107871 3 6 0 0.731190 -1.294640 0.108008 4 6 0 2.034081 -0.778065 -0.570875 5 1 0 2.094157 1.168429 -1.594854 6 1 0 2.901343 1.169705 -0.030988 7 1 0 2.094175 -1.168675 -1.594693 8 1 0 2.901300 -1.169752 -0.030794 9 6 0 -0.440516 0.777002 -0.763598 10 6 0 -0.440520 -0.777047 -0.763547 11 1 0 0.712435 -2.387930 0.142245 12 1 0 0.712516 2.387943 0.141995 13 6 0 0.632557 -0.669321 1.479945 14 1 0 0.567374 -1.277470 2.378084 15 6 0 0.632586 0.669478 1.479875 16 1 0 0.567428 1.277722 2.377950 17 8 0 -1.727104 -1.143568 -0.272792 18 8 0 -1.727061 1.143568 -0.272773 19 1 0 -0.349238 1.187994 -1.776685 20 1 0 -0.349187 -1.188111 -1.776599 21 6 0 -2.343768 0.000006 0.283871 22 1 0 -2.239641 0.000003 1.378759 23 1 0 -3.404970 0.000019 0.006686 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0404776 1.1623268 1.0593458 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.9087965877 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.99D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\exercise 2\endo product minimised B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000027 0.000238 -0.000005 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.585709195 A.U. after 8 cycles NFock= 8 Conv=0.41D-08 -V/T= 2.0092 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 0.000019572 0.000026579 0.000027852 2 6 0.000010219 0.000041485 -0.000102264 3 6 0.000011071 -0.000041645 -0.000102380 4 6 0.000019204 -0.000026856 0.000028656 5 1 0.000003225 -0.000002658 0.000007529 6 1 -0.000015167 -0.000007326 -0.000019158 7 1 0.000003104 0.000002570 0.000007346 8 1 -0.000015025 0.000007370 -0.000019496 9 6 0.000047706 -0.000169192 -0.000033248 10 6 0.000046536 0.000169578 -0.000034349 11 1 -0.000003087 0.000043694 0.000004014 12 1 -0.000003037 -0.000043770 0.000004004 13 6 -0.000014994 0.000123728 0.000037298 14 1 -0.000004062 -0.000034215 0.000014027 15 6 -0.000014473 -0.000123816 0.000037307 16 1 -0.000004083 0.000034336 0.000014022 17 8 -0.000066216 -0.000095145 0.000072541 18 8 -0.000067755 0.000094734 0.000070491 19 1 0.000001498 -0.000024767 0.000026823 20 1 0.000001385 0.000025235 0.000026475 21 6 0.000026110 0.000000031 -0.000001882 22 1 -0.000026985 -0.000000396 -0.000057476 23 1 0.000045253 0.000000445 -0.000008132 ------------------------------------------------------------------- Cartesian Forces: Max 0.000169578 RMS 0.000051247 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000111895 RMS 0.000021593 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.99D-06 DEPred=-1.55D-06 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 1.74D-02 DXNew= 8.4853D-01 5.2306D-02 Trust test= 1.28D+00 RLast= 1.74D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00365 0.00514 0.00626 0.01164 0.01621 Eigenvalues --- 0.01839 0.01963 0.03039 0.03160 0.03710 Eigenvalues --- 0.04255 0.04474 0.04639 0.04842 0.04894 Eigenvalues --- 0.04943 0.05014 0.05516 0.06535 0.06878 Eigenvalues --- 0.07490 0.07567 0.07741 0.07924 0.08388 Eigenvalues --- 0.08444 0.08792 0.09270 0.10145 0.10582 Eigenvalues --- 0.11747 0.12150 0.12698 0.15076 0.16000 Eigenvalues --- 0.16846 0.18526 0.21792 0.24082 0.24229 Eigenvalues --- 0.25537 0.25924 0.27387 0.28070 0.28687 Eigenvalues --- 0.30310 0.32825 0.32904 0.33014 0.33149 Eigenvalues --- 0.33194 0.33211 0.33379 0.33384 0.33901 Eigenvalues --- 0.34229 0.35736 0.35932 0.36217 0.37032 Eigenvalues --- 0.39100 0.39547 0.52340 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.60605469D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.34917 -0.40283 0.04038 0.01333 -0.00005 Iteration 1 RMS(Cart)= 0.00072312 RMS(Int)= 0.00000072 Iteration 2 RMS(Cart)= 0.00000084 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94291 -0.00001 -0.00013 0.00003 -0.00010 2.94281 R2 2.94046 -0.00001 -0.00004 -0.00004 -0.00009 2.94037 R3 2.07388 -0.00001 0.00000 0.00000 0.00000 2.07388 R4 2.06765 -0.00002 0.00000 -0.00004 -0.00004 2.06762 R5 2.92781 -0.00002 0.00002 -0.00003 -0.00002 2.92779 R6 2.06734 -0.00004 -0.00001 -0.00007 -0.00008 2.06725 R7 2.85528 0.00005 -0.00001 0.00015 0.00014 2.85542 R8 2.94292 -0.00001 -0.00013 0.00003 -0.00010 2.94281 R9 2.92780 -0.00002 0.00002 -0.00003 -0.00002 2.92779 R10 2.06734 -0.00004 -0.00001 -0.00007 -0.00008 2.06725 R11 2.85528 0.00005 -0.00001 0.00015 0.00014 2.85542 R12 2.07388 -0.00001 0.00000 0.00000 0.00000 2.07388 R13 2.06765 -0.00002 0.00000 -0.00004 -0.00004 2.06762 R14 2.93673 -0.00011 -0.00007 -0.00039 -0.00046 2.93627 R15 2.69276 0.00007 0.00002 0.00001 0.00004 2.69280 R16 2.07319 -0.00003 -0.00003 -0.00002 -0.00005 2.07314 R17 2.69276 0.00007 0.00002 0.00001 0.00004 2.69280 R18 2.07318 -0.00003 -0.00003 -0.00002 -0.00005 2.07314 R19 2.05342 0.00003 0.00001 0.00004 0.00005 2.05347 R20 2.52996 -0.00008 -0.00001 -0.00009 -0.00009 2.52987 R21 2.05342 0.00003 0.00001 0.00004 0.00005 2.05347 R22 2.67108 0.00000 0.00017 -0.00006 0.00011 2.67119 R23 2.67108 0.00000 0.00017 -0.00006 0.00011 2.67119 R24 2.07837 -0.00006 -0.00015 -0.00001 -0.00016 2.07822 R25 2.07266 -0.00004 -0.00006 -0.00003 -0.00009 2.07257 A1 1.90895 -0.00001 0.00001 -0.00004 -0.00003 1.90892 A2 1.91179 0.00000 -0.00004 0.00006 0.00001 1.91181 A3 1.90624 0.00001 -0.00003 0.00011 0.00008 1.90632 A4 1.93463 0.00000 0.00009 -0.00009 0.00000 1.93463 A5 1.93693 0.00001 0.00008 -0.00005 0.00004 1.93697 A6 1.86468 0.00000 -0.00010 0.00001 -0.00009 1.86458 A7 1.85113 0.00002 0.00010 0.00016 0.00026 1.85139 A8 1.93851 -0.00001 -0.00001 0.00002 0.00001 1.93852 A9 1.88932 0.00001 0.00009 0.00007 0.00017 1.88949 A10 1.91612 0.00000 -0.00006 0.00001 -0.00005 1.91607 A11 1.89984 -0.00002 -0.00017 -0.00015 -0.00032 1.89952 A12 1.96498 0.00000 0.00005 -0.00010 -0.00005 1.96493 A13 1.85112 0.00002 0.00010 0.00016 0.00026 1.85139 A14 1.93851 -0.00001 -0.00001 0.00002 0.00001 1.93852 A15 1.88931 0.00001 0.00010 0.00008 0.00018 1.88949 A16 1.91612 0.00000 -0.00006 0.00001 -0.00005 1.91607 A17 1.89986 -0.00002 -0.00018 -0.00016 -0.00034 1.89952 A18 1.96499 0.00000 0.00005 -0.00010 -0.00005 1.96494 A19 1.90895 -0.00001 0.00001 -0.00004 -0.00003 1.90891 A20 1.93463 0.00000 0.00009 -0.00009 0.00000 1.93463 A21 1.93693 0.00001 0.00008 -0.00005 0.00004 1.93697 A22 1.91180 0.00000 -0.00005 0.00006 0.00001 1.91181 A23 1.90623 0.00001 -0.00003 0.00012 0.00009 1.90632 A24 1.86468 0.00000 -0.00010 0.00001 -0.00010 1.86459 A25 1.91144 0.00001 -0.00001 0.00003 0.00002 1.91146 A26 1.98574 -0.00002 -0.00034 -0.00009 -0.00043 1.98532 A27 1.90851 0.00000 0.00013 -0.00002 0.00011 1.90862 A28 1.83096 0.00003 0.00008 0.00019 0.00027 1.83123 A29 1.95482 -0.00001 -0.00003 -0.00008 -0.00011 1.95471 A30 1.87216 0.00000 0.00016 -0.00003 0.00013 1.87229 A31 1.91144 0.00001 0.00000 0.00003 0.00003 1.91146 A32 1.98577 -0.00003 -0.00035 -0.00010 -0.00045 1.98532 A33 1.90849 0.00000 0.00014 -0.00002 0.00012 1.90861 A34 1.83095 0.00003 0.00008 0.00020 0.00027 1.83123 A35 1.95482 -0.00001 -0.00004 -0.00008 -0.00012 1.95471 A36 1.87215 0.00000 0.00017 -0.00003 0.00014 1.87229 A37 2.12092 -0.00002 -0.00011 -0.00002 -0.00013 2.12079 A38 1.99743 -0.00001 -0.00001 -0.00005 -0.00007 1.99736 A39 2.16484 0.00003 0.00012 0.00007 0.00020 2.16503 A40 1.99743 -0.00001 -0.00001 -0.00005 -0.00007 1.99736 A41 2.12092 -0.00002 -0.00011 -0.00002 -0.00013 2.12079 A42 2.16484 0.00003 0.00012 0.00007 0.00020 2.16503 A43 1.89805 -0.00005 0.00027 -0.00014 0.00013 1.89818 A44 1.89806 -0.00005 0.00027 -0.00014 0.00012 1.89818 A45 1.88506 0.00004 0.00005 0.00046 0.00051 1.88557 A46 1.92917 0.00000 -0.00026 0.00016 -0.00010 1.92907 A47 1.89927 -0.00002 0.00004 -0.00026 -0.00022 1.89905 A48 1.92916 0.00000 -0.00026 0.00017 -0.00009 1.92907 A49 1.89928 -0.00002 0.00004 -0.00026 -0.00023 1.89905 A50 1.92111 0.00000 0.00039 -0.00027 0.00012 1.92123 D1 -1.08177 0.00002 0.00006 0.00011 0.00017 -1.08160 D2 3.12036 0.00001 0.00008 -0.00001 0.00007 3.12043 D3 0.95469 0.00001 -0.00005 0.00005 0.00001 0.95470 D4 1.04181 0.00001 0.00014 0.00001 0.00015 1.04197 D5 -1.03924 0.00000 0.00016 -0.00011 0.00006 -1.03919 D6 3.07827 0.00000 0.00004 -0.00004 -0.00001 3.07827 D7 3.07850 0.00001 -0.00003 0.00012 0.00009 3.07859 D8 0.99744 0.00000 -0.00001 0.00000 0.00000 0.99744 D9 -1.16822 0.00000 -0.00013 0.00006 -0.00007 -1.16829 D10 0.00003 0.00000 -0.00001 -0.00001 -0.00002 0.00001 D11 2.10979 -0.00001 -0.00001 -0.00002 -0.00003 2.10976 D12 -2.10426 -0.00001 -0.00003 -0.00010 -0.00013 -2.10438 D13 -2.10972 0.00001 -0.00001 0.00000 -0.00001 -2.10974 D14 0.00004 0.00000 -0.00001 -0.00001 -0.00002 0.00001 D15 2.06918 0.00000 -0.00003 -0.00009 -0.00012 2.06905 D16 2.10433 0.00001 0.00001 0.00008 0.00008 2.10441 D17 -2.06910 0.00000 0.00001 0.00006 0.00007 -2.06903 D18 0.00004 0.00000 -0.00001 -0.00001 -0.00003 0.00002 D19 1.08338 0.00000 -0.00005 -0.00005 -0.00010 1.08328 D20 3.12585 0.00002 -0.00017 0.00016 -0.00001 3.12584 D21 -1.06471 0.00001 -0.00009 0.00005 -0.00005 -1.06476 D22 -3.10410 0.00000 -0.00004 0.00007 0.00004 -3.10407 D23 -1.06164 0.00002 -0.00016 0.00028 0.00012 -1.06151 D24 1.03099 0.00001 -0.00008 0.00017 0.00009 1.03108 D25 -0.94599 -0.00002 -0.00013 -0.00014 -0.00027 -0.94627 D26 1.09647 0.00000 -0.00025 0.00006 -0.00018 1.09629 D27 -3.09409 -0.00001 -0.00017 -0.00005 -0.00022 -3.09431 D28 -1.00795 -0.00001 0.00007 -0.00003 0.00004 -1.00791 D29 2.13429 -0.00001 0.00026 -0.00002 0.00024 2.13454 D30 0.99678 0.00001 0.00015 0.00012 0.00027 0.99705 D31 -2.14416 0.00001 0.00034 0.00013 0.00047 -2.14369 D32 3.12551 0.00000 -0.00002 -0.00004 -0.00006 3.12545 D33 -0.01543 0.00000 0.00017 -0.00003 0.00014 -0.01529 D34 1.08174 -0.00002 -0.00005 -0.00010 -0.00015 1.08159 D35 -1.04185 -0.00001 -0.00013 0.00000 -0.00013 -1.04198 D36 -3.07854 -0.00001 0.00004 -0.00011 -0.00007 -3.07861 D37 -3.12040 -0.00001 -0.00007 0.00002 -0.00005 -3.12044 D38 1.03920 0.00000 -0.00015 0.00012 -0.00003 1.03917 D39 -0.99749 0.00000 0.00002 0.00001 0.00003 -0.99745 D40 -0.95473 -0.00001 0.00006 -0.00004 0.00002 -0.95471 D41 -3.07832 0.00000 -0.00002 0.00006 0.00004 -3.07828 D42 1.16818 0.00000 0.00015 -0.00005 0.00010 1.16827 D43 -1.08344 0.00000 0.00007 0.00007 0.00014 -1.08330 D44 -3.12591 -0.00002 0.00019 -0.00014 0.00005 -3.12586 D45 1.06466 -0.00001 0.00011 -0.00003 0.00009 1.06474 D46 3.10405 0.00000 0.00006 -0.00006 0.00000 3.10405 D47 1.06158 -0.00002 0.00018 -0.00026 -0.00008 1.06149 D48 -1.03104 -0.00001 0.00010 -0.00015 -0.00005 -1.03109 D49 0.94593 0.00002 0.00015 0.00017 0.00032 0.94625 D50 -1.09655 0.00000 0.00027 -0.00004 0.00023 -1.09631 D51 3.09402 0.00001 0.00019 0.00007 0.00026 3.09429 D52 -2.13429 0.00001 -0.00027 0.00002 -0.00025 -2.13454 D53 1.00795 0.00001 -0.00007 0.00003 -0.00004 1.00791 D54 2.14417 -0.00001 -0.00034 -0.00014 -0.00048 2.14369 D55 -0.99678 -0.00001 -0.00015 -0.00012 -0.00027 -0.99705 D56 0.01543 0.00000 -0.00017 0.00003 -0.00014 0.01529 D57 -3.12552 0.00000 0.00002 0.00005 0.00007 -3.12545 D58 0.00004 0.00000 -0.00001 -0.00001 -0.00003 0.00001 D59 2.13771 -0.00001 -0.00039 0.00000 -0.00039 2.13732 D60 -2.12037 0.00000 -0.00016 0.00004 -0.00012 -2.12049 D61 -2.13759 0.00001 0.00035 -0.00004 0.00031 -2.13728 D62 0.00007 0.00000 -0.00002 -0.00002 -0.00005 0.00002 D63 2.02518 0.00001 0.00020 0.00002 0.00022 2.02540 D64 2.12047 0.00000 0.00013 -0.00008 0.00005 2.12052 D65 -2.02505 -0.00001 -0.00024 -0.00006 -0.00030 -2.02535 D66 0.00006 0.00000 -0.00002 -0.00002 -0.00004 0.00002 D67 -1.86247 -0.00002 -0.00083 -0.00089 -0.00172 -1.86419 D68 0.22623 -0.00001 -0.00098 -0.00077 -0.00175 0.22447 D69 2.30767 -0.00001 -0.00090 -0.00078 -0.00168 2.30598 D70 1.86236 0.00002 0.00087 0.00093 0.00179 1.86415 D71 -0.22635 0.00001 0.00102 0.00081 0.00183 -0.22451 D72 -2.30778 0.00001 0.00094 0.00082 0.00176 -2.30602 D73 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 D74 3.14093 0.00000 -0.00020 -0.00002 -0.00022 3.14072 D75 -3.14093 0.00000 0.00020 0.00001 0.00021 -3.14071 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 0.37784 -0.00001 -0.00172 -0.00127 -0.00300 0.37484 D78 -1.73462 -0.00003 -0.00128 -0.00187 -0.00315 -1.73777 D79 2.43697 -0.00001 -0.00163 -0.00147 -0.00310 2.43387 D80 -0.37778 0.00000 0.00170 0.00126 0.00296 -0.37482 D81 1.73468 0.00003 0.00126 0.00185 0.00311 1.73779 D82 -2.43691 0.00001 0.00161 0.00145 0.00306 -2.43385 Item Value Threshold Converged? Maximum Force 0.000112 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.005565 0.001800 NO RMS Displacement 0.000723 0.001200 YES Predicted change in Energy=-3.173941D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.039103 0.777791 -0.557719 2 6 0 0.733237 1.294564 0.115145 3 6 0 0.733235 -1.294546 0.115939 4 6 0 2.039106 -0.778187 -0.557234 5 1 0 2.103744 1.168011 -1.581411 6 1 0 2.903947 1.169709 -0.014045 7 1 0 2.103763 -1.169046 -1.580680 8 1 0 2.903944 -1.169762 -0.013302 9 6 0 -0.434842 0.776644 -0.761061 10 6 0 -0.434836 -0.777163 -0.760594 11 1 0 0.714276 -2.387784 0.150340 12 1 0 0.714279 2.387823 0.148875 13 6 0 0.628242 -0.668944 1.487356 14 1 0 0.558733 -1.277058 2.385229 15 6 0 0.628245 0.669804 1.486946 16 1 0 0.558738 1.278469 2.384445 17 8 0 -1.723193 -1.143944 -0.274651 18 8 0 -1.723190 1.143708 -0.275307 19 1 0 -0.339417 1.187240 -1.773898 20 1 0 -0.339388 -1.188368 -1.773182 21 6 0 -2.343409 0.000041 0.277351 22 1 0 -2.246727 0.000357 1.372837 23 1 0 -3.402624 -0.000043 -0.007153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.557268 0.000000 3 C 2.540411 2.589111 0.000000 4 C 1.555979 2.540411 1.557269 0.000000 5 H 1.097449 2.184629 3.289906 2.200183 0.000000 6 H 1.094137 2.178132 3.286555 2.199387 1.759819 7 H 2.200183 3.289915 2.184631 1.097449 2.337057 8 H 2.199387 3.286544 2.178130 1.094137 2.926511 9 C 2.482288 1.549319 2.534435 2.929073 2.696398 10 C 2.929063 2.534436 1.549318 2.482286 3.301791 11 H 3.503909 3.682565 1.093943 2.201508 4.192047 12 H 2.201507 1.093943 3.682565 3.503909 2.532280 13 C 2.875049 2.397781 1.511022 2.486528 3.868959 14 H 3.882633 3.434672 2.276056 3.331435 4.909139 15 C 2.486531 1.511022 2.397781 2.875044 3.440947 16 H 3.331439 2.276056 3.434672 3.882627 4.257611 17 O 4.234155 3.483147 2.491843 3.790584 4.658133 18 O 3.790581 2.491836 3.483129 4.234152 4.043751 19 H 2.702609 2.174991 3.298686 3.316708 2.450807 20 H 3.316678 3.298675 2.174988 2.702594 3.399734 21 C 4.528647 3.341834 3.341818 4.528643 4.959467 22 H 4.764429 3.483812 3.483782 4.764417 5.386798 23 H 5.524540 4.335472 4.335461 5.524539 5.844889 6 7 8 9 10 6 H 0.000000 7 H 2.926503 0.000000 8 H 2.339472 1.759819 0.000000 9 C 3.443842 3.301818 3.936386 0.000000 10 C 3.936383 2.696404 3.443839 1.553806 0.000000 11 H 4.180603 2.532277 2.510976 3.487797 2.178155 12 H 2.510973 4.192057 4.180591 2.178156 3.487797 13 C 3.288417 3.440947 2.771573 2.876674 2.489001 14 H 4.152495 4.257607 3.356259 3.886389 3.336656 15 C 2.771588 3.868960 3.288397 2.488997 2.876680 16 H 3.356275 4.909139 4.152471 3.336651 3.886397 17 O 5.179897 4.043752 4.634584 2.363282 1.424968 18 O 4.634580 4.658155 5.179881 1.424968 2.363283 19 H 3.690094 3.399786 4.378875 1.097057 2.212412 20 H 4.378848 2.450799 3.690084 2.212413 1.097057 21 C 5.384030 4.959474 5.384016 2.307388 2.307385 22 H 5.460793 5.386792 5.460766 2.905007 2.904998 23 H 6.414141 5.844900 6.414131 3.159011 3.159012 11 12 13 14 15 11 H 0.000000 12 H 4.775607 0.000000 13 C 2.179318 3.338077 0.000000 14 H 2.500527 4.296140 1.086650 0.000000 15 C 3.338078 2.179317 1.338749 2.145231 0.000000 16 H 4.296141 2.500526 2.145231 2.555527 1.086650 17 O 2.769298 4.312079 2.976498 3.507117 3.452849 18 O 4.312059 2.769298 3.452814 4.259781 2.976469 19 H 4.194491 2.499746 3.875250 4.917090 3.440525 20 H 2.499748 4.194479 3.440526 4.255216 3.875248 21 C 3.881659 3.881683 3.277554 3.807434 3.277565 22 H 3.995654 3.995702 2.954069 3.244585 2.954089 23 H 4.761825 4.761842 4.350732 4.800688 4.350739 16 17 18 19 20 16 H 0.000000 17 O 4.259822 0.000000 18 O 3.507084 2.287653 0.000000 19 H 4.255211 3.097902 2.040221 0.000000 20 H 4.917090 2.040217 3.097922 2.375609 0.000000 21 C 3.807451 1.413533 1.413534 3.103715 3.103723 22 H 3.244619 2.073097 2.073094 3.866324 3.866322 23 H 4.800700 2.049525 2.049529 3.730184 3.730200 21 22 23 21 C 0.000000 22 H 1.099744 0.000000 23 H 1.096758 1.800131 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.034373 0.777972 -0.570725 2 6 0 0.731384 1.294557 0.107835 3 6 0 0.731368 -1.294554 0.107880 4 6 0 2.034368 -0.778007 -0.570690 5 1 0 2.094663 1.168487 -1.594569 6 1 0 2.901523 1.169728 -0.030620 7 1 0 2.094670 -1.168570 -1.594515 8 1 0 2.901508 -1.169744 -0.030554 9 6 0 -0.440415 0.776896 -0.763546 10 6 0 -0.440416 -0.776910 -0.763529 11 1 0 0.712549 -2.387801 0.142045 12 1 0 0.712576 2.387805 0.141962 13 6 0 0.632212 -0.669348 1.479913 14 1 0 0.566518 -1.277721 2.377896 15 6 0 0.632222 0.669400 1.479889 16 1 0 0.566536 1.277805 2.377852 17 8 0 -1.726698 -1.143826 -0.272218 18 8 0 -1.726683 1.143826 -0.272211 19 1 0 -0.349294 1.187785 -1.776660 20 1 0 -0.349278 -1.187823 -1.776632 21 6 0 -2.344553 0.000002 0.282748 22 1 0 -2.243213 0.000001 1.377813 23 1 0 -3.404969 0.000006 0.002751 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0406886 1.1622973 1.0592401 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.9066160677 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.99D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\exercise 2\endo product minimised B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000014 0.000089 -0.000003 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.585709603 A.U. after 7 cycles NFock= 7 Conv=0.53D-08 -V/T= 2.0092 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 0.000011769 0.000031891 0.000010852 2 6 -0.000002568 0.000024229 -0.000058658 3 6 -0.000002034 -0.000024298 -0.000058535 4 6 0.000011521 -0.000032039 0.000011280 5 1 -0.000003113 -0.000002622 0.000004568 6 1 -0.000009892 -0.000003155 -0.000003551 7 1 -0.000003144 0.000002613 0.000004499 8 1 -0.000009808 0.000003188 -0.000003705 9 6 0.000056574 -0.000081998 -0.000014318 10 6 0.000055815 0.000082088 -0.000014856 11 1 -0.000002391 0.000015283 0.000005263 12 1 -0.000002355 -0.000015252 0.000005251 13 6 -0.000001277 0.000043774 0.000021123 14 1 -0.000001133 -0.000010987 0.000005490 15 6 -0.000001067 -0.000043934 0.000021207 16 1 -0.000001147 0.000011092 0.000005536 17 8 -0.000045132 0.000011949 0.000043878 18 8 -0.000045836 -0.000012038 0.000043263 19 1 0.000008469 -0.000006852 0.000005326 20 1 0.000008484 0.000007003 0.000005239 21 6 0.000004168 0.000000014 -0.000061162 22 1 -0.000010036 -0.000000128 -0.000002800 23 1 -0.000015865 0.000000178 0.000024809 ------------------------------------------------------------------- Cartesian Forces: Max 0.000082088 RMS 0.000026911 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000066723 RMS 0.000011637 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -4.08D-07 DEPred=-3.17D-07 R= 1.29D+00 Trust test= 1.29D+00 RLast= 8.88D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00365 0.00465 0.00626 0.01164 0.01621 Eigenvalues --- 0.01840 0.01963 0.03012 0.03159 0.03710 Eigenvalues --- 0.04255 0.04473 0.04594 0.04838 0.04894 Eigenvalues --- 0.04942 0.05011 0.05548 0.06535 0.06872 Eigenvalues --- 0.07561 0.07568 0.07741 0.07959 0.08391 Eigenvalues --- 0.08444 0.08785 0.09668 0.10147 0.10454 Eigenvalues --- 0.11750 0.12153 0.12470 0.14613 0.16000 Eigenvalues --- 0.16845 0.18528 0.20200 0.24229 0.24778 Eigenvalues --- 0.25537 0.25804 0.27425 0.28070 0.28585 Eigenvalues --- 0.30132 0.32887 0.32904 0.33014 0.33191 Eigenvalues --- 0.33194 0.33230 0.33338 0.33379 0.33903 Eigenvalues --- 0.34486 0.35092 0.35939 0.36217 0.36341 Eigenvalues --- 0.39105 0.39307 0.51253 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-4.20945627D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.12173 -0.02311 -0.18695 0.08261 0.00573 Iteration 1 RMS(Cart)= 0.00014167 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94281 -0.00001 -0.00003 -0.00002 -0.00005 2.94276 R2 2.94037 0.00002 0.00000 0.00008 0.00008 2.94045 R3 2.07388 0.00000 -0.00001 0.00000 -0.00001 2.07387 R4 2.06762 -0.00001 -0.00002 -0.00001 -0.00004 2.06758 R5 2.92779 -0.00001 -0.00002 -0.00005 -0.00007 2.92772 R6 2.06725 -0.00002 -0.00004 -0.00001 -0.00005 2.06720 R7 2.85542 0.00003 0.00007 0.00005 0.00011 2.85553 R8 2.94281 -0.00001 -0.00003 -0.00002 -0.00005 2.94276 R9 2.92779 -0.00001 -0.00002 -0.00005 -0.00007 2.92772 R10 2.06725 -0.00002 -0.00004 -0.00001 -0.00005 2.06720 R11 2.85542 0.00003 0.00007 0.00005 0.00011 2.85553 R12 2.07388 0.00000 -0.00001 0.00000 -0.00001 2.07387 R13 2.06762 -0.00001 -0.00002 -0.00001 -0.00004 2.06758 R14 2.93627 -0.00007 -0.00021 -0.00013 -0.00034 2.93593 R15 2.69280 0.00006 0.00012 0.00004 0.00016 2.69296 R16 2.07314 -0.00001 -0.00004 0.00003 -0.00002 2.07312 R17 2.69280 0.00006 0.00012 0.00004 0.00016 2.69296 R18 2.07314 -0.00001 -0.00004 0.00003 -0.00002 2.07312 R19 2.05347 0.00001 0.00003 0.00000 0.00003 2.05350 R20 2.52987 -0.00003 -0.00003 -0.00001 -0.00005 2.52982 R21 2.05347 0.00001 0.00003 0.00000 0.00003 2.05350 R22 2.67119 -0.00002 0.00005 -0.00009 -0.00004 2.67115 R23 2.67119 -0.00002 0.00005 -0.00009 -0.00004 2.67115 R24 2.07822 0.00000 -0.00010 0.00009 -0.00001 2.07820 R25 2.07257 0.00001 -0.00005 0.00008 0.00002 2.07259 A1 1.90892 -0.00001 -0.00002 0.00000 -0.00002 1.90889 A2 1.91181 0.00000 -0.00002 0.00001 -0.00001 1.91179 A3 1.90632 0.00000 0.00003 -0.00002 0.00000 1.90632 A4 1.93463 0.00000 0.00001 -0.00002 -0.00001 1.93462 A5 1.93697 0.00001 0.00004 0.00000 0.00003 1.93700 A6 1.86458 0.00000 -0.00003 0.00004 0.00001 1.86460 A7 1.85139 0.00000 0.00007 0.00000 0.00008 1.85147 A8 1.93852 0.00000 0.00000 0.00004 0.00004 1.93856 A9 1.88949 0.00000 -0.00001 0.00001 0.00000 1.88949 A10 1.91607 0.00000 -0.00002 0.00003 0.00001 1.91608 A11 1.89952 -0.00001 -0.00003 -0.00005 -0.00008 1.89944 A12 1.96493 0.00000 -0.00002 -0.00003 -0.00005 1.96488 A13 1.85139 0.00000 0.00007 0.00000 0.00008 1.85146 A14 1.93852 0.00000 0.00000 0.00004 0.00004 1.93856 A15 1.88949 0.00000 -0.00001 0.00001 0.00000 1.88949 A16 1.91607 0.00000 -0.00002 0.00003 0.00001 1.91608 A17 1.89952 -0.00001 -0.00003 -0.00005 -0.00008 1.89944 A18 1.96494 0.00000 -0.00002 -0.00004 -0.00005 1.96488 A19 1.90891 -0.00001 -0.00002 0.00000 -0.00002 1.90889 A20 1.93463 0.00000 0.00001 -0.00002 -0.00001 1.93462 A21 1.93697 0.00001 0.00004 0.00000 0.00003 1.93700 A22 1.91181 0.00000 -0.00002 0.00001 -0.00001 1.91179 A23 1.90632 0.00000 0.00003 -0.00002 0.00001 1.90632 A24 1.86459 0.00000 -0.00003 0.00004 0.00001 1.86460 A25 1.91146 0.00001 0.00002 0.00004 0.00005 1.91152 A26 1.98532 0.00000 0.00000 -0.00010 -0.00010 1.98521 A27 1.90862 -0.00001 -0.00001 -0.00003 -0.00004 1.90858 A28 1.83123 0.00000 0.00005 0.00000 0.00005 1.83128 A29 1.95471 0.00000 -0.00006 0.00001 -0.00004 1.95466 A30 1.87229 0.00001 -0.00001 0.00008 0.00007 1.87237 A31 1.91146 0.00001 0.00002 0.00004 0.00005 1.91152 A32 1.98532 0.00000 0.00000 -0.00010 -0.00011 1.98522 A33 1.90861 -0.00001 0.00000 -0.00003 -0.00003 1.90858 A34 1.83123 0.00000 0.00006 0.00000 0.00005 1.83128 A35 1.95471 0.00000 -0.00006 0.00001 -0.00004 1.95466 A36 1.87229 0.00001 -0.00001 0.00008 0.00008 1.87237 A37 2.12079 0.00000 -0.00007 0.00001 -0.00005 2.12074 A38 1.99736 0.00000 -0.00003 0.00000 -0.00003 1.99734 A39 2.16503 0.00001 0.00010 -0.00002 0.00008 2.16511 A40 1.99736 0.00000 -0.00003 0.00000 -0.00002 1.99734 A41 2.12079 0.00000 -0.00007 0.00001 -0.00005 2.12074 A42 2.16503 0.00001 0.00010 -0.00002 0.00008 2.16511 A43 1.89818 0.00001 0.00002 0.00006 0.00007 1.89825 A44 1.89818 0.00001 0.00001 0.00006 0.00007 1.89825 A45 1.88557 -0.00002 0.00003 0.00001 0.00004 1.88561 A46 1.92907 0.00000 -0.00008 0.00000 -0.00008 1.92899 A47 1.89905 0.00002 0.00003 0.00011 0.00014 1.89919 A48 1.92907 0.00000 -0.00008 0.00000 -0.00008 1.92899 A49 1.89905 0.00002 0.00003 0.00011 0.00014 1.89919 A50 1.92123 -0.00002 0.00007 -0.00022 -0.00015 1.92108 D1 -1.08160 0.00001 0.00005 0.00005 0.00010 -1.08150 D2 3.12043 0.00000 0.00003 -0.00002 0.00001 3.12044 D3 0.95470 0.00001 0.00006 -0.00001 0.00005 0.95475 D4 1.04197 0.00000 0.00004 0.00002 0.00006 1.04203 D5 -1.03919 0.00000 0.00002 -0.00004 -0.00002 -1.03921 D6 3.07827 0.00000 0.00004 -0.00003 0.00001 3.07828 D7 3.07859 0.00000 0.00000 0.00007 0.00007 3.07866 D8 0.99744 0.00000 -0.00002 0.00000 -0.00001 0.99743 D9 -1.16829 0.00000 0.00001 0.00002 0.00002 -1.16827 D10 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 D11 2.10976 0.00000 -0.00004 -0.00001 -0.00005 2.10971 D12 -2.10438 0.00000 -0.00005 0.00003 -0.00002 -2.10440 D13 -2.10974 0.00000 0.00003 0.00000 0.00003 -2.10970 D14 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 D15 2.06905 0.00000 -0.00001 0.00003 0.00002 2.06907 D16 2.10441 0.00000 0.00004 -0.00004 0.00000 2.10441 D17 -2.06903 0.00000 0.00000 -0.00004 -0.00004 -2.06906 D18 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D19 1.08328 0.00000 -0.00002 -0.00001 -0.00004 1.08324 D20 3.12584 0.00000 0.00006 -0.00006 0.00000 3.12584 D21 -1.06476 0.00000 0.00004 -0.00004 0.00000 -1.06476 D22 -3.10407 0.00000 0.00001 0.00006 0.00006 -3.10400 D23 -1.06151 0.00000 0.00009 0.00001 0.00010 -1.06141 D24 1.03108 0.00000 0.00007 0.00003 0.00010 1.03118 D25 -0.94627 0.00000 -0.00004 0.00000 -0.00004 -0.94631 D26 1.09629 0.00000 0.00004 -0.00004 0.00000 1.09628 D27 -3.09431 0.00000 0.00002 -0.00002 0.00000 -3.09431 D28 -1.00791 -0.00001 -0.00005 0.00001 -0.00004 -1.00795 D29 2.13454 0.00000 0.00003 -0.00005 -0.00002 2.13452 D30 0.99705 -0.00001 0.00002 -0.00001 0.00001 0.99705 D31 -2.14369 0.00000 0.00010 -0.00007 0.00003 -2.14366 D32 3.12545 -0.00001 -0.00003 -0.00003 -0.00007 3.12538 D33 -0.01529 0.00000 0.00004 -0.00008 -0.00004 -0.01533 D34 1.08159 -0.00001 -0.00005 -0.00004 -0.00009 1.08150 D35 -1.04198 0.00000 -0.00004 -0.00002 -0.00005 -1.04203 D36 -3.07861 0.00000 0.00000 -0.00006 -0.00006 -3.07867 D37 -3.12044 0.00000 -0.00003 0.00002 -0.00001 -3.12045 D38 1.03917 0.00000 -0.00001 0.00005 0.00003 1.03920 D39 -0.99745 0.00000 0.00002 0.00000 0.00002 -0.99743 D40 -0.95471 -0.00001 -0.00005 0.00001 -0.00004 -0.95475 D41 -3.07828 0.00000 -0.00004 0.00004 0.00000 -3.07829 D42 1.16827 0.00000 0.00000 -0.00001 -0.00001 1.16826 D43 -1.08330 0.00000 0.00003 0.00002 0.00005 -1.08325 D44 -3.12586 0.00000 -0.00005 0.00006 0.00001 -3.12584 D45 1.06474 0.00000 -0.00004 0.00004 0.00001 1.06475 D46 3.10405 0.00000 0.00000 -0.00005 -0.00005 3.10400 D47 1.06149 0.00000 -0.00008 -0.00001 -0.00009 1.06140 D48 -1.03109 0.00000 -0.00007 -0.00003 -0.00009 -1.03118 D49 0.94625 0.00000 0.00005 0.00001 0.00005 0.94630 D50 -1.09631 0.00000 -0.00003 0.00005 0.00002 -1.09629 D51 3.09429 0.00000 -0.00002 0.00003 0.00002 3.09430 D52 -2.13454 0.00000 -0.00003 0.00005 0.00002 -2.13452 D53 1.00791 0.00001 0.00005 0.00000 0.00005 1.00795 D54 2.14369 0.00000 -0.00010 0.00007 -0.00003 2.14366 D55 -0.99705 0.00001 -0.00002 0.00001 -0.00001 -0.99705 D56 0.01529 0.00000 -0.00004 0.00009 0.00004 0.01533 D57 -3.12545 0.00001 0.00004 0.00003 0.00007 -3.12539 D58 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 D59 2.13732 0.00000 0.00003 -0.00011 -0.00008 2.13725 D60 -2.12049 0.00000 0.00003 -0.00001 0.00002 -2.12047 D61 -2.13728 0.00000 -0.00004 0.00009 0.00005 -2.13723 D62 0.00002 0.00000 -0.00001 -0.00001 -0.00002 0.00001 D63 2.02540 0.00000 -0.00001 0.00009 0.00008 2.02548 D64 2.12052 0.00000 -0.00004 -0.00001 -0.00004 2.12048 D65 -2.02535 0.00000 0.00000 -0.00011 -0.00011 -2.02546 D66 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D67 -1.86419 -0.00001 -0.00029 -0.00014 -0.00043 -1.86462 D68 0.22447 0.00000 -0.00024 -0.00015 -0.00039 0.22409 D69 2.30598 -0.00001 -0.00028 -0.00010 -0.00037 2.30561 D70 1.86415 0.00001 0.00030 0.00015 0.00045 1.86460 D71 -0.22451 0.00000 0.00024 0.00017 0.00041 -0.22410 D72 -2.30602 0.00001 0.00029 0.00011 0.00040 -2.30563 D73 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D74 3.14072 0.00000 -0.00008 0.00005 -0.00003 3.14069 D75 -3.14071 0.00000 0.00008 -0.00006 0.00002 -3.14069 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 0.37484 -0.00001 -0.00041 -0.00027 -0.00069 0.37415 D78 -1.73777 0.00000 -0.00028 -0.00028 -0.00057 -1.73834 D79 2.43387 0.00001 -0.00034 -0.00008 -0.00042 2.43345 D80 -0.37482 0.00001 0.00041 0.00027 0.00067 -0.37415 D81 1.73779 0.00000 0.00028 0.00028 0.00055 1.73835 D82 -2.43385 -0.00001 0.00033 0.00007 0.00041 -2.43344 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001164 0.001800 YES RMS Displacement 0.000142 0.001200 YES Predicted change in Energy=-4.972970D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5573 -DE/DX = 0.0 ! ! R2 R(1,4) 1.556 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0974 -DE/DX = 0.0 ! ! R4 R(1,6) 1.0941 -DE/DX = 0.0 ! ! R5 R(2,9) 1.5493 -DE/DX = 0.0 ! ! R6 R(2,12) 1.0939 -DE/DX = 0.0 ! ! R7 R(2,15) 1.511 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5573 -DE/DX = 0.0 ! ! R9 R(3,10) 1.5493 -DE/DX = 0.0 ! ! R10 R(3,11) 1.0939 -DE/DX = 0.0 ! ! R11 R(3,13) 1.511 -DE/DX = 0.0 ! ! R12 R(4,7) 1.0974 -DE/DX = 0.0 ! ! R13 R(4,8) 1.0941 -DE/DX = 0.0 ! ! R14 R(9,10) 1.5538 -DE/DX = -0.0001 ! ! R15 R(9,18) 1.425 -DE/DX = 0.0001 ! ! R16 R(9,19) 1.0971 -DE/DX = 0.0 ! ! R17 R(10,17) 1.425 -DE/DX = 0.0001 ! ! R18 R(10,20) 1.0971 -DE/DX = 0.0 ! ! R19 R(13,14) 1.0866 -DE/DX = 0.0 ! ! R20 R(13,15) 1.3387 -DE/DX = 0.0 ! ! R21 R(15,16) 1.0866 -DE/DX = 0.0 ! ! R22 R(17,21) 1.4135 -DE/DX = 0.0 ! ! R23 R(18,21) 1.4135 -DE/DX = 0.0 ! ! R24 R(21,22) 1.0997 -DE/DX = 0.0 ! ! R25 R(21,23) 1.0968 -DE/DX = 0.0 ! ! A1 A(2,1,4) 109.3728 -DE/DX = 0.0 ! ! A2 A(2,1,5) 109.5384 -DE/DX = 0.0 ! ! A3 A(2,1,6) 109.224 -DE/DX = 0.0 ! ! A4 A(4,1,5) 110.8462 -DE/DX = 0.0 ! ! A5 A(4,1,6) 110.98 -DE/DX = 0.0 ! ! A6 A(5,1,6) 106.8328 -DE/DX = 0.0 ! ! A7 A(1,2,9) 106.0768 -DE/DX = 0.0 ! ! A8 A(1,2,12) 111.0691 -DE/DX = 0.0 ! ! A9 A(1,2,15) 108.2599 -DE/DX = 0.0 ! ! A10 A(9,2,12) 109.7826 -DE/DX = 0.0 ! ! A11 A(9,2,15) 108.8342 -DE/DX = 0.0 ! ! A12 A(12,2,15) 112.5825 -DE/DX = 0.0 ! ! A13 A(4,3,10) 106.0767 -DE/DX = 0.0 ! ! A14 A(4,3,11) 111.069 -DE/DX = 0.0 ! ! A15 A(4,3,13) 108.2597 -DE/DX = 0.0 ! ! A16 A(10,3,11) 109.7826 -DE/DX = 0.0 ! ! A17 A(10,3,13) 108.8346 -DE/DX = 0.0 ! ! A18 A(11,3,13) 112.5825 -DE/DX = 0.0 ! ! A19 A(1,4,3) 109.3728 -DE/DX = 0.0 ! ! A20 A(1,4,7) 110.8462 -DE/DX = 0.0 ! ! A21 A(1,4,8) 110.98 -DE/DX = 0.0 ! ! A22 A(3,4,7) 109.5385 -DE/DX = 0.0 ! ! A23 A(3,4,8) 109.2238 -DE/DX = 0.0 ! ! A24 A(7,4,8) 106.8329 -DE/DX = 0.0 ! ! A25 A(2,9,10) 109.5188 -DE/DX = 0.0 ! ! A26 A(2,9,18) 113.7502 -DE/DX = 0.0 ! ! A27 A(2,9,19) 109.3557 -DE/DX = 0.0 ! ! A28 A(10,9,18) 104.9216 -DE/DX = 0.0 ! ! A29 A(10,9,19) 111.9964 -DE/DX = 0.0 ! ! A30 A(18,9,19) 107.2746 -DE/DX = 0.0 ! ! A31 A(3,10,9) 109.5188 -DE/DX = 0.0 ! ! A32 A(3,10,17) 113.7507 -DE/DX = 0.0 ! ! A33 A(3,10,20) 109.3555 -DE/DX = 0.0 ! ! A34 A(9,10,17) 104.9215 -DE/DX = 0.0 ! ! A35 A(9,10,20) 111.9965 -DE/DX = 0.0 ! ! A36 A(17,10,20) 107.2743 -DE/DX = 0.0 ! ! A37 A(3,13,14) 121.5123 -DE/DX = 0.0 ! ! A38 A(3,13,15) 114.4404 -DE/DX = 0.0 ! ! A39 A(14,13,15) 124.0472 -DE/DX = 0.0 ! ! A40 A(2,15,13) 114.4404 -DE/DX = 0.0 ! ! A41 A(2,15,16) 121.5123 -DE/DX = 0.0 ! ! A42 A(13,15,16) 124.0472 -DE/DX = 0.0 ! ! A43 A(10,17,21) 108.7576 -DE/DX = 0.0 ! ! A44 A(9,18,21) 108.7577 -DE/DX = 0.0 ! ! A45 A(17,21,18) 108.035 -DE/DX = 0.0 ! ! A46 A(17,21,22) 110.5277 -DE/DX = 0.0 ! ! A47 A(17,21,23) 108.8074 -DE/DX = 0.0 ! ! A48 A(18,21,22) 110.5274 -DE/DX = 0.0 ! ! A49 A(18,21,23) 108.8077 -DE/DX = 0.0 ! ! A50 A(22,21,23) 110.0783 -DE/DX = 0.0 ! ! D1 D(4,1,2,9) -61.9712 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) 178.7875 -DE/DX = 0.0 ! ! D3 D(4,1,2,15) 54.7002 -DE/DX = 0.0 ! ! D4 D(5,1,2,9) 59.7002 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) -59.5411 -DE/DX = 0.0 ! ! D6 D(5,1,2,15) 176.3717 -DE/DX = 0.0 ! ! D7 D(6,1,2,9) 176.3904 -DE/DX = 0.0 ! ! D8 D(6,1,2,12) 57.1491 -DE/DX = 0.0 ! ! D9 D(6,1,2,15) -66.9382 -DE/DX = 0.0 ! ! D10 D(2,1,4,3) 0.0006 -DE/DX = 0.0 ! ! D11 D(2,1,4,7) 120.8804 -DE/DX = 0.0 ! ! D12 D(2,1,4,8) -120.5724 -DE/DX = 0.0 ! ! D13 D(5,1,4,3) -120.879 -DE/DX = 0.0 ! ! D14 D(5,1,4,7) 0.0008 -DE/DX = 0.0 ! ! D15 D(5,1,4,8) 118.548 -DE/DX = 0.0 ! ! D16 D(6,1,4,3) 120.5738 -DE/DX = 0.0 ! ! D17 D(6,1,4,7) -118.5464 -DE/DX = 0.0 ! ! D18 D(6,1,4,8) 0.0009 -DE/DX = 0.0 ! ! D19 D(1,2,9,10) 62.0674 -DE/DX = 0.0 ! ! D20 D(1,2,9,18) 179.0972 -DE/DX = 0.0 ! ! D21 D(1,2,9,19) -61.0063 -DE/DX = 0.0 ! ! D22 D(12,2,9,10) -177.85 -DE/DX = 0.0 ! ! D23 D(12,2,9,18) -60.8202 -DE/DX = 0.0 ! ! D24 D(12,2,9,19) 59.0763 -DE/DX = 0.0 ! ! D25 D(15,2,9,10) -54.2172 -DE/DX = 0.0 ! ! D26 D(15,2,9,18) 62.8126 -DE/DX = 0.0 ! ! D27 D(15,2,9,19) -177.2909 -DE/DX = 0.0 ! ! D28 D(1,2,15,13) -57.7489 -DE/DX = 0.0 ! ! D29 D(1,2,15,16) 122.3001 -DE/DX = 0.0 ! ! D30 D(9,2,15,13) 57.1266 -DE/DX = 0.0 ! ! D31 D(9,2,15,16) -122.8244 -DE/DX = 0.0 ! ! D32 D(12,2,15,13) 179.075 -DE/DX = 0.0 ! ! D33 D(12,2,15,16) -0.876 -DE/DX = 0.0 ! ! D34 D(10,3,4,1) 61.9706 -DE/DX = 0.0 ! ! D35 D(10,3,4,7) -59.701 -DE/DX = 0.0 ! ! D36 D(10,3,4,8) -176.3912 -DE/DX = 0.0 ! ! D37 D(11,3,4,1) -178.7882 -DE/DX = 0.0 ! ! D38 D(11,3,4,7) 59.5402 -DE/DX = 0.0 ! ! D39 D(11,3,4,8) -57.1499 -DE/DX = 0.0 ! ! D40 D(13,3,4,1) -54.701 -DE/DX = 0.0 ! ! D41 D(13,3,4,7) -176.3726 -DE/DX = 0.0 ! ! D42 D(13,3,4,8) 66.9372 -DE/DX = 0.0 ! ! D43 D(4,3,10,9) -62.0685 -DE/DX = 0.0 ! ! D44 D(4,3,10,17) -179.0985 -DE/DX = 0.0 ! ! D45 D(4,3,10,20) 61.0052 -DE/DX = 0.0 ! ! D46 D(11,3,10,9) 177.8491 -DE/DX = 0.0 ! ! D47 D(11,3,10,17) 60.8191 -DE/DX = 0.0 ! ! D48 D(11,3,10,20) -59.0772 -DE/DX = 0.0 ! ! D49 D(13,3,10,9) 54.2159 -DE/DX = 0.0 ! ! D50 D(13,3,10,17) -62.8141 -DE/DX = 0.0 ! ! D51 D(13,3,10,20) 177.2897 -DE/DX = 0.0 ! ! D52 D(4,3,13,14) -122.2999 -DE/DX = 0.0 ! ! D53 D(4,3,13,15) 57.7488 -DE/DX = 0.0 ! ! D54 D(10,3,13,14) 122.8246 -DE/DX = 0.0 ! ! D55 D(10,3,13,15) -57.1266 -DE/DX = 0.0 ! ! D56 D(11,3,13,14) 0.8759 -DE/DX = 0.0 ! ! D57 D(11,3,13,15) -179.0753 -DE/DX = 0.0 ! ! D58 D(2,9,10,3) 0.0009 -DE/DX = 0.0 ! ! D59 D(2,9,10,17) 122.4595 -DE/DX = 0.0 ! ! D60 D(2,9,10,20) -121.4952 -DE/DX = 0.0 ! ! D61 D(18,9,10,3) -122.4572 -DE/DX = 0.0 ! ! D62 D(18,9,10,17) 0.0014 -DE/DX = 0.0 ! ! D63 D(18,9,10,20) 116.0467 -DE/DX = 0.0 ! ! D64 D(19,9,10,3) 121.4971 -DE/DX = 0.0 ! ! D65 D(19,9,10,17) -116.0442 -DE/DX = 0.0 ! ! D66 D(19,9,10,20) 0.001 -DE/DX = 0.0 ! ! D67 D(2,9,18,21) -106.81 -DE/DX = 0.0 ! ! D68 D(10,9,18,21) 12.8614 -DE/DX = 0.0 ! ! D69 D(19,9,18,21) 132.1231 -DE/DX = 0.0 ! ! D70 D(3,10,17,21) 106.8079 -DE/DX = 0.0 ! ! D71 D(9,10,17,21) -12.8637 -DE/DX = 0.0 ! ! D72 D(20,10,17,21) -132.1254 -DE/DX = 0.0 ! ! D73 D(3,13,15,2) 0.0002 -DE/DX = 0.0 ! ! D74 D(3,13,15,16) 179.9498 -DE/DX = 0.0 ! ! D75 D(14,13,15,2) -179.9497 -DE/DX = 0.0 ! ! D76 D(14,13,15,16) 0.0 -DE/DX = 0.0 ! ! D77 D(10,17,21,18) 21.4767 -DE/DX = 0.0 ! ! D78 D(10,17,21,22) -99.567 -DE/DX = 0.0 ! ! D79 D(10,17,21,23) 139.4503 -DE/DX = 0.0 ! ! D80 D(9,18,21,17) -21.4758 -DE/DX = 0.0 ! ! D81 D(9,18,21,22) 99.5681 -DE/DX = 0.0 ! ! D82 D(9,18,21,23) -139.4491 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.039103 0.777791 -0.557719 2 6 0 0.733237 1.294564 0.115145 3 6 0 0.733235 -1.294546 0.115939 4 6 0 2.039106 -0.778187 -0.557234 5 1 0 2.103744 1.168011 -1.581411 6 1 0 2.903947 1.169709 -0.014045 7 1 0 2.103763 -1.169046 -1.580680 8 1 0 2.903944 -1.169762 -0.013302 9 6 0 -0.434842 0.776644 -0.761061 10 6 0 -0.434836 -0.777163 -0.760594 11 1 0 0.714276 -2.387784 0.150340 12 1 0 0.714279 2.387823 0.148875 13 6 0 0.628242 -0.668944 1.487356 14 1 0 0.558733 -1.277058 2.385229 15 6 0 0.628245 0.669804 1.486946 16 1 0 0.558738 1.278469 2.384445 17 8 0 -1.723193 -1.143944 -0.274651 18 8 0 -1.723190 1.143708 -0.275307 19 1 0 -0.339417 1.187240 -1.773898 20 1 0 -0.339388 -1.188368 -1.773182 21 6 0 -2.343409 0.000041 0.277351 22 1 0 -2.246727 0.000357 1.372837 23 1 0 -3.402624 -0.000043 -0.007153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.557268 0.000000 3 C 2.540411 2.589111 0.000000 4 C 1.555979 2.540411 1.557269 0.000000 5 H 1.097449 2.184629 3.289906 2.200183 0.000000 6 H 1.094137 2.178132 3.286555 2.199387 1.759819 7 H 2.200183 3.289915 2.184631 1.097449 2.337057 8 H 2.199387 3.286544 2.178130 1.094137 2.926511 9 C 2.482288 1.549319 2.534435 2.929073 2.696398 10 C 2.929063 2.534436 1.549318 2.482286 3.301791 11 H 3.503909 3.682565 1.093943 2.201508 4.192047 12 H 2.201507 1.093943 3.682565 3.503909 2.532280 13 C 2.875049 2.397781 1.511022 2.486528 3.868959 14 H 3.882633 3.434672 2.276056 3.331435 4.909139 15 C 2.486531 1.511022 2.397781 2.875044 3.440947 16 H 3.331439 2.276056 3.434672 3.882627 4.257611 17 O 4.234155 3.483147 2.491843 3.790584 4.658133 18 O 3.790581 2.491836 3.483129 4.234152 4.043751 19 H 2.702609 2.174991 3.298686 3.316708 2.450807 20 H 3.316678 3.298675 2.174988 2.702594 3.399734 21 C 4.528647 3.341834 3.341818 4.528643 4.959467 22 H 4.764429 3.483812 3.483782 4.764417 5.386798 23 H 5.524540 4.335472 4.335461 5.524539 5.844889 6 7 8 9 10 6 H 0.000000 7 H 2.926503 0.000000 8 H 2.339472 1.759819 0.000000 9 C 3.443842 3.301818 3.936386 0.000000 10 C 3.936383 2.696404 3.443839 1.553806 0.000000 11 H 4.180603 2.532277 2.510976 3.487797 2.178155 12 H 2.510973 4.192057 4.180591 2.178156 3.487797 13 C 3.288417 3.440947 2.771573 2.876674 2.489001 14 H 4.152495 4.257607 3.356259 3.886389 3.336656 15 C 2.771588 3.868960 3.288397 2.488997 2.876680 16 H 3.356275 4.909139 4.152471 3.336651 3.886397 17 O 5.179897 4.043752 4.634584 2.363282 1.424968 18 O 4.634580 4.658155 5.179881 1.424968 2.363283 19 H 3.690094 3.399786 4.378875 1.097057 2.212412 20 H 4.378848 2.450799 3.690084 2.212413 1.097057 21 C 5.384030 4.959474 5.384016 2.307388 2.307385 22 H 5.460793 5.386792 5.460766 2.905007 2.904998 23 H 6.414141 5.844900 6.414131 3.159011 3.159012 11 12 13 14 15 11 H 0.000000 12 H 4.775607 0.000000 13 C 2.179318 3.338077 0.000000 14 H 2.500527 4.296140 1.086650 0.000000 15 C 3.338078 2.179317 1.338749 2.145231 0.000000 16 H 4.296141 2.500526 2.145231 2.555527 1.086650 17 O 2.769298 4.312079 2.976498 3.507117 3.452849 18 O 4.312059 2.769298 3.452814 4.259781 2.976469 19 H 4.194491 2.499746 3.875250 4.917090 3.440525 20 H 2.499748 4.194479 3.440526 4.255216 3.875248 21 C 3.881659 3.881683 3.277554 3.807434 3.277565 22 H 3.995654 3.995702 2.954069 3.244585 2.954089 23 H 4.761825 4.761842 4.350732 4.800688 4.350739 16 17 18 19 20 16 H 0.000000 17 O 4.259822 0.000000 18 O 3.507084 2.287653 0.000000 19 H 4.255211 3.097902 2.040221 0.000000 20 H 4.917090 2.040217 3.097922 2.375609 0.000000 21 C 3.807451 1.413533 1.413534 3.103715 3.103723 22 H 3.244619 2.073097 2.073094 3.866324 3.866322 23 H 4.800700 2.049525 2.049529 3.730184 3.730200 21 22 23 21 C 0.000000 22 H 1.099744 0.000000 23 H 1.096758 1.800131 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.034373 0.777972 -0.570725 2 6 0 0.731384 1.294557 0.107835 3 6 0 0.731368 -1.294554 0.107880 4 6 0 2.034368 -0.778007 -0.570690 5 1 0 2.094663 1.168487 -1.594569 6 1 0 2.901523 1.169728 -0.030620 7 1 0 2.094670 -1.168570 -1.594515 8 1 0 2.901508 -1.169744 -0.030554 9 6 0 -0.440415 0.776896 -0.763546 10 6 0 -0.440416 -0.776910 -0.763529 11 1 0 0.712549 -2.387801 0.142045 12 1 0 0.712576 2.387805 0.141962 13 6 0 0.632212 -0.669348 1.479913 14 1 0 0.566518 -1.277721 2.377896 15 6 0 0.632222 0.669400 1.479889 16 1 0 0.566536 1.277805 2.377852 17 8 0 -1.726698 -1.143826 -0.272218 18 8 0 -1.726683 1.143826 -0.272211 19 1 0 -0.349294 1.187785 -1.776660 20 1 0 -0.349278 -1.187823 -1.776632 21 6 0 -2.344553 0.000002 0.282748 22 1 0 -2.243213 0.000001 1.377813 23 1 0 -3.404969 0.000006 0.002751 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0406886 1.1622973 1.0592401 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14800 -19.14800 -10.27034 -10.23773 -10.23754 Alpha occ. eigenvalues -- -10.19232 -10.19229 -10.18888 -10.18870 -10.18219 Alpha occ. eigenvalues -- -10.18134 -1.07900 -0.98864 -0.86326 -0.75195 Alpha occ. eigenvalues -- -0.75089 -0.74210 -0.63941 -0.61384 -0.59422 Alpha occ. eigenvalues -- -0.59284 -0.52868 -0.49917 -0.49711 -0.48278 Alpha occ. eigenvalues -- -0.46344 -0.43817 -0.42541 -0.41012 -0.40008 Alpha occ. eigenvalues -- -0.39243 -0.38053 -0.37714 -0.34871 -0.34494 Alpha occ. eigenvalues -- -0.32557 -0.30906 -0.30232 -0.26194 -0.25765 Alpha occ. eigenvalues -- -0.23218 Alpha virt. eigenvalues -- 0.01747 0.07617 0.09739 0.11676 0.12680 Alpha virt. eigenvalues -- 0.13942 0.14529 0.14550 0.16194 0.16358 Alpha virt. eigenvalues -- 0.16520 0.18413 0.18544 0.19513 0.20679 Alpha virt. eigenvalues -- 0.21161 0.22474 0.22840 0.23840 0.23983 Alpha virt. eigenvalues -- 0.25682 0.28436 0.31690 0.34493 0.41231 Alpha virt. eigenvalues -- 0.41458 0.48269 0.50701 0.52716 0.53560 Alpha virt. eigenvalues -- 0.54080 0.55994 0.56469 0.58144 0.59631 Alpha virt. eigenvalues -- 0.60763 0.61680 0.63709 0.63901 0.65524 Alpha virt. eigenvalues -- 0.68625 0.68655 0.70833 0.73029 0.75259 Alpha virt. eigenvalues -- 0.79419 0.80298 0.81774 0.82567 0.83885 Alpha virt. eigenvalues -- 0.84188 0.85425 0.85602 0.85728 0.87661 Alpha virt. eigenvalues -- 0.88861 0.88950 0.89936 0.91902 0.93155 Alpha virt. eigenvalues -- 0.94839 0.96236 0.96405 0.97722 1.00864 Alpha virt. eigenvalues -- 1.07007 1.10732 1.10840 1.14720 1.17860 Alpha virt. eigenvalues -- 1.19558 1.21593 1.27200 1.28479 1.30088 Alpha virt. eigenvalues -- 1.38527 1.39304 1.47963 1.49597 1.50325 Alpha virt. eigenvalues -- 1.56646 1.61879 1.63617 1.68134 1.70706 Alpha virt. eigenvalues -- 1.70786 1.71253 1.74657 1.74988 1.76173 Alpha virt. eigenvalues -- 1.79894 1.83462 1.85149 1.86530 1.87803 Alpha virt. eigenvalues -- 1.92831 1.95744 1.95929 1.99932 2.01307 Alpha virt. eigenvalues -- 2.02660 2.04321 2.04576 2.05992 2.11050 Alpha virt. eigenvalues -- 2.11796 2.13719 2.21859 2.22234 2.24537 Alpha virt. eigenvalues -- 2.25094 2.28206 2.28517 2.31064 2.36417 Alpha virt. eigenvalues -- 2.41737 2.42058 2.44679 2.45427 2.48378 Alpha virt. eigenvalues -- 2.49438 2.54686 2.58989 2.63036 2.66728 Alpha virt. eigenvalues -- 2.67462 2.69678 2.69986 2.70300 2.74316 Alpha virt. eigenvalues -- 2.81971 2.84354 2.87859 2.88833 2.93728 Alpha virt. eigenvalues -- 2.97039 3.14582 4.02867 4.18226 4.20413 Alpha virt. eigenvalues -- 4.27530 4.29375 4.41846 4.42206 4.56475 Alpha virt. eigenvalues -- 4.57010 4.72382 4.98117 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.14800 -19.14800 -10.27034 -10.23773 -10.23754 1 1 C 1S -0.00002 0.00002 -0.00002 -0.00007 -0.00008 2 2S -0.00011 0.00010 -0.00006 -0.00018 -0.00024 3 2PX 0.00003 -0.00003 0.00001 0.00010 0.00014 4 2PY -0.00001 -0.00002 0.00003 0.00002 -0.00004 5 2PZ 0.00002 -0.00001 0.00004 0.00008 0.00003 6 3S 0.00064 -0.00051 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0.003026 -0.042708 0.005446 -0.000116 -0.000170 0.000506 17 O 0.000215 0.000024 -0.049861 0.002811 0.000001 0.000001 18 O 0.002811 -0.049862 0.000023 0.000215 0.000069 -0.000061 19 H 0.000160 -0.064674 0.002838 0.000491 0.006535 -0.000230 20 H 0.000491 0.002838 -0.064674 0.000160 -0.000441 0.000020 21 C -0.000047 0.000408 0.000408 -0.000047 -0.000008 0.000002 22 H -0.000086 0.002649 0.002649 -0.000086 -0.000003 0.000001 23 H 0.000014 -0.000444 -0.000444 0.000014 0.000000 0.000000 7 8 9 10 11 12 1 C -0.032473 -0.030269 -0.033795 -0.016249 0.005288 -0.036562 2 C 0.001133 0.001518 0.343220 -0.048106 0.000148 0.369219 3 C -0.036319 -0.025572 -0.048107 0.343218 0.369219 0.000148 4 C 0.360620 0.367222 -0.016249 -0.033795 -0.036562 0.005288 5 H -0.008683 0.004279 -0.005205 0.001435 -0.000157 -0.001858 6 H 0.004279 -0.009863 0.003783 0.000220 -0.000133 -0.002562 7 H 0.605968 -0.036783 0.001435 -0.005205 -0.001859 -0.000157 8 H -0.036783 0.583397 0.000220 0.003783 -0.002562 -0.000133 9 C 0.001435 0.000220 4.892629 0.331144 0.005480 -0.037270 10 C -0.005205 0.003783 0.331144 4.892628 -0.037270 0.005480 11 H -0.001859 -0.002562 0.005480 -0.037270 0.606830 0.000001 12 H -0.000157 -0.000133 -0.037270 0.005480 0.000001 0.606830 13 C 0.005205 -0.004543 -0.028431 -0.026687 -0.036686 0.006232 14 H -0.000170 0.000506 0.000063 0.002309 -0.005661 -0.000137 15 C 0.000968 0.002201 -0.026688 -0.028432 0.006232 -0.036686 16 H 0.000018 -0.000009 0.002309 0.000063 -0.000137 -0.005661 17 O 0.000069 -0.000061 -0.036360 0.246286 0.000432 -0.000065 18 O 0.000001 0.000001 0.246286 -0.036360 -0.000065 0.000432 19 H -0.000441 0.000020 0.365725 -0.034799 -0.000193 -0.003932 20 H 0.006535 -0.000230 -0.034798 0.365725 -0.003932 -0.000193 21 C -0.000008 0.000002 -0.059602 -0.059601 -0.000365 -0.000365 22 H -0.000003 0.000001 0.001236 0.001235 0.000090 0.000090 23 H 0.000000 0.000000 0.003252 0.003252 -0.000004 -0.000004 13 14 15 16 17 18 1 C -0.030771 -0.000116 -0.029883 0.003026 0.000215 0.002811 2 C -0.045469 0.005446 0.360505 -0.042708 0.000024 -0.049862 3 C 0.360506 -0.042708 -0.045469 0.005446 -0.049861 0.000023 4 C -0.029883 0.003026 -0.030771 -0.000116 0.002811 0.000215 5 H 0.000968 0.000018 0.005205 -0.000170 0.000001 0.000069 6 H 0.002201 -0.000009 -0.004543 0.000506 0.000001 -0.000061 7 H 0.005205 -0.000170 0.000968 0.000018 0.000069 0.000001 8 H -0.004543 0.000506 0.002201 -0.000009 -0.000061 0.000001 9 C -0.028431 0.000063 -0.026688 0.002309 -0.036360 0.246286 10 C -0.026687 0.002309 -0.028432 0.000063 0.246286 -0.036360 11 H -0.036686 -0.005661 0.006232 -0.000137 0.000432 -0.000065 12 H 0.006232 -0.000137 -0.036686 -0.005661 -0.000065 0.000432 13 C 4.941696 0.367828 0.664726 -0.047095 0.005344 -0.000936 14 H 0.367828 0.592201 -0.047095 -0.006758 0.000132 -0.000027 15 C 0.664726 -0.047095 4.941697 0.367828 -0.000935 0.005344 16 H -0.047095 -0.006758 0.367828 0.592201 -0.000027 0.000132 17 O 0.005344 0.000132 -0.000935 -0.000027 8.247637 -0.048661 18 O -0.000936 -0.000027 0.005344 0.000132 -0.048661 8.247640 19 H 0.000872 0.000019 0.005960 -0.000173 0.002296 -0.041649 20 H 0.005960 -0.000173 0.000872 0.000019 -0.041650 0.002296 21 C 0.001171 -0.000082 0.001171 -0.000082 0.264798 0.264797 22 H 0.001423 0.000313 0.001422 0.000313 -0.049625 -0.049626 23 H 0.000368 -0.000003 0.000368 -0.000003 -0.034085 -0.034085 19 20 21 22 23 1 C 0.000160 0.000491 -0.000047 -0.000086 0.000014 2 C -0.064674 0.002838 0.000408 0.002649 -0.000444 3 C 0.002838 -0.064674 0.000408 0.002649 -0.000444 4 C 0.000491 0.000160 -0.000047 -0.000086 0.000014 5 H 0.006535 -0.000441 -0.000008 -0.000003 0.000000 6 H -0.000230 0.000020 0.000002 0.000001 0.000000 7 H -0.000441 0.006535 -0.000008 -0.000003 0.000000 8 H 0.000020 -0.000230 0.000002 0.000001 0.000000 9 C 0.365725 -0.034798 -0.059602 0.001236 0.003252 10 C -0.034799 0.365725 -0.059601 0.001235 0.003252 11 H -0.000193 -0.003932 -0.000365 0.000090 -0.000004 12 H -0.003932 -0.000193 -0.000365 0.000090 -0.000004 13 C 0.000872 0.005960 0.001171 0.001423 0.000368 14 H 0.000019 -0.000173 -0.000082 0.000313 -0.000003 15 C 0.005960 0.000872 0.001171 0.001422 0.000368 16 H -0.000173 0.000019 -0.000082 0.000313 -0.000003 17 O 0.002296 -0.041650 0.264798 -0.049625 -0.034085 18 O -0.041649 0.002296 0.264797 -0.049626 -0.034085 19 H 0.627302 -0.005568 0.006308 -0.000527 0.000260 20 H -0.005568 0.627300 0.006309 -0.000527 0.000260 21 C 0.006308 0.006309 4.639603 0.358832 0.364983 22 H -0.000527 -0.000527 0.358832 0.673620 -0.069858 23 H 0.000260 0.000260 0.364983 -0.069858 0.627354 Mulliken charges: 1 1 C -0.276459 2 C -0.147984 3 C -0.147984 4 C -0.276459 5 H 0.135870 6 H 0.146875 7 H 0.135870 8 H 0.146875 9 C 0.129724 10 C 0.129724 11 H 0.131865 12 H 0.131865 13 C -0.113998 14 H 0.131077 15 C -0.113997 16 H 0.131078 17 O -0.508716 18 O -0.508717 19 H 0.133401 20 H 0.133402 21 C 0.211413 22 H 0.126467 23 H 0.138805 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006286 2 C -0.016118 3 C -0.016119 4 C 0.006286 9 C 0.263126 10 C 0.263126 13 C 0.017080 15 C 0.017081 17 O -0.508716 18 O -0.508717 21 C 0.476685 Electronic spatial extent (au): = 1343.1041 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6754 Y= 0.0000 Z= 0.0881 Tot= 1.6777 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8810 YY= -66.7229 ZZ= -62.1816 XY= 0.0000 XZ= -1.9487 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9525 YY= -1.7944 ZZ= 2.7469 XY= 0.0000 XZ= -1.9487 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -21.3698 YYY= 0.0001 ZZZ= -1.2827 XYY= 6.8157 XXY= 0.0002 XXZ= 3.2840 XZZ= -5.0457 YZZ= 0.0000 YYZ= 1.6155 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -894.7037 YYYY= -445.6100 ZZZZ= -349.6679 XXXY= -0.0002 XXXZ= -5.4135 YYYX= 0.0003 YYYZ= 0.0002 ZZZX= 2.3189 ZZZY= 0.0000 XXYY= -250.0534 XXZZ= -222.8157 YYZZ= -128.5711 XXYZ= -0.0001 YYXZ= 0.8283 ZZXY= -0.0001 N-N= 6.749066160677D+02 E-N=-2.515053761550D+03 KE= 4.960199759535D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.148004 29.025979 2 O -19.147999 29.025868 3 O -10.270338 15.888441 4 O -10.237730 15.886682 5 O -10.237544 15.894772 6 O -10.192321 15.894564 7 O -10.192293 15.885559 8 O -10.188883 15.882878 9 O -10.188703 15.889439 10 O -10.182187 15.875087 11 O -10.181336 15.888670 12 O -1.079004 2.271091 13 O -0.988644 2.734628 14 O -0.863257 1.364114 15 O -0.751948 1.611602 16 O -0.750885 1.498670 17 O -0.742102 1.487951 18 O -0.639410 1.697249 19 O -0.613844 1.655557 20 O -0.594222 1.496207 21 O -0.592836 1.385347 22 O -0.528678 1.004353 23 O -0.499175 1.573286 24 O -0.497108 1.188450 25 O -0.482779 1.455074 26 O -0.463443 1.149507 27 O -0.438168 1.470877 28 O -0.425411 1.185423 29 O -0.410118 1.247950 30 O -0.400080 1.349449 31 O -0.392427 1.552680 32 O -0.380534 1.272570 33 O -0.377142 1.418573 34 O -0.348714 1.567188 35 O -0.344939 1.574100 36 O -0.325572 2.237091 37 O -0.309059 1.459702 38 O -0.302317 1.580021 39 O -0.261940 1.612202 40 O -0.257652 2.138163 41 O -0.232181 1.732969 42 V 0.017470 1.384898 43 V 0.076171 0.907068 44 V 0.097386 1.288844 45 V 0.116761 0.925706 46 V 0.126804 1.647536 47 V 0.139418 1.036992 48 V 0.145294 1.227530 49 V 0.145501 1.326047 50 V 0.161939 1.279271 51 V 0.163583 1.437122 52 V 0.165199 1.462199 53 V 0.184129 1.231462 54 V 0.185445 1.244470 55 V 0.195132 1.330529 56 V 0.206792 1.720911 57 V 0.211609 1.642437 58 V 0.224739 1.678898 59 V 0.228396 1.345002 60 V 0.238405 2.262697 61 V 0.239835 1.342936 62 V 0.256816 1.671847 63 V 0.284357 1.908809 64 V 0.316902 2.134028 65 V 0.344926 1.940991 66 V 0.412314 2.084075 67 V 0.414580 2.306908 68 V 0.482693 1.591794 69 V 0.507009 2.120537 70 V 0.527164 1.955146 71 V 0.535600 1.884540 72 V 0.540798 2.627005 73 V 0.559944 2.117048 74 V 0.564685 2.336902 75 V 0.581442 1.864692 76 V 0.596312 2.428202 77 V 0.607634 2.275309 78 V 0.616797 2.488702 79 V 0.637086 2.072864 80 V 0.639006 2.727392 81 V 0.655241 2.555911 82 V 0.686248 2.595891 83 V 0.686550 2.258100 84 V 0.708335 2.306676 85 V 0.730287 2.110505 86 V 0.752589 2.250408 87 V 0.794190 2.417479 88 V 0.802983 2.483147 89 V 0.817738 2.356046 90 V 0.825673 2.815877 91 V 0.838850 2.570421 92 V 0.841882 2.706111 93 V 0.854249 2.520634 94 V 0.856024 2.398240 95 V 0.857284 2.699940 96 V 0.876614 2.743622 97 V 0.888610 2.396605 98 V 0.889500 2.818867 99 V 0.899358 2.612434 100 V 0.919023 2.545508 101 V 0.931547 2.697237 102 V 0.948392 2.792771 103 V 0.962358 2.762708 104 V 0.964047 2.503744 105 V 0.977223 2.597599 106 V 1.008644 2.595915 107 V 1.070068 2.655767 108 V 1.107316 2.604102 109 V 1.108403 2.749574 110 V 1.147202 2.600380 111 V 1.178598 2.470598 112 V 1.195583 2.769844 113 V 1.215934 2.252884 114 V 1.272005 2.385676 115 V 1.284792 2.421366 116 V 1.300879 2.671120 117 V 1.385273 2.960374 118 V 1.393039 2.854089 119 V 1.479628 2.625838 120 V 1.495971 2.645312 121 V 1.503248 2.698776 122 V 1.566464 2.836017 123 V 1.618787 2.806167 124 V 1.636165 2.820499 125 V 1.681342 2.894474 126 V 1.707063 3.007276 127 V 1.707861 2.953004 128 V 1.712532 3.023379 129 V 1.746572 3.099277 130 V 1.749883 3.004562 131 V 1.761732 3.038214 132 V 1.798944 3.075321 133 V 1.834617 3.160425 134 V 1.851491 3.053068 135 V 1.865301 3.147530 136 V 1.878028 3.566522 137 V 1.928309 3.416691 138 V 1.957435 3.268097 139 V 1.959291 3.421997 140 V 1.999321 3.447019 141 V 2.013071 3.952879 142 V 2.026601 3.614264 143 V 2.043207 3.410283 144 V 2.045763 3.629240 145 V 2.059921 3.704478 146 V 2.110503 3.472697 147 V 2.117961 3.452021 148 V 2.137187 3.626197 149 V 2.218586 3.817076 150 V 2.222345 3.630897 151 V 2.245368 3.718450 152 V 2.250942 3.954244 153 V 2.282064 3.635574 154 V 2.285167 3.656077 155 V 2.310644 3.676153 156 V 2.364174 3.797316 157 V 2.417373 3.754906 158 V 2.420579 3.906934 159 V 2.446787 3.920770 160 V 2.454272 3.866001 161 V 2.483784 3.936187 162 V 2.494379 3.967512 163 V 2.546862 4.033786 164 V 2.589886 4.107257 165 V 2.630361 4.334970 166 V 2.667282 4.166693 167 V 2.674616 4.225479 168 V 2.696778 4.184089 169 V 2.699856 4.172212 170 V 2.702999 4.205269 171 V 2.743157 4.380077 172 V 2.819709 4.336335 173 V 2.843540 4.520621 174 V 2.878590 4.677367 175 V 2.888332 4.567136 176 V 2.937282 4.677534 177 V 2.970388 4.504517 178 V 3.145815 5.105372 179 V 4.028669 10.807897 180 V 4.182259 10.211089 181 V 4.204133 10.679778 182 V 4.275298 10.184719 183 V 4.293748 10.399078 184 V 4.418462 10.691713 185 V 4.422061 10.511263 186 V 4.564749 10.565206 187 V 4.570098 10.684282 188 V 4.723816 11.154860 189 V 4.981174 11.893040 Total kinetic energy from orbitals= 4.960199759535D+02 1|1| IMPERIAL COLLEGE-CHWS-116|FOpt|RB3LYP|6-31G(d)|C9H12O2|CJC415|24- Jan-2018|0||# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid= ultrafine pop=full gfprint||Title Card Required||0,1|C,2.0391027609,0. 7777911262,-0.5577189085|C,0.7332373081,1.2945642062,0.1151447135|C,0. 7332350286,-1.2945462528,0.1159392684|C,2.0391062573,-0.7781874123,-0. 5572335651|H,2.1037438374,1.1680109509,-1.5814106935|H,2.9039466888,1. 169709285,-0.0140454023|H,2.1037626788,-1.1690463126,-1.5806803165|H,2 .9039436989,-1.1697621799,-0.0133023706|C,-0.4348424763,0.7766436839,- 0.7610611548|C,-0.4348356327,-0.777162529,-0.7605944179|H,0.7142761736 ,-2.387783915,0.1503397078|H,0.7142792158,2.3878227631,0.1488749376|C, 0.6282418566,-0.6689443611,1.4873564847|H,0.5587331108,-1.2770578203,2 .3852285097|C,0.6282449529,0.669804433,1.4869457872|H,0.5587383415,1.2 784685965,2.3844446091|O,-1.723193165,-1.1439442379,-0.2746512017|O,-1 .7231904242,1.1437083009,-0.2753067276|H,-0.3394168734,1.1872403291,-1 .7738980292|H,-0.3393880105,-1.1883680657,-1.7731818589|C,-2.343408851 7,0.0000405277,0.2773508958|H,-2.2467265131,0.0003571414,1.3728372472| H,-3.4026240731,-0.0000428873,-0.0071526345||Version=EM64W-G09RevD.01| State=1-A|HF=-500.5857096|RMSD=5.332e-009|RMSF=2.691e-005|Dipole=0.659 0033,0.0000078,0.037469|Quadrupole=-0.6957768,-1.3341053,2.0298822,-0. 0004297,-1.4604255,0.0009507|PG=C01 [X(C9H12O2)]||@ WORK FAITHFULLY FOR EIGHT HOURS A DAY AND DON'T WORRY. IN TIME YOU MAY BECOME BOSS AND WORK TWELVE HOURS A DAY AND HAVE ALL THE WORRY. Job cpu time: 0 days 0 hours 11 minutes 43.0 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Wed Jan 24 17:06:56 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=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: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\exercise 2\endo product minimised B3LYP.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.0391027609,0.7777911262,-0.5577189085 C,0,0.7332373081,1.2945642062,0.1151447135 C,0,0.7332350286,-1.2945462528,0.1159392684 C,0,2.0391062573,-0.7781874123,-0.5572335651 H,0,2.1037438374,1.1680109509,-1.5814106935 H,0,2.9039466888,1.169709285,-0.0140454023 H,0,2.1037626788,-1.1690463126,-1.5806803165 H,0,2.9039436989,-1.1697621799,-0.0133023706 C,0,-0.4348424763,0.7766436839,-0.7610611548 C,0,-0.4348356327,-0.777162529,-0.7605944179 H,0,0.7142761736,-2.387783915,0.1503397078 H,0,0.7142792158,2.3878227631,0.1488749376 C,0,0.6282418566,-0.6689443611,1.4873564847 H,0,0.5587331108,-1.2770578203,2.3852285097 C,0,0.6282449529,0.669804433,1.4869457872 H,0,0.5587383415,1.2784685965,2.3844446091 O,0,-1.723193165,-1.1439442379,-0.2746512017 O,0,-1.7231904242,1.1437083009,-0.2753067276 H,0,-0.3394168734,1.1872403291,-1.7738980292 H,0,-0.3393880105,-1.1883680657,-1.7731818589 C,0,-2.3434088517,0.0000405277,0.2773508958 H,0,-2.2467265131,0.0003571414,1.3728372472 H,0,-3.4026240731,-0.0000428873,-0.0071526345 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5573 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.556 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0974 calculate D2E/DX2 analytically ! ! R4 R(1,6) 1.0941 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.5493 calculate D2E/DX2 analytically ! ! R6 R(2,12) 1.0939 calculate D2E/DX2 analytically ! ! R7 R(2,15) 1.511 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5573 calculate D2E/DX2 analytically ! ! R9 R(3,10) 1.5493 calculate D2E/DX2 analytically ! ! R10 R(3,11) 1.0939 calculate D2E/DX2 analytically ! ! R11 R(3,13) 1.511 calculate D2E/DX2 analytically ! ! R12 R(4,7) 1.0974 calculate D2E/DX2 analytically ! ! R13 R(4,8) 1.0941 calculate D2E/DX2 analytically ! ! R14 R(9,10) 1.5538 calculate D2E/DX2 analytically ! ! R15 R(9,18) 1.425 calculate D2E/DX2 analytically ! ! R16 R(9,19) 1.0971 calculate D2E/DX2 analytically ! ! R17 R(10,17) 1.425 calculate D2E/DX2 analytically ! ! R18 R(10,20) 1.0971 calculate D2E/DX2 analytically ! ! R19 R(13,14) 1.0866 calculate D2E/DX2 analytically ! ! R20 R(13,15) 1.3387 calculate D2E/DX2 analytically ! ! R21 R(15,16) 1.0866 calculate D2E/DX2 analytically ! ! R22 R(17,21) 1.4135 calculate D2E/DX2 analytically ! ! R23 R(18,21) 1.4135 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.0997 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.0968 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 109.3728 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 109.5384 calculate D2E/DX2 analytically ! ! A3 A(2,1,6) 109.224 calculate D2E/DX2 analytically ! ! A4 A(4,1,5) 110.8462 calculate D2E/DX2 analytically ! ! A5 A(4,1,6) 110.98 calculate D2E/DX2 analytically ! ! A6 A(5,1,6) 106.8328 calculate D2E/DX2 analytically ! ! A7 A(1,2,9) 106.0768 calculate D2E/DX2 analytically ! ! A8 A(1,2,12) 111.0691 calculate D2E/DX2 analytically ! ! A9 A(1,2,15) 108.2599 calculate D2E/DX2 analytically ! ! A10 A(9,2,12) 109.7826 calculate D2E/DX2 analytically ! ! A11 A(9,2,15) 108.8342 calculate D2E/DX2 analytically ! ! A12 A(12,2,15) 112.5825 calculate D2E/DX2 analytically ! ! A13 A(4,3,10) 106.0767 calculate D2E/DX2 analytically ! ! A14 A(4,3,11) 111.069 calculate D2E/DX2 analytically ! ! A15 A(4,3,13) 108.2597 calculate D2E/DX2 analytically ! ! A16 A(10,3,11) 109.7826 calculate D2E/DX2 analytically ! ! A17 A(10,3,13) 108.8346 calculate D2E/DX2 analytically ! ! A18 A(11,3,13) 112.5825 calculate D2E/DX2 analytically ! ! A19 A(1,4,3) 109.3728 calculate D2E/DX2 analytically ! ! A20 A(1,4,7) 110.8462 calculate D2E/DX2 analytically ! ! A21 A(1,4,8) 110.98 calculate D2E/DX2 analytically ! ! A22 A(3,4,7) 109.5385 calculate D2E/DX2 analytically ! ! A23 A(3,4,8) 109.2238 calculate D2E/DX2 analytically ! ! A24 A(7,4,8) 106.8329 calculate D2E/DX2 analytically ! ! A25 A(2,9,10) 109.5188 calculate D2E/DX2 analytically ! ! A26 A(2,9,18) 113.7502 calculate D2E/DX2 analytically ! ! A27 A(2,9,19) 109.3557 calculate D2E/DX2 analytically ! ! A28 A(10,9,18) 104.9216 calculate D2E/DX2 analytically ! ! A29 A(10,9,19) 111.9964 calculate D2E/DX2 analytically ! ! A30 A(18,9,19) 107.2746 calculate D2E/DX2 analytically ! ! A31 A(3,10,9) 109.5188 calculate D2E/DX2 analytically ! ! A32 A(3,10,17) 113.7507 calculate D2E/DX2 analytically ! ! A33 A(3,10,20) 109.3555 calculate D2E/DX2 analytically ! ! A34 A(9,10,17) 104.9215 calculate D2E/DX2 analytically ! ! A35 A(9,10,20) 111.9965 calculate D2E/DX2 analytically ! ! A36 A(17,10,20) 107.2743 calculate D2E/DX2 analytically ! ! A37 A(3,13,14) 121.5123 calculate D2E/DX2 analytically ! ! A38 A(3,13,15) 114.4404 calculate D2E/DX2 analytically ! ! A39 A(14,13,15) 124.0472 calculate D2E/DX2 analytically ! ! A40 A(2,15,13) 114.4404 calculate D2E/DX2 analytically ! ! A41 A(2,15,16) 121.5123 calculate D2E/DX2 analytically ! ! A42 A(13,15,16) 124.0472 calculate D2E/DX2 analytically ! ! A43 A(10,17,21) 108.7576 calculate D2E/DX2 analytically ! ! A44 A(9,18,21) 108.7577 calculate D2E/DX2 analytically ! ! A45 A(17,21,18) 108.035 calculate D2E/DX2 analytically ! ! A46 A(17,21,22) 110.5277 calculate D2E/DX2 analytically ! ! A47 A(17,21,23) 108.8074 calculate D2E/DX2 analytically ! ! A48 A(18,21,22) 110.5274 calculate D2E/DX2 analytically ! ! A49 A(18,21,23) 108.8077 calculate D2E/DX2 analytically ! ! A50 A(22,21,23) 110.0783 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,9) -61.9712 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) 178.7875 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,15) 54.7002 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,9) 59.7002 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) -59.5411 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,15) 176.3717 calculate D2E/DX2 analytically ! ! D7 D(6,1,2,9) 176.3904 calculate D2E/DX2 analytically ! ! D8 D(6,1,2,12) 57.1491 calculate D2E/DX2 analytically ! ! D9 D(6,1,2,15) -66.9382 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,3) 0.0006 calculate D2E/DX2 analytically ! ! D11 D(2,1,4,7) 120.8804 calculate D2E/DX2 analytically ! ! D12 D(2,1,4,8) -120.5724 calculate D2E/DX2 analytically ! ! D13 D(5,1,4,3) -120.879 calculate D2E/DX2 analytically ! ! D14 D(5,1,4,7) 0.0008 calculate D2E/DX2 analytically ! ! D15 D(5,1,4,8) 118.548 calculate D2E/DX2 analytically ! ! D16 D(6,1,4,3) 120.5738 calculate D2E/DX2 analytically ! ! D17 D(6,1,4,7) -118.5464 calculate D2E/DX2 analytically ! ! D18 D(6,1,4,8) 0.0009 calculate D2E/DX2 analytically ! ! D19 D(1,2,9,10) 62.0674 calculate D2E/DX2 analytically ! ! D20 D(1,2,9,18) 179.0972 calculate D2E/DX2 analytically ! ! D21 D(1,2,9,19) -61.0063 calculate D2E/DX2 analytically ! ! D22 D(12,2,9,10) -177.85 calculate D2E/DX2 analytically ! ! D23 D(12,2,9,18) -60.8202 calculate D2E/DX2 analytically ! ! D24 D(12,2,9,19) 59.0763 calculate D2E/DX2 analytically ! ! D25 D(15,2,9,10) -54.2172 calculate D2E/DX2 analytically ! ! D26 D(15,2,9,18) 62.8126 calculate D2E/DX2 analytically ! ! D27 D(15,2,9,19) -177.2909 calculate D2E/DX2 analytically ! ! D28 D(1,2,15,13) -57.7489 calculate D2E/DX2 analytically ! ! D29 D(1,2,15,16) 122.3001 calculate D2E/DX2 analytically ! ! D30 D(9,2,15,13) 57.1266 calculate D2E/DX2 analytically ! ! D31 D(9,2,15,16) -122.8244 calculate D2E/DX2 analytically ! ! D32 D(12,2,15,13) 179.075 calculate D2E/DX2 analytically ! ! D33 D(12,2,15,16) -0.876 calculate D2E/DX2 analytically ! ! D34 D(10,3,4,1) 61.9706 calculate D2E/DX2 analytically ! ! D35 D(10,3,4,7) -59.701 calculate D2E/DX2 analytically ! ! D36 D(10,3,4,8) -176.3912 calculate D2E/DX2 analytically ! ! D37 D(11,3,4,1) -178.7882 calculate D2E/DX2 analytically ! ! D38 D(11,3,4,7) 59.5402 calculate D2E/DX2 analytically ! ! D39 D(11,3,4,8) -57.1499 calculate D2E/DX2 analytically ! ! D40 D(13,3,4,1) -54.701 calculate D2E/DX2 analytically ! ! D41 D(13,3,4,7) -176.3726 calculate D2E/DX2 analytically ! ! D42 D(13,3,4,8) 66.9372 calculate D2E/DX2 analytically ! ! D43 D(4,3,10,9) -62.0685 calculate D2E/DX2 analytically ! ! D44 D(4,3,10,17) -179.0985 calculate D2E/DX2 analytically ! ! D45 D(4,3,10,20) 61.0052 calculate D2E/DX2 analytically ! ! D46 D(11,3,10,9) 177.8491 calculate D2E/DX2 analytically ! ! D47 D(11,3,10,17) 60.8191 calculate D2E/DX2 analytically ! ! D48 D(11,3,10,20) -59.0772 calculate D2E/DX2 analytically ! ! D49 D(13,3,10,9) 54.2159 calculate D2E/DX2 analytically ! ! D50 D(13,3,10,17) -62.8141 calculate D2E/DX2 analytically ! ! D51 D(13,3,10,20) 177.2897 calculate D2E/DX2 analytically ! ! D52 D(4,3,13,14) -122.2999 calculate D2E/DX2 analytically ! ! D53 D(4,3,13,15) 57.7488 calculate D2E/DX2 analytically ! ! D54 D(10,3,13,14) 122.8246 calculate D2E/DX2 analytically ! ! D55 D(10,3,13,15) -57.1266 calculate D2E/DX2 analytically ! ! D56 D(11,3,13,14) 0.8759 calculate D2E/DX2 analytically ! ! D57 D(11,3,13,15) -179.0753 calculate D2E/DX2 analytically ! ! D58 D(2,9,10,3) 0.0009 calculate D2E/DX2 analytically ! ! D59 D(2,9,10,17) 122.4595 calculate D2E/DX2 analytically ! ! D60 D(2,9,10,20) -121.4952 calculate D2E/DX2 analytically ! ! D61 D(18,9,10,3) -122.4572 calculate D2E/DX2 analytically ! ! D62 D(18,9,10,17) 0.0014 calculate D2E/DX2 analytically ! ! D63 D(18,9,10,20) 116.0467 calculate D2E/DX2 analytically ! ! D64 D(19,9,10,3) 121.4971 calculate D2E/DX2 analytically ! ! D65 D(19,9,10,17) -116.0442 calculate D2E/DX2 analytically ! ! D66 D(19,9,10,20) 0.001 calculate D2E/DX2 analytically ! ! D67 D(2,9,18,21) -106.81 calculate D2E/DX2 analytically ! ! D68 D(10,9,18,21) 12.8614 calculate D2E/DX2 analytically ! ! D69 D(19,9,18,21) 132.1231 calculate D2E/DX2 analytically ! ! D70 D(3,10,17,21) 106.8079 calculate D2E/DX2 analytically ! ! D71 D(9,10,17,21) -12.8637 calculate D2E/DX2 analytically ! ! D72 D(20,10,17,21) -132.1254 calculate D2E/DX2 analytically ! ! D73 D(3,13,15,2) 0.0002 calculate D2E/DX2 analytically ! ! D74 D(3,13,15,16) 179.9498 calculate D2E/DX2 analytically ! ! D75 D(14,13,15,2) -179.9497 calculate D2E/DX2 analytically ! ! D76 D(14,13,15,16) 0.0 calculate D2E/DX2 analytically ! ! D77 D(10,17,21,18) 21.4767 calculate D2E/DX2 analytically ! ! D78 D(10,17,21,22) -99.567 calculate D2E/DX2 analytically ! ! D79 D(10,17,21,23) 139.4503 calculate D2E/DX2 analytically ! ! D80 D(9,18,21,17) -21.4758 calculate D2E/DX2 analytically ! ! D81 D(9,18,21,22) 99.5681 calculate D2E/DX2 analytically ! ! D82 D(9,18,21,23) -139.4491 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.039103 0.777791 -0.557719 2 6 0 0.733237 1.294564 0.115145 3 6 0 0.733235 -1.294546 0.115939 4 6 0 2.039106 -0.778187 -0.557234 5 1 0 2.103744 1.168011 -1.581411 6 1 0 2.903947 1.169709 -0.014045 7 1 0 2.103763 -1.169046 -1.580680 8 1 0 2.903944 -1.169762 -0.013302 9 6 0 -0.434842 0.776644 -0.761061 10 6 0 -0.434836 -0.777163 -0.760594 11 1 0 0.714276 -2.387784 0.150340 12 1 0 0.714279 2.387823 0.148875 13 6 0 0.628242 -0.668944 1.487356 14 1 0 0.558733 -1.277058 2.385229 15 6 0 0.628245 0.669804 1.486946 16 1 0 0.558738 1.278469 2.384445 17 8 0 -1.723193 -1.143944 -0.274651 18 8 0 -1.723190 1.143708 -0.275307 19 1 0 -0.339417 1.187240 -1.773898 20 1 0 -0.339388 -1.188368 -1.773182 21 6 0 -2.343409 0.000041 0.277351 22 1 0 -2.246727 0.000357 1.372837 23 1 0 -3.402624 -0.000043 -0.007153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.557268 0.000000 3 C 2.540411 2.589111 0.000000 4 C 1.555979 2.540411 1.557269 0.000000 5 H 1.097449 2.184629 3.289906 2.200183 0.000000 6 H 1.094137 2.178132 3.286555 2.199387 1.759819 7 H 2.200183 3.289915 2.184631 1.097449 2.337057 8 H 2.199387 3.286544 2.178130 1.094137 2.926511 9 C 2.482288 1.549319 2.534435 2.929073 2.696398 10 C 2.929063 2.534436 1.549318 2.482286 3.301791 11 H 3.503909 3.682565 1.093943 2.201508 4.192047 12 H 2.201507 1.093943 3.682565 3.503909 2.532280 13 C 2.875049 2.397781 1.511022 2.486528 3.868959 14 H 3.882633 3.434672 2.276056 3.331435 4.909139 15 C 2.486531 1.511022 2.397781 2.875044 3.440947 16 H 3.331439 2.276056 3.434672 3.882627 4.257611 17 O 4.234155 3.483147 2.491843 3.790584 4.658133 18 O 3.790581 2.491836 3.483129 4.234152 4.043751 19 H 2.702609 2.174991 3.298686 3.316708 2.450807 20 H 3.316678 3.298675 2.174988 2.702594 3.399734 21 C 4.528647 3.341834 3.341818 4.528643 4.959467 22 H 4.764429 3.483812 3.483782 4.764417 5.386798 23 H 5.524540 4.335472 4.335461 5.524539 5.844889 6 7 8 9 10 6 H 0.000000 7 H 2.926503 0.000000 8 H 2.339472 1.759819 0.000000 9 C 3.443842 3.301818 3.936386 0.000000 10 C 3.936383 2.696404 3.443839 1.553806 0.000000 11 H 4.180603 2.532277 2.510976 3.487797 2.178155 12 H 2.510973 4.192057 4.180591 2.178156 3.487797 13 C 3.288417 3.440947 2.771573 2.876674 2.489001 14 H 4.152495 4.257607 3.356259 3.886389 3.336656 15 C 2.771588 3.868960 3.288397 2.488997 2.876680 16 H 3.356275 4.909139 4.152471 3.336651 3.886397 17 O 5.179897 4.043752 4.634584 2.363282 1.424968 18 O 4.634580 4.658155 5.179881 1.424968 2.363283 19 H 3.690094 3.399786 4.378875 1.097057 2.212412 20 H 4.378848 2.450799 3.690084 2.212413 1.097057 21 C 5.384030 4.959474 5.384016 2.307388 2.307385 22 H 5.460793 5.386792 5.460766 2.905007 2.904998 23 H 6.414141 5.844900 6.414131 3.159011 3.159012 11 12 13 14 15 11 H 0.000000 12 H 4.775607 0.000000 13 C 2.179318 3.338077 0.000000 14 H 2.500527 4.296140 1.086650 0.000000 15 C 3.338078 2.179317 1.338749 2.145231 0.000000 16 H 4.296141 2.500526 2.145231 2.555527 1.086650 17 O 2.769298 4.312079 2.976498 3.507117 3.452849 18 O 4.312059 2.769298 3.452814 4.259781 2.976469 19 H 4.194491 2.499746 3.875250 4.917090 3.440525 20 H 2.499748 4.194479 3.440526 4.255216 3.875248 21 C 3.881659 3.881683 3.277554 3.807434 3.277565 22 H 3.995654 3.995702 2.954069 3.244585 2.954089 23 H 4.761825 4.761842 4.350732 4.800688 4.350739 16 17 18 19 20 16 H 0.000000 17 O 4.259822 0.000000 18 O 3.507084 2.287653 0.000000 19 H 4.255211 3.097902 2.040221 0.000000 20 H 4.917090 2.040217 3.097922 2.375609 0.000000 21 C 3.807451 1.413533 1.413534 3.103715 3.103723 22 H 3.244619 2.073097 2.073094 3.866324 3.866322 23 H 4.800700 2.049525 2.049529 3.730184 3.730200 21 22 23 21 C 0.000000 22 H 1.099744 0.000000 23 H 1.096758 1.800131 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.034373 0.777972 -0.570725 2 6 0 0.731384 1.294557 0.107835 3 6 0 0.731368 -1.294554 0.107880 4 6 0 2.034368 -0.778007 -0.570690 5 1 0 2.094663 1.168487 -1.594569 6 1 0 2.901523 1.169728 -0.030620 7 1 0 2.094670 -1.168570 -1.594515 8 1 0 2.901508 -1.169744 -0.030554 9 6 0 -0.440415 0.776896 -0.763546 10 6 0 -0.440416 -0.776910 -0.763529 11 1 0 0.712549 -2.387801 0.142045 12 1 0 0.712576 2.387805 0.141962 13 6 0 0.632212 -0.669348 1.479913 14 1 0 0.566518 -1.277721 2.377896 15 6 0 0.632222 0.669400 1.479889 16 1 0 0.566536 1.277805 2.377852 17 8 0 -1.726698 -1.143826 -0.272218 18 8 0 -1.726683 1.143826 -0.272211 19 1 0 -0.349294 1.187785 -1.776660 20 1 0 -0.349278 -1.187823 -1.776632 21 6 0 -2.344553 0.000002 0.282748 22 1 0 -2.243213 0.000001 1.377813 23 1 0 -3.404969 0.000006 0.002751 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0406886 1.1622973 1.0592401 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 3.844407542787 1.470153189397 -1.078513645441 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 3.844407542787 1.470153189397 -1.078513645441 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 3.844407542787 1.470153189397 -1.078513645441 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 3.844407542787 1.470153189397 -1.078513645441 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 1.382114946723 2.446357516687 0.203778887832 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 1.382114946723 2.446357516687 0.203778887832 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 1.382114946723 2.446357516687 0.203778887832 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 1.382114946723 2.446357516687 0.203778887832 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 1.382085637081 -2.446352408061 0.203864403717 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 1.382085637081 -2.446352408061 0.203864403717 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 1.382085637081 -2.446352408061 0.203864403717 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 1.382085637081 -2.446352408061 0.203864403717 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 3.844399187497 -1.470220259310 -1.078447477729 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 3.844399187497 -1.470220259310 -1.078447477729 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 3.844399187497 -1.470220259310 -1.078447477729 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 3.844399187497 -1.470220259310 -1.078447477729 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 3.958339065339 2.208121028438 -3.013299215954 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 3.958339065339 2.208121028438 -3.013299215954 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 5.483084462682 2.210465312709 -0.057864196462 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 5.483084462682 2.210465312709 -0.057864196462 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 21 S 3 bf 65 - 65 3.958352207761 -2.208277371013 -3.013197299826 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 22 S 1 bf 66 - 66 3.958352207761 -2.208277371013 -3.013197299826 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 5.483056422740 -2.210495272853 -0.057739511745 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 24 S 1 bf 68 - 68 5.483056422740 -2.210495272853 -0.057739511745 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 25 S 6 bf 69 - 69 -0.832263157991 1.468120291887 -1.442892158595 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C9 Shell 26 SP 3 bf 70 - 73 -0.832263157991 1.468120291887 -1.442892158595 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C9 Shell 27 SP 1 bf 74 - 77 -0.832263157991 1.468120291887 -1.442892158595 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 28 D 1 bf 78 - 83 -0.832263157991 1.468120291887 -1.442892158595 0.8000000000D+00 0.1000000000D+01 Atom C10 Shell 29 S 6 bf 84 - 84 -0.832265311380 -1.468148046322 -1.442859990662 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C10 Shell 30 SP 3 bf 85 - 88 -0.832265311380 -1.468148046322 -1.442859990662 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C10 Shell 31 SP 1 bf 89 - 92 -0.832265311380 -1.468148046322 -1.442859990662 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 32 D 1 bf 93 - 98 -0.832265311380 -1.468148046322 -1.442859990662 0.8000000000D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 1.346522094326 -4.512290730686 0.268425679621 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 1.346522094326 -4.512290730686 0.268425679621 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 1.346573965757 4.512298432227 0.268269436804 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 1.346573965757 4.512298432227 0.268269436804 0.1612777588D+00 0.1000000000D+01 Atom C13 Shell 37 S 6 bf 103 - 103 1.194706910881 -1.264885275179 2.796629647126 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C13 Shell 38 SP 3 bf 104 - 107 1.194706910881 -1.264885275179 2.796629647126 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C13 Shell 39 SP 1 bf 108 - 111 1.194706910881 -1.264885275179 2.796629647126 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 40 D 1 bf 112 - 117 1.194706910881 -1.264885275179 2.796629647126 0.8000000000D+00 0.1000000000D+01 Atom H14 Shell 41 S 3 bf 118 - 118 1.070563223928 -2.414543528118 4.493572437804 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 42 S 1 bf 119 - 119 1.070563223928 -2.414543528118 4.493572437804 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 43 S 6 bf 120 - 120 1.194725690962 1.264983425076 2.796585682723 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 44 SP 3 bf 121 - 124 1.194725690962 1.264983425076 2.796585682723 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 45 SP 1 bf 125 - 128 1.194725690962 1.264983425076 2.796585682723 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 46 D 1 bf 129 - 134 1.194725690962 1.264983425076 2.796585682723 0.8000000000D+00 0.1000000000D+01 Atom H16 Shell 47 S 3 bf 135 - 135 1.070597789034 2.414701751458 4.493488664685 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 48 S 1 bf 136 - 136 1.070597789034 2.414701751458 4.493488664685 0.1612777588D+00 0.1000000000D+01 Atom O17 Shell 49 S 6 bf 137 - 137 -3.262985770685 -2.161518159937 -0.514416526819 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O17 Shell 50 SP 3 bf 138 - 141 -3.262985770685 -2.161518159937 -0.514416526819 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O17 Shell 51 SP 1 bf 142 - 145 -3.262985770685 -2.161518159937 -0.514416526819 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O17 Shell 52 D 1 bf 146 - 151 -3.262985770685 -2.161518159937 -0.514416526819 0.8000000000D+00 0.1000000000D+01 Atom O18 Shell 53 S 6 bf 152 - 152 -3.262958126627 2.161518803063 -0.514404188878 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O18 Shell 54 SP 3 bf 153 - 156 -3.262958126627 2.161518803063 -0.514404188878 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O18 Shell 55 SP 1 bf 157 - 160 -3.262958126627 2.161518803063 -0.514404188878 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O18 Shell 56 D 1 bf 161 - 166 -3.262958126627 2.161518803063 -0.514404188878 0.8000000000D+00 0.1000000000D+01 Atom H19 Shell 57 S 3 bf 167 - 167 -0.660070364071 2.244588500841 -3.357401337058 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 58 S 1 bf 168 - 168 -0.660070364071 2.244588500841 -3.357401337058 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 59 S 3 bf 169 - 169 -0.660038865370 -2.244660968118 -3.357347431693 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 60 S 1 bf 170 - 170 -0.660038865370 -2.244660968118 -3.357347431693 0.1612777588D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 -4.430563398454 0.000003818305 0.534316272646 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C21 Shell 62 SP 3 bf 172 - 175 -4.430563398454 0.000003818305 0.534316272646 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C21 Shell 63 SP 1 bf 176 - 179 -4.430563398454 0.000003818305 0.534316272646 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 -4.430563398454 0.000003818305 0.534316272646 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 -4.239058952949 0.000002013715 2.603689922815 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 -4.239058952949 0.000002013715 2.603689922815 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 -6.434458159309 0.000012171514 0.005198846877 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 -6.434458159309 0.000012171514 0.005198846877 0.1612777588D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.9066160677 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.99D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\exercise 2\endo product minimised B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.585709603 A.U. after 1 cycles NFock= 1 Conv=0.54D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 7.50D+01 3.70D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.39D+01 7.78D-01. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.26D-01 5.76D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 3.89D-04 2.18D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 5.61D-07 9.30D-05. 49 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 4.19D-10 2.61D-06. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 3.25D-13 7.69D-08. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 2.56D-16 1.91D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 399 with 72 vectors. Isotropic polarizability for W= 0.000000 88.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14800 -19.14800 -10.27034 -10.23773 -10.23754 Alpha occ. eigenvalues -- -10.19232 -10.19229 -10.18888 -10.18870 -10.18219 Alpha occ. eigenvalues -- -10.18134 -1.07900 -0.98864 -0.86326 -0.75195 Alpha occ. eigenvalues -- -0.75089 -0.74210 -0.63941 -0.61384 -0.59422 Alpha occ. eigenvalues -- -0.59284 -0.52868 -0.49917 -0.49711 -0.48278 Alpha occ. eigenvalues -- -0.46344 -0.43817 -0.42541 -0.41012 -0.40008 Alpha occ. eigenvalues -- -0.39243 -0.38053 -0.37714 -0.34871 -0.34494 Alpha occ. eigenvalues -- -0.32557 -0.30906 -0.30232 -0.26194 -0.25765 Alpha occ. eigenvalues -- -0.23218 Alpha virt. eigenvalues -- 0.01747 0.07617 0.09739 0.11676 0.12680 Alpha virt. eigenvalues -- 0.13942 0.14529 0.14550 0.16194 0.16358 Alpha virt. eigenvalues -- 0.16520 0.18413 0.18544 0.19513 0.20679 Alpha virt. eigenvalues -- 0.21161 0.22474 0.22840 0.23840 0.23983 Alpha virt. eigenvalues -- 0.25682 0.28436 0.31690 0.34493 0.41231 Alpha virt. eigenvalues -- 0.41458 0.48269 0.50701 0.52716 0.53560 Alpha virt. eigenvalues -- 0.54080 0.55994 0.56469 0.58144 0.59631 Alpha virt. eigenvalues -- 0.60763 0.61680 0.63709 0.63901 0.65524 Alpha virt. eigenvalues -- 0.68625 0.68655 0.70833 0.73029 0.75259 Alpha virt. eigenvalues -- 0.79419 0.80298 0.81774 0.82567 0.83885 Alpha virt. eigenvalues -- 0.84188 0.85425 0.85602 0.85728 0.87661 Alpha virt. eigenvalues -- 0.88861 0.88950 0.89936 0.91902 0.93155 Alpha virt. eigenvalues -- 0.94839 0.96236 0.96405 0.97722 1.00864 Alpha virt. eigenvalues -- 1.07007 1.10732 1.10840 1.14720 1.17860 Alpha virt. eigenvalues -- 1.19558 1.21593 1.27200 1.28479 1.30088 Alpha virt. eigenvalues -- 1.38527 1.39304 1.47963 1.49597 1.50325 Alpha virt. eigenvalues -- 1.56646 1.61879 1.63617 1.68134 1.70706 Alpha virt. eigenvalues -- 1.70786 1.71253 1.74657 1.74988 1.76173 Alpha virt. eigenvalues -- 1.79894 1.83462 1.85149 1.86530 1.87803 Alpha virt. eigenvalues -- 1.92831 1.95744 1.95929 1.99932 2.01307 Alpha virt. eigenvalues -- 2.02660 2.04321 2.04576 2.05992 2.11050 Alpha virt. eigenvalues -- 2.11796 2.13719 2.21859 2.22234 2.24537 Alpha virt. eigenvalues -- 2.25094 2.28206 2.28517 2.31064 2.36417 Alpha virt. eigenvalues -- 2.41737 2.42058 2.44679 2.45427 2.48378 Alpha virt. eigenvalues -- 2.49438 2.54686 2.58989 2.63036 2.66728 Alpha virt. eigenvalues -- 2.67462 2.69678 2.69986 2.70300 2.74316 Alpha virt. eigenvalues -- 2.81971 2.84354 2.87859 2.88833 2.93728 Alpha virt. eigenvalues -- 2.97039 3.14582 4.02867 4.18226 4.20413 Alpha virt. eigenvalues -- 4.27530 4.29375 4.41846 4.42206 4.56475 Alpha virt. eigenvalues -- 4.57010 4.72382 4.98117 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.14800 -19.14800 -10.27034 -10.23773 -10.23754 1 1 C 1S -0.00002 0.00002 -0.00002 -0.00007 -0.00008 2 2S -0.00011 0.00010 -0.00006 -0.00018 -0.00024 3 2PX 0.00003 -0.00003 0.00001 0.00010 0.00014 4 2PY -0.00001 -0.00002 0.00003 0.00002 -0.00004 5 2PZ 0.00002 -0.00001 0.00004 0.00008 0.00003 6 3S 0.00063 -0.00052 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0.003026 -0.042708 0.005446 -0.000116 -0.000170 0.000506 17 O 0.000215 0.000024 -0.049861 0.002811 0.000001 0.000001 18 O 0.002811 -0.049862 0.000023 0.000215 0.000069 -0.000061 19 H 0.000160 -0.064674 0.002838 0.000491 0.006535 -0.000230 20 H 0.000491 0.002838 -0.064674 0.000160 -0.000441 0.000020 21 C -0.000047 0.000408 0.000408 -0.000047 -0.000008 0.000002 22 H -0.000086 0.002649 0.002649 -0.000086 -0.000003 0.000001 23 H 0.000014 -0.000444 -0.000444 0.000014 0.000000 0.000000 7 8 9 10 11 12 1 C -0.032473 -0.030269 -0.033795 -0.016249 0.005288 -0.036562 2 C 0.001133 0.001518 0.343220 -0.048106 0.000148 0.369219 3 C -0.036318 -0.025572 -0.048107 0.343218 0.369219 0.000148 4 C 0.360620 0.367222 -0.016249 -0.033795 -0.036562 0.005288 5 H -0.008683 0.004279 -0.005205 0.001435 -0.000157 -0.001858 6 H 0.004279 -0.009863 0.003783 0.000220 -0.000133 -0.002562 7 H 0.605967 -0.036783 0.001435 -0.005205 -0.001859 -0.000157 8 H -0.036783 0.583397 0.000220 0.003783 -0.002562 -0.000133 9 C 0.001435 0.000220 4.892629 0.331144 0.005480 -0.037270 10 C -0.005205 0.003783 0.331144 4.892629 -0.037270 0.005480 11 H -0.001859 -0.002562 0.005480 -0.037270 0.606830 0.000001 12 H -0.000157 -0.000133 -0.037270 0.005480 0.000001 0.606830 13 C 0.005205 -0.004543 -0.028431 -0.026687 -0.036686 0.006232 14 H -0.000170 0.000506 0.000063 0.002309 -0.005661 -0.000137 15 C 0.000968 0.002201 -0.026688 -0.028432 0.006232 -0.036686 16 H 0.000018 -0.000009 0.002309 0.000063 -0.000137 -0.005661 17 O 0.000069 -0.000061 -0.036360 0.246286 0.000432 -0.000065 18 O 0.000001 0.000001 0.246286 -0.036360 -0.000065 0.000432 19 H -0.000441 0.000020 0.365725 -0.034799 -0.000193 -0.003932 20 H 0.006535 -0.000230 -0.034798 0.365725 -0.003932 -0.000193 21 C -0.000008 0.000002 -0.059602 -0.059601 -0.000365 -0.000365 22 H -0.000003 0.000001 0.001236 0.001235 0.000090 0.000090 23 H 0.000000 0.000000 0.003252 0.003252 -0.000004 -0.000004 13 14 15 16 17 18 1 C -0.030771 -0.000116 -0.029883 0.003026 0.000215 0.002811 2 C -0.045469 0.005446 0.360505 -0.042708 0.000024 -0.049862 3 C 0.360506 -0.042708 -0.045469 0.005446 -0.049861 0.000023 4 C -0.029883 0.003026 -0.030771 -0.000116 0.002811 0.000215 5 H 0.000968 0.000018 0.005205 -0.000170 0.000001 0.000069 6 H 0.002201 -0.000009 -0.004543 0.000506 0.000001 -0.000061 7 H 0.005205 -0.000170 0.000968 0.000018 0.000069 0.000001 8 H -0.004543 0.000506 0.002201 -0.000009 -0.000061 0.000001 9 C -0.028431 0.000063 -0.026688 0.002309 -0.036360 0.246286 10 C -0.026687 0.002309 -0.028432 0.000063 0.246286 -0.036360 11 H -0.036686 -0.005661 0.006232 -0.000137 0.000432 -0.000065 12 H 0.006232 -0.000137 -0.036686 -0.005661 -0.000065 0.000432 13 C 4.941699 0.367828 0.664726 -0.047095 0.005344 -0.000936 14 H 0.367828 0.592201 -0.047095 -0.006758 0.000132 -0.000027 15 C 0.664726 -0.047095 4.941695 0.367828 -0.000935 0.005344 16 H -0.047095 -0.006758 0.367828 0.592201 -0.000027 0.000132 17 O 0.005344 0.000132 -0.000935 -0.000027 8.247637 -0.048661 18 O -0.000936 -0.000027 0.005344 0.000132 -0.048661 8.247640 19 H 0.000872 0.000019 0.005960 -0.000173 0.002296 -0.041650 20 H 0.005960 -0.000173 0.000872 0.000019 -0.041650 0.002296 21 C 0.001171 -0.000082 0.001171 -0.000082 0.264798 0.264797 22 H 0.001423 0.000313 0.001422 0.000313 -0.049625 -0.049626 23 H 0.000368 -0.000003 0.000368 -0.000003 -0.034085 -0.034085 19 20 21 22 23 1 C 0.000160 0.000491 -0.000047 -0.000086 0.000014 2 C -0.064674 0.002838 0.000408 0.002649 -0.000444 3 C 0.002838 -0.064674 0.000408 0.002649 -0.000444 4 C 0.000491 0.000160 -0.000047 -0.000086 0.000014 5 H 0.006535 -0.000441 -0.000008 -0.000003 0.000000 6 H -0.000230 0.000020 0.000002 0.000001 0.000000 7 H -0.000441 0.006535 -0.000008 -0.000003 0.000000 8 H 0.000020 -0.000230 0.000002 0.000001 0.000000 9 C 0.365725 -0.034798 -0.059602 0.001236 0.003252 10 C -0.034799 0.365725 -0.059601 0.001235 0.003252 11 H -0.000193 -0.003932 -0.000365 0.000090 -0.000004 12 H -0.003932 -0.000193 -0.000365 0.000090 -0.000004 13 C 0.000872 0.005960 0.001171 0.001423 0.000368 14 H 0.000019 -0.000173 -0.000082 0.000313 -0.000003 15 C 0.005960 0.000872 0.001171 0.001422 0.000368 16 H -0.000173 0.000019 -0.000082 0.000313 -0.000003 17 O 0.002296 -0.041650 0.264798 -0.049625 -0.034085 18 O -0.041650 0.002296 0.264797 -0.049626 -0.034085 19 H 0.627302 -0.005568 0.006308 -0.000527 0.000260 20 H -0.005568 0.627300 0.006309 -0.000527 0.000260 21 C 0.006308 0.006309 4.639603 0.358832 0.364983 22 H -0.000527 -0.000527 0.358832 0.673620 -0.069858 23 H 0.000260 0.000260 0.364983 -0.069858 0.627354 Mulliken charges: 1 1 C -0.276459 2 C -0.147983 3 C -0.147984 4 C -0.276459 5 H 0.135870 6 H 0.146875 7 H 0.135870 8 H 0.146875 9 C 0.129724 10 C 0.129724 11 H 0.131865 12 H 0.131865 13 C -0.114000 14 H 0.131078 15 C -0.113995 16 H 0.131078 17 O -0.508716 18 O -0.508717 19 H 0.133401 20 H 0.133402 21 C 0.211413 22 H 0.126466 23 H 0.138805 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006286 2 C -0.016118 3 C -0.016119 4 C 0.006286 9 C 0.263126 10 C 0.263126 13 C 0.017078 15 C 0.017083 17 O -0.508716 18 O -0.508717 21 C 0.476685 APT charges: 1 1 C 0.091033 2 C 0.049087 3 C 0.049083 4 C 0.091033 5 H -0.042335 6 H -0.040329 7 H -0.042335 8 H -0.040329 9 C 0.434934 10 C 0.434936 11 H -0.043183 12 H -0.043183 13 C -0.035103 14 H 0.011831 15 C -0.035099 16 H 0.011830 17 O -0.688288 18 O -0.688289 19 H -0.070864 20 H -0.070861 21 C 0.839487 22 H -0.093063 23 H -0.079994 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.008369 2 C 0.005904 3 C 0.005901 4 C 0.008369 9 C 0.364071 10 C 0.364075 13 C -0.023272 15 C -0.023269 17 O -0.688288 18 O -0.688289 21 C 0.666431 Electronic spatial extent (au): = 1343.1041 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6754 Y= 0.0000 Z= 0.0881 Tot= 1.6777 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8810 YY= -66.7229 ZZ= -62.1816 XY= 0.0000 XZ= -1.9487 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9525 YY= -1.7944 ZZ= 2.7469 XY= 0.0000 XZ= -1.9487 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -21.3698 YYY= 0.0001 ZZZ= -1.2827 XYY= 6.8157 XXY= 0.0002 XXZ= 3.2840 XZZ= -5.0457 YZZ= 0.0000 YYZ= 1.6155 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -894.7038 YYYY= -445.6101 ZZZZ= -349.6678 XXXY= -0.0002 XXXZ= -5.4135 YYYX= 0.0003 YYYZ= 0.0002 ZZZX= 2.3189 ZZZY= 0.0000 XXYY= -250.0534 XXZZ= -222.8157 YYZZ= -128.5711 XXYZ= -0.0001 YYXZ= 0.8283 ZZXY= -0.0001 N-N= 6.749066160677D+02 E-N=-2.515053760513D+03 KE= 4.960199758876D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.148004 29.025979 2 O -19.147999 29.025868 3 O -10.270338 15.888441 4 O -10.237730 15.886682 5 O -10.237544 15.894772 6 O -10.192321 15.894564 7 O -10.192293 15.885560 8 O -10.188883 15.882878 9 O -10.188703 15.889439 10 O -10.182187 15.875087 11 O -10.181336 15.888670 12 O -1.079004 2.271091 13 O -0.988644 2.734628 14 O -0.863257 1.364114 15 O -0.751948 1.611602 16 O -0.750885 1.498670 17 O -0.742102 1.487952 18 O -0.639410 1.697249 19 O -0.613844 1.655557 20 O -0.594222 1.496207 21 O -0.592836 1.385347 22 O -0.528678 1.004353 23 O -0.499175 1.573286 24 O -0.497108 1.188450 25 O -0.482779 1.455074 26 O -0.463443 1.149507 27 O -0.438168 1.470877 28 O -0.425411 1.185423 29 O -0.410118 1.247950 30 O -0.400080 1.349449 31 O -0.392427 1.552679 32 O -0.380534 1.272569 33 O -0.377142 1.418574 34 O -0.348714 1.567188 35 O -0.344939 1.574100 36 O -0.325572 2.237091 37 O -0.309059 1.459702 38 O -0.302317 1.580021 39 O -0.261940 1.612201 40 O -0.257652 2.138163 41 O -0.232181 1.732970 42 V 0.017470 1.384898 43 V 0.076171 0.907068 44 V 0.097386 1.288844 45 V 0.116761 0.925706 46 V 0.126804 1.647535 47 V 0.139418 1.036992 48 V 0.145294 1.227530 49 V 0.145501 1.326047 50 V 0.161939 1.279271 51 V 0.163583 1.437122 52 V 0.165199 1.462199 53 V 0.184129 1.231462 54 V 0.185445 1.244470 55 V 0.195132 1.330529 56 V 0.206792 1.720910 57 V 0.211610 1.642438 58 V 0.224739 1.678898 59 V 0.228396 1.345002 60 V 0.238405 2.262698 61 V 0.239835 1.342936 62 V 0.256816 1.671847 63 V 0.284357 1.908809 64 V 0.316902 2.134028 65 V 0.344926 1.940991 66 V 0.412314 2.084071 67 V 0.414580 2.306913 68 V 0.482693 1.591794 69 V 0.507009 2.120537 70 V 0.527164 1.955146 71 V 0.535600 1.884540 72 V 0.540798 2.627006 73 V 0.559944 2.117048 74 V 0.564685 2.336902 75 V 0.581442 1.864692 76 V 0.596312 2.428202 77 V 0.607634 2.275309 78 V 0.616797 2.488702 79 V 0.637086 2.072864 80 V 0.639006 2.727392 81 V 0.655241 2.555911 82 V 0.686248 2.595891 83 V 0.686550 2.258100 84 V 0.708335 2.306676 85 V 0.730287 2.110505 86 V 0.752589 2.250409 87 V 0.794190 2.417479 88 V 0.802983 2.483147 89 V 0.817738 2.356046 90 V 0.825673 2.815877 91 V 0.838850 2.570421 92 V 0.841881 2.706111 93 V 0.854249 2.520634 94 V 0.856024 2.398240 95 V 0.857284 2.699940 96 V 0.876614 2.743622 97 V 0.888610 2.396605 98 V 0.889500 2.818867 99 V 0.899358 2.612434 100 V 0.919023 2.545508 101 V 0.931547 2.697237 102 V 0.948392 2.792771 103 V 0.962358 2.762708 104 V 0.964047 2.503744 105 V 0.977223 2.597599 106 V 1.008644 2.595915 107 V 1.070068 2.655766 108 V 1.107316 2.604102 109 V 1.108403 2.749574 110 V 1.147202 2.600380 111 V 1.178598 2.470598 112 V 1.195583 2.769844 113 V 1.215934 2.252884 114 V 1.272005 2.385676 115 V 1.284792 2.421366 116 V 1.300879 2.671120 117 V 1.385273 2.960374 118 V 1.393039 2.854089 119 V 1.479629 2.625838 120 V 1.495971 2.645312 121 V 1.503248 2.698776 122 V 1.566464 2.836017 123 V 1.618787 2.806167 124 V 1.636165 2.820499 125 V 1.681342 2.894474 126 V 1.707063 3.007276 127 V 1.707861 2.953004 128 V 1.712532 3.023379 129 V 1.746572 3.099277 130 V 1.749883 3.004562 131 V 1.761732 3.038214 132 V 1.798944 3.075321 133 V 1.834617 3.160425 134 V 1.851491 3.053068 135 V 1.865301 3.147530 136 V 1.878028 3.566522 137 V 1.928309 3.416691 138 V 1.957435 3.268097 139 V 1.959291 3.421997 140 V 1.999321 3.447019 141 V 2.013071 3.952879 142 V 2.026601 3.614264 143 V 2.043207 3.410282 144 V 2.045763 3.629241 145 V 2.059921 3.704478 146 V 2.110503 3.472697 147 V 2.117961 3.452021 148 V 2.137187 3.626197 149 V 2.218586 3.817076 150 V 2.222345 3.630897 151 V 2.245368 3.718450 152 V 2.250942 3.954244 153 V 2.282064 3.635574 154 V 2.285167 3.656076 155 V 2.310644 3.676153 156 V 2.364174 3.797316 157 V 2.417373 3.754906 158 V 2.420579 3.906934 159 V 2.446787 3.920770 160 V 2.454272 3.866001 161 V 2.483784 3.936187 162 V 2.494379 3.967512 163 V 2.546862 4.033786 164 V 2.589886 4.107257 165 V 2.630361 4.334970 166 V 2.667282 4.166693 167 V 2.674616 4.225479 168 V 2.696778 4.184089 169 V 2.699856 4.172212 170 V 2.702999 4.205269 171 V 2.743157 4.380077 172 V 2.819709 4.336335 173 V 2.843540 4.520621 174 V 2.878589 4.677367 175 V 2.888332 4.567136 176 V 2.937282 4.677534 177 V 2.970388 4.504517 178 V 3.145815 5.105372 179 V 4.028670 10.807897 180 V 4.182259 10.211089 181 V 4.204133 10.679778 182 V 4.275298 10.184719 183 V 4.293748 10.399078 184 V 4.418462 10.691713 185 V 4.422061 10.511263 186 V 4.564749 10.565206 187 V 4.570098 10.684282 188 V 4.723816 11.154860 189 V 4.981175 11.893040 Total kinetic energy from orbitals= 4.960199758876D+02 Exact polarizability: 91.661 0.000 87.263 -4.524 0.000 85.071 Approx polarizability: 121.204 0.000 141.886 -5.895 0.000 125.786 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 --- -5.8832 -0.0011 -0.0011 -0.0009 8.7552 9.7010 Low frequencies --- 82.0108 179.8599 221.6557 Diagonal vibrational polarizability: 11.8389771 3.6652220 7.4616037 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 -- 82.0106 179.8552 221.6553 Red. masses -- 4.7992 2.3097 1.8454 Frc consts -- 0.0190 0.0440 0.0534 IR Inten -- 0.0565 6.1531 0.0037 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 -0.11 -0.01 0.00 -0.05 0.08 0.00 0.13 2 6 0.06 0.03 -0.07 0.03 0.00 0.02 0.00 0.01 -0.04 3 6 -0.06 0.03 0.07 0.03 0.00 0.02 0.00 0.01 0.04 4 6 0.00 -0.07 0.11 -0.01 0.00 -0.05 -0.08 0.00 -0.13 5 1 -0.10 -0.22 -0.17 -0.06 0.00 -0.05 0.38 0.17 0.22 6 1 0.05 0.00 -0.25 0.02 0.00 -0.09 -0.01 -0.19 0.42 7 1 0.10 -0.22 0.17 -0.06 0.00 -0.05 -0.38 0.17 -0.22 8 1 -0.05 0.00 0.25 0.02 0.00 -0.09 0.01 -0.19 -0.42 9 6 -0.03 0.04 0.05 0.00 0.00 0.05 0.01 -0.04 -0.02 10 6 0.03 0.04 -0.05 0.00 0.00 0.05 -0.01 -0.04 0.02 11 1 -0.12 0.04 0.13 0.03 0.00 0.02 0.01 0.01 0.08 12 1 0.12 0.04 -0.13 0.03 0.00 0.02 -0.01 0.01 -0.08 13 6 -0.06 0.12 0.03 0.07 0.00 0.02 0.03 0.07 0.02 14 1 -0.10 0.17 0.07 0.10 0.00 0.02 0.04 0.09 0.04 15 6 0.06 0.12 -0.03 0.07 0.00 0.02 -0.03 0.07 -0.02 16 1 0.10 0.17 -0.07 0.10 0.00 0.02 -0.04 0.09 -0.04 17 8 -0.04 -0.03 -0.28 0.02 -0.02 0.07 -0.03 -0.02 -0.05 18 8 0.04 -0.03 0.28 0.02 0.02 0.07 0.03 -0.02 0.05 19 1 -0.18 0.10 0.05 0.00 -0.02 0.04 -0.03 -0.06 -0.03 20 1 0.18 0.10 -0.05 0.00 0.02 0.04 0.03 -0.06 0.03 21 6 0.00 -0.15 0.00 -0.19 0.00 -0.21 0.00 -0.03 0.00 22 1 0.00 -0.40 0.00 -0.64 0.00 -0.16 0.00 -0.07 0.00 23 1 0.00 -0.06 0.00 -0.09 0.00 -0.62 0.00 0.01 0.00 4 5 6 A A A Frequencies -- 223.0767 340.8096 349.4030 Red. masses -- 4.2794 4.5558 2.5006 Frc consts -- 0.1255 0.3118 0.1799 IR Inten -- 5.9122 0.1465 1.0231 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.00 -0.04 -0.04 0.16 -0.04 0.09 0.00 0.13 2 6 -0.02 0.00 0.11 -0.06 -0.05 -0.04 -0.03 0.00 -0.07 3 6 -0.02 0.00 0.11 0.06 -0.05 0.04 -0.03 0.00 -0.07 4 6 -0.09 0.00 -0.04 0.04 0.16 0.04 0.09 0.00 0.13 5 1 -0.21 0.00 -0.05 -0.16 0.12 -0.06 0.34 0.00 0.15 6 1 -0.02 0.00 -0.14 -0.04 0.26 -0.12 -0.05 0.00 0.35 7 1 -0.21 0.00 -0.05 0.16 0.12 0.06 0.34 0.00 0.15 8 1 -0.02 0.00 -0.14 0.04 0.26 0.12 -0.05 0.00 0.35 9 6 0.00 0.00 0.06 0.06 -0.18 -0.05 -0.08 -0.01 -0.04 10 6 0.00 0.00 0.06 -0.06 -0.18 0.05 -0.08 0.01 -0.04 11 1 -0.02 0.00 0.12 0.29 -0.06 0.03 -0.04 0.00 -0.08 12 1 -0.02 0.00 0.12 -0.29 -0.06 -0.03 -0.04 0.00 -0.08 13 6 0.20 0.00 0.12 0.04 -0.06 0.03 0.12 0.00 -0.07 14 1 0.44 0.00 0.14 0.09 -0.03 0.05 0.37 0.00 -0.05 15 6 0.20 0.00 0.12 -0.04 -0.06 -0.03 0.12 0.00 -0.07 16 1 0.44 0.00 0.14 -0.09 -0.03 -0.05 0.37 0.00 -0.05 17 8 -0.10 0.02 -0.20 -0.21 0.04 -0.10 -0.07 0.00 0.01 18 8 -0.10 -0.02 -0.19 0.21 0.04 0.10 -0.07 0.00 0.01 19 1 0.14 -0.01 0.07 0.05 -0.27 -0.09 -0.12 0.00 -0.04 20 1 0.14 0.01 0.07 -0.05 -0.27 0.09 -0.12 0.00 -0.04 21 6 0.01 0.00 -0.04 0.00 0.12 0.00 -0.08 0.00 0.02 22 1 0.25 0.00 -0.06 0.00 0.02 0.00 -0.07 0.00 0.02 23 1 -0.04 0.00 0.18 0.00 0.32 0.00 -0.08 0.00 0.02 7 8 9 A A A Frequencies -- 408.3576 482.8095 568.3997 Red. masses -- 4.3969 3.6530 4.1833 Frc consts -- 0.4320 0.5017 0.7963 IR Inten -- 0.3751 1.2703 1.0320 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.12 0.01 0.19 -0.01 -0.07 0.04 0.08 -0.04 2 6 -0.13 -0.05 -0.05 0.15 -0.02 0.01 -0.03 -0.05 -0.16 3 6 0.13 -0.05 0.05 0.15 0.02 0.01 0.03 -0.05 0.16 4 6 0.09 -0.12 -0.01 0.19 0.01 -0.07 -0.04 0.08 0.04 5 1 -0.05 -0.12 0.02 0.14 0.02 -0.06 0.30 0.09 -0.03 6 1 -0.15 -0.06 0.06 0.18 0.02 -0.08 -0.10 0.07 0.19 7 1 0.05 -0.12 -0.02 0.14 -0.02 -0.06 -0.30 0.09 0.03 8 1 0.15 -0.06 -0.06 0.18 -0.02 -0.08 0.10 0.07 -0.19 9 6 -0.08 0.07 -0.05 -0.03 0.00 0.10 -0.09 0.04 -0.08 10 6 0.08 0.07 0.05 -0.03 0.00 0.10 0.09 0.04 0.08 11 1 0.01 -0.05 0.04 0.22 0.01 0.01 0.06 -0.06 -0.05 12 1 -0.01 -0.05 -0.04 0.22 -0.01 0.01 -0.06 -0.06 0.05 13 6 0.26 -0.03 0.05 -0.03 0.00 0.00 -0.14 -0.16 0.14 14 1 0.52 0.00 0.09 -0.49 0.00 -0.03 -0.29 -0.03 0.22 15 6 -0.26 -0.03 -0.05 -0.03 0.00 0.00 0.14 -0.16 -0.14 16 1 -0.52 0.00 -0.09 -0.49 0.00 -0.03 0.29 -0.03 -0.22 17 8 0.05 0.10 -0.06 -0.16 0.01 -0.05 0.10 0.07 -0.03 18 8 -0.05 0.10 0.06 -0.16 -0.01 -0.05 -0.10 0.07 0.03 19 1 -0.15 0.04 -0.06 -0.04 -0.04 0.09 -0.21 -0.03 -0.12 20 1 0.15 0.04 0.06 -0.04 0.04 0.09 0.21 -0.03 0.12 21 6 0.00 0.04 0.00 -0.12 0.00 0.04 0.00 0.00 0.00 22 1 0.00 0.00 0.00 -0.01 0.00 0.04 0.00 -0.01 0.00 23 1 0.00 -0.02 0.00 -0.14 0.00 0.15 0.00 -0.13 0.00 10 11 12 A A A Frequencies -- 641.3393 652.8396 733.9139 Red. masses -- 5.7697 4.1347 1.7528 Frc consts -- 1.3982 1.0383 0.5563 IR Inten -- 1.0191 0.0465 38.7873 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.04 0.07 0.17 0.08 -0.08 0.07 0.01 -0.03 2 6 0.02 0.30 0.00 0.15 0.07 -0.03 -0.01 0.03 0.01 3 6 0.02 -0.30 0.00 -0.15 0.07 0.03 -0.01 -0.03 0.01 4 6 -0.12 -0.04 0.07 -0.17 0.08 0.08 0.07 -0.01 -0.03 5 1 0.04 -0.03 0.05 0.12 -0.02 -0.12 -0.03 -0.01 -0.05 6 1 -0.09 -0.09 0.11 0.28 -0.01 -0.19 0.09 0.06 -0.11 7 1 0.04 0.03 0.05 -0.12 -0.02 0.12 -0.03 0.01 -0.05 8 1 -0.09 0.09 0.11 -0.28 -0.01 0.19 0.09 -0.06 -0.11 9 6 0.08 0.05 0.19 0.06 0.09 -0.06 0.04 -0.01 0.05 10 6 0.08 -0.05 0.19 -0.06 0.09 0.06 0.04 0.01 0.05 11 1 0.06 -0.30 0.04 -0.13 0.06 -0.16 -0.01 -0.03 0.01 12 1 0.06 0.30 0.04 0.13 0.06 0.16 -0.01 0.03 0.01 13 6 0.04 -0.01 -0.23 0.16 -0.10 0.07 -0.13 0.00 -0.03 14 1 -0.23 0.22 -0.10 0.38 -0.09 0.10 0.66 0.03 0.05 15 6 0.04 0.01 -0.23 -0.16 -0.10 -0.07 -0.13 0.00 -0.03 16 1 -0.23 -0.22 -0.10 -0.38 -0.09 -0.10 0.66 -0.03 0.05 17 8 -0.01 0.01 -0.03 -0.04 -0.07 0.03 0.00 0.06 -0.01 18 8 -0.01 -0.01 -0.03 0.04 -0.07 -0.03 0.00 -0.06 -0.01 19 1 0.07 -0.17 0.10 0.00 0.05 -0.08 0.02 -0.05 0.03 20 1 0.07 0.17 0.10 0.00 0.05 0.08 0.02 0.05 0.03 21 6 0.00 0.00 -0.01 0.00 -0.08 0.00 -0.03 0.00 0.03 22 1 0.02 0.00 -0.01 0.00 -0.04 0.00 -0.06 0.00 0.03 23 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 13 14 15 A A A Frequencies -- 744.3304 791.6756 812.5857 Red. masses -- 7.1272 2.1583 4.8431 Frc consts -- 2.3265 0.7970 1.8841 IR Inten -- 3.8479 4.4203 6.3663 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 0.02 -0.02 -0.02 -0.07 -0.17 -0.05 0.05 2 6 -0.02 -0.05 -0.02 -0.05 -0.10 -0.05 -0.06 0.04 -0.03 3 6 -0.02 0.05 -0.02 -0.05 0.10 -0.05 0.06 0.04 0.03 4 6 -0.06 0.00 0.02 -0.02 0.02 -0.07 0.17 -0.05 -0.05 5 1 -0.01 0.01 0.03 0.31 0.24 0.05 -0.06 0.03 0.09 6 1 -0.08 -0.02 0.07 -0.19 -0.20 0.32 -0.29 0.05 0.18 7 1 -0.01 -0.01 0.03 0.31 -0.24 0.05 0.06 0.03 -0.09 8 1 -0.08 0.02 0.07 -0.19 0.20 0.32 0.29 0.05 -0.18 9 6 0.08 -0.14 -0.03 0.02 -0.08 0.15 0.03 0.20 -0.09 10 6 0.08 0.14 -0.03 0.02 0.08 0.15 -0.03 0.20 0.09 11 1 -0.13 0.05 -0.08 -0.09 0.10 -0.11 -0.20 0.05 -0.10 12 1 -0.13 -0.05 -0.08 -0.09 -0.10 -0.11 0.20 0.05 0.10 13 6 0.08 0.00 -0.01 -0.02 0.00 -0.01 -0.05 -0.04 0.08 14 1 -0.36 -0.03 -0.06 0.02 -0.07 -0.05 -0.18 0.04 0.13 15 6 0.08 0.00 -0.01 -0.02 0.00 -0.01 0.05 -0.04 -0.08 16 1 -0.36 0.03 -0.06 0.02 0.07 -0.05 0.18 0.04 -0.13 17 8 0.05 0.40 -0.03 0.02 -0.03 -0.02 -0.18 -0.14 0.04 18 8 0.05 -0.40 -0.03 0.02 0.03 -0.02 0.18 -0.14 -0.04 19 1 0.00 -0.01 0.02 0.11 -0.23 0.09 0.06 0.23 -0.09 20 1 0.00 0.01 0.02 0.11 0.23 0.09 -0.06 0.23 0.09 21 6 -0.15 0.00 0.13 0.04 0.00 -0.03 0.00 -0.03 0.00 22 1 -0.40 0.00 0.18 0.09 0.00 -0.04 0.00 0.03 0.00 23 1 -0.12 0.00 -0.04 0.04 0.00 0.00 0.00 0.30 0.00 16 17 18 A A A Frequencies -- 834.7071 859.3929 865.8225 Red. masses -- 2.1907 2.7231 2.1319 Frc consts -- 0.8993 1.1850 0.9416 IR Inten -- 0.1417 4.1443 9.1978 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.09 0.11 -0.03 0.05 0.01 0.10 0.13 0.00 2 6 0.03 -0.12 -0.02 0.06 -0.15 -0.01 -0.11 0.03 0.00 3 6 0.03 0.12 -0.02 -0.06 -0.15 0.01 -0.11 -0.03 0.00 4 6 -0.02 0.09 0.11 0.03 0.05 -0.01 0.10 -0.13 0.00 5 1 -0.37 -0.35 -0.02 -0.08 0.14 0.05 -0.08 -0.06 -0.09 6 1 0.04 0.24 -0.23 -0.09 0.12 0.06 0.11 0.34 -0.17 7 1 -0.37 0.35 -0.02 0.08 0.14 -0.05 -0.08 0.06 -0.09 8 1 0.04 -0.24 -0.23 0.09 0.12 -0.06 0.11 -0.34 -0.17 9 6 0.00 -0.06 0.07 0.06 0.01 0.16 -0.02 -0.08 0.03 10 6 0.00 0.06 0.07 -0.06 0.01 -0.16 -0.02 0.08 0.03 11 1 0.08 0.12 -0.11 -0.06 -0.15 0.00 -0.45 -0.03 -0.01 12 1 0.08 -0.12 -0.11 0.06 -0.15 0.00 -0.45 0.03 -0.01 13 6 0.00 0.01 -0.10 0.02 0.04 0.13 0.04 0.00 0.00 14 1 0.04 -0.02 -0.12 0.12 0.30 0.32 -0.19 0.03 0.01 15 6 0.00 -0.01 -0.10 -0.02 0.04 -0.13 0.04 0.00 0.00 16 1 0.04 0.02 -0.12 -0.12 0.30 -0.32 -0.19 -0.03 0.01 17 8 0.00 -0.03 -0.01 0.02 -0.01 0.02 0.02 -0.02 0.00 18 8 0.00 0.03 -0.01 -0.02 -0.01 -0.02 0.02 0.02 0.00 19 1 0.05 -0.13 0.05 0.15 0.23 0.26 0.02 -0.17 0.00 20 1 0.05 0.13 0.05 -0.15 0.23 -0.26 0.02 0.17 0.00 21 6 0.00 0.00 -0.01 0.00 0.02 0.00 0.02 0.00 -0.02 22 1 0.05 0.00 -0.01 0.00 -0.01 0.00 0.06 0.00 -0.02 23 1 0.00 0.00 0.02 0.00 0.03 0.00 0.02 0.00 0.00 19 20 21 A A A Frequencies -- 916.2207 959.8047 971.3695 Red. masses -- 2.3683 2.3706 1.3479 Frc consts -- 1.1714 1.2867 0.7493 IR Inten -- 12.2327 0.0114 0.7732 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 0.12 0.01 0.07 -0.02 -0.02 0.00 0.00 2 6 0.10 -0.06 0.03 -0.02 -0.11 0.13 0.02 0.00 -0.01 3 6 -0.10 -0.06 -0.03 -0.02 0.11 0.13 -0.02 0.00 0.01 4 6 0.04 0.02 -0.12 0.01 -0.07 -0.02 0.02 0.00 0.00 5 1 -0.42 0.12 0.13 -0.06 0.30 0.07 0.03 0.02 0.01 6 1 0.09 0.10 -0.15 0.00 0.00 0.06 -0.06 0.02 0.05 7 1 0.42 0.12 -0.13 -0.06 -0.30 0.07 -0.03 0.02 -0.01 8 1 -0.09 0.10 0.15 0.00 0.00 0.06 0.06 0.02 -0.05 9 6 0.00 0.00 -0.13 0.02 0.05 -0.02 0.00 0.00 -0.01 10 6 0.00 0.00 0.13 0.02 -0.05 -0.02 0.00 0.00 0.01 11 1 -0.26 -0.06 -0.03 -0.10 0.12 0.41 -0.06 0.00 0.04 12 1 0.26 -0.06 0.03 -0.10 -0.12 0.41 0.06 0.00 -0.04 13 6 0.01 0.02 0.01 0.01 0.04 -0.15 -0.11 0.00 -0.03 14 1 -0.08 0.08 0.05 0.00 0.04 -0.17 0.69 -0.04 0.00 15 6 -0.01 0.02 -0.01 0.01 -0.04 -0.15 0.11 0.00 0.03 16 1 0.08 0.08 -0.05 0.00 -0.04 -0.17 -0.69 -0.04 0.00 17 8 0.02 0.06 -0.01 -0.01 0.00 0.01 0.00 0.01 0.00 18 8 -0.02 0.06 0.01 -0.01 0.00 0.01 0.00 0.01 0.00 19 1 0.00 -0.17 -0.20 0.11 0.30 0.10 0.00 -0.02 -0.02 20 1 0.00 -0.17 0.20 0.11 -0.30 0.10 0.00 -0.02 0.02 21 6 0.00 -0.12 0.00 -0.01 0.00 0.01 0.00 -0.02 0.00 22 1 0.00 -0.06 0.00 -0.04 0.00 0.02 0.00 0.00 0.00 23 1 0.00 -0.25 0.00 -0.01 0.00 0.00 0.00 -0.02 0.00 22 23 24 A A A Frequencies -- 997.5433 999.6214 1003.2441 Red. masses -- 3.1319 4.9522 2.1892 Frc consts -- 1.8362 2.9156 1.2982 IR Inten -- 52.1156 9.9715 3.6499 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.08 -0.07 0.07 0.02 0.04 -0.05 0.05 2 6 -0.05 -0.05 -0.02 0.07 0.01 -0.02 -0.09 0.08 0.08 3 6 0.05 -0.05 0.02 0.07 -0.01 -0.02 0.09 0.08 -0.08 4 6 0.00 0.01 0.08 -0.07 -0.07 0.02 -0.04 -0.05 -0.05 5 1 0.25 -0.02 -0.08 -0.07 0.16 0.05 -0.12 -0.14 0.01 6 1 -0.14 0.01 0.14 0.01 -0.11 0.01 0.22 -0.14 -0.17 7 1 -0.25 -0.02 0.08 -0.07 -0.16 0.05 0.12 -0.14 -0.01 8 1 0.14 0.01 -0.14 0.01 0.11 0.01 -0.22 -0.14 0.17 9 6 0.11 0.05 0.00 0.22 -0.13 -0.11 0.02 -0.02 0.01 10 6 -0.11 0.05 0.00 0.22 0.13 -0.11 -0.02 -0.02 -0.01 11 1 0.17 -0.05 0.12 -0.17 0.00 -0.14 0.32 0.07 -0.27 12 1 -0.17 -0.05 -0.12 -0.17 0.00 -0.14 -0.32 0.07 0.27 13 6 0.02 0.02 -0.06 -0.01 -0.01 0.02 -0.06 -0.01 0.13 14 1 -0.08 -0.05 -0.11 0.07 -0.04 0.00 0.10 0.17 0.26 15 6 -0.02 0.02 0.06 -0.01 0.01 0.02 0.06 -0.01 -0.13 16 1 0.08 -0.05 0.11 0.07 0.04 0.00 -0.10 0.17 -0.26 17 8 -0.05 0.11 0.04 -0.05 -0.15 -0.01 -0.02 0.04 0.01 18 8 0.05 0.11 -0.04 -0.05 0.15 -0.01 0.02 0.04 -0.01 19 1 0.39 0.01 0.00 0.27 -0.19 -0.13 0.13 -0.05 0.01 20 1 -0.39 0.01 0.00 0.27 0.19 -0.13 -0.13 -0.05 -0.01 21 6 0.00 -0.29 0.00 -0.26 0.00 0.20 0.00 -0.07 0.00 22 1 0.00 -0.16 0.00 -0.18 0.00 0.19 0.00 -0.03 0.00 23 1 0.00 -0.37 0.00 -0.28 0.00 0.25 0.00 -0.11 0.00 25 26 27 A A A Frequencies -- 1035.0226 1050.6210 1055.8825 Red. masses -- 3.8593 2.7354 2.4473 Frc consts -- 2.4359 1.7790 1.6076 IR Inten -- 0.7103 7.1464 8.9814 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 -0.03 0.01 -0.06 0.13 0.04 -0.04 0.15 0.03 2 6 0.10 0.21 -0.05 0.16 0.00 0.02 0.04 -0.05 -0.12 3 6 -0.10 0.21 0.05 0.16 0.00 0.02 0.04 0.05 -0.12 4 6 0.14 -0.03 -0.01 -0.06 -0.13 0.04 -0.04 -0.15 0.03 5 1 0.05 0.02 0.04 -0.17 0.37 0.12 -0.06 0.05 -0.02 6 1 -0.25 0.01 0.15 0.06 -0.07 0.01 -0.21 0.45 0.08 7 1 -0.05 0.02 -0.04 -0.17 -0.37 0.12 -0.06 -0.05 -0.02 8 1 0.25 0.01 -0.15 0.06 0.07 0.01 -0.21 -0.45 0.08 9 6 0.10 -0.11 0.10 -0.13 -0.10 -0.02 0.06 0.11 0.05 10 6 -0.10 -0.11 -0.10 -0.13 0.10 -0.02 0.06 -0.11 0.05 11 1 -0.26 0.22 0.16 0.14 0.00 0.06 0.15 0.04 -0.12 12 1 0.26 0.22 -0.16 0.14 0.00 0.06 0.16 -0.04 -0.12 13 6 0.03 -0.09 0.08 -0.03 0.00 -0.01 -0.01 -0.01 0.05 14 1 -0.04 -0.18 0.01 0.13 0.02 0.02 0.04 -0.26 -0.10 15 6 -0.03 -0.09 -0.08 -0.03 0.00 -0.01 -0.01 0.01 0.05 16 1 0.04 -0.18 -0.01 0.13 -0.02 0.02 0.04 0.26 -0.10 17 8 0.04 0.04 -0.01 0.02 0.02 0.00 -0.02 0.02 0.00 18 8 -0.04 0.04 0.01 0.02 -0.02 0.00 -0.02 -0.02 0.00 19 1 0.11 -0.27 0.04 -0.20 -0.36 -0.13 -0.01 0.22 0.09 20 1 -0.11 -0.27 -0.04 -0.20 0.36 -0.13 -0.01 -0.22 0.09 21 6 0.00 -0.02 0.00 0.05 0.00 -0.06 0.01 0.00 0.00 22 1 0.00 -0.08 0.00 0.13 0.00 -0.07 -0.04 0.00 0.00 23 1 0.00 -0.20 0.00 0.04 0.00 0.00 0.02 0.00 -0.05 28 29 30 A A A Frequencies -- 1108.7023 1114.8395 1140.4503 Red. masses -- 6.9741 1.7387 2.7901 Frc consts -- 5.0509 1.2732 2.1381 IR Inten -- 18.0137 0.1833 165.7525 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.00 -0.05 0.00 -0.11 -0.01 0.00 0.01 2 6 -0.06 -0.02 0.01 0.03 -0.01 0.11 0.03 0.00 0.00 3 6 0.06 -0.02 -0.01 -0.03 -0.01 -0.11 0.03 0.00 0.00 4 6 0.01 -0.02 0.00 0.05 0.00 0.11 -0.01 0.00 0.01 5 1 0.00 -0.05 -0.01 0.26 0.10 -0.05 -0.03 0.02 0.02 6 1 -0.04 0.04 0.01 -0.17 -0.13 0.18 0.07 -0.14 -0.03 7 1 0.00 -0.05 0.01 -0.26 0.10 0.05 -0.03 -0.02 0.02 8 1 0.04 0.04 -0.01 0.17 -0.13 -0.18 0.07 0.14 -0.03 9 6 0.37 0.03 -0.19 -0.02 -0.03 -0.05 0.10 -0.05 -0.03 10 6 -0.37 0.03 0.19 0.02 -0.03 0.05 0.10 0.05 -0.03 11 1 0.25 -0.02 0.03 -0.17 -0.02 -0.44 -0.23 0.00 -0.19 12 1 -0.25 -0.02 -0.03 0.17 -0.02 0.44 -0.23 0.00 -0.19 13 6 -0.03 0.00 -0.03 0.01 0.03 0.01 -0.01 0.00 0.00 14 1 0.02 0.07 0.02 -0.01 0.18 0.11 0.02 0.03 0.02 15 6 0.03 0.00 0.03 -0.01 0.03 -0.01 -0.01 0.00 0.00 16 1 -0.02 0.07 -0.02 0.01 0.18 -0.11 0.02 -0.03 0.02 17 8 0.18 -0.08 -0.11 0.00 0.00 -0.02 -0.11 0.05 0.11 18 8 -0.18 -0.08 0.11 0.00 0.00 0.02 -0.11 -0.05 0.11 19 1 0.23 0.23 -0.11 -0.01 -0.16 -0.09 0.00 0.22 0.08 20 1 -0.23 0.23 0.11 0.01 -0.16 0.09 0.00 -0.22 0.08 21 6 0.00 0.22 0.00 0.00 0.02 0.00 0.08 0.00 -0.24 22 1 0.00 -0.30 0.00 0.00 0.05 0.00 0.56 0.00 -0.27 23 1 0.00 -0.12 0.00 0.00 -0.07 0.00 -0.09 0.00 0.34 31 32 33 A A A Frequencies -- 1152.8560 1175.9756 1195.8868 Red. masses -- 1.0374 1.3439 1.7400 Frc consts -- 0.8123 1.0950 1.4662 IR Inten -- 1.5716 14.4151 112.9533 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 0.01 0.00 -0.02 -0.01 0.01 0.02 2 6 0.00 -0.02 0.00 -0.04 0.00 0.01 0.05 0.00 -0.01 3 6 0.00 0.02 0.00 -0.04 0.00 0.01 0.05 0.00 -0.01 4 6 0.01 -0.01 0.00 0.01 0.00 -0.02 -0.01 -0.01 0.02 5 1 -0.07 0.13 0.04 0.04 -0.03 -0.03 0.03 -0.05 -0.01 6 1 -0.06 0.09 0.03 -0.16 0.23 0.08 0.13 -0.19 -0.06 7 1 -0.07 -0.13 0.04 0.04 0.03 -0.03 0.03 0.05 -0.01 8 1 -0.06 -0.09 0.03 -0.16 -0.23 0.08 0.13 0.19 -0.06 9 6 -0.01 0.00 0.00 0.00 0.01 -0.01 -0.08 0.02 0.04 10 6 -0.01 0.00 0.00 0.00 -0.01 -0.01 -0.08 -0.02 0.04 11 1 0.07 0.01 -0.30 0.29 0.00 0.16 -0.30 -0.01 -0.17 12 1 0.07 -0.01 -0.30 0.29 0.00 0.16 -0.30 0.01 -0.17 13 6 0.00 0.02 -0.01 0.00 0.01 0.00 -0.01 -0.02 0.00 14 1 -0.02 0.49 0.31 -0.02 0.10 0.05 0.03 -0.10 -0.05 15 6 0.00 -0.02 -0.01 0.00 -0.01 0.00 -0.01 0.02 0.00 16 1 -0.02 -0.49 0.31 -0.02 -0.10 0.05 0.03 0.10 -0.05 17 8 0.01 -0.01 -0.01 0.04 0.01 0.02 0.09 -0.01 -0.03 18 8 0.01 0.01 -0.01 0.04 -0.01 0.02 0.09 0.01 -0.03 19 1 0.05 0.15 0.07 0.02 -0.18 -0.09 0.03 0.36 0.18 20 1 0.05 -0.15 0.07 0.02 0.18 -0.09 0.03 -0.36 0.18 21 6 0.00 0.00 0.02 -0.12 0.00 -0.06 -0.13 0.00 0.00 22 1 -0.05 0.00 0.02 0.41 0.00 -0.12 0.27 0.00 -0.06 23 1 0.02 0.00 -0.04 -0.27 0.00 0.45 -0.22 0.00 0.32 34 35 36 A A A Frequencies -- 1212.2300 1223.0182 1262.4165 Red. masses -- 1.2449 1.0643 1.2673 Frc consts -- 1.0779 0.9379 1.1899 IR Inten -- 2.6956 0.1543 0.1131 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.03 0.01 0.00 0.00 0.00 0.06 0.01 0.04 2 6 -0.07 0.02 0.02 0.00 0.00 0.00 -0.07 0.00 -0.01 3 6 -0.07 -0.02 0.02 0.00 0.00 0.00 0.07 0.00 0.01 4 6 0.05 0.03 0.01 0.00 0.00 0.00 -0.06 0.01 -0.04 5 1 -0.30 0.40 0.15 0.00 -0.01 0.00 0.06 -0.30 -0.08 6 1 0.10 -0.06 -0.05 0.00 0.01 0.00 -0.09 0.38 0.01 7 1 -0.30 -0.40 0.15 0.00 -0.01 0.00 -0.06 -0.30 0.08 8 1 0.10 0.06 -0.05 0.00 0.01 0.00 0.09 0.38 -0.01 9 6 0.01 0.02 0.00 0.00 0.00 0.00 0.02 0.00 0.03 10 6 0.01 -0.02 0.00 0.00 0.00 0.00 -0.02 0.00 -0.03 11 1 0.21 -0.04 -0.30 0.01 0.00 0.04 -0.42 0.00 -0.14 12 1 0.21 0.04 -0.30 -0.01 0.00 -0.04 0.42 0.00 0.14 13 6 0.02 -0.04 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 14 1 -0.04 -0.22 -0.13 0.00 -0.01 0.00 0.00 0.03 0.01 15 6 0.02 0.04 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 16 1 -0.04 0.22 -0.13 0.00 -0.01 0.00 0.00 0.03 -0.01 17 8 0.01 0.00 0.00 -0.02 -0.02 -0.03 0.00 0.00 -0.01 18 8 0.01 0.00 0.00 0.02 -0.02 0.03 0.00 0.00 0.01 19 1 0.02 -0.02 -0.01 0.01 0.09 0.03 0.10 -0.17 -0.03 20 1 0.02 0.02 -0.01 -0.01 0.09 -0.03 -0.10 -0.17 0.03 21 6 -0.02 0.00 0.00 0.00 0.03 0.00 0.00 0.01 0.00 22 1 0.03 0.00 -0.01 0.00 0.68 0.00 0.00 0.01 0.00 23 1 -0.03 0.00 0.04 0.00 -0.71 0.00 0.00 -0.02 0.00 37 38 39 A A A Frequencies -- 1271.8317 1284.1753 1326.5223 Red. masses -- 1.6789 1.3367 1.3868 Frc consts -- 1.6000 1.2988 1.4377 IR Inten -- 1.6237 0.8273 0.3985 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.04 0.04 -0.01 -0.06 0.01 -0.03 -0.01 2 6 0.03 0.05 0.10 -0.09 0.01 0.02 0.00 -0.01 -0.04 3 6 0.03 -0.05 0.10 0.09 0.01 -0.02 0.00 -0.01 0.04 4 6 -0.01 0.01 -0.04 -0.04 -0.01 0.06 -0.01 -0.03 0.01 5 1 0.15 -0.10 -0.06 -0.17 0.42 0.09 -0.13 0.18 0.06 6 1 -0.27 0.32 0.14 0.11 -0.19 -0.02 -0.01 -0.01 0.01 7 1 0.15 0.10 -0.06 0.17 0.42 -0.09 0.13 0.18 -0.06 8 1 -0.27 -0.32 0.14 -0.11 -0.19 0.02 0.01 -0.01 -0.01 9 6 -0.04 -0.10 -0.03 0.01 0.00 0.00 0.03 0.08 0.07 10 6 -0.04 0.10 -0.03 -0.01 0.00 0.00 -0.03 0.08 -0.07 11 1 0.14 -0.06 -0.22 -0.38 0.02 0.26 0.20 -0.02 -0.13 12 1 0.14 0.06 -0.22 0.38 0.02 -0.26 -0.20 -0.02 0.13 13 6 -0.01 -0.04 -0.02 -0.01 -0.01 0.02 0.00 0.00 -0.02 14 1 0.04 -0.20 -0.13 0.00 -0.02 0.02 0.00 0.03 -0.01 15 6 -0.01 0.04 -0.02 0.01 -0.01 -0.02 0.00 0.00 0.02 16 1 0.04 0.20 -0.13 0.00 -0.02 -0.02 0.00 0.03 0.01 17 8 0.00 -0.01 0.00 0.00 0.00 -0.01 0.01 -0.02 -0.01 18 8 0.00 0.01 0.00 0.00 0.00 0.01 -0.01 -0.02 0.01 19 1 0.19 0.24 0.13 0.11 -0.03 0.00 -0.01 -0.56 -0.20 20 1 0.19 -0.24 0.13 -0.11 -0.03 0.00 0.01 -0.56 0.20 21 6 0.03 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.00 22 1 -0.04 0.00 0.01 0.00 0.00 0.00 0.00 0.20 0.00 23 1 0.05 0.00 -0.07 0.00 0.00 0.00 0.00 0.04 0.00 40 41 42 A A A Frequencies -- 1344.2455 1357.9299 1359.2495 Red. masses -- 1.3238 1.2299 1.4596 Frc consts -- 1.4094 1.3362 1.5888 IR Inten -- 0.2701 2.5666 0.3597 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.07 0.03 -0.02 0.07 0.01 -0.04 0.04 0.02 2 6 -0.01 -0.01 0.02 -0.03 -0.02 0.00 -0.04 -0.01 -0.10 3 6 0.01 -0.01 -0.02 -0.03 0.02 0.00 0.04 -0.01 0.10 4 6 0.06 0.07 -0.03 -0.02 -0.07 0.01 0.04 0.04 -0.02 5 1 0.20 -0.27 -0.09 0.15 -0.16 -0.07 -0.01 0.00 0.00 6 1 0.20 -0.31 -0.11 0.19 -0.20 -0.12 0.20 -0.33 -0.11 7 1 -0.20 -0.27 0.09 0.15 0.16 -0.07 0.01 0.00 0.00 8 1 -0.20 -0.31 0.11 0.19 0.20 -0.12 -0.20 -0.33 0.11 9 6 -0.01 0.03 0.01 -0.04 0.03 -0.01 0.05 -0.02 0.03 10 6 0.01 0.03 -0.01 -0.04 -0.03 -0.01 -0.05 -0.02 -0.03 11 1 -0.09 0.00 0.26 0.22 0.01 -0.13 -0.19 -0.03 -0.42 12 1 0.09 0.00 -0.26 0.22 -0.01 -0.13 0.19 -0.03 0.42 13 6 0.00 -0.04 -0.04 0.00 0.00 -0.01 0.00 0.03 -0.02 14 1 -0.01 0.26 0.17 0.00 0.00 -0.01 0.00 -0.09 -0.10 15 6 0.00 -0.04 0.04 0.00 0.00 -0.01 0.00 0.03 0.02 16 1 0.01 0.26 -0.17 0.00 0.00 -0.01 0.00 -0.09 0.10 17 8 0.01 -0.01 -0.01 -0.01 0.02 0.02 -0.01 0.01 0.02 18 8 -0.01 -0.01 0.01 -0.01 -0.02 0.02 0.01 0.01 -0.02 19 1 0.10 -0.16 -0.06 0.52 -0.11 -0.03 -0.24 0.09 0.05 20 1 -0.10 -0.16 0.06 0.52 0.11 -0.03 0.24 0.09 -0.05 21 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.09 0.00 0.00 0.00 0.00 0.00 -0.11 0.00 23 1 0.00 0.06 0.00 0.02 0.00 -0.02 0.00 -0.16 0.00 43 44 45 A A A Frequencies -- 1369.1238 1377.1703 1416.8267 Red. masses -- 1.2694 1.4328 1.4796 Frc consts -- 1.4020 1.6011 1.7499 IR Inten -- 0.0054 2.1174 1.6948 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 -0.01 -0.01 0.05 0.01 -0.02 0.05 -0.01 2 6 -0.01 0.02 0.02 -0.06 0.00 -0.02 -0.01 -0.04 0.11 3 6 0.01 0.02 -0.02 -0.06 0.00 -0.02 -0.01 0.04 0.11 4 6 -0.02 -0.02 0.01 -0.01 -0.05 0.01 -0.02 -0.05 -0.01 5 1 -0.04 0.05 0.01 0.08 -0.10 -0.05 0.16 -0.20 -0.09 6 1 -0.07 0.11 0.05 0.17 -0.18 -0.09 0.03 -0.07 0.01 7 1 0.04 0.05 -0.01 0.08 0.10 -0.05 0.16 0.20 -0.09 8 1 0.07 0.11 -0.05 0.17 0.18 -0.09 0.03 0.07 0.01 9 6 0.05 0.00 0.02 0.03 -0.10 0.01 0.04 0.06 0.00 10 6 -0.05 0.00 -0.02 0.03 0.10 0.01 0.04 -0.06 0.00 11 1 0.01 0.02 0.13 0.41 0.00 0.13 -0.01 0.03 -0.41 12 1 -0.01 0.02 -0.13 0.41 0.00 0.13 -0.01 -0.03 -0.41 13 6 0.00 -0.04 -0.06 0.00 0.01 0.00 0.00 -0.01 -0.02 14 1 -0.02 0.31 0.19 -0.01 0.02 0.01 0.00 -0.02 -0.04 15 6 0.00 -0.04 0.06 0.00 -0.01 0.00 0.00 0.01 -0.02 16 1 0.02 0.31 -0.19 -0.01 -0.02 0.01 0.00 0.02 -0.04 17 8 -0.03 0.02 0.03 0.01 -0.02 -0.02 0.01 0.00 -0.01 18 8 0.03 0.02 -0.03 0.01 0.02 -0.02 0.01 0.00 -0.01 19 1 -0.53 0.02 -0.02 -0.31 0.29 0.16 -0.42 -0.18 -0.13 20 1 0.53 0.02 0.02 -0.31 -0.29 0.16 -0.42 0.18 -0.13 21 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 22 1 0.00 -0.17 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 23 1 0.00 -0.20 0.00 0.01 0.00 -0.01 -0.03 0.00 0.05 46 47 48 A A A Frequencies -- 1429.9338 1457.1127 1517.7676 Red. masses -- 1.6319 1.2830 1.0785 Frc consts -- 1.9660 1.6049 1.4638 IR Inten -- 0.5457 10.9667 0.4948 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.00 0.00 0.00 0.00 -0.04 -0.04 0.02 2 6 -0.01 -0.04 0.09 -0.01 0.00 0.01 -0.01 -0.01 0.01 3 6 0.01 -0.04 -0.09 0.01 0.00 -0.01 0.01 -0.01 -0.01 4 6 0.01 0.03 0.00 0.00 0.00 0.00 0.04 -0.04 -0.02 5 1 0.08 -0.19 -0.07 -0.01 -0.02 -0.01 0.42 0.24 0.13 6 1 0.01 -0.07 0.04 -0.02 0.00 0.03 0.13 0.24 -0.41 7 1 -0.08 -0.19 0.07 0.01 -0.02 0.01 -0.42 0.24 -0.13 8 1 -0.01 -0.07 -0.04 0.02 0.00 -0.03 -0.13 0.24 0.41 9 6 0.04 0.04 0.01 0.05 -0.02 -0.01 0.01 0.00 0.00 10 6 -0.04 0.04 -0.01 -0.05 -0.02 0.01 -0.01 0.00 0.00 11 1 0.00 -0.04 0.23 -0.04 0.00 -0.01 -0.01 -0.01 0.01 12 1 0.00 -0.04 -0.23 0.04 0.00 0.01 0.01 -0.01 -0.01 13 6 -0.01 0.05 0.11 0.00 0.00 0.00 0.00 0.00 0.01 14 1 0.01 -0.39 -0.18 0.00 -0.02 -0.01 0.00 -0.03 -0.01 15 6 0.01 0.05 -0.11 0.00 0.00 0.00 0.00 0.00 -0.01 16 1 -0.01 -0.39 0.18 0.00 -0.02 0.01 0.00 -0.03 0.01 17 8 -0.01 0.00 0.01 0.03 0.01 -0.02 0.00 0.00 0.00 18 8 0.01 0.00 -0.01 -0.03 0.01 0.02 0.00 0.00 0.00 19 1 -0.35 -0.18 -0.10 -0.21 0.08 0.01 -0.04 -0.01 -0.01 20 1 0.35 -0.18 0.10 0.21 0.08 -0.01 0.04 -0.01 0.01 21 6 0.00 0.01 0.00 0.00 -0.12 0.00 0.00 0.00 0.00 22 1 0.00 -0.11 0.00 0.00 0.71 0.00 0.00 0.02 0.00 23 1 0.00 -0.13 0.00 0.00 0.60 0.00 0.00 0.01 0.00 49 50 51 A A A Frequencies -- 1536.8577 1580.6859 1693.7265 Red. masses -- 1.0948 1.0964 5.6934 Frc consts -- 1.5235 1.6140 9.6229 IR Inten -- 3.5014 4.5879 1.2299 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.04 0.02 0.00 0.00 0.00 0.01 -0.01 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 4 6 -0.04 0.04 0.02 0.00 0.00 0.00 0.01 0.01 0.00 5 1 0.42 0.24 0.14 -0.01 0.00 0.00 -0.07 0.00 -0.01 6 1 0.12 0.24 -0.41 0.00 0.00 0.00 -0.03 0.00 0.06 7 1 0.42 -0.24 0.14 -0.01 0.00 0.00 -0.07 0.00 -0.01 8 1 0.12 -0.24 -0.41 0.00 0.00 0.00 -0.03 0.00 0.06 9 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 -0.01 0.00 10 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 0.01 0.00 11 1 -0.02 0.01 -0.01 0.00 0.00 0.01 0.02 -0.07 -0.28 12 1 -0.02 -0.01 -0.01 0.00 0.00 0.01 0.02 0.07 -0.28 13 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.45 0.05 14 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.03 -0.12 -0.41 15 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.45 0.05 16 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.03 0.12 -0.41 17 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 19 1 -0.03 -0.01 0.00 0.02 0.01 0.01 0.05 0.02 0.01 20 1 -0.03 0.01 0.00 0.02 -0.01 0.01 0.05 -0.02 0.01 21 6 0.00 0.00 0.00 0.07 0.00 -0.05 0.00 0.00 0.00 22 1 -0.01 0.00 0.00 -0.70 0.00 0.05 0.04 0.00 0.00 23 1 0.00 0.00 0.01 -0.16 0.00 0.69 0.01 0.00 -0.05 52 53 54 A A A Frequencies -- 3017.0838 3042.4269 3045.9999 Red. masses -- 1.0618 1.0765 1.0772 Frc consts -- 5.6946 5.8711 5.8887 IR Inten -- 105.7864 1.1386 32.8170 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.02 -0.03 0.01 0.02 -0.03 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 -0.01 0.02 0.03 -0.01 0.02 0.03 5 1 0.00 0.00 0.00 -0.02 -0.17 0.46 -0.02 -0.15 0.42 6 1 0.00 0.00 0.00 -0.13 -0.06 -0.10 -0.14 -0.06 -0.10 7 1 0.00 0.00 0.00 0.02 -0.17 -0.46 0.02 -0.15 -0.42 8 1 0.00 0.00 0.00 0.13 -0.06 0.10 0.14 -0.06 0.10 9 6 0.00 0.00 0.00 0.00 -0.02 0.04 0.00 0.02 -0.04 10 6 0.00 0.00 0.00 0.00 -0.02 -0.04 0.00 0.02 0.04 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.08 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.08 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 -0.01 0.04 0.04 0.18 -0.44 -0.03 -0.19 0.47 20 1 0.00 0.01 0.04 -0.04 0.18 0.44 0.03 -0.19 -0.47 21 6 0.02 0.00 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.12 0.00 0.92 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.33 0.00 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3055.9029 3061.7850 3075.8321 Red. masses -- 1.0734 1.0793 1.1053 Frc consts -- 5.9061 5.9611 6.1611 IR Inten -- 6.0109 102.5551 88.4863 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 -0.03 0.01 0.02 -0.02 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 4 6 0.02 -0.02 -0.03 0.01 -0.02 -0.02 0.00 0.00 0.00 5 1 -0.02 -0.18 0.49 -0.01 -0.12 0.33 0.00 0.01 -0.02 6 1 -0.18 -0.07 -0.12 -0.15 -0.06 -0.10 0.02 0.01 0.01 7 1 -0.02 0.18 0.49 -0.01 0.12 0.33 0.00 -0.01 -0.02 8 1 -0.18 0.07 -0.12 -0.15 0.06 -0.10 0.02 -0.01 0.01 9 6 0.00 -0.01 0.03 0.00 0.02 -0.04 0.00 0.00 0.01 10 6 0.00 0.01 0.03 0.00 -0.02 -0.04 0.00 0.00 0.01 11 1 0.00 -0.02 0.00 0.00 -0.14 0.00 0.00 0.05 0.00 12 1 0.00 0.02 0.00 0.00 0.14 0.00 0.00 -0.05 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.03 0.16 -0.37 -0.04 -0.21 0.50 0.01 0.05 -0.12 20 1 0.03 -0.16 -0.37 -0.04 0.21 0.50 0.01 -0.05 -0.12 21 6 0.00 0.00 -0.01 0.01 0.00 0.01 0.08 0.00 0.05 22 1 0.00 0.00 0.05 -0.01 0.00 -0.10 -0.02 0.00 -0.31 23 1 0.06 0.00 0.02 -0.16 0.00 -0.04 -0.89 0.00 -0.25 58 59 60 A A A Frequencies -- 3093.4870 3098.4023 3099.9975 Red. masses -- 1.0977 1.0875 1.0885 Frc consts -- 6.1893 6.1509 6.1629 IR Inten -- 3.4495 68.3980 10.5899 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 -0.04 -0.02 -0.01 -0.02 0.00 0.00 -0.01 2 6 0.00 0.03 0.00 0.00 -0.05 0.00 0.00 0.06 0.00 3 6 0.00 0.03 0.00 0.00 -0.05 0.00 0.00 -0.06 0.00 4 6 0.04 -0.01 0.04 0.02 -0.01 0.02 0.00 0.00 -0.01 5 1 -0.02 -0.08 0.22 0.00 -0.02 0.05 -0.01 -0.04 0.12 6 1 0.47 0.21 0.30 0.24 0.10 0.15 0.03 0.01 0.02 7 1 0.02 -0.08 -0.22 0.00 -0.02 -0.05 -0.01 0.04 0.12 8 1 -0.47 0.21 -0.30 -0.24 0.10 -0.15 0.03 -0.01 0.02 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 11 1 0.00 -0.30 0.01 0.01 0.63 -0.02 0.01 0.68 -0.02 12 1 0.00 -0.30 -0.01 -0.01 0.63 0.02 0.01 -0.68 -0.02 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.01 -0.02 0.00 -0.03 0.04 0.00 -0.03 0.03 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.01 0.02 0.00 -0.03 -0.04 0.00 0.03 0.03 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 -0.01 0.03 0.00 0.02 -0.05 0.00 -0.04 0.10 20 1 0.00 -0.01 -0.03 0.00 0.02 0.05 0.00 0.04 0.10 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 0.01 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 0.01 61 62 63 A A A Frequencies -- 3113.2452 3185.5569 3207.7029 Red. masses -- 1.1002 1.0858 1.1018 Frc consts -- 6.2830 6.4917 6.6795 IR Inten -- 45.5174 7.6400 26.1227 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.04 0.01 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.02 -0.10 0.26 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.51 0.23 0.32 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.02 0.10 0.26 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.51 -0.23 0.32 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 -0.09 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 12 1 0.00 0.09 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 13 6 0.00 0.00 0.00 0.00 0.03 -0.05 0.00 0.04 -0.05 14 1 0.00 0.01 -0.01 -0.04 -0.39 0.58 -0.04 -0.40 0.58 15 6 0.00 0.00 0.00 0.00 0.03 0.05 0.00 -0.04 -0.05 16 1 0.00 -0.01 -0.01 0.04 -0.39 -0.58 -0.04 0.40 0.58 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.01 0.02 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 0.01 0.00 0.00 0.00 0.00 0.00 0.01 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 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 -- 884.378531552.736231703.80751 X 0.99968 0.00000 -0.02522 Y 0.00000 1.00000 0.00000 Z 0.02522 0.00000 0.99968 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09794 0.05578 0.05084 Rotational constants (GHZ): 2.04069 1.16230 1.05924 Zero-point vibrational energy 525096.4 (Joules/Mol) 125.50106 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 117.99 258.77 318.91 320.96 490.35 (Kelvin) 502.71 587.53 694.65 817.80 922.74 939.29 1055.94 1070.92 1139.04 1169.13 1200.96 1236.47 1245.72 1318.24 1380.94 1397.58 1435.24 1438.23 1443.44 1489.16 1511.61 1519.18 1595.17 1604.00 1640.85 1658.70 1691.96 1720.61 1744.13 1759.65 1816.33 1829.88 1847.64 1908.57 1934.07 1953.76 1955.65 1969.86 1981.44 2038.49 2057.35 2096.46 2183.73 2211.19 2274.25 2436.89 4340.91 4377.37 4382.51 4396.76 4405.22 4425.43 4450.83 4457.90 4460.20 4479.26 4583.30 4615.16 Zero-point correction= 0.199999 (Hartree/Particle) Thermal correction to Energy= 0.208132 Thermal correction to Enthalpy= 0.209076 Thermal correction to Gibbs Free Energy= 0.167018 Sum of electronic and zero-point Energies= -500.385711 Sum of electronic and thermal Energies= -500.377578 Sum of electronic and thermal Enthalpies= -500.376634 Sum of electronic and thermal Free Energies= -500.418692 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 130.605 33.798 88.518 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.238 Vibrational 128.827 27.837 18.313 Vibration 1 0.600 1.961 3.842 Vibration 2 0.629 1.867 2.330 Vibration 3 0.648 1.808 1.946 Vibration 4 0.649 1.806 1.934 Vibration 5 0.720 1.594 1.208 Vibration 6 0.727 1.576 1.169 Vibration 7 0.773 1.452 0.932 Vibration 8 0.839 1.288 0.703 Vibration 9 0.924 1.100 0.507 Q Log10(Q) Ln(Q) Total Bot 0.150383D-76 -76.822800 -176.891034 Total V=0 0.147913D+16 15.170008 34.930233 Vib (Bot) 0.372560D-90 -90.428804 -208.220016 Vib (Bot) 1 0.251039D+01 0.399741 0.920438 Vib (Bot) 2 0.111679D+01 0.047972 0.110460 Vib (Bot) 3 0.891773D+00 -0.049746 -0.114544 Vib (Bot) 4 0.885557D+00 -0.052784 -0.121539 Vib (Bot) 5 0.544556D+00 -0.263957 -0.607784 Vib (Bot) 6 0.528247D+00 -0.277163 -0.638192 Vib (Bot) 7 0.433785D+00 -0.362726 -0.835206 Vib (Bot) 8 0.345567D+00 -0.461467 -1.062568 Vib (Bot) 9 0.271198D+00 -0.566714 -1.304908 Vib (V=0) 0.366441D+02 1.564004 3.601251 Vib (V=0) 1 0.305970D+01 0.485679 1.118317 Vib (V=0) 2 0.172361D+01 0.236439 0.544421 Vib (V=0) 3 0.152238D+01 0.182523 0.420274 Vib (V=0) 4 0.151696D+01 0.180975 0.416709 Vib (V=0) 5 0.123928D+01 0.093171 0.214534 Vib (V=0) 6 0.122735D+01 0.088970 0.204861 Vib (V=0) 7 0.116194D+01 0.065185 0.150094 Vib (V=0) 8 0.110780D+01 0.044460 0.102373 Vib (V=0) 9 0.106881D+01 0.028902 0.066549 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.547551D+06 5.738425 13.213211 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000011743 0.000031938 0.000010888 2 6 -0.000002609 0.000024219 -0.000058565 3 6 -0.000002009 -0.000024330 -0.000058701 4 6 0.000011523 -0.000032018 0.000011247 5 1 -0.000003105 -0.000002637 0.000004572 6 1 -0.000009889 -0.000003172 -0.000003564 7 1 -0.000003146 0.000002602 0.000004503 8 1 -0.000009791 0.000003168 -0.000003684 9 6 0.000056606 -0.000081965 -0.000014262 10 6 0.000055803 0.000082106 -0.000014861 11 1 -0.000002391 0.000015245 0.000005284 12 1 -0.000002351 -0.000015313 0.000005243 13 6 -0.000001281 0.000043827 0.000021186 14 1 -0.000001142 -0.000011052 0.000005548 15 6 -0.000001061 -0.000043715 0.000021135 16 1 -0.000001145 0.000011015 0.000005490 17 8 -0.000045154 0.000011951 0.000043888 18 8 -0.000045830 -0.000012093 0.000043274 19 1 0.000008464 -0.000006865 0.000005321 20 1 0.000008489 0.000006987 0.000005229 21 6 0.000004189 0.000000076 -0.000061155 22 1 -0.000010043 -0.000000146 -0.000002817 23 1 -0.000015868 0.000000170 0.000024803 ------------------------------------------------------------------- Cartesian Forces: Max 0.000082106 RMS 0.000026911 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000066720 RMS 0.000011637 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 --- 0.00161 0.00354 0.00463 0.01043 0.01355 Eigenvalues --- 0.01947 0.02189 0.02607 0.02745 0.03355 Eigenvalues --- 0.03885 0.04075 0.04079 0.04212 0.04365 Eigenvalues --- 0.04564 0.04954 0.05620 0.06003 0.06334 Eigenvalues --- 0.06823 0.06829 0.07810 0.08035 0.08549 Eigenvalues --- 0.08626 0.08783 0.09606 0.09856 0.10490 Eigenvalues --- 0.10781 0.11099 0.11203 0.11524 0.12400 Eigenvalues --- 0.17089 0.17400 0.19644 0.20341 0.22136 Eigenvalues --- 0.22976 0.24103 0.24615 0.24667 0.27061 Eigenvalues --- 0.27549 0.29844 0.30186 0.31517 0.32399 Eigenvalues --- 0.32905 0.32976 0.33282 0.33620 0.33934 Eigenvalues --- 0.34005 0.34076 0.34309 0.35093 0.35993 Eigenvalues --- 0.36087 0.40009 0.53273 Angle between quadratic step and forces= 64.31 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00014742 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94281 -0.00001 0.00000 -0.00005 -0.00005 2.94276 R2 2.94037 0.00002 0.00000 0.00012 0.00012 2.94050 R3 2.07388 0.00000 0.00000 -0.00001 -0.00001 2.07387 R4 2.06762 -0.00001 0.00000 -0.00004 -0.00004 2.06758 R5 2.92779 -0.00001 0.00000 -0.00010 -0.00010 2.92769 R6 2.06725 -0.00002 0.00000 -0.00005 -0.00005 2.06721 R7 2.85542 0.00003 0.00000 0.00014 0.00014 2.85556 R8 2.94281 -0.00001 0.00000 -0.00005 -0.00005 2.94276 R9 2.92779 -0.00001 0.00000 -0.00009 -0.00009 2.92769 R10 2.06725 -0.00002 0.00000 -0.00005 -0.00005 2.06721 R11 2.85542 0.00003 0.00000 0.00014 0.00014 2.85556 R12 2.07388 0.00000 0.00000 -0.00001 -0.00001 2.07387 R13 2.06762 -0.00001 0.00000 -0.00004 -0.00004 2.06758 R14 2.93627 -0.00007 0.00000 -0.00040 -0.00040 2.93587 R15 2.69280 0.00006 0.00000 0.00021 0.00021 2.69301 R16 2.07314 -0.00001 0.00000 -0.00002 -0.00002 2.07312 R17 2.69280 0.00006 0.00000 0.00021 0.00021 2.69301 R18 2.07314 -0.00001 0.00000 -0.00002 -0.00002 2.07312 R19 2.05347 0.00001 0.00000 0.00003 0.00003 2.05350 R20 2.52987 -0.00003 0.00000 -0.00005 -0.00005 2.52982 R21 2.05347 0.00001 0.00000 0.00003 0.00003 2.05350 R22 2.67119 -0.00002 0.00000 -0.00009 -0.00009 2.67110 R23 2.67119 -0.00002 0.00000 -0.00009 -0.00009 2.67110 R24 2.07822 0.00000 0.00000 0.00003 0.00003 2.07824 R25 2.07257 0.00001 0.00000 0.00005 0.00005 2.07262 A1 1.90892 -0.00001 0.00000 -0.00003 -0.00003 1.90889 A2 1.91181 0.00000 0.00000 0.00000 0.00000 1.91181 A3 1.90632 0.00000 0.00000 0.00001 0.00001 1.90633 A4 1.93463 0.00000 0.00000 -0.00004 -0.00004 1.93459 A5 1.93697 0.00001 0.00000 0.00001 0.00001 1.93698 A6 1.86458 0.00000 0.00000 0.00004 0.00004 1.86462 A7 1.85139 0.00000 0.00000 0.00008 0.00008 1.85147 A8 1.93852 0.00000 0.00000 0.00006 0.00006 1.93859 A9 1.88949 0.00000 0.00000 -0.00003 -0.00003 1.88946 A10 1.91607 0.00000 0.00000 0.00003 0.00003 1.91609 A11 1.89952 -0.00001 0.00000 -0.00006 -0.00006 1.89946 A12 1.96493 0.00000 0.00000 -0.00007 -0.00007 1.96487 A13 1.85139 0.00000 0.00000 0.00008 0.00008 1.85147 A14 1.93852 0.00000 0.00000 0.00007 0.00007 1.93859 A15 1.88949 0.00000 0.00000 -0.00003 -0.00003 1.88946 A16 1.91607 0.00000 0.00000 0.00003 0.00003 1.91609 A17 1.89952 -0.00001 0.00000 -0.00007 -0.00007 1.89946 A18 1.96494 0.00000 0.00000 -0.00007 -0.00007 1.96487 A19 1.90891 -0.00001 0.00000 -0.00003 -0.00003 1.90889 A20 1.93463 0.00000 0.00000 -0.00004 -0.00004 1.93459 A21 1.93697 0.00001 0.00000 0.00001 0.00001 1.93698 A22 1.91181 0.00000 0.00000 0.00000 0.00000 1.91181 A23 1.90632 0.00000 0.00000 0.00002 0.00002 1.90633 A24 1.86459 0.00000 0.00000 0.00004 0.00004 1.86462 A25 1.91146 0.00001 0.00000 0.00007 0.00007 1.91154 A26 1.98532 0.00000 0.00000 -0.00010 -0.00010 1.98521 A27 1.90862 -0.00001 0.00000 -0.00002 -0.00002 1.90859 A28 1.83123 0.00000 0.00000 0.00005 0.00005 1.83128 A29 1.95471 0.00000 0.00000 -0.00002 -0.00002 1.95468 A30 1.87229 0.00001 0.00000 0.00002 0.00002 1.87232 A31 1.91146 0.00001 0.00000 0.00007 0.00007 1.91154 A32 1.98532 0.00000 0.00000 -0.00011 -0.00011 1.98521 A33 1.90861 -0.00001 0.00000 -0.00002 -0.00002 1.90859 A34 1.83123 0.00000 0.00000 0.00005 0.00005 1.83128 A35 1.95471 0.00000 0.00000 -0.00002 -0.00002 1.95468 A36 1.87229 0.00001 0.00000 0.00003 0.00003 1.87232 A37 2.12079 0.00000 0.00000 -0.00007 -0.00007 2.12072 A38 1.99736 0.00000 0.00000 -0.00002 -0.00002 1.99734 A39 2.16503 0.00001 0.00000 0.00009 0.00009 2.16512 A40 1.99736 0.00000 0.00000 -0.00002 -0.00002 1.99734 A41 2.12079 0.00000 0.00000 -0.00007 -0.00007 2.12072 A42 2.16503 0.00001 0.00000 0.00009 0.00009 2.16512 A43 1.89818 0.00001 0.00000 0.00005 0.00005 1.89823 A44 1.89818 0.00001 0.00000 0.00005 0.00005 1.89823 A45 1.88557 -0.00002 0.00000 0.00008 0.00008 1.88564 A46 1.92907 0.00000 0.00000 -0.00006 -0.00006 1.92901 A47 1.89905 0.00002 0.00000 0.00015 0.00015 1.89920 A48 1.92907 0.00000 0.00000 -0.00005 -0.00005 1.92901 A49 1.89905 0.00002 0.00000 0.00015 0.00015 1.89920 A50 1.92123 -0.00002 0.00000 -0.00026 -0.00026 1.92097 D1 -1.08160 0.00001 0.00000 0.00012 0.00012 -1.08148 D2 3.12043 0.00000 0.00000 0.00001 0.00001 3.12044 D3 0.95470 0.00001 0.00000 0.00008 0.00008 0.95477 D4 1.04197 0.00000 0.00000 0.00006 0.00006 1.04202 D5 -1.03919 0.00000 0.00000 -0.00005 -0.00005 -1.03924 D6 3.07827 0.00000 0.00000 0.00001 0.00001 3.07828 D7 3.07859 0.00000 0.00000 0.00012 0.00012 3.07871 D8 0.99744 0.00000 0.00000 0.00000 0.00000 0.99744 D9 -1.16829 0.00000 0.00000 0.00007 0.00007 -1.16822 D10 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D11 2.10976 0.00000 0.00000 -0.00005 -0.00005 2.10971 D12 -2.10438 0.00000 0.00000 -0.00002 -0.00002 -2.10441 D13 -2.10974 0.00000 0.00000 0.00003 0.00003 -2.10971 D14 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D15 2.06905 0.00000 0.00000 0.00001 0.00001 2.06907 D16 2.10441 0.00000 0.00000 0.00000 0.00000 2.10441 D17 -2.06903 0.00000 0.00000 -0.00004 -0.00004 -2.06907 D18 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 D19 1.08328 0.00000 0.00000 -0.00004 -0.00004 1.08324 D20 3.12584 0.00000 0.00000 0.00001 0.00001 3.12585 D21 -1.06476 0.00000 0.00000 -0.00005 -0.00005 -1.06481 D22 -3.10407 0.00000 0.00000 0.00009 0.00009 -3.10397 D23 -1.06151 0.00000 0.00000 0.00015 0.00015 -1.06137 D24 1.03108 0.00000 0.00000 0.00009 0.00009 1.03116 D25 -0.94627 0.00000 0.00000 -0.00001 -0.00001 -0.94628 D26 1.09629 0.00000 0.00000 0.00004 0.00004 1.09632 D27 -3.09431 0.00000 0.00000 -0.00002 -0.00002 -3.09433 D28 -1.00791 -0.00001 0.00000 -0.00007 -0.00007 -1.00798 D29 2.13454 0.00000 0.00000 -0.00006 -0.00006 2.13448 D30 0.99705 -0.00001 0.00000 -0.00003 -0.00003 0.99702 D31 -2.14369 0.00000 0.00000 -0.00002 -0.00002 -2.14371 D32 3.12545 -0.00001 0.00000 -0.00009 -0.00009 3.12536 D33 -0.01529 0.00000 0.00000 -0.00007 -0.00007 -0.01536 D34 1.08159 -0.00001 0.00000 -0.00011 -0.00011 1.08148 D35 -1.04198 0.00000 0.00000 -0.00005 -0.00005 -1.04203 D36 -3.07861 0.00000 0.00000 -0.00010 -0.00010 -3.07871 D37 -3.12044 0.00000 0.00000 0.00000 0.00000 -3.12044 D38 1.03917 0.00000 0.00000 0.00007 0.00007 1.03924 D39 -0.99745 0.00000 0.00000 0.00001 0.00001 -0.99744 D40 -0.95471 -0.00001 0.00000 -0.00006 -0.00006 -0.95478 D41 -3.07828 0.00000 0.00000 0.00000 0.00000 -3.07828 D42 1.16827 0.00000 0.00000 -0.00005 -0.00005 1.16822 D43 -1.08330 0.00000 0.00000 0.00006 0.00006 -1.08324 D44 -3.12586 0.00000 0.00000 0.00001 0.00001 -3.12585 D45 1.06474 0.00000 0.00000 0.00007 0.00007 1.06481 D46 3.10405 0.00000 0.00000 -0.00008 -0.00008 3.10397 D47 1.06149 0.00000 0.00000 -0.00013 -0.00013 1.06137 D48 -1.03109 0.00000 0.00000 -0.00007 -0.00007 -1.03116 D49 0.94625 0.00000 0.00000 0.00003 0.00003 0.94628 D50 -1.09631 0.00000 0.00000 -0.00001 -0.00001 -1.09633 D51 3.09429 0.00000 0.00000 0.00004 0.00004 3.09433 D52 -2.13454 0.00000 0.00000 0.00006 0.00006 -2.13448 D53 1.00791 0.00001 0.00000 0.00007 0.00007 1.00798 D54 2.14369 0.00000 0.00000 0.00001 0.00001 2.14371 D55 -0.99705 0.00001 0.00000 0.00003 0.00003 -0.99702 D56 0.01529 0.00000 0.00000 0.00007 0.00007 0.01536 D57 -3.12545 0.00001 0.00000 0.00009 0.00009 -3.12536 D58 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D59 2.13732 0.00000 0.00000 -0.00008 -0.00008 2.13724 D60 -2.12049 0.00000 0.00000 -0.00002 -0.00002 -2.12052 D61 -2.13728 0.00000 0.00000 0.00004 0.00004 -2.13724 D62 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D63 2.02540 0.00000 0.00000 0.00003 0.00003 2.02542 D64 2.12052 0.00000 0.00000 -0.00001 -0.00001 2.12052 D65 -2.02535 0.00000 0.00000 -0.00007 -0.00007 -2.02542 D66 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D67 -1.86419 -0.00001 0.00000 -0.00044 -0.00044 -1.86462 D68 0.22447 0.00000 0.00000 -0.00037 -0.00037 0.22410 D69 2.30598 -0.00001 0.00000 -0.00036 -0.00036 2.30562 D70 1.86415 0.00001 0.00000 0.00047 0.00047 1.86462 D71 -0.22451 0.00000 0.00000 0.00041 0.00041 -0.22410 D72 -2.30602 0.00001 0.00000 0.00040 0.00040 -2.30563 D73 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D74 3.14072 0.00000 0.00000 -0.00002 -0.00002 3.14070 D75 -3.14071 0.00000 0.00000 0.00002 0.00002 -3.14070 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 0.37484 -0.00001 0.00000 -0.00067 -0.00067 0.37417 D78 -1.73777 0.00000 0.00000 -0.00061 -0.00061 -1.73839 D79 2.43387 0.00001 0.00000 -0.00036 -0.00036 2.43351 D80 -0.37482 0.00001 0.00000 0.00065 0.00065 -0.37417 D81 1.73779 0.00000 0.00000 0.00059 0.00059 1.73839 D82 -2.43385 -0.00001 0.00000 0.00034 0.00034 -2.43351 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001246 0.001800 YES RMS Displacement 0.000147 0.001200 YES Predicted change in Energy=-6.080530D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5573 -DE/DX = 0.0 ! ! R2 R(1,4) 1.556 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0974 -DE/DX = 0.0 ! ! R4 R(1,6) 1.0941 -DE/DX = 0.0 ! ! R5 R(2,9) 1.5493 -DE/DX = 0.0 ! ! R6 R(2,12) 1.0939 -DE/DX = 0.0 ! ! R7 R(2,15) 1.511 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5573 -DE/DX = 0.0 ! ! R9 R(3,10) 1.5493 -DE/DX = 0.0 ! ! R10 R(3,11) 1.0939 -DE/DX = 0.0 ! ! R11 R(3,13) 1.511 -DE/DX = 0.0 ! ! R12 R(4,7) 1.0974 -DE/DX = 0.0 ! ! R13 R(4,8) 1.0941 -DE/DX = 0.0 ! ! R14 R(9,10) 1.5538 -DE/DX = -0.0001 ! ! R15 R(9,18) 1.425 -DE/DX = 0.0001 ! ! R16 R(9,19) 1.0971 -DE/DX = 0.0 ! ! R17 R(10,17) 1.425 -DE/DX = 0.0001 ! ! R18 R(10,20) 1.0971 -DE/DX = 0.0 ! ! R19 R(13,14) 1.0866 -DE/DX = 0.0 ! ! R20 R(13,15) 1.3387 -DE/DX = 0.0 ! ! R21 R(15,16) 1.0866 -DE/DX = 0.0 ! ! R22 R(17,21) 1.4135 -DE/DX = 0.0 ! ! R23 R(18,21) 1.4135 -DE/DX = 0.0 ! ! R24 R(21,22) 1.0997 -DE/DX = 0.0 ! ! R25 R(21,23) 1.0968 -DE/DX = 0.0 ! ! A1 A(2,1,4) 109.3728 -DE/DX = 0.0 ! ! A2 A(2,1,5) 109.5384 -DE/DX = 0.0 ! ! A3 A(2,1,6) 109.224 -DE/DX = 0.0 ! ! A4 A(4,1,5) 110.8462 -DE/DX = 0.0 ! ! A5 A(4,1,6) 110.98 -DE/DX = 0.0 ! ! A6 A(5,1,6) 106.8328 -DE/DX = 0.0 ! ! A7 A(1,2,9) 106.0768 -DE/DX = 0.0 ! ! A8 A(1,2,12) 111.0691 -DE/DX = 0.0 ! ! A9 A(1,2,15) 108.2599 -DE/DX = 0.0 ! ! A10 A(9,2,12) 109.7826 -DE/DX = 0.0 ! ! A11 A(9,2,15) 108.8342 -DE/DX = 0.0 ! ! A12 A(12,2,15) 112.5825 -DE/DX = 0.0 ! ! A13 A(4,3,10) 106.0767 -DE/DX = 0.0 ! ! A14 A(4,3,11) 111.069 -DE/DX = 0.0 ! ! A15 A(4,3,13) 108.2597 -DE/DX = 0.0 ! ! A16 A(10,3,11) 109.7826 -DE/DX = 0.0 ! ! A17 A(10,3,13) 108.8346 -DE/DX = 0.0 ! ! A18 A(11,3,13) 112.5825 -DE/DX = 0.0 ! ! A19 A(1,4,3) 109.3728 -DE/DX = 0.0 ! ! A20 A(1,4,7) 110.8462 -DE/DX = 0.0 ! ! A21 A(1,4,8) 110.98 -DE/DX = 0.0 ! ! A22 A(3,4,7) 109.5385 -DE/DX = 0.0 ! ! A23 A(3,4,8) 109.2238 -DE/DX = 0.0 ! ! A24 A(7,4,8) 106.8329 -DE/DX = 0.0 ! ! A25 A(2,9,10) 109.5188 -DE/DX = 0.0 ! ! A26 A(2,9,18) 113.7502 -DE/DX = 0.0 ! ! A27 A(2,9,19) 109.3557 -DE/DX = 0.0 ! ! A28 A(10,9,18) 104.9216 -DE/DX = 0.0 ! ! A29 A(10,9,19) 111.9964 -DE/DX = 0.0 ! ! A30 A(18,9,19) 107.2746 -DE/DX = 0.0 ! ! A31 A(3,10,9) 109.5188 -DE/DX = 0.0 ! ! A32 A(3,10,17) 113.7507 -DE/DX = 0.0 ! ! A33 A(3,10,20) 109.3555 -DE/DX = 0.0 ! ! A34 A(9,10,17) 104.9215 -DE/DX = 0.0 ! ! A35 A(9,10,20) 111.9965 -DE/DX = 0.0 ! ! A36 A(17,10,20) 107.2743 -DE/DX = 0.0 ! ! A37 A(3,13,14) 121.5123 -DE/DX = 0.0 ! ! A38 A(3,13,15) 114.4404 -DE/DX = 0.0 ! ! A39 A(14,13,15) 124.0472 -DE/DX = 0.0 ! ! A40 A(2,15,13) 114.4404 -DE/DX = 0.0 ! ! A41 A(2,15,16) 121.5123 -DE/DX = 0.0 ! ! A42 A(13,15,16) 124.0472 -DE/DX = 0.0 ! ! A43 A(10,17,21) 108.7576 -DE/DX = 0.0 ! ! A44 A(9,18,21) 108.7577 -DE/DX = 0.0 ! ! A45 A(17,21,18) 108.035 -DE/DX = 0.0 ! ! A46 A(17,21,22) 110.5277 -DE/DX = 0.0 ! ! A47 A(17,21,23) 108.8074 -DE/DX = 0.0 ! ! A48 A(18,21,22) 110.5274 -DE/DX = 0.0 ! ! A49 A(18,21,23) 108.8077 -DE/DX = 0.0 ! ! A50 A(22,21,23) 110.0783 -DE/DX = 0.0 ! ! D1 D(4,1,2,9) -61.9712 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) 178.7875 -DE/DX = 0.0 ! ! D3 D(4,1,2,15) 54.7002 -DE/DX = 0.0 ! ! D4 D(5,1,2,9) 59.7002 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) -59.5411 -DE/DX = 0.0 ! ! D6 D(5,1,2,15) 176.3717 -DE/DX = 0.0 ! ! D7 D(6,1,2,9) 176.3904 -DE/DX = 0.0 ! ! D8 D(6,1,2,12) 57.1491 -DE/DX = 0.0 ! ! D9 D(6,1,2,15) -66.9382 -DE/DX = 0.0 ! ! D10 D(2,1,4,3) 0.0006 -DE/DX = 0.0 ! ! D11 D(2,1,4,7) 120.8804 -DE/DX = 0.0 ! ! D12 D(2,1,4,8) -120.5724 -DE/DX = 0.0 ! ! D13 D(5,1,4,3) -120.879 -DE/DX = 0.0 ! ! D14 D(5,1,4,7) 0.0008 -DE/DX = 0.0 ! ! D15 D(5,1,4,8) 118.548 -DE/DX = 0.0 ! ! D16 D(6,1,4,3) 120.5738 -DE/DX = 0.0 ! ! D17 D(6,1,4,7) -118.5464 -DE/DX = 0.0 ! ! D18 D(6,1,4,8) 0.0009 -DE/DX = 0.0 ! ! D19 D(1,2,9,10) 62.0674 -DE/DX = 0.0 ! ! D20 D(1,2,9,18) 179.0972 -DE/DX = 0.0 ! ! D21 D(1,2,9,19) -61.0063 -DE/DX = 0.0 ! ! D22 D(12,2,9,10) -177.85 -DE/DX = 0.0 ! ! D23 D(12,2,9,18) -60.8202 -DE/DX = 0.0 ! ! D24 D(12,2,9,19) 59.0763 -DE/DX = 0.0 ! ! D25 D(15,2,9,10) -54.2172 -DE/DX = 0.0 ! ! D26 D(15,2,9,18) 62.8126 -DE/DX = 0.0 ! ! D27 D(15,2,9,19) -177.2909 -DE/DX = 0.0 ! ! D28 D(1,2,15,13) -57.7489 -DE/DX = 0.0 ! ! D29 D(1,2,15,16) 122.3001 -DE/DX = 0.0 ! ! D30 D(9,2,15,13) 57.1266 -DE/DX = 0.0 ! ! D31 D(9,2,15,16) -122.8244 -DE/DX = 0.0 ! ! D32 D(12,2,15,13) 179.075 -DE/DX = 0.0 ! ! D33 D(12,2,15,16) -0.876 -DE/DX = 0.0 ! ! D34 D(10,3,4,1) 61.9706 -DE/DX = 0.0 ! ! D35 D(10,3,4,7) -59.701 -DE/DX = 0.0 ! ! D36 D(10,3,4,8) -176.3912 -DE/DX = 0.0 ! ! D37 D(11,3,4,1) -178.7882 -DE/DX = 0.0 ! ! D38 D(11,3,4,7) 59.5402 -DE/DX = 0.0 ! ! D39 D(11,3,4,8) -57.1499 -DE/DX = 0.0 ! ! D40 D(13,3,4,1) -54.701 -DE/DX = 0.0 ! ! D41 D(13,3,4,7) -176.3726 -DE/DX = 0.0 ! ! D42 D(13,3,4,8) 66.9372 -DE/DX = 0.0 ! ! D43 D(4,3,10,9) -62.0685 -DE/DX = 0.0 ! ! D44 D(4,3,10,17) -179.0985 -DE/DX = 0.0 ! ! D45 D(4,3,10,20) 61.0052 -DE/DX = 0.0 ! ! D46 D(11,3,10,9) 177.8491 -DE/DX = 0.0 ! ! D47 D(11,3,10,17) 60.8191 -DE/DX = 0.0 ! ! D48 D(11,3,10,20) -59.0772 -DE/DX = 0.0 ! ! D49 D(13,3,10,9) 54.2159 -DE/DX = 0.0 ! ! D50 D(13,3,10,17) -62.8141 -DE/DX = 0.0 ! ! D51 D(13,3,10,20) 177.2897 -DE/DX = 0.0 ! ! D52 D(4,3,13,14) -122.2999 -DE/DX = 0.0 ! ! D53 D(4,3,13,15) 57.7488 -DE/DX = 0.0 ! ! D54 D(10,3,13,14) 122.8246 -DE/DX = 0.0 ! ! D55 D(10,3,13,15) -57.1266 -DE/DX = 0.0 ! ! D56 D(11,3,13,14) 0.8759 -DE/DX = 0.0 ! ! D57 D(11,3,13,15) -179.0753 -DE/DX = 0.0 ! ! D58 D(2,9,10,3) 0.0009 -DE/DX = 0.0 ! ! D59 D(2,9,10,17) 122.4595 -DE/DX = 0.0 ! ! D60 D(2,9,10,20) -121.4952 -DE/DX = 0.0 ! ! D61 D(18,9,10,3) -122.4572 -DE/DX = 0.0 ! ! D62 D(18,9,10,17) 0.0014 -DE/DX = 0.0 ! ! D63 D(18,9,10,20) 116.0467 -DE/DX = 0.0 ! ! D64 D(19,9,10,3) 121.4971 -DE/DX = 0.0 ! ! D65 D(19,9,10,17) -116.0442 -DE/DX = 0.0 ! ! D66 D(19,9,10,20) 0.001 -DE/DX = 0.0 ! ! D67 D(2,9,18,21) -106.81 -DE/DX = 0.0 ! ! D68 D(10,9,18,21) 12.8614 -DE/DX = 0.0 ! ! D69 D(19,9,18,21) 132.1231 -DE/DX = 0.0 ! ! D70 D(3,10,17,21) 106.8079 -DE/DX = 0.0 ! ! D71 D(9,10,17,21) -12.8637 -DE/DX = 0.0 ! ! D72 D(20,10,17,21) -132.1254 -DE/DX = 0.0 ! ! D73 D(3,13,15,2) 0.0002 -DE/DX = 0.0 ! ! D74 D(3,13,15,16) 179.9498 -DE/DX = 0.0 ! ! D75 D(14,13,15,2) -179.9497 -DE/DX = 0.0 ! ! D76 D(14,13,15,16) 0.0 -DE/DX = 0.0 ! ! D77 D(10,17,21,18) 21.4767 -DE/DX = 0.0 ! ! D78 D(10,17,21,22) -99.567 -DE/DX = 0.0 ! ! D79 D(10,17,21,23) 139.4503 -DE/DX = 0.0 ! ! D80 D(9,18,21,17) -21.4758 -DE/DX = 0.0 ! ! D81 D(9,18,21,22) 99.5681 -DE/DX = 0.0 ! ! 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FOR A SCIENTIST TO INTERROGATE NATURE FROM A WHOLLY DISINTERESTED VIEWPOINT. EVEN IF HE HAS NO PARTICULAR AXE TO GRIND, HE IS LIKELY TO HAVE A DISTINCTIVE WAY OF VIEWING NATURE. -- JOHN LOSEE Job cpu time: 0 days 0 hours 10 minutes 3.0 seconds. File lengths (MBytes): RWF= 101 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Wed Jan 24 17:16:59 2018.