Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11252. 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-Nov-2016 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\vrt114\University\Year 3\Transition metal comp labs\ex ercise2_exo_b3lyp.chk Default route: MaxDisk=10GB ------------------------------------------------- # opt freq b3lyp/6-31g(d) integral=grid=ultrafine ------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=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=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.4876 -0.95041 0. C -3.36401 -0.17148 -1.19265 C -3.36409 -1.72842 -1.19324 H -1.63825 -0.95054 1.08866 H -3.30908 0.28059 -2.20155 H -3.30877 -2.17971 -2.20246 H -0.43949 -0.95053 -0.33316 O -2.11938 -2.11026 -0.56967 O -2.11898 0.20977 -0.5694 C -5.80553 -1.62063 -1.04565 C -5.80535 -0.27861 -1.04482 C -4.58872 0.35221 -0.39259 C -4.51252 -0.17904 1.06221 C -4.51295 -1.72308 1.06136 C -4.58915 -2.25262 -0.39407 H -6.57858 -2.2576 -1.44457 H -6.57822 0.35906 -1.44296 H -4.614 1.45899 -0.4034 H -3.60001 0.21421 1.54543 H -3.60073 -2.11736 1.54428 H -4.61481 -3.35938 -0.40617 H -5.36828 -2.11081 1.64081 H -5.36754 0.20851 1.64226 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.099 estimate D2E/DX2 ! ! R2 R(1,7) 1.0998 estimate D2E/DX2 ! ! R3 R(1,8) 1.4384 estimate D2E/DX2 ! ! R4 R(1,9) 1.4384 estimate D2E/DX2 ! ! R5 R(2,3) 1.5569 estimate D2E/DX2 ! ! R6 R(2,5) 1.1069 estimate D2E/DX2 ! ! R7 R(2,9) 1.4436 estimate D2E/DX2 ! ! R8 R(2,12) 1.5538 estimate D2E/DX2 ! ! R9 R(3,6) 1.1069 estimate D2E/DX2 ! ! R10 R(3,8) 1.4436 estimate D2E/DX2 ! ! R11 R(3,15) 1.5538 estimate D2E/DX2 ! ! R12 R(10,11) 1.342 estimate D2E/DX2 ! ! R13 R(10,15) 1.5177 estimate D2E/DX2 ! ! R14 R(10,16) 1.0782 estimate D2E/DX2 ! ! R15 R(11,12) 1.5177 estimate D2E/DX2 ! ! R16 R(11,17) 1.0782 estimate D2E/DX2 ! ! R17 R(12,13) 1.5506 estimate D2E/DX2 ! ! R18 R(12,18) 1.1071 estimate D2E/DX2 ! ! R19 R(13,14) 1.544 estimate D2E/DX2 ! ! R20 R(13,19) 1.1049 estimate D2E/DX2 ! ! R21 R(13,23) 1.1035 estimate D2E/DX2 ! ! R22 R(14,15) 1.5506 estimate D2E/DX2 ! ! R23 R(14,20) 1.1049 estimate D2E/DX2 ! ! R24 R(14,22) 1.1035 estimate D2E/DX2 ! ! R25 R(15,21) 1.1071 estimate D2E/DX2 ! ! A1 A(4,1,7) 115.5123 estimate D2E/DX2 ! ! A2 A(4,1,8) 109.3909 estimate D2E/DX2 ! ! A3 A(4,1,9) 109.3935 estimate D2E/DX2 ! ! A4 A(7,1,8) 107.3694 estimate D2E/DX2 ! ! A5 A(7,1,9) 107.3675 estimate D2E/DX2 ! ! A6 A(8,1,9) 107.5071 estimate D2E/DX2 ! ! A7 A(3,2,5) 114.0832 estimate D2E/DX2 ! ! A8 A(3,2,9) 105.3256 estimate D2E/DX2 ! ! A9 A(3,2,12) 109.7061 estimate D2E/DX2 ! ! A10 A(5,2,9) 104.0549 estimate D2E/DX2 ! ! A11 A(5,2,12) 111.7639 estimate D2E/DX2 ! ! A12 A(9,2,12) 111.6221 estimate D2E/DX2 ! ! A13 A(2,3,6) 114.0826 estimate D2E/DX2 ! ! A14 A(2,3,8) 105.3253 estimate D2E/DX2 ! ! A15 A(2,3,15) 109.7075 estimate D2E/DX2 ! ! A16 A(6,3,8) 104.0578 estimate D2E/DX2 ! ! A17 A(6,3,15) 111.7652 estimate D2E/DX2 ! ! A18 A(8,3,15) 111.6171 estimate D2E/DX2 ! ! A19 A(1,8,3) 109.6644 estimate D2E/DX2 ! ! A20 A(1,9,2) 109.6625 estimate D2E/DX2 ! ! A21 A(11,10,15) 114.5839 estimate D2E/DX2 ! ! A22 A(11,10,16) 126.2353 estimate D2E/DX2 ! ! A23 A(15,10,16) 119.1747 estimate D2E/DX2 ! ! A24 A(10,11,12) 114.5827 estimate D2E/DX2 ! ! A25 A(10,11,17) 126.2359 estimate D2E/DX2 ! ! A26 A(12,11,17) 119.1754 estimate D2E/DX2 ! ! A27 A(2,12,11) 105.6923 estimate D2E/DX2 ! ! A28 A(2,12,13) 109.2011 estimate D2E/DX2 ! ! A29 A(2,12,18) 110.4819 estimate D2E/DX2 ! ! A30 A(11,12,13) 107.4678 estimate D2E/DX2 ! ! A31 A(11,12,18) 113.1418 estimate D2E/DX2 ! ! A32 A(13,12,18) 110.6569 estimate D2E/DX2 ! ! A33 A(12,13,14) 110.003 estimate D2E/DX2 ! ! A34 A(12,13,19) 109.2052 estimate D2E/DX2 ! ! A35 A(12,13,23) 109.5581 estimate D2E/DX2 ! ! A36 A(14,13,19) 110.8781 estimate D2E/DX2 ! ! A37 A(14,13,23) 110.5653 estimate D2E/DX2 ! ! A38 A(19,13,23) 106.5607 estimate D2E/DX2 ! ! A39 A(13,14,15) 110.0007 estimate D2E/DX2 ! ! A40 A(13,14,20) 110.878 estimate D2E/DX2 ! ! A41 A(13,14,22) 110.5662 estimate D2E/DX2 ! ! A42 A(15,14,20) 109.2046 estimate D2E/DX2 ! ! A43 A(15,14,22) 109.559 estimate D2E/DX2 ! ! A44 A(20,14,22) 106.562 estimate D2E/DX2 ! ! A45 A(3,15,10) 105.6995 estimate D2E/DX2 ! ! A46 A(3,15,14) 109.1961 estimate D2E/DX2 ! ! A47 A(3,15,21) 110.4822 estimate D2E/DX2 ! ! A48 A(10,15,14) 107.4655 estimate D2E/DX2 ! ! A49 A(10,15,21) 113.1406 estimate D2E/DX2 ! ! A50 A(14,15,21) 110.6578 estimate D2E/DX2 ! ! D1 D(4,1,8,3) 102.8797 estimate D2E/DX2 ! ! D2 D(7,1,8,3) -131.0685 estimate D2E/DX2 ! ! D3 D(9,1,8,3) -15.8153 estimate D2E/DX2 ! ! D4 D(4,1,9,2) -102.859 estimate D2E/DX2 ! ! D5 D(7,1,9,2) 131.0886 estimate D2E/DX2 ! ! D6 D(8,1,9,2) 15.8342 estimate D2E/DX2 ! ! D7 D(5,2,3,6) 0.0247 estimate D2E/DX2 ! ! D8 D(5,2,3,8) 113.5001 estimate D2E/DX2 ! ! D9 D(5,2,3,15) -126.2407 estimate D2E/DX2 ! ! D10 D(9,2,3,6) -113.4477 estimate D2E/DX2 ! ! D11 D(9,2,3,8) 0.0277 estimate D2E/DX2 ! ! D12 D(9,2,3,15) 120.2869 estimate D2E/DX2 ! ! D13 D(12,2,3,6) 126.2877 estimate D2E/DX2 ! ! D14 D(12,2,3,8) -120.237 estimate D2E/DX2 ! ! D15 D(12,2,3,15) 0.0223 estimate D2E/DX2 ! ! D16 D(3,2,9,1) -9.6467 estimate D2E/DX2 ! ! D17 D(5,2,9,1) -129.9631 estimate D2E/DX2 ! ! D18 D(12,2,9,1) 109.3473 estimate D2E/DX2 ! ! D19 D(3,2,12,11) -55.9834 estimate D2E/DX2 ! ! D20 D(3,2,12,13) 59.3572 estimate D2E/DX2 ! ! D21 D(3,2,12,18) -178.7155 estimate D2E/DX2 ! ! D22 D(5,2,12,11) 71.5853 estimate D2E/DX2 ! ! D23 D(5,2,12,13) -173.0741 estimate D2E/DX2 ! ! D24 D(5,2,12,18) -51.1467 estimate D2E/DX2 ! ! D25 D(9,2,12,11) -172.3406 estimate D2E/DX2 ! ! D26 D(9,2,12,13) -57.0 estimate D2E/DX2 ! ! D27 D(9,2,12,18) 64.9273 estimate D2E/DX2 ! ! D28 D(2,3,8,1) 9.6009 estimate D2E/DX2 ! ! D29 D(6,3,8,1) 129.9178 estimate D2E/DX2 ! ! D30 D(15,3,8,1) -109.392 estimate D2E/DX2 ! ! D31 D(2,3,15,10) 55.951 estimate D2E/DX2 ! ! D32 D(2,3,15,14) -59.3883 estimate D2E/DX2 ! ! D33 D(2,3,15,21) 178.6863 estimate D2E/DX2 ! ! D34 D(6,3,15,10) -71.6189 estimate D2E/DX2 ! ! D35 D(6,3,15,14) 173.0417 estimate D2E/DX2 ! ! D36 D(6,3,15,21) 51.1163 estimate D2E/DX2 ! ! D37 D(8,3,15,10) 172.3058 estimate D2E/DX2 ! ! D38 D(8,3,15,14) 56.9665 estimate D2E/DX2 ! ! D39 D(8,3,15,21) -64.9589 estimate D2E/DX2 ! ! D40 D(15,10,11,12) 0.006 estimate D2E/DX2 ! ! D41 D(15,10,11,17) -179.086 estimate D2E/DX2 ! ! D42 D(16,10,11,12) 179.0925 estimate D2E/DX2 ! ! D43 D(16,10,11,17) 0.0005 estimate D2E/DX2 ! ! D44 D(11,10,15,3) -59.0871 estimate D2E/DX2 ! ! D45 D(11,10,15,14) 57.4316 estimate D2E/DX2 ! ! D46 D(11,10,15,21) 179.8884 estimate D2E/DX2 ! ! D47 D(16,10,15,3) 121.7567 estimate D2E/DX2 ! ! D48 D(16,10,15,14) -121.7246 estimate D2E/DX2 ! ! D49 D(16,10,15,21) 0.7322 estimate D2E/DX2 ! ! D50 D(10,11,12,2) 59.0864 estimate D2E/DX2 ! ! D51 D(10,11,12,13) -57.4354 estimate D2E/DX2 ! ! D52 D(10,11,12,18) -179.8935 estimate D2E/DX2 ! ! D53 D(17,11,12,2) -121.7523 estimate D2E/DX2 ! ! D54 D(17,11,12,13) 121.7258 estimate D2E/DX2 ! ! D55 D(17,11,12,18) -0.7323 estimate D2E/DX2 ! ! D56 D(2,12,13,14) -59.5585 estimate D2E/DX2 ! ! D57 D(2,12,13,19) 62.3399 estimate D2E/DX2 ! ! D58 D(2,12,13,23) 178.7032 estimate D2E/DX2 ! ! D59 D(11,12,13,14) 54.6363 estimate D2E/DX2 ! ! D60 D(11,12,13,19) 176.5347 estimate D2E/DX2 ! ! D61 D(11,12,13,23) -67.1021 estimate D2E/DX2 ! ! D62 D(18,12,13,14) 178.6198 estimate D2E/DX2 ! ! D63 D(18,12,13,19) -59.4818 estimate D2E/DX2 ! ! D64 D(18,12,13,23) 56.8814 estimate D2E/DX2 ! ! D65 D(12,13,14,15) 0.0113 estimate D2E/DX2 ! ! D66 D(12,13,14,20) 120.9076 estimate D2E/DX2 ! ! D67 D(12,13,14,22) -121.1254 estimate D2E/DX2 ! ! D68 D(19,13,14,15) -120.8872 estimate D2E/DX2 ! ! D69 D(19,13,14,20) 0.0091 estimate D2E/DX2 ! ! D70 D(19,13,14,22) 117.976 estimate D2E/DX2 ! ! D71 D(23,13,14,15) 121.1479 estimate D2E/DX2 ! ! D72 D(23,13,14,20) -117.9558 estimate D2E/DX2 ! ! D73 D(23,13,14,22) 0.0112 estimate D2E/DX2 ! ! D74 D(13,14,15,3) 59.5482 estimate D2E/DX2 ! ! D75 D(13,14,15,10) -54.6514 estimate D2E/DX2 ! ! D76 D(13,14,15,21) -178.6324 estimate D2E/DX2 ! ! D77 D(20,14,15,3) -62.3483 estimate D2E/DX2 ! ! D78 D(20,14,15,10) -176.5479 estimate D2E/DX2 ! ! D79 D(20,14,15,21) 59.471 estimate D2E/DX2 ! ! D80 D(22,14,15,3) -178.7133 estimate D2E/DX2 ! ! D81 D(22,14,15,10) 67.0871 estimate D2E/DX2 ! ! D82 D(22,14,15,21) -56.894 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 -1.487603 -0.950413 0.000000 2 6 0 -3.364012 -0.171475 -1.192651 3 6 0 -3.364092 -1.728415 -1.193241 4 1 0 -1.638254 -0.950541 1.088664 5 1 0 -3.309078 0.280595 -2.201547 6 1 0 -3.308769 -2.179713 -2.202457 7 1 0 -0.439487 -0.950533 -0.333159 8 8 0 -2.119379 -2.110256 -0.569666 9 8 0 -2.118980 0.209767 -0.569399 10 6 0 -5.805531 -1.620634 -1.045646 11 6 0 -5.805349 -0.278613 -1.044824 12 6 0 -4.588716 0.352213 -0.392593 13 6 0 -4.512520 -0.179039 1.062212 14 6 0 -4.512945 -1.723076 1.061359 15 6 0 -4.589146 -2.252618 -0.394066 16 1 0 -6.578577 -2.257599 -1.444574 17 1 0 -6.578219 0.359058 -1.442961 18 1 0 -4.613997 1.458995 -0.403395 19 1 0 -3.600010 0.214209 1.545425 20 1 0 -3.600725 -2.117360 1.544283 21 1 0 -4.614809 -3.359377 -0.406168 22 1 0 -5.368283 -2.110805 1.640805 23 1 0 -5.367537 0.208506 1.642257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.355859 0.000000 3 C 2.355912 1.556940 0.000000 4 H 1.099038 2.964723 2.964911 0.000000 5 H 3.111264 1.106913 2.248517 3.890095 0.000000 6 H 3.111051 2.248506 1.106909 3.890111 2.460308 7 H 1.099792 3.146189 3.146133 1.859737 3.638833 8 O 1.438366 2.386649 1.443592 2.080019 3.129631 9 O 1.438357 1.443570 2.386636 2.080044 2.021202 10 C 4.493003 2.843007 2.448270 4.729746 3.344108 11 C 4.492872 2.448154 2.843183 4.729476 2.807506 12 C 3.386424 1.553783 2.543571 3.549157 2.216961 13 C 3.297489 2.530521 2.967578 2.976125 3.508797 14 C 3.297906 2.967840 2.530437 2.976811 4.013795 15 C 3.386827 2.543589 1.553778 3.549881 3.364926 16 H 5.451013 3.840418 3.267433 5.703726 4.207738 17 H 5.450800 3.267300 3.840640 5.703282 3.356917 18 H 3.967658 2.200868 3.513645 4.109398 2.514914 19 H 2.864777 2.775159 3.365967 2.326749 3.758836 20 H 2.865634 3.366498 2.775124 2.328164 4.457184 21 H 3.968312 3.513654 2.200867 4.110583 4.263533 22 H 4.370175 3.975748 3.492108 3.945147 4.972202 23 H 4.369667 3.492163 3.975614 3.944288 4.360881 6 7 8 9 10 6 H 0.000000 7 H 3.638398 0.000000 8 O 2.021257 2.054977 0.000000 9 O 3.129232 2.054946 2.320023 0.000000 10 C 2.807953 5.454457 3.748867 4.143409 0.000000 11 C 3.344728 5.454394 4.143316 3.748848 1.342021 12 C 3.365193 4.349343 3.491810 2.480151 2.408162 13 C 4.013699 4.373998 3.481343 2.922731 2.862366 14 C 3.508711 4.374307 2.922210 3.482287 2.474014 15 C 2.216971 4.349575 2.480091 3.492249 1.517746 16 H 3.357394 6.374331 4.546605 5.171250 1.078178 17 H 4.208503 6.374223 5.171210 4.546450 2.161964 18 H 4.263853 4.820507 4.357788 2.795217 3.363979 19 H 4.456714 3.856761 3.474049 2.581850 3.865827 20 H 3.758615 3.857421 2.581321 3.475448 3.437388 21 H 2.514757 4.820910 2.795390 4.358279 2.202267 22 H 4.360850 5.434684 3.929575 4.563773 2.765587 23 H 4.972318 5.434272 4.562871 3.929955 3.280612 11 12 13 14 15 11 C 0.000000 12 C 1.517743 0.000000 13 C 2.474050 1.550642 0.000000 14 C 2.862305 2.535063 1.544037 0.000000 15 C 2.408180 2.604831 2.535024 1.550640 0.000000 16 H 2.161959 3.446350 3.856550 3.291238 2.249762 17 H 1.078177 2.249765 3.291284 3.856457 3.446367 18 H 2.202279 1.107123 2.200331 3.504467 3.711708 19 H 3.437409 2.180023 1.104904 2.195642 3.290175 20 H 3.865855 3.290350 2.195644 1.104908 2.180016 21 H 3.363982 3.711707 3.504448 2.200339 1.107123 22 H 3.280329 3.287688 2.190621 1.103492 2.183544 23 H 2.765749 2.183536 1.103493 2.190612 3.287801 16 17 18 19 20 16 H 0.000000 17 H 2.616658 0.000000 18 H 4.330901 2.479663 0.000000 19 H 4.890991 4.221512 2.524987 0.000000 20 H 4.221438 4.890986 4.196485 2.331569 0.000000 21 H 2.479634 4.330898 4.818373 4.196314 2.524922 22 H 3.317518 4.132043 4.182245 2.922598 1.770204 23 H 4.132411 3.317678 2.513213 1.770187 2.922478 21 22 23 21 H 0.000000 22 H 2.513315 0.000000 23 H 4.182396 2.319312 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 2.311198 -0.000160 0.319395 2 6 0 0.417782 0.778741 -0.846092 3 6 0 0.417683 -0.778199 -0.846615 4 1 0 2.176270 -0.000240 1.410119 5 1 0 0.458157 1.230768 -1.855695 6 1 0 0.458437 -1.229540 -1.856505 7 1 0 3.354398 -0.000301 -0.028851 8 8 0 1.671261 -1.160022 -0.241047 9 8 0 1.671679 1.160001 -0.240884 10 6 0 -2.021371 -0.670394 -0.663815 11 6 0 -2.021169 0.671627 -0.663052 12 6 0 -0.795248 1.302472 -0.028469 13 6 0 -0.698073 0.771281 1.425107 14 6 0 -0.698521 -0.772756 1.424326 15 6 0 -0.795716 -1.302359 -0.029826 16 1 0 -2.800097 -1.307371 -1.051521 17 1 0 -2.799698 1.309286 -1.050024 18 1 0 -0.820675 2.409253 -0.038952 19 1 0 0.221316 1.164543 1.895088 20 1 0 0.220570 -1.167026 1.894055 21 1 0 -0.821558 -2.409119 -0.041509 22 1 0 -1.545412 -1.160455 2.016069 23 1 0 -1.544630 1.158856 2.017412 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9962792 1.1828711 1.0793836 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 674.8859267839 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= 7.03D-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=164757679. 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) = -500.580178377 A.U. after 12 cycles NFock= 12 Conv=0.76D-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 -- -19.14764 -19.14763 -10.27761 -10.24087 -10.24069 Alpha occ. eigenvalues -- -10.19383 -10.19380 -10.18536 -10.18453 -10.18346 Alpha occ. eigenvalues -- -10.18327 -1.06631 -0.98039 -0.86147 -0.74901 Alpha occ. eigenvalues -- -0.74803 -0.74028 -0.63790 -0.61412 -0.59081 Alpha occ. eigenvalues -- -0.58680 -0.52512 -0.50678 -0.49469 -0.47922 Alpha occ. eigenvalues -- -0.44880 -0.43153 -0.42914 -0.40644 -0.40320 Alpha occ. eigenvalues -- -0.39684 -0.38481 -0.37266 -0.35251 -0.32874 Alpha occ. eigenvalues -- -0.32246 -0.30243 -0.30192 -0.26044 -0.25985 Alpha occ. eigenvalues -- -0.23652 Alpha virt. eigenvalues -- 0.01189 0.07724 0.09611 0.10964 0.12304 Alpha virt. eigenvalues -- 0.13104 0.13852 0.14161 0.15473 0.17126 Alpha virt. eigenvalues -- 0.17131 0.17201 0.19812 0.20100 0.21025 Alpha virt. eigenvalues -- 0.21188 0.22366 0.22624 0.24143 0.24184 Alpha virt. eigenvalues -- 0.25305 0.28006 0.31568 0.34425 0.39524 Alpha virt. eigenvalues -- 0.42320 0.48548 0.49963 0.51425 0.53233 Alpha virt. eigenvalues -- 0.54709 0.55665 0.56247 0.59261 0.59902 Alpha virt. eigenvalues -- 0.60462 0.62299 0.63952 0.64083 0.66199 Alpha virt. eigenvalues -- 0.67639 0.67891 0.71016 0.71286 0.76780 Alpha virt. eigenvalues -- 0.79031 0.80529 0.80966 0.83008 0.83035 Alpha virt. eigenvalues -- 0.83978 0.84461 0.85257 0.86001 0.86543 Alpha virt. eigenvalues -- 0.88045 0.89754 0.91244 0.91358 0.93110 Alpha virt. eigenvalues -- 0.93541 0.94214 0.96126 1.02613 1.03859 Alpha virt. eigenvalues -- 1.07442 1.10515 1.11017 1.16048 1.17557 Alpha virt. eigenvalues -- 1.20476 1.22217 1.25655 1.30687 1.33234 Alpha virt. eigenvalues -- 1.37391 1.39412 1.49047 1.49913 1.53785 Alpha virt. eigenvalues -- 1.58083 1.58829 1.63507 1.64211 1.67781 Alpha virt. eigenvalues -- 1.69756 1.71905 1.72647 1.76052 1.77740 Alpha virt. eigenvalues -- 1.79343 1.82278 1.82771 1.86539 1.89786 Alpha virt. eigenvalues -- 1.92394 1.93333 1.96565 1.99085 2.00913 Alpha virt. eigenvalues -- 2.02433 2.04798 2.05129 2.07023 2.10059 Alpha virt. eigenvalues -- 2.11619 2.12554 2.18650 2.19840 2.20498 Alpha virt. eigenvalues -- 2.23298 2.25307 2.30806 2.34959 2.37147 Alpha virt. eigenvalues -- 2.38349 2.40916 2.43002 2.43584 2.44879 Alpha virt. eigenvalues -- 2.47328 2.53226 2.57601 2.60928 2.66309 Alpha virt. eigenvalues -- 2.66697 2.69638 2.69670 2.72939 2.77376 Alpha virt. eigenvalues -- 2.79215 2.82403 2.87152 2.89474 2.91055 Alpha virt. eigenvalues -- 2.99937 3.15504 4.00184 4.17089 4.18069 Alpha virt. eigenvalues -- 4.26534 4.28108 4.41294 4.42724 4.55461 Alpha virt. eigenvalues -- 4.56525 4.70922 5.02794 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.658211 -0.053433 -0.053447 0.349075 0.005705 0.005702 2 C -0.053433 4.900081 0.326231 0.002771 0.374662 -0.034534 3 C -0.053447 0.326231 4.900124 0.002781 -0.034527 0.374661 4 H 0.349075 0.002771 0.002781 0.679844 -0.000560 -0.000559 5 H 0.005705 0.374662 -0.034527 -0.000560 0.609503 -0.005289 6 H 0.005702 -0.034534 0.374661 -0.000559 -0.005289 0.609523 7 H 0.371260 0.002462 0.002455 -0.063084 0.000261 0.000262 8 O 0.254175 -0.030724 0.218215 -0.051645 0.002504 -0.044570 9 O 0.254192 0.218222 -0.030732 -0.051640 -0.044569 0.002503 10 C -0.000137 -0.016940 -0.036493 -0.000098 0.001195 0.001996 11 C -0.000137 -0.036501 -0.016944 -0.000098 0.002000 0.001196 12 C 0.001023 0.345187 -0.046014 0.002342 -0.057515 0.003109 13 C 0.000684 -0.025189 -0.024061 -0.000787 0.005603 0.000042 14 C 0.000681 -0.024056 -0.025198 -0.000785 0.000042 0.005603 15 C 0.001032 -0.046012 0.345172 0.002340 0.003108 -0.057508 16 H 0.000001 -0.000003 0.002537 0.000000 0.000005 0.000254 17 H 0.000001 0.002536 -0.000003 0.000000 0.000255 0.000006 18 H -0.000358 -0.035514 0.005100 0.000069 -0.004848 -0.000131 19 H -0.000765 -0.010150 0.002718 0.000068 0.000249 -0.000033 20 H -0.000765 0.002717 -0.010153 0.000067 -0.000033 0.000249 21 H -0.000357 0.005099 -0.035510 0.000069 -0.000131 -0.004852 22 H 0.000021 0.000185 0.004409 -0.000010 0.000008 -0.000132 23 H 0.000021 0.004408 0.000185 -0.000009 -0.000132 0.000008 7 8 9 10 11 12 1 C 0.371260 0.254175 0.254192 -0.000137 -0.000137 0.001023 2 C 0.002462 -0.030724 0.218222 -0.016940 -0.036501 0.345187 3 C 0.002455 0.218215 -0.030732 -0.036493 -0.016944 -0.046014 4 H -0.063084 -0.051645 -0.051640 -0.000098 -0.000098 0.002342 5 H 0.000261 0.002504 -0.044569 0.001195 0.002000 -0.057515 6 H 0.000262 -0.044570 0.002503 0.001996 0.001196 0.003109 7 H 0.609282 -0.035244 -0.035246 0.000015 0.000015 -0.000407 8 O -0.035244 8.287755 -0.044876 0.002646 0.000864 -0.001110 9 O -0.035246 -0.044876 8.287711 0.000863 0.002648 -0.046956 10 C 0.000015 0.002646 0.000863 4.983411 0.652896 -0.049667 11 C 0.000015 0.000864 0.002648 0.652896 4.983475 0.343459 12 C -0.000407 -0.001110 -0.046956 -0.049667 0.343459 5.067559 13 C 0.000134 0.000978 -0.002282 -0.033974 -0.027088 0.345142 14 C 0.000133 -0.002289 0.000972 -0.027100 -0.033966 -0.040091 15 C -0.000407 -0.046963 -0.001099 0.343524 -0.049680 0.008950 16 H 0.000000 -0.000059 0.000003 0.367415 -0.047118 0.005338 17 H 0.000000 0.000003 -0.000059 -0.047116 0.367414 -0.044102 18 H -0.000002 -0.000069 0.000887 0.006463 -0.033948 0.369568 19 H 0.000135 -0.000428 0.010534 0.000929 0.005198 -0.033089 20 H 0.000134 0.010546 -0.000425 0.005198 0.000929 0.001453 21 H -0.000002 0.000886 -0.000069 -0.033951 0.006463 -0.000026 22 H -0.000001 0.000198 -0.000017 -0.004640 0.002048 0.001701 23 H -0.000001 -0.000017 0.000197 0.002048 -0.004645 -0.030240 13 14 15 16 17 18 1 C 0.000684 0.000681 0.001032 0.000001 0.000001 -0.000358 2 C -0.025189 -0.024056 -0.046012 -0.000003 0.002536 -0.035514 3 C -0.024061 -0.025198 0.345172 0.002537 -0.000003 0.005100 4 H -0.000787 -0.000785 0.002340 0.000000 0.000000 0.000069 5 H 0.005603 0.000042 0.003108 0.000005 0.000255 -0.004848 6 H 0.000042 0.005603 -0.057508 0.000254 0.000006 -0.000131 7 H 0.000134 0.000133 -0.000407 0.000000 0.000000 -0.000002 8 O 0.000978 -0.002289 -0.046963 -0.000059 0.000003 -0.000069 9 O -0.002282 0.000972 -0.001099 0.000003 -0.000059 0.000887 10 C -0.033974 -0.027100 0.343524 0.367415 -0.047116 0.006463 11 C -0.027088 -0.033966 -0.049680 -0.047118 0.367414 -0.033948 12 C 0.345142 -0.040091 0.008950 0.005338 -0.044102 0.369568 13 C 5.091139 0.356220 -0.040095 -0.000184 0.003724 -0.040289 14 C 0.356220 5.091123 0.345148 0.003723 -0.000184 0.005112 15 C -0.040095 0.345148 5.067510 -0.044103 0.005338 -0.000026 16 H -0.000184 0.003723 -0.044103 0.592939 -0.006089 -0.000115 17 H 0.003724 -0.000184 0.005338 -0.006089 0.592938 -0.006158 18 H -0.040289 0.005112 -0.000026 -0.000115 -0.006158 0.608567 19 H 0.360365 -0.033941 0.001452 0.000021 -0.000203 -0.001172 20 H -0.033929 0.360366 -0.033079 -0.000203 0.000021 -0.000134 21 H 0.005112 -0.040286 0.369567 -0.006158 -0.000115 0.000001 22 H -0.031258 0.368167 -0.030251 0.000531 -0.000009 -0.000147 23 H 0.368173 -0.031258 0.001703 -0.000009 0.000531 -0.002443 19 20 21 22 23 1 C -0.000765 -0.000765 -0.000357 0.000021 0.000021 2 C -0.010150 0.002717 0.005099 0.000185 0.004408 3 C 0.002718 -0.010153 -0.035510 0.004409 0.000185 4 H 0.000068 0.000067 0.000069 -0.000010 -0.000009 5 H 0.000249 -0.000033 -0.000131 0.000008 -0.000132 6 H -0.000033 0.000249 -0.004852 -0.000132 0.000008 7 H 0.000135 0.000134 -0.000002 -0.000001 -0.000001 8 O -0.000428 0.010546 0.000886 0.000198 -0.000017 9 O 0.010534 -0.000425 -0.000069 -0.000017 0.000197 10 C 0.000929 0.005198 -0.033951 -0.004640 0.002048 11 C 0.005198 0.000929 0.006463 0.002048 -0.004645 12 C -0.033089 0.001453 -0.000026 0.001701 -0.030240 13 C 0.360365 -0.033929 0.005112 -0.031258 0.368173 14 C -0.033941 0.360366 -0.040286 0.368167 -0.031258 15 C 0.001452 -0.033079 0.369567 -0.030251 0.001703 16 H 0.000021 -0.000203 -0.006158 0.000531 -0.000009 17 H -0.000203 0.000021 -0.000115 -0.000009 0.000531 18 H -0.001172 -0.000134 0.000001 -0.000147 -0.002443 19 H 0.591969 -0.010767 -0.000134 0.004329 -0.035532 20 H -0.010767 0.591918 -0.001174 -0.035530 0.004328 21 H -0.000134 -0.001174 0.608574 -0.002441 -0.000147 22 H 0.004329 -0.035530 -0.002441 0.593974 -0.011386 23 H -0.035532 0.004328 -0.000147 -0.011386 0.593957 Mulliken charges: 1 1 C 0.207617 2 C 0.128497 3 C 0.128495 4 H 0.129849 5 H 0.142503 6 H 0.142495 7 H 0.147847 8 O -0.520777 9 O -0.520759 10 C -0.118482 11 C -0.118481 12 C -0.145615 13 C -0.278177 14 C -0.278137 15 C -0.145621 16 H 0.131274 17 H 0.131274 18 H 0.129589 19 H 0.148247 20 H 0.148265 21 H 0.129585 22 H 0.140252 23 H 0.140261 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.485312 2 C 0.271000 3 C 0.270990 8 O -0.520777 9 O -0.520759 10 C 0.012792 11 C 0.012793 12 C -0.016026 13 C 0.010331 14 C 0.010381 15 C -0.016036 Electronic spatial extent (au): = 1326.6226 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3245 Y= 0.0002 Z= 0.0701 Tot= 1.3264 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.4382 YY= -66.7591 ZZ= -63.3269 XY= -0.0014 XZ= 1.9122 YZ= 0.0007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4032 YY= -1.9177 ZZ= 1.5145 XY= -0.0014 XZ= 1.9122 YZ= 0.0007 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 19.5336 YYY= 0.0060 ZZZ= -2.5066 XYY= -9.6008 XXY= -0.0052 XXZ= 1.4733 XZZ= 6.6377 YZZ= -0.0022 YYZ= -2.7109 XYZ= -0.0036 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -849.6393 YYYY= -451.2475 ZZZZ= -382.9041 XXXY= -0.0158 XXXZ= 14.8436 YYYX= -0.0065 YYYZ= 0.0020 ZZZX= -8.2176 ZZZY= 0.0061 XXYY= -234.5898 XXZZ= -209.3839 YYZZ= -136.5582 XXYZ= 0.0036 YYXZ= 4.0857 ZZXY= 0.0050 N-N= 6.748859267839D+02 E-N=-2.514942492696D+03 KE= 4.958027475074D+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 -0.018947375 0.000005220 -0.022440809 2 6 0.012687571 0.007708481 0.002907752 3 6 0.012683697 -0.007709596 0.002901345 4 1 0.007407374 -0.000002850 -0.000065052 5 1 -0.006984936 -0.006314702 0.006041902 6 1 -0.006985107 0.006309808 0.006038367 7 1 -0.001011879 -0.000000522 0.009696937 8 8 0.003112135 0.013469653 0.003930252 9 8 0.003113287 -0.013472832 0.003935614 10 6 0.004454240 0.001295209 0.002746608 11 6 0.004453301 -0.001300693 0.002748742 12 6 -0.002518089 0.001727972 -0.004923685 13 6 0.003432791 0.007533820 0.007598287 14 6 0.003434732 -0.007546848 0.007592404 15 6 -0.002514295 -0.001723216 -0.004918083 16 1 -0.006899836 0.000402238 -0.003641625 17 1 -0.006899948 -0.000395864 -0.003644505 18 1 0.000258313 -0.008639973 -0.001039099 19 1 -0.005279456 -0.001223430 -0.003048743 20 1 -0.005278762 0.001234244 -0.003050250 21 1 0.000260857 0.008640399 -0.001026258 22 1 0.004010426 0.000748654 -0.004169953 23 1 0.004010960 -0.000745171 -0.004170147 ------------------------------------------------------------------- Cartesian Forces: Max 0.022440809 RMS 0.006517023 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012846123 RMS 0.003021746 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 --- 0.00362 0.00608 0.01171 0.01236 0.01616 Eigenvalues --- 0.01886 0.01899 0.02727 0.03112 0.03627 Eigenvalues --- 0.03944 0.04340 0.04372 0.04909 0.04955 Eigenvalues --- 0.05162 0.05221 0.05498 0.06853 0.07139 Eigenvalues --- 0.07700 0.07744 0.07849 0.07849 0.08415 Eigenvalues --- 0.08422 0.08740 0.09523 0.10095 0.10413 Eigenvalues --- 0.11553 0.12003 0.12054 0.15987 0.15998 Eigenvalues --- 0.16285 0.18942 0.20825 0.23769 0.24150 Eigenvalues --- 0.25459 0.25791 0.27150 0.27720 0.27810 Eigenvalues --- 0.29937 0.32906 0.32907 0.32929 0.32929 Eigenvalues --- 0.33145 0.33146 0.33299 0.33299 0.33705 Eigenvalues --- 0.33789 0.36215 0.36215 0.36249 0.36300 Eigenvalues --- 0.39180 0.39455 0.50953 RFO step: Lambda=-7.74569240D-03 EMin= 3.62379682D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02182703 RMS(Int)= 0.00057707 Iteration 2 RMS(Cart)= 0.00050996 RMS(Int)= 0.00028527 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00028527 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07688 -0.00108 0.00000 -0.00313 -0.00313 2.07375 R2 2.07831 -0.00390 0.00000 -0.01131 -0.01131 2.06699 R3 2.71812 -0.01285 0.00000 -0.03283 -0.03268 2.68543 R4 2.71810 -0.01284 0.00000 -0.03282 -0.03268 2.68542 R5 2.94219 -0.00486 0.00000 -0.01570 -0.01554 2.92665 R6 2.09176 -0.00843 0.00000 -0.02502 -0.02502 2.06674 R7 2.72795 -0.00488 0.00000 -0.01184 -0.01189 2.71606 R8 2.93622 -0.00206 0.00000 -0.00744 -0.00733 2.92890 R9 2.09175 -0.00843 0.00000 -0.02500 -0.02500 2.06675 R10 2.72799 -0.00489 0.00000 -0.01186 -0.01191 2.71608 R11 2.93622 -0.00205 0.00000 -0.00743 -0.00732 2.92890 R12 2.53605 -0.00446 0.00000 -0.01030 -0.01040 2.52565 R13 2.86812 0.00120 0.00000 0.00186 0.00182 2.86995 R14 2.03746 0.00606 0.00000 0.01637 0.01637 2.05384 R15 2.86812 0.00120 0.00000 0.00187 0.00183 2.86995 R16 2.03746 0.00606 0.00000 0.01638 0.01638 2.05384 R17 2.93029 -0.00023 0.00000 0.00109 0.00101 2.93130 R18 2.09216 -0.00863 0.00000 -0.02563 -0.02563 2.06653 R19 2.91781 0.00356 0.00000 0.01773 0.01750 2.93530 R20 2.08797 -0.00613 0.00000 -0.01807 -0.01807 2.06990 R21 2.08530 -0.00556 0.00000 -0.01632 -0.01632 2.06898 R22 2.93028 -0.00023 0.00000 0.00111 0.00103 2.93131 R23 2.08797 -0.00613 0.00000 -0.01807 -0.01807 2.06990 R24 2.08530 -0.00556 0.00000 -0.01632 -0.01632 2.06897 R25 2.09216 -0.00863 0.00000 -0.02563 -0.02563 2.06653 A1 2.01607 -0.00809 0.00000 -0.07564 -0.07556 1.94051 A2 1.90923 0.00117 0.00000 0.01036 0.01024 1.91947 A3 1.90928 0.00117 0.00000 0.01039 0.01027 1.91955 A4 1.87395 0.00171 0.00000 0.02281 0.02216 1.89611 A5 1.87392 0.00171 0.00000 0.02280 0.02215 1.89607 A6 1.87635 0.00305 0.00000 0.01506 0.01484 1.89119 A7 1.99113 -0.00112 0.00000 -0.03086 -0.03193 1.95920 A8 1.83828 -0.00159 0.00000 -0.00129 -0.00143 1.83685 A9 1.91473 0.00032 0.00000 -0.00337 -0.00352 1.91121 A10 1.81610 0.00239 0.00000 0.04439 0.04502 1.86112 A11 1.95065 -0.00279 0.00000 -0.03567 -0.03706 1.91358 A12 1.94817 0.00315 0.00000 0.03339 0.03332 1.98149 A13 1.99112 -0.00112 0.00000 -0.03084 -0.03191 1.95921 A14 1.83827 -0.00159 0.00000 -0.00128 -0.00142 1.83686 A15 1.91476 0.00032 0.00000 -0.00339 -0.00353 1.91123 A16 1.81615 0.00238 0.00000 0.04435 0.04499 1.86114 A17 1.95067 -0.00278 0.00000 -0.03560 -0.03700 1.91367 A18 1.94809 0.00315 0.00000 0.03335 0.03327 1.98136 A19 1.91400 0.00004 0.00000 -0.00706 -0.00685 1.90716 A20 1.91397 0.00003 0.00000 -0.00705 -0.00684 1.90713 A21 1.99987 -0.00020 0.00000 -0.00588 -0.00594 1.99392 A22 2.20322 -0.00491 0.00000 -0.02698 -0.02696 2.17627 A23 2.07999 0.00512 0.00000 0.03293 0.03296 2.11295 A24 1.99985 -0.00020 0.00000 -0.00588 -0.00594 1.99391 A25 2.20323 -0.00491 0.00000 -0.02699 -0.02696 2.17627 A26 2.08000 0.00512 0.00000 0.03293 0.03296 2.11296 A27 1.84468 0.00103 0.00000 0.01683 0.01685 1.86153 A28 1.90592 -0.00115 0.00000 -0.00845 -0.00850 1.89742 A29 1.92827 -0.00019 0.00000 -0.01037 -0.01040 1.91787 A30 1.87567 0.00148 0.00000 0.01221 0.01225 1.88792 A31 1.97470 -0.00101 0.00000 -0.01265 -0.01261 1.96209 A32 1.93133 -0.00010 0.00000 0.00331 0.00319 1.93452 A33 1.91991 -0.00143 0.00000 -0.01052 -0.01054 1.90938 A34 1.90599 0.00012 0.00000 -0.00076 -0.00069 1.90530 A35 1.91215 -0.00082 0.00000 -0.01311 -0.01307 1.89908 A36 1.93519 0.00124 0.00000 0.01248 0.01238 1.94756 A37 1.92973 0.00115 0.00000 0.01009 0.01002 1.93974 A38 1.85983 -0.00023 0.00000 0.00188 0.00174 1.86158 A39 1.91987 -0.00143 0.00000 -0.01050 -0.01052 1.90935 A40 1.93519 0.00124 0.00000 0.01247 0.01237 1.94756 A41 1.92974 0.00114 0.00000 0.01006 0.00999 1.93973 A42 1.90598 0.00012 0.00000 -0.00073 -0.00066 1.90532 A43 1.91217 -0.00082 0.00000 -0.01314 -0.01310 1.89906 A44 1.85986 -0.00023 0.00000 0.00190 0.00177 1.86163 A45 1.84481 0.00103 0.00000 0.01678 0.01680 1.86161 A46 1.90583 -0.00115 0.00000 -0.00842 -0.00846 1.89737 A47 1.92828 -0.00019 0.00000 -0.01036 -0.01039 1.91789 A48 1.87563 0.00148 0.00000 0.01222 0.01226 1.88789 A49 1.97468 -0.00101 0.00000 -0.01265 -0.01261 1.96206 A50 1.93134 -0.00010 0.00000 0.00331 0.00319 1.93453 D1 1.79559 0.00326 0.00000 0.02049 0.02060 1.81619 D2 -2.28758 -0.00488 0.00000 -0.05150 -0.05192 -2.33950 D3 -0.27603 -0.00053 0.00000 -0.00630 -0.00648 -0.28251 D4 -1.79523 -0.00326 0.00000 -0.02054 -0.02065 -1.81588 D5 2.28793 0.00488 0.00000 0.05144 0.05186 2.33979 D6 0.27636 0.00053 0.00000 0.00623 0.00641 0.28277 D7 0.00043 0.00000 0.00000 -0.00008 -0.00008 0.00035 D8 1.98095 0.00135 0.00000 0.03722 0.03704 2.01799 D9 -2.20332 0.00433 0.00000 0.07422 0.07390 -2.12942 D10 -1.98004 -0.00135 0.00000 -0.03740 -0.03722 -2.01726 D11 0.00048 0.00000 0.00000 -0.00010 -0.00010 0.00038 D12 2.09940 0.00298 0.00000 0.03690 0.03675 2.13616 D13 2.20414 -0.00434 0.00000 -0.07446 -0.07414 2.13000 D14 -2.09853 -0.00299 0.00000 -0.03717 -0.03702 -2.13555 D15 0.00039 0.00000 0.00000 -0.00016 -0.00016 0.00023 D16 -0.16837 0.00011 0.00000 -0.00186 -0.00194 -0.17031 D17 -2.26828 0.00098 0.00000 0.01302 0.01384 -2.25444 D18 1.90847 0.00121 0.00000 0.01110 0.01114 1.91961 D19 -0.97709 0.00059 0.00000 0.00148 0.00135 -0.97575 D20 1.03598 0.00228 0.00000 0.02036 0.02027 1.05625 D21 -3.11917 0.00128 0.00000 0.01226 0.01219 -3.10699 D22 1.24940 -0.00275 0.00000 -0.06887 -0.06840 1.18100 D23 -3.02071 -0.00106 0.00000 -0.04999 -0.04947 -3.07019 D24 -0.89268 -0.00206 0.00000 -0.05809 -0.05756 -0.95024 D25 -3.00791 0.00047 0.00000 -0.01474 -0.01491 -3.02283 D26 -0.99484 0.00217 0.00000 0.00414 0.00401 -0.99083 D27 1.13319 0.00116 0.00000 -0.00396 -0.00407 1.12912 D28 0.16757 -0.00011 0.00000 0.00203 0.00211 0.16968 D29 2.26749 -0.00098 0.00000 -0.01284 -0.01366 2.25383 D30 -1.90925 -0.00120 0.00000 -0.01089 -0.01092 -1.92017 D31 0.97653 -0.00058 0.00000 -0.00126 -0.00112 0.97541 D32 -1.03652 -0.00228 0.00000 -0.02013 -0.02004 -1.05656 D33 3.11866 -0.00128 0.00000 -0.01206 -0.01199 3.10668 D34 -1.24999 0.00275 0.00000 0.06904 0.06857 -1.18141 D35 3.02015 0.00106 0.00000 0.05017 0.04965 3.06980 D36 0.89215 0.00206 0.00000 0.05824 0.05771 0.94986 D37 3.00730 -0.00046 0.00000 0.01494 0.01511 3.02242 D38 0.99425 -0.00216 0.00000 -0.00394 -0.00381 0.99044 D39 -1.13375 -0.00116 0.00000 0.00414 0.00425 -1.12950 D40 0.00010 0.00000 0.00000 -0.00006 -0.00006 0.00005 D41 -3.12564 -0.00087 0.00000 -0.00540 -0.00520 -3.13084 D42 3.12575 0.00087 0.00000 0.00533 0.00512 3.13088 D43 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 D44 -1.03126 0.00100 0.00000 0.00403 0.00380 -1.02747 D45 1.00237 0.00088 0.00000 0.00836 0.00845 1.01082 D46 3.13965 0.00114 0.00000 0.01302 0.01291 -3.13063 D47 2.12506 0.00029 0.00000 -0.00039 -0.00060 2.12445 D48 -2.12449 0.00017 0.00000 0.00395 0.00405 -2.12045 D49 0.01278 0.00043 0.00000 0.00861 0.00851 0.02129 D50 1.03125 -0.00100 0.00000 -0.00400 -0.00377 1.02748 D51 -1.00244 -0.00087 0.00000 -0.00831 -0.00840 -1.01084 D52 -3.13973 -0.00114 0.00000 -0.01297 -0.01286 3.13059 D53 -2.12498 -0.00029 0.00000 0.00038 0.00059 -2.12439 D54 2.12452 -0.00016 0.00000 -0.00394 -0.00404 2.12048 D55 -0.01278 -0.00043 0.00000 -0.00860 -0.00850 -0.02128 D56 -1.03949 -0.00122 0.00000 -0.01591 -0.01581 -1.05530 D57 1.08804 -0.00051 0.00000 -0.00762 -0.00763 1.08040 D58 3.11896 -0.00119 0.00000 -0.01320 -0.01324 3.10572 D59 0.95358 0.00018 0.00000 0.00596 0.00609 0.95968 D60 3.08111 0.00089 0.00000 0.01424 0.01427 3.09538 D61 -1.17115 0.00021 0.00000 0.00867 0.00866 -1.16249 D62 3.11750 -0.00016 0.00000 0.00048 0.00064 3.11815 D63 -1.03815 0.00055 0.00000 0.00877 0.00882 -1.02934 D64 0.99277 -0.00013 0.00000 0.00319 0.00321 0.99598 D65 0.00020 0.00000 0.00000 -0.00008 -0.00008 0.00011 D66 2.11024 0.00001 0.00000 0.00018 0.00010 2.11034 D67 -2.11404 0.00123 0.00000 0.01671 0.01675 -2.09729 D68 -2.10988 -0.00001 0.00000 -0.00031 -0.00023 -2.11011 D69 0.00016 0.00000 0.00000 -0.00004 -0.00004 0.00012 D70 2.05907 0.00121 0.00000 0.01649 0.01661 2.07568 D71 2.11443 -0.00123 0.00000 -0.01683 -0.01687 2.09756 D72 -2.05872 -0.00121 0.00000 -0.01657 -0.01668 -2.07540 D73 0.00020 0.00000 0.00000 -0.00003 -0.00003 0.00016 D74 1.03931 0.00122 0.00000 0.01598 0.01588 1.05519 D75 -0.95385 -0.00018 0.00000 -0.00585 -0.00599 -0.95983 D76 -3.11772 0.00016 0.00000 -0.00037 -0.00053 -3.11826 D77 -1.08818 0.00051 0.00000 0.00768 0.00769 -1.08050 D78 -3.08134 -0.00089 0.00000 -0.01415 -0.01418 -3.09552 D79 1.03797 -0.00055 0.00000 -0.00868 -0.00873 1.02924 D80 -3.11914 0.00118 0.00000 0.01323 0.01327 -3.10587 D81 1.17089 -0.00021 0.00000 -0.00861 -0.00860 1.16229 D82 -0.99299 0.00013 0.00000 -0.00313 -0.00315 -0.99614 Item Value Threshold Converged? Maximum Force 0.012846 0.000450 NO RMS Force 0.003022 0.000300 NO Maximum Displacement 0.102014 0.001800 NO RMS Displacement 0.021902 0.001200 NO Predicted change in Energy=-4.165654D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.475984 -0.950517 -0.019405 2 6 0 -3.351085 -0.175570 -1.166924 3 6 0 -3.351198 -1.724285 -1.167608 4 1 0 -1.584271 -0.950801 1.072622 5 1 0 -3.352178 0.239064 -2.178952 6 1 0 -3.351993 -2.138033 -2.180003 7 1 0 -0.422065 -0.950596 -0.312085 8 8 0 -2.100208 -2.102553 -0.569496 9 8 0 -2.099820 0.201979 -0.568957 10 6 0 -5.807494 -1.617908 -1.050021 11 6 0 -5.807329 -0.281390 -1.049256 12 6 0 -4.588889 0.341663 -0.390701 13 6 0 -4.511641 -0.174364 1.070088 14 6 0 -4.511958 -1.727659 1.069246 15 6 0 -4.589248 -2.242037 -0.392128 16 1 0 -6.598319 -2.236147 -1.466680 17 1 0 -6.597995 0.337524 -1.465213 18 1 0 -4.614052 1.434631 -0.416388 19 1 0 -3.611232 0.228190 1.546525 20 1 0 -3.611767 -2.131087 1.545354 21 1 0 -4.614740 -3.334969 -0.419048 22 1 0 -5.366564 -2.122615 1.628141 23 1 0 -5.365993 0.220350 1.629545 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.330954 0.000000 3 C 2.330990 1.548715 0.000000 4 H 1.097383 2.956042 2.956170 0.000000 5 H 3.098201 1.093674 2.208519 3.887674 0.000000 6 H 3.098029 2.208527 1.093678 3.887664 2.377098 7 H 1.093804 3.148107 3.148069 1.807798 3.672335 8 O 1.421070 2.373790 1.437289 2.071057 3.104988 9 O 1.421064 1.437280 2.373778 2.071104 2.040063 10 C 4.502173 2.850957 2.461409 4.773496 3.278935 11 C 4.502096 2.461337 2.851058 4.773332 2.752245 12 C 3.390835 1.549906 2.530534 3.583226 2.176654 13 C 3.317321 2.520142 2.959082 3.028591 3.474412 14 C 3.317566 2.959234 2.520097 3.029005 3.970376 15 C 3.391070 2.530542 1.549905 3.583668 3.298325 16 H 5.475926 3.857507 3.300794 5.765488 4.143843 17 H 5.475802 3.300707 3.857631 5.765225 3.324823 18 H 3.961565 2.179711 3.483947 4.133644 2.475549 19 H 2.898408 2.755632 3.353550 2.392316 3.734489 20 H 2.898928 3.353872 2.755639 2.393176 4.422155 21 H 3.961958 3.483955 2.179721 4.134378 4.179119 22 H 4.384613 3.957971 3.469377 3.998437 4.912152 23 H 4.384305 3.469416 3.957912 3.997897 4.308184 6 7 8 9 10 6 H 0.000000 7 H 3.672003 0.000000 8 O 2.040088 2.051689 0.000000 9 O 3.104684 2.051651 2.304531 0.000000 10 C 2.752613 5.476560 3.769583 4.158156 0.000000 11 C 3.279389 5.476525 4.158071 3.769610 1.336519 12 C 3.298546 4.363317 3.492806 2.499350 2.399921 13 C 3.970374 4.386066 3.495878 2.940236 2.873659 14 C 3.474413 4.386243 2.939823 3.496516 2.486313 15 C 2.176721 4.363444 2.499247 3.493098 1.518711 16 H 3.325220 6.413412 4.588659 5.194888 1.086843 17 H 4.144374 6.413351 5.194841 4.588598 2.149649 18 H 4.179362 4.824205 4.342180 2.804296 3.338232 19 H 4.421903 3.874888 3.491862 2.600062 3.869586 20 H 3.734410 3.875285 2.599657 3.492777 3.438102 21 H 2.475510 4.824438 2.804346 4.342499 2.183824 22 H 4.308213 5.439318 3.936889 4.571936 2.760742 23 H 4.912313 5.439069 4.571325 3.937212 3.279358 11 12 13 14 15 11 C 0.000000 12 C 1.518712 0.000000 13 C 2.486338 1.551179 0.000000 14 C 2.873627 2.533665 1.553296 0.000000 15 C 2.399933 2.583701 2.533648 1.551184 0.000000 16 H 2.149648 3.441024 3.878191 3.323009 2.278391 17 H 1.086843 2.278399 3.323049 3.878146 3.441034 18 H 2.183840 1.093560 2.192935 3.495370 3.676832 19 H 3.438109 2.172909 1.095344 2.205549 3.288908 20 H 3.869609 3.289007 2.205542 1.095343 2.172928 21 H 3.338229 3.676832 3.495365 2.192949 1.093560 22 H 3.279152 3.279203 2.199545 1.094854 2.167941 23 H 2.760886 2.167949 1.094855 2.199557 3.279306 16 17 18 19 20 16 H 0.000000 17 H 2.573671 0.000000 18 H 4.302911 2.497941 0.000000 19 H 4.906633 4.243027 2.512802 0.000000 20 H 4.242981 4.906640 4.191342 2.359277 0.000000 21 H 2.497905 4.302902 4.769601 4.191253 2.512800 22 H 3.332871 4.139752 4.171375 2.934985 1.756770 23 H 4.140002 3.333029 2.495142 1.756741 2.934902 21 22 23 21 H 0.000000 22 H 2.495200 0.000000 23 H 4.171499 2.342965 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 2.317607 -0.000103 0.293156 2 6 0 0.424139 0.774557 -0.823995 3 6 0 0.424080 -0.774158 -0.824389 4 1 0 2.227017 -0.000188 1.386793 5 1 0 0.406642 1.189003 -1.835949 6 1 0 0.406910 -1.188095 -1.836562 7 1 0 3.366649 -0.000196 -0.016550 8 8 0 1.684607 -1.152266 -0.246542 9 8 0 1.684907 1.152266 -0.246437 10 6 0 -2.029995 -0.667856 -0.667065 11 6 0 -2.029873 0.668663 -0.666550 12 6 0 -0.800955 1.291886 -0.027927 13 6 0 -0.700044 0.776134 1.431516 14 6 0 -0.700308 -0.777161 1.430967 15 6 0 -0.801229 -1.291814 -0.028868 16 1 0 -2.827436 -1.286203 -1.070750 17 1 0 -2.827197 1.287469 -1.069766 18 1 0 -0.826578 2.384849 -0.053405 19 1 0 0.207945 1.178812 1.893237 20 1 0 0.207491 -1.180465 1.892512 21 1 0 -0.827108 -2.384752 -0.055169 22 1 0 -1.545736 -1.172046 2.003700 23 1 0 -1.545241 1.170919 2.004660 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0155391 1.1749392 1.0751517 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 675.8784662713 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= 7.23D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\vrt114\University\Year 3\Transition metal comp labs\exercise2_exo_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000067 -0.000822 -0.000022 Ang= 0.09 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=164757679. 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) = -500.584479532 A.U. after 11 cycles NFock= 11 Conv=0.48D-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 -0.008711168 0.000001577 -0.007588310 2 6 0.004545091 0.002882551 0.001780771 3 6 0.004546224 -0.002887337 0.001784578 4 1 0.001903598 0.000001012 0.002400657 5 1 -0.000529408 -0.000407780 -0.000586100 6 1 -0.000534734 0.000408735 -0.000584911 7 1 0.002119438 -0.000001170 0.001952822 8 8 -0.002115748 0.004987323 -0.000173313 9 8 -0.002123199 -0.004986711 -0.000165429 10 6 0.002327888 -0.003944325 0.000584673 11 6 0.002328803 0.003943386 0.000592354 12 6 -0.000886057 0.000326103 -0.001143629 13 6 -0.000524357 0.000846342 0.001523595 14 6 -0.000525619 -0.000846230 0.001520783 15 6 -0.000886734 -0.000323134 -0.001143218 16 1 -0.000598456 0.000880152 -0.000143854 17 1 -0.000598283 -0.000879628 -0.000145158 18 1 0.000143862 0.000331980 0.000197381 19 1 0.000090309 -0.000408758 -0.000554771 20 1 0.000089568 0.000409261 -0.000555467 21 1 0.000145183 -0.000331850 0.000199159 22 1 -0.000102345 0.000534063 0.000124486 23 1 -0.000103855 -0.000535563 0.000122902 ------------------------------------------------------------------- Cartesian Forces: Max 0.008711168 RMS 0.002199310 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005170766 RMS 0.000933247 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= -4.30D-03 DEPred=-4.17D-03 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 2.86D-01 DXNew= 5.0454D-01 8.5811D-01 Trust test= 1.03D+00 RLast= 2.86D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00365 0.00615 0.01137 0.01237 0.01606 Eigenvalues --- 0.01844 0.01947 0.02867 0.03133 0.03600 Eigenvalues --- 0.04167 0.04407 0.04474 0.04916 0.04947 Eigenvalues --- 0.05165 0.05189 0.05475 0.06577 0.06940 Eigenvalues --- 0.07475 0.07645 0.07766 0.07811 0.08227 Eigenvalues --- 0.08403 0.08804 0.09128 0.10021 0.10281 Eigenvalues --- 0.11772 0.12075 0.12173 0.15547 0.15994 Eigenvalues --- 0.16304 0.19037 0.20823 0.23764 0.24185 Eigenvalues --- 0.25281 0.25780 0.27159 0.27772 0.27797 Eigenvalues --- 0.29958 0.32070 0.32907 0.32918 0.32929 Eigenvalues --- 0.33102 0.33145 0.33259 0.33299 0.33722 Eigenvalues --- 0.34337 0.35055 0.36215 0.36223 0.36272 Eigenvalues --- 0.39446 0.39505 0.51683 RFO step: Lambda=-5.80450001D-04 EMin= 3.65387153D-03 Quartic linear search produced a step of 0.11116. Iteration 1 RMS(Cart)= 0.00846985 RMS(Int)= 0.00009925 Iteration 2 RMS(Cart)= 0.00008455 RMS(Int)= 0.00004141 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004141 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07375 0.00220 -0.00035 0.00735 0.00700 2.08075 R2 2.06699 0.00152 -0.00126 0.00544 0.00418 2.07117 R3 2.68543 -0.00403 -0.00363 -0.01137 -0.01496 2.67048 R4 2.68542 -0.00403 -0.00363 -0.01137 -0.01496 2.67047 R5 2.92665 0.00080 -0.00173 0.00682 0.00508 2.93173 R6 2.06674 0.00039 -0.00278 0.00227 -0.00051 2.06624 R7 2.71606 -0.00517 -0.00132 -0.01377 -0.01510 2.70096 R8 2.92890 0.00006 -0.00081 0.00069 -0.00011 2.92879 R9 2.06675 0.00039 -0.00278 0.00227 -0.00051 2.06624 R10 2.71608 -0.00517 -0.00132 -0.01377 -0.01511 2.70098 R11 2.92890 0.00006 -0.00081 0.00068 -0.00011 2.92878 R12 2.52565 0.00264 -0.00116 0.00571 0.00455 2.53021 R13 2.86995 -0.00176 0.00020 -0.00631 -0.00611 2.86384 R14 2.05384 -0.00001 0.00182 -0.00066 0.00116 2.05500 R15 2.86995 -0.00176 0.00020 -0.00631 -0.00611 2.86384 R16 2.05384 -0.00001 0.00182 -0.00066 0.00116 2.05500 R17 2.93130 0.00123 0.00011 0.00467 0.00476 2.93607 R18 2.06653 0.00032 -0.00285 0.00208 -0.00077 2.06576 R19 2.93530 0.00060 0.00194 0.00093 0.00283 2.93814 R20 2.06990 -0.00032 -0.00201 -0.00037 -0.00237 2.06753 R21 2.06898 -0.00005 -0.00181 0.00046 -0.00135 2.06763 R22 2.93131 0.00123 0.00011 0.00467 0.00477 2.93608 R23 2.06990 -0.00032 -0.00201 -0.00037 -0.00238 2.06752 R24 2.06897 -0.00005 -0.00181 0.00046 -0.00135 2.06762 R25 2.06653 0.00032 -0.00285 0.00208 -0.00077 2.06576 A1 1.94051 -0.00225 -0.00840 -0.02182 -0.03019 1.91032 A2 1.91947 0.00035 0.00114 0.00540 0.00649 1.92596 A3 1.91955 0.00035 0.00114 0.00537 0.00647 1.92601 A4 1.89611 0.00024 0.00246 0.00412 0.00645 1.90256 A5 1.89607 0.00025 0.00246 0.00412 0.00645 1.90252 A6 1.89119 0.00115 0.00165 0.00336 0.00492 1.89611 A7 1.95920 -0.00015 -0.00355 -0.00281 -0.00646 1.95274 A8 1.83685 -0.00054 -0.00016 -0.00243 -0.00263 1.83422 A9 1.91121 0.00021 -0.00039 0.00165 0.00124 1.91246 A10 1.86112 0.00054 0.00500 0.00563 0.01071 1.87183 A11 1.91358 0.00000 -0.00412 0.00246 -0.00183 1.91175 A12 1.98149 -0.00008 0.00370 -0.00481 -0.00110 1.98039 A13 1.95921 -0.00015 -0.00355 -0.00282 -0.00647 1.95274 A14 1.83686 -0.00054 -0.00016 -0.00243 -0.00263 1.83423 A15 1.91123 0.00021 -0.00039 0.00164 0.00123 1.91246 A16 1.86114 0.00054 0.00500 0.00564 0.01073 1.87186 A17 1.91367 0.00000 -0.00411 0.00243 -0.00186 1.91181 A18 1.98136 -0.00008 0.00370 -0.00478 -0.00107 1.98029 A19 1.90716 -0.00007 -0.00076 -0.00195 -0.00271 1.90445 A20 1.90713 -0.00007 -0.00076 -0.00194 -0.00269 1.90444 A21 1.99392 0.00015 -0.00066 0.00302 0.00235 1.99627 A22 2.17627 -0.00117 -0.00300 -0.00784 -0.01084 2.16543 A23 2.11295 0.00101 0.00366 0.00475 0.00841 2.12135 A24 1.99391 0.00016 -0.00066 0.00303 0.00236 1.99627 A25 2.17627 -0.00117 -0.00300 -0.00784 -0.01084 2.16543 A26 2.11296 0.00101 0.00366 0.00474 0.00840 2.12136 A27 1.86153 -0.00063 0.00187 -0.00692 -0.00506 1.85647 A28 1.89742 0.00022 -0.00094 0.00171 0.00076 1.89819 A29 1.91787 0.00019 -0.00116 0.00238 0.00123 1.91910 A30 1.88792 -0.00007 0.00136 -0.00190 -0.00053 1.88739 A31 1.96209 0.00033 -0.00140 0.00445 0.00306 1.96515 A32 1.93452 -0.00006 0.00035 -0.00005 0.00028 1.93479 A33 1.90938 0.00010 -0.00117 0.00222 0.00104 1.91042 A34 1.90530 -0.00024 -0.00008 -0.00404 -0.00412 1.90118 A35 1.89908 0.00036 -0.00145 0.00583 0.00438 1.90346 A36 1.94756 -0.00016 0.00138 -0.00464 -0.00328 1.94428 A37 1.93974 -0.00030 0.00111 -0.00344 -0.00234 1.93740 A38 1.86158 0.00026 0.00019 0.00430 0.00448 1.86606 A39 1.90935 0.00011 -0.00117 0.00224 0.00106 1.91041 A40 1.94756 -0.00016 0.00137 -0.00464 -0.00328 1.94427 A41 1.93973 -0.00030 0.00111 -0.00344 -0.00234 1.93739 A42 1.90532 -0.00024 -0.00007 -0.00405 -0.00412 1.90119 A43 1.89906 0.00036 -0.00146 0.00583 0.00438 1.90344 A44 1.86163 0.00026 0.00020 0.00428 0.00447 1.86609 A45 1.86161 -0.00063 0.00187 -0.00696 -0.00510 1.85651 A46 1.89737 0.00022 -0.00094 0.00173 0.00079 1.89816 A47 1.91789 0.00019 -0.00115 0.00238 0.00122 1.91912 A48 1.88789 -0.00007 0.00136 -0.00188 -0.00051 1.88737 A49 1.96206 0.00034 -0.00140 0.00447 0.00308 1.96514 A50 1.93453 -0.00006 0.00035 -0.00006 0.00026 1.93479 D1 1.81619 0.00099 0.00229 -0.00528 -0.00296 1.81323 D2 -2.33950 -0.00141 -0.00577 -0.02619 -0.03205 -2.37155 D3 -0.28251 -0.00035 -0.00072 -0.01712 -0.01790 -0.30041 D4 -1.81588 -0.00099 -0.00230 0.00517 0.00283 -1.81305 D5 2.33979 0.00141 0.00576 0.02609 0.03194 2.37173 D6 0.28277 0.00035 0.00071 0.01702 0.01780 0.30057 D7 0.00035 0.00000 -0.00001 -0.00016 -0.00017 0.00018 D8 2.01799 0.00025 0.00412 0.00373 0.00783 2.02581 D9 -2.12942 -0.00005 0.00821 -0.00251 0.00566 -2.12375 D10 -2.01726 -0.00025 -0.00414 -0.00404 -0.00816 -2.02541 D11 0.00038 0.00000 -0.00001 -0.00015 -0.00016 0.00022 D12 2.13616 -0.00030 0.00409 -0.00639 -0.00232 2.13384 D13 2.13000 0.00005 -0.00824 0.00224 -0.00596 2.12404 D14 -2.13555 0.00030 -0.00411 0.00613 0.00204 -2.13351 D15 0.00023 0.00000 -0.00002 -0.00011 -0.00012 0.00010 D16 -0.17031 -0.00004 -0.00022 -0.00946 -0.00965 -0.17996 D17 -2.25444 0.00014 0.00154 -0.00773 -0.00606 -2.26050 D18 1.91961 -0.00018 0.00124 -0.01174 -0.01047 1.90914 D19 -0.97575 -0.00008 0.00015 0.00038 0.00050 -0.97524 D20 1.05625 -0.00038 0.00225 -0.00463 -0.00239 1.05386 D21 -3.10699 -0.00021 0.00135 -0.00214 -0.00080 -3.10779 D22 1.18100 -0.00013 -0.00760 -0.00041 -0.00795 1.17305 D23 -3.07019 -0.00043 -0.00550 -0.00542 -0.01085 -3.08103 D24 -0.95024 -0.00025 -0.00640 -0.00293 -0.00926 -0.95950 D25 -3.02283 0.00050 -0.00166 0.00532 0.00366 -3.01916 D26 -0.99083 0.00020 0.00045 0.00031 0.00077 -0.99006 D27 1.12912 0.00038 -0.00045 0.00280 0.00236 1.13148 D28 0.16968 0.00005 0.00024 0.00970 0.00991 0.17959 D29 2.25383 -0.00013 -0.00152 0.00797 0.00632 2.26015 D30 -1.92017 0.00019 -0.00121 0.01197 0.01073 -1.90945 D31 0.97541 0.00008 -0.00012 -0.00022 -0.00032 0.97509 D32 -1.05656 0.00038 -0.00223 0.00478 0.00256 -1.05400 D33 3.10668 0.00021 -0.00133 0.00229 0.00098 3.10766 D34 -1.18141 0.00013 0.00762 0.00061 0.00818 -1.17324 D35 3.06980 0.00043 0.00552 0.00561 0.01106 3.08086 D36 0.94986 0.00025 0.00641 0.00313 0.00948 0.95933 D37 3.02242 -0.00050 0.00168 -0.00514 -0.00346 3.01896 D38 0.99044 -0.00020 -0.00042 -0.00014 -0.00058 0.98987 D39 -1.12950 -0.00038 0.00047 -0.00263 -0.00216 -1.13166 D40 0.00005 0.00000 -0.00001 -0.00003 -0.00003 0.00001 D41 -3.13084 0.00016 -0.00058 0.00707 0.00646 -3.12438 D42 3.13088 -0.00016 0.00057 -0.00710 -0.00650 3.12438 D43 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D44 -1.02747 -0.00009 0.00042 -0.00096 -0.00057 -1.02804 D45 1.01082 -0.00019 0.00094 -0.00349 -0.00254 1.00827 D46 -3.13063 -0.00010 0.00143 -0.00197 -0.00055 -3.13118 D47 2.12445 0.00008 -0.00007 0.00592 0.00584 2.13029 D48 -2.12045 -0.00003 0.00045 0.00338 0.00387 -2.11658 D49 0.02129 0.00006 0.00095 0.00491 0.00586 0.02715 D50 1.02748 0.00009 -0.00042 0.00095 0.00057 1.02805 D51 -1.01084 0.00019 -0.00093 0.00350 0.00256 -1.00828 D52 3.13059 0.00010 -0.00143 0.00198 0.00057 3.13116 D53 -2.12439 -0.00008 0.00007 -0.00595 -0.00587 -2.13026 D54 2.12048 0.00003 -0.00045 -0.00340 -0.00388 2.11659 D55 -0.02128 -0.00007 -0.00094 -0.00492 -0.00587 -0.02715 D56 -1.05530 0.00045 -0.00176 0.00437 0.00263 -1.05267 D57 1.08040 0.00016 -0.00085 -0.00253 -0.00338 1.07703 D58 3.10572 0.00053 -0.00147 0.00359 0.00212 3.10784 D59 0.95968 -0.00022 0.00068 -0.00391 -0.00322 0.95646 D60 3.09538 -0.00051 0.00159 -0.01081 -0.00922 3.08616 D61 -1.16249 -0.00014 0.00096 -0.00468 -0.00372 -1.16621 D62 3.11815 0.00012 0.00007 0.00035 0.00044 3.11858 D63 -1.02934 -0.00018 0.00098 -0.00655 -0.00557 -1.03490 D64 0.99598 0.00019 0.00036 -0.00043 -0.00007 0.99591 D65 0.00011 0.00000 -0.00001 -0.00006 -0.00007 0.00004 D66 2.11034 -0.00034 0.00001 -0.00665 -0.00664 2.10369 D67 -2.09729 -0.00032 0.00186 -0.00660 -0.00473 -2.10202 D68 -2.11011 0.00034 -0.00003 0.00652 0.00651 -2.10360 D69 0.00012 0.00000 0.00000 -0.00006 -0.00007 0.00005 D70 2.07568 0.00002 0.00185 -0.00001 0.00185 2.07752 D71 2.09756 0.00032 -0.00187 0.00646 0.00458 2.10214 D72 -2.07540 -0.00002 -0.00185 -0.00013 -0.00199 -2.07739 D73 0.00016 0.00000 0.00000 -0.00008 -0.00008 0.00008 D74 1.05519 -0.00045 0.00177 -0.00430 -0.00255 1.05265 D75 -0.95983 0.00022 -0.00067 0.00400 0.00332 -0.95652 D76 -3.11826 -0.00012 -0.00006 -0.00028 -0.00036 -3.11862 D77 -1.08050 -0.00016 0.00085 0.00260 0.00344 -1.07705 D78 -3.09552 0.00051 -0.00158 0.01089 0.00931 -3.08621 D79 1.02924 0.00018 -0.00097 0.00662 0.00564 1.03487 D80 -3.10587 -0.00053 0.00147 -0.00351 -0.00203 -3.10790 D81 1.16229 0.00014 -0.00096 0.00479 0.00384 1.16612 D82 -0.99614 -0.00019 -0.00035 0.00051 0.00016 -0.99598 Item Value Threshold Converged? Maximum Force 0.005171 0.000450 NO RMS Force 0.000933 0.000300 NO Maximum Displacement 0.059031 0.001800 NO RMS Displacement 0.008493 0.001200 NO Predicted change in Energy=-3.392213D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.495562 -0.950607 -0.021233 2 6 0 -3.350003 -0.174206 -1.170586 3 6 0 -3.350144 -1.725610 -1.171340 4 1 0 -1.605905 -0.951023 1.074310 5 1 0 -3.359682 0.233830 -2.184956 6 1 0 -3.359714 -2.132653 -2.186114 7 1 0 -0.430737 -0.950637 -0.280847 8 8 0 -2.104850 -2.098197 -0.576944 9 8 0 -2.104514 0.197561 -0.576104 10 6 0 -5.798949 -1.619135 -1.050184 11 6 0 -5.798794 -0.280206 -1.049458 12 6 0 -4.585124 0.344808 -0.391398 13 6 0 -4.507197 -0.173567 1.071201 14 6 0 -4.507422 -1.728363 1.070375 15 6 0 -4.585437 -2.245153 -0.392789 16 1 0 -6.598259 -2.228016 -1.466037 17 1 0 -6.597958 0.329311 -1.464660 18 1 0 -4.609861 1.437398 -0.416261 19 1 0 -3.603391 0.225243 1.541427 20 1 0 -3.603755 -2.127925 1.540222 21 1 0 -4.610454 -3.337709 -0.418821 22 1 0 -5.359349 -2.120720 1.633772 23 1 0 -5.358963 0.218448 1.635083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.315764 0.000000 3 C 2.315783 1.551404 0.000000 4 H 1.101086 2.947012 2.947083 0.000000 5 H 3.091849 1.093404 2.206108 3.886183 0.000000 6 H 3.091763 2.206107 1.093408 3.886188 2.366484 7 H 1.096016 3.149063 3.149048 1.793730 3.688809 8 O 1.413156 2.367395 1.429295 2.071617 3.098169 9 O 1.413150 1.429287 2.367379 2.071647 2.040873 10 C 4.474909 2.845988 2.454111 4.747785 3.266681 11 C 4.474873 2.454075 2.846038 4.747705 2.739135 12 C 3.370537 1.549849 2.533795 3.564159 2.175057 13 C 3.296536 2.522837 2.962533 3.003655 3.476395 14 C 3.296636 2.962587 2.522813 3.003843 3.970476 15 C 3.370643 2.533789 1.549844 3.564374 3.295405 16 H 5.454974 3.854425 3.299925 5.745230 4.131091 17 H 5.454917 3.299881 3.854482 5.745104 3.318791 18 H 3.944296 2.180255 3.487356 4.117051 2.477863 19 H 2.875322 2.752958 3.350980 2.364689 3.734354 20 H 2.875534 3.351102 2.752952 2.365075 4.417511 21 H 3.944475 3.487354 2.180259 4.117405 4.176069 22 H 4.363148 3.961163 3.472992 3.971088 4.911747 23 H 4.363020 3.473020 3.961152 3.970841 4.311619 6 7 8 9 10 6 H 0.000000 7 H 3.688646 0.000000 8 O 2.040905 2.051152 0.000000 9 O 3.097992 2.051114 2.295758 0.000000 10 C 2.739325 5.464107 3.754973 4.144150 0.000000 11 C 3.266904 5.464090 4.144102 3.755001 1.338929 12 C 3.295520 4.353084 3.486325 2.491832 2.400925 13 C 3.970496 4.364562 3.491684 2.936705 2.873772 14 C 3.476406 4.364632 2.936458 3.491996 2.485305 15 C 2.175102 4.353141 2.491751 3.486464 1.515480 16 H 3.319003 6.408955 4.582364 5.183545 1.087459 17 H 4.131342 6.408923 5.183517 4.582349 2.146310 18 H 4.176184 4.815198 4.336050 2.799912 3.340386 19 H 4.417422 3.843060 3.483030 2.594482 3.865056 20 H 3.734321 3.843220 2.594223 3.483453 3.433358 21 H 2.477869 4.815307 2.799901 4.336197 2.182805 22 H 4.311637 5.415356 3.934405 4.566391 2.765584 23 H 4.911844 5.415252 4.566088 3.934618 3.283437 11 12 13 14 15 11 C 0.000000 12 C 1.515480 0.000000 13 C 2.485314 1.553700 0.000000 14 C 2.873759 2.537884 1.554796 0.000000 15 C 2.400931 2.589962 2.537884 1.553707 0.000000 16 H 2.146310 3.439038 3.876967 3.324851 2.281142 17 H 1.087459 2.281146 3.324870 3.876953 3.439043 18 H 2.182811 1.093152 2.195061 3.498945 3.682707 19 H 3.433360 2.171154 1.094088 2.203574 3.287623 20 H 3.865062 3.287652 2.203566 1.094084 2.171168 21 H 3.340386 3.682706 3.498945 2.195066 1.093152 22 H 3.283340 3.283225 2.198648 1.094140 2.172872 23 H 2.765658 2.172883 1.094141 2.198656 3.283282 16 17 18 19 20 16 H 0.000000 17 H 2.557327 0.000000 18 H 4.300118 2.505898 0.000000 19 H 4.902301 4.244387 2.512935 0.000000 20 H 4.244368 4.902303 4.189463 2.353169 0.000000 21 H 2.505883 4.300115 4.775107 4.189436 2.512940 22 H 3.339944 4.139696 4.174274 2.931802 1.758100 23 H 4.139805 3.340030 2.501000 1.758081 2.931761 21 22 23 21 H 0.000000 22 H 2.501009 0.000000 23 H 4.174331 2.339168 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 2.297566 -0.000048 0.295568 2 6 0 0.425738 0.775806 -0.825625 3 6 0 0.425714 -0.775598 -0.825834 4 1 0 2.203954 -0.000087 1.392667 5 1 0 0.400549 1.183484 -1.839872 6 1 0 0.400695 -1.182999 -1.840200 7 1 0 3.358306 -0.000087 0.019737 8 8 0 1.679964 -1.147880 -0.250379 9 8 0 1.680123 1.147878 -0.250348 10 6 0 -2.020965 -0.669270 -0.667362 11 6 0 -2.020910 0.669659 -0.667107 12 6 0 -0.797392 1.294998 -0.027863 13 6 0 -0.697113 0.777143 1.433559 14 6 0 -0.697221 -0.777653 1.433280 15 6 0 -0.797512 -1.294964 -0.028341 16 1 0 -2.826477 -1.278359 -1.070756 17 1 0 -2.826367 1.278968 -1.070280 18 1 0 -0.822596 2.387577 -0.052728 19 1 0 0.213730 1.176189 1.889799 20 1 0 0.213543 -1.176980 1.889423 21 1 0 -0.822833 -2.387530 -0.053606 22 1 0 -1.540420 -1.169878 2.009749 23 1 0 -1.540207 1.169291 2.010235 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0132208 1.1819526 1.0820430 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 676.9948355769 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= 7.19D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\vrt114\University\Year 3\Transition metal comp labs\exercise2_exo_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000077 0.000093 -0.000019 Ang= 0.01 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=164757679. 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. DSYEVD-2 returned Info= 18191 IAlg= 4 N= 189 NDim= 189 NE2= 566512 trying DSYEV. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.584837606 A.U. after 10 cycles NFock= 10 Conv=0.33D-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 0.000148062 -0.000000641 -0.000308128 2 6 0.000693402 0.001368135 0.001088456 3 6 0.000693821 -0.001370396 0.001094171 4 1 -0.000103815 0.000001068 0.000830498 5 1 0.000071445 0.000303914 -0.000586217 6 1 0.000069609 -0.000304626 -0.000584634 7 1 0.000796881 -0.000001658 0.000051123 8 8 -0.000359470 0.001332256 -0.000867087 9 8 -0.000364475 -0.001328602 -0.000858892 10 6 -0.000026074 -0.000980440 0.000207840 11 6 -0.000025807 0.000979820 0.000210420 12 6 -0.001077036 -0.000629556 -0.000473362 13 6 -0.000124415 -0.000268133 -0.000148202 14 6 -0.000127618 0.000269966 -0.000150764 15 6 -0.001079358 0.000631891 -0.000471790 16 1 0.000170153 0.000434823 0.000043928 17 1 0.000170102 -0.000434661 0.000043861 18 1 0.000153337 0.000577368 0.000173635 19 1 0.000382840 0.000102255 0.000225666 20 1 0.000383288 -0.000104202 0.000225782 21 1 0.000153772 -0.000577711 0.000173583 22 1 -0.000298696 -0.000007687 0.000040856 23 1 -0.000299950 0.000006819 0.000039259 ------------------------------------------------------------------- Cartesian Forces: Max 0.001370396 RMS 0.000568921 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000835973 RMS 0.000268554 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= -3.58D-04 DEPred=-3.39D-04 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 8.92D-02 DXNew= 8.4853D-01 2.6764D-01 Trust test= 1.06D+00 RLast= 8.92D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00365 0.00615 0.01129 0.01213 0.01609 Eigenvalues --- 0.01831 0.01958 0.02797 0.03133 0.03614 Eigenvalues --- 0.04184 0.04407 0.04465 0.04929 0.04978 Eigenvalues --- 0.05198 0.05201 0.05528 0.06555 0.06886 Eigenvalues --- 0.07453 0.07645 0.07758 0.07801 0.08228 Eigenvalues --- 0.08401 0.08830 0.08857 0.10206 0.10300 Eigenvalues --- 0.11851 0.12038 0.12250 0.14973 0.15984 Eigenvalues --- 0.16299 0.19037 0.20631 0.23734 0.24184 Eigenvalues --- 0.25608 0.25789 0.27218 0.27773 0.27807 Eigenvalues --- 0.30088 0.32723 0.32907 0.32929 0.32948 Eigenvalues --- 0.33101 0.33145 0.33268 0.33299 0.33717 Eigenvalues --- 0.34327 0.35830 0.36180 0.36215 0.36854 Eigenvalues --- 0.38286 0.39419 0.51272 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.44271566D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.06796 -0.06796 Iteration 1 RMS(Cart)= 0.00273099 RMS(Int)= 0.00000626 Iteration 2 RMS(Cart)= 0.00000648 RMS(Int)= 0.00000204 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000204 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08075 0.00084 0.00048 0.00263 0.00311 2.08386 R2 2.07117 0.00076 0.00028 0.00229 0.00258 2.07375 R3 2.67048 -0.00016 -0.00102 -0.00099 -0.00201 2.66847 R4 2.67047 -0.00015 -0.00102 -0.00099 -0.00200 2.66846 R5 2.93173 0.00082 0.00035 0.00328 0.00362 2.93535 R6 2.06624 0.00066 -0.00003 0.00182 0.00178 2.06802 R7 2.70096 -0.00039 -0.00103 -0.00127 -0.00230 2.69866 R8 2.92879 0.00067 -0.00001 0.00251 0.00250 2.93129 R9 2.06624 0.00066 -0.00003 0.00181 0.00178 2.06802 R10 2.70098 -0.00039 -0.00103 -0.00128 -0.00230 2.69867 R11 2.92878 0.00067 -0.00001 0.00251 0.00250 2.93128 R12 2.53021 0.00048 0.00031 0.00090 0.00121 2.53142 R13 2.86384 -0.00025 -0.00042 -0.00082 -0.00124 2.86260 R14 2.05500 -0.00039 0.00008 -0.00093 -0.00085 2.05415 R15 2.86384 -0.00025 -0.00042 -0.00082 -0.00124 2.86260 R16 2.05500 -0.00039 0.00008 -0.00093 -0.00085 2.05415 R17 2.93607 0.00014 0.00032 0.00049 0.00082 2.93688 R18 2.06576 0.00057 -0.00005 0.00153 0.00148 2.06724 R19 2.93814 -0.00007 0.00019 -0.00028 -0.00008 2.93805 R20 2.06753 0.00045 -0.00016 0.00121 0.00105 2.06858 R21 2.06763 0.00026 -0.00009 0.00062 0.00052 2.06815 R22 2.93608 0.00014 0.00032 0.00049 0.00081 2.93689 R23 2.06752 0.00045 -0.00016 0.00122 0.00106 2.06857 R24 2.06762 0.00026 -0.00009 0.00062 0.00052 2.06815 R25 2.06576 0.00057 -0.00005 0.00153 0.00148 2.06724 A1 1.91032 -0.00012 -0.00205 -0.00144 -0.00349 1.90683 A2 1.92596 0.00017 0.00044 0.00063 0.00107 1.92703 A3 1.92601 0.00017 0.00044 0.00061 0.00105 1.92706 A4 1.90256 0.00030 0.00044 0.00224 0.00268 1.90524 A5 1.90252 0.00030 0.00044 0.00226 0.00270 1.90522 A6 1.89611 -0.00082 0.00033 -0.00426 -0.00393 1.89218 A7 1.95274 0.00016 -0.00044 -0.00067 -0.00112 1.95163 A8 1.83422 -0.00041 -0.00018 -0.00208 -0.00226 1.83196 A9 1.91246 -0.00013 0.00008 -0.00061 -0.00052 1.91193 A10 1.87183 -0.00015 0.00073 -0.00118 -0.00045 1.87138 A11 1.91175 -0.00013 -0.00012 -0.00106 -0.00119 1.91056 A12 1.98039 0.00067 -0.00007 0.00563 0.00556 1.98595 A13 1.95274 0.00016 -0.00044 -0.00068 -0.00112 1.95162 A14 1.83423 -0.00041 -0.00018 -0.00208 -0.00227 1.83196 A15 1.91246 -0.00014 0.00008 -0.00061 -0.00052 1.91193 A16 1.87186 -0.00015 0.00073 -0.00119 -0.00047 1.87140 A17 1.91181 -0.00013 -0.00013 -0.00109 -0.00122 1.91059 A18 1.98029 0.00067 -0.00007 0.00568 0.00561 1.98590 A19 1.90445 0.00082 -0.00018 0.00314 0.00295 1.90739 A20 1.90444 0.00082 -0.00018 0.00315 0.00295 1.90739 A21 1.99627 0.00005 0.00016 0.00026 0.00042 1.99670 A22 2.16543 -0.00030 -0.00074 -0.00233 -0.00307 2.16236 A23 2.12135 0.00025 0.00057 0.00209 0.00266 2.12401 A24 1.99627 0.00005 0.00016 0.00027 0.00043 1.99669 A25 2.16543 -0.00030 -0.00074 -0.00233 -0.00307 2.16236 A26 2.12136 0.00025 0.00057 0.00209 0.00266 2.12402 A27 1.85647 0.00006 -0.00034 0.00063 0.00029 1.85676 A28 1.89819 0.00015 0.00005 0.00073 0.00078 1.89897 A29 1.91910 -0.00009 0.00008 -0.00048 -0.00039 1.91871 A30 1.88739 -0.00021 -0.00004 -0.00126 -0.00130 1.88609 A31 1.96515 0.00014 0.00021 0.00194 0.00215 1.96730 A32 1.93479 -0.00004 0.00002 -0.00150 -0.00148 1.93331 A33 1.91042 0.00009 0.00007 0.00028 0.00035 1.91077 A34 1.90118 0.00004 -0.00028 0.00111 0.00083 1.90201 A35 1.90346 -0.00008 0.00030 -0.00128 -0.00098 1.90248 A36 1.94428 -0.00008 -0.00022 0.00019 -0.00004 1.94424 A37 1.93740 -0.00004 -0.00016 -0.00119 -0.00135 1.93605 A38 1.86606 0.00006 0.00030 0.00090 0.00121 1.86726 A39 1.91041 0.00009 0.00007 0.00028 0.00036 1.91077 A40 1.94427 -0.00008 -0.00022 0.00019 -0.00003 1.94424 A41 1.93739 -0.00004 -0.00016 -0.00118 -0.00134 1.93605 A42 1.90119 0.00004 -0.00028 0.00110 0.00082 1.90201 A43 1.90344 -0.00007 0.00030 -0.00127 -0.00097 1.90247 A44 1.86609 0.00006 0.00030 0.00089 0.00119 1.86728 A45 1.85651 0.00006 -0.00035 0.00061 0.00026 1.85678 A46 1.89816 0.00015 0.00005 0.00074 0.00079 1.89895 A47 1.91912 -0.00009 0.00008 -0.00048 -0.00039 1.91872 A48 1.88737 -0.00021 -0.00003 -0.00125 -0.00129 1.88609 A49 1.96514 0.00014 0.00021 0.00195 0.00216 1.96730 A50 1.93479 -0.00004 0.00002 -0.00151 -0.00149 1.93330 D1 1.81323 -0.00018 -0.00020 -0.00767 -0.00787 1.80536 D2 -2.37155 -0.00004 -0.00218 -0.00765 -0.00982 -2.38137 D3 -0.30041 0.00002 -0.00122 -0.00611 -0.00732 -0.30774 D4 -1.81305 0.00018 0.00019 0.00759 0.00778 -1.80527 D5 2.37173 0.00003 0.00217 0.00756 0.00973 2.38146 D6 0.30057 -0.00003 0.00121 0.00603 0.00724 0.30781 D7 0.00018 0.00000 -0.00001 -0.00009 -0.00010 0.00008 D8 2.02581 -0.00033 0.00053 -0.00305 -0.00251 2.02330 D9 -2.12375 0.00015 0.00038 0.00217 0.00255 -2.12120 D10 -2.02541 0.00033 -0.00055 0.00285 0.00230 -2.02312 D11 0.00022 0.00000 -0.00001 -0.00011 -0.00012 0.00010 D12 2.13384 0.00048 -0.00016 0.00511 0.00495 2.13879 D13 2.12404 -0.00015 -0.00041 -0.00231 -0.00271 2.12133 D14 -2.13351 -0.00048 0.00014 -0.00527 -0.00513 -2.13864 D15 0.00010 0.00000 -0.00001 -0.00005 -0.00006 0.00004 D16 -0.17996 -0.00007 -0.00066 -0.00391 -0.00457 -0.18452 D17 -2.26050 0.00003 -0.00041 -0.00151 -0.00192 -2.26242 D18 1.90914 -0.00013 -0.00071 -0.00287 -0.00359 1.90555 D19 -0.97524 0.00002 0.00003 0.00039 0.00043 -0.97482 D20 1.05386 -0.00012 -0.00016 -0.00039 -0.00055 1.05331 D21 -3.10779 -0.00014 -0.00005 -0.00207 -0.00213 -3.10992 D22 1.17305 0.00005 -0.00054 -0.00155 -0.00209 1.17096 D23 -3.08103 -0.00009 -0.00074 -0.00233 -0.00306 -3.08410 D24 -0.95950 -0.00011 -0.00063 -0.00401 -0.00464 -0.96414 D25 -3.01916 0.00021 0.00025 -0.00009 0.00016 -3.01900 D26 -0.99006 0.00007 0.00005 -0.00087 -0.00082 -0.99088 D27 1.13148 0.00005 0.00016 -0.00256 -0.00239 1.12908 D28 0.17959 0.00007 0.00067 0.00408 0.00476 0.18435 D29 2.26015 -0.00002 0.00043 0.00167 0.00210 2.26225 D30 -1.90945 0.00013 0.00073 0.00302 0.00375 -1.90570 D31 0.97509 -0.00002 -0.00002 -0.00031 -0.00034 0.97475 D32 -1.05400 0.00012 0.00017 0.00046 0.00063 -1.05337 D33 3.10766 0.00014 0.00007 0.00214 0.00221 3.10987 D34 -1.17324 -0.00005 0.00056 0.00164 0.00220 -1.17104 D35 3.08086 0.00009 0.00075 0.00242 0.00317 3.08403 D36 0.95933 0.00011 0.00064 0.00410 0.00475 0.96408 D37 3.01896 -0.00021 -0.00024 0.00020 -0.00004 3.01892 D38 0.98987 -0.00007 -0.00004 0.00097 0.00093 0.99080 D39 -1.13166 -0.00005 -0.00015 0.00265 0.00251 -1.12915 D40 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D41 -3.12438 0.00003 0.00044 -0.00140 -0.00096 -3.12535 D42 3.12438 -0.00003 -0.00044 0.00140 0.00096 3.12534 D43 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 D44 -1.02804 -0.00010 -0.00004 -0.00016 -0.00020 -1.02824 D45 1.00827 0.00001 -0.00017 0.00039 0.00022 1.00849 D46 -3.13118 -0.00010 -0.00004 -0.00112 -0.00116 -3.13234 D47 2.13029 -0.00006 0.00040 -0.00149 -0.00109 2.12920 D48 -2.11658 0.00004 0.00026 -0.00093 -0.00066 -2.11724 D49 0.02715 -0.00007 0.00040 -0.00244 -0.00204 0.02511 D50 1.02805 0.00009 0.00004 0.00016 0.00020 1.02825 D51 -1.00828 -0.00001 0.00017 -0.00039 -0.00022 -1.00850 D52 3.13116 0.00010 0.00004 0.00113 0.00117 3.13232 D53 -2.13026 0.00006 -0.00040 0.00147 0.00107 -2.12919 D54 2.11659 -0.00004 -0.00026 0.00092 0.00065 2.11725 D55 -0.02715 0.00007 -0.00040 0.00244 0.00204 -0.02511 D56 -1.05267 -0.00002 0.00018 -0.00012 0.00006 -1.05262 D57 1.07703 -0.00003 -0.00023 0.00098 0.00076 1.07778 D58 3.10784 0.00003 0.00014 0.00197 0.00211 3.10995 D59 0.95646 0.00002 -0.00022 0.00034 0.00012 0.95658 D60 3.08616 0.00001 -0.00063 0.00144 0.00082 3.08698 D61 -1.16621 0.00007 -0.00025 0.00243 0.00217 -1.16404 D62 3.11858 0.00003 0.00003 0.00093 0.00097 3.11955 D63 -1.03490 0.00001 -0.00038 0.00204 0.00166 -1.03324 D64 0.99591 0.00007 0.00000 0.00303 0.00302 0.99893 D65 0.00004 0.00000 0.00000 -0.00002 -0.00003 0.00001 D66 2.10369 0.00006 -0.00045 0.00166 0.00121 2.10490 D67 -2.10202 0.00006 -0.00032 0.00212 0.00180 -2.10022 D68 -2.10360 -0.00006 0.00044 -0.00172 -0.00128 -2.10488 D69 0.00005 0.00000 0.00000 -0.00003 -0.00004 0.00001 D70 2.07752 0.00000 0.00013 0.00043 0.00055 2.07807 D71 2.10214 -0.00006 0.00031 -0.00219 -0.00188 2.10026 D72 -2.07739 0.00000 -0.00014 -0.00051 -0.00064 -2.07803 D73 0.00008 0.00000 -0.00001 -0.00005 -0.00005 0.00003 D74 1.05265 0.00002 -0.00017 0.00014 -0.00004 1.05261 D75 -0.95652 -0.00002 0.00023 -0.00030 -0.00008 -0.95659 D76 -3.11862 -0.00003 -0.00002 -0.00091 -0.00094 -3.11956 D77 -1.07705 0.00003 0.00023 -0.00097 -0.00073 -1.07779 D78 -3.08621 -0.00001 0.00063 -0.00141 -0.00078 -3.08699 D79 1.03487 -0.00001 0.00038 -0.00202 -0.00164 1.03323 D80 -3.10790 -0.00003 -0.00014 -0.00193 -0.00207 -3.10997 D81 1.16612 -0.00007 0.00026 -0.00238 -0.00211 1.16401 D82 -0.99598 -0.00007 0.00001 -0.00299 -0.00298 -0.99895 Item Value Threshold Converged? Maximum Force 0.000836 0.000450 NO RMS Force 0.000269 0.000300 YES Maximum Displacement 0.012167 0.001800 NO RMS Displacement 0.002731 0.001200 NO Predicted change in Energy=-3.073053D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.491811 -0.950649 -0.024585 2 6 0 -3.348871 -0.173236 -1.170179 3 6 0 -3.349028 -1.726557 -1.170963 4 1 0 -1.604311 -0.951146 1.072391 5 1 0 -3.360840 0.234038 -2.185847 6 1 0 -3.360995 -2.132795 -2.187048 7 1 0 -0.424298 -0.950652 -0.278862 8 8 0 -2.101225 -2.095720 -0.582651 9 8 0 -2.100937 0.195070 -0.581623 10 6 0 -5.798558 -1.619468 -1.049070 11 6 0 -5.798410 -0.279898 -1.048363 12 6 0 -4.585557 0.345453 -0.390626 13 6 0 -4.509375 -0.173566 1.072297 14 6 0 -4.509561 -1.728316 1.071482 15 6 0 -4.585848 -2.245784 -0.391990 16 1 0 -6.598756 -2.225338 -1.466436 17 1 0 -6.598470 0.326589 -1.465094 18 1 0 -4.609230 1.438890 -0.413584 19 1 0 -3.606263 0.225436 1.544985 20 1 0 -3.606551 -2.128025 1.543763 21 1 0 -4.609774 -3.339191 -0.416089 22 1 0 -5.363825 -2.119418 1.632751 23 1 0 -5.363528 0.217155 1.634000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.316340 0.000000 3 C 2.316348 1.553322 0.000000 4 H 1.102729 2.945803 2.945833 0.000000 5 H 3.093188 1.094348 2.207728 3.886666 0.000000 6 H 3.093148 2.207724 1.094349 3.886666 2.366834 7 H 1.097379 3.154671 3.154665 1.793966 3.696399 8 O 1.412094 2.365958 1.428077 2.072712 3.095907 9 O 1.412090 1.428072 2.365947 2.072730 2.040199 10 C 4.477159 2.847318 2.454898 4.747521 3.266530 11 C 4.477144 2.454884 2.847337 4.747487 2.738567 12 C 3.374186 1.551172 2.535973 3.565026 2.176044 13 C 3.303437 2.524969 2.964862 3.007329 3.478617 14 C 3.303474 2.964881 2.524956 3.007402 3.972479 15 C 3.374229 2.535971 1.551168 3.565117 3.296679 16 H 5.457531 3.854950 3.301033 5.745753 4.129187 17 H 5.457506 3.301014 3.854971 5.745699 3.318177 18 H 3.947090 2.181717 3.490243 4.117030 2.480134 19 H 2.884031 2.756321 3.354523 2.369705 3.738906 20 H 2.884103 3.354561 2.756308 2.369852 4.421505 21 H 3.947164 3.490244 2.181721 4.117176 4.178499 22 H 4.370957 3.962837 3.474846 3.976531 4.912473 23 H 4.370910 3.474862 3.962833 3.976436 4.313036 6 7 8 9 10 6 H 0.000000 7 H 3.696326 0.000000 8 O 2.040217 2.053181 0.000000 9 O 3.095819 2.053159 2.290791 0.000000 10 C 2.738651 5.470211 3.756945 4.145294 0.000000 11 C 3.266622 5.470203 4.145271 3.756960 1.339570 12 C 3.296726 4.359869 3.488281 2.496484 2.401216 13 C 3.972491 4.372339 3.497530 2.944812 2.872774 14 C 3.478624 4.372363 2.944694 3.497663 2.483970 15 C 2.176066 4.359892 2.496442 3.488340 1.514824 16 H 3.318273 6.415534 4.585374 5.183787 1.087009 17 H 4.129290 6.415519 5.183773 4.585371 2.144778 18 H 4.178541 4.820967 4.337297 2.804793 3.342439 19 H 4.421480 3.851558 3.489949 2.605646 3.865094 20 H 3.738886 3.851610 2.605510 3.490116 3.433119 21 H 2.480148 4.821012 2.804778 4.337358 2.184335 22 H 4.313046 5.423946 3.943744 4.572389 2.762446 23 H 4.912516 5.423910 4.572259 3.943853 3.280442 11 12 13 14 15 11 C 0.000000 12 C 1.514825 0.000000 13 C 2.483972 1.554133 0.000000 14 C 2.872767 2.538515 1.554751 0.000000 15 C 2.401216 2.591238 2.538518 1.554138 0.000000 16 H 2.144779 3.437922 3.875623 3.324575 2.281808 17 H 1.087009 2.281810 3.324580 3.875616 3.437922 18 H 2.184337 1.093934 2.194956 3.499508 3.684812 19 H 3.433122 2.172559 1.094645 2.203929 3.289132 20 H 3.865092 3.289135 2.203924 1.094643 2.172563 21 H 3.342439 3.684812 3.499508 2.194955 1.093934 22 H 3.280406 3.282581 2.197847 1.094417 2.172738 23 H 2.762473 2.172742 1.094418 2.197850 3.282604 16 17 18 19 20 16 H 0.000000 17 H 2.551928 0.000000 18 H 4.300381 2.509972 0.000000 19 H 4.902037 4.245481 2.512849 0.000000 20 H 4.245475 4.902033 4.190401 2.353462 0.000000 21 H 2.509969 4.300380 4.778082 4.190396 2.512847 22 H 3.337848 4.135691 4.173542 2.931734 1.759547 23 H 4.135730 3.337880 2.500841 1.759537 2.931719 21 22 23 21 H 0.000000 22 H 2.500836 0.000000 23 H 4.173560 2.336573 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 2.299743 -0.000020 0.299293 2 6 0 0.428443 0.776708 -0.823363 3 6 0 0.428433 -0.776614 -0.823457 4 1 0 2.200952 -0.000040 1.397589 5 1 0 0.403749 1.183529 -1.838983 6 1 0 0.403817 -1.183305 -1.839133 7 1 0 3.363997 -0.000035 0.031704 8 8 0 1.683522 -1.145397 -0.250611 9 8 0 1.683594 1.145394 -0.250602 10 6 0 -2.019395 -0.669703 -0.671029 11 6 0 -2.019373 0.669867 -0.670917 12 6 0 -0.798463 1.295626 -0.028656 13 6 0 -0.703964 0.777265 1.433431 14 6 0 -0.704004 -0.777486 1.433308 15 6 0 -0.798511 -1.295612 -0.028867 16 1 0 -2.824682 -1.275834 -1.078100 17 1 0 -2.824636 1.276094 -1.077893 18 1 0 -0.822531 2.389051 -0.051802 19 1 0 0.204940 1.176563 1.894627 20 1 0 0.204874 -1.176899 1.894451 21 1 0 -0.822626 -2.389031 -0.052181 22 1 0 -1.551153 -1.168419 2.005375 23 1 0 -1.551075 1.168154 2.005584 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0132635 1.1796436 1.0805642 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 676.7436556811 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= 7.25D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\vrt114\University\Year 3\Transition metal comp labs\exercise2_exo_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000043 0.001065 -0.000009 Ang= 0.12 deg. Keep R1 ints in memory in canonical form, NReq=164757679. 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) = -500.584867801 A.U. after 8 cycles NFock= 8 Conv=0.54D-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 -0.000031474 -0.000001212 0.000699925 2 6 0.000060254 0.000337915 0.000167632 3 6 0.000061254 -0.000339114 0.000170447 4 1 -0.000174007 0.000001137 -0.000031071 5 1 0.000059137 0.000141182 -0.000006035 6 1 0.000058253 -0.000142516 -0.000005272 7 1 -0.000180691 -0.000000874 -0.000215836 8 8 -0.000040753 -0.000341162 -0.000406793 9 8 -0.000042725 0.000344141 -0.000401245 10 6 0.000090689 -0.000018278 0.000019575 11 6 0.000090593 0.000018219 0.000020134 12 6 -0.000158926 -0.000144943 -0.000053962 13 6 0.000028802 -0.000174215 -0.000126607 14 6 0.000027368 0.000174808 -0.000128466 15 6 -0.000160549 0.000146215 -0.000052547 16 1 0.000070229 0.000041916 0.000024578 17 1 0.000070148 -0.000041764 0.000024748 18 1 0.000020247 0.000075601 0.000039983 19 1 0.000094187 0.000024783 0.000076570 20 1 0.000094409 -0.000025801 0.000077054 21 1 0.000020646 -0.000075713 0.000039612 22 1 -0.000028254 -0.000066454 0.000034212 23 1 -0.000028839 0.000066129 0.000033363 ------------------------------------------------------------------- Cartesian Forces: Max 0.000699925 RMS 0.000161185 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000420345 RMS 0.000085157 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= -3.02D-05 DEPred=-3.07D-05 R= 9.83D-01 TightC=F SS= 1.41D+00 RLast= 3.21D-02 DXNew= 8.4853D-01 9.6182D-02 Trust test= 9.83D-01 RLast= 3.21D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00365 0.00615 0.01003 0.01127 0.01609 Eigenvalues --- 0.01827 0.01982 0.02927 0.03134 0.03610 Eigenvalues --- 0.04187 0.04416 0.04490 0.04931 0.04968 Eigenvalues --- 0.05178 0.05191 0.05605 0.06548 0.06887 Eigenvalues --- 0.07483 0.07644 0.07760 0.07813 0.08197 Eigenvalues --- 0.08306 0.08812 0.09473 0.10285 0.10318 Eigenvalues --- 0.11831 0.12025 0.12230 0.14850 0.15986 Eigenvalues --- 0.16316 0.19038 0.20804 0.24195 0.24453 Eigenvalues --- 0.25791 0.25834 0.27765 0.27809 0.28261 Eigenvalues --- 0.30323 0.32821 0.32907 0.32929 0.32948 Eigenvalues --- 0.33094 0.33145 0.33208 0.33299 0.33593 Eigenvalues --- 0.34459 0.35440 0.36153 0.36215 0.36316 Eigenvalues --- 0.38471 0.39407 0.51237 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-2.79869666D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.96463 0.05754 -0.02217 Iteration 1 RMS(Cart)= 0.00274407 RMS(Int)= 0.00000585 Iteration 2 RMS(Cart)= 0.00000717 RMS(Int)= 0.00000208 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000208 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08386 -0.00001 0.00005 0.00035 0.00039 2.08425 R2 2.07375 -0.00013 0.00000 -0.00002 -0.00002 2.07373 R3 2.66847 0.00023 -0.00026 0.00041 0.00015 2.66862 R4 2.66846 0.00023 -0.00026 0.00041 0.00015 2.66861 R5 2.93535 0.00042 -0.00002 0.00236 0.00234 2.93770 R6 2.06802 0.00006 -0.00007 0.00042 0.00035 2.06837 R7 2.69866 -0.00026 -0.00025 -0.00070 -0.00095 2.69771 R8 2.93129 -0.00013 -0.00009 0.00012 0.00003 2.93132 R9 2.06802 0.00006 -0.00007 0.00042 0.00035 2.06837 R10 2.69867 -0.00026 -0.00025 -0.00070 -0.00096 2.69772 R11 2.93128 -0.00013 -0.00009 0.00013 0.00003 2.93132 R12 2.53142 0.00001 0.00006 -0.00003 0.00003 2.53145 R13 2.86260 -0.00013 -0.00009 -0.00057 -0.00066 2.86194 R14 2.05415 -0.00008 0.00006 -0.00035 -0.00029 2.05386 R15 2.86260 -0.00013 -0.00009 -0.00057 -0.00066 2.86194 R16 2.05415 -0.00008 0.00006 -0.00035 -0.00029 2.05386 R17 2.93688 0.00000 0.00008 -0.00001 0.00006 2.93695 R18 2.06724 0.00007 -0.00007 0.00042 0.00035 2.06759 R19 2.93805 -0.00006 0.00007 -0.00034 -0.00027 2.93778 R20 2.06858 0.00012 -0.00009 0.00053 0.00044 2.06902 R21 2.06815 0.00006 -0.00005 0.00025 0.00021 2.06835 R22 2.93689 0.00000 0.00008 -0.00002 0.00006 2.93695 R23 2.06857 0.00012 -0.00009 0.00053 0.00044 2.06902 R24 2.06815 0.00006 -0.00005 0.00025 0.00021 2.06835 R25 2.06724 0.00007 -0.00007 0.00042 0.00035 2.06758 A1 1.90683 0.00022 -0.00055 0.00171 0.00117 1.90800 A2 1.92703 -0.00003 0.00011 0.00065 0.00076 1.92779 A3 1.92706 -0.00003 0.00011 0.00063 0.00074 1.92780 A4 1.90524 -0.00020 0.00005 -0.00126 -0.00121 1.90403 A5 1.90522 -0.00020 0.00005 -0.00124 -0.00119 1.90402 A6 1.89218 0.00024 0.00025 -0.00057 -0.00033 1.89185 A7 1.95163 0.00003 -0.00010 0.00101 0.00090 1.95253 A8 1.83196 0.00009 0.00002 -0.00042 -0.00041 1.83155 A9 1.91193 -0.00005 0.00005 -0.00037 -0.00033 1.91161 A10 1.87138 -0.00003 0.00025 -0.00056 -0.00030 1.87108 A11 1.91056 0.00005 0.00000 0.00018 0.00018 1.91073 A12 1.98595 -0.00009 -0.00022 0.00019 -0.00003 1.98592 A13 1.95162 0.00003 -0.00010 0.00101 0.00091 1.95253 A14 1.83196 0.00009 0.00002 -0.00043 -0.00041 1.83155 A15 1.91193 -0.00005 0.00005 -0.00037 -0.00032 1.91161 A16 1.87140 -0.00003 0.00025 -0.00057 -0.00031 1.87108 A17 1.91059 0.00005 0.00000 0.00016 0.00016 1.91075 A18 1.98590 -0.00009 -0.00022 0.00022 0.00000 1.98590 A19 1.90739 -0.00023 -0.00016 -0.00072 -0.00089 1.90650 A20 1.90739 -0.00023 -0.00016 -0.00072 -0.00089 1.90650 A21 1.99670 0.00003 0.00004 0.00017 0.00021 1.99690 A22 2.16236 -0.00001 -0.00013 -0.00044 -0.00057 2.16179 A23 2.12401 -0.00002 0.00009 0.00028 0.00037 2.12438 A24 1.99669 0.00003 0.00004 0.00017 0.00021 1.99690 A25 2.16236 -0.00001 -0.00013 -0.00044 -0.00057 2.16179 A26 2.12402 -0.00002 0.00009 0.00027 0.00037 2.12438 A27 1.85676 0.00001 -0.00012 0.00021 0.00008 1.85684 A28 1.89897 -0.00003 -0.00001 -0.00048 -0.00049 1.89848 A29 1.91871 -0.00002 0.00004 -0.00012 -0.00008 1.91863 A30 1.88609 0.00001 0.00003 0.00031 0.00034 1.88643 A31 1.96730 0.00004 -0.00001 0.00066 0.00065 1.96795 A32 1.93331 0.00000 0.00006 -0.00057 -0.00051 1.93279 A33 1.91077 0.00002 0.00001 0.00013 0.00014 1.91091 A34 1.90201 0.00001 -0.00012 0.00036 0.00024 1.90225 A35 1.90248 -0.00003 0.00013 -0.00044 -0.00031 1.90217 A36 1.94424 0.00000 -0.00007 -0.00016 -0.00023 1.94402 A37 1.93605 -0.00001 0.00000 0.00021 0.00020 1.93625 A38 1.86726 -0.00001 0.00006 -0.00011 -0.00006 1.86721 A39 1.91077 0.00002 0.00001 0.00013 0.00014 1.91091 A40 1.94424 0.00000 -0.00007 -0.00015 -0.00022 1.94402 A41 1.93605 -0.00001 0.00000 0.00021 0.00020 1.93625 A42 1.90201 0.00001 -0.00012 0.00036 0.00024 1.90225 A43 1.90247 -0.00003 0.00013 -0.00044 -0.00031 1.90216 A44 1.86728 -0.00001 0.00006 -0.00012 -0.00007 1.86721 A45 1.85678 0.00001 -0.00012 0.00020 0.00007 1.85685 A46 1.89895 -0.00003 -0.00001 -0.00047 -0.00048 1.89847 A47 1.91872 -0.00002 0.00004 -0.00012 -0.00008 1.91864 A48 1.88609 0.00001 0.00003 0.00031 0.00034 1.88643 A49 1.96730 0.00004 -0.00001 0.00066 0.00065 1.96795 A50 1.93330 0.00000 0.00006 -0.00057 -0.00051 1.93279 D1 1.80536 -0.00007 0.00021 -0.00729 -0.00707 1.79829 D2 -2.38137 0.00006 -0.00036 -0.00557 -0.00593 -2.38730 D3 -0.30774 -0.00015 -0.00014 -0.00810 -0.00824 -0.31598 D4 -1.80527 0.00006 -0.00021 0.00724 0.00702 -1.79825 D5 2.38146 -0.00006 0.00036 0.00552 0.00588 2.38734 D6 0.30781 0.00015 0.00014 0.00806 0.00820 0.31601 D7 0.00008 0.00000 0.00000 -0.00004 -0.00004 0.00004 D8 2.02330 0.00003 0.00026 -0.00047 -0.00021 2.02309 D9 -2.12120 -0.00005 0.00004 -0.00066 -0.00062 -2.12183 D10 -2.02312 -0.00003 -0.00026 0.00037 0.00010 -2.02301 D11 0.00010 0.00000 0.00000 -0.00006 -0.00006 0.00004 D12 2.13879 -0.00008 -0.00023 -0.00025 -0.00048 2.13831 D13 2.12133 0.00005 -0.00004 0.00059 0.00056 2.12188 D14 -2.13864 0.00008 0.00023 0.00017 0.00040 -2.13824 D15 0.00004 0.00000 0.00000 -0.00002 -0.00002 0.00002 D16 -0.18452 -0.00006 -0.00005 -0.00475 -0.00480 -0.18932 D17 -2.26242 -0.00013 -0.00007 -0.00543 -0.00549 -2.26791 D18 1.90555 -0.00011 -0.00011 -0.00538 -0.00548 1.90007 D19 -0.97482 0.00002 0.00000 0.00013 0.00013 -0.97469 D20 1.05331 0.00001 -0.00003 0.00036 0.00032 1.05363 D21 -3.10992 -0.00002 0.00006 -0.00072 -0.00067 -3.11058 D22 1.17096 0.00006 -0.00010 0.00126 0.00116 1.17212 D23 -3.08410 0.00006 -0.00013 0.00149 0.00135 -3.08274 D24 -0.96414 0.00002 -0.00004 0.00040 0.00036 -0.96377 D25 -3.01900 -0.00001 0.00008 0.00080 0.00088 -3.01813 D26 -0.99088 -0.00001 0.00005 0.00102 0.00107 -0.98980 D27 1.12908 -0.00004 0.00014 -0.00006 0.00008 1.12916 D28 0.18435 0.00007 0.00005 0.00484 0.00489 0.18925 D29 2.26225 0.00013 0.00007 0.00552 0.00558 2.26783 D30 -1.90570 0.00012 0.00010 0.00546 0.00556 -1.90013 D31 0.97475 -0.00002 0.00000 -0.00010 -0.00009 0.97466 D32 -1.05337 -0.00001 0.00003 -0.00033 -0.00029 -1.05366 D33 3.10987 0.00002 -0.00006 0.00075 0.00069 3.11056 D34 -1.17104 -0.00006 0.00010 -0.00122 -0.00111 -1.17215 D35 3.08403 -0.00006 0.00013 -0.00145 -0.00132 3.08271 D36 0.96408 -0.00002 0.00004 -0.00037 -0.00033 0.96375 D37 3.01892 0.00001 -0.00008 -0.00075 -0.00083 3.01809 D38 0.99080 0.00001 -0.00005 -0.00098 -0.00103 0.98977 D39 -1.12915 0.00004 -0.00014 0.00010 -0.00004 -1.12919 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 -3.12535 0.00003 0.00018 -0.00055 -0.00038 -3.12572 D42 3.12534 -0.00003 -0.00018 0.00056 0.00038 3.12572 D43 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D44 -1.02824 -0.00004 -0.00001 -0.00022 -0.00023 -1.02847 D45 1.00849 -0.00006 -0.00006 -0.00051 -0.00058 1.00792 D46 -3.13234 -0.00004 0.00003 -0.00059 -0.00056 -3.13290 D47 2.12920 -0.00001 0.00017 -0.00076 -0.00059 2.12861 D48 -2.11724 -0.00003 0.00011 -0.00105 -0.00094 -2.11818 D49 0.02511 -0.00001 0.00020 -0.00112 -0.00092 0.02419 D50 1.02825 0.00003 0.00001 0.00022 0.00022 1.02847 D51 -1.00850 0.00006 0.00006 0.00052 0.00058 -1.00792 D52 3.13232 0.00004 -0.00003 0.00059 0.00056 3.13289 D53 -2.12919 0.00001 -0.00017 0.00075 0.00058 -2.12861 D54 2.11725 0.00003 -0.00011 0.00105 0.00094 2.11819 D55 -0.02511 0.00001 -0.00020 0.00113 0.00092 -0.02419 D56 -1.05262 -0.00006 0.00006 -0.00066 -0.00060 -1.05321 D57 1.07778 -0.00003 -0.00010 -0.00053 -0.00063 1.07715 D58 3.10995 -0.00005 -0.00003 -0.00071 -0.00074 3.10921 D59 0.95658 -0.00006 -0.00008 -0.00050 -0.00057 0.95600 D60 3.08698 -0.00003 -0.00023 -0.00038 -0.00061 3.08637 D61 -1.16404 -0.00005 -0.00016 -0.00056 -0.00071 -1.16475 D62 3.11955 -0.00002 -0.00002 0.00016 0.00014 3.11968 D63 -1.03324 0.00001 -0.00018 0.00028 0.00010 -1.03314 D64 0.99893 0.00000 -0.00011 0.00010 -0.00001 0.99893 D65 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 D66 2.10490 0.00004 -0.00019 0.00043 0.00024 2.10514 D67 -2.10022 0.00002 -0.00017 0.00032 0.00015 -2.10007 D68 -2.10488 -0.00004 0.00019 -0.00045 -0.00026 -2.10514 D69 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D70 2.07807 -0.00001 0.00002 -0.00013 -0.00011 2.07797 D71 2.10026 -0.00002 0.00017 -0.00034 -0.00018 2.10009 D72 -2.07803 0.00001 -0.00002 0.00010 0.00008 -2.07796 D73 0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00001 D74 1.05261 0.00006 -0.00006 0.00066 0.00060 1.05321 D75 -0.95659 0.00006 0.00008 0.00051 0.00058 -0.95601 D76 -3.11956 0.00001 0.00003 -0.00016 -0.00013 -3.11969 D77 -1.07779 0.00003 0.00010 0.00053 0.00064 -1.07715 D78 -3.08699 0.00003 0.00023 0.00038 0.00062 -3.08637 D79 1.03323 -0.00001 0.00018 -0.00028 -0.00010 1.03314 D80 -3.10997 0.00005 0.00003 0.00072 0.00075 -3.10922 D81 1.16401 0.00005 0.00016 0.00057 0.00073 1.16474 D82 -0.99895 0.00000 0.00011 -0.00009 0.00002 -0.99893 Item Value Threshold Converged? Maximum Force 0.000420 0.000450 YES RMS Force 0.000085 0.000300 YES Maximum Displacement 0.021437 0.001800 NO RMS Displacement 0.002746 0.001200 NO Predicted change in Energy=-5.283147D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.496167 -0.950665 -0.022094 2 6 0 -3.349026 -0.172611 -1.171862 3 6 0 -3.349187 -1.727172 -1.172656 4 1 0 -1.615655 -0.951193 1.074352 5 1 0 -3.361217 0.235657 -2.187327 6 1 0 -3.361426 -2.134395 -2.188541 7 1 0 -0.427358 -0.950660 -0.270832 8 8 0 -2.101440 -2.095647 -0.585026 9 8 0 -2.101177 0.194998 -0.583911 10 6 0 -5.798375 -1.619482 -1.048390 11 6 0 -5.798229 -0.279894 -1.047690 12 6 0 -4.585223 0.345607 -0.391189 13 6 0 -4.506798 -0.173629 1.071575 14 6 0 -4.506972 -1.728236 1.070766 15 6 0 -4.585506 -2.245932 -0.392540 16 1 0 -6.598953 -2.224755 -1.465486 17 1 0 -6.598675 0.325989 -1.464154 18 1 0 -4.608772 1.439247 -0.413405 19 1 0 -3.602813 0.225236 1.543250 20 1 0 -3.603078 -2.127793 1.542027 21 1 0 -4.609296 -3.339543 -0.415890 22 1 0 -5.360473 -2.119589 1.633229 23 1 0 -5.360206 0.217331 1.634453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.315258 0.000000 3 C 2.315263 1.554562 0.000000 4 H 1.102938 2.942149 2.942163 0.000000 5 H 3.094190 1.094532 2.209615 3.885119 0.000000 6 H 3.094172 2.209613 1.094533 3.885120 2.370052 7 H 1.097371 3.154894 3.154892 1.794874 3.699707 8 O 1.412172 2.366202 1.427570 2.073474 3.096673 9 O 1.412169 1.427567 2.366198 2.073482 2.039680 10 C 4.473208 2.847454 2.454701 4.737910 3.267790 11 C 4.473200 2.454695 2.847462 4.737893 2.739268 12 C 3.370285 1.551188 2.536709 3.556380 2.176325 13 C 3.296027 2.524568 2.964816 2.993880 3.478550 14 C 3.296044 2.964825 2.524562 2.993914 3.973009 15 C 3.370306 2.536708 1.551186 3.556422 3.298246 16 H 5.453908 3.854808 3.300654 5.736375 4.130087 17 H 5.453895 3.300645 3.854817 5.736349 3.318474 18 H 3.943744 2.181811 3.491307 4.109303 2.480286 19 H 2.875935 2.755816 3.354456 2.356405 3.738407 20 H 2.875965 3.354470 2.755805 2.356470 4.421817 21 H 3.943778 3.491308 2.181813 4.109370 4.180639 22 H 4.363409 3.962977 3.474515 3.962468 4.913335 23 H 4.363389 3.474523 3.962973 3.962427 4.313038 6 7 8 9 10 6 H 0.000000 7 H 3.699675 0.000000 8 O 2.039688 2.052380 0.000000 9 O 3.096633 2.052370 2.290645 0.000000 10 C 2.739306 5.468065 3.756163 4.144557 0.000000 11 C 3.267831 5.468061 4.144546 3.756169 1.339588 12 C 3.298267 4.356907 3.488047 2.496059 2.401089 13 C 3.973014 4.364363 3.496316 2.943388 2.872789 14 C 3.478552 4.364374 2.943335 3.496375 2.484023 15 C 2.176335 4.356919 2.496041 3.488073 1.514473 16 H 3.318517 6.413977 4.584703 5.182892 1.086853 17 H 4.130133 6.413969 5.182886 4.584700 2.144340 18 H 4.180657 4.818319 4.337238 2.804507 3.342781 19 H 4.421809 3.841502 3.488578 2.603966 3.865240 20 H 3.738392 3.841522 2.603901 3.488650 3.433361 21 H 2.480293 4.818341 2.804501 4.337266 2.184622 22 H 4.313043 5.415485 3.942401 4.571219 2.762779 23 H 4.913352 5.415470 4.571161 3.942450 3.280781 11 12 13 14 15 11 C 0.000000 12 C 1.514474 0.000000 13 C 2.484023 1.554167 0.000000 14 C 2.872785 2.538554 1.554607 0.000000 15 C 2.401088 2.591540 2.538557 1.554169 0.000000 16 H 2.144340 3.437439 3.875682 3.324979 2.281585 17 H 1.086853 2.281585 3.324980 3.875678 3.437438 18 H 2.184622 1.094119 2.194751 3.499439 3.685312 19 H 3.433363 2.172941 1.094879 2.203814 3.289323 20 H 3.865236 3.289322 2.203813 1.094878 2.172941 21 H 3.342781 3.685312 3.499439 2.194750 1.094119 22 H 3.280768 3.282754 2.197949 1.094526 2.172620 23 H 2.762787 2.172620 1.094526 2.197949 3.282762 16 17 18 19 20 16 H 0.000000 17 H 2.550744 0.000000 18 H 4.300303 2.510604 0.000000 19 H 4.902225 4.246154 2.512823 0.000000 20 H 4.246152 4.902221 4.190335 2.353029 0.000000 21 H 2.510605 4.300303 4.778791 4.190333 2.512818 22 H 3.338701 4.136155 4.173618 2.931838 1.759780 23 H 4.136170 3.338710 2.500292 1.759776 2.931834 21 22 23 21 H 0.000000 22 H 2.500289 0.000000 23 H 4.173623 2.336921 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 2.295455 -0.000008 0.301722 2 6 0 0.427983 0.777302 -0.824669 3 6 0 0.427978 -0.777260 -0.824710 4 1 0 2.189977 -0.000017 1.399605 5 1 0 0.402783 1.185076 -1.840093 6 1 0 0.402812 -1.184976 -1.840159 7 1 0 3.361001 -0.000016 0.039357 8 8 0 1.683166 -1.145324 -0.252881 9 8 0 1.683198 1.145322 -0.252878 10 6 0 -2.019434 -0.669757 -0.669234 11 6 0 -2.019424 0.669831 -0.669183 12 6 0 -0.798201 1.295773 -0.028526 13 6 0 -0.701049 0.777254 1.433368 14 6 0 -0.701067 -0.777353 1.433313 15 6 0 -0.798224 -1.295767 -0.028621 16 1 0 -2.825209 -1.275313 -1.075780 17 1 0 -2.825187 1.275431 -1.075686 18 1 0 -0.822148 2.389400 -0.050969 19 1 0 0.208843 1.176439 1.893269 20 1 0 0.208814 -1.176590 1.893187 21 1 0 -0.822192 -2.389391 -0.051136 22 1 0 -1.547275 -1.168520 2.006817 23 1 0 -1.547243 1.168401 2.006908 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0126032 1.1808213 1.0815918 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 676.8584869459 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= 7.24D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\vrt114\University\Year 3\Transition metal comp labs\exercise2_exo_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000018 -0.000278 -0.000004 Ang= 0.03 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=164757679. 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) = -500.584874412 A.U. after 8 cycles NFock= 8 Conv=0.61D-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 0.000336826 -0.000001104 0.000483354 2 6 -0.000167075 -0.000019151 -0.000032442 3 6 -0.000166199 0.000018795 -0.000031415 4 1 -0.000118507 0.000000574 -0.000206928 5 1 0.000038359 0.000003150 0.000088593 6 1 0.000037984 -0.000003882 0.000088910 7 1 -0.000196485 -0.000000419 -0.000012936 8 8 0.000147898 -0.000245792 -0.000230331 9 8 0.000147007 0.000247573 -0.000228037 10 6 0.000027423 0.000069537 0.000015218 11 6 0.000027294 -0.000069524 0.000015235 12 6 0.000006618 -0.000027672 0.000019674 13 6 -0.000012802 -0.000063586 -0.000001981 14 6 -0.000013174 0.000063517 -0.000003072 15 6 0.000005802 0.000028208 0.000020781 16 1 0.000006304 -0.000049446 -0.000004605 17 1 0.000006243 0.000049513 -0.000004516 18 1 -0.000011809 -0.000041765 -0.000006154 19 1 -0.000070347 0.000016888 -0.000004928 20 1 -0.000070259 -0.000017073 -0.000004585 21 1 -0.000011664 0.000041741 -0.000006456 22 1 0.000025356 -0.000018339 0.000023460 23 1 0.000025207 0.000018256 0.000023160 ------------------------------------------------------------------- Cartesian Forces: Max 0.000483354 RMS 0.000109998 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000193510 RMS 0.000045042 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= -6.61D-06 DEPred=-5.28D-06 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 2.28D-02 DXNew= 8.4853D-01 6.8404D-02 Trust test= 1.25D+00 RLast= 2.28D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00365 0.00557 0.00616 0.01126 0.01609 Eigenvalues --- 0.01826 0.01987 0.02933 0.03135 0.03612 Eigenvalues --- 0.04185 0.04417 0.04612 0.04932 0.05008 Eigenvalues --- 0.05190 0.05242 0.05797 0.06549 0.06822 Eigenvalues --- 0.07392 0.07645 0.07761 0.07823 0.08190 Eigenvalues --- 0.08766 0.09067 0.09372 0.10279 0.10341 Eigenvalues --- 0.11826 0.12076 0.12230 0.15330 0.15987 Eigenvalues --- 0.16312 0.19036 0.20879 0.24062 0.24194 Eigenvalues --- 0.25735 0.25791 0.27771 0.27810 0.28556 Eigenvalues --- 0.30161 0.32494 0.32907 0.32929 0.32935 Eigenvalues --- 0.33145 0.33155 0.33299 0.33318 0.33805 Eigenvalues --- 0.34927 0.35794 0.36139 0.36215 0.37614 Eigenvalues --- 0.39394 0.43402 0.51927 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-9.26393255D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.44419 -0.38751 -0.07842 0.02174 Iteration 1 RMS(Cart)= 0.00233618 RMS(Int)= 0.00000743 Iteration 2 RMS(Cart)= 0.00000843 RMS(Int)= 0.00000314 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000314 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08425 -0.00019 0.00020 -0.00054 -0.00034 2.08391 R2 2.07373 -0.00019 0.00005 -0.00058 -0.00053 2.07320 R3 2.66862 0.00017 0.00028 0.00027 0.00055 2.66916 R4 2.66861 0.00018 0.00028 0.00027 0.00055 2.66916 R5 2.93770 0.00006 0.00114 0.00021 0.00134 2.93904 R6 2.06837 -0.00008 0.00027 -0.00029 -0.00003 2.06834 R7 2.69771 0.00012 -0.00023 -0.00002 -0.00024 2.69747 R8 2.93132 0.00004 0.00016 0.00022 0.00038 2.93170 R9 2.06837 -0.00008 0.00027 -0.00029 -0.00003 2.06834 R10 2.69772 0.00012 -0.00023 -0.00002 -0.00025 2.69747 R11 2.93132 0.00004 0.00016 0.00022 0.00038 2.93170 R12 2.53145 -0.00007 -0.00002 0.00012 0.00011 2.53156 R13 2.86194 -0.00005 -0.00023 -0.00033 -0.00056 2.86138 R14 2.05386 0.00002 -0.00020 0.00010 -0.00011 2.05375 R15 2.86194 -0.00005 -0.00023 -0.00033 -0.00056 2.86138 R16 2.05386 0.00002 -0.00020 0.00010 -0.00011 2.05375 R17 2.93695 0.00001 -0.00003 0.00018 0.00015 2.93710 R18 2.06759 -0.00004 0.00026 -0.00014 0.00012 2.06770 R19 2.93778 -0.00002 -0.00019 -0.00019 -0.00038 2.93740 R20 2.06902 -0.00005 0.00031 -0.00026 0.00005 2.06907 R21 2.06835 0.00000 0.00015 -0.00002 0.00013 2.06849 R22 2.93695 0.00001 -0.00003 0.00018 0.00015 2.93710 R23 2.06902 -0.00005 0.00031 -0.00026 0.00005 2.06907 R24 2.06835 0.00000 0.00015 -0.00002 0.00014 2.06849 R25 2.06758 -0.00004 0.00026 -0.00014 0.00012 2.06770 A1 1.90800 0.00010 0.00098 0.00050 0.00148 1.90948 A2 1.92779 -0.00002 0.00026 -0.00006 0.00020 1.92799 A3 1.92780 -0.00002 0.00025 -0.00007 0.00018 1.92798 A4 1.90403 -0.00003 -0.00053 -0.00002 -0.00054 1.90350 A5 1.90402 -0.00003 -0.00052 -0.00001 -0.00052 1.90350 A6 1.89185 0.00001 -0.00048 -0.00035 -0.00084 1.89100 A7 1.95253 0.00001 0.00048 -0.00013 0.00035 1.95288 A8 1.83155 0.00004 -0.00025 -0.00006 -0.00031 1.83124 A9 1.91161 -0.00003 -0.00020 -0.00010 -0.00030 1.91131 A10 1.87108 -0.00005 -0.00039 -0.00056 -0.00095 1.87013 A11 1.91073 0.00001 0.00005 -0.00004 0.00001 1.91074 A12 1.98592 0.00003 0.00033 0.00089 0.00122 1.98714 A13 1.95253 0.00001 0.00048 -0.00013 0.00035 1.95288 A14 1.83155 0.00004 -0.00025 -0.00006 -0.00032 1.83124 A15 1.91161 -0.00003 -0.00020 -0.00010 -0.00030 1.91131 A16 1.87108 -0.00005 -0.00040 -0.00056 -0.00096 1.87013 A17 1.91075 0.00001 0.00004 -0.00005 -0.00001 1.91074 A18 1.98590 0.00003 0.00034 0.00090 0.00125 1.98715 A19 1.90650 -0.00005 -0.00017 -0.00089 -0.00108 1.90542 A20 1.90650 -0.00005 -0.00017 -0.00089 -0.00108 1.90542 A21 1.99690 0.00001 0.00006 -0.00001 0.00005 1.99696 A22 2.16179 0.00004 -0.00019 0.00011 -0.00008 2.16171 A23 2.12438 -0.00005 0.00013 -0.00010 0.00004 2.12442 A24 1.99690 0.00001 0.00007 -0.00001 0.00005 1.99696 A25 2.16179 0.00004 -0.00019 0.00011 -0.00008 2.16171 A26 2.12438 -0.00005 0.00013 -0.00010 0.00003 2.12442 A27 1.85684 -0.00001 0.00016 -0.00049 -0.00032 1.85652 A28 1.89848 0.00006 -0.00019 0.00092 0.00073 1.89921 A29 1.91863 -0.00002 -0.00008 0.00001 -0.00008 1.91855 A30 1.88643 -0.00002 0.00009 -0.00024 -0.00015 1.88628 A31 1.96795 -0.00001 0.00034 -0.00014 0.00020 1.96815 A32 1.93279 0.00000 -0.00032 -0.00003 -0.00035 1.93245 A33 1.91091 -0.00001 0.00006 -0.00003 0.00004 1.91095 A34 1.90225 0.00000 0.00024 -0.00012 0.00012 1.90237 A35 1.90217 0.00001 -0.00029 0.00026 -0.00003 1.90214 A36 1.94402 0.00002 -0.00003 0.00028 0.00025 1.94427 A37 1.93625 0.00001 0.00006 0.00000 0.00007 1.93632 A38 1.86721 -0.00002 -0.00005 -0.00041 -0.00046 1.86674 A39 1.91091 -0.00001 0.00006 -0.00003 0.00004 1.91095 A40 1.94402 0.00002 -0.00003 0.00029 0.00025 1.94427 A41 1.93625 0.00001 0.00007 0.00000 0.00007 1.93632 A42 1.90225 0.00000 0.00024 -0.00012 0.00012 1.90237 A43 1.90216 0.00001 -0.00029 0.00027 -0.00002 1.90214 A44 1.86721 -0.00002 -0.00006 -0.00042 -0.00047 1.86674 A45 1.85685 -0.00001 0.00016 -0.00049 -0.00033 1.85651 A46 1.89847 0.00006 -0.00019 0.00092 0.00074 1.89921 A47 1.91864 -0.00002 -0.00009 0.00000 -0.00008 1.91855 A48 1.88643 -0.00002 0.00009 -0.00024 -0.00015 1.88628 A49 1.96795 -0.00001 0.00035 -0.00014 0.00020 1.96815 A50 1.93279 0.00000 -0.00032 -0.00003 -0.00035 1.93244 D1 1.79829 -0.00009 -0.00352 -0.00655 -0.01008 1.78821 D2 -2.38730 -0.00001 -0.00249 -0.00598 -0.00847 -2.39577 D3 -0.31598 -0.00006 -0.00369 -0.00620 -0.00988 -0.32586 D4 -1.79825 0.00009 0.00350 0.00652 0.01003 -1.78822 D5 2.38734 0.00001 0.00247 0.00595 0.00842 2.39575 D6 0.31601 0.00006 0.00367 0.00618 0.00984 0.32585 D7 0.00004 0.00000 -0.00002 -0.00003 -0.00005 -0.00001 D8 2.02309 -0.00004 -0.00040 -0.00079 -0.00119 2.02190 D9 -2.12183 0.00000 -0.00026 0.00020 -0.00006 -2.12188 D10 -2.02301 0.00004 0.00035 0.00073 0.00108 -2.02193 D11 0.00004 0.00000 -0.00003 -0.00003 -0.00006 -0.00002 D12 2.13831 0.00004 0.00012 0.00095 0.00107 2.13938 D13 2.12188 0.00000 0.00022 -0.00024 -0.00002 2.12186 D14 -2.13824 -0.00004 -0.00016 -0.00100 -0.00116 -2.13941 D15 0.00002 0.00000 -0.00001 -0.00002 -0.00003 -0.00001 D16 -0.18932 -0.00003 -0.00218 -0.00364 -0.00582 -0.19514 D17 -2.26791 -0.00004 -0.00242 -0.00319 -0.00561 -2.27352 D18 1.90007 -0.00003 -0.00241 -0.00331 -0.00572 1.89435 D19 -0.97469 -0.00001 0.00007 -0.00037 -0.00030 -0.97499 D20 1.05363 -0.00001 0.00016 -0.00045 -0.00029 1.05335 D21 -3.11058 0.00001 -0.00040 0.00010 -0.00030 -3.11089 D22 1.17212 -0.00001 0.00057 -0.00063 -0.00006 1.17206 D23 -3.08274 -0.00001 0.00066 -0.00071 -0.00005 -3.08279 D24 -0.96377 0.00002 0.00010 -0.00016 -0.00006 -0.96384 D25 -3.01813 -0.00006 0.00032 -0.00078 -0.00046 -3.01859 D26 -0.98980 -0.00005 0.00041 -0.00086 -0.00045 -0.99025 D27 1.12916 -0.00003 -0.00015 -0.00032 -0.00046 1.12870 D28 0.18925 0.00003 0.00223 0.00370 0.00592 0.19517 D29 2.26783 0.00004 0.00246 0.00325 0.00571 2.27354 D30 -1.90013 0.00003 0.00245 0.00336 0.00581 -1.89433 D31 0.97466 0.00001 -0.00005 0.00040 0.00034 0.97500 D32 -1.05366 0.00001 -0.00015 0.00047 0.00032 -1.05334 D33 3.11056 -0.00001 0.00041 -0.00008 0.00033 3.11090 D34 -1.17215 0.00001 -0.00055 0.00066 0.00011 -1.17204 D35 3.08271 0.00000 -0.00065 0.00074 0.00009 3.08280 D36 0.96375 -0.00002 -0.00008 0.00018 0.00010 0.96385 D37 3.01809 0.00006 -0.00029 0.00081 0.00052 3.01861 D38 0.98977 0.00005 -0.00039 0.00089 0.00050 0.99027 D39 -1.12919 0.00003 0.00017 0.00034 0.00051 -1.12869 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 -3.12572 0.00000 -0.00036 -0.00012 -0.00048 -3.12621 D42 3.12572 0.00000 0.00037 0.00012 0.00048 3.12621 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 -1.02847 -0.00004 -0.00010 -0.00048 -0.00058 -1.02906 D45 1.00792 0.00002 -0.00019 0.00022 0.00003 1.00795 D46 -3.13290 0.00000 -0.00030 -0.00008 -0.00038 -3.13328 D47 2.12861 -0.00004 -0.00045 -0.00060 -0.00106 2.12756 D48 -2.11818 0.00002 -0.00054 0.00010 -0.00044 -2.11863 D49 0.02419 0.00000 -0.00065 -0.00020 -0.00085 0.02334 D50 1.02847 0.00004 0.00010 0.00048 0.00058 1.02906 D51 -1.00792 -0.00002 0.00019 -0.00022 -0.00003 -1.00795 D52 3.13289 0.00000 0.00030 0.00009 0.00039 3.13328 D53 -2.12861 0.00004 0.00045 0.00060 0.00105 -2.12756 D54 2.11819 -0.00002 0.00054 -0.00010 0.00044 2.11862 D55 -0.02419 0.00000 0.00065 0.00020 0.00085 -0.02334 D56 -1.05321 0.00000 -0.00032 0.00042 0.00010 -1.05312 D57 1.07715 0.00002 -0.00017 0.00067 0.00051 1.07766 D58 3.10921 -0.00001 -0.00025 0.00026 0.00001 3.10922 D59 0.95600 0.00001 -0.00018 0.00020 0.00002 0.95602 D60 3.08637 0.00003 -0.00002 0.00045 0.00043 3.08680 D61 -1.16475 0.00000 -0.00011 0.00004 -0.00007 -1.16482 D62 3.11968 -0.00001 0.00011 -0.00017 -0.00006 3.11962 D63 -1.03314 0.00000 0.00026 0.00009 0.00035 -1.03278 D64 0.99893 -0.00002 0.00017 -0.00032 -0.00015 0.99878 D65 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D66 2.10514 0.00000 0.00032 0.00001 0.00033 2.10548 D67 -2.10007 -0.00001 0.00027 -0.00032 -0.00005 -2.10013 D68 -2.10514 0.00000 -0.00033 -0.00002 -0.00035 -2.10549 D69 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 D70 2.07797 -0.00001 -0.00006 -0.00034 -0.00039 2.07757 D71 2.10009 0.00001 -0.00028 0.00031 0.00002 2.10011 D72 -2.07796 0.00001 0.00004 0.00032 0.00036 -2.07759 D73 0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 D74 1.05321 0.00000 0.00032 -0.00041 -0.00009 1.05312 D75 -0.95601 -0.00001 0.00018 -0.00019 0.00000 -0.95601 D76 -3.11969 0.00001 -0.00010 0.00017 0.00007 -3.11962 D77 -1.07715 -0.00002 0.00017 -0.00067 -0.00051 -1.07765 D78 -3.08637 -0.00003 0.00003 -0.00045 -0.00042 -3.08679 D79 1.03314 0.00000 -0.00026 -0.00009 -0.00035 1.03279 D80 -3.10922 0.00001 0.00026 -0.00026 0.00000 -3.10921 D81 1.16474 0.00000 0.00012 -0.00003 0.00009 1.16484 D82 -0.99893 0.00002 -0.00016 0.00033 0.00016 -0.99877 Item Value Threshold Converged? Maximum Force 0.000194 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.020011 0.001800 NO RMS Displacement 0.002338 0.001200 NO Predicted change in Energy=-2.804149D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.498501 -0.950684 -0.021341 2 6 0 -3.348893 -0.172249 -1.173293 3 6 0 -3.349061 -1.727522 -1.174101 4 1 0 -1.626245 -0.951248 1.073993 5 1 0 -3.362154 0.236373 -2.188586 6 1 0 -3.362422 -2.135086 -2.189818 7 1 0 -0.428477 -0.950670 -0.263526 8 8 0 -2.100005 -2.095532 -0.589287 9 8 0 -2.099769 0.194886 -0.588076 10 6 0 -5.797734 -1.619516 -1.047533 11 6 0 -5.797592 -0.279871 -1.046843 12 6 0 -4.584533 0.345589 -0.391089 13 6 0 -4.505574 -0.173719 1.071706 14 6 0 -4.505733 -1.728125 1.070903 15 6 0 -4.584806 -2.245907 -0.392426 16 1 0 -6.598317 -2.224689 -1.464615 17 1 0 -6.598047 0.325901 -1.463299 18 1 0 -4.608143 1.439299 -0.412880 19 1 0 -3.601654 0.225423 1.543328 20 1 0 -3.601891 -2.127940 1.542104 21 1 0 -4.608644 -3.339589 -0.415344 22 1 0 -5.359032 -2.119581 1.633742 23 1 0 -5.358800 0.217329 1.634939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.314499 0.000000 3 C 2.314499 1.555273 0.000000 4 H 1.102758 2.936775 2.936771 0.000000 5 H 3.095038 1.094518 2.210483 3.881784 0.000000 6 H 3.095044 2.210483 1.094517 3.881784 2.371460 7 H 1.097089 3.156334 3.156336 1.795440 3.704239 8 O 1.412461 2.366390 1.427438 2.073725 3.096540 9 O 1.412460 1.427438 2.366391 2.073722 2.038865 10 C 4.470325 2.847317 2.454319 4.727449 3.267779 11 C 4.470327 2.454322 2.847313 4.727454 2.738877 12 C 3.367586 1.551388 2.537181 3.546790 2.176496 13 C 3.292555 2.525457 2.965716 2.982465 3.479237 14 C 3.292546 2.965711 2.525457 2.982449 3.973827 15 C 3.367579 2.537181 1.551388 3.546775 3.298907 16 H 5.451078 3.854365 3.299884 5.726053 4.129614 17 H 5.451081 3.299887 3.854360 5.726061 3.317388 18 H 3.941471 2.181977 3.491919 4.100880 2.480454 19 H 2.873095 2.757183 3.355922 2.346715 3.739607 20 H 2.873072 3.355908 2.757178 2.346681 4.423291 21 H 3.941458 3.491919 2.181976 4.100854 4.181582 22 H 4.359968 3.963862 3.475295 3.951205 4.914085 23 H 4.359980 3.475293 3.963862 3.951228 4.313503 6 7 8 9 10 6 H 0.000000 7 H 3.704251 0.000000 8 O 2.038862 2.052032 0.000000 9 O 3.096553 2.052035 2.290419 0.000000 10 C 2.738863 5.467260 3.756298 4.144647 0.000000 11 C 3.267762 5.467261 4.144650 3.756295 1.339645 12 C 3.298899 4.355383 3.488729 2.497112 2.400919 13 C 3.973826 4.359956 3.498431 2.945954 2.872486 14 C 3.479235 4.359949 2.945971 3.498407 2.483714 15 C 2.176493 4.355379 2.497118 3.488719 1.514175 16 H 3.317373 6.413475 4.584505 5.182624 1.086796 17 H 4.129596 6.413477 5.182626 4.584505 2.144297 18 H 4.181574 4.817039 4.337845 2.805565 3.342792 19 H 4.423303 3.836270 3.491393 2.607580 3.865116 20 H 3.739604 3.836251 2.607592 3.491355 3.433139 21 H 2.480454 4.817030 2.805566 4.337834 2.184547 22 H 4.313502 5.410762 3.945084 4.573405 2.762564 23 H 4.914077 5.410774 4.573428 3.945071 3.280597 11 12 13 14 15 11 C 0.000000 12 C 1.514175 0.000000 13 C 2.483712 1.554247 0.000000 14 C 2.872488 2.538488 1.554406 0.000000 15 C 2.400918 2.591497 2.538488 1.554247 0.000000 16 H 2.144297 3.437166 3.875432 3.324806 2.281286 17 H 1.086796 2.281285 3.324803 3.875434 3.437166 18 H 2.184546 1.094181 2.194616 3.499239 3.685336 19 H 3.433139 2.173121 1.094903 2.203836 3.289560 20 H 3.865114 3.289555 2.203837 1.094903 2.173119 21 H 3.342792 3.685336 3.499239 2.194615 1.094181 22 H 3.280610 3.282812 2.197875 1.094598 2.172726 23 H 2.762553 2.172724 1.094598 2.197874 3.282805 16 17 18 19 20 16 H 0.000000 17 H 2.550590 0.000000 18 H 4.300203 2.510529 0.000000 19 H 4.902117 4.245971 2.512620 0.000000 20 H 4.245974 4.902116 4.190429 2.353363 0.000000 21 H 2.510532 4.300204 4.778888 4.190433 2.512618 22 H 3.338666 4.136086 4.173502 2.931825 1.759549 23 H 4.136072 3.338653 2.500052 1.759551 2.931831 21 22 23 21 H 0.000000 22 H 2.500051 0.000000 23 H 4.173495 2.336910 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 2.292405 0.000005 0.305532 2 6 0 0.428501 0.777628 -0.824986 3 6 0 0.428503 -0.777645 -0.824970 4 1 0 2.177554 0.000008 1.402293 5 1 0 0.403253 1.185711 -1.840269 6 1 0 0.403242 -1.185749 -1.840243 7 1 0 3.359506 0.000007 0.050777 8 8 0 1.684393 -1.145209 -0.254693 9 8 0 1.684381 1.145209 -0.254697 10 6 0 -2.018524 -0.669837 -0.669665 11 6 0 -2.018528 0.669807 -0.669684 12 6 0 -0.797911 1.295747 -0.028575 13 6 0 -0.701692 0.777223 1.433464 14 6 0 -0.701682 -0.777184 1.433485 15 6 0 -0.797903 -1.295750 -0.028539 16 1 0 -2.823888 -1.275318 -1.076981 17 1 0 -2.823896 1.275272 -1.077017 18 1 0 -0.821902 2.389442 -0.050665 19 1 0 0.207667 1.176713 1.894209 20 1 0 0.207686 -1.176651 1.894233 21 1 0 -0.821883 -2.389446 -0.050597 22 1 0 -1.548257 -1.168434 2.006528 23 1 0 -1.548279 1.168476 2.006487 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0116705 1.1810108 1.0819973 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 676.8605288775 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= 7.25D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\vrt114\University\Year 3\Transition metal comp labs\exercise2_exo_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000021 0.000261 -0.000004 Ang= 0.03 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=164757679. 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) = -500.584878294 A.U. after 8 cycles NFock= 8 Conv=0.70D-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 0.000115434 -0.000000620 0.000181318 2 6 -0.000230517 -0.000231951 -0.000079062 3 6 -0.000230154 0.000232259 -0.000079555 4 1 -0.000002535 -0.000000035 -0.000136990 5 1 -0.000024003 -0.000035115 0.000094541 6 1 -0.000023863 0.000035157 0.000094445 7 1 -0.000105959 0.000000170 0.000065390 8 8 0.000232859 -0.000114629 -0.000024904 9 8 0.000233197 0.000114858 -0.000025734 10 6 -0.000065506 0.000171307 -0.000041664 11 6 -0.000065649 -0.000171105 -0.000041867 12 6 0.000150882 0.000078924 0.000070491 13 6 0.000002662 0.000031699 0.000009796 14 6 0.000002994 -0.000032066 0.000009779 15 6 0.000150989 -0.000079189 0.000070867 16 1 -0.000029911 -0.000068831 -0.000015093 17 1 -0.000029890 0.000068745 -0.000015082 18 1 -0.000019720 -0.000078783 -0.000027208 19 1 -0.000059678 0.000002920 -0.000020349 20 1 -0.000059818 -0.000002607 -0.000020304 21 1 -0.000019819 0.000078794 -0.000027267 22 1 0.000038905 0.000003001 -0.000020867 23 1 0.000039100 -0.000002906 -0.000020683 ------------------------------------------------------------------- Cartesian Forces: Max 0.000233197 RMS 0.000096602 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000241651 RMS 0.000043872 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= -3.88D-06 DEPred=-2.80D-06 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 2.78D-02 DXNew= 8.4853D-01 8.3298D-02 Trust test= 1.38D+00 RLast= 2.78D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00345 0.00365 0.00616 0.01128 0.01610 Eigenvalues --- 0.01827 0.01987 0.02954 0.03134 0.03612 Eigenvalues --- 0.04184 0.04418 0.04650 0.04931 0.04982 Eigenvalues --- 0.05193 0.05299 0.05810 0.06549 0.06778 Eigenvalues --- 0.07416 0.07646 0.07763 0.07817 0.08178 Eigenvalues --- 0.08615 0.08832 0.09491 0.10268 0.10479 Eigenvalues --- 0.11817 0.12078 0.12224 0.15415 0.15988 Eigenvalues --- 0.16316 0.19031 0.22215 0.24194 0.24638 Eigenvalues --- 0.25790 0.25999 0.27810 0.27838 0.28785 Eigenvalues --- 0.30622 0.32303 0.32907 0.32929 0.32940 Eigenvalues --- 0.33145 0.33180 0.33299 0.33384 0.33811 Eigenvalues --- 0.34539 0.35880 0.36121 0.36215 0.37521 Eigenvalues --- 0.39378 0.46296 0.52341 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-5.83531864D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.65963 -0.82604 0.12503 0.03743 0.00395 Iteration 1 RMS(Cart)= 0.00196241 RMS(Int)= 0.00000516 Iteration 2 RMS(Cart)= 0.00000595 RMS(Int)= 0.00000201 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000201 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08391 -0.00014 -0.00045 -0.00001 -0.00045 2.08346 R2 2.07320 -0.00012 -0.00047 -0.00006 -0.00053 2.07266 R3 2.66916 0.00004 0.00048 -0.00011 0.00036 2.66953 R4 2.66916 0.00004 0.00048 -0.00011 0.00037 2.66953 R5 2.93904 -0.00016 0.00033 -0.00042 -0.00009 2.93895 R6 2.06834 -0.00010 -0.00015 -0.00010 -0.00025 2.06809 R7 2.69747 0.00024 0.00015 0.00037 0.00052 2.69799 R8 2.93170 -0.00003 0.00014 -0.00021 -0.00007 2.93162 R9 2.06834 -0.00010 -0.00015 -0.00010 -0.00025 2.06809 R10 2.69747 0.00024 0.00015 0.00037 0.00052 2.69799 R11 2.93170 -0.00003 0.00014 -0.00021 -0.00007 2.93163 R12 2.53156 -0.00010 0.00000 -0.00007 -0.00007 2.53149 R13 2.86138 0.00010 -0.00019 0.00039 0.00021 2.86158 R14 2.05375 0.00007 0.00001 0.00010 0.00010 2.05385 R15 2.86138 0.00010 -0.00019 0.00039 0.00021 2.86158 R16 2.05375 0.00007 0.00001 0.00009 0.00010 2.05385 R17 2.93710 -0.00004 0.00004 -0.00014 -0.00010 2.93700 R18 2.06770 -0.00008 -0.00004 -0.00008 -0.00012 2.06758 R19 2.93740 0.00002 -0.00021 0.00012 -0.00009 2.93731 R20 2.06907 -0.00006 -0.00008 0.00003 -0.00004 2.06902 R21 2.06849 -0.00004 0.00004 -0.00009 -0.00005 2.06844 R22 2.93710 -0.00004 0.00003 -0.00014 -0.00010 2.93700 R23 2.06907 -0.00006 -0.00008 0.00003 -0.00004 2.06902 R24 2.06849 -0.00004 0.00004 -0.00009 -0.00005 2.06844 R25 2.06770 -0.00008 -0.00004 -0.00008 -0.00012 2.06759 A1 1.90948 -0.00001 0.00105 -0.00045 0.00059 1.91008 A2 1.92799 0.00001 -0.00007 0.00040 0.00034 1.92833 A3 1.92798 0.00001 -0.00007 0.00040 0.00033 1.92832 A4 1.90350 0.00001 -0.00029 0.00006 -0.00022 1.90327 A5 1.90350 0.00001 -0.00028 0.00006 -0.00022 1.90328 A6 1.89100 -0.00002 -0.00036 -0.00048 -0.00085 1.89015 A7 1.95288 -0.00001 0.00015 -0.00005 0.00010 1.95298 A8 1.83124 0.00001 -0.00004 -0.00014 -0.00018 1.83106 A9 1.91131 0.00002 -0.00013 0.00011 -0.00002 1.91129 A10 1.87013 -0.00001 -0.00060 0.00018 -0.00042 1.86971 A11 1.91074 -0.00002 0.00003 -0.00041 -0.00038 1.91036 A12 1.98714 0.00001 0.00058 0.00032 0.00091 1.98805 A13 1.95288 -0.00001 0.00015 -0.00005 0.00011 1.95298 A14 1.83124 0.00001 -0.00004 -0.00014 -0.00018 1.83106 A15 1.91131 0.00002 -0.00013 0.00011 -0.00002 1.91129 A16 1.87013 -0.00001 -0.00060 0.00018 -0.00042 1.86970 A17 1.91074 -0.00002 0.00002 -0.00041 -0.00039 1.91035 A18 1.98715 0.00001 0.00060 0.00032 0.00092 1.98807 A19 1.90542 -0.00001 -0.00068 -0.00027 -0.00096 1.90445 A20 1.90542 -0.00001 -0.00068 -0.00027 -0.00096 1.90445 A21 1.99696 -0.00001 -0.00003 -0.00004 -0.00006 1.99689 A22 2.16171 0.00005 0.00021 0.00004 0.00025 2.16195 A23 2.12442 -0.00003 -0.00018 0.00000 -0.00018 2.12424 A24 1.99696 -0.00001 -0.00003 -0.00004 -0.00006 1.99689 A25 2.16171 0.00005 0.00021 0.00004 0.00025 2.16196 A26 2.12442 -0.00003 -0.00018 0.00000 -0.00018 2.12424 A27 1.85652 0.00000 -0.00022 0.00001 -0.00021 1.85631 A28 1.89921 0.00000 0.00053 -0.00016 0.00037 1.89958 A29 1.91855 0.00001 -0.00003 0.00002 -0.00001 1.91855 A30 1.88628 0.00002 -0.00010 0.00006 -0.00004 1.88624 A31 1.96815 -0.00003 -0.00008 -0.00007 -0.00015 1.96801 A32 1.93245 0.00001 -0.00008 0.00013 0.00004 1.93249 A33 1.91095 -0.00002 -0.00002 0.00001 -0.00001 1.91094 A34 1.90237 0.00000 0.00002 0.00006 0.00008 1.90245 A35 1.90214 0.00000 0.00006 -0.00022 -0.00016 1.90198 A36 1.94427 0.00001 0.00022 0.00006 0.00028 1.94455 A37 1.93632 0.00002 0.00008 0.00002 0.00009 1.93641 A38 1.86674 -0.00001 -0.00036 0.00007 -0.00029 1.86645 A39 1.91095 -0.00002 -0.00002 0.00001 -0.00001 1.91094 A40 1.94427 0.00001 0.00022 0.00006 0.00028 1.94455 A41 1.93632 0.00002 0.00008 0.00002 0.00009 1.93642 A42 1.90237 0.00000 0.00002 0.00006 0.00008 1.90245 A43 1.90214 0.00000 0.00006 -0.00022 -0.00016 1.90199 A44 1.86674 -0.00001 -0.00037 0.00007 -0.00030 1.86644 A45 1.85651 0.00000 -0.00022 0.00001 -0.00021 1.85630 A46 1.89921 0.00000 0.00053 -0.00016 0.00037 1.89958 A47 1.91855 0.00001 -0.00003 0.00002 -0.00001 1.91854 A48 1.88628 0.00002 -0.00010 0.00006 -0.00004 1.88624 A49 1.96815 -0.00003 -0.00008 -0.00007 -0.00015 1.96801 A50 1.93244 0.00001 -0.00008 0.00013 0.00005 1.93249 D1 1.78821 -0.00003 -0.00513 -0.00302 -0.00816 1.78005 D2 -2.39577 -0.00003 -0.00407 -0.00329 -0.00736 -2.40313 D3 -0.32586 -0.00003 -0.00477 -0.00346 -0.00823 -0.33410 D4 -1.78822 0.00003 0.00511 0.00303 0.00814 -1.78008 D5 2.39575 0.00003 0.00405 0.00330 0.00734 2.40309 D6 0.32585 0.00003 0.00476 0.00346 0.00822 0.33407 D7 -0.00001 0.00000 -0.00002 0.00000 -0.00002 -0.00003 D8 2.02190 0.00000 -0.00068 0.00011 -0.00057 2.02133 D9 -2.12188 0.00002 -0.00006 0.00048 0.00041 -2.12147 D10 -2.02193 0.00000 0.00063 -0.00011 0.00053 -2.02140 D11 -0.00002 0.00000 -0.00003 0.00000 -0.00002 -0.00004 D12 2.13938 0.00003 0.00059 0.00037 0.00096 2.14034 D13 2.12186 -0.00002 0.00003 -0.00047 -0.00044 2.12143 D14 -2.13941 -0.00003 -0.00063 -0.00036 -0.00099 -2.14040 D15 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00002 D16 -0.19514 -0.00002 -0.00281 -0.00209 -0.00490 -0.20004 D17 -2.27352 -0.00002 -0.00268 -0.00205 -0.00473 -2.27825 D18 1.89435 0.00001 -0.00267 -0.00186 -0.00453 1.88982 D19 -0.97499 -0.00001 -0.00024 0.00003 -0.00021 -0.97521 D20 1.05335 0.00001 -0.00021 0.00002 -0.00019 1.05316 D21 -3.11089 0.00002 0.00000 0.00009 0.00009 -3.11079 D22 1.17206 -0.00002 -0.00012 -0.00023 -0.00034 1.17171 D23 -3.08279 -0.00001 -0.00009 -0.00023 -0.00032 -3.08311 D24 -0.96384 0.00001 0.00013 -0.00016 -0.00003 -0.96387 D25 -3.01859 -0.00004 -0.00047 -0.00008 -0.00055 -3.01914 D26 -0.99025 -0.00002 -0.00044 -0.00008 -0.00052 -0.99078 D27 1.12870 -0.00001 -0.00023 -0.00001 -0.00024 1.12846 D28 0.19517 0.00002 0.00286 0.00208 0.00494 0.20010 D29 2.27354 0.00002 0.00273 0.00204 0.00477 2.27831 D30 -1.89433 -0.00001 0.00271 0.00185 0.00456 -1.88977 D31 0.97500 0.00001 0.00026 -0.00003 0.00023 0.97523 D32 -1.05334 -0.00001 0.00023 -0.00002 0.00020 -1.05313 D33 3.11090 -0.00002 0.00001 -0.00010 -0.00009 3.11081 D34 -1.17204 0.00002 0.00014 0.00022 0.00036 -1.17168 D35 3.08280 0.00001 0.00011 0.00023 0.00033 3.08314 D36 0.96385 -0.00001 -0.00011 0.00016 0.00005 0.96390 D37 3.01861 0.00004 0.00049 0.00007 0.00057 3.01917 D38 0.99027 0.00002 0.00046 0.00008 0.00054 0.99081 D39 -1.12869 0.00001 0.00025 0.00001 0.00025 -1.12843 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 -3.12621 -0.00001 -0.00024 0.00004 -0.00020 -3.12641 D42 3.12621 0.00001 0.00024 -0.00004 0.00020 3.12641 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 -1.02906 0.00001 -0.00034 0.00012 -0.00021 -1.02927 D45 1.00795 0.00002 0.00012 -0.00003 0.00009 1.00804 D46 -3.13328 0.00002 -0.00011 0.00013 0.00003 -3.13325 D47 2.12756 0.00000 -0.00058 0.00016 -0.00041 2.12715 D48 -2.11863 0.00001 -0.00012 0.00001 -0.00011 -2.11873 D49 0.02334 0.00001 -0.00035 0.00017 -0.00017 0.02316 D50 1.02906 -0.00001 0.00034 -0.00013 0.00021 1.02926 D51 -1.00795 -0.00002 -0.00012 0.00002 -0.00009 -1.00804 D52 3.13328 -0.00002 0.00011 -0.00014 -0.00002 3.13326 D53 -2.12756 0.00000 0.00057 -0.00016 0.00041 -2.12715 D54 2.11862 -0.00001 0.00012 -0.00001 0.00011 2.11873 D55 -0.02334 -0.00001 0.00035 -0.00017 0.00018 -0.02316 D56 -1.05312 0.00001 0.00015 0.00004 0.00019 -1.05293 D57 1.07766 0.00001 0.00042 0.00015 0.00057 1.07823 D58 3.10922 0.00000 0.00003 0.00015 0.00018 3.10941 D59 0.95602 0.00002 0.00011 0.00000 0.00012 0.95614 D60 3.08680 0.00002 0.00039 0.00011 0.00050 3.08730 D61 -1.16482 0.00001 0.00000 0.00011 0.00011 -1.16472 D62 3.11962 0.00000 -0.00010 0.00004 -0.00007 3.11956 D63 -1.03278 0.00000 0.00017 0.00015 0.00032 -1.03247 D64 0.99878 -0.00001 -0.00022 0.00015 -0.00008 0.99870 D65 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 D66 2.10548 0.00000 0.00015 0.00012 0.00027 2.10575 D67 -2.10013 0.00000 -0.00012 0.00026 0.00014 -2.09998 D68 -2.10549 0.00000 -0.00016 -0.00011 -0.00027 -2.10576 D69 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 D70 2.07757 0.00000 -0.00027 0.00015 -0.00012 2.07745 D71 2.10011 0.00000 0.00010 -0.00025 -0.00014 2.09997 D72 -2.07759 0.00000 0.00026 -0.00014 0.00013 -2.07747 D73 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 D74 1.05312 -0.00001 -0.00015 -0.00005 -0.00020 1.05293 D75 -0.95601 -0.00002 -0.00011 -0.00001 -0.00012 -0.95613 D76 -3.11962 0.00000 0.00011 -0.00004 0.00006 -3.11956 D77 -1.07765 -0.00001 -0.00042 -0.00016 -0.00058 -1.07823 D78 -3.08679 -0.00002 -0.00038 -0.00012 -0.00050 -3.08729 D79 1.03279 0.00000 -0.00017 -0.00015 -0.00032 1.03247 D80 -3.10921 0.00000 -0.00003 -0.00016 -0.00019 -3.10940 D81 1.16484 -0.00001 0.00001 -0.00012 -0.00011 1.16473 D82 -0.99877 0.00001 0.00023 -0.00015 0.00007 -0.99870 Item Value Threshold Converged? Maximum Force 0.000242 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.015893 0.001800 NO RMS Displacement 0.001964 0.001200 NO Predicted change in Energy=-1.233743D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.500312 -0.950690 -0.020356 2 6 0 -3.348931 -0.172270 -1.174338 3 6 0 -3.349099 -1.727495 -1.175149 4 1 0 -1.634655 -0.951265 1.073945 5 1 0 -3.363483 0.236412 -2.189448 6 1 0 -3.363771 -2.135117 -2.190684 7 1 0 -0.429257 -0.950674 -0.256634 8 8 0 -2.098668 -2.095334 -0.592500 9 8 0 -2.098442 0.194693 -0.591257 10 6 0 -5.797549 -1.619500 -1.046952 11 6 0 -5.797409 -0.279893 -1.046263 12 6 0 -4.583878 0.345527 -0.391093 13 6 0 -4.504300 -0.173741 1.071626 14 6 0 -4.504457 -1.728098 1.070826 15 6 0 -4.584147 -2.245844 -0.392424 16 1 0 -6.598176 -2.224929 -1.463718 17 1 0 -6.597912 0.326132 -1.462405 18 1 0 -4.607568 1.439171 -0.412934 19 1 0 -3.600424 0.225676 1.543045 20 1 0 -3.600660 -2.128185 1.541828 21 1 0 -4.608061 -3.339460 -0.415393 22 1 0 -5.357547 -2.119642 1.633871 23 1 0 -5.357318 0.217395 1.635064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.314088 0.000000 3 C 2.314084 1.555225 0.000000 4 H 1.102518 2.932635 2.932623 0.000000 5 H 3.096058 1.094386 2.210416 3.879324 0.000000 6 H 3.096073 2.210417 1.094386 3.879323 2.371529 7 H 1.096806 3.157940 3.157942 1.795390 3.708723 8 O 1.412653 2.366403 1.427712 2.073944 3.096294 9 O 1.412653 1.427714 2.366407 2.073937 2.038697 10 C 4.468495 2.847179 2.454181 4.719579 3.267167 11 C 4.468501 2.454187 2.847172 4.719592 2.738145 12 C 3.365414 1.551349 2.537094 3.539198 2.176086 13 C 3.289380 2.525714 2.965913 2.973114 3.479122 14 C 3.289366 2.965906 2.525719 2.973087 3.973727 15 C 3.365397 2.537096 1.551350 3.539164 3.298622 16 H 5.449330 3.854186 3.299578 5.718260 4.128937 17 H 5.449340 3.299586 3.854178 5.718281 3.316349 18 H 3.939619 2.181891 3.491775 4.094289 2.479996 19 H 2.870285 2.757858 3.356579 2.338695 3.740021 20 H 2.870257 3.356565 2.757862 2.338639 4.423798 21 H 3.939591 3.491775 2.181890 4.094233 4.181280 22 H 4.356740 3.963942 3.475376 3.941897 4.913761 23 H 4.356757 3.475370 3.963943 3.941933 4.313077 6 7 8 9 10 6 H 0.000000 7 H 3.708749 0.000000 8 O 2.038690 2.051824 0.000000 9 O 3.096326 2.051832 2.290027 0.000000 10 C 2.738113 5.467219 3.756949 4.145159 0.000000 11 C 3.267132 5.467222 4.145168 3.756943 1.339607 12 C 3.298604 4.354204 3.489217 2.498042 2.400933 13 C 3.973722 4.355900 3.499843 2.947724 2.872470 14 C 3.479120 4.355891 2.947768 3.499793 2.483719 15 C 2.176078 4.354195 2.498057 3.489195 1.514284 16 H 3.316312 6.413762 4.584909 5.182989 1.086850 17 H 4.128898 6.413768 5.182994 4.584911 2.144450 18 H 4.181263 4.816022 4.338151 2.806464 3.342679 19 H 4.423808 3.831311 3.493267 2.610011 3.865244 20 H 3.740028 3.831291 2.610061 3.493204 3.433200 21 H 2.479992 4.816004 2.806469 4.338128 2.184494 22 H 4.313074 5.406342 3.946849 4.574834 2.762346 23 H 4.913745 5.406356 4.574883 3.946808 3.280426 11 12 13 14 15 11 C 0.000000 12 C 1.514284 0.000000 13 C 2.483718 1.554194 0.000000 14 C 2.872471 2.538392 1.554357 0.000000 15 C 2.400932 2.591371 2.538391 1.554192 0.000000 16 H 2.144449 3.437320 3.875521 3.324818 2.281320 17 H 1.086850 2.281319 3.324816 3.875522 3.437319 18 H 2.184493 1.094119 2.194554 3.499110 3.685146 19 H 3.433200 2.173116 1.094879 2.203973 3.289706 20 H 3.865244 3.289704 2.203975 1.094880 2.173114 21 H 3.342679 3.685147 3.499110 2.194554 1.094119 22 H 3.280439 3.282697 2.197881 1.094573 2.172544 23 H 2.762335 2.172542 1.094573 2.197880 3.282689 16 17 18 19 20 16 H 0.000000 17 H 2.551061 0.000000 18 H 4.300268 2.510322 0.000000 19 H 4.902306 4.245910 2.512521 0.000000 20 H 4.245912 4.902306 4.190583 2.353861 0.000000 21 H 2.510324 4.300268 4.778632 4.190585 2.512520 22 H 3.338458 4.136090 4.173372 2.931936 1.759317 23 H 4.136076 3.338445 2.499832 1.759321 2.931941 21 22 23 21 H 0.000000 22 H 2.499834 0.000000 23 H 4.173365 2.337037 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 2.290083 0.000008 0.308275 2 6 0 0.428512 0.777595 -0.825264 3 6 0 0.428515 -0.777630 -0.825229 4 1 0 2.168057 0.000015 1.404018 5 1 0 0.402495 1.185722 -1.840369 6 1 0 0.402470 -1.185807 -1.840312 7 1 0 3.358412 0.000013 0.059966 8 8 0 1.685463 -1.145013 -0.256481 9 8 0 1.685437 1.145014 -0.256485 10 6 0 -2.018350 -0.669835 -0.669559 11 6 0 -2.018359 0.669772 -0.669601 12 6 0 -0.797609 1.295683 -0.028460 13 6 0 -0.701523 0.777221 1.433553 14 6 0 -0.701509 -0.777136 1.433599 15 6 0 -0.797591 -1.295688 -0.028380 16 1 0 -2.823544 -1.275580 -1.076964 17 1 0 -2.823562 1.275482 -1.077042 18 1 0 -0.821670 2.389312 -0.050628 19 1 0 0.207551 1.176994 1.894558 20 1 0 0.207576 -1.176867 1.894624 21 1 0 -0.821634 -2.389320 -0.050484 22 1 0 -1.548166 -1.168468 2.006417 23 1 0 -1.548195 1.168569 2.006337 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0112533 1.1810972 1.0822789 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 676.8686871841 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= 7.26D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\vrt114\University\Year 3\Transition metal comp labs\exercise2_exo_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000007 0.000076 -0.000001 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=164757679. 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) = -500.584879967 A.U. after 8 cycles NFock= 8 Conv=0.31D-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 -0.000092420 0.000000148 -0.000121088 2 6 -0.000131745 -0.000186536 -0.000046032 3 6 -0.000132038 0.000186881 -0.000047125 4 1 0.000027071 -0.000000363 -0.000016507 5 1 0.000012100 -0.000014156 0.000037190 6 1 0.000012424 0.000014504 0.000036867 7 1 -0.000002266 0.000000341 0.000054814 8 8 0.000142241 -0.000039855 0.000052089 9 8 0.000143062 0.000039178 0.000050140 10 6 -0.000048629 0.000095508 -0.000030062 11 6 -0.000048482 -0.000095282 -0.000030450 12 6 0.000126731 0.000056845 0.000060565 13 6 -0.000019757 0.000062001 0.000015731 14 6 -0.000019123 -0.000062230 0.000016270 15 6 0.000127435 -0.000057379 0.000060176 16 1 -0.000012108 -0.000033183 -0.000003797 17 1 -0.000012062 0.000033083 -0.000003840 18 1 -0.000016472 -0.000038920 -0.000019514 19 1 -0.000034145 -0.000006781 -0.000017809 20 1 -0.000034179 0.000007126 -0.000017872 21 1 -0.000016595 0.000038949 -0.000019433 22 1 0.000014351 0.000016651 -0.000005342 23 1 0.000014606 -0.000016532 -0.000004971 ------------------------------------------------------------------- Cartesian Forces: Max 0.000186881 RMS 0.000063630 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000114393 RMS 0.000023923 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= -1.67D-06 DEPred=-1.23D-06 R= 1.36D+00 TightC=F SS= 1.41D+00 RLast= 2.29D-02 DXNew= 8.4853D-01 6.8833D-02 Trust test= 1.36D+00 RLast= 2.29D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00333 0.00365 0.00617 0.01128 0.01610 Eigenvalues --- 0.01827 0.01986 0.02945 0.03133 0.03612 Eigenvalues --- 0.04184 0.04417 0.04607 0.04931 0.04979 Eigenvalues --- 0.05195 0.05230 0.05841 0.06549 0.06741 Eigenvalues --- 0.07453 0.07646 0.07764 0.07834 0.08170 Eigenvalues --- 0.08608 0.08849 0.09553 0.10259 0.10967 Eigenvalues --- 0.11810 0.12145 0.12220 0.14966 0.15988 Eigenvalues --- 0.16320 0.19028 0.21052 0.24194 0.24729 Eigenvalues --- 0.25790 0.26083 0.27809 0.27828 0.28662 Eigenvalues --- 0.30586 0.32884 0.32907 0.32929 0.33048 Eigenvalues --- 0.33145 0.33154 0.33299 0.33395 0.33816 Eigenvalues --- 0.34226 0.35990 0.36105 0.36215 0.36369 Eigenvalues --- 0.39364 0.40971 0.51157 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-1.86609601D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.23177 -0.18048 -0.23508 0.16150 0.02230 Iteration 1 RMS(Cart)= 0.00031160 RMS(Int)= 0.00000120 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000120 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08346 -0.00002 -0.00026 0.00017 -0.00010 2.08336 R2 2.07266 -0.00001 -0.00021 0.00010 -0.00010 2.07256 R3 2.66953 -0.00005 0.00013 -0.00018 -0.00005 2.66948 R4 2.66953 -0.00005 0.00013 -0.00018 -0.00005 2.66948 R5 2.93895 -0.00011 -0.00046 -0.00010 -0.00056 2.93839 R6 2.06809 -0.00004 -0.00016 0.00003 -0.00013 2.06796 R7 2.69799 0.00011 0.00033 0.00004 0.00038 2.69837 R8 2.93162 0.00000 -0.00006 -0.00003 -0.00009 2.93153 R9 2.06809 -0.00004 -0.00016 0.00003 -0.00013 2.06795 R10 2.69799 0.00011 0.00033 0.00004 0.00038 2.69836 R11 2.93163 0.00000 -0.00006 -0.00004 -0.00009 2.93153 R12 2.53149 -0.00006 -0.00004 -0.00004 -0.00009 2.53140 R13 2.86158 0.00006 0.00017 0.00014 0.00031 2.86189 R14 2.05385 0.00003 0.00009 -0.00001 0.00008 2.05393 R15 2.86158 0.00006 0.00017 0.00014 0.00031 2.86189 R16 2.05385 0.00003 0.00009 -0.00001 0.00008 2.05393 R17 2.93700 -0.00001 -0.00005 -0.00003 -0.00007 2.93693 R18 2.06758 -0.00004 -0.00012 0.00000 -0.00012 2.06747 R19 2.93731 0.00003 0.00001 0.00010 0.00011 2.93742 R20 2.06902 -0.00004 -0.00011 0.00002 -0.00009 2.06893 R21 2.06844 -0.00002 -0.00005 0.00000 -0.00006 2.06839 R22 2.93700 -0.00001 -0.00005 -0.00003 -0.00007 2.93692 R23 2.06902 -0.00004 -0.00011 0.00002 -0.00009 2.06893 R24 2.06844 -0.00002 -0.00005 0.00000 -0.00006 2.06839 R25 2.06759 -0.00004 -0.00012 0.00000 -0.00012 2.06747 A1 1.91008 -0.00004 0.00008 -0.00035 -0.00027 1.90981 A2 1.92833 0.00000 -0.00007 0.00008 0.00001 1.92833 A3 1.92832 0.00000 -0.00007 0.00009 0.00001 1.92833 A4 1.90327 0.00001 0.00008 -0.00002 0.00006 1.90333 A5 1.90328 0.00001 0.00008 -0.00003 0.00005 1.90334 A6 1.89015 0.00004 -0.00009 0.00023 0.00014 1.89029 A7 1.95298 0.00000 -0.00010 0.00011 0.00001 1.95299 A8 1.83106 0.00001 0.00007 0.00003 0.00010 1.83116 A9 1.91129 0.00001 0.00005 0.00004 0.00009 1.91138 A10 1.86971 -0.00001 -0.00008 -0.00027 -0.00036 1.86935 A11 1.91036 -0.00001 -0.00009 0.00000 -0.00009 1.91027 A12 1.98805 0.00001 0.00015 0.00010 0.00025 1.98830 A13 1.95298 0.00000 -0.00010 0.00011 0.00001 1.95299 A14 1.83106 0.00001 0.00007 0.00003 0.00010 1.83116 A15 1.91129 0.00001 0.00005 0.00004 0.00009 1.91137 A16 1.86970 -0.00001 -0.00008 -0.00027 -0.00035 1.86935 A17 1.91035 -0.00001 -0.00009 0.00001 -0.00008 1.91027 A18 1.98807 0.00000 0.00015 0.00010 0.00025 1.98831 A19 1.90445 -0.00002 -0.00018 -0.00026 -0.00043 1.90402 A20 1.90445 -0.00002 -0.00018 -0.00026 -0.00043 1.90402 A21 1.99689 -0.00001 -0.00006 0.00000 -0.00006 1.99683 A22 2.16195 0.00002 0.00023 0.00000 0.00023 2.16218 A23 2.12424 -0.00002 -0.00017 0.00000 -0.00017 2.12407 A24 1.99689 -0.00001 -0.00006 0.00000 -0.00006 1.99683 A25 2.16196 0.00002 0.00023 0.00000 0.00023 2.16218 A26 2.12424 -0.00002 -0.00017 0.00000 -0.00017 2.12407 A27 1.85631 -0.00001 -0.00009 -0.00007 -0.00015 1.85616 A28 1.89958 0.00002 0.00020 0.00011 0.00031 1.89988 A29 1.91855 0.00000 0.00002 0.00003 0.00005 1.91860 A30 1.88624 0.00000 -0.00005 -0.00008 -0.00013 1.88611 A31 1.96801 -0.00001 -0.00019 -0.00005 -0.00024 1.96776 A32 1.93249 0.00000 0.00012 0.00006 0.00018 1.93267 A33 1.91094 -0.00001 -0.00004 0.00000 -0.00004 1.91090 A34 1.90245 0.00000 -0.00004 0.00005 0.00001 1.90246 A35 1.90198 0.00001 0.00004 0.00001 0.00005 1.90203 A36 1.94455 0.00000 0.00012 -0.00004 0.00008 1.94463 A37 1.93641 0.00000 0.00002 -0.00009 -0.00007 1.93634 A38 1.86645 0.00000 -0.00011 0.00007 -0.00003 1.86642 A39 1.91094 -0.00001 -0.00004 0.00000 -0.00004 1.91090 A40 1.94455 0.00000 0.00012 -0.00004 0.00008 1.94463 A41 1.93642 0.00000 0.00002 -0.00009 -0.00007 1.93634 A42 1.90245 0.00000 -0.00004 0.00005 0.00001 1.90246 A43 1.90199 0.00001 0.00004 0.00001 0.00005 1.90203 A44 1.86644 0.00000 -0.00011 0.00008 -0.00003 1.86641 A45 1.85630 -0.00001 -0.00009 -0.00006 -0.00015 1.85615 A46 1.89958 0.00002 0.00020 0.00011 0.00031 1.89989 A47 1.91854 0.00000 0.00002 0.00003 0.00005 1.91859 A48 1.88624 0.00000 -0.00005 -0.00008 -0.00013 1.88611 A49 1.96801 -0.00001 -0.00019 -0.00005 -0.00024 1.96776 A50 1.93249 0.00000 0.00012 0.00005 0.00018 1.93267 D1 1.78005 0.00001 -0.00093 -0.00033 -0.00126 1.77879 D2 -2.40313 -0.00004 -0.00083 -0.00072 -0.00155 -2.40467 D3 -0.33410 0.00000 -0.00074 -0.00063 -0.00137 -0.33546 D4 -1.78008 -0.00001 0.00094 0.00034 0.00127 -1.77881 D5 2.40309 0.00004 0.00084 0.00073 0.00156 2.40466 D6 0.33407 0.00000 0.00074 0.00064 0.00138 0.33545 D7 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00002 D8 2.02133 -0.00001 -0.00010 -0.00025 -0.00034 2.02099 D9 -2.12147 0.00000 0.00015 -0.00010 0.00005 -2.12142 D10 -2.02140 0.00001 0.00011 0.00027 0.00037 -2.02103 D11 -0.00004 0.00000 0.00001 0.00001 0.00002 -0.00002 D12 2.14034 0.00002 0.00025 0.00016 0.00042 2.14076 D13 2.12143 0.00000 -0.00014 0.00011 -0.00003 2.12139 D14 -2.14040 -0.00002 -0.00025 -0.00015 -0.00039 -2.14079 D15 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 D16 -0.20004 0.00000 -0.00045 -0.00035 -0.00080 -0.20084 D17 -2.27825 0.00001 -0.00033 -0.00036 -0.00069 -2.27894 D18 1.88982 0.00002 -0.00026 -0.00023 -0.00049 1.88933 D19 -0.97521 -0.00001 -0.00010 -0.00002 -0.00012 -0.97533 D20 1.05316 0.00000 -0.00011 -0.00009 -0.00020 1.05296 D21 -3.11079 0.00001 0.00018 0.00007 0.00024 -3.11055 D22 1.17171 -0.00001 -0.00025 0.00014 -0.00011 1.17160 D23 -3.08311 0.00000 -0.00026 0.00007 -0.00019 -3.08330 D24 -0.96387 0.00001 0.00003 0.00023 0.00025 -0.96362 D25 -3.01914 -0.00003 -0.00032 -0.00014 -0.00046 -3.01960 D26 -0.99078 -0.00002 -0.00032 -0.00021 -0.00054 -0.99131 D27 1.12846 0.00000 -0.00004 -0.00006 -0.00010 1.12836 D28 0.20010 0.00000 0.00044 0.00033 0.00077 0.20088 D29 2.27831 -0.00001 0.00033 0.00034 0.00066 2.27897 D30 -1.88977 -0.00002 0.00025 0.00021 0.00046 -1.88930 D31 0.97523 0.00001 0.00009 0.00001 0.00011 0.97534 D32 -1.05313 0.00000 0.00010 0.00009 0.00019 -1.05295 D33 3.11081 -0.00001 -0.00018 -0.00007 -0.00025 3.11056 D34 -1.17168 0.00001 0.00024 -0.00015 0.00010 -1.17159 D35 3.08314 0.00000 0.00025 -0.00008 0.00018 3.08331 D36 0.96390 -0.00001 -0.00003 -0.00023 -0.00026 0.96363 D37 3.01917 0.00003 0.00031 0.00013 0.00044 3.01962 D38 0.99081 0.00002 0.00032 0.00020 0.00053 0.99133 D39 -1.12843 0.00000 0.00004 0.00005 0.00008 -1.12835 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 -3.12641 -0.00001 0.00002 0.00004 0.00006 -3.12634 D42 3.12641 0.00001 -0.00002 -0.00004 -0.00006 3.12634 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 -1.02927 0.00000 -0.00003 0.00000 -0.00003 -1.02930 D45 1.00804 0.00002 0.00012 0.00006 0.00018 1.00822 D46 -3.13325 0.00001 0.00011 0.00004 0.00015 -3.13310 D47 2.12715 -0.00001 -0.00002 0.00004 0.00003 2.12717 D48 -2.11873 0.00001 0.00014 0.00010 0.00024 -2.11849 D49 0.02316 0.00000 0.00013 0.00008 0.00021 0.02337 D50 1.02926 0.00000 0.00003 0.00000 0.00003 1.02930 D51 -1.00804 -0.00002 -0.00012 -0.00006 -0.00018 -1.00822 D52 3.13326 -0.00001 -0.00011 -0.00004 -0.00015 3.13310 D53 -2.12715 0.00001 0.00002 -0.00004 -0.00003 -2.12718 D54 2.11873 -0.00001 -0.00014 -0.00010 -0.00024 2.11849 D55 -0.02316 0.00000 -0.00013 -0.00008 -0.00021 -0.02337 D56 -1.05293 0.00002 0.00016 0.00011 0.00027 -1.05266 D57 1.07823 0.00001 0.00026 0.00010 0.00036 1.07859 D58 3.10941 0.00001 0.00013 0.00022 0.00035 3.10975 D59 0.95614 0.00002 0.00013 0.00005 0.00018 0.95632 D60 3.08730 0.00001 0.00023 0.00004 0.00027 3.08757 D61 -1.16472 0.00001 0.00010 0.00016 0.00026 -1.16446 D62 3.11956 0.00000 -0.00006 -0.00003 -0.00010 3.11946 D63 -1.03247 -0.00001 0.00004 -0.00005 -0.00001 -1.03248 D64 0.99870 -0.00001 -0.00009 0.00007 -0.00002 0.99868 D65 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D66 2.10575 -0.00001 0.00001 0.00004 0.00005 2.10579 D67 -2.09998 -0.00001 -0.00004 0.00005 0.00001 -2.09997 D68 -2.10576 0.00001 0.00000 -0.00004 -0.00004 -2.10580 D69 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D70 2.07745 0.00000 -0.00004 0.00001 -0.00003 2.07742 D71 2.09997 0.00001 0.00004 -0.00005 0.00000 2.09996 D72 -2.07747 0.00000 0.00005 -0.00001 0.00004 -2.07743 D73 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 D74 1.05293 -0.00002 -0.00016 -0.00011 -0.00027 1.05266 D75 -0.95613 -0.00002 -0.00013 -0.00005 -0.00019 -0.95632 D76 -3.11956 0.00000 0.00006 0.00003 0.00010 -3.11946 D77 -1.07823 -0.00001 -0.00026 -0.00010 -0.00036 -1.07859 D78 -3.08729 -0.00001 -0.00023 -0.00004 -0.00027 -3.08756 D79 1.03247 0.00001 -0.00004 0.00005 0.00001 1.03248 D80 -3.10940 -0.00001 -0.00013 -0.00022 -0.00035 -3.10975 D81 1.16473 -0.00001 -0.00011 -0.00016 -0.00027 1.16446 D82 -0.99870 0.00001 0.00009 -0.00007 0.00002 -0.99868 Item Value Threshold Converged? Maximum Force 0.000114 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.001509 0.001800 YES RMS Displacement 0.000312 0.001200 YES Predicted change in Energy=-2.377138D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.1025 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0968 -DE/DX = 0.0 ! ! R3 R(1,8) 1.4127 -DE/DX = 0.0 ! ! R4 R(1,9) 1.4127 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5552 -DE/DX = -0.0001 ! ! R6 R(2,5) 1.0944 -DE/DX = 0.0 ! ! R7 R(2,9) 1.4277 -DE/DX = 0.0001 ! ! R8 R(2,12) 1.5513 -DE/DX = 0.0 ! ! R9 R(3,6) 1.0944 -DE/DX = 0.0 ! ! R10 R(3,8) 1.4277 -DE/DX = 0.0001 ! ! R11 R(3,15) 1.5514 -DE/DX = 0.0 ! ! R12 R(10,11) 1.3396 -DE/DX = -0.0001 ! ! R13 R(10,15) 1.5143 -DE/DX = 0.0001 ! ! R14 R(10,16) 1.0869 -DE/DX = 0.0 ! ! R15 R(11,12) 1.5143 -DE/DX = 0.0001 ! ! R16 R(11,17) 1.0869 -DE/DX = 0.0 ! ! R17 R(12,13) 1.5542 -DE/DX = 0.0 ! ! R18 R(12,18) 1.0941 -DE/DX = 0.0 ! ! R19 R(13,14) 1.5544 -DE/DX = 0.0 ! ! R20 R(13,19) 1.0949 -DE/DX = 0.0 ! ! R21 R(13,23) 1.0946 -DE/DX = 0.0 ! ! R22 R(14,15) 1.5542 -DE/DX = 0.0 ! ! R23 R(14,20) 1.0949 -DE/DX = 0.0 ! ! R24 R(14,22) 1.0946 -DE/DX = 0.0 ! ! R25 R(15,21) 1.0941 -DE/DX = 0.0 ! ! A1 A(4,1,7) 109.4393 -DE/DX = 0.0 ! ! A2 A(4,1,8) 110.4849 -DE/DX = 0.0 ! ! A3 A(4,1,9) 110.4843 -DE/DX = 0.0 ! ! A4 A(7,1,8) 109.0496 -DE/DX = 0.0 ! ! A5 A(7,1,9) 109.0502 -DE/DX = 0.0 ! ! A6 A(8,1,9) 108.2977 -DE/DX = 0.0 ! ! A7 A(3,2,5) 111.8976 -DE/DX = 0.0 ! ! A8 A(3,2,9) 104.9121 -DE/DX = 0.0 ! ! A9 A(3,2,12) 109.5087 -DE/DX = 0.0 ! ! A10 A(5,2,9) 107.1264 -DE/DX = 0.0 ! ! A11 A(5,2,12) 109.4558 -DE/DX = 0.0 ! ! A12 A(9,2,12) 113.9068 -DE/DX = 0.0 ! ! A13 A(2,3,6) 111.8978 -DE/DX = 0.0 ! ! A14 A(2,3,8) 104.9119 -DE/DX = 0.0 ! ! A15 A(2,3,15) 109.5087 -DE/DX = 0.0 ! ! A16 A(6,3,8) 107.1261 -DE/DX = 0.0 ! ! A17 A(6,3,15) 109.4551 -DE/DX = 0.0 ! ! A18 A(8,3,15) 113.9079 -DE/DX = 0.0 ! ! A19 A(1,8,3) 109.117 -DE/DX = 0.0 ! ! A20 A(1,9,2) 109.1171 -DE/DX = 0.0 ! ! A21 A(11,10,15) 114.4135 -DE/DX = 0.0 ! ! A22 A(11,10,16) 123.8709 -DE/DX = 0.0 ! ! A23 A(15,10,16) 121.7098 -DE/DX = 0.0 ! ! A24 A(10,11,12) 114.4135 -DE/DX = 0.0 ! ! A25 A(10,11,17) 123.8709 -DE/DX = 0.0 ! ! A26 A(12,11,17) 121.7097 -DE/DX = 0.0 ! ! A27 A(2,12,11) 106.3587 -DE/DX = 0.0 ! ! A28 A(2,12,13) 108.8377 -DE/DX = 0.0 ! ! A29 A(2,12,18) 109.9247 -DE/DX = 0.0 ! ! A30 A(11,12,13) 108.0735 -DE/DX = 0.0 ! ! A31 A(11,12,18) 112.7584 -DE/DX = 0.0 ! ! A32 A(13,12,18) 110.7235 -DE/DX = 0.0 ! ! A33 A(12,13,14) 109.4885 -DE/DX = 0.0 ! ! A34 A(12,13,19) 109.0026 -DE/DX = 0.0 ! ! A35 A(12,13,23) 108.9756 -DE/DX = 0.0 ! ! A36 A(14,13,19) 111.4144 -DE/DX = 0.0 ! ! A37 A(14,13,23) 110.9484 -DE/DX = 0.0 ! ! A38 A(19,13,23) 106.9397 -DE/DX = 0.0 ! ! A39 A(13,14,15) 109.4885 -DE/DX = 0.0 ! ! A40 A(13,14,20) 111.4144 -DE/DX = 0.0 ! ! A41 A(13,14,22) 110.9485 -DE/DX = 0.0 ! ! A42 A(15,14,20) 109.0025 -DE/DX = 0.0 ! ! A43 A(15,14,22) 108.9759 -DE/DX = 0.0 ! ! A44 A(20,14,22) 106.9394 -DE/DX = 0.0 ! ! A45 A(3,15,10) 106.3583 -DE/DX = 0.0 ! ! A46 A(3,15,14) 108.838 -DE/DX = 0.0 ! ! A47 A(3,15,21) 109.9245 -DE/DX = 0.0 ! ! A48 A(10,15,14) 108.0737 -DE/DX = 0.0 ! ! A49 A(10,15,21) 112.7584 -DE/DX = 0.0 ! ! A50 A(14,15,21) 110.7236 -DE/DX = 0.0 ! ! D1 D(4,1,8,3) 101.9892 -DE/DX = 0.0 ! ! D2 D(7,1,8,3) -137.689 -DE/DX = 0.0 ! ! D3 D(9,1,8,3) -19.1423 -DE/DX = 0.0 ! ! D4 D(4,1,9,2) -101.9911 -DE/DX = 0.0 ! ! D5 D(7,1,9,2) 137.6872 -DE/DX = 0.0 ! ! D6 D(8,1,9,2) 19.1407 -DE/DX = 0.0 ! ! D7 D(5,2,3,6) -0.0017 -DE/DX = 0.0 ! ! D8 D(5,2,3,8) 115.8138 -DE/DX = 0.0 ! ! D9 D(5,2,3,15) -121.5514 -DE/DX = 0.0 ! ! D10 D(9,2,3,6) -115.8177 -DE/DX = 0.0 ! ! D11 D(9,2,3,8) -0.0022 -DE/DX = 0.0 ! ! D12 D(9,2,3,15) 122.6327 -DE/DX = 0.0 ! ! D13 D(12,2,3,6) 121.5487 -DE/DX = 0.0 ! ! D14 D(12,2,3,8) -122.6358 -DE/DX = 0.0 ! ! D15 D(12,2,3,15) -0.0009 -DE/DX = 0.0 ! ! D16 D(3,2,9,1) -11.4614 -DE/DX = 0.0 ! ! D17 D(5,2,9,1) -130.5339 -DE/DX = 0.0 ! ! D18 D(12,2,9,1) 108.2788 -DE/DX = 0.0 ! ! D19 D(3,2,12,11) -55.8753 -DE/DX = 0.0 ! ! D20 D(3,2,12,13) 60.3414 -DE/DX = 0.0 ! ! D21 D(3,2,12,18) -178.2353 -DE/DX = 0.0 ! ! D22 D(5,2,12,11) 67.1342 -DE/DX = 0.0 ! ! D23 D(5,2,12,13) -176.6491 -DE/DX = 0.0 ! ! D24 D(5,2,12,18) -55.2258 -DE/DX = 0.0 ! ! D25 D(9,2,12,11) -172.984 -DE/DX = 0.0 ! ! D26 D(9,2,12,13) -56.7673 -DE/DX = 0.0 ! ! D27 D(9,2,12,18) 64.656 -DE/DX = 0.0 ! ! D28 D(2,3,8,1) 11.4651 -DE/DX = 0.0 ! ! D29 D(6,3,8,1) 130.5375 -DE/DX = 0.0 ! ! D30 D(15,3,8,1) -108.2757 -DE/DX = 0.0 ! ! D31 D(2,3,15,10) 55.8767 -DE/DX = 0.0 ! ! D32 D(2,3,15,14) -60.3402 -DE/DX = 0.0 ! ! D33 D(2,3,15,21) 178.2364 -DE/DX = 0.0 ! ! D34 D(6,3,15,10) -67.1325 -DE/DX = 0.0 ! ! D35 D(6,3,15,14) 176.6507 -DE/DX = 0.0 ! ! D36 D(6,3,15,21) 55.2272 -DE/DX = 0.0 ! ! D37 D(8,3,15,10) 172.9859 -DE/DX = 0.0 ! ! D38 D(8,3,15,14) 56.7691 -DE/DX = 0.0 ! ! D39 D(8,3,15,21) -64.6544 -DE/DX = 0.0 ! ! D40 D(15,10,11,12) 0.0 -DE/DX = 0.0 ! ! D41 D(15,10,11,17) -179.1298 -DE/DX = 0.0 ! ! D42 D(16,10,11,12) 179.1299 -DE/DX = 0.0 ! ! D43 D(16,10,11,17) 0.0001 -DE/DX = 0.0 ! ! D44 D(11,10,15,3) -58.9727 -DE/DX = 0.0 ! ! D45 D(11,10,15,14) 57.7564 -DE/DX = 0.0 ! ! D46 D(11,10,15,21) -179.5221 -DE/DX = 0.0 ! ! D47 D(16,10,15,3) 121.8765 -DE/DX = 0.0 ! ! D48 D(16,10,15,14) -121.3945 -DE/DX = 0.0 ! ! D49 D(16,10,15,21) 1.3271 -DE/DX = 0.0 ! ! D50 D(10,11,12,2) 58.9725 -DE/DX = 0.0 ! ! D51 D(10,11,12,13) -57.7563 -DE/DX = 0.0 ! ! D52 D(10,11,12,18) 179.5223 -DE/DX = 0.0 ! ! D53 D(17,11,12,2) -121.8768 -DE/DX = 0.0 ! ! D54 D(17,11,12,13) 121.3943 -DE/DX = 0.0 ! ! D55 D(17,11,12,18) -1.327 -DE/DX = 0.0 ! ! D56 D(2,12,13,14) -60.3282 -DE/DX = 0.0 ! ! D57 D(2,12,13,19) 61.7783 -DE/DX = 0.0 ! ! D58 D(2,12,13,23) 178.1558 -DE/DX = 0.0 ! ! D59 D(11,12,13,14) 54.7826 -DE/DX = 0.0 ! ! D60 D(11,12,13,19) 176.8891 -DE/DX = 0.0 ! ! D61 D(11,12,13,23) -66.7334 -DE/DX = 0.0 ! ! D62 D(18,12,13,14) 178.7375 -DE/DX = 0.0 ! ! D63 D(18,12,13,19) -59.156 -DE/DX = 0.0 ! ! D64 D(18,12,13,23) 57.2215 -DE/DX = 0.0 ! ! D65 D(12,13,14,15) -0.0003 -DE/DX = 0.0 ! ! D66 D(12,13,14,20) 120.6505 -DE/DX = 0.0 ! ! D67 D(12,13,14,22) -120.3202 -DE/DX = 0.0 ! ! D68 D(19,13,14,15) -120.6511 -DE/DX = 0.0 ! ! D69 D(19,13,14,20) -0.0003 -DE/DX = 0.0 ! ! D70 D(19,13,14,22) 119.029 -DE/DX = 0.0 ! ! D71 D(23,13,14,15) 120.3192 -DE/DX = 0.0 ! ! D72 D(23,13,14,20) -119.03 -DE/DX = 0.0 ! ! D73 D(23,13,14,22) -0.0007 -DE/DX = 0.0 ! ! D74 D(13,14,15,3) 60.3283 -DE/DX = 0.0 ! ! D75 D(13,14,15,10) -54.7822 -DE/DX = 0.0 ! ! D76 D(13,14,15,21) -178.7374 -DE/DX = 0.0 ! ! D77 D(20,14,15,3) -61.7783 -DE/DX = 0.0 ! ! D78 D(20,14,15,10) -176.8888 -DE/DX = 0.0 ! ! D79 D(20,14,15,21) 59.1561 -DE/DX = 0.0 ! ! D80 D(22,14,15,3) -178.1554 -DE/DX = 0.0 ! ! D81 D(22,14,15,10) 66.734 -DE/DX = 0.0 ! ! D82 D(22,14,15,21) -57.2211 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.500312 -0.950690 -0.020356 2 6 0 -3.348931 -0.172270 -1.174338 3 6 0 -3.349099 -1.727495 -1.175149 4 1 0 -1.634655 -0.951265 1.073945 5 1 0 -3.363483 0.236412 -2.189448 6 1 0 -3.363771 -2.135117 -2.190684 7 1 0 -0.429257 -0.950674 -0.256634 8 8 0 -2.098668 -2.095334 -0.592500 9 8 0 -2.098442 0.194693 -0.591257 10 6 0 -5.797549 -1.619500 -1.046952 11 6 0 -5.797409 -0.279893 -1.046263 12 6 0 -4.583878 0.345527 -0.391093 13 6 0 -4.504300 -0.173741 1.071626 14 6 0 -4.504457 -1.728098 1.070826 15 6 0 -4.584147 -2.245844 -0.392424 16 1 0 -6.598176 -2.224929 -1.463718 17 1 0 -6.597912 0.326132 -1.462405 18 1 0 -4.607568 1.439171 -0.412934 19 1 0 -3.600424 0.225676 1.543045 20 1 0 -3.600660 -2.128185 1.541828 21 1 0 -4.608061 -3.339460 -0.415393 22 1 0 -5.357547 -2.119642 1.633871 23 1 0 -5.357318 0.217395 1.635064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.314088 0.000000 3 C 2.314084 1.555225 0.000000 4 H 1.102518 2.932635 2.932623 0.000000 5 H 3.096058 1.094386 2.210416 3.879324 0.000000 6 H 3.096073 2.210417 1.094386 3.879323 2.371529 7 H 1.096806 3.157940 3.157942 1.795390 3.708723 8 O 1.412653 2.366403 1.427712 2.073944 3.096294 9 O 1.412653 1.427714 2.366407 2.073937 2.038697 10 C 4.468495 2.847179 2.454181 4.719579 3.267167 11 C 4.468501 2.454187 2.847172 4.719592 2.738145 12 C 3.365414 1.551349 2.537094 3.539198 2.176086 13 C 3.289380 2.525714 2.965913 2.973114 3.479122 14 C 3.289366 2.965906 2.525719 2.973087 3.973727 15 C 3.365397 2.537096 1.551350 3.539164 3.298622 16 H 5.449330 3.854186 3.299578 5.718260 4.128937 17 H 5.449340 3.299586 3.854178 5.718281 3.316349 18 H 3.939619 2.181891 3.491775 4.094289 2.479996 19 H 2.870285 2.757858 3.356579 2.338695 3.740021 20 H 2.870257 3.356565 2.757862 2.338639 4.423798 21 H 3.939591 3.491775 2.181890 4.094233 4.181280 22 H 4.356740 3.963942 3.475376 3.941897 4.913761 23 H 4.356757 3.475370 3.963943 3.941933 4.313077 6 7 8 9 10 6 H 0.000000 7 H 3.708749 0.000000 8 O 2.038690 2.051824 0.000000 9 O 3.096326 2.051832 2.290027 0.000000 10 C 2.738113 5.467219 3.756949 4.145159 0.000000 11 C 3.267132 5.467222 4.145168 3.756943 1.339607 12 C 3.298604 4.354204 3.489217 2.498042 2.400933 13 C 3.973722 4.355900 3.499843 2.947724 2.872470 14 C 3.479120 4.355891 2.947768 3.499793 2.483719 15 C 2.176078 4.354195 2.498057 3.489195 1.514284 16 H 3.316312 6.413762 4.584909 5.182989 1.086850 17 H 4.128898 6.413768 5.182994 4.584911 2.144450 18 H 4.181263 4.816022 4.338151 2.806464 3.342679 19 H 4.423808 3.831311 3.493267 2.610011 3.865244 20 H 3.740028 3.831291 2.610061 3.493204 3.433200 21 H 2.479992 4.816004 2.806469 4.338128 2.184494 22 H 4.313074 5.406342 3.946849 4.574834 2.762346 23 H 4.913745 5.406356 4.574883 3.946808 3.280426 11 12 13 14 15 11 C 0.000000 12 C 1.514284 0.000000 13 C 2.483718 1.554194 0.000000 14 C 2.872471 2.538392 1.554357 0.000000 15 C 2.400932 2.591371 2.538391 1.554192 0.000000 16 H 2.144449 3.437320 3.875521 3.324818 2.281320 17 H 1.086850 2.281319 3.324816 3.875522 3.437319 18 H 2.184493 1.094119 2.194554 3.499110 3.685146 19 H 3.433200 2.173116 1.094879 2.203973 3.289706 20 H 3.865244 3.289704 2.203975 1.094880 2.173114 21 H 3.342679 3.685147 3.499110 2.194554 1.094119 22 H 3.280439 3.282697 2.197881 1.094573 2.172544 23 H 2.762335 2.172542 1.094573 2.197880 3.282689 16 17 18 19 20 16 H 0.000000 17 H 2.551061 0.000000 18 H 4.300268 2.510322 0.000000 19 H 4.902306 4.245910 2.512521 0.000000 20 H 4.245912 4.902306 4.190583 2.353861 0.000000 21 H 2.510324 4.300268 4.778632 4.190585 2.512520 22 H 3.338458 4.136090 4.173372 2.931936 1.759317 23 H 4.136076 3.338445 2.499832 1.759321 2.931941 21 22 23 21 H 0.000000 22 H 2.499834 0.000000 23 H 4.173365 2.337037 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 2.290083 0.000008 0.308275 2 6 0 0.428512 0.777595 -0.825264 3 6 0 0.428515 -0.777630 -0.825229 4 1 0 2.168057 0.000015 1.404018 5 1 0 0.402495 1.185722 -1.840369 6 1 0 0.402470 -1.185807 -1.840312 7 1 0 3.358412 0.000013 0.059966 8 8 0 1.685463 -1.145013 -0.256481 9 8 0 1.685437 1.145014 -0.256485 10 6 0 -2.018350 -0.669835 -0.669559 11 6 0 -2.018359 0.669772 -0.669601 12 6 0 -0.797609 1.295683 -0.028460 13 6 0 -0.701523 0.777221 1.433553 14 6 0 -0.701509 -0.777136 1.433599 15 6 0 -0.797591 -1.295688 -0.028380 16 1 0 -2.823544 -1.275580 -1.076964 17 1 0 -2.823562 1.275482 -1.077042 18 1 0 -0.821670 2.389312 -0.050628 19 1 0 0.207551 1.176994 1.894558 20 1 0 0.207576 -1.176867 1.894624 21 1 0 -0.821634 -2.389320 -0.050484 22 1 0 -1.548166 -1.168468 2.006417 23 1 0 -1.548195 1.168569 2.006337 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0112533 1.1810972 1.0822789 ********************************************************************** 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 -- -19.15184 -19.15184 -10.27632 -10.23797 -10.23779 Alpha occ. eigenvalues -- -10.19212 -10.19210 -10.18527 -10.18442 -10.18256 Alpha occ. eigenvalues -- -10.18238 -1.08217 -0.99191 -0.86263 -0.75232 Alpha occ. eigenvalues -- -0.74953 -0.74118 -0.64160 -0.61845 -0.59218 Alpha occ. eigenvalues -- -0.58782 -0.52792 -0.50961 -0.49768 -0.48523 Alpha occ. eigenvalues -- -0.44839 -0.43797 -0.43331 -0.40526 -0.40503 Alpha occ. eigenvalues -- -0.39497 -0.38605 -0.37605 -0.35186 -0.33599 Alpha occ. eigenvalues -- -0.32366 -0.30712 -0.29988 -0.26217 -0.26130 Alpha occ. eigenvalues -- -0.23771 Alpha virt. eigenvalues -- 0.01201 0.08132 0.10156 0.10910 0.13078 Alpha virt. eigenvalues -- 0.13595 0.14075 0.14498 0.15470 0.17193 Alpha virt. eigenvalues -- 0.17330 0.17611 0.20196 0.20530 0.21065 Alpha virt. eigenvalues -- 0.22041 0.22372 0.22763 0.23992 0.24676 Alpha virt. eigenvalues -- 0.25517 0.28052 0.31716 0.34529 0.39857 Alpha virt. eigenvalues -- 0.42240 0.48773 0.50029 0.51627 0.53850 Alpha virt. eigenvalues -- 0.55194 0.55508 0.56425 0.59583 0.59590 Alpha virt. eigenvalues -- 0.61122 0.62248 0.63527 0.64074 0.66718 Alpha virt. eigenvalues -- 0.67516 0.67878 0.71088 0.71145 0.76819 Alpha virt. eigenvalues -- 0.78471 0.80788 0.81103 0.82514 0.83163 Alpha virt. eigenvalues -- 0.84535 0.84826 0.85254 0.86464 0.86753 Alpha virt. eigenvalues -- 0.88026 0.89904 0.91607 0.92076 0.93383 Alpha virt. eigenvalues -- 0.94080 0.94860 0.96371 1.02693 1.03198 Alpha virt. eigenvalues -- 1.08795 1.10653 1.11228 1.16013 1.17482 Alpha virt. eigenvalues -- 1.19820 1.21354 1.25614 1.30473 1.33032 Alpha virt. eigenvalues -- 1.37306 1.39218 1.48518 1.48908 1.53250 Alpha virt. eigenvalues -- 1.58337 1.60895 1.62652 1.63870 1.67130 Alpha virt. eigenvalues -- 1.69917 1.71244 1.74330 1.76612 1.77160 Alpha virt. eigenvalues -- 1.78109 1.83563 1.83729 1.87133 1.90589 Alpha virt. eigenvalues -- 1.92567 1.93262 1.99703 2.01104 2.01492 Alpha virt. eigenvalues -- 2.02179 2.05151 2.05674 2.07277 2.09660 Alpha virt. eigenvalues -- 2.12504 2.12981 2.18747 2.21069 2.21614 Alpha virt. eigenvalues -- 2.24410 2.26285 2.31059 2.36646 2.37328 Alpha virt. eigenvalues -- 2.39134 2.41223 2.44128 2.46319 2.46831 Alpha virt. eigenvalues -- 2.48842 2.54478 2.57278 2.62363 2.66995 Alpha virt. eigenvalues -- 2.67644 2.69528 2.70685 2.72708 2.77710 Alpha virt. eigenvalues -- 2.82147 2.82561 2.86914 2.89878 2.92683 Alpha virt. eigenvalues -- 2.99090 3.15564 4.01861 4.17453 4.21426 Alpha virt. eigenvalues -- 4.26808 4.27414 4.41460 4.42813 4.56018 Alpha virt. eigenvalues -- 4.56466 4.71281 5.03166 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.642204 -0.057818 -0.057818 0.352769 0.005700 0.005700 2 C -0.057818 4.895985 0.330842 0.002013 0.375329 -0.036461 3 C -0.057818 0.330842 4.895983 0.002012 -0.036462 0.375329 4 H 0.352769 0.002013 0.002012 0.701419 -0.000609 -0.000609 5 H 0.005700 0.375329 -0.036462 -0.000609 0.615046 -0.006000 6 H 0.005700 -0.036461 0.375329 -0.000609 -0.006000 0.615045 7 H 0.373251 0.002833 0.002833 -0.073315 0.000247 0.000247 8 O 0.264160 -0.032038 0.227099 -0.053403 0.002695 -0.042481 9 O 0.264158 0.227098 -0.032037 -0.053405 -0.042481 0.002695 10 C -0.000127 -0.017404 -0.033715 -0.000110 0.001586 0.002434 11 C -0.000127 -0.033714 -0.017404 -0.000110 0.002434 0.001586 12 C 0.001072 0.347084 -0.048201 0.002680 -0.063398 0.003260 13 C 0.000599 -0.025790 -0.024568 -0.001132 0.006117 0.000110 14 C 0.000599 -0.024568 -0.025789 -0.001132 0.000110 0.006117 15 C 0.001072 -0.048202 0.347083 0.002680 0.003260 -0.063399 16 H 0.000001 0.000008 0.002221 0.000000 0.000010 0.000333 17 H 0.000001 0.002221 0.000008 0.000000 0.000333 0.000010 18 H -0.000361 -0.036973 0.005512 0.000073 -0.004988 -0.000168 19 H -0.000485 -0.009895 0.002527 0.000187 0.000255 -0.000040 20 H -0.000485 0.002527 -0.009895 0.000187 -0.000040 0.000255 21 H -0.000361 0.005512 -0.036973 0.000073 -0.000168 -0.004987 22 H 0.000016 0.000201 0.004507 0.000022 0.000008 -0.000159 23 H 0.000016 0.004507 0.000201 0.000022 -0.000159 0.000008 7 8 9 10 11 12 1 C 0.373251 0.264160 0.264158 -0.000127 -0.000127 0.001072 2 C 0.002833 -0.032038 0.227098 -0.017404 -0.033714 0.347084 3 C 0.002833 0.227099 -0.032037 -0.033715 -0.017404 -0.048201 4 H -0.073315 -0.053403 -0.053405 -0.000110 -0.000110 0.002680 5 H 0.000247 0.002695 -0.042481 0.001586 0.002434 -0.063398 6 H 0.000247 -0.042481 0.002695 0.002434 0.001586 0.003260 7 H 0.617502 -0.033587 -0.033587 0.000015 0.000015 -0.000426 8 O -0.033587 8.257483 -0.048494 0.002475 0.000847 -0.001101 9 O -0.033587 -0.048494 8.257489 0.000847 0.002475 -0.045190 10 C 0.000015 0.002475 0.000847 4.978302 0.654518 -0.051486 11 C 0.000015 0.000847 0.002475 0.654518 4.978299 0.345858 12 C -0.000426 -0.001101 -0.045190 -0.051486 0.345858 5.070680 13 C 0.000148 0.000883 -0.001634 -0.033378 -0.025704 0.345613 14 C 0.000148 -0.001634 0.000883 -0.025703 -0.033378 -0.039861 15 C -0.000426 -0.045188 -0.001101 0.345855 -0.051485 0.009586 16 H 0.000000 -0.000051 0.000003 0.366294 -0.047075 0.005510 17 H 0.000000 0.000003 -0.000051 -0.047075 0.366294 -0.042001 18 H -0.000002 -0.000074 0.000843 0.006780 -0.035308 0.370074 19 H 0.000120 -0.000389 0.009469 0.000880 0.005134 -0.033519 20 H 0.000120 0.009467 -0.000389 0.005134 0.000880 0.001505 21 H -0.000002 0.000843 -0.000074 -0.035308 0.006780 -0.000012 22 H -0.000002 0.000158 -0.000019 -0.004800 0.002125 0.001614 23 H -0.000002 -0.000019 0.000158 0.002125 -0.004800 -0.030487 13 14 15 16 17 18 1 C 0.000599 0.000599 0.001072 0.000001 0.000001 -0.000361 2 C -0.025790 -0.024568 -0.048202 0.000008 0.002221 -0.036973 3 C -0.024568 -0.025789 0.347083 0.002221 0.000008 0.005512 4 H -0.001132 -0.001132 0.002680 0.000000 0.000000 0.000073 5 H 0.006117 0.000110 0.003260 0.000010 0.000333 -0.004988 6 H 0.000110 0.006117 -0.063399 0.000333 0.000010 -0.000168 7 H 0.000148 0.000148 -0.000426 0.000000 0.000000 -0.000002 8 O 0.000883 -0.001634 -0.045188 -0.000051 0.000003 -0.000074 9 O -0.001634 0.000883 -0.001101 0.000003 -0.000051 0.000843 10 C -0.033378 -0.025703 0.345855 0.366294 -0.047075 0.006780 11 C -0.025704 -0.033378 -0.051485 -0.047075 0.366294 -0.035308 12 C 0.345613 -0.039861 0.009586 0.005510 -0.042001 0.370074 13 C 5.086346 0.357711 -0.039861 -0.000176 0.003486 -0.040591 14 C 0.357711 5.086346 0.345612 0.003486 -0.000176 0.005163 15 C -0.039861 0.345612 5.070685 -0.042001 0.005510 -0.000012 16 H -0.000176 0.003486 -0.042001 0.593008 -0.006588 -0.000131 17 H 0.003486 -0.000176 0.005510 -0.006588 0.593008 -0.005887 18 H -0.040591 0.005163 -0.000012 -0.000131 -0.005887 0.610160 19 H 0.362092 -0.032820 0.001505 0.000019 -0.000181 -0.001199 20 H -0.032821 0.362093 -0.033520 -0.000181 0.000019 -0.000134 21 H 0.005163 -0.040591 0.370073 -0.005887 -0.000131 0.000000 22 H -0.030331 0.368586 -0.030486 0.000492 -0.000003 -0.000145 23 H 0.368586 -0.030331 0.001614 -0.000003 0.000492 -0.002395 19 20 21 22 23 1 C -0.000485 -0.000485 -0.000361 0.000016 0.000016 2 C -0.009895 0.002527 0.005512 0.000201 0.004507 3 C 0.002527 -0.009895 -0.036973 0.004507 0.000201 4 H 0.000187 0.000187 0.000073 0.000022 0.000022 5 H 0.000255 -0.000040 -0.000168 0.000008 -0.000159 6 H -0.000040 0.000255 -0.004987 -0.000159 0.000008 7 H 0.000120 0.000120 -0.000002 -0.000002 -0.000002 8 O -0.000389 0.009467 0.000843 0.000158 -0.000019 9 O 0.009469 -0.000389 -0.000074 -0.000019 0.000158 10 C 0.000880 0.005134 -0.035308 -0.004800 0.002125 11 C 0.005134 0.000880 0.006780 0.002125 -0.004800 12 C -0.033519 0.001505 -0.000012 0.001614 -0.030487 13 C 0.362092 -0.032821 0.005163 -0.030331 0.368586 14 C -0.032820 0.362093 -0.040591 0.368586 -0.030331 15 C 0.001505 -0.033520 0.370073 -0.030486 0.001614 16 H 0.000019 -0.000181 -0.005887 0.000492 -0.000003 17 H -0.000181 0.000019 -0.000131 -0.000003 0.000492 18 H -0.001199 -0.000134 0.000000 -0.000145 -0.002395 19 H 0.587374 -0.010006 -0.000134 0.004164 -0.035719 20 H -0.010006 0.587378 -0.001199 -0.035719 0.004164 21 H -0.000134 -0.001199 0.610160 -0.002395 -0.000145 22 H 0.004164 -0.035719 -0.002395 0.591226 -0.010652 23 H -0.035719 0.004164 -0.000145 -0.010652 0.591226 Mulliken charges: 1 1 C 0.206266 2 C 0.126705 3 C 0.126706 4 H 0.119688 5 H 0.141174 6 H 0.141174 7 H 0.143869 8 O -0.507655 9 O -0.507656 10 C -0.118138 11 C -0.118138 12 C -0.148854 13 C -0.280870 14 C -0.280871 15 C -0.148854 16 H 0.130708 17 H 0.130708 18 H 0.129765 19 H 0.150662 20 H 0.150660 21 H 0.129765 22 H 0.141593 23 H 0.141593 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.469823 2 C 0.267878 3 C 0.267880 8 O -0.507655 9 O -0.507656 10 C 0.012570 11 C 0.012570 12 C -0.019088 13 C 0.011385 14 C 0.011382 15 C -0.019089 Electronic spatial extent (au): = 1323.7695 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3910 Y= 0.0000 Z= 0.1094 Tot= 1.3953 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.4538 YY= -66.6830 ZZ= -63.5014 XY= 0.0001 XZ= 2.2532 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4256 YY= -1.8036 ZZ= 1.3780 XY= 0.0001 XZ= 2.2532 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 18.0659 YYY= -0.0003 ZZZ= -2.8484 XYY= -8.7897 XXY= 0.0003 XXZ= 1.5956 XZZ= 5.9717 YZZ= 0.0001 YYZ= -2.2136 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -849.4439 YYYY= -446.1945 ZZZZ= -383.2673 XXXY= 0.0009 XXXZ= 18.3534 YYYX= 0.0002 YYYZ= 0.0000 ZZZX= -7.7355 ZZZY= -0.0004 XXYY= -234.1507 XXZZ= -209.5661 YYZZ= -135.8119 XXYZ= -0.0001 YYXZ= 4.0926 ZZXY= -0.0002 N-N= 6.768686871841D+02 E-N=-2.518930435452D+03 KE= 4.960158397759D+02 1|1| IMPERIAL COLLEGE-CHWS-266|FOpt|RB3LYP|6-31G(d)|C9H12O2|VRT114|24- Nov-2016|0||# opt freq b3lyp/6-31g(d) integral=grid=ultrafine||Title C ard Required||0,1|C,-1.5003117808,-0.9506903202,-0.020356405|C,-3.3489 305897,-0.1722703525,-1.1743376835|C,-3.3490988229,-1.7274953715,-1.17 51494017|H,-1.634655021,-0.951264693,1.0739454892|H,-3.3634831117,0.23 64118853,-2.1894477813|H,-3.3637705949,-2.1351165422,-2.1906837866|H,- 0.4292574329,-0.9506741818,-0.2566335947|O,-2.0986679535,-2.0953337638 ,-0.592500166|O,-2.0984418103,0.1946930013,-0.5912569264|C,-5.79754879 77,-1.6194996262,-1.0469516206|C,-5.7974093578,-0.2798926093,-1.046263 4902|C,-4.5838784475,0.3455272229,-0.3910925997|C,-4.5042997672,-0.173 7409216,1.0716260277|C,-4.5044572164,-1.7280976324,1.0708258981|C,-4.5 841473443,-2.2458435178,-0.3924244886|H,-6.5981762564,-2.224929237,-1. 4637178558|H,-6.5979115999,0.3261318992,-1.4624054685|H,-4.6075678677, 1.4391714712,-0.4129339002|H,-3.6004243377,0.2256763511,1.5430449059|H ,-3.6006600845,-2.1281847466,1.5418282182|H,-4.6080605054,-3.339459874 7,-0.4153928077|H,-5.357547285,-2.1196418202,1.6338710694|H,-5.3573175 346,0.2173945498,1.6350643679||Version=EM64W-G09RevD.01|State=1-A|HF=- 500.58488|RMSD=3.132e-009|RMSF=6.363e-005|Dipole=-0.5477228,0.0000335, 0.0368709|Quadrupole=0.2788297,-1.3409141,1.0620843,-0.0010312,1.66682 35,-0.0015206|PG=C01 [X(C9H12O2)]||@ SCIENCE AND PEACE WILL TRIUMPH OVER IGNORANCE AND WAR -- PASTEUR Job cpu time: 0 days 0 hours 8 minutes 35.0 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 24 14:30:19 2016. 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=1,25=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=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\vrt114\University\Year 3\Transition metal comp labs\exercise2_exo_b3lyp.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.5003117808,-0.9506903202,-0.020356405 C,0,-3.3489305897,-0.1722703525,-1.1743376835 C,0,-3.3490988229,-1.7274953715,-1.1751494017 H,0,-1.634655021,-0.951264693,1.0739454892 H,0,-3.3634831117,0.2364118853,-2.1894477813 H,0,-3.3637705949,-2.1351165422,-2.1906837866 H,0,-0.4292574329,-0.9506741818,-0.2566335947 O,0,-2.0986679535,-2.0953337638,-0.592500166 O,0,-2.0984418103,0.1946930013,-0.5912569264 C,0,-5.7975487977,-1.6194996262,-1.0469516206 C,0,-5.7974093578,-0.2798926093,-1.0462634902 C,0,-4.5838784475,0.3455272229,-0.3910925997 C,0,-4.5042997672,-0.1737409216,1.0716260277 C,0,-4.5044572164,-1.7280976324,1.0708258981 C,0,-4.5841473443,-2.2458435178,-0.3924244886 H,0,-6.5981762564,-2.224929237,-1.4637178558 H,0,-6.5979115999,0.3261318992,-1.4624054685 H,0,-4.6075678677,1.4391714712,-0.4129339002 H,0,-3.6004243377,0.2256763511,1.5430449059 H,0,-3.6006600845,-2.1281847466,1.5418282182 H,0,-4.6080605054,-3.3394598747,-0.4153928077 H,0,-5.357547285,-2.1196418202,1.6338710694 H,0,-5.3573175346,0.2173945498,1.6350643679 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.1025 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.0968 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.4127 calculate D2E/DX2 analytically ! ! R4 R(1,9) 1.4127 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5552 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.0944 calculate D2E/DX2 analytically ! ! R7 R(2,9) 1.4277 calculate D2E/DX2 analytically ! ! R8 R(2,12) 1.5513 calculate D2E/DX2 analytically ! ! R9 R(3,6) 1.0944 calculate D2E/DX2 analytically ! ! R10 R(3,8) 1.4277 calculate D2E/DX2 analytically ! ! R11 R(3,15) 1.5514 calculate D2E/DX2 analytically ! ! R12 R(10,11) 1.3396 calculate D2E/DX2 analytically ! ! R13 R(10,15) 1.5143 calculate D2E/DX2 analytically ! ! R14 R(10,16) 1.0869 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.5143 calculate D2E/DX2 analytically ! ! R16 R(11,17) 1.0869 calculate D2E/DX2 analytically ! ! R17 R(12,13) 1.5542 calculate D2E/DX2 analytically ! ! R18 R(12,18) 1.0941 calculate D2E/DX2 analytically ! ! R19 R(13,14) 1.5544 calculate D2E/DX2 analytically ! ! R20 R(13,19) 1.0949 calculate D2E/DX2 analytically ! ! R21 R(13,23) 1.0946 calculate D2E/DX2 analytically ! ! R22 R(14,15) 1.5542 calculate D2E/DX2 analytically ! ! R23 R(14,20) 1.0949 calculate D2E/DX2 analytically ! ! R24 R(14,22) 1.0946 calculate D2E/DX2 analytically ! ! R25 R(15,21) 1.0941 calculate D2E/DX2 analytically ! ! A1 A(4,1,7) 109.4393 calculate D2E/DX2 analytically ! ! A2 A(4,1,8) 110.4849 calculate D2E/DX2 analytically ! ! A3 A(4,1,9) 110.4843 calculate D2E/DX2 analytically ! ! A4 A(7,1,8) 109.0496 calculate D2E/DX2 analytically ! ! A5 A(7,1,9) 109.0502 calculate D2E/DX2 analytically ! ! A6 A(8,1,9) 108.2977 calculate D2E/DX2 analytically ! ! A7 A(3,2,5) 111.8976 calculate D2E/DX2 analytically ! ! A8 A(3,2,9) 104.9121 calculate D2E/DX2 analytically ! ! A9 A(3,2,12) 109.5087 calculate D2E/DX2 analytically ! ! A10 A(5,2,9) 107.1264 calculate D2E/DX2 analytically ! ! A11 A(5,2,12) 109.4558 calculate D2E/DX2 analytically ! ! A12 A(9,2,12) 113.9068 calculate D2E/DX2 analytically ! ! A13 A(2,3,6) 111.8978 calculate D2E/DX2 analytically ! ! A14 A(2,3,8) 104.9119 calculate D2E/DX2 analytically ! ! A15 A(2,3,15) 109.5087 calculate D2E/DX2 analytically ! ! A16 A(6,3,8) 107.1261 calculate D2E/DX2 analytically ! ! A17 A(6,3,15) 109.4551 calculate D2E/DX2 analytically ! ! A18 A(8,3,15) 113.9079 calculate D2E/DX2 analytically ! ! A19 A(1,8,3) 109.117 calculate D2E/DX2 analytically ! ! A20 A(1,9,2) 109.1171 calculate D2E/DX2 analytically ! ! A21 A(11,10,15) 114.4135 calculate D2E/DX2 analytically ! ! A22 A(11,10,16) 123.8709 calculate D2E/DX2 analytically ! ! A23 A(15,10,16) 121.7098 calculate D2E/DX2 analytically ! ! A24 A(10,11,12) 114.4135 calculate D2E/DX2 analytically ! ! A25 A(10,11,17) 123.8709 calculate D2E/DX2 analytically ! ! A26 A(12,11,17) 121.7097 calculate D2E/DX2 analytically ! ! A27 A(2,12,11) 106.3587 calculate D2E/DX2 analytically ! ! A28 A(2,12,13) 108.8377 calculate D2E/DX2 analytically ! ! A29 A(2,12,18) 109.9247 calculate D2E/DX2 analytically ! ! A30 A(11,12,13) 108.0735 calculate D2E/DX2 analytically ! ! A31 A(11,12,18) 112.7584 calculate D2E/DX2 analytically ! ! A32 A(13,12,18) 110.7235 calculate D2E/DX2 analytically ! ! A33 A(12,13,14) 109.4885 calculate D2E/DX2 analytically ! ! A34 A(12,13,19) 109.0026 calculate D2E/DX2 analytically ! ! A35 A(12,13,23) 108.9756 calculate D2E/DX2 analytically ! ! A36 A(14,13,19) 111.4144 calculate D2E/DX2 analytically ! ! A37 A(14,13,23) 110.9484 calculate D2E/DX2 analytically ! ! A38 A(19,13,23) 106.9397 calculate D2E/DX2 analytically ! ! A39 A(13,14,15) 109.4885 calculate D2E/DX2 analytically ! ! A40 A(13,14,20) 111.4144 calculate D2E/DX2 analytically ! ! A41 A(13,14,22) 110.9485 calculate D2E/DX2 analytically ! ! A42 A(15,14,20) 109.0025 calculate D2E/DX2 analytically ! ! A43 A(15,14,22) 108.9759 calculate D2E/DX2 analytically ! ! A44 A(20,14,22) 106.9394 calculate D2E/DX2 analytically ! ! A45 A(3,15,10) 106.3583 calculate D2E/DX2 analytically ! ! A46 A(3,15,14) 108.838 calculate D2E/DX2 analytically ! ! A47 A(3,15,21) 109.9245 calculate D2E/DX2 analytically ! ! A48 A(10,15,14) 108.0737 calculate D2E/DX2 analytically ! ! A49 A(10,15,21) 112.7584 calculate D2E/DX2 analytically ! ! A50 A(14,15,21) 110.7236 calculate D2E/DX2 analytically ! ! D1 D(4,1,8,3) 101.9892 calculate D2E/DX2 analytically ! ! D2 D(7,1,8,3) -137.689 calculate D2E/DX2 analytically ! ! D3 D(9,1,8,3) -19.1423 calculate D2E/DX2 analytically ! ! D4 D(4,1,9,2) -101.9911 calculate D2E/DX2 analytically ! ! D5 D(7,1,9,2) 137.6872 calculate D2E/DX2 analytically ! ! D6 D(8,1,9,2) 19.1407 calculate D2E/DX2 analytically ! ! D7 D(5,2,3,6) -0.0017 calculate D2E/DX2 analytically ! ! D8 D(5,2,3,8) 115.8138 calculate D2E/DX2 analytically ! ! D9 D(5,2,3,15) -121.5514 calculate D2E/DX2 analytically ! ! D10 D(9,2,3,6) -115.8177 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,8) -0.0022 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,15) 122.6327 calculate D2E/DX2 analytically ! ! D13 D(12,2,3,6) 121.5487 calculate D2E/DX2 analytically ! ! D14 D(12,2,3,8) -122.6358 calculate D2E/DX2 analytically ! ! D15 D(12,2,3,15) -0.0009 calculate D2E/DX2 analytically ! ! D16 D(3,2,9,1) -11.4614 calculate D2E/DX2 analytically ! ! D17 D(5,2,9,1) -130.5339 calculate D2E/DX2 analytically ! ! D18 D(12,2,9,1) 108.2788 calculate D2E/DX2 analytically ! ! D19 D(3,2,12,11) -55.8753 calculate D2E/DX2 analytically ! ! D20 D(3,2,12,13) 60.3414 calculate D2E/DX2 analytically ! ! D21 D(3,2,12,18) -178.2353 calculate D2E/DX2 analytically ! ! D22 D(5,2,12,11) 67.1342 calculate D2E/DX2 analytically ! ! D23 D(5,2,12,13) -176.6491 calculate D2E/DX2 analytically ! ! D24 D(5,2,12,18) -55.2258 calculate D2E/DX2 analytically ! ! D25 D(9,2,12,11) -172.984 calculate D2E/DX2 analytically ! ! D26 D(9,2,12,13) -56.7673 calculate D2E/DX2 analytically ! ! D27 D(9,2,12,18) 64.656 calculate D2E/DX2 analytically ! ! D28 D(2,3,8,1) 11.4651 calculate D2E/DX2 analytically ! ! D29 D(6,3,8,1) 130.5375 calculate D2E/DX2 analytically ! ! D30 D(15,3,8,1) -108.2757 calculate D2E/DX2 analytically ! ! D31 D(2,3,15,10) 55.8767 calculate D2E/DX2 analytically ! ! D32 D(2,3,15,14) -60.3402 calculate D2E/DX2 analytically ! ! D33 D(2,3,15,21) 178.2364 calculate D2E/DX2 analytically ! ! D34 D(6,3,15,10) -67.1325 calculate D2E/DX2 analytically ! ! D35 D(6,3,15,14) 176.6507 calculate D2E/DX2 analytically ! ! D36 D(6,3,15,21) 55.2272 calculate D2E/DX2 analytically ! ! D37 D(8,3,15,10) 172.9859 calculate D2E/DX2 analytically ! ! D38 D(8,3,15,14) 56.7691 calculate D2E/DX2 analytically ! ! D39 D(8,3,15,21) -64.6544 calculate D2E/DX2 analytically ! ! D40 D(15,10,11,12) 0.0 calculate D2E/DX2 analytically ! ! D41 D(15,10,11,17) -179.1298 calculate D2E/DX2 analytically ! ! D42 D(16,10,11,12) 179.1299 calculate D2E/DX2 analytically ! ! D43 D(16,10,11,17) 0.0001 calculate D2E/DX2 analytically ! ! D44 D(11,10,15,3) -58.9727 calculate D2E/DX2 analytically ! ! D45 D(11,10,15,14) 57.7564 calculate D2E/DX2 analytically ! ! D46 D(11,10,15,21) -179.5221 calculate D2E/DX2 analytically ! ! D47 D(16,10,15,3) 121.8765 calculate D2E/DX2 analytically ! ! D48 D(16,10,15,14) -121.3945 calculate D2E/DX2 analytically ! ! D49 D(16,10,15,21) 1.3271 calculate D2E/DX2 analytically ! ! D50 D(10,11,12,2) 58.9725 calculate D2E/DX2 analytically ! ! D51 D(10,11,12,13) -57.7563 calculate D2E/DX2 analytically ! ! D52 D(10,11,12,18) 179.5223 calculate D2E/DX2 analytically ! ! D53 D(17,11,12,2) -121.8768 calculate D2E/DX2 analytically ! ! D54 D(17,11,12,13) 121.3943 calculate D2E/DX2 analytically ! ! D55 D(17,11,12,18) -1.327 calculate D2E/DX2 analytically ! ! D56 D(2,12,13,14) -60.3282 calculate D2E/DX2 analytically ! ! D57 D(2,12,13,19) 61.7783 calculate D2E/DX2 analytically ! ! D58 D(2,12,13,23) 178.1558 calculate D2E/DX2 analytically ! ! D59 D(11,12,13,14) 54.7826 calculate D2E/DX2 analytically ! ! D60 D(11,12,13,19) 176.8891 calculate D2E/DX2 analytically ! ! D61 D(11,12,13,23) -66.7334 calculate D2E/DX2 analytically ! ! D62 D(18,12,13,14) 178.7375 calculate D2E/DX2 analytically ! ! D63 D(18,12,13,19) -59.156 calculate D2E/DX2 analytically ! ! D64 D(18,12,13,23) 57.2215 calculate D2E/DX2 analytically ! ! D65 D(12,13,14,15) -0.0003 calculate D2E/DX2 analytically ! ! D66 D(12,13,14,20) 120.6505 calculate D2E/DX2 analytically ! ! D67 D(12,13,14,22) -120.3202 calculate D2E/DX2 analytically ! ! D68 D(19,13,14,15) -120.6511 calculate D2E/DX2 analytically ! ! D69 D(19,13,14,20) -0.0003 calculate D2E/DX2 analytically ! ! D70 D(19,13,14,22) 119.029 calculate D2E/DX2 analytically ! ! D71 D(23,13,14,15) 120.3192 calculate D2E/DX2 analytically ! ! D72 D(23,13,14,20) -119.03 calculate D2E/DX2 analytically ! ! D73 D(23,13,14,22) -0.0007 calculate D2E/DX2 analytically ! ! D74 D(13,14,15,3) 60.3283 calculate D2E/DX2 analytically ! ! D75 D(13,14,15,10) -54.7822 calculate D2E/DX2 analytically ! ! D76 D(13,14,15,21) -178.7374 calculate D2E/DX2 analytically ! ! D77 D(20,14,15,3) -61.7783 calculate D2E/DX2 analytically ! ! D78 D(20,14,15,10) -176.8888 calculate D2E/DX2 analytically ! ! D79 D(20,14,15,21) 59.1561 calculate D2E/DX2 analytically ! ! D80 D(22,14,15,3) -178.1554 calculate D2E/DX2 analytically ! ! D81 D(22,14,15,10) 66.734 calculate D2E/DX2 analytically ! ! D82 D(22,14,15,21) -57.2211 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 -1.500312 -0.950690 -0.020356 2 6 0 -3.348931 -0.172270 -1.174338 3 6 0 -3.349099 -1.727495 -1.175149 4 1 0 -1.634655 -0.951265 1.073945 5 1 0 -3.363483 0.236412 -2.189448 6 1 0 -3.363771 -2.135117 -2.190684 7 1 0 -0.429257 -0.950674 -0.256634 8 8 0 -2.098668 -2.095334 -0.592500 9 8 0 -2.098442 0.194693 -0.591257 10 6 0 -5.797549 -1.619500 -1.046952 11 6 0 -5.797409 -0.279893 -1.046263 12 6 0 -4.583878 0.345527 -0.391093 13 6 0 -4.504300 -0.173741 1.071626 14 6 0 -4.504457 -1.728098 1.070826 15 6 0 -4.584147 -2.245844 -0.392424 16 1 0 -6.598176 -2.224929 -1.463718 17 1 0 -6.597912 0.326132 -1.462405 18 1 0 -4.607568 1.439171 -0.412934 19 1 0 -3.600424 0.225676 1.543045 20 1 0 -3.600660 -2.128185 1.541828 21 1 0 -4.608061 -3.339460 -0.415393 22 1 0 -5.357547 -2.119642 1.633871 23 1 0 -5.357318 0.217395 1.635064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.314088 0.000000 3 C 2.314084 1.555225 0.000000 4 H 1.102518 2.932635 2.932623 0.000000 5 H 3.096058 1.094386 2.210416 3.879324 0.000000 6 H 3.096073 2.210417 1.094386 3.879323 2.371529 7 H 1.096806 3.157940 3.157942 1.795390 3.708723 8 O 1.412653 2.366403 1.427712 2.073944 3.096294 9 O 1.412653 1.427714 2.366407 2.073937 2.038697 10 C 4.468495 2.847179 2.454181 4.719579 3.267167 11 C 4.468501 2.454187 2.847172 4.719592 2.738145 12 C 3.365414 1.551349 2.537094 3.539198 2.176086 13 C 3.289380 2.525714 2.965913 2.973114 3.479122 14 C 3.289366 2.965906 2.525719 2.973087 3.973727 15 C 3.365397 2.537096 1.551350 3.539164 3.298622 16 H 5.449330 3.854186 3.299578 5.718260 4.128937 17 H 5.449340 3.299586 3.854178 5.718281 3.316349 18 H 3.939619 2.181891 3.491775 4.094289 2.479996 19 H 2.870285 2.757858 3.356579 2.338695 3.740021 20 H 2.870257 3.356565 2.757862 2.338639 4.423798 21 H 3.939591 3.491775 2.181890 4.094233 4.181280 22 H 4.356740 3.963942 3.475376 3.941897 4.913761 23 H 4.356757 3.475370 3.963943 3.941933 4.313077 6 7 8 9 10 6 H 0.000000 7 H 3.708749 0.000000 8 O 2.038690 2.051824 0.000000 9 O 3.096326 2.051832 2.290027 0.000000 10 C 2.738113 5.467219 3.756949 4.145159 0.000000 11 C 3.267132 5.467222 4.145168 3.756943 1.339607 12 C 3.298604 4.354204 3.489217 2.498042 2.400933 13 C 3.973722 4.355900 3.499843 2.947724 2.872470 14 C 3.479120 4.355891 2.947768 3.499793 2.483719 15 C 2.176078 4.354195 2.498057 3.489195 1.514284 16 H 3.316312 6.413762 4.584909 5.182989 1.086850 17 H 4.128898 6.413768 5.182994 4.584911 2.144450 18 H 4.181263 4.816022 4.338151 2.806464 3.342679 19 H 4.423808 3.831311 3.493267 2.610011 3.865244 20 H 3.740028 3.831291 2.610061 3.493204 3.433200 21 H 2.479992 4.816004 2.806469 4.338128 2.184494 22 H 4.313074 5.406342 3.946849 4.574834 2.762346 23 H 4.913745 5.406356 4.574883 3.946808 3.280426 11 12 13 14 15 11 C 0.000000 12 C 1.514284 0.000000 13 C 2.483718 1.554194 0.000000 14 C 2.872471 2.538392 1.554357 0.000000 15 C 2.400932 2.591371 2.538391 1.554192 0.000000 16 H 2.144449 3.437320 3.875521 3.324818 2.281320 17 H 1.086850 2.281319 3.324816 3.875522 3.437319 18 H 2.184493 1.094119 2.194554 3.499110 3.685146 19 H 3.433200 2.173116 1.094879 2.203973 3.289706 20 H 3.865244 3.289704 2.203975 1.094880 2.173114 21 H 3.342679 3.685147 3.499110 2.194554 1.094119 22 H 3.280439 3.282697 2.197881 1.094573 2.172544 23 H 2.762335 2.172542 1.094573 2.197880 3.282689 16 17 18 19 20 16 H 0.000000 17 H 2.551061 0.000000 18 H 4.300268 2.510322 0.000000 19 H 4.902306 4.245910 2.512521 0.000000 20 H 4.245912 4.902306 4.190583 2.353861 0.000000 21 H 2.510324 4.300268 4.778632 4.190585 2.512520 22 H 3.338458 4.136090 4.173372 2.931936 1.759317 23 H 4.136076 3.338445 2.499832 1.759321 2.931941 21 22 23 21 H 0.000000 22 H 2.499834 0.000000 23 H 4.173365 2.337037 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 2.290083 0.000008 0.308275 2 6 0 0.428512 0.777595 -0.825264 3 6 0 0.428515 -0.777630 -0.825229 4 1 0 2.168057 0.000015 1.404018 5 1 0 0.402495 1.185722 -1.840369 6 1 0 0.402470 -1.185807 -1.840312 7 1 0 3.358412 0.000013 0.059966 8 8 0 1.685463 -1.145013 -0.256481 9 8 0 1.685437 1.145014 -0.256485 10 6 0 -2.018350 -0.669835 -0.669559 11 6 0 -2.018359 0.669772 -0.669601 12 6 0 -0.797609 1.295683 -0.028460 13 6 0 -0.701523 0.777221 1.433553 14 6 0 -0.701509 -0.777136 1.433599 15 6 0 -0.797591 -1.295688 -0.028380 16 1 0 -2.823544 -1.275580 -1.076964 17 1 0 -2.823562 1.275482 -1.077042 18 1 0 -0.821670 2.389312 -0.050628 19 1 0 0.207551 1.176994 1.894558 20 1 0 0.207576 -1.176867 1.894624 21 1 0 -0.821634 -2.389320 -0.050484 22 1 0 -1.548166 -1.168468 2.006417 23 1 0 -1.548195 1.168569 2.006337 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0112533 1.1810972 1.0822789 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 676.8686871841 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= 7.26D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\vrt114\University\Year 3\Transition metal comp labs\exercise2_exo_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=164757679. 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) = -500.584879967 A.U. after 1 cycles NFock= 1 Conv=0.17D-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= 7.58D+01 3.97D+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= 1.32D+01 8.23D-01. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 9.73D-02 3.91D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 2.90D-04 2.21D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 3.92D-07 8.51D-05. 48 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 2.92D-10 2.10D-06. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 2.13D-13 5.96D-08. 1 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 1.58D-16 1.83D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 398 with 72 vectors. Isotropic polarizability for W= 0.000000 87.54 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 -- -19.15184 -19.15184 -10.27632 -10.23797 -10.23779 Alpha occ. eigenvalues -- -10.19212 -10.19210 -10.18527 -10.18442 -10.18256 Alpha occ. eigenvalues -- -10.18238 -1.08217 -0.99191 -0.86263 -0.75232 Alpha occ. eigenvalues -- -0.74953 -0.74118 -0.64160 -0.61845 -0.59218 Alpha occ. eigenvalues -- -0.58782 -0.52792 -0.50961 -0.49768 -0.48523 Alpha occ. eigenvalues -- -0.44839 -0.43797 -0.43331 -0.40526 -0.40503 Alpha occ. eigenvalues -- -0.39497 -0.38605 -0.37605 -0.35186 -0.33599 Alpha occ. eigenvalues -- -0.32366 -0.30712 -0.29988 -0.26217 -0.26130 Alpha occ. eigenvalues -- -0.23771 Alpha virt. eigenvalues -- 0.01201 0.08132 0.10156 0.10910 0.13078 Alpha virt. eigenvalues -- 0.13595 0.14075 0.14498 0.15470 0.17193 Alpha virt. eigenvalues -- 0.17330 0.17611 0.20196 0.20530 0.21065 Alpha virt. eigenvalues -- 0.22041 0.22372 0.22763 0.23992 0.24676 Alpha virt. eigenvalues -- 0.25517 0.28052 0.31716 0.34529 0.39857 Alpha virt. eigenvalues -- 0.42240 0.48773 0.50029 0.51627 0.53850 Alpha virt. eigenvalues -- 0.55194 0.55508 0.56425 0.59583 0.59590 Alpha virt. eigenvalues -- 0.61122 0.62248 0.63527 0.64074 0.66718 Alpha virt. eigenvalues -- 0.67516 0.67878 0.71088 0.71145 0.76819 Alpha virt. eigenvalues -- 0.78471 0.80788 0.81103 0.82514 0.83163 Alpha virt. eigenvalues -- 0.84535 0.84826 0.85254 0.86464 0.86753 Alpha virt. eigenvalues -- 0.88026 0.89904 0.91607 0.92076 0.93383 Alpha virt. eigenvalues -- 0.94080 0.94860 0.96371 1.02693 1.03198 Alpha virt. eigenvalues -- 1.08795 1.10653 1.11228 1.16013 1.17482 Alpha virt. eigenvalues -- 1.19820 1.21354 1.25614 1.30473 1.33032 Alpha virt. eigenvalues -- 1.37306 1.39218 1.48518 1.48908 1.53250 Alpha virt. eigenvalues -- 1.58337 1.60895 1.62652 1.63870 1.67130 Alpha virt. eigenvalues -- 1.69917 1.71244 1.74330 1.76612 1.77160 Alpha virt. eigenvalues -- 1.78109 1.83563 1.83729 1.87133 1.90589 Alpha virt. eigenvalues -- 1.92567 1.93262 1.99703 2.01104 2.01492 Alpha virt. eigenvalues -- 2.02179 2.05151 2.05674 2.07277 2.09660 Alpha virt. eigenvalues -- 2.12504 2.12981 2.18747 2.21069 2.21614 Alpha virt. eigenvalues -- 2.24410 2.26285 2.31059 2.36646 2.37328 Alpha virt. eigenvalues -- 2.39134 2.41223 2.44128 2.46319 2.46831 Alpha virt. eigenvalues -- 2.48842 2.54478 2.57278 2.62363 2.66995 Alpha virt. eigenvalues -- 2.67644 2.69528 2.70685 2.72708 2.77710 Alpha virt. eigenvalues -- 2.82147 2.82561 2.86914 2.89878 2.92683 Alpha virt. eigenvalues -- 2.99090 3.15564 4.01861 4.17453 4.21426 Alpha virt. eigenvalues -- 4.26808 4.27414 4.41460 4.42813 4.56018 Alpha virt. eigenvalues -- 4.56466 4.71281 5.03166 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.642204 -0.057818 -0.057818 0.352769 0.005700 0.005700 2 C -0.057818 4.895985 0.330842 0.002013 0.375329 -0.036461 3 C -0.057818 0.330842 4.895983 0.002012 -0.036462 0.375329 4 H 0.352769 0.002013 0.002012 0.701419 -0.000609 -0.000609 5 H 0.005700 0.375329 -0.036462 -0.000609 0.615046 -0.006000 6 H 0.005700 -0.036461 0.375329 -0.000609 -0.006000 0.615045 7 H 0.373251 0.002833 0.002833 -0.073315 0.000247 0.000247 8 O 0.264160 -0.032038 0.227099 -0.053403 0.002695 -0.042481 9 O 0.264158 0.227098 -0.032037 -0.053405 -0.042481 0.002695 10 C -0.000127 -0.017404 -0.033715 -0.000110 0.001586 0.002434 11 C -0.000127 -0.033714 -0.017404 -0.000110 0.002434 0.001586 12 C 0.001072 0.347084 -0.048201 0.002680 -0.063398 0.003260 13 C 0.000599 -0.025790 -0.024568 -0.001132 0.006117 0.000110 14 C 0.000599 -0.024568 -0.025789 -0.001132 0.000110 0.006117 15 C 0.001072 -0.048202 0.347083 0.002680 0.003260 -0.063399 16 H 0.000001 0.000008 0.002221 0.000000 0.000010 0.000333 17 H 0.000001 0.002221 0.000008 0.000000 0.000333 0.000010 18 H -0.000361 -0.036973 0.005512 0.000073 -0.004988 -0.000168 19 H -0.000485 -0.009895 0.002527 0.000187 0.000255 -0.000040 20 H -0.000485 0.002527 -0.009895 0.000187 -0.000040 0.000255 21 H -0.000361 0.005512 -0.036973 0.000073 -0.000168 -0.004987 22 H 0.000016 0.000201 0.004507 0.000022 0.000008 -0.000159 23 H 0.000016 0.004507 0.000201 0.000022 -0.000159 0.000008 7 8 9 10 11 12 1 C 0.373251 0.264160 0.264158 -0.000127 -0.000127 0.001072 2 C 0.002833 -0.032038 0.227098 -0.017404 -0.033714 0.347084 3 C 0.002833 0.227099 -0.032037 -0.033715 -0.017404 -0.048201 4 H -0.073315 -0.053403 -0.053405 -0.000110 -0.000110 0.002680 5 H 0.000247 0.002695 -0.042481 0.001586 0.002434 -0.063398 6 H 0.000247 -0.042481 0.002695 0.002434 0.001586 0.003260 7 H 0.617502 -0.033587 -0.033587 0.000015 0.000015 -0.000426 8 O -0.033587 8.257483 -0.048494 0.002475 0.000847 -0.001101 9 O -0.033587 -0.048494 8.257489 0.000847 0.002475 -0.045190 10 C 0.000015 0.002475 0.000847 4.978303 0.654518 -0.051486 11 C 0.000015 0.000847 0.002475 0.654518 4.978299 0.345858 12 C -0.000426 -0.001101 -0.045190 -0.051486 0.345858 5.070680 13 C 0.000148 0.000883 -0.001634 -0.033378 -0.025704 0.345613 14 C 0.000148 -0.001634 0.000883 -0.025703 -0.033378 -0.039861 15 C -0.000426 -0.045188 -0.001101 0.345855 -0.051485 0.009586 16 H 0.000000 -0.000051 0.000003 0.366294 -0.047075 0.005510 17 H 0.000000 0.000003 -0.000051 -0.047075 0.366294 -0.042001 18 H -0.000002 -0.000074 0.000843 0.006780 -0.035308 0.370074 19 H 0.000120 -0.000389 0.009469 0.000880 0.005134 -0.033519 20 H 0.000120 0.009467 -0.000389 0.005134 0.000880 0.001505 21 H -0.000002 0.000843 -0.000074 -0.035308 0.006780 -0.000012 22 H -0.000002 0.000158 -0.000019 -0.004800 0.002125 0.001614 23 H -0.000002 -0.000019 0.000158 0.002125 -0.004800 -0.030487 13 14 15 16 17 18 1 C 0.000599 0.000599 0.001072 0.000001 0.000001 -0.000361 2 C -0.025790 -0.024568 -0.048202 0.000008 0.002221 -0.036973 3 C -0.024568 -0.025789 0.347083 0.002221 0.000008 0.005512 4 H -0.001132 -0.001132 0.002680 0.000000 0.000000 0.000073 5 H 0.006117 0.000110 0.003260 0.000010 0.000333 -0.004988 6 H 0.000110 0.006117 -0.063399 0.000333 0.000010 -0.000168 7 H 0.000148 0.000148 -0.000426 0.000000 0.000000 -0.000002 8 O 0.000883 -0.001634 -0.045188 -0.000051 0.000003 -0.000074 9 O -0.001634 0.000883 -0.001101 0.000003 -0.000051 0.000843 10 C -0.033378 -0.025703 0.345855 0.366294 -0.047075 0.006780 11 C -0.025704 -0.033378 -0.051485 -0.047075 0.366294 -0.035308 12 C 0.345613 -0.039861 0.009586 0.005510 -0.042001 0.370074 13 C 5.086346 0.357711 -0.039861 -0.000176 0.003486 -0.040591 14 C 0.357711 5.086346 0.345612 0.003486 -0.000176 0.005163 15 C -0.039861 0.345612 5.070685 -0.042001 0.005510 -0.000012 16 H -0.000176 0.003486 -0.042001 0.593008 -0.006588 -0.000131 17 H 0.003486 -0.000176 0.005510 -0.006588 0.593008 -0.005887 18 H -0.040591 0.005163 -0.000012 -0.000131 -0.005887 0.610160 19 H 0.362092 -0.032820 0.001505 0.000019 -0.000181 -0.001199 20 H -0.032821 0.362093 -0.033520 -0.000181 0.000019 -0.000134 21 H 0.005163 -0.040591 0.370073 -0.005887 -0.000131 0.000000 22 H -0.030331 0.368586 -0.030486 0.000492 -0.000003 -0.000145 23 H 0.368586 -0.030331 0.001614 -0.000003 0.000492 -0.002395 19 20 21 22 23 1 C -0.000485 -0.000485 -0.000361 0.000016 0.000016 2 C -0.009895 0.002527 0.005512 0.000201 0.004507 3 C 0.002527 -0.009895 -0.036973 0.004507 0.000201 4 H 0.000187 0.000187 0.000073 0.000022 0.000022 5 H 0.000255 -0.000040 -0.000168 0.000008 -0.000159 6 H -0.000040 0.000255 -0.004987 -0.000159 0.000008 7 H 0.000120 0.000120 -0.000002 -0.000002 -0.000002 8 O -0.000389 0.009467 0.000843 0.000158 -0.000019 9 O 0.009469 -0.000389 -0.000074 -0.000019 0.000158 10 C 0.000880 0.005134 -0.035308 -0.004800 0.002125 11 C 0.005134 0.000880 0.006780 0.002125 -0.004800 12 C -0.033519 0.001505 -0.000012 0.001614 -0.030487 13 C 0.362092 -0.032821 0.005163 -0.030331 0.368586 14 C -0.032820 0.362093 -0.040591 0.368586 -0.030331 15 C 0.001505 -0.033520 0.370073 -0.030486 0.001614 16 H 0.000019 -0.000181 -0.005887 0.000492 -0.000003 17 H -0.000181 0.000019 -0.000131 -0.000003 0.000492 18 H -0.001199 -0.000134 0.000000 -0.000145 -0.002395 19 H 0.587374 -0.010006 -0.000134 0.004164 -0.035719 20 H -0.010006 0.587378 -0.001199 -0.035719 0.004164 21 H -0.000134 -0.001199 0.610160 -0.002395 -0.000145 22 H 0.004164 -0.035719 -0.002395 0.591226 -0.010652 23 H -0.035719 0.004164 -0.000145 -0.010652 0.591226 Mulliken charges: 1 1 C 0.206265 2 C 0.126705 3 C 0.126706 4 H 0.119688 5 H 0.141174 6 H 0.141174 7 H 0.143869 8 O -0.507655 9 O -0.507656 10 C -0.118139 11 C -0.118138 12 C -0.148854 13 C -0.280869 14 C -0.280871 15 C -0.148854 16 H 0.130708 17 H 0.130708 18 H 0.129765 19 H 0.150662 20 H 0.150660 21 H 0.129765 22 H 0.141593 23 H 0.141593 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.469823 2 C 0.267879 3 C 0.267880 8 O -0.507655 9 O -0.507656 10 C 0.012570 11 C 0.012571 12 C -0.019088 13 C 0.011385 14 C 0.011382 15 C -0.019089 APT charges: 1 1 C 0.840708 2 C 0.440090 3 C 0.440094 4 H -0.105354 5 H -0.066607 6 H -0.066604 7 H -0.075603 8 O -0.690660 9 O -0.690660 10 C -0.029050 11 C -0.029048 12 C 0.045496 13 C 0.072424 14 C 0.072425 15 C 0.045493 16 H 0.006840 17 H 0.006840 18 H -0.046283 19 H -0.023065 20 H -0.023067 21 H -0.046283 22 H -0.039063 23 H -0.039063 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.659751 2 C 0.373483 3 C 0.373490 8 O -0.690660 9 O -0.690660 10 C -0.022210 11 C -0.022209 12 C -0.000787 13 C 0.010297 14 C 0.010295 15 C -0.000790 Electronic spatial extent (au): = 1323.7695 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3910 Y= 0.0000 Z= 0.1094 Tot= 1.3953 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.4538 YY= -66.6830 ZZ= -63.5014 XY= 0.0001 XZ= 2.2532 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4256 YY= -1.8036 ZZ= 1.3780 XY= 0.0001 XZ= 2.2532 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 18.0659 YYY= -0.0003 ZZZ= -2.8484 XYY= -8.7897 XXY= 0.0003 XXZ= 1.5956 XZZ= 5.9717 YZZ= 0.0001 YYZ= -2.2136 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -849.4439 YYYY= -446.1945 ZZZZ= -383.2673 XXXY= 0.0009 XXXZ= 18.3533 YYYX= 0.0002 YYYZ= 0.0000 ZZZX= -7.7355 ZZZY= -0.0004 XXYY= -234.1508 XXZZ= -209.5662 YYZZ= -135.8119 XXYZ= -0.0001 YYXZ= 4.0926 ZZXY= -0.0002 N-N= 6.768686871841D+02 E-N=-2.518930432102D+03 KE= 4.960158390130D+02 Exact polarizability: 96.208 0.000 87.408 6.483 0.000 78.992 Approx polarizability: 131.463 0.000 142.596 10.735 -0.001 114.211 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 --- -8.6029 -0.0006 -0.0004 0.0004 3.4115 5.1831 Low frequencies --- 109.4821 160.0222 236.5470 Diagonal vibrational polarizability: 12.0904813 3.4761666 9.7727472 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 -- 109.4797 160.0205 236.5462 Red. masses -- 5.2691 2.3089 4.1911 Frc consts -- 0.0372 0.0348 0.1382 IR Inten -- 0.0524 7.8516 4.4461 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.16 0.00 -0.20 0.00 0.19 -0.06 0.00 0.10 2 6 -0.02 -0.03 -0.05 0.00 0.00 -0.04 0.00 0.00 -0.07 3 6 0.02 -0.03 0.05 0.00 0.00 -0.04 0.00 0.00 -0.07 4 1 0.00 0.42 0.00 -0.66 0.00 0.14 0.03 0.00 0.11 5 1 -0.20 -0.09 -0.06 -0.02 0.02 -0.03 0.14 0.01 -0.07 6 1 0.20 -0.09 0.06 -0.02 -0.02 -0.03 0.14 -0.01 -0.07 7 1 0.00 0.06 0.00 -0.10 0.00 0.64 -0.07 0.00 0.02 8 8 -0.06 0.04 0.30 0.04 0.02 -0.10 -0.10 -0.01 0.16 9 8 0.06 0.04 -0.30 0.04 -0.02 -0.10 -0.10 0.01 0.16 10 6 -0.02 0.08 -0.06 0.01 0.00 0.04 -0.09 0.00 0.06 11 6 0.02 0.08 0.06 0.01 0.00 0.04 -0.09 0.00 0.06 12 6 0.06 -0.03 0.08 0.02 0.00 0.00 -0.01 0.00 -0.11 13 6 0.08 -0.14 0.05 0.04 0.00 0.00 0.21 0.00 -0.12 14 6 -0.08 -0.14 -0.05 0.04 0.00 0.00 0.21 0.00 -0.12 15 6 -0.06 -0.03 -0.08 0.02 0.00 0.00 -0.01 0.00 -0.11 16 1 -0.04 0.14 -0.11 0.00 0.00 0.06 -0.17 0.00 0.21 17 1 0.04 0.14 0.11 0.00 0.00 0.06 -0.17 0.00 0.21 18 1 0.12 -0.03 0.16 0.02 0.00 0.01 0.00 0.00 -0.12 19 1 0.13 -0.25 0.04 0.03 0.01 0.01 0.28 0.01 -0.28 20 1 -0.13 -0.25 -0.04 0.03 -0.01 0.01 0.28 -0.01 -0.28 21 1 -0.12 -0.03 -0.16 0.02 0.00 0.01 0.00 0.00 -0.12 22 1 -0.14 -0.10 -0.11 0.03 0.01 0.00 0.30 0.01 0.02 23 1 0.14 -0.10 0.11 0.03 -0.01 0.00 0.30 -0.01 0.02 4 5 6 A A A Frequencies -- 250.4452 349.8833 366.9417 Red. masses -- 1.8138 2.4548 4.5020 Frc consts -- 0.0670 0.1771 0.3571 IR Inten -- 0.0727 1.3677 0.0503 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 0.07 0.00 0.01 0.00 0.12 0.00 2 6 0.01 0.01 0.01 0.07 -0.01 -0.03 -0.05 -0.18 -0.05 3 6 -0.01 0.01 -0.01 0.07 0.01 -0.03 0.05 -0.18 0.05 4 1 0.00 0.03 0.00 0.05 0.00 0.01 0.00 0.04 0.00 5 1 -0.02 0.02 0.02 0.11 0.00 -0.03 -0.03 -0.28 -0.09 6 1 0.02 0.02 -0.02 0.11 0.00 -0.03 0.03 -0.28 0.09 7 1 0.00 -0.06 0.00 0.07 0.00 0.02 0.00 0.31 0.00 8 8 -0.04 -0.02 0.05 0.07 0.00 0.00 0.21 0.03 -0.08 9 8 0.04 -0.02 -0.05 0.07 0.00 0.00 -0.21 0.03 0.08 10 6 -0.01 0.03 0.03 -0.08 0.00 0.13 -0.03 0.17 0.01 11 6 0.01 0.03 -0.03 -0.08 0.00 0.13 0.03 0.17 -0.01 12 6 0.00 0.01 0.01 0.03 0.00 -0.07 0.09 -0.03 -0.04 13 6 -0.17 -0.01 0.02 -0.12 0.00 -0.06 -0.02 -0.05 -0.02 14 6 0.17 -0.01 -0.02 -0.12 0.00 -0.06 0.02 -0.05 0.02 15 6 0.00 0.01 -0.01 0.03 0.00 -0.07 -0.09 -0.03 0.04 16 1 -0.03 0.03 0.04 -0.26 0.00 0.48 -0.08 0.24 0.02 17 1 0.03 0.03 -0.04 -0.26 0.00 0.48 0.08 0.24 -0.02 18 1 0.01 0.01 0.02 0.04 0.00 -0.09 0.32 -0.03 -0.02 19 1 -0.36 0.17 0.25 -0.18 -0.01 0.08 -0.10 -0.02 0.09 20 1 0.36 0.17 -0.25 -0.18 0.01 0.08 0.10 -0.02 -0.09 21 1 -0.01 0.01 -0.02 0.04 0.00 -0.09 -0.32 -0.03 0.02 22 1 0.39 -0.21 0.18 -0.20 0.00 -0.19 0.11 -0.07 0.15 23 1 -0.39 -0.21 -0.18 -0.20 0.00 -0.19 -0.11 -0.07 -0.15 7 8 9 A A A Frequencies -- 397.3120 489.1880 584.4749 Red. masses -- 4.5433 4.1545 4.1203 Frc consts -- 0.4226 0.5858 0.8293 IR Inten -- 0.4110 1.9125 0.3575 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 0.00 0.13 0.00 0.06 0.00 -0.06 0.00 2 6 0.09 0.09 -0.04 0.02 0.00 0.11 -0.09 0.03 0.00 3 6 -0.09 0.09 0.04 0.02 0.00 0.11 0.09 0.03 0.00 4 1 0.00 0.01 0.00 0.02 0.00 0.05 0.00 -0.02 0.00 5 1 0.18 0.07 -0.06 0.03 -0.03 0.10 -0.10 0.04 0.00 6 1 -0.18 0.07 0.06 0.03 0.03 0.10 0.10 0.04 0.00 7 1 0.00 -0.05 0.00 0.15 0.00 0.16 0.00 0.04 0.00 8 8 -0.08 0.09 -0.04 0.17 0.01 -0.04 0.06 -0.10 0.05 9 8 0.08 0.09 0.04 0.17 -0.01 -0.04 -0.06 -0.10 -0.05 10 6 -0.14 -0.02 0.21 -0.20 0.00 -0.08 0.09 0.13 0.18 11 6 0.14 -0.02 -0.21 -0.20 0.00 -0.08 -0.09 0.13 -0.18 12 6 0.10 -0.04 -0.10 -0.17 -0.02 0.00 -0.19 0.09 -0.02 13 6 0.03 -0.16 -0.09 0.04 0.00 -0.01 -0.03 -0.09 -0.03 14 6 -0.03 -0.16 0.09 0.04 0.00 -0.01 0.03 -0.09 0.03 15 6 -0.10 -0.04 0.10 -0.17 0.02 0.00 0.19 0.09 0.02 16 1 -0.26 0.01 0.41 -0.13 -0.04 -0.16 0.13 -0.04 0.35 17 1 0.26 0.01 -0.41 -0.13 0.04 -0.16 -0.13 -0.04 -0.35 18 1 0.02 -0.04 0.05 -0.22 -0.03 0.00 -0.09 0.10 0.12 19 1 0.01 -0.17 -0.05 0.19 -0.02 -0.29 0.10 -0.10 -0.28 20 1 -0.01 -0.17 0.05 0.19 0.02 -0.29 -0.10 -0.10 0.28 21 1 -0.02 -0.04 -0.05 -0.22 0.03 0.00 0.09 0.10 -0.12 22 1 -0.02 -0.09 0.15 0.23 -0.03 0.24 -0.14 -0.10 -0.23 23 1 0.02 -0.09 -0.15 0.23 0.03 0.24 0.14 -0.10 0.23 10 11 12 A A A Frequencies -- 621.1413 638.7639 716.7942 Red. masses -- 3.7236 5.9241 1.5326 Frc consts -- 0.8464 1.4242 0.4639 IR Inten -- 0.3767 4.0512 37.2826 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.05 0.00 0.00 0.00 -0.01 0.02 0.00 0.02 2 6 -0.05 -0.05 0.12 -0.10 0.05 0.21 0.02 0.01 -0.06 3 6 0.05 -0.05 -0.12 -0.10 -0.05 0.21 0.02 -0.01 -0.06 4 1 0.00 0.04 0.00 -0.03 0.00 -0.01 0.04 0.00 0.02 5 1 -0.20 0.07 0.17 -0.10 -0.19 0.12 0.05 0.06 -0.04 6 1 0.20 0.07 -0.17 -0.10 0.19 0.12 0.05 -0.06 -0.04 7 1 0.00 0.11 0.00 0.00 0.00 0.01 0.02 0.00 0.01 8 8 0.04 -0.02 0.02 0.02 0.00 -0.03 0.01 0.01 0.01 9 8 -0.04 -0.02 -0.02 0.02 0.00 -0.03 0.01 -0.01 0.01 10 6 -0.16 -0.06 0.14 0.14 -0.01 0.07 -0.04 0.00 0.12 11 6 0.16 -0.06 -0.14 0.14 0.01 0.07 -0.04 0.00 0.12 12 6 0.02 -0.03 0.13 -0.03 0.30 -0.01 -0.02 0.03 0.02 13 6 0.01 0.11 0.14 -0.01 0.05 -0.22 -0.01 0.01 -0.05 14 6 -0.01 0.11 -0.14 -0.01 -0.05 -0.22 -0.01 -0.01 -0.05 15 6 -0.02 -0.03 -0.13 -0.03 -0.30 -0.01 -0.02 -0.03 0.02 16 1 -0.31 0.02 0.33 -0.03 0.19 0.13 0.30 0.02 -0.59 17 1 0.31 0.02 -0.33 -0.03 -0.19 0.13 0.30 -0.02 -0.59 18 1 0.02 -0.03 -0.05 -0.10 0.29 -0.04 -0.03 0.03 0.03 19 1 0.07 0.04 0.08 0.04 -0.09 -0.21 -0.05 0.01 0.04 20 1 -0.07 0.04 -0.08 0.04 0.09 -0.21 -0.05 -0.01 0.04 21 1 -0.02 -0.03 0.05 -0.10 -0.29 -0.04 -0.03 -0.03 0.03 22 1 -0.07 0.09 -0.24 0.06 0.07 -0.04 -0.06 0.05 -0.09 23 1 0.07 0.09 0.24 0.07 -0.07 -0.04 -0.06 -0.05 -0.09 13 14 15 A A A Frequencies -- 743.6823 793.6452 797.0877 Red. masses -- 9.8871 5.1405 3.9078 Frc consts -- 3.2218 1.9077 1.4628 IR Inten -- 0.2091 5.0976 0.0242 Atom AN X Y Z X Y Z X Y Z 1 6 0.18 0.00 0.16 0.00 -0.04 0.00 0.05 0.00 0.04 2 6 -0.12 -0.17 0.00 -0.02 0.20 -0.15 0.03 0.11 -0.18 3 6 -0.12 0.17 0.00 0.02 0.20 0.14 0.03 -0.11 -0.18 4 1 0.44 0.00 0.23 0.00 0.03 0.00 0.12 0.00 0.05 5 1 -0.03 -0.05 0.05 0.00 0.16 -0.18 0.17 0.25 -0.13 6 1 -0.03 0.05 0.05 0.00 0.16 0.18 0.17 -0.25 -0.13 7 1 0.16 0.00 -0.02 0.00 0.27 0.00 0.04 0.00 0.00 8 8 -0.05 0.48 -0.04 0.18 -0.15 0.05 0.02 0.06 0.03 9 8 -0.05 -0.48 -0.04 -0.18 -0.15 -0.05 0.02 -0.06 0.03 10 6 0.03 0.00 0.00 -0.11 -0.10 -0.05 0.03 -0.01 -0.03 11 6 0.03 0.00 0.00 0.11 -0.10 0.05 0.03 0.01 -0.03 12 6 0.04 -0.04 -0.01 0.08 0.11 -0.01 -0.08 0.20 -0.02 13 6 0.00 -0.01 -0.03 0.06 -0.02 0.02 -0.03 0.08 0.16 14 6 0.00 0.01 -0.03 -0.06 -0.02 -0.02 -0.03 -0.08 0.16 15 6 0.04 0.04 -0.01 -0.08 0.11 0.01 -0.08 -0.20 -0.02 16 1 0.02 -0.01 0.04 -0.15 -0.03 -0.06 -0.16 0.15 0.10 17 1 0.02 0.01 0.04 0.15 -0.03 0.06 -0.16 -0.15 0.10 18 1 0.16 -0.04 -0.07 -0.22 0.11 0.06 -0.20 0.20 -0.04 19 1 -0.01 -0.02 -0.01 -0.07 -0.07 0.31 0.07 -0.02 0.06 20 1 -0.01 0.02 -0.01 0.07 -0.07 -0.31 0.07 0.02 0.06 21 1 0.16 0.04 -0.07 0.22 0.11 -0.06 -0.20 -0.20 -0.04 22 1 -0.02 0.00 -0.07 0.09 -0.05 0.19 0.08 -0.13 0.28 23 1 -0.02 0.00 -0.07 -0.09 -0.05 -0.19 0.08 0.13 0.28 16 17 18 A A A Frequencies -- 832.8966 835.1777 870.1578 Red. masses -- 1.5246 2.6299 2.1879 Frc consts -- 0.6231 1.0808 0.9761 IR Inten -- 7.4320 4.5486 7.1002 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 -0.02 2 6 -0.02 0.00 0.03 -0.06 0.06 0.09 0.02 -0.10 0.05 3 6 -0.02 0.00 0.03 0.06 0.06 -0.09 0.02 0.10 0.05 4 1 0.00 0.00 0.00 0.00 0.01 0.00 -0.07 0.00 -0.03 5 1 0.01 -0.08 0.00 -0.15 0.24 0.17 0.01 -0.28 -0.02 6 1 0.01 0.08 0.00 0.15 0.24 -0.17 0.01 0.28 -0.02 7 1 0.00 0.00 -0.01 0.00 0.10 0.00 -0.02 0.00 0.00 8 8 0.01 0.00 0.00 0.03 -0.04 0.03 -0.02 -0.02 -0.01 9 8 0.01 0.00 0.00 -0.03 -0.04 -0.03 -0.02 0.02 -0.01 10 6 -0.06 -0.01 -0.04 -0.06 0.03 -0.04 -0.03 0.00 0.03 11 6 -0.06 0.01 -0.04 0.06 0.03 0.04 -0.03 0.00 0.03 12 6 0.02 0.05 -0.02 0.00 -0.11 0.03 0.04 0.03 -0.10 13 6 0.10 0.05 0.04 -0.02 0.01 -0.18 -0.03 0.13 0.08 14 6 0.10 -0.05 0.04 0.02 0.01 0.18 -0.03 -0.13 0.08 15 6 0.02 -0.05 -0.02 0.00 -0.11 -0.03 0.04 -0.03 -0.10 16 1 -0.07 -0.01 -0.02 -0.14 0.20 -0.13 0.07 0.01 -0.19 17 1 -0.07 0.01 -0.02 0.14 0.20 0.13 0.07 -0.01 -0.19 18 1 0.00 0.05 -0.07 -0.03 -0.11 0.14 0.19 0.02 -0.38 19 1 -0.19 0.34 0.34 -0.01 0.16 -0.32 0.11 -0.03 -0.04 20 1 -0.19 -0.34 0.34 0.01 0.16 0.32 0.11 0.03 -0.04 21 1 0.00 -0.05 -0.07 0.03 -0.11 -0.14 0.19 -0.02 -0.38 22 1 -0.23 0.28 -0.22 -0.01 0.16 0.23 0.10 -0.31 0.15 23 1 -0.23 -0.28 -0.22 0.01 0.16 -0.23 0.10 0.31 0.15 19 20 21 A A A Frequencies -- 952.3336 963.0752 964.0625 Red. masses -- 2.2666 2.4475 1.4015 Frc consts -- 1.2112 1.3375 0.7675 IR Inten -- 15.6058 0.2317 0.0002 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.15 0.00 0.04 0.00 0.03 0.00 0.00 0.00 2 6 0.01 0.00 0.12 -0.02 -0.01 -0.01 -0.02 0.01 0.02 3 6 -0.01 0.00 -0.12 -0.02 0.01 -0.01 0.02 0.01 -0.02 4 1 0.00 0.08 0.00 0.02 0.00 0.02 0.00 -0.02 0.00 5 1 0.07 0.18 0.19 -0.02 0.02 0.01 -0.04 0.05 0.03 6 1 -0.07 0.18 -0.19 -0.02 -0.02 0.01 0.04 0.05 -0.03 7 1 0.00 0.27 0.00 0.04 0.00 0.03 0.00 0.00 0.00 8 8 -0.01 -0.07 0.00 0.01 -0.02 -0.01 -0.01 0.00 0.00 9 8 0.01 -0.07 0.00 0.01 0.02 -0.01 0.01 0.00 0.00 10 6 0.07 -0.02 0.08 0.14 0.04 0.07 0.09 0.00 -0.07 11 6 -0.07 -0.02 -0.08 0.14 -0.04 0.07 -0.09 0.00 0.07 12 6 0.08 0.05 -0.02 -0.13 -0.11 -0.05 0.03 -0.01 0.01 13 6 0.05 -0.01 -0.02 0.01 0.08 0.01 0.04 0.01 -0.02 14 6 -0.05 -0.01 0.02 0.01 -0.08 0.01 -0.04 0.01 0.02 15 6 -0.08 0.05 0.02 -0.13 0.11 -0.05 -0.03 -0.01 -0.01 16 1 0.35 -0.21 -0.19 0.14 0.05 0.10 -0.20 -0.08 0.62 17 1 -0.35 -0.21 0.19 0.14 -0.05 0.10 0.20 -0.08 -0.62 18 1 0.24 0.05 -0.02 -0.41 -0.12 -0.24 0.10 0.00 0.04 19 1 -0.03 -0.06 0.18 -0.06 0.37 -0.10 -0.03 0.01 0.12 20 1 0.03 -0.06 -0.18 -0.06 -0.37 -0.10 0.03 0.01 -0.12 21 1 -0.24 0.05 0.02 -0.41 0.12 -0.24 -0.10 0.00 -0.04 22 1 0.04 0.00 0.17 -0.08 0.07 -0.04 0.05 0.02 0.15 23 1 -0.04 0.00 -0.17 -0.08 -0.07 -0.04 -0.05 0.02 -0.15 22 23 24 A A A Frequencies -- 987.3210 999.6673 1025.0899 Red. masses -- 2.7187 4.8971 4.5524 Frc consts -- 1.5615 2.8834 2.8185 IR Inten -- 37.2149 15.9472 10.8528 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.21 0.00 0.25 0.00 0.21 0.00 -0.14 0.00 2 6 0.09 -0.05 0.05 -0.25 -0.10 -0.12 -0.14 -0.08 0.11 3 6 -0.09 -0.05 -0.05 -0.25 0.10 -0.12 0.14 -0.08 -0.11 4 1 0.00 0.13 0.00 0.21 0.00 0.20 0.00 -0.13 0.00 5 1 0.27 -0.01 0.06 -0.33 -0.06 -0.10 -0.30 -0.20 0.07 6 1 -0.27 -0.01 -0.06 -0.33 0.06 -0.10 0.30 -0.20 -0.07 7 1 0.00 0.30 0.00 0.26 0.00 0.25 0.00 -0.31 0.00 8 8 -0.03 -0.08 -0.02 0.05 -0.15 0.01 -0.01 0.09 0.01 9 8 0.03 -0.08 0.02 0.05 0.15 0.01 0.01 0.09 -0.01 10 6 -0.06 -0.02 -0.11 0.02 -0.01 -0.02 -0.09 -0.09 -0.05 11 6 0.06 -0.02 0.11 0.02 0.01 -0.02 0.09 -0.09 0.05 12 6 -0.05 0.08 -0.04 0.03 0.01 0.01 0.04 0.25 -0.01 13 6 -0.07 -0.04 -0.02 0.00 -0.01 0.00 0.00 -0.07 -0.12 14 6 0.07 -0.04 0.02 0.00 0.01 0.00 0.00 -0.07 0.12 15 6 0.05 0.08 0.04 0.03 -0.01 0.01 -0.04 0.25 0.01 16 1 -0.29 0.11 0.16 -0.04 0.04 0.02 -0.07 -0.13 -0.05 17 1 0.29 0.11 -0.16 -0.04 -0.04 0.02 0.07 -0.13 0.05 18 1 -0.20 0.08 -0.12 0.29 0.02 -0.03 0.11 0.25 -0.14 19 1 0.04 -0.06 -0.21 0.01 -0.07 0.01 -0.02 -0.13 -0.04 20 1 -0.04 -0.06 0.21 0.01 0.07 0.01 0.02 -0.13 0.04 21 1 0.20 0.08 0.12 0.29 -0.02 -0.03 -0.11 0.25 0.14 22 1 -0.08 -0.07 -0.23 0.00 -0.06 -0.03 -0.01 -0.10 0.08 23 1 0.08 -0.07 0.23 0.00 0.06 -0.03 0.01 -0.10 -0.08 25 26 27 A A A Frequencies -- 1029.7290 1052.0727 1066.8333 Red. masses -- 2.4706 2.1512 3.1603 Frc consts -- 1.5435 1.4029 2.1192 IR Inten -- 8.2496 1.1050 11.1760 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 0.05 0.00 0.00 -0.15 0.00 2 6 -0.05 0.10 0.01 0.06 -0.05 -0.07 0.16 0.04 0.06 3 6 -0.05 -0.10 0.01 -0.06 -0.05 0.07 -0.16 0.04 -0.06 4 1 0.04 0.00 0.01 0.00 0.07 0.00 0.00 0.11 0.00 5 1 -0.12 0.41 0.13 0.09 -0.17 -0.12 -0.02 0.05 0.06 6 1 -0.12 -0.41 0.13 -0.09 -0.17 0.12 0.02 0.05 -0.06 7 1 -0.02 0.00 -0.04 0.00 -0.01 0.00 0.00 0.07 0.00 8 8 0.02 0.02 0.01 0.00 -0.01 -0.02 0.11 0.04 0.07 9 8 0.02 -0.02 0.01 0.00 -0.01 0.02 -0.11 0.04 -0.07 10 6 -0.04 -0.01 -0.03 0.00 -0.04 0.03 0.04 -0.02 -0.02 11 6 -0.04 0.01 -0.03 0.00 -0.04 -0.03 -0.04 -0.02 0.02 12 6 0.08 -0.05 0.07 0.01 0.05 0.17 0.10 0.00 -0.02 13 6 -0.01 0.18 -0.06 -0.02 0.02 -0.07 -0.12 0.00 0.01 14 6 -0.01 -0.18 -0.06 0.02 0.02 0.07 0.12 0.00 -0.01 15 6 0.08 0.05 0.07 -0.01 0.05 -0.17 -0.10 0.00 0.02 16 1 0.06 -0.20 0.06 0.10 -0.18 0.05 0.10 -0.17 0.11 17 1 0.06 0.20 0.06 -0.10 -0.18 -0.05 -0.10 -0.17 -0.10 18 1 0.05 -0.04 0.00 0.02 0.06 0.54 0.35 0.01 0.00 19 1 0.03 0.15 -0.10 -0.02 0.11 -0.14 0.07 -0.08 -0.30 20 1 0.03 -0.15 -0.10 0.02 0.11 0.14 -0.07 -0.08 0.30 21 1 0.05 0.04 0.00 -0.02 0.06 -0.54 -0.35 0.01 0.00 22 1 0.01 -0.36 -0.14 -0.01 0.12 0.09 -0.12 0.06 -0.33 23 1 0.01 0.36 -0.14 0.01 0.12 -0.09 0.12 0.06 0.33 28 29 30 A A A Frequencies -- 1092.1347 1117.6411 1138.0519 Red. masses -- 2.8696 2.7990 2.1715 Frc consts -- 2.0166 2.0600 1.6571 IR Inten -- 23.6725 12.4229 130.4225 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.01 0.00 -0.10 0.00 0.07 0.00 0.19 2 6 0.11 -0.13 -0.06 0.15 -0.04 0.12 0.08 0.04 0.02 3 6 0.11 0.13 -0.06 -0.15 -0.04 -0.12 0.08 -0.04 0.02 4 1 -0.10 0.00 -0.03 0.00 0.11 0.00 0.40 0.00 0.21 5 1 0.00 -0.18 -0.08 0.13 -0.22 0.05 0.02 -0.27 -0.11 6 1 0.00 0.18 -0.08 -0.13 -0.22 -0.05 0.02 0.27 -0.11 7 1 0.03 0.00 0.07 0.00 0.05 0.00 -0.04 0.00 -0.24 8 8 -0.04 -0.02 0.00 0.07 0.04 0.05 -0.09 -0.03 -0.09 9 8 -0.04 0.02 0.00 -0.07 0.04 -0.05 -0.09 0.03 -0.09 10 6 0.01 -0.01 -0.03 0.00 0.03 0.01 -0.02 -0.01 -0.01 11 6 0.01 0.01 -0.03 0.00 0.03 -0.01 -0.02 0.01 -0.01 12 6 -0.06 0.03 0.16 -0.09 0.01 0.01 0.02 0.01 0.01 13 6 -0.02 0.10 -0.07 0.12 0.00 -0.02 0.00 0.02 -0.01 14 6 -0.02 -0.10 -0.07 -0.12 0.00 0.02 0.00 -0.02 -0.01 15 6 -0.06 -0.03 0.16 0.09 0.01 -0.01 0.02 -0.01 0.01 16 1 -0.18 0.17 0.06 -0.03 0.08 -0.01 0.13 -0.27 0.08 17 1 -0.18 -0.17 0.06 0.03 0.08 0.01 0.13 0.27 0.08 18 1 0.26 0.04 0.24 -0.40 0.00 0.04 -0.29 0.01 0.15 19 1 -0.04 0.34 -0.21 -0.07 0.09 0.27 0.01 -0.06 0.06 20 1 -0.04 -0.34 -0.21 0.07 0.09 -0.27 0.01 0.06 0.06 21 1 0.26 -0.04 0.24 0.40 0.00 -0.04 -0.29 -0.01 0.15 22 1 -0.02 0.10 0.08 0.10 -0.12 0.27 0.02 -0.14 -0.07 23 1 -0.02 -0.10 0.08 -0.10 -0.12 -0.27 0.02 0.14 -0.07 31 32 33 A A A Frequencies -- 1154.9735 1169.3288 1191.1376 Red. masses -- 1.2941 1.0813 2.0109 Frc consts -- 1.0171 0.8711 1.6810 IR Inten -- 26.5014 8.2251 112.3381 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.09 -0.01 0.00 0.03 0.21 0.00 -0.04 2 6 0.02 0.04 0.03 0.02 -0.01 0.00 0.05 0.05 0.04 3 6 0.02 -0.04 0.03 0.02 0.01 0.00 0.05 -0.05 0.04 4 1 0.29 0.00 0.12 0.09 0.00 0.04 -0.49 0.00 -0.13 5 1 -0.04 0.23 0.11 -0.06 0.23 0.10 -0.07 0.18 0.08 6 1 -0.04 -0.23 0.11 -0.06 -0.23 0.10 -0.07 -0.18 0.08 7 1 -0.11 0.00 -0.26 -0.04 0.00 -0.09 0.37 0.00 0.62 8 8 -0.02 -0.01 -0.04 -0.01 -0.01 -0.01 -0.11 0.00 -0.02 9 8 -0.02 0.01 -0.04 -0.01 0.01 -0.01 -0.11 0.00 -0.02 10 6 0.00 0.02 0.01 0.00 -0.02 0.00 -0.01 0.01 0.00 11 6 0.00 -0.02 0.01 0.00 0.02 0.00 -0.01 -0.01 0.00 12 6 0.01 -0.02 -0.03 -0.01 0.02 0.02 0.02 -0.01 -0.02 13 6 0.00 -0.01 0.01 -0.02 -0.01 -0.01 0.00 0.00 0.00 14 6 0.00 0.01 0.01 -0.02 0.01 -0.01 0.00 0.00 0.00 15 6 0.01 0.02 -0.03 -0.01 -0.02 0.02 0.02 0.01 -0.02 16 1 -0.22 0.43 -0.14 0.16 -0.30 0.08 -0.05 0.10 -0.04 17 1 -0.22 -0.43 -0.14 0.16 0.30 0.08 -0.05 -0.10 -0.04 18 1 0.24 -0.02 -0.02 0.15 0.02 -0.32 0.00 -0.01 -0.09 19 1 -0.01 0.11 -0.08 -0.01 -0.01 -0.02 0.00 -0.04 0.03 20 1 -0.01 -0.11 -0.08 -0.01 0.01 -0.02 0.00 0.04 0.03 21 1 0.24 0.02 -0.02 0.15 -0.02 -0.32 0.00 0.01 -0.09 22 1 0.00 0.06 0.04 0.01 0.34 0.25 0.01 0.05 0.04 23 1 0.00 -0.06 0.04 0.01 -0.34 0.25 0.01 -0.05 0.04 34 35 36 A A A Frequencies -- 1208.3396 1219.0131 1268.7616 Red. masses -- 1.2829 1.0611 1.1828 Frc consts -- 1.1036 0.9290 1.1219 IR Inten -- 3.1990 0.0082 0.1968 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.01 0.00 0.03 0.00 0.00 -0.01 0.00 2 6 0.02 -0.03 -0.01 0.00 0.00 0.00 0.01 0.00 -0.03 3 6 0.02 0.03 -0.01 0.00 0.00 0.00 -0.01 0.00 0.03 4 1 0.05 0.00 0.02 0.00 0.69 0.00 0.00 -0.01 0.00 5 1 -0.06 0.05 0.02 -0.02 0.07 0.03 0.05 0.15 0.03 6 1 -0.06 -0.05 0.02 0.02 0.07 -0.03 -0.05 0.15 -0.03 7 1 -0.03 0.00 -0.05 0.00 -0.71 0.00 0.00 0.03 0.00 8 8 0.00 -0.01 0.00 0.02 -0.02 -0.02 0.00 0.00 0.00 9 8 0.00 0.01 0.00 -0.02 -0.02 0.02 0.00 0.00 0.00 10 6 0.00 0.04 -0.02 0.00 0.00 0.00 -0.02 -0.01 -0.01 11 6 0.00 -0.04 -0.02 0.00 0.00 0.00 0.02 -0.01 0.01 12 6 -0.01 -0.02 0.07 0.00 0.00 0.00 -0.04 0.01 0.01 13 6 0.03 0.03 -0.04 0.00 0.00 0.00 0.07 0.00 -0.01 14 6 0.03 -0.03 -0.04 0.00 0.00 0.00 -0.07 0.00 0.01 15 6 -0.01 0.02 0.07 0.00 0.00 0.00 0.04 0.01 -0.01 16 1 -0.13 0.21 -0.02 0.00 0.00 0.00 -0.02 -0.02 -0.01 17 1 -0.13 -0.21 -0.02 0.00 0.00 0.00 0.02 -0.02 0.01 18 1 -0.20 -0.03 -0.31 0.00 0.00 -0.04 0.34 0.01 -0.06 19 1 0.02 -0.40 0.34 0.00 0.00 0.01 -0.04 0.40 -0.13 20 1 0.02 0.40 0.34 0.00 0.00 -0.01 0.04 0.40 0.13 21 1 -0.20 0.03 -0.31 0.00 0.00 0.04 -0.34 0.01 0.06 22 1 0.01 -0.02 -0.05 -0.01 -0.01 -0.01 0.04 -0.39 -0.10 23 1 0.01 0.02 -0.05 0.01 -0.01 0.01 -0.04 -0.39 0.10 37 38 39 A A A Frequencies -- 1289.1537 1303.3107 1326.1977 Red. masses -- 1.4867 1.6368 1.2616 Frc consts -- 1.4558 1.6381 1.3073 IR Inten -- 3.0348 0.6020 0.2717 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 2 6 -0.02 0.06 -0.02 0.05 -0.02 -0.06 0.01 0.03 0.02 3 6 -0.02 -0.06 -0.02 -0.05 -0.02 0.06 -0.01 0.03 -0.02 4 1 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 0.10 0.00 5 1 -0.19 -0.29 -0.16 -0.11 0.23 0.04 -0.33 -0.27 -0.10 6 1 -0.19 0.29 -0.16 0.11 0.23 -0.04 0.33 -0.27 0.10 7 1 0.00 0.00 0.00 0.00 0.06 0.00 0.00 0.11 0.00 8 8 0.01 0.02 0.02 0.00 0.00 0.00 -0.02 -0.02 -0.02 9 8 0.01 -0.02 0.02 0.00 0.00 0.00 0.02 -0.02 0.02 10 6 -0.03 0.03 0.00 0.01 0.02 0.01 0.02 0.03 0.00 11 6 -0.03 -0.03 0.00 -0.01 0.02 -0.01 -0.02 0.03 0.00 12 6 0.11 -0.02 0.02 -0.02 0.00 0.11 0.08 -0.01 0.01 13 6 -0.04 0.02 -0.01 -0.01 0.02 -0.09 0.01 -0.01 -0.01 14 6 -0.04 -0.02 -0.01 0.01 0.02 0.09 -0.01 -0.01 0.01 15 6 0.11 0.02 0.02 0.02 0.00 -0.11 -0.08 -0.01 -0.01 16 1 -0.08 0.14 -0.07 0.04 -0.04 0.02 0.11 -0.13 0.05 17 1 -0.08 -0.14 -0.07 -0.04 -0.04 -0.02 -0.11 -0.13 -0.05 18 1 -0.27 -0.03 -0.08 -0.04 -0.02 -0.53 -0.33 -0.02 -0.14 19 1 0.00 0.10 -0.15 -0.02 -0.28 0.17 -0.01 0.22 -0.15 20 1 0.00 -0.10 -0.15 0.02 -0.28 -0.17 0.01 0.22 0.15 21 1 -0.27 0.03 -0.08 0.04 -0.02 0.53 0.33 -0.02 0.14 22 1 0.03 0.30 0.31 -0.03 -0.09 -0.05 0.00 -0.21 -0.11 23 1 0.03 -0.30 0.31 0.03 -0.09 0.05 0.00 -0.21 0.11 40 41 42 A A A Frequencies -- 1338.1152 1348.2327 1372.7464 Red. masses -- 1.3025 1.3190 1.6603 Frc consts -- 1.3741 1.4126 1.8434 IR Inten -- 0.7017 0.0024 0.3833 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 2 6 -0.01 -0.07 -0.03 -0.01 -0.03 -0.01 0.00 -0.12 0.00 3 6 0.01 -0.07 0.03 0.01 -0.03 0.01 0.00 0.12 0.00 4 1 0.00 -0.18 0.00 0.00 -0.07 0.00 -0.01 0.00 0.00 5 1 0.13 0.43 0.17 -0.07 0.14 0.06 0.06 0.34 0.20 6 1 -0.13 0.43 -0.17 0.07 0.14 -0.06 0.06 -0.34 0.20 7 1 0.00 -0.13 0.00 0.00 -0.04 0.00 -0.02 0.00 -0.04 8 8 0.02 0.02 0.02 0.00 0.01 0.00 -0.01 -0.02 -0.01 9 8 -0.02 0.02 -0.02 0.00 0.01 0.00 -0.01 0.02 -0.01 10 6 -0.02 0.04 -0.01 0.03 -0.02 0.01 -0.02 0.01 -0.01 11 6 0.02 0.04 0.01 -0.03 -0.02 -0.01 -0.02 -0.01 -0.01 12 6 0.05 0.01 -0.01 0.04 -0.01 -0.05 0.09 0.05 0.01 13 6 0.00 -0.02 0.03 0.00 0.07 -0.06 -0.01 -0.05 0.02 14 6 0.00 -0.02 -0.03 0.00 0.07 0.06 -0.01 0.05 0.02 15 6 -0.05 0.01 0.01 -0.04 -0.01 0.05 0.09 -0.05 0.01 16 1 0.13 -0.22 0.07 -0.07 0.15 -0.04 -0.03 0.03 -0.03 17 1 -0.13 -0.22 -0.07 0.07 0.15 0.04 -0.03 -0.03 -0.03 18 1 -0.34 0.00 0.04 -0.13 0.00 0.35 -0.48 0.04 0.00 19 1 0.01 0.15 -0.12 0.00 -0.18 0.17 -0.01 0.18 -0.19 20 1 -0.01 0.15 0.12 0.00 -0.18 -0.17 -0.01 -0.18 -0.19 21 1 0.34 0.00 -0.04 0.13 0.00 -0.35 -0.48 -0.04 0.00 22 1 0.02 0.05 0.05 -0.03 -0.37 -0.29 0.00 -0.08 -0.05 23 1 -0.02 0.05 -0.05 0.03 -0.37 0.29 0.00 0.08 -0.05 43 44 45 A A A Frequencies -- 1379.7701 1394.6560 1397.2982 Red. masses -- 1.2490 1.4825 1.3175 Frc consts -- 1.4010 1.6989 1.5156 IR Inten -- 8.3387 0.2794 1.3907 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 2 6 -0.06 -0.02 0.01 -0.06 0.02 0.02 -0.03 0.04 0.00 3 6 -0.06 0.02 0.01 0.06 0.02 -0.02 -0.03 -0.04 0.00 4 1 0.00 0.00 0.00 0.00 -0.18 0.00 0.01 0.00 0.00 5 1 0.57 0.06 0.04 0.52 -0.13 -0.05 0.42 -0.13 -0.08 6 1 0.57 -0.06 0.04 -0.52 -0.13 0.05 0.42 0.14 -0.08 7 1 0.02 0.00 0.03 0.00 -0.21 0.00 0.02 0.00 0.03 8 8 -0.01 -0.02 -0.02 0.02 0.01 0.03 -0.01 0.00 -0.01 9 8 -0.01 0.02 -0.02 -0.02 0.01 -0.03 -0.01 0.00 -0.01 10 6 0.00 0.01 0.00 0.07 -0.03 0.04 -0.01 0.01 -0.01 11 6 0.00 -0.01 0.00 -0.07 -0.03 -0.04 -0.01 -0.01 -0.01 12 6 0.02 -0.03 -0.02 0.07 0.00 0.06 0.01 0.00 0.08 13 6 -0.01 0.06 -0.02 -0.01 -0.01 -0.01 0.00 -0.06 0.01 14 6 -0.01 -0.06 -0.02 0.01 -0.01 0.01 0.00 0.06 0.01 15 6 0.02 0.03 -0.02 -0.07 0.00 -0.06 0.01 0.00 0.08 16 1 0.00 0.02 0.00 -0.09 0.25 -0.05 -0.02 0.02 0.00 17 1 0.00 -0.02 0.00 0.09 0.25 0.05 -0.02 -0.02 0.00 18 1 -0.02 -0.03 0.21 -0.12 0.00 -0.19 0.08 0.00 -0.43 19 1 0.01 -0.13 0.10 -0.01 0.10 -0.10 0.01 0.14 -0.19 20 1 0.01 0.13 0.10 0.01 0.10 0.10 0.01 -0.14 -0.19 21 1 -0.02 0.03 0.21 0.12 0.00 0.19 0.08 0.00 -0.43 22 1 0.02 0.20 0.21 -0.02 -0.08 -0.07 -0.03 -0.11 -0.15 23 1 0.02 -0.20 0.21 0.02 -0.08 0.07 -0.03 0.11 -0.15 46 47 48 A A A Frequencies -- 1410.6918 1457.6538 1523.2555 Red. masses -- 1.5028 1.2772 1.0745 Frc consts -- 1.7620 1.5988 1.4689 IR Inten -- 0.5820 9.1881 1.1251 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.12 0.00 0.00 0.00 0.00 2 6 -0.05 0.04 0.03 -0.05 -0.02 -0.01 0.00 0.00 0.00 3 6 0.05 0.04 -0.03 0.05 -0.02 0.01 0.00 0.00 0.00 4 1 0.00 -0.01 0.00 0.00 0.71 0.00 0.00 0.01 0.00 5 1 0.34 -0.20 -0.07 0.18 0.08 0.03 -0.01 0.00 0.00 6 1 -0.34 -0.20 0.07 -0.18 0.08 -0.03 0.01 0.00 0.00 7 1 0.00 -0.08 0.00 0.00 0.62 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.01 -0.03 0.01 -0.02 0.00 0.00 0.00 9 8 0.00 0.00 -0.01 0.03 0.01 0.02 0.00 0.00 0.00 10 6 -0.09 0.06 -0.04 0.01 0.00 0.01 0.00 0.00 0.00 11 6 0.09 0.06 0.04 -0.01 0.00 -0.01 0.00 0.00 0.00 12 6 -0.02 -0.05 0.00 0.02 0.00 0.01 0.00 0.00 0.01 13 6 0.00 0.04 -0.03 0.00 0.00 0.00 0.00 0.04 0.04 14 6 0.00 0.04 0.03 0.00 0.00 0.00 0.00 0.04 -0.04 15 6 0.02 -0.05 0.00 -0.02 0.00 -0.01 0.00 0.00 -0.01 16 1 0.20 -0.43 0.11 -0.01 0.02 0.00 -0.01 0.01 0.00 17 1 -0.20 -0.43 -0.11 0.01 0.02 0.00 0.01 0.01 0.00 18 1 0.05 -0.05 0.02 -0.05 0.00 0.00 0.00 0.01 -0.01 19 1 0.01 -0.16 0.11 0.00 -0.01 0.00 0.29 -0.27 -0.32 20 1 -0.01 -0.16 -0.11 0.00 -0.01 0.00 -0.29 -0.27 0.32 21 1 -0.05 -0.05 -0.02 0.05 0.00 0.00 0.00 0.01 0.01 22 1 -0.01 -0.16 -0.11 0.00 -0.01 -0.01 0.32 -0.24 0.28 23 1 0.01 -0.16 0.11 0.00 -0.01 0.01 -0.32 -0.24 -0.28 49 50 51 A A A Frequencies -- 1541.0183 1589.9765 1688.4198 Red. masses -- 1.0980 1.0941 5.7199 Frc consts -- 1.5362 1.6296 9.6072 IR Inten -- 6.4695 4.8697 1.0695 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 -0.07 0.00 -0.05 0.00 0.00 0.00 2 6 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 -0.01 0.00 3 6 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.01 0.00 4 1 -0.11 0.00 -0.02 0.70 0.00 0.07 0.00 0.00 0.00 5 1 0.03 0.00 0.00 -0.01 0.00 0.01 -0.04 0.03 0.00 6 1 0.03 0.00 0.00 -0.01 0.00 0.01 -0.04 -0.03 0.00 7 1 -0.02 0.00 -0.11 0.13 0.00 0.67 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 10 6 0.00 0.01 0.00 0.00 0.00 0.00 -0.05 0.46 -0.02 11 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.05 -0.46 -0.02 12 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.06 0.00 13 6 0.00 -0.04 -0.05 0.00 -0.01 -0.01 0.00 -0.01 0.01 14 6 0.00 0.04 -0.05 0.00 0.01 -0.01 0.00 0.01 0.01 15 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.06 0.00 16 1 0.01 0.00 0.00 0.00 0.00 0.00 0.37 -0.12 0.19 17 1 0.01 0.00 0.00 0.00 0.00 0.00 0.37 0.12 0.19 18 1 0.01 0.00 -0.03 0.00 0.00 0.00 0.25 0.07 0.13 19 1 -0.29 0.26 0.31 -0.05 0.05 0.04 0.04 -0.01 -0.06 20 1 -0.29 -0.26 0.31 -0.05 -0.05 0.04 0.04 0.01 -0.06 21 1 0.01 0.00 -0.03 0.00 0.00 0.00 0.25 -0.07 0.13 22 1 0.32 -0.24 0.27 0.05 -0.04 0.05 -0.04 0.00 -0.05 23 1 0.32 0.24 0.27 0.05 0.04 0.05 -0.04 0.00 -0.05 52 53 54 A A A Frequencies -- 2984.5673 3066.1389 3070.1692 Red. masses -- 1.0697 1.0607 1.0961 Frc consts -- 5.6140 5.8755 6.0872 IR Inten -- 101.5130 16.4200 88.7096 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.07 0.00 0.00 0.00 -0.08 0.00 0.04 2 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 4 1 -0.14 0.00 0.97 0.00 0.00 0.00 0.01 0.00 -0.17 5 1 0.00 -0.01 0.01 0.00 -0.03 0.07 0.00 -0.05 0.11 6 1 0.00 0.01 0.01 0.00 -0.03 -0.07 0.00 0.05 0.11 7 1 0.19 0.00 -0.07 0.00 0.00 0.00 0.93 0.00 -0.24 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.03 0.04 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.03 -0.04 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 -0.01 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.12 0.00 0.00 0.02 0.00 19 1 -0.01 0.00 -0.01 -0.40 -0.16 -0.19 -0.01 0.00 0.00 20 1 -0.01 0.00 -0.01 0.40 -0.16 0.19 -0.01 0.00 -0.01 21 1 0.00 0.00 0.00 0.00 0.12 0.00 0.00 -0.02 0.00 22 1 0.00 0.00 0.00 -0.40 -0.17 0.26 0.03 0.01 -0.02 23 1 0.00 0.00 0.00 0.40 -0.17 -0.26 0.03 -0.01 -0.02 55 56 57 A A A Frequencies -- 3073.3433 3075.8201 3086.9251 Red. masses -- 1.0872 1.0626 1.0869 Frc consts -- 6.0506 5.9229 6.1023 IR Inten -- 1.6978 33.7171 75.6043 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 2 6 0.00 0.02 -0.05 0.00 0.00 0.00 0.00 0.02 -0.05 3 6 0.00 0.02 0.05 0.00 0.00 0.00 0.00 -0.02 -0.05 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 5 1 0.01 -0.26 0.64 0.00 0.02 -0.04 0.01 -0.23 0.57 6 1 -0.01 -0.26 -0.64 0.00 -0.02 -0.04 0.01 0.23 0.57 7 1 0.00 0.00 0.00 0.06 0.00 -0.02 -0.15 0.00 0.04 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 -0.02 0.00 13 6 0.00 0.00 -0.01 0.00 -0.03 -0.04 0.00 -0.01 -0.01 14 6 0.00 0.00 0.01 0.00 0.03 -0.04 0.00 0.01 -0.01 15 6 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 18 1 0.00 0.13 0.00 0.00 -0.21 0.00 0.00 0.29 -0.01 19 1 0.06 0.02 0.03 0.40 0.16 0.18 0.07 0.03 0.04 20 1 -0.06 0.02 -0.03 0.40 -0.16 0.18 0.07 -0.03 0.04 21 1 0.00 0.13 0.00 0.00 0.21 0.00 0.00 -0.29 -0.01 22 1 0.06 0.03 -0.04 -0.38 -0.16 0.24 -0.09 -0.04 0.06 23 1 -0.06 0.03 0.04 -0.38 0.16 0.24 -0.09 0.04 0.06 58 59 60 A A A Frequencies -- 3095.4367 3099.2641 3100.0109 Red. masses -- 1.0860 1.1066 1.0877 Frc consts -- 6.1307 6.2628 6.1586 IR Inten -- 81.5855 0.1314 5.8276 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 2 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.02 3 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.02 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 -0.05 0.13 0.00 0.00 0.00 0.00 0.12 -0.29 6 1 0.00 -0.05 -0.13 0.00 0.00 0.00 0.00 -0.12 -0.29 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 -0.02 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.06 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 13 6 0.00 0.00 0.01 -0.07 0.00 0.00 0.00 -0.01 -0.01 14 6 0.00 0.00 -0.01 0.07 0.00 0.00 0.00 0.01 -0.01 15 6 0.00 0.06 0.00 0.00 0.00 0.00 0.00 0.05 0.00 16 1 0.04 0.03 0.02 0.00 0.00 0.00 0.03 0.03 0.01 17 1 -0.04 0.03 -0.02 0.00 0.00 0.00 0.03 -0.03 0.01 18 1 0.02 -0.68 0.01 0.00 -0.02 0.00 -0.02 0.60 -0.01 19 1 -0.07 -0.03 -0.04 0.43 0.18 0.22 0.11 0.04 0.05 20 1 0.07 -0.03 0.04 -0.43 0.18 -0.22 0.11 -0.04 0.05 21 1 -0.02 -0.68 -0.01 0.00 -0.02 0.00 -0.02 -0.60 -0.01 22 1 -0.05 -0.02 0.03 -0.37 -0.17 0.25 -0.09 -0.04 0.06 23 1 0.05 -0.02 -0.03 0.37 -0.17 -0.25 -0.09 0.04 0.06 61 62 63 A A A Frequencies -- 3118.6792 3183.4990 3205.7695 Red. masses -- 1.1058 1.0857 1.1016 Frc consts -- 6.3367 6.4826 6.6704 IR Inten -- 41.3613 8.3424 31.6193 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 6 1 0.00 -0.01 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 7 1 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 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 -0.04 -0.03 -0.02 -0.05 -0.04 -0.02 11 6 0.00 0.00 0.00 0.04 -0.03 0.02 -0.05 0.04 -0.02 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.07 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 0.52 0.39 0.26 0.52 0.40 0.26 17 1 0.00 0.00 0.00 -0.52 0.39 -0.26 0.52 -0.40 0.26 18 1 0.00 0.00 0.00 0.00 0.05 0.00 0.00 -0.04 0.00 19 1 -0.42 -0.18 -0.21 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.42 0.18 -0.21 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.05 0.00 0.00 0.04 0.00 22 1 -0.38 -0.17 0.26 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.38 0.17 0.26 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 1 and mass 1.00783 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 8 and mass 15.99491 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 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 -- 897.321681528.020841667.53805 X 0.99994 0.00000 0.01113 Y 0.00000 1.00000 0.00000 Z -0.01113 0.00000 0.99994 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09652 0.05668 0.05194 Rotational constants (GHZ): 2.01125 1.18110 1.08228 Zero-point vibrational energy 525838.4 (Joules/Mol) 125.67841 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 157.52 230.23 340.34 360.33 503.40 (Kelvin) 527.95 571.64 703.83 840.93 893.68 919.04 1031.31 1069.99 1141.88 1146.83 1198.35 1201.63 1251.96 1370.19 1385.65 1387.07 1420.53 1438.30 1474.87 1481.55 1513.70 1534.93 1571.34 1608.03 1637.40 1661.75 1682.40 1713.78 1738.53 1753.89 1825.46 1854.80 1875.17 1908.10 1925.25 1939.80 1975.07 1985.18 2006.60 2010.40 2029.67 2097.24 2191.62 2217.18 2287.62 2429.26 4294.12 4411.48 4417.28 4421.85 4425.41 4441.39 4453.64 4459.14 4460.22 4487.08 4580.34 4612.38 Zero-point correction= 0.200281 (Hartree/Particle) Thermal correction to Energy= 0.208325 Thermal correction to Enthalpy= 0.209270 Thermal correction to Gibbs Free Energy= 0.167563 Sum of electronic and zero-point Energies= -500.384599 Sum of electronic and thermal Energies= -500.376555 Sum of electronic and thermal Enthalpies= -500.375610 Sum of electronic and thermal Free Energies= -500.417317 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 130.726 33.759 87.779 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.215 Vibrational 128.949 27.797 17.596 Vibration 1 0.606 1.942 3.278 Vibration 2 0.622 1.891 2.550 Vibration 3 0.655 1.785 1.829 Vibration 4 0.663 1.762 1.727 Vibration 5 0.727 1.575 1.167 Vibration 6 0.740 1.540 1.093 Vibration 7 0.764 1.476 0.973 Vibration 8 0.845 1.274 0.686 Vibration 9 0.941 1.065 0.477 Q Log10(Q) Ln(Q) Total Bot 0.844651D-77 -77.073323 -177.467884 Total V=0 0.112067D+16 15.049479 34.652705 Vib (Bot) 0.211678D-90 -90.674325 -208.785349 Vib (Bot) 1 0.187098D+01 0.272069 0.626463 Vib (Bot) 2 0.126336D+01 0.101529 0.233779 Vib (Bot) 3 0.830229D+00 -0.080802 -0.186053 Vib (Bot) 4 0.779135D+00 -0.108387 -0.249571 Vib (Bot) 5 0.527357D+00 -0.277895 -0.639877 Vib (Bot) 6 0.497186D+00 -0.303482 -0.698792 Vib (Bot) 7 0.449486D+00 -0.347283 -0.799650 Vib (Bot) 8 0.339181D+00 -0.469568 -1.081220 Vib (Bot) 9 0.259547D+00 -0.585784 -1.348818 Vib (V=0) 0.280851D+02 1.448476 3.335240 Vib (V=0) 1 0.243664D+01 0.386791 0.890619 Vib (V=0) 2 0.185871D+01 0.269211 0.619882 Vib (V=0) 3 0.146916D+01 0.167071 0.384694 Vib (V=0) 4 0.142577D+01 0.154050 0.354712 Vib (V=0) 5 0.122671D+01 0.088742 0.204335 Vib (V=0) 6 0.120512D+01 0.081030 0.186579 Vib (V=0) 7 0.117234D+01 0.069053 0.159000 Vib (V=0) 8 0.110419D+01 0.043043 0.099111 Vib (V=0) 9 0.106335D+01 0.026677 0.061425 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.541281D+06 5.733423 13.201694 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000092407 0.000000149 -0.000121092 2 6 -0.000131761 -0.000186538 -0.000046025 3 6 -0.000132026 0.000186897 -0.000047118 4 1 0.000027073 -0.000000364 -0.000016497 5 1 0.000012107 -0.000014159 0.000037197 6 1 0.000012424 0.000014499 0.000036867 7 1 -0.000002264 0.000000341 0.000054817 8 8 0.000142227 -0.000039868 0.000052078 9 8 0.000143048 0.000039188 0.000050129 10 6 -0.000048639 0.000095568 -0.000030071 11 6 -0.000048470 -0.000095282 -0.000030439 12 6 0.000126715 0.000056822 0.000060550 13 6 -0.000019753 0.000062001 0.000015713 14 6 -0.000019110 -0.000062213 0.000016267 15 6 0.000127463 -0.000057366 0.000060194 16 1 -0.000012120 -0.000033201 -0.000003803 17 1 -0.000012053 0.000033069 -0.000003835 18 1 -0.000016471 -0.000038926 -0.000019513 19 1 -0.000034149 -0.000006783 -0.000017807 20 1 -0.000034182 0.000007122 -0.000017872 21 1 -0.000016599 0.000038933 -0.000019436 22 1 0.000014342 0.000016645 -0.000005338 23 1 0.000014606 -0.000016533 -0.000004967 ------------------------------------------------------------------- Cartesian Forces: Max 0.000186897 RMS 0.000063630 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000114385 RMS 0.000023923 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 --- 0.00336 0.00349 0.00385 0.01035 0.01352 Eigenvalues --- 0.01987 0.02284 0.02451 0.02763 0.03440 Eigenvalues --- 0.03852 0.04037 0.04108 0.04338 0.04516 Eigenvalues --- 0.04586 0.04917 0.05683 0.06114 0.06570 Eigenvalues --- 0.06857 0.06870 0.07967 0.08247 0.08575 Eigenvalues --- 0.08622 0.08872 0.09560 0.09873 0.10195 Eigenvalues --- 0.10739 0.11121 0.11245 0.11536 0.12612 Eigenvalues --- 0.17426 0.17993 0.19618 0.19845 0.22186 Eigenvalues --- 0.23006 0.23866 0.24790 0.25543 0.26849 Eigenvalues --- 0.27099 0.29637 0.30028 0.31804 0.32106 Eigenvalues --- 0.33351 0.33479 0.33684 0.33880 0.33927 Eigenvalues --- 0.34031 0.34174 0.34434 0.35096 0.35952 Eigenvalues --- 0.36048 0.39427 0.53327 Angle between quadratic step and forces= 64.54 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00037161 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08346 -0.00002 0.00000 0.00000 0.00000 2.08345 R2 2.07266 -0.00001 0.00000 -0.00004 -0.00004 2.07263 R3 2.66953 -0.00005 0.00000 -0.00016 -0.00016 2.66936 R4 2.66953 -0.00005 0.00000 -0.00016 -0.00016 2.66936 R5 2.93895 -0.00011 0.00000 -0.00073 -0.00073 2.93822 R6 2.06809 -0.00004 0.00000 -0.00014 -0.00014 2.06795 R7 2.69799 0.00011 0.00000 0.00055 0.00055 2.69854 R8 2.93162 0.00000 0.00000 -0.00017 -0.00017 2.93146 R9 2.06809 -0.00004 0.00000 -0.00014 -0.00014 2.06795 R10 2.69799 0.00011 0.00000 0.00055 0.00055 2.69854 R11 2.93163 0.00000 0.00000 -0.00017 -0.00017 2.93146 R12 2.53149 -0.00006 0.00000 -0.00010 -0.00010 2.53139 R13 2.86158 0.00006 0.00000 0.00042 0.00042 2.86200 R14 2.05385 0.00003 0.00000 0.00008 0.00008 2.05393 R15 2.86158 0.00006 0.00000 0.00042 0.00042 2.86200 R16 2.05385 0.00003 0.00000 0.00008 0.00008 2.05393 R17 2.93700 -0.00001 0.00000 -0.00013 -0.00013 2.93687 R18 2.06758 -0.00004 0.00000 -0.00012 -0.00012 2.06746 R19 2.93731 0.00003 0.00000 0.00021 0.00021 2.93752 R20 2.06902 -0.00004 0.00000 -0.00010 -0.00010 2.06892 R21 2.06844 -0.00002 0.00000 -0.00006 -0.00006 2.06838 R22 2.93700 -0.00001 0.00000 -0.00013 -0.00013 2.93687 R23 2.06902 -0.00004 0.00000 -0.00010 -0.00010 2.06892 R24 2.06844 -0.00002 0.00000 -0.00006 -0.00006 2.06838 R25 2.06759 -0.00004 0.00000 -0.00012 -0.00012 2.06746 A1 1.91008 -0.00004 0.00000 -0.00049 -0.00049 1.90958 A2 1.92833 0.00000 0.00000 0.00005 0.00005 1.92838 A3 1.92832 0.00000 0.00000 0.00006 0.00006 1.92838 A4 1.90327 0.00001 0.00000 0.00014 0.00014 1.90341 A5 1.90328 0.00001 0.00000 0.00013 0.00013 1.90341 A6 1.89015 0.00004 0.00000 0.00012 0.00012 1.89027 A7 1.95298 0.00000 0.00000 0.00004 0.00004 1.95302 A8 1.83106 0.00001 0.00000 0.00007 0.00007 1.83113 A9 1.91129 0.00001 0.00000 0.00013 0.00013 1.91142 A10 1.86971 -0.00001 0.00000 -0.00039 -0.00039 1.86932 A11 1.91036 -0.00001 0.00000 -0.00007 -0.00007 1.91030 A12 1.98805 0.00001 0.00000 0.00021 0.00021 1.98825 A13 1.95298 0.00000 0.00000 0.00004 0.00004 1.95302 A14 1.83106 0.00001 0.00000 0.00007 0.00007 1.83113 A15 1.91129 0.00001 0.00000 0.00013 0.00013 1.91142 A16 1.86970 -0.00001 0.00000 -0.00038 -0.00038 1.86932 A17 1.91035 -0.00001 0.00000 -0.00005 -0.00005 1.91030 A18 1.98807 0.00000 0.00000 0.00019 0.00019 1.98825 A19 1.90445 -0.00002 0.00000 -0.00044 -0.00044 1.90401 A20 1.90445 -0.00002 0.00000 -0.00044 -0.00044 1.90401 A21 1.99689 -0.00001 0.00000 -0.00007 -0.00007 1.99683 A22 2.16195 0.00002 0.00000 0.00029 0.00029 2.16225 A23 2.12424 -0.00002 0.00000 -0.00023 -0.00023 2.12401 A24 1.99689 -0.00001 0.00000 -0.00007 -0.00007 1.99683 A25 2.16196 0.00002 0.00000 0.00029 0.00029 2.16225 A26 2.12424 -0.00002 0.00000 -0.00022 -0.00022 2.12401 A27 1.85631 -0.00001 0.00000 -0.00020 -0.00020 1.85611 A28 1.89958 0.00002 0.00000 0.00037 0.00037 1.89995 A29 1.91855 0.00000 0.00000 0.00007 0.00007 1.91862 A30 1.88624 0.00000 0.00000 -0.00017 -0.00017 1.88607 A31 1.96801 -0.00001 0.00000 -0.00030 -0.00030 1.96770 A32 1.93249 0.00000 0.00000 0.00024 0.00024 1.93273 A33 1.91094 -0.00001 0.00000 -0.00004 -0.00004 1.91089 A34 1.90245 0.00000 0.00000 0.00005 0.00005 1.90250 A35 1.90198 0.00001 0.00000 0.00009 0.00009 1.90208 A36 1.94455 0.00000 0.00000 0.00001 0.00001 1.94456 A37 1.93641 0.00000 0.00000 -0.00012 -0.00012 1.93630 A38 1.86645 0.00000 0.00000 0.00001 0.00001 1.86646 A39 1.91094 -0.00001 0.00000 -0.00004 -0.00004 1.91089 A40 1.94455 0.00000 0.00000 0.00001 0.00001 1.94456 A41 1.93642 0.00000 0.00000 -0.00012 -0.00012 1.93630 A42 1.90245 0.00000 0.00000 0.00005 0.00005 1.90250 A43 1.90199 0.00001 0.00000 0.00009 0.00009 1.90208 A44 1.86644 0.00000 0.00000 0.00002 0.00002 1.86646 A45 1.85630 -0.00001 0.00000 -0.00019 -0.00019 1.85611 A46 1.89958 0.00002 0.00000 0.00037 0.00037 1.89995 A47 1.91854 0.00000 0.00000 0.00007 0.00007 1.91862 A48 1.88624 0.00000 0.00000 -0.00018 -0.00018 1.88607 A49 1.96801 -0.00001 0.00000 -0.00030 -0.00030 1.96770 A50 1.93249 0.00000 0.00000 0.00024 0.00024 1.93273 D1 1.78005 0.00001 0.00000 -0.00142 -0.00142 1.77863 D2 -2.40313 -0.00004 0.00000 -0.00191 -0.00191 -2.40504 D3 -0.33410 0.00000 0.00000 -0.00161 -0.00161 -0.33570 D4 -1.78008 -0.00001 0.00000 0.00145 0.00145 -1.77863 D5 2.40309 0.00004 0.00000 0.00194 0.00194 2.40504 D6 0.33407 0.00000 0.00000 0.00163 0.00163 0.33570 D7 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D8 2.02133 -0.00001 0.00000 -0.00036 -0.00036 2.02097 D9 -2.12147 0.00000 0.00000 -0.00002 -0.00002 -2.12149 D10 -2.02140 0.00001 0.00000 0.00043 0.00043 -2.02097 D11 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D12 2.14034 0.00002 0.00000 0.00037 0.00037 2.14072 D13 2.12143 0.00000 0.00000 0.00007 0.00007 2.12149 D14 -2.14040 -0.00002 0.00000 -0.00032 -0.00032 -2.14072 D15 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D16 -0.20004 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7,0.00001660,-0.00003893,0.00001944,-0.00001434,-0.00001664,0.00000534 ,-0.00001461,0.00001653,0.00000497|||@ THE WORLD IS MADE UP OF THE WILLS, THE WON'TS, AND THE CANT'S: THE WILLS DO EVERYTHING, THE WON'TS DO NOTHING, THE CAN'TS CAN'T DO ANYTHING. -- FROM WALT DISNEY'S "BLACK HOLE" Job cpu time: 0 days 0 hours 12 minutes 52.0 seconds. File lengths (MBytes): RWF= 101 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 24 14:43:13 2016.