Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4892. 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 23-Jan-2018 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 2\exo_Initial product_6 31G.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=noeigen freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultr afine pop=full gfprint ---------------------------------------------------------------------- 1/11=1,14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/11=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; 1/11=1,14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.89385 2.74451 2.19619 C -2.98634 5.06039 2.20222 C -1.68717 3.41921 0.84288 H -0.59065 3.50889 0.63407 H -2.13196 2.78229 0.03635 C -2.33759 4.79628 0.84621 H -1.57245 5.58698 0.63804 H -3.11429 4.86012 0.04206 H -3.46461 6.07426 2.20489 H -1.41559 1.73065 2.19356 C -1.91716 4.98826 3.28897 H -2.38357 5.19478 4.28586 C -1.26785 3.61066 3.28581 H -1.40439 3.11542 4.28084 O -0.93327 5.99986 3.05758 O 0.13838 3.72662 3.0535 C 0.52626 5.12386 2.84877 H 1.39618 4.78006 3.36834 H 0.81878 5.79564 2.069 C -4.04022 3.98887 2.46781 H -4.4929 4.164 3.42139 C -3.39059 2.61143 2.46346 H -3.54209 2.14557 3.41473 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.5262 estimate D2E/DX2 ! ! R2 R(1,10) 1.121 estimate D2E/DX2 ! ! R3 R(1,13) 1.5262 estimate D2E/DX2 ! ! R4 R(1,22) 1.5262 estimate D2E/DX2 ! ! R5 R(2,6) 1.5262 estimate D2E/DX2 ! ! R6 R(2,9) 1.121 estimate D2E/DX2 ! ! R7 R(2,11) 1.5262 estimate D2E/DX2 ! ! R8 R(2,20) 1.5262 estimate D2E/DX2 ! ! R9 R(3,4) 1.1198 estimate D2E/DX2 ! ! R10 R(3,5) 1.1198 estimate D2E/DX2 ! ! R11 R(3,6) 1.5229 estimate D2E/DX2 ! ! R12 R(6,7) 1.1198 estimate D2E/DX2 ! ! R13 R(6,8) 1.1198 estimate D2E/DX2 ! ! R14 R(11,12) 1.1198 estimate D2E/DX2 ! ! R15 R(11,13) 1.523 estimate D2E/DX2 ! ! R16 R(11,15) 1.43 estimate D2E/DX2 ! ! R17 R(13,14) 1.1198 estimate D2E/DX2 ! ! R18 R(13,16) 1.43 estimate D2E/DX2 ! ! R19 R(15,17) 1.715 estimate D2E/DX2 ! ! R20 R(16,17) 1.4645 estimate D2E/DX2 ! ! R21 R(17,18) 1.07 estimate D2E/DX2 ! ! R22 R(17,19) 1.07 estimate D2E/DX2 ! ! R23 R(20,21) 1.07 estimate D2E/DX2 ! ! R24 R(20,22) 1.5229 estimate D2E/DX2 ! ! R25 R(22,23) 1.07 estimate D2E/DX2 ! ! A1 A(3,1,10) 109.8745 estimate D2E/DX2 ! ! A2 A(3,1,13) 109.0639 estimate D2E/DX2 ! ! A3 A(3,1,22) 109.0637 estimate D2E/DX2 ! ! A4 A(10,1,13) 109.8744 estimate D2E/DX2 ! ! A5 A(10,1,22) 109.8732 estimate D2E/DX2 ! ! A6 A(13,1,22) 109.0686 estimate D2E/DX2 ! ! A7 A(6,2,9) 109.8752 estimate D2E/DX2 ! ! A8 A(6,2,11) 109.0672 estimate D2E/DX2 ! ! A9 A(6,2,20) 109.0642 estimate D2E/DX2 ! ! A10 A(9,2,11) 109.8724 estimate D2E/DX2 ! ! A11 A(9,2,20) 109.8742 estimate D2E/DX2 ! ! A12 A(11,2,20) 109.0651 estimate D2E/DX2 ! ! A13 A(1,3,4) 109.4716 estimate D2E/DX2 ! ! A14 A(1,3,5) 109.4757 estimate D2E/DX2 ! ! A15 A(1,3,6) 109.8738 estimate D2E/DX2 ! ! A16 A(4,3,5) 107.4686 estimate D2E/DX2 ! ! A17 A(4,3,6) 110.2543 estimate D2E/DX2 ! ! A18 A(5,3,6) 110.2569 estimate D2E/DX2 ! ! A19 A(2,6,3) 109.8742 estimate D2E/DX2 ! ! A20 A(2,6,7) 109.4759 estimate D2E/DX2 ! ! A21 A(2,6,8) 109.4711 estimate D2E/DX2 ! ! A22 A(3,6,7) 110.2576 estimate D2E/DX2 ! ! A23 A(3,6,8) 110.2551 estimate D2E/DX2 ! ! A24 A(7,6,8) 107.4672 estimate D2E/DX2 ! ! A25 A(2,11,12) 109.4747 estimate D2E/DX2 ! ! A26 A(2,11,13) 109.8738 estimate D2E/DX2 ! ! A27 A(2,11,15) 109.4719 estimate D2E/DX2 ! ! A28 A(12,11,13) 110.2576 estimate D2E/DX2 ! ! A29 A(12,11,15) 107.4666 estimate D2E/DX2 ! ! A30 A(13,11,15) 110.2564 estimate D2E/DX2 ! ! A31 A(1,13,11) 109.8743 estimate D2E/DX2 ! ! A32 A(1,13,14) 109.4742 estimate D2E/DX2 ! ! A33 A(1,13,16) 109.4741 estimate D2E/DX2 ! ! A34 A(11,13,14) 110.2562 estimate D2E/DX2 ! ! A35 A(11,13,16) 110.2578 estimate D2E/DX2 ! ! A36 A(14,13,16) 107.4643 estimate D2E/DX2 ! ! A37 A(11,15,17) 104.1172 estimate D2E/DX2 ! ! A38 A(13,16,17) 111.1335 estimate D2E/DX2 ! ! A39 A(15,17,16) 104.1764 estimate D2E/DX2 ! ! A40 A(15,17,18) 142.835 estimate D2E/DX2 ! ! A41 A(15,17,19) 90.0405 estimate D2E/DX2 ! ! A42 A(16,17,18) 80.845 estimate D2E/DX2 ! ! A43 A(16,17,19) 140.651 estimate D2E/DX2 ! ! A44 A(18,17,19) 109.4712 estimate D2E/DX2 ! ! A45 A(2,20,21) 109.4087 estimate D2E/DX2 ! ! A46 A(2,20,22) 109.8736 estimate D2E/DX2 ! ! A47 A(21,20,22) 109.3324 estimate D2E/DX2 ! ! A48 A(1,22,20) 109.8743 estimate D2E/DX2 ! ! A49 A(1,22,23) 109.4206 estimate D2E/DX2 ! ! A50 A(20,22,23) 109.3201 estimate D2E/DX2 ! ! D1 D(10,1,3,4) -58.817 estimate D2E/DX2 ! ! D2 D(10,1,3,5) 58.7478 estimate D2E/DX2 ! ! D3 D(10,1,3,6) 179.9683 estimate D2E/DX2 ! ! D4 D(13,1,3,4) 61.6732 estimate D2E/DX2 ! ! D5 D(13,1,3,5) 179.2379 estimate D2E/DX2 ! ! D6 D(13,1,3,6) -59.5415 estimate D2E/DX2 ! ! D7 D(22,1,3,4) -179.3055 estimate D2E/DX2 ! ! D8 D(22,1,3,5) -61.7407 estimate D2E/DX2 ! ! D9 D(22,1,3,6) 59.4798 estimate D2E/DX2 ! ! D10 D(3,1,13,11) 59.4841 estimate D2E/DX2 ! ! D11 D(3,1,13,14) -179.2968 estimate D2E/DX2 ! ! D12 D(3,1,13,16) -61.7367 estimate D2E/DX2 ! ! D13 D(10,1,13,11) 179.9743 estimate D2E/DX2 ! ! D14 D(10,1,13,14) -58.8066 estimate D2E/DX2 ! ! D15 D(10,1,13,16) 58.7535 estimate D2E/DX2 ! ! D16 D(22,1,13,11) -59.5342 estimate D2E/DX2 ! ! D17 D(22,1,13,14) 61.6849 estimate D2E/DX2 ! ! D18 D(22,1,13,16) 179.245 estimate D2E/DX2 ! ! D19 D(3,1,22,20) -59.542 estimate D2E/DX2 ! ! D20 D(3,1,22,23) -179.573 estimate D2E/DX2 ! ! D21 D(10,1,22,20) 179.9686 estimate D2E/DX2 ! ! D22 D(10,1,22,23) 59.9377 estimate D2E/DX2 ! ! D23 D(13,1,22,20) 59.4764 estimate D2E/DX2 ! ! D24 D(13,1,22,23) -60.5546 estimate D2E/DX2 ! ! D25 D(9,2,6,3) 179.9679 estimate D2E/DX2 ! ! D26 D(9,2,6,7) 58.7461 estimate D2E/DX2 ! ! D27 D(9,2,6,8) -58.8166 estimate D2E/DX2 ! ! D28 D(11,2,6,3) 59.4778 estimate D2E/DX2 ! ! D29 D(11,2,6,7) -61.744 estimate D2E/DX2 ! ! D30 D(11,2,6,8) -179.3067 estimate D2E/DX2 ! ! D31 D(20,2,6,3) -59.5417 estimate D2E/DX2 ! ! D32 D(20,2,6,7) 179.2366 estimate D2E/DX2 ! ! D33 D(20,2,6,8) 61.6739 estimate D2E/DX2 ! ! D34 D(6,2,11,12) 179.2441 estimate D2E/DX2 ! ! D35 D(6,2,11,13) -59.5352 estimate D2E/DX2 ! ! D36 D(6,2,11,15) 61.6822 estimate D2E/DX2 ! ! D37 D(9,2,11,12) 58.7523 estimate D2E/DX2 ! ! D38 D(9,2,11,13) 179.973 estimate D2E/DX2 ! ! D39 D(9,2,11,15) -58.8097 estimate D2E/DX2 ! ! D40 D(20,2,11,12) -61.737 estimate D2E/DX2 ! ! D41 D(20,2,11,13) 59.4837 estimate D2E/DX2 ! ! D42 D(20,2,11,15) -179.299 estimate D2E/DX2 ! ! D43 D(6,2,20,21) 179.5176 estimate D2E/DX2 ! ! D44 D(6,2,20,22) 59.4794 estimate D2E/DX2 ! ! D45 D(9,2,20,21) -59.9913 estimate D2E/DX2 ! ! D46 D(9,2,20,22) 179.9705 estimate D2E/DX2 ! ! D47 D(11,2,20,21) 60.4969 estimate D2E/DX2 ! ! D48 D(11,2,20,22) -59.5413 estimate D2E/DX2 ! ! D49 D(1,3,6,2) 0.0517 estimate D2E/DX2 ! ! D50 D(1,3,6,7) 120.8031 estimate D2E/DX2 ! ! D51 D(1,3,6,8) -120.692 estimate D2E/DX2 ! ! D52 D(4,3,6,2) -120.6921 estimate D2E/DX2 ! ! D53 D(4,3,6,7) 0.0593 estimate D2E/DX2 ! ! D54 D(4,3,6,8) 118.5642 estimate D2E/DX2 ! ! D55 D(5,3,6,2) 120.8021 estimate D2E/DX2 ! ! D56 D(5,3,6,7) -118.4465 estimate D2E/DX2 ! ! D57 D(5,3,6,8) 0.0584 estimate D2E/DX2 ! ! D58 D(2,11,13,1) 0.0447 estimate D2E/DX2 ! ! D59 D(2,11,13,14) -120.7038 estimate D2E/DX2 ! ! D60 D(2,11,13,16) 120.7941 estimate D2E/DX2 ! ! D61 D(12,11,13,1) 120.7943 estimate D2E/DX2 ! ! D62 D(12,11,13,14) 0.0458 estimate D2E/DX2 ! ! D63 D(12,11,13,16) -118.4563 estimate D2E/DX2 ! ! D64 D(15,11,13,1) -120.7007 estimate D2E/DX2 ! ! D65 D(15,11,13,14) 118.5509 estimate D2E/DX2 ! ! D66 D(15,11,13,16) 0.0487 estimate D2E/DX2 ! ! D67 D(2,11,15,17) -119.6506 estimate D2E/DX2 ! ! D68 D(12,11,15,17) 121.5358 estimate D2E/DX2 ! ! D69 D(13,11,15,17) 1.3351 estimate D2E/DX2 ! ! D70 D(1,13,16,17) 119.2806 estimate D2E/DX2 ! ! D71 D(11,13,16,17) -1.7081 estimate D2E/DX2 ! ! D72 D(14,13,16,17) -121.9065 estimate D2E/DX2 ! ! D73 D(11,15,17,16) -2.2634 estimate D2E/DX2 ! ! D74 D(11,15,17,18) -95.7933 estimate D2E/DX2 ! ! D75 D(11,15,17,19) 140.6539 estimate D2E/DX2 ! ! D76 D(13,16,17,15) 2.383 estimate D2E/DX2 ! ! D77 D(13,16,17,18) 144.7395 estimate D2E/DX2 ! ! D78 D(13,16,17,19) -105.6298 estimate D2E/DX2 ! ! D79 D(2,20,22,1) 0.0524 estimate D2E/DX2 ! ! D80 D(2,20,22,23) 120.1444 estimate D2E/DX2 ! ! D81 D(21,20,22,1) -120.0322 estimate D2E/DX2 ! ! D82 D(21,20,22,23) 0.0598 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 -1.893846 2.744513 2.196194 2 6 0 -2.986339 5.060393 2.202220 3 6 0 -1.687172 3.419213 0.842880 4 1 0 -0.590651 3.508894 0.634071 5 1 0 -2.131960 2.782292 0.036354 6 6 0 -2.337593 4.796277 0.846213 7 1 0 -1.572451 5.586977 0.638040 8 1 0 -3.114289 4.860122 0.042058 9 1 0 -3.464605 6.074264 2.204888 10 1 0 -1.415586 1.730647 2.193561 11 6 0 -1.917156 4.988259 3.288966 12 1 0 -2.383566 5.194779 4.285861 13 6 0 -1.267852 3.610663 3.285810 14 1 0 -1.404386 3.115421 4.280844 15 8 0 -0.933272 5.999859 3.057583 16 8 0 0.138379 3.726623 3.053501 17 6 0 0.526262 5.123861 2.848771 18 1 0 1.396177 4.780063 3.368338 19 1 0 0.818783 5.795636 2.068995 20 6 0 -4.040225 3.988867 2.467811 21 1 0 -4.492904 4.164000 3.421389 22 6 0 -3.390591 2.611432 2.463459 23 1 0 -3.542091 2.145574 3.414734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.560640 0.000000 3 C 1.526235 2.495819 0.000000 4 H 2.173206 3.256618 1.119822 0.000000 5 H 2.173254 3.257404 1.119817 1.805782 0.000000 6 C 2.495815 1.526232 1.522945 2.180404 2.180433 7 H 3.257413 2.173253 2.180440 2.298341 2.922556 8 H 3.256621 2.173195 2.180412 2.923190 2.298343 9 H 3.681658 1.121018 3.473274 4.160313 4.161197 10 H 1.121010 3.681650 2.179301 2.504934 2.504535 11 C 2.495815 1.526228 2.915156 3.316112 3.935977 12 H 3.257351 2.173236 3.935952 4.403671 4.893027 13 C 1.526220 2.495813 2.486039 2.738737 3.462925 14 H 2.173226 3.256712 3.462925 3.757118 4.319263 15 O 3.501710 2.414400 3.483247 3.492235 4.573556 16 O 2.414426 3.502496 2.883397 2.536244 3.892220 17 C 3.456021 3.572174 3.439290 2.959817 4.523139 18 H 4.042479 4.543662 4.211519 3.611036 5.247948 19 H 4.084591 3.877794 3.664772 3.045439 4.681747 20 C 2.495824 1.526231 2.915779 3.936056 3.318024 21 H 3.204863 2.135329 3.882724 4.840029 4.352199 22 C 1.526233 2.495811 2.486046 3.462913 2.739377 23 H 2.135481 3.205498 3.417208 4.278051 3.715822 6 7 8 9 10 6 C 0.000000 7 H 1.119814 0.000000 8 H 1.119820 1.805762 0.000000 9 H 2.179314 2.504538 2.504934 0.000000 10 H 3.473259 4.161194 4.160309 4.802668 0.000000 11 C 2.486094 2.739469 3.462940 2.179273 3.473258 12 H 3.462961 3.757436 4.319237 2.504514 4.161119 13 C 2.915761 3.318025 3.936039 3.473248 2.179287 14 H 3.936095 4.405322 4.892346 4.160391 2.504890 15 O 2.882860 2.536377 3.892200 2.672129 4.382389 16 O 3.485213 3.496042 4.575309 4.383270 2.671746 17 C 3.509874 3.083246 4.604434 4.152695 3.964086 18 H 4.505821 4.113198 5.604896 5.162924 4.311038 19 H 3.529394 2.794489 4.522467 4.294591 4.640265 20 C 2.486051 3.462936 2.738744 2.179300 3.473255 21 H 3.417115 4.277960 3.715513 2.487244 4.110797 22 C 2.915105 3.935944 3.316041 3.473261 2.179283 23 H 3.882569 4.840740 4.350486 4.111489 2.487056 11 12 13 14 15 11 C 0.000000 12 H 1.119817 0.000000 13 C 1.522950 2.180446 0.000000 14 H 2.180431 2.298380 1.119820 0.000000 15 O 1.430000 2.064019 2.423281 3.168328 0.000000 16 O 2.423302 3.167712 1.430000 2.063991 2.513176 17 C 2.486454 3.246130 2.387388 3.132422 1.714997 18 H 3.320817 3.911560 2.910560 3.383320 2.647793 19 H 3.102506 3.940883 3.257114 4.125325 2.022056 20 C 2.486061 2.739351 2.915169 3.316270 3.747676 21 H 2.707659 2.501824 3.274984 3.373000 4.021655 22 C 2.915781 3.317970 2.486110 2.738960 4.227628 23 H 3.276749 3.376195 2.708369 2.502105 4.667869 16 17 18 19 20 16 O 0.000000 17 C 1.464460 0.000000 18 H 1.670603 1.070000 0.000000 19 H 2.390191 1.070000 1.747303 0.000000 20 C 4.227592 4.720820 5.566993 5.199367 0.000000 21 H 4.666414 5.142106 5.921455 5.718848 1.070000 22 C 3.747723 4.669315 5.332440 5.292786 1.522948 23 H 4.021947 5.073658 5.597247 5.843901 2.131321 21 22 23 21 H 0.000000 22 C 2.131476 0.000000 23 H 2.231173 1.070000 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.742628 -1.297431 0.025941 2 6 0 0.860078 1.260298 -0.007222 3 6 0 0.660112 -0.755736 1.450424 4 1 0 -0.297207 -1.093297 1.923281 5 1 0 1.501633 -1.175104 2.058669 6 6 0 0.730733 0.765444 1.430754 7 1 0 -0.190118 1.202369 1.894557 8 1 0 1.608837 1.120534 2.028117 9 1 0 0.911473 2.380043 -0.021764 10 1 0 0.691227 -2.417169 0.040449 11 6 0 -0.349270 0.786007 -0.808405 12 1 0 -0.268138 1.157184 -1.861797 13 6 0 -0.418744 -0.735237 -0.789228 14 1 0 -0.372146 -1.138659 -1.832816 15 8 0 -1.540898 1.343149 -0.247588 16 8 0 -1.656014 -1.167203 -0.216980 17 6 0 -2.465279 -0.025487 0.214550 18 1 0 -3.249254 -0.675383 -0.113958 19 1 0 -2.772150 0.481626 1.105373 20 6 0 2.127431 0.674677 -0.623862 21 1 0 2.219152 1.011526 -1.635306 22 6 0 2.057914 -0.846546 -0.603433 23 1 0 2.118363 -1.217169 -1.605374 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9429106 1.1736486 1.0537668 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 1.403363697437 -2.451789809995 0.049021928756 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 1.403363697437 -2.451789809995 0.049021928756 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 1.403363697437 -2.451789809995 0.049021928756 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 1.403363697437 -2.451789809995 0.049021928756 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 1.625311997081 2.381618895739 -0.013646843039 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 1.625311997081 2.381618895739 -0.013646843039 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 1.625311997081 2.381618895739 -0.013646843039 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 1.625311997081 2.381618895739 -0.013646843039 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 1.247431388070 -1.428134232696 2.740903320380 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 1.247431388070 -1.428134232696 2.740903320380 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 1.247431388070 -1.428134232696 2.740903320380 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 1.247431388070 -1.428134232696 2.740903320380 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 13 S 3 bf 46 - 46 -0.561639275677 -2.066031669577 3.634473555902 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 14 S 1 bf 47 - 47 -0.561639275677 -2.066031669577 3.634473555902 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 15 S 3 bf 48 - 48 2.837675964935 -2.220624333859 3.890320193463 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 16 S 1 bf 49 - 49 2.837675964935 -2.220624333859 3.890320193463 0.1612777588D+00 0.1000000000D+01 Atom C6 Shell 17 S 6 bf 50 - 50 1.380885946552 1.446479234805 2.703733033562 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 18 SP 3 bf 51 - 54 1.380885946552 1.446479234805 2.703733033562 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 19 SP 1 bf 55 - 58 1.380885946552 1.446479234805 2.703733033562 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 20 D 1 bf 59 - 64 1.380885946552 1.446479234805 2.703733033562 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 21 S 3 bf 65 - 65 -0.359271265148 2.272147255630 3.580193951814 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 22 S 1 bf 66 - 66 -0.359271265148 2.272147255630 3.580193951814 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 3.040261505849 2.117502380914 3.832585518487 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 24 S 1 bf 68 - 68 3.040261505849 2.117502380914 3.832585518487 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 25 S 3 bf 69 - 69 1.722435217754 4.497630137189 -0.041128820143 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 26 S 1 bf 70 - 70 1.722435217754 4.497630137189 -0.041128820143 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 27 S 3 bf 71 - 71 1.306230167910 -4.567786584981 0.076437706610 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 28 S 1 bf 72 - 72 1.306230167910 -4.567786584981 0.076437706610 0.1612777588D+00 0.1000000000D+01 Atom C11 Shell 29 S 6 bf 73 - 73 -0.660025139128 1.485337341366 -1.527664903544 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C11 Shell 30 SP 3 bf 74 - 77 -0.660025139128 1.485337341366 -1.527664903544 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C11 Shell 31 SP 1 bf 78 - 81 -0.660025139128 1.485337341366 -1.527664903544 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 32 D 1 bf 82 - 87 -0.660025139128 1.485337341366 -1.527664903544 0.8000000000D+00 0.1000000000D+01 Atom H12 Shell 33 S 3 bf 88 - 88 -0.506706616775 2.186759992229 -3.518287138503 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 34 S 1 bf 89 - 89 -0.506706616775 2.186759992229 -3.518287138503 0.1612777588D+00 0.1000000000D+01 Atom C13 Shell 35 S 6 bf 90 - 90 -0.791311289342 -1.389396616761 -1.491424760701 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C13 Shell 36 SP 3 bf 91 - 94 -0.791311289342 -1.389396616761 -1.491424760701 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C13 Shell 37 SP 1 bf 95 - 98 -0.791311289342 -1.389396616761 -1.491424760701 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 38 D 1 bf 99 - 104 -0.791311289342 -1.389396616761 -1.491424760701 0.8000000000D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 -0.703253689342 -2.151754159238 -3.463521029802 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 -0.703253689342 -2.151754159238 -3.463521029802 0.1612777588D+00 0.1000000000D+01 Atom O15 Shell 41 S 6 bf 107 - 107 -2.911875131080 2.538183124483 -0.467873467703 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O15 Shell 42 SP 3 bf 108 - 111 -2.911875131080 2.538183124483 -0.467873467703 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O15 Shell 43 SP 1 bf 112 - 115 -2.911875131080 2.538183124483 -0.467873467703 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O15 Shell 44 D 1 bf 116 - 121 -2.911875131080 2.538183124483 -0.467873467703 0.8000000000D+00 0.1000000000D+01 Atom O16 Shell 45 S 6 bf 122 - 122 -3.129413015579 -2.205693736522 -0.410032170482 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O16 Shell 46 SP 3 bf 123 - 126 -3.129413015579 -2.205693736522 -0.410032170482 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O16 Shell 47 SP 1 bf 127 - 130 -3.129413015579 -2.205693736522 -0.410032170482 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O16 Shell 48 D 1 bf 131 - 136 -3.129413015579 -2.205693736522 -0.410032170482 0.8000000000D+00 0.1000000000D+01 Atom C17 Shell 49 S 6 bf 137 - 137 -4.658701567717 -0.048163613995 0.405440762518 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C17 Shell 50 SP 3 bf 138 - 141 -4.658701567717 -0.048163613995 0.405440762518 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C17 Shell 51 SP 1 bf 142 - 145 -4.658701567717 -0.048163613995 0.405440762518 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 52 D 1 bf 146 - 151 -4.658701567717 -0.048163613995 0.405440762518 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 53 S 3 bf 152 - 152 -6.140200652942 -1.276289040734 -0.215349479813 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 54 S 1 bf 153 - 153 -6.140200652942 -1.276289040734 -0.215349479813 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 55 S 3 bf 154 - 154 -5.238605065346 0.910140587388 2.088853135850 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 56 S 1 bf 155 - 155 -5.238605065346 0.910140587388 2.088853135850 0.1612777588D+00 0.1000000000D+01 Atom C20 Shell 57 S 6 bf 156 - 156 4.020261639462 1.274955504768 -1.178927738757 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C20 Shell 58 SP 3 bf 157 - 160 4.020261639462 1.274955504768 -1.178927738757 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C20 Shell 59 SP 1 bf 161 - 164 4.020261639462 1.274955504768 -1.178927738757 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C20 Shell 60 D 1 bf 165 - 170 4.020261639462 1.274955504768 -1.178927738757 0.8000000000D+00 0.1000000000D+01 Atom H21 Shell 61 S 3 bf 171 - 171 4.193588984615 1.911506276534 -3.090281419077 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 62 S 1 bf 172 - 172 4.193588984615 1.911506276534 -3.090281419077 0.1612777588D+00 0.1000000000D+01 Atom C22 Shell 63 S 6 bf 173 - 173 3.888893903101 -1.599740020727 -1.140323858067 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C22 Shell 64 SP 3 bf 174 - 177 3.888893903101 -1.599740020727 -1.140323858067 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C22 Shell 65 SP 1 bf 178 - 181 3.888893903101 -1.599740020727 -1.140323858067 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C22 Shell 66 D 1 bf 182 - 187 3.888893903101 -1.599740020727 -1.140323858067 0.8000000000D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 4.003126444346 -2.300116040211 -3.033716715952 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 4.003126444346 -2.300116040211 -3.033716715952 0.1612777588D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 669.2111548557 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.03D-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=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.392990703 A.U. after 16 cycles NFock= 16 Conv=0.44D-08 -V/T= 2.0099 ********************************************************************** 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 -- -19.18608 -19.16063 -10.30195 -10.25075 -10.24146 Alpha occ. eigenvalues -- -10.20368 -10.20343 -10.19699 -10.19456 -10.18068 Alpha occ. eigenvalues -- -10.17852 -1.06482 -0.98021 -0.86182 -0.76139 Alpha occ. eigenvalues -- -0.74728 -0.73197 -0.66441 -0.61137 -0.59484 Alpha occ. eigenvalues -- -0.58862 -0.52666 -0.50600 -0.48974 -0.47245 Alpha occ. eigenvalues -- -0.46290 -0.43729 -0.41173 -0.40642 -0.39603 Alpha occ. eigenvalues -- -0.38340 -0.37659 -0.37148 -0.35726 -0.33139 Alpha occ. eigenvalues -- -0.31894 -0.30729 -0.29448 -0.26845 -0.25712 Alpha occ. eigenvalues -- -0.22629 Alpha virt. eigenvalues -- -0.07420 -0.01683 0.06671 0.08517 0.10094 Alpha virt. eigenvalues -- 0.10722 0.12368 0.13859 0.15195 0.15979 Alpha virt. eigenvalues -- 0.16777 0.17420 0.19144 0.19347 0.20280 Alpha virt. eigenvalues -- 0.21185 0.22276 0.22578 0.22797 0.24939 Alpha virt. eigenvalues -- 0.26268 0.27281 0.28814 0.34949 0.36934 Alpha virt. eigenvalues -- 0.38879 0.49028 0.50102 0.52845 0.53849 Alpha virt. eigenvalues -- 0.54648 0.55682 0.56850 0.57304 0.58552 Alpha virt. eigenvalues -- 0.60603 0.61855 0.63674 0.64300 0.65605 Alpha virt. eigenvalues -- 0.67790 0.68937 0.69133 0.70808 0.74275 Alpha virt. eigenvalues -- 0.75318 0.76621 0.77592 0.81351 0.81811 Alpha virt. eigenvalues -- 0.82308 0.83628 0.84785 0.85133 0.85810 Alpha virt. eigenvalues -- 0.87503 0.89060 0.90866 0.92183 0.92756 Alpha virt. eigenvalues -- 0.94100 0.95559 0.96434 0.98201 0.99489 Alpha virt. eigenvalues -- 1.01113 1.04265 1.11116 1.13328 1.16436 Alpha virt. eigenvalues -- 1.19950 1.21272 1.24618 1.28502 1.31643 Alpha virt. eigenvalues -- 1.32540 1.39120 1.41200 1.51111 1.54126 Alpha virt. eigenvalues -- 1.56623 1.59805 1.61287 1.63975 1.65345 Alpha virt. eigenvalues -- 1.66445 1.68835 1.72610 1.74111 1.75069 Alpha virt. eigenvalues -- 1.78714 1.80666 1.82708 1.85037 1.86785 Alpha virt. eigenvalues -- 1.90107 1.91654 1.93135 1.94797 1.96094 Alpha virt. eigenvalues -- 1.97072 1.99948 2.02067 2.05434 2.05956 Alpha virt. eigenvalues -- 2.08650 2.13553 2.13793 2.17030 2.18857 Alpha virt. eigenvalues -- 2.22429 2.26725 2.27872 2.28700 2.35347 Alpha virt. eigenvalues -- 2.36184 2.40227 2.41217 2.43033 2.44246 Alpha virt. eigenvalues -- 2.45858 2.48015 2.50740 2.54902 2.55578 Alpha virt. eigenvalues -- 2.63106 2.68123 2.70081 2.72312 2.72556 Alpha virt. eigenvalues -- 2.75483 2.75851 2.84754 2.87332 2.88651 Alpha virt. eigenvalues -- 2.94659 3.16564 3.88085 4.13271 4.14745 Alpha virt. eigenvalues -- 4.21561 4.24679 4.36118 4.43904 4.55144 Alpha virt. eigenvalues -- 4.57230 4.75230 5.02820 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.18608 -19.16063 -10.30195 -10.25075 -10.24146 1 1 C 1S 0.00001 0.00000 0.00004 0.00187 0.00003 2 2S 0.00008 0.00002 0.00014 -0.00049 0.00029 3 2PX -0.00005 -0.00001 -0.00005 -0.00015 0.00024 4 2PY 0.00001 -0.00001 0.00003 -0.00007 -0.00001 5 2PZ 0.00004 -0.00001 0.00002 -0.00017 0.00018 6 3S 0.00035 -0.00022 -0.00065 0.00722 -0.00336 7 3PX 0.00043 0.00011 0.00041 -0.00296 0.00067 8 3PY -0.00004 -0.00012 -0.00051 0.00227 -0.00135 9 3PZ -0.00027 -0.00022 -0.00069 -0.00085 -0.00021 10 4XX -0.00004 -0.00002 0.00004 -0.00023 -0.00005 11 4YY 0.00001 -0.00001 0.00003 -0.00021 0.00010 12 4ZZ 0.00001 0.00000 0.00003 -0.00031 0.00004 13 4XY 0.00003 0.00001 0.00004 -0.00003 0.00005 14 4XZ -0.00001 0.00001 0.00002 -0.00008 0.00002 15 4YZ 0.00001 -0.00001 -0.00004 0.00003 0.00000 16 2 C 1S -0.00001 0.00000 0.00003 0.00009 0.00217 17 2S -0.00002 0.00004 0.00013 0.00030 -0.00045 18 2PX -0.00002 -0.00007 0.00000 0.00024 -0.00015 19 2PY 0.00001 0.00000 -0.00002 -0.00001 0.00008 20 2PZ -0.00001 0.00003 0.00003 0.00018 -0.00017 21 3S 0.00014 0.00071 -0.00089 -0.00330 0.00714 22 3PX 0.00002 0.00035 0.00030 0.00073 -0.00312 23 3PY -0.00002 -0.00025 0.00037 0.00130 -0.00195 24 3PZ -0.00021 -0.00015 -0.00020 -0.00028 -0.00084 25 4XX -0.00002 -0.00004 0.00000 -0.00006 -0.00023 26 4YY -0.00001 0.00000 0.00003 0.00011 -0.00022 27 4ZZ 0.00000 0.00000 0.00004 0.00003 -0.00031 28 4XY 0.00000 -0.00001 -0.00002 -0.00003 0.00003 29 4XZ 0.00001 -0.00002 0.00003 0.00002 -0.00009 30 4YZ 0.00001 -0.00001 0.00002 0.00000 -0.00002 31 3 C 1S 0.00000 -0.00002 -0.00002 -0.00021 0.00004 32 2S -0.00001 -0.00007 -0.00007 -0.00062 0.00018 33 2PX -0.00005 0.00003 0.00006 0.00019 0.00000 34 2PY -0.00001 -0.00002 -0.00007 -0.00002 -0.00010 35 2PZ -0.00005 0.00002 0.00003 0.00028 -0.00008 36 3S 0.00013 0.00048 0.00056 0.00130 -0.00058 37 3PX 0.00007 -0.00017 -0.00010 -0.00157 0.00073 38 3PY -0.00017 0.00015 0.00017 0.00097 -0.00081 39 3PZ 0.00019 -0.00030 -0.00072 -0.00068 0.00009 40 4XX 0.00002 -0.00004 -0.00005 -0.00016 0.00002 41 4YY 0.00001 -0.00002 -0.00001 -0.00020 0.00002 42 4ZZ 0.00001 -0.00002 0.00002 -0.00015 0.00006 43 4XY 0.00001 -0.00001 0.00004 -0.00007 0.00006 44 4XZ 0.00003 -0.00001 -0.00002 0.00009 -0.00002 45 4YZ 0.00000 -0.00001 0.00002 -0.00005 0.00008 46 4 H 1S 0.00007 -0.00006 -0.00017 -0.00017 0.00011 47 2S -0.00024 0.00004 0.00056 -0.00065 0.00004 48 5 H 1S -0.00004 0.00001 0.00003 0.00006 -0.00004 49 2S -0.00013 0.00011 0.00023 0.00105 -0.00036 50 6 C 1S -0.00001 0.00001 -0.00001 0.00003 -0.00023 51 2S -0.00006 0.00001 0.00001 0.00016 -0.00064 52 2PX 0.00002 -0.00005 0.00007 0.00001 0.00020 53 2PY 0.00002 0.00001 0.00004 0.00009 0.00001 54 2PZ 0.00002 -0.00005 -0.00001 -0.00008 0.00028 55 3S 0.00030 -0.00007 0.00009 -0.00045 0.00144 56 3PX -0.00015 0.00007 -0.00015 0.00076 -0.00171 57 3PY -0.00011 0.00019 0.00010 0.00070 -0.00088 58 3PZ -0.00022 0.00031 -0.00013 0.00002 -0.00074 59 4XX -0.00003 0.00003 -0.00004 0.00001 -0.00015 60 4YY -0.00002 0.00001 -0.00002 0.00002 -0.00021 61 4ZZ -0.00002 0.00000 0.00001 0.00006 -0.00015 62 4XY 0.00001 -0.00001 -0.00003 -0.00006 0.00007 63 4XZ 0.00000 0.00004 -0.00002 -0.00002 0.00009 64 4YZ 0.00001 -0.00001 -0.00002 -0.00007 0.00004 65 7 H 1S -0.00005 0.00010 -0.00007 0.00011 -0.00019 66 2S 0.00006 -0.00031 0.00003 0.00003 -0.00062 67 8 H 1S 0.00001 -0.00003 0.00002 -0.00004 0.00006 68 2S 0.00011 -0.00013 0.00009 -0.00034 0.00108 69 9 H 1S 0.00000 0.00003 0.00001 -0.00001 -0.00015 70 2S 0.00000 -0.00001 -0.00011 -0.00004 0.00026 71 10 H 1S 0.00003 0.00000 0.00001 -0.00015 0.00000 72 2S -0.00007 -0.00001 -0.00014 0.00028 -0.00002 73 11 C 1S 0.00001 0.00001 -0.00011 0.01151 0.99329 74 2S 0.00010 0.00026 -0.00027 -0.00061 0.05087 75 2PX 0.00003 -0.00028 0.00006 -0.00006 -0.00031 76 2PY 0.00000 0.00016 0.00010 -0.00006 -0.00004 77 2PZ 0.00001 0.00013 -0.00005 -0.00010 0.00067 78 3S -0.00016 -0.00214 0.00066 0.01223 -0.02746 79 3PX -0.00057 0.00127 -0.00034 -0.00027 -0.00049 80 3PY 0.00009 -0.00048 0.00011 -0.00425 0.00320 81 3PZ -0.00001 -0.00054 0.00080 0.00305 -0.00493 82 4XX -0.00002 0.00015 0.00003 -0.00030 -0.00851 83 4YY -0.00004 0.00009 -0.00008 -0.00056 -0.00858 84 4ZZ 0.00000 0.00005 -0.00009 -0.00041 -0.00834 85 4XY -0.00001 -0.00010 0.00000 -0.00006 -0.00003 86 4XZ 0.00000 -0.00004 -0.00008 -0.00003 -0.00007 87 4YZ 0.00001 0.00005 0.00001 -0.00009 -0.00001 88 12 H 1S 0.00000 0.00008 0.00006 -0.00021 0.00003 89 2S -0.00002 0.00002 0.00016 0.00055 0.00167 90 13 C 1S -0.00001 0.00000 -0.00014 0.99328 -0.01210 91 2S 0.00016 0.00004 -0.00034 0.05089 -0.00179 92 2PX -0.00031 0.00002 0.00005 -0.00049 -0.00005 93 2PY -0.00015 0.00001 -0.00011 -0.00004 0.00005 94 2PZ 0.00012 0.00000 0.00002 0.00068 -0.00012 95 3S -0.00170 0.00036 0.00122 -0.02725 0.01276 96 3PX 0.00136 -0.00047 -0.00070 -0.00071 0.00015 97 3PY 0.00068 0.00011 0.00072 -0.00320 0.00435 98 3PZ -0.00021 0.00023 0.00022 -0.00483 0.00302 99 4XX 0.00019 -0.00002 0.00005 -0.00849 -0.00009 100 4YY 0.00008 -0.00004 -0.00005 -0.00863 -0.00039 101 4ZZ 0.00004 0.00000 -0.00009 -0.00835 -0.00021 102 4XY 0.00010 0.00001 -0.00004 0.00004 0.00003 103 4XZ -0.00008 0.00000 -0.00009 -0.00008 -0.00003 104 4YZ -0.00006 -0.00001 0.00002 0.00003 0.00010 105 14 H 1S 0.00012 0.00000 -0.00001 0.00001 -0.00021 106 2S 0.00013 0.00005 0.00001 0.00167 0.00051 107 15 O 1S -0.00006 0.99279 -0.00004 0.00007 -0.00020 108 2S 0.00007 0.02564 0.00003 0.00035 -0.00067 109 2PX -0.00001 0.00029 0.00002 -0.00004 -0.00010 110 2PY -0.00001 -0.00070 -0.00007 -0.00001 0.00004 111 2PZ 0.00000 -0.00027 0.00005 0.00003 0.00003 112 3S -0.00029 0.01230 0.00075 -0.00283 0.00558 113 3PX -0.00005 0.00040 -0.00058 -0.00064 0.00153 114 3PY -0.00004 -0.00052 -0.00006 0.00078 -0.00071 115 3PZ 0.00007 0.00000 0.00003 -0.00004 -0.00016 116 4XX 0.00005 -0.00804 -0.00011 0.00005 -0.00066 117 4YY 0.00004 -0.00805 -0.00031 0.00026 -0.00043 118 4ZZ 0.00006 -0.00805 -0.00001 0.00016 -0.00047 119 4XY 0.00001 0.00004 -0.00014 0.00003 0.00011 120 4XZ 0.00002 0.00000 0.00011 -0.00004 0.00032 121 4YZ -0.00001 -0.00003 0.00010 0.00001 -0.00014 122 16 O 1S 0.99273 0.00011 -0.00002 -0.00019 0.00007 123 2S 0.02575 0.00013 0.00020 -0.00060 0.00035 124 2PX 0.00032 -0.00001 0.00001 -0.00010 -0.00003 125 2PY 0.00079 0.00002 0.00000 -0.00004 0.00000 126 2PZ 0.00012 0.00001 -0.00007 0.00004 0.00003 127 3S 0.01275 -0.00060 0.00007 0.00516 -0.00300 128 3PX 0.00036 -0.00002 0.00027 0.00153 -0.00073 129 3PY 0.00030 -0.00003 -0.00063 0.00047 -0.00072 130 3PZ -0.00029 0.00000 0.00026 -0.00013 -0.00002 131 4XX -0.00821 0.00006 -0.00015 -0.00066 0.00006 132 4YY -0.00826 0.00008 -0.00040 -0.00037 0.00025 133 4ZZ -0.00817 0.00010 0.00020 -0.00044 0.00015 134 4XY 0.00003 -0.00001 0.00037 -0.00011 -0.00001 135 4XZ 0.00004 0.00003 0.00016 0.00035 -0.00006 136 4YZ -0.00003 0.00001 -0.00015 0.00013 -0.00001 137 17 C 1S -0.00002 0.00003 0.99298 0.00002 0.00001 138 2S 0.00000 -0.00015 0.04783 -0.00041 -0.00025 139 2PX 0.00020 0.00003 0.00070 -0.00008 -0.00003 140 2PY -0.00027 0.00005 -0.00038 0.00008 -0.00014 141 2PZ -0.00010 -0.00002 -0.00028 0.00002 0.00001 142 3S -0.00098 -0.00088 -0.01091 0.00105 0.00112 143 3PX -0.00068 -0.00047 -0.00023 0.00091 0.00068 144 3PY 0.00062 -0.00082 -0.00032 0.00002 -0.00005 145 3PZ 0.00035 0.00005 -0.00038 -0.00038 -0.00029 146 4XX 0.00012 0.00020 -0.00894 0.00008 0.00004 147 4YY 0.00027 0.00026 -0.00881 -0.00004 -0.00012 148 4ZZ 0.00005 0.00010 -0.00892 -0.00013 -0.00012 149 4XY -0.00017 0.00013 -0.00012 0.00004 -0.00005 150 4XZ -0.00006 -0.00001 -0.00004 -0.00012 -0.00010 151 4YZ 0.00011 -0.00007 0.00036 0.00001 0.00001 152 18 H 1S -0.00001 -0.00008 -0.00036 -0.00003 -0.00001 153 2S -0.00032 -0.00022 0.00200 0.00019 -0.00003 154 19 H 1S -0.00002 0.00011 -0.00028 -0.00001 -0.00002 155 2S -0.00021 0.00001 0.00245 0.00011 0.00002 156 20 C 1S 0.00000 0.00004 -0.00003 -0.00002 -0.00019 157 2S -0.00002 0.00016 -0.00008 -0.00002 -0.00037 158 2PX 0.00001 -0.00001 0.00001 -0.00003 0.00014 159 2PY -0.00002 -0.00001 0.00002 0.00007 -0.00003 160 2PZ 0.00000 -0.00002 0.00001 0.00008 -0.00003 161 3S 0.00015 -0.00112 0.00030 0.00043 0.00099 162 3PX -0.00006 0.00044 -0.00023 -0.00010 -0.00027 163 3PY -0.00012 0.00003 -0.00009 -0.00020 0.00037 164 3PZ -0.00001 0.00001 0.00004 0.00004 -0.00022 165 4XX 0.00000 0.00002 0.00000 0.00001 -0.00007 166 4YY 0.00000 0.00005 -0.00003 0.00002 -0.00016 167 4ZZ 0.00000 0.00006 -0.00003 0.00002 -0.00015 168 4XY 0.00001 0.00001 0.00001 -0.00003 0.00002 169 4XZ 0.00000 0.00001 -0.00002 -0.00003 0.00007 170 4YZ 0.00001 0.00000 -0.00001 0.00000 0.00005 171 21 H 1S -0.00001 0.00007 -0.00002 -0.00001 -0.00006 172 2S 0.00002 0.00007 0.00001 -0.00003 -0.00046 173 22 C 1S 0.00004 0.00000 0.00000 -0.00016 -0.00002 174 2S 0.00015 -0.00002 0.00000 -0.00035 -0.00001 175 2PX -0.00001 0.00000 0.00001 0.00014 -0.00004 176 2PY 0.00000 0.00002 -0.00003 0.00001 -0.00007 177 2PZ -0.00001 0.00000 0.00002 -0.00003 0.00008 178 3S -0.00104 0.00023 -0.00023 0.00092 0.00034 179 3PX 0.00043 -0.00005 0.00005 -0.00029 -0.00007 180 3PY 0.00000 0.00017 0.00017 -0.00039 0.00018 181 3PZ 0.00003 -0.00001 -0.00003 -0.00020 0.00003 182 4XX 0.00002 0.00000 0.00000 -0.00007 0.00001 183 4YY 0.00005 0.00001 -0.00001 -0.00016 0.00002 184 4ZZ 0.00006 0.00001 -0.00001 -0.00015 0.00002 185 4XY -0.00001 -0.00001 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169 4XZ 0.00283 170 4YZ 0.00621 171 21 H 1S 0.53191 172 2S 0.32693 173 22 C 1S 1.99233 174 2S 0.70040 175 2PX 0.57466 176 2PY 0.72050 177 2PZ 0.66658 178 3S 0.62899 179 3PX 0.33187 180 3PY 0.24886 181 3PZ 0.28575 182 4XX -0.01017 183 4YY -0.00441 184 4ZZ 0.00584 185 4XY 0.00503 186 4XZ 0.00302 187 4YZ 0.00648 188 23 H 1S 0.53241 189 2S 0.32829 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.050430 0.015848 0.357991 -0.036232 -0.031970 -0.051058 2 C 0.015848 5.082030 -0.048632 0.002180 0.002123 0.348610 3 C 0.357991 -0.048632 5.074016 0.366643 0.370101 0.354368 4 H -0.036232 0.002180 0.366643 0.601018 -0.032287 -0.035844 5 H -0.031970 0.002123 0.370101 -0.032287 0.592174 -0.033062 6 C -0.051058 0.348610 0.354368 -0.035844 -0.033062 5.078384 7 H 0.002133 -0.035911 -0.035189 -0.012595 0.004285 0.365971 8 H 0.002009 -0.032912 -0.033680 0.004325 -0.011925 0.368899 9 H 0.000001 0.369617 0.005477 -0.000155 -0.000178 -0.038291 10 H 0.368863 0.000075 -0.038794 -0.003046 -0.003567 0.005434 11 C -0.048134 0.336986 -0.024620 0.001870 0.000272 -0.022693 12 H 0.003533 -0.068028 0.000029 -0.000017 0.000011 0.007097 13 C 0.349800 -0.038324 -0.024689 -0.009361 0.004973 -0.025874 14 H -0.060915 0.004479 0.006365 0.000231 -0.000147 0.000071 15 O -0.000788 -0.048088 0.000326 -0.000136 -0.000018 -0.003178 16 O -0.043368 -0.000034 -0.006208 0.009654 0.000226 0.000643 17 C 0.002412 0.001073 0.001792 0.000143 -0.000009 0.000636 18 H -0.000314 -0.000310 -0.000036 0.000137 -0.000001 0.000125 19 H 0.000688 0.000126 0.000035 -0.000781 -0.000004 -0.000552 20 C -0.060481 0.354796 -0.020424 -0.000117 0.001415 -0.033413 21 H 0.004268 -0.056262 0.000410 0.000016 -0.000013 0.005459 22 C 0.359610 -0.063566 -0.034823 0.005551 -0.003593 -0.018890 23 H -0.055274 0.004491 0.005272 -0.000233 0.000200 0.000399 7 8 9 10 11 12 1 C 0.002133 0.002009 0.000001 0.368863 -0.048134 0.003533 2 C -0.035911 -0.032912 0.369617 0.000075 0.336986 -0.068028 3 C -0.035189 -0.033680 0.005477 -0.038794 -0.024620 0.000029 4 H -0.012595 0.004325 -0.000155 -0.003046 0.001870 -0.000017 5 H 0.004285 -0.011925 -0.000178 -0.003567 0.000272 0.000011 6 C 0.365971 0.368899 -0.038291 0.005434 -0.022693 0.007097 7 H 0.591137 -0.031977 -0.003193 -0.000158 -0.009059 0.000321 8 H -0.031977 0.596544 -0.003511 -0.000180 0.004971 -0.000141 9 H -0.003193 -0.003511 0.620379 0.000015 -0.043909 -0.005189 10 H -0.000158 -0.000180 0.000015 0.625362 0.005493 -0.000210 11 C -0.009059 0.004971 -0.043909 0.005493 4.920870 0.373008 12 H 0.000321 -0.000141 -0.005189 -0.000210 0.373008 0.653382 13 C 0.001817 0.000281 0.005955 -0.044991 0.306478 -0.049163 14 H -0.000021 0.000012 -0.000207 -0.004952 -0.040373 -0.007728 15 O 0.011571 0.000281 0.000488 -0.000060 0.197899 -0.042449 16 O -0.000196 -0.000016 -0.000052 0.000501 -0.025256 0.001686 17 C 0.000018 0.000021 -0.000291 -0.000299 -0.036207 0.004607 18 H 0.000105 0.000000 0.000000 -0.000004 0.000263 0.000516 19 H 0.001107 -0.000012 0.000075 0.000023 0.003933 -0.000402 20 C 0.005594 -0.003256 -0.041425 0.006359 -0.033815 -0.002020 21 H -0.000225 0.000194 -0.003564 -0.000247 -0.000304 0.005458 22 C -0.000125 0.001451 0.006337 -0.041170 -0.019494 0.001436 23 H 0.000016 -0.000013 -0.000246 -0.003561 0.000247 0.000216 13 14 15 16 17 18 1 C 0.349800 -0.060915 -0.000788 -0.043368 0.002412 -0.000314 2 C -0.038324 0.004479 -0.048088 -0.000034 0.001073 -0.000310 3 C -0.024689 0.006365 0.000326 -0.006208 0.001792 -0.000036 4 H -0.009361 0.000231 -0.000136 0.009654 0.000143 0.000137 5 H 0.004973 -0.000147 -0.000018 0.000226 -0.000009 -0.000001 6 C -0.025874 0.000071 -0.003178 0.000643 0.000636 0.000125 7 H 0.001817 -0.000021 0.011571 -0.000196 0.000018 0.000105 8 H 0.000281 0.000012 0.000281 -0.000016 0.000021 0.000000 9 H 0.005955 -0.000207 0.000488 -0.000052 -0.000291 0.000000 10 H -0.044991 -0.004952 -0.000060 0.000501 -0.000299 -0.000004 11 C 0.306478 -0.040373 0.197899 -0.025256 -0.036207 0.000263 12 H -0.049163 -0.007728 -0.042449 0.001686 0.004607 0.000516 13 C 4.943436 0.374063 -0.026608 0.208009 -0.054668 0.005454 14 H 0.374063 0.622159 0.002789 -0.041706 0.004514 -0.000172 15 O -0.026608 0.002789 8.317713 -0.034380 0.198365 0.002639 16 O 0.208009 -0.041706 -0.034380 8.323640 0.197470 -0.085405 17 C -0.054668 0.004514 0.198365 0.197470 4.862395 0.344335 18 H 0.005454 -0.000172 0.002639 -0.085405 0.344335 0.635248 19 H 0.001446 -0.000341 -0.053722 -0.005182 0.327623 -0.076699 20 C -0.022926 0.000969 0.003075 0.000721 -0.000149 0.000011 21 H 0.000142 0.000245 -0.000080 0.000014 0.000000 0.000000 22 C -0.040328 -0.003025 0.000763 0.003084 -0.000154 0.000024 23 H -0.000916 0.004789 0.000013 -0.000092 0.000006 0.000000 19 20 21 22 23 1 C 0.000688 -0.060481 0.004268 0.359610 -0.055274 2 C 0.000126 0.354796 -0.056262 -0.063566 0.004491 3 C 0.000035 -0.020424 0.000410 -0.034823 0.005272 4 H -0.000781 -0.000117 0.000016 0.005551 -0.000233 5 H -0.000004 0.001415 -0.000013 -0.003593 0.000200 6 C -0.000552 -0.033413 0.005459 -0.018890 0.000399 7 H 0.001107 0.005594 -0.000225 -0.000125 0.000016 8 H -0.000012 -0.003256 0.000194 0.001451 -0.000013 9 H 0.000075 -0.041425 -0.003564 0.006337 -0.000246 10 H 0.000023 0.006359 -0.000247 -0.041170 -0.003561 11 C 0.003933 -0.033815 -0.000304 -0.019494 0.000247 12 H -0.000402 -0.002020 0.005458 0.001436 0.000216 13 C 0.001446 -0.022926 0.000142 -0.040328 -0.000916 14 H -0.000341 0.000969 0.000245 -0.003025 0.004789 15 O -0.053722 0.003075 -0.000080 0.000763 0.000013 16 O -0.005182 0.000721 0.000014 0.003084 -0.000092 17 C 0.327623 -0.000149 0.000000 -0.000154 0.000006 18 H -0.076699 0.000011 0.000000 0.000024 0.000000 19 H 0.629612 -0.000008 -0.000001 -0.000020 0.000000 20 C -0.000008 5.165934 0.354008 0.519179 -0.039630 21 H -0.000001 0.354008 0.596066 -0.039386 -0.007356 22 C -0.000020 0.519179 -0.039386 5.168925 0.353954 23 H 0.000000 -0.039630 -0.007356 0.353954 0.598414 Mulliken charges: 1 1 C -0.129052 2 C -0.130368 3 C -0.275731 4 H 0.139037 5 H 0.140994 6 C -0.273243 7 H 0.144575 8 H 0.138635 9 H 0.131866 10 H 0.129114 11 C 0.151573 12 H 0.124045 13 C 0.135993 14 H 0.138901 15 O -0.526417 16 O -0.503751 17 C 0.146368 18 H 0.174084 19 H 0.173054 20 C -0.154396 21 H 0.141156 22 C -0.155740 23 H 0.139302 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000062 2 C 0.001498 3 C 0.004300 6 C 0.009968 11 C 0.275618 13 C 0.274894 15 O -0.526417 16 O -0.503751 17 C 0.493506 20 C -0.013240 22 C -0.016438 Electronic spatial extent (au): = 1344.5311 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6721 Y= -0.6413 Z= -0.3810 Tot= 1.0041 Quadrupole moment (field-independent basis, Debye-Ang): XX= -67.1414 YY= -69.1442 ZZ= -62.3959 XY= 1.6079 XZ= -2.7510 YZ= 0.6464 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9142 YY= -2.9170 ZZ= 3.8313 XY= 1.6079 XZ= -2.7510 YZ= 0.6464 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -47.9208 YYY= -1.3815 ZZZ= -6.8633 XYY= 2.3278 XXY= -1.8750 XXZ= 7.0486 XZZ= -3.5131 YZZ= -0.1578 YYZ= -1.4369 XYZ= -1.4966 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -919.5558 YYYY= -478.6800 ZZZZ= -381.6690 XXXY= 9.0739 XXXZ= -10.8701 YYYX= 5.9628 YYYZ= 1.0204 ZZZX= -2.1649 ZZZY= 1.3666 XXYY= -250.6827 XXZZ= -208.2750 YYZZ= -141.5916 XXYZ= 3.4341 YYXZ= -2.5004 ZZXY= -0.5580 N-N= 6.692111548557D+02 E-N=-2.502777587883D+03 KE= 4.954978710494D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.186076 29.027384 2 O -19.160626 29.031064 3 O -10.301949 15.889461 4 O -10.250747 15.890579 5 O -10.241464 15.890964 6 O -10.203685 15.884798 7 O -10.203430 15.892393 8 O -10.196988 15.890454 9 O -10.194562 15.890333 10 O -10.180684 15.885738 11 O -10.178523 15.886454 12 O -1.064824 2.350033 13 O -0.980207 2.606596 14 O -0.861824 1.386631 15 O -0.761387 1.530507 16 O -0.747282 1.514882 17 O -0.731970 1.461299 18 O -0.664406 1.786971 19 O -0.611373 1.495757 20 O -0.594841 1.393990 21 O -0.588620 1.481280 22 O -0.526657 1.033552 23 O -0.505998 1.300417 24 O -0.489739 1.304392 25 O -0.472454 1.399742 26 O -0.462899 1.336249 27 O -0.437286 1.668911 28 O -0.411730 1.405724 29 O -0.406418 1.263182 30 O -0.396026 1.307870 31 O -0.383396 1.239387 32 O -0.376593 1.285396 33 O -0.371480 1.556609 34 O -0.357262 1.794638 35 O -0.331386 2.026407 36 O -0.318940 1.449309 37 O -0.307292 1.427766 38 O -0.294481 1.394022 39 O -0.268449 2.049621 40 O -0.257117 2.045703 41 O -0.226295 1.392471 42 V -0.074205 1.480533 43 V -0.016826 2.035885 44 V 0.066708 0.987069 45 V 0.085167 2.250558 46 V 0.100937 1.216369 47 V 0.107221 1.232059 48 V 0.123679 1.202348 49 V 0.138591 0.984637 50 V 0.151953 1.221911 51 V 0.159790 1.024602 52 V 0.167771 1.245248 53 V 0.174204 1.334747 54 V 0.191440 1.569733 55 V 0.193468 1.284437 56 V 0.202802 1.459283 57 V 0.211852 1.383247 58 V 0.222763 1.368457 59 V 0.225776 1.772240 60 V 0.227971 1.630746 61 V 0.249391 1.565790 62 V 0.262676 1.774163 63 V 0.272806 1.709278 64 V 0.288138 2.453818 65 V 0.349495 1.852913 66 V 0.369343 2.045834 67 V 0.388790 2.323493 68 V 0.490280 1.896345 69 V 0.501020 1.757552 70 V 0.528449 1.764138 71 V 0.538492 2.174534 72 V 0.546479 1.938900 73 V 0.556824 2.168123 74 V 0.568497 1.976041 75 V 0.573039 2.196550 76 V 0.585518 2.395264 77 V 0.606027 2.076206 78 V 0.618545 2.453890 79 V 0.636745 2.527543 80 V 0.643003 2.271129 81 V 0.656046 2.633419 82 V 0.677898 2.525764 83 V 0.689373 2.401357 84 V 0.691327 2.420052 85 V 0.708078 2.435933 86 V 0.742746 2.325127 87 V 0.753176 2.173947 88 V 0.766213 2.226023 89 V 0.775916 2.424376 90 V 0.813513 2.462007 91 V 0.818106 2.581943 92 V 0.823081 2.408267 93 V 0.836283 2.505433 94 V 0.847847 2.597257 95 V 0.851328 2.567736 96 V 0.858097 2.590794 97 V 0.875031 2.638605 98 V 0.890605 2.408840 99 V 0.908657 2.546817 100 V 0.921831 2.828926 101 V 0.927562 2.594446 102 V 0.941001 2.616377 103 V 0.955588 2.548058 104 V 0.964344 2.613348 105 V 0.982009 2.570494 106 V 0.994892 2.562972 107 V 1.011131 2.448748 108 V 1.042652 2.660483 109 V 1.111158 2.922082 110 V 1.133284 2.321537 111 V 1.164356 2.760648 112 V 1.199500 2.983290 113 V 1.212722 2.757656 114 V 1.246184 2.401235 115 V 1.285019 2.482713 116 V 1.316432 2.553262 117 V 1.325396 3.158325 118 V 1.391195 2.761573 119 V 1.412004 2.722195 120 V 1.511109 2.597036 121 V 1.541264 2.808819 122 V 1.566229 2.800467 123 V 1.598054 2.903425 124 V 1.612874 2.834822 125 V 1.639753 2.792303 126 V 1.653445 2.926244 127 V 1.664449 2.875752 128 V 1.688349 2.952860 129 V 1.726098 3.054071 130 V 1.741109 2.980008 131 V 1.750694 2.989408 132 V 1.787139 3.072505 133 V 1.806655 3.089206 134 V 1.827078 3.113115 135 V 1.850368 3.331550 136 V 1.867847 3.238376 137 V 1.901066 3.561075 138 V 1.916537 3.272289 139 V 1.931347 3.273905 140 V 1.947974 3.406170 141 V 1.960945 3.399506 142 V 1.970720 3.287335 143 V 1.999484 3.386497 144 V 2.020669 3.455210 145 V 2.054338 3.504826 146 V 2.059560 3.448844 147 V 2.086499 3.621455 148 V 2.135527 3.503554 149 V 2.137934 3.548434 150 V 2.170298 3.601852 151 V 2.188566 3.741553 152 V 2.224291 3.615646 153 V 2.267250 3.621100 154 V 2.278717 3.753845 155 V 2.287000 3.680258 156 V 2.353468 3.737218 157 V 2.361838 3.885388 158 V 2.402267 3.732259 159 V 2.412167 3.846431 160 V 2.430326 3.910059 161 V 2.442460 3.889116 162 V 2.458577 3.939723 163 V 2.480147 3.920031 164 V 2.507402 3.901607 165 V 2.549023 3.973505 166 V 2.555781 4.191549 167 V 2.631057 4.335446 168 V 2.681230 4.262796 169 V 2.700806 4.200328 170 V 2.723125 4.206154 171 V 2.725564 4.247863 172 V 2.754827 4.322028 173 V 2.758512 4.314409 174 V 2.847539 4.447758 175 V 2.873321 4.501118 176 V 2.886506 4.455883 177 V 2.946594 4.637349 178 V 3.165643 5.082688 179 V 3.880854 10.572216 180 V 4.132708 10.566360 181 V 4.147446 10.206196 182 V 4.215613 10.067739 183 V 4.246790 10.342862 184 V 4.361185 10.561328 185 V 4.439039 10.615062 186 V 4.551442 10.498404 187 V 4.572302 10.690158 188 V 4.752298 11.188162 189 V 5.028197 11.947806 Total kinetic energy from orbitals= 4.954978710494D+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 -0.012650882 -0.040264239 -0.031069915 2 6 -0.036175895 0.018053520 -0.032418839 3 6 0.018063721 -0.013810410 -0.021890718 4 1 -0.014827293 -0.004184921 0.001241587 5 1 0.008337470 0.006521436 0.011510421 6 6 0.000416914 0.023663085 -0.022529809 7 1 -0.012676891 -0.009086771 0.002035079 8 1 0.010300154 0.001884418 0.011285015 9 1 0.009401602 -0.011260230 0.001082488 10 1 -0.002697112 0.014055409 0.001154772 11 6 0.001379860 0.023475786 0.026858648 12 1 0.004447659 -0.003583790 -0.010179494 13 6 -0.002104227 -0.021192093 0.009411405 14 1 0.006508234 0.004886443 -0.012435175 15 8 0.051847570 -0.041960012 0.015999789 16 8 -0.035299148 0.024683324 -0.029526734 17 6 -0.041752603 -0.019486282 0.025378981 18 1 0.029879613 0.054336038 0.041128865 19 1 -0.002883605 -0.015836502 -0.041207301 20 6 0.090898727 -0.087581868 0.025621339 21 1 -0.036705976 -0.000475934 0.001523142 22 6 -0.010000153 0.125126742 0.025580920 23 1 -0.023707739 -0.027963150 0.001445533 ------------------------------------------------------------------- Cartesian Forces: Max 0.125126742 RMS 0.030562300 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.080491562 RMS 0.014234446 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 --- 0.00490 0.00721 0.00801 0.00854 0.02083 Eigenvalues --- 0.02216 0.02976 0.03110 0.03362 0.03670 Eigenvalues --- 0.04432 0.04595 0.04662 0.04862 0.04998 Eigenvalues --- 0.05133 0.05236 0.05363 0.05875 0.06407 Eigenvalues --- 0.06942 0.07206 0.07667 0.07900 0.07900 Eigenvalues --- 0.08176 0.08272 0.08510 0.09022 0.09427 Eigenvalues --- 0.09824 0.10430 0.10755 0.11254 0.12624 Eigenvalues --- 0.16822 0.17502 0.19102 0.20500 0.24707 Eigenvalues --- 0.26024 0.26157 0.27509 0.28039 0.29222 Eigenvalues --- 0.29774 0.29835 0.29925 0.31461 0.31462 Eigenvalues --- 0.31582 0.31582 0.31582 0.31582 0.31582 Eigenvalues --- 0.31583 0.34768 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.39162 0.40504 RFO step: Lambda=-1.21237685D-01 EMin= 4.90272461D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.567 Iteration 1 RMS(Cart)= 0.04188152 RMS(Int)= 0.00314718 Iteration 2 RMS(Cart)= 0.00296845 RMS(Int)= 0.00113567 Iteration 3 RMS(Cart)= 0.00002515 RMS(Int)= 0.00113544 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00113544 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88417 0.00753 0.00000 0.01107 0.01098 2.89515 R2 2.11840 -0.01387 0.00000 -0.01803 -0.01803 2.10037 R3 2.88414 0.01312 0.00000 0.02030 0.02015 2.90429 R4 2.88416 0.00117 0.00000 -0.00161 -0.00149 2.88268 R5 2.88416 0.00706 0.00000 0.01132 0.01128 2.89544 R6 2.11842 -0.01419 0.00000 -0.01845 -0.01845 2.09996 R7 2.88415 0.01497 0.00000 0.02213 0.02213 2.90628 R8 2.88416 0.00255 0.00000 -0.00046 -0.00029 2.88387 R9 2.11616 -0.01509 0.00000 -0.01956 -0.01956 2.09659 R10 2.11615 -0.01531 0.00000 -0.01985 -0.01985 2.09629 R11 2.87795 0.00807 0.00000 0.01472 0.01453 2.89248 R12 2.11614 -0.01546 0.00000 -0.02004 -0.02004 2.09610 R13 2.11615 -0.01514 0.00000 -0.01963 -0.01963 2.09652 R14 2.11615 -0.01158 0.00000 -0.01501 -0.01501 2.10114 R15 2.87796 -0.00416 0.00000 0.00498 0.00526 2.88321 R16 2.70231 -0.00967 0.00000 -0.00903 -0.00881 2.69350 R17 2.11615 -0.01400 0.00000 -0.01816 -0.01816 2.09799 R18 2.70231 -0.00601 0.00000 -0.00544 -0.00534 2.69697 R19 3.24087 -0.04629 0.00000 -0.09361 -0.09397 3.14690 R20 2.76743 0.00070 0.00000 -0.00212 -0.00254 2.76489 R21 2.02201 0.02681 0.00000 0.03078 0.03078 2.05279 R22 2.02201 0.01930 0.00000 0.02216 0.02216 2.04417 R23 2.02201 0.01681 0.00000 0.01930 0.01930 2.04131 R24 2.87795 -0.08049 0.00000 -0.11844 -0.11802 2.75993 R25 2.02201 0.01682 0.00000 0.01931 0.01931 2.04132 A1 1.91767 -0.00789 0.00000 -0.01168 -0.01188 1.90579 A2 1.90352 0.01083 0.00000 0.01025 0.01035 1.91388 A3 1.90352 0.00300 0.00000 0.01045 0.01056 1.91408 A4 1.91767 0.00099 0.00000 0.00584 0.00598 1.92365 A5 1.91765 0.01016 0.00000 0.01800 0.01803 1.93568 A6 1.90361 -0.01714 0.00000 -0.03303 -0.03309 1.87052 A7 1.91768 -0.00785 0.00000 -0.01216 -0.01232 1.90536 A8 1.90358 0.01311 0.00000 0.01384 0.01397 1.91756 A9 1.90353 0.00188 0.00000 0.00870 0.00880 1.91233 A10 1.91763 -0.00053 0.00000 0.00269 0.00276 1.92040 A11 1.91767 0.01036 0.00000 0.01797 0.01796 1.93563 A12 1.90355 -0.01699 0.00000 -0.03117 -0.03114 1.87241 A13 1.91064 0.00148 0.00000 0.00220 0.00223 1.91287 A14 1.91071 -0.00007 0.00000 -0.00356 -0.00355 1.90716 A15 1.91766 -0.00513 0.00000 -0.00571 -0.00577 1.91189 A16 1.87568 -0.00223 0.00000 -0.00482 -0.00483 1.87085 A17 1.92430 0.00590 0.00000 0.01097 0.01105 1.93535 A18 1.92435 0.00013 0.00000 0.00092 0.00085 1.92520 A19 1.91767 -0.00540 0.00000 -0.00515 -0.00516 1.91250 A20 1.91071 0.00059 0.00000 0.00044 0.00045 1.91116 A21 1.91063 0.00089 0.00000 -0.00242 -0.00243 1.90820 A22 1.92436 0.00679 0.00000 0.01181 0.01188 1.93624 A23 1.92431 -0.00076 0.00000 -0.00073 -0.00081 1.92350 A24 1.87566 -0.00201 0.00000 -0.00395 -0.00396 1.87169 A25 1.91069 -0.00208 0.00000 -0.00246 -0.00232 1.90838 A26 1.91766 -0.00669 0.00000 -0.01048 -0.01069 1.90697 A27 1.91065 0.00609 0.00000 0.00468 0.00505 1.91570 A28 1.92436 0.00444 0.00000 0.00782 0.00777 1.93213 A29 1.87565 0.00439 0.00000 0.01308 0.01263 1.88827 A30 1.92434 -0.00584 0.00000 -0.01209 -0.01202 1.91231 A31 1.91767 -0.00102 0.00000 0.00070 0.00071 1.91838 A32 1.91069 -0.00181 0.00000 -0.00077 -0.00073 1.90996 A33 1.91068 0.01838 0.00000 0.03379 0.03336 1.94405 A34 1.92433 0.00229 0.00000 0.00460 0.00442 1.92875 A35 1.92436 -0.01502 0.00000 -0.02965 -0.02941 1.89495 A36 1.87561 -0.00262 0.00000 -0.00840 -0.00832 1.86728 A37 1.81719 0.02012 0.00000 0.03416 0.03341 1.85060 A38 1.93965 0.01460 0.00000 0.02320 0.02202 1.96167 A39 1.81822 -0.01355 0.00000 -0.01474 -0.01379 1.80443 A40 2.49294 -0.04546 0.00000 -0.11694 -0.11943 2.37351 A41 1.57150 0.01990 0.00000 0.02918 0.02638 1.59789 A42 1.41101 0.04848 0.00000 0.12894 0.13732 1.54833 A43 2.45482 -0.04234 0.00000 -0.11301 -0.11279 2.34203 A44 1.91063 0.00099 0.00000 0.00669 0.00931 1.91995 A45 1.90954 0.01702 0.00000 0.05637 0.05511 1.96465 A46 1.91766 0.01274 0.00000 0.02183 0.02170 1.93936 A47 1.90821 -0.00165 0.00000 0.01065 0.00823 1.91644 A48 1.91767 0.01075 0.00000 0.01947 0.01936 1.93703 A49 1.90975 0.01797 0.00000 0.05722 0.05608 1.96582 A50 1.90800 -0.00150 0.00000 0.00997 0.00763 1.91563 D1 -1.02655 0.00204 0.00000 0.00492 0.00486 -1.02169 D2 1.02534 0.00017 0.00000 -0.00171 -0.00176 1.02358 D3 3.14104 -0.00296 0.00000 -0.00645 -0.00656 3.13448 D4 1.07640 0.00516 0.00000 0.01130 0.01129 1.08769 D5 3.12829 0.00329 0.00000 0.00468 0.00466 3.13296 D6 -1.03920 0.00016 0.00000 -0.00006 -0.00014 -1.03934 D7 -3.12947 -0.00746 0.00000 -0.01652 -0.01653 3.13719 D8 -1.07758 -0.00933 0.00000 -0.02314 -0.02315 -1.10073 D9 1.03812 -0.01246 0.00000 -0.02788 -0.02795 1.01017 D10 1.03819 0.00163 0.00000 0.00210 0.00215 1.04034 D11 -3.12932 0.00267 0.00000 0.00773 0.00761 -3.12171 D12 -1.07751 0.00916 0.00000 0.01682 0.01688 -1.06063 D13 3.14114 -0.00070 0.00000 -0.00228 -0.00227 3.13888 D14 -1.02637 0.00034 0.00000 0.00336 0.00319 -1.02318 D15 1.02544 0.00683 0.00000 0.01245 0.01246 1.03790 D16 -1.03907 0.00170 0.00000 0.00283 0.00285 -1.03622 D17 1.07660 0.00274 0.00000 0.00846 0.00831 1.08491 D18 3.12841 0.00923 0.00000 0.01755 0.01758 -3.13719 D19 -1.03920 0.00246 0.00000 0.01176 0.01220 -1.02701 D20 -3.13414 -0.01349 0.00000 -0.04804 -0.04863 3.10042 D21 3.14105 0.00403 0.00000 0.00855 0.00883 -3.13331 D22 1.04611 -0.01191 0.00000 -0.05125 -0.05199 0.99412 D23 1.03806 0.00726 0.00000 0.01090 0.01136 1.04942 D24 -1.05688 -0.00868 0.00000 -0.04890 -0.04946 -1.10634 D25 3.14103 0.00387 0.00000 0.00807 0.00819 -3.13397 D26 1.02531 -0.00149 0.00000 -0.00358 -0.00353 1.02178 D27 -1.02654 0.00008 0.00000 0.00236 0.00241 -1.02413 D28 1.03808 0.00118 0.00000 0.00360 0.00376 1.04184 D29 -1.07764 -0.00418 0.00000 -0.00804 -0.00796 -1.08559 D30 -3.12949 -0.00262 0.00000 -0.00210 -0.00201 -3.13151 D31 -1.03920 0.01295 0.00000 0.02809 0.02811 -1.01109 D32 3.12827 0.00758 0.00000 0.01645 0.01640 -3.13852 D33 1.07641 0.00915 0.00000 0.02239 0.02234 1.09875 D34 3.12840 -0.00105 0.00000 -0.00371 -0.00374 3.12466 D35 -1.03909 -0.00112 0.00000 -0.00223 -0.00233 -1.04142 D36 1.07656 -0.00870 0.00000 -0.02084 -0.02067 1.05588 D37 1.02542 0.00075 0.00000 0.00094 0.00096 1.02638 D38 3.14112 0.00069 0.00000 0.00243 0.00237 -3.13970 D39 -1.02642 -0.00690 0.00000 -0.01618 -0.01597 -1.04240 D40 -1.07751 -0.00106 0.00000 -0.00335 -0.00341 -1.08093 D41 1.03819 -0.00113 0.00000 -0.00187 -0.00200 1.03618 D42 -3.12936 -0.00871 0.00000 -0.02048 -0.02035 3.13348 D43 3.13317 0.01432 0.00000 0.04936 0.05000 -3.10001 D44 1.03811 -0.00207 0.00000 -0.01219 -0.01265 1.02546 D45 -1.04705 0.01221 0.00000 0.05089 0.05162 -0.99542 D46 3.14108 -0.00418 0.00000 -0.01067 -0.01103 3.13005 D47 1.05587 0.00733 0.00000 0.04580 0.04635 1.10222 D48 -1.03919 -0.00906 0.00000 -0.01575 -0.01631 -1.05550 D49 0.00090 0.00059 0.00000 0.00104 0.00104 0.00195 D50 2.10841 0.00220 0.00000 0.00584 0.00587 2.11428 D51 -2.10647 0.00346 0.00000 0.00784 0.00788 -2.09860 D52 -2.10647 -0.00172 0.00000 -0.00504 -0.00507 -2.11154 D53 0.00104 -0.00012 0.00000 -0.00024 -0.00024 0.00080 D54 2.06934 0.00114 0.00000 0.00176 0.00177 2.07110 D55 2.10839 -0.00272 0.00000 -0.00648 -0.00652 2.10187 D56 -2.06728 -0.00112 0.00000 -0.00168 -0.00169 -2.06897 D57 0.00102 0.00014 0.00000 0.00032 0.00031 0.00133 D58 0.00078 -0.00097 0.00000 -0.00062 -0.00063 0.00015 D59 -2.10668 0.00047 0.00000 -0.00305 -0.00302 -2.10970 D60 2.10825 0.01160 0.00000 0.02285 0.02233 2.13058 D61 2.10826 -0.00503 0.00000 -0.00543 -0.00547 2.10279 D62 0.00080 -0.00359 0.00000 -0.00786 -0.00786 -0.00706 D63 -2.06745 0.00754 0.00000 0.01805 0.01749 -2.04996 D64 -2.10662 -0.00049 0.00000 0.00805 0.00740 -2.09922 D65 2.06910 0.00095 0.00000 0.00562 0.00501 2.07411 D66 0.00085 0.01208 0.00000 0.03153 0.03036 0.03121 D67 -2.08830 -0.00446 0.00000 -0.01647 -0.01638 -2.10467 D68 2.12120 -0.00787 0.00000 -0.02366 -0.02384 2.09736 D69 0.02330 -0.01255 0.00000 -0.03413 -0.03393 -0.01063 D70 2.08184 -0.00375 0.00000 -0.00722 -0.00791 2.07393 D71 -0.02981 -0.00477 0.00000 -0.01100 -0.01097 -0.04078 D72 -2.12767 0.00274 0.00000 0.00571 0.00501 -2.12266 D73 -0.03950 0.00996 0.00000 0.02763 0.02716 -0.01234 D74 -1.67191 -0.03859 0.00000 -0.13129 -0.12601 -1.79792 D75 2.45487 -0.03215 0.00000 -0.08762 -0.08800 2.36688 D76 0.04159 -0.00289 0.00000 -0.00934 -0.00888 0.03271 D77 2.52618 -0.04081 0.00000 -0.10473 -0.09823 2.42795 D78 -1.84359 0.00959 0.00000 0.03569 0.03194 -1.81165 D79 0.00091 -0.00027 0.00000 -0.00013 -0.00012 0.00079 D80 2.09692 0.02747 0.00000 0.08831 0.08814 2.18506 D81 -2.09496 -0.02798 0.00000 -0.08940 -0.08925 -2.18421 D82 0.00104 -0.00023 0.00000 -0.00096 -0.00099 0.00006 Item Value Threshold Converged? Maximum Force 0.080492 0.000450 NO RMS Force 0.014234 0.000300 NO Maximum Displacement 0.315850 0.001800 NO RMS Displacement 0.042055 0.001200 NO Predicted change in Energy=-5.916580D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.903880 2.737534 2.175718 2 6 0 -2.972391 5.059988 2.198441 3 6 0 -1.698472 3.409623 0.814368 4 1 0 -0.613514 3.476643 0.592335 5 1 0 -2.156891 2.781640 0.023128 6 6 0 -2.339674 4.799417 0.827525 7 1 0 -1.587166 5.585204 0.611618 8 1 0 -3.121308 4.868300 0.043215 9 1 0 -3.442481 6.066913 2.197912 10 1 0 -1.442746 1.726405 2.157340 11 6 0 -1.896108 4.981679 3.294223 12 1 0 -2.361098 5.189292 4.282628 13 6 0 -1.260965 3.594533 3.277637 14 1 0 -1.393995 3.094043 4.259666 15 8 0 -0.894784 5.968054 3.057572 16 8 0 0.143603 3.740150 3.070727 17 6 0 0.537858 5.136856 2.885033 18 1 0 1.410490 4.947203 3.503552 19 1 0 0.815222 5.734323 2.026991 20 6 0 -4.004932 3.977185 2.498967 21 1 0 -4.511909 4.137373 3.439274 22 6 0 -3.394998 2.650220 2.485439 23 1 0 -3.596793 2.146049 3.419228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.556565 0.000000 3 C 1.532048 2.502446 0.000000 4 H 2.172193 3.263566 1.109470 0.000000 5 H 2.167856 3.253905 1.109311 1.785788 0.000000 6 C 2.501779 1.532201 1.530634 2.187390 2.179882 7 H 3.264343 2.170877 2.187840 2.322585 2.920766 8 H 3.251132 2.168852 2.178732 2.920149 2.298837 9 H 3.667771 1.111253 3.466547 4.158176 4.144326 10 H 1.111470 3.668008 2.168455 2.490019 2.485636 11 C 2.507448 1.537939 2.942805 3.348191 3.950726 12 H 3.264849 2.175830 3.954128 4.427808 4.897125 13 C 1.536883 2.498239 2.508645 2.764767 3.472075 14 H 2.174838 3.256520 3.473093 3.768932 4.316000 15 O 3.497456 2.424694 3.496205 3.516196 4.577553 16 O 2.449176 3.494607 2.931492 2.604820 3.936860 17 C 3.495991 3.577592 3.503164 3.055884 4.582489 18 H 4.198908 4.574460 4.388794 3.838532 5.434080 19 H 4.049244 3.850991 3.632264 3.032597 4.644056 20 C 2.460822 1.526079 2.912003 3.922691 3.312757 21 H 3.218375 2.181971 3.916015 4.872279 4.365108 22 C 1.525446 2.463320 2.499475 3.464603 2.759195 23 H 2.182230 3.220441 3.462014 4.319925 3.743099 6 7 8 9 10 6 C 0.000000 7 H 1.109209 0.000000 8 H 1.109431 1.786232 0.000000 9 H 2.168107 2.488084 2.486472 0.000000 10 H 3.466452 4.159380 4.142294 4.779183 0.000000 11 C 2.512881 2.766958 3.476064 2.184239 3.477764 12 H 3.477097 3.772536 4.318979 2.507120 4.165550 13 C 2.935712 3.343177 3.942694 3.469507 2.185866 14 H 3.947429 4.421702 4.889790 4.157533 2.508502 15 O 2.902849 2.570731 3.905536 2.690641 4.370614 16 O 3.510081 3.528031 4.593277 4.362984 2.721386 17 C 3.553504 3.144067 4.640856 4.144905 4.010424 18 H 4.609414 4.213819 5.702399 5.148765 4.508523 19 H 3.502304 2.792308 4.492397 4.274092 4.602045 20 C 2.498573 3.463149 2.757824 2.184936 3.427466 21 H 3.460944 4.318097 3.741822 2.531359 4.108027 22 C 2.912290 3.923466 3.310474 3.429098 2.184576 23 H 3.916329 4.873300 4.362820 4.109574 2.531478 11 12 13 14 15 11 C 0.000000 12 H 1.111874 0.000000 13 C 1.525731 2.182558 0.000000 14 H 2.178845 2.307788 1.110211 0.000000 15 O 1.425339 2.063325 2.411663 3.155025 0.000000 16 O 2.398284 3.137236 1.427175 2.048228 2.458043 17 C 2.472995 3.218690 2.401804 3.129658 1.665269 18 H 3.313397 3.858814 3.002903 3.445439 2.560337 19 H 3.086043 3.933696 3.233167 4.103237 2.010186 20 C 2.467504 2.711613 2.877865 3.270626 3.734785 21 H 2.752508 2.538458 3.299914 3.388652 4.071938 22 C 2.887300 3.278068 2.464427 2.710880 4.193618 23 H 3.308889 3.396135 2.752135 2.541131 4.694611 16 17 18 19 20 16 O 0.000000 17 C 1.463116 0.000000 18 H 1.802587 1.086288 0.000000 19 H 2.348869 1.081727 1.775989 0.000000 20 C 4.194453 4.704341 5.592578 5.152104 0.000000 21 H 4.686939 5.177479 5.977856 5.737866 1.080214 22 C 3.748627 4.670159 5.422675 5.239067 1.460493 23 H 4.080830 5.130851 5.738158 5.854905 2.089622 21 22 23 21 H 0.000000 22 C 2.090195 0.000000 23 H 2.191623 1.080218 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.773571 -1.291349 0.050675 2 6 0 0.848755 1.263012 -0.024247 3 6 0 0.707870 -0.734559 1.476451 4 1 0 -0.220163 -1.087613 1.971458 5 1 0 1.562791 -1.128760 2.063210 6 6 0 0.754566 0.794704 1.431588 7 1 0 -0.148391 1.232877 1.903835 8 1 0 1.634326 1.167954 1.995100 9 1 0 0.890212 2.373227 -0.048464 10 1 0 0.746737 -2.401783 0.090432 11 6 0 -0.373088 0.764144 -0.813859 12 1 0 -0.304730 1.123402 -1.863871 13 6 0 -0.414470 -0.760305 -0.766981 14 1 0 -0.374666 -1.182241 -1.793117 15 8 0 -1.566168 1.291955 -0.239778 16 8 0 -1.659598 -1.163960 -0.198171 17 6 0 -2.480818 -0.024444 0.211475 18 1 0 -3.351499 -0.542282 -0.180676 19 1 0 -2.718402 0.430051 1.163904 20 6 0 2.088296 0.657487 -0.676777 21 1 0 2.224609 0.989675 -1.695566 22 6 0 2.045996 -0.801754 -0.633591 23 1 0 2.161229 -1.200081 -1.631052 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9540381 1.1614537 1.0565853 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 669.4855484407 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.13D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 2\exo_Initial product_631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999954 0.006389 -0.005812 -0.004271 Ang= 1.10 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.453654069 A.U. after 13 cycles NFock= 13 Conv=0.69D-08 -V/T= 2.0099 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 -0.008973364 -0.031435605 -0.024540049 2 6 -0.030022113 0.014683896 -0.024713962 3 6 0.011041895 -0.008707332 -0.013436111 4 1 -0.008818200 -0.002314164 0.001536953 5 1 0.005416975 0.003361122 0.007008902 6 6 0.000250337 0.014757089 -0.013463715 7 1 -0.007473909 -0.005541951 0.001776258 8 1 0.006014723 0.001743321 0.007074370 9 1 0.005995559 -0.007050075 0.002023333 10 1 -0.001299164 0.009075756 0.002387146 11 6 -0.000899838 0.017790836 0.015512860 12 1 0.003246469 -0.002036367 -0.006583699 13 6 0.002028107 -0.012611013 0.005236597 14 1 0.004111469 0.002368062 -0.007902436 15 8 0.053516316 -0.033245908 0.015112204 16 8 -0.010133269 0.026287443 -0.027362062 17 6 -0.051380518 -0.018126416 0.020345256 18 1 0.004972133 0.043208895 0.025412479 19 1 0.001477052 -0.021540224 -0.026710371 20 6 0.071976017 -0.067137321 0.026837237 21 1 -0.029726117 0.003125935 -0.006506229 22 6 -0.004477171 0.097773495 0.027697221 23 1 -0.016843388 -0.024429473 -0.006742182 ------------------------------------------------------------------- Cartesian Forces: Max 0.097773495 RMS 0.024393421 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.056509201 RMS 0.010820202 Search for a local minimum. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -6.07D-02 DEPred=-5.92D-02 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 4.10D-01 DXNew= 5.0454D-01 1.2286D+00 Trust test= 1.03D+00 RLast= 4.10D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.607 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.07541420 RMS(Int)= 0.01474030 Iteration 2 RMS(Cart)= 0.01678607 RMS(Int)= 0.00538141 Iteration 3 RMS(Cart)= 0.00082790 RMS(Int)= 0.00532764 Iteration 4 RMS(Cart)= 0.00001048 RMS(Int)= 0.00532764 Iteration 5 RMS(Cart)= 0.00000020 RMS(Int)= 0.00532764 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89515 0.00354 0.02197 0.00000 0.02140 2.91655 R2 2.10037 -0.00883 -0.03606 0.00000 -0.03606 2.06432 R3 2.90429 0.00653 0.04030 0.00000 0.03934 2.94363 R4 2.88268 0.00042 -0.00297 0.00000 -0.00200 2.88068 R5 2.89544 0.00363 0.02256 0.00000 0.02222 2.91766 R6 2.09996 -0.00893 -0.03691 0.00000 -0.03691 2.06305 R7 2.90628 0.00893 0.04426 0.00000 0.04430 2.95058 R8 2.88387 0.00071 -0.00057 0.00000 0.00069 2.88456 R9 2.09659 -0.00907 -0.03912 0.00000 -0.03912 2.05747 R10 2.09629 -0.00914 -0.03971 0.00000 -0.03971 2.05659 R11 2.89248 0.00507 0.02906 0.00000 0.02766 2.92013 R12 2.09610 -0.00934 -0.04008 0.00000 -0.04008 2.05602 R13 2.09652 -0.00913 -0.03927 0.00000 -0.03927 2.05726 R14 2.10114 -0.00759 -0.03002 0.00000 -0.03002 2.07112 R15 2.88321 -0.00033 0.01051 0.00000 0.00977 2.89299 R16 2.69350 -0.00818 -0.01762 0.00000 -0.01690 2.67660 R17 2.09799 -0.00855 -0.03632 0.00000 -0.03632 2.06168 R18 2.69697 -0.00588 -0.01068 0.00000 -0.01087 2.68610 R19 3.14690 -0.04894 -0.18794 0.00000 -0.18828 2.95862 R20 2.76489 -0.01579 -0.00508 0.00000 -0.00595 2.75894 R21 2.05279 0.01092 0.06156 0.00000 0.06156 2.11435 R22 2.04417 0.00967 0.04432 0.00000 0.04432 2.08849 R23 2.04131 0.00875 0.03860 0.00000 0.03860 2.07991 R24 2.75993 -0.05651 -0.23605 0.00000 -0.23322 2.52671 R25 2.04132 0.00872 0.03862 0.00000 0.03862 2.07994 A1 1.90579 -0.00521 -0.02376 0.00000 -0.02507 1.88073 A2 1.91388 0.00659 0.02071 0.00000 0.02133 1.93521 A3 1.91408 0.00216 0.02112 0.00000 0.02202 1.93610 A4 1.92365 0.00129 0.01196 0.00000 0.01294 1.93659 A5 1.93568 0.00772 0.03605 0.00000 0.03616 1.97183 A6 1.87052 -0.01246 -0.06618 0.00000 -0.06664 1.80388 A7 1.90536 -0.00533 -0.02465 0.00000 -0.02571 1.87965 A8 1.91756 0.00763 0.02795 0.00000 0.02870 1.94626 A9 1.91233 0.00160 0.01760 0.00000 0.01835 1.93068 A10 1.92040 0.00054 0.00552 0.00000 0.00606 1.92645 A11 1.93563 0.00777 0.03593 0.00000 0.03580 1.97143 A12 1.87241 -0.01210 -0.06228 0.00000 -0.06213 1.81028 A13 1.91287 0.00051 0.00445 0.00000 0.00464 1.91750 A14 1.90716 -0.00015 -0.00711 0.00000 -0.00704 1.90012 A15 1.91189 -0.00320 -0.01154 0.00000 -0.01200 1.89989 A16 1.87085 -0.00126 -0.00967 0.00000 -0.00979 1.86106 A17 1.93535 0.00451 0.02209 0.00000 0.02244 1.95779 A18 1.92520 -0.00038 0.00170 0.00000 0.00143 1.92663 A19 1.91250 -0.00280 -0.01033 0.00000 -0.01055 1.90195 A20 1.91116 0.00006 0.00090 0.00000 0.00097 1.91213 A21 1.90820 -0.00001 -0.00486 0.00000 -0.00488 1.90332 A22 1.93624 0.00462 0.02376 0.00000 0.02409 1.96033 A23 1.92350 -0.00079 -0.00163 0.00000 -0.00197 1.92153 A24 1.87169 -0.00107 -0.00792 0.00000 -0.00799 1.86371 A25 1.90838 -0.00137 -0.00464 0.00000 -0.00387 1.90451 A26 1.90697 -0.00452 -0.02138 0.00000 -0.02239 1.88457 A27 1.91570 0.00465 0.01010 0.00000 0.01263 1.92833 A28 1.93213 0.00330 0.01554 0.00000 0.01511 1.94724 A29 1.88827 0.00390 0.02525 0.00000 0.02268 1.91095 A30 1.91231 -0.00582 -0.02405 0.00000 -0.02406 1.88825 A31 1.91838 -0.00050 0.00141 0.00000 0.00175 1.92012 A32 1.90996 -0.00104 -0.00145 0.00000 -0.00131 1.90865 A33 1.94405 0.01273 0.06673 0.00000 0.06447 2.00852 A34 1.92875 0.00099 0.00884 0.00000 0.00772 1.93647 A35 1.89495 -0.01022 -0.05882 0.00000 -0.05786 1.83709 A36 1.86728 -0.00198 -0.01664 0.00000 -0.01595 1.85133 A37 1.85060 0.00930 0.06682 0.00000 0.06502 1.91562 A38 1.96167 0.00305 0.04405 0.00000 0.04021 2.00188 A39 1.80443 0.00348 -0.02759 0.00000 -0.02650 1.77793 A40 2.37351 -0.04055 -0.23885 0.00000 -0.24822 2.12529 A41 1.59789 0.01383 0.05277 0.00000 0.04161 1.63950 A42 1.54833 0.03266 0.27463 0.00000 0.30902 1.85735 A43 2.34203 -0.03571 -0.22558 0.00000 -0.22173 2.12030 A44 1.91995 0.00478 0.01863 0.00000 0.03039 1.95034 A45 1.96465 0.01090 0.11022 0.00000 0.10235 2.06700 A46 1.93936 0.00903 0.04341 0.00000 0.04237 1.98173 A47 1.91644 0.00100 0.01646 0.00000 0.00187 1.91830 A48 1.93703 0.00852 0.03872 0.00000 0.03776 1.97479 A49 1.96582 0.01130 0.11215 0.00000 0.10497 2.07079 A50 1.91563 0.00082 0.01526 0.00000 0.00116 1.91678 D1 -1.02169 0.00127 0.00973 0.00000 0.00942 -1.01226 D2 1.02358 -0.00005 -0.00352 0.00000 -0.00379 1.01979 D3 3.13448 -0.00259 -0.01313 0.00000 -0.01364 3.12084 D4 1.08769 0.00368 0.02257 0.00000 0.02255 1.11024 D5 3.13296 0.00236 0.00933 0.00000 0.00934 -3.14089 D6 -1.03934 -0.00019 -0.00028 0.00000 -0.00051 -1.03985 D7 3.13719 -0.00631 -0.03305 0.00000 -0.03308 3.10411 D8 -1.10073 -0.00763 -0.04630 0.00000 -0.04629 -1.14702 D9 1.01017 -0.01017 -0.05591 0.00000 -0.05614 0.95403 D10 1.04034 0.00125 0.00430 0.00000 0.00463 1.04497 D11 -3.12171 0.00149 0.01521 0.00000 0.01448 -3.10723 D12 -1.06063 0.00614 0.03375 0.00000 0.03449 -1.02614 D13 3.13888 -0.00021 -0.00453 0.00000 -0.00452 3.13436 D14 -1.02318 0.00003 0.00638 0.00000 0.00534 -1.01784 D15 1.03790 0.00468 0.02492 0.00000 0.02535 1.06325 D16 -1.03622 0.00226 0.00570 0.00000 0.00572 -1.03050 D17 1.08491 0.00250 0.01661 0.00000 0.01557 1.10049 D18 -3.13719 0.00715 0.03515 0.00000 0.03558 -3.10161 D19 -1.02701 0.00320 0.02439 0.00000 0.02700 -1.00000 D20 3.10042 -0.01262 -0.09725 0.00000 -0.10064 2.99978 D21 -3.13331 0.00333 0.01766 0.00000 0.01934 -3.11397 D22 0.99412 -0.01249 -0.10399 0.00000 -0.10830 0.88581 D23 1.04942 0.00505 0.02273 0.00000 0.02542 1.07485 D24 -1.10634 -0.01077 -0.09892 0.00000 -0.10222 -1.20855 D25 -3.13397 0.00294 0.01637 0.00000 0.01691 -3.11706 D26 1.02178 -0.00104 -0.00706 0.00000 -0.00679 1.01500 D27 -1.02413 0.00022 0.00482 0.00000 0.00508 -1.01905 D28 1.04184 0.00089 0.00752 0.00000 0.00824 1.05008 D29 -1.08559 -0.00309 -0.01591 0.00000 -0.01546 -1.10105 D30 -3.13151 -0.00183 -0.00403 0.00000 -0.00359 -3.13510 D31 -1.01109 0.01016 0.05622 0.00000 0.05613 -0.95495 D32 -3.13852 0.00618 0.03279 0.00000 0.03244 -3.10608 D33 1.09875 0.00744 0.04467 0.00000 0.04431 1.14305 D34 3.12466 -0.00081 -0.00748 0.00000 -0.00764 3.11702 D35 -1.04142 -0.00042 -0.00466 0.00000 -0.00528 -1.04670 D36 1.05588 -0.00751 -0.04135 0.00000 -0.04074 1.01515 D37 1.02638 0.00061 0.00192 0.00000 0.00207 1.02845 D38 -3.13970 0.00100 0.00474 0.00000 0.00442 -3.13528 D39 -1.04240 -0.00608 -0.03195 0.00000 -0.03103 -1.07343 D40 -1.08093 -0.00175 -0.00682 0.00000 -0.00705 -1.08798 D41 1.03618 -0.00136 -0.00401 0.00000 -0.00470 1.03148 D42 3.13348 -0.00844 -0.04069 0.00000 -0.04015 3.09333 D43 -3.10001 0.01302 0.10001 0.00000 0.10370 -2.99630 D44 1.02546 -0.00318 -0.02530 0.00000 -0.02798 0.99748 D45 -0.99542 0.01238 0.10325 0.00000 0.10750 -0.88792 D46 3.13005 -0.00382 -0.02206 0.00000 -0.02418 3.10587 D47 1.10222 0.01003 0.09269 0.00000 0.09582 1.19804 D48 -1.05550 -0.00617 -0.03262 0.00000 -0.03586 -1.09136 D49 0.00195 0.00024 0.00209 0.00000 0.00210 0.00405 D50 2.11428 0.00146 0.01174 0.00000 0.01186 2.12614 D51 -2.09860 0.00253 0.01575 0.00000 0.01591 -2.08269 D52 -2.11154 -0.00119 -0.01013 0.00000 -0.01019 -2.12173 D53 0.00080 0.00003 -0.00048 0.00000 -0.00044 0.00036 D54 2.07110 0.00110 0.00354 0.00000 0.00362 2.07472 D55 2.10187 -0.00221 -0.01304 0.00000 -0.01321 2.08866 D56 -2.06897 -0.00100 -0.00339 0.00000 -0.00346 -2.07244 D57 0.00133 0.00007 0.00062 0.00000 0.00059 0.00192 D58 0.00015 -0.00066 -0.00125 0.00000 -0.00127 -0.00112 D59 -2.10970 0.00032 -0.00604 0.00000 -0.00581 -2.11551 D60 2.13058 0.00820 0.04466 0.00000 0.04192 2.17250 D61 2.10279 -0.00320 -0.01093 0.00000 -0.01117 2.09163 D62 -0.00706 -0.00221 -0.01572 0.00000 -0.01571 -0.02277 D63 -2.04996 0.00566 0.03498 0.00000 0.03202 -2.01794 D64 -2.09922 -0.00001 0.01481 0.00000 0.01074 -2.08848 D65 2.07411 0.00098 0.01002 0.00000 0.00620 2.08031 D66 0.03121 0.00885 0.06072 0.00000 0.05393 0.08514 D67 -2.10467 -0.00230 -0.03275 0.00000 -0.03158 -2.13625 D68 2.09736 -0.00565 -0.04769 0.00000 -0.04844 2.04892 D69 -0.01063 -0.00859 -0.06786 0.00000 -0.06603 -0.07666 D70 2.07393 -0.00458 -0.01583 0.00000 -0.02022 2.05371 D71 -0.04078 -0.00522 -0.02195 0.00000 -0.02240 -0.06318 D72 -2.12266 0.00021 0.01002 0.00000 0.00581 -2.11685 D73 -0.01234 0.00534 0.05432 0.00000 0.05084 0.03849 D74 -1.79792 -0.02894 -0.25202 0.00000 -0.22353 -2.02144 D75 2.36688 -0.02663 -0.17600 0.00000 -0.17594 2.19093 D76 0.03271 0.00033 -0.01777 0.00000 -0.01426 0.01845 D77 2.42795 -0.03091 -0.19646 0.00000 -0.16638 2.26157 D78 -1.81165 -0.00544 0.06387 0.00000 0.04675 -1.76490 D79 0.00079 -0.00019 -0.00024 0.00000 -0.00023 0.00056 D80 2.18506 0.02096 0.17628 0.00000 0.17346 2.35851 D81 -2.18421 -0.02139 -0.17850 0.00000 -0.17577 -2.35998 D82 0.00006 -0.00023 -0.00197 0.00000 -0.00208 -0.00202 Item Value Threshold Converged? Maximum Force 0.056509 0.000450 NO RMS Force 0.010820 0.000300 NO Maximum Displacement 0.708211 0.001800 NO RMS Displacement 0.084128 0.001200 NO Predicted change in Energy=-7.204731D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.923649 2.724563 2.135816 2 6 0 -2.939169 5.058630 2.193110 3 6 0 -1.718744 3.391901 0.759345 4 1 0 -0.658491 3.413310 0.512732 5 1 0 -2.203450 2.783993 -0.002168 6 6 0 -2.338306 4.807120 0.793283 7 1 0 -1.610108 5.582540 0.564830 8 1 0 -3.127714 4.887824 0.047974 9 1 0 -3.392328 6.051834 2.186159 10 1 0 -1.498900 1.719402 2.085294 11 6 0 -1.850639 4.965482 3.308606 12 1 0 -2.313213 5.174556 4.279947 13 6 0 -1.247153 3.559264 3.263675 14 1 0 -1.376754 3.048414 4.218924 15 8 0 -0.813425 5.899615 3.068285 16 8 0 0.151980 3.757391 3.109975 17 6 0 0.558025 5.151928 2.961976 18 1 0 1.380539 5.321972 3.701175 19 1 0 0.801511 5.580328 1.972727 20 6 0 -3.928467 3.955444 2.559580 21 1 0 -4.536713 4.077843 3.468683 22 6 0 -3.396337 2.729189 2.529423 23 1 0 -3.705431 2.166085 3.423189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.546063 0.000000 3 C 1.543372 2.514578 0.000000 4 H 2.170115 3.276010 1.088767 0.000000 5 H 2.157034 3.245689 1.088299 1.745870 0.000000 6 C 2.512246 1.543958 1.545268 2.200726 2.178066 7 H 3.276330 2.166144 2.201940 2.369356 2.916403 8 H 3.238604 2.160169 2.174634 2.913290 2.298452 9 H 3.637346 1.091721 3.451366 4.151631 4.108648 10 H 1.092389 3.638193 2.145629 2.459383 2.446884 11 C 2.530313 1.561380 2.998713 3.412824 3.980526 12 H 3.278952 2.181777 3.990725 4.475713 4.905441 13 C 1.557703 2.501425 2.553836 2.817005 3.490169 14 H 2.177914 3.253619 3.493368 3.792744 4.309403 15 O 3.490423 2.447851 3.526959 3.568833 4.589875 16 O 2.514747 3.476933 3.026327 2.742431 4.022560 17 C 3.568381 3.581930 3.623942 3.240602 4.692441 18 H 4.484923 4.582956 4.688826 4.238726 5.744655 19 H 3.950758 3.783309 3.551506 2.993186 4.555161 20 C 2.390385 1.526445 2.905392 3.895670 3.303109 21 H 3.230480 2.267416 3.968875 4.921367 4.377781 22 C 1.524388 2.397584 2.527188 3.468554 2.799096 23 H 2.268033 3.235285 3.541978 4.394334 3.790887 6 7 8 9 10 6 C 0.000000 7 H 1.087998 0.000000 8 H 1.088653 1.747255 0.000000 9 H 2.144849 2.454639 2.448831 0.000000 10 H 3.450782 4.153073 4.103974 4.729187 0.000000 11 C 2.567050 2.822574 3.502667 2.194734 3.486724 12 H 3.506061 3.803012 4.319169 2.513574 4.173452 13 C 2.974995 3.392513 3.955037 3.460596 2.199330 14 H 3.968960 4.452937 4.883248 4.149121 2.516658 15 O 2.948634 2.646229 3.937250 2.729846 4.348601 16 O 3.559567 3.593589 4.627107 4.322039 2.815808 17 C 3.634674 3.260757 4.705936 4.125168 4.096553 18 H 4.748759 4.341488 5.818824 5.060458 4.886794 19 H 3.442004 2.792505 4.429791 4.225655 4.495700 20 C 2.524632 3.464283 2.796194 2.195846 3.335810 21 H 3.538728 4.388791 3.787162 2.617465 4.087091 22 C 2.907131 3.897673 3.299917 3.340332 2.194809 23 H 3.969949 4.922678 4.374208 4.089905 2.618829 11 12 13 14 15 11 C 0.000000 12 H 1.095988 0.000000 13 C 1.530902 2.185969 0.000000 14 H 2.174487 2.324040 1.090992 0.000000 15 O 1.416394 2.059903 2.388209 3.125805 0.000000 16 O 2.347214 3.074795 1.421425 2.017285 2.350078 17 C 2.440609 3.159361 2.426163 3.122188 1.565634 18 H 3.274401 3.741726 3.194262 3.611066 2.355355 19 H 3.032575 3.897361 3.154088 4.025025 1.977425 20 C 2.428701 2.656115 2.800385 3.176062 3.707030 21 H 2.833464 2.608617 3.336489 3.407041 4.164378 22 C 2.827952 3.196453 2.418087 2.652364 4.124732 23 H 3.360061 3.423917 2.830110 2.614276 4.735917 16 17 18 19 20 16 O 0.000000 17 C 1.459969 0.000000 18 H 2.075280 1.118865 0.000000 19 H 2.244621 1.105181 1.841074 0.000000 20 C 4.122160 4.660698 5.599659 5.035608 0.000000 21 H 4.713300 5.231325 6.051097 5.743865 1.100642 22 C 3.739625 4.657654 5.560042 5.104982 1.337076 23 H 4.184492 5.225422 5.991994 5.837245 1.999343 21 22 23 21 H 0.000000 22 C 2.000383 0.000000 23 H 2.085166 1.100655 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.836544 -1.273770 0.102107 2 6 0 0.823196 1.266722 -0.065701 3 6 0 0.808093 -0.679684 1.526273 4 1 0 -0.057302 -1.058172 2.067802 5 1 0 1.688177 -1.021227 2.067746 6 6 0 0.803586 0.862203 1.424194 7 1 0 -0.062514 1.305964 1.910698 8 1 0 1.684408 1.272165 1.915364 9 1 0 0.845175 2.357186 -0.113230 10 1 0 0.860929 -2.361891 0.195442 11 6 0 -0.424096 0.714442 -0.825408 12 1 0 -0.383599 1.044574 -1.869709 13 6 0 -0.405678 -0.812489 -0.716760 14 1 0 -0.378844 -1.273627 -1.705141 15 8 0 -1.618017 1.185918 -0.226713 16 8 0 -1.662744 -1.162582 -0.153139 17 6 0 -2.505289 -0.027352 0.211389 18 1 0 -3.508643 -0.218676 -0.245267 19 1 0 -2.590660 0.315324 1.258629 20 6 0 2.002242 0.615641 -0.784018 21 1 0 2.221733 0.924632 -1.817343 22 6 0 2.010495 -0.718523 -0.696203 23 1 0 2.232679 -1.156070 -1.681408 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9743716 1.1410009 1.0642016 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 671.0205177941 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.19D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 2\exo_Initial product_631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999759 0.015396 -0.012938 -0.008828 Ang= 2.52 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.518478367 A.U. after 13 cycles NFock= 13 Conv=0.47D-08 -V/T= 2.0095 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 -0.001030159 -0.014403254 -0.013563386 2 6 -0.017568001 0.007706194 -0.011074681 3 6 -0.002380743 0.002522265 0.004274362 4 1 0.004390994 0.000601151 0.000964837 5 1 -0.001545153 -0.003518232 -0.002486458 6 6 0.000653265 -0.003556296 0.004971097 7 1 0.003686604 0.002535387 0.000573325 8 1 -0.003839942 0.001708441 -0.001710501 9 1 -0.001154294 0.002438978 0.004178437 10 1 0.001474559 -0.002079899 0.004746190 11 6 -0.004431379 0.009098527 -0.007483238 12 1 0.000097935 0.000875321 0.001336412 13 6 0.006707801 0.003615694 -0.001024043 14 1 -0.000555091 -0.003655455 0.001705815 15 8 0.043149537 -0.011576026 0.014120167 16 8 0.029950875 0.021217625 -0.016003246 17 6 -0.067577562 -0.007045878 -0.000139821 18 1 -0.019877179 0.007102852 -0.002393939 19 1 0.011595220 -0.022453871 0.000950987 20 6 0.016029649 0.014642918 0.028883148 21 1 -0.016591895 0.012161671 -0.018984356 22 6 0.021021661 0.001714074 0.027869174 23 1 -0.002206703 -0.019652188 -0.019710283 ------------------------------------------------------------------- Cartesian Forces: Max 0.067577562 RMS 0.014704959 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040651303 RMS 0.007826799 Search for a local minimum. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00492 0.00730 0.00739 0.00822 0.01459 Eigenvalues --- 0.02103 0.02196 0.03006 0.03261 0.03591 Eigenvalues --- 0.04343 0.04514 0.04585 0.05024 0.05101 Eigenvalues --- 0.05231 0.05328 0.05574 0.06455 0.06821 Eigenvalues --- 0.07592 0.07633 0.07740 0.07831 0.07881 Eigenvalues --- 0.08091 0.08511 0.08754 0.09674 0.09937 Eigenvalues --- 0.10440 0.10616 0.10871 0.11892 0.13062 Eigenvalues --- 0.16039 0.17088 0.19274 0.22060 0.24657 Eigenvalues --- 0.25927 0.26828 0.27324 0.27746 0.29553 Eigenvalues --- 0.29706 0.29844 0.31186 0.31461 0.31495 Eigenvalues --- 0.31579 0.31582 0.31582 0.31582 0.31583 Eigenvalues --- 0.33371 0.36092 0.37207 0.37230 0.37230 Eigenvalues --- 0.38445 0.40142 0.41093 RFO step: Lambda=-5.52235593D-02 EMin= 4.92393163D-03 Quartic linear search produced a step of 0.23206. Iteration 1 RMS(Cart)= 0.06472871 RMS(Int)= 0.00700194 Iteration 2 RMS(Cart)= 0.00632134 RMS(Int)= 0.00285671 Iteration 3 RMS(Cart)= 0.00004945 RMS(Int)= 0.00285634 Iteration 4 RMS(Cart)= 0.00000029 RMS(Int)= 0.00285634 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91655 -0.00213 0.00497 -0.00538 -0.00082 2.91573 R2 2.06432 0.00227 -0.00837 0.00590 -0.00247 2.06185 R3 2.94363 -0.00220 0.00913 -0.00540 0.00366 2.94729 R4 2.88068 -0.00290 -0.00046 -0.01029 -0.00979 2.87089 R5 2.91766 -0.00172 0.00516 -0.00517 -0.00053 2.91713 R6 2.06305 0.00267 -0.00856 0.00704 -0.00153 2.06153 R7 2.95058 -0.00106 0.01028 -0.00076 0.00887 2.95945 R8 2.88456 -0.00531 0.00016 -0.01673 -0.01554 2.86902 R9 2.05747 0.00407 -0.00908 0.01094 0.00186 2.05933 R10 2.05659 0.00439 -0.00921 0.01185 0.00264 2.05922 R11 2.92013 0.00327 0.00642 0.01038 0.01543 2.93557 R12 2.05602 0.00415 -0.00930 0.01117 0.00187 2.05788 R13 2.05726 0.00408 -0.00911 0.01098 0.00187 2.05912 R14 2.07112 0.00131 -0.00697 0.00325 -0.00371 2.06741 R15 2.89299 0.01339 0.00227 0.04831 0.04808 2.94107 R16 2.67660 -0.00576 -0.00392 -0.00876 -0.01295 2.66364 R17 2.06168 0.00327 -0.00843 0.00871 0.00028 2.06196 R18 2.68610 -0.00162 -0.00252 -0.00571 -0.00832 2.67778 R19 2.95862 -0.04065 -0.04369 -0.18802 -0.23076 2.72786 R20 2.75894 -0.03600 -0.00138 -0.09598 -0.09639 2.66255 R21 2.11435 -0.01512 0.01429 -0.03563 -0.02135 2.09300 R22 2.08849 -0.00700 0.01029 -0.01616 -0.00587 2.08262 R23 2.07991 -0.00516 0.00896 -0.01177 -0.00281 2.07710 R24 2.52671 0.03096 -0.05412 0.08696 0.03527 2.56198 R25 2.07994 -0.00533 0.00896 -0.01219 -0.00323 2.07671 A1 1.88073 0.00173 -0.00582 0.01291 0.00649 1.88721 A2 1.93521 -0.00489 0.00495 -0.02603 -0.02059 1.91462 A3 1.93610 0.00137 0.00511 0.00059 0.00551 1.94161 A4 1.93659 0.00238 0.00300 0.01396 0.01699 1.95358 A5 1.97183 0.00014 0.00839 0.00901 0.01726 1.98910 A6 1.80388 -0.00100 -0.01546 -0.01229 -0.02776 1.77612 A7 1.87965 0.00126 -0.00597 0.00930 0.00281 1.88246 A8 1.94626 -0.00671 0.00666 -0.03649 -0.02960 1.91666 A9 1.93068 0.00232 0.00426 0.00398 0.00818 1.93886 A10 1.92645 0.00364 0.00141 0.02124 0.02293 1.94938 A11 1.97143 0.00006 0.00831 0.01099 0.01907 1.99051 A12 1.81028 -0.00082 -0.01442 -0.01062 -0.02526 1.78501 A13 1.91750 -0.00207 0.00108 -0.01206 -0.01099 1.90652 A14 1.90012 -0.00105 -0.00163 -0.00702 -0.00868 1.89144 A15 1.89989 0.00297 -0.00279 0.01699 0.01412 1.91400 A16 1.86106 0.00090 -0.00227 0.00443 0.00206 1.86312 A17 1.95779 -0.00009 0.00521 -0.00220 0.00306 1.96085 A18 1.92663 -0.00078 0.00033 -0.00090 -0.00051 1.92612 A19 1.90195 0.00433 -0.00245 0.02114 0.01850 1.92045 A20 1.91213 -0.00150 0.00022 -0.01010 -0.00987 1.90226 A21 1.90332 -0.00256 -0.00113 -0.01180 -0.01295 1.89038 A22 1.96033 -0.00144 0.00559 -0.00686 -0.00118 1.95916 A23 1.92153 -0.00012 -0.00046 0.00254 0.00221 1.92374 A24 1.86371 0.00110 -0.00185 0.00416 0.00217 1.86588 A25 1.90451 -0.00081 -0.00090 0.00010 -0.00099 1.90352 A26 1.88457 0.00287 -0.00520 0.01787 0.01327 1.89785 A27 1.92833 0.00000 0.00293 -0.00500 -0.00003 1.92829 A28 1.94724 0.00109 0.00351 0.00087 0.00412 1.95136 A29 1.91095 0.00319 0.00526 0.01216 0.01675 1.92771 A30 1.88825 -0.00638 -0.00558 -0.02624 -0.03351 1.85474 A31 1.92012 0.00065 0.00040 0.00574 0.00555 1.92567 A32 1.90865 0.00019 -0.00030 -0.00152 -0.00213 1.90652 A33 2.00852 0.00012 0.01496 -0.01231 0.00206 2.01058 A34 1.93647 0.00037 0.00179 0.00618 0.00891 1.94538 A35 1.83709 -0.00087 -0.01343 0.00039 -0.01354 1.82355 A36 1.85133 -0.00051 -0.00370 0.00191 -0.00081 1.85052 A37 1.91562 -0.00730 0.01509 -0.01883 -0.00496 1.91066 A38 2.00188 -0.01484 0.00933 -0.06759 -0.05944 1.94244 A39 1.77793 0.02921 -0.00615 0.11186 0.10948 1.88740 A40 2.12529 -0.02363 -0.05760 -0.12733 -0.18674 1.93855 A41 1.63950 0.01316 0.00966 0.13706 0.15547 1.79497 A42 1.85735 -0.00371 0.07171 -0.01806 0.06254 1.91989 A43 2.12030 -0.01889 -0.05145 -0.10619 -0.16474 1.95556 A44 1.95034 0.00318 0.00705 0.00139 0.01272 1.96306 A45 2.06700 0.00016 0.02375 0.02640 0.03938 2.10638 A46 1.98173 -0.00225 0.00983 0.00281 0.01169 1.99342 A47 1.91830 0.01099 0.00043 0.09667 0.08609 2.00439 A48 1.97479 0.00016 0.00876 0.01076 0.01858 1.99336 A49 2.07079 -0.00097 0.02436 0.02126 0.03454 2.10533 A50 1.91678 0.01015 0.00027 0.09492 0.08453 2.00132 D1 -1.01226 -0.00008 0.00219 -0.00408 -0.00195 -1.01421 D2 1.01979 -0.00077 -0.00088 -0.00955 -0.01040 1.00939 D3 3.12084 -0.00058 -0.00316 -0.00470 -0.00784 3.11300 D4 1.11024 0.00098 0.00523 0.00555 0.01047 1.12071 D5 -3.14089 0.00029 0.00217 0.00008 0.00202 -3.13887 D6 -1.03985 0.00048 -0.00012 0.00493 0.00458 -1.03527 D7 3.10411 -0.00232 -0.00768 -0.02451 -0.03192 3.07219 D8 -1.14702 -0.00301 -0.01074 -0.02998 -0.04038 -1.18739 D9 0.95403 -0.00282 -0.01303 -0.02513 -0.03782 0.91621 D10 1.04497 -0.00159 0.00107 -0.01552 -0.01451 1.03046 D11 -3.10723 -0.00058 0.00336 -0.00513 -0.00121 -3.10844 D12 -1.02614 -0.00102 0.00800 -0.01196 -0.00245 -1.02860 D13 3.13436 -0.00107 -0.00105 -0.00726 -0.00898 3.12538 D14 -1.01784 -0.00006 0.00124 0.00313 0.00432 -1.01352 D15 1.06325 -0.00050 0.00588 -0.00370 0.00308 1.06633 D16 -1.03050 -0.00028 0.00133 0.00329 0.00344 -1.02706 D17 1.10049 0.00073 0.00361 0.01368 0.01675 1.11723 D18 -3.10161 0.00030 0.00826 0.00685 0.01550 -3.08611 D19 -1.00000 0.00511 0.00627 0.02987 0.03664 -0.96337 D20 2.99978 -0.00970 -0.02335 -0.15017 -0.17470 2.82509 D21 -3.11397 0.00177 0.00449 0.00640 0.01152 -3.10245 D22 0.88581 -0.01303 -0.02513 -0.17364 -0.19982 0.68600 D23 1.07485 -0.00054 0.00590 -0.00738 -0.00020 1.07464 D24 -1.20855 -0.01534 -0.02372 -0.18742 -0.21154 -1.42009 D25 -3.11706 -0.00019 0.00392 -0.00016 0.00383 -3.11323 D26 1.01500 -0.00025 -0.00158 0.00112 -0.00031 1.01468 D27 -1.01905 0.00073 0.00118 0.00854 0.00973 -1.00933 D28 1.05008 -0.00141 0.00191 -0.01019 -0.00816 1.04192 D29 -1.10105 -0.00147 -0.00359 -0.00890 -0.01230 -1.11335 D30 -3.13510 -0.00049 -0.00083 -0.00149 -0.00226 -3.13736 D31 -0.95495 0.00221 0.01303 0.02226 0.03504 -0.91991 D32 -3.10608 0.00214 0.00753 0.02354 0.03091 -3.07518 D33 1.14305 0.00312 0.01028 0.03096 0.04094 1.18400 D34 3.11702 -0.00005 -0.00177 -0.00359 -0.00590 3.11113 D35 -1.04670 0.00253 -0.00123 0.00833 0.00666 -1.04004 D36 1.01515 -0.00347 -0.00945 -0.01557 -0.02599 0.98915 D37 1.02845 0.00032 0.00048 -0.00562 -0.00494 1.02351 D38 -3.13528 0.00290 0.00103 0.00630 0.00762 -3.12766 D39 -1.07343 -0.00309 -0.00720 -0.01760 -0.02504 -1.09847 D40 -1.08798 -0.00113 -0.00164 -0.02329 -0.02423 -1.11221 D41 1.03148 0.00145 -0.00109 -0.01137 -0.01166 1.01982 D42 3.09333 -0.00455 -0.00932 -0.03527 -0.04432 3.04901 D43 -2.99630 0.00900 0.02407 0.14718 0.17251 -2.82379 D44 0.99748 -0.00571 -0.00649 -0.03348 -0.04046 0.95702 D45 -0.88792 0.01232 0.02495 0.16960 0.19585 -0.69207 D46 3.10587 -0.00239 -0.00561 -0.01106 -0.01712 3.08874 D47 1.19804 0.01623 0.02224 0.19426 0.21736 1.41540 D48 -1.09136 0.00151 -0.00832 0.01360 0.00439 -1.08698 D49 0.00405 -0.00064 0.00049 -0.00112 -0.00059 0.00346 D50 2.12614 -0.00048 0.00275 -0.00374 -0.00099 2.12515 D51 -2.08269 -0.00010 0.00369 -0.00122 0.00247 -2.08022 D52 -2.12173 -0.00001 -0.00236 0.00381 0.00147 -2.12026 D53 0.00036 0.00015 -0.00010 0.00119 0.00107 0.00143 D54 2.07472 0.00053 0.00084 0.00370 0.00453 2.07925 D55 2.08866 -0.00056 -0.00307 0.00026 -0.00278 2.08588 D56 -2.07244 -0.00040 -0.00080 -0.00236 -0.00317 -2.07561 D57 0.00192 -0.00003 0.00014 0.00016 0.00029 0.00220 D58 -0.00112 0.00030 -0.00029 0.00838 0.00839 0.00727 D59 -2.11551 -0.00062 -0.00135 0.00240 0.00138 -2.11413 D60 2.17250 0.00027 0.00973 -0.00296 0.00556 2.17807 D61 2.09163 0.00181 -0.00259 0.02051 0.01836 2.10999 D62 -0.02277 0.00088 -0.00365 0.01453 0.01136 -0.01141 D63 -2.01794 0.00178 0.00743 0.00916 0.01554 -2.00240 D64 -2.08848 0.00226 0.00249 0.01899 0.01981 -2.06866 D65 2.08031 0.00134 0.00144 0.01300 0.01281 2.09312 D66 0.08514 0.00223 0.01251 0.00764 0.01699 0.10213 D67 -2.13625 0.00105 -0.00733 0.01077 0.00455 -2.13171 D68 2.04892 0.00002 -0.01124 0.00602 -0.00504 2.04387 D69 -0.07666 0.00071 -0.01532 0.01386 0.00079 -0.07586 D70 2.05371 -0.00382 -0.00469 -0.02663 -0.03070 2.02301 D71 -0.06318 -0.00408 -0.00520 -0.02670 -0.02927 -0.09246 D72 -2.11685 -0.00386 0.00135 -0.03479 -0.03271 -2.14956 D73 0.03849 -0.00244 0.01180 -0.02636 -0.01719 0.02130 D74 -2.02144 -0.00793 -0.05187 -0.02148 -0.06552 -2.08696 D75 2.19093 -0.01184 -0.04083 -0.07203 -0.09840 2.09254 D76 0.01845 0.00431 -0.00331 0.03355 0.03124 0.04969 D77 2.26157 -0.00902 -0.03861 -0.06209 -0.09205 2.16952 D78 -1.76490 -0.02486 0.01085 -0.17235 -0.15147 -1.91637 D79 0.00056 0.00014 -0.00005 0.00210 0.00219 0.00275 D80 2.35851 0.00871 0.04025 0.13460 0.17849 2.53700 D81 -2.35998 -0.00876 -0.04079 -0.13399 -0.17801 -2.53799 D82 -0.00202 -0.00018 -0.00048 -0.00149 -0.00171 -0.00374 Item Value Threshold Converged? Maximum Force 0.040651 0.000450 NO RMS Force 0.007827 0.000300 NO Maximum Displacement 0.426701 0.001800 NO RMS Displacement 0.065590 0.001200 NO Predicted change in Energy=-4.293158D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.898532 2.707709 2.142052 2 6 0 -2.938911 5.090938 2.216379 3 6 0 -1.701819 3.404477 0.779528 4 1 0 -0.639553 3.425852 0.537268 5 1 0 -2.186823 2.801556 0.012265 6 6 0 -2.326130 4.826227 0.824486 7 1 0 -1.596445 5.604150 0.604748 8 1 0 -3.116899 4.914064 0.079983 9 1 0 -3.391176 6.083541 2.199500 10 1 0 -1.478096 1.703218 2.073536 11 6 0 -1.828630 4.979354 3.315205 12 1 0 -2.269262 5.199547 4.292061 13 6 0 -1.218145 3.548598 3.265643 14 1 0 -1.332518 3.032456 4.220162 15 8 0 -0.771076 5.869665 3.040016 16 8 0 0.172909 3.762397 3.100706 17 6 0 0.463052 5.129850 2.924469 18 1 0 1.198816 5.461822 3.682860 19 1 0 0.787966 5.354528 1.895626 20 6 0 -3.896769 3.981282 2.611550 21 1 0 -4.636991 4.136778 3.409069 22 6 0 -3.355573 2.738905 2.571067 23 1 0 -3.726331 2.051713 3.344363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.601479 0.000000 3 C 1.542937 2.537536 0.000000 4 H 2.162426 3.298328 1.089750 0.000000 5 H 2.151258 3.265734 1.089694 1.749119 0.000000 6 C 2.531193 1.543677 1.553434 2.210901 2.185955 7 H 3.293012 2.159387 2.209121 2.380163 2.924742 8 H 3.256462 2.151081 2.184186 2.925940 2.309181 9 H 3.691548 1.090912 3.470970 4.171061 4.123819 10 H 1.091083 3.692022 2.149137 2.455757 2.440795 11 C 2.557644 1.566076 2.987637 3.397676 3.972470 12 H 3.311983 2.183731 3.985242 4.460987 4.906507 13 C 1.559640 2.537874 2.536825 2.791749 3.475756 14 H 2.178158 3.291351 3.480337 3.768111 4.299947 15 O 3.474976 2.446283 3.471778 3.500466 4.537059 16 O 2.514409 3.497210 3.005093 2.710086 4.003751 17 C 3.472178 3.475091 3.502050 3.133381 4.574246 18 H 4.421853 4.405554 4.590827 4.173670 5.657988 19 H 3.779371 3.749930 3.353715 2.757306 4.349033 20 C 2.415650 1.518219 2.916644 3.901358 3.327454 21 H 3.338671 2.283945 4.008240 4.973144 4.395954 22 C 1.519209 2.414843 2.527351 3.461935 2.813782 23 H 2.284017 3.336055 3.536524 4.392748 3.746362 6 7 8 9 10 6 C 0.000000 7 H 1.088985 0.000000 8 H 1.089640 1.750251 0.000000 9 H 2.146119 2.448287 2.436237 0.000000 10 H 3.468785 4.169966 4.119400 4.781523 0.000000 11 C 2.544530 2.791210 3.482895 2.214854 3.521034 12 H 3.488076 3.769968 4.305994 2.533564 4.215698 13 C 2.969717 3.383603 3.951986 3.504949 2.212266 14 H 3.966799 4.444602 4.885237 4.198842 2.529045 15 O 2.900953 2.585007 3.895876 2.759916 4.335117 16 O 3.543742 3.571060 4.612368 4.347710 2.832157 17 C 3.504519 3.138088 4.577523 4.036110 4.029138 18 H 4.582523 4.160350 5.648553 4.863632 4.887011 19 H 3.335272 2.722883 4.328804 4.253121 4.301018 20 C 2.524765 3.457230 2.808399 2.201114 3.365859 21 H 3.534896 4.388885 3.741345 2.608638 4.205291 22 C 2.909847 3.894942 3.315687 3.365400 2.201159 23 H 4.001034 4.966056 4.384134 4.204601 2.605957 11 12 13 14 15 11 C 0.000000 12 H 1.094024 0.000000 13 C 1.556346 2.209981 0.000000 14 H 2.203517 2.361979 1.091141 0.000000 15 O 1.409540 2.064276 2.374475 3.123735 0.000000 16 O 2.352265 3.073911 1.417020 2.013034 2.309842 17 C 2.329620 3.056256 2.333063 3.049910 1.443520 18 H 3.087616 3.530932 3.110658 3.549389 2.111885 19 H 3.000423 3.887617 3.027014 3.910491 2.001402 20 C 2.401765 2.637625 2.791071 3.172268 3.676891 21 H 2.933536 2.741403 3.472036 3.577281 4.252574 22 C 2.811566 3.193219 2.388857 2.626487 4.086709 23 H 3.489011 3.595836 2.921961 2.731157 4.837656 16 17 18 19 20 16 O 0.000000 17 C 1.408960 0.000000 18 H 2.068678 1.107569 0.000000 19 H 2.089352 1.102075 1.836985 0.000000 20 C 4.104810 4.519421 5.413380 4.934075 0.000000 21 H 4.834293 5.218377 5.990604 5.762255 1.099156 22 C 3.711905 4.519226 5.421514 4.946374 1.355740 23 H 4.264960 5.215570 6.000041 5.778089 2.071062 21 22 23 21 H 0.000000 22 C 2.073241 0.000000 23 H 2.276177 1.098946 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.825507 -1.300036 0.102001 2 6 0 0.819963 1.296594 -0.056653 3 6 0 0.769945 -0.691892 1.518944 4 1 0 -0.107289 -1.074867 2.039855 5 1 0 1.641064 -1.037051 2.075227 6 6 0 0.769689 0.858559 1.422717 7 1 0 -0.106960 1.300803 1.893667 8 1 0 1.642584 1.267602 1.930707 9 1 0 0.847776 2.386858 -0.081952 10 1 0 0.854202 -2.386360 0.199675 11 6 0 -0.425066 0.731466 -0.820282 12 1 0 -0.393490 1.074698 -1.858590 13 6 0 -0.407916 -0.821810 -0.724101 14 1 0 -0.379052 -1.282727 -1.712692 15 8 0 -1.617947 1.152450 -0.198501 16 8 0 -1.669702 -1.156671 -0.173003 17 6 0 -2.394053 -0.002543 0.185426 18 1 0 -3.381284 -0.003726 -0.316653 19 1 0 -2.477442 0.110647 1.278497 20 6 0 1.974339 0.631222 -0.784448 21 1 0 2.344933 1.035951 -1.736813 22 6 0 1.978733 -0.721902 -0.700387 23 1 0 2.349304 -1.235998 -1.598198 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9683379 1.1735813 1.0859034 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 675.4672794026 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.33D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 2\exo_Initial product_631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 -0.004646 0.003481 0.000497 Ang= -0.67 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.559097771 A.U. after 12 cycles NFock= 12 Conv=0.81D-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 -0.003012318 -0.000118259 -0.005890603 2 6 -0.006259191 -0.003522628 -0.003272897 3 6 -0.004992389 0.003028274 0.002535564 4 1 0.003552695 0.001346716 0.000308353 5 1 -0.001044008 -0.001998880 -0.002795246 6 6 -0.000535856 -0.005310835 0.002328927 7 1 0.003302069 0.001679540 0.000057957 8 1 -0.002421053 0.000798076 -0.002506992 9 1 -0.001347675 0.002161992 0.005469033 10 1 0.000903959 -0.002471720 0.005432169 11 6 -0.009223031 -0.000767792 -0.011763367 12 1 0.001303477 0.001393521 0.002360294 13 6 0.000884103 0.002514876 0.003453739 14 1 -0.002915515 -0.002121881 0.002070672 15 8 0.015232816 -0.003144654 0.009072365 16 8 0.010872167 0.001173758 -0.005392359 17 6 -0.018118345 0.009530511 -0.007413752 18 1 -0.003833210 -0.001342926 -0.004868818 19 1 0.010332006 -0.005555894 0.004292917 20 6 0.013524405 -0.009806227 0.019475512 21 1 -0.007612529 0.006187823 -0.016500754 22 6 0.002108452 0.015560916 0.020449223 23 1 -0.000701031 -0.009214306 -0.016901936 ------------------------------------------------------------------- Cartesian Forces: Max 0.020449223 RMS 0.007404261 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010939392 RMS 0.002964547 Search for a local minimum. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -4.06D-02 DEPred=-4.29D-02 R= 9.46D-01 TightC=F SS= 1.41D+00 RLast= 7.49D-01 DXNew= 8.4853D-01 2.2466D+00 Trust test= 9.46D-01 RLast= 7.49D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00492 0.00682 0.00711 0.00803 0.01268 Eigenvalues --- 0.01655 0.02061 0.02986 0.03268 0.03609 Eigenvalues --- 0.04259 0.04489 0.04523 0.05045 0.05091 Eigenvalues --- 0.05198 0.05259 0.05559 0.06482 0.06920 Eigenvalues --- 0.07522 0.07715 0.07922 0.07952 0.07990 Eigenvalues --- 0.08153 0.08667 0.08825 0.09913 0.10565 Eigenvalues --- 0.11084 0.11378 0.11905 0.12031 0.13936 Eigenvalues --- 0.16262 0.16976 0.19273 0.22398 0.24416 Eigenvalues --- 0.25939 0.26626 0.27276 0.27751 0.29526 Eigenvalues --- 0.29640 0.29860 0.31279 0.31461 0.31500 Eigenvalues --- 0.31579 0.31582 0.31582 0.31582 0.31583 Eigenvalues --- 0.33401 0.36539 0.36777 0.37220 0.37230 Eigenvalues --- 0.37719 0.38978 0.42225 RFO step: Lambda=-1.49093061D-02 EMin= 4.92127789D-03 Quartic linear search produced a step of 0.38666. Iteration 1 RMS(Cart)= 0.05272536 RMS(Int)= 0.01393635 Iteration 2 RMS(Cart)= 0.01168142 RMS(Int)= 0.00306746 Iteration 3 RMS(Cart)= 0.00030331 RMS(Int)= 0.00304947 Iteration 4 RMS(Cart)= 0.00000062 RMS(Int)= 0.00304947 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91573 -0.00121 -0.00032 0.00204 0.00119 2.91692 R2 2.06185 0.00228 -0.00095 0.00827 0.00731 2.06916 R3 2.94729 -0.00134 0.00142 -0.00493 -0.00368 2.94362 R4 2.87089 -0.00046 -0.00378 -0.00497 -0.00736 2.86353 R5 2.91713 -0.00084 -0.00021 0.00026 -0.00046 2.91667 R6 2.06153 0.00244 -0.00059 0.00845 0.00786 2.06938 R7 2.95945 -0.00150 0.00343 -0.00730 -0.00479 2.95466 R8 2.86902 -0.00136 -0.00601 -0.00308 -0.00785 2.86117 R9 2.05933 0.00342 0.00072 0.01070 0.01142 2.07075 R10 2.05922 0.00354 0.00102 0.01080 0.01182 2.07104 R11 2.93557 -0.00513 0.00597 -0.01448 -0.01006 2.92550 R12 2.05788 0.00340 0.00072 0.01056 0.01128 2.06917 R13 2.05912 0.00353 0.00072 0.01113 0.01185 2.07097 R14 2.06741 0.00186 -0.00144 0.00741 0.00598 2.07338 R15 2.94107 0.00045 0.01859 -0.01112 0.00526 2.94633 R16 2.66364 0.00635 -0.00501 0.02630 0.02103 2.68468 R17 2.06196 0.00312 0.00011 0.01034 0.01045 2.07241 R18 2.67778 0.00644 -0.00322 0.02235 0.01922 2.69700 R19 2.72786 -0.00673 -0.08923 0.04568 -0.04319 2.68467 R20 2.66255 -0.00169 -0.03727 0.02922 -0.00759 2.65496 R21 2.09300 -0.00628 -0.00825 -0.00946 -0.01772 2.07529 R22 2.08262 -0.00209 -0.00227 -0.00259 -0.00486 2.07776 R23 2.07710 -0.00597 -0.00109 -0.01709 -0.01817 2.05893 R24 2.56198 -0.00157 0.01364 -0.04859 -0.03178 2.53019 R25 2.07671 -0.00589 -0.00125 -0.01665 -0.01790 2.05880 A1 1.88721 0.00142 0.00251 0.01784 0.01997 1.90719 A2 1.91462 -0.00174 -0.00796 -0.00764 -0.01535 1.89927 A3 1.94161 -0.00117 0.00213 -0.01727 -0.01448 1.92714 A4 1.95358 -0.00060 0.00657 -0.01834 -0.01209 1.94149 A5 1.98910 -0.00053 0.00667 -0.01539 -0.00946 1.97964 A6 1.77612 0.00248 -0.01074 0.04012 0.03005 1.80616 A7 1.88246 0.00111 0.00109 0.01808 0.01872 1.90119 A8 1.91666 -0.00304 -0.01145 -0.01692 -0.02832 1.88834 A9 1.93886 -0.00075 0.00316 -0.01621 -0.01219 1.92666 A10 1.94938 0.00013 0.00886 -0.01497 -0.00615 1.94323 A11 1.99051 -0.00032 0.00737 -0.01224 -0.00567 1.98484 A12 1.78501 0.00270 -0.00977 0.04096 0.03153 1.81655 A13 1.90652 -0.00051 -0.00425 -0.00020 -0.00442 1.90209 A14 1.89144 0.00034 -0.00336 0.01010 0.00686 1.89830 A15 1.91400 0.00054 0.00546 -0.00347 0.00164 1.91565 A16 1.86312 0.00036 0.00080 0.00351 0.00424 1.86736 A17 1.96085 -0.00011 0.00118 -0.01007 -0.00906 1.95179 A18 1.92612 -0.00062 -0.00020 0.00104 0.00120 1.92732 A19 1.92045 0.00100 0.00715 -0.00773 -0.00091 1.91954 A20 1.90226 -0.00029 -0.00382 -0.00020 -0.00392 1.89834 A21 1.89038 -0.00023 -0.00501 0.01167 0.00666 1.89704 A22 1.95916 -0.00064 -0.00046 -0.00938 -0.01010 1.94906 A23 1.92374 -0.00025 0.00085 0.00342 0.00472 1.92846 A24 1.86588 0.00039 0.00084 0.00329 0.00406 1.86994 A25 1.90352 0.00034 -0.00038 0.00820 0.00797 1.91148 A26 1.89785 0.00077 0.00513 0.00319 0.00846 1.90631 A27 1.92829 0.00274 -0.00001 0.02768 0.02843 1.95672 A28 1.95136 -0.00100 0.00159 -0.01381 -0.01248 1.93889 A29 1.92771 0.00012 0.00648 -0.01954 -0.01367 1.91403 A30 1.85474 -0.00295 -0.01296 -0.00516 -0.01903 1.83571 A31 1.92567 -0.00118 0.00214 -0.01382 -0.01239 1.91328 A32 1.90652 0.00011 -0.00083 -0.00035 -0.00117 1.90535 A33 2.01058 -0.00055 0.00080 -0.02154 -0.02070 1.98988 A34 1.94538 -0.00025 0.00344 -0.00400 -0.00001 1.94537 A35 1.82355 0.00084 -0.00524 0.01167 0.00591 1.82946 A36 1.85052 0.00112 -0.00031 0.02967 0.02958 1.88011 A37 1.91066 0.00158 -0.00192 0.01701 0.01486 1.92552 A38 1.94244 -0.00249 -0.02298 0.01156 -0.01127 1.93117 A39 1.88740 0.00318 0.04233 -0.03057 0.01207 1.89947 A40 1.93855 -0.00239 -0.07221 0.04822 -0.02447 1.91408 A41 1.79497 0.01086 0.06011 0.05353 0.11664 1.91160 A42 1.91989 -0.00265 0.02418 -0.05092 -0.02498 1.89492 A43 1.95556 -0.00377 -0.06370 0.04365 -0.02541 1.93015 A44 1.96306 -0.00422 0.00492 -0.05499 -0.04959 1.91346 A45 2.10638 -0.00128 0.01523 0.02613 0.02353 2.12991 A46 1.99342 -0.00040 0.00452 0.00214 0.00498 1.99840 A47 2.00439 0.00555 0.03329 0.06767 0.08507 2.08947 A48 1.99336 0.00067 0.00718 0.00071 0.00661 1.99997 A49 2.10533 -0.00214 0.01336 0.02384 0.01912 2.12445 A50 2.00132 0.00544 0.03269 0.07113 0.08845 2.08977 D1 -1.01421 -0.00076 -0.00075 -0.02077 -0.02148 -1.03570 D2 1.00939 -0.00042 -0.00402 -0.01115 -0.01507 0.99432 D3 3.11300 -0.00064 -0.00303 -0.00579 -0.00838 3.10462 D4 1.12071 -0.00167 0.00405 -0.03671 -0.03333 1.08737 D5 -3.13887 -0.00133 0.00078 -0.02709 -0.02692 3.11739 D6 -1.03527 -0.00155 0.00177 -0.02173 -0.02023 -1.05550 D7 3.07219 -0.00030 -0.01234 -0.00213 -0.01366 3.05853 D8 -1.18739 0.00004 -0.01561 0.00749 -0.00725 -1.19464 D9 0.91621 -0.00019 -0.01462 0.01285 -0.00056 0.91565 D10 1.03046 0.00035 -0.00561 0.00623 0.00083 1.03128 D11 -3.10844 -0.00067 -0.00047 -0.00805 -0.00795 -3.11639 D12 -1.02860 0.00049 -0.00095 0.01565 0.01546 -1.01314 D13 3.12538 0.00057 -0.00347 0.01167 0.00794 3.13332 D14 -1.01352 -0.00044 0.00167 -0.00262 -0.00084 -1.01436 D15 1.06633 0.00071 0.00119 0.02109 0.02257 1.08890 D16 -1.02706 0.00115 0.00133 0.00856 0.00873 -1.01833 D17 1.11723 0.00013 0.00648 -0.00573 -0.00005 1.11718 D18 -3.08611 0.00129 0.00599 0.01798 0.02336 -3.06275 D19 -0.96337 0.00014 0.01417 -0.02134 -0.00782 -0.97118 D20 2.82509 -0.00809 -0.06755 -0.19559 -0.26263 2.56245 D21 -3.10245 -0.00044 0.00445 -0.02010 -0.01605 -3.11850 D22 0.68600 -0.00867 -0.07726 -0.19435 -0.27087 0.41513 D23 1.07464 -0.00103 -0.00008 -0.01589 -0.01582 1.05883 D24 -1.42009 -0.00926 -0.08179 -0.19015 -0.27063 -1.69072 D25 -3.11323 0.00002 0.00148 -0.00342 -0.00241 -3.11564 D26 1.01468 0.00035 -0.00012 0.01348 0.01332 1.02800 D27 -1.00933 0.00017 0.00376 0.00334 0.00698 -1.00235 D28 1.04192 0.00100 -0.00316 0.01379 0.01072 1.05264 D29 -1.11335 0.00134 -0.00476 0.03069 0.02645 -1.08690 D30 -3.13736 0.00115 -0.00087 0.02055 0.02011 -3.11724 D31 -0.91991 -0.00011 0.01355 -0.01706 -0.00471 -0.92462 D32 -3.07518 0.00022 0.01195 -0.00016 0.01101 -3.06416 D33 1.18400 0.00004 0.01583 -0.01030 0.00468 1.18868 D34 3.11113 -0.00047 -0.00228 -0.01950 -0.02211 3.08902 D35 -1.04004 -0.00101 0.00258 -0.02936 -0.02716 -1.06720 D36 0.98915 -0.00258 -0.01005 -0.01816 -0.02887 0.96028 D37 1.02351 0.00008 -0.00191 -0.02135 -0.02313 1.00037 D38 -3.12766 -0.00046 0.00295 -0.03121 -0.02819 3.12734 D39 -1.09847 -0.00204 -0.00968 -0.02001 -0.02990 -1.12837 D40 -1.11221 -0.00125 -0.00937 -0.02409 -0.03257 -1.14477 D41 1.01982 -0.00179 -0.00451 -0.03395 -0.03762 0.98220 D42 3.04901 -0.00336 -0.01714 -0.02274 -0.03933 3.00967 D43 -2.82379 0.00758 0.06670 0.19419 0.26077 -2.56302 D44 0.95702 -0.00056 -0.01565 0.01895 0.00392 0.96094 D45 -0.69207 0.00823 0.07573 0.19657 0.27192 -0.42015 D46 3.08874 0.00009 -0.00662 0.02133 0.01506 3.10381 D47 1.41540 0.00997 0.08405 0.19866 0.28210 1.69750 D48 -1.08698 0.00183 0.00170 0.02342 0.02524 -1.06173 D49 0.00346 -0.00020 -0.00023 0.00366 0.00334 0.00680 D50 2.12515 -0.00030 -0.00038 -0.00841 -0.00903 2.11612 D51 -2.08022 -0.00038 0.00096 -0.00805 -0.00731 -2.08753 D52 -2.12026 0.00014 0.00057 0.01315 0.01386 -2.10639 D53 0.00143 0.00004 0.00042 0.00108 0.00149 0.00293 D54 2.07925 -0.00004 0.00175 0.00144 0.00321 2.08246 D55 2.08588 0.00017 -0.00107 0.01458 0.01361 2.09949 D56 -2.07561 0.00007 -0.00123 0.00251 0.00124 -2.07437 D57 0.00220 -0.00001 0.00011 0.00287 0.00295 0.00516 D58 0.00727 0.00089 0.00324 0.01612 0.01944 0.02672 D59 -2.11413 0.00174 0.00054 0.02879 0.02936 -2.08477 D60 2.17807 0.00009 0.00215 -0.01042 -0.00867 2.16939 D61 2.10999 0.00120 0.00710 0.01979 0.02707 2.13706 D62 -0.01141 0.00204 0.00439 0.03246 0.03699 0.02558 D63 -2.00240 0.00039 0.00601 -0.00675 -0.00104 -2.00344 D64 -2.06866 -0.00111 0.00766 -0.01530 -0.00787 -2.07653 D65 2.09312 -0.00026 0.00495 -0.00263 0.00204 2.09516 D66 0.10213 -0.00191 0.00657 -0.04184 -0.03599 0.06614 D67 -2.13171 0.00237 0.00176 0.02873 0.03156 -2.10014 D68 2.04387 0.00006 -0.00195 0.01311 0.01189 2.05576 D69 -0.07586 0.00302 0.00031 0.04413 0.04542 -0.03044 D70 2.02301 -0.00138 -0.01187 0.00092 -0.01044 2.01257 D71 -0.09246 -0.00018 -0.01132 0.02261 0.01275 -0.07971 D72 -2.14956 -0.00078 -0.01265 0.00857 -0.00374 -2.15330 D73 0.02130 -0.00321 -0.00665 -0.03099 -0.03909 -0.01779 D74 -2.08696 -0.00053 -0.02533 0.02204 -0.00141 -2.08837 D75 2.09254 -0.00070 -0.03805 0.03202 0.00169 2.09423 D76 0.04969 0.00195 0.01208 0.00208 0.01445 0.06413 D77 2.16952 -0.00059 -0.03559 0.01108 -0.02281 2.14671 D78 -1.91637 -0.01094 -0.05857 -0.06740 -0.12010 -2.03647 D79 0.00275 0.00019 0.00085 0.00400 0.00491 0.00766 D80 2.53700 0.00514 0.06901 0.15145 0.22864 2.76564 D81 -2.53799 -0.00504 -0.06883 -0.14674 -0.22317 -2.76116 D82 -0.00374 -0.00008 -0.00066 0.00071 0.00055 -0.00318 Item Value Threshold Converged? Maximum Force 0.010939 0.000450 NO RMS Force 0.002965 0.000300 NO Maximum Displacement 0.338364 0.001800 NO RMS Displacement 0.062371 0.001200 NO Predicted change in Energy=-1.779441D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.894251 2.717367 2.188219 2 6 0 -2.954101 5.087641 2.257655 3 6 0 -1.702631 3.416126 0.825277 4 1 0 -0.632360 3.459083 0.594111 5 1 0 -2.174194 2.805692 0.046753 6 6 0 -2.339808 4.826440 0.866035 7 1 0 -1.604006 5.608907 0.653267 8 1 0 -3.129996 4.912394 0.111556 9 1 0 -3.422495 6.077480 2.259114 10 1 0 -1.474491 1.707281 2.138703 11 6 0 -1.810994 4.997564 3.320600 12 1 0 -2.214205 5.233147 4.313446 13 6 0 -1.193987 3.566026 3.290862 14 1 0 -1.304480 3.061302 4.258194 15 8 0 -0.733034 5.873494 3.022181 16 8 0 0.199965 3.773904 3.066026 17 6 0 0.470086 5.136525 2.855859 18 1 0 1.210227 5.464844 3.597768 19 1 0 0.864583 5.300742 1.842788 20 6 0 -3.898407 3.966352 2.636332 21 1 0 -4.790539 4.140201 3.237141 22 6 0 -3.353607 2.743968 2.595346 23 1 0 -3.804208 1.932149 3.165309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.597364 0.000000 3 C 1.543566 2.532162 0.000000 4 H 2.164184 3.287865 1.095794 0.000000 5 H 2.161492 3.271640 1.095947 1.761753 0.000000 6 C 2.528810 1.543433 1.548109 2.204311 2.186795 7 H 3.286537 2.160679 2.201727 2.359944 2.924207 8 H 3.264619 2.160414 2.187598 2.929703 2.314293 9 H 3.692007 1.095070 3.478020 4.172900 4.142148 10 H 1.094954 3.691913 2.167323 2.482692 2.464213 11 C 2.547257 1.563540 2.956235 3.345122 3.956550 12 H 3.308792 2.189725 3.966181 4.413953 4.909053 13 C 1.557695 2.545747 2.521964 2.756688 3.473206 14 H 2.179659 3.290813 3.474096 3.746395 4.307896 15 O 3.464831 2.476934 3.435864 3.425644 4.510158 16 O 2.504507 3.511054 2.961222 2.627211 3.961070 17 C 3.447921 3.476390 3.435656 3.024020 4.507336 18 H 4.378726 4.390878 4.513169 4.054646 5.579884 19 H 3.795301 3.847059 3.343305 2.681741 4.322636 20 C 2.403624 1.514067 2.898983 3.885235 3.320536 21 H 3.393107 2.286819 3.984539 4.973930 4.336444 22 C 1.515315 2.401341 2.512104 3.452755 2.808941 23 H 2.284558 3.391702 3.477724 4.359267 3.625660 6 7 8 9 10 6 C 0.000000 7 H 1.094956 0.000000 8 H 1.095912 1.762733 0.000000 9 H 2.162864 2.470872 2.460688 0.000000 10 H 3.478162 4.176838 4.137967 4.786215 0.000000 11 C 2.516708 2.744312 3.470588 2.211313 3.512275 12 H 3.473590 3.729671 4.312474 2.528466 4.208136 13 C 2.963332 3.361307 3.958387 3.512571 2.204787 14 H 3.961610 4.424421 4.894247 4.192807 2.520817 15 O 2.885656 2.537785 3.891128 2.803049 4.322918 16 O 3.521114 3.527457 4.594964 4.368042 2.816853 17 C 3.457030 3.062092 4.532331 4.048912 4.006919 18 H 4.524674 4.075628 5.594319 4.861011 4.843125 19 H 3.383360 2.757509 4.370885 4.376721 4.297882 20 C 2.510564 3.448885 2.803558 2.196735 3.350583 21 H 3.478384 4.357465 3.622563 2.565371 4.256975 22 C 2.890501 3.878228 3.304737 3.351133 2.194156 23 H 3.975934 4.966869 4.319933 4.260359 2.555791 11 12 13 14 15 11 C 0.000000 12 H 1.097188 0.000000 13 C 1.559129 2.205859 0.000000 14 H 2.210147 2.355326 1.096670 0.000000 15 O 1.420670 2.066706 2.368349 3.124532 0.000000 16 O 2.367722 3.084423 1.427189 2.047540 2.297975 17 C 2.332085 3.056029 2.329128 3.069557 1.420664 18 H 3.069682 3.506082 3.078952 3.540752 2.067500 19 H 3.071572 3.948120 3.056774 3.943870 2.066735 20 C 2.426708 2.693328 2.811149 3.190299 3.715596 21 H 3.101569 2.998410 3.642492 3.789350 4.417449 22 C 2.825658 3.232045 2.413189 2.657947 4.104086 23 H 3.659752 3.839650 3.081975 2.952630 4.998679 16 17 18 19 20 16 O 0.000000 17 C 1.404945 0.000000 18 H 2.040259 1.098194 0.000000 19 H 2.066219 1.099503 1.796205 0.000000 20 C 4.125327 4.527828 5.409988 5.009628 0.000000 21 H 5.006854 5.367701 6.155804 5.938979 1.089539 22 C 3.729636 4.518055 5.407087 4.989645 1.338921 23 H 4.408551 5.351016 6.149106 5.907121 2.103966 21 22 23 21 H 0.000000 22 C 2.103839 0.000000 23 H 2.419401 1.089472 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.805577 -1.300122 0.082383 2 6 0 0.842318 1.292919 -0.062820 3 6 0 0.712527 -0.695533 1.499567 4 1 0 -0.200744 -1.059882 1.983250 5 1 0 1.557485 -1.060281 2.094635 6 6 0 0.740385 0.849853 1.412134 7 1 0 -0.157213 1.296050 1.852764 8 1 0 1.601686 1.249627 1.959277 9 1 0 0.887561 2.386316 -0.102991 10 1 0 0.823356 -2.392461 0.155899 11 6 0 -0.409424 0.746926 -0.824194 12 1 0 -0.386492 1.095085 -1.864425 13 6 0 -0.414059 -0.810609 -0.753845 14 1 0 -0.367470 -1.257585 -1.754208 15 8 0 -1.626039 1.150561 -0.211633 16 8 0 -1.679733 -1.146648 -0.186382 17 6 0 -2.380704 0.013503 0.183162 18 1 0 -3.350026 0.015796 -0.333017 19 1 0 -2.541178 0.038410 1.270606 20 6 0 2.011907 0.609615 -0.739250 21 1 0 2.592286 1.097208 -1.521879 22 6 0 1.995841 -0.726849 -0.659783 23 1 0 2.560723 -1.317819 -1.379929 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9978512 1.1735885 1.0796715 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 676.0626391335 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.49D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 2\exo_Initial product_631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999945 -0.002143 0.009785 0.003132 Ang= -1.20 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.575889282 A.U. after 12 cycles NFock= 12 Conv=0.65D-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 0.000040015 -0.001499043 -0.002551442 2 6 -0.000047435 0.000814956 -0.000958780 3 6 -0.001057373 -0.001479946 -0.002614918 4 1 -0.000596873 0.000332799 0.000448105 5 1 0.001009957 -0.000002332 0.000277767 6 6 -0.001784197 0.000696624 -0.003381944 7 1 -0.000218201 -0.000590162 0.000218050 8 1 0.000634248 0.000503169 0.000231867 9 1 -0.000029754 -0.000613150 0.003847891 10 1 -0.000154276 0.000217219 0.003381724 11 6 -0.002738065 -0.002628863 -0.003982187 12 1 0.001610710 0.001854397 -0.000536422 13 6 0.001304782 0.001257304 0.000909607 14 1 0.000585015 0.000340210 -0.000769880 15 8 0.003724038 0.000846129 0.000248893 16 8 -0.002227387 -0.006208883 -0.002228611 17 6 -0.003854466 0.003078804 0.003121199 18 1 0.001212456 0.002091820 -0.000006283 19 1 -0.000367146 0.000112809 -0.000704777 20 6 0.003996808 0.001872936 0.011995136 21 1 -0.004612149 0.003378281 -0.009434815 22 6 0.004500111 0.000752189 0.012086116 23 1 -0.000930817 -0.005127269 -0.009596295 ------------------------------------------------------------------- Cartesian Forces: Max 0.012086116 RMS 0.003366170 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005577640 RMS 0.001434932 Search for a local minimum. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -1.68D-02 DEPred=-1.78D-02 R= 9.44D-01 TightC=F SS= 1.41D+00 RLast= 7.93D-01 DXNew= 1.4270D+00 2.3792D+00 Trust test= 9.44D-01 RLast= 7.93D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00487 0.00579 0.00709 0.00798 0.01021 Eigenvalues --- 0.01267 0.02081 0.02975 0.03291 0.03590 Eigenvalues --- 0.04278 0.04523 0.04565 0.05080 0.05149 Eigenvalues --- 0.05151 0.05177 0.05705 0.06457 0.07076 Eigenvalues --- 0.07507 0.07748 0.07928 0.07951 0.07979 Eigenvalues --- 0.08384 0.08619 0.08851 0.09690 0.10549 Eigenvalues --- 0.10942 0.12032 0.12471 0.13460 0.14720 Eigenvalues --- 0.16305 0.16899 0.19299 0.22385 0.24438 Eigenvalues --- 0.25850 0.26357 0.27200 0.27667 0.29500 Eigenvalues --- 0.29598 0.29847 0.31441 0.31462 0.31578 Eigenvalues --- 0.31579 0.31582 0.31582 0.31583 0.31638 Eigenvalues --- 0.33925 0.36460 0.36740 0.37230 0.37236 Eigenvalues --- 0.37690 0.39151 0.42341 RFO step: Lambda=-8.52471518D-03 EMin= 4.87377805D-03 Quartic linear search produced a step of 0.82736. Iteration 1 RMS(Cart)= 0.04981315 RMS(Int)= 0.03598346 Iteration 2 RMS(Cart)= 0.02806710 RMS(Int)= 0.00647827 Iteration 3 RMS(Cart)= 0.00180926 RMS(Int)= 0.00617591 Iteration 4 RMS(Cart)= 0.00000865 RMS(Int)= 0.00617591 Iteration 5 RMS(Cart)= 0.00000012 RMS(Int)= 0.00617591 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91692 0.00121 0.00098 0.01007 0.01033 2.92725 R2 2.06916 -0.00041 0.00605 -0.00536 0.00070 2.06986 R3 2.94362 -0.00053 -0.00304 -0.00321 -0.00770 2.93591 R4 2.86353 -0.00058 -0.00609 0.00052 -0.00277 2.86076 R5 2.91667 0.00190 -0.00038 0.01311 0.01210 2.92877 R6 2.06938 -0.00054 0.00650 -0.00643 0.00007 2.06945 R7 2.95466 -0.00164 -0.00396 -0.01153 -0.01722 2.93744 R8 2.86117 -0.00050 -0.00649 0.00276 -0.00100 2.86017 R9 2.07075 -0.00066 0.00945 -0.00960 -0.00015 2.07060 R10 2.07104 -0.00063 0.00978 -0.00975 0.00003 2.07107 R11 2.92550 0.00006 -0.00833 0.01405 0.00372 2.92922 R12 2.06917 -0.00061 0.00934 -0.00922 0.00011 2.06928 R13 2.07097 -0.00058 0.00981 -0.00940 0.00041 2.07138 R14 2.07338 -0.00068 0.00495 -0.00591 -0.00096 2.07242 R15 2.94633 0.00152 0.00435 -0.00816 -0.00817 2.93816 R16 2.68468 0.00089 0.01740 -0.00675 0.01072 2.69540 R17 2.07241 -0.00089 0.00864 -0.01007 -0.00142 2.07098 R18 2.69700 -0.00197 0.01590 -0.01785 -0.00181 2.69519 R19 2.68467 -0.00317 -0.03574 0.03698 0.00093 2.68559 R20 2.65496 0.00449 -0.00628 0.03805 0.03149 2.68645 R21 2.07529 0.00144 -0.01466 0.01839 0.00373 2.07902 R22 2.07776 0.00053 -0.00402 0.00512 0.00110 2.07886 R23 2.05893 -0.00089 -0.01504 0.00634 -0.00870 2.05023 R24 2.53019 0.00558 -0.02630 0.04532 0.02575 2.55595 R25 2.05880 -0.00081 -0.01481 0.00656 -0.00825 2.05055 A1 1.90719 0.00058 0.01652 0.00689 0.02346 1.93065 A2 1.89927 -0.00065 -0.01270 0.00560 -0.00667 1.89260 A3 1.92714 -0.00031 -0.01198 -0.01101 -0.02227 1.90486 A4 1.94149 -0.00011 -0.01000 -0.00448 -0.01602 1.92547 A5 1.97964 -0.00068 -0.00783 -0.00465 -0.01420 1.96544 A6 1.80616 0.00116 0.02486 0.00772 0.03542 1.84158 A7 1.90119 0.00068 0.01549 0.01277 0.02823 1.92941 A8 1.88834 -0.00050 -0.02343 0.01801 -0.00503 1.88331 A9 1.92666 -0.00050 -0.01009 -0.01407 -0.02331 1.90336 A10 1.94323 -0.00035 -0.00509 -0.01050 -0.01705 1.92618 A11 1.98484 -0.00073 -0.00469 -0.01177 -0.01819 1.96664 A12 1.81655 0.00139 0.02609 0.00629 0.03508 1.85162 A13 1.90209 -0.00012 -0.00366 -0.00143 -0.00488 1.89722 A14 1.89830 -0.00016 0.00568 0.00109 0.00697 1.90527 A15 1.91565 0.00033 0.00136 0.00038 0.00080 1.91645 A16 1.86736 -0.00004 0.00350 -0.00514 -0.00172 1.86564 A17 1.95179 -0.00052 -0.00750 -0.00396 -0.01213 1.93966 A18 1.92732 0.00049 0.00100 0.00897 0.01105 1.93837 A19 1.91954 -0.00003 -0.00075 -0.00427 -0.00593 1.91361 A20 1.89834 -0.00012 -0.00324 -0.00024 -0.00327 1.89507 A21 1.89704 0.00019 0.00551 0.00499 0.01066 1.90770 A22 1.94906 -0.00033 -0.00835 -0.00084 -0.00999 1.93907 A23 1.92846 0.00040 0.00391 0.00518 0.01028 1.93874 A24 1.86994 -0.00011 0.00336 -0.00467 -0.00138 1.86856 A25 1.91148 0.00037 0.00659 0.00182 0.00865 1.92013 A26 1.90631 0.00025 0.00700 0.00000 0.00665 1.91296 A27 1.95672 -0.00029 0.02352 -0.01326 0.01021 1.96693 A28 1.93889 0.00014 -0.01032 0.01553 0.00488 1.94377 A29 1.91403 -0.00087 -0.01131 -0.02482 -0.03660 1.87743 A30 1.83571 0.00041 -0.01575 0.02169 0.00593 1.84164 A31 1.91328 0.00016 -0.01025 0.00895 -0.00176 1.91152 A32 1.90535 0.00014 -0.00097 0.00671 0.00594 1.91129 A33 1.98988 -0.00093 -0.01713 -0.00589 -0.02307 1.96681 A34 1.94537 0.00016 -0.00001 0.00381 0.00378 1.94915 A35 1.82946 0.00044 0.00489 0.00233 0.00714 1.83661 A36 1.88011 0.00004 0.02448 -0.01639 0.00796 1.88806 A37 1.92552 -0.00074 0.01229 -0.01566 -0.00360 1.92192 A38 1.93117 -0.00152 -0.00933 0.00313 -0.00631 1.92485 A39 1.89947 0.00149 0.00998 -0.00920 -0.00064 1.89883 A40 1.91408 -0.00072 -0.02025 0.05173 0.03135 1.94543 A41 1.91160 -0.00130 0.09650 -0.11948 -0.02311 1.88849 A42 1.89492 0.00156 -0.02066 0.03218 0.01114 1.90606 A43 1.93015 -0.00064 -0.02103 0.02754 0.00433 1.93448 A44 1.91346 -0.00036 -0.04103 0.01908 -0.02261 1.89085 A45 2.12991 -0.00179 0.01947 0.01248 -0.00428 2.12563 A46 1.99840 -0.00049 0.00412 -0.00470 -0.00407 1.99433 A47 2.08947 0.00356 0.07039 0.03806 0.07301 2.16248 A48 1.99997 -0.00073 0.00547 -0.00888 -0.00626 1.99371 A49 2.12445 -0.00145 0.01582 0.01904 -0.00108 2.12337 A50 2.08977 0.00347 0.07318 0.03668 0.07502 2.16479 D1 -1.03570 -0.00026 -0.01777 0.00375 -0.01381 -1.04951 D2 0.99432 -0.00046 -0.01247 -0.00256 -0.01472 0.97960 D3 3.10462 0.00025 -0.00693 0.00935 0.00380 3.10842 D4 1.08737 -0.00044 -0.02758 0.00598 -0.02326 1.06411 D5 3.11739 -0.00064 -0.02227 -0.00033 -0.02416 3.09323 D6 -1.05550 0.00006 -0.01674 0.01157 -0.00565 -1.06115 D7 3.05853 0.00041 -0.01130 0.01244 0.00342 3.06194 D8 -1.19464 0.00021 -0.00600 0.00613 0.00252 -1.19213 D9 0.91565 0.00092 -0.00046 0.01803 0.02103 0.93668 D10 1.03128 -0.00010 0.00068 0.00015 0.00168 1.03296 D11 -3.11639 0.00029 -0.00658 0.01488 0.00908 -3.10731 D12 -1.01314 -0.00017 0.01279 -0.00521 0.00817 -1.00497 D13 3.13332 0.00013 0.00657 0.00955 0.01647 -3.13340 D14 -1.01436 0.00051 -0.00070 0.02428 0.02387 -0.99049 D15 1.08890 0.00005 0.01867 0.00420 0.02295 1.11185 D16 -1.01833 -0.00004 0.00722 0.00634 0.01233 -1.00600 D17 1.11718 0.00035 -0.00004 0.02108 0.01973 1.13691 D18 -3.06275 -0.00012 0.01933 0.00099 0.01882 -3.04393 D19 -0.97118 -0.00058 -0.00647 -0.01509 -0.02385 -0.99503 D20 2.56245 -0.00489 -0.21729 -0.14993 -0.36284 2.19962 D21 -3.11850 -0.00061 -0.01328 -0.01239 -0.02770 3.13699 D22 0.41513 -0.00492 -0.22410 -0.14723 -0.36669 0.04845 D23 1.05883 -0.00086 -0.01309 -0.00945 -0.02323 1.03560 D24 -1.69072 -0.00517 -0.22391 -0.14429 -0.36222 -2.05294 D25 -3.11564 -0.00024 -0.00199 -0.00533 -0.00872 -3.12437 D26 1.02800 0.00026 0.01102 -0.00142 0.00938 1.03738 D27 -1.00235 0.00035 0.00578 0.00154 0.00699 -0.99535 D28 1.05264 0.00008 0.00887 -0.01096 -0.00169 1.05096 D29 -1.08690 0.00058 0.02188 -0.00705 0.01642 -1.07048 D30 -3.11724 0.00067 0.01664 -0.00409 0.01403 -3.10321 D31 -0.92462 -0.00103 -0.00390 -0.02097 -0.02837 -0.95299 D32 -3.06416 -0.00053 0.00911 -0.01705 -0.01027 -3.07443 D33 1.18868 -0.00044 0.00387 -0.01410 -0.01265 1.17602 D34 3.08902 -0.00074 -0.01829 -0.00560 -0.02461 3.06441 D35 -1.06720 -0.00018 -0.02247 0.01472 -0.00866 -1.07586 D36 0.96028 0.00031 -0.02389 0.03358 0.00907 0.96935 D37 1.00037 -0.00105 -0.01914 -0.02647 -0.04584 0.95453 D38 3.12734 -0.00049 -0.02332 -0.00615 -0.02989 3.09744 D39 -1.12837 -0.00001 -0.02474 0.01271 -0.01216 -1.14053 D40 -1.14477 -0.00084 -0.02694 -0.01042 -0.03614 -1.18091 D41 0.98220 -0.00028 -0.03113 0.00990 -0.02020 0.96200 D42 3.00967 0.00020 -0.03254 0.02876 -0.00246 3.00721 D43 -2.56302 0.00498 0.21575 0.15720 0.36866 -2.19437 D44 0.96094 0.00061 0.00324 0.02090 0.02642 0.98736 D45 -0.42015 0.00497 0.22497 0.15469 0.37510 -0.04505 D46 3.10381 0.00059 0.01246 0.01839 0.03287 3.13668 D47 1.69750 0.00505 0.23340 0.13939 0.36697 2.06447 D48 -1.06173 0.00068 0.02089 0.00308 0.02474 -1.03699 D49 0.00680 0.00017 0.00277 0.00278 0.00545 0.01225 D50 2.11612 -0.00022 -0.00747 -0.00098 -0.00908 2.10704 D51 -2.08753 -0.00030 -0.00605 -0.00397 -0.01056 -2.09809 D52 -2.10639 0.00043 0.01147 0.00694 0.01895 -2.08744 D53 0.00293 0.00004 0.00123 0.00317 0.00442 0.00734 D54 2.08246 -0.00004 0.00265 0.00019 0.00294 2.08539 D55 2.09949 0.00049 0.01126 0.01001 0.02171 2.12121 D56 -2.07437 0.00010 0.00103 0.00624 0.00718 -2.06719 D57 0.00516 0.00002 0.00244 0.00326 0.00570 0.01086 D58 0.02672 0.00018 0.01609 -0.01200 0.00408 0.03079 D59 -2.08477 -0.00020 0.02429 -0.02894 -0.00469 -2.08946 D60 2.16939 -0.00058 -0.00717 -0.01278 -0.02014 2.14926 D61 2.13706 0.00090 0.02240 0.00017 0.02256 2.15962 D62 0.02558 0.00051 0.03060 -0.01677 0.01379 0.03937 D63 -2.00344 0.00013 -0.00086 -0.00061 -0.00165 -2.00510 D64 -2.07653 0.00017 -0.00651 -0.00860 -0.01500 -2.09154 D65 2.09516 -0.00022 0.00169 -0.02554 -0.02377 2.07139 D66 0.06614 -0.00059 -0.02978 -0.00938 -0.03922 0.02693 D67 -2.10014 -0.00017 0.02611 -0.01738 0.00919 -2.09095 D68 2.05576 0.00017 0.00984 0.00663 0.01698 2.07274 D69 -0.03044 0.00022 0.03758 -0.01117 0.02650 -0.00395 D70 2.01257 0.00094 -0.00864 0.03759 0.02889 2.04146 D71 -0.07971 0.00097 0.01055 0.02834 0.03918 -0.04053 D72 -2.15330 0.00055 -0.00309 0.03058 0.02719 -2.12611 D73 -0.01779 0.00035 -0.03234 0.02943 -0.00321 -0.02100 D74 -2.08837 -0.00200 -0.00117 -0.03431 -0.03544 -2.12381 D75 2.09423 -0.00031 0.00140 -0.01556 -0.01221 2.08202 D76 0.06413 -0.00080 0.01195 -0.03645 -0.02446 0.03967 D77 2.14671 0.00010 -0.01887 0.03918 0.01989 2.16660 D78 -2.03647 0.00025 -0.09936 0.09974 0.00173 -2.03473 D79 0.00766 -0.00004 0.00406 -0.00298 0.00109 0.00875 D80 2.76564 0.00301 0.18916 0.12495 0.33021 3.09585 D81 -2.76116 -0.00306 -0.18464 -0.13008 -0.33059 -3.09174 D82 -0.00318 -0.00001 0.00046 -0.00215 -0.00146 -0.00464 Item Value Threshold Converged? Maximum Force 0.005578 0.000450 NO RMS Force 0.001435 0.000300 NO Maximum Displacement 0.497991 0.001800 NO RMS Displacement 0.075589 0.001200 NO Predicted change in Energy=-9.208715D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.889125 2.717425 2.247645 2 6 0 -2.945680 5.087704 2.313224 3 6 0 -1.718713 3.404966 0.870054 4 1 0 -0.649916 3.461411 0.635370 5 1 0 -2.182030 2.781409 0.096980 6 6 0 -2.358585 4.816384 0.904784 7 1 0 -1.617572 5.590779 0.680566 8 1 0 -3.154701 4.906876 0.156782 9 1 0 -3.417494 6.075301 2.349250 10 1 0 -1.471051 1.705223 2.227890 11 6 0 -1.781472 5.006689 3.340014 12 1 0 -2.144338 5.271162 4.340558 13 6 0 -1.166248 3.578926 3.319557 14 1 0 -1.245996 3.089714 4.296974 15 8 0 -0.706822 5.889848 3.024399 16 8 0 0.216936 3.771100 3.029713 17 6 0 0.489789 5.150599 2.821146 18 1 0 1.283378 5.471170 3.512396 19 1 0 0.834005 5.330160 1.791846 20 6 0 -3.901414 3.970825 2.673709 21 1 0 -4.924845 4.169090 2.974320 22 6 0 -3.352847 2.735166 2.633580 23 1 0 -3.882195 1.826702 2.901784 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.595925 0.000000 3 C 1.549035 2.533731 0.000000 4 H 2.165315 3.275752 1.095714 0.000000 5 H 2.171462 3.288448 1.095961 1.760580 0.000000 6 C 2.535605 1.549838 1.550078 2.197290 2.196552 7 H 3.284149 2.163914 2.196341 2.339361 2.924336 8 H 3.281323 2.174081 2.196941 2.931273 2.338220 9 H 3.690740 1.095105 3.493503 4.174840 4.177178 10 H 1.095322 3.690933 2.189562 2.508901 2.490873 11 C 2.538816 1.554427 2.944513 3.314122 3.953427 12 H 3.311645 2.187668 3.963363 4.385991 4.920188 13 C 1.553619 2.540767 2.517051 2.735922 3.471722 14 H 2.179900 3.288792 3.473704 3.728380 4.314065 15 O 3.473537 2.482276 3.440896 3.407053 4.517568 16 O 2.481402 3.499849 2.923169 2.565194 3.916050 17 C 3.450865 3.473383 3.425123 2.988294 4.491409 18 H 4.387195 4.412481 4.501524 4.006749 5.559580 19 H 3.801259 3.823171 3.327527 2.651731 4.297111 20 C 2.408702 1.513537 2.887482 3.871249 3.318211 21 H 3.442525 2.279911 3.910385 4.924076 4.210437 22 C 1.513850 2.408909 2.495806 3.438912 2.794153 23 H 2.278949 3.443486 3.361473 4.272767 3.415985 6 7 8 9 10 6 C 0.000000 7 H 1.095017 0.000000 8 H 1.096128 1.762055 0.000000 9 H 2.189210 2.501796 2.498237 0.000000 10 H 3.495375 4.184880 4.168302 4.785493 0.000000 11 C 2.509904 2.727762 3.468239 2.190916 3.497550 12 H 3.472358 3.711493 4.319435 2.496573 4.199119 13 C 2.963797 3.348957 3.964913 3.498784 2.189842 14 H 3.965626 4.412686 4.907791 4.174058 2.499714 15 O 2.893686 2.532284 3.896354 2.799636 4.327766 16 O 3.498749 3.492154 4.572926 4.356771 2.785690 17 C 3.449257 3.035920 4.521121 4.042848 4.008424 18 H 4.526839 4.055746 5.592415 4.880172 4.839338 19 H 3.353129 2.704274 4.331556 4.352146 4.317821 20 C 2.494872 3.436975 2.787237 2.183637 3.352368 21 H 3.359711 4.268555 3.408263 2.509275 4.307725 22 C 2.882491 3.870395 3.300016 3.352837 2.183237 23 H 3.904816 4.922458 4.189481 4.309505 2.506492 11 12 13 14 15 11 C 0.000000 12 H 1.096680 0.000000 13 C 1.554807 2.205168 0.000000 14 H 2.208461 2.359584 1.095916 0.000000 15 O 1.426344 2.044872 2.374563 3.122644 0.000000 16 O 2.369937 3.089355 1.426232 2.051928 2.311374 17 C 2.334215 3.043316 2.336884 3.072176 1.421154 18 H 3.104636 3.532009 3.101361 3.561549 2.091489 19 H 3.056497 3.920451 3.066224 3.952425 2.050996 20 C 2.451760 2.748923 2.837576 3.234592 3.743134 21 H 3.273545 3.288220 3.820280 4.055662 4.555792 22 C 2.850979 3.287179 2.442071 2.707656 4.135965 23 H 3.836326 4.117587 3.259017 3.239027 5.158216 16 17 18 19 20 16 O 0.000000 17 C 1.421607 0.000000 18 H 2.064103 1.100171 0.000000 19 H 2.084168 1.100084 1.783847 0.000000 20 C 4.138530 4.549315 5.462279 5.004964 0.000000 21 H 5.157458 5.505005 6.366080 5.992552 1.084937 22 C 3.738105 4.542614 5.454596 4.997222 1.352549 23 H 4.538714 5.492635 6.351231 5.979023 2.156305 21 22 23 21 H 0.000000 22 C 2.154859 0.000000 23 H 2.564988 1.085104 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.801110 -1.299608 0.029622 2 6 0 0.827814 1.294366 -0.067402 3 6 0 0.709637 -0.721018 1.463628 4 1 0 -0.212805 -1.083741 1.930665 5 1 0 1.542743 -1.107846 2.061482 6 6 0 0.736149 0.827824 1.407702 7 1 0 -0.169064 1.253913 1.852786 8 1 0 1.589031 1.228045 1.967979 9 1 0 0.865157 2.387410 -0.123210 10 1 0 0.817392 -2.394497 0.055779 11 6 0 -0.423240 0.756933 -0.817250 12 1 0 -0.433924 1.133277 -1.847278 13 6 0 -0.424825 -0.797472 -0.781966 14 1 0 -0.396208 -1.225322 -1.790509 15 8 0 -1.646873 1.153878 -0.201122 16 8 0 -1.667233 -1.157319 -0.181075 17 6 0 -2.387892 0.008361 0.196823 18 1 0 -3.381801 -0.011870 -0.274462 19 1 0 -2.522935 0.048411 1.287852 20 6 0 2.023603 0.635454 -0.720640 21 1 0 2.792991 1.214457 -1.220525 22 6 0 2.013068 -0.715900 -0.664772 23 1 0 2.769728 -1.348353 -1.117451 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0147163 1.1706625 1.0677132 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 675.1634202617 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= 7.27D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 2\exo_Initial product_631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999966 -0.007770 0.002074 -0.002028 Ang= -0.95 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.583740822 A.U. after 12 cycles NFock= 12 Conv=0.56D-08 -V/T= 2.0094 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 -0.000539782 -0.000353831 0.002183562 2 6 0.001026032 0.000619646 0.001534363 3 6 0.000837280 -0.001392284 -0.002593716 4 1 -0.000560583 -0.000195999 0.000226437 5 1 0.000141125 0.000410694 0.000710566 6 6 -0.000801562 0.001429465 -0.002360744 7 1 -0.000382777 -0.000207272 -0.000036576 8 1 0.000399845 -0.000197865 0.000924933 9 1 0.000543529 -0.000508703 0.000698147 10 1 0.000096068 0.000876937 0.000708098 11 6 -0.000360108 0.000632990 0.002867635 12 1 -0.001161733 -0.000660694 -0.000751230 13 6 0.001055350 0.000838696 -0.001942206 14 1 0.000368036 0.000303376 -0.000321929 15 8 0.005490731 -0.002827754 0.000666013 16 8 0.002048263 0.005562459 -0.001538610 17 6 -0.005488299 -0.002291822 -0.001995722 18 1 -0.002904730 0.001126643 0.002489279 19 1 0.000426148 -0.002943389 -0.000833846 20 6 0.007273669 -0.013129299 0.000382256 21 1 -0.001559091 -0.000115804 -0.001125374 22 6 -0.004528753 0.013798881 0.001280576 23 1 -0.001418657 -0.000775071 -0.001171912 ------------------------------------------------------------------- Cartesian Forces: Max 0.013798881 RMS 0.003033315 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012311856 RMS 0.001439467 Search for a local minimum. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -7.85D-03 DEPred=-9.21D-03 R= 8.53D-01 TightC=F SS= 1.41D+00 RLast= 1.04D+00 DXNew= 2.4000D+00 3.1165D+00 Trust test= 8.53D-01 RLast= 1.04D+00 DXMaxT set to 2.40D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00443 0.00504 0.00712 0.00795 0.01097 Eigenvalues --- 0.01126 0.02080 0.02888 0.03284 0.03576 Eigenvalues --- 0.04267 0.04492 0.04578 0.05022 0.05115 Eigenvalues --- 0.05165 0.05176 0.05728 0.06402 0.07022 Eigenvalues --- 0.07520 0.07726 0.07791 0.07895 0.07932 Eigenvalues --- 0.08521 0.08722 0.08846 0.09596 0.10516 Eigenvalues --- 0.10988 0.12110 0.12491 0.15255 0.15852 Eigenvalues --- 0.16223 0.16786 0.19224 0.22370 0.24663 Eigenvalues --- 0.25789 0.26556 0.27172 0.27607 0.29484 Eigenvalues --- 0.29627 0.29852 0.31443 0.31462 0.31578 Eigenvalues --- 0.31580 0.31582 0.31582 0.31583 0.31644 Eigenvalues --- 0.35663 0.36689 0.37058 0.37230 0.37338 Eigenvalues --- 0.37813 0.39214 0.42459 RFO step: Lambda=-2.17955896D-03 EMin= 4.43108470D-03 Quartic linear search produced a step of 0.07221. Iteration 1 RMS(Cart)= 0.02041938 RMS(Int)= 0.00063581 Iteration 2 RMS(Cart)= 0.00047128 RMS(Int)= 0.00044877 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00044877 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92725 0.00090 0.00075 0.00696 0.00767 2.93493 R2 2.06986 -0.00079 0.00005 -0.00363 -0.00358 2.06628 R3 2.93591 -0.00077 -0.00056 -0.00309 -0.00380 2.93211 R4 2.86076 0.00093 -0.00020 0.00087 0.00091 2.86168 R5 2.92877 0.00082 0.00087 0.00770 0.00853 2.93729 R6 2.06945 -0.00067 0.00000 -0.00332 -0.00331 2.06613 R7 2.93744 -0.00136 -0.00124 -0.00600 -0.00737 2.93007 R8 2.86017 0.00088 -0.00007 0.00031 0.00043 2.86060 R9 2.07060 -0.00061 -0.00001 -0.00286 -0.00287 2.06773 R10 2.07107 -0.00079 0.00000 -0.00339 -0.00338 2.06768 R11 2.92922 -0.00021 0.00027 0.00583 0.00597 2.93520 R12 2.06928 -0.00040 0.00001 -0.00216 -0.00216 2.06713 R13 2.07138 -0.00094 0.00003 -0.00381 -0.00379 2.06760 R14 2.07242 -0.00046 -0.00007 -0.00280 -0.00287 2.06955 R15 2.93816 -0.00236 -0.00059 -0.00485 -0.00588 2.93227 R16 2.69540 -0.00070 0.00077 0.00057 0.00135 2.69675 R17 2.07098 -0.00045 -0.00010 -0.00265 -0.00276 2.06823 R18 2.69519 -0.00058 -0.00013 -0.00225 -0.00239 2.69280 R19 2.68559 -0.00468 0.00007 -0.04927 -0.04918 2.63641 R20 2.68645 -0.00569 0.00227 -0.01833 -0.01604 2.67040 R21 2.07902 -0.00020 0.00027 0.00082 0.00109 2.08011 R22 2.07886 0.00043 0.00008 0.00274 0.00282 2.08168 R23 2.05023 0.00114 -0.00063 0.00228 0.00165 2.05188 R24 2.55595 -0.01231 0.00186 -0.04344 -0.04104 2.51491 R25 2.05055 0.00105 -0.00060 0.00210 0.00151 2.05205 A1 1.93065 -0.00055 0.00169 0.00381 0.00550 1.93616 A2 1.89260 0.00124 -0.00048 0.00101 0.00060 1.89320 A3 1.90486 -0.00090 -0.00161 -0.00966 -0.01131 1.89356 A4 1.92547 -0.00047 -0.00116 -0.00950 -0.01078 1.91469 A5 1.96544 0.00087 -0.00103 -0.00033 -0.00142 1.96402 A6 1.84158 -0.00015 0.00256 0.01505 0.01785 1.85943 A7 1.92941 -0.00055 0.00204 0.00525 0.00728 1.93670 A8 1.88331 0.00156 -0.00036 0.00741 0.00717 1.89048 A9 1.90336 -0.00096 -0.00168 -0.01171 -0.01346 1.88989 A10 1.92618 -0.00049 -0.00123 -0.00937 -0.01074 1.91545 A11 1.96664 0.00087 -0.00131 -0.00291 -0.00426 1.96239 A12 1.85162 -0.00038 0.00253 0.01189 0.01464 1.86626 A13 1.89722 0.00027 -0.00035 -0.00035 -0.00065 1.89657 A14 1.90527 0.00017 0.00050 0.00046 0.00096 1.90623 A15 1.91645 -0.00101 0.00006 -0.00669 -0.00672 1.90973 A16 1.86564 -0.00011 -0.00012 0.00231 0.00217 1.86781 A17 1.93966 0.00050 -0.00088 0.00241 0.00148 1.94114 A18 1.93837 0.00020 0.00080 0.00205 0.00292 1.94130 A19 1.91361 -0.00097 -0.00043 -0.00625 -0.00678 1.90683 A20 1.89507 0.00037 -0.00024 0.00284 0.00260 1.89768 A21 1.90770 0.00007 0.00077 -0.00233 -0.00151 1.90619 A22 1.93907 0.00045 -0.00072 0.00327 0.00256 1.94163 A23 1.93874 0.00023 0.00074 0.00072 0.00149 1.94023 A24 1.86856 -0.00011 -0.00010 0.00194 0.00182 1.87038 A25 1.92013 -0.00037 0.00062 -0.00209 -0.00145 1.91868 A26 1.91296 -0.00024 0.00048 -0.00318 -0.00279 1.91017 A27 1.96693 0.00026 0.00074 -0.00378 -0.00297 1.96396 A28 1.94377 0.00010 0.00035 0.00719 0.00755 1.95131 A29 1.87743 0.00103 -0.00264 0.01105 0.00838 1.88581 A30 1.84164 -0.00076 0.00043 -0.00899 -0.00862 1.83303 A31 1.91152 -0.00048 -0.00013 -0.00272 -0.00293 1.90860 A32 1.91129 0.00010 0.00043 0.00058 0.00105 1.91234 A33 1.96681 0.00112 -0.00167 0.00351 0.00182 1.96864 A34 1.94915 -0.00058 0.00027 -0.00088 -0.00061 1.94855 A35 1.83661 0.00004 0.00052 -0.00031 0.00023 1.83684 A36 1.88806 -0.00020 0.00057 -0.00017 0.00042 1.88848 A37 1.92192 -0.00074 -0.00026 0.00306 0.00279 1.92471 A38 1.92485 -0.00108 -0.00046 -0.00962 -0.01014 1.91471 A39 1.89883 0.00250 -0.00005 0.01629 0.01619 1.91502 A40 1.94543 -0.00406 0.00226 -0.04696 -0.04458 1.90085 A41 1.88849 0.00225 -0.00167 0.03913 0.03766 1.92615 A42 1.90606 0.00003 0.00080 0.00561 0.00656 1.91262 A43 1.93448 -0.00297 0.00031 -0.02835 -0.02835 1.90613 A44 1.89085 0.00217 -0.00163 0.01352 0.01215 1.90300 A45 2.12563 -0.00042 -0.00031 -0.00857 -0.01126 2.11437 A46 1.99433 0.00132 -0.00029 0.00353 0.00301 1.99734 A47 2.16248 -0.00089 0.00527 0.00607 0.00894 2.17142 A48 1.99371 0.00116 -0.00045 0.00341 0.00257 1.99629 A49 2.12337 0.00004 -0.00008 -0.00587 -0.00855 2.11482 A50 2.16479 -0.00118 0.00542 0.00445 0.00724 2.17202 D1 -1.04951 0.00005 -0.00100 0.00266 0.00169 -1.04782 D2 0.97960 0.00017 -0.00106 0.00548 0.00445 0.98405 D3 3.10842 -0.00011 0.00027 0.00407 0.00442 3.11284 D4 1.06411 -0.00007 -0.00168 -0.00605 -0.00783 1.05628 D5 3.09323 0.00005 -0.00174 -0.00324 -0.00508 3.08815 D6 -1.06115 -0.00023 -0.00041 -0.00465 -0.00510 -1.06625 D7 3.06194 -0.00005 0.00025 0.00720 0.00760 3.06955 D8 -1.19213 0.00007 0.00018 0.01002 0.01036 -1.18176 D9 0.93668 -0.00022 0.00152 0.00860 0.01034 0.94702 D10 1.03296 0.00100 0.00012 0.01807 0.01825 1.05122 D11 -3.10731 0.00003 0.00066 0.01559 0.01629 -3.09103 D12 -1.00497 0.00058 0.00059 0.01808 0.01876 -0.98621 D13 -3.13340 0.00083 0.00119 0.01757 0.01880 -3.11460 D14 -0.99049 -0.00015 0.00172 0.01509 0.01683 -0.97366 D15 1.11185 0.00041 0.00166 0.01758 0.01930 1.13115 D16 -1.00600 0.00152 0.00089 0.02103 0.02185 -0.98415 D17 1.13691 0.00055 0.00142 0.01855 0.01988 1.15679 D18 -3.04393 0.00110 0.00136 0.02104 0.02235 -3.02158 D19 -0.99503 -0.00109 -0.00172 -0.00928 -0.01120 -1.00622 D20 2.19962 -0.00140 -0.02620 -0.04942 -0.07520 2.12441 D21 3.13699 -0.00033 -0.00200 -0.00693 -0.00913 3.12785 D22 0.04845 -0.00065 -0.02648 -0.04708 -0.07314 -0.02469 D23 1.03560 -0.00016 -0.00168 -0.00485 -0.00669 1.02890 D24 -2.05294 -0.00047 -0.02616 -0.04499 -0.07070 -2.12364 D25 -3.12437 0.00020 -0.00063 0.00184 0.00119 -3.12318 D26 1.03738 0.00002 0.00068 -0.00012 0.00059 1.03797 D27 -0.99535 -0.00009 0.00051 -0.00274 -0.00222 -0.99757 D28 1.05096 0.00015 -0.00012 0.00550 0.00542 1.05638 D29 -1.07048 -0.00003 0.00119 0.00355 0.00482 -1.06565 D30 -3.10321 -0.00014 0.00101 0.00093 0.00202 -3.10119 D31 -0.95299 0.00027 -0.00205 -0.00639 -0.00858 -0.96158 D32 -3.07443 0.00009 -0.00074 -0.00834 -0.00918 -3.08361 D33 1.17602 -0.00002 -0.00091 -0.01096 -0.01198 1.16404 D34 3.06441 0.00011 -0.00178 -0.00178 -0.00363 3.06078 D35 -1.07586 -0.00017 -0.00063 0.00373 0.00301 -1.07285 D36 0.96935 -0.00112 0.00065 -0.01187 -0.01129 0.95806 D37 0.95453 0.00010 -0.00331 -0.00724 -0.01054 0.94399 D38 3.09744 -0.00018 -0.00216 -0.00172 -0.00390 3.09354 D39 -1.14053 -0.00113 -0.00088 -0.01732 -0.01821 -1.15874 D40 -1.18091 -0.00044 -0.00261 -0.00570 -0.00820 -1.18911 D41 0.96200 -0.00072 -0.00146 -0.00019 -0.00156 0.96044 D42 3.00721 -0.00167 -0.00018 -0.01579 -0.01586 2.99135 D43 -2.19437 0.00144 0.02662 0.04673 0.07290 -2.12146 D44 0.98736 0.00117 0.00191 0.01912 0.02123 1.00859 D45 -0.04505 0.00063 0.02709 0.04298 0.06969 0.02464 D46 3.13668 0.00037 0.00237 0.01537 0.01802 -3.12849 D47 2.06447 0.00029 0.02650 0.03757 0.06357 2.12804 D48 -1.03699 0.00003 0.00179 0.00996 0.01190 -1.02509 D49 0.01225 -0.00003 0.00039 -0.00294 -0.00249 0.00976 D50 2.10704 0.00008 -0.00066 -0.00139 -0.00205 2.10499 D51 -2.09809 0.00038 -0.00076 0.00366 0.00291 -2.09518 D52 -2.08744 -0.00003 0.00137 0.00035 0.00177 -2.08567 D53 0.00734 0.00008 0.00032 0.00189 0.00222 0.00956 D54 2.08539 0.00038 0.00021 0.00694 0.00718 2.09257 D55 2.12121 -0.00035 0.00157 -0.00546 -0.00385 2.11736 D56 -2.06719 -0.00025 0.00052 -0.00392 -0.00341 -2.07060 D57 0.01086 0.00006 0.00041 0.00113 0.00155 0.01241 D58 0.03079 -0.00060 0.00029 -0.01522 -0.01487 0.01592 D59 -2.08946 -0.00001 -0.00034 -0.01351 -0.01381 -2.10327 D60 2.14926 0.00050 -0.00145 -0.01268 -0.01414 2.13512 D61 2.15962 -0.00117 0.00163 -0.01525 -0.01360 2.14602 D62 0.03937 -0.00058 0.00100 -0.01355 -0.01254 0.02683 D63 -2.00510 -0.00007 -0.00012 -0.01272 -0.01287 -2.01796 D64 -2.09154 -0.00033 -0.00108 -0.00368 -0.00484 -2.09638 D65 2.07139 0.00026 -0.00172 -0.00198 -0.00378 2.06761 D66 0.02693 0.00077 -0.00283 -0.00115 -0.00411 0.02282 D67 -2.09095 0.00035 0.00066 0.00559 0.00633 -2.08462 D68 2.07274 -0.00005 0.00123 0.00302 0.00428 2.07702 D69 -0.00395 -0.00028 0.00191 -0.00612 -0.00411 -0.00806 D70 2.04146 -0.00094 0.00209 0.00662 0.00857 2.05003 D71 -0.04053 -0.00100 0.00283 0.00819 0.01098 -0.02955 D72 -2.12611 -0.00024 0.00196 0.00946 0.01136 -2.11475 D73 -0.02100 -0.00038 -0.00023 0.01104 0.01085 -0.01015 D74 -2.12381 0.00048 -0.00256 0.02278 0.02016 -2.10365 D75 2.08202 -0.00119 -0.00088 0.00935 0.00907 2.09109 D76 0.03967 0.00090 -0.00177 -0.01194 -0.01375 0.02592 D77 2.16660 -0.00249 0.00144 -0.05591 -0.05438 2.11222 D78 -2.03473 -0.00162 0.00013 -0.05307 -0.05270 -2.08743 D79 0.00875 -0.00007 0.00008 -0.00768 -0.00760 0.00114 D80 3.09585 0.00029 0.02384 0.03319 0.05826 -3.12908 D81 -3.09174 -0.00036 -0.02387 -0.03557 -0.06068 3.13076 D82 -0.00464 0.00001 -0.00011 0.00530 0.00518 0.00054 Item Value Threshold Converged? Maximum Force 0.012312 0.000450 NO RMS Force 0.001439 0.000300 NO Maximum Displacement 0.117128 0.001800 NO RMS Displacement 0.020465 0.001200 NO Predicted change in Energy=-1.134012D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.890836 2.722133 2.262785 2 6 0 -2.934889 5.082871 2.330175 3 6 0 -1.725508 3.398068 0.874302 4 1 0 -0.659214 3.448131 0.633934 5 1 0 -2.196889 2.772166 0.110592 6 6 0 -2.360681 4.815026 0.910828 7 1 0 -1.621029 5.587083 0.679726 8 1 0 -3.164290 4.906857 0.174018 9 1 0 -3.406365 6.067985 2.381933 10 1 0 -1.477187 1.709989 2.256292 11 6 0 -1.769400 5.005666 3.349886 12 1 0 -2.129544 5.271619 4.349357 13 6 0 -1.150298 3.583142 3.320022 14 1 0 -1.211577 3.095620 4.297981 15 8 0 -0.694420 5.883991 3.019051 16 8 0 0.225682 3.779915 3.006194 17 6 0 0.477441 5.156467 2.809672 18 1 0 1.241660 5.497552 3.524705 19 1 0 0.848603 5.314378 1.784600 20 6 0 -3.895228 3.964027 2.672849 21 1 0 -4.934201 4.169364 2.912339 22 6 0 -3.357868 2.747018 2.637490 23 1 0 -3.900896 1.829559 2.843812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.582183 0.000000 3 C 1.553096 2.533916 0.000000 4 H 2.167284 3.275409 1.094196 0.000000 5 H 2.174421 3.287940 1.094170 1.759335 0.000000 6 C 2.535497 1.554350 1.553238 2.200014 2.200110 7 H 3.284327 2.168972 2.200127 2.345698 2.929041 8 H 3.279886 2.175459 2.199303 2.935099 2.344524 9 H 3.675017 1.093351 3.496668 4.179231 4.181417 10 H 1.093427 3.675144 2.195717 2.514411 2.500044 11 C 2.532006 1.550527 2.952086 3.321870 3.957814 12 H 3.303126 2.182040 3.968557 4.392192 4.921273 13 C 1.551606 2.532538 2.519258 2.733946 3.471812 14 H 2.177822 3.285001 3.475223 3.722179 4.313895 15 O 3.464202 2.477104 3.441352 3.409317 4.516636 16 O 2.480162 3.484810 2.915117 2.553574 3.907546 17 C 3.440029 3.446640 3.419153 2.990691 4.485751 18 H 4.371260 4.363762 4.498505 4.021194 5.559452 19 H 3.801699 3.829629 3.335705 2.660906 4.305829 20 C 2.393333 1.513766 2.874503 3.859418 3.296976 21 H 3.431977 2.273908 3.878686 4.897634 4.158705 22 C 1.514334 2.393650 2.489437 3.433442 2.780956 23 H 2.274780 3.432351 3.327387 4.244035 3.355986 6 7 8 9 10 6 C 0.000000 7 H 1.093876 0.000000 8 H 1.094125 1.760710 0.000000 9 H 2.197160 2.513206 2.506334 0.000000 10 H 3.497441 4.187852 4.171588 4.767561 0.000000 11 C 2.516935 2.736753 3.470104 2.178327 3.484655 12 H 3.476404 3.718104 4.317083 2.476939 4.182308 13 C 2.964251 3.347914 3.963045 3.484866 2.178779 14 H 3.968578 4.412121 4.909251 4.162125 2.481736 15 O 2.892009 2.533614 3.892205 2.791848 4.314721 16 O 3.485869 3.476873 4.558851 4.337825 2.783291 17 C 3.431782 3.020873 4.502352 4.012203 4.000626 18 H 4.502783 4.036942 5.566723 4.820317 4.831835 19 H 3.363381 2.719227 4.343196 4.362280 4.315485 20 C 2.486715 3.432031 2.769000 2.179509 3.331835 21 H 3.323542 4.239292 3.342886 2.494068 4.293002 22 C 2.872699 3.862048 3.281931 3.331138 2.181215 23 H 3.875784 4.898984 4.140067 4.292103 2.496766 11 12 13 14 15 11 C 0.000000 12 H 1.095161 0.000000 13 C 1.551693 2.206674 0.000000 14 H 2.204161 2.362261 1.094458 0.000000 15 O 1.427056 2.050438 2.364807 3.110969 0.000000 16 O 2.366630 3.094569 1.424966 2.050046 2.296495 17 C 2.315786 3.029894 2.320634 3.052038 1.395130 18 H 3.055977 3.477947 3.070557 3.519319 2.037996 19 H 3.065838 3.930543 3.057827 3.935012 2.056514 20 C 2.462221 2.763714 2.845794 3.255329 3.748505 21 H 3.302546 3.338575 3.850686 4.114712 4.574612 22 C 2.851706 3.288294 2.457299 2.735931 4.132813 23 H 3.858372 4.153569 3.296607 3.309071 5.172100 16 17 18 19 20 16 O 0.000000 17 C 1.413117 0.000000 18 H 2.061878 1.100746 0.000000 19 H 2.057887 1.101577 1.793324 0.000000 20 C 4.138467 4.534409 5.428164 5.011623 0.000000 21 H 5.175410 5.501889 6.346678 6.001973 1.085810 22 C 3.747619 4.532624 5.432148 5.001315 1.330833 23 H 4.567154 5.499028 6.353240 5.985285 2.141311 21 22 23 21 H 0.000000 22 C 2.140896 0.000000 23 H 2.558731 1.085900 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.802875 -1.292558 -0.001164 2 6 0 0.816225 1.288818 -0.064317 3 6 0 0.719512 -0.741616 1.448532 4 1 0 -0.196853 -1.117255 1.913760 5 1 0 1.558462 -1.133380 2.031534 6 6 0 0.736048 0.811120 1.412632 7 1 0 -0.167035 1.227807 1.868018 8 1 0 1.590798 1.210034 1.967050 9 1 0 0.848296 2.380215 -0.121269 10 1 0 0.822309 -2.385811 -0.003096 11 6 0 -0.433490 0.761529 -0.815524 12 1 0 -0.446166 1.151537 -1.838809 13 6 0 -0.435080 -0.789954 -0.790048 14 1 0 -0.421298 -1.210283 -1.800480 15 8 0 -1.653804 1.143178 -0.181752 16 8 0 -1.667362 -1.153262 -0.173593 17 6 0 -2.373910 0.011516 0.201881 18 1 0 -3.354199 0.025846 -0.298588 19 1 0 -2.527475 0.006530 1.292690 20 6 0 2.023430 0.640973 -0.708088 21 1 0 2.817751 1.240497 -1.142379 22 6 0 2.017470 -0.689438 -0.675114 23 1 0 2.806255 -1.317408 -1.078416 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0326249 1.1723599 1.0704222 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 676.7055624499 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= 6.97D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 2\exo_Initial product_631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 -0.005908 -0.001030 -0.001159 Ang= -0.70 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.584244370 A.U. after 11 cycles NFock= 11 Conv=0.61D-08 -V/T= 2.0091 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 0.000954689 -0.000561657 0.000811140 2 6 0.000307133 0.001576301 -0.000138751 3 6 0.000453896 -0.000140458 0.000049652 4 1 0.000243533 0.000054399 -0.000144596 5 1 -0.000424028 -0.000067805 -0.000032142 6 6 0.000039372 0.000223982 0.000522210 7 1 0.000217848 0.000123993 -0.000243753 8 1 -0.000392478 -0.000115983 0.000072576 9 1 -0.000144902 0.000618025 -0.000565438 10 1 0.000264095 -0.000440135 -0.000434128 11 6 -0.000576101 -0.000610148 -0.000214538 12 1 -0.000559228 -0.000131779 0.000203066 13 6 -0.000935417 -0.000274240 -0.000368147 14 1 -0.000091999 -0.000408507 0.000664599 15 8 -0.009919767 0.003647464 -0.000120917 16 8 -0.001393552 -0.000384606 -0.000135181 17 6 0.011341444 -0.002020707 -0.000417574 18 1 0.001597386 -0.001184879 -0.000128056 19 1 -0.000513440 0.000566587 -0.000129650 20 6 -0.003042677 0.008575659 0.001022466 21 1 -0.000934347 -0.000530462 0.000020977 22 6 0.004552055 -0.008272550 -0.000351202 23 1 -0.001043517 -0.000242494 0.000057385 ------------------------------------------------------------------- Cartesian Forces: Max 0.011341444 RMS 0.002514644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009904958 RMS 0.001198719 Search for a local minimum. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -5.04D-04 DEPred=-1.13D-03 R= 4.44D-01 Trust test= 4.44D-01 RLast= 2.52D-01 DXMaxT set to 2.40D+00 ITU= 0 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00442 0.00503 0.00701 0.00782 0.01027 Eigenvalues --- 0.01110 0.02118 0.02974 0.03290 0.03598 Eigenvalues --- 0.04300 0.04516 0.04604 0.05044 0.05133 Eigenvalues --- 0.05182 0.05204 0.05752 0.06496 0.07050 Eigenvalues --- 0.07553 0.07724 0.07829 0.07864 0.08268 Eigenvalues --- 0.08579 0.08670 0.09211 0.09511 0.10370 Eigenvalues --- 0.11009 0.12175 0.12545 0.15223 0.15994 Eigenvalues --- 0.16207 0.18796 0.19213 0.23574 0.25470 Eigenvalues --- 0.25768 0.27062 0.27158 0.27587 0.29374 Eigenvalues --- 0.29602 0.29865 0.31457 0.31463 0.31564 Eigenvalues --- 0.31579 0.31582 0.31582 0.31583 0.31721 Eigenvalues --- 0.35656 0.36609 0.37217 0.37230 0.37493 Eigenvalues --- 0.39105 0.41879 0.45302 RFO step: Lambda=-4.15729965D-04 EMin= 4.41585542D-03 Quartic linear search produced a step of -0.35154. Iteration 1 RMS(Cart)= 0.00890523 RMS(Int)= 0.00008714 Iteration 2 RMS(Cart)= 0.00006439 RMS(Int)= 0.00005673 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005673 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93493 0.00053 -0.00270 0.00314 0.00043 2.93536 R2 2.06628 0.00051 0.00126 -0.00036 0.00090 2.06717 R3 2.93211 -0.00015 0.00134 -0.00281 -0.00142 2.93069 R4 2.86168 -0.00018 -0.00032 0.00180 0.00145 2.86312 R5 2.93729 0.00008 -0.00300 0.00310 0.00010 2.93740 R6 2.06613 0.00059 0.00116 -0.00003 0.00114 2.06727 R7 2.93007 -0.00012 0.00259 -0.00406 -0.00147 2.92860 R8 2.86060 0.00006 -0.00015 0.00209 0.00192 2.86253 R9 2.06773 0.00027 0.00101 -0.00073 0.00028 2.06801 R10 2.06768 0.00024 0.00119 -0.00116 0.00003 2.06771 R11 2.93520 0.00142 -0.00210 0.00407 0.00196 2.93715 R12 2.06713 0.00029 0.00076 -0.00029 0.00046 2.06759 R13 2.06760 0.00023 0.00133 -0.00143 -0.00010 2.06750 R14 2.06955 0.00034 0.00101 -0.00014 0.00087 2.07042 R15 2.93227 0.00203 0.00207 -0.00195 0.00018 2.93246 R16 2.69675 0.00042 -0.00047 -0.00004 -0.00053 2.69622 R17 2.06823 0.00078 0.00097 0.00059 0.00156 2.06978 R18 2.69280 0.00126 0.00084 0.00066 0.00151 2.69431 R19 2.63641 0.00990 0.01729 0.02746 0.04475 2.68117 R20 2.67040 0.00090 0.00564 -0.00490 0.00076 2.67117 R21 2.08011 0.00066 -0.00038 0.00162 0.00124 2.08134 R22 2.08168 0.00003 -0.00099 0.00080 -0.00019 2.08149 R23 2.05188 0.00080 -0.00058 0.00330 0.00272 2.05460 R24 2.51491 0.00808 0.01443 -0.00352 0.01085 2.52576 R25 2.05205 0.00074 -0.00053 0.00307 0.00254 2.05460 A1 1.93616 0.00024 -0.00194 -0.00039 -0.00233 1.93382 A2 1.89320 -0.00063 -0.00021 0.00019 -0.00003 1.89317 A3 1.89356 0.00008 0.00397 -0.00663 -0.00262 1.89094 A4 1.91469 0.00044 0.00379 -0.00083 0.00297 1.91766 A5 1.96402 -0.00032 0.00050 0.00221 0.00270 1.96672 A6 1.85943 0.00016 -0.00627 0.00559 -0.00073 1.85870 A7 1.93670 0.00016 -0.00256 -0.00005 -0.00263 1.93407 A8 1.89048 -0.00067 -0.00252 0.00591 0.00333 1.89382 A9 1.88989 0.00023 0.00473 -0.00660 -0.00180 1.88809 A10 1.91545 0.00060 0.00377 -0.00035 0.00347 1.91891 A11 1.96239 -0.00024 0.00150 0.00134 0.00282 1.96521 A12 1.86626 -0.00012 -0.00515 -0.00008 -0.00526 1.86100 A13 1.89657 -0.00002 0.00023 0.00173 0.00193 1.89850 A14 1.90623 -0.00028 -0.00034 -0.00211 -0.00245 1.90379 A15 1.90973 0.00053 0.00236 -0.00167 0.00071 1.91043 A16 1.86781 0.00017 -0.00076 0.00178 0.00102 1.86883 A17 1.94114 -0.00041 -0.00052 0.00194 0.00142 1.94256 A18 1.94130 0.00000 -0.00103 -0.00158 -0.00262 1.93868 A19 1.90683 0.00059 0.00238 0.00016 0.00256 1.90938 A20 1.89768 0.00004 -0.00092 0.00377 0.00286 1.90054 A21 1.90619 -0.00043 0.00053 -0.00496 -0.00445 1.90174 A22 1.94163 -0.00051 -0.00090 0.00197 0.00103 1.94266 A23 1.94023 0.00013 -0.00052 -0.00189 -0.00239 1.93784 A24 1.87038 0.00015 -0.00064 0.00095 0.00032 1.87070 A25 1.91868 -0.00029 0.00051 -0.00490 -0.00440 1.91428 A26 1.91017 0.00073 0.00098 0.00075 0.00176 1.91193 A27 1.96396 -0.00063 0.00104 -0.00642 -0.00540 1.95856 A28 1.95131 0.00011 -0.00265 0.00308 0.00042 1.95173 A29 1.88581 0.00013 -0.00294 0.00922 0.00630 1.89211 A30 1.83303 -0.00005 0.00303 -0.00145 0.00157 1.83460 A31 1.90860 0.00029 0.00103 0.00160 0.00261 1.91121 A32 1.91234 -0.00015 -0.00037 -0.00199 -0.00238 1.90996 A33 1.96864 -0.00084 -0.00064 0.00029 -0.00032 1.96832 A34 1.94855 0.00022 0.00021 -0.00143 -0.00117 1.94738 A35 1.83684 0.00042 -0.00008 0.00458 0.00446 1.84130 A36 1.88848 0.00007 -0.00015 -0.00290 -0.00306 1.88542 A37 1.92471 0.00075 -0.00098 0.00045 -0.00059 1.92412 A38 1.91471 0.00244 0.00356 0.00479 0.00837 1.92309 A39 1.91502 -0.00353 -0.00569 -0.00793 -0.01362 1.90139 A40 1.90085 0.00297 0.01567 0.00121 0.01678 1.91762 A41 1.92615 -0.00018 -0.01324 0.00260 -0.01068 1.91547 A42 1.91262 -0.00015 -0.00230 -0.00703 -0.00934 1.90327 A43 1.90613 0.00120 0.00997 -0.00111 0.00890 1.91502 A44 1.90300 -0.00029 -0.00427 0.01231 0.00797 1.91097 A45 2.11437 0.00104 0.00396 0.00247 0.00654 2.12091 A46 1.99734 -0.00070 -0.00106 0.00070 -0.00036 1.99698 A47 2.17142 -0.00034 -0.00314 -0.00360 -0.00661 2.16481 A48 1.99629 -0.00057 -0.00091 0.00076 -0.00006 1.99622 A49 2.11482 0.00105 0.00301 0.00425 0.00747 2.12229 A50 2.17202 -0.00049 -0.00254 -0.00543 -0.00775 2.16427 D1 -1.04782 -0.00001 -0.00059 0.00641 0.00581 -1.04201 D2 0.98405 0.00003 -0.00156 0.00833 0.00676 0.99081 D3 3.11284 0.00018 -0.00155 0.00398 0.00243 3.11527 D4 1.05628 0.00027 0.00275 0.00526 0.00802 1.06430 D5 3.08815 0.00031 0.00178 0.00718 0.00897 3.09712 D6 -1.06625 0.00046 0.00179 0.00284 0.00464 -1.06161 D7 3.06955 0.00017 -0.00267 0.00845 0.00576 3.07531 D8 -1.18176 0.00020 -0.00364 0.01037 0.00671 -1.17506 D9 0.94702 0.00036 -0.00363 0.00602 0.00238 0.94940 D10 1.05122 -0.00054 -0.00642 0.00913 0.00269 1.05391 D11 -3.09103 -0.00017 -0.00573 0.00710 0.00139 -3.08964 D12 -0.98621 -0.00073 -0.00659 0.00223 -0.00436 -0.99058 D13 -3.11460 -0.00036 -0.00661 0.00826 0.00162 -3.11298 D14 -0.97366 0.00000 -0.00592 0.00623 0.00032 -0.97334 D15 1.13115 -0.00056 -0.00678 0.00136 -0.00543 1.12571 D16 -0.98415 -0.00040 -0.00768 0.01385 0.00615 -0.97800 D17 1.15679 -0.00004 -0.00699 0.01183 0.00485 1.16164 D18 -3.02158 -0.00060 -0.00786 0.00695 -0.00091 -3.02249 D19 -1.00622 0.00035 0.00394 -0.00545 -0.00148 -1.00770 D20 2.12441 0.00022 0.02644 -0.04612 -0.01979 2.10463 D21 3.12785 0.00019 0.00321 -0.00170 0.00156 3.12941 D22 -0.02469 0.00007 0.02571 -0.04237 -0.01675 -0.04144 D23 1.02890 -0.00027 0.00235 -0.00563 -0.00321 1.02570 D24 -2.12364 -0.00039 0.02485 -0.04629 -0.02151 -2.14516 D25 -3.12318 -0.00024 -0.00042 0.00088 0.00043 -3.12275 D26 1.03797 -0.00001 -0.00021 -0.00397 -0.00419 1.03378 D27 -0.99757 0.00003 0.00078 -0.00446 -0.00370 -1.00126 D28 1.05638 -0.00064 -0.00191 -0.00244 -0.00437 1.05201 D29 -1.06565 -0.00041 -0.00170 -0.00728 -0.00899 -1.07465 D30 -3.10119 -0.00038 -0.00071 -0.00778 -0.00850 -3.10969 D31 -0.96158 -0.00027 0.00302 -0.00198 0.00102 -0.96055 D32 -3.08361 -0.00004 0.00323 -0.00682 -0.00360 -3.08721 D33 1.16404 -0.00001 0.00421 -0.00731 -0.00310 1.16093 D34 3.06078 0.00021 0.00127 0.01098 0.01226 3.07305 D35 -1.07285 0.00064 -0.00106 0.01210 0.01106 -1.06179 D36 0.95806 0.00067 0.00397 0.00694 0.01089 0.96894 D37 0.94399 0.00007 0.00371 0.00759 0.01129 0.95528 D38 3.09354 0.00049 0.00137 0.00871 0.01009 3.10363 D39 -1.15874 0.00052 0.00640 0.00354 0.00991 -1.14883 D40 -1.18911 0.00008 0.00288 0.00622 0.00909 -1.18002 D41 0.96044 0.00051 0.00055 0.00734 0.00789 0.96833 D42 2.99135 0.00053 0.00558 0.00217 0.00771 2.99906 D43 -2.12146 -0.00021 -0.02563 0.04436 0.01884 -2.10262 D44 1.00859 -0.00048 -0.00746 0.00542 -0.00209 1.00650 D45 0.02464 0.00000 -0.02450 0.04052 0.01610 0.04074 D46 -3.12849 -0.00027 -0.00633 0.00158 -0.00483 -3.13332 D47 2.12804 0.00052 -0.02235 0.04083 0.01859 2.14663 D48 -1.02509 0.00024 -0.00418 0.00189 -0.00234 -1.02743 D49 0.00976 -0.00003 0.00088 -0.00264 -0.00179 0.00797 D50 2.10499 0.00009 0.00072 0.00339 0.00410 2.10909 D51 -2.09518 0.00003 -0.00102 0.00464 0.00359 -2.09159 D52 -2.08567 -0.00009 -0.00062 -0.00493 -0.00556 -2.09123 D53 0.00956 0.00003 -0.00078 0.00111 0.00032 0.00989 D54 2.09257 -0.00003 -0.00252 0.00235 -0.00018 2.09239 D55 2.11736 -0.00003 0.00135 -0.00740 -0.00606 2.11130 D56 -2.07060 0.00009 0.00120 -0.00137 -0.00017 -2.07077 D57 0.01241 0.00003 -0.00055 -0.00012 -0.00067 0.01174 D58 0.01592 -0.00009 0.00523 -0.01425 -0.00904 0.00687 D59 -2.10327 -0.00025 0.00486 -0.01190 -0.00705 -2.11032 D60 2.13512 -0.00069 0.00497 -0.01040 -0.00542 2.12970 D61 2.14602 0.00011 0.00478 -0.01789 -0.01311 2.13291 D62 0.02683 -0.00004 0.00441 -0.01554 -0.01112 0.01571 D63 -2.01796 -0.00048 0.00452 -0.01404 -0.00949 -2.02745 D64 -2.09638 0.00030 0.00170 -0.00621 -0.00447 -2.10085 D65 2.06761 0.00014 0.00133 -0.00386 -0.00248 2.06513 D66 0.02282 -0.00030 0.00144 -0.00236 -0.00085 0.02197 D67 -2.08462 -0.00058 -0.00223 -0.00581 -0.00805 -2.09266 D68 2.07702 0.00009 -0.00151 -0.00189 -0.00339 2.07364 D69 -0.00806 -0.00007 0.00145 -0.00925 -0.00784 -0.01590 D70 2.05003 0.00067 -0.00301 0.01783 0.01493 2.06496 D71 -0.02955 0.00051 -0.00386 0.01282 0.00908 -0.02046 D72 -2.11475 -0.00001 -0.00399 0.01350 0.00961 -2.10514 D73 -0.01015 0.00045 -0.00381 0.01792 0.01402 0.00387 D74 -2.10365 0.00095 -0.00709 0.03053 0.02353 -2.08012 D75 2.09109 -0.00044 -0.00319 0.01311 0.00982 2.10091 D76 0.02592 -0.00065 0.00483 -0.01950 -0.01459 0.01133 D77 2.11222 0.00074 0.01912 -0.02718 -0.00800 2.10422 D78 -2.08743 0.00103 0.01853 -0.01706 0.00144 -2.08599 D79 0.00114 0.00016 0.00267 -0.00126 0.00142 0.00257 D80 -3.12908 0.00027 -0.02048 0.04086 0.02012 -3.10896 D81 3.13076 -0.00012 0.02133 -0.04161 -0.02000 3.11076 D82 0.00054 0.00000 -0.00182 0.00051 -0.00131 -0.00077 Item Value Threshold Converged? Maximum Force 0.009905 0.000450 NO RMS Force 0.001199 0.000300 NO Maximum Displacement 0.034148 0.001800 NO RMS Displacement 0.008902 0.001200 NO Predicted change in Energy=-4.219683D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.887643 2.721171 2.264843 2 6 0 -2.935070 5.086934 2.329878 3 6 0 -1.729503 3.394585 0.874044 4 1 0 -0.665024 3.441872 0.624579 5 1 0 -2.209508 2.767726 0.116490 6 6 0 -2.364469 4.812780 0.910221 7 1 0 -1.627327 5.584658 0.669542 8 1 0 -3.173671 4.899414 0.179002 9 1 0 -3.405353 6.073568 2.375943 10 1 0 -1.471110 1.709713 2.256309 11 6 0 -1.772242 5.007348 3.351255 12 1 0 -2.140145 5.266603 4.350162 13 6 0 -1.147531 3.587271 3.317106 14 1 0 -1.203857 3.098818 4.295821 15 8 0 -0.702814 5.892281 3.021244 16 8 0 0.228703 3.783979 3.000719 17 6 0 0.494588 5.159750 2.814709 18 1 0 1.258965 5.479482 3.540368 19 1 0 0.864391 5.331856 1.791539 20 6 0 -3.894851 3.967821 2.677696 21 1 0 -4.940175 4.164865 2.902600 22 6 0 -3.354728 2.745753 2.642450 23 1 0 -3.908558 1.830381 2.836020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.588082 0.000000 3 C 1.553324 2.537103 0.000000 4 H 2.169026 3.281370 1.094343 0.000000 5 H 2.172829 3.286983 1.094187 1.760131 0.000000 6 C 2.537162 1.554404 1.554274 2.202066 2.199152 7 H 3.288207 2.171322 2.201972 2.349379 2.929148 8 H 3.278619 2.172179 2.198457 2.935350 2.340430 9 H 3.681623 1.093953 3.498732 4.183600 4.178967 10 H 1.093902 3.681605 2.194588 2.512507 2.498689 11 C 2.533814 1.549747 2.956249 3.333379 3.958638 12 H 3.300233 2.178471 3.969443 4.402908 4.916623 13 C 1.550855 2.533556 2.518803 2.739280 3.470359 14 H 2.176018 3.288561 3.474527 3.726399 4.311353 15 O 3.468703 2.471748 3.450079 3.427818 4.524441 16 O 2.479918 3.486715 2.917010 2.561606 3.911064 17 C 3.453121 3.464523 3.439269 3.015373 4.507139 18 H 4.374515 4.382843 4.515198 4.044182 5.577353 19 H 3.822746 3.845218 3.364982 2.696840 4.339287 20 C 2.398638 1.514784 2.875846 3.863120 3.292474 21 H 3.436413 2.280059 3.875149 4.897858 4.143784 22 C 1.515100 2.398946 2.487890 3.433787 2.773533 23 H 2.281194 3.436422 3.323306 4.243570 3.340842 6 7 8 9 10 6 C 0.000000 7 H 1.094121 0.000000 8 H 1.094072 1.761071 0.000000 9 H 2.195761 2.512412 2.501772 0.000000 10 H 3.498438 4.190159 4.169905 4.774813 0.000000 11 C 2.519373 2.746975 3.469704 2.180622 3.487691 12 H 3.476992 3.729760 4.312955 2.479816 4.181304 13 C 2.962415 3.351023 3.959123 3.487868 2.180646 14 H 3.968246 4.416857 4.906170 4.169131 2.482066 15 O 2.895313 2.545557 3.894773 2.784421 4.320796 16 O 3.486137 3.481620 4.558775 4.340383 2.783180 17 C 3.452777 3.047099 4.524472 4.029531 4.009804 18 H 4.526747 4.072270 5.593167 4.844036 4.828382 19 H 3.386990 2.744348 4.369580 4.372914 4.334801 20 C 2.485959 3.433440 2.762505 2.182850 3.339332 21 H 3.320185 4.239967 3.328375 2.505233 4.298823 22 C 2.872948 3.864668 3.277135 3.338853 2.184148 23 H 3.871384 4.898187 4.125380 4.297619 2.508341 11 12 13 14 15 11 C 0.000000 12 H 1.095619 0.000000 13 C 1.551789 2.207407 0.000000 14 H 2.204031 2.361965 1.095282 0.000000 15 O 1.426776 2.055096 2.366089 3.111113 0.000000 16 O 2.371347 3.103322 1.425768 2.049137 2.305012 17 C 2.334443 3.051369 2.328443 3.053825 1.418812 18 H 3.073579 3.500719 3.069451 3.507672 2.070861 19 H 3.080560 3.946903 3.069000 3.941515 2.069391 20 C 2.457594 2.750085 2.846301 3.258058 3.743083 21 H 3.308606 3.339076 3.858702 4.127662 4.577474 22 C 2.849821 3.278136 2.456630 2.735788 4.132405 23 H 3.862957 4.150607 3.307775 3.324960 5.177850 16 17 18 19 20 16 O 0.000000 17 C 1.413520 0.000000 18 H 2.056062 1.101400 0.000000 19 H 2.064495 1.101477 1.798856 0.000000 20 C 4.140270 4.550455 5.439773 5.029537 0.000000 21 H 5.183821 5.525773 6.369011 6.024061 1.087249 22 C 3.747965 4.546898 5.437434 5.021249 1.336573 23 H 4.578274 5.520221 6.365165 6.011016 2.143340 21 22 23 21 H 0.000000 22 C 2.143641 0.000000 23 H 2.553132 1.087246 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.800336 -1.296388 -0.012795 2 6 0 0.816855 1.291322 -0.053385 3 6 0 0.725681 -0.756406 1.441736 4 1 0 -0.185960 -1.137110 1.912439 5 1 0 1.571217 -1.150676 2.013457 6 6 0 0.742558 0.797605 1.418653 7 1 0 -0.155590 1.211928 1.886379 8 1 0 1.603402 1.189106 1.968806 9 1 0 0.849241 2.383975 -0.095750 10 1 0 0.816750 -2.390138 -0.020741 11 6 0 -0.430506 0.769636 -0.810781 12 1 0 -0.433634 1.164666 -1.832702 13 6 0 -0.437968 -0.782021 -0.792013 14 1 0 -0.428997 -1.197138 -1.805542 15 8 0 -1.648151 1.155249 -0.174909 16 8 0 -1.669882 -1.149660 -0.175538 17 6 0 -2.390399 0.006336 0.202043 18 1 0 -3.365286 0.005669 -0.310476 19 1 0 -2.548288 0.006389 1.292146 20 6 0 2.021879 0.647473 -0.707562 21 1 0 2.828675 1.244681 -1.125334 22 6 0 2.014571 -0.688892 -0.685187 23 1 0 2.814688 -1.308068 -1.083353 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0276070 1.1693950 1.0665403 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 675.6788795936 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= 7.02D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 2\exo_Initial product_631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.003901 -0.000564 0.000670 Ang= -0.46 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.584558292 A.U. after 11 cycles NFock= 11 Conv=0.29D-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 0.000434723 -0.000131026 0.000661114 2 6 -0.000235298 0.000198992 0.000349981 3 6 -0.000087967 0.000279815 -0.000025174 4 1 0.000164295 0.000147268 0.000011909 5 1 -0.000192812 -0.000090249 -0.000165394 6 6 0.000022299 -0.000242176 0.000337130 7 1 0.000176938 -0.000004826 0.000080333 8 1 -0.000243422 -0.000003928 -0.000194222 9 1 0.000043514 0.000165896 -0.000117325 10 1 0.000038856 -0.000156347 -0.000059099 11 6 0.001300940 0.000159051 -0.001256819 12 1 0.000203789 -0.000086379 0.000233080 13 6 -0.000675775 -0.001032861 0.000757531 14 1 -0.000101311 -0.000098044 0.000314976 15 8 0.003466816 -0.000877511 -0.001064092 16 8 -0.000745256 0.000516436 -0.001527409 17 6 -0.002397676 -0.000054482 0.002049276 18 1 -0.000678372 0.000935441 -0.000595759 19 1 -0.000673140 0.000379922 0.000769964 20 6 -0.001514674 0.002827255 -0.000420832 21 1 0.000253109 -0.000197168 0.000258019 22 6 0.001297774 -0.002892601 -0.000668111 23 1 0.000142649 0.000257523 0.000270922 ------------------------------------------------------------------- Cartesian Forces: Max 0.003466816 RMS 0.000918933 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003937245 RMS 0.000474699 Search for a local minimum. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 6 7 8 DE= -3.14D-04 DEPred=-4.22D-04 R= 7.44D-01 TightC=F SS= 1.41D+00 RLast= 1.02D-01 DXNew= 4.0363D+00 3.0645D-01 Trust test= 7.44D-01 RLast= 1.02D-01 DXMaxT set to 2.40D+00 ITU= 1 0 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00442 0.00503 0.00626 0.00766 0.01090 Eigenvalues --- 0.01163 0.02099 0.02973 0.03294 0.03665 Eigenvalues --- 0.04320 0.04521 0.04605 0.05088 0.05135 Eigenvalues --- 0.05202 0.05239 0.05763 0.06562 0.07191 Eigenvalues --- 0.07450 0.07734 0.07851 0.07871 0.08263 Eigenvalues --- 0.08553 0.08666 0.09278 0.09612 0.10571 Eigenvalues --- 0.10996 0.12044 0.12523 0.15169 0.15948 Eigenvalues --- 0.16359 0.19189 0.20825 0.24798 0.25724 Eigenvalues --- 0.26686 0.27166 0.27524 0.29279 0.29414 Eigenvalues --- 0.29856 0.31003 0.31458 0.31481 0.31561 Eigenvalues --- 0.31579 0.31582 0.31582 0.31631 0.31746 Eigenvalues --- 0.35606 0.36891 0.37230 0.37272 0.38160 Eigenvalues --- 0.39149 0.42547 0.44096 RFO step: Lambda=-1.08943869D-04 EMin= 4.42130173D-03 Quartic linear search produced a step of -0.19727. Iteration 1 RMS(Cart)= 0.00449653 RMS(Int)= 0.00002180 Iteration 2 RMS(Cart)= 0.00002504 RMS(Int)= 0.00001082 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001082 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93536 0.00030 -0.00009 0.00104 0.00095 2.93631 R2 2.06717 0.00016 -0.00018 0.00058 0.00040 2.06757 R3 2.93069 -0.00040 0.00028 -0.00106 -0.00078 2.92991 R4 2.86312 -0.00045 -0.00029 -0.00050 -0.00078 2.86234 R5 2.93740 -0.00013 -0.00002 -0.00040 -0.00041 2.93698 R6 2.06727 0.00013 -0.00022 0.00060 0.00038 2.06765 R7 2.92860 0.00019 0.00029 0.00004 0.00033 2.92893 R8 2.86253 -0.00004 -0.00038 0.00061 0.00023 2.86276 R9 2.06801 0.00016 -0.00005 0.00047 0.00041 2.06842 R10 2.06771 0.00025 -0.00001 0.00058 0.00058 2.06829 R11 2.93715 0.00007 -0.00039 0.00065 0.00027 2.93742 R12 2.06759 0.00010 -0.00009 0.00037 0.00028 2.06787 R13 2.06750 0.00031 0.00002 0.00067 0.00069 2.06819 R14 2.07042 0.00012 -0.00017 0.00048 0.00031 2.07073 R15 2.93246 0.00020 -0.00004 0.00079 0.00075 2.93321 R16 2.69622 -0.00002 0.00010 0.00001 0.00012 2.69634 R17 2.06978 0.00033 -0.00031 0.00129 0.00098 2.07077 R18 2.69431 -0.00056 -0.00030 0.00032 0.00002 2.69433 R19 2.68117 -0.00394 -0.00883 -0.00282 -0.01165 2.66951 R20 2.67117 -0.00009 -0.00015 -0.00048 -0.00064 2.67053 R21 2.08134 -0.00059 -0.00024 -0.00066 -0.00091 2.08044 R22 2.08149 -0.00088 0.00004 -0.00143 -0.00140 2.08009 R23 2.05460 -0.00023 -0.00054 0.00039 -0.00015 2.05445 R24 2.52576 0.00269 -0.00214 0.00874 0.00660 2.53236 R25 2.05460 -0.00024 -0.00050 0.00030 -0.00020 2.05440 A1 1.93382 0.00011 0.00046 -0.00022 0.00025 1.93407 A2 1.89317 -0.00024 0.00001 -0.00014 -0.00014 1.89303 A3 1.89094 -0.00002 0.00052 -0.00176 -0.00125 1.88969 A4 1.91766 0.00015 -0.00059 0.00144 0.00085 1.91851 A5 1.96672 -0.00005 -0.00053 0.00128 0.00075 1.96747 A6 1.85870 0.00003 0.00014 -0.00069 -0.00054 1.85815 A7 1.93407 0.00009 0.00052 -0.00081 -0.00029 1.93378 A8 1.89382 -0.00025 -0.00066 -0.00076 -0.00141 1.89241 A9 1.88809 -0.00004 0.00036 -0.00116 -0.00081 1.88728 A10 1.91891 0.00009 -0.00068 0.00151 0.00082 1.91973 A11 1.96521 -0.00003 -0.00056 0.00225 0.00169 1.96690 A12 1.86100 0.00013 0.00104 -0.00117 -0.00013 1.86087 A13 1.89850 0.00001 -0.00038 0.00051 0.00013 1.89863 A14 1.90379 -0.00006 0.00048 -0.00066 -0.00018 1.90361 A15 1.91043 0.00017 -0.00014 0.00112 0.00099 1.91142 A16 1.86883 0.00008 -0.00020 0.00092 0.00072 1.86955 A17 1.94256 -0.00026 -0.00028 -0.00059 -0.00087 1.94169 A18 1.93868 0.00005 0.00052 -0.00130 -0.00078 1.93790 A19 1.90938 0.00024 -0.00050 0.00159 0.00109 1.91047 A20 1.90054 -0.00011 -0.00056 0.00008 -0.00048 1.90005 A21 1.90174 -0.00004 0.00088 -0.00106 -0.00018 1.90156 A22 1.94266 -0.00022 -0.00020 -0.00099 -0.00119 1.94148 A23 1.93784 0.00003 0.00047 -0.00038 0.00009 1.93793 A24 1.87070 0.00009 -0.00006 0.00072 0.00065 1.87135 A25 1.91428 0.00006 0.00087 -0.00150 -0.00064 1.91365 A26 1.91193 -0.00005 -0.00035 0.00144 0.00108 1.91302 A27 1.95856 -0.00001 0.00107 0.00030 0.00138 1.95994 A28 1.95173 -0.00012 -0.00008 -0.00219 -0.00227 1.94946 A29 1.89211 -0.00014 -0.00124 0.00006 -0.00118 1.89093 A30 1.83460 0.00026 -0.00031 0.00198 0.00166 1.83626 A31 1.91121 0.00047 -0.00052 0.00143 0.00093 1.91214 A32 1.90996 -0.00013 0.00047 0.00044 0.00091 1.91087 A33 1.96832 0.00000 0.00006 -0.00180 -0.00174 1.96658 A34 1.94738 0.00020 0.00023 0.00142 0.00163 1.94901 A35 1.84130 -0.00090 -0.00088 -0.00380 -0.00468 1.83661 A36 1.88542 0.00035 0.00060 0.00221 0.00283 1.88825 A37 1.92412 -0.00022 0.00012 -0.00023 -0.00014 1.92398 A38 1.92309 -0.00023 -0.00165 0.00305 0.00135 1.92444 A39 1.90139 0.00108 0.00269 -0.00083 0.00182 1.90322 A40 1.91762 -0.00095 -0.00331 -0.00029 -0.00359 1.91403 A41 1.91547 -0.00107 0.00211 -0.00580 -0.00371 1.91176 A42 1.90327 0.00097 0.00184 0.00712 0.00896 1.91223 A43 1.91502 0.00004 -0.00176 -0.00034 -0.00207 1.91295 A44 1.91097 -0.00005 -0.00157 0.00022 -0.00137 1.90960 A45 2.12091 0.00032 -0.00129 0.00299 0.00170 2.12261 A46 1.99698 -0.00025 0.00007 -0.00021 -0.00013 1.99685 A47 2.16481 -0.00006 0.00130 -0.00269 -0.00138 2.16342 A48 1.99622 -0.00022 0.00001 0.00005 0.00006 1.99628 A49 2.12229 0.00018 -0.00147 0.00261 0.00113 2.12342 A50 2.16427 0.00004 0.00153 -0.00247 -0.00095 2.16332 D1 -1.04201 -0.00003 -0.00115 0.00051 -0.00064 -1.04265 D2 0.99081 0.00004 -0.00133 0.00152 0.00019 0.99100 D3 3.11527 0.00017 -0.00048 0.00021 -0.00026 3.11500 D4 1.06430 0.00008 -0.00158 0.00206 0.00047 1.06478 D5 3.09712 0.00015 -0.00177 0.00307 0.00130 3.09842 D6 -1.06161 0.00028 -0.00092 0.00176 0.00085 -1.06076 D7 3.07531 -0.00002 -0.00114 0.00024 -0.00089 3.07441 D8 -1.17506 0.00005 -0.00132 0.00126 -0.00006 -1.17512 D9 0.94940 0.00018 -0.00047 -0.00005 -0.00052 0.94888 D10 1.05391 -0.00051 -0.00053 -0.00361 -0.00414 1.04977 D11 -3.08964 -0.00005 -0.00027 -0.00065 -0.00092 -3.09056 D12 -0.99058 0.00030 0.00086 0.00128 0.00215 -0.98843 D13 -3.11298 -0.00042 -0.00032 -0.00309 -0.00341 -3.11639 D14 -0.97334 0.00004 -0.00006 -0.00012 -0.00019 -0.97353 D15 1.12571 0.00039 0.00107 0.00181 0.00288 1.12860 D16 -0.97800 -0.00038 -0.00121 -0.00113 -0.00234 -0.98033 D17 1.16164 0.00008 -0.00096 0.00184 0.00088 1.16252 D18 -3.02249 0.00043 0.00018 0.00377 0.00395 -3.01854 D19 -1.00770 0.00011 0.00029 -0.00099 -0.00070 -1.00840 D20 2.10463 0.00026 0.00390 0.00608 0.01000 2.11463 D21 3.12941 0.00001 -0.00031 -0.00031 -0.00062 3.12879 D22 -0.04144 0.00017 0.00330 0.00676 0.01008 -0.03137 D23 1.02570 -0.00016 0.00063 -0.00239 -0.00176 1.02394 D24 -2.14516 -0.00001 0.00424 0.00469 0.00894 -2.13622 D25 -3.12275 -0.00017 -0.00008 -0.00191 -0.00199 -3.12474 D26 1.03378 0.00001 0.00083 -0.00173 -0.00090 1.03287 D27 -1.00126 -0.00001 0.00073 -0.00205 -0.00131 -1.00258 D28 1.05201 -0.00017 0.00086 -0.00278 -0.00192 1.05009 D29 -1.07465 0.00001 0.00177 -0.00261 -0.00083 -1.07548 D30 -3.10969 -0.00001 0.00168 -0.00292 -0.00124 -3.11093 D31 -0.96055 -0.00017 -0.00020 -0.00041 -0.00061 -0.96116 D32 -3.08721 0.00001 0.00071 -0.00023 0.00048 -3.08673 D33 1.16093 -0.00002 0.00061 -0.00055 0.00007 1.16100 D34 3.07305 0.00009 -0.00242 0.00361 0.00119 3.07424 D35 -1.06179 -0.00005 -0.00218 0.00083 -0.00135 -1.06314 D36 0.96894 0.00023 -0.00215 0.00436 0.00222 0.97116 D37 0.95528 0.00009 -0.00223 0.00416 0.00193 0.95721 D38 3.10363 -0.00006 -0.00199 0.00138 -0.00061 3.10302 D39 -1.14883 0.00023 -0.00196 0.00491 0.00295 -1.14587 D40 -1.18002 -0.00001 -0.00179 0.00128 -0.00052 -1.18054 D41 0.96833 -0.00015 -0.00156 -0.00150 -0.00306 0.96527 D42 2.99906 0.00013 -0.00152 0.00203 0.00051 2.99957 D43 -2.10262 -0.00020 -0.00372 -0.00514 -0.00887 -2.11149 D44 1.00650 -0.00007 0.00041 -0.00222 -0.00181 1.00470 D45 0.04074 -0.00014 -0.00318 -0.00551 -0.00869 0.03205 D46 -3.13332 0.00000 0.00095 -0.00259 -0.00163 -3.13495 D47 2.14663 0.00004 -0.00367 -0.00308 -0.00676 2.13986 D48 -1.02743 0.00018 0.00046 -0.00016 0.00030 -1.02713 D49 0.00797 0.00006 0.00035 0.00087 0.00123 0.00920 D50 2.10909 -0.00005 -0.00081 0.00139 0.00059 2.10968 D51 -2.09159 -0.00006 -0.00071 0.00140 0.00069 -2.09090 D52 -2.09123 0.00010 0.00110 -0.00013 0.00097 -2.09026 D53 0.00989 -0.00001 -0.00006 0.00039 0.00033 0.01022 D54 2.09239 -0.00002 0.00004 0.00040 0.00043 2.09283 D55 2.11130 0.00013 0.00119 -0.00004 0.00115 2.11245 D56 -2.07077 0.00002 0.00003 0.00048 0.00051 -2.07026 D57 0.01174 0.00001 0.00013 0.00048 0.00061 0.01235 D58 0.00687 0.00030 0.00178 0.00196 0.00375 0.01063 D59 -2.11032 0.00002 0.00139 -0.00049 0.00090 -2.10942 D60 2.12970 0.00003 0.00107 -0.00163 -0.00056 2.12915 D61 2.13291 0.00025 0.00259 -0.00041 0.00218 2.13509 D62 0.01571 -0.00002 0.00219 -0.00286 -0.00067 0.01504 D63 -2.02745 -0.00001 0.00187 -0.00400 -0.00213 -2.02958 D64 -2.10085 0.00018 0.00088 -0.00029 0.00059 -2.10027 D65 2.06513 -0.00010 0.00049 -0.00274 -0.00226 2.06287 D66 0.02197 -0.00008 0.00017 -0.00388 -0.00372 0.01825 D67 -2.09266 -0.00026 0.00159 -0.01099 -0.00940 -2.10207 D68 2.07364 -0.00023 0.00067 -0.00934 -0.00868 2.06496 D69 -0.01590 -0.00016 0.00155 -0.00787 -0.00633 -0.02222 D70 2.06496 0.00030 -0.00294 0.01260 0.00963 2.07459 D71 -0.02046 0.00030 -0.00179 0.01428 0.01244 -0.00802 D72 -2.10514 0.00037 -0.00190 0.01353 0.01161 -2.09352 D73 0.00387 0.00034 -0.00277 0.01703 0.01427 0.01814 D74 -2.08012 -0.00093 -0.00464 0.00902 0.00438 -2.07574 D75 2.10091 0.00041 -0.00194 0.01260 0.01062 2.11153 D76 0.01133 -0.00039 0.00288 -0.01965 -0.01681 -0.00548 D77 2.10422 -0.00033 0.00158 -0.01627 -0.01471 2.08951 D78 -2.08599 0.00023 -0.00028 -0.01185 -0.01215 -2.09814 D79 0.00257 0.00003 -0.00028 0.00250 0.00221 0.00478 D80 -3.10896 -0.00013 -0.00397 -0.00487 -0.00880 -3.11776 D81 3.11076 0.00018 0.00395 0.00562 0.00953 3.12029 D82 -0.00077 0.00002 0.00026 -0.00174 -0.00148 -0.00225 Item Value Threshold Converged? Maximum Force 0.003937 0.000450 NO RMS Force 0.000475 0.000300 NO Maximum Displacement 0.022620 0.001800 NO RMS Displacement 0.004494 0.001200 NO Predicted change in Energy=-7.424693D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.887911 2.718697 2.263184 2 6 0 -2.934757 5.088311 2.328137 3 6 0 -1.731259 3.393218 0.872190 4 1 0 -0.666834 3.441326 0.621696 5 1 0 -2.212461 2.766637 0.114724 6 6 0 -2.366191 4.811584 0.908404 7 1 0 -1.628290 5.582506 0.666322 8 1 0 -3.176584 4.897982 0.177931 9 1 0 -3.402897 6.076223 2.373390 10 1 0 -1.471379 1.707017 2.253799 11 6 0 -1.769578 5.006883 3.346956 12 1 0 -2.135512 5.266677 4.346626 13 6 0 -1.148140 3.584884 3.315004 14 1 0 -1.203603 3.096956 4.294612 15 8 0 -0.699152 5.890703 3.016921 16 8 0 0.226728 3.784091 2.994231 17 6 0 0.494334 5.160829 2.820850 18 1 0 1.250854 5.484290 3.552338 19 1 0 0.871194 5.338362 1.801986 20 6 0 -3.894958 3.969945 2.677721 21 1 0 -4.938298 4.166784 2.911465 22 6 0 -3.354534 2.744237 2.640865 23 1 0 -3.907706 1.830486 2.843188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.591366 0.000000 3 C 1.553829 2.538017 0.000000 4 H 2.169725 3.281460 1.094561 0.000000 5 H 2.173364 3.288021 1.094493 1.761020 0.000000 6 C 2.538574 1.554184 1.554417 2.201732 2.198947 7 H 3.289191 2.170879 2.201356 2.347561 2.928248 8 H 3.279976 2.172118 2.198926 2.935579 2.340119 9 H 3.685147 1.094154 3.499499 4.182961 4.179960 10 H 1.094113 3.685126 2.195371 2.513738 2.499528 11 C 2.534632 1.549924 2.954631 3.330774 3.957546 12 H 3.300642 2.178280 3.967994 4.400458 4.915803 13 C 1.550441 2.534995 2.518750 2.739740 3.470461 14 H 2.176707 3.290807 3.475509 3.727871 4.312582 15 O 3.470287 2.473092 3.450006 3.426018 4.524670 16 O 2.478143 3.484201 2.913683 2.558292 3.908505 17 C 3.456891 3.465067 3.446011 3.023455 4.514645 18 H 4.377472 4.378904 4.522031 4.054613 5.585461 19 H 3.832494 3.850276 3.379477 2.712446 4.355405 20 C 2.401187 1.514905 2.876482 3.863608 3.293585 21 H 3.438326 2.281153 3.878421 4.900484 4.148778 22 C 1.514687 2.401811 2.486847 3.433178 2.772403 23 H 2.281424 3.438798 3.326242 4.246538 3.345855 6 7 8 9 10 6 C 0.000000 7 H 1.094268 0.000000 8 H 1.094437 1.761907 0.000000 9 H 2.195508 2.511388 2.501902 0.000000 10 H 3.499874 4.190957 4.171236 4.778601 0.000000 11 C 2.518060 2.745378 3.469041 2.181525 3.488987 12 H 3.475874 3.728493 4.312516 2.480986 4.182365 13 C 2.963135 3.352097 3.959803 3.489604 2.181061 14 H 3.969631 4.418462 4.907485 4.171813 2.483656 15 O 2.896439 2.546290 3.896541 2.785460 4.322259 16 O 3.482764 3.477721 4.555747 4.337452 2.783171 17 C 3.458616 3.053741 4.530977 4.028223 4.014274 18 H 4.530555 4.077769 5.597552 4.837117 4.833688 19 H 3.399507 2.756221 4.383606 4.374791 4.344934 20 C 2.485150 3.432764 2.761569 2.184296 3.342797 21 H 3.323215 4.242769 3.333241 2.508573 4.301454 22 C 2.872659 3.864520 3.276634 3.343055 2.184472 23 H 3.873836 4.900218 4.128882 4.301375 2.509644 11 12 13 14 15 11 C 0.000000 12 H 1.095783 0.000000 13 C 1.552187 2.206258 0.000000 14 H 2.205946 2.361959 1.095802 0.000000 15 O 1.426841 2.054423 2.367962 3.113196 0.000000 16 O 2.367461 3.099550 1.425777 2.051583 2.301213 17 C 2.329332 3.042250 2.329273 3.051973 1.412646 18 H 3.064818 3.485071 3.069078 3.503526 2.062612 19 H 3.077415 3.939620 3.072721 3.942317 2.060857 20 C 2.457714 2.749984 2.845947 3.258809 3.744001 21 H 3.306994 3.335426 3.855743 4.123782 4.577486 22 C 2.851353 3.279991 2.455469 2.736017 4.134335 23 H 3.861978 4.148302 3.303896 3.320053 5.177873 16 17 18 19 20 16 O 0.000000 17 C 1.413182 0.000000 18 H 2.061793 1.100919 0.000000 19 H 2.062169 1.100738 1.796988 0.000000 20 C 4.137997 4.550229 5.434848 5.035443 0.000000 21 H 5.179846 5.523571 6.360200 6.029406 1.087171 22 C 3.745878 4.548198 5.435832 5.028914 1.340066 23 H 4.575252 5.519932 6.361125 6.018902 2.145886 21 22 23 21 H 0.000000 22 C 2.145967 0.000000 23 H 2.554422 1.087140 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.802903 -1.297266 -0.011710 2 6 0 0.814521 1.293716 -0.054765 3 6 0 0.729237 -0.754047 1.442205 4 1 0 -0.181793 -1.134455 1.914834 5 1 0 1.576412 -1.145963 2.013705 6 6 0 0.744254 0.800097 1.417271 7 1 0 -0.154135 1.212770 1.886335 8 1 0 1.605883 1.193476 1.965579 9 1 0 0.843446 2.386670 -0.097062 10 1 0 0.820827 -2.391216 -0.017570 11 6 0 -0.433386 0.767089 -0.808195 12 1 0 -0.439556 1.160631 -1.830852 13 6 0 -0.435949 -0.784997 -0.790615 14 1 0 -0.428142 -1.201151 -1.804290 15 8 0 -1.651640 1.150667 -0.172115 16 8 0 -1.665889 -1.150500 -0.168927 17 6 0 -2.392396 0.005463 0.195793 18 1 0 -3.363279 0.009693 -0.323236 19 1 0 -2.559193 0.008849 1.283815 20 6 0 2.019653 0.651320 -0.710449 21 1 0 2.821833 1.248053 -1.137481 22 6 0 2.015359 -0.688503 -0.685235 23 1 0 2.812741 -1.305934 -1.091235 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0281846 1.1693454 1.0661245 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 675.7145428999 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= 7.04D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 2\exo_Initial product_631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000610 -0.000339 -0.000720 Ang= 0.11 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.584644091 A.U. after 10 cycles NFock= 10 Conv=0.82D-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 0.000123751 0.000118329 0.000164551 2 6 0.000045252 -0.000194544 0.000131924 3 6 0.000004743 0.000155886 -0.000133722 4 1 -0.000013202 0.000081739 0.000037719 5 1 -0.000044180 -0.000022785 -0.000001321 6 6 0.000049292 -0.000127370 0.000054624 7 1 0.000063740 -0.000028256 0.000027496 8 1 -0.000018564 -0.000014525 -0.000070771 9 1 0.000023518 -0.000029622 -0.000027862 10 1 -0.000027513 -0.000011352 -0.000047532 11 6 0.000200899 0.000281474 -0.000083507 12 1 0.000071646 -0.000079667 0.000162405 13 6 -0.000057726 0.000047718 0.000418293 14 1 -0.000046164 0.000159976 0.000077072 15 8 -0.000365421 0.000065186 -0.000612778 16 8 0.000151732 -0.000249800 -0.001052771 17 6 -0.000461196 -0.000344890 0.000687813 18 1 0.000029011 -0.000055837 -0.000030959 19 1 0.000079097 0.000096790 0.000330655 20 6 0.000164889 -0.000578458 -0.000183266 21 1 0.000210678 -0.000149675 0.000024967 22 6 -0.000234355 0.000653777 0.000108230 23 1 0.000050073 0.000225906 0.000018739 ------------------------------------------------------------------- Cartesian Forces: Max 0.001052771 RMS 0.000247769 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000821788 RMS 0.000128118 Search for a local minimum. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 DE= -8.58D-05 DEPred=-7.42D-05 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 5.27D-02 DXNew= 4.0363D+00 1.5810D-01 Trust test= 1.16D+00 RLast= 5.27D-02 DXMaxT set to 2.40D+00 ITU= 1 1 0 1 1 1 0 1 0 Eigenvalues --- 0.00381 0.00442 0.00504 0.00766 0.01041 Eigenvalues --- 0.01130 0.02127 0.02970 0.03286 0.03624 Eigenvalues --- 0.04311 0.04522 0.04605 0.05066 0.05129 Eigenvalues --- 0.05193 0.05229 0.05759 0.06548 0.07031 Eigenvalues --- 0.07458 0.07739 0.07858 0.07871 0.08266 Eigenvalues --- 0.08642 0.08701 0.09270 0.09513 0.10516 Eigenvalues --- 0.11017 0.12038 0.12759 0.15137 0.15973 Eigenvalues --- 0.16317 0.19199 0.22084 0.25331 0.25734 Eigenvalues --- 0.26896 0.27171 0.27557 0.29122 0.29583 Eigenvalues --- 0.29854 0.30883 0.31458 0.31470 0.31561 Eigenvalues --- 0.31576 0.31582 0.31582 0.31626 0.31729 Eigenvalues --- 0.35672 0.36813 0.37161 0.37230 0.38234 Eigenvalues --- 0.39320 0.42149 0.52904 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 RFO step: Lambda=-9.89299757D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.17750 -0.17750 Iteration 1 RMS(Cart)= 0.01470434 RMS(Int)= 0.00023310 Iteration 2 RMS(Cart)= 0.00028586 RMS(Int)= 0.00007743 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00007743 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93631 0.00005 0.00017 0.00179 0.00196 2.93827 R2 2.06757 0.00000 0.00007 0.00009 0.00016 2.06774 R3 2.92991 -0.00027 -0.00014 -0.00218 -0.00233 2.92757 R4 2.86234 -0.00009 -0.00014 -0.00063 -0.00075 2.86159 R5 2.93698 0.00001 -0.00007 0.00030 0.00022 2.93720 R6 2.06765 -0.00004 0.00007 -0.00001 0.00006 2.06771 R7 2.92893 -0.00014 0.00006 -0.00077 -0.00072 2.92821 R8 2.86276 -0.00010 0.00004 0.00006 0.00012 2.86288 R9 2.06842 -0.00002 0.00007 -0.00014 -0.00007 2.06835 R10 2.06829 0.00003 0.00010 0.00008 0.00018 2.06847 R11 2.93742 -0.00026 0.00005 0.00019 0.00023 2.93765 R12 2.06787 0.00002 0.00005 0.00001 0.00006 2.06792 R13 2.06819 0.00006 0.00012 0.00020 0.00033 2.06851 R14 2.07073 0.00011 0.00006 0.00052 0.00057 2.07130 R15 2.93321 -0.00007 0.00013 0.00062 0.00075 2.93396 R16 2.69634 -0.00039 0.00002 -0.00133 -0.00128 2.69505 R17 2.07077 0.00000 0.00017 0.00069 0.00087 2.07163 R18 2.69433 -0.00006 0.00000 -0.00006 -0.00008 2.69425 R19 2.66951 0.00001 -0.00207 0.00031 -0.00177 2.66774 R20 2.67053 -0.00019 -0.00011 -0.00194 -0.00209 2.66844 R21 2.08044 -0.00002 -0.00016 0.00012 -0.00004 2.08039 R22 2.08009 -0.00026 -0.00025 -0.00151 -0.00175 2.07834 R23 2.05445 -0.00022 -0.00003 0.00020 0.00018 2.05463 R24 2.53236 -0.00082 0.00117 0.00033 0.00155 2.53391 R25 2.05440 -0.00021 -0.00004 0.00015 0.00012 2.05451 A1 1.93407 -0.00003 0.00004 -0.00071 -0.00068 1.93339 A2 1.89303 0.00007 -0.00002 0.00007 0.00005 1.89308 A3 1.88969 0.00000 -0.00022 -0.00101 -0.00124 1.88845 A4 1.91851 -0.00002 0.00015 0.00108 0.00124 1.91976 A5 1.96747 0.00004 0.00013 0.00106 0.00121 1.96868 A6 1.85815 -0.00005 -0.00010 -0.00052 -0.00065 1.85751 A7 1.93378 -0.00003 -0.00005 -0.00096 -0.00102 1.93276 A8 1.89241 0.00003 -0.00025 0.00058 0.00034 1.89275 A9 1.88728 0.00000 -0.00014 -0.00173 -0.00187 1.88541 A10 1.91973 -0.00003 0.00015 0.00061 0.00076 1.92049 A11 1.96690 0.00004 0.00030 0.00172 0.00204 1.96894 A12 1.86087 -0.00001 -0.00002 -0.00025 -0.00030 1.86057 A13 1.89863 0.00003 0.00002 0.00039 0.00041 1.89903 A14 1.90361 0.00003 -0.00003 -0.00047 -0.00051 1.90310 A15 1.91142 -0.00008 0.00017 0.00013 0.00032 1.91173 A16 1.86955 0.00002 0.00013 0.00157 0.00170 1.87125 A17 1.94169 0.00003 -0.00015 -0.00099 -0.00116 1.94053 A18 1.93790 -0.00002 -0.00014 -0.00058 -0.00071 1.93719 A19 1.91047 -0.00001 0.00019 0.00056 0.00075 1.91122 A20 1.90005 0.00002 -0.00009 0.00061 0.00052 1.90058 A21 1.90156 0.00003 -0.00003 -0.00072 -0.00076 1.90080 A22 1.94148 0.00000 -0.00021 -0.00092 -0.00114 1.94033 A23 1.93793 -0.00005 0.00002 -0.00049 -0.00046 1.93747 A24 1.87135 0.00001 0.00012 0.00098 0.00110 1.87245 A25 1.91365 0.00012 -0.00011 -0.00060 -0.00073 1.91291 A26 1.91302 -0.00008 0.00019 0.00039 0.00059 1.91361 A27 1.95994 -0.00006 0.00024 -0.00153 -0.00120 1.95874 A28 1.94946 -0.00008 -0.00040 -0.00097 -0.00136 1.94810 A29 1.89093 -0.00001 -0.00021 0.00163 0.00145 1.89237 A30 1.83626 0.00010 0.00029 0.00111 0.00128 1.83754 A31 1.91214 -0.00002 0.00016 0.00076 0.00093 1.91307 A32 1.91087 0.00009 0.00016 0.00093 0.00107 1.91194 A33 1.96658 -0.00022 -0.00031 -0.00355 -0.00375 1.96283 A34 1.94901 -0.00007 0.00029 0.00066 0.00097 1.94998 A35 1.83661 0.00017 -0.00083 -0.00118 -0.00217 1.83444 A36 1.88825 0.00006 0.00050 0.00230 0.00282 1.89107 A37 1.92398 -0.00028 -0.00003 -0.00161 -0.00211 1.92187 A38 1.92444 -0.00041 0.00024 0.00032 -0.00002 1.92442 A39 1.90322 0.00042 0.00032 0.00079 0.00069 1.90390 A40 1.91403 0.00006 -0.00064 0.00006 -0.00046 1.91358 A41 1.91176 -0.00021 -0.00066 -0.00480 -0.00538 1.90638 A42 1.91223 -0.00008 0.00159 0.00501 0.00669 1.91893 A43 1.91295 -0.00008 -0.00037 -0.00135 -0.00161 1.91134 A44 1.90960 -0.00012 -0.00024 0.00029 0.00003 1.90963 A45 2.12261 0.00010 0.00030 0.00318 0.00348 2.12609 A46 1.99685 0.00004 -0.00002 0.00024 0.00021 1.99706 A47 2.16342 -0.00014 -0.00025 -0.00341 -0.00366 2.15977 A48 1.99628 0.00011 0.00001 0.00079 0.00080 1.99708 A49 2.12342 0.00003 0.00020 0.00269 0.00288 2.12630 A50 2.16332 -0.00014 -0.00017 -0.00359 -0.00377 2.15956 D1 -1.04265 -0.00005 -0.00011 0.00013 0.00002 -1.04263 D2 0.99100 0.00000 0.00003 0.00195 0.00199 0.99299 D3 3.11500 -0.00005 -0.00005 0.00102 0.00099 3.11599 D4 1.06478 -0.00005 0.00008 0.00107 0.00117 1.06594 D5 3.09842 0.00000 0.00023 0.00289 0.00314 3.10156 D6 -1.06076 -0.00005 0.00015 0.00196 0.00214 -1.05862 D7 3.07441 -0.00008 -0.00016 -0.00005 -0.00021 3.07420 D8 -1.17512 -0.00003 -0.00001 0.00178 0.00176 -1.17336 D9 0.94888 -0.00008 -0.00009 0.00085 0.00076 0.94964 D10 1.04977 0.00004 -0.00074 0.00090 0.00014 1.04991 D11 -3.09056 0.00000 -0.00016 0.00282 0.00265 -3.08791 D12 -0.98843 -0.00002 0.00038 0.00404 0.00451 -0.98393 D13 -3.11639 0.00004 -0.00060 0.00073 0.00010 -3.11629 D14 -0.97353 -0.00001 -0.00003 0.00265 0.00261 -0.97092 D15 1.12860 -0.00002 0.00051 0.00387 0.00447 1.13306 D16 -0.98033 0.00004 -0.00041 0.00232 0.00189 -0.97845 D17 1.16252 -0.00001 0.00016 0.00424 0.00440 1.16692 D18 -3.01854 -0.00002 0.00070 0.00546 0.00626 -3.01228 D19 -1.00840 0.00002 -0.00012 0.00289 0.00277 -1.00563 D20 2.11463 0.00000 0.00178 -0.00361 -0.00185 2.11278 D21 3.12879 0.00003 -0.00011 0.00381 0.00371 3.13250 D22 -0.03137 0.00001 0.00179 -0.00269 -0.00090 -0.03227 D23 1.02394 0.00006 -0.00031 0.00219 0.00189 1.02583 D24 -2.13622 0.00005 0.00159 -0.00431 -0.00273 -2.13895 D25 -3.12474 0.00003 -0.00035 0.00036 0.00000 -3.12474 D26 1.03287 0.00003 -0.00016 0.00077 0.00060 1.03347 D27 -1.00258 -0.00002 -0.00023 -0.00034 -0.00058 -1.00316 D28 1.05009 0.00006 -0.00034 -0.00017 -0.00054 1.04955 D29 -1.07548 0.00006 -0.00015 0.00023 0.00007 -1.07541 D30 -3.11093 0.00001 -0.00022 -0.00088 -0.00111 -3.11205 D31 -0.96116 0.00006 -0.00011 0.00073 0.00062 -0.96054 D32 -3.08673 0.00005 0.00008 0.00113 0.00122 -3.08551 D33 1.16100 0.00001 0.00001 0.00002 0.00004 1.16104 D34 3.07424 0.00000 0.00021 0.00411 0.00432 3.07856 D35 -1.06314 -0.00007 -0.00024 0.00276 0.00254 -1.06060 D36 0.97116 -0.00003 0.00039 0.00346 0.00378 0.97494 D37 0.95721 0.00004 0.00034 0.00455 0.00490 0.96211 D38 3.10302 -0.00003 -0.00011 0.00320 0.00311 3.10612 D39 -1.14587 0.00000 0.00052 0.00390 0.00435 -1.14152 D40 -1.18054 0.00001 -0.00009 0.00225 0.00215 -1.17839 D41 0.96527 -0.00006 -0.00054 0.00090 0.00037 0.96563 D42 2.99957 -0.00002 0.00009 0.00161 0.00161 3.00118 D43 -2.11149 -0.00001 -0.00157 0.00335 0.00177 -2.10973 D44 1.00470 0.00003 -0.00032 0.00338 0.00305 1.00775 D45 0.03205 -0.00003 -0.00154 0.00204 0.00049 0.03253 D46 -3.13495 0.00001 -0.00029 0.00207 0.00177 -3.13317 D47 2.13986 -0.00004 -0.00120 0.00366 0.00245 2.14232 D48 -1.02713 0.00000 0.00005 0.00369 0.00374 -1.02339 D49 0.00920 -0.00001 0.00022 -0.00191 -0.00170 0.00750 D50 2.10968 0.00000 0.00010 -0.00138 -0.00128 2.10840 D51 -2.09090 -0.00001 0.00012 -0.00107 -0.00095 -2.09185 D52 -2.09026 -0.00001 0.00017 -0.00185 -0.00167 -2.09193 D53 0.01022 0.00001 0.00006 -0.00131 -0.00125 0.00896 D54 2.09283 -0.00001 0.00008 -0.00100 -0.00093 2.09190 D55 2.11245 -0.00004 0.00020 -0.00279 -0.00258 2.10987 D56 -2.07026 -0.00002 0.00009 -0.00225 -0.00216 -2.07241 D57 0.01235 -0.00003 0.00011 -0.00194 -0.00183 0.01052 D58 0.01063 0.00003 0.00067 -0.00296 -0.00229 0.00833 D59 -2.10942 -0.00002 0.00016 -0.00508 -0.00492 -2.11434 D60 2.12915 -0.00015 -0.00010 -0.00746 -0.00750 2.12164 D61 2.13509 0.00008 0.00039 -0.00410 -0.00371 2.13137 D62 0.01504 0.00003 -0.00012 -0.00622 -0.00635 0.00869 D63 -2.02958 -0.00010 -0.00038 -0.00860 -0.00893 -2.03851 D64 -2.10027 0.00008 0.00010 -0.00200 -0.00193 -2.10220 D65 2.06287 0.00003 -0.00040 -0.00412 -0.00456 2.05831 D66 0.01825 -0.00010 -0.00066 -0.00650 -0.00714 0.01111 D67 -2.10207 -0.00001 -0.00167 -0.02640 -0.02802 -2.13009 D68 2.06496 -0.00012 -0.00154 -0.02578 -0.02732 2.03763 D69 -0.02222 -0.00008 -0.00112 -0.02606 -0.02715 -0.04938 D70 2.07459 0.00021 0.00171 0.03508 0.03675 2.11134 D71 -0.00802 0.00025 0.00221 0.03685 0.03902 0.03100 D72 -2.09352 0.00022 0.00206 0.03556 0.03764 -2.05589 D73 0.01814 0.00024 0.00253 0.05002 0.05254 0.07068 D74 -2.07574 0.00004 0.00078 0.04338 0.04421 -2.03153 D75 2.11153 0.00028 0.00189 0.04596 0.04777 2.15930 D76 -0.00548 -0.00031 -0.00298 -0.05456 -0.05760 -0.06308 D77 2.08951 -0.00003 -0.00261 -0.05098 -0.05366 2.03585 D78 -2.09814 -0.00027 -0.00216 -0.04837 -0.05048 -2.14862 D79 0.00478 -0.00004 0.00039 -0.00453 -0.00414 0.00064 D80 -3.11776 -0.00003 -0.00156 0.00206 0.00050 -3.11727 D81 3.12029 0.00001 0.00169 -0.00438 -0.00270 3.11759 D82 -0.00225 0.00002 -0.00026 0.00221 0.00193 -0.00032 Item Value Threshold Converged? Maximum Force 0.000822 0.000450 NO RMS Force 0.000128 0.000300 YES Maximum Displacement 0.089121 0.001800 NO RMS Displacement 0.014701 0.001200 NO Predicted change in Energy=-4.943053D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.888858 2.716622 2.261350 2 6 0 -2.934317 5.089138 2.324949 3 6 0 -1.740999 3.387663 0.866554 4 1 0 -0.678378 3.434627 0.608451 5 1 0 -2.229554 2.759874 0.114676 6 6 0 -2.373511 4.807236 0.903022 7 1 0 -1.634917 5.575529 0.654645 8 1 0 -3.188269 4.892596 0.177037 9 1 0 -3.400199 6.078223 2.368652 10 1 0 -1.472764 1.704676 2.251263 11 6 0 -1.764825 5.007914 3.338249 12 1 0 -2.127265 5.267198 4.339655 13 6 0 -1.143619 3.585405 3.305321 14 1 0 -1.189924 3.099563 4.286952 15 8 0 -0.697472 5.892104 3.002245 16 8 0 0.227028 3.786243 2.968102 17 6 0 0.501344 5.165186 2.836850 18 1 0 1.231436 5.477122 3.599499 19 1 0 0.910673 5.364634 1.835725 20 6 0 -3.893600 3.971802 2.680572 21 1 0 -4.936889 4.165709 2.917408 22 6 0 -3.352893 2.745223 2.647162 23 1 0 -3.909164 1.834342 2.854202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.593426 0.000000 3 C 1.554867 2.538886 0.000000 4 H 2.170913 3.282230 1.094526 0.000000 5 H 2.173972 3.287471 1.094590 1.762173 0.000000 6 C 2.539804 1.554300 1.554538 2.200978 2.198614 7 H 3.289276 2.171390 2.200663 2.345328 2.927981 8 H 3.281416 2.171785 2.198828 2.934509 2.339129 9 H 3.687279 1.094187 3.499765 4.182728 4.178786 10 H 1.094199 3.687296 2.195863 2.514480 2.500235 11 C 2.534780 1.549543 2.955512 3.332776 3.957408 12 H 3.298731 2.177631 3.967906 4.402212 4.914019 13 C 1.549206 2.535535 2.518640 2.740855 3.470010 14 H 2.176745 3.294051 3.476465 3.728983 4.313248 15 O 3.471601 2.471226 3.452876 3.430715 4.527273 16 O 2.473976 3.479264 2.906630 2.551734 3.902598 17 C 3.469831 3.474419 3.474156 3.058160 4.544619 18 H 4.375756 4.373615 4.546449 4.094575 5.613010 19 H 3.876918 3.885767 3.446603 2.784997 4.428071 20 C 2.402128 1.514969 2.874991 3.862628 3.289627 21 H 3.438133 2.283424 3.876218 4.899049 4.142625 22 C 1.514288 2.402700 2.486261 3.432878 2.770485 23 H 2.282878 3.438624 3.326333 4.247622 3.344055 6 7 8 9 10 6 C 0.000000 7 H 1.094298 0.000000 8 H 1.094610 1.762784 0.000000 9 H 2.194895 2.511322 2.500760 0.000000 10 H 3.500711 4.190345 4.172314 4.780868 0.000000 11 C 2.518154 2.746051 3.468826 2.181772 3.489730 12 H 3.476010 3.730519 4.312012 2.482534 4.181066 13 C 2.962523 3.350829 3.959230 3.490507 2.180944 14 H 3.970895 4.418381 4.909150 4.175836 2.483896 15 O 2.897030 2.547597 3.896779 2.782232 4.324304 16 O 3.474159 3.467055 4.547341 4.332353 2.781379 17 C 3.483190 3.081236 4.556551 4.034214 4.026803 18 H 4.551415 4.110698 5.620383 4.829943 4.833403 19 H 3.459262 2.814153 4.446953 4.401913 4.387338 20 C 2.483607 3.431905 2.759175 2.185806 3.344341 21 H 3.322682 4.243903 3.331017 2.514012 4.301232 22 C 2.872822 3.864221 3.277168 3.344951 2.185031 23 H 3.873426 4.899667 4.127932 4.301782 2.513244 11 12 13 14 15 11 C 0.000000 12 H 1.096086 0.000000 13 C 1.552582 2.205863 0.000000 14 H 2.207341 2.362208 1.096260 0.000000 15 O 1.426161 2.055111 2.368916 3.113081 0.000000 16 O 2.365791 3.101141 1.425737 2.053935 2.300112 17 C 2.326297 3.029589 2.328321 3.038089 1.411709 18 H 3.044009 3.445689 3.050578 3.462422 2.061458 19 H 3.089194 3.938048 3.089577 3.943548 2.055510 20 C 2.457183 2.747825 2.846403 3.263606 3.742495 21 H 3.308837 3.336173 3.856958 4.129415 4.578242 22 C 2.849444 3.275218 2.453563 2.737317 4.132821 23 H 3.860576 4.143215 3.304234 3.323826 5.177096 16 17 18 19 20 16 O 0.000000 17 C 1.412077 0.000000 18 H 2.065568 1.100896 0.000000 19 H 2.059360 1.099810 1.796230 0.000000 20 C 4.134813 4.556766 5.420001 5.072947 0.000000 21 H 5.178088 5.529902 6.342972 6.066419 1.087264 22 C 3.742000 4.554926 5.420913 5.069294 1.340887 23 H 4.575038 5.526971 6.344374 6.060617 2.144558 21 22 23 21 H 0.000000 22 C 2.144728 0.000000 23 H 2.548625 1.087202 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.805978 -1.297728 -0.019011 2 6 0 0.812263 1.295493 -0.051061 3 6 0 0.741897 -0.759449 1.438302 4 1 0 -0.164756 -1.143100 1.916611 5 1 0 1.595370 -1.150398 2.001213 6 6 0 0.752254 0.794937 1.419208 7 1 0 -0.144731 1.202051 1.895825 8 1 0 1.616704 1.188328 1.963397 9 1 0 0.837689 2.388780 -0.087421 10 1 0 0.825947 -2.391706 -0.028151 11 6 0 -0.437715 0.768326 -0.799883 12 1 0 -0.447852 1.163611 -1.822161 13 6 0 -0.437674 -0.784202 -0.786905 14 1 0 -0.438929 -1.198493 -1.801867 15 8 0 -1.652373 1.149608 -0.157104 16 8 0 -1.660079 -1.150483 -0.151069 17 6 0 -2.404691 0.003168 0.178480 18 1 0 -3.354901 0.008354 -0.377440 19 1 0 -2.612916 0.009918 1.258377 20 6 0 2.015494 0.657591 -0.714724 21 1 0 2.817218 1.254169 -1.143065 22 6 0 2.012181 -0.683182 -0.697595 23 1 0 2.810852 -1.294243 -1.110798 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0302825 1.1679382 1.0642094 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 675.6258696296 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= 7.02D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 2\exo_Initial product_631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001580 -0.001197 -0.000668 Ang= -0.24 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.584764310 A.U. after 10 cycles NFock= 10 Conv=0.81D-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 0.000067875 0.000228251 -0.000346108 2 6 0.000061728 -0.000426070 -0.000215922 3 6 -0.000086802 0.000163812 0.000113934 4 1 -0.000094615 -0.000024094 0.000074443 5 1 0.000071341 -0.000047868 0.000065742 6 6 0.000122121 -0.000206240 -0.000053158 7 1 -0.000034153 -0.000006062 0.000053401 8 1 0.000115817 0.000053983 -0.000041833 9 1 -0.000065602 -0.000118551 0.000116059 10 1 -0.000095711 0.000030587 0.000041260 11 6 -0.000472314 0.000336048 0.000764451 12 1 -0.000005291 -0.000198747 0.000158842 13 6 0.000403802 0.000497699 0.000669845 14 1 -0.000189130 0.000342560 0.000013129 15 8 -0.001136976 0.000006630 -0.001085220 16 8 0.000554046 -0.000664556 -0.001398666 17 6 -0.000215607 0.000401718 0.000348519 18 1 0.000375362 -0.000449699 0.000426575 19 1 0.000580411 -0.000127575 0.000208623 20 6 0.000514989 -0.001475135 0.000181404 21 1 0.000338919 0.000171298 -0.000018623 22 6 -0.001140803 0.001418660 -0.000052546 23 1 0.000330593 0.000093350 -0.000024148 ------------------------------------------------------------------- Cartesian Forces: Max 0.001475135 RMS 0.000467603 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001524156 RMS 0.000227942 Search for a local minimum. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 DE= -1.20D-04 DEPred=-4.94D-05 R= 2.43D+00 TightC=F SS= 1.41D+00 RLast= 1.52D-01 DXNew= 4.0363D+00 4.5681D-01 Trust test= 2.43D+00 RLast= 1.52D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 0 1 1 1 0 1 0 Eigenvalues --- -0.00350 0.00441 0.00475 0.00748 0.01022 Eigenvalues --- 0.01071 0.02066 0.02967 0.03283 0.03623 Eigenvalues --- 0.04305 0.04510 0.04602 0.05012 0.05082 Eigenvalues --- 0.05185 0.05199 0.05722 0.06540 0.06960 Eigenvalues --- 0.07121 0.07738 0.07803 0.07859 0.08221 Eigenvalues --- 0.08285 0.08651 0.09210 0.09462 0.10500 Eigenvalues --- 0.10845 0.11484 0.12303 0.14901 0.15965 Eigenvalues --- 0.16306 0.19119 0.19515 0.24208 0.25628 Eigenvalues --- 0.26480 0.27171 0.27425 0.29004 0.29346 Eigenvalues --- 0.29837 0.30389 0.31457 0.31468 0.31529 Eigenvalues --- 0.31563 0.31582 0.31582 0.31604 0.31682 Eigenvalues --- 0.35271 0.36787 0.37069 0.37229 0.37257 Eigenvalues --- 0.38747 0.39469 0.42368 Use linear search instead of GDIIS. RFO step: Lambda=-3.85341349D-03 EMin=-3.50350144D-03 I= 1 Eig= -3.50D-03 Dot1= -6.93D-04 I= 1 Stepn= -6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 6.93D-04. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -5.81D-06. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.05611758 RMS(Int)= 0.00400619 Iteration 2 RMS(Cart)= 0.00485550 RMS(Int)= 0.00116658 Iteration 3 RMS(Cart)= 0.00001889 RMS(Int)= 0.00116647 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00116647 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93827 -0.00033 0.00000 -0.00078 -0.00081 2.93746 R2 2.06774 -0.00007 0.00000 -0.00041 -0.00041 2.06733 R3 2.92757 0.00003 0.00000 -0.00190 -0.00210 2.92548 R4 2.86159 0.00017 0.00000 -0.00013 0.00014 2.86173 R5 2.93720 0.00002 0.00000 0.00170 0.00165 2.93886 R6 2.06771 -0.00007 0.00000 -0.00049 -0.00049 2.06722 R7 2.92821 -0.00018 0.00000 -0.00281 -0.00300 2.92522 R8 2.86288 -0.00018 0.00000 -0.00211 -0.00182 2.86106 R9 2.06835 -0.00011 0.00000 -0.00160 -0.00160 2.06676 R10 2.06847 -0.00005 0.00000 -0.00034 -0.00034 2.06813 R11 2.93765 -0.00037 0.00000 -0.00173 -0.00183 2.93582 R12 2.06792 -0.00004 0.00000 -0.00077 -0.00077 2.06715 R13 2.06851 -0.00005 0.00000 -0.00017 -0.00017 2.06834 R14 2.07130 0.00010 0.00000 0.00186 0.00186 2.07317 R15 2.93396 -0.00028 0.00000 0.00149 0.00136 2.93532 R16 2.69505 -0.00013 0.00000 -0.00143 -0.00118 2.69387 R17 2.07163 -0.00013 0.00000 0.00078 0.00078 2.07241 R18 2.69425 0.00039 0.00000 0.00311 0.00310 2.69735 R19 2.66774 0.00098 0.00000 0.00136 0.00105 2.66879 R20 2.66844 0.00004 0.00000 -0.00352 -0.00394 2.66449 R21 2.08039 0.00042 0.00000 0.00465 0.00465 2.08504 R22 2.07834 0.00000 0.00000 -0.00385 -0.00385 2.07448 R23 2.05463 -0.00030 0.00000 -0.00161 -0.00161 2.05302 R24 2.53391 -0.00152 0.00000 -0.00244 -0.00175 2.53215 R25 2.05451 -0.00025 0.00000 -0.00130 -0.00130 2.05321 A1 1.93339 -0.00003 0.00000 -0.00051 -0.00070 1.93270 A2 1.89308 0.00008 0.00000 -0.00080 -0.00060 1.89248 A3 1.88845 0.00003 0.00000 -0.00340 -0.00345 1.88500 A4 1.91976 -0.00009 0.00000 0.00115 0.00127 1.92103 A5 1.96868 -0.00001 0.00000 -0.00105 -0.00076 1.96792 A6 1.85751 0.00002 0.00000 0.00474 0.00434 1.86185 A7 1.93276 0.00002 0.00000 0.00102 0.00084 1.93360 A8 1.89275 0.00003 0.00000 0.00029 0.00050 1.89325 A9 1.88541 0.00008 0.00000 0.00550 0.00546 1.89086 A10 1.92049 -0.00009 0.00000 -0.00166 -0.00154 1.91895 A11 1.96894 -0.00005 0.00000 -0.00104 -0.00076 1.96818 A12 1.86057 0.00001 0.00000 -0.00414 -0.00455 1.85602 A13 1.89903 -0.00006 0.00000 -0.00132 -0.00136 1.89767 A14 1.90310 0.00002 0.00000 -0.00236 -0.00240 1.90069 A15 1.91173 -0.00007 0.00000 -0.00152 -0.00138 1.91035 A16 1.87125 -0.00002 0.00000 0.00313 0.00315 1.87440 A17 1.94053 0.00014 0.00000 -0.00043 -0.00059 1.93995 A18 1.93719 -0.00002 0.00000 0.00246 0.00254 1.93973 A19 1.91122 -0.00013 0.00000 0.00073 0.00084 1.91207 A20 1.90058 0.00001 0.00000 -0.00266 -0.00270 1.89788 A21 1.90080 0.00008 0.00000 0.00177 0.00173 1.90253 A22 1.94033 0.00012 0.00000 -0.00222 -0.00236 1.93797 A23 1.93747 -0.00003 0.00000 0.00186 0.00194 1.93940 A24 1.87245 -0.00004 0.00000 0.00049 0.00051 1.87296 A25 1.91291 0.00010 0.00000 -0.00026 -0.00049 1.91242 A26 1.91361 -0.00003 0.00000 -0.00219 -0.00204 1.91156 A27 1.95874 -0.00005 0.00000 -0.00468 -0.00322 1.95552 A28 1.94810 -0.00008 0.00000 -0.00225 -0.00205 1.94605 A29 1.89237 0.00012 0.00000 0.01216 0.01252 1.90490 A30 1.83754 -0.00008 0.00000 -0.00282 -0.00482 1.83272 A31 1.91307 -0.00022 0.00000 0.00093 0.00107 1.91414 A32 1.91194 0.00017 0.00000 0.00285 0.00262 1.91456 A33 1.96283 -0.00027 0.00000 -0.01285 -0.01134 1.95149 A34 1.94998 -0.00021 0.00000 -0.00414 -0.00388 1.94610 A35 1.83444 0.00052 0.00000 0.00049 -0.00166 1.83279 A36 1.89107 0.00001 0.00000 0.01242 0.01285 1.90392 A37 1.92187 -0.00007 0.00000 -0.00502 -0.01272 1.90916 A38 1.92442 -0.00046 0.00000 -0.00724 -0.01538 1.90905 A39 1.90390 0.00006 0.00000 -0.00162 -0.00820 1.89570 A40 1.91358 0.00051 0.00000 0.00838 0.00987 1.92344 A41 1.90638 0.00033 0.00000 -0.00153 0.00025 1.90663 A42 1.91893 -0.00049 0.00000 0.00839 0.01006 1.92898 A43 1.91134 -0.00025 0.00000 -0.01194 -0.01032 1.90102 A44 1.90963 -0.00016 0.00000 -0.00177 -0.00186 1.90777 A45 2.12609 -0.00027 0.00000 0.00006 0.00007 2.12616 A46 1.99706 0.00009 0.00000 -0.00052 -0.00067 1.99639 A47 2.15977 0.00018 0.00000 0.00008 0.00008 2.15985 A48 1.99708 0.00011 0.00000 0.00043 0.00027 1.99735 A49 2.12630 -0.00028 0.00000 -0.00060 -0.00059 2.12571 A50 2.15956 0.00018 0.00000 0.00054 0.00055 2.16011 D1 -1.04263 -0.00002 0.00000 -0.00403 -0.00395 -1.04658 D2 0.99299 -0.00006 0.00000 -0.00233 -0.00228 0.99071 D3 3.11599 -0.00012 0.00000 -0.00173 -0.00153 3.11447 D4 1.06594 -0.00010 0.00000 -0.00344 -0.00320 1.06274 D5 3.10156 -0.00013 0.00000 -0.00175 -0.00152 3.10004 D6 -1.05862 -0.00019 0.00000 -0.00114 -0.00077 -1.05939 D7 3.07420 -0.00002 0.00000 -0.00006 -0.00021 3.07399 D8 -1.17336 -0.00006 0.00000 0.00163 0.00146 -1.17191 D9 0.94964 -0.00011 0.00000 0.00224 0.00221 0.95185 D10 1.04991 0.00026 0.00000 0.00313 0.00275 1.05266 D11 -3.08791 -0.00003 0.00000 0.00044 0.00034 -3.08757 D12 -0.98393 -0.00008 0.00000 0.00970 0.01092 -0.97300 D13 -3.11629 0.00022 0.00000 0.00270 0.00230 -3.11399 D14 -0.97092 -0.00007 0.00000 0.00001 -0.00012 -0.97104 D15 1.13306 -0.00012 0.00000 0.00927 0.01047 1.14353 D16 -0.97845 0.00017 0.00000 0.00503 0.00483 -0.97362 D17 1.16692 -0.00012 0.00000 0.00235 0.00241 1.16933 D18 -3.01228 -0.00017 0.00000 0.01160 0.01299 -2.99929 D19 -1.00563 -0.00008 0.00000 -0.01858 -0.01847 -1.02410 D20 2.11278 -0.00002 0.00000 -0.00146 -0.00145 2.11134 D21 3.13250 -0.00007 0.00000 -0.01481 -0.01464 3.11787 D22 -0.03227 0.00000 0.00000 0.00231 0.00238 -0.02989 D23 1.02583 0.00003 0.00000 -0.01876 -0.01865 1.00718 D24 -2.13895 0.00010 0.00000 -0.00163 -0.00163 -2.14057 D25 -3.12474 0.00008 0.00000 -0.00008 -0.00028 -3.12502 D26 1.03347 0.00000 0.00000 0.00386 0.00379 1.03727 D27 -1.00316 0.00000 0.00000 0.00377 0.00372 -0.99944 D28 1.04955 0.00016 0.00000 0.00116 0.00079 1.05035 D29 -1.07541 0.00008 0.00000 0.00510 0.00486 -1.07055 D30 -3.11205 0.00009 0.00000 0.00501 0.00479 -3.10726 D31 -0.96054 0.00009 0.00000 0.00300 0.00303 -0.95751 D32 -3.08551 0.00001 0.00000 0.00694 0.00710 -3.07841 D33 1.16104 0.00001 0.00000 0.00685 0.00703 1.16807 D34 3.07856 -0.00001 0.00000 0.00556 0.00568 3.08424 D35 -1.06060 -0.00006 0.00000 0.00115 0.00147 -1.05913 D36 0.97494 -0.00021 0.00000 -0.00656 -0.00770 0.96724 D37 0.96211 0.00001 0.00000 0.00514 0.00528 0.96738 D38 3.10612 -0.00004 0.00000 0.00073 0.00107 3.10719 D39 -1.14152 -0.00019 0.00000 -0.00698 -0.00810 -1.14962 D40 -1.17839 0.00011 0.00000 0.00997 0.00992 -1.16847 D41 0.96563 0.00006 0.00000 0.00556 0.00571 0.97135 D42 3.00118 -0.00009 0.00000 -0.00215 -0.00346 2.99772 D43 -2.10973 -0.00004 0.00000 -0.00227 -0.00229 -2.11202 D44 1.00775 -0.00005 0.00000 -0.01907 -0.01918 0.98858 D45 0.03253 0.00001 0.00000 0.00224 0.00216 0.03469 D46 -3.13317 0.00000 0.00000 -0.01456 -0.01472 3.13529 D47 2.14232 -0.00012 0.00000 -0.00321 -0.00322 2.13909 D48 -1.02339 -0.00013 0.00000 -0.02001 -0.02011 -1.04350 D49 0.00750 -0.00004 0.00000 0.00055 0.00056 0.00806 D50 2.10840 -0.00003 0.00000 -0.00370 -0.00376 2.10464 D51 -2.09185 -0.00003 0.00000 -0.00331 -0.00339 -2.09524 D52 -2.09193 -0.00001 0.00000 0.00347 0.00353 -2.08840 D53 0.00896 0.00000 0.00000 -0.00078 -0.00078 0.00818 D54 2.09190 0.00000 0.00000 -0.00039 -0.00042 2.09148 D55 2.10987 -0.00007 0.00000 -0.00181 -0.00173 2.10814 D56 -2.07241 -0.00006 0.00000 -0.00606 -0.00604 -2.07846 D57 0.01052 -0.00006 0.00000 -0.00567 -0.00567 0.00485 D58 0.00833 -0.00007 0.00000 -0.00178 -0.00176 0.00658 D59 -2.11434 0.00000 0.00000 -0.00328 -0.00323 -2.11758 D60 2.12164 -0.00021 0.00000 -0.01625 -0.01558 2.10606 D61 2.13137 -0.00001 0.00000 -0.00510 -0.00512 2.12625 D62 0.00869 0.00006 0.00000 -0.00660 -0.00660 0.00209 D63 -2.03851 -0.00015 0.00000 -0.01957 -0.01895 -2.05745 D64 -2.10220 0.00005 0.00000 0.00658 0.00591 -2.09629 D65 2.05831 0.00012 0.00000 0.00508 0.00443 2.06274 D66 0.01111 -0.00009 0.00000 -0.00789 -0.00792 0.00320 D67 -2.13009 -0.00004 0.00000 -0.11617 -0.11524 -2.24533 D68 2.03763 -0.00022 0.00000 -0.12113 -0.12111 1.91653 D69 -0.04938 -0.00015 0.00000 -0.12310 -0.12240 -0.17178 D70 2.11134 0.00022 0.00000 0.13081 0.12998 2.24132 D71 0.03100 0.00031 0.00000 0.13632 0.13576 0.16676 D72 -2.05589 0.00027 0.00000 0.13469 0.13475 -1.92114 D73 0.07068 0.00036 0.00000 0.21321 0.21313 0.28382 D74 -2.03153 0.00060 0.00000 0.19881 0.19986 -1.83167 D75 2.15930 0.00029 0.00000 0.19682 0.19595 2.35525 D76 -0.06308 -0.00040 0.00000 -0.21890 -0.21838 -0.28146 D77 2.03585 -0.00004 0.00000 -0.20448 -0.20523 1.83062 D78 -2.14862 -0.00069 0.00000 -0.20892 -0.20780 -2.35642 D79 0.00064 0.00005 0.00000 0.02473 0.02472 0.02536 D80 -3.11727 -0.00001 0.00000 0.00725 0.00734 -3.10993 D81 3.11759 0.00003 0.00000 0.00756 0.00747 3.12506 D82 -0.00032 -0.00003 0.00000 -0.00992 -0.00992 -0.01024 Item Value Threshold Converged? Maximum Force 0.001524 0.000450 NO RMS Force 0.000228 0.000300 YES Maximum Displacement 0.333028 0.001800 NO RMS Displacement 0.057799 0.001200 NO Predicted change in Energy=-1.300240D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.892583 2.716342 2.248916 2 6 0 -2.938318 5.086995 2.311776 3 6 0 -1.774326 3.371923 0.844455 4 1 0 -0.717583 3.418452 0.566485 5 1 0 -2.277585 2.733540 0.111704 6 6 0 -2.407457 4.790168 0.880465 7 1 0 -1.672834 5.555079 0.612443 8 1 0 -3.235594 4.870531 0.169336 9 1 0 -3.404140 6.075808 2.355777 10 1 0 -1.477087 1.704371 2.240216 11 6 0 -1.748799 5.019143 3.300013 12 1 0 -2.092593 5.283607 4.307699 13 6 0 -1.126146 3.596503 3.266016 14 1 0 -1.149468 3.123743 4.255279 15 8 0 -0.689191 5.894954 2.922736 16 8 0 0.232322 3.796733 2.876308 17 6 0 0.525870 5.175709 2.894356 18 1 0 1.139368 5.429085 3.775729 19 1 0 1.077984 5.434091 1.981390 20 6 0 -3.885799 3.974774 2.708594 21 1 0 -4.921902 4.170917 2.969953 22 6 0 -3.350093 2.747572 2.658774 23 1 0 -3.900983 1.838588 2.884120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.591816 0.000000 3 C 1.554439 2.539563 0.000000 4 H 2.168907 3.280509 1.093681 0.000000 5 H 2.171681 3.288713 1.094407 1.763388 0.000000 6 C 2.537421 1.555175 1.553567 2.199060 2.199450 7 H 3.284016 2.169858 2.197795 2.340896 2.928746 8 H 3.281594 2.173770 2.199299 2.933707 2.342613 9 H 3.685409 1.093928 3.500198 4.180992 4.180401 10 H 1.093983 3.685439 2.194818 2.513224 2.496107 11 C 2.535423 1.547958 2.956983 3.331335 3.958397 12 H 3.296884 2.176607 3.968613 4.400698 4.913598 13 C 1.548096 2.533004 2.516849 2.736072 3.467016 14 H 2.178001 3.291132 3.476458 3.725665 4.312090 15 O 3.464933 2.466707 3.444192 3.418448 4.518787 16 O 2.464973 3.469357 2.887131 2.526005 3.882403 17 C 3.509131 3.513954 3.570244 3.170664 4.643997 18 H 4.345442 4.346000 4.616698 4.217839 5.689167 19 H 4.035097 4.044789 3.698761 3.047757 4.695588 20 C 2.401637 1.514008 2.880410 3.864675 3.297097 21 H 3.436925 2.281886 3.881156 4.900935 4.150669 22 C 1.514362 2.400597 2.482863 3.428974 2.763700 23 H 2.282018 3.436051 3.321749 4.242810 3.335064 6 7 8 9 10 6 C 0.000000 7 H 1.093891 0.000000 8 H 1.094519 1.762716 0.000000 9 H 2.196086 2.511532 2.502324 0.000000 10 H 3.498093 4.185202 4.171985 4.778739 0.000000 11 C 2.518030 2.741537 3.468974 2.179054 3.490660 12 H 3.476860 3.728915 4.313134 2.481479 4.179027 13 C 2.959298 3.343103 3.957567 3.487799 2.180731 14 H 3.968486 4.410846 4.908983 4.172091 2.486449 15 O 2.888575 2.533875 3.887778 2.779406 4.318286 16 O 3.455248 3.441873 4.528485 4.323077 2.775729 17 C 3.578940 3.191449 4.654833 4.067582 4.060778 18 H 4.622850 4.234470 5.697222 4.803955 4.803866 19 H 3.711466 3.075005 4.712546 4.543281 4.528376 20 C 2.488456 3.433428 2.770014 2.184221 3.343052 21 H 3.327441 4.246199 3.343135 2.511857 4.299200 22 C 2.867602 3.857819 3.273739 3.342438 2.184401 23 H 3.867438 4.892593 4.123769 4.298841 2.511553 11 12 13 14 15 11 C 0.000000 12 H 1.097072 0.000000 13 C 1.553305 2.205775 0.000000 14 H 2.205509 2.357382 1.096671 0.000000 15 O 1.425535 2.064317 2.364666 3.109202 0.000000 16 O 2.366147 3.108844 1.427375 2.064902 2.292133 17 C 2.315856 2.977504 2.315422 2.978159 1.412265 18 H 2.955650 3.278678 2.958161 3.283800 2.070811 19 H 3.146689 3.935343 3.144071 3.933170 2.054613 20 C 2.450970 2.736013 2.840685 3.256378 3.735137 21 H 3.301063 3.321541 3.850373 4.120668 4.570599 22 C 2.852256 3.275933 2.456698 2.744646 4.129902 23 H 3.862744 4.143067 3.306937 3.332047 5.174089 16 17 18 19 20 16 O 0.000000 17 C 1.409990 0.000000 18 H 2.072743 1.103358 0.000000 19 H 2.048650 1.097770 1.795396 0.000000 20 C 4.125379 4.575978 5.339111 5.224708 0.000000 21 H 5.168638 5.540176 6.242697 6.210596 1.086412 22 C 3.739219 4.579786 5.347276 5.223419 1.339958 23 H 4.573686 5.543781 6.252342 6.207470 2.143438 21 22 23 21 H 0.000000 22 C 2.143205 0.000000 23 H 2.547430 1.086513 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.810752 -1.295997 -0.043245 2 6 0 0.815526 1.295806 -0.036685 3 6 0 0.778807 -0.781785 1.423332 4 1 0 -0.118050 -1.171926 1.912795 5 1 0 1.644702 -1.183364 1.958764 6 6 0 0.788749 0.771746 1.427287 7 1 0 -0.099877 1.168859 1.926528 8 1 0 1.662482 1.159180 1.960632 9 1 0 0.839848 2.389270 -0.057232 10 1 0 0.832089 -2.389446 -0.069924 11 6 0 -0.450117 0.781941 -0.764876 12 1 0 -0.479406 1.189624 -1.782965 13 6 0 -0.449476 -0.771340 -0.773425 14 1 0 -0.476287 -1.167722 -1.795604 15 8 0 -1.646285 1.146815 -0.080624 16 8 0 -1.649037 -1.145263 -0.096200 17 6 0 -2.447176 -0.000999 0.108021 18 1 0 -3.297559 0.007946 -0.594950 19 1 0 -2.827560 -0.011478 1.137728 20 6 0 1.998215 0.670013 -0.745098 21 1 0 2.786912 1.273466 -1.185659 22 6 0 2.004791 -0.669873 -0.732834 23 1 0 2.794855 -1.273906 -1.170389 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0402579 1.1619925 1.0583168 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 675.4388861030 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= 6.93D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 2\exo_Initial product_631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999966 -0.007055 -0.004193 -0.000453 Ang= -0.94 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.585900196 A.U. after 11 cycles NFock= 11 Conv=0.98D-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 0.000048546 -0.000162504 -0.001120025 2 6 0.000865008 0.000894763 0.000355335 3 6 -0.000076644 0.000023075 0.000131123 4 1 0.000050951 0.000076012 -0.000152480 5 1 -0.000049903 0.000047189 -0.000164844 6 6 0.000061965 0.000087030 0.000163676 7 1 -0.000033591 0.000008965 0.000076799 8 1 -0.000147576 -0.000096043 0.000105881 9 1 -0.000267800 0.000083209 -0.000077695 10 1 -0.000027581 -0.000147339 0.000083681 11 6 -0.000133745 -0.000214066 0.001343438 12 1 0.000340168 -0.000127664 0.000155870 13 6 0.000458829 -0.000393122 0.001127403 14 1 0.000048287 0.000121106 0.000235652 15 8 0.000244187 0.000782728 -0.003270796 16 8 -0.000571456 -0.001216413 -0.002330581 17 6 0.000103351 0.000725717 0.001626201 18 1 -0.000551529 -0.000546369 0.000875545 19 1 -0.000070624 0.000490549 0.000498063 20 6 -0.000226786 -0.001533394 -0.001982305 21 1 -0.000229535 0.000288243 0.000014635 22 6 0.000080779 0.001109784 0.002295948 23 1 0.000084698 -0.000301456 0.000009475 ------------------------------------------------------------------- Cartesian Forces: Max 0.003270796 RMS 0.000795910 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001089642 RMS 0.000315906 Search for a local minimum. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 10 11 ITU= 0 1 1 1 0 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00329 0.00424 0.00442 0.00739 0.00819 Eigenvalues --- 0.01066 0.02060 0.02976 0.03281 0.03599 Eigenvalues --- 0.04306 0.04517 0.04594 0.04997 0.05071 Eigenvalues --- 0.05158 0.05197 0.05731 0.06530 0.06940 Eigenvalues --- 0.07101 0.07732 0.07779 0.07847 0.08231 Eigenvalues --- 0.08287 0.08709 0.09180 0.09459 0.10491 Eigenvalues --- 0.10876 0.11442 0.12301 0.14885 0.15944 Eigenvalues --- 0.16172 0.19091 0.19528 0.24039 0.25503 Eigenvalues --- 0.26506 0.27158 0.27364 0.28804 0.29032 Eigenvalues --- 0.29833 0.30065 0.31456 0.31463 0.31526 Eigenvalues --- 0.31560 0.31581 0.31582 0.31597 0.31664 Eigenvalues --- 0.35172 0.36663 0.37028 0.37168 0.37230 Eigenvalues --- 0.38392 0.39351 0.42302 RFO step: Lambda=-5.03857531D-03 EMin=-3.29072275D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.07012238 RMS(Int)= 0.02494028 Iteration 2 RMS(Cart)= 0.03589818 RMS(Int)= 0.00361355 Iteration 3 RMS(Cart)= 0.00162020 RMS(Int)= 0.00331619 Iteration 4 RMS(Cart)= 0.00000105 RMS(Int)= 0.00331619 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00331619 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93746 0.00020 0.00000 0.00984 0.00983 2.94729 R2 2.06733 0.00013 0.00000 0.00143 0.00143 2.06876 R3 2.92548 0.00003 0.00000 -0.01007 -0.01101 2.91447 R4 2.86173 0.00019 0.00000 0.00049 0.00155 2.86328 R5 2.93886 -0.00032 0.00000 -0.00727 -0.00739 2.93146 R6 2.06722 0.00019 0.00000 0.00182 0.00182 2.06905 R7 2.92522 0.00007 0.00000 0.00205 0.00144 2.92666 R8 2.86106 0.00049 0.00000 0.00647 0.00751 2.86857 R9 2.06676 0.00009 0.00000 -0.00039 -0.00039 2.06637 R10 2.06813 0.00011 0.00000 0.00110 0.00110 2.06923 R11 2.93582 0.00001 0.00000 -0.00207 -0.00227 2.93355 R12 2.06715 -0.00003 0.00000 -0.00101 -0.00101 2.06614 R13 2.06834 0.00004 0.00000 0.00076 0.00076 2.06910 R14 2.07317 0.00001 0.00000 0.00255 0.00255 2.07571 R15 2.93532 0.00050 0.00000 0.00960 0.00795 2.94327 R16 2.69387 0.00057 0.00000 0.00180 0.00230 2.69617 R17 2.07241 0.00016 0.00000 0.00409 0.00409 2.07650 R18 2.69735 -0.00035 0.00000 -0.00155 -0.00173 2.69562 R19 2.66879 -0.00030 0.00000 -0.00378 -0.00400 2.66480 R20 2.66449 0.00089 0.00000 0.00181 0.00097 2.66547 R21 2.08504 0.00027 0.00000 0.00618 0.00618 2.09123 R22 2.07448 -0.00034 0.00000 -0.00944 -0.00944 2.06504 R23 2.05302 0.00027 0.00000 0.00258 0.00258 2.05560 R24 2.53215 -0.00064 0.00000 -0.00515 -0.00268 2.52947 R25 2.05321 0.00021 0.00000 0.00203 0.00203 2.05524 A1 1.93270 0.00010 0.00000 0.00144 0.00085 1.93355 A2 1.89248 0.00009 0.00000 0.00634 0.00717 1.89964 A3 1.88500 0.00012 0.00000 0.01774 0.01714 1.90214 A4 1.92103 -0.00008 0.00000 0.00219 0.00261 1.92364 A5 1.96792 -0.00003 0.00000 0.00038 0.00163 1.96955 A6 1.86185 -0.00020 0.00000 -0.02858 -0.03015 1.83169 A7 1.93360 -0.00004 0.00000 -0.00563 -0.00623 1.92737 A8 1.89325 0.00015 0.00000 0.00421 0.00518 1.89843 A9 1.89086 -0.00023 0.00000 -0.02250 -0.02299 1.86787 A10 1.91895 0.00008 0.00000 0.00944 0.00977 1.92872 A11 1.96818 0.00001 0.00000 0.00147 0.00265 1.97082 A12 1.85602 0.00003 0.00000 0.01357 0.01176 1.86778 A13 1.89767 0.00014 0.00000 -0.00022 -0.00013 1.89754 A14 1.90069 0.00011 0.00000 0.00311 0.00311 1.90380 A15 1.91035 -0.00013 0.00000 0.00595 0.00584 1.91618 A16 1.87440 -0.00004 0.00000 0.00267 0.00263 1.87703 A17 1.93995 -0.00003 0.00000 -0.00905 -0.00910 1.93085 A18 1.93973 -0.00004 0.00000 -0.00231 -0.00223 1.93750 A19 1.91207 0.00016 0.00000 -0.00152 -0.00179 1.91028 A20 1.89788 -0.00008 0.00000 0.00488 0.00492 1.90280 A21 1.90253 -0.00012 0.00000 -0.00930 -0.00923 1.89330 A22 1.93797 0.00007 0.00000 0.00351 0.00352 1.94149 A23 1.93940 -0.00012 0.00000 -0.00419 -0.00411 1.93529 A24 1.87296 0.00009 0.00000 0.00670 0.00669 1.87965 A25 1.91242 0.00020 0.00000 0.00582 0.00558 1.91801 A26 1.91156 -0.00016 0.00000 0.00363 0.00373 1.91529 A27 1.95552 -0.00019 0.00000 -0.01473 -0.01002 1.94549 A28 1.94605 -0.00004 0.00000 -0.00130 -0.00137 1.94468 A29 1.90490 -0.00013 0.00000 0.00927 0.01006 1.91496 A30 1.83272 0.00033 0.00000 -0.00327 -0.00872 1.82400 A31 1.91414 0.00000 0.00000 -0.00218 -0.00185 1.91230 A32 1.91456 0.00002 0.00000 0.00115 0.00096 1.91552 A33 1.95149 -0.00011 0.00000 -0.00599 -0.00141 1.95008 A34 1.94610 0.00003 0.00000 0.00330 0.00316 1.94926 A35 1.83279 0.00008 0.00000 -0.01009 -0.01585 1.81694 A36 1.90392 -0.00001 0.00000 0.01349 0.01443 1.91835 A37 1.90916 -0.00086 0.00000 -0.04289 -0.06303 1.84612 A38 1.90905 -0.00060 0.00000 -0.03981 -0.06164 1.84741 A39 1.89570 0.00073 0.00000 -0.01517 -0.03393 1.86177 A40 1.92344 0.00005 0.00000 0.01479 0.01935 1.94279 A41 1.90663 -0.00079 0.00000 -0.02993 -0.02512 1.88151 A42 1.92898 -0.00044 0.00000 0.01055 0.01477 1.94375 A43 1.90102 0.00008 0.00000 0.00625 0.01087 1.91189 A44 1.90777 0.00037 0.00000 0.01275 0.01245 1.92022 A45 2.12616 -0.00031 0.00000 0.00370 0.00360 2.12977 A46 1.99639 0.00014 0.00000 0.00480 0.00160 1.99800 A47 2.15985 0.00019 0.00000 -0.00527 -0.00530 2.15454 A48 1.99735 0.00004 0.00000 0.00212 -0.00175 1.99560 A49 2.12571 -0.00026 0.00000 0.00265 0.00190 2.12762 A50 2.16011 0.00022 0.00000 -0.00537 -0.00600 2.15411 D1 -1.04658 -0.00001 0.00000 0.00549 0.00560 -1.04098 D2 0.99071 0.00008 0.00000 0.01026 0.01039 1.00110 D3 3.11447 0.00002 0.00000 0.01306 0.01326 3.12773 D4 1.06274 0.00001 0.00000 0.01313 0.01399 1.07674 D5 3.10004 0.00010 0.00000 0.01791 0.01878 3.11882 D6 -1.05939 0.00004 0.00000 0.02071 0.02165 -1.03774 D7 3.07399 -0.00011 0.00000 -0.00789 -0.00879 3.06520 D8 -1.17191 -0.00002 0.00000 -0.00311 -0.00400 -1.17591 D9 0.95185 -0.00008 0.00000 -0.00031 -0.00113 0.95072 D10 1.05266 -0.00004 0.00000 0.00113 0.00031 1.05297 D11 -3.08757 0.00001 0.00000 0.00458 0.00367 -3.08390 D12 -0.97300 -0.00007 0.00000 0.01845 0.02168 -0.95133 D13 -3.11399 0.00009 0.00000 0.00824 0.00753 -3.10646 D14 -0.97104 0.00013 0.00000 0.01168 0.01090 -0.96014 D15 1.14353 0.00006 0.00000 0.02555 0.02891 1.17244 D16 -0.97362 -0.00012 0.00000 -0.00789 -0.00747 -0.98110 D17 1.16933 -0.00008 0.00000 -0.00445 -0.00411 1.16522 D18 -2.99929 -0.00015 0.00000 0.00943 0.01390 -2.98539 D19 -1.02410 0.00054 0.00000 0.10746 0.10766 -0.91644 D20 2.11134 0.00004 0.00000 0.00153 0.00140 2.11274 D21 3.11787 0.00036 0.00000 0.09285 0.09314 -3.07217 D22 -0.02989 -0.00014 0.00000 -0.01308 -0.01312 -0.04300 D23 1.00718 0.00061 0.00000 0.10901 0.10873 1.11591 D24 -2.14057 0.00011 0.00000 0.00308 0.00247 -2.13810 D25 -3.12502 0.00025 0.00000 0.02124 0.02090 -3.10412 D26 1.03727 0.00011 0.00000 0.01482 0.01460 1.05186 D27 -0.99944 0.00012 0.00000 0.00925 0.00902 -0.99042 D28 1.05035 0.00007 0.00000 0.01036 0.00937 1.05972 D29 -1.07055 -0.00006 0.00000 0.00394 0.00307 -1.06749 D30 -3.10726 -0.00005 0.00000 -0.00163 -0.00252 -3.10977 D31 -0.95751 0.00008 0.00000 0.00398 0.00494 -0.95257 D32 -3.07841 -0.00006 0.00000 -0.00244 -0.00136 -3.07977 D33 1.16807 -0.00005 0.00000 -0.00801 -0.00694 1.16113 D34 3.08424 0.00009 0.00000 0.00882 0.00958 3.09383 D35 -1.05913 0.00006 0.00000 0.01332 0.01398 -1.04515 D36 0.96724 0.00024 0.00000 0.00282 -0.00032 0.96692 D37 0.96738 -0.00001 0.00000 0.00732 0.00792 0.97531 D38 3.10719 -0.00004 0.00000 0.01182 0.01232 3.11951 D39 -1.14962 0.00015 0.00000 0.00132 -0.00199 -1.15160 D40 -1.16847 -0.00009 0.00000 -0.00826 -0.00855 -1.17701 D41 0.97135 -0.00012 0.00000 -0.00376 -0.00416 0.96719 D42 2.99772 0.00007 0.00000 -0.01426 -0.01846 2.97926 D43 -2.11202 0.00006 0.00000 0.01848 0.01805 -2.09396 D44 0.98858 0.00046 0.00000 0.10299 0.10265 1.09123 D45 0.03469 -0.00014 0.00000 -0.00382 -0.00422 0.03047 D46 3.13529 0.00025 0.00000 0.08069 0.08038 -3.06752 D47 2.13909 -0.00002 0.00000 0.01766 0.01745 2.15654 D48 -1.04350 0.00038 0.00000 0.10217 0.10205 -0.94145 D49 0.00806 -0.00003 0.00000 -0.02765 -0.02758 -0.01952 D50 2.10464 0.00002 0.00000 -0.02035 -0.02037 2.08427 D51 -2.09524 0.00009 0.00000 -0.01236 -0.01235 -2.10758 D52 -2.08840 -0.00011 0.00000 -0.02553 -0.02543 -2.11384 D53 0.00818 -0.00006 0.00000 -0.01823 -0.01822 -0.01005 D54 2.09148 0.00002 0.00000 -0.01024 -0.01020 2.08128 D55 2.10814 -0.00001 0.00000 -0.02135 -0.02129 2.08686 D56 -2.07846 0.00004 0.00000 -0.01404 -0.01408 -2.09254 D57 0.00485 0.00012 0.00000 -0.00605 -0.00606 -0.00121 D58 0.00658 -0.00005 0.00000 -0.02039 -0.02035 -0.01377 D59 -2.11758 -0.00009 0.00000 -0.02254 -0.02240 -2.13998 D60 2.10606 -0.00013 0.00000 -0.03437 -0.03184 2.07423 D61 2.12625 0.00006 0.00000 -0.01146 -0.01167 2.11458 D62 0.00209 0.00002 0.00000 -0.01361 -0.01371 -0.01162 D63 -2.05745 -0.00002 0.00000 -0.02543 -0.02315 -2.08060 D64 -2.09629 0.00008 0.00000 -0.00301 -0.00552 -2.10181 D65 2.06274 0.00004 0.00000 -0.00516 -0.00757 2.05517 D66 0.00320 0.00000 0.00000 -0.01698 -0.01701 -0.01381 D67 -2.24533 -0.00047 0.00000 -0.18474 -0.18015 -2.42548 D68 1.91653 -0.00050 0.00000 -0.18881 -0.18750 1.72903 D69 -0.17178 -0.00057 0.00000 -0.19016 -0.18611 -0.35789 D70 2.24132 0.00050 0.00000 0.20659 0.20137 2.44269 D71 0.16676 0.00052 0.00000 0.21845 0.21373 0.38049 D72 -1.92114 0.00045 0.00000 0.21332 0.21160 -1.70954 D73 0.28382 0.00101 0.00000 0.33842 0.33641 0.62023 D74 -1.83167 0.00106 0.00000 0.32593 0.32825 -1.50342 D75 2.35525 0.00108 0.00000 0.31991 0.31707 2.67231 D76 -0.28146 -0.00109 0.00000 -0.35084 -0.34958 -0.63104 D77 1.83062 -0.00083 0.00000 -0.33578 -0.33861 1.49200 D78 -2.35642 -0.00060 0.00000 -0.30967 -0.30656 -2.66298 D79 0.02536 -0.00071 0.00000 -0.14432 -0.14431 -0.11895 D80 -3.10993 -0.00020 0.00000 -0.03605 -0.03626 3.13700 D81 3.12506 -0.00032 0.00000 -0.05771 -0.05811 3.06694 D82 -0.01024 0.00019 0.00000 0.05056 0.04994 0.03970 Item Value Threshold Converged? Maximum Force 0.001090 0.000450 NO RMS Force 0.000316 0.000300 NO Maximum Displacement 0.570880 0.001800 NO RMS Displacement 0.102200 0.001200 NO Predicted change in Energy=-4.226404D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.886192 2.714801 2.228609 2 6 0 -2.927677 5.093307 2.284562 3 6 0 -1.843405 3.346738 0.803371 4 1 0 -0.804094 3.379597 0.465081 5 1 0 -2.396039 2.704072 0.110135 6 6 0 -2.451047 4.774687 0.843133 7 1 0 -1.718204 5.525683 0.535934 8 1 0 -3.309938 4.852308 0.168498 9 1 0 -3.394106 6.083139 2.322843 10 1 0 -1.473850 1.700758 2.216468 11 6 0 -1.708703 5.030691 3.237828 12 1 0 -2.016769 5.301510 4.256789 13 6 0 -1.078841 3.606912 3.193452 14 1 0 -1.049537 3.144667 4.189901 15 8 0 -0.662042 5.898199 2.804760 16 8 0 0.248893 3.828766 2.721543 17 6 0 0.536168 5.181098 3.001179 18 1 0 0.916160 5.307622 4.032793 19 1 0 1.270644 5.554753 2.283487 20 6 0 -3.871845 3.978532 2.696984 21 1 0 -4.907697 4.170572 2.967896 22 6 0 -3.308808 2.765226 2.747643 23 1 0 -3.850006 1.864990 3.029652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.597136 0.000000 3 C 1.559641 2.533788 0.000000 4 H 2.173229 3.279774 1.093474 0.000000 5 H 2.178989 3.274022 1.094989 1.765392 0.000000 6 C 2.545925 1.551262 1.552368 2.191267 2.197216 7 H 3.285487 2.169671 2.198863 2.333731 2.932959 8 H 3.292423 2.163778 2.195569 2.921659 2.335281 9 H 3.691665 1.094892 3.493045 4.179543 4.160566 10 H 1.094741 3.691563 2.200606 2.516830 2.508727 11 C 2.532464 1.548720 2.963178 3.351500 3.958289 12 H 3.289624 2.182379 3.972063 4.420563 4.907675 13 C 1.542272 2.540403 2.522843 2.751576 3.472316 14 H 2.175189 3.309822 3.484200 3.740284 4.318760 15 O 3.458976 2.459991 3.451250 3.440586 4.524400 16 O 2.458148 3.446827 2.879140 2.530249 3.883305 17 C 3.542220 3.538287 3.722581 3.387256 4.805376 18 H 4.222675 4.228158 4.678614 4.405125 5.756421 19 H 4.246640 4.223604 4.094309 3.513181 5.127806 20 C 2.399835 1.517981 2.845963 3.840731 3.239451 21 H 3.434429 2.288856 3.841062 4.871271 4.077481 22 C 1.515181 2.404094 2.503150 3.444000 2.791655 23 H 2.284822 3.439168 3.343405 4.260122 3.367738 6 7 8 9 10 6 C 0.000000 7 H 1.093354 0.000000 8 H 1.094921 1.766935 0.000000 9 H 2.188824 2.512458 2.482586 0.000000 10 H 3.505710 4.184968 4.183022 4.785809 0.000000 11 C 2.520154 2.746877 3.466491 2.187562 3.490958 12 H 3.481262 3.739539 4.311403 2.499630 4.174097 13 C 2.961528 3.339591 3.959691 3.500016 2.178062 14 H 3.977694 4.412236 4.919059 4.197324 2.481805 15 O 2.882845 2.530182 3.880093 2.780399 4.315510 16 O 3.422407 3.394980 4.497884 4.302628 2.784127 17 C 3.707531 3.358328 4.787977 4.089117 4.094962 18 H 4.668622 4.383543 5.744562 4.701462 4.692617 19 H 4.066214 3.462369 5.093951 4.694745 4.731808 20 C 2.467650 3.420816 2.733581 2.190339 3.342085 21 H 3.303741 4.233630 3.294576 2.522888 4.296037 22 C 2.898422 3.878376 3.317816 3.346084 2.186850 23 H 3.899268 4.915677 4.171564 4.301187 2.516815 11 12 13 14 15 11 C 0.000000 12 H 1.098421 0.000000 13 C 1.557511 2.209537 0.000000 14 H 2.213149 2.364737 1.098836 0.000000 15 O 1.426750 2.073573 2.361100 3.106558 0.000000 16 O 2.354434 3.107922 1.426462 2.076051 2.262583 17 C 2.262316 2.847550 2.263467 2.841579 1.410150 18 H 2.756550 2.941476 2.752623 2.926947 2.085082 19 H 3.172052 3.842542 3.184681 3.850476 2.030999 20 C 2.465509 2.761263 2.861024 3.299933 3.741600 21 H 3.323586 3.361209 3.876690 4.175066 4.586598 22 C 2.816549 3.221742 2.424858 2.707100 4.101725 23 H 3.827555 4.083661 3.277267 3.290346 5.145916 16 17 18 19 20 16 O 0.000000 17 C 1.410506 0.000000 18 H 2.086058 1.106629 0.000000 19 H 2.053022 1.092774 1.801889 0.000000 20 C 4.123532 4.579223 5.145470 5.394501 0.000000 21 H 5.173774 5.536961 6.028614 6.368380 1.087778 22 C 3.713359 4.548029 5.095659 5.382219 1.338540 23 H 4.555471 5.498718 5.964423 6.355483 2.139674 21 22 23 21 H 0.000000 22 C 2.140082 0.000000 23 H 2.537367 1.087588 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.812636 -1.300625 -0.022518 2 6 0 0.809842 1.295950 -0.076363 3 6 0 0.871555 -0.739420 1.431462 4 1 0 0.013659 -1.122804 1.990673 5 1 0 1.777663 -1.110247 1.921825 6 6 0 0.852702 0.812451 1.397003 7 1 0 -0.016547 1.209887 1.927919 8 1 0 1.749427 1.224320 1.871452 9 1 0 0.834506 2.389672 -0.120559 10 1 0 0.839256 -2.395032 -0.017873 11 6 0 -0.480160 0.755033 -0.741071 12 1 0 -0.553767 1.127175 -1.771906 13 6 0 -0.481613 -0.801850 -0.696865 14 1 0 -0.567695 -1.236500 -1.702405 15 8 0 -1.643893 1.134486 -0.008025 16 8 0 -1.637469 -1.126622 0.073404 17 6 0 -2.481960 0.000397 -0.005276 18 1 0 -3.116050 -0.033366 -0.911597 19 1 0 -3.108954 0.050463 0.888327 20 6 0 1.982561 0.648840 -0.790678 21 1 0 2.766735 1.237137 -1.262100 22 6 0 1.936744 -0.688241 -0.833160 23 1 0 2.698812 -1.298830 -1.311993 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0487244 1.1572868 1.0562703 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 675.7492814163 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= 6.92D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 2\exo_Initial product_631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999844 0.013520 -0.011346 -0.000185 Ang= 2.02 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.586932841 A.U. after 13 cycles NFock= 13 Conv=0.68D-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 0.001913655 0.000643658 0.002890743 2 6 -0.002104979 -0.001161579 -0.002404014 3 6 0.000336015 -0.000462367 0.001757589 4 1 -0.000031329 -0.000550805 0.000336233 5 1 0.000018379 -0.000269261 0.000692429 6 6 0.000177732 -0.000088355 -0.001220322 7 1 0.000245286 -0.000278857 -0.000255741 8 1 0.000499341 0.000382681 -0.000457993 9 1 0.000083103 -0.000527076 0.000876396 10 1 -0.000376975 0.000226461 0.000119827 11 6 -0.005944640 0.001575705 0.000276647 12 1 0.000222357 -0.000285069 -0.000136232 13 6 0.000668650 -0.001970981 -0.000895325 14 1 0.000418732 0.001064574 -0.000051831 15 8 -0.000027575 0.000191150 0.002193095 16 8 0.004128562 0.001268950 0.001277824 17 6 0.000997627 0.002002043 -0.004639659 18 1 -0.001937652 -0.001086182 -0.000082647 19 1 0.002153006 -0.001512703 0.000413609 20 6 0.002003629 0.002948493 0.009653405 21 1 0.000815689 0.000809369 0.000190851 22 6 -0.004914134 -0.002924906 -0.010255262 23 1 0.000655521 0.000005057 -0.000279621 ------------------------------------------------------------------- Cartesian Forces: Max 0.010255262 RMS 0.002364606 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003557616 RMS 0.000964393 Search for a local minimum. Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 DE= -1.03D-03 DEPred=-4.23D-03 R= 2.44D-01 Trust test= 2.44D-01 RLast= 1.00D+00 DXMaxT set to 2.40D+00 ITU= 0 0 1 1 1 0 1 1 1 0 1 0 Eigenvalues --- 0.00216 0.00445 0.00555 0.00762 0.01072 Eigenvalues --- 0.01799 0.02072 0.02985 0.03277 0.03688 Eigenvalues --- 0.04331 0.04474 0.04592 0.05003 0.05112 Eigenvalues --- 0.05194 0.05260 0.05776 0.06566 0.07031 Eigenvalues --- 0.07211 0.07731 0.07806 0.07886 0.08312 Eigenvalues --- 0.08439 0.08847 0.09468 0.09891 0.10618 Eigenvalues --- 0.10824 0.11490 0.12232 0.14589 0.15914 Eigenvalues --- 0.16352 0.18991 0.19575 0.23597 0.25210 Eigenvalues --- 0.26468 0.27166 0.27530 0.28365 0.29112 Eigenvalues --- 0.29824 0.29982 0.31457 0.31465 0.31522 Eigenvalues --- 0.31560 0.31582 0.31583 0.31595 0.31669 Eigenvalues --- 0.34862 0.36651 0.36899 0.37153 0.37230 Eigenvalues --- 0.37846 0.39326 0.42386 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 RFO step: Lambda=-5.62271736D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.46463 0.53537 Iteration 1 RMS(Cart)= 0.04049231 RMS(Int)= 0.00227331 Iteration 2 RMS(Cart)= 0.00216461 RMS(Int)= 0.00163681 Iteration 3 RMS(Cart)= 0.00000230 RMS(Int)= 0.00163681 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00163681 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94729 -0.00220 -0.00526 -0.00641 -0.01162 2.93568 R2 2.06876 -0.00035 -0.00077 0.00001 -0.00076 2.06800 R3 2.91447 0.00065 0.00589 0.00149 0.00757 2.92205 R4 2.86328 0.00130 -0.00083 0.00473 0.00386 2.86714 R5 2.93146 0.00166 0.00396 0.00415 0.00781 2.93928 R6 2.06905 -0.00048 -0.00098 0.00023 -0.00075 2.06830 R7 2.92666 -0.00139 -0.00077 -0.00715 -0.00759 2.91907 R8 2.86857 -0.00088 -0.00402 0.00086 -0.00351 2.86506 R9 2.06637 -0.00015 0.00021 -0.00135 -0.00115 2.06522 R10 2.06923 -0.00029 -0.00059 -0.00003 -0.00062 2.06861 R11 2.93355 0.00062 0.00121 -0.00152 -0.00065 2.93290 R12 2.06614 0.00004 0.00054 -0.00113 -0.00059 2.06555 R13 2.06910 -0.00008 -0.00041 -0.00004 -0.00044 2.06866 R14 2.07571 -0.00026 -0.00136 0.00160 0.00023 2.07595 R15 2.94327 0.00152 -0.00426 0.01029 0.00617 2.94944 R16 2.69617 0.00175 -0.00123 0.00609 0.00442 2.70059 R17 2.07650 -0.00048 -0.00219 0.00128 -0.00091 2.07558 R18 2.69562 0.00321 0.00092 0.00673 0.00778 2.70341 R19 2.66480 0.00161 0.00214 -0.00625 -0.00382 2.66098 R20 2.66547 -0.00107 -0.00052 -0.00077 -0.00054 2.66493 R21 2.09123 -0.00087 -0.00331 0.00618 0.00287 2.09410 R22 2.06504 0.00066 0.00505 -0.00515 -0.00010 2.06494 R23 2.05560 -0.00059 -0.00138 -0.00124 -0.00262 2.05298 R24 2.52947 0.00145 0.00143 0.00517 0.00617 2.53564 R25 2.05524 -0.00040 -0.00109 -0.00097 -0.00205 2.05319 A1 1.93355 0.00000 -0.00046 0.00161 0.00105 1.93459 A2 1.89964 -0.00066 -0.00384 -0.00061 -0.00382 1.89583 A3 1.90214 -0.00091 -0.00917 -0.01157 -0.02136 1.88078 A4 1.92364 0.00025 -0.00140 0.00100 -0.00074 1.92290 A5 1.96955 -0.00009 -0.00087 -0.00387 -0.00452 1.96504 A6 1.83169 0.00142 0.01614 0.01393 0.03020 1.86190 A7 1.92737 0.00087 0.00334 0.00397 0.00733 1.93470 A8 1.89843 -0.00085 -0.00277 0.00138 -0.00074 1.89768 A9 1.86787 0.00084 0.01231 0.01562 0.02757 1.89544 A10 1.92872 -0.00042 -0.00523 -0.00023 -0.00597 1.92275 A11 1.97082 -0.00045 -0.00142 -0.00547 -0.00670 1.96412 A12 1.86778 0.00000 -0.00630 -0.01515 -0.02173 1.84605 A13 1.89754 -0.00082 0.00007 0.00039 0.00062 1.89816 A14 1.90380 -0.00072 -0.00167 -0.00446 -0.00593 1.89787 A15 1.91618 0.00131 -0.00312 -0.00199 -0.00567 1.91051 A16 1.87703 0.00026 -0.00141 0.00216 0.00065 1.87768 A17 1.93085 0.00025 0.00487 0.00206 0.00761 1.93845 A18 1.93750 -0.00033 0.00119 0.00180 0.00261 1.94011 A19 1.91028 -0.00099 0.00096 0.00502 0.00506 1.91534 A20 1.90280 0.00060 -0.00264 -0.00521 -0.00758 1.89522 A21 1.89330 0.00049 0.00494 0.00224 0.00743 1.90073 A22 1.94149 -0.00012 -0.00188 -0.00491 -0.00609 1.93540 A23 1.93529 0.00040 0.00220 0.00319 0.00516 1.94045 A24 1.87965 -0.00034 -0.00358 -0.00041 -0.00411 1.87554 A25 1.91801 -0.00027 -0.00299 0.00574 0.00290 1.92090 A26 1.91529 0.00111 -0.00200 -0.00352 -0.00609 1.90920 A27 1.94549 0.00044 0.00537 0.00318 0.00657 1.95206 A28 1.94468 -0.00039 0.00073 -0.00217 -0.00158 1.94310 A29 1.91496 0.00022 -0.00539 0.01460 0.00881 1.92377 A30 1.82400 -0.00113 0.00467 -0.01885 -0.01127 1.81273 A31 1.91230 -0.00110 0.00099 0.00258 0.00250 1.91480 A32 1.91552 0.00087 -0.00051 0.00904 0.00874 1.92426 A33 1.95008 0.00078 0.00076 -0.00431 -0.00526 1.94482 A34 1.94926 -0.00061 -0.00169 -0.00557 -0.00719 1.94207 A35 1.81694 0.00061 0.00848 -0.01721 -0.00560 1.81134 A36 1.91835 -0.00059 -0.00773 0.01407 0.00578 1.92414 A37 1.84612 0.00104 0.03375 -0.05923 -0.01660 1.82952 A38 1.84741 -0.00006 0.03300 -0.06068 -0.01728 1.83012 A39 1.86177 0.00059 0.01817 -0.04734 -0.01977 1.84200 A40 1.94279 -0.00152 -0.01036 0.01013 -0.00276 1.94003 A41 1.88151 0.00318 0.01345 0.01718 0.02818 1.90969 A42 1.94375 -0.00161 -0.00791 0.00111 -0.00904 1.93470 A43 1.91189 -0.00088 -0.00582 0.00582 -0.00213 1.90975 A44 1.92022 0.00039 -0.00666 0.01212 0.00554 1.92576 A45 2.12977 -0.00086 -0.00193 -0.00874 -0.01052 2.11925 A46 1.99800 0.00006 -0.00086 0.00254 -0.00162 1.99637 A47 2.15454 0.00088 0.00284 0.00852 0.01139 2.16593 A48 1.99560 0.00005 0.00094 0.00319 0.00053 1.99613 A49 2.12762 -0.00048 -0.00102 -0.00642 -0.00802 2.11960 A50 2.15411 0.00068 0.00321 0.01064 0.01323 2.16734 D1 -1.04098 0.00003 -0.00300 -0.01154 -0.01474 -1.05572 D2 1.00110 -0.00052 -0.00556 -0.01122 -0.01690 0.98420 D3 3.12773 -0.00056 -0.00710 -0.01310 -0.02097 3.10676 D4 1.07674 -0.00008 -0.00749 -0.00968 -0.01749 1.05925 D5 3.11882 -0.00064 -0.01006 -0.00936 -0.01965 3.09917 D6 -1.03774 -0.00068 -0.01159 -0.01124 -0.02372 -1.06146 D7 3.06520 0.00078 0.00471 0.00037 0.00487 3.07007 D8 -1.17591 0.00022 0.00214 0.00069 0.00271 -1.17320 D9 0.95072 0.00018 0.00061 -0.00119 -0.00136 0.94936 D10 1.05297 0.00055 -0.00016 -0.00741 -0.00693 1.04604 D11 -3.08390 -0.00036 -0.00196 -0.00674 -0.00849 -3.09239 D12 -0.95133 0.00002 -0.01161 0.01453 0.00141 -0.94992 D13 -3.10646 0.00029 -0.00403 -0.00518 -0.00855 -3.11500 D14 -0.96014 -0.00062 -0.00583 -0.00451 -0.01011 -0.97025 D15 1.17244 -0.00024 -0.01548 0.01676 -0.00021 1.17223 D16 -0.98110 0.00117 0.00400 -0.00093 0.00408 -0.97702 D17 1.16522 0.00026 0.00220 -0.00026 0.00251 1.16774 D18 -2.98539 0.00064 -0.00744 0.02101 0.01242 -2.97297 D19 -0.91644 -0.00246 -0.05764 -0.07357 -0.13129 -1.04772 D20 2.11274 -0.00001 -0.00075 -0.00209 -0.00362 2.10912 D21 -3.07217 -0.00174 -0.04987 -0.06449 -0.11433 3.09668 D22 -0.04300 0.00071 0.00702 0.00700 0.01334 -0.02966 D23 1.11591 -0.00291 -0.05821 -0.07250 -0.13053 0.98538 D24 -2.13810 -0.00046 -0.00132 -0.00101 -0.00287 -2.14097 D25 -3.10412 -0.00052 -0.01119 -0.00878 -0.01948 -3.12360 D26 1.05186 -0.00013 -0.00782 -0.00259 -0.01037 1.04150 D27 -0.99042 -0.00033 -0.00483 -0.00048 -0.00539 -0.99582 D28 1.05972 0.00000 -0.00502 -0.01187 -0.01620 1.04351 D29 -1.06749 0.00039 -0.00164 -0.00567 -0.00709 -1.07457 D30 -3.10977 0.00019 0.00135 -0.00356 -0.00211 -3.11189 D31 -0.95257 -0.00001 -0.00265 -0.00299 -0.00476 -0.95733 D32 -3.07977 0.00038 0.00073 0.00320 0.00436 -3.07541 D33 1.16113 0.00019 0.00372 0.00531 0.00933 1.17046 D34 3.09383 -0.00003 -0.00513 -0.00311 -0.00851 3.08532 D35 -1.04515 0.00004 -0.00748 -0.00437 -0.01260 -1.05775 D36 0.96692 -0.00041 0.00017 -0.02768 -0.02624 0.94068 D37 0.97531 -0.00029 -0.00424 -0.00876 -0.01336 0.96194 D38 3.11951 -0.00022 -0.00659 -0.01002 -0.01746 3.10205 D39 -1.15160 -0.00067 0.00106 -0.03334 -0.03109 -1.18270 D40 -1.17701 0.00053 0.00458 0.00794 0.01194 -1.16507 D41 0.96719 0.00060 0.00223 0.00668 0.00785 0.97504 D42 2.97926 0.00014 0.00988 -0.01663 -0.00579 2.97347 D43 -2.09396 -0.00067 -0.00967 -0.01855 -0.02873 -2.12270 D44 1.09123 -0.00263 -0.05496 -0.07651 -0.13123 0.96000 D45 0.03047 0.00070 0.00226 -0.00627 -0.00450 0.02597 D46 -3.06752 -0.00125 -0.04303 -0.06423 -0.10700 3.10867 D47 2.15654 -0.00010 -0.00934 -0.02038 -0.03036 2.12618 D48 -0.94145 -0.00205 -0.05463 -0.07834 -0.13286 -1.07431 D49 -0.01952 0.00004 0.01476 0.02123 0.03603 0.01651 D50 2.08427 0.00006 0.01091 0.01489 0.02601 2.11028 D51 -2.10758 -0.00018 0.00661 0.01324 0.02021 -2.08737 D52 -2.11384 0.00006 0.01362 0.02071 0.03411 -2.07972 D53 -0.01005 0.00008 0.00976 0.01437 0.02409 0.01405 D54 2.08128 -0.00016 0.00546 0.01273 0.01829 2.09958 D55 2.08686 -0.00021 0.01140 0.01550 0.02657 2.11343 D56 -2.09254 -0.00019 0.00754 0.00916 0.01655 -2.07599 D57 -0.00121 -0.00043 0.00324 0.00751 0.01075 0.00955 D58 -0.01377 -0.00022 0.01090 0.01584 0.02666 0.01289 D59 -2.13998 -0.00016 0.01199 0.00634 0.01868 -2.12130 D60 2.07423 0.00049 0.01704 0.00257 0.01867 2.09289 D61 2.11458 -0.00005 0.00625 0.01923 0.02512 2.13970 D62 -0.01162 0.00001 0.00734 0.00973 0.01713 0.00551 D63 -2.08060 0.00066 0.01239 0.00596 0.01712 -2.06348 D64 -2.10181 -0.00066 0.00296 0.02442 0.02820 -2.07361 D65 2.05517 -0.00060 0.00405 0.01492 0.02021 2.07539 D66 -0.01381 0.00005 0.00910 0.01115 0.02020 0.00639 D67 -2.42548 0.00006 0.09645 -0.15045 -0.05622 -2.48170 D68 1.72903 -0.00005 0.10038 -0.16987 -0.07056 1.65847 D69 -0.35789 0.00094 0.09964 -0.16410 -0.06676 -0.42465 D70 2.44269 -0.00130 -0.10781 0.13559 0.03023 2.47292 D71 0.38049 -0.00074 -0.11443 0.14477 0.03310 0.41360 D72 -1.70954 -0.00008 -0.11328 0.15398 0.04183 -1.66771 D73 0.62023 -0.00094 -0.18010 0.27250 0.09371 0.71394 D74 -1.50342 0.00156 -0.17573 0.29558 0.11865 -1.38477 D75 2.67231 -0.00005 -0.16975 0.26342 0.09487 2.76718 D76 -0.63104 0.00155 0.18715 -0.26483 -0.07849 -0.70953 D77 1.49200 -0.00090 0.18128 -0.28224 -0.09933 1.39268 D78 -2.66298 -0.00207 0.16412 -0.26223 -0.09975 -2.76273 D79 -0.11895 0.00356 0.07726 0.10300 0.18029 0.06134 D80 3.13700 0.00115 0.01941 0.03154 0.05022 -3.09597 D81 3.06694 0.00162 0.03111 0.04460 0.07530 -3.14095 D82 0.03970 -0.00079 -0.02674 -0.02686 -0.05478 -0.01508 Item Value Threshold Converged? Maximum Force 0.003558 0.000450 NO RMS Force 0.000964 0.000300 NO Maximum Displacement 0.225147 0.001800 NO RMS Displacement 0.040899 0.001200 NO Predicted change in Energy=-1.585386D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.885505 2.718116 2.218677 2 6 0 -2.931687 5.092217 2.281870 3 6 0 -1.837689 3.343418 0.797392 4 1 0 -0.796346 3.390850 0.469194 5 1 0 -2.372840 2.685310 0.105449 6 6 0 -2.476400 4.757483 0.832757 7 1 0 -1.760242 5.516849 0.508376 8 1 0 -3.342696 4.816953 0.166173 9 1 0 -3.401928 6.079640 2.324173 10 1 0 -1.472087 1.704891 2.212426 11 6 0 -1.698795 5.049272 3.211520 12 1 0 -1.985769 5.338991 4.231572 13 6 0 -1.076845 3.618082 3.181544 14 1 0 -1.050942 3.173738 4.185668 15 8 0 -0.645403 5.890365 2.736947 16 8 0 0.253305 3.834506 2.701518 17 6 0 0.537295 5.179314 3.017055 18 1 0 0.823122 5.282521 4.082723 19 1 0 1.340822 5.542108 2.371482 20 6 0 -3.851917 3.989123 2.766625 21 1 0 -4.868452 4.199457 3.087039 22 6 0 -3.326127 2.756816 2.693109 23 1 0 -3.859808 1.848611 2.959253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.595158 0.000000 3 C 1.553492 2.541418 0.000000 4 H 2.167840 3.277213 1.092868 0.000000 5 H 2.168941 3.292768 1.094659 1.765059 0.000000 6 C 2.535537 1.555398 1.552025 2.196007 2.198545 7 H 3.282335 2.167458 2.193931 2.334631 2.924934 8 H 3.277392 2.172757 2.198816 2.934194 2.342693 9 H 3.689243 1.094495 3.502116 4.178469 4.183687 10 H 1.094340 3.689070 2.195622 2.517527 2.492375 11 C 2.540646 1.544706 2.959264 3.329434 3.961102 12 H 3.306173 2.181054 3.974648 4.400622 4.921051 13 C 1.546280 2.534349 2.517638 2.736267 3.465837 14 H 2.184752 3.292751 3.482553 3.731506 4.316731 15 O 3.445232 2.463987 3.416191 3.378323 4.492349 16 O 2.460482 3.449944 2.870387 2.506365 3.867411 17 C 3.544695 3.547100 3.733359 3.386561 4.813148 18 H 4.169832 4.168678 4.651176 4.388472 5.725241 19 H 4.290392 4.297065 4.173120 3.579678 5.204564 20 C 2.404679 1.516123 2.889970 3.869449 3.312016 21 H 3.441859 2.279556 3.893688 4.908055 4.172601 22 C 1.517226 2.403913 2.480582 3.427476 2.758596 23 H 2.280869 3.441110 3.316180 4.238360 3.324957 6 7 8 9 10 6 C 0.000000 7 H 1.093043 0.000000 8 H 1.094687 1.763836 0.000000 9 H 2.197504 2.511769 2.500970 0.000000 10 H 3.497206 4.185433 4.167885 4.782803 0.000000 11 C 2.519589 2.743973 3.468504 2.179382 3.497781 12 H 3.482932 3.734258 4.317551 2.488421 4.188974 13 C 2.962059 3.349354 3.957757 3.492902 2.180758 14 H 3.972681 4.417663 4.910055 4.175711 2.495708 15 O 2.874355 2.519704 3.877691 2.793678 4.298456 16 O 3.434450 3.419725 4.508259 4.306245 2.784142 17 C 3.745859 3.418491 4.828371 4.099775 4.093490 18 H 4.660987 4.416405 5.736738 4.645315 4.643860 19 H 4.189809 3.617790 5.227292 4.773349 4.760461 20 C 2.494448 3.436384 2.776141 2.183693 3.344913 21 H 3.333930 4.248057 3.352714 2.503546 4.303847 22 C 2.861051 3.852640 3.260345 3.344102 2.185193 23 H 3.859707 4.885790 4.108499 4.302858 2.505917 11 12 13 14 15 11 C 0.000000 12 H 1.098543 0.000000 13 C 1.560777 2.211386 0.000000 14 H 2.210499 2.358883 1.098352 0.000000 15 O 1.429088 2.081946 2.355224 3.105369 0.000000 16 O 2.355091 3.101289 1.430582 2.083357 2.243989 17 C 2.248295 2.804711 2.251655 2.812559 1.408130 18 H 2.678333 2.813399 2.681857 2.823062 2.082583 19 H 3.191837 3.816726 3.194244 3.823739 2.049375 20 C 2.440857 2.729601 2.830345 3.244071 3.727913 21 H 3.283961 3.304293 3.837083 4.102739 4.562442 22 C 2.858726 3.291057 2.457563 2.752821 4.123995 23 H 3.870122 4.160957 3.305347 3.339129 5.168906 16 17 18 19 20 16 O 0.000000 17 C 1.410220 0.000000 18 H 2.080665 1.108150 0.000000 19 H 2.051224 1.092721 1.806584 0.000000 20 C 4.108648 4.554608 5.026031 5.434376 0.000000 21 H 5.149195 5.494280 5.878642 6.392950 1.086392 22 C 3.738157 4.571594 5.052374 5.444420 1.341804 23 H 4.574702 5.516470 5.914706 6.405774 2.149176 21 22 23 21 H 0.000000 22 C 2.148292 0.000000 23 H 2.561282 1.086501 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.812520 -1.296396 -0.060684 2 6 0 0.813574 1.298688 -0.041141 3 6 0 0.864154 -0.789300 1.406805 4 1 0 -0.005154 -1.177395 1.943506 5 1 0 1.758939 -1.196466 1.888318 6 6 0 0.879214 0.762615 1.417481 7 1 0 0.024017 1.156876 1.972403 8 1 0 1.786155 1.146057 1.895780 9 1 0 0.841543 2.392729 -0.055725 10 1 0 0.836665 -2.389903 -0.095883 11 6 0 -0.488771 0.790487 -0.698214 12 1 0 -0.585745 1.203735 -1.711436 13 6 0 -0.483546 -0.770134 -0.719657 14 1 0 -0.572249 -1.154876 -1.744587 15 8 0 -1.640747 1.118334 0.081376 16 8 0 -1.639766 -1.125347 0.044242 17 6 0 -2.486878 -0.000898 -0.037831 18 1 0 -3.033341 0.011724 -1.001789 19 1 0 -3.190950 -0.014657 0.797713 20 6 0 1.945592 0.677838 -0.835943 21 1 0 2.695071 1.291271 -1.328112 22 6 0 1.970038 -0.663494 -0.810058 23 1 0 2.733765 -1.269431 -1.289689 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0532175 1.1557468 1.0561732 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 675.8803102998 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= 6.86D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 2\exo_Initial product_631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999866 -0.016328 -0.001028 -0.000318 Ang= -1.88 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.587454215 A.U. after 12 cycles NFock= 12 Conv=0.43D-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 -0.001044928 -0.000549361 -0.000510486 2 6 0.000978512 0.001032043 0.002792649 3 6 0.000299120 -0.000276121 -0.000276636 4 1 0.000098516 0.000325172 -0.000255759 5 1 -0.000057955 0.000142030 -0.000169401 6 6 -0.000043318 0.000723590 0.000376273 7 1 0.000188981 -0.000038251 -0.000092487 8 1 -0.000228923 -0.000204217 0.000267395 9 1 -0.000056228 -0.000117037 -0.000167161 10 1 -0.000075008 -0.000000772 -0.000103665 11 6 -0.002608156 0.000106944 -0.002287858 12 1 0.000967277 0.000552250 -0.000226718 13 6 -0.001212168 -0.001855714 -0.002647338 14 1 0.000933630 0.000005378 -0.000355818 15 8 0.000095631 0.004351102 0.004206562 16 8 0.002847973 -0.002663930 0.004460103 17 6 -0.000276638 -0.001000378 -0.003480162 18 1 -0.000936523 -0.000043964 -0.001312728 19 1 -0.000029299 -0.000062156 -0.000092981 20 6 -0.000515832 -0.003325981 -0.004842529 21 1 -0.000462406 -0.000435875 -0.000237957 22 6 0.001551819 0.003202889 0.004677169 23 1 -0.000414077 0.000132359 0.000279534 ------------------------------------------------------------------- Cartesian Forces: Max 0.004842529 RMS 0.001688580 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002593097 RMS 0.000672407 Search for a local minimum. Step number 13 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 DE= -5.21D-04 DEPred=-1.59D-03 R= 3.29D-01 Trust test= 3.29D-01 RLast= 4.86D-01 DXMaxT set to 2.40D+00 ITU= 0 0 0 1 1 1 0 1 1 1 0 1 0 Eigenvalues --- 0.00393 0.00442 0.00575 0.00763 0.01068 Eigenvalues --- 0.02054 0.02286 0.02977 0.03274 0.03750 Eigenvalues --- 0.04337 0.04518 0.04563 0.05047 0.05092 Eigenvalues --- 0.05200 0.05265 0.05847 0.06560 0.07063 Eigenvalues --- 0.07082 0.07732 0.07839 0.07879 0.08262 Eigenvalues --- 0.08352 0.08941 0.09288 0.09488 0.10502 Eigenvalues --- 0.10861 0.11337 0.12228 0.14886 0.15888 Eigenvalues --- 0.16069 0.18978 0.19657 0.23437 0.25100 Eigenvalues --- 0.26598 0.27123 0.27612 0.28282 0.29013 Eigenvalues --- 0.29792 0.29826 0.31456 0.31461 0.31525 Eigenvalues --- 0.31561 0.31582 0.31582 0.31593 0.31660 Eigenvalues --- 0.34729 0.36597 0.36793 0.37150 0.37230 Eigenvalues --- 0.37461 0.39345 0.42212 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 RFO step: Lambda=-2.80995331D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.35961 0.22447 0.41592 Iteration 1 RMS(Cart)= 0.05592504 RMS(Int)= 0.00343577 Iteration 2 RMS(Cart)= 0.00406068 RMS(Int)= 0.00120925 Iteration 3 RMS(Cart)= 0.00000604 RMS(Int)= 0.00120923 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00120923 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93568 0.00068 0.00335 -0.00084 0.00248 2.93815 R2 2.06800 -0.00003 -0.00011 -0.00029 -0.00040 2.06760 R3 2.92205 -0.00097 -0.00027 -0.00034 -0.00028 2.92176 R4 2.86714 -0.00017 -0.00312 0.00097 -0.00251 2.86463 R5 2.93928 -0.00024 -0.00193 0.00086 -0.00103 2.93825 R6 2.06830 -0.00009 -0.00028 -0.00043 -0.00070 2.06759 R7 2.91907 -0.00084 0.00426 -0.00179 0.00269 2.92176 R8 2.86506 0.00064 -0.00087 0.00036 -0.00085 2.86421 R9 2.06522 0.00018 0.00090 -0.00001 0.00089 2.06611 R10 2.06861 0.00005 -0.00006 -0.00019 -0.00025 2.06836 R11 2.93290 0.00052 0.00136 0.00096 0.00233 2.93523 R12 2.06555 0.00012 0.00080 -0.00013 0.00067 2.06622 R13 2.06866 0.00001 -0.00003 -0.00014 -0.00017 2.06849 R14 2.07595 -0.00032 -0.00121 -0.00070 -0.00191 2.07404 R15 2.94944 0.00235 -0.00726 0.00580 -0.00088 2.94856 R16 2.70059 0.00083 -0.00378 0.00269 -0.00117 2.69942 R17 2.07558 -0.00031 -0.00112 -0.00081 -0.00193 2.07366 R18 2.70341 0.00029 -0.00427 0.00167 -0.00265 2.70076 R19 2.66098 0.00105 0.00411 0.00268 0.00697 2.66795 R20 2.66493 0.00051 -0.00006 0.00213 0.00229 2.66722 R21 2.09410 -0.00151 -0.00441 -0.00121 -0.00562 2.08848 R22 2.06494 0.00001 0.00399 0.00014 0.00413 2.06907 R23 2.05298 0.00028 0.00060 -0.00006 0.00054 2.05352 R24 2.53564 -0.00241 -0.00284 -0.00351 -0.00718 2.52846 R25 2.05319 0.00016 0.00047 -0.00009 0.00038 2.05357 A1 1.93459 0.00024 -0.00102 0.00110 0.00026 1.93486 A2 1.89583 -0.00008 -0.00054 -0.00170 -0.00244 1.89339 A3 1.88078 0.00009 0.00655 0.00000 0.00667 1.88745 A4 1.92290 -0.00014 -0.00061 0.00099 0.00019 1.92308 A5 1.96504 0.00011 0.00221 -0.00094 0.00090 1.96593 A6 1.86190 -0.00023 -0.00680 0.00046 -0.00582 1.85607 A7 1.93470 -0.00001 -0.00210 0.00212 0.00017 1.93487 A8 1.89768 -0.00009 -0.00168 -0.00196 -0.00387 1.89381 A9 1.89544 -0.00073 -0.00809 -0.00040 -0.00835 1.88709 A10 1.92275 0.00015 -0.00024 0.00072 0.00035 1.92310 A11 1.96412 0.00024 0.00319 -0.00135 0.00148 1.96560 A12 1.84605 0.00044 0.00903 0.00073 0.01029 1.85634 A13 1.89816 0.00036 -0.00034 0.00027 -0.00006 1.89810 A14 1.89787 0.00024 0.00250 -0.00038 0.00216 1.90003 A15 1.91051 -0.00042 0.00120 0.00092 0.00205 1.91256 A16 1.87768 -0.00006 -0.00151 -0.00037 -0.00189 1.87580 A17 1.93845 0.00006 -0.00109 -0.00026 -0.00126 1.93720 A18 1.94011 -0.00016 -0.00074 -0.00020 -0.00099 1.93912 A19 1.91534 0.00038 -0.00250 -0.00002 -0.00251 1.91283 A20 1.89522 0.00005 0.00281 0.00118 0.00399 1.89921 A21 1.90073 -0.00031 -0.00092 -0.00025 -0.00116 1.89957 A22 1.93540 0.00007 0.00244 -0.00081 0.00170 1.93710 A23 1.94045 -0.00037 -0.00160 -0.00023 -0.00189 1.93856 A24 1.87554 0.00018 -0.00015 0.00017 0.00002 1.87555 A25 1.92090 0.00058 -0.00418 0.00403 -0.00004 1.92086 A26 1.90920 -0.00035 0.00235 0.00069 0.00285 1.91205 A27 1.95206 0.00046 -0.00004 0.00205 0.00033 1.95240 A28 1.94310 -0.00035 0.00158 -0.00127 0.00035 1.94345 A29 1.92377 -0.00082 -0.00983 -0.00526 -0.01532 1.90845 A30 1.81273 0.00047 0.01084 -0.00052 0.01240 1.82513 A31 1.91480 -0.00007 -0.00084 -0.00129 -0.00229 1.91251 A32 1.92426 0.00023 -0.00600 0.00214 -0.00376 1.92050 A33 1.94482 0.00052 0.00395 0.00485 0.00715 1.95197 A34 1.94207 -0.00033 0.00329 -0.00223 0.00110 1.94317 A35 1.81134 0.00059 0.01018 0.00233 0.01457 1.82591 A36 1.92414 -0.00093 -0.00971 -0.00583 -0.01581 1.90833 A37 1.82952 -0.00121 0.03685 -0.00477 0.03980 1.86932 A38 1.83012 -0.00092 0.03671 -0.00598 0.03843 1.86856 A39 1.84200 0.00259 0.02677 0.00481 0.03852 1.88052 A40 1.94003 -0.00170 -0.00628 -0.00927 -0.01714 1.92289 A41 1.90969 0.00006 -0.00760 0.00805 -0.00132 1.90837 A42 1.93470 -0.00117 -0.00035 -0.00897 -0.01096 1.92375 A43 1.90975 -0.00002 -0.00315 0.00347 -0.00144 1.90831 A44 1.92576 0.00034 -0.00872 0.00230 -0.00626 1.91950 A45 2.11925 0.00028 0.00523 -0.00258 0.00264 2.12189 A46 1.99637 0.00042 0.00037 0.00119 0.00222 1.99859 A47 2.16593 -0.00065 -0.00509 0.00154 -0.00354 2.16239 A48 1.99613 0.00071 0.00039 0.00141 0.00258 1.99871 A49 2.11960 0.00014 0.00434 -0.00231 0.00220 2.12180 A50 2.16734 -0.00083 -0.00598 0.00091 -0.00491 2.16243 D1 -1.05572 -0.00008 0.00711 0.00017 0.00723 -1.04849 D2 0.98420 0.00019 0.00650 -0.00033 0.00614 0.99034 D3 3.10676 -0.00012 0.00791 -0.00025 0.00754 3.11430 D4 1.05925 -0.00016 0.00538 0.00097 0.00604 1.06529 D5 3.09917 0.00010 0.00477 0.00047 0.00495 3.10412 D6 -1.06146 -0.00020 0.00618 0.00056 0.00636 -1.05510 D7 3.07007 -0.00043 0.00053 0.00064 0.00143 3.07150 D8 -1.17320 -0.00016 -0.00007 0.00014 0.00034 -1.17285 D9 0.94936 -0.00047 0.00134 0.00023 0.00175 0.95111 D10 1.04604 0.00033 0.00431 0.00318 0.00781 1.05385 D11 -3.09239 0.00001 0.00391 0.00094 0.00517 -3.08723 D12 -0.94992 -0.00065 -0.00992 -0.00165 -0.01273 -0.96265 D13 -3.11500 0.00047 0.00234 0.00406 0.00670 -3.10831 D14 -0.97025 0.00016 0.00194 0.00182 0.00405 -0.96620 D15 1.17223 -0.00050 -0.01189 -0.00077 -0.01385 1.15838 D16 -0.97702 0.00039 0.00050 0.00378 0.00426 -0.97276 D17 1.16774 0.00007 0.00010 0.00154 0.00162 1.16936 D18 -2.97297 -0.00059 -0.01373 -0.00105 -0.01628 -2.98925 D19 -1.04772 0.00127 0.03930 0.00445 0.04362 -1.00411 D20 2.10912 0.00019 0.00174 0.00355 0.00535 2.11447 D21 3.09668 0.00083 0.03447 0.00368 0.03801 3.13469 D22 -0.02966 -0.00024 -0.00309 0.00278 -0.00026 -0.02992 D23 0.98538 0.00110 0.03837 0.00272 0.04110 1.02648 D24 -2.14097 0.00002 0.00081 0.00182 0.00284 -2.13813 D25 -3.12360 0.00056 0.00378 0.00400 0.00796 -3.11564 D26 1.04150 0.00022 0.00057 0.00427 0.00492 1.04641 D27 -0.99582 0.00015 -0.00030 0.00355 0.00333 -0.99249 D28 1.04351 0.00044 0.00648 0.00306 0.00993 1.05345 D29 -1.07457 0.00010 0.00326 0.00332 0.00689 -1.06768 D30 -3.11189 0.00003 0.00240 0.00261 0.00531 -3.10658 D31 -0.95733 0.00036 0.00099 0.00343 0.00421 -0.95311 D32 -3.07541 0.00001 -0.00222 0.00370 0.00117 -3.07424 D33 1.17046 -0.00006 -0.00309 0.00298 -0.00041 1.17005 D34 3.08532 0.00022 0.00146 0.00012 0.00129 3.08661 D35 -1.05775 -0.00008 0.00226 0.00161 0.00358 -1.05418 D36 0.94068 0.00055 0.01694 0.00256 0.02065 0.96133 D37 0.96194 0.00020 0.00526 -0.00169 0.00333 0.96528 D38 3.10205 -0.00010 0.00606 -0.00020 0.00562 3.10768 D39 -1.18270 0.00052 0.02074 0.00075 0.02270 -1.16000 D40 -1.16507 -0.00045 -0.00409 -0.00091 -0.00497 -1.17005 D41 0.97504 -0.00075 -0.00330 0.00058 -0.00268 0.97235 D42 2.97347 -0.00012 0.01139 0.00153 0.01439 2.98786 D43 -2.12270 0.00017 0.01089 -0.00054 0.01052 -2.11217 D44 0.96000 0.00111 0.04134 0.00209 0.04352 1.00352 D45 0.02597 -0.00021 0.00464 0.00096 0.00578 0.03176 D46 3.10867 0.00074 0.03509 0.00359 0.03878 -3.13574 D47 2.12618 0.00040 0.01219 0.00154 0.01379 2.13997 D48 -1.07431 0.00135 0.04264 0.00417 0.04678 -1.02753 D49 0.01651 -0.00014 -0.01160 -0.00355 -0.01516 0.00135 D50 2.11028 0.00021 -0.00818 -0.00260 -0.01075 2.09953 D51 -2.08737 0.00024 -0.00781 -0.00308 -0.01085 -2.09822 D52 -2.07972 -0.00035 -0.01127 -0.00431 -0.01562 -2.09535 D53 0.01405 -0.00001 -0.00785 -0.00337 -0.01121 0.00284 D54 2.09958 0.00002 -0.00747 -0.00384 -0.01131 2.08827 D55 2.11343 -0.00021 -0.00816 -0.00355 -0.01176 2.10167 D56 -2.07599 0.00013 -0.00474 -0.00260 -0.00735 -2.08333 D57 0.00955 0.00016 -0.00437 -0.00308 -0.00745 0.00210 D58 0.01289 -0.00014 -0.00861 -0.00374 -0.01234 0.00056 D59 -2.12130 -0.00016 -0.00265 -0.00407 -0.00674 -2.12804 D60 2.09289 0.00076 0.00129 0.00256 0.00298 2.09588 D61 2.13970 0.00012 -0.01123 0.00097 -0.01022 2.12949 D62 0.00551 0.00010 -0.00527 0.00064 -0.00463 0.00089 D63 -2.06348 0.00101 -0.00134 0.00727 0.00510 -2.05838 D64 -2.07361 -0.00076 -0.01576 -0.00618 -0.02098 -2.09459 D65 2.07539 -0.00078 -0.00980 -0.00651 -0.01539 2.06000 D66 0.00639 0.00014 -0.00586 0.00013 -0.00566 0.00073 D67 -2.48170 0.00129 0.11093 -0.00317 0.10597 -2.37573 D68 1.65847 0.00082 0.12317 -0.00602 0.11658 1.77505 D69 -0.42465 0.00138 0.12016 -0.00166 0.11684 -0.30781 D70 2.47292 -0.00096 -0.10311 0.00361 -0.09757 2.37535 D71 0.41360 -0.00146 -0.11010 0.00144 -0.10697 0.30663 D72 -1.66771 -0.00095 -0.11480 0.00559 -0.10855 -1.77627 D73 0.71394 -0.00139 -0.19993 0.00588 -0.19412 0.51982 D74 -1.38477 -0.00063 -0.21251 0.01882 -0.19471 -1.57948 D75 2.76718 0.00002 -0.19263 0.01657 -0.17498 2.59220 D76 -0.70953 0.00138 0.19566 -0.00521 0.19052 -0.51901 D77 1.39268 0.00027 0.20445 -0.01833 0.18707 1.57975 D78 -2.76273 -0.00009 0.19138 -0.01898 0.17130 -2.59143 D79 0.06134 -0.00175 -0.05544 -0.00525 -0.06070 0.00064 D80 -3.09597 -0.00063 -0.01708 -0.00435 -0.02135 -3.11732 D81 -3.14095 -0.00073 -0.02405 -0.00270 -0.02659 3.11565 D82 -0.01508 0.00038 0.01431 -0.00180 0.01276 -0.00231 Item Value Threshold Converged? Maximum Force 0.002593 0.000450 NO RMS Force 0.000672 0.000300 NO Maximum Displacement 0.338812 0.001800 NO RMS Displacement 0.055625 0.001200 NO Predicted change in Energy=-1.002444D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.890775 2.714723 2.232602 2 6 0 -2.936513 5.089829 2.294057 3 6 0 -1.816682 3.353557 0.817038 4 1 0 -0.769776 3.395237 0.504568 5 1 0 -2.345501 2.707610 0.109159 6 6 0 -2.443479 4.774259 0.853603 7 1 0 -1.713405 5.532153 0.556780 8 1 0 -3.291654 4.848022 0.165636 9 1 0 -3.406195 6.077053 2.337562 10 1 0 -1.479216 1.700981 2.224558 11 6 0 -1.723671 5.033388 3.251316 12 1 0 -2.033401 5.307697 4.267882 13 6 0 -1.095492 3.605585 3.214646 14 1 0 -1.084419 3.148546 4.212208 15 8 0 -0.670534 5.900377 2.827334 16 8 0 0.248190 3.813926 2.774567 17 6 0 0.537741 5.182590 2.961826 18 1 0 0.969532 5.347863 3.965648 19 1 0 1.243149 5.512557 2.192190 20 6 0 -3.873134 3.979106 2.725689 21 1 0 -4.902457 4.180965 3.009618 22 6 0 -3.334316 2.754811 2.693601 23 1 0 -3.874927 1.847791 2.950451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.595856 0.000000 3 C 1.554805 2.539733 0.000000 4 H 2.169294 3.281563 1.093337 0.000000 5 H 2.171597 3.286037 1.094527 1.764111 0.000000 6 C 2.539450 1.554855 1.553257 2.196545 2.198826 7 H 3.282948 2.170202 2.196516 2.336572 2.928814 8 H 3.284170 2.171352 2.198476 2.930073 2.340889 9 H 3.689549 1.094123 3.500853 4.183623 4.176601 10 H 1.094129 3.689557 2.196817 2.516382 2.497732 11 C 2.538091 1.546129 2.959086 3.337376 3.958417 12 H 3.299427 2.181528 3.971643 4.406447 4.914553 13 C 1.546131 2.537681 2.516378 2.737674 3.465968 14 H 2.181112 3.298201 3.479283 3.729135 4.315062 15 O 3.462814 2.464962 3.441110 3.417721 4.515280 16 O 2.465186 3.464268 2.882283 2.522787 3.880151 17 C 3.538336 3.539062 3.672708 3.307922 4.751454 18 H 4.256551 4.256523 4.653385 4.337859 5.729999 19 H 4.201308 4.202220 3.989347 3.373867 5.008508 20 C 2.402404 1.515675 2.874588 3.860714 3.285817 21 H 3.438583 2.281008 3.874793 4.896090 4.137809 22 C 1.515896 2.402122 2.486604 3.432037 2.767548 23 H 2.281171 3.438354 3.324929 4.244867 3.339367 6 7 8 9 10 6 C 0.000000 7 H 1.093397 0.000000 8 H 1.094596 1.764058 0.000000 9 H 2.196868 2.516672 2.498179 0.000000 10 H 3.500623 4.184998 4.174681 4.782888 0.000000 11 C 2.516803 2.740328 3.466173 2.180611 3.495558 12 H 3.479945 3.731629 4.315428 2.490503 4.182187 13 C 2.959289 3.340319 3.957682 3.495250 2.180604 14 H 3.971172 4.409008 4.912723 4.181039 2.490393 15 O 2.882202 2.525585 3.881026 2.784768 4.318823 16 O 3.443461 3.423264 4.517342 4.320560 2.784058 17 C 3.674100 3.312717 4.753407 4.091992 4.090633 18 H 4.654298 4.341946 5.731286 4.725396 4.725200 19 H 3.991006 3.378781 5.011284 4.685743 4.684062 20 C 2.486139 3.432281 2.765322 2.184045 3.342428 21 H 3.323699 4.244076 3.335849 2.507112 4.299444 22 C 2.873561 3.860957 3.282371 3.342038 2.184481 23 H 3.874278 4.896566 4.134826 4.299069 2.507570 11 12 13 14 15 11 C 0.000000 12 H 1.097535 0.000000 13 C 1.560313 2.210467 0.000000 14 H 2.210109 2.359152 1.097331 0.000000 15 O 1.428472 2.069748 2.365728 3.108336 0.000000 16 O 2.366984 3.109179 1.429180 2.070118 2.280376 17 C 2.284743 2.886556 2.284362 2.886554 1.411819 18 H 2.804017 3.018371 2.804258 3.019355 2.071436 19 H 3.186436 3.884101 3.186095 3.884147 2.053288 20 C 2.451119 2.743744 2.844977 3.267491 3.736076 21 H 3.299958 3.329300 3.855656 4.133948 4.571519 22 C 2.845547 3.269246 2.451049 2.742850 4.124101 23 H 3.855703 4.134948 3.299227 3.327300 5.167857 16 17 18 19 20 16 O 0.000000 17 C 1.411434 0.000000 18 H 2.071707 1.105178 0.000000 19 H 2.052914 1.094906 1.801984 0.000000 20 C 4.124922 4.578204 5.182896 5.367723 0.000000 21 H 5.169056 5.531844 6.062665 6.341121 1.086679 22 C 3.736661 4.578087 5.183159 5.367473 1.338003 23 H 4.571293 5.531063 6.062171 6.340361 2.143134 21 22 23 21 H 0.000000 22 C 2.143093 0.000000 23 H 2.550101 1.086700 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.814344 -1.298130 -0.046186 2 6 0 0.815669 1.297726 -0.046329 3 6 0 0.833470 -0.776912 1.418527 4 1 0 -0.043329 -1.167442 1.942068 5 1 0 1.720675 -1.172076 1.923208 6 6 0 0.835446 0.776344 1.418370 7 1 0 -0.038950 1.169125 1.944365 8 1 0 1.724956 1.168808 1.921245 9 1 0 0.843246 2.391223 -0.071037 10 1 0 0.840546 -2.391665 -0.070945 11 6 0 -0.469004 0.780773 -0.733999 12 1 0 -0.536984 1.180574 -1.753862 13 6 0 -0.469446 -0.779539 -0.734275 14 1 0 -0.536740 -1.178578 -1.754263 15 8 0 -1.643926 1.140380 -0.005458 16 8 0 -1.645444 -1.139995 -0.006501 17 6 0 -2.476208 0.000492 0.029119 18 1 0 -3.160623 0.001830 -0.838633 19 1 0 -3.052478 0.000350 0.960102 20 6 0 1.978972 0.668360 -0.786528 21 1 0 2.752730 1.274017 -1.250584 22 6 0 1.978589 -0.669642 -0.786103 23 1 0 2.750921 -1.276084 -1.251560 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0450024 1.1568938 1.0536596 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 675.1682112049 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= 6.92D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 2\exo_Initial product_631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999975 0.004431 0.005457 0.000378 Ang= 0.81 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.587725065 A.U. after 12 cycles NFock= 12 Conv=0.28D-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 0.000443576 0.000272853 0.000249332 2 6 0.000540431 0.000284546 0.000206178 3 6 0.000003085 -0.000149988 0.000060048 4 1 0.000040221 0.000067135 0.000006845 5 1 -0.000113439 -0.000000345 -0.000046915 6 6 -0.000142228 0.000097761 -0.000087427 7 1 0.000056673 -0.000017905 0.000086759 8 1 -0.000057146 -0.000051120 -0.000019446 9 1 -0.000020213 0.000060509 -0.000082406 10 1 0.000000403 -0.000050461 -0.000062258 11 6 0.000136604 -0.000321808 0.000847723 12 1 -0.000142344 -0.000326514 0.000129588 13 6 0.000036834 0.000016215 0.000834712 14 1 -0.000272040 0.000058473 0.000236003 15 8 0.000842293 -0.000754355 -0.003160172 16 8 -0.000552406 0.001229600 -0.002888409 17 6 -0.000485870 -0.000132227 0.003330993 18 1 0.000164157 0.000023523 0.000055335 19 1 -0.000462539 -0.000180123 0.000238715 20 6 -0.000426828 0.001019372 -0.000019447 21 1 -0.000098867 -0.000006475 0.000048538 22 6 0.000606125 -0.001070536 0.000088422 23 1 -0.000096482 -0.000068130 -0.000052711 ------------------------------------------------------------------- Cartesian Forces: Max 0.003330993 RMS 0.000747598 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001285797 RMS 0.000269541 Search for a local minimum. Step number 14 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 DE= -2.71D-04 DEPred=-1.00D-03 R= 2.70D-01 Trust test= 2.70D-01 RLast= 5.53D-01 DXMaxT set to 2.40D+00 ITU= 0 0 0 0 1 1 1 0 1 1 1 0 1 0 Eigenvalues --- 0.00441 0.00564 0.00756 0.00767 0.01067 Eigenvalues --- 0.02057 0.02318 0.02968 0.03283 0.03735 Eigenvalues --- 0.04341 0.04519 0.04583 0.05064 0.05082 Eigenvalues --- 0.05215 0.05265 0.05797 0.06565 0.07065 Eigenvalues --- 0.07488 0.07737 0.07831 0.07885 0.08317 Eigenvalues --- 0.08426 0.08847 0.09413 0.09673 0.10546 Eigenvalues --- 0.10916 0.11406 0.12280 0.14896 0.15946 Eigenvalues --- 0.16218 0.19073 0.19802 0.23794 0.25324 Eigenvalues --- 0.26550 0.27147 0.27614 0.28629 0.28964 Eigenvalues --- 0.29799 0.30032 0.31457 0.31463 0.31529 Eigenvalues --- 0.31561 0.31582 0.31583 0.31596 0.31669 Eigenvalues --- 0.35000 0.36678 0.36921 0.37200 0.37230 Eigenvalues --- 0.37981 0.39467 0.42315 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 RFO step: Lambda=-5.84620858D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.79944 0.32716 0.10937 -0.23598 Iteration 1 RMS(Cart)= 0.03864103 RMS(Int)= 0.00171075 Iteration 2 RMS(Cart)= 0.00211586 RMS(Int)= 0.00050403 Iteration 3 RMS(Cart)= 0.00000325 RMS(Int)= 0.00050403 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00050403 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93815 -0.00001 0.00035 0.00014 0.00050 2.93865 R2 2.06760 0.00005 0.00032 -0.00012 0.00020 2.06781 R3 2.92176 -0.00031 -0.00158 -0.00209 -0.00377 2.91799 R4 2.86463 -0.00011 0.00136 -0.00016 0.00128 2.86591 R5 2.93825 -0.00007 -0.00055 0.00074 0.00024 2.93849 R6 2.06759 0.00006 0.00048 -0.00024 0.00024 2.06783 R7 2.92176 -0.00031 -0.00116 -0.00261 -0.00388 2.91788 R8 2.86421 0.00002 0.00150 0.00011 0.00172 2.86593 R9 2.06611 0.00004 -0.00041 0.00017 -0.00025 2.06586 R10 2.06836 0.00009 0.00023 0.00009 0.00032 2.06868 R11 2.93523 0.00001 -0.00108 0.00122 0.00022 2.93545 R12 2.06622 0.00000 -0.00045 0.00018 -0.00027 2.06595 R13 2.06849 0.00005 0.00016 0.00009 0.00025 2.06874 R14 2.07404 0.00008 0.00101 -0.00023 0.00078 2.07482 R15 2.94856 -0.00042 0.00283 0.00189 0.00454 2.95311 R16 2.69942 0.00030 0.00133 0.00181 0.00321 2.70263 R17 2.07366 0.00019 0.00124 -0.00003 0.00120 2.07486 R18 2.70076 -0.00009 0.00111 0.00128 0.00239 2.70315 R19 2.66795 -0.00082 -0.00282 -0.00019 -0.00311 2.66485 R20 2.66722 -0.00063 -0.00030 -0.00208 -0.00251 2.66471 R21 2.08848 0.00012 0.00295 -0.00147 0.00148 2.08996 R22 2.06907 -0.00052 -0.00307 -0.00076 -0.00383 2.06525 R23 2.05352 0.00011 0.00017 0.00012 0.00029 2.05382 R24 2.52846 0.00099 0.00159 0.00114 0.00297 2.53143 R25 2.05357 0.00009 0.00014 0.00008 0.00022 2.05379 A1 1.93486 -0.00005 0.00028 -0.00005 0.00022 1.93508 A2 1.89339 -0.00001 0.00170 -0.00114 0.00048 1.89387 A3 1.88745 0.00007 0.00000 -0.00140 -0.00133 1.88612 A4 1.92308 0.00010 0.00049 0.00115 0.00174 1.92482 A5 1.96593 -0.00005 -0.00037 0.00016 -0.00016 1.96577 A6 1.85607 -0.00005 -0.00212 0.00123 -0.00101 1.85506 A7 1.93487 -0.00007 -0.00058 0.00063 0.00003 1.93490 A8 1.89381 0.00001 0.00190 -0.00133 0.00050 1.89431 A9 1.88709 0.00006 -0.00026 -0.00126 -0.00149 1.88560 A10 1.92310 0.00010 0.00148 0.00044 0.00204 1.92514 A11 1.96560 -0.00002 -0.00052 0.00053 0.00006 1.96566 A12 1.85634 -0.00009 -0.00204 0.00088 -0.00122 1.85512 A13 1.89810 0.00000 0.00006 0.00023 0.00026 1.89836 A14 1.90003 0.00000 -0.00045 -0.00034 -0.00082 1.89921 A15 1.91256 0.00005 0.00025 0.00062 0.00097 1.91353 A16 1.87580 0.00004 0.00108 0.00078 0.00188 1.87767 A17 1.93720 -0.00013 -0.00093 -0.00070 -0.00176 1.93544 A18 1.93912 0.00003 0.00000 -0.00058 -0.00050 1.93862 A19 1.91283 0.00000 0.00072 0.00010 0.00097 1.91380 A20 1.89921 -0.00003 -0.00060 0.00065 0.00001 1.89922 A21 1.89957 0.00001 -0.00100 -0.00009 -0.00114 1.89843 A22 1.93710 -0.00009 -0.00028 -0.00125 -0.00166 1.93544 A23 1.93856 0.00006 0.00006 -0.00017 -0.00006 1.93851 A24 1.87555 0.00004 0.00105 0.00080 0.00187 1.87743 A25 1.92086 -0.00013 0.00169 0.00072 0.00239 1.92325 A26 1.91205 0.00014 -0.00046 0.00121 0.00090 1.91295 A27 1.95240 -0.00022 -0.00160 0.00088 -0.00005 1.95234 A28 1.94345 0.00006 -0.00059 -0.00135 -0.00198 1.94147 A29 1.90845 0.00027 0.00656 -0.00073 0.00592 1.91437 A30 1.82513 -0.00011 -0.00597 -0.00083 -0.00768 1.81745 A31 1.91251 0.00013 0.00034 -0.00005 0.00051 1.91301 A32 1.92050 -0.00012 0.00209 0.00074 0.00279 1.92329 A33 1.95197 -0.00015 -0.00243 0.00166 -0.00014 1.95184 A34 1.94317 0.00011 -0.00038 -0.00124 -0.00169 1.94148 A35 1.82591 -0.00025 -0.00737 0.00036 -0.00790 1.81801 A36 1.90833 0.00028 0.00731 -0.00152 0.00590 1.91422 A37 1.86932 -0.00026 -0.02496 -0.00169 -0.02965 1.83967 A38 1.86856 -0.00005 -0.02444 -0.00190 -0.02947 1.83909 A39 1.88052 -0.00008 -0.01824 0.00208 -0.01917 1.86135 A40 1.92289 0.00067 0.00766 -0.00120 0.00718 1.93008 A41 1.90837 -0.00064 -0.00209 0.00188 0.00055 1.90892 A42 1.92375 0.00056 0.00454 0.00180 0.00708 1.93082 A43 1.90831 -0.00056 0.00258 -0.00500 -0.00163 1.90668 A44 1.91950 0.00003 0.00489 0.00043 0.00529 1.92479 A45 2.12189 0.00010 -0.00101 0.00048 -0.00055 2.12135 A46 1.99859 -0.00014 -0.00027 0.00025 0.00038 1.99897 A47 2.16239 0.00004 0.00090 -0.00076 0.00014 2.16253 A48 1.99871 -0.00017 -0.00086 0.00066 0.00024 1.99895 A49 2.12180 0.00012 -0.00101 0.00052 -0.00041 2.12139 A50 2.16243 0.00005 0.00125 -0.00121 0.00010 2.16254 D1 -1.04849 -0.00003 -0.00199 -0.00024 -0.00219 -1.05068 D2 0.99034 0.00002 -0.00092 0.00063 -0.00026 0.99008 D3 3.11430 0.00010 -0.00104 0.00010 -0.00079 3.11350 D4 1.06529 0.00005 -0.00012 0.00042 0.00041 1.06570 D5 3.10412 0.00010 0.00095 0.00129 0.00234 3.10646 D6 -1.05510 0.00018 0.00083 0.00075 0.00181 -1.05329 D7 3.07150 0.00002 -0.00174 0.00054 -0.00123 3.07028 D8 -1.17285 0.00007 -0.00067 0.00142 0.00071 -1.17215 D9 0.95111 0.00015 -0.00079 0.00088 0.00017 0.95128 D10 1.05385 -0.00014 -0.00237 0.00092 -0.00161 1.05223 D11 -3.08723 0.00000 -0.00125 -0.00018 -0.00155 -3.08878 D12 -0.96265 0.00017 0.00785 -0.00047 0.00783 -0.95482 D13 -3.10831 -0.00015 -0.00065 0.00084 0.00004 -3.10827 D14 -0.96620 -0.00001 0.00048 -0.00026 0.00010 -0.96609 D15 1.15838 0.00016 0.00957 -0.00055 0.00949 1.16787 D16 -0.97276 -0.00019 -0.00210 0.00247 0.00022 -0.97253 D17 1.16936 -0.00005 -0.00098 0.00137 0.00028 1.16964 D18 -2.98925 0.00012 0.00812 0.00108 0.00967 -2.97958 D19 -1.00411 -0.00001 0.00004 0.00070 0.00078 -1.00332 D20 2.11447 -0.00004 -0.00120 -0.00096 -0.00204 2.11243 D21 3.13469 0.00004 -0.00012 0.00165 0.00156 3.13625 D22 -0.02992 0.00001 -0.00135 -0.00001 -0.00127 -0.03119 D23 1.02648 -0.00002 0.00089 -0.00068 0.00017 1.02666 D24 -2.13813 -0.00004 -0.00035 -0.00234 -0.00265 -2.14078 D25 -3.11564 -0.00010 0.00087 0.00049 0.00125 -3.11440 D26 1.04641 0.00003 0.00115 0.00155 0.00267 1.04909 D27 -0.99249 -0.00001 0.00078 0.00028 0.00106 -0.99142 D28 1.05345 -0.00018 -0.00183 0.00041 -0.00162 1.05182 D29 -1.06768 -0.00005 -0.00156 0.00147 -0.00019 -1.06788 D30 -3.10658 -0.00010 -0.00193 0.00020 -0.00181 -3.10839 D31 -0.95311 -0.00012 -0.00028 0.00071 0.00033 -0.95278 D32 -3.07424 0.00001 0.00000 0.00177 0.00176 -3.07248 D33 1.17005 -0.00004 -0.00037 0.00051 0.00015 1.17020 D34 3.08661 0.00000 0.00093 0.00140 0.00246 3.08907 D35 -1.05418 0.00008 0.00098 0.00099 0.00215 -1.05202 D36 0.96133 -0.00010 -0.00754 0.00123 -0.00674 0.95459 D37 0.96528 0.00002 -0.00049 0.00120 0.00084 0.96612 D38 3.10768 0.00010 -0.00043 0.00079 0.00053 3.10821 D39 -1.16000 -0.00008 -0.00896 0.00103 -0.00836 -1.16836 D40 -1.17005 0.00004 0.00049 -0.00025 0.00034 -1.16970 D41 0.97235 0.00012 0.00055 -0.00067 0.00004 0.97239 D42 2.98786 -0.00006 -0.00798 -0.00043 -0.00886 2.97901 D43 -2.11217 0.00003 -0.00149 0.00233 0.00088 -2.11129 D44 1.00352 0.00004 -0.00112 0.00114 -0.00003 1.00349 D45 0.03176 -0.00002 -0.00273 0.00259 -0.00010 0.03166 D46 -3.13574 -0.00002 -0.00236 0.00140 -0.00101 -3.13674 D47 2.13997 0.00003 -0.00249 0.00403 0.00165 2.14162 D48 -1.02753 0.00003 -0.00212 0.00285 0.00074 -1.02679 D49 0.00135 0.00001 0.00109 -0.00140 -0.00031 0.00104 D50 2.09953 -0.00008 0.00064 -0.00131 -0.00072 2.09882 D51 -2.09822 -0.00005 0.00182 -0.00125 0.00051 -2.09771 D52 -2.09535 0.00006 0.00145 -0.00165 -0.00015 -2.09550 D53 0.00284 -0.00003 0.00100 -0.00156 -0.00056 0.00228 D54 2.08827 0.00000 0.00218 -0.00149 0.00067 2.08894 D55 2.10167 0.00007 0.00070 -0.00178 -0.00102 2.10065 D56 -2.08333 -0.00002 0.00025 -0.00170 -0.00143 -2.08476 D57 0.00210 0.00001 0.00143 -0.00163 -0.00020 0.00190 D58 0.00056 0.00001 0.00105 -0.00150 -0.00045 0.00011 D59 -2.12804 0.00000 -0.00157 -0.00157 -0.00319 -2.13123 D60 2.09588 -0.00024 -0.00575 0.00064 -0.00476 2.09111 D61 2.12949 -0.00002 0.00248 -0.00066 0.00187 2.13136 D62 0.00089 -0.00003 -0.00014 -0.00073 -0.00088 0.00001 D63 -2.05838 -0.00027 -0.00432 0.00148 -0.00245 -2.06083 D64 -2.09459 0.00026 0.00648 -0.00268 0.00345 -2.09114 D65 2.06000 0.00026 0.00386 -0.00276 0.00070 2.06070 D66 0.00073 0.00001 -0.00032 -0.00055 -0.00086 -0.00014 D67 -2.37573 -0.00070 -0.07088 -0.00237 -0.07238 -2.44811 D68 1.77505 -0.00057 -0.07656 -0.00337 -0.07953 1.69553 D69 -0.30781 -0.00071 -0.07580 -0.00097 -0.07590 -0.38371 D70 2.37535 0.00062 0.07092 0.00308 0.07310 2.44845 D71 0.30663 0.00068 0.07608 0.00207 0.07726 0.38389 D72 -1.77627 0.00055 0.07700 0.00408 0.08068 -1.69559 D73 0.51982 0.00122 0.13018 0.00346 0.13366 0.65348 D74 -1.57948 0.00019 0.13153 0.00070 0.13266 -1.44681 D75 2.59220 0.00014 0.12192 -0.00028 0.12116 2.71336 D76 -0.51901 -0.00129 -0.13064 -0.00372 -0.13432 -0.65333 D77 1.57975 -0.00019 -0.13000 -0.00284 -0.13327 1.44648 D78 -2.59143 -0.00016 -0.11933 -0.00438 -0.12325 -2.71468 D79 0.00064 0.00000 0.00095 -0.00152 -0.00057 0.00007 D80 -3.11732 0.00003 0.00208 0.00015 0.00234 -3.11499 D81 3.11565 0.00001 0.00115 -0.00272 -0.00152 3.11413 D82 -0.00231 0.00004 0.00229 -0.00104 0.00139 -0.00093 Item Value Threshold Converged? Maximum Force 0.001286 0.000450 NO RMS Force 0.000270 0.000300 YES Maximum Displacement 0.241811 0.001800 NO RMS Displacement 0.039227 0.001200 NO Predicted change in Energy=-1.515008D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.886346 2.715216 2.224494 2 6 0 -2.933255 5.093189 2.285721 3 6 0 -1.836917 3.344868 0.803463 4 1 0 -0.795633 3.386332 0.473149 5 1 0 -2.378238 2.693685 0.109710 6 6 0 -2.463488 4.765798 0.840002 7 1 0 -1.737369 5.520278 0.525803 8 1 0 -3.323545 4.834093 0.166154 9 1 0 -3.403455 6.080338 2.328516 10 1 0 -1.475217 1.701187 2.216105 11 6 0 -1.707579 5.042469 3.223438 12 1 0 -1.999448 5.322442 4.244183 13 6 0 -1.078132 3.612598 3.186706 14 1 0 -1.049603 3.164716 4.188765 15 8 0 -0.655285 5.898946 2.771211 16 8 0 0.255802 3.829304 2.717838 17 6 0 0.536743 5.181655 3.001770 18 1 0 0.864608 5.299431 4.051426 19 1 0 1.312598 5.539192 2.320151 20 6 0 -3.862600 3.984130 2.739968 21 1 0 -4.887906 4.187649 3.037512 22 6 0 -3.323008 2.758443 2.708364 23 1 0 -3.859661 1.852671 2.978092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.598947 0.000000 3 C 1.555067 2.540802 0.000000 4 H 2.169623 3.281495 1.093207 0.000000 5 H 2.171344 3.286440 1.094697 1.765358 0.000000 6 C 2.540630 1.554983 1.553374 2.195279 2.198692 7 H 3.282700 2.170221 2.195317 2.333102 2.928050 8 H 3.285109 2.170719 2.198640 2.929266 2.340542 9 H 3.692761 1.094249 3.501803 4.183395 4.176552 10 H 1.094236 3.692750 2.197287 2.517826 2.497479 11 C 2.538888 1.544074 2.958860 3.337443 3.957508 12 H 3.299934 2.181771 3.971872 4.406630 4.914032 13 C 1.544136 2.538780 2.515409 2.737589 3.464474 14 H 2.181868 3.299807 3.480314 3.730873 4.315765 15 O 3.456956 2.464567 3.433890 3.407934 4.508420 16 O 2.464422 3.457486 2.877322 2.518009 3.876871 17 C 3.543846 3.544212 3.720297 3.375254 4.801159 18 H 4.193280 4.193330 4.654871 4.384110 5.730889 19 H 4.268165 4.269353 4.127329 3.534241 5.158026 20 C 2.404461 1.516587 2.874386 3.860326 3.284331 21 H 3.440700 2.281633 3.874247 4.895382 4.135503 22 C 1.516574 2.404491 2.486163 3.431918 2.765824 23 H 2.281636 3.440721 3.323725 4.244423 3.336095 6 7 8 9 10 6 C 0.000000 7 H 1.093256 0.000000 8 H 1.094730 1.765263 0.000000 9 H 2.197095 2.517794 2.497062 0.000000 10 H 3.501740 4.184651 4.175370 4.786199 0.000000 11 C 2.515693 2.739785 3.464354 2.180378 3.497553 12 H 3.480465 3.732850 4.315326 2.493075 4.183468 13 C 2.959071 3.339796 3.956976 3.497621 2.180192 14 H 3.971996 4.408966 4.913148 4.183538 2.492880 15 O 2.878053 2.521140 3.878124 2.789501 4.312959 16 O 3.434796 3.411324 4.509148 4.313801 2.788736 17 C 3.721232 3.378855 4.802431 4.097080 4.096207 18 H 4.655559 4.387377 5.731711 4.668468 4.668034 19 H 4.128899 3.538692 5.160493 4.747006 4.744789 20 C 2.485637 3.432038 2.763608 2.184993 3.344526 21 H 3.322817 4.243874 3.333138 2.507696 4.301587 22 C 2.873853 3.860772 3.281943 3.344509 2.185050 23 H 3.873892 4.895833 4.133193 4.301538 2.507817 11 12 13 14 15 11 C 0.000000 12 H 1.097949 0.000000 13 C 1.562717 2.211480 0.000000 14 H 2.211503 2.358189 1.097968 0.000000 15 O 1.430169 2.075759 2.361953 3.104989 0.000000 16 O 2.362682 3.105694 1.430446 2.075906 2.261934 17 C 2.259534 2.827662 2.259195 2.827277 1.410176 18 H 2.714358 2.870627 2.714292 2.870553 2.075680 19 H 3.191259 3.836473 3.190340 3.835342 2.050718 20 C 2.449069 2.743188 2.844446 3.268547 3.735554 21 H 3.298448 3.329714 3.855816 4.135739 4.573240 22 C 2.844589 3.268737 2.449054 2.743176 4.121099 23 H 3.855705 4.135540 3.298146 3.329207 5.165575 16 17 18 19 20 16 O 0.000000 17 C 1.410106 0.000000 18 H 2.076144 1.105958 0.000000 19 H 2.049070 1.092881 1.804299 0.000000 20 C 4.121370 4.566927 5.079019 5.420068 0.000000 21 H 5.166075 5.515083 5.946048 6.386511 1.086833 22 C 3.735601 4.566807 5.079032 5.419605 1.339577 23 H 4.572947 5.514623 5.945664 6.385576 2.144720 21 22 23 21 H 0.000000 22 C 2.144732 0.000000 23 H 2.552046 1.086817 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.813235 -1.299565 -0.050748 2 6 0 0.814013 1.299382 -0.050290 3 6 0 0.861265 -0.777109 1.413140 4 1 0 -0.005367 -1.166239 1.954091 5 1 0 1.759140 -1.171568 1.899538 6 6 0 0.862634 0.776264 1.413252 7 1 0 -0.002113 1.166860 1.956258 8 1 0 1.762189 1.168972 1.898036 9 1 0 0.841986 2.393009 -0.074343 10 1 0 0.840201 -2.393189 -0.075454 11 6 0 -0.480619 0.781842 -0.713800 12 1 0 -0.569301 1.179834 -1.733227 13 6 0 -0.481056 -0.780875 -0.714169 14 1 0 -0.569950 -1.178355 -1.733797 15 8 0 -1.643053 1.131173 0.042573 16 8 0 -1.643640 -1.130761 0.042241 17 6 0 -2.483416 0.000389 -0.018366 18 1 0 -3.068919 0.001149 -0.956625 19 1 0 -3.152533 -0.001013 0.845734 20 6 0 1.963876 0.669470 -0.812564 21 1 0 2.729380 1.275565 -1.289908 22 6 0 1.963504 -0.670107 -0.812760 23 1 0 2.728216 -1.276481 -1.290982 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0491702 1.1560618 1.0540238 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 675.4873959525 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= 6.91D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 2\exo_Initial product_631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.000043 -0.003980 -0.000075 Ang= -0.46 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.588049283 A.U. after 11 cycles NFock= 11 Conv=0.80D-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 -0.000008041 0.000308386 0.000228693 2 6 0.000224011 -0.000216573 0.000177719 3 6 -0.000004577 -0.000087762 -0.000028021 4 1 -0.000012051 0.000017348 -0.000031068 5 1 -0.000006304 0.000037056 -0.000005582 6 6 -0.000088152 0.000082912 -0.000146690 7 1 0.000000250 -0.000020526 0.000029062 8 1 0.000051381 -0.000036676 -0.000029076 9 1 -0.000005628 -0.000018757 -0.000037011 10 1 -0.000032230 -0.000003991 -0.000057187 11 6 -0.000722031 -0.000020397 -0.000317929 12 1 0.000166914 0.000054720 0.000017267 13 6 -0.000476024 -0.000735988 -0.000356730 14 1 0.000151470 0.000089753 -0.000001106 15 8 0.000293723 0.000543345 0.000868814 16 8 0.000276790 -0.000158558 0.001102608 17 6 0.000124135 -0.000001241 -0.001204282 18 1 -0.000162977 -0.000112269 -0.000110165 19 1 0.000068601 0.000210196 -0.000058653 20 6 0.000264316 -0.000299734 -0.000036264 21 1 0.000005800 -0.000103955 0.000016091 22 6 -0.000017593 0.000412086 0.000000234 23 1 -0.000091783 0.000060626 -0.000020725 ------------------------------------------------------------------- Cartesian Forces: Max 0.001204282 RMS 0.000302029 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000477306 RMS 0.000115297 Search for a local minimum. Step number 15 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 DE= -3.24D-04 DEPred=-1.52D-04 R= 2.14D+00 TightC=F SS= 1.41D+00 RLast= 3.73D-01 DXNew= 4.0363D+00 1.1204D+00 Trust test= 2.14D+00 RLast= 3.73D-01 DXMaxT set to 2.40D+00 ITU= 1 0 0 0 0 1 1 1 0 1 1 1 0 1 0 Eigenvalues --- 0.00442 0.00562 0.00645 0.00762 0.01065 Eigenvalues --- 0.02056 0.02260 0.02963 0.03283 0.03739 Eigenvalues --- 0.04339 0.04516 0.04573 0.05058 0.05069 Eigenvalues --- 0.05220 0.05252 0.05787 0.06579 0.07071 Eigenvalues --- 0.07444 0.07738 0.07823 0.07883 0.08360 Eigenvalues --- 0.08411 0.08976 0.09442 0.09646 0.10559 Eigenvalues --- 0.10858 0.11380 0.12251 0.14819 0.15926 Eigenvalues --- 0.16158 0.19033 0.19800 0.23356 0.25189 Eigenvalues --- 0.26477 0.27104 0.27610 0.28127 0.28772 Eigenvalues --- 0.29770 0.29962 0.31456 0.31462 0.31526 Eigenvalues --- 0.31559 0.31582 0.31583 0.31595 0.31664 Eigenvalues --- 0.34664 0.36562 0.36817 0.37181 0.37230 Eigenvalues --- 0.37647 0.39344 0.42235 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-8.96411567D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.70480 0.29881 0.01878 0.00640 -0.02878 Iteration 1 RMS(Cart)= 0.00832977 RMS(Int)= 0.00007683 Iteration 2 RMS(Cart)= 0.00009226 RMS(Int)= 0.00002555 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002555 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93865 0.00007 -0.00011 0.00022 0.00010 2.93876 R2 2.06781 -0.00001 -0.00004 0.00002 -0.00002 2.06779 R3 2.91799 -0.00022 0.00096 -0.00101 -0.00004 2.91795 R4 2.86591 -0.00010 -0.00026 -0.00032 -0.00059 2.86532 R5 2.93849 0.00009 -0.00011 0.00024 0.00013 2.93862 R6 2.06783 -0.00002 -0.00004 0.00000 -0.00004 2.06780 R7 2.91788 -0.00021 0.00103 -0.00105 -0.00002 2.91786 R8 2.86593 -0.00006 -0.00037 -0.00010 -0.00048 2.86545 R9 2.06586 0.00000 0.00004 0.00004 0.00008 2.06594 R10 2.06868 -0.00002 -0.00008 0.00003 -0.00004 2.06863 R11 2.93545 -0.00002 -0.00014 0.00011 -0.00003 2.93542 R12 2.06595 -0.00002 0.00004 -0.00003 0.00001 2.06597 R13 2.06874 -0.00002 -0.00006 -0.00001 -0.00007 2.06867 R14 2.07482 -0.00001 -0.00016 0.00002 -0.00014 2.07469 R15 2.95311 0.00022 -0.00098 0.00042 -0.00054 2.95257 R16 2.70263 0.00037 -0.00079 0.00094 0.00016 2.70279 R17 2.07486 -0.00003 -0.00027 0.00009 -0.00017 2.07469 R18 2.70315 0.00017 -0.00059 0.00039 -0.00020 2.70295 R19 2.66485 0.00000 0.00074 -0.00066 0.00008 2.66493 R20 2.66471 0.00011 0.00077 -0.00042 0.00034 2.66506 R21 2.08996 -0.00016 -0.00021 -0.00035 -0.00057 2.08939 R22 2.06525 0.00015 0.00087 -0.00013 0.00074 2.06598 R23 2.05382 -0.00002 -0.00007 0.00010 0.00003 2.05384 R24 2.53143 -0.00048 -0.00084 -0.00009 -0.00095 2.53049 R25 2.05379 -0.00001 -0.00005 0.00010 0.00005 2.05383 A1 1.93508 -0.00004 -0.00002 -0.00060 -0.00061 1.93447 A2 1.89387 0.00007 -0.00003 0.00050 0.00047 1.89433 A3 1.88612 -0.00003 0.00043 -0.00045 -0.00001 1.88611 A4 1.92482 0.00000 -0.00046 0.00061 0.00015 1.92497 A5 1.96577 0.00003 0.00000 -0.00006 -0.00008 1.96570 A6 1.85506 -0.00003 0.00009 0.00004 0.00013 1.85519 A7 1.93490 -0.00004 -0.00002 -0.00045 -0.00047 1.93443 A8 1.89431 0.00009 -0.00003 0.00036 0.00033 1.89464 A9 1.88560 -0.00003 0.00036 -0.00016 0.00020 1.88581 A10 1.92514 -0.00002 -0.00045 0.00027 -0.00019 1.92496 A11 1.96566 0.00003 -0.00009 0.00012 0.00002 1.96568 A12 1.85512 -0.00003 0.00025 -0.00012 0.00014 1.85526 A13 1.89836 0.00002 -0.00007 0.00035 0.00028 1.89865 A14 1.89921 0.00003 0.00021 0.00012 0.00033 1.89954 A15 1.91353 -0.00001 -0.00024 0.00007 -0.00016 1.91337 A16 1.87767 0.00000 -0.00047 0.00022 -0.00025 1.87743 A17 1.93544 0.00001 0.00042 -0.00026 0.00016 1.93560 A18 1.93862 -0.00004 0.00014 -0.00048 -0.00034 1.93827 A19 1.91380 -0.00007 -0.00023 -0.00024 -0.00047 1.91333 A20 1.89922 0.00001 -0.00002 -0.00009 -0.00011 1.89911 A21 1.89843 0.00007 0.00023 0.00048 0.00071 1.89915 A22 1.93544 0.00004 0.00046 -0.00026 0.00020 1.93564 A23 1.93851 -0.00004 0.00001 -0.00024 -0.00024 1.93827 A24 1.87743 -0.00001 -0.00045 0.00039 -0.00007 1.87736 A25 1.92325 0.00014 -0.00048 0.00076 0.00028 1.92354 A26 1.91295 -0.00006 -0.00028 0.00009 -0.00020 1.91274 A27 1.95234 0.00006 -0.00012 -0.00031 -0.00047 1.95187 A28 1.94147 -0.00009 0.00051 -0.00073 -0.00021 1.94126 A29 1.91437 -0.00012 -0.00132 -0.00017 -0.00149 1.91288 A30 1.81745 0.00007 0.00181 0.00030 0.00216 1.81960 A31 1.91301 -0.00003 -0.00015 -0.00006 -0.00021 1.91280 A32 1.92329 0.00013 -0.00061 0.00110 0.00049 1.92378 A33 1.95184 0.00011 -0.00009 0.00027 0.00014 1.95198 A34 1.94148 -0.00007 0.00043 -0.00042 0.00001 1.94149 A35 1.81801 -0.00006 0.00180 -0.00074 0.00111 1.81912 A36 1.91422 -0.00009 -0.00125 -0.00026 -0.00152 1.91270 A37 1.83967 0.00002 0.00671 -0.00037 0.00650 1.84617 A38 1.83909 0.00016 0.00668 0.00050 0.00734 1.84643 A39 1.86135 0.00018 0.00438 0.00030 0.00483 1.86618 A40 1.93008 -0.00025 -0.00169 0.00006 -0.00167 1.92840 A41 1.90892 0.00004 -0.00026 -0.00108 -0.00136 1.90756 A42 1.93082 -0.00034 -0.00191 -0.00080 -0.00274 1.92809 A43 1.90668 0.00034 0.00074 0.00095 0.00166 1.90834 A44 1.92479 0.00006 -0.00110 0.00056 -0.00054 1.92425 A45 2.12135 0.00007 0.00004 0.00074 0.00078 2.12212 A46 1.99897 0.00008 -0.00010 0.00004 -0.00004 1.99894 A47 2.16253 -0.00014 0.00005 -0.00076 -0.00072 2.16181 A48 1.99895 0.00006 -0.00010 -0.00001 -0.00008 1.99886 A49 2.12139 0.00008 0.00000 0.00077 0.00077 2.12216 A50 2.16254 -0.00014 0.00008 -0.00083 -0.00075 2.16178 D1 -1.05068 -0.00003 0.00050 -0.00030 0.00020 -1.05048 D2 0.99008 -0.00001 0.00002 0.00022 0.00024 0.99032 D3 3.11350 -0.00005 0.00017 -0.00025 -0.00008 3.11343 D4 1.06570 -0.00001 -0.00009 0.00040 0.00031 1.06601 D5 3.10646 0.00002 -0.00057 0.00093 0.00035 3.10681 D6 -1.05329 -0.00003 -0.00042 0.00046 0.00003 -1.05326 D7 3.07028 -0.00002 0.00022 0.00047 0.00070 3.07098 D8 -1.17215 0.00000 -0.00026 0.00100 0.00074 -1.17141 D9 0.95128 -0.00004 -0.00011 0.00052 0.00042 0.95170 D10 1.05223 0.00001 0.00036 -0.00035 0.00002 1.05225 D11 -3.08878 -0.00002 0.00039 -0.00020 0.00020 -3.08857 D12 -0.95482 0.00003 -0.00170 0.00043 -0.00130 -0.95611 D13 -3.10827 0.00000 0.00004 -0.00039 -0.00035 -3.10862 D14 -0.96609 -0.00003 0.00007 -0.00024 -0.00016 -0.96625 D15 1.16787 0.00003 -0.00202 0.00039 -0.00166 1.16621 D16 -0.97253 0.00002 -0.00017 -0.00009 -0.00027 -0.97280 D17 1.16964 -0.00001 -0.00014 0.00006 -0.00008 1.16956 D18 -2.97958 0.00005 -0.00223 0.00069 -0.00158 -2.98116 D19 -1.00332 -0.00003 0.00009 -0.00050 -0.00042 -1.00374 D20 2.11243 -0.00005 0.00058 -0.00356 -0.00298 2.10945 D21 3.13625 0.00003 -0.00020 0.00061 0.00041 3.13666 D22 -0.03119 0.00001 0.00029 -0.00245 -0.00215 -0.03334 D23 1.02666 0.00003 0.00030 -0.00012 0.00018 1.02684 D24 -2.14078 0.00001 0.00080 -0.00318 -0.00238 -2.14316 D25 -3.11440 0.00005 -0.00017 0.00029 0.00012 -3.11427 D26 1.04909 0.00003 -0.00058 0.00082 0.00024 1.04933 D27 -0.99142 0.00000 -0.00016 0.00015 -0.00001 -0.99143 D28 1.05182 0.00004 0.00042 0.00000 0.00043 1.05226 D29 -1.06788 0.00002 0.00001 0.00053 0.00055 -1.06733 D30 -3.10839 -0.00002 0.00043 -0.00014 0.00030 -3.10809 D31 -0.95278 0.00004 -0.00005 0.00004 -0.00001 -0.95279 D32 -3.07248 0.00002 -0.00046 0.00057 0.00011 -3.07237 D33 1.17020 -0.00001 -0.00004 -0.00010 -0.00015 1.17005 D34 3.08907 0.00002 -0.00064 0.00034 -0.00030 3.08876 D35 -1.05202 -0.00005 -0.00050 -0.00001 -0.00052 -1.05255 D36 0.95459 0.00003 0.00147 0.00023 0.00172 0.95632 D37 0.96612 0.00002 -0.00031 0.00049 0.00018 0.96629 D38 3.10821 -0.00005 -0.00017 0.00014 -0.00004 3.10817 D39 -1.16836 0.00003 0.00180 0.00038 0.00220 -1.16615 D40 -1.16970 0.00002 -0.00010 0.00026 0.00017 -1.16954 D41 0.97239 -0.00005 0.00004 -0.00009 -0.00005 0.97234 D42 2.97901 0.00003 0.00201 0.00016 0.00220 2.98120 D43 -2.11129 0.00004 -0.00035 -0.00030 -0.00064 -2.11193 D44 1.00349 0.00003 0.00018 0.00015 0.00034 1.00382 D45 0.03166 0.00000 -0.00017 -0.00090 -0.00107 0.03059 D46 -3.13674 -0.00002 0.00036 -0.00045 -0.00010 -3.13684 D47 2.14162 -0.00003 -0.00061 -0.00058 -0.00119 2.14042 D48 -1.02679 -0.00005 -0.00009 -0.00013 -0.00022 -1.02701 D49 0.00104 0.00001 0.00005 -0.00030 -0.00025 0.00079 D50 2.09882 0.00000 0.00017 -0.00074 -0.00057 2.09825 D51 -2.09771 -0.00001 -0.00009 -0.00059 -0.00068 -2.09839 D52 -2.09550 -0.00002 0.00002 -0.00062 -0.00060 -2.09610 D53 0.00228 -0.00002 0.00014 -0.00106 -0.00092 0.00136 D54 2.08894 -0.00003 -0.00012 -0.00090 -0.00103 2.08791 D55 2.10065 0.00001 0.00024 -0.00041 -0.00017 2.10048 D56 -2.08476 0.00000 0.00036 -0.00085 -0.00049 -2.08525 D57 0.00190 -0.00001 0.00010 -0.00070 -0.00060 0.00130 D58 0.00011 0.00001 0.00010 0.00009 0.00019 0.00030 D59 -2.13123 -0.00008 0.00069 -0.00097 -0.00028 -2.13152 D60 2.09111 0.00009 0.00092 -0.00003 0.00087 2.09198 D61 2.13136 0.00008 -0.00036 0.00062 0.00026 2.13162 D62 0.00001 -0.00001 0.00023 -0.00044 -0.00021 -0.00020 D63 -2.06083 0.00016 0.00046 0.00050 0.00094 -2.05989 D64 -2.09114 -0.00007 -0.00062 0.00024 -0.00036 -2.09150 D65 2.06070 -0.00015 -0.00003 -0.00082 -0.00083 2.05987 D66 -0.00014 0.00002 0.00020 0.00012 0.00032 0.00018 D67 -2.44811 0.00027 0.01531 -0.00014 0.01512 -2.43299 D68 1.69553 0.00014 0.01692 -0.00078 0.01613 1.71166 D69 -0.38371 0.00027 0.01598 -0.00002 0.01592 -0.36778 D70 2.44845 -0.00031 -0.01546 -0.00049 -0.01591 2.43254 D71 0.38389 -0.00030 -0.01630 -0.00012 -0.01639 0.36750 D72 -1.69559 -0.00014 -0.01718 0.00090 -0.01627 -1.71186 D73 0.65348 -0.00047 -0.02838 -0.00005 -0.02840 0.62508 D74 -1.44681 -0.00002 -0.02776 0.00070 -0.02709 -1.47390 D75 2.71336 0.00004 -0.02515 0.00067 -0.02445 2.68891 D76 -0.65333 0.00042 0.02852 -0.00024 0.02828 -0.62505 D77 1.44648 0.00003 0.02805 -0.00043 0.02765 1.47413 D78 -2.71468 0.00010 0.02595 0.00038 0.02631 -2.68837 D79 0.00007 0.00001 -0.00017 0.00026 0.00009 0.00016 D80 -3.11499 0.00003 -0.00069 0.00337 0.00269 -3.11230 D81 3.11413 0.00000 0.00037 0.00074 0.00111 3.11524 D82 -0.00093 0.00002 -0.00015 0.00386 0.00371 0.00279 Item Value Threshold Converged? Maximum Force 0.000477 0.000450 NO RMS Force 0.000115 0.000300 YES Maximum Displacement 0.052608 0.001800 NO RMS Displacement 0.008321 0.001200 NO Predicted change in Energy=-3.289941D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.887252 2.715075 2.226604 2 6 0 -2.933511 5.092355 2.287590 3 6 0 -1.832955 3.346328 0.806401 4 1 0 -0.790658 3.387630 0.479128 5 1 0 -2.372461 2.696541 0.109967 6 6 0 -2.459134 4.767420 0.842751 7 1 0 -1.731723 5.522260 0.532411 8 1 0 -3.316527 4.836824 0.165693 9 1 0 -3.403613 6.079541 2.330110 10 1 0 -1.476441 1.700930 2.217742 11 6 0 -1.711089 5.040360 3.229458 12 1 0 -2.006174 5.318877 4.249600 13 6 0 -1.082029 3.610623 3.192987 14 1 0 -1.056755 3.161561 4.194505 15 8 0 -0.658592 5.899716 2.782939 16 8 0 0.254102 3.826130 2.730189 17 6 0 0.537275 5.182454 2.993079 18 1 0 0.887039 5.309708 4.034209 19 1 0 1.298381 5.535845 2.292312 20 6 0 -3.864504 3.983067 2.737026 21 1 0 -4.890622 4.185719 3.032405 22 6 0 -3.325273 2.757768 2.705485 23 1 0 -3.864419 1.851896 2.969949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.598044 0.000000 3 C 1.555122 2.540424 0.000000 4 H 2.169913 3.281530 1.093250 0.000000 5 H 2.171618 3.285840 1.094674 1.765215 0.000000 6 C 2.540515 1.555049 1.553358 2.195416 2.198414 7 H 3.282494 2.170200 2.195449 2.333471 2.928087 8 H 3.285118 2.171278 2.198425 2.928894 2.339910 9 H 3.691841 1.094230 3.501301 4.183307 4.175763 10 H 1.094228 3.691842 2.196889 2.517545 2.497360 11 C 2.538444 1.544065 2.959020 3.338117 3.957540 12 H 3.299460 2.181914 3.971973 4.407227 4.913997 13 C 1.544113 2.538358 2.515856 2.738549 3.464934 14 H 2.182134 3.299470 3.480786 3.731748 4.316338 15 O 3.458475 2.464236 3.435930 3.411093 4.510260 16 O 2.464434 3.458338 2.878710 2.520134 3.878191 17 C 3.543130 3.542907 3.710916 3.362253 4.791519 18 H 4.206691 4.206486 4.655316 4.375803 5.731723 19 H 4.255504 4.255069 4.099655 3.502363 5.128289 20 C 2.403717 1.516331 2.874011 3.860204 3.283714 21 H 3.439817 2.281890 3.874145 4.895496 4.135146 22 C 1.516263 2.403832 2.485948 3.431860 2.765558 23 H 2.281847 3.439880 3.322817 4.243898 3.334495 6 7 8 9 10 6 C 0.000000 7 H 1.093262 0.000000 8 H 1.094691 1.765195 0.000000 9 H 2.196803 2.517439 2.497326 0.000000 10 H 3.501378 4.184265 4.175003 4.785274 0.000000 11 C 2.516036 2.739838 3.464898 2.180221 3.497202 12 H 3.480790 3.732851 4.315982 2.493167 4.183133 13 C 2.959427 3.339928 3.957406 3.497122 2.180273 14 H 3.972368 4.409015 4.913696 4.183099 2.493426 15 O 2.878953 2.521697 3.878703 2.787925 4.314873 16 O 3.436582 3.413295 4.510824 4.314719 2.788164 17 C 3.711418 3.364328 4.792219 4.095716 4.095999 18 H 4.655787 4.377862 5.732278 4.680416 4.680692 19 H 4.100075 3.504135 5.129183 4.733474 4.734107 20 C 2.485670 3.431938 2.764224 2.184766 3.343748 21 H 3.323417 4.244403 3.334630 2.508182 4.300522 22 C 2.873791 3.860579 3.282239 3.343833 2.184715 23 H 3.872993 4.895054 4.132049 4.300549 2.508195 11 12 13 14 15 11 C 0.000000 12 H 1.097878 0.000000 13 C 1.562432 2.211020 0.000000 14 H 2.211188 2.357635 1.097878 0.000000 15 O 1.430252 2.074715 2.363765 3.106211 0.000000 16 O 2.363387 3.105761 1.430339 2.074662 2.266176 17 C 2.265216 2.840174 2.265559 2.840487 1.410220 18 H 2.733211 2.901234 2.733455 2.901477 2.074310 19 H 3.190714 3.846834 3.191245 3.847367 2.050088 20 C 2.448990 2.743293 2.844079 3.268420 3.735441 21 H 3.298284 3.329512 3.855115 4.134962 4.572756 22 C 2.844356 3.268576 2.448910 2.743428 4.121773 23 H 3.856226 4.136489 3.299176 3.331326 5.166928 16 17 18 19 20 16 O 0.000000 17 C 1.410288 0.000000 18 H 2.074146 1.105659 0.000000 19 H 2.050703 1.093271 1.804035 0.000000 20 C 4.121600 4.569436 5.100963 5.409646 0.000000 21 H 5.166123 5.518794 5.970623 6.377644 1.086847 22 C 3.735496 4.569582 5.101125 5.409861 1.339075 23 H 4.573543 5.519787 5.972057 6.378493 2.143862 21 22 23 21 H 0.000000 22 C 2.143885 0.000000 23 H 2.550241 1.086841 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.813838 -1.299045 -0.049530 2 6 0 0.813618 1.298999 -0.049999 3 6 0 0.856124 -0.776368 1.414515 4 1 0 -0.012115 -1.165978 1.952623 5 1 0 1.752440 -1.169859 1.904508 6 6 0 0.856682 0.776991 1.414184 7 1 0 -0.010541 1.167493 1.953307 8 1 0 1.753931 1.170050 1.902853 9 1 0 0.841247 2.392611 -0.074263 10 1 0 0.841565 -2.392663 -0.073335 11 6 0 -0.478252 0.781018 -0.718508 12 1 0 -0.563169 1.178458 -1.738394 13 6 0 -0.478009 -0.781414 -0.718463 14 1 0 -0.562998 -1.179177 -1.738216 15 8 0 -1.643651 1.133056 0.032183 16 8 0 -1.643646 -1.133120 0.032180 17 6 0 -2.482294 0.000009 -0.007844 18 1 0 -3.088698 -0.000184 -0.932374 19 1 0 -3.132404 0.000520 0.871132 20 6 0 1.966580 0.669403 -0.807326 21 1 0 2.733625 1.274976 -1.282888 22 6 0 1.966748 -0.669672 -0.806986 23 1 0 2.735280 -1.275262 -1.280108 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0483752 1.1562139 1.0539177 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 675.4201975465 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= 6.90D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 2\exo_Initial product_631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000196 0.000816 -0.000131 Ang= 0.10 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.588073506 A.U. after 10 cycles NFock= 10 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 0.000076545 0.000068633 0.000062787 2 6 0.000076082 -0.000004932 0.000115081 3 6 0.000013816 -0.000016973 -0.000020662 4 1 -0.000005304 -0.000004185 0.000000488 5 1 0.000003665 -0.000012670 0.000020721 6 6 -0.000015946 0.000009106 -0.000039445 7 1 -0.000005262 0.000000053 0.000027239 8 1 0.000011961 0.000004257 0.000009360 9 1 -0.000008948 -0.000000876 -0.000006506 10 1 -0.000001024 -0.000003678 -0.000011574 11 6 -0.000254139 0.000022545 0.000027992 12 1 0.000038962 0.000003302 -0.000002481 13 6 -0.000027728 -0.000069204 -0.000024594 14 1 -0.000000974 0.000030361 -0.000011702 15 8 0.000089730 0.000012286 -0.000094682 16 8 0.000143152 0.000035632 -0.000152998 17 6 -0.000170195 -0.000073273 0.000107850 18 1 0.000017651 0.000025739 0.000010865 19 1 0.000041686 -0.000045554 0.000007594 20 6 -0.000021872 0.000076289 0.000073340 21 1 0.000001111 -0.000023885 -0.000063172 22 6 -0.000028079 -0.000062331 -0.000106116 23 1 0.000025111 0.000029355 0.000070616 ------------------------------------------------------------------- Cartesian Forces: Max 0.000254139 RMS 0.000061956 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000098716 RMS 0.000024601 Search for a local minimum. Step number 16 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 DE= -2.42D-05 DEPred=-3.29D-05 R= 7.36D-01 TightC=F SS= 1.41D+00 RLast= 7.84D-02 DXNew= 4.0363D+00 2.3528D-01 Trust test= 7.36D-01 RLast= 7.84D-02 DXMaxT set to 2.40D+00 ITU= 1 1 0 0 0 0 1 1 1 0 1 1 1 0 1 0 Eigenvalues --- 0.00445 0.00559 0.00761 0.00820 0.01066 Eigenvalues --- 0.02053 0.02227 0.02962 0.03279 0.03734 Eigenvalues --- 0.04340 0.04521 0.04573 0.05032 0.05062 Eigenvalues --- 0.05221 0.05251 0.05746 0.06586 0.07047 Eigenvalues --- 0.07563 0.07746 0.07826 0.07885 0.08377 Eigenvalues --- 0.08435 0.08960 0.09413 0.09647 0.10604 Eigenvalues --- 0.10868 0.11386 0.12259 0.14730 0.15925 Eigenvalues --- 0.16164 0.19069 0.19828 0.23034 0.25226 Eigenvalues --- 0.26288 0.27058 0.27590 0.27810 0.28669 Eigenvalues --- 0.29754 0.29999 0.31456 0.31462 0.31526 Eigenvalues --- 0.31556 0.31582 0.31583 0.31595 0.31660 Eigenvalues --- 0.34649 0.36554 0.36792 0.37196 0.37230 Eigenvalues --- 0.37731 0.39371 0.42060 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-3.39781572D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.72785 0.28181 0.02850 -0.02646 -0.01170 Iteration 1 RMS(Cart)= 0.00105420 RMS(Int)= 0.00001172 Iteration 2 RMS(Cart)= 0.00000137 RMS(Int)= 0.00001166 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001166 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93876 -0.00002 -0.00006 0.00004 -0.00003 2.93873 R2 2.06779 0.00000 -0.00002 0.00002 0.00000 2.06779 R3 2.91795 -0.00009 0.00005 -0.00045 -0.00040 2.91755 R4 2.86532 0.00002 0.00012 -0.00010 0.00002 2.86534 R5 2.93862 0.00002 0.00002 0.00011 0.00012 2.93874 R6 2.06780 0.00000 -0.00002 0.00002 0.00000 2.06779 R7 2.91786 -0.00010 -0.00002 -0.00040 -0.00042 2.91744 R8 2.86545 -0.00002 0.00007 -0.00014 -0.00006 2.86539 R9 2.06594 -0.00001 0.00000 -0.00002 -0.00002 2.06592 R10 2.06863 -0.00001 0.00000 -0.00002 -0.00002 2.06861 R11 2.93542 0.00002 0.00009 -0.00001 0.00008 2.93550 R12 2.06597 -0.00001 0.00001 -0.00006 -0.00004 2.06592 R13 2.06867 -0.00002 0.00001 -0.00005 -0.00004 2.06863 R14 2.07469 -0.00001 -0.00003 0.00000 -0.00002 2.07467 R15 2.95257 0.00005 0.00023 0.00017 0.00040 2.95297 R16 2.70279 0.00006 0.00000 0.00033 0.00032 2.70310 R17 2.07469 -0.00002 -0.00003 -0.00002 -0.00005 2.07464 R18 2.70295 0.00007 0.00007 0.00016 0.00023 2.70318 R19 2.66493 -0.00001 0.00017 -0.00029 -0.00012 2.66481 R20 2.66506 -0.00007 -0.00004 -0.00016 -0.00019 2.66486 R21 2.08939 0.00002 -0.00001 0.00004 0.00003 2.08942 R22 2.06598 0.00001 -0.00008 0.00007 -0.00001 2.06597 R23 2.05384 -0.00002 -0.00001 -0.00005 -0.00006 2.05378 R24 2.53049 0.00004 0.00008 -0.00011 -0.00003 2.53046 R25 2.05383 -0.00002 -0.00002 -0.00003 -0.00005 2.05378 A1 1.93447 0.00000 0.00019 -0.00025 -0.00007 1.93440 A2 1.89433 0.00000 -0.00026 0.00031 0.00006 1.89439 A3 1.88611 0.00000 -0.00001 -0.00010 -0.00011 1.88600 A4 1.92497 0.00000 -0.00003 0.00012 0.00009 1.92506 A5 1.96570 0.00000 0.00000 -0.00004 -0.00004 1.96566 A6 1.85519 0.00000 0.00008 -0.00001 0.00007 1.85526 A7 1.93443 0.00000 0.00022 -0.00031 -0.00009 1.93434 A8 1.89464 -0.00002 -0.00024 0.00017 -0.00006 1.89458 A9 1.88581 0.00000 -0.00007 0.00008 0.00001 1.88581 A10 1.92496 0.00001 0.00001 0.00015 0.00016 1.92511 A11 1.96568 0.00000 -0.00003 -0.00002 -0.00005 1.96564 A12 1.85526 0.00001 0.00009 -0.00004 0.00004 1.85530 A13 1.89865 0.00000 -0.00007 0.00010 0.00004 1.89868 A14 1.89954 0.00000 -0.00008 -0.00002 -0.00011 1.89943 A15 1.91337 -0.00001 0.00007 -0.00012 -0.00006 1.91331 A16 1.87743 0.00000 0.00002 0.00004 0.00006 1.87748 A17 1.93560 0.00001 -0.00002 0.00000 -0.00002 1.93559 A18 1.93827 0.00001 0.00008 0.00001 0.00008 1.93836 A19 1.91333 0.00001 0.00010 -0.00005 0.00004 1.91337 A20 1.89911 -0.00001 0.00009 -0.00030 -0.00020 1.89891 A21 1.89915 -0.00001 -0.00016 0.00025 0.00009 1.89923 A22 1.93564 0.00000 -0.00008 0.00002 -0.00005 1.93559 A23 1.93827 0.00000 0.00005 -0.00001 0.00004 1.93831 A24 1.87736 0.00001 -0.00001 0.00010 0.00009 1.87745 A25 1.92354 0.00001 -0.00002 0.00050 0.00048 1.92401 A26 1.91274 0.00001 0.00010 -0.00010 -0.00001 1.91274 A27 1.95187 0.00002 0.00022 -0.00011 0.00010 1.95197 A28 1.94126 0.00000 0.00003 -0.00010 -0.00006 1.94119 A29 1.91288 0.00000 -0.00002 -0.00013 -0.00015 1.91273 A30 1.81960 -0.00005 -0.00032 -0.00010 -0.00040 1.81920 A31 1.91280 0.00000 0.00001 -0.00001 -0.00001 1.91278 A32 1.92378 0.00001 -0.00015 0.00042 0.00027 1.92405 A33 1.95198 -0.00002 0.00017 -0.00014 0.00002 1.95200 A34 1.94149 -0.00002 -0.00006 -0.00020 -0.00026 1.94123 A35 1.81912 0.00004 0.00011 -0.00010 0.00003 1.81915 A36 1.91270 -0.00001 -0.00007 0.00000 -0.00007 1.91264 A37 1.84617 -0.00003 -0.00073 0.00000 -0.00067 1.84550 A38 1.84643 -0.00007 -0.00102 0.00007 -0.00089 1.84554 A39 1.86618 0.00007 -0.00026 0.00008 -0.00012 1.86606 A40 1.92840 -0.00001 -0.00016 0.00012 -0.00006 1.92835 A41 1.90756 0.00001 0.00066 -0.00027 0.00037 1.90793 A42 1.92809 0.00003 0.00029 -0.00015 0.00012 1.92821 A43 1.90834 -0.00009 -0.00055 0.00032 -0.00024 1.90810 A44 1.92425 -0.00002 0.00002 -0.00010 -0.00007 1.92418 A45 2.12212 0.00002 -0.00024 0.00029 0.00005 2.12217 A46 1.99894 -0.00002 0.00008 -0.00007 -0.00003 1.99890 A47 2.16181 -0.00001 0.00019 -0.00029 -0.00010 2.16172 A48 1.99886 0.00001 0.00013 -0.00001 0.00007 1.99894 A49 2.12216 0.00001 -0.00022 0.00030 0.00007 2.12223 A50 2.16178 -0.00001 0.00017 -0.00022 -0.00006 2.16173 D1 -1.05048 0.00000 0.00003 -0.00003 0.00000 -1.05049 D2 0.99032 -0.00001 -0.00003 0.00006 0.00003 0.99034 D3 3.11343 0.00000 0.00006 -0.00002 0.00003 3.11345 D4 1.06601 0.00000 -0.00005 0.00016 0.00011 1.06612 D5 3.10681 -0.00001 -0.00011 0.00025 0.00014 3.10695 D6 -1.05326 0.00000 -0.00003 0.00017 0.00014 -1.05312 D7 3.07098 0.00000 -0.00009 0.00026 0.00016 3.07114 D8 -1.17141 0.00000 -0.00015 0.00035 0.00019 -1.17121 D9 0.95170 0.00000 -0.00006 0.00026 0.00019 0.95190 D10 1.05225 0.00002 0.00020 -0.00008 0.00012 1.05236 D11 -3.08857 0.00000 0.00003 -0.00007 -0.00004 -3.08862 D12 -0.95611 -0.00001 -0.00004 0.00013 0.00008 -0.95604 D13 -3.10862 0.00001 0.00025 -0.00012 0.00013 -3.10848 D14 -0.96625 0.00000 0.00008 -0.00011 -0.00003 -0.96628 D15 1.16621 -0.00002 0.00001 0.00009 0.00009 1.16630 D16 -0.97280 0.00002 0.00029 -0.00012 0.00018 -0.97262 D17 1.16956 0.00000 0.00012 -0.00010 0.00002 1.16958 D18 -2.98116 -0.00002 0.00005 0.00010 0.00014 -2.98102 D19 -1.00374 -0.00001 0.00025 -0.00041 -0.00016 -1.00390 D20 2.10945 0.00002 0.00095 0.00219 0.00314 2.11258 D21 3.13666 -0.00001 0.00002 0.00002 0.00003 3.13669 D22 -0.03334 0.00002 0.00072 0.00261 0.00332 -0.03001 D23 1.02684 -0.00001 -0.00001 -0.00010 -0.00010 1.02674 D24 -2.14316 0.00002 0.00070 0.00250 0.00319 -2.13997 D25 -3.11427 0.00000 0.00005 0.00022 0.00027 -3.11400 D26 1.04933 0.00000 0.00003 0.00041 0.00044 1.04977 D27 -0.99143 0.00001 0.00008 0.00032 0.00040 -0.99103 D28 1.05226 -0.00001 0.00006 0.00012 0.00018 1.05243 D29 -1.06733 0.00000 0.00003 0.00031 0.00034 -1.06698 D30 -3.10809 0.00000 0.00008 0.00022 0.00030 -3.10779 D31 -0.95279 -0.00001 0.00011 0.00004 0.00016 -0.95263 D32 -3.07237 -0.00001 0.00008 0.00024 0.00033 -3.07205 D33 1.17005 0.00000 0.00014 0.00015 0.00029 1.17033 D34 3.08876 0.00000 0.00006 -0.00020 -0.00015 3.08862 D35 -1.05255 0.00001 0.00015 -0.00006 0.00008 -1.05247 D36 0.95632 -0.00003 -0.00005 -0.00031 -0.00036 0.95595 D37 0.96629 0.00000 -0.00007 -0.00002 -0.00009 0.96620 D38 3.10817 0.00002 0.00003 0.00012 0.00014 3.10831 D39 -1.16615 -0.00002 -0.00018 -0.00013 -0.00030 -1.16646 D40 -1.16954 -0.00001 -0.00009 -0.00005 -0.00015 -1.16969 D41 0.97234 0.00001 0.00000 0.00008 0.00008 0.97242 D42 2.98120 -0.00003 -0.00020 -0.00017 -0.00037 2.98084 D43 -2.11193 0.00001 0.00025 0.00271 0.00295 -2.10898 D44 1.00382 0.00000 0.00003 -0.00012 -0.00008 1.00374 D45 0.03059 0.00001 0.00046 0.00235 0.00280 0.03339 D46 -3.13684 -0.00001 0.00024 -0.00047 -0.00023 -3.13707 D47 2.14042 0.00003 0.00051 0.00250 0.00300 2.14343 D48 -1.02701 0.00001 0.00030 -0.00033 -0.00003 -1.02704 D49 0.00079 -0.00001 -0.00009 -0.00016 -0.00026 0.00053 D50 2.09825 -0.00001 0.00004 -0.00056 -0.00051 2.09773 D51 -2.09839 -0.00001 0.00001 -0.00043 -0.00041 -2.09880 D52 -2.09610 0.00000 -0.00004 -0.00022 -0.00026 -2.09635 D53 0.00136 -0.00001 0.00010 -0.00061 -0.00051 0.00085 D54 2.08791 0.00000 0.00007 -0.00048 -0.00041 2.08750 D55 2.10048 -0.00001 -0.00010 -0.00027 -0.00037 2.10011 D56 -2.08525 -0.00002 0.00003 -0.00066 -0.00063 -2.08588 D57 0.00130 -0.00001 0.00000 -0.00053 -0.00053 0.00077 D58 0.00030 0.00000 -0.00021 0.00010 -0.00011 0.00019 D59 -2.13152 0.00000 0.00001 -0.00028 -0.00027 -2.13179 D60 2.09198 0.00000 0.00005 -0.00013 -0.00008 2.09190 D61 2.13162 0.00002 -0.00015 0.00060 0.00044 2.13206 D62 -0.00020 0.00002 0.00007 0.00021 0.00028 0.00008 D63 -2.05989 0.00002 0.00012 0.00037 0.00047 -2.05941 D64 -2.09150 0.00000 -0.00034 0.00034 0.00000 -2.09150 D65 2.05987 0.00000 -0.00012 -0.00005 -0.00016 2.05971 D66 0.00018 0.00000 -0.00007 0.00011 0.00003 0.00021 D67 -2.43299 0.00000 -0.00143 0.00011 -0.00133 -2.43432 D68 1.71166 -0.00003 -0.00154 -0.00035 -0.00190 1.70976 D69 -0.36778 -0.00001 -0.00139 -0.00012 -0.00153 -0.36932 D70 2.43254 0.00003 0.00167 -0.00021 0.00147 2.43401 D71 0.36750 0.00002 0.00151 -0.00007 0.00146 0.36897 D72 -1.71186 0.00002 0.00155 0.00023 0.00179 -1.71007 D73 0.62508 0.00007 0.00271 0.00013 0.00284 0.62792 D74 -1.47390 -0.00001 0.00261 0.00020 0.00280 -1.47110 D75 2.68891 0.00001 0.00226 0.00041 0.00268 2.69159 D76 -0.62505 -0.00005 -0.00264 -0.00008 -0.00272 -0.62778 D77 1.47413 0.00000 -0.00283 0.00003 -0.00280 1.47133 D78 -2.68837 -0.00006 -0.00298 0.00002 -0.00296 -2.69133 D79 0.00016 -0.00001 -0.00024 0.00029 0.00005 0.00021 D80 -3.11230 -0.00003 -0.00094 -0.00238 -0.00333 -3.11563 D81 3.11524 -0.00002 -0.00045 -0.00260 -0.00306 3.11219 D82 0.00279 -0.00005 -0.00115 -0.00527 -0.00644 -0.00365 Item Value Threshold Converged? Maximum Force 0.000099 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.006053 0.001800 NO RMS Displacement 0.001054 0.001200 YES Predicted change in Energy=-1.072280D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.887116 2.715181 2.226322 2 6 0 -2.933524 5.092422 2.287633 3 6 0 -1.833455 3.346258 0.806034 4 1 0 -0.791334 3.387479 0.478231 5 1 0 -2.373373 2.696368 0.110031 6 6 0 -2.459528 4.767434 0.842610 7 1 0 -1.732041 5.522201 0.532348 8 1 0 -3.316992 4.837015 0.165692 9 1 0 -3.403761 6.079544 2.330121 10 1 0 -1.476357 1.701014 2.217312 11 6 0 -1.710935 5.040555 3.228929 12 1 0 -2.005146 5.319171 4.249285 13 6 0 -1.081645 3.610697 3.192189 14 1 0 -1.055833 3.161970 4.193816 15 8 0 -0.658272 5.899667 2.781793 16 8 0 0.254383 3.826328 2.728774 17 6 0 0.537089 5.182230 2.993783 18 1 0 0.884530 5.308431 4.035833 19 1 0 1.299943 5.536023 2.295134 20 6 0 -3.864295 3.983125 2.737391 21 1 0 -4.891128 4.185306 3.030483 22 6 0 -3.325000 2.757874 2.705644 23 1 0 -3.863145 1.852334 2.973152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.598077 0.000000 3 C 1.555107 2.540546 0.000000 4 H 2.169918 3.281729 1.093239 0.000000 5 H 2.171518 3.285847 1.094664 1.765234 0.000000 6 C 2.540485 1.555114 1.553398 2.195432 2.198501 7 H 3.282219 2.170091 2.195431 2.333431 2.928308 8 H 3.285258 2.171385 2.198471 2.928785 2.340060 9 H 3.691873 1.094229 3.501364 4.183478 4.175689 10 H 1.094230 3.691874 2.196828 2.517503 2.497198 11 C 2.538430 1.543843 2.959066 3.338363 3.957469 12 H 3.299557 2.182059 3.972132 4.407451 4.914072 13 C 1.543901 2.538343 2.515727 2.738553 3.464716 14 H 2.182128 3.299379 3.480764 3.731807 4.316247 15 O 3.458259 2.464266 3.435778 3.411040 4.510100 16 O 2.464371 3.458374 2.878622 2.520130 3.878109 17 C 3.542894 3.542861 3.711673 3.363605 4.792319 18 H 4.204913 4.204807 4.655015 4.376655 5.731381 19 H 4.256669 4.256651 4.102520 3.505827 5.131429 20 C 2.403771 1.516298 2.874030 3.860271 3.283537 21 H 3.439772 2.281863 3.873182 4.894776 4.133408 22 C 1.516273 2.403768 2.485844 3.431798 2.765246 23 H 2.281875 3.439812 3.323831 4.244682 3.336057 6 7 8 9 10 6 C 0.000000 7 H 1.093239 0.000000 8 H 1.094670 1.765215 0.000000 9 H 2.196792 2.517392 2.497230 0.000000 10 H 3.501338 4.184012 4.175114 4.785305 0.000000 11 C 2.515851 2.739339 3.464718 2.180141 3.497276 12 H 3.480849 3.732483 4.316149 2.493488 4.183252 13 C 2.959244 3.339404 3.957311 3.497226 2.180155 14 H 3.972210 4.408434 4.913694 4.183104 2.493552 15 O 2.878699 2.521005 3.878402 2.788202 4.314695 16 O 3.436366 3.412647 4.510609 4.314849 2.788193 17 C 3.712049 3.364995 4.792829 4.095841 4.095820 18 H 4.655328 4.377963 5.731755 4.679050 4.679131 19 H 4.102948 3.507212 5.132176 4.735132 4.735103 20 C 2.485701 3.431833 2.764472 2.184705 3.343765 21 H 3.322400 4.243559 3.333115 2.508168 4.300420 22 C 2.873721 3.860342 3.282414 3.343757 2.184698 23 H 3.873908 4.895616 4.133816 4.300445 2.508176 11 12 13 14 15 11 C 0.000000 12 H 1.097867 0.000000 13 C 1.562642 2.211151 0.000000 14 H 2.211164 2.357496 1.097852 0.000000 15 O 1.430421 2.074747 2.363694 3.105937 0.000000 16 O 2.363679 3.105802 1.430462 2.074701 2.265940 17 C 2.264725 2.838660 2.264813 2.838826 1.410157 18 H 2.731171 2.897569 2.731278 2.897803 2.074227 19 H 3.191058 3.845691 3.191167 3.845881 2.050288 20 C 2.448822 2.743589 2.844062 3.268475 3.735464 21 H 3.299160 3.331670 3.855967 4.136429 4.573614 22 C 2.844234 3.268805 2.448811 2.743550 4.121662 23 H 3.855151 4.135171 3.297964 3.329590 5.166114 16 17 18 19 20 16 O 0.000000 17 C 1.410185 0.000000 18 H 2.074154 1.105672 0.000000 19 H 2.050438 1.093264 1.803995 0.000000 20 C 4.121671 4.569001 5.098405 5.410771 0.000000 21 H 5.166834 5.519125 5.969118 6.379227 1.086814 22 C 3.735521 4.569054 5.098518 5.410798 1.339062 23 H 4.572791 5.518215 5.967774 6.378617 2.143794 21 22 23 21 H 0.000000 22 C 2.143790 0.000000 23 H 2.550058 1.086814 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.813608 -1.299094 -0.049509 2 6 0 0.813724 1.298983 -0.050273 3 6 0 0.856583 -0.776358 1.414477 4 1 0 -0.011391 -1.165908 1.953035 5 1 0 1.753157 -1.169870 1.903959 6 6 0 0.857119 0.777040 1.413992 7 1 0 -0.010128 1.167523 1.953044 8 1 0 1.754363 1.170189 1.902551 9 1 0 0.841620 2.392588 -0.074517 10 1 0 0.841313 -2.392717 -0.073208 11 6 0 -0.478252 0.781186 -0.718208 12 1 0 -0.563983 1.178400 -1.738101 13 6 0 -0.478264 -0.781456 -0.717901 14 1 0 -0.563914 -1.179096 -1.737619 15 8 0 -1.643534 1.133022 0.033080 16 8 0 -1.643758 -1.132918 0.033310 17 6 0 -2.482210 0.000148 -0.008905 18 1 0 -3.086339 0.000031 -0.934939 19 1 0 -3.134545 0.000419 0.868412 20 6 0 1.966364 0.669195 -0.807867 21 1 0 2.734835 1.274503 -1.281385 22 6 0 1.966368 -0.669867 -0.807337 23 1 0 2.733106 -1.275553 -1.283172 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0484409 1.1562643 1.0539572 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 675.4335128379 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= 6.90D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 2\exo_Initial product_631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000021 -0.000064 0.000043 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.588074097 A.U. after 8 cycles NFock= 8 Conv=0.42D-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 0.000052225 0.000021678 0.000064039 2 6 0.000010705 0.000008674 0.000011991 3 6 -0.000003879 0.000009540 -0.000004670 4 1 -0.000003168 -0.000002903 -0.000000748 5 1 -0.000001514 -0.000005913 0.000010370 6 6 0.000008980 0.000000894 -0.000027889 7 1 0.000000498 0.000004381 0.000007447 8 1 -0.000000405 0.000004733 0.000007317 9 1 -0.000004488 0.000004618 -0.000003660 10 1 -0.000000221 -0.000005428 -0.000005151 11 6 -0.000074322 -0.000009760 -0.000000769 12 1 0.000010968 0.000000509 -0.000007447 13 6 -0.000016315 -0.000038884 -0.000010183 14 1 -0.000002467 0.000002344 -0.000002504 15 8 0.000029975 0.000012930 -0.000039201 16 8 0.000031844 0.000019190 -0.000050277 17 6 -0.000040976 -0.000024551 0.000037090 18 1 0.000019232 0.000016811 0.000016149 19 1 0.000013433 -0.000006826 -0.000000468 20 6 -0.000069922 0.000033922 -0.000122789 21 1 0.000026542 0.000005986 0.000086308 22 6 0.000041285 -0.000045759 0.000115444 23 1 -0.000028007 -0.000006186 -0.000080399 ------------------------------------------------------------------- Cartesian Forces: Max 0.000122789 RMS 0.000034425 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000057814 RMS 0.000011976 Search for a local minimum. Step number 17 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 DE= -5.91D-07 DEPred=-1.07D-06 R= 5.51D-01 TightC=F SS= 1.41D+00 RLast= 1.37D-02 DXNew= 4.0363D+00 4.1122D-02 Trust test= 5.51D-01 RLast= 1.37D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 0 0 0 0 1 1 1 0 1 1 1 0 1 0 Eigenvalues --- 0.00539 0.00641 0.00760 0.01061 0.01251 Eigenvalues --- 0.02058 0.02328 0.02960 0.03270 0.03749 Eigenvalues --- 0.04332 0.04557 0.04571 0.04943 0.05064 Eigenvalues --- 0.05221 0.05270 0.05683 0.06569 0.06944 Eigenvalues --- 0.07510 0.07727 0.07807 0.07880 0.08369 Eigenvalues --- 0.08438 0.08888 0.09373 0.09657 0.10612 Eigenvalues --- 0.10900 0.11370 0.12259 0.14574 0.15911 Eigenvalues --- 0.16154 0.19082 0.20021 0.22457 0.25235 Eigenvalues --- 0.25550 0.26853 0.27204 0.27642 0.28628 Eigenvalues --- 0.29747 0.30030 0.31456 0.31462 0.31529 Eigenvalues --- 0.31542 0.31581 0.31585 0.31595 0.31617 Eigenvalues --- 0.34396 0.36528 0.36751 0.37193 0.37230 Eigenvalues --- 0.37761 0.39365 0.41834 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-1.15911686D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.53302 0.46240 0.03921 -0.02786 -0.00677 Iteration 1 RMS(Cart)= 0.00076795 RMS(Int)= 0.00001071 Iteration 2 RMS(Cart)= 0.00000075 RMS(Int)= 0.00001069 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93873 0.00001 0.00005 -0.00001 0.00004 2.93876 R2 2.06779 0.00000 0.00000 0.00001 0.00001 2.06780 R3 2.91755 -0.00004 0.00005 -0.00030 -0.00025 2.91730 R4 2.86534 0.00002 0.00002 0.00003 0.00006 2.86540 R5 2.93874 0.00000 -0.00006 0.00009 0.00003 2.93877 R6 2.06779 0.00001 0.00000 0.00000 0.00001 2.06780 R7 2.91744 -0.00002 0.00008 -0.00026 -0.00018 2.91726 R8 2.86539 0.00001 0.00009 -0.00007 0.00002 2.86541 R9 2.06592 0.00000 0.00001 -0.00003 -0.00002 2.06590 R10 2.06861 0.00000 0.00002 -0.00003 -0.00001 2.06860 R11 2.93550 0.00001 -0.00001 0.00007 0.00005 2.93555 R12 2.06592 0.00000 0.00002 -0.00003 -0.00002 2.06591 R13 2.06863 0.00000 0.00003 -0.00005 -0.00002 2.06861 R14 2.07467 -0.00001 0.00002 -0.00005 -0.00002 2.07465 R15 2.95297 0.00002 -0.00003 0.00028 0.00024 2.95320 R16 2.70310 0.00003 -0.00005 0.00022 0.00017 2.70327 R17 2.07464 0.00000 0.00005 -0.00007 -0.00002 2.07462 R18 2.70318 0.00003 -0.00004 0.00018 0.00013 2.70332 R19 2.66481 0.00000 0.00000 -0.00003 -0.00004 2.66477 R20 2.66486 -0.00001 0.00002 -0.00012 -0.00010 2.66476 R21 2.08942 0.00002 0.00000 0.00006 0.00006 2.08948 R22 2.06597 0.00001 -0.00010 0.00008 -0.00002 2.06595 R23 2.05378 0.00000 0.00004 -0.00006 -0.00002 2.05376 R24 2.53046 0.00005 0.00007 0.00000 0.00008 2.53054 R25 2.05378 0.00000 0.00003 -0.00006 -0.00002 2.05376 A1 1.93440 0.00000 0.00004 -0.00010 -0.00005 1.93434 A2 1.89439 -0.00001 -0.00003 0.00004 0.00001 1.89440 A3 1.88600 -0.00001 0.00005 -0.00012 -0.00007 1.88592 A4 1.92506 0.00000 0.00002 0.00009 0.00011 1.92517 A5 1.96566 0.00000 0.00002 -0.00004 -0.00001 1.96564 A6 1.85526 0.00001 -0.00011 0.00014 0.00003 1.85529 A7 1.93434 0.00000 0.00005 -0.00002 0.00003 1.93437 A8 1.89458 -0.00001 0.00002 -0.00011 -0.00009 1.89449 A9 1.88581 0.00001 -0.00011 0.00008 -0.00003 1.88578 A10 1.92511 0.00001 0.00000 0.00005 0.00005 1.92517 A11 1.96564 0.00000 0.00003 -0.00004 0.00000 1.96563 A12 1.85530 0.00000 0.00001 0.00004 0.00004 1.85534 A13 1.89868 -0.00001 -0.00001 0.00001 0.00000 1.89868 A14 1.89943 -0.00001 0.00003 -0.00016 -0.00012 1.89931 A15 1.91331 0.00002 0.00007 -0.00001 0.00007 1.91338 A16 1.87748 0.00000 0.00003 0.00000 0.00003 1.87751 A17 1.93559 0.00000 -0.00006 0.00005 -0.00002 1.93557 A18 1.93836 0.00000 -0.00006 0.00010 0.00004 1.93840 A19 1.91337 -0.00001 0.00000 -0.00003 -0.00003 1.91335 A20 1.89891 0.00000 0.00012 -0.00020 -0.00008 1.89883 A21 1.89923 -0.00001 -0.00009 0.00007 -0.00002 1.89921 A22 1.93559 0.00000 -0.00002 0.00002 0.00000 1.93558 A23 1.93831 0.00001 -0.00003 0.00009 0.00006 1.93837 A24 1.87745 0.00000 0.00002 0.00004 0.00006 1.87751 A25 1.92401 0.00000 -0.00014 0.00033 0.00019 1.92420 A26 1.91274 0.00002 0.00005 0.00003 0.00008 1.91282 A27 1.95197 0.00000 -0.00004 0.00010 0.00007 1.95204 A28 1.94119 0.00000 -0.00004 0.00000 -0.00003 1.94116 A29 1.91273 0.00000 0.00018 -0.00025 -0.00007 1.91266 A30 1.81920 -0.00001 0.00000 -0.00025 -0.00027 1.81893 A31 1.91278 -0.00001 0.00001 -0.00006 -0.00005 1.91273 A32 1.92405 0.00000 -0.00006 0.00016 0.00010 1.92415 A33 1.95200 0.00000 0.00003 -0.00001 0.00004 1.95204 A34 1.94123 0.00001 0.00007 -0.00016 -0.00009 1.94114 A35 1.81915 0.00000 -0.00019 0.00019 -0.00003 1.81912 A36 1.91264 0.00000 0.00014 -0.00012 0.00002 1.91265 A37 1.84550 0.00000 -0.00047 0.00001 -0.00053 1.84497 A38 1.84554 0.00000 -0.00038 -0.00022 -0.00067 1.84487 A39 1.86606 0.00001 -0.00037 0.00021 -0.00022 1.86584 A40 1.92835 0.00001 0.00017 -0.00017 0.00001 1.92836 A41 1.90793 0.00000 -0.00016 0.00037 0.00023 1.90815 A42 1.92821 0.00002 0.00013 0.00011 0.00025 1.92846 A43 1.90810 -0.00002 0.00004 -0.00028 -0.00022 1.90788 A44 1.92418 -0.00001 0.00018 -0.00023 -0.00005 1.92412 A45 2.12217 0.00001 -0.00003 0.00007 0.00004 2.12222 A46 1.99890 -0.00001 0.00004 -0.00002 0.00002 1.99892 A47 2.16172 0.00000 0.00003 -0.00003 0.00000 2.16172 A48 1.99894 -0.00001 -0.00001 0.00003 0.00001 1.99895 A49 2.12223 0.00001 -0.00003 0.00001 -0.00002 2.12221 A50 2.16173 0.00000 0.00000 -0.00004 -0.00004 2.16168 D1 -1.05049 0.00000 -0.00003 0.00005 0.00002 -1.05047 D2 0.99034 -0.00001 0.00002 -0.00004 -0.00002 0.99033 D3 3.11345 0.00000 0.00001 -0.00001 0.00000 3.11346 D4 1.06612 0.00000 0.00000 0.00012 0.00013 1.06624 D5 3.10695 -0.00001 0.00005 0.00004 0.00009 3.10704 D6 -1.05312 0.00000 0.00004 0.00006 0.00011 -1.05302 D7 3.07114 0.00001 -0.00011 0.00024 0.00013 3.07127 D8 -1.17121 0.00000 -0.00007 0.00016 0.00009 -1.17112 D9 0.95190 0.00001 -0.00007 0.00018 0.00011 0.95200 D10 1.05236 -0.00001 -0.00006 0.00005 -0.00001 1.05235 D11 -3.08862 0.00000 0.00000 -0.00009 -0.00010 -3.08871 D12 -0.95604 0.00000 0.00015 -0.00014 0.00002 -0.95601 D13 -3.10848 -0.00001 -0.00001 0.00001 -0.00001 -3.10849 D14 -0.96628 0.00000 0.00005 -0.00013 -0.00009 -0.96637 D15 1.16630 0.00000 0.00020 -0.00018 0.00003 1.16633 D16 -0.97262 0.00000 -0.00005 0.00010 0.00006 -0.97257 D17 1.16958 0.00000 0.00001 -0.00004 -0.00003 1.16955 D18 -2.98102 0.00000 0.00017 -0.00009 0.00009 -2.98093 D19 -1.00390 0.00000 0.00040 -0.00025 0.00015 -1.00375 D20 2.11258 -0.00002 -0.00149 -0.00032 -0.00181 2.11078 D21 3.13669 0.00001 0.00029 -0.00002 0.00028 3.13697 D22 -0.03001 -0.00001 -0.00159 -0.00009 -0.00167 -0.03169 D23 1.02674 0.00000 0.00033 -0.00020 0.00014 1.02687 D24 -2.13997 -0.00003 -0.00155 -0.00027 -0.00182 -2.14179 D25 -3.11400 -0.00001 -0.00003 0.00015 0.00011 -3.11389 D26 1.04977 0.00000 -0.00008 0.00026 0.00018 1.04995 D27 -0.99103 0.00000 -0.00013 0.00029 0.00016 -0.99087 D28 1.05243 -0.00001 -0.00007 0.00017 0.00009 1.05252 D29 -1.06698 0.00000 -0.00012 0.00028 0.00016 -1.06683 D30 -3.10779 0.00000 -0.00017 0.00031 0.00014 -3.10765 D31 -0.95263 0.00000 -0.00004 0.00014 0.00010 -0.95253 D32 -3.07205 0.00000 -0.00008 0.00025 0.00017 -3.07188 D33 1.17033 0.00000 -0.00013 0.00028 0.00015 1.17049 D34 3.08862 -0.00001 0.00016 -0.00030 -0.00013 3.08848 D35 -1.05247 0.00000 0.00006 -0.00006 0.00001 -1.05246 D36 0.95595 -0.00001 0.00007 -0.00028 -0.00023 0.95573 D37 0.96620 0.00000 0.00009 -0.00024 -0.00014 0.96606 D38 3.10831 0.00000 -0.00001 0.00001 0.00000 3.10831 D39 -1.16646 0.00000 0.00000 -0.00022 -0.00023 -1.16669 D40 -1.16969 0.00000 0.00005 -0.00024 -0.00019 -1.16988 D41 0.97242 0.00000 -0.00005 0.00000 -0.00005 0.97237 D42 2.98084 0.00000 -0.00005 -0.00022 -0.00029 2.98055 D43 -2.10898 -0.00002 -0.00127 -0.00075 -0.00202 -2.11101 D44 1.00374 0.00000 0.00033 -0.00018 0.00015 1.00389 D45 0.03339 -0.00002 -0.00127 -0.00075 -0.00202 0.03138 D46 -3.13707 0.00001 0.00033 -0.00017 0.00016 -3.13691 D47 2.14343 -0.00002 -0.00125 -0.00068 -0.00193 2.14150 D48 -1.02704 0.00001 0.00036 -0.00011 0.00025 -1.02679 D49 0.00053 0.00000 0.00001 -0.00020 -0.00020 0.00034 D50 2.09773 -0.00001 0.00014 -0.00046 -0.00031 2.09742 D51 -2.09880 0.00000 0.00014 -0.00033 -0.00019 -2.09900 D52 -2.09635 0.00000 0.00001 -0.00024 -0.00023 -2.09658 D53 0.00085 -0.00001 0.00015 -0.00049 -0.00034 0.00051 D54 2.08750 0.00000 0.00014 -0.00037 -0.00022 2.08727 D55 2.10011 -0.00001 0.00006 -0.00034 -0.00028 2.09983 D56 -2.08588 -0.00001 0.00020 -0.00059 -0.00040 -2.08627 D57 0.00077 0.00000 0.00019 -0.00047 -0.00028 0.00049 D58 0.00019 0.00000 -0.00005 0.00000 -0.00005 0.00013 D59 -2.13179 0.00000 -0.00003 -0.00005 -0.00008 -2.13187 D60 2.09190 0.00000 -0.00011 0.00006 -0.00004 2.09186 D61 2.13206 0.00000 -0.00021 0.00044 0.00022 2.13228 D62 0.00008 0.00000 -0.00019 0.00039 0.00020 0.00028 D63 -2.05941 0.00000 -0.00028 0.00050 0.00023 -2.05918 D64 -2.09150 -0.00001 -0.00002 0.00000 -0.00003 -2.09153 D65 2.05971 0.00000 0.00000 -0.00005 -0.00006 2.05965 D66 0.00021 0.00000 -0.00009 0.00007 -0.00002 0.00019 D67 -2.43432 -0.00002 -0.00124 -0.00001 -0.00123 -2.43555 D68 1.70976 -0.00001 -0.00115 -0.00032 -0.00147 1.70829 D69 -0.36932 0.00000 -0.00120 -0.00007 -0.00125 -0.37056 D70 2.43401 0.00001 0.00126 -0.00002 0.00122 2.43523 D71 0.36897 0.00001 0.00134 -0.00006 0.00127 0.37024 D72 -1.71007 0.00001 0.00130 0.00009 0.00138 -1.70869 D73 0.62792 0.00002 0.00212 0.00020 0.00231 0.63023 D74 -1.47110 -0.00001 0.00209 0.00003 0.00213 -1.46897 D75 2.69159 0.00000 0.00187 0.00018 0.00204 2.69363 D76 -0.62778 -0.00002 -0.00222 -0.00005 -0.00226 -0.63004 D77 1.47133 0.00000 -0.00217 -0.00006 -0.00224 1.46909 D78 -2.69133 -0.00001 -0.00184 -0.00045 -0.00229 -2.69362 D79 0.00021 0.00001 -0.00046 0.00024 -0.00022 -0.00001 D80 -3.11563 0.00003 0.00148 0.00031 0.00179 -3.11384 D81 3.11219 0.00003 0.00119 0.00083 0.00202 3.11421 D82 -0.00365 0.00006 0.00312 0.00090 0.00402 0.00037 Item Value Threshold Converged? Maximum Force 0.000058 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.004324 0.001800 NO RMS Displacement 0.000768 0.001200 YES Predicted change in Energy=-4.365259D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.886954 2.715204 2.226309 2 6 0 -2.933569 5.092471 2.287409 3 6 0 -1.833778 3.346052 0.805879 4 1 0 -0.791781 3.387177 0.477700 5 1 0 -2.373960 2.695967 0.110273 6 6 0 -2.459803 4.767284 0.842336 7 1 0 -1.732302 5.521984 0.531975 8 1 0 -3.317364 4.836864 0.165560 9 1 0 -3.403875 6.079567 2.329852 10 1 0 -1.476205 1.701028 2.217266 11 6 0 -1.710809 5.040778 3.228336 12 1 0 -2.004537 5.319625 4.248755 13 6 0 -1.081328 3.610863 3.191700 14 1 0 -1.055202 3.162437 4.193442 15 8 0 -0.658052 5.899663 2.780699 16 8 0 0.254611 3.826589 2.727853 17 6 0 0.536956 5.182201 2.994441 18 1 0 0.882519 5.307822 4.037220 19 1 0 1.301178 5.536223 2.297422 20 6 0 -3.864193 3.983158 2.737467 21 1 0 -4.890431 4.185508 3.032474 22 6 0 -3.324756 2.757917 2.705977 23 1 0 -3.863302 1.852247 2.972193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.598180 0.000000 3 C 1.555127 2.540561 0.000000 4 H 2.169928 3.281818 1.093229 0.000000 5 H 2.171440 3.285774 1.094657 1.765238 0.000000 6 C 2.540585 1.555132 1.553427 2.195439 2.198554 7 H 3.282180 2.170039 2.195450 2.333437 2.928469 8 H 3.285453 2.171377 2.198535 2.928753 2.340193 9 H 3.691979 1.094233 3.501400 4.183595 4.175643 10 H 1.094234 3.691980 2.196810 2.517463 2.497056 11 C 2.538382 1.543748 2.958972 3.338414 3.957300 12 H 3.299564 2.182103 3.972095 4.407492 4.913968 13 C 1.543768 2.538445 2.515641 2.738552 3.464553 14 H 2.182073 3.299433 3.480730 3.731841 4.316131 15 O 3.458082 2.464320 3.435575 3.410905 4.509898 16 O 2.464351 3.458459 2.878588 2.520160 3.878069 17 C 3.542802 3.542949 3.712361 3.364764 4.793038 18 H 4.203695 4.203659 4.654930 4.377481 5.731261 19 H 4.257628 4.257946 4.104814 3.508599 5.133938 20 C 2.403844 1.516308 2.873939 3.860241 3.283261 21 H 3.439850 2.281888 3.873699 4.895216 4.134080 22 C 1.516304 2.403824 2.485819 3.431785 2.765055 23 H 2.281882 3.439823 3.323152 4.244142 3.334754 6 7 8 9 10 6 C 0.000000 7 H 1.093231 0.000000 8 H 1.094659 1.765240 0.000000 9 H 2.196830 2.517422 2.497189 0.000000 10 H 3.501403 4.183957 4.175264 4.785414 0.000000 11 C 2.515708 2.739048 3.464563 2.180098 3.497317 12 H 3.480809 3.732226 4.316138 2.493561 4.183339 13 C 2.959226 3.339205 3.957330 3.497357 2.180119 14 H 3.972197 4.408205 4.913748 4.183167 2.493638 15 O 2.878513 2.520597 3.878200 2.788399 4.314553 16 O 3.436295 3.412341 4.510544 4.314955 2.788266 17 C 3.712718 3.365817 4.793497 4.095985 4.095776 18 H 4.655167 4.378344 5.731542 4.678020 4.678116 19 H 4.105304 3.509845 5.134674 4.736433 4.735926 20 C 2.485697 3.431784 2.764515 2.184714 3.343832 21 H 3.323120 4.244107 3.334367 2.508184 4.300482 22 C 2.873823 3.860345 3.282651 3.343814 2.184718 23 H 3.873440 4.895181 4.133180 4.300454 2.508189 11 12 13 14 15 11 C 0.000000 12 H 1.097855 0.000000 13 C 1.562769 2.211232 0.000000 14 H 2.211202 2.357490 1.097841 0.000000 15 O 1.430510 2.074766 2.363618 3.105798 0.000000 16 O 2.363813 3.105809 1.430533 2.074767 2.265697 17 C 2.264322 2.837495 2.264256 2.837608 1.410136 18 H 2.729644 2.894820 2.729701 2.895142 2.074243 19 H 3.191259 3.844785 3.191094 3.844773 2.050422 20 C 2.448791 2.743802 2.844165 3.268620 3.735532 21 H 3.298461 3.330757 3.855495 4.135638 4.573265 22 C 2.844141 3.268866 2.448757 2.743549 4.121584 23 H 3.855588 4.136099 3.298529 3.330686 5.166417 16 17 18 19 20 16 O 0.000000 17 C 1.410132 0.000000 18 H 2.074310 1.105704 0.000000 19 H 2.050225 1.093253 1.803979 0.000000 20 C 4.121790 4.568791 5.096604 5.411720 0.000000 21 H 5.166534 5.518276 5.966243 6.379715 1.086802 22 C 3.735559 4.568718 5.096605 5.411577 1.339104 23 H 4.573284 5.518275 5.966414 6.379565 2.143800 21 22 23 21 H 0.000000 22 C 2.143818 0.000000 23 H 2.550046 1.086803 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.813466 -1.299139 -0.049740 2 6 0 0.813801 1.299041 -0.050227 3 6 0 0.856997 -0.776483 1.414281 4 1 0 -0.010737 -1.166104 1.953152 5 1 0 1.753792 -1.170077 1.903280 6 6 0 0.857494 0.776944 1.413993 7 1 0 -0.009716 1.167333 1.953156 8 1 0 1.754792 1.170116 1.902410 9 1 0 0.841776 2.392650 -0.074398 10 1 0 0.841192 -2.392764 -0.073456 11 6 0 -0.478309 0.781351 -0.717766 12 1 0 -0.564577 1.178627 -1.737577 13 6 0 -0.478491 -0.781417 -0.717595 14 1 0 -0.564566 -1.178863 -1.737342 15 8 0 -1.643467 1.132896 0.034021 16 8 0 -1.643837 -1.132801 0.034017 17 6 0 -2.482230 0.000182 -0.009790 18 1 0 -3.084634 0.000346 -0.936985 19 1 0 -3.136255 0.000111 0.866255 20 6 0 1.966244 0.669220 -0.808113 21 1 0 2.733666 1.274511 -1.283326 22 6 0 1.966059 -0.669884 -0.807860 23 1 0 2.733509 -1.275535 -1.282567 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0484836 1.1562714 1.0539572 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 675.4380010897 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= 6.90D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 2\exo_Initial product_631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000037 -0.000056 0.000010 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.588074375 A.U. after 7 cycles NFock= 7 Conv=0.60D-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 0.000010019 0.000006998 0.000012322 2 6 0.000007634 0.000000559 0.000007286 3 6 -0.000004566 0.000014117 -0.000009125 4 1 0.000001226 0.000000075 -0.000005378 5 1 -0.000004628 -0.000000784 0.000000532 6 6 0.000007796 -0.000012187 -0.000009498 7 1 0.000001596 0.000001114 0.000000984 8 1 -0.000001790 -0.000000648 -0.000000807 9 1 -0.000002500 0.000002779 -0.000004156 10 1 -0.000000376 -0.000003201 -0.000002259 11 6 0.000007276 -0.000016791 -0.000013581 12 1 -0.000001565 -0.000000791 -0.000001864 13 6 -0.000034581 -0.000035397 -0.000011129 14 1 0.000003018 -0.000002991 0.000004590 15 8 0.000013985 0.000025109 0.000018473 16 8 -0.000027726 0.000004630 0.000047969 17 6 0.000032476 0.000009768 -0.000048244 18 1 0.000007338 -0.000003823 0.000008131 19 1 -0.000002135 0.000021956 -0.000004072 20 6 0.000006296 0.000007345 0.000022682 21 1 -0.000009189 -0.000003537 -0.000007780 22 6 -0.000007084 -0.000010856 -0.000014072 23 1 -0.000002520 -0.000003443 0.000008996 ------------------------------------------------------------------- Cartesian Forces: Max 0.000048244 RMS 0.000014176 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000034835 RMS 0.000007263 Search for a local minimum. Step number 18 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 DE= -2.78D-07 DEPred=-4.37D-07 R= 6.38D-01 Trust test= 6.38D-01 RLast= 9.35D-03 DXMaxT set to 2.40D+00 ITU= 0 1 1 1 0 0 0 0 1 1 1 0 1 1 1 0 1 0 Eigenvalues --- 0.00542 0.00710 0.00757 0.01071 0.01366 Eigenvalues --- 0.02058 0.02263 0.02961 0.03266 0.03748 Eigenvalues --- 0.04343 0.04562 0.04567 0.04869 0.05068 Eigenvalues --- 0.05217 0.05274 0.05656 0.06606 0.06950 Eigenvalues --- 0.07457 0.07716 0.07798 0.07873 0.08355 Eigenvalues --- 0.08547 0.08835 0.09410 0.09721 0.10684 Eigenvalues --- 0.10958 0.11350 0.12258 0.14515 0.15944 Eigenvalues --- 0.16295 0.19140 0.20455 0.22339 0.25258 Eigenvalues --- 0.25302 0.26725 0.27145 0.27633 0.28622 Eigenvalues --- 0.29833 0.30095 0.31456 0.31459 0.31529 Eigenvalues --- 0.31539 0.31581 0.31585 0.31596 0.31644 Eigenvalues --- 0.34332 0.36528 0.36743 0.37183 0.37230 Eigenvalues --- 0.37963 0.39248 0.41739 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-2.51616992D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.75275 0.17743 0.10990 -0.03200 -0.00808 Iteration 1 RMS(Cart)= 0.00026556 RMS(Int)= 0.00000344 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000344 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93876 0.00002 0.00000 0.00003 0.00003 2.93880 R2 2.06780 0.00000 0.00000 0.00001 0.00001 2.06781 R3 2.91730 0.00000 0.00006 -0.00005 0.00001 2.91731 R4 2.86540 0.00000 -0.00003 0.00005 0.00002 2.86542 R5 2.93877 0.00001 -0.00001 0.00003 0.00002 2.93879 R6 2.06780 0.00000 0.00000 0.00001 0.00001 2.06782 R7 2.91726 0.00000 0.00004 -0.00003 0.00001 2.91727 R8 2.86541 0.00001 -0.00001 0.00004 0.00004 2.86544 R9 2.06590 0.00000 0.00001 0.00000 0.00001 2.06592 R10 2.06860 0.00000 0.00001 0.00000 0.00001 2.06861 R11 2.93555 -0.00001 -0.00002 0.00000 -0.00002 2.93553 R12 2.06591 0.00000 0.00001 0.00000 0.00001 2.06592 R13 2.06861 0.00000 0.00001 0.00000 0.00000 2.06861 R14 2.07465 0.00000 0.00001 -0.00001 -0.00001 2.07464 R15 2.95320 0.00000 -0.00007 0.00001 -0.00006 2.95314 R16 2.70327 0.00003 -0.00003 0.00006 0.00003 2.70330 R17 2.07462 0.00001 0.00001 0.00000 0.00002 2.07463 R18 2.70332 0.00000 -0.00004 0.00003 -0.00001 2.70331 R19 2.66477 0.00000 0.00000 0.00000 0.00000 2.66477 R20 2.66476 0.00002 0.00003 0.00001 0.00004 2.66480 R21 2.08948 0.00001 -0.00003 0.00005 0.00002 2.08950 R22 2.06595 0.00001 0.00000 0.00002 0.00002 2.06597 R23 2.05376 0.00001 0.00001 0.00001 0.00002 2.05378 R24 2.53054 0.00001 -0.00003 0.00009 0.00006 2.53060 R25 2.05376 0.00001 0.00001 0.00001 0.00002 2.05378 A1 1.93434 0.00000 0.00000 -0.00001 -0.00001 1.93433 A2 1.89440 0.00000 0.00002 0.00003 0.00004 1.89444 A3 1.88592 0.00000 0.00001 -0.00006 -0.00004 1.88588 A4 1.92517 0.00000 -0.00001 0.00002 0.00001 1.92518 A5 1.96564 0.00000 0.00000 0.00000 0.00000 1.96564 A6 1.85529 0.00000 -0.00002 0.00002 0.00000 1.85530 A7 1.93437 0.00000 -0.00002 -0.00002 -0.00003 1.93433 A8 1.89449 0.00000 0.00004 -0.00004 0.00001 1.89449 A9 1.88578 0.00000 0.00000 0.00000 0.00000 1.88579 A10 1.92517 0.00000 -0.00002 0.00003 0.00001 1.92518 A11 1.96563 0.00000 0.00001 0.00000 0.00001 1.96564 A12 1.85534 0.00000 -0.00002 0.00002 0.00000 1.85535 A13 1.89868 0.00000 0.00001 0.00002 0.00003 1.89872 A14 1.89931 0.00000 0.00004 -0.00007 -0.00003 1.89928 A15 1.91338 0.00000 -0.00001 0.00001 -0.00001 1.91337 A16 1.87751 0.00000 -0.00001 0.00000 0.00000 1.87751 A17 1.93557 0.00000 0.00000 0.00003 0.00002 1.93559 A18 1.93840 0.00000 -0.00003 0.00001 -0.00002 1.93838 A19 1.91335 0.00000 -0.00001 0.00001 0.00001 1.91335 A20 1.89883 0.00000 0.00003 -0.00003 0.00000 1.89882 A21 1.89921 0.00000 0.00002 -0.00004 -0.00003 1.89919 A22 1.93558 0.00000 0.00000 0.00002 0.00002 1.93561 A23 1.93837 0.00000 -0.00003 0.00002 0.00000 1.93837 A24 1.87751 0.00000 -0.00001 0.00001 0.00000 1.87751 A25 1.92420 0.00000 -0.00005 -0.00002 -0.00007 1.92413 A26 1.91282 -0.00001 -0.00002 0.00000 -0.00002 1.91280 A27 1.95204 0.00000 -0.00004 0.00002 -0.00002 1.95203 A28 1.94116 0.00000 -0.00001 0.00000 -0.00001 1.94115 A29 1.91266 0.00000 0.00002 -0.00001 0.00000 1.91267 A30 1.81893 0.00001 0.00012 0.00001 0.00012 1.81905 A31 1.91273 0.00001 0.00001 0.00003 0.00003 1.91277 A32 1.92415 0.00000 0.00000 -0.00002 -0.00002 1.92413 A33 1.95204 0.00001 -0.00001 0.00002 0.00002 1.95206 A34 1.94114 0.00000 0.00003 0.00001 0.00003 1.94117 A35 1.81912 -0.00002 -0.00002 -0.00004 -0.00006 1.81906 A36 1.91265 0.00000 -0.00001 0.00001 -0.00001 1.91265 A37 1.84497 0.00001 0.00020 0.00002 0.00020 1.84517 A38 1.84487 0.00003 0.00028 0.00007 0.00033 1.84520 A39 1.86584 -0.00002 0.00010 -0.00003 0.00005 1.86589 A40 1.92836 0.00000 -0.00001 0.00002 0.00002 1.92838 A41 1.90815 -0.00001 -0.00013 0.00001 -0.00012 1.90803 A42 1.92846 -0.00001 -0.00012 0.00007 -0.00004 1.92842 A43 1.90788 0.00003 0.00013 -0.00001 0.00012 1.90800 A44 1.92412 0.00000 0.00004 -0.00005 -0.00001 1.92411 A45 2.12222 0.00000 0.00001 0.00002 0.00003 2.12224 A46 1.99892 0.00000 0.00000 0.00000 0.00000 1.99892 A47 2.16172 0.00000 -0.00002 -0.00001 -0.00003 2.16168 A48 1.99895 -0.00001 -0.00001 -0.00002 -0.00003 1.99892 A49 2.12221 0.00000 0.00003 0.00002 0.00004 2.12225 A50 2.16168 0.00000 -0.00001 0.00001 -0.00001 2.16168 D1 -1.05047 0.00000 -0.00002 0.00013 0.00011 -1.05035 D2 0.99033 0.00000 0.00001 0.00010 0.00011 0.99044 D3 3.11346 0.00000 -0.00001 0.00008 0.00007 3.11353 D4 1.06624 0.00000 -0.00002 0.00016 0.00014 1.06639 D5 3.10704 0.00000 0.00000 0.00014 0.00014 3.10718 D6 -1.05302 0.00000 -0.00002 0.00012 0.00010 -1.05292 D7 3.07127 0.00000 -0.00002 0.00017 0.00015 3.07141 D8 -1.17112 0.00000 0.00000 0.00015 0.00015 -1.17098 D9 0.95200 0.00000 -0.00002 0.00013 0.00010 0.95211 D10 1.05235 -0.00001 -0.00002 -0.00005 -0.00007 1.05229 D11 -3.08871 0.00000 0.00002 -0.00004 -0.00002 -3.08873 D12 -0.95601 0.00001 0.00000 -0.00003 -0.00002 -0.95604 D13 -3.10849 -0.00001 -0.00002 -0.00003 -0.00005 -3.10854 D14 -0.96637 0.00000 0.00002 -0.00002 0.00000 -0.96637 D15 1.16633 0.00001 0.00000 -0.00001 -0.00001 1.16632 D16 -0.97257 -0.00001 -0.00004 -0.00001 -0.00004 -0.97261 D17 1.16955 0.00000 0.00000 0.00000 0.00001 1.16956 D18 -2.98093 0.00001 -0.00002 0.00001 0.00000 -2.98093 D19 -1.00375 0.00000 -0.00004 -0.00005 -0.00009 -1.00384 D20 2.11078 0.00000 0.00009 -0.00002 0.00008 2.11085 D21 3.13697 0.00000 -0.00004 0.00000 -0.00004 3.13693 D22 -0.03169 0.00000 0.00009 0.00004 0.00012 -0.03157 D23 1.02687 0.00000 -0.00002 -0.00004 -0.00005 1.02682 D24 -2.14179 0.00000 0.00011 0.00000 0.00011 -2.14168 D25 -3.11389 0.00000 -0.00003 0.00008 0.00004 -3.11384 D26 1.04995 0.00000 -0.00004 0.00006 0.00002 1.04996 D27 -0.99087 0.00000 -0.00006 0.00009 0.00003 -0.99085 D28 1.05252 0.00000 -0.00003 0.00008 0.00005 1.05257 D29 -1.06683 0.00000 -0.00004 0.00006 0.00002 -1.06681 D30 -3.10765 0.00000 -0.00006 0.00009 0.00003 -3.10762 D31 -0.95253 0.00000 -0.00003 0.00007 0.00004 -0.95249 D32 -3.07188 0.00000 -0.00005 0.00005 0.00001 -3.07187 D33 1.17049 0.00000 -0.00006 0.00008 0.00002 1.17050 D34 3.08848 0.00000 0.00005 -0.00001 0.00005 3.08853 D35 -1.05246 0.00000 -0.00001 -0.00001 -0.00002 -1.05248 D36 0.95573 0.00001 0.00010 0.00001 0.00010 0.95583 D37 0.96606 0.00000 0.00005 0.00002 0.00008 0.96614 D38 3.10831 0.00000 -0.00001 0.00001 0.00001 3.10831 D39 -1.16669 0.00001 0.00010 0.00004 0.00013 -1.16656 D40 -1.16988 0.00000 0.00007 -0.00001 0.00006 -1.16982 D41 0.97237 0.00000 0.00000 -0.00002 -0.00001 0.97235 D42 2.98055 0.00001 0.00011 0.00001 0.00011 2.98066 D43 -2.11101 0.00001 0.00028 0.00001 0.00028 -2.11072 D44 1.00389 0.00000 -0.00002 -0.00002 -0.00004 1.00386 D45 0.03138 0.00000 0.00026 -0.00001 0.00025 0.03163 D46 -3.13691 0.00000 -0.00004 -0.00003 -0.00007 -3.13698 D47 2.14150 0.00000 0.00023 0.00004 0.00027 2.14177 D48 -1.02679 0.00000 -0.00006 0.00002 -0.00005 -1.02683 D49 0.00034 0.00000 0.00005 -0.00012 -0.00007 0.00027 D50 2.09742 0.00000 0.00008 -0.00014 -0.00005 2.09737 D51 -2.09900 0.00000 0.00005 -0.00009 -0.00004 -2.09904 D52 -2.09658 0.00000 0.00005 -0.00017 -0.00012 -2.09670 D53 0.00051 0.00000 0.00008 -0.00019 -0.00011 0.00040 D54 2.08727 0.00000 0.00005 -0.00014 -0.00009 2.08718 D55 2.09983 0.00000 0.00008 -0.00020 -0.00012 2.09971 D56 -2.08627 0.00000 0.00011 -0.00021 -0.00010 -2.08638 D57 0.00049 0.00000 0.00008 -0.00017 -0.00009 0.00041 D58 0.00013 0.00000 0.00002 0.00002 0.00004 0.00018 D59 -2.13187 0.00000 0.00000 0.00002 0.00003 -2.13185 D60 2.09186 0.00001 0.00001 0.00004 0.00005 2.09191 D61 2.13228 0.00000 -0.00006 -0.00001 -0.00007 2.13222 D62 0.00028 0.00000 -0.00008 0.00000 -0.00008 0.00020 D63 -2.05918 0.00000 -0.00007 0.00001 -0.00006 -2.05924 D64 -2.09153 0.00000 0.00002 -0.00002 0.00000 -2.09153 D65 2.05965 0.00000 0.00000 -0.00001 -0.00001 2.05964 D66 0.00019 0.00000 0.00001 0.00000 0.00001 0.00020 D67 -2.43555 0.00000 0.00042 -0.00001 0.00042 -2.43513 D68 1.70829 0.00001 0.00050 0.00001 0.00052 1.70881 D69 -0.37056 0.00000 0.00044 0.00001 0.00046 -0.37011 D70 2.43523 -0.00001 -0.00045 0.00001 -0.00045 2.43478 D71 0.37024 -0.00001 -0.00045 -0.00001 -0.00047 0.36977 D72 -1.70869 0.00000 -0.00047 0.00000 -0.00047 -1.70916 D73 0.63023 -0.00002 -0.00083 -0.00005 -0.00088 0.62935 D74 -1.46897 0.00000 -0.00074 -0.00013 -0.00086 -1.46983 D75 2.69363 0.00000 -0.00069 -0.00008 -0.00078 2.69285 D76 -0.63004 0.00002 0.00080 0.00003 0.00083 -0.62921 D77 1.46909 0.00000 0.00078 0.00008 0.00086 1.46995 D78 -2.69362 0.00002 0.00083 0.00005 0.00089 -2.69274 D79 -0.00001 0.00000 0.00005 0.00002 0.00006 0.00006 D80 -3.11384 0.00000 -0.00008 -0.00002 -0.00010 -3.11394 D81 3.11421 0.00000 -0.00025 -0.00001 -0.00026 3.11394 D82 0.00037 -0.00001 -0.00039 -0.00005 -0.00043 -0.00006 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001578 0.001800 YES RMS Displacement 0.000266 0.001200 YES Predicted change in Energy=-6.175610D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.5551 -DE/DX = 0.0 ! ! R2 R(1,10) 1.0942 -DE/DX = 0.0 ! ! R3 R(1,13) 1.5438 -DE/DX = 0.0 ! ! R4 R(1,22) 1.5163 -DE/DX = 0.0 ! ! R5 R(2,6) 1.5551 -DE/DX = 0.0 ! ! R6 R(2,9) 1.0942 -DE/DX = 0.0 ! ! R7 R(2,11) 1.5437 -DE/DX = 0.0 ! ! R8 R(2,20) 1.5163 -DE/DX = 0.0 ! ! R9 R(3,4) 1.0932 -DE/DX = 0.0 ! ! R10 R(3,5) 1.0947 -DE/DX = 0.0 ! ! R11 R(3,6) 1.5534 -DE/DX = 0.0 ! ! R12 R(6,7) 1.0932 -DE/DX = 0.0 ! ! R13 R(6,8) 1.0947 -DE/DX = 0.0 ! ! R14 R(11,12) 1.0979 -DE/DX = 0.0 ! ! R15 R(11,13) 1.5628 -DE/DX = 0.0 ! ! R16 R(11,15) 1.4305 -DE/DX = 0.0 ! ! R17 R(13,14) 1.0978 -DE/DX = 0.0 ! ! R18 R(13,16) 1.4305 -DE/DX = 0.0 ! ! R19 R(15,17) 1.4101 -DE/DX = 0.0 ! ! R20 R(16,17) 1.4101 -DE/DX = 0.0 ! ! R21 R(17,18) 1.1057 -DE/DX = 0.0 ! ! R22 R(17,19) 1.0933 -DE/DX = 0.0 ! ! R23 R(20,21) 1.0868 -DE/DX = 0.0 ! ! R24 R(20,22) 1.3391 -DE/DX = 0.0 ! ! R25 R(22,23) 1.0868 -DE/DX = 0.0 ! ! A1 A(3,1,10) 110.8298 -DE/DX = 0.0 ! ! A2 A(3,1,13) 108.5411 -DE/DX = 0.0 ! ! A3 A(3,1,22) 108.0555 -DE/DX = 0.0 ! ! A4 A(10,1,13) 110.3042 -DE/DX = 0.0 ! ! A5 A(10,1,22) 112.623 -DE/DX = 0.0 ! ! A6 A(13,1,22) 106.3004 -DE/DX = 0.0 ! ! A7 A(6,2,9) 110.831 -DE/DX = 0.0 ! ! A8 A(6,2,11) 108.5461 -DE/DX = 0.0 ! ! A9 A(6,2,20) 108.0473 -DE/DX = 0.0 ! ! A10 A(9,2,11) 110.304 -DE/DX = 0.0 ! ! A11 A(9,2,20) 112.6224 -DE/DX = 0.0 ! ! A12 A(11,2,20) 106.3033 -DE/DX = 0.0 ! ! A13 A(1,3,4) 108.7865 -DE/DX = 0.0 ! ! A14 A(1,3,5) 108.8222 -DE/DX = 0.0 ! ! A15 A(1,3,6) 109.6285 -DE/DX = 0.0 ! ! A16 A(4,3,5) 107.5734 -DE/DX = 0.0 ! ! A17 A(4,3,6) 110.9001 -DE/DX = 0.0 ! ! A18 A(5,3,6) 111.0621 -DE/DX = 0.0 ! ! A19 A(2,6,3) 109.6267 -DE/DX = 0.0 ! ! A20 A(2,6,7) 108.7947 -DE/DX = 0.0 ! ! A21 A(2,6,8) 108.8169 -DE/DX = 0.0 ! ! A22 A(3,6,7) 110.9008 -DE/DX = 0.0 ! ! A23 A(3,6,8) 111.0604 -DE/DX = 0.0 ! ! A24 A(7,6,8) 107.5733 -DE/DX = 0.0 ! ! A25 A(2,11,12) 110.2486 -DE/DX = 0.0 ! ! A26 A(2,11,13) 109.5966 -DE/DX = 0.0 ! ! A27 A(2,11,15) 111.8438 -DE/DX = 0.0 ! ! A28 A(12,11,13) 111.2205 -DE/DX = 0.0 ! ! A29 A(12,11,15) 109.5876 -DE/DX = 0.0 ! ! A30 A(13,11,15) 104.217 -DE/DX = 0.0 ! ! A31 A(1,13,11) 109.5915 -DE/DX = 0.0 ! ! A32 A(1,13,14) 110.2457 -DE/DX = 0.0 ! ! A33 A(1,13,16) 111.8435 -DE/DX = 0.0 ! ! A34 A(11,13,14) 111.2189 -DE/DX = 0.0 ! ! A35 A(11,13,16) 104.2281 -DE/DX = 0.0 ! ! A36 A(14,13,16) 109.587 -DE/DX = 0.0 ! ! A37 A(11,15,17) 105.7088 -DE/DX = 0.0 ! ! A38 A(13,16,17) 105.7034 -DE/DX = 0.0 ! ! A39 A(15,17,16) 106.9048 -DE/DX = 0.0 ! ! A40 A(15,17,18) 110.487 -DE/DX = 0.0 ! ! A41 A(15,17,19) 109.3291 -DE/DX = 0.0 ! ! A42 A(16,17,18) 110.4927 -DE/DX = 0.0 ! ! A43 A(16,17,19) 109.3135 -DE/DX = 0.0 ! ! A44 A(18,17,19) 110.2442 -DE/DX = 0.0 ! ! A45 A(2,20,21) 121.594 -DE/DX = 0.0 ! ! A46 A(2,20,22) 114.5297 -DE/DX = 0.0 ! ! A47 A(21,20,22) 123.8573 -DE/DX = 0.0 ! ! A48 A(1,22,20) 114.5314 -DE/DX = 0.0 ! ! A49 A(1,22,23) 121.5936 -DE/DX = 0.0 ! ! A50 A(20,22,23) 123.8554 -DE/DX = 0.0 ! ! D1 D(10,1,3,4) -60.1873 -DE/DX = 0.0 ! ! D2 D(10,1,3,5) 56.7417 -DE/DX = 0.0 ! ! D3 D(10,1,3,6) 178.3879 -DE/DX = 0.0 ! ! D4 D(13,1,3,4) 61.0913 -DE/DX = 0.0 ! ! D5 D(13,1,3,5) 178.0202 -DE/DX = 0.0 ! ! D6 D(13,1,3,6) -60.3335 -DE/DX = 0.0 ! ! D7 D(22,1,3,4) 175.9705 -DE/DX = 0.0 ! ! D8 D(22,1,3,5) -67.1005 -DE/DX = 0.0 ! ! D9 D(22,1,3,6) 54.5457 -DE/DX = 0.0 ! ! D10 D(3,1,13,11) 60.2954 -DE/DX = 0.0 ! ! D11 D(3,1,13,14) -176.9702 -DE/DX = 0.0 ! ! D12 D(3,1,13,16) -54.7754 -DE/DX = 0.0 ! ! D13 D(10,1,13,11) -178.1035 -DE/DX = 0.0 ! ! D14 D(10,1,13,14) -55.3691 -DE/DX = 0.0 ! ! D15 D(10,1,13,16) 66.8258 -DE/DX = 0.0 ! ! D16 D(22,1,13,11) -55.724 -DE/DX = 0.0 ! ! D17 D(22,1,13,14) 67.0104 -DE/DX = 0.0 ! ! D18 D(22,1,13,16) -170.7947 -DE/DX = 0.0 ! ! D19 D(3,1,22,20) -57.5106 -DE/DX = 0.0 ! ! D20 D(3,1,22,23) 120.9387 -DE/DX = 0.0 ! ! D21 D(10,1,22,20) 179.7351 -DE/DX = 0.0 ! ! D22 D(10,1,22,23) -1.8156 -DE/DX = 0.0 ! ! D23 D(13,1,22,20) 58.8354 -DE/DX = 0.0 ! ! D24 D(13,1,22,23) -122.7153 -DE/DX = 0.0 ! ! D25 D(9,2,6,3) -178.4126 -DE/DX = 0.0 ! ! D26 D(9,2,6,7) 60.1576 -DE/DX = 0.0 ! ! D27 D(9,2,6,8) -56.7728 -DE/DX = 0.0 ! ! D28 D(11,2,6,3) 60.3051 -DE/DX = 0.0 ! ! D29 D(11,2,6,7) -61.1247 -DE/DX = 0.0 ! ! D30 D(11,2,6,8) -178.0551 -DE/DX = 0.0 ! ! D31 D(20,2,6,3) -54.5759 -DE/DX = 0.0 ! ! D32 D(20,2,6,7) -176.0057 -DE/DX = 0.0 ! ! D33 D(20,2,6,8) 67.0639 -DE/DX = 0.0 ! ! D34 D(6,2,11,12) 176.957 -DE/DX = 0.0 ! ! D35 D(6,2,11,13) -60.3013 -DE/DX = 0.0 ! ! D36 D(6,2,11,15) 54.7591 -DE/DX = 0.0 ! ! D37 D(9,2,11,12) 55.3513 -DE/DX = 0.0 ! ! D38 D(9,2,11,13) 178.093 -DE/DX = 0.0 ! ! D39 D(9,2,11,15) -66.8466 -DE/DX = 0.0 ! ! D40 D(20,2,11,12) -67.0292 -DE/DX = 0.0 ! ! D41 D(20,2,11,13) 55.7125 -DE/DX = 0.0 ! ! D42 D(20,2,11,15) 170.7729 -DE/DX = 0.0 ! ! D43 D(6,2,20,21) -120.9519 -DE/DX = 0.0 ! ! D44 D(6,2,20,22) 57.5188 -DE/DX = 0.0 ! ! D45 D(9,2,20,21) 1.7978 -DE/DX = 0.0 ! ! D46 D(9,2,20,22) -179.7315 -DE/DX = 0.0 ! ! D47 D(11,2,20,21) 122.6989 -DE/DX = 0.0 ! ! D48 D(11,2,20,22) -58.8305 -DE/DX = 0.0 ! ! D49 D(1,3,6,2) 0.0194 -DE/DX = 0.0 ! ! D50 D(1,3,6,7) 120.1734 -DE/DX = 0.0 ! ! D51 D(1,3,6,8) -120.2637 -DE/DX = 0.0 ! ! D52 D(4,3,6,2) -120.125 -DE/DX = 0.0 ! ! D53 D(4,3,6,7) 0.0289 -DE/DX = 0.0 ! ! D54 D(4,3,6,8) 119.5919 -DE/DX = 0.0 ! ! D55 D(5,3,6,2) 120.3114 -DE/DX = 0.0 ! ! D56 D(5,3,6,7) -119.5347 -DE/DX = 0.0 ! ! D57 D(5,3,6,8) 0.0283 -DE/DX = 0.0 ! ! D58 D(2,11,13,1) 0.0077 -DE/DX = 0.0 ! ! D59 D(2,11,13,14) -122.1472 -DE/DX = 0.0 ! ! D60 D(2,11,13,16) 119.8545 -DE/DX = 0.0 ! ! D61 D(12,11,13,1) 122.1709 -DE/DX = 0.0 ! ! D62 D(12,11,13,14) 0.016 -DE/DX = 0.0 ! ! D63 D(12,11,13,16) -117.9823 -DE/DX = 0.0 ! ! D64 D(15,11,13,1) -119.8357 -DE/DX = 0.0 ! ! D65 D(15,11,13,14) 118.0094 -DE/DX = 0.0 ! ! D66 D(15,11,13,16) 0.0111 -DE/DX = 0.0 ! ! D67 D(2,11,15,17) -139.5466 -DE/DX = 0.0 ! ! D68 D(12,11,15,17) 97.8779 -DE/DX = 0.0 ! ! D69 D(13,11,15,17) -21.2318 -DE/DX = 0.0 ! ! D70 D(1,13,16,17) 139.5283 -DE/DX = 0.0 ! ! D71 D(11,13,16,17) 21.2131 -DE/DX = 0.0 ! ! D72 D(14,13,16,17) -97.9006 -DE/DX = 0.0 ! ! D73 D(11,15,17,16) 36.1093 -DE/DX = 0.0 ! ! D74 D(11,15,17,18) -84.166 -DE/DX = 0.0 ! ! D75 D(11,15,17,19) 154.3336 -DE/DX = 0.0 ! ! D76 D(13,16,17,15) -36.0988 -DE/DX = 0.0 ! ! D77 D(13,16,17,18) 84.1728 -DE/DX = 0.0 ! ! D78 D(13,16,17,19) -154.3333 -DE/DX = 0.0 ! ! D79 D(2,20,22,1) -0.0004 -DE/DX = 0.0 ! ! D80 D(2,20,22,23) -178.4098 -DE/DX = 0.0 ! ! D81 D(21,20,22,1) 178.4309 -DE/DX = 0.0 ! ! D82 D(21,20,22,23) 0.0215 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.886954 2.715204 2.226309 2 6 0 -2.933569 5.092471 2.287409 3 6 0 -1.833778 3.346052 0.805879 4 1 0 -0.791781 3.387177 0.477700 5 1 0 -2.373960 2.695967 0.110273 6 6 0 -2.459803 4.767284 0.842336 7 1 0 -1.732302 5.521984 0.531975 8 1 0 -3.317364 4.836864 0.165560 9 1 0 -3.403875 6.079567 2.329852 10 1 0 -1.476205 1.701028 2.217266 11 6 0 -1.710809 5.040778 3.228336 12 1 0 -2.004537 5.319625 4.248755 13 6 0 -1.081328 3.610863 3.191700 14 1 0 -1.055202 3.162437 4.193442 15 8 0 -0.658052 5.899663 2.780699 16 8 0 0.254611 3.826589 2.727853 17 6 0 0.536956 5.182201 2.994441 18 1 0 0.882519 5.307822 4.037220 19 1 0 1.301178 5.536223 2.297422 20 6 0 -3.864193 3.983158 2.737467 21 1 0 -4.890431 4.185508 3.032474 22 6 0 -3.324756 2.757917 2.705977 23 1 0 -3.863302 1.852247 2.972193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.598180 0.000000 3 C 1.555127 2.540561 0.000000 4 H 2.169928 3.281818 1.093229 0.000000 5 H 2.171440 3.285774 1.094657 1.765238 0.000000 6 C 2.540585 1.555132 1.553427 2.195439 2.198554 7 H 3.282180 2.170039 2.195450 2.333437 2.928469 8 H 3.285453 2.171377 2.198535 2.928753 2.340193 9 H 3.691979 1.094233 3.501400 4.183595 4.175643 10 H 1.094234 3.691980 2.196810 2.517463 2.497056 11 C 2.538382 1.543748 2.958972 3.338414 3.957300 12 H 3.299564 2.182103 3.972095 4.407492 4.913968 13 C 1.543768 2.538445 2.515641 2.738552 3.464553 14 H 2.182073 3.299433 3.480730 3.731841 4.316131 15 O 3.458082 2.464320 3.435575 3.410905 4.509898 16 O 2.464351 3.458459 2.878588 2.520160 3.878069 17 C 3.542802 3.542949 3.712361 3.364764 4.793038 18 H 4.203695 4.203659 4.654930 4.377481 5.731261 19 H 4.257628 4.257946 4.104814 3.508599 5.133938 20 C 2.403844 1.516308 2.873939 3.860241 3.283261 21 H 3.439850 2.281888 3.873699 4.895216 4.134080 22 C 1.516304 2.403824 2.485819 3.431785 2.765055 23 H 2.281882 3.439823 3.323152 4.244142 3.334754 6 7 8 9 10 6 C 0.000000 7 H 1.093231 0.000000 8 H 1.094659 1.765240 0.000000 9 H 2.196830 2.517422 2.497189 0.000000 10 H 3.501403 4.183957 4.175264 4.785414 0.000000 11 C 2.515708 2.739048 3.464563 2.180098 3.497317 12 H 3.480809 3.732226 4.316138 2.493561 4.183339 13 C 2.959226 3.339205 3.957330 3.497357 2.180119 14 H 3.972197 4.408205 4.913748 4.183167 2.493638 15 O 2.878513 2.520597 3.878200 2.788399 4.314553 16 O 3.436295 3.412341 4.510544 4.314955 2.788266 17 C 3.712718 3.365817 4.793497 4.095985 4.095776 18 H 4.655167 4.378344 5.731542 4.678020 4.678116 19 H 4.105304 3.509845 5.134674 4.736433 4.735926 20 C 2.485697 3.431784 2.764515 2.184714 3.343832 21 H 3.323120 4.244107 3.334367 2.508184 4.300482 22 C 2.873823 3.860345 3.282651 3.343814 2.184718 23 H 3.873440 4.895181 4.133180 4.300454 2.508189 11 12 13 14 15 11 C 0.000000 12 H 1.097855 0.000000 13 C 1.562769 2.211232 0.000000 14 H 2.211202 2.357490 1.097841 0.000000 15 O 1.430510 2.074766 2.363618 3.105798 0.000000 16 O 2.363813 3.105809 1.430533 2.074767 2.265697 17 C 2.264322 2.837495 2.264256 2.837608 1.410136 18 H 2.729644 2.894820 2.729701 2.895142 2.074243 19 H 3.191259 3.844785 3.191094 3.844773 2.050422 20 C 2.448791 2.743802 2.844165 3.268620 3.735532 21 H 3.298461 3.330757 3.855495 4.135638 4.573265 22 C 2.844141 3.268866 2.448757 2.743549 4.121584 23 H 3.855588 4.136099 3.298529 3.330686 5.166417 16 17 18 19 20 16 O 0.000000 17 C 1.410132 0.000000 18 H 2.074310 1.105704 0.000000 19 H 2.050225 1.093253 1.803979 0.000000 20 C 4.121790 4.568791 5.096604 5.411720 0.000000 21 H 5.166534 5.518276 5.966243 6.379715 1.086802 22 C 3.735559 4.568718 5.096605 5.411577 1.339104 23 H 4.573284 5.518275 5.966414 6.379565 2.143800 21 22 23 21 H 0.000000 22 C 2.143818 0.000000 23 H 2.550046 1.086803 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.813466 -1.299139 -0.049740 2 6 0 0.813801 1.299041 -0.050227 3 6 0 0.856997 -0.776483 1.414281 4 1 0 -0.010737 -1.166104 1.953152 5 1 0 1.753792 -1.170077 1.903280 6 6 0 0.857494 0.776944 1.413993 7 1 0 -0.009716 1.167333 1.953156 8 1 0 1.754792 1.170116 1.902410 9 1 0 0.841776 2.392650 -0.074398 10 1 0 0.841192 -2.392764 -0.073456 11 6 0 -0.478309 0.781351 -0.717766 12 1 0 -0.564577 1.178627 -1.737577 13 6 0 -0.478491 -0.781417 -0.717595 14 1 0 -0.564566 -1.178863 -1.737342 15 8 0 -1.643467 1.132896 0.034021 16 8 0 -1.643837 -1.132801 0.034017 17 6 0 -2.482230 0.000182 -0.009790 18 1 0 -3.084634 0.000346 -0.936985 19 1 0 -3.136255 0.000111 0.866255 20 6 0 1.966244 0.669220 -0.808113 21 1 0 2.733666 1.274511 -1.283326 22 6 0 1.966059 -0.669884 -0.807860 23 1 0 2.733509 -1.275535 -1.282567 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0484836 1.1562714 1.0539572 ********************************************************************** 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 -- -19.15228 -19.15227 -10.27708 -10.23654 -10.23637 Alpha occ. eigenvalues -- -10.19199 -10.19196 -10.18452 -10.18368 -10.17641 Alpha occ. eigenvalues -- -10.17623 -1.08577 -0.99241 -0.86134 -0.74892 Alpha occ. eigenvalues -- -0.74672 -0.73739 -0.64057 -0.61112 -0.59707 Alpha occ. eigenvalues -- -0.58525 -0.52889 -0.49675 -0.48918 -0.48380 Alpha occ. eigenvalues -- -0.46893 -0.45333 -0.42658 -0.39993 -0.39773 Alpha occ. eigenvalues -- -0.39008 -0.38206 -0.36771 -0.34783 -0.34397 Alpha occ. eigenvalues -- -0.31395 -0.30224 -0.29670 -0.26348 -0.26339 Alpha occ. eigenvalues -- -0.24474 Alpha virt. eigenvalues -- 0.01307 0.08692 0.10960 0.11927 0.13033 Alpha virt. eigenvalues -- 0.13514 0.13861 0.14565 0.15335 0.17153 Alpha virt. eigenvalues -- 0.17617 0.17778 0.18266 0.20591 0.20723 Alpha virt. eigenvalues -- 0.22047 0.23205 0.23431 0.24250 0.24578 Alpha virt. eigenvalues -- 0.24795 0.27780 0.31872 0.34512 0.38813 Alpha virt. eigenvalues -- 0.43217 0.48588 0.51094 0.52162 0.52965 Alpha virt. eigenvalues -- 0.54383 0.55780 0.58172 0.59786 0.59845 Alpha virt. eigenvalues -- 0.61003 0.62356 0.63169 0.63780 0.66714 Alpha virt. eigenvalues -- 0.67359 0.68297 0.71250 0.71431 0.75740 Alpha virt. eigenvalues -- 0.77903 0.80829 0.80865 0.83408 0.83645 Alpha virt. eigenvalues -- 0.84628 0.85216 0.85619 0.86581 0.86832 Alpha virt. eigenvalues -- 0.87955 0.88528 0.89828 0.90605 0.91312 Alpha virt. eigenvalues -- 0.94262 0.95119 0.97700 0.99827 1.04348 Alpha virt. eigenvalues -- 1.07946 1.12509 1.12558 1.16827 1.18562 Alpha virt. eigenvalues -- 1.19916 1.21401 1.23628 1.30987 1.32985 Alpha virt. eigenvalues -- 1.36189 1.42398 1.47240 1.47487 1.50902 Alpha virt. eigenvalues -- 1.55784 1.62941 1.63629 1.67938 1.68591 Alpha virt. eigenvalues -- 1.70154 1.72054 1.74477 1.75273 1.76021 Alpha virt. eigenvalues -- 1.79422 1.83406 1.85587 1.85877 1.90115 Alpha virt. eigenvalues -- 1.91495 1.93599 1.99812 2.00720 2.01706 Alpha virt. eigenvalues -- 2.02116 2.03973 2.06121 2.06160 2.10297 Alpha virt. eigenvalues -- 2.13407 2.14860 2.16591 2.16939 2.22911 Alpha virt. eigenvalues -- 2.23963 2.29053 2.33853 2.36200 2.36714 Alpha virt. eigenvalues -- 2.40174 2.41510 2.43768 2.44641 2.46906 Alpha virt. eigenvalues -- 2.49127 2.55272 2.57193 2.59916 2.66375 Alpha virt. eigenvalues -- 2.66666 2.69899 2.70392 2.72674 2.78602 Alpha virt. eigenvalues -- 2.82388 2.82846 2.87728 2.91945 2.96002 Alpha virt. eigenvalues -- 2.98979 3.18326 4.01724 4.17586 4.22888 Alpha virt. eigenvalues -- 4.26003 4.28978 4.37108 4.43406 4.55087 Alpha virt. eigenvalues -- 4.56626 4.71567 5.03263 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.15228 -19.15227 -10.27708 -10.23654 -10.23637 1 1 C 1S -0.00001 -0.00001 0.00003 0.00148 0.00143 2 2S -0.00003 -0.00003 0.00009 -0.00004 -0.00063 3 2PX -0.00004 -0.00005 -0.00004 0.00008 -0.00028 4 2PY 0.00000 -0.00002 0.00003 -0.00006 -0.00006 5 2PZ 0.00003 0.00001 0.00005 -0.00001 -0.00024 6 3S 0.00104 0.00050 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0.00000 0.00270 0.00000 0.00000 186 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4YZ 0.00000 0.00000 0.00000 0.00000 0.00269 188 23 H 1S 0.00000 -0.00020 -0.00009 -0.00061 -0.00004 189 2S 0.00022 -0.00296 -0.00176 -0.00807 -0.00063 161 162 163 164 165 161 3S 0.26854 162 3PX 0.00000 0.08649 163 3PY 0.00000 0.00000 0.05827 164 3PZ 0.00000 0.00000 0.00000 0.13269 165 4XX -0.00094 0.00000 0.00000 0.00000 0.00092 166 4YY -0.00163 0.00000 0.00000 0.00000 -0.00011 167 4ZZ -0.00466 0.00000 0.00000 0.00000 0.00010 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 H 1S 0.04364 0.02133 0.01323 0.00804 0.00108 172 2S 0.03248 0.02072 0.00968 0.00752 0.00164 173 22 C 1S 0.00005 0.00000 -0.00156 0.00000 0.00000 174 2S 0.00990 0.00000 0.02382 0.00000 -0.00069 175 2PX 0.00000 0.02050 0.00000 0.00000 0.00000 176 2PY 0.03259 0.00000 0.01501 0.00000 -0.00154 177 2PZ 0.00000 0.00000 0.00000 0.04077 0.00000 178 3S -0.01256 0.00000 0.00996 0.00000 -0.00173 179 3PX 0.00000 0.03329 0.00000 0.00000 0.00000 180 3PY 0.00996 0.00000 0.00078 0.00000 -0.00148 181 3PZ 0.00000 0.00000 0.00000 0.06736 0.00000 182 4XX -0.00173 0.00000 -0.00148 0.00000 0.00003 183 4YY 0.00370 0.00000 0.00071 0.00000 -0.00003 184 4ZZ -0.00116 0.00000 -0.00114 0.00000 0.00001 185 4XY 0.00000 0.00096 0.00000 0.00000 0.00000 186 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4YZ 0.00000 0.00000 0.00000 0.00137 0.00000 188 23 H 1S -0.00327 -0.00018 -0.00351 -0.00006 0.00000 189 2S -0.01123 -0.00164 -0.01328 -0.00041 0.00021 166 167 168 169 170 166 4YY 0.00087 167 4ZZ -0.00002 0.00080 168 4XY 0.00000 0.00000 0.00138 169 4XZ 0.00000 0.00000 0.00000 0.00060 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00094 171 21 H 1S -0.00055 -0.00041 0.00280 0.00127 0.00108 172 2S -0.00080 0.00015 0.00062 0.00020 0.00024 173 22 C 1S -0.00033 0.00000 0.00000 0.00000 0.00000 174 2S 0.00363 -0.00055 0.00000 0.00000 0.00000 175 2PX 0.00000 0.00000 0.00270 0.00000 0.00000 176 2PY 0.00205 -0.00124 0.00000 0.00000 0.00000 177 2PZ 0.00000 0.00000 0.00000 0.00000 0.00269 178 3S 0.00370 -0.00116 0.00000 0.00000 0.00000 179 3PX 0.00000 0.00000 0.00096 0.00000 0.00000 180 3PY 0.00071 -0.00114 0.00000 0.00000 0.00000 181 3PZ 0.00000 0.00000 0.00000 0.00000 0.00137 182 4XX -0.00003 0.00001 0.00000 0.00000 0.00000 183 4YY -0.00004 -0.00005 0.00000 0.00000 0.00000 184 4ZZ -0.00005 0.00003 0.00000 0.00000 0.00000 185 4XY 0.00000 0.00000 -0.00025 0.00000 0.00000 186 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 188 23 H 1S 0.00002 0.00000 0.00006 0.00000 0.00002 189 2S -0.00018 0.00014 0.00028 0.00001 0.00010 171 172 173 174 175 171 21 H 1S 0.21539 172 2S 0.11174 0.15414 173 22 C 1S 0.00000 0.00022 2.05399 174 2S -0.00020 -0.00295 -0.01375 0.32485 175 2PX -0.00009 -0.00177 0.00000 0.00000 0.38499 176 2PY -0.00061 -0.00806 0.00000 0.00000 0.00000 177 2PZ -0.00004 -0.00064 0.00000 0.00000 0.00000 178 3S -0.00327 -0.01123 -0.03155 0.21537 0.00000 179 3PX -0.00018 -0.00164 0.00000 0.00000 0.09336 180 3PY -0.00351 -0.01327 0.00000 0.00000 0.00000 181 3PZ -0.00006 -0.00042 0.00000 0.00000 0.00000 182 4XX 0.00000 0.00021 -0.00133 -0.00280 0.00000 183 4YY 0.00002 -0.00018 -0.00139 -0.00113 0.00000 184 4ZZ 0.00000 0.00014 -0.00104 -0.00812 0.00000 185 4XY 0.00006 0.00028 0.00000 0.00000 0.00000 186 4XZ 0.00000 0.00001 0.00000 0.00000 0.00000 187 4YZ 0.00002 0.00010 0.00000 0.00000 0.00000 188 23 H 1S -0.00001 -0.00081 -0.00206 0.03206 0.04825 189 2S -0.00081 -0.00497 -0.00149 0.01448 0.03135 176 177 178 179 180 176 2PY 0.42576 177 2PZ 0.00000 0.35496 178 3S 0.00000 0.00000 0.26855 179 3PX 0.00000 0.00000 0.00000 0.08645 180 3PY 0.07825 0.00000 0.00000 0.00000 0.05826 181 3PZ 0.00000 0.11701 0.00000 0.00000 0.00000 182 4XX 0.00000 0.00000 -0.00094 0.00000 0.00000 183 4YY 0.00000 0.00000 -0.00163 0.00000 0.00000 184 4ZZ 0.00000 0.00000 -0.00466 0.00000 0.00000 185 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.03092 0.01845 0.04364 0.02133 0.01325 189 2S 0.01921 0.01186 0.03248 0.02072 0.00970 181 182 183 184 185 181 3PZ 0.13273 182 4XX 0.00000 0.00092 183 4YY 0.00000 -0.00011 0.00087 184 4ZZ 0.00000 0.00010 -0.00002 0.00080 185 4XY 0.00000 0.00000 0.00000 0.00000 0.00138 186 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00803 0.00108 -0.00055 -0.00041 0.00280 189 2S 0.00751 0.00164 -0.00079 0.00015 0.00062 186 187 188 189 186 4XZ 0.00060 187 4YZ 0.00000 0.00094 188 23 H 1S 0.00126 0.00108 0.21539 189 2S 0.00020 0.00024 0.11174 0.15414 Gross orbital populations: 1 1 1 C 1S 1.99293 2 2S 0.68145 3 2PX 0.68618 4 2PY 0.72341 5 2PZ 0.68926 6 3S 0.59682 7 3PX 0.23169 8 3PY 0.29365 9 3PZ 0.23885 10 4XX -0.00466 11 4YY 0.01097 12 4ZZ -0.00452 13 4XY 0.00597 14 4XZ 0.01041 15 4YZ 0.00602 16 2 C 1S 1.99293 17 2S 0.68145 18 2PX 0.68618 19 2PY 0.72341 20 2PZ 0.68926 21 3S 0.59681 22 3PX 0.23168 23 3PY 0.29364 24 3PZ 0.23886 25 4XX -0.00466 26 4YY 0.01097 27 4ZZ -0.00452 28 4XY 0.00598 29 4XZ 0.01041 30 4YZ 0.00602 31 3 C 1S 1.99221 32 2S 0.68141 33 2PX 0.73083 34 2PY 0.68440 35 2PZ 0.68281 36 3S 0.58800 37 3PX 0.33209 38 3PY 0.27449 39 3PZ 0.27840 40 4XX 0.00626 41 4YY -0.00224 42 4ZZ -0.00206 43 4XY 0.00712 44 4XZ 0.00953 45 4YZ 0.00708 46 4 H 1S 0.52871 47 2S 0.31419 48 5 H 1S 0.53235 49 2S 0.33176 50 6 C 1S 1.99221 51 2S 0.68142 52 2PX 0.73081 53 2PY 0.68441 54 2PZ 0.68280 55 3S 0.58799 56 3PX 0.33207 57 3PY 0.27452 58 3PZ 0.27838 59 4XX 0.00626 60 4YY -0.00224 61 4ZZ -0.00206 62 4XY 0.00712 63 4XZ 0.00953 64 4YZ 0.00708 65 7 H 1S 0.52871 66 2S 0.31420 67 8 H 1S 0.53235 68 2S 0.33176 69 9 H 1S 0.53485 70 2S 0.33469 71 10 H 1S 0.53484 72 2S 0.33469 73 11 C 1S 1.99267 74 2S 0.69845 75 2PX 0.62363 76 2PY 0.70481 77 2PZ 0.69561 78 3S 0.47621 79 3PX 0.15607 80 3PY 0.24017 81 3PZ 0.23501 82 4XX 0.00403 83 4YY -0.00073 84 4ZZ 0.00882 85 4XY 0.01041 86 4XZ 0.01522 87 4YZ 0.00805 88 12 H 1S 0.53922 89 2S 0.33181 90 13 C 1S 1.99267 91 2S 0.69845 92 2PX 0.62358 93 2PY 0.70483 94 2PZ 0.69563 95 3S 0.47620 96 3PX 0.15606 97 3PY 0.24019 98 3PZ 0.23503 99 4XX 0.00403 100 4YY -0.00073 101 4ZZ 0.00881 102 4XY 0.01041 103 4XZ 0.01522 104 4YZ 0.00805 105 14 H 1S 0.53923 106 2S 0.33180 107 15 O 1S 1.99236 108 2S 0.89408 109 2PX 0.86522 110 2PY 0.97340 111 2PZ 1.07539 112 3S 1.02918 113 3PX 0.45749 114 3PY 0.56612 115 3PZ 0.63705 116 4XX 0.00531 117 4YY -0.00346 118 4ZZ -0.01214 119 4XY 0.00844 120 4XZ 0.00597 121 4YZ 0.00484 122 16 O 1S 1.99236 123 2S 0.89409 124 2PX 0.86523 125 2PY 0.97333 126 2PZ 1.07543 127 3S 1.02921 128 3PX 0.45752 129 3PY 0.56605 130 3PZ 0.63708 131 4XX 0.00531 132 4YY -0.00346 133 4ZZ -0.01215 134 4XY 0.00844 135 4XZ 0.00597 136 4YZ 0.00484 137 17 C 1S 1.99196 138 2S 0.70755 139 2PX 0.66836 140 2PY 0.54682 141 2PZ 0.77747 142 3S 0.44784 143 3PX 0.17456 144 3PY 0.11078 145 3PZ 0.30235 146 4XX 0.00368 147 4YY 0.00540 148 4ZZ 0.00726 149 4XY 0.02734 150 4XZ 0.02376 151 4YZ 0.01191 152 18 H 1S 0.54101 153 2S 0.34110 154 19 H 1S 0.54030 155 2S 0.30750 156 20 C 1S 1.99208 157 2S 0.70495 158 2PX 0.67748 159 2PY 0.76733 160 2PZ 0.61174 161 3S 0.52881 162 3PX 0.26933 163 3PY 0.19702 164 3PZ 0.36044 165 4XX -0.00214 166 4YY 0.00284 167 4ZZ -0.01633 168 4XY 0.01185 169 4XZ 0.00462 170 4YZ 0.00804 171 21 H 1S 0.53041 172 2S 0.33911 173 22 C 1S 1.99208 174 2S 0.70495 175 2PX 0.67750 176 2PY 0.76734 177 2PZ 0.61172 178 3S 0.52881 179 3PX 0.26927 180 3PY 0.19703 181 3PZ 0.36048 182 4XX -0.00213 183 4YY 0.00284 184 4ZZ -0.01633 185 4XY 0.01185 186 4XZ 0.00461 187 4YZ 0.00803 188 23 H 1S 0.53041 189 2S 0.33912 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.031769 0.000469 0.351312 -0.031333 -0.032997 -0.039091 2 C 0.000469 5.031734 -0.039099 0.000513 0.001273 0.351306 3 C 0.351312 -0.039099 5.069580 0.363134 0.366618 0.361951 4 H -0.031333 0.000513 0.363134 0.571568 -0.035788 -0.029599 5 H -0.032997 0.001273 0.366618 -0.035788 0.601942 -0.031273 6 C -0.039091 0.351306 0.361951 -0.029599 -0.031273 5.069544 7 H 0.000518 -0.031309 -0.029596 -0.008232 0.004243 0.363134 8 H 0.001268 -0.033010 -0.031274 0.004244 -0.010889 0.366615 9 H 0.000046 0.369475 0.005055 -0.000138 -0.000150 -0.040055 10 H 0.369478 0.000047 -0.040057 -0.001089 -0.002680 0.005056 11 C -0.027512 0.358389 -0.027049 0.002255 0.000229 -0.028266 12 H 0.003776 -0.061120 0.000193 -0.000016 0.000013 0.006483 13 C 0.358364 -0.027519 -0.028268 -0.010956 0.004858 -0.027042 14 H -0.061127 0.003775 0.006483 0.000369 -0.000132 0.000193 15 O 0.000108 -0.041996 0.001314 -0.000038 0.000003 -0.004338 16 O -0.041994 0.000113 -0.004355 0.012665 0.000343 0.001310 17 C 0.004043 0.004046 0.001022 -0.000151 0.000002 0.001021 18 H -0.000549 -0.000549 0.000070 0.000090 0.000001 0.000071 19 H -0.000026 -0.000027 0.000031 -0.000262 -0.000005 0.000030 20 C -0.049688 0.359064 -0.032985 0.001036 0.002261 -0.027068 21 H 0.005526 -0.042995 -0.000248 0.000017 -0.000013 0.003568 22 C 0.359051 -0.049695 -0.027069 0.004783 -0.004231 -0.032996 23 H -0.042993 0.005526 0.003568 -0.000177 0.000483 -0.000248 7 8 9 10 11 12 1 C 0.000518 0.001268 0.000046 0.369478 -0.027512 0.003776 2 C -0.031309 -0.033010 0.369475 0.000047 0.358389 -0.061120 3 C -0.029596 -0.031274 0.005055 -0.040057 -0.027049 0.000193 4 H -0.008232 0.004244 -0.000138 -0.001089 0.002255 -0.000016 5 H 0.004243 -0.010889 -0.000150 -0.002680 0.000229 0.000013 6 C 0.363134 0.366615 -0.040055 0.005056 -0.028266 0.006483 7 H 0.571571 -0.035790 -0.001092 -0.000138 -0.010947 0.000368 8 H -0.035790 0.601958 -0.002675 -0.000150 0.004859 -0.000132 9 H -0.001092 -0.002675 0.610740 0.000002 -0.036878 -0.005539 10 H -0.000138 -0.000150 0.000002 0.610741 0.005471 -0.000188 11 C -0.010947 0.004859 -0.036878 0.005471 4.934323 0.365889 12 H 0.000368 -0.000132 -0.005539 -0.000188 0.365889 0.644604 13 C 0.002253 0.000228 0.005471 -0.036880 0.311124 -0.049036 14 H -0.000016 0.000013 -0.000188 -0.005538 -0.049034 -0.004469 15 O 0.012646 0.000343 0.000522 -0.000089 0.220254 -0.044884 16 O -0.000039 0.000003 -0.000089 0.000523 -0.037590 0.001679 17 C -0.000151 0.000002 -0.000321 -0.000321 -0.061684 0.003874 18 H 0.000089 0.000001 -0.000015 -0.000015 -0.007688 0.005068 19 H -0.000261 -0.000005 0.000013 0.000013 0.006389 -0.000487 20 C 0.004781 -0.004234 -0.035355 0.006681 -0.036768 0.003028 21 H -0.000177 0.000484 -0.005850 -0.000129 0.002623 0.000360 22 C 0.001037 0.002264 0.006681 -0.035354 -0.020017 0.001564 23 H 0.000017 -0.000013 -0.000129 -0.005850 0.000041 -0.000001 13 14 15 16 17 18 1 C 0.358364 -0.061127 0.000108 -0.041994 0.004043 -0.000549 2 C -0.027519 0.003775 -0.041996 0.000113 0.004046 -0.000549 3 C -0.028268 0.006483 0.001314 -0.004355 0.001022 0.000070 4 H -0.010956 0.000369 -0.000038 0.012665 -0.000151 0.000090 5 H 0.004858 -0.000132 0.000003 0.000343 0.000002 0.000001 6 C -0.027042 0.000193 -0.004338 0.001310 0.001021 0.000071 7 H 0.002253 -0.000016 0.012646 -0.000039 -0.000151 0.000089 8 H 0.000228 0.000013 0.000343 0.000003 0.000002 0.000001 9 H 0.005471 -0.000188 0.000522 -0.000089 -0.000321 -0.000015 10 H -0.036880 -0.005538 -0.000089 0.000523 -0.000321 -0.000015 11 C 0.311124 -0.049034 0.220254 -0.037590 -0.061684 -0.007688 12 H -0.049036 -0.004469 -0.044884 0.001679 0.003874 0.005068 13 C 4.934360 0.365888 -0.037610 0.220267 -0.061682 -0.007685 14 H 0.365888 0.644599 0.001682 -0.044885 0.003879 0.005065 15 O -0.037610 0.001682 8.266578 -0.059275 0.260613 -0.049755 16 O 0.220267 -0.044885 -0.059275 8.266587 0.260573 -0.049745 17 C -0.061682 0.003879 0.260613 0.260573 4.658735 0.360619 18 H -0.007685 0.005065 -0.049755 -0.049745 0.360619 0.688936 19 H 0.006390 -0.000487 -0.029796 -0.029811 0.373100 -0.061968 20 C -0.020017 0.001564 0.002164 0.000830 -0.000092 0.000034 21 H 0.000041 -0.000001 -0.000049 0.000003 0.000002 0.000000 22 C -0.036761 0.003030 0.000830 0.002163 -0.000091 0.000034 23 H 0.002623 0.000361 0.000003 -0.000049 0.000002 0.000000 19 20 21 22 23 1 C -0.000026 -0.049688 0.005526 0.359051 -0.042993 2 C -0.000027 0.359064 -0.042995 -0.049695 0.005526 3 C 0.000031 -0.032985 -0.000248 -0.027069 0.003568 4 H -0.000262 0.001036 0.000017 0.004783 -0.000177 5 H -0.000005 0.002261 -0.000013 -0.004231 0.000483 6 C 0.000030 -0.027068 0.003568 -0.032996 -0.000248 7 H -0.000261 0.004781 -0.000177 0.001037 0.000017 8 H -0.000005 -0.004234 0.000484 0.002264 -0.000013 9 H 0.000013 -0.035355 -0.005850 0.006681 -0.000129 10 H 0.000013 0.006681 -0.000129 -0.035354 -0.005850 11 C 0.006389 -0.036768 0.002623 -0.020017 0.000041 12 H -0.000487 0.003028 0.000360 0.001564 -0.000001 13 C 0.006390 -0.020017 0.000041 -0.036761 0.002623 14 H -0.000487 0.001564 -0.000001 0.003030 0.000361 15 O -0.029796 0.002164 -0.000049 0.000830 0.000003 16 O -0.029811 0.000830 0.000003 0.002163 -0.000049 17 C 0.373100 -0.000092 0.000002 -0.000091 0.000002 18 H -0.061968 0.000034 0.000000 0.000034 0.000000 19 H 0.584971 0.000002 0.000000 0.000002 0.000000 20 C 0.000002 4.967340 0.366994 0.655525 -0.047040 21 H 0.000000 0.366994 0.593003 -0.047038 -0.006595 22 C 0.000002 0.655525 -0.047038 4.967340 0.366993 23 H 0.000000 -0.047040 -0.006595 0.366993 0.593008 Mulliken charges: 1 1 C -0.158416 2 C -0.158413 3 C -0.270334 4 H 0.157106 5 H 0.135889 6 C -0.270305 7 H 0.157092 8 H 0.135889 9 H 0.130469 10 H 0.130469 11 C 0.131586 12 H 0.128973 13 C 0.131590 14 H 0.128975 15 O -0.499229 16 O -0.499226 17 C 0.192960 18 H 0.117892 19 H 0.152194 20 C -0.118058 21 H 0.130473 22 C -0.118046 23 H 0.130470 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.027948 2 C -0.027944 3 C 0.022661 6 C 0.022676 11 C 0.260559 13 C 0.260565 15 O -0.499229 16 O -0.499226 17 C 0.463046 20 C 0.012415 22 C 0.012424 Electronic spatial extent (au): = 1343.8516 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.8125 Y= 0.0001 Z= -0.8193 Tot= 1.1538 Quadrupole moment (field-independent basis, Debye-Ang): XX= -62.3931 YY= -66.6232 ZZ= -63.8145 XY= -0.0009 XZ= -0.2785 YZ= -0.0010 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.8839 YY= -2.3463 ZZ= 0.4624 XY= -0.0009 XZ= -0.2785 YZ= -0.0010 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -24.3991 YYY= -0.0023 ZZZ= 1.2607 XYY= 8.3524 XXY= 0.0031 XXZ= -1.2304 XZZ= -6.8430 YZZ= 0.0022 YYZ= -2.5737 XYZ= -0.0012 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -885.3564 YYYY= -445.0001 ZZZZ= -377.4588 XXXY= -0.0107 XXXZ= -20.0439 YYYX= -0.0024 YYYZ= -0.0019 ZZZX= 0.4550 ZZZY= -0.0034 XXYY= -240.4080 XXZZ= -208.1198 YYZZ= -134.8974 XXYZ= -0.0034 YYXZ= -3.1072 ZZXY= 0.0012 N-N= 6.754380010897D+02 E-N=-2.516191458462D+03 KE= 4.960214938893D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.152280 29.025829 2 O -19.152273 29.026163 3 O -10.277083 15.888337 4 O -10.236543 15.886460 5 O -10.236369 15.895504 6 O -10.191986 15.895069 7 O -10.191957 15.885887 8 O -10.184521 15.874798 9 O -10.183676 15.888935 10 O -10.176409 15.882546 11 O -10.176226 15.889133 12 O -1.085775 2.263709 13 O -0.992411 2.734437 14 O -0.861341 1.367891 15 O -0.748918 1.507276 16 O -0.746716 1.642452 17 O -0.737390 1.453236 18 O -0.640571 1.738815 19 O -0.611115 1.581723 20 O -0.597070 1.470291 21 O -0.585249 1.470896 22 O -0.528887 1.026740 23 O -0.496753 1.205185 24 O -0.489177 1.560011 25 O -0.483797 1.403686 26 O -0.468935 1.240773 27 O -0.453332 1.535191 28 O -0.426579 1.241462 29 O -0.399935 1.356490 30 O -0.397725 1.310167 31 O -0.390075 1.213595 32 O -0.382060 1.287821 33 O -0.367708 1.501764 34 O -0.347827 1.590744 35 O -0.343973 2.121698 36 O -0.313946 1.702071 37 O -0.302237 1.396277 38 O -0.296697 1.563483 39 O -0.263480 1.895602 40 O -0.263388 2.153398 41 O -0.244743 1.435203 42 V 0.013073 1.415715 43 V 0.086922 0.940368 44 V 0.109599 1.178948 45 V 0.119266 1.008439 46 V 0.130330 1.011355 47 V 0.135139 1.854386 48 V 0.138610 1.631784 49 V 0.145645 1.035872 50 V 0.153347 1.208914 51 V 0.171528 1.200930 52 V 0.176165 1.346188 53 V 0.177781 1.406484 54 V 0.182658 1.379276 55 V 0.205912 1.421353 56 V 0.207229 1.235530 57 V 0.220471 1.762747 58 V 0.232047 1.364935 59 V 0.234308 1.875267 60 V 0.242502 2.272985 61 V 0.245784 1.487959 62 V 0.247949 1.512212 63 V 0.277801 1.748553 64 V 0.318716 2.441411 65 V 0.345116 1.873385 66 V 0.388126 1.966757 67 V 0.432171 2.248075 68 V 0.485881 1.687754 69 V 0.510936 1.930227 70 V 0.521621 1.751026 71 V 0.529652 1.838990 72 V 0.543832 2.633251 73 V 0.557804 1.930228 74 V 0.581723 2.421447 75 V 0.597861 2.331296 76 V 0.598449 2.409848 77 V 0.610033 2.330593 78 V 0.623562 2.112387 79 V 0.631691 2.331452 80 V 0.637800 2.561422 81 V 0.667139 2.362667 82 V 0.673590 2.440651 83 V 0.682974 2.705118 84 V 0.712502 2.263776 85 V 0.714314 2.425749 86 V 0.757396 2.295895 87 V 0.779033 2.126442 88 V 0.808289 2.692170 89 V 0.808651 2.379090 90 V 0.834084 2.629398 91 V 0.836449 2.166415 92 V 0.846278 2.863332 93 V 0.852163 2.707783 94 V 0.856186 2.540787 95 V 0.865806 2.617727 96 V 0.868323 2.603409 97 V 0.879548 2.623424 98 V 0.885280 2.578189 99 V 0.898283 2.670408 100 V 0.906050 2.618020 101 V 0.913116 2.609525 102 V 0.942624 2.742260 103 V 0.951188 2.812299 104 V 0.977004 2.617426 105 V 0.998269 2.502390 106 V 1.043482 2.828431 107 V 1.079457 2.384735 108 V 1.125094 2.682222 109 V 1.125585 2.992791 110 V 1.168266 2.609924 111 V 1.185623 2.318123 112 V 1.199158 2.447381 113 V 1.214009 2.275312 114 V 1.236283 2.530782 115 V 1.309873 2.769426 116 V 1.329854 2.541189 117 V 1.361887 2.983104 118 V 1.423984 2.789460 119 V 1.472398 2.615764 120 V 1.474871 2.621652 121 V 1.509021 2.700866 122 V 1.557844 2.821162 123 V 1.629413 2.780205 124 V 1.636288 2.814636 125 V 1.679377 2.866659 126 V 1.685912 2.923144 127 V 1.701536 2.992454 128 V 1.720542 3.065725 129 V 1.744765 2.953939 130 V 1.752733 3.061524 131 V 1.760208 3.004641 132 V 1.794224 2.997417 133 V 1.834062 3.172071 134 V 1.855871 3.466035 135 V 1.858768 3.071027 136 V 1.901150 3.352509 137 V 1.914948 3.411461 138 V 1.935990 3.409173 139 V 1.998115 3.401876 140 V 2.007199 3.511799 141 V 2.017062 3.500499 142 V 2.021160 3.857275 143 V 2.039730 3.581758 144 V 2.061212 3.758303 145 V 2.061603 3.479366 146 V 2.102975 3.503357 147 V 2.134067 3.545376 148 V 2.148596 3.633373 149 V 2.165914 3.894909 150 V 2.169390 3.493682 151 V 2.229110 3.726883 152 V 2.239627 3.712409 153 V 2.290529 3.851821 154 V 2.338529 3.716631 155 V 2.361999 3.699202 156 V 2.367143 3.739270 157 V 2.401738 3.829740 158 V 2.415100 3.807165 159 V 2.437682 3.929828 160 V 2.446408 3.869617 161 V 2.469062 3.901858 162 V 2.491265 3.953168 163 V 2.552717 4.044625 164 V 2.571929 4.058473 165 V 2.599159 4.174856 166 V 2.663751 4.164623 167 V 2.666660 4.255677 168 V 2.698992 4.175856 169 V 2.703924 4.389768 170 V 2.726738 4.272057 171 V 2.786016 4.481988 172 V 2.823880 4.274117 173 V 2.828456 4.417682 174 V 2.877283 4.592303 175 V 2.919448 4.586644 176 V 2.960017 4.709839 177 V 2.989793 4.616660 178 V 3.183255 5.071854 179 V 4.017236 10.857955 180 V 4.175862 10.149051 181 V 4.228878 10.695520 182 V 4.260032 10.373213 183 V 4.289779 10.279105 184 V 4.371084 10.425510 185 V 4.434063 10.629538 186 V 4.550872 10.555231 187 V 4.566256 10.653930 188 V 4.715673 11.125946 189 V 5.032633 12.104846 Total kinetic energy from orbitals= 4.960214938893D+02 1|1| IMPERIAL COLLEGE-CHWS-262|FOpt|RB3LYP|6-31G(d)|C9H12O2|JR3915|23- Jan-2018|0||# opt=noeigen freq b3lyp/6-31g(d) geom=connectivity integr al=grid=ultrafine pop=full gfprint||Title Card Required||0,1|C,-1.8869 543646,2.7152035178,2.2263091769|C,-2.9335690738,5.0924711279,2.287408 7787|C,-1.8337776862,3.3460524643,0.8058786051|H,-0.7917806645,3.38717 68765,0.4777002875|H,-2.3739604371,2.6959674879,0.1102731847|C,-2.4598 025724,4.76728419,0.8423362558|H,-1.7323020343,5.5219843076,0.53197535 47|H,-3.3173638924,4.836863751,0.1655599474|H,-3.4038745705,6.07956698 66,2.329851607|H,-1.476204686,1.7010283846,2.2172656414|C,-1.710808904 5,5.0407777742,3.2283363087|H,-2.0045374501,5.3196246965,4.2487545215| C,-1.0813275521,3.6108627158,3.1917004047|H,-1.0552017796,3.1624365799 ,4.1934419873|O,-0.6580522075,5.8996630879,2.7806987672|O,0.2546110059 ,3.8265888527,2.7278531063|C,0.5369559726,5.1822010922,2.994441366|H,0 .8825193898,5.3078215883,4.0372200897|H,1.3011784718,5.536222863,2.297 4224354|C,-3.8641931875,3.983157914,2.7374673498|H,-4.8904311953,4.185 5079845,3.0324743823|C,-3.3247555827,2.7579170085,2.705977419|H,-3.863 3015292,1.8522472783,2.972193303||Version=EM64W-G09RevD.01|State=1-A|H F=-500.5880744|RMSD=5.983e-009|RMSF=1.418e-005|Dipole=-0.3516538,-0.16 07571,0.2378479|Quadrupole=0.9214794,-1.2280536,0.3065742,1.1717968,0. 0720689,-0.0196944|PG=C01 [X(C9H12O2)]||@ CONFIDENCE IS WHAT YOU FEEL BEFORE YOU FULLY COMPREHEND THE SITUATION. Job cpu time: 0 days 0 hours 33 minutes 0.0 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 23 21:04:22 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 2\exo_Initial product_631G.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.8869543646,2.7152035178,2.2263091769 C,0,-2.9335690738,5.0924711279,2.2874087787 C,0,-1.8337776862,3.3460524643,0.8058786051 H,0,-0.7917806645,3.3871768765,0.4777002875 H,0,-2.3739604371,2.6959674879,0.1102731847 C,0,-2.4598025724,4.76728419,0.8423362558 H,0,-1.7323020343,5.5219843076,0.5319753547 H,0,-3.3173638924,4.836863751,0.1655599474 H,0,-3.4038745705,6.0795669866,2.329851607 H,0,-1.476204686,1.7010283846,2.2172656414 C,0,-1.7108089045,5.0407777742,3.2283363087 H,0,-2.0045374501,5.3196246965,4.2487545215 C,0,-1.0813275521,3.6108627158,3.1917004047 H,0,-1.0552017796,3.1624365799,4.1934419873 O,0,-0.6580522075,5.8996630879,2.7806987672 O,0,0.2546110059,3.8265888527,2.7278531063 C,0,0.5369559726,5.1822010922,2.994441366 H,0,0.8825193898,5.3078215883,4.0372200897 H,0,1.3011784718,5.536222863,2.2974224354 C,0,-3.8641931875,3.983157914,2.7374673498 H,0,-4.8904311953,4.1855079845,3.0324743823 C,0,-3.3247555827,2.7579170085,2.705977419 H,0,-3.8633015292,1.8522472783,2.972193303 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.5551 calculate D2E/DX2 analytically ! ! R2 R(1,10) 1.0942 calculate D2E/DX2 analytically ! ! R3 R(1,13) 1.5438 calculate D2E/DX2 analytically ! ! R4 R(1,22) 1.5163 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.5551 calculate D2E/DX2 analytically ! ! R6 R(2,9) 1.0942 calculate D2E/DX2 analytically ! ! R7 R(2,11) 1.5437 calculate D2E/DX2 analytically ! ! R8 R(2,20) 1.5163 calculate D2E/DX2 analytically ! ! R9 R(3,4) 1.0932 calculate D2E/DX2 analytically ! ! R10 R(3,5) 1.0947 calculate D2E/DX2 analytically ! ! R11 R(3,6) 1.5534 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.0932 calculate D2E/DX2 analytically ! ! R13 R(6,8) 1.0947 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.0979 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.5628 calculate D2E/DX2 analytically ! ! R16 R(11,15) 1.4305 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.0978 calculate D2E/DX2 analytically ! ! R18 R(13,16) 1.4305 calculate D2E/DX2 analytically ! ! R19 R(15,17) 1.4101 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.4101 calculate D2E/DX2 analytically ! ! R21 R(17,18) 1.1057 calculate D2E/DX2 analytically ! ! R22 R(17,19) 1.0933 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.0868 calculate D2E/DX2 analytically ! ! R24 R(20,22) 1.3391 calculate D2E/DX2 analytically ! ! R25 R(22,23) 1.0868 calculate D2E/DX2 analytically ! ! A1 A(3,1,10) 110.8298 calculate D2E/DX2 analytically ! ! A2 A(3,1,13) 108.5411 calculate D2E/DX2 analytically ! ! A3 A(3,1,22) 108.0555 calculate D2E/DX2 analytically ! ! A4 A(10,1,13) 110.3042 calculate D2E/DX2 analytically ! ! A5 A(10,1,22) 112.623 calculate D2E/DX2 analytically ! ! A6 A(13,1,22) 106.3004 calculate D2E/DX2 analytically ! ! A7 A(6,2,9) 110.831 calculate D2E/DX2 analytically ! ! A8 A(6,2,11) 108.5461 calculate D2E/DX2 analytically ! ! A9 A(6,2,20) 108.0473 calculate D2E/DX2 analytically ! ! A10 A(9,2,11) 110.304 calculate D2E/DX2 analytically ! ! A11 A(9,2,20) 112.6224 calculate D2E/DX2 analytically ! ! A12 A(11,2,20) 106.3033 calculate D2E/DX2 analytically ! ! A13 A(1,3,4) 108.7865 calculate D2E/DX2 analytically ! ! A14 A(1,3,5) 108.8222 calculate D2E/DX2 analytically ! ! A15 A(1,3,6) 109.6285 calculate D2E/DX2 analytically ! ! A16 A(4,3,5) 107.5734 calculate D2E/DX2 analytically ! ! A17 A(4,3,6) 110.9001 calculate D2E/DX2 analytically ! ! A18 A(5,3,6) 111.0621 calculate D2E/DX2 analytically ! ! A19 A(2,6,3) 109.6267 calculate D2E/DX2 analytically ! ! A20 A(2,6,7) 108.7947 calculate D2E/DX2 analytically ! ! A21 A(2,6,8) 108.8169 calculate D2E/DX2 analytically ! ! A22 A(3,6,7) 110.9008 calculate D2E/DX2 analytically ! ! A23 A(3,6,8) 111.0604 calculate D2E/DX2 analytically ! ! A24 A(7,6,8) 107.5733 calculate D2E/DX2 analytically ! ! A25 A(2,11,12) 110.2486 calculate D2E/DX2 analytically ! ! A26 A(2,11,13) 109.5966 calculate D2E/DX2 analytically ! ! A27 A(2,11,15) 111.8438 calculate D2E/DX2 analytically ! ! A28 A(12,11,13) 111.2205 calculate D2E/DX2 analytically ! ! A29 A(12,11,15) 109.5876 calculate D2E/DX2 analytically ! ! A30 A(13,11,15) 104.217 calculate D2E/DX2 analytically ! ! A31 A(1,13,11) 109.5915 calculate D2E/DX2 analytically ! ! A32 A(1,13,14) 110.2457 calculate D2E/DX2 analytically ! ! A33 A(1,13,16) 111.8435 calculate D2E/DX2 analytically ! ! A34 A(11,13,14) 111.2189 calculate D2E/DX2 analytically ! ! A35 A(11,13,16) 104.2281 calculate D2E/DX2 analytically ! ! A36 A(14,13,16) 109.587 calculate D2E/DX2 analytically ! ! A37 A(11,15,17) 105.7088 calculate D2E/DX2 analytically ! ! A38 A(13,16,17) 105.7034 calculate D2E/DX2 analytically ! ! A39 A(15,17,16) 106.9048 calculate D2E/DX2 analytically ! ! A40 A(15,17,18) 110.487 calculate D2E/DX2 analytically ! ! A41 A(15,17,19) 109.3291 calculate D2E/DX2 analytically ! ! A42 A(16,17,18) 110.4927 calculate D2E/DX2 analytically ! ! A43 A(16,17,19) 109.3135 calculate D2E/DX2 analytically ! ! A44 A(18,17,19) 110.2442 calculate D2E/DX2 analytically ! ! A45 A(2,20,21) 121.594 calculate D2E/DX2 analytically ! ! A46 A(2,20,22) 114.5297 calculate D2E/DX2 analytically ! ! A47 A(21,20,22) 123.8573 calculate D2E/DX2 analytically ! ! A48 A(1,22,20) 114.5314 calculate D2E/DX2 analytically ! ! A49 A(1,22,23) 121.5936 calculate D2E/DX2 analytically ! ! A50 A(20,22,23) 123.8554 calculate D2E/DX2 analytically ! ! D1 D(10,1,3,4) -60.1873 calculate D2E/DX2 analytically ! ! D2 D(10,1,3,5) 56.7417 calculate D2E/DX2 analytically ! ! D3 D(10,1,3,6) 178.3879 calculate D2E/DX2 analytically ! ! D4 D(13,1,3,4) 61.0913 calculate D2E/DX2 analytically ! ! D5 D(13,1,3,5) 178.0202 calculate D2E/DX2 analytically ! ! D6 D(13,1,3,6) -60.3335 calculate D2E/DX2 analytically ! ! D7 D(22,1,3,4) 175.9705 calculate D2E/DX2 analytically ! ! D8 D(22,1,3,5) -67.1005 calculate D2E/DX2 analytically ! ! D9 D(22,1,3,6) 54.5457 calculate D2E/DX2 analytically ! ! D10 D(3,1,13,11) 60.2954 calculate D2E/DX2 analytically ! ! D11 D(3,1,13,14) -176.9702 calculate D2E/DX2 analytically ! ! D12 D(3,1,13,16) -54.7754 calculate D2E/DX2 analytically ! ! D13 D(10,1,13,11) -178.1035 calculate D2E/DX2 analytically ! ! D14 D(10,1,13,14) -55.3691 calculate D2E/DX2 analytically ! ! D15 D(10,1,13,16) 66.8258 calculate D2E/DX2 analytically ! ! D16 D(22,1,13,11) -55.724 calculate D2E/DX2 analytically ! ! D17 D(22,1,13,14) 67.0104 calculate D2E/DX2 analytically ! ! D18 D(22,1,13,16) -170.7947 calculate D2E/DX2 analytically ! ! D19 D(3,1,22,20) -57.5106 calculate D2E/DX2 analytically ! ! D20 D(3,1,22,23) 120.9387 calculate D2E/DX2 analytically ! ! D21 D(10,1,22,20) 179.7351 calculate D2E/DX2 analytically ! ! D22 D(10,1,22,23) -1.8156 calculate D2E/DX2 analytically ! ! D23 D(13,1,22,20) 58.8354 calculate D2E/DX2 analytically ! ! D24 D(13,1,22,23) -122.7153 calculate D2E/DX2 analytically ! ! D25 D(9,2,6,3) -178.4126 calculate D2E/DX2 analytically ! ! D26 D(9,2,6,7) 60.1576 calculate D2E/DX2 analytically ! ! D27 D(9,2,6,8) -56.7728 calculate D2E/DX2 analytically ! ! D28 D(11,2,6,3) 60.3051 calculate D2E/DX2 analytically ! ! D29 D(11,2,6,7) -61.1247 calculate D2E/DX2 analytically ! ! D30 D(11,2,6,8) -178.0551 calculate D2E/DX2 analytically ! ! D31 D(20,2,6,3) -54.5759 calculate D2E/DX2 analytically ! ! D32 D(20,2,6,7) -176.0057 calculate D2E/DX2 analytically ! ! D33 D(20,2,6,8) 67.0639 calculate D2E/DX2 analytically ! ! D34 D(6,2,11,12) 176.957 calculate D2E/DX2 analytically ! ! D35 D(6,2,11,13) -60.3013 calculate D2E/DX2 analytically ! ! D36 D(6,2,11,15) 54.7591 calculate D2E/DX2 analytically ! ! D37 D(9,2,11,12) 55.3513 calculate D2E/DX2 analytically ! ! D38 D(9,2,11,13) 178.093 calculate D2E/DX2 analytically ! ! D39 D(9,2,11,15) -66.8466 calculate D2E/DX2 analytically ! ! D40 D(20,2,11,12) -67.0292 calculate D2E/DX2 analytically ! ! D41 D(20,2,11,13) 55.7125 calculate D2E/DX2 analytically ! ! D42 D(20,2,11,15) 170.7729 calculate D2E/DX2 analytically ! ! D43 D(6,2,20,21) -120.9519 calculate D2E/DX2 analytically ! ! D44 D(6,2,20,22) 57.5188 calculate D2E/DX2 analytically ! ! D45 D(9,2,20,21) 1.7978 calculate D2E/DX2 analytically ! ! D46 D(9,2,20,22) -179.7315 calculate D2E/DX2 analytically ! ! D47 D(11,2,20,21) 122.6989 calculate D2E/DX2 analytically ! ! D48 D(11,2,20,22) -58.8305 calculate D2E/DX2 analytically ! ! D49 D(1,3,6,2) 0.0194 calculate D2E/DX2 analytically ! ! D50 D(1,3,6,7) 120.1734 calculate D2E/DX2 analytically ! ! D51 D(1,3,6,8) -120.2637 calculate D2E/DX2 analytically ! ! D52 D(4,3,6,2) -120.125 calculate D2E/DX2 analytically ! ! D53 D(4,3,6,7) 0.0289 calculate D2E/DX2 analytically ! ! D54 D(4,3,6,8) 119.5919 calculate D2E/DX2 analytically ! ! D55 D(5,3,6,2) 120.3114 calculate D2E/DX2 analytically ! ! D56 D(5,3,6,7) -119.5347 calculate D2E/DX2 analytically ! ! D57 D(5,3,6,8) 0.0283 calculate D2E/DX2 analytically ! ! D58 D(2,11,13,1) 0.0077 calculate D2E/DX2 analytically ! ! D59 D(2,11,13,14) -122.1472 calculate D2E/DX2 analytically ! ! D60 D(2,11,13,16) 119.8545 calculate D2E/DX2 analytically ! ! D61 D(12,11,13,1) 122.1709 calculate D2E/DX2 analytically ! ! D62 D(12,11,13,14) 0.016 calculate D2E/DX2 analytically ! ! D63 D(12,11,13,16) -117.9823 calculate D2E/DX2 analytically ! ! D64 D(15,11,13,1) -119.8357 calculate D2E/DX2 analytically ! ! D65 D(15,11,13,14) 118.0094 calculate D2E/DX2 analytically ! ! D66 D(15,11,13,16) 0.0111 calculate D2E/DX2 analytically ! ! D67 D(2,11,15,17) -139.5466 calculate D2E/DX2 analytically ! ! D68 D(12,11,15,17) 97.8779 calculate D2E/DX2 analytically ! ! D69 D(13,11,15,17) -21.2318 calculate D2E/DX2 analytically ! ! D70 D(1,13,16,17) 139.5283 calculate D2E/DX2 analytically ! ! D71 D(11,13,16,17) 21.2131 calculate D2E/DX2 analytically ! ! D72 D(14,13,16,17) -97.9006 calculate D2E/DX2 analytically ! ! D73 D(11,15,17,16) 36.1093 calculate D2E/DX2 analytically ! ! D74 D(11,15,17,18) -84.166 calculate D2E/DX2 analytically ! ! D75 D(11,15,17,19) 154.3336 calculate D2E/DX2 analytically ! ! D76 D(13,16,17,15) -36.0988 calculate D2E/DX2 analytically ! ! D77 D(13,16,17,18) 84.1728 calculate D2E/DX2 analytically ! ! D78 D(13,16,17,19) -154.3333 calculate D2E/DX2 analytically ! ! D79 D(2,20,22,1) -0.0004 calculate D2E/DX2 analytically ! ! D80 D(2,20,22,23) -178.4098 calculate D2E/DX2 analytically ! ! D81 D(21,20,22,1) 178.4309 calculate D2E/DX2 analytically ! ! D82 D(21,20,22,23) 0.0215 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 -1.886954 2.715204 2.226309 2 6 0 -2.933569 5.092471 2.287409 3 6 0 -1.833778 3.346052 0.805879 4 1 0 -0.791781 3.387177 0.477700 5 1 0 -2.373960 2.695967 0.110273 6 6 0 -2.459803 4.767284 0.842336 7 1 0 -1.732302 5.521984 0.531975 8 1 0 -3.317364 4.836864 0.165560 9 1 0 -3.403875 6.079567 2.329852 10 1 0 -1.476205 1.701028 2.217266 11 6 0 -1.710809 5.040778 3.228336 12 1 0 -2.004537 5.319625 4.248755 13 6 0 -1.081328 3.610863 3.191700 14 1 0 -1.055202 3.162437 4.193442 15 8 0 -0.658052 5.899663 2.780699 16 8 0 0.254611 3.826589 2.727853 17 6 0 0.536956 5.182201 2.994441 18 1 0 0.882519 5.307822 4.037220 19 1 0 1.301178 5.536223 2.297422 20 6 0 -3.864193 3.983158 2.737467 21 1 0 -4.890431 4.185508 3.032474 22 6 0 -3.324756 2.757917 2.705977 23 1 0 -3.863302 1.852247 2.972193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.598180 0.000000 3 C 1.555127 2.540561 0.000000 4 H 2.169928 3.281818 1.093229 0.000000 5 H 2.171440 3.285774 1.094657 1.765238 0.000000 6 C 2.540585 1.555132 1.553427 2.195439 2.198554 7 H 3.282180 2.170039 2.195450 2.333437 2.928469 8 H 3.285453 2.171377 2.198535 2.928753 2.340193 9 H 3.691979 1.094233 3.501400 4.183595 4.175643 10 H 1.094234 3.691980 2.196810 2.517463 2.497056 11 C 2.538382 1.543748 2.958972 3.338414 3.957300 12 H 3.299564 2.182103 3.972095 4.407492 4.913968 13 C 1.543768 2.538445 2.515641 2.738552 3.464553 14 H 2.182073 3.299433 3.480730 3.731841 4.316131 15 O 3.458082 2.464320 3.435575 3.410905 4.509898 16 O 2.464351 3.458459 2.878588 2.520160 3.878069 17 C 3.542802 3.542949 3.712361 3.364764 4.793038 18 H 4.203695 4.203659 4.654930 4.377481 5.731261 19 H 4.257628 4.257946 4.104814 3.508599 5.133938 20 C 2.403844 1.516308 2.873939 3.860241 3.283261 21 H 3.439850 2.281888 3.873699 4.895216 4.134080 22 C 1.516304 2.403824 2.485819 3.431785 2.765055 23 H 2.281882 3.439823 3.323152 4.244142 3.334754 6 7 8 9 10 6 C 0.000000 7 H 1.093231 0.000000 8 H 1.094659 1.765240 0.000000 9 H 2.196830 2.517422 2.497189 0.000000 10 H 3.501403 4.183957 4.175264 4.785414 0.000000 11 C 2.515708 2.739048 3.464563 2.180098 3.497317 12 H 3.480809 3.732226 4.316138 2.493561 4.183339 13 C 2.959226 3.339205 3.957330 3.497357 2.180119 14 H 3.972197 4.408205 4.913748 4.183167 2.493638 15 O 2.878513 2.520597 3.878200 2.788399 4.314553 16 O 3.436295 3.412341 4.510544 4.314955 2.788266 17 C 3.712718 3.365817 4.793497 4.095985 4.095776 18 H 4.655167 4.378344 5.731542 4.678020 4.678116 19 H 4.105304 3.509845 5.134674 4.736433 4.735926 20 C 2.485697 3.431784 2.764515 2.184714 3.343832 21 H 3.323120 4.244107 3.334367 2.508184 4.300482 22 C 2.873823 3.860345 3.282651 3.343814 2.184718 23 H 3.873440 4.895181 4.133180 4.300454 2.508189 11 12 13 14 15 11 C 0.000000 12 H 1.097855 0.000000 13 C 1.562769 2.211232 0.000000 14 H 2.211202 2.357490 1.097841 0.000000 15 O 1.430510 2.074766 2.363618 3.105798 0.000000 16 O 2.363813 3.105809 1.430533 2.074767 2.265697 17 C 2.264322 2.837495 2.264256 2.837608 1.410136 18 H 2.729644 2.894820 2.729701 2.895142 2.074243 19 H 3.191259 3.844785 3.191094 3.844773 2.050422 20 C 2.448791 2.743802 2.844165 3.268620 3.735532 21 H 3.298461 3.330757 3.855495 4.135638 4.573265 22 C 2.844141 3.268866 2.448757 2.743549 4.121584 23 H 3.855588 4.136099 3.298529 3.330686 5.166417 16 17 18 19 20 16 O 0.000000 17 C 1.410132 0.000000 18 H 2.074310 1.105704 0.000000 19 H 2.050225 1.093253 1.803979 0.000000 20 C 4.121790 4.568791 5.096604 5.411720 0.000000 21 H 5.166534 5.518276 5.966243 6.379715 1.086802 22 C 3.735559 4.568718 5.096605 5.411577 1.339104 23 H 4.573284 5.518275 5.966414 6.379565 2.143800 21 22 23 21 H 0.000000 22 C 2.143818 0.000000 23 H 2.550046 1.086803 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.813466 -1.299139 -0.049740 2 6 0 0.813801 1.299041 -0.050227 3 6 0 0.856997 -0.776483 1.414281 4 1 0 -0.010737 -1.166104 1.953152 5 1 0 1.753792 -1.170077 1.903280 6 6 0 0.857494 0.776944 1.413993 7 1 0 -0.009716 1.167333 1.953156 8 1 0 1.754792 1.170116 1.902410 9 1 0 0.841776 2.392650 -0.074398 10 1 0 0.841192 -2.392764 -0.073456 11 6 0 -0.478309 0.781351 -0.717766 12 1 0 -0.564577 1.178627 -1.737577 13 6 0 -0.478491 -0.781417 -0.717595 14 1 0 -0.564566 -1.178863 -1.737342 15 8 0 -1.643467 1.132896 0.034021 16 8 0 -1.643837 -1.132801 0.034017 17 6 0 -2.482230 0.000182 -0.009790 18 1 0 -3.084634 0.000346 -0.936985 19 1 0 -3.136255 0.000111 0.866255 20 6 0 1.966244 0.669220 -0.808113 21 1 0 2.733666 1.274511 -1.283326 22 6 0 1.966059 -0.669884 -0.807860 23 1 0 2.733509 -1.275535 -1.282567 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0484836 1.1562714 1.0539572 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 1.537228838931 -2.455016251757 -0.093994602776 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 1.537228838931 -2.455016251757 -0.093994602776 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 1.537228838931 -2.455016251757 -0.093994602776 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 1.537228838931 -2.455016251757 -0.093994602776 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 1.537861504661 2.454831351887 -0.094915439611 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 1.537861504661 2.454831351887 -0.094915439611 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 1.537861504661 2.454831351887 -0.094915439611 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 1.537861504661 2.454831351887 -0.094915439611 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 1.619490556667 -1.467340803954 2.672604218860 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 1.619490556667 -1.467340803954 2.672604218860 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 1.619490556667 -1.467340803954 2.672604218860 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 1.619490556667 -1.467340803954 2.672604218860 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 13 S 3 bf 46 - 46 -0.020290844371 -2.203616968324 3.690922733703 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 14 S 1 bf 47 - 47 -0.020290844371 -2.203616968324 3.690922733703 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 15 S 3 bf 48 - 48 3.314185868791 -2.211124271557 3.596677221996 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 16 S 1 bf 49 - 49 3.314185868791 -2.211124271557 3.596677221996 0.1612777588D+00 0.1000000000D+01 Atom C6 Shell 17 S 6 bf 50 - 50 1.620429355248 1.468210892301 2.672060139053 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 18 SP 3 bf 51 - 54 1.620429355248 1.468210892301 2.672060139053 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 19 SP 1 bf 55 - 58 1.620429355248 1.468210892301 2.672060139053 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 20 D 1 bf 59 - 64 1.620429355248 1.468210892301 2.672060139053 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 21 S 3 bf 65 - 65 -0.018359880425 2.205939796801 3.690929835312 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 22 S 1 bf 66 - 66 -0.018359880425 2.205939796801 3.690929835312 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 3.316077055472 2.211198982678 3.595033193582 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 24 S 1 bf 68 - 68 3.316077055472 2.211198982678 3.595033193582 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 25 S 3 bf 69 - 69 1.590726268486 4.521452371289 -0.140591181245 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 26 S 1 bf 70 - 70 1.590726268486 4.521452371289 -0.140591181245 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 27 S 3 bf 71 - 71 1.589622981261 -4.521669263303 -0.138811621412 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 28 S 1 bf 72 - 72 1.589622981261 -4.521669263303 -0.138811621412 0.1612777588D+00 0.1000000000D+01 Atom C11 Shell 29 S 6 bf 73 - 73 -0.903873144535 1.476540054594 -1.356380576953 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C11 Shell 30 SP 3 bf 74 - 77 -0.903873144535 1.476540054594 -1.356380576953 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C11 Shell 31 SP 1 bf 78 - 81 -0.903873144535 1.476540054594 -1.356380576953 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 32 D 1 bf 82 - 87 -0.903873144535 1.476540054594 -1.356380576953 0.8000000000D+00 0.1000000000D+01 Atom H12 Shell 33 S 3 bf 88 - 88 -1.066895533700 2.227282255561 -3.283544856458 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 34 S 1 bf 89 - 89 -1.066895533700 2.227282255561 -3.283544856458 0.1612777588D+00 0.1000000000D+01 Atom C13 Shell 35 S 6 bf 90 - 90 -0.904216739714 -1.476664776350 -1.356058673725 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C13 Shell 36 SP 3 bf 91 - 94 -0.904216739714 -1.476664776350 -1.356058673725 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C13 Shell 37 SP 1 bf 95 - 98 -0.904216739714 -1.476664776350 -1.356058673725 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 38 D 1 bf 99 - 104 -0.904216739714 -1.476664776350 -1.356058673725 0.8000000000D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 -1.066875767003 -2.227727847334 -3.283100240168 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 -1.066875767003 -2.227727847334 -3.283100240168 0.1612777588D+00 0.1000000000D+01 Atom O15 Shell 41 S 6 bf 107 - 107 -3.105703208229 2.140862768512 0.064289698912 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O15 Shell 42 SP 3 bf 108 - 111 -3.105703208229 2.140862768512 0.064289698912 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O15 Shell 43 SP 1 bf 112 - 115 -3.105703208229 2.140862768512 0.064289698912 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O15 Shell 44 D 1 bf 116 - 121 -3.105703208229 2.140862768512 0.064289698912 0.8000000000D+00 0.1000000000D+01 Atom O16 Shell 45 S 6 bf 122 - 122 -3.106402641221 -2.140684293718 0.064282079314 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O16 Shell 46 SP 3 bf 123 - 126 -3.106402641221 -2.140684293718 0.064282079314 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O16 Shell 47 SP 1 bf 127 - 130 -3.106402641221 -2.140684293718 0.064282079314 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O16 Shell 48 D 1 bf 131 - 136 -3.106402641221 -2.140684293718 0.064282079314 0.8000000000D+00 0.1000000000D+01 Atom C17 Shell 49 S 6 bf 137 - 137 -4.690734793104 0.000344238004 -0.018499620804 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C17 Shell 50 SP 3 bf 138 - 141 -4.690734793104 0.000344238004 -0.018499620804 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C17 Shell 51 SP 1 bf 142 - 145 -4.690734793104 0.000344238004 -0.018499620804 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 52 D 1 bf 146 - 151 -4.690734793104 0.000344238004 -0.018499620804 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 53 S 3 bf 152 - 152 -5.829113671668 0.000653364230 -1.770644943177 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 54 S 1 bf 153 - 153 -5.829113671668 0.000653364230 -1.770644943177 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 55 S 3 bf 154 - 154 -5.926663424223 0.000210589969 1.636984366550 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 56 S 1 bf 155 - 155 -5.926663424223 0.000210589969 1.636984366550 0.1612777588D+00 0.1000000000D+01 Atom C20 Shell 57 S 6 bf 156 - 156 3.715662756921 1.264643425984 -1.527113113226 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C20 Shell 58 SP 3 bf 157 - 160 3.715662756921 1.264643425984 -1.527113113226 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C20 Shell 59 SP 1 bf 161 - 164 3.715662756921 1.264643425984 -1.527113113226 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C20 Shell 60 D 1 bf 165 - 170 3.715662756921 1.264643425984 -1.527113113226 0.8000000000D+00 0.1000000000D+01 Atom H21 Shell 61 S 3 bf 171 - 171 5.165879400594 2.408476007667 -2.425134949012 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 62 S 1 bf 172 - 172 5.165879400594 2.408476007667 -2.425134949012 0.1612777588D+00 0.1000000000D+01 Atom C22 Shell 63 S 6 bf 173 - 173 3.715313395499 -1.265896539056 -1.526634538616 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C22 Shell 64 SP 3 bf 174 - 177 3.715313395499 -1.265896539056 -1.526634538616 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C22 Shell 65 SP 1 bf 178 - 181 3.715313395499 -1.265896539056 -1.526634538616 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C22 Shell 66 D 1 bf 182 - 187 3.715313395499 -1.265896539056 -1.526634538616 0.8000000000D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 5.165583958947 -2.410412365954 -2.423700538692 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 5.165583958947 -2.410412365954 -2.423700538692 0.1612777588D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 675.4380010897 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= 6.90D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 2\exo_Initial product_631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.588074375 A.U. after 1 cycles NFock= 1 Conv=0.55D-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= 7.54D+01 4.71D+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= 1.35D+01 9.49D-01. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.00D-01 4.18D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 2.81D-04 2.32D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 3.86D-07 9.32D-05. 53 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 2.82D-10 2.18D-06. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 1.97D-13 7.29D-08. 1 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 1.28D-16 1.74D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 402 with 72 vectors. Isotropic polarizability for W= 0.000000 88.11 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 -- -19.15228 -19.15227 -10.27708 -10.23654 -10.23637 Alpha occ. eigenvalues -- -10.19199 -10.19196 -10.18452 -10.18368 -10.17641 Alpha occ. eigenvalues -- -10.17623 -1.08577 -0.99241 -0.86134 -0.74892 Alpha occ. eigenvalues -- -0.74672 -0.73739 -0.64057 -0.61112 -0.59707 Alpha occ. eigenvalues -- -0.58525 -0.52889 -0.49675 -0.48918 -0.48380 Alpha occ. eigenvalues -- -0.46893 -0.45333 -0.42658 -0.39993 -0.39773 Alpha occ. eigenvalues -- -0.39008 -0.38206 -0.36771 -0.34783 -0.34397 Alpha occ. eigenvalues -- -0.31395 -0.30224 -0.29670 -0.26348 -0.26339 Alpha occ. eigenvalues -- -0.24474 Alpha virt. eigenvalues -- 0.01307 0.08692 0.10960 0.11927 0.13033 Alpha virt. eigenvalues -- 0.13514 0.13861 0.14565 0.15335 0.17153 Alpha virt. eigenvalues -- 0.17617 0.17778 0.18266 0.20591 0.20723 Alpha virt. eigenvalues -- 0.22047 0.23205 0.23431 0.24250 0.24578 Alpha virt. eigenvalues -- 0.24795 0.27780 0.31872 0.34512 0.38813 Alpha virt. eigenvalues -- 0.43217 0.48588 0.51094 0.52162 0.52965 Alpha virt. eigenvalues -- 0.54383 0.55780 0.58172 0.59786 0.59845 Alpha virt. eigenvalues -- 0.61003 0.62356 0.63169 0.63780 0.66714 Alpha virt. eigenvalues -- 0.67359 0.68297 0.71250 0.71431 0.75740 Alpha virt. eigenvalues -- 0.77903 0.80829 0.80865 0.83408 0.83645 Alpha virt. eigenvalues -- 0.84628 0.85216 0.85619 0.86581 0.86832 Alpha virt. eigenvalues -- 0.87955 0.88528 0.89828 0.90605 0.91312 Alpha virt. eigenvalues -- 0.94262 0.95119 0.97700 0.99827 1.04348 Alpha virt. eigenvalues -- 1.07946 1.12509 1.12558 1.16827 1.18562 Alpha virt. eigenvalues -- 1.19916 1.21401 1.23628 1.30987 1.32985 Alpha virt. eigenvalues -- 1.36189 1.42398 1.47240 1.47487 1.50902 Alpha virt. eigenvalues -- 1.55784 1.62941 1.63629 1.67938 1.68591 Alpha virt. eigenvalues -- 1.70154 1.72054 1.74477 1.75273 1.76021 Alpha virt. eigenvalues -- 1.79422 1.83406 1.85587 1.85877 1.90115 Alpha virt. eigenvalues -- 1.91495 1.93599 1.99812 2.00720 2.01706 Alpha virt. eigenvalues -- 2.02116 2.03973 2.06121 2.06160 2.10297 Alpha virt. eigenvalues -- 2.13407 2.14860 2.16591 2.16939 2.22911 Alpha virt. eigenvalues -- 2.23963 2.29053 2.33853 2.36200 2.36714 Alpha virt. eigenvalues -- 2.40174 2.41510 2.43768 2.44641 2.46906 Alpha virt. eigenvalues -- 2.49127 2.55272 2.57193 2.59916 2.66375 Alpha virt. eigenvalues -- 2.66666 2.69899 2.70392 2.72674 2.78602 Alpha virt. eigenvalues -- 2.82388 2.82846 2.87728 2.91945 2.96002 Alpha virt. eigenvalues -- 2.98979 3.18326 4.01724 4.17586 4.22888 Alpha virt. eigenvalues -- 4.26003 4.28978 4.37108 4.43406 4.55087 Alpha virt. eigenvalues -- 4.56626 4.71567 5.03263 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.15228 -19.15227 -10.27708 -10.23654 -10.23637 1 1 C 1S -0.00001 -0.00001 0.00003 0.00148 0.00142 2 2S -0.00003 -0.00003 0.00009 -0.00004 -0.00063 3 2PX -0.00004 -0.00005 -0.00004 0.00008 -0.00028 4 2PY 0.00000 -0.00002 0.00003 -0.00006 -0.00006 5 2PZ 0.00003 0.00001 0.00005 -0.00001 -0.00024 6 3S 0.00103 0.00053 -0.00022 0.00195 0.00780 7 3PX 0.00009 0.00006 0.00022 -0.00129 -0.00278 8 3PY 0.00042 0.00024 -0.00038 0.00034 0.00269 9 3PZ -0.00009 -0.00026 -0.00056 -0.00026 0.00006 10 4XX -0.00002 -0.00002 0.00001 -0.00022 -0.00015 11 4YY 0.00001 -0.00001 0.00002 -0.00007 -0.00024 12 4ZZ 0.00001 -0.00001 0.00002 -0.00017 -0.00026 13 4XY 0.00002 0.00001 0.00002 0.00002 -0.00007 14 4XZ -0.00001 0.00001 0.00001 -0.00006 -0.00009 15 4YZ 0.00001 -0.00001 -0.00002 0.00003 0.00002 16 2 C 1S 0.00000 -0.00001 0.00003 0.00155 -0.00135 17 2S 0.00001 -0.00004 0.00009 -0.00007 0.00063 18 2PX 0.00001 -0.00006 -0.00004 0.00006 0.00029 19 2PY 0.00001 0.00001 -0.00003 0.00007 -0.00005 20 2PZ -0.00002 0.00003 0.00005 -0.00002 0.00024 21 3S -0.00057 0.00101 -0.00022 0.00236 -0.00769 22 3PX -0.00004 0.00010 0.00022 -0.00143 0.00271 23 3PY 0.00022 -0.00043 0.00038 -0.00049 0.00267 24 3PZ -0.00007 -0.00027 -0.00056 -0.00026 -0.00008 25 4XX 0.00000 -0.00003 0.00001 -0.00023 0.00014 26 4YY -0.00001 0.00000 0.00002 -0.00008 0.00024 27 4ZZ -0.00001 0.00000 0.00002 -0.00018 0.00025 28 4XY 0.00001 -0.00002 -0.00002 -0.00001 -0.00007 29 4XZ 0.00001 0.00000 0.00001 -0.00007 0.00009 30 4YZ 0.00001 0.00000 0.00002 -0.00003 0.00001 31 3 C 1S 0.00002 -0.00001 0.00000 -0.00012 -0.00017 32 2S 0.00005 -0.00005 0.00000 -0.00025 -0.00048 33 2PX -0.00008 -0.00003 0.00002 0.00017 0.00017 34 2PY 0.00001 0.00000 -0.00002 -0.00009 0.00004 35 2PZ -0.00005 -0.00001 -0.00003 0.00012 0.00026 36 3S -0.00035 0.00035 0.00030 0.00031 0.00070 37 3PX 0.00033 -0.00007 -0.00008 -0.00076 -0.00174 38 3PY -0.00034 0.00000 -0.00004 0.00019 0.00109 39 3PZ 0.00049 0.00002 -0.00021 -0.00034 -0.00014 40 4XX 0.00006 0.00000 -0.00001 -0.00009 -0.00009 41 4YY 0.00002 0.00000 0.00001 -0.00011 -0.00015 42 4ZZ 0.00000 -0.00002 0.00003 -0.00007 -0.00018 43 4XY 0.00000 -0.00002 0.00002 0.00002 -0.00009 44 4XZ 0.00003 0.00001 0.00000 0.00005 0.00006 45 4YZ 0.00001 -0.00001 0.00001 0.00002 -0.00007 46 4 H 1S 0.00015 0.00002 -0.00006 -0.00006 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0.00000 178 3S -0.01256 0.00000 0.00996 0.00000 -0.00173 179 3PX 0.00000 0.03329 0.00000 0.00000 0.00000 180 3PY 0.00996 0.00000 0.00078 0.00000 -0.00148 181 3PZ 0.00000 0.00000 0.00000 0.06736 0.00000 182 4XX -0.00173 0.00000 -0.00148 0.00000 0.00003 183 4YY 0.00370 0.00000 0.00071 0.00000 -0.00003 184 4ZZ -0.00116 0.00000 -0.00114 0.00000 0.00001 185 4XY 0.00000 0.00096 0.00000 0.00000 0.00000 186 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4YZ 0.00000 0.00000 0.00000 0.00137 0.00000 188 23 H 1S -0.00327 -0.00018 -0.00351 -0.00006 0.00000 189 2S -0.01123 -0.00164 -0.01328 -0.00041 0.00021 166 167 168 169 170 166 4YY 0.00087 167 4ZZ -0.00002 0.00080 168 4XY 0.00000 0.00000 0.00138 169 4XZ 0.00000 0.00000 0.00000 0.00060 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00094 171 21 H 1S -0.00055 -0.00041 0.00280 0.00127 0.00108 172 2S -0.00080 0.00015 0.00062 0.00020 0.00024 173 22 C 1S -0.00033 0.00000 0.00000 0.00000 0.00000 174 2S 0.00363 -0.00055 0.00000 0.00000 0.00000 175 2PX 0.00000 0.00000 0.00270 0.00000 0.00000 176 2PY 0.00205 -0.00124 0.00000 0.00000 0.00000 177 2PZ 0.00000 0.00000 0.00000 0.00000 0.00269 178 3S 0.00370 -0.00116 0.00000 0.00000 0.00000 179 3PX 0.00000 0.00000 0.00096 0.00000 0.00000 180 3PY 0.00071 -0.00114 0.00000 0.00000 0.00000 181 3PZ 0.00000 0.00000 0.00000 0.00000 0.00137 182 4XX -0.00003 0.00001 0.00000 0.00000 0.00000 183 4YY -0.00004 -0.00005 0.00000 0.00000 0.00000 184 4ZZ -0.00005 0.00003 0.00000 0.00000 0.00000 185 4XY 0.00000 0.00000 -0.00025 0.00000 0.00000 186 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 188 23 H 1S 0.00002 0.00000 0.00006 0.00000 0.00002 189 2S -0.00018 0.00014 0.00028 0.00001 0.00010 171 172 173 174 175 171 21 H 1S 0.21539 172 2S 0.11174 0.15414 173 22 C 1S 0.00000 0.00022 2.05399 174 2S -0.00020 -0.00295 -0.01375 0.32485 175 2PX -0.00009 -0.00177 0.00000 0.00000 0.38499 176 2PY -0.00061 -0.00806 0.00000 0.00000 0.00000 177 2PZ -0.00004 -0.00064 0.00000 0.00000 0.00000 178 3S -0.00327 -0.01123 -0.03155 0.21537 0.00000 179 3PX -0.00018 -0.00164 0.00000 0.00000 0.09336 180 3PY -0.00351 -0.01327 0.00000 0.00000 0.00000 181 3PZ -0.00006 -0.00042 0.00000 0.00000 0.00000 182 4XX 0.00000 0.00021 -0.00133 -0.00280 0.00000 183 4YY 0.00002 -0.00018 -0.00139 -0.00113 0.00000 184 4ZZ 0.00000 0.00014 -0.00104 -0.00812 0.00000 185 4XY 0.00006 0.00028 0.00000 0.00000 0.00000 186 4XZ 0.00000 0.00001 0.00000 0.00000 0.00000 187 4YZ 0.00002 0.00010 0.00000 0.00000 0.00000 188 23 H 1S -0.00001 -0.00081 -0.00206 0.03206 0.04825 189 2S -0.00081 -0.00497 -0.00149 0.01448 0.03135 176 177 178 179 180 176 2PY 0.42576 177 2PZ 0.00000 0.35496 178 3S 0.00000 0.00000 0.26855 179 3PX 0.00000 0.00000 0.00000 0.08645 180 3PY 0.07825 0.00000 0.00000 0.00000 0.05826 181 3PZ 0.00000 0.11701 0.00000 0.00000 0.00000 182 4XX 0.00000 0.00000 -0.00094 0.00000 0.00000 183 4YY 0.00000 0.00000 -0.00163 0.00000 0.00000 184 4ZZ 0.00000 0.00000 -0.00466 0.00000 0.00000 185 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.03092 0.01845 0.04364 0.02133 0.01325 189 2S 0.01921 0.01186 0.03248 0.02072 0.00970 181 182 183 184 185 181 3PZ 0.13273 182 4XX 0.00000 0.00092 183 4YY 0.00000 -0.00011 0.00087 184 4ZZ 0.00000 0.00010 -0.00002 0.00080 185 4XY 0.00000 0.00000 0.00000 0.00000 0.00138 186 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00803 0.00108 -0.00055 -0.00041 0.00280 189 2S 0.00751 0.00164 -0.00079 0.00015 0.00062 186 187 188 189 186 4XZ 0.00060 187 4YZ 0.00000 0.00094 188 23 H 1S 0.00126 0.00108 0.21539 189 2S 0.00020 0.00024 0.11174 0.15414 Gross orbital populations: 1 1 1 C 1S 1.99293 2 2S 0.68145 3 2PX 0.68618 4 2PY 0.72341 5 2PZ 0.68926 6 3S 0.59682 7 3PX 0.23169 8 3PY 0.29365 9 3PZ 0.23885 10 4XX -0.00466 11 4YY 0.01097 12 4ZZ -0.00452 13 4XY 0.00597 14 4XZ 0.01041 15 4YZ 0.00602 16 2 C 1S 1.99293 17 2S 0.68145 18 2PX 0.68618 19 2PY 0.72341 20 2PZ 0.68926 21 3S 0.59681 22 3PX 0.23168 23 3PY 0.29364 24 3PZ 0.23886 25 4XX -0.00466 26 4YY 0.01097 27 4ZZ -0.00452 28 4XY 0.00598 29 4XZ 0.01041 30 4YZ 0.00602 31 3 C 1S 1.99221 32 2S 0.68141 33 2PX 0.73083 34 2PY 0.68440 35 2PZ 0.68281 36 3S 0.58800 37 3PX 0.33209 38 3PY 0.27449 39 3PZ 0.27840 40 4XX 0.00626 41 4YY -0.00224 42 4ZZ -0.00206 43 4XY 0.00712 44 4XZ 0.00953 45 4YZ 0.00708 46 4 H 1S 0.52871 47 2S 0.31419 48 5 H 1S 0.53235 49 2S 0.33176 50 6 C 1S 1.99221 51 2S 0.68142 52 2PX 0.73081 53 2PY 0.68441 54 2PZ 0.68280 55 3S 0.58799 56 3PX 0.33207 57 3PY 0.27452 58 3PZ 0.27838 59 4XX 0.00626 60 4YY -0.00224 61 4ZZ -0.00206 62 4XY 0.00712 63 4XZ 0.00953 64 4YZ 0.00708 65 7 H 1S 0.52871 66 2S 0.31420 67 8 H 1S 0.53235 68 2S 0.33176 69 9 H 1S 0.53485 70 2S 0.33469 71 10 H 1S 0.53484 72 2S 0.33469 73 11 C 1S 1.99267 74 2S 0.69845 75 2PX 0.62363 76 2PY 0.70481 77 2PZ 0.69561 78 3S 0.47621 79 3PX 0.15607 80 3PY 0.24017 81 3PZ 0.23501 82 4XX 0.00403 83 4YY -0.00073 84 4ZZ 0.00882 85 4XY 0.01041 86 4XZ 0.01522 87 4YZ 0.00805 88 12 H 1S 0.53922 89 2S 0.33181 90 13 C 1S 1.99267 91 2S 0.69845 92 2PX 0.62358 93 2PY 0.70483 94 2PZ 0.69563 95 3S 0.47620 96 3PX 0.15606 97 3PY 0.24019 98 3PZ 0.23503 99 4XX 0.00403 100 4YY -0.00073 101 4ZZ 0.00881 102 4XY 0.01041 103 4XZ 0.01522 104 4YZ 0.00805 105 14 H 1S 0.53923 106 2S 0.33180 107 15 O 1S 1.99236 108 2S 0.89408 109 2PX 0.86522 110 2PY 0.97340 111 2PZ 1.07539 112 3S 1.02918 113 3PX 0.45749 114 3PY 0.56612 115 3PZ 0.63705 116 4XX 0.00531 117 4YY -0.00346 118 4ZZ -0.01214 119 4XY 0.00844 120 4XZ 0.00597 121 4YZ 0.00484 122 16 O 1S 1.99236 123 2S 0.89409 124 2PX 0.86523 125 2PY 0.97333 126 2PZ 1.07543 127 3S 1.02921 128 3PX 0.45752 129 3PY 0.56605 130 3PZ 0.63708 131 4XX 0.00531 132 4YY -0.00346 133 4ZZ -0.01215 134 4XY 0.00844 135 4XZ 0.00597 136 4YZ 0.00484 137 17 C 1S 1.99196 138 2S 0.70755 139 2PX 0.66836 140 2PY 0.54682 141 2PZ 0.77747 142 3S 0.44784 143 3PX 0.17456 144 3PY 0.11078 145 3PZ 0.30235 146 4XX 0.00368 147 4YY 0.00540 148 4ZZ 0.00726 149 4XY 0.02734 150 4XZ 0.02376 151 4YZ 0.01191 152 18 H 1S 0.54101 153 2S 0.34110 154 19 H 1S 0.54030 155 2S 0.30750 156 20 C 1S 1.99208 157 2S 0.70495 158 2PX 0.67748 159 2PY 0.76733 160 2PZ 0.61174 161 3S 0.52881 162 3PX 0.26933 163 3PY 0.19702 164 3PZ 0.36044 165 4XX -0.00214 166 4YY 0.00284 167 4ZZ -0.01633 168 4XY 0.01185 169 4XZ 0.00462 170 4YZ 0.00804 171 21 H 1S 0.53041 172 2S 0.33911 173 22 C 1S 1.99208 174 2S 0.70495 175 2PX 0.67750 176 2PY 0.76734 177 2PZ 0.61172 178 3S 0.52881 179 3PX 0.26927 180 3PY 0.19703 181 3PZ 0.36048 182 4XX -0.00213 183 4YY 0.00284 184 4ZZ -0.01633 185 4XY 0.01185 186 4XZ 0.00461 187 4YZ 0.00803 188 23 H 1S 0.53041 189 2S 0.33912 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.031769 0.000469 0.351312 -0.031333 -0.032997 -0.039091 2 C 0.000469 5.031733 -0.039099 0.000513 0.001273 0.351306 3 C 0.351312 -0.039099 5.069580 0.363134 0.366618 0.361951 4 H -0.031333 0.000513 0.363134 0.571568 -0.035788 -0.029599 5 H -0.032997 0.001273 0.366618 -0.035788 0.601942 -0.031273 6 C -0.039091 0.351306 0.361951 -0.029599 -0.031273 5.069544 7 H 0.000518 -0.031309 -0.029596 -0.008232 0.004243 0.363134 8 H 0.001268 -0.033010 -0.031274 0.004244 -0.010889 0.366615 9 H 0.000046 0.369475 0.005055 -0.000138 -0.000150 -0.040055 10 H 0.369478 0.000047 -0.040057 -0.001089 -0.002680 0.005056 11 C -0.027512 0.358389 -0.027049 0.002255 0.000229 -0.028266 12 H 0.003776 -0.061120 0.000193 -0.000016 0.000013 0.006483 13 C 0.358364 -0.027519 -0.028267 -0.010956 0.004858 -0.027042 14 H -0.061127 0.003775 0.006483 0.000369 -0.000132 0.000193 15 O 0.000108 -0.041996 0.001314 -0.000038 0.000003 -0.004338 16 O -0.041994 0.000113 -0.004355 0.012665 0.000343 0.001310 17 C 0.004043 0.004046 0.001022 -0.000151 0.000002 0.001021 18 H -0.000549 -0.000549 0.000070 0.000090 0.000001 0.000071 19 H -0.000026 -0.000027 0.000031 -0.000262 -0.000005 0.000030 20 C -0.049688 0.359064 -0.032985 0.001036 0.002261 -0.027068 21 H 0.005526 -0.042995 -0.000248 0.000017 -0.000013 0.003568 22 C 0.359051 -0.049695 -0.027069 0.004783 -0.004231 -0.032996 23 H -0.042993 0.005526 0.003568 -0.000177 0.000483 -0.000248 7 8 9 10 11 12 1 C 0.000518 0.001268 0.000046 0.369478 -0.027512 0.003776 2 C -0.031309 -0.033010 0.369475 0.000047 0.358389 -0.061120 3 C -0.029596 -0.031274 0.005055 -0.040057 -0.027049 0.000193 4 H -0.008232 0.004244 -0.000138 -0.001089 0.002255 -0.000016 5 H 0.004243 -0.010889 -0.000150 -0.002680 0.000229 0.000013 6 C 0.363134 0.366615 -0.040055 0.005056 -0.028266 0.006483 7 H 0.571571 -0.035790 -0.001092 -0.000138 -0.010947 0.000368 8 H -0.035790 0.601958 -0.002675 -0.000150 0.004859 -0.000132 9 H -0.001092 -0.002675 0.610740 0.000002 -0.036878 -0.005539 10 H -0.000138 -0.000150 0.000002 0.610741 0.005471 -0.000188 11 C -0.010947 0.004859 -0.036878 0.005471 4.934323 0.365889 12 H 0.000368 -0.000132 -0.005539 -0.000188 0.365889 0.644604 13 C 0.002253 0.000228 0.005471 -0.036880 0.311124 -0.049036 14 H -0.000016 0.000013 -0.000188 -0.005538 -0.049034 -0.004469 15 O 0.012646 0.000343 0.000522 -0.000089 0.220254 -0.044884 16 O -0.000039 0.000003 -0.000089 0.000523 -0.037591 0.001679 17 C -0.000151 0.000002 -0.000321 -0.000321 -0.061684 0.003874 18 H 0.000089 0.000001 -0.000015 -0.000015 -0.007688 0.005068 19 H -0.000261 -0.000005 0.000013 0.000013 0.006389 -0.000487 20 C 0.004781 -0.004234 -0.035355 0.006681 -0.036768 0.003028 21 H -0.000177 0.000484 -0.005850 -0.000129 0.002623 0.000360 22 C 0.001037 0.002264 0.006681 -0.035354 -0.020017 0.001564 23 H 0.000017 -0.000013 -0.000129 -0.005850 0.000041 -0.000001 13 14 15 16 17 18 1 C 0.358364 -0.061127 0.000108 -0.041994 0.004043 -0.000549 2 C -0.027519 0.003775 -0.041996 0.000113 0.004046 -0.000549 3 C -0.028267 0.006483 0.001314 -0.004355 0.001022 0.000070 4 H -0.010956 0.000369 -0.000038 0.012665 -0.000151 0.000090 5 H 0.004858 -0.000132 0.000003 0.000343 0.000002 0.000001 6 C -0.027042 0.000193 -0.004338 0.001310 0.001021 0.000071 7 H 0.002253 -0.000016 0.012646 -0.000039 -0.000151 0.000089 8 H 0.000228 0.000013 0.000343 0.000003 0.000002 0.000001 9 H 0.005471 -0.000188 0.000522 -0.000089 -0.000321 -0.000015 10 H -0.036880 -0.005538 -0.000089 0.000523 -0.000321 -0.000015 11 C 0.311124 -0.049034 0.220254 -0.037591 -0.061684 -0.007688 12 H -0.049036 -0.004469 -0.044884 0.001679 0.003874 0.005068 13 C 4.934360 0.365888 -0.037610 0.220267 -0.061682 -0.007685 14 H 0.365888 0.644599 0.001682 -0.044885 0.003879 0.005065 15 O -0.037610 0.001682 8.266578 -0.059275 0.260613 -0.049755 16 O 0.220267 -0.044885 -0.059275 8.266586 0.260573 -0.049745 17 C -0.061682 0.003879 0.260613 0.260573 4.658735 0.360619 18 H -0.007685 0.005065 -0.049755 -0.049745 0.360619 0.688936 19 H 0.006390 -0.000487 -0.029796 -0.029811 0.373100 -0.061968 20 C -0.020017 0.001564 0.002164 0.000830 -0.000092 0.000034 21 H 0.000041 -0.000001 -0.000049 0.000003 0.000002 0.000000 22 C -0.036761 0.003030 0.000830 0.002163 -0.000091 0.000034 23 H 0.002623 0.000361 0.000003 -0.000049 0.000002 0.000000 19 20 21 22 23 1 C -0.000026 -0.049688 0.005526 0.359051 -0.042993 2 C -0.000027 0.359064 -0.042995 -0.049695 0.005526 3 C 0.000031 -0.032985 -0.000248 -0.027069 0.003568 4 H -0.000262 0.001036 0.000017 0.004783 -0.000177 5 H -0.000005 0.002261 -0.000013 -0.004231 0.000483 6 C 0.000030 -0.027068 0.003568 -0.032996 -0.000248 7 H -0.000261 0.004781 -0.000177 0.001037 0.000017 8 H -0.000005 -0.004234 0.000484 0.002264 -0.000013 9 H 0.000013 -0.035355 -0.005850 0.006681 -0.000129 10 H 0.000013 0.006681 -0.000129 -0.035354 -0.005850 11 C 0.006389 -0.036768 0.002623 -0.020017 0.000041 12 H -0.000487 0.003028 0.000360 0.001564 -0.000001 13 C 0.006390 -0.020017 0.000041 -0.036761 0.002623 14 H -0.000487 0.001564 -0.000001 0.003030 0.000361 15 O -0.029796 0.002164 -0.000049 0.000830 0.000003 16 O -0.029811 0.000830 0.000003 0.002163 -0.000049 17 C 0.373100 -0.000092 0.000002 -0.000091 0.000002 18 H -0.061968 0.000034 0.000000 0.000034 0.000000 19 H 0.584972 0.000002 0.000000 0.000002 0.000000 20 C 0.000002 4.967338 0.366994 0.655525 -0.047040 21 H 0.000000 0.366994 0.593004 -0.047038 -0.006595 22 C 0.000002 0.655525 -0.047038 4.967342 0.366993 23 H 0.000000 -0.047040 -0.006595 0.366993 0.593008 Mulliken charges: 1 1 C -0.158416 2 C -0.158412 3 C -0.270334 4 H 0.157106 5 H 0.135889 6 C -0.270305 7 H 0.157092 8 H 0.135889 9 H 0.130469 10 H 0.130469 11 C 0.131587 12 H 0.128972 13 C 0.131590 14 H 0.128975 15 O -0.499229 16 O -0.499225 17 C 0.192960 18 H 0.117892 19 H 0.152194 20 C -0.118056 21 H 0.130473 22 C -0.118048 23 H 0.130470 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.027948 2 C -0.027943 3 C 0.022661 6 C 0.022676 11 C 0.260559 13 C 0.260565 15 O -0.499229 16 O -0.499225 17 C 0.463046 20 C 0.012416 22 C 0.012422 APT charges: 1 1 C 0.068117 2 C 0.068136 3 C 0.073676 4 H -0.010567 5 H -0.043003 6 C 0.073709 7 H -0.010598 8 H -0.043002 9 H -0.048071 10 H -0.048068 11 C 0.416493 12 H -0.084165 13 C 0.416458 14 H -0.084147 15 O -0.700915 16 O -0.700892 17 C 0.872255 18 H -0.125453 19 H -0.045790 20 C -0.029372 21 H 0.007287 22 C -0.029367 23 H 0.007281 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.020049 2 C 0.020065 3 C 0.020106 6 C 0.020109 11 C 0.332328 13 C 0.332311 15 O -0.700915 16 O -0.700892 17 C 0.701011 20 C -0.022085 22 C -0.022087 Electronic spatial extent (au): = 1343.8516 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.8125 Y= 0.0002 Z= -0.8193 Tot= 1.1538 Quadrupole moment (field-independent basis, Debye-Ang): XX= -62.3931 YY= -66.6232 ZZ= -63.8145 XY= -0.0009 XZ= -0.2785 YZ= -0.0010 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.8839 YY= -2.3463 ZZ= 0.4624 XY= -0.0009 XZ= -0.2785 YZ= -0.0010 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -24.3991 YYY= -0.0023 ZZZ= 1.2607 XYY= 8.3524 XXY= 0.0032 XXZ= -1.2304 XZZ= -6.8430 YZZ= 0.0022 YYZ= -2.5737 XYZ= -0.0012 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -885.3566 YYYY= -445.0001 ZZZZ= -377.4589 XXXY= -0.0106 XXXZ= -20.0439 YYYX= -0.0024 YYYZ= -0.0019 ZZZX= 0.4550 ZZZY= -0.0034 XXYY= -240.4081 XXZZ= -208.1199 YYZZ= -134.8974 XXYZ= -0.0034 YYXZ= -3.1072 ZZXY= 0.0012 N-N= 6.754380010897D+02 E-N=-2.516191448214D+03 KE= 4.960214908816D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.152279 29.025822 2 O -19.152273 29.026170 3 O -10.277083 15.888337 4 O -10.236542 15.886460 5 O -10.236369 15.895504 6 O -10.191986 15.895079 7 O -10.191957 15.885877 8 O -10.184521 15.874798 9 O -10.183676 15.888935 10 O -10.176409 15.882546 11 O -10.176226 15.889133 12 O -1.085775 2.263709 13 O -0.992411 2.734437 14 O -0.861341 1.367891 15 O -0.748918 1.507276 16 O -0.746716 1.642452 17 O -0.737390 1.453236 18 O -0.640571 1.738815 19 O -0.611115 1.581722 20 O -0.597070 1.470291 21 O -0.585249 1.470896 22 O -0.528887 1.026739 23 O -0.496753 1.205184 24 O -0.489177 1.560011 25 O -0.483797 1.403687 26 O -0.468935 1.240773 27 O -0.453332 1.535191 28 O -0.426579 1.241462 29 O -0.399934 1.356490 30 O -0.397725 1.310167 31 O -0.390075 1.213595 32 O -0.382060 1.287821 33 O -0.367707 1.501764 34 O -0.347827 1.590743 35 O -0.343973 2.121697 36 O -0.313946 1.702071 37 O -0.302237 1.396277 38 O -0.296697 1.563483 39 O -0.263480 1.895603 40 O -0.263388 2.153396 41 O -0.244743 1.435205 42 V 0.013073 1.415715 43 V 0.086922 0.940368 44 V 0.109599 1.178947 45 V 0.119267 1.008439 46 V 0.130330 1.011355 47 V 0.135140 1.854385 48 V 0.138610 1.631783 49 V 0.145645 1.035873 50 V 0.153347 1.208915 51 V 0.171528 1.200930 52 V 0.176165 1.346188 53 V 0.177781 1.406483 54 V 0.182658 1.379276 55 V 0.205912 1.421352 56 V 0.207229 1.235530 57 V 0.220471 1.762746 58 V 0.232047 1.364934 59 V 0.234308 1.875268 60 V 0.242502 2.272986 61 V 0.245784 1.487959 62 V 0.247950 1.512212 63 V 0.277801 1.748553 64 V 0.318716 2.441410 65 V 0.345116 1.873385 66 V 0.388126 1.966757 67 V 0.432171 2.248076 68 V 0.485881 1.687754 69 V 0.510936 1.930227 70 V 0.521621 1.751025 71 V 0.529652 1.838991 72 V 0.543832 2.633251 73 V 0.557804 1.930228 74 V 0.581723 2.421447 75 V 0.597862 2.331296 76 V 0.598449 2.409848 77 V 0.610034 2.330594 78 V 0.623562 2.112388 79 V 0.631691 2.331451 80 V 0.637800 2.561422 81 V 0.667139 2.362667 82 V 0.673590 2.440651 83 V 0.682974 2.705118 84 V 0.712502 2.263777 85 V 0.714314 2.425749 86 V 0.757397 2.295894 87 V 0.779033 2.126442 88 V 0.808289 2.692170 89 V 0.808651 2.379090 90 V 0.834084 2.629398 91 V 0.836449 2.166415 92 V 0.846278 2.863332 93 V 0.852163 2.707783 94 V 0.856186 2.540787 95 V 0.865806 2.617727 96 V 0.868324 2.603409 97 V 0.879548 2.623424 98 V 0.885280 2.578189 99 V 0.898283 2.670408 100 V 0.906050 2.618020 101 V 0.913116 2.609524 102 V 0.942624 2.742260 103 V 0.951188 2.812299 104 V 0.977004 2.617425 105 V 0.998269 2.502390 106 V 1.043482 2.828432 107 V 1.079457 2.384735 108 V 1.125095 2.682221 109 V 1.125585 2.992793 110 V 1.168266 2.609924 111 V 1.185623 2.318123 112 V 1.199158 2.447382 113 V 1.214009 2.275312 114 V 1.236283 2.530782 115 V 1.309873 2.769426 116 V 1.329854 2.541189 117 V 1.361887 2.983104 118 V 1.423985 2.789460 119 V 1.472398 2.615764 120 V 1.474871 2.621652 121 V 1.509021 2.700866 122 V 1.557844 2.821162 123 V 1.629413 2.780205 124 V 1.636288 2.814636 125 V 1.679377 2.866659 126 V 1.685912 2.923144 127 V 1.701536 2.992454 128 V 1.720543 3.065725 129 V 1.744765 2.953939 130 V 1.752733 3.061524 131 V 1.760209 3.004641 132 V 1.794224 2.997417 133 V 1.834062 3.172071 134 V 1.855871 3.466035 135 V 1.858768 3.071027 136 V 1.901150 3.352509 137 V 1.914948 3.411461 138 V 1.935990 3.409172 139 V 1.998115 3.401876 140 V 2.007200 3.511799 141 V 2.017062 3.500499 142 V 2.021160 3.857275 143 V 2.039730 3.581758 144 V 2.061212 3.758303 145 V 2.061604 3.479366 146 V 2.102975 3.503357 147 V 2.134067 3.545376 148 V 2.148596 3.633373 149 V 2.165915 3.894909 150 V 2.169390 3.493682 151 V 2.229110 3.726883 152 V 2.239627 3.712409 153 V 2.290529 3.851821 154 V 2.338529 3.716631 155 V 2.361999 3.699202 156 V 2.367143 3.739270 157 V 2.401738 3.829740 158 V 2.415100 3.807165 159 V 2.437682 3.929828 160 V 2.446408 3.869617 161 V 2.469062 3.901858 162 V 2.491265 3.953168 163 V 2.552717 4.044625 164 V 2.571929 4.058473 165 V 2.599159 4.174856 166 V 2.663751 4.164623 167 V 2.666660 4.255677 168 V 2.698992 4.175856 169 V 2.703924 4.389768 170 V 2.726738 4.272057 171 V 2.786016 4.481988 172 V 2.823880 4.274117 173 V 2.828456 4.417682 174 V 2.877283 4.592303 175 V 2.919448 4.586644 176 V 2.960018 4.709839 177 V 2.989793 4.616660 178 V 3.183255 5.071854 179 V 4.017236 10.857955 180 V 4.175863 10.149051 181 V 4.228878 10.695520 182 V 4.260032 10.373213 183 V 4.289779 10.279105 184 V 4.371084 10.425510 185 V 4.434063 10.629538 186 V 4.550872 10.555231 187 V 4.566256 10.653930 188 V 4.715673 11.125946 189 V 5.032633 12.104846 Total kinetic energy from orbitals= 4.960214908816D+02 Exact polarizability: 97.207 0.000 87.205 -4.819 -0.003 79.924 Approx polarizability: 129.764 0.003 142.165 -9.948 -0.005 115.924 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 --- -8.6351 -3.3262 -2.1966 -0.0006 -0.0004 0.0005 Low frequencies --- 85.4994 182.1727 253.7807 Diagonal vibrational polarizability: 9.6217620 8.9431621 6.0144085 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 -- 85.4964 182.1724 253.7796 Red. masses -- 4.2438 2.4917 1.9657 Frc consts -- 0.0183 0.0487 0.0746 IR Inten -- 1.3165 1.6933 0.5475 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 0.07 0.01 0.00 0.05 -0.01 -0.01 0.02 2 6 0.03 0.03 -0.07 0.01 0.00 0.05 0.01 -0.01 -0.02 3 6 -0.12 0.12 0.04 0.12 0.00 0.04 0.16 0.03 0.01 4 1 -0.26 0.28 -0.06 0.16 0.01 0.11 0.37 -0.15 0.23 5 1 -0.26 0.00 0.19 0.16 0.00 -0.03 0.36 0.23 -0.20 6 6 0.12 0.12 -0.04 0.12 0.00 0.04 -0.16 0.03 -0.01 7 1 0.26 0.28 0.06 0.16 0.00 0.11 -0.37 -0.15 -0.23 8 1 0.26 0.00 -0.19 0.16 0.00 -0.03 -0.36 0.23 0.20 9 1 0.06 0.03 -0.14 0.01 0.00 0.05 0.03 -0.01 -0.05 10 1 -0.06 0.03 0.14 0.01 0.00 0.05 -0.03 -0.01 0.05 11 6 -0.02 0.02 0.06 -0.01 0.01 0.08 0.00 0.00 0.00 12 1 -0.18 0.09 0.10 0.00 -0.01 0.07 -0.06 0.01 0.01 13 6 0.02 0.02 -0.06 -0.01 -0.01 0.08 0.00 0.00 0.00 14 1 0.18 0.09 -0.10 0.00 0.01 0.07 0.06 0.01 -0.01 15 8 0.06 -0.10 0.24 -0.04 -0.01 0.04 0.05 -0.01 0.09 16 8 -0.06 -0.10 -0.24 -0.04 0.01 0.04 -0.05 -0.01 -0.09 17 6 0.00 -0.03 0.00 -0.05 0.00 -0.25 0.00 0.04 0.00 18 1 0.00 0.20 0.00 0.29 0.00 -0.47 0.00 0.14 0.00 19 1 0.00 -0.18 0.00 -0.36 0.00 -0.48 0.00 0.01 0.00 20 6 0.00 -0.04 -0.06 -0.05 0.00 -0.05 0.02 -0.04 0.01 21 1 0.01 -0.09 -0.10 -0.10 0.00 -0.13 0.03 -0.06 0.02 22 6 0.00 -0.04 0.06 -0.05 0.00 -0.05 -0.02 -0.04 -0.01 23 1 -0.01 -0.09 0.10 -0.10 0.00 -0.13 -0.03 -0.06 -0.02 4 5 6 A A A Frequencies -- 298.1854 349.0765 355.3470 Red. masses -- 3.2954 2.4297 4.3724 Frc consts -- 0.1726 0.1744 0.3253 IR Inten -- 8.8350 0.7295 2.6280 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.08 -0.04 0.00 -0.07 -0.08 0.02 -0.02 2 6 0.00 0.01 -0.08 -0.04 0.00 -0.07 0.08 0.02 0.02 3 6 -0.15 0.00 -0.08 0.10 0.00 -0.08 0.01 0.03 -0.01 4 1 -0.22 0.00 -0.19 0.18 0.00 0.05 0.08 0.01 0.08 5 1 -0.22 0.01 0.04 0.17 0.00 -0.20 0.07 0.05 -0.12 6 6 -0.15 0.00 -0.08 0.10 0.00 -0.08 -0.01 0.03 0.01 7 1 -0.22 0.00 -0.19 0.18 0.00 0.05 -0.08 0.01 -0.08 8 1 -0.21 -0.01 0.04 0.17 0.00 -0.20 -0.07 0.05 0.12 9 1 0.01 0.01 -0.08 -0.05 0.00 -0.09 0.31 0.02 -0.01 10 1 0.01 -0.01 -0.08 -0.05 0.00 -0.09 -0.31 0.02 0.01 11 6 -0.01 0.01 0.00 -0.08 -0.01 -0.02 -0.05 0.19 0.06 12 1 -0.17 0.02 0.01 -0.12 0.00 -0.02 -0.04 0.27 0.09 13 6 -0.01 -0.01 0.00 -0.08 0.01 -0.02 0.05 0.19 -0.06 14 1 -0.17 -0.02 0.01 -0.12 0.00 -0.02 0.04 0.27 -0.09 15 8 0.09 -0.03 0.19 -0.06 -0.01 0.03 -0.20 0.02 -0.02 16 8 0.09 0.03 0.19 -0.06 0.01 0.03 0.20 0.02 0.02 17 6 0.07 0.00 -0.10 -0.07 0.00 -0.01 0.00 -0.18 0.00 18 1 0.42 0.00 -0.33 -0.03 0.00 -0.04 0.00 -0.29 0.00 19 1 -0.24 0.00 -0.33 -0.11 0.00 -0.04 0.00 -0.29 0.00 20 6 0.04 0.00 0.00 0.10 0.00 0.13 0.02 -0.17 -0.01 21 1 0.09 0.00 0.07 0.30 0.00 0.46 0.06 -0.23 -0.03 22 6 0.04 0.00 0.00 0.10 0.00 0.13 -0.02 -0.17 0.01 23 1 0.09 0.00 0.07 0.30 0.00 0.46 -0.06 -0.23 0.03 7 8 9 A A A Frequencies -- 401.6507 490.1939 589.2742 Red. masses -- 4.2859 4.0545 4.2827 Frc consts -- 0.4074 0.5740 0.8762 IR Inten -- 0.0262 0.9953 0.0606 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.04 -0.09 -0.17 -0.04 0.01 0.19 -0.10 -0.04 2 6 0.11 0.04 0.09 -0.17 0.04 0.01 -0.19 -0.10 0.04 3 6 -0.03 0.16 -0.08 0.04 0.00 0.00 0.03 0.09 -0.04 4 1 -0.01 0.16 -0.05 0.22 -0.03 0.27 -0.11 0.10 -0.27 5 1 -0.02 0.09 -0.16 0.20 0.04 -0.26 -0.11 0.11 0.22 6 6 0.03 0.16 0.08 0.04 0.00 0.00 -0.03 0.09 0.04 7 1 0.01 0.16 0.05 0.22 0.03 0.27 0.11 0.10 0.27 8 1 0.02 0.09 0.16 0.20 -0.04 -0.26 0.11 0.11 -0.22 9 1 0.05 0.04 -0.05 -0.21 0.04 0.02 -0.12 -0.10 -0.12 10 1 -0.05 0.04 0.05 -0.21 -0.04 0.02 0.12 -0.10 0.12 11 6 0.09 -0.07 0.03 0.01 0.01 -0.11 -0.09 -0.04 0.02 12 1 0.19 -0.04 0.03 0.01 0.04 -0.10 -0.10 -0.04 0.03 13 6 -0.09 -0.07 -0.03 0.01 -0.01 -0.11 0.09 -0.04 -0.02 14 1 -0.19 -0.04 -0.03 0.01 -0.04 -0.10 0.10 -0.04 -0.03 15 8 0.04 -0.08 -0.05 0.15 -0.02 0.00 -0.06 0.09 0.05 16 8 -0.04 -0.08 0.05 0.15 0.02 0.00 0.06 0.09 -0.05 17 6 0.00 -0.06 0.00 0.17 0.00 -0.02 0.00 0.08 0.00 18 1 0.00 -0.09 0.00 0.21 0.00 -0.05 0.00 0.10 0.00 19 1 0.00 0.01 0.00 0.13 0.00 -0.04 0.00 -0.04 0.00 20 6 0.16 0.00 0.20 -0.20 0.00 0.10 -0.10 -0.13 0.17 21 1 0.30 -0.04 0.39 -0.11 -0.05 0.18 -0.14 0.05 0.33 22 6 -0.16 0.00 -0.20 -0.20 0.00 0.10 0.10 -0.13 -0.17 23 1 -0.30 -0.04 -0.39 -0.11 0.05 0.18 0.14 0.05 -0.33 10 11 12 A A A Frequencies -- 626.9420 640.9770 714.3274 Red. masses -- 3.5612 5.7958 1.6878 Frc consts -- 0.8247 1.4030 0.5074 IR Inten -- 0.0240 4.5865 35.0438 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.13 -0.04 0.28 0.01 -0.02 0.05 -0.02 2 6 -0.02 0.02 -0.13 -0.04 -0.28 0.01 -0.02 -0.05 -0.02 3 6 0.01 -0.10 0.14 0.01 0.04 0.21 0.00 0.01 0.06 4 1 -0.07 -0.04 0.06 0.08 -0.10 0.22 -0.05 0.01 -0.03 5 1 -0.04 -0.07 0.28 0.08 -0.05 0.00 -0.05 -0.06 0.10 6 6 -0.01 -0.10 -0.14 0.01 -0.04 0.21 0.00 -0.01 0.06 7 1 0.07 -0.04 -0.06 0.08 0.10 0.22 -0.06 -0.01 -0.03 8 1 0.04 -0.07 -0.28 0.08 0.05 0.00 -0.05 0.06 0.10 9 1 0.01 0.02 0.04 -0.10 -0.28 0.05 -0.04 -0.05 -0.02 10 1 -0.01 0.02 -0.04 -0.10 0.28 0.05 -0.04 0.05 -0.02 11 6 -0.07 0.05 -0.11 -0.10 -0.06 -0.20 0.00 -0.01 0.05 12 1 -0.24 -0.05 -0.13 -0.12 0.20 -0.10 0.05 -0.06 0.03 13 6 0.07 0.05 0.11 -0.10 0.06 -0.20 0.00 0.01 0.05 14 1 0.24 -0.05 0.13 -0.12 -0.20 -0.10 0.05 0.06 0.03 15 8 -0.03 0.01 0.04 0.03 -0.09 0.04 0.01 0.06 -0.02 16 8 0.03 0.01 -0.04 0.03 0.09 0.04 0.01 -0.06 -0.02 17 6 0.00 -0.02 0.00 -0.04 0.00 0.00 0.06 0.00 0.00 18 1 0.00 -0.01 0.00 0.00 0.00 -0.03 0.08 0.00 -0.02 19 1 0.00 -0.08 0.00 -0.07 0.00 -0.03 0.04 0.00 -0.02 20 6 0.15 0.05 0.13 0.12 -0.01 -0.07 -0.05 0.00 -0.11 21 1 0.32 -0.01 0.32 -0.06 0.18 -0.13 0.35 0.03 0.56 22 6 -0.15 0.05 -0.13 0.12 0.01 -0.07 -0.05 0.00 -0.11 23 1 -0.32 -0.01 -0.32 -0.06 -0.18 -0.13 0.35 -0.03 0.56 13 14 15 A A A Frequencies -- 740.6371 765.4028 790.7533 Red. masses -- 5.1460 5.0583 3.9316 Frc consts -- 1.6632 1.7460 1.4484 IR Inten -- 2.6126 9.8965 0.0219 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.06 0.00 0.08 0.10 -0.02 -0.08 0.19 0.02 2 6 -0.02 -0.06 0.00 -0.08 0.10 0.02 -0.08 -0.19 0.02 3 6 -0.02 0.01 0.00 0.05 -0.01 -0.05 -0.04 0.07 -0.15 4 1 0.09 -0.08 0.10 -0.09 -0.05 -0.30 0.05 -0.02 -0.06 5 1 0.08 0.07 -0.13 -0.07 -0.05 0.15 0.04 0.12 -0.27 6 6 -0.02 -0.01 0.00 -0.05 -0.01 0.05 -0.04 -0.07 -0.15 7 1 0.09 0.08 0.10 0.09 -0.05 0.30 0.05 0.02 -0.06 8 1 0.08 -0.07 -0.13 0.07 -0.05 -0.15 0.04 -0.12 -0.27 9 1 0.02 -0.06 0.04 0.22 0.09 0.05 -0.23 -0.19 0.02 10 1 0.02 0.06 0.04 -0.22 0.09 -0.05 -0.23 0.19 0.02 11 6 -0.09 0.08 -0.01 -0.01 0.20 -0.15 0.06 -0.16 0.17 12 1 -0.08 0.03 -0.03 -0.02 0.16 -0.19 0.19 -0.27 0.12 13 6 -0.09 -0.08 -0.01 0.01 0.20 0.15 0.06 0.16 0.17 14 1 -0.08 -0.03 -0.03 0.02 0.16 0.19 0.19 0.27 0.12 15 8 -0.04 0.32 0.00 0.16 -0.15 -0.07 0.03 -0.01 -0.04 16 8 -0.04 -0.32 0.00 -0.16 -0.15 0.07 0.03 0.01 -0.04 17 6 0.20 0.00 0.01 0.00 -0.02 0.00 0.01 0.00 -0.01 18 1 0.45 0.00 -0.13 0.00 -0.02 0.00 -0.01 0.00 0.01 19 1 0.01 0.00 -0.14 0.00 0.33 0.00 0.04 0.00 0.01 20 6 0.07 0.00 0.05 -0.10 -0.10 0.05 0.02 -0.01 0.03 21 1 -0.22 0.06 -0.34 -0.15 -0.04 0.06 -0.17 0.14 -0.08 22 6 0.07 0.00 0.05 0.10 -0.10 -0.05 0.02 0.01 0.03 23 1 -0.22 -0.06 -0.34 0.15 -0.04 -0.06 -0.17 -0.14 -0.08 16 17 18 A A A Frequencies -- 826.6015 842.9195 864.9911 Red. masses -- 1.5351 2.5857 2.2771 Frc consts -- 0.6180 1.0824 1.0038 IR Inten -- 8.5487 0.5256 4.8972 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.06 0.02 -0.02 -0.12 -0.04 0.05 0.04 0.10 2 6 0.01 -0.06 0.02 0.02 -0.12 0.04 0.05 -0.04 0.10 3 6 0.09 0.05 -0.04 -0.01 0.02 0.18 -0.04 0.13 -0.09 4 1 -0.22 0.35 -0.32 0.02 0.15 0.33 0.10 -0.02 0.02 5 1 -0.21 -0.29 0.24 0.03 0.16 0.21 0.08 0.31 -0.16 6 6 0.09 -0.05 -0.04 0.01 0.02 -0.18 -0.04 -0.13 -0.09 7 1 -0.22 -0.35 -0.32 -0.02 0.15 -0.33 0.10 0.02 0.02 8 1 -0.21 0.29 0.24 -0.03 0.16 -0.21 0.08 -0.31 -0.16 9 1 0.00 -0.06 0.07 0.07 -0.12 0.15 0.22 -0.04 0.37 10 1 0.00 0.06 0.07 -0.07 -0.12 -0.15 0.22 0.04 0.37 11 6 -0.03 0.00 -0.03 0.06 0.07 0.07 0.02 0.11 -0.04 12 1 0.01 0.08 0.00 0.21 0.22 0.11 0.04 0.26 0.01 13 6 -0.03 0.00 -0.03 -0.06 0.07 -0.07 0.02 -0.11 -0.04 14 1 0.01 -0.08 0.00 -0.21 0.22 -0.11 0.04 -0.26 0.01 15 8 0.00 0.01 0.00 0.04 -0.02 -0.03 -0.02 -0.01 0.02 16 8 0.00 -0.01 0.00 -0.04 -0.02 0.03 -0.02 0.01 0.02 17 6 0.01 0.00 0.00 0.00 -0.04 0.00 -0.03 0.00 0.00 18 1 0.04 0.00 -0.01 0.00 -0.03 0.00 -0.06 0.00 0.02 19 1 -0.01 0.00 -0.01 0.00 0.05 0.00 -0.01 0.00 0.02 20 6 -0.05 -0.01 0.05 -0.06 0.03 0.05 -0.03 0.00 -0.03 21 1 -0.08 -0.01 0.01 -0.15 0.21 0.13 0.09 0.02 0.19 22 6 -0.05 0.01 0.05 0.06 0.03 -0.05 -0.03 0.00 -0.03 23 1 -0.09 0.01 0.01 0.15 0.21 -0.13 0.09 -0.02 0.19 19 20 21 A A A Frequencies -- 962.5553 963.7150 971.1644 Red. masses -- 1.3337 2.4930 1.9358 Frc consts -- 0.7281 1.3642 1.0757 IR Inten -- 0.5670 0.6821 0.1712 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.01 0.13 0.11 -0.07 -0.09 0.00 0.04 2 6 0.00 -0.01 0.01 0.13 -0.11 -0.07 0.09 0.00 -0.04 3 6 0.02 0.01 0.00 -0.02 -0.07 0.01 -0.09 -0.01 -0.03 4 1 -0.02 0.02 -0.04 0.05 -0.34 -0.09 0.07 -0.01 0.23 5 1 -0.02 0.00 0.06 0.08 0.07 -0.04 0.05 -0.05 -0.30 6 6 -0.02 0.00 0.00 -0.02 0.07 0.01 0.09 -0.01 0.03 7 1 0.02 0.02 0.04 0.05 0.34 -0.09 -0.07 -0.01 -0.23 8 1 0.02 0.00 -0.06 0.08 -0.08 -0.04 -0.05 -0.05 0.30 9 1 0.00 -0.01 0.03 0.40 -0.12 -0.29 0.29 -0.01 -0.14 10 1 -0.01 -0.01 -0.02 0.40 0.12 -0.29 -0.29 -0.01 0.14 11 6 0.02 0.00 -0.02 0.02 -0.01 -0.01 -0.04 -0.02 -0.07 12 1 0.02 -0.01 -0.03 0.02 0.02 0.01 -0.12 -0.15 -0.12 13 6 -0.02 0.00 0.02 0.02 0.01 -0.01 0.04 -0.02 0.07 14 1 -0.02 -0.01 0.03 0.02 -0.02 0.01 0.12 -0.15 0.12 15 8 0.00 0.01 0.01 -0.01 0.02 0.01 -0.01 0.02 0.02 16 8 0.00 0.01 -0.01 -0.01 -0.02 0.01 0.01 0.02 -0.02 17 6 0.00 -0.02 0.00 -0.05 0.00 0.00 0.00 -0.02 0.00 18 1 0.00 -0.01 0.00 -0.04 0.00 0.00 0.00 0.02 0.00 19 1 0.00 -0.07 0.00 -0.05 0.00 0.00 0.00 -0.09 0.00 20 6 0.07 0.00 0.09 -0.13 -0.05 0.08 -0.10 0.02 0.07 21 1 -0.36 0.01 -0.59 -0.13 -0.06 0.10 -0.26 0.25 0.12 22 6 -0.07 0.00 -0.09 -0.14 0.05 0.08 0.10 0.02 -0.07 23 1 0.36 0.01 0.59 -0.12 0.06 0.11 0.26 0.25 -0.12 22 23 24 A A A Frequencies -- 999.2100 1014.8417 1020.4325 Red. masses -- 4.5584 4.4157 4.0383 Frc consts -- 2.6815 2.6795 2.4775 IR Inten -- 42.0938 24.6344 30.3310 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.18 0.01 -0.03 -0.01 0.03 0.04 0.19 0.07 2 6 0.01 -0.18 -0.01 -0.03 0.01 0.03 -0.04 0.19 -0.07 3 6 0.05 0.05 -0.11 0.00 -0.02 -0.01 0.02 -0.07 0.07 4 1 -0.03 0.09 -0.21 -0.01 0.04 0.00 -0.02 -0.15 -0.05 5 1 -0.07 0.03 0.08 0.00 -0.06 -0.04 0.00 -0.13 0.05 6 6 -0.05 0.05 0.11 0.00 0.02 -0.01 -0.02 -0.07 -0.07 7 1 0.03 0.09 0.21 -0.01 -0.04 0.00 0.02 -0.15 0.05 8 1 0.07 0.03 -0.08 0.00 0.06 -0.04 0.00 -0.13 -0.05 9 1 -0.03 -0.18 -0.01 -0.35 0.02 -0.03 -0.12 0.19 -0.27 10 1 0.03 -0.18 0.01 -0.35 -0.02 -0.03 0.13 0.19 0.27 11 6 0.05 0.07 -0.14 0.23 -0.09 -0.15 0.13 -0.05 0.10 12 1 0.16 -0.02 -0.19 0.34 0.07 -0.08 0.28 -0.09 0.06 13 6 -0.05 0.07 0.14 0.23 0.09 -0.15 -0.13 -0.05 -0.10 14 1 -0.16 -0.02 0.19 0.34 -0.08 -0.08 -0.28 -0.09 -0.06 15 8 0.08 0.12 0.04 -0.04 0.13 0.10 0.07 0.10 0.01 16 8 -0.08 0.12 -0.04 -0.04 -0.13 0.10 -0.07 0.10 -0.01 17 6 0.00 -0.29 0.00 -0.23 0.00 0.05 0.00 -0.22 0.00 18 1 0.00 -0.06 0.00 -0.07 0.00 -0.05 0.00 -0.04 0.00 19 1 0.00 -0.52 0.00 -0.42 0.00 -0.08 0.00 -0.42 0.00 20 6 0.02 0.07 -0.09 -0.01 0.01 -0.02 -0.08 -0.07 0.06 21 1 0.15 0.09 0.14 0.05 -0.04 0.02 -0.07 -0.06 0.08 22 6 -0.02 0.07 0.09 -0.01 -0.01 -0.02 0.08 -0.07 -0.06 23 1 -0.15 0.09 -0.14 0.05 0.04 0.02 0.07 -0.06 -0.08 25 26 27 A A A Frequencies -- 1031.9734 1046.1192 1066.9079 Red. masses -- 2.6342 3.3201 2.3273 Frc consts -- 1.6528 2.1407 1.5608 IR Inten -- 3.8853 2.6029 7.6497 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.05 -0.09 0.05 -0.07 0.13 -0.04 -0.04 0.12 2 6 0.06 0.05 -0.09 -0.05 -0.07 -0.13 0.04 -0.04 -0.12 3 6 0.00 0.20 0.07 -0.07 -0.01 -0.07 0.08 -0.02 -0.05 4 1 0.04 0.18 0.10 0.06 -0.11 0.06 -0.05 -0.02 -0.27 5 1 0.02 0.36 0.15 0.03 -0.04 -0.28 -0.06 -0.12 0.13 6 6 0.00 -0.20 0.07 0.07 -0.01 0.07 -0.08 -0.02 0.05 7 1 0.04 -0.18 0.10 -0.06 -0.11 -0.06 0.05 -0.02 0.27 8 1 0.02 -0.36 0.15 -0.03 -0.04 0.28 0.06 -0.12 -0.13 9 1 0.01 0.05 0.01 -0.19 -0.07 -0.35 0.15 -0.05 -0.43 10 1 0.01 -0.05 0.01 0.19 -0.07 0.35 -0.15 -0.05 0.43 11 6 -0.02 -0.10 -0.02 -0.13 0.07 0.14 0.12 0.02 0.03 12 1 -0.15 -0.36 -0.11 -0.09 0.22 0.19 0.11 0.16 0.09 13 6 -0.02 0.10 -0.02 0.13 0.07 -0.14 -0.12 0.02 -0.03 14 1 -0.15 0.36 -0.11 0.10 0.22 -0.19 -0.11 0.16 -0.09 15 8 0.01 0.02 0.00 0.10 0.01 -0.07 -0.07 -0.05 0.01 16 8 0.01 -0.02 0.00 -0.10 0.01 0.07 0.07 -0.05 -0.01 17 6 -0.03 0.00 0.01 0.00 -0.08 0.00 0.00 0.10 0.00 18 1 0.05 0.00 -0.03 0.00 0.02 0.00 0.00 -0.11 0.00 19 1 -0.09 0.00 -0.03 0.00 0.26 0.00 0.00 0.11 0.00 20 6 -0.04 0.00 0.03 0.06 0.03 0.03 -0.01 0.04 0.01 21 1 0.06 -0.21 -0.08 -0.02 0.04 -0.08 -0.10 0.22 0.09 22 6 -0.04 0.00 0.03 -0.06 0.03 -0.03 0.01 0.04 -0.01 23 1 0.06 0.21 -0.08 0.02 0.04 0.08 0.10 0.22 -0.09 28 29 30 A A A Frequencies -- 1100.6184 1109.0355 1118.8400 Red. masses -- 2.6184 2.2030 4.8080 Frc consts -- 1.8688 1.5964 3.5461 IR Inten -- 9.2898 6.7297 214.9503 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.02 -0.12 0.10 -0.01 0.02 0.03 -0.01 0.08 2 6 -0.08 -0.02 -0.12 -0.10 -0.01 -0.02 0.03 0.01 0.08 3 6 -0.01 0.08 0.05 -0.12 0.00 -0.01 0.00 -0.07 -0.03 4 1 -0.02 0.29 0.18 0.09 -0.11 0.24 0.00 -0.15 -0.09 5 1 -0.03 -0.12 -0.07 0.07 0.09 -0.27 -0.01 -0.07 -0.02 6 6 -0.01 -0.08 0.05 0.12 0.00 0.01 0.00 0.07 -0.03 7 1 -0.02 -0.29 0.18 -0.09 -0.11 -0.24 0.00 0.15 -0.08 8 1 -0.03 0.12 -0.07 -0.07 0.09 0.27 -0.01 0.07 -0.02 9 1 0.20 -0.03 -0.20 -0.41 0.00 -0.09 0.05 0.02 0.29 10 1 0.20 0.03 -0.20 0.41 0.00 0.09 0.05 -0.02 0.29 11 6 0.07 0.14 0.07 0.11 0.05 -0.09 -0.16 -0.01 0.02 12 1 0.06 0.10 0.05 0.23 0.20 -0.04 -0.09 -0.29 -0.11 13 6 0.07 -0.14 0.07 -0.11 0.05 0.09 -0.16 0.01 0.02 14 1 0.06 -0.10 0.05 -0.23 0.20 0.04 -0.09 0.29 -0.11 15 8 0.04 0.02 0.02 -0.05 -0.03 0.04 0.22 0.10 -0.01 16 8 0.04 -0.02 0.02 0.05 -0.03 -0.04 0.22 -0.10 -0.01 17 6 -0.11 0.00 -0.09 0.00 0.05 0.00 -0.31 0.00 -0.09 18 1 -0.41 0.00 0.11 0.00 -0.06 0.00 -0.45 0.00 0.04 19 1 0.20 0.00 0.14 0.00 -0.04 0.00 -0.01 0.00 0.12 20 6 0.02 0.00 0.02 0.01 -0.02 0.01 0.01 0.00 -0.02 21 1 -0.18 0.22 -0.02 0.04 -0.08 -0.02 0.08 -0.06 0.01 22 6 0.02 0.00 0.02 -0.01 -0.02 -0.01 0.01 0.00 -0.02 23 1 -0.18 -0.22 -0.02 -0.04 -0.08 0.02 0.08 0.06 0.01 31 32 33 A A A Frequencies -- 1156.1297 1173.1162 1199.8169 Red. masses -- 1.1215 1.0978 1.6388 Frc consts -- 0.8832 0.8901 1.3899 IR Inten -- 2.5920 17.9721 38.4001 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.03 0.01 -0.02 0.02 -0.02 0.01 0.00 2 6 0.00 0.03 0.03 0.01 0.02 0.02 -0.02 -0.01 0.00 3 6 0.00 -0.01 -0.01 0.02 0.00 -0.02 -0.01 0.00 0.00 4 1 0.00 0.10 0.07 0.01 -0.01 -0.03 0.00 0.15 0.13 5 1 -0.01 -0.03 -0.01 0.01 0.36 0.27 -0.01 -0.02 -0.03 6 6 0.00 0.01 -0.01 0.02 0.00 -0.02 -0.01 0.00 0.00 7 1 0.00 -0.10 0.07 0.01 0.01 -0.03 0.00 -0.15 0.13 8 1 -0.01 0.04 -0.01 0.01 -0.36 0.27 -0.01 0.02 -0.03 9 1 0.26 0.02 -0.01 -0.21 0.02 -0.31 0.09 -0.02 -0.16 10 1 0.26 -0.02 -0.01 -0.21 -0.02 -0.31 0.09 0.02 -0.16 11 6 0.00 -0.03 -0.03 -0.04 -0.01 0.00 -0.02 0.04 0.03 12 1 -0.05 -0.24 -0.10 0.09 0.27 0.10 0.12 0.16 0.07 13 6 0.00 0.03 -0.03 -0.04 0.01 0.00 -0.02 -0.04 0.03 14 1 -0.05 0.24 -0.10 0.09 -0.27 0.10 0.12 -0.16 0.07 15 8 0.00 0.00 -0.01 0.02 0.01 0.00 0.05 -0.02 -0.06 16 8 0.00 0.00 -0.01 0.02 -0.01 0.00 0.05 0.02 -0.06 17 6 0.00 0.00 0.05 -0.02 0.00 -0.01 -0.08 0.00 0.16 18 1 0.16 0.00 -0.05 -0.04 0.00 0.00 0.44 0.00 -0.17 19 1 -0.17 0.00 -0.07 0.03 0.00 0.02 -0.59 0.00 -0.21 20 6 0.01 0.02 -0.01 0.00 0.02 0.00 0.01 -0.02 0.00 21 1 -0.23 0.47 0.18 -0.11 0.22 0.07 0.09 -0.18 -0.07 22 6 0.01 -0.02 -0.01 0.00 -0.02 0.00 0.01 0.02 0.00 23 1 -0.23 -0.47 0.18 -0.11 -0.22 0.07 0.09 0.18 -0.07 34 35 36 A A A Frequencies -- 1216.5933 1246.1700 1274.3487 Red. masses -- 1.3729 1.1227 1.1640 Frc consts -- 1.1972 1.0272 1.1137 IR Inten -- 12.7687 0.5142 0.7535 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.08 0.00 0.00 0.00 -0.04 0.00 0.00 2 6 0.02 -0.01 0.08 0.00 0.00 0.00 0.04 0.00 0.00 3 6 -0.03 -0.03 -0.04 0.00 0.00 0.00 0.06 0.00 0.00 4 1 0.01 0.39 0.32 0.00 -0.01 -0.01 -0.02 0.40 0.15 5 1 -0.02 -0.01 -0.04 0.00 -0.01 0.00 -0.05 -0.39 -0.11 6 6 -0.02 0.03 -0.04 0.00 0.00 0.00 -0.06 0.00 0.00 7 1 0.01 -0.39 0.32 0.00 -0.01 0.01 0.02 0.40 -0.14 8 1 -0.02 0.01 -0.04 0.00 -0.01 0.00 0.05 -0.39 0.11 9 1 0.20 -0.03 -0.32 0.04 0.00 -0.05 -0.35 0.02 0.02 10 1 0.20 0.03 -0.32 -0.04 0.00 0.05 0.35 0.02 -0.02 11 6 -0.02 -0.04 -0.02 -0.01 0.01 0.00 -0.01 0.00 -0.02 12 1 0.02 -0.02 -0.01 0.06 0.07 0.02 -0.06 0.12 0.03 13 6 -0.02 0.04 -0.02 0.01 0.01 0.00 0.01 0.00 0.02 14 1 0.02 0.02 -0.01 -0.06 0.07 -0.02 0.06 0.12 -0.03 15 8 -0.01 0.01 0.02 0.00 -0.03 -0.04 0.00 0.00 0.00 16 8 -0.01 -0.01 0.02 0.00 -0.03 0.04 0.00 0.00 0.00 17 6 0.03 0.00 -0.05 0.00 0.05 0.00 0.00 0.00 0.00 18 1 -0.13 0.00 0.05 0.00 0.69 0.00 0.00 0.02 0.00 19 1 0.20 0.00 0.07 0.00 -0.70 0.00 0.00 -0.01 0.00 20 6 0.00 -0.03 -0.02 0.01 0.00 0.00 -0.02 -0.02 0.01 21 1 0.12 -0.18 -0.02 0.01 0.00 0.00 -0.03 -0.01 0.02 22 6 0.00 0.03 -0.02 -0.01 0.00 0.00 0.02 -0.02 -0.01 23 1 0.12 0.18 -0.02 -0.01 0.00 0.00 0.03 -0.01 -0.02 37 38 39 A A A Frequencies -- 1291.4022 1306.4891 1324.2834 Red. masses -- 1.4260 1.6490 1.2274 Frc consts -- 1.4012 1.6584 1.2683 IR Inten -- 0.8545 0.4727 0.0362 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.02 -0.02 -0.01 -0.01 -0.11 0.07 -0.01 0.03 2 6 0.10 0.02 -0.02 0.01 -0.01 0.11 -0.07 -0.01 -0.03 3 6 -0.04 0.02 0.01 0.01 0.02 0.09 0.01 -0.01 -0.02 4 1 0.01 0.12 0.16 -0.04 -0.14 -0.09 0.01 0.23 0.14 5 1 0.00 -0.28 -0.29 0.02 -0.21 -0.10 -0.01 -0.17 -0.09 6 6 -0.04 -0.02 0.01 -0.01 0.02 -0.09 -0.01 -0.01 0.02 7 1 0.01 -0.12 0.16 0.04 -0.14 0.09 -0.01 0.23 -0.14 8 1 0.00 0.28 -0.29 -0.02 -0.21 0.10 0.01 -0.17 0.09 9 1 -0.22 0.03 0.08 0.04 -0.02 -0.57 0.25 -0.01 0.06 10 1 -0.22 -0.03 0.08 -0.04 -0.02 0.57 -0.25 -0.01 -0.06 11 6 -0.01 -0.06 0.02 -0.06 0.00 -0.04 -0.01 0.03 0.04 12 1 -0.21 0.34 0.20 0.20 0.05 -0.04 0.38 -0.33 -0.15 13 6 -0.01 0.06 0.02 0.06 0.00 0.04 0.01 0.03 -0.04 14 1 -0.21 -0.34 0.20 -0.20 0.05 0.04 -0.38 -0.33 0.15 15 8 0.01 0.01 -0.02 0.00 0.00 0.02 -0.02 -0.01 0.02 16 8 0.01 -0.01 -0.02 0.00 0.00 -0.02 0.02 -0.01 -0.02 17 6 -0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 18 1 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.16 0.00 19 1 0.00 0.00 0.00 0.00 0.13 0.00 0.00 0.17 0.00 20 6 -0.02 0.03 0.00 0.01 0.02 -0.02 0.01 0.02 0.00 21 1 -0.07 0.13 0.07 0.06 -0.06 -0.04 0.07 -0.08 -0.04 22 6 -0.02 -0.03 0.00 -0.01 0.02 0.02 -0.01 0.02 0.00 23 1 -0.07 -0.13 0.07 -0.06 -0.06 0.04 -0.07 -0.08 0.04 40 41 42 A A A Frequencies -- 1341.4208 1350.7566 1371.7924 Red. masses -- 1.2775 1.3181 1.3727 Frc consts -- 1.3544 1.4169 1.5220 IR Inten -- 0.2032 0.0080 10.3070 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.01 0.01 0.04 -0.01 0.04 0.08 0.01 -0.02 2 6 0.06 -0.01 -0.01 -0.04 -0.01 -0.04 0.08 -0.01 -0.02 3 6 0.00 0.03 0.03 0.00 0.07 0.05 -0.02 0.01 0.00 4 1 -0.02 -0.21 -0.17 -0.02 -0.19 -0.17 0.02 0.06 0.10 5 1 0.01 -0.03 -0.04 0.01 -0.35 -0.28 0.00 -0.10 -0.10 6 6 0.00 0.03 -0.03 0.00 0.07 -0.05 -0.02 -0.01 0.00 7 1 0.02 -0.21 0.17 0.02 -0.19 0.17 0.02 -0.06 0.10 8 1 -0.01 -0.03 0.04 -0.01 -0.35 0.28 0.00 0.10 -0.10 9 1 -0.35 0.01 0.09 0.21 -0.01 0.31 -0.31 0.01 -0.03 10 1 0.35 0.01 -0.09 -0.21 -0.01 -0.31 -0.31 -0.01 -0.03 11 6 -0.01 0.05 0.03 0.00 -0.04 -0.01 -0.06 0.07 0.00 12 1 0.11 -0.34 -0.14 0.04 0.21 0.08 0.51 -0.24 -0.18 13 6 0.01 0.05 -0.03 0.00 -0.04 0.01 -0.06 -0.07 0.00 14 1 -0.11 -0.34 0.14 -0.04 0.21 -0.08 0.51 0.24 -0.18 15 8 -0.02 -0.01 0.00 0.01 0.01 0.00 -0.01 -0.02 0.02 16 8 0.02 -0.01 0.00 -0.01 0.01 0.00 -0.01 0.02 0.02 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 18 1 0.00 0.20 0.00 0.00 -0.12 0.00 0.05 0.00 -0.01 19 1 0.00 0.11 0.00 0.00 -0.07 0.00 0.03 0.00 0.02 20 6 0.02 -0.04 -0.02 0.03 -0.01 -0.01 -0.01 0.02 0.01 21 1 -0.15 0.26 0.10 -0.05 0.12 0.04 -0.03 0.05 0.02 22 6 -0.02 -0.04 0.02 -0.03 -0.01 0.01 -0.01 -0.02 0.01 23 1 0.15 0.26 -0.10 0.05 0.12 -0.04 -0.03 -0.05 0.02 43 44 45 A A A Frequencies -- 1375.6092 1392.1411 1394.9669 Red. masses -- 1.4643 1.5980 1.3645 Frc consts -- 1.6325 1.8247 1.5645 IR Inten -- 8.5800 1.1022 0.6258 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.06 0.00 0.08 0.01 -0.06 -0.01 0.01 -0.09 2 6 -0.04 0.06 0.00 -0.08 0.01 0.06 -0.01 -0.01 -0.09 3 6 0.00 0.07 0.02 0.00 -0.01 0.01 0.00 -0.08 -0.02 4 1 0.00 -0.20 -0.17 0.00 0.15 0.13 0.03 0.19 0.23 5 1 -0.01 -0.17 -0.15 0.01 -0.09 -0.08 -0.02 0.17 0.22 6 6 0.00 -0.07 0.02 0.00 -0.01 -0.01 0.00 0.08 -0.02 7 1 0.00 0.20 -0.17 0.00 0.15 -0.13 0.03 -0.19 0.23 8 1 -0.01 0.17 -0.15 -0.01 -0.09 0.08 -0.02 -0.17 0.22 9 1 0.32 0.05 -0.07 0.11 0.00 -0.19 0.14 0.00 0.46 10 1 0.32 -0.05 -0.07 -0.12 0.00 0.19 0.14 0.00 0.47 11 6 -0.06 -0.08 0.00 0.07 0.04 0.03 -0.01 -0.05 0.01 12 1 0.44 0.21 0.07 -0.41 -0.22 -0.03 0.24 0.15 0.06 13 6 -0.06 0.08 0.00 -0.07 0.04 -0.03 -0.02 0.05 0.01 14 1 0.44 -0.21 0.07 0.41 -0.22 0.03 0.24 -0.15 0.06 15 8 0.00 0.01 0.01 0.02 0.00 -0.02 0.00 0.00 0.01 16 8 0.00 -0.01 0.01 -0.02 0.00 0.02 0.00 0.00 0.01 17 6 0.01 0.00 -0.02 0.00 0.02 0.00 0.01 0.00 0.00 18 1 0.02 0.00 -0.01 0.00 -0.21 0.00 0.02 0.00 -0.01 19 1 0.09 0.00 0.03 0.00 -0.23 0.00 0.03 0.00 0.01 20 6 0.02 0.00 -0.01 0.08 -0.03 -0.05 -0.01 0.00 0.01 21 1 0.01 0.01 -0.02 -0.11 0.30 0.07 -0.02 0.01 0.00 22 6 0.02 0.00 -0.01 -0.08 -0.03 0.05 -0.01 0.00 0.01 23 1 0.01 -0.01 -0.02 0.11 0.30 -0.07 -0.02 -0.01 0.00 46 47 48 A A A Frequencies -- 1413.2977 1443.5362 1513.0064 Red. masses -- 1.5320 1.2964 1.0776 Frc consts -- 1.8029 1.5917 1.4534 IR Inten -- 0.3008 8.6750 0.5272 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.05 -0.01 -0.02 0.00 0.01 0.00 0.00 0.01 2 6 -0.01 0.05 0.01 0.02 0.00 -0.01 0.00 0.00 -0.01 3 6 0.00 -0.04 -0.03 0.00 -0.01 0.00 0.00 -0.04 0.04 4 1 0.00 0.16 0.10 -0.03 0.02 -0.03 -0.31 0.26 -0.29 5 1 0.01 0.17 0.12 0.03 0.04 -0.01 0.30 0.24 -0.31 6 6 0.00 -0.04 0.03 0.00 -0.01 0.00 0.00 -0.04 -0.04 7 1 0.00 0.16 -0.10 0.03 0.02 0.03 0.31 0.26 0.29 8 1 -0.01 0.17 -0.12 -0.03 0.04 0.01 -0.30 0.24 0.31 9 1 0.05 0.05 -0.01 -0.07 0.00 0.01 0.00 -0.01 0.01 10 1 -0.05 0.05 0.01 0.07 0.00 -0.01 0.00 -0.01 -0.01 11 6 -0.07 -0.05 -0.03 -0.05 0.02 0.02 0.01 0.00 0.00 12 1 0.34 0.26 0.05 0.22 -0.09 -0.05 -0.02 0.01 0.00 13 6 0.07 -0.05 0.03 0.05 0.02 -0.02 -0.01 0.00 0.00 14 1 -0.34 0.26 -0.05 -0.22 -0.09 0.05 0.02 0.01 0.00 15 8 0.00 0.01 0.01 0.03 -0.01 0.00 0.00 0.00 0.00 16 8 0.00 0.01 -0.01 -0.03 -0.01 0.00 0.00 0.00 0.00 17 6 0.00 -0.01 0.00 0.00 0.12 0.00 0.00 -0.01 0.00 18 1 0.00 0.02 0.00 0.00 -0.71 0.00 0.00 0.05 0.00 19 1 0.00 0.09 0.00 0.00 -0.57 0.00 0.00 0.03 0.00 20 6 0.07 -0.05 -0.05 -0.01 0.00 0.01 0.00 0.00 0.00 21 1 -0.18 0.40 0.12 0.01 -0.04 -0.01 0.01 -0.02 0.00 22 6 -0.07 -0.05 0.05 0.01 0.00 -0.01 0.00 0.00 0.00 23 1 0.18 0.40 -0.12 -0.01 -0.04 0.01 -0.01 -0.02 0.00 49 50 51 A A A Frequencies -- 1534.1769 1567.6568 1689.8688 Red. masses -- 1.0985 1.1051 5.7490 Frc consts -- 1.5233 1.6002 9.6727 IR Inten -- 7.0507 5.8368 1.1263 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 0.06 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.06 0.00 3 6 0.00 0.04 -0.05 0.00 0.00 0.00 0.00 -0.01 -0.01 4 1 0.32 -0.27 0.27 -0.01 0.01 -0.01 0.04 0.00 0.06 5 1 -0.30 -0.25 0.31 0.01 0.01 -0.01 -0.04 0.00 0.05 6 6 0.00 -0.04 -0.05 0.00 0.00 0.00 0.00 0.01 -0.01 7 1 0.32 0.27 0.27 -0.01 -0.01 -0.01 0.04 0.00 0.06 8 1 -0.30 0.25 0.31 0.01 -0.01 -0.01 -0.04 0.00 0.05 9 1 -0.01 0.00 -0.03 0.01 0.00 0.00 0.24 -0.07 -0.15 10 1 -0.01 0.00 -0.03 0.01 0.00 0.00 0.24 0.07 -0.15 11 6 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.01 0.00 12 1 -0.03 0.00 0.00 0.04 0.00 0.00 -0.04 -0.03 0.00 13 6 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 -0.01 0.00 14 1 -0.03 0.00 0.00 0.04 0.00 0.00 -0.04 0.03 0.00 15 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.09 0.00 -0.01 0.00 0.00 0.00 18 1 -0.03 0.00 0.02 -0.59 0.00 0.40 0.01 0.00 -0.01 19 1 -0.03 0.00 -0.02 -0.53 0.00 -0.44 0.01 0.00 0.01 20 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.04 0.46 0.03 21 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.35 -0.12 -0.22 22 6 0.00 0.01 0.00 0.00 0.00 0.00 -0.05 -0.46 0.03 23 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.35 0.12 -0.22 52 53 54 A A A Frequencies -- 2956.5923 3030.8486 3048.4851 Red. masses -- 1.0717 1.0861 1.0867 Frc consts -- 5.5196 5.8782 5.9501 IR Inten -- 141.0550 13.0555 92.4315 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 0.01 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.05 0.00 0.00 0.08 0.00 10 1 0.00 0.00 0.00 0.00 0.05 0.00 0.00 -0.09 0.00 11 6 0.00 0.00 0.00 -0.01 0.02 -0.05 -0.01 0.02 -0.05 12 1 -0.01 0.01 -0.03 0.06 -0.26 0.65 0.06 -0.26 0.64 13 6 0.00 0.00 0.00 0.01 0.02 0.05 -0.01 -0.02 -0.05 14 1 -0.01 -0.01 -0.03 -0.06 -0.26 -0.65 0.06 0.26 0.65 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 -0.05 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.52 0.00 0.84 0.00 0.01 0.00 0.03 0.00 0.04 19 1 0.07 0.00 -0.13 0.00 0.00 0.00 -0.01 0.00 0.01 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3069.9752 3079.9556 3093.5217 Red. masses -- 1.0640 1.0649 1.0857 Frc consts -- 5.9081 5.9519 6.1219 IR Inten -- 10.9799 46.5438 80.1171 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 -0.06 0.00 2 6 0.00 0.01 0.00 0.00 0.02 0.00 0.00 -0.06 0.00 3 6 0.02 -0.03 0.04 -0.01 0.03 -0.03 0.01 0.00 0.01 4 1 0.27 0.11 -0.16 -0.29 -0.12 0.17 0.03 0.01 -0.02 5 1 -0.51 0.21 -0.26 0.46 -0.19 0.24 -0.11 0.04 -0.06 6 6 -0.02 -0.03 -0.04 -0.01 -0.03 -0.03 -0.01 0.00 -0.01 7 1 -0.27 0.11 0.16 -0.29 0.12 0.17 -0.03 0.01 0.02 8 1 0.51 0.21 0.26 0.46 0.19 0.24 0.11 0.04 0.06 9 1 0.00 -0.13 0.00 -0.01 -0.25 0.00 0.02 0.69 -0.01 10 1 0.00 -0.13 0.00 -0.01 0.25 0.00 -0.02 0.69 0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 -0.01 0.01 0.00 -0.01 0.03 -0.01 0.02 -0.05 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 -0.01 -0.01 0.00 0.01 0.03 0.01 0.02 0.05 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.03 -0.03 0.02 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.01 0.00 0.00 0.03 -0.03 -0.02 58 59 60 A A A Frequencies -- 3096.9181 3113.3016 3122.2974 Red. masses -- 1.0854 1.1027 1.0946 Frc consts -- 6.1332 6.2972 6.2874 IR Inten -- 2.1569 1.2777 45.7279 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.01 0.01 -0.01 -0.06 -0.01 0.01 0.00 0.00 0.00 4 1 -0.10 -0.04 0.06 0.50 0.22 -0.31 0.00 0.00 0.00 5 1 0.19 -0.08 0.10 0.26 -0.12 0.15 0.00 0.00 0.00 6 6 -0.01 -0.01 -0.01 0.06 -0.01 -0.01 0.00 0.00 0.00 7 1 -0.10 0.04 0.06 -0.50 0.22 0.31 0.00 0.00 0.00 8 1 0.19 0.08 0.10 -0.26 -0.12 -0.15 0.00 0.00 0.00 9 1 0.02 0.65 -0.01 0.00 0.03 0.00 0.00 -0.01 0.00 10 1 0.02 -0.65 -0.01 0.00 0.03 0.00 0.00 0.01 0.00 11 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.01 0.03 -0.07 0.00 0.00 0.00 0.00 -0.01 0.01 13 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.01 -0.03 -0.07 0.00 0.00 0.00 0.00 0.01 0.01 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 0.08 18 1 0.00 0.00 -0.01 0.00 0.00 0.00 -0.07 0.00 -0.09 19 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.58 0.00 -0.80 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.03 -0.03 0.02 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.03 0.03 0.02 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3131.5993 3184.3118 3206.6525 Red. masses -- 1.1036 1.0856 1.1017 Frc consts -- 6.3765 6.4859 6.6743 IR Inten -- 31.7933 8.2456 31.6242 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 -0.06 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.48 0.21 -0.30 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.30 -0.13 0.17 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.06 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.48 -0.21 -0.30 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.30 0.13 0.17 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 -0.02 0.00 0.00 0.05 0.00 0.00 -0.04 0.00 10 1 0.00 0.02 0.00 0.00 0.05 0.00 0.00 0.04 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 -0.04 -0.03 0.03 0.04 0.04 -0.03 21 1 0.00 0.00 0.00 0.50 0.39 -0.31 -0.49 -0.39 0.31 22 6 0.00 0.00 0.00 0.04 -0.03 -0.03 0.04 -0.04 -0.03 23 1 0.00 0.00 0.00 -0.50 0.39 0.31 -0.49 0.39 0.31 ------------------- - 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 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 6 and mass 12.00000 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 -- 881.013261560.828331712.34774 X 0.99997 0.00000 0.00709 Y 0.00000 1.00000 -0.00001 Z -0.00709 0.00001 0.99997 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09831 0.05549 0.05058 Rotational constants (GHZ): 2.04848 1.15627 1.05396 Zero-point vibrational energy 525969.2 (Joules/Mol) 125.70965 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 123.01 262.11 365.13 429.02 502.24 (Kelvin) 511.26 577.89 705.28 847.83 902.03 922.22 1027.76 1065.61 1101.24 1137.72 1189.29 1212.77 1244.53 1384.90 1386.57 1397.29 1437.64 1460.13 1468.17 1484.78 1505.13 1535.04 1583.54 1595.65 1609.76 1663.41 1687.85 1726.27 1750.40 1792.96 1833.50 1858.04 1879.74 1905.35 1930.00 1943.44 1973.70 1979.19 2002.98 2007.04 2033.42 2076.92 2176.88 2207.34 2255.51 2431.34 4253.87 4360.71 4386.08 4417.00 4431.36 4450.88 4455.77 4479.34 4492.28 4505.67 4581.51 4613.65 Zero-point correction= 0.200331 (Hartree/Particle) Thermal correction to Energy= 0.208305 Thermal correction to Enthalpy= 0.209249 Thermal correction to Gibbs Free Energy= 0.167600 Sum of electronic and zero-point Energies= -500.387743 Sum of electronic and thermal Energies= -500.379769 Sum of electronic and thermal Enthalpies= -500.378825 Sum of electronic and thermal Free Energies= -500.420474 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 130.713 33.647 87.657 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.245 Vibrational 128.936 27.686 17.445 Vibration 1 0.601 1.959 3.761 Vibration 2 0.630 1.864 2.306 Vibration 3 0.665 1.756 1.704 Vibration 4 0.691 1.677 1.427 Vibration 5 0.726 1.577 1.170 Vibration 6 0.731 1.564 1.142 Vibration 7 0.767 1.467 0.957 Vibration 8 0.846 1.272 0.683 Vibration 9 0.947 1.055 0.468 Q Log10(Q) Ln(Q) Total Bot 0.811647D-77 -77.090633 -177.507742 Total V=0 0.113520D+16 15.055071 34.665581 Vib (Bot) 0.200436D-90 -90.698023 -208.839916 Vib (Bot) 1 0.240668D+01 0.381418 0.878248 Vib (Bot) 2 0.110170D+01 0.042063 0.096855 Vib (Bot) 3 0.767674D+00 -0.114823 -0.264390 Vib (Bot) 4 0.638430D+00 -0.194887 -0.448743 Vib (Bot) 5 0.528853D+00 -0.276665 -0.637045 Vib (Bot) 6 0.517399D+00 -0.286175 -0.658942 Vib (Bot) 7 0.443223D+00 -0.353378 -0.813683 Vib (Bot) 8 0.338188D+00 -0.470841 -1.084152 Vib (Bot) 9 0.256187D+00 -0.591443 -1.361847 Vib (V=0) 0.280337D+02 1.447680 3.333407 Vib (V=0) 1 0.295807D+01 0.471008 1.084537 Vib (V=0) 2 0.170985D+01 0.232959 0.536407 Vib (V=0) 3 0.141615D+01 0.151108 0.347939 Vib (V=0) 4 0.131092D+01 0.117577 0.270730 Vib (V=0) 5 0.122779D+01 0.089126 0.205220 Vib (V=0) 6 0.121951D+01 0.086187 0.198453 Vib (V=0) 7 0.116817D+01 0.067505 0.155435 Vib (V=0) 8 0.110363D+01 0.042824 0.098606 Vib (V=0) 9 0.106181D+01 0.026047 0.059976 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.549302D+06 5.739811 13.216404 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010135 0.000007046 0.000012304 2 6 0.000007594 0.000000492 0.000007355 3 6 -0.000004519 0.000014145 -0.000009136 4 1 0.000001208 0.000000066 -0.000005367 5 1 -0.000004647 -0.000000809 0.000000518 6 6 0.000007773 -0.000012150 -0.000009458 7 1 0.000001587 0.000001094 0.000000981 8 1 -0.000001778 -0.000000658 -0.000000814 9 1 -0.000002485 0.000002753 -0.000004164 10 1 -0.000000378 -0.000003245 -0.000002260 11 6 0.000007212 -0.000016820 -0.000013627 12 1 -0.000001550 -0.000000787 -0.000001859 13 6 -0.000034519 -0.000035326 -0.000011169 14 1 0.000002998 -0.000003020 0.000004619 15 8 0.000013989 0.000025093 0.000018490 16 8 -0.000027736 0.000004692 0.000047972 17 6 0.000032479 0.000009676 -0.000048292 18 1 0.000007337 -0.000003805 0.000008139 19 1 -0.000002147 0.000021959 -0.000004047 20 6 0.000006295 0.000007497 0.000022644 21 1 -0.000009144 -0.000003575 -0.000007786 22 6 -0.000007157 -0.000010788 -0.000014056 23 1 -0.000002549 -0.000003528 0.000009013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000048292 RMS 0.000014176 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000034834 RMS 0.000007260 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 --- 0.00140 0.00511 0.00826 0.01034 0.01353 Eigenvalues --- 0.01935 0.02282 0.02570 0.02763 0.03524 Eigenvalues --- 0.03993 0.04004 0.04131 0.04312 0.04521 Eigenvalues --- 0.04580 0.04869 0.05632 0.06336 0.06600 Eigenvalues --- 0.06849 0.06902 0.08013 0.08074 0.08462 Eigenvalues --- 0.08723 0.08749 0.09738 0.10031 0.10559 Eigenvalues --- 0.10880 0.10962 0.11089 0.11779 0.12844 Eigenvalues --- 0.16900 0.17675 0.19812 0.20385 0.22617 Eigenvalues --- 0.23592 0.23629 0.24653 0.25291 0.25703 Eigenvalues --- 0.26435 0.29586 0.30105 0.30866 0.32596 Eigenvalues --- 0.33065 0.33291 0.33499 0.33779 0.33895 Eigenvalues --- 0.33974 0.34424 0.34675 0.35200 0.35973 Eigenvalues --- 0.36066 0.38542 0.53448 Angle between quadratic step and forces= 67.34 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00040148 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93876 0.00002 0.00000 0.00005 0.00005 2.93881 R2 2.06780 0.00000 0.00000 0.00001 0.00001 2.06781 R3 2.91730 0.00000 0.00000 -0.00002 -0.00002 2.91728 R4 2.86540 0.00000 0.00000 0.00003 0.00003 2.86543 R5 2.93877 0.00001 0.00000 0.00004 0.00004 2.93881 R6 2.06780 0.00000 0.00000 0.00001 0.00001 2.06781 R7 2.91726 0.00000 0.00000 0.00002 0.00002 2.91728 R8 2.86541 0.00001 0.00000 0.00002 0.00002 2.86543 R9 2.06590 0.00000 0.00000 0.00001 0.00001 2.06591 R10 2.06860 0.00000 0.00000 0.00001 0.00001 2.06861 R11 2.93555 -0.00001 0.00000 -0.00006 -0.00006 2.93549 R12 2.06591 0.00000 0.00000 0.00001 0.00001 2.06591 R13 2.06861 0.00000 0.00000 0.00000 0.00000 2.06861 R14 2.07465 0.00000 0.00000 -0.00001 -0.00001 2.07463 R15 2.95320 0.00000 0.00000 -0.00008 -0.00008 2.95312 R16 2.70327 0.00003 0.00000 0.00003 0.00003 2.70330 R17 2.07462 0.00001 0.00000 0.00001 0.00001 2.07463 R18 2.70332 0.00000 0.00000 -0.00002 -0.00002 2.70330 R19 2.66477 0.00000 0.00000 0.00003 0.00003 2.66480 R20 2.66476 0.00002 0.00000 0.00003 0.00003 2.66480 R21 2.08948 0.00001 0.00000 0.00003 0.00003 2.08950 R22 2.06595 0.00001 0.00000 0.00004 0.00004 2.06599 R23 2.05376 0.00001 0.00000 0.00002 0.00002 2.05378 R24 2.53054 0.00001 0.00000 0.00002 0.00002 2.53056 R25 2.05376 0.00001 0.00000 0.00002 0.00002 2.05378 A1 1.93434 0.00000 0.00000 -0.00003 -0.00003 1.93432 A2 1.89440 0.00000 0.00000 0.00008 0.00008 1.89448 A3 1.88592 0.00000 0.00000 -0.00009 -0.00009 1.88584 A4 1.92517 0.00000 0.00000 0.00002 0.00002 1.92519 A5 1.96564 0.00000 0.00000 -0.00001 -0.00001 1.96563 A6 1.85529 0.00000 0.00000 0.00003 0.00003 1.85532 A7 1.93437 0.00000 0.00000 -0.00005 -0.00005 1.93432 A8 1.89449 0.00000 0.00000 -0.00001 -0.00001 1.89448 A9 1.88578 0.00000 0.00000 0.00006 0.00006 1.88584 A10 1.92517 0.00000 0.00000 0.00002 0.00002 1.92519 A11 1.96563 0.00000 0.00000 0.00000 0.00000 1.96564 A12 1.85534 0.00000 0.00000 -0.00003 -0.00003 1.85532 A13 1.89868 0.00000 0.00000 0.00008 0.00008 1.89876 A14 1.89931 0.00000 0.00000 -0.00007 -0.00007 1.89923 A15 1.91338 0.00000 0.00000 -0.00002 -0.00002 1.91336 A16 1.87751 0.00000 0.00000 -0.00001 -0.00001 1.87751 A17 1.93557 0.00000 0.00000 0.00004 0.00004 1.93561 A18 1.93840 0.00000 0.00000 -0.00002 -0.00002 1.93838 A19 1.91335 0.00000 0.00000 0.00001 0.00001 1.91336 A20 1.89883 0.00000 0.00000 -0.00006 -0.00006 1.89876 A21 1.89921 0.00000 0.00000 0.00002 0.00002 1.89923 A22 1.93558 0.00000 0.00000 0.00002 0.00002 1.93561 A23 1.93837 0.00000 0.00000 0.00001 0.00001 1.93838 A24 1.87751 0.00000 0.00000 0.00000 0.00000 1.87751 A25 1.92420 0.00000 0.00000 -0.00006 -0.00006 1.92414 A26 1.91282 -0.00001 0.00000 -0.00004 -0.00004 1.91278 A27 1.95204 0.00000 0.00000 -0.00001 -0.00001 1.95203 A28 1.94116 0.00000 0.00000 0.00000 0.00000 1.94117 A29 1.91266 0.00000 0.00000 -0.00003 -0.00003 1.91264 A30 1.81893 0.00001 0.00000 0.00015 0.00015 1.81908 A31 1.91273 0.00001 0.00000 0.00005 0.00005 1.91278 A32 1.92415 0.00000 0.00000 -0.00001 -0.00001 1.92414 A33 1.95204 0.00001 0.00000 -0.00001 -0.00001 1.95203 A34 1.94114 0.00000 0.00000 0.00003 0.00003 1.94117 A35 1.81912 -0.00002 0.00000 -0.00004 -0.00004 1.81908 A36 1.91265 0.00000 0.00000 -0.00002 -0.00002 1.91264 A37 1.84497 0.00001 0.00000 0.00029 0.00029 1.84525 A38 1.84487 0.00003 0.00000 0.00038 0.00038 1.84525 A39 1.86584 -0.00002 0.00000 0.00011 0.00011 1.86595 A40 1.92836 0.00000 0.00000 0.00003 0.00003 1.92839 A41 1.90815 -0.00001 0.00000 -0.00014 -0.00014 1.90801 A42 1.92846 -0.00001 0.00000 -0.00007 -0.00007 1.92839 A43 1.90788 0.00003 0.00000 0.00013 0.00013 1.90801 A44 1.92412 0.00000 0.00000 -0.00005 -0.00005 1.92407 A45 2.12222 0.00000 0.00000 0.00003 0.00003 2.12224 A46 1.99892 0.00000 0.00000 0.00000 0.00000 1.99892 A47 2.16172 0.00000 0.00000 -0.00003 -0.00003 2.16169 A48 1.99895 -0.00001 0.00000 -0.00003 -0.00003 1.99892 A49 2.12221 0.00000 0.00000 0.00003 0.00003 2.12224 A50 2.16168 0.00000 0.00000 0.00000 0.00000 2.16169 D1 -1.05047 0.00000 0.00000 0.00030 0.00030 -1.05017 D2 0.99033 0.00000 0.00000 0.00029 0.00029 0.99062 D3 3.11346 0.00000 0.00000 0.00022 0.00022 3.11367 D4 1.06624 0.00000 0.00000 0.00035 0.00035 1.06660 D5 3.10704 0.00000 0.00000 0.00035 0.00035 3.10739 D6 -1.05302 0.00000 0.00000 0.00027 0.00027 -1.05275 D7 3.07127 0.00000 0.00000 0.00038 0.00038 3.07165 D8 -1.17112 0.00000 0.00000 0.00038 0.00038 -1.17075 D9 0.95200 0.00000 0.00000 0.00030 0.00030 0.95230 D10 1.05235 -0.00001 0.00000 0.00004 0.00004 1.05239 D11 -3.08871 0.00000 0.00000 0.00010 0.00010 -3.08861 D12 -0.95601 0.00001 0.00000 0.00006 0.00006 -0.95595 D13 -3.10849 -0.00001 0.00000 0.00007 0.00007 -3.10843 D14 -0.96637 0.00000 0.00000 0.00013 0.00013 -0.96624 D15 1.16633 0.00001 0.00000 0.00009 0.00009 1.16642 D16 -0.97257 -0.00001 0.00000 0.00008 0.00008 -0.97248 D17 1.16955 0.00000 0.00000 0.00015 0.00015 1.16970 D18 -2.98093 0.00001 0.00000 0.00011 0.00011 -2.98082 D19 -1.00375 0.00000 0.00000 -0.00010 -0.00010 -1.00385 D20 2.11078 0.00000 0.00000 0.00001 0.00001 2.11079 D21 3.13697 0.00000 0.00000 0.00000 0.00000 3.13697 D22 -0.03169 0.00000 0.00000 0.00011 0.00011 -0.03158 D23 1.02687 0.00000 0.00000 -0.00004 -0.00004 1.02683 D24 -2.14179 0.00000 0.00000 0.00007 0.00007 -2.14171 D25 -3.11389 0.00000 0.00000 0.00022 0.00022 -3.11367 D26 1.04995 0.00000 0.00000 0.00022 0.00022 1.05017 D27 -0.99087 0.00000 0.00000 0.00025 0.00025 -0.99062 D28 1.05252 0.00000 0.00000 0.00022 0.00022 1.05275 D29 -1.06683 0.00000 0.00000 0.00023 0.00023 -1.06660 D30 -3.10765 0.00000 0.00000 0.00026 0.00026 -3.10739 D31 -0.95253 0.00000 0.00000 0.00023 0.00023 -0.95230 D32 -3.07188 0.00000 0.00000 0.00023 0.00023 -3.07164 D33 1.17049 0.00000 0.00000 0.00026 0.00026 1.17075 D34 3.08848 0.00000 0.00000 0.00014 0.00014 3.08862 D35 -1.05246 0.00000 0.00000 0.00007 0.00007 -1.05238 D36 0.95573 0.00001 0.00000 0.00023 0.00023 0.95596 D37 0.96606 0.00000 0.00000 0.00019 0.00019 0.96625 D38 3.10831 0.00000 0.00000 0.00012 0.00012 3.10843 D39 -1.16669 0.00001 0.00000 0.00028 0.00028 -1.16642 D40 -1.16988 0.00000 0.00000 0.00019 0.00019 -1.16969 D41 0.97237 0.00000 0.00000 0.00012 0.00012 0.97249 D42 2.98055 0.00001 0.00000 0.00028 0.00028 2.98083 D43 -2.11101 0.00001 0.00000 0.00022 0.00022 -2.11079 D44 1.00389 0.00000 0.00000 -0.00004 -0.00004 1.00385 D45 0.03138 0.00000 0.00000 0.00020 0.00020 0.03158 D46 -3.13691 0.00000 0.00000 -0.00006 -0.00006 -3.13697 D47 2.14150 0.00000 0.00000 0.00021 0.00021 2.14171 D48 -1.02679 0.00000 0.00000 -0.00005 -0.00005 -1.02683 D49 0.00034 0.00000 0.00000 -0.00034 -0.00034 0.00000 D50 2.09742 0.00000 0.00000 -0.00040 -0.00040 2.09702 D51 -2.09900 0.00000 0.00000 -0.00038 -0.00038 -2.09938 D52 -2.09658 0.00000 0.00000 -0.00045 -0.00045 -2.09702 D53 0.00051 0.00000 0.00000 -0.00051 -0.00051 0.00000 D54 2.08727 0.00000 0.00000 -0.00049 -0.00049 2.08678 D55 2.09983 0.00000 0.00000 -0.00045 -0.00045 2.09938 D56 -2.08627 0.00000 0.00000 -0.00051 -0.00051 -2.08679 D57 0.00049 0.00000 0.00000 -0.00049 -0.00049 0.00000 D58 0.00013 0.00000 0.00000 -0.00014 -0.00014 0.00000 D59 -2.13187 0.00000 0.00000 -0.00018 -0.00018 -2.13205 D60 2.09186 0.00001 0.00000 -0.00015 -0.00015 2.09171 D61 2.13228 0.00000 0.00000 -0.00024 -0.00024 2.13204 D62 0.00028 0.00000 0.00000 -0.00028 -0.00028 0.00000 D63 -2.05918 0.00000 0.00000 -0.00025 -0.00025 -2.05943 D64 -2.09153 0.00000 0.00000 -0.00019 -0.00019 -2.09172 D65 2.05965 0.00000 0.00000 -0.00023 -0.00023 2.05943 D66 0.00019 0.00000 0.00000 -0.00020 -0.00020 0.00000 D67 -2.43555 0.00000 0.00000 0.00078 0.00078 -2.43477 D68 1.70829 0.00001 0.00000 0.00089 0.00089 1.70918 D69 -0.37056 0.00000 0.00000 0.00082 0.00082 -0.36975 D70 2.43523 -0.00001 0.00000 -0.00045 -0.00045 2.43477 D71 0.37024 -0.00001 0.00000 -0.00048 -0.00048 0.36976 D72 -1.70869 0.00000 0.00000 -0.00049 -0.00049 -1.70918 D73 0.63023 -0.00002 0.00000 -0.00127 -0.00127 0.62895 D74 -1.46897 0.00000 0.00000 -0.00127 -0.00127 -1.47024 D75 2.69363 0.00000 0.00000 -0.00113 -0.00113 2.69250 D76 -0.63004 0.00002 0.00000 0.00109 0.00109 -0.62896 D77 1.46909 0.00000 0.00000 0.00115 0.00115 1.47024 D78 -2.69362 0.00002 0.00000 0.00112 0.00112 -2.69250 D79 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D80 -3.11384 0.00000 0.00000 -0.00011 -0.00011 -3.11395 D81 3.11421 0.00000 0.00000 -0.00026 -0.00026 3.11395 D82 0.00037 -0.00001 0.00000 -0.00037 -0.00037 0.00000 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.002179 0.001800 NO RMS Displacement 0.000401 0.001200 YES Predicted change in Energy=-6.977241D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-262|Freq|RB3LYP|6-31G(d)|C9H12O2|JR3915|23- Jan-2018|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 1G(d) Freq||Title Card Required||0,1|C,-1.8869543646,2.7152035178,2.22 63091769|C,-2.9335690738,5.0924711279,2.2874087787|C,-1.8337776862,3.3 460524643,0.8058786051|H,-0.7917806645,3.3871768765,0.4777002875|H,-2. 3739604371,2.6959674879,0.1102731847|C,-2.4598025724,4.76728419,0.8423 362558|H,-1.7323020343,5.5219843076,0.5319753547|H,-3.3173638924,4.836 863751,0.1655599474|H,-3.4038745705,6.0795669866,2.329851607|H,-1.4762 04686,1.7010283846,2.2172656414|C,-1.7108089045,5.0407777742,3.2283363 087|H,-2.0045374501,5.3196246965,4.2487545215|C,-1.0813275521,3.610862 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File lengths (MBytes): RWF= 101 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 23 21:14:34 2018.