Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7824. 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 08-Dec-2016 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Exercise 2 - thursday\Reactants \exo_b3lyp_optmin.chk Default route: MaxDisk=10GB ------------------------------------------------------------------- # opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine ------------------------------------------------------------------- 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=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.64243 0.68637 -1.00448 C -0.64308 -0.6923 -0.99969 C -2.38083 0.00278 0.3458 H -3.4136 0.00244 -0.02761 H -2.26523 0.00614 1.43701 O -1.69881 1.16531 -0.19861 O -1.7009 -1.16437 -0.19129 H -0.31017 1.43289 -1.69778 H -0.31456 -1.44304 -1.69051 C 2.02587 0.71015 -0.70195 C 1.13637 1.36346 0.10987 C 0.69587 0.77501 1.4245 C 0.69322 -0.76516 1.4294 C 1.12924 -1.36358 0.11759 C 2.02263 -0.7195 -0.69766 H 2.59801 1.23204 -1.46252 H 0.96609 2.43631 0.01426 H 1.3905 1.14712 2.20742 H 1.38837 -1.13468 2.2131 H 0.95514 -2.43653 0.02947 H 2.59257 -1.24867 -1.45477 H -0.307 -1.15222 1.71018 H -0.30367 1.16729 1.70069 Add virtual bond connecting atoms C11 and C1 Dist= 4.17D+00. Add virtual bond connecting atoms C11 and H8 Dist= 4.38D+00. Add virtual bond connecting atoms C14 and C2 Dist= 4.16D+00. Add virtual bond connecting atoms C14 and H9 Dist= 4.38D+00. Add virtual bond connecting atoms H20 and H9 Dist= 4.45D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3787 estimate D2E/DX2 ! ! R2 R(1,6) 1.4123 estimate D2E/DX2 ! ! R3 R(1,8) 1.0716 estimate D2E/DX2 ! ! R4 R(1,11) 2.2055 estimate D2E/DX2 ! ! R5 R(2,7) 1.4126 estimate D2E/DX2 ! ! R6 R(2,9) 1.0718 estimate D2E/DX2 ! ! R7 R(2,14) 2.2 estimate D2E/DX2 ! ! R8 R(3,4) 1.0982 estimate D2E/DX2 ! ! R9 R(3,5) 1.0973 estimate D2E/DX2 ! ! R10 R(3,6) 1.4536 estimate D2E/DX2 ! ! R11 R(3,7) 1.4536 estimate D2E/DX2 ! ! R12 R(8,11) 2.3162 estimate D2E/DX2 ! ! R13 R(9,14) 2.3152 estimate D2E/DX2 ! ! R14 R(9,20) 2.3574 estimate D2E/DX2 ! ! R15 R(10,11) 1.3701 estimate D2E/DX2 ! ! R16 R(10,15) 1.4297 estimate D2E/DX2 ! ! R17 R(10,16) 1.0854 estimate D2E/DX2 ! ! R18 R(11,12) 1.5062 estimate D2E/DX2 ! ! R19 R(11,17) 1.0905 estimate D2E/DX2 ! ! R20 R(12,13) 1.5402 estimate D2E/DX2 ! ! R21 R(12,18) 1.1108 estimate D2E/DX2 ! ! R22 R(12,23) 1.1087 estimate D2E/DX2 ! ! R23 R(13,14) 1.5063 estimate D2E/DX2 ! ! R24 R(13,19) 1.1108 estimate D2E/DX2 ! ! R25 R(13,22) 1.1086 estimate D2E/DX2 ! ! R26 R(14,15) 1.3703 estimate D2E/DX2 ! ! R27 R(14,20) 1.0905 estimate D2E/DX2 ! ! R28 R(15,21) 1.0854 estimate D2E/DX2 ! ! A1 A(2,1,6) 109.6806 estimate D2E/DX2 ! ! A2 A(2,1,8) 134.3483 estimate D2E/DX2 ! ! A3 A(2,1,11) 107.7952 estimate D2E/DX2 ! ! A4 A(6,1,8) 111.3969 estimate D2E/DX2 ! ! A5 A(6,1,11) 102.1721 estimate D2E/DX2 ! ! A6 A(1,2,7) 109.6654 estimate D2E/DX2 ! ! A7 A(1,2,9) 134.271 estimate D2E/DX2 ! ! A8 A(1,2,14) 107.8492 estimate D2E/DX2 ! ! A9 A(7,2,9) 111.3657 estimate D2E/DX2 ! ! A10 A(7,2,14) 102.1619 estimate D2E/DX2 ! ! A11 A(4,3,5) 115.9257 estimate D2E/DX2 ! ! A12 A(4,3,6) 108.3084 estimate D2E/DX2 ! ! A13 A(4,3,7) 108.3005 estimate D2E/DX2 ! ! A14 A(5,3,6) 108.6966 estimate D2E/DX2 ! ! A15 A(5,3,7) 108.6999 estimate D2E/DX2 ! ! A16 A(6,3,7) 106.5163 estimate D2E/DX2 ! ! A17 A(1,6,3) 107.0633 estimate D2E/DX2 ! ! A18 A(2,7,3) 107.0622 estimate D2E/DX2 ! ! A19 A(2,9,20) 89.4276 estimate D2E/DX2 ! ! A20 A(11,10,15) 118.2675 estimate D2E/DX2 ! ! A21 A(11,10,16) 121.8798 estimate D2E/DX2 ! ! A22 A(15,10,16) 118.9542 estimate D2E/DX2 ! ! A23 A(1,11,10) 94.4649 estimate D2E/DX2 ! ! A24 A(1,11,12) 94.8863 estimate D2E/DX2 ! ! A25 A(1,11,17) 97.5732 estimate D2E/DX2 ! ! A26 A(8,11,10) 87.5538 estimate D2E/DX2 ! ! A27 A(8,11,12) 120.6798 estimate D2E/DX2 ! ! A28 A(8,11,17) 78.7296 estimate D2E/DX2 ! ! A29 A(10,11,12) 121.3838 estimate D2E/DX2 ! ! A30 A(10,11,17) 121.2359 estimate D2E/DX2 ! ! A31 A(12,11,17) 114.5341 estimate D2E/DX2 ! ! A32 A(11,12,13) 113.2017 estimate D2E/DX2 ! ! A33 A(11,12,18) 107.5426 estimate D2E/DX2 ! ! A34 A(11,12,23) 110.0514 estimate D2E/DX2 ! ! A35 A(13,12,18) 109.5004 estimate D2E/DX2 ! ! A36 A(13,12,23) 110.5769 estimate D2E/DX2 ! ! A37 A(18,12,23) 105.6439 estimate D2E/DX2 ! ! A38 A(12,13,14) 113.2032 estimate D2E/DX2 ! ! A39 A(12,13,19) 109.5005 estimate D2E/DX2 ! ! A40 A(12,13,22) 110.578 estimate D2E/DX2 ! ! A41 A(14,13,19) 107.5242 estimate D2E/DX2 ! ! A42 A(14,13,22) 110.0602 estimate D2E/DX2 ! ! A43 A(19,13,22) 105.6508 estimate D2E/DX2 ! ! A44 A(2,14,13) 95.0411 estimate D2E/DX2 ! ! A45 A(2,14,15) 94.5694 estimate D2E/DX2 ! ! A46 A(2,14,20) 97.5023 estimate D2E/DX2 ! ! A47 A(9,14,13) 120.8805 estimate D2E/DX2 ! ! A48 A(9,14,15) 87.5974 estimate D2E/DX2 ! ! A49 A(13,14,15) 121.3395 estimate D2E/DX2 ! ! A50 A(13,14,20) 114.5202 estimate D2E/DX2 ! ! A51 A(15,14,20) 121.2295 estimate D2E/DX2 ! ! A52 A(10,15,14) 118.2493 estimate D2E/DX2 ! ! A53 A(10,15,21) 118.9631 estimate D2E/DX2 ! ! A54 A(14,15,21) 121.8843 estimate D2E/DX2 ! ! D1 D(6,1,2,7) 0.0526 estimate D2E/DX2 ! ! D2 D(6,1,2,9) 152.7627 estimate D2E/DX2 ! ! D3 D(6,1,2,14) -110.4418 estimate D2E/DX2 ! ! D4 D(8,1,2,7) -153.0033 estimate D2E/DX2 ! ! D5 D(8,1,2,9) -0.2932 estimate D2E/DX2 ! ! D6 D(8,1,2,14) 96.5024 estimate D2E/DX2 ! ! D7 D(11,1,2,7) 110.5389 estimate D2E/DX2 ! ! D8 D(11,1,2,9) -96.751 estimate D2E/DX2 ! ! D9 D(11,1,2,14) 0.0445 estimate D2E/DX2 ! ! D10 D(2,1,6,3) 0.6402 estimate D2E/DX2 ! ! D11 D(8,1,6,3) 160.2742 estimate D2E/DX2 ! ! D12 D(11,1,6,3) -113.5137 estimate D2E/DX2 ! ! D13 D(2,1,11,10) 58.3383 estimate D2E/DX2 ! ! D14 D(2,1,11,12) -63.7303 estimate D2E/DX2 ! ! D15 D(2,1,11,17) -179.311 estimate D2E/DX2 ! ! D16 D(6,1,11,10) 173.8735 estimate D2E/DX2 ! ! D17 D(6,1,11,12) 51.8049 estimate D2E/DX2 ! ! D18 D(6,1,11,17) -63.7758 estimate D2E/DX2 ! ! D19 D(1,2,7,3) -0.7234 estimate D2E/DX2 ! ! D20 D(9,2,7,3) -160.0813 estimate D2E/DX2 ! ! D21 D(14,2,7,3) 113.4807 estimate D2E/DX2 ! ! D22 D(1,2,9,20) 126.9776 estimate D2E/DX2 ! ! D23 D(7,2,9,20) -80.6429 estimate D2E/DX2 ! ! D24 D(1,2,14,13) 63.6378 estimate D2E/DX2 ! ! D25 D(1,2,14,15) -58.4246 estimate D2E/DX2 ! ! D26 D(1,2,14,20) 179.2222 estimate D2E/DX2 ! ! D27 D(7,2,14,13) -51.897 estimate D2E/DX2 ! ! D28 D(7,2,14,15) -173.9594 estimate D2E/DX2 ! ! D29 D(7,2,14,20) 63.6874 estimate D2E/DX2 ! ! D30 D(4,3,6,1) -117.3592 estimate D2E/DX2 ! ! D31 D(5,3,6,1) 115.9034 estimate D2E/DX2 ! ! D32 D(7,3,6,1) -1.0579 estimate D2E/DX2 ! ! D33 D(4,3,7,2) 117.3952 estimate D2E/DX2 ! ! D34 D(5,3,7,2) -115.8705 estimate D2E/DX2 ! ! D35 D(6,3,7,2) 1.0885 estimate D2E/DX2 ! ! D36 D(2,9,14,20) 132.7009 estimate D2E/DX2 ! ! D37 D(15,10,11,1) -66.9233 estimate D2E/DX2 ! ! D38 D(15,10,11,8) -93.3303 estimate D2E/DX2 ! ! D39 D(15,10,11,12) 31.5711 estimate D2E/DX2 ! ! D40 D(15,10,11,17) -168.5751 estimate D2E/DX2 ! ! D41 D(16,10,11,1) 102.1087 estimate D2E/DX2 ! ! D42 D(16,10,11,8) 75.7016 estimate D2E/DX2 ! ! D43 D(16,10,11,12) -159.3969 estimate D2E/DX2 ! ! D44 D(16,10,11,17) 0.4569 estimate D2E/DX2 ! ! D45 D(11,10,15,14) 0.0475 estimate D2E/DX2 ! ! D46 D(11,10,15,21) 169.3794 estimate D2E/DX2 ! ! D47 D(16,10,15,14) -169.3123 estimate D2E/DX2 ! ! D48 D(16,10,15,21) 0.0195 estimate D2E/DX2 ! ! D49 D(1,11,12,13) 68.1839 estimate D2E/DX2 ! ! D50 D(1,11,12,18) -170.725 estimate D2E/DX2 ! ! D51 D(1,11,12,23) -56.1151 estimate D2E/DX2 ! ! D52 D(8,11,12,13) 77.6081 estimate D2E/DX2 ! ! D53 D(8,11,12,18) -161.3008 estimate D2E/DX2 ! ! D54 D(8,11,12,23) -46.6909 estimate D2E/DX2 ! ! D55 D(10,11,12,13) -30.0765 estimate D2E/DX2 ! ! D56 D(10,11,12,18) 91.0146 estimate D2E/DX2 ! ! D57 D(10,11,12,23) -154.3755 estimate D2E/DX2 ! ! D58 D(17,11,12,13) 168.8113 estimate D2E/DX2 ! ! D59 D(17,11,12,18) -70.0975 estimate D2E/DX2 ! ! D60 D(17,11,12,23) 44.5123 estimate D2E/DX2 ! ! D61 D(11,12,13,14) -0.1087 estimate D2E/DX2 ! ! D62 D(11,12,13,19) 119.848 estimate D2E/DX2 ! ! D63 D(11,12,13,22) -124.1344 estimate D2E/DX2 ! ! D64 D(18,12,13,14) -120.0878 estimate D2E/DX2 ! ! D65 D(18,12,13,19) -0.1311 estimate D2E/DX2 ! ! D66 D(18,12,13,22) 115.8865 estimate D2E/DX2 ! ! D67 D(23,12,13,14) 123.9036 estimate D2E/DX2 ! ! D68 D(23,12,13,19) -116.1397 estimate D2E/DX2 ! ! D69 D(23,12,13,22) -0.1221 estimate D2E/DX2 ! ! D70 D(12,13,14,2) -68.2022 estimate D2E/DX2 ! ! D71 D(12,13,14,9) -77.6059 estimate D2E/DX2 ! ! D72 D(12,13,14,15) 30.2715 estimate D2E/DX2 ! ! D73 D(12,13,14,20) -168.8228 estimate D2E/DX2 ! ! D74 D(19,13,14,2) 170.7184 estimate D2E/DX2 ! ! D75 D(19,13,14,9) 161.3147 estimate D2E/DX2 ! ! D76 D(19,13,14,15) -90.8079 estimate D2E/DX2 ! ! D77 D(19,13,14,20) 70.0979 estimate D2E/DX2 ! ! D78 D(22,13,14,2) 56.106 estimate D2E/DX2 ! ! D79 D(22,13,14,9) 46.7023 estimate D2E/DX2 ! ! D80 D(22,13,14,15) 154.5797 estimate D2E/DX2 ! ! D81 D(22,13,14,20) -44.5146 estimate D2E/DX2 ! ! D82 D(2,14,15,10) 67.0403 estimate D2E/DX2 ! ! D83 D(2,14,15,21) -101.9633 estimate D2E/DX2 ! ! D84 D(9,14,15,10) 93.4673 estimate D2E/DX2 ! ! D85 D(9,14,15,21) -75.5363 estimate D2E/DX2 ! ! D86 D(13,14,15,10) -31.6955 estimate D2E/DX2 ! ! D87 D(13,14,15,21) 159.301 estimate D2E/DX2 ! ! D88 D(20,14,15,10) 168.673 estimate D2E/DX2 ! ! D89 D(20,14,15,21) -0.3306 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 -0.642432 0.686369 -1.004477 2 6 0 -0.643076 -0.692303 -0.999686 3 6 0 -2.380833 0.002779 0.345804 4 1 0 -3.413602 0.002440 -0.027612 5 1 0 -2.265230 0.006143 1.437008 6 8 0 -1.698808 1.165311 -0.198614 7 8 0 -1.700896 -1.164368 -0.191290 8 1 0 -0.310168 1.432888 -1.697779 9 1 0 -0.314557 -1.443043 -1.690514 10 6 0 2.025868 0.710151 -0.701954 11 6 0 1.136373 1.363460 0.109870 12 6 0 0.695874 0.775014 1.424496 13 6 0 0.693224 -0.765162 1.429400 14 6 0 1.129235 -1.363581 0.117587 15 6 0 2.022626 -0.719499 -0.697655 16 1 0 2.598009 1.232043 -1.462522 17 1 0 0.966092 2.436306 0.014257 18 1 0 1.390504 1.147124 2.207416 19 1 0 1.388374 -1.134678 2.213095 20 1 0 0.955144 -2.436532 0.029471 21 1 0 2.592569 -1.248669 -1.454770 22 1 0 -0.306998 -1.152219 1.710184 23 1 0 -0.303667 1.167288 1.700686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378680 0.000000 3 C 2.304906 2.305056 0.000000 4 H 3.016854 3.017186 1.098204 0.000000 5 H 3.009490 3.009433 1.097316 1.861151 0.000000 6 O 1.412349 2.281889 1.453626 2.078949 2.083210 7 O 2.281852 1.412562 1.453622 2.078844 2.083248 8 H 1.071615 2.261548 3.241774 3.803543 3.960399 9 H 2.261094 1.071811 3.241371 3.802466 3.960639 10 C 2.685500 3.029651 4.584450 5.526611 4.846061 11 C 2.205531 2.936616 3.778605 4.751163 3.895447 12 C 2.774677 3.134081 3.350530 4.426430 3.059323 13 C 3.132838 2.773349 3.348692 4.424717 3.057355 14 C 2.932597 2.200000 3.773539 4.745995 3.890939 15 C 3.028719 2.682896 4.582679 5.524738 4.844487 16 H 3.317834 3.797625 5.437831 6.301615 5.793203 17 H 2.586010 3.661379 4.151371 5.010706 4.286182 18 H 3.829018 4.219531 4.358682 5.420801 3.906374 19 H 4.218193 3.826806 4.357465 5.419666 3.905458 20 H 3.657022 2.579885 4.144761 5.003777 4.280027 21 H 3.796362 3.314520 5.435340 6.298900 5.790954 22 H 3.295801 2.769091 2.737945 3.742213 2.291528 23 H 2.768384 3.296253 2.739782 3.743739 2.294671 6 7 8 9 10 6 O 0.000000 7 O 2.329691 0.000000 8 H 2.060926 3.308984 0.000000 9 H 3.308387 2.060890 2.875944 0.000000 10 C 3.785992 4.202781 2.640280 3.330328 0.000000 11 C 2.858789 3.811916 2.316225 3.636350 1.370063 12 C 2.919130 3.480873 3.345672 3.955254 2.508960 13 C 3.478358 2.918529 3.951894 3.347986 2.914645 14 C 3.806981 2.853898 3.631484 2.315184 2.403323 15 C 4.201264 3.784036 3.327904 2.640399 1.429660 16 H 4.479347 5.083247 2.924582 3.961200 1.085440 17 H 2.960141 4.485524 2.359397 4.426698 2.148417 18 H 3.915758 4.544617 4.269016 4.980969 3.009828 19 H 4.542795 3.914785 4.977186 4.270038 3.508177 20 H 4.479817 2.953250 4.422309 2.357437 3.403387 21 H 5.081451 4.476308 3.959253 2.923138 2.173674 22 H 3.309319 2.357690 4.277499 3.413119 3.837850 23 H 2.356642 3.311864 3.408834 4.279507 3.377630 11 12 13 14 15 11 C 0.000000 12 C 1.506171 0.000000 13 C 2.543339 1.540186 0.000000 14 C 2.727061 2.543502 1.506341 0.000000 15 C 2.403385 2.915024 2.508736 1.370259 0.000000 16 H 2.150829 3.487387 3.997530 3.375101 2.173615 17 H 1.090475 2.195833 3.510909 3.804791 3.403261 18 H 2.123931 1.110829 2.179070 3.277085 3.510455 19 H 3.275325 2.179075 1.110835 2.123842 3.007842 20 H 3.805161 3.511032 2.195878 1.090548 2.148588 21 H 3.375177 3.997864 3.487080 2.151013 1.085393 22 H 3.312547 2.191255 1.108646 2.154949 3.378178 23 H 2.154738 1.108712 2.191290 3.311300 3.837140 16 17 18 19 20 16 H 0.000000 17 H 2.508840 0.000000 18 H 3.864418 2.579159 0.000000 19 H 4.535939 4.214871 2.281810 0.000000 20 H 4.287597 4.872874 4.216109 2.578900 0.000000 21 H 2.480730 4.287483 4.538325 3.862164 2.509014 22 H 4.918316 4.168266 2.900988 1.768478 2.463181 23 H 4.292994 2.463075 1.768445 2.902518 4.167143 21 22 23 21 H 0.000000 22 H 4.293451 0.000000 23 H 4.917513 2.319529 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 0.642432 -0.686369 -1.004477 2 6 0 0.643076 0.692303 -0.999686 3 6 0 2.380833 -0.002779 0.345804 4 1 0 3.413602 -0.002440 -0.027612 5 1 0 2.265230 -0.006143 1.437008 6 8 0 1.698808 -1.165311 -0.198614 7 8 0 1.700896 1.164368 -0.191290 8 1 0 0.310168 -1.432888 -1.697779 9 1 0 0.314557 1.443043 -1.690514 10 6 0 -2.025868 -0.710151 -0.701954 11 6 0 -1.136373 -1.363460 0.109870 12 6 0 -0.695874 -0.775014 1.424496 13 6 0 -0.693224 0.765162 1.429400 14 6 0 -1.129235 1.363581 0.117587 15 6 0 -2.022626 0.719499 -0.697655 16 1 0 -2.598009 -1.232043 -1.462522 17 1 0 -0.966092 -2.436306 0.014257 18 1 0 -1.390504 -1.147124 2.207416 19 1 0 -1.388374 1.134678 2.213095 20 1 0 -0.955144 2.436532 0.029471 21 1 0 -2.592569 1.248669 -1.454770 22 1 0 0.306998 1.152219 1.710184 23 1 0 0.303667 -1.167288 1.700686 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9005945 1.0911732 1.0143266 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 659.7900015999 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= 8.15D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.474790350 A.U. after 15 cycles NFock= 15 Conv=0.70D-08 -V/T= 2.0092 ********************************************************************** 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 -- -19.17113 -19.17101 -10.29390 -10.23724 -10.23661 Alpha occ. eigenvalues -- -10.18633 -10.18623 -10.18055 -10.18035 -10.16680 Alpha occ. eigenvalues -- -10.16635 -1.08860 -0.99928 -0.83493 -0.76155 Alpha occ. eigenvalues -- -0.73500 -0.73368 -0.64275 -0.61267 -0.60205 Alpha occ. eigenvalues -- -0.58614 -0.52898 -0.51170 -0.49455 -0.47012 Alpha occ. eigenvalues -- -0.44288 -0.44264 -0.43562 -0.40966 -0.40307 Alpha occ. eigenvalues -- -0.38867 -0.38303 -0.37192 -0.35615 -0.34765 Alpha occ. eigenvalues -- -0.32541 -0.31695 -0.31404 -0.28128 -0.20031 Alpha occ. eigenvalues -- -0.18202 Alpha virt. eigenvalues -- -0.00426 0.02135 0.08006 0.10661 0.11292 Alpha virt. eigenvalues -- 0.12155 0.12386 0.13107 0.14031 0.14688 Alpha virt. eigenvalues -- 0.16373 0.16738 0.17505 0.19219 0.19281 Alpha virt. eigenvalues -- 0.20302 0.22759 0.23602 0.24632 0.25213 Alpha virt. eigenvalues -- 0.30287 0.32534 0.33156 0.36848 0.43977 Alpha virt. eigenvalues -- 0.46846 0.48874 0.49046 0.51196 0.52834 Alpha virt. eigenvalues -- 0.54283 0.54516 0.55329 0.55907 0.57794 Alpha virt. eigenvalues -- 0.60385 0.61854 0.64954 0.65028 0.67532 Alpha virt. eigenvalues -- 0.69426 0.71328 0.71898 0.75141 0.76479 Alpha virt. eigenvalues -- 0.77647 0.80167 0.80636 0.81571 0.83437 Alpha virt. eigenvalues -- 0.84970 0.85510 0.85857 0.88140 0.88430 Alpha virt. eigenvalues -- 0.89183 0.89329 0.89778 0.91219 0.92790 Alpha virt. eigenvalues -- 0.94469 0.95366 0.99823 1.02596 1.02727 Alpha virt. eigenvalues -- 1.04112 1.09092 1.10112 1.13225 1.17811 Alpha virt. eigenvalues -- 1.17974 1.22174 1.24017 1.27659 1.29825 Alpha virt. eigenvalues -- 1.37834 1.38556 1.41888 1.42303 1.44443 Alpha virt. eigenvalues -- 1.48204 1.48662 1.52199 1.52997 1.60380 Alpha virt. eigenvalues -- 1.64986 1.67274 1.70474 1.73281 1.77885 Alpha virt. eigenvalues -- 1.78401 1.78973 1.86492 1.86730 1.89888 Alpha virt. eigenvalues -- 1.91729 1.92944 1.96336 1.98248 1.98709 Alpha virt. eigenvalues -- 2.00737 2.02937 2.03801 2.04232 2.10916 Alpha virt. eigenvalues -- 2.13157 2.14773 2.17283 2.20622 2.24002 Alpha virt. eigenvalues -- 2.25405 2.26583 2.29629 2.31298 2.33102 Alpha virt. eigenvalues -- 2.37971 2.41043 2.42064 2.44142 2.46697 Alpha virt. eigenvalues -- 2.47437 2.52758 2.54595 2.60067 2.64916 Alpha virt. eigenvalues -- 2.66808 2.69105 2.70010 2.70929 2.73407 Alpha virt. eigenvalues -- 2.76093 2.84516 2.85821 2.87637 2.95463 Alpha virt. eigenvalues -- 3.12800 3.16062 4.01842 4.14526 4.15167 Alpha virt. eigenvalues -- 4.24397 4.27582 4.37362 4.41479 4.46287 Alpha virt. eigenvalues -- 4.49946 4.67530 4.91808 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.953612 0.491868 -0.051709 0.003219 0.005467 0.207502 2 C 0.491868 4.954204 -0.051750 0.003243 0.005442 -0.033048 3 C -0.051709 -0.051750 4.679090 0.364592 0.358142 0.246115 4 H 0.003219 0.003243 0.364592 0.612099 -0.062079 -0.038434 5 H 0.005467 0.005442 0.358142 -0.062079 0.637463 -0.046737 6 O 0.207502 -0.033048 0.246115 -0.038434 -0.046737 8.238504 7 O -0.032993 0.207214 0.246177 -0.038447 -0.046767 -0.040338 8 H 0.385610 -0.039253 0.005762 0.000076 -0.000336 -0.038073 9 H -0.039221 0.385666 0.005754 0.000079 -0.000338 0.002468 10 C -0.033527 -0.031804 -0.000120 0.000012 -0.000059 0.000982 11 C 0.114852 -0.011750 0.000023 -0.000099 0.000679 -0.015516 12 C -0.007294 -0.017235 -0.000260 0.000075 0.000881 -0.008837 13 C -0.017392 -0.007480 -0.000245 0.000076 0.000863 0.000824 14 C -0.011822 0.115464 0.000020 -0.000100 0.000688 -0.000501 15 C -0.032065 -0.034278 -0.000119 0.000012 -0.000061 0.000915 16 H 0.000653 0.000001 0.000000 0.000000 0.000000 -0.000026 17 H -0.011570 0.001719 -0.000073 0.000000 0.000010 0.001129 18 H 0.002369 0.000370 -0.000039 -0.000002 0.000032 0.000154 19 H 0.000372 0.002384 -0.000039 -0.000002 0.000033 -0.000036 20 H 0.001756 -0.011709 -0.000075 0.000000 0.000011 -0.000020 21 H -0.000006 0.000647 0.000000 0.000000 0.000000 0.000002 22 H 0.000997 -0.012728 -0.000532 0.000348 -0.001975 0.000160 23 H -0.012830 0.000997 -0.000527 0.000348 -0.001983 0.017244 7 8 9 10 11 12 1 C -0.032993 0.385610 -0.039221 -0.033527 0.114852 -0.007294 2 C 0.207214 -0.039253 0.385666 -0.031804 -0.011750 -0.017235 3 C 0.246177 0.005762 0.005754 -0.000120 0.000023 -0.000260 4 H -0.038447 0.000076 0.000079 0.000012 -0.000099 0.000075 5 H -0.046767 -0.000336 -0.000338 -0.000059 0.000679 0.000881 6 O -0.040338 -0.038073 0.002468 0.000982 -0.015516 -0.008837 7 O 8.239127 0.002469 -0.038109 0.000905 -0.000485 0.000794 8 H 0.002469 0.538996 -0.000389 -0.007176 -0.026088 0.000850 9 H -0.038109 -0.000389 0.539458 0.002114 0.001388 0.000332 10 C 0.000905 -0.007176 0.002114 4.921922 0.550957 -0.021705 11 C -0.000485 -0.026088 0.001388 0.550957 5.023558 0.375985 12 C 0.000794 0.000850 0.000332 -0.021705 0.375985 5.062791 13 C -0.008801 0.000340 0.000900 -0.031025 -0.034109 0.338558 14 C -0.015657 0.001378 -0.026464 -0.042375 -0.025285 -0.034043 15 C 0.001013 0.002148 -0.007225 0.516511 -0.042554 -0.031018 16 H 0.000002 0.000776 -0.000012 0.368759 -0.054279 0.005650 17 H -0.000019 -0.001516 -0.000039 -0.042989 0.363390 -0.051363 18 H -0.000036 -0.000090 0.000005 -0.005949 -0.038977 0.372961 19 H 0.000154 0.000005 -0.000091 0.001911 0.002180 -0.032632 20 H 0.001148 -0.000039 -0.001580 0.006988 0.000188 0.005354 21 H -0.000026 -0.000012 0.000791 -0.050491 0.006254 -0.000150 22 H 0.017169 -0.000065 0.000695 0.001071 0.001656 -0.030469 23 H 0.000166 0.000694 -0.000065 0.003505 -0.033218 0.351675 13 14 15 16 17 18 1 C -0.017392 -0.011822 -0.032065 0.000653 -0.011570 0.002369 2 C -0.007480 0.115464 -0.034278 0.000001 0.001719 0.000370 3 C -0.000245 0.000020 -0.000119 0.000000 -0.000073 -0.000039 4 H 0.000076 -0.000100 0.000012 0.000000 0.000000 -0.000002 5 H 0.000863 0.000688 -0.000061 0.000000 0.000010 0.000032 6 O 0.000824 -0.000501 0.000915 -0.000026 0.001129 0.000154 7 O -0.008801 -0.015657 0.001013 0.000002 -0.000019 -0.000036 8 H 0.000340 0.001378 0.002148 0.000776 -0.001516 -0.000090 9 H 0.000900 -0.026464 -0.007225 -0.000012 -0.000039 0.000005 10 C -0.031025 -0.042375 0.516511 0.368759 -0.042989 -0.005949 11 C -0.034109 -0.025285 -0.042554 -0.054279 0.363390 -0.038977 12 C 0.338558 -0.034043 -0.031018 0.005650 -0.051363 0.372961 13 C 5.062886 0.375826 -0.021610 -0.000152 0.005357 -0.032679 14 C 0.375826 5.024357 0.550127 0.006254 0.000183 0.002206 15 C -0.021610 0.550127 4.923757 -0.050549 0.006985 0.001894 16 H -0.000152 0.006254 -0.050549 0.623315 -0.007697 -0.000075 17 H 0.005357 0.000183 0.006985 -0.007697 0.610740 -0.000623 18 H -0.032679 0.002206 0.001894 -0.000075 -0.000623 0.603651 19 H 0.372935 -0.038941 -0.005983 0.000005 -0.000124 -0.013424 20 H -0.051327 0.363374 -0.042965 -0.000142 0.000000 -0.000123 21 H 0.005648 -0.054297 0.368796 -0.007208 -0.000142 0.000005 22 H 0.351721 -0.033236 0.003526 0.000016 -0.000174 0.004595 23 H -0.030423 0.001635 0.001079 -0.000191 -0.000802 -0.040651 19 20 21 22 23 1 C 0.000372 0.001756 -0.000006 0.000997 -0.012830 2 C 0.002384 -0.011709 0.000647 -0.012728 0.000997 3 C -0.000039 -0.000075 0.000000 -0.000532 -0.000527 4 H -0.000002 0.000000 0.000000 0.000348 0.000348 5 H 0.000033 0.000011 0.000000 -0.001975 -0.001983 6 O -0.000036 -0.000020 0.000002 0.000160 0.017244 7 O 0.000154 0.001148 -0.000026 0.017169 0.000166 8 H 0.000005 -0.000039 -0.000012 -0.000065 0.000694 9 H -0.000091 -0.001580 0.000791 0.000695 -0.000065 10 C 0.001911 0.006988 -0.050491 0.001071 0.003505 11 C 0.002180 0.000188 0.006254 0.001656 -0.033218 12 C -0.032632 0.005354 -0.000150 -0.030469 0.351675 13 C 0.372935 -0.051327 0.005648 0.351721 -0.030423 14 C -0.038941 0.363374 -0.054297 -0.033236 0.001635 15 C -0.005983 -0.042965 0.368796 0.003526 0.001079 16 H 0.000005 -0.000142 -0.007208 0.000016 -0.000191 17 H -0.000124 0.000000 -0.000142 -0.000174 -0.000802 18 H -0.013424 -0.000123 0.000005 0.004595 -0.040651 19 H 0.603524 -0.000629 -0.000074 -0.040598 0.004600 20 H -0.000629 0.610705 -0.007696 -0.000802 -0.000175 21 H -0.000074 -0.007696 0.623286 -0.000190 0.000016 22 H -0.040598 -0.000802 -0.000190 0.605667 -0.013679 23 H 0.004600 -0.000175 0.000016 -0.013679 0.605662 Mulliken charges: 1 1 C 0.082152 2 C 0.081819 3 C 0.199814 4 H 0.154983 5 H 0.150623 6 O -0.494433 7 O -0.494657 8 H 0.173932 9 H 0.173883 10 C -0.108419 11 C -0.158748 12 C -0.280902 13 C -0.280692 14 C -0.158792 15 C -0.108336 16 H 0.114898 17 H 0.127618 18 H 0.144423 19 H 0.144468 20 H 0.127759 21 H 0.114851 22 H 0.146828 23 H 0.146924 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.256084 2 C 0.255703 3 C 0.505421 6 O -0.494433 7 O -0.494657 10 C 0.006479 11 C -0.031130 12 C 0.010446 13 C 0.010605 14 C -0.031033 15 C 0.006516 Electronic spatial extent (au): = 1396.6144 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3440 Y= -0.0001 Z= -0.1846 Tot= 0.3904 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0272 YY= -65.9816 ZZ= -61.7920 XY= -0.0062 XZ= 2.9043 YZ= -0.0168 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.4270 YY= -1.3813 ZZ= 2.8083 XY= -0.0062 XZ= 2.9043 YZ= -0.0168 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 36.3466 YYY= 0.0529 ZZZ= -2.2076 XYY= -4.8998 XXY= -0.0562 XXZ= 1.3163 XZZ= 3.1148 YZZ= -0.0196 YYZ= -5.1802 XYZ= -0.0346 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -937.7170 YYYY= -455.6873 ZZZZ= -405.0597 XXXY= -0.1186 XXXZ= 20.1622 YYYX= 0.0326 YYYZ= -0.0249 ZZZX= 1.4562 ZZZY= 0.0830 XXYY= -256.9542 XXZZ= -216.9824 YYZZ= -137.6840 XXYZ= -0.0821 YYXZ= 3.6556 ZZXY= 0.0187 N-N= 6.597900015999D+02 E-N=-2.484696935311D+03 KE= 4.958992188799D+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 -0.012776593 0.017806369 0.013680555 2 6 -0.012715147 -0.017701176 0.013713622 3 6 0.022343510 -0.000122015 -0.021269232 4 1 -0.001044381 0.000041456 0.008027295 5 1 -0.007394822 0.000008628 -0.001952102 6 8 -0.006787356 -0.016713283 -0.001066038 7 8 -0.006797906 0.016753247 -0.001150258 8 1 -0.004200556 -0.005951616 -0.009893208 9 1 -0.004209845 0.005959446 -0.009858288 10 6 0.021160487 -0.025777324 -0.001136925 11 6 -0.011558437 0.005405030 0.002989643 12 6 -0.000601702 0.008979998 0.012990575 13 6 -0.000559957 -0.008893443 0.013048925 14 6 -0.011512771 -0.005367458 0.003015153 15 6 0.021386778 0.025624428 -0.001232770 16 1 -0.001046749 0.001814149 -0.001838051 17 1 0.004449884 -0.000145795 -0.000338813 18 1 -0.004666057 -0.001815163 -0.004759319 19 1 -0.004680613 0.001803548 -0.004781728 20 1 0.004467171 0.000174763 -0.000327912 21 1 -0.001047646 -0.001821535 -0.001852335 22 1 0.008889376 0.000171691 -0.003009858 23 1 0.008903332 -0.000233942 -0.002998929 ------------------------------------------------------------------- Cartesian Forces: Max 0.025777324 RMS 0.009898616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017942264 RMS 0.004138171 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 --- 0.00618 0.01135 0.01593 0.01815 0.02170 Eigenvalues --- 0.02368 0.02522 0.02561 0.02657 0.03122 Eigenvalues --- 0.03416 0.03769 0.04255 0.04457 0.04613 Eigenvalues --- 0.04721 0.04938 0.05634 0.05983 0.06598 Eigenvalues --- 0.07290 0.07629 0.07971 0.08020 0.08373 Eigenvalues --- 0.08808 0.09262 0.10071 0.10742 0.11372 Eigenvalues --- 0.11589 0.11735 0.12319 0.12731 0.13297 Eigenvalues --- 0.15218 0.15754 0.16118 0.19663 0.20465 Eigenvalues --- 0.25695 0.29032 0.30098 0.31231 0.32512 Eigenvalues --- 0.32512 0.32615 0.32737 0.32744 0.32936 Eigenvalues --- 0.33144 0.33882 0.33981 0.34758 0.35345 Eigenvalues --- 0.35350 0.36607 0.36625 0.41446 0.42525 Eigenvalues --- 0.44134 0.45011 0.49617 RFO step: Lambda=-1.70400039D-02 EMin= 6.17893803D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.898 Iteration 1 RMS(Cart)= 0.04878106 RMS(Int)= 0.00067741 Iteration 2 RMS(Cart)= 0.00064776 RMS(Int)= 0.00030800 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00030800 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60533 0.00428 0.00000 0.00669 0.00690 2.61223 R2 2.66895 -0.00783 0.00000 -0.01443 -0.01444 2.65451 R3 2.02506 -0.00046 0.00000 -0.00068 -0.00059 2.02447 R4 4.16785 0.00884 0.00000 0.10659 0.10693 4.27478 R5 2.66936 -0.00781 0.00000 -0.01441 -0.01441 2.65494 R6 2.02543 0.00004 0.00000 -0.00124 -0.00117 2.02426 R7 4.15740 0.00730 0.00000 0.09531 0.09574 4.25314 R8 2.07530 -0.00175 0.00000 -0.00441 -0.00441 2.07090 R9 2.07363 -0.00272 0.00000 -0.00684 -0.00684 2.06678 R10 2.74696 -0.01299 0.00000 -0.03246 -0.03245 2.71450 R11 2.74695 -0.01302 0.00000 -0.03251 -0.03250 2.71444 R12 4.37703 0.00823 0.00000 0.13925 0.13887 4.51590 R13 4.37506 0.00457 0.00000 0.09311 0.09273 4.46780 R14 4.45491 0.00353 0.00000 0.08783 0.08795 4.54286 R15 2.58904 0.01774 0.00000 0.02979 0.02982 2.61886 R16 2.70167 -0.01779 0.00000 -0.03901 -0.03895 2.66272 R17 2.05118 0.00161 0.00000 0.00390 0.00390 2.05508 R18 2.84625 0.00309 0.00000 0.01106 0.01096 2.85721 R19 2.06070 -0.00081 0.00000 -0.00199 -0.00199 2.05871 R20 2.91053 0.00548 0.00000 0.02478 0.02450 2.93503 R21 2.09916 -0.00688 0.00000 -0.01805 -0.01805 2.08111 R22 2.09516 -0.00886 0.00000 -0.02308 -0.02308 2.07208 R23 2.84657 0.00280 0.00000 0.01080 0.01068 2.85725 R24 2.09917 -0.00690 0.00000 -0.01811 -0.01811 2.08106 R25 2.09504 -0.00884 0.00000 -0.02304 -0.02304 2.07199 R26 2.58941 0.01794 0.00000 0.02979 0.02982 2.61924 R27 2.06084 -0.00067 0.00000 -0.00321 -0.00330 2.05753 R28 2.05110 0.00163 0.00000 0.00395 0.00395 2.05505 A1 1.91429 -0.00216 0.00000 -0.00394 -0.00414 1.91015 A2 2.34482 -0.00556 0.00000 -0.04601 -0.04659 2.29823 A3 1.88138 -0.00198 0.00000 -0.01576 -0.01565 1.86573 A4 1.94424 0.00589 0.00000 0.02725 0.02604 1.97029 A5 1.78324 0.00802 0.00000 0.05535 0.05516 1.83840 A6 1.91402 -0.00209 0.00000 -0.00358 -0.00381 1.91021 A7 2.34347 -0.00456 0.00000 -0.04012 -0.04040 2.30307 A8 1.88232 -0.00040 0.00000 -0.00713 -0.00716 1.87516 A9 1.94370 0.00511 0.00000 0.02619 0.02557 1.96927 A10 1.78306 0.00669 0.00000 0.05300 0.05267 1.83573 A11 2.02328 -0.00743 0.00000 -0.05888 -0.05885 1.96444 A12 1.89034 0.00076 0.00000 0.01535 0.01479 1.90513 A13 1.89020 0.00066 0.00000 0.01538 0.01481 1.90501 A14 1.89711 0.00069 0.00000 0.00780 0.00774 1.90485 A15 1.89717 0.00082 0.00000 0.00804 0.00800 1.90517 A16 1.85906 0.00559 0.00000 0.01834 0.01819 1.87725 A17 1.86861 -0.00066 0.00000 -0.00524 -0.00498 1.86363 A18 1.86859 -0.00070 0.00000 -0.00543 -0.00516 1.86343 A19 1.56081 0.00025 0.00000 -0.00566 -0.00530 1.55550 A20 2.06416 0.00008 0.00000 -0.00240 -0.00273 2.06142 A21 2.12720 -0.00157 0.00000 -0.00894 -0.00898 2.11823 A22 2.07614 0.00111 0.00000 0.00587 0.00572 2.08186 A23 1.64872 0.00450 0.00000 0.04199 0.04201 1.69074 A24 1.65608 -0.00006 0.00000 0.01191 0.01204 1.66812 A25 1.70297 -0.00075 0.00000 -0.00125 -0.00098 1.70199 A26 1.52810 0.00244 0.00000 0.02600 0.02630 1.55440 A27 2.10626 -0.00041 0.00000 0.00387 0.00397 2.11023 A28 1.37409 0.00125 0.00000 0.01660 0.01678 1.39088 A29 2.11855 -0.00043 0.00000 -0.01032 -0.01101 2.10753 A30 2.11597 -0.00129 0.00000 -0.01993 -0.02035 2.09562 A31 1.99900 0.00041 0.00000 0.01210 0.01153 2.01053 A32 1.97574 -0.00139 0.00000 -0.01047 -0.01062 1.96512 A33 1.87697 0.00070 0.00000 0.00277 0.00286 1.87983 A34 1.92076 -0.00160 0.00000 -0.01293 -0.01282 1.90794 A35 1.91114 0.00066 0.00000 0.00701 0.00691 1.91805 A36 1.92993 0.00218 0.00000 0.01749 0.01757 1.94750 A37 1.84383 -0.00053 0.00000 -0.00368 -0.00381 1.84003 A38 1.97577 -0.00167 0.00000 -0.01080 -0.01098 1.96479 A39 1.91114 0.00086 0.00000 0.00752 0.00742 1.91856 A40 1.92995 0.00217 0.00000 0.01723 0.01732 1.94727 A41 1.87665 0.00068 0.00000 0.00316 0.00326 1.87991 A42 1.92091 -0.00141 0.00000 -0.01320 -0.01307 1.90784 A43 1.84395 -0.00058 0.00000 -0.00366 -0.00380 1.84016 A44 1.65878 0.00002 0.00000 0.01050 0.01066 1.66944 A45 1.65055 0.00421 0.00000 0.04311 0.04315 1.69370 A46 1.70174 -0.00148 0.00000 -0.00913 -0.00886 1.69288 A47 2.10976 0.00000 0.00000 0.00465 0.00480 2.11456 A48 1.52886 0.00229 0.00000 0.02978 0.03006 1.55892 A49 2.11777 -0.00031 0.00000 -0.00992 -0.01059 2.10718 A50 1.99876 0.00118 0.00000 0.01530 0.01497 2.01372 A51 2.11585 -0.00187 0.00000 -0.02105 -0.02127 2.09459 A52 2.06384 0.00022 0.00000 -0.00262 -0.00295 2.06089 A53 2.07630 0.00096 0.00000 0.00589 0.00575 2.08205 A54 2.12728 -0.00160 0.00000 -0.00865 -0.00870 2.11858 D1 0.00092 -0.00045 0.00000 -0.00253 -0.00257 -0.00166 D2 2.66621 -0.00315 0.00000 -0.04078 -0.04034 2.62587 D3 -1.92757 -0.00705 0.00000 -0.05894 -0.05856 -1.98613 D4 -2.67041 0.00284 0.00000 0.05038 0.04973 -2.62068 D5 -0.00512 0.00014 0.00000 0.01212 0.01196 0.00684 D6 1.68428 -0.00376 0.00000 -0.00604 -0.00626 1.67803 D7 1.92927 0.00686 0.00000 0.05211 0.05172 1.98099 D8 -1.68862 0.00417 0.00000 0.01385 0.01396 -1.67467 D9 0.00078 0.00027 0.00000 -0.00431 -0.00426 -0.00348 D10 0.01117 0.00065 0.00000 -0.00193 -0.00164 0.00954 D11 2.79731 -0.00463 0.00000 -0.06123 -0.06276 2.73455 D12 -1.98119 -0.00017 0.00000 -0.00955 -0.00958 -1.99077 D13 1.01820 -0.00185 0.00000 -0.00848 -0.00813 1.01007 D14 -1.11230 -0.00208 0.00000 -0.00604 -0.00614 -1.11845 D15 -3.12957 -0.00237 0.00000 -0.02043 -0.02008 3.13353 D16 3.03467 -0.00137 0.00000 0.00631 0.00629 3.04096 D17 0.90417 -0.00160 0.00000 0.00875 0.00828 0.91244 D18 -1.11310 -0.00189 0.00000 -0.00564 -0.00566 -1.11876 D19 -0.01263 0.00006 0.00000 0.00593 0.00571 -0.00692 D20 -2.79394 0.00446 0.00000 0.05246 0.05341 -2.74053 D21 1.98061 0.00205 0.00000 0.02233 0.02234 2.00296 D22 2.21618 -0.00184 0.00000 -0.01526 -0.01508 2.20109 D23 -1.40748 -0.00601 0.00000 -0.06009 -0.06018 -1.46766 D24 1.11069 0.00184 0.00000 0.01381 0.01406 1.12475 D25 -1.01970 0.00151 0.00000 0.01566 0.01546 -1.00424 D26 3.12802 0.00281 0.00000 0.02994 0.02988 -3.12529 D27 -0.90577 0.00127 0.00000 -0.00374 -0.00348 -0.90925 D28 -3.03616 0.00093 0.00000 -0.00189 -0.00208 -3.03824 D29 1.11156 0.00223 0.00000 0.01239 0.01234 1.12389 D30 -2.04830 -0.00471 0.00000 -0.02974 -0.03009 -2.07840 D31 2.02290 0.00360 0.00000 0.02828 0.02831 2.05120 D32 -0.01846 -0.00068 0.00000 0.00520 0.00485 -0.01362 D33 2.04893 0.00452 0.00000 0.02824 0.02857 2.07750 D34 -2.02232 -0.00377 0.00000 -0.02959 -0.02965 -2.05197 D35 0.01900 0.00042 0.00000 -0.00667 -0.00636 0.01264 D36 2.31607 -0.00270 0.00000 -0.01288 -0.01321 2.30286 D37 -1.16803 0.00127 0.00000 0.01233 0.01256 -1.15547 D38 -1.62892 0.00287 0.00000 0.03158 0.03152 -1.59740 D39 0.55102 0.00395 0.00000 0.05105 0.05099 0.60201 D40 -2.94219 -0.00044 0.00000 -0.00878 -0.00798 -2.95017 D41 1.78213 -0.00089 0.00000 -0.01998 -0.01986 1.76227 D42 1.32124 0.00071 0.00000 -0.00072 -0.00090 1.32034 D43 -2.78200 0.00180 0.00000 0.01874 0.01856 -2.76344 D44 0.00797 -0.00259 0.00000 -0.04109 -0.04041 -0.03243 D45 0.00083 0.00000 0.00000 -0.00149 -0.00148 -0.00065 D46 2.95623 -0.00255 0.00000 -0.03390 -0.03425 2.92197 D47 -2.95506 0.00239 0.00000 0.03148 0.03188 -2.92318 D48 0.00034 -0.00016 0.00000 -0.00092 -0.00090 -0.00055 D49 1.19003 0.00182 0.00000 0.01027 0.01023 1.20026 D50 -2.97971 0.00226 0.00000 0.01442 0.01420 -2.96552 D51 -0.97939 0.00120 0.00000 0.00493 0.00470 -0.97469 D52 1.35452 -0.00060 0.00000 -0.01323 -0.01304 1.34148 D53 -2.81523 -0.00015 0.00000 -0.00908 -0.00907 -2.82430 D54 -0.81491 -0.00121 0.00000 -0.01858 -0.01857 -0.83348 D55 -0.52493 -0.00340 0.00000 -0.04514 -0.04490 -0.56983 D56 1.58851 -0.00295 0.00000 -0.04099 -0.04094 1.54757 D57 -2.69436 -0.00402 0.00000 -0.05048 -0.05043 -2.74479 D58 2.94631 0.00103 0.00000 0.01669 0.01713 2.96344 D59 -1.22343 0.00147 0.00000 0.02084 0.02109 -1.20234 D60 0.77689 0.00041 0.00000 0.01134 0.01160 0.78848 D61 -0.00190 0.00007 0.00000 -0.00089 -0.00088 -0.00277 D62 2.09174 0.00044 0.00000 0.00130 0.00120 2.09294 D63 -2.16655 0.00150 0.00000 0.01125 0.01127 -2.15528 D64 -2.09593 -0.00037 0.00000 -0.00243 -0.00232 -2.09825 D65 -0.00229 0.00000 0.00000 -0.00025 -0.00025 -0.00254 D66 2.02260 0.00105 0.00000 0.00970 0.00982 2.03242 D67 2.16253 -0.00138 0.00000 -0.01221 -0.01222 2.15030 D68 -2.02702 -0.00101 0.00000 -0.01002 -0.01015 -2.03717 D69 -0.00213 0.00004 0.00000 -0.00008 -0.00008 -0.00221 D70 -1.19035 -0.00167 0.00000 -0.00988 -0.00987 -1.20022 D71 -1.35448 0.00025 0.00000 0.00766 0.00740 -1.34707 D72 0.52834 0.00327 0.00000 0.04600 0.04580 0.57413 D73 -2.94651 -0.00024 0.00000 -0.00745 -0.00792 -2.95443 D74 2.97960 -0.00217 0.00000 -0.01473 -0.01452 2.96508 D75 2.81547 -0.00025 0.00000 0.00280 0.00275 2.81822 D76 -1.58490 0.00278 0.00000 0.04115 0.04114 -1.54375 D77 1.22344 -0.00074 0.00000 -0.01230 -0.01257 1.21087 D78 0.97923 -0.00114 0.00000 -0.00534 -0.00512 0.97411 D79 0.81511 0.00079 0.00000 0.01220 0.01215 0.82726 D80 2.69792 0.00381 0.00000 0.05054 0.05054 2.74847 D81 -0.77693 0.00030 0.00000 -0.00290 -0.00317 -0.78010 D82 1.17007 -0.00141 0.00000 -0.01168 -0.01188 1.15819 D83 -1.77960 0.00092 0.00000 0.02007 0.01997 -1.75962 D84 1.63131 -0.00250 0.00000 -0.02618 -0.02604 1.60527 D85 -1.31836 -0.00017 0.00000 0.00556 0.00582 -1.31254 D86 -0.55319 -0.00403 0.00000 -0.04947 -0.04944 -0.60263 D87 2.78033 -0.00169 0.00000 -0.01772 -0.01759 2.76274 D88 2.94390 -0.00088 0.00000 0.00053 -0.00022 2.94368 D89 -0.00577 0.00146 0.00000 0.03227 0.03164 0.02587 Item Value Threshold Converged? Maximum Force 0.017942 0.000450 NO RMS Force 0.004138 0.000300 NO Maximum Displacement 0.273616 0.001800 NO RMS Displacement 0.048585 0.001200 NO Predicted change in Energy=-9.677191D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.699839 0.688883 -0.987614 2 6 0 -0.697940 -0.693411 -0.977278 3 6 0 -2.460021 0.004819 0.291193 4 1 0 -3.490234 -0.000279 -0.082397 5 1 0 -2.410021 0.014171 1.383703 6 8 0 -1.778469 1.160740 -0.221380 7 8 0 -1.774158 -1.156862 -0.202160 8 1 0 -0.368619 1.396241 -1.720844 9 1 0 -0.361277 -1.414490 -1.694326 10 6 0 2.074535 0.700586 -0.686537 11 6 0 1.156993 1.357270 0.118102 12 6 0 0.748021 0.780066 1.454379 13 6 0 0.745969 -0.773078 1.458020 14 6 0 1.149765 -1.357163 0.123138 15 6 0 2.070715 -0.708455 -0.684412 16 1 0 2.636452 1.229813 -1.452586 17 1 0 1.007571 2.431116 0.011478 18 1 0 1.453891 1.155696 2.211650 19 1 0 1.452625 -1.147542 2.215099 20 1 0 0.990503 -2.428843 0.015322 21 1 0 2.629253 -1.243199 -1.449072 22 1 0 -0.232311 -1.174206 1.748314 23 1 0 -0.229778 1.185389 1.740608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382333 0.000000 3 C 2.280686 2.280674 0.000000 4 H 3.013414 3.012997 1.095871 0.000000 5 H 3.000517 3.001022 1.093694 1.821131 0.000000 6 O 1.404708 2.275258 1.436453 2.073022 2.071176 7 O 2.275494 1.404935 1.436421 2.072907 2.071377 8 H 1.071303 2.242317 3.218433 3.791999 3.964298 9 H 2.244603 1.071193 3.218921 3.793242 3.963924 10 C 2.790688 3.116789 4.690655 5.641175 4.986813 11 C 2.262117 2.974210 3.865472 4.845602 4.016124 12 C 2.840412 3.189811 3.499363 4.575305 3.250357 13 C 3.195124 2.832296 3.499283 4.573349 3.253546 14 C 2.973400 2.250666 3.861838 4.838695 4.017669 15 C 3.117765 2.784142 4.689151 5.638093 4.987614 16 H 3.411692 3.878514 5.524075 6.397407 5.915168 17 H 2.636060 3.694465 4.241386 5.113779 4.405061 18 H 3.884811 4.268352 4.509033 5.571651 4.113197 19 H 4.273514 3.875879 4.509783 5.570148 4.118353 20 H 3.685559 2.616834 4.231421 5.097497 4.405037 21 H 3.876691 3.405153 5.521483 6.392243 5.916069 22 H 3.342901 2.806569 2.911356 3.917099 2.507509 23 H 2.812592 3.337060 2.910075 3.919149 2.500519 6 7 8 9 10 6 O 0.000000 7 O 2.317685 0.000000 8 H 2.071601 3.286377 0.000000 9 H 3.287828 2.071030 2.810866 0.000000 10 C 3.908165 4.300834 2.742759 3.379699 0.000000 11 C 2.961555 3.874929 2.389714 3.643171 1.385843 12 C 3.055525 3.585694 3.421782 3.995117 2.519817 13 C 3.596224 3.042126 4.006673 3.402160 2.921626 14 C 3.877252 2.948774 3.645132 2.364256 2.396895 15 C 4.304011 3.900857 3.384418 2.726352 1.409048 16 H 4.583903 5.168487 3.021607 4.004641 1.087502 17 H 3.070847 4.545024 2.442499 4.424047 2.149504 18 H 4.045715 4.647010 4.340957 5.015709 2.998635 19 H 4.658816 4.031793 5.027863 4.317997 3.495975 20 H 4.539641 3.050998 4.415059 2.403979 3.385419 21 H 5.168574 4.577365 4.003465 3.005454 2.160433 22 H 3.423781 2.486352 4.319819 3.453425 3.842511 23 H 2.499690 3.412565 3.470646 4.309923 3.381704 11 12 13 14 15 11 C 0.000000 12 C 1.511972 0.000000 13 C 2.550040 1.553150 0.000000 14 C 2.714447 2.549775 1.511992 0.000000 15 C 2.397110 2.922267 2.519751 1.386040 0.000000 16 H 2.161505 3.495552 4.007134 3.374253 2.160331 17 H 1.089422 2.208007 3.525305 3.792590 3.386952 18 H 2.124081 1.101276 2.188442 3.281590 3.498958 19 H 3.280073 2.188798 1.101251 2.124139 2.996997 20 H 3.791165 3.525164 2.209691 1.088801 2.148539 21 H 3.374318 4.007825 3.495562 2.161877 1.087483 22 H 3.316042 2.206044 1.096452 2.141217 3.382161 23 H 2.141308 1.096496 2.206248 3.314200 3.841827 16 17 18 19 20 16 H 0.000000 17 H 2.497972 0.000000 18 H 3.851047 2.581986 0.000000 19 H 4.528264 4.226205 2.303241 0.000000 20 H 4.271962 4.859990 4.229362 2.587335 0.000000 21 H 2.473024 4.273598 4.531782 3.849642 2.497139 22 H 4.924923 4.189541 2.913143 1.748602 2.464275 23 H 4.291122 2.464296 1.748571 2.915165 4.186689 21 22 23 21 H 0.000000 22 H 4.291455 0.000000 23 H 4.924038 2.359609 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 0.719007 -0.695245 -0.964206 2 6 0 0.715119 0.687083 -0.964840 3 6 0 2.440756 0.001394 0.359352 4 1 0 3.481303 0.005052 0.015575 5 1 0 2.359296 0.000550 1.450008 6 8 0 1.775678 -1.159504 -0.163509 7 8 0 1.767979 1.158168 -0.162713 8 1 0 0.409927 -1.408820 -1.701070 9 1 0 0.398384 1.402019 -1.696960 10 6 0 -2.062877 -0.708608 -0.743117 11 6 0 -1.168108 -1.357620 0.092786 12 6 0 -0.798532 -0.769346 1.435695 13 6 0 -0.798487 0.783780 1.427136 14 6 0 -1.164350 1.356776 0.076603 15 6 0 -2.060844 0.700411 -0.752004 16 1 0 -2.601829 -1.244649 -1.520839 17 1 0 -1.014360 -2.432052 -0.001010 18 1 0 -1.525478 -1.140040 2.175252 19 1 0 -1.527130 1.163154 2.160558 20 1 0 -1.003357 2.427806 -0.035033 21 1 0 -2.597761 1.228321 -1.536637 22 1 0 0.170528 1.188595 1.742324 23 1 0 0.171104 -1.170990 1.753172 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9062227 1.0346262 0.9676572 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 653.1569262040 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= 9.46D-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\mde14\Comp Labs Dec 16\Exercise 2 - thursday\Reactants\exo_b3lyp_optmin.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999900 0.003770 0.013620 -0.000671 Ang= 1.62 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.484788984 A.U. after 12 cycles NFock= 12 Conv=0.52D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005408888 0.010190913 0.009315882 2 6 -0.005553437 -0.010690005 0.009427166 3 6 0.010750374 -0.000072096 -0.007695006 4 1 -0.002495153 0.000039161 0.002689389 5 1 -0.003096956 -0.000017294 0.001380170 6 8 -0.000071031 -0.009685249 -0.001886479 7 8 -0.000321193 0.009750352 -0.002104762 8 1 -0.002236531 -0.002788858 -0.006990293 9 1 -0.003011451 0.003155534 -0.007662653 10 6 0.006023212 -0.004895660 0.002357941 11 6 -0.001735891 0.001944868 -0.001384547 12 6 0.000070290 0.002054860 0.001853857 13 6 0.000110178 -0.002265522 0.002052287 14 6 -0.001593152 -0.001226064 -0.001371296 15 6 0.006268233 0.004950335 0.002564961 16 1 -0.001160570 0.001371375 -0.000510893 17 1 0.002735493 0.000259555 0.000477500 18 1 -0.000582917 -0.001166055 -0.001008516 19 1 -0.000551022 0.001201085 -0.000996579 20 1 0.002937044 -0.000759525 0.000940875 21 1 -0.001188519 -0.001363060 -0.000536166 22 1 0.000078061 0.000319872 -0.000460056 23 1 0.000033827 -0.000308521 -0.000452782 ------------------------------------------------------------------- Cartesian Forces: Max 0.010750374 RMS 0.004150808 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005821716 RMS 0.001500486 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= -1.00D-02 DEPred=-9.68D-03 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 3.82D-01 DXNew= 5.0454D-01 1.1465D+00 Trust test= 1.03D+00 RLast= 3.82D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00626 0.01137 0.01568 0.01849 0.02174 Eigenvalues --- 0.02367 0.02457 0.02543 0.02667 0.03138 Eigenvalues --- 0.03503 0.03813 0.04300 0.04506 0.04656 Eigenvalues --- 0.04682 0.04970 0.05615 0.06258 0.06718 Eigenvalues --- 0.07141 0.07608 0.07894 0.08061 0.08100 Eigenvalues --- 0.08690 0.09354 0.09529 0.10438 0.11589 Eigenvalues --- 0.11608 0.11789 0.12167 0.12421 0.12870 Eigenvalues --- 0.14951 0.15656 0.16049 0.19631 0.20344 Eigenvalues --- 0.25940 0.28991 0.29697 0.31271 0.32396 Eigenvalues --- 0.32512 0.32595 0.32740 0.32924 0.33086 Eigenvalues --- 0.33279 0.33921 0.34265 0.34758 0.35339 Eigenvalues --- 0.35348 0.36634 0.37011 0.41367 0.41420 Eigenvalues --- 0.44318 0.44884 0.50070 RFO step: Lambda=-2.83813506D-03 EMin= 6.25502262D-03 Quartic linear search produced a step of 0.55369. Iteration 1 RMS(Cart)= 0.02657417 RMS(Int)= 0.00101210 Iteration 2 RMS(Cart)= 0.00070681 RMS(Int)= 0.00064134 Iteration 3 RMS(Cart)= 0.00000077 RMS(Int)= 0.00064133 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61223 0.00232 0.00382 0.00711 0.01120 2.62343 R2 2.65451 -0.00582 -0.00800 -0.01176 -0.01967 2.63485 R3 2.02447 0.00197 -0.00033 0.00869 0.00859 2.03306 R4 4.27478 0.00136 0.05921 -0.01597 0.04277 4.31755 R5 2.65494 -0.00577 -0.00798 -0.01171 -0.01966 2.63529 R6 2.02426 0.00165 -0.00065 0.00542 0.00479 2.02905 R7 4.25314 0.00097 0.05301 -0.00420 0.04840 4.30154 R8 2.07090 0.00143 -0.00244 0.00859 0.00615 2.07705 R9 2.06678 0.00124 -0.00379 0.00889 0.00510 2.07188 R10 2.71450 -0.00513 -0.01797 -0.00957 -0.02768 2.68682 R11 2.71444 -0.00518 -0.01800 -0.00986 -0.02802 2.68643 R12 4.51590 0.00397 0.07689 0.09697 0.17434 4.69025 R13 4.46780 0.00236 0.05135 0.06185 0.11266 4.58046 R14 4.54286 0.00268 0.04870 0.08853 0.13798 4.68084 R15 2.61886 0.00291 0.01651 -0.00714 0.00955 2.62841 R16 2.66272 -0.00181 -0.02157 0.00822 -0.01310 2.64962 R17 2.05508 0.00043 0.00216 -0.00004 0.00212 2.05720 R18 2.85721 0.00051 0.00607 0.00032 0.00630 2.86351 R19 2.05871 -0.00017 -0.00110 0.00024 -0.00087 2.05784 R20 2.93503 0.00052 0.01356 -0.00157 0.01167 2.94670 R21 2.08111 -0.00146 -0.01000 0.00189 -0.00810 2.07301 R22 2.07208 -0.00026 -0.01278 0.01000 -0.00278 2.06930 R23 2.85725 0.00049 0.00591 -0.00075 0.00500 2.86225 R24 2.08106 -0.00145 -0.01003 0.00200 -0.00802 2.07304 R25 2.07199 -0.00031 -0.01276 0.00977 -0.00299 2.06900 R26 2.61924 0.00307 0.01651 -0.00653 0.01004 2.62928 R27 2.05753 -0.00003 -0.00183 0.00297 0.00126 2.05880 R28 2.05505 0.00044 0.00219 -0.00003 0.00216 2.05721 A1 1.91015 -0.00117 -0.00229 -0.00629 -0.00909 1.90106 A2 2.29823 -0.00364 -0.02580 -0.03461 -0.06164 2.23659 A3 1.86573 -0.00032 -0.00866 0.00093 -0.00780 1.85793 A4 1.97029 0.00365 0.01442 0.01509 0.02577 1.99606 A5 1.83840 0.00208 0.03054 -0.00887 0.02150 1.85989 A6 1.91021 -0.00107 -0.00211 -0.00473 -0.00705 1.90316 A7 2.30307 -0.00274 -0.02237 -0.02731 -0.05007 2.25301 A8 1.87516 -0.00014 -0.00397 0.00179 -0.00214 1.87303 A9 1.96927 0.00297 0.01416 0.01609 0.02832 1.99759 A10 1.83573 0.00184 0.02916 -0.00375 0.02487 1.86060 A11 1.96444 -0.00323 -0.03258 -0.01733 -0.04985 1.91458 A12 1.90513 0.00039 0.00819 0.00288 0.01059 1.91572 A13 1.90501 0.00038 0.00820 0.00321 0.01088 1.91589 A14 1.90485 0.00094 0.00428 0.00995 0.01428 1.91913 A15 1.90517 0.00094 0.00443 0.00945 0.01398 1.91915 A16 1.87725 0.00074 0.01007 -0.00786 0.00184 1.87909 A17 1.86363 0.00077 -0.00276 0.00962 0.00721 1.87083 A18 1.86343 0.00071 -0.00286 0.00877 0.00614 1.86957 A19 1.55550 -0.00126 -0.00294 -0.03089 -0.03371 1.52180 A20 2.06142 -0.00002 -0.00151 0.00167 -0.00021 2.06121 A21 2.11823 -0.00158 -0.00497 -0.01382 -0.01895 2.09927 A22 2.08186 0.00137 0.00317 0.00844 0.01112 2.09298 A23 1.69074 0.00252 0.02326 0.01414 0.03702 1.72775 A24 1.66812 -0.00178 0.00667 -0.01503 -0.00778 1.66035 A25 1.70199 0.00033 -0.00054 0.00854 0.00839 1.71039 A26 1.55440 0.00117 0.01456 0.00610 0.02159 1.57599 A27 2.11023 -0.00126 0.00220 -0.01637 -0.01499 2.09524 A28 1.39088 0.00117 0.00929 0.01786 0.02777 1.41865 A29 2.10753 -0.00046 -0.00610 -0.00522 -0.01185 2.09569 A30 2.09562 -0.00036 -0.01127 -0.00553 -0.01737 2.07825 A31 2.01053 0.00036 0.00638 0.00754 0.01333 2.02386 A32 1.96512 0.00010 -0.00588 0.00399 -0.00203 1.96309 A33 1.87983 0.00020 0.00158 0.00135 0.00306 1.88289 A34 1.90794 -0.00013 -0.00710 0.00618 -0.00092 1.90703 A35 1.91805 -0.00047 0.00383 -0.01072 -0.00695 1.91110 A36 1.94750 0.00005 0.00973 -0.00963 0.00019 1.94769 A37 1.84003 0.00027 -0.00211 0.00952 0.00733 1.84736 A38 1.96479 -0.00001 -0.00608 0.00133 -0.00498 1.95981 A39 1.91856 -0.00047 0.00411 -0.00917 -0.00503 1.91353 A40 1.94727 0.00010 0.00959 -0.01032 -0.00069 1.94657 A41 1.87991 0.00031 0.00181 0.00356 0.00537 1.88528 A42 1.90784 -0.00016 -0.00724 0.00546 -0.00160 1.90624 A43 1.84016 0.00025 -0.00210 0.01015 0.00795 1.84810 A44 1.66944 -0.00171 0.00590 -0.01767 -0.01124 1.65820 A45 1.69370 0.00251 0.02389 0.01405 0.03748 1.73117 A46 1.69288 -0.00007 -0.00491 0.01580 0.01128 1.70415 A47 2.11456 -0.00123 0.00266 -0.01988 -0.01692 2.09764 A48 1.55892 0.00152 0.01664 0.01395 0.03067 1.58959 A49 2.10718 -0.00051 -0.00586 -0.00535 -0.01165 2.09553 A50 2.01372 0.00090 0.00829 0.00883 0.01664 2.03036 A51 2.09459 -0.00071 -0.01177 -0.00832 -0.02053 2.07406 A52 2.06089 0.00008 -0.00163 0.00289 0.00080 2.06169 A53 2.08205 0.00129 0.00319 0.00788 0.01069 2.09274 A54 2.11858 -0.00160 -0.00482 -0.01409 -0.01904 2.09954 D1 -0.00166 -0.00017 -0.00142 -0.00315 -0.00462 -0.00627 D2 2.62587 -0.00117 -0.02234 -0.03483 -0.05556 2.57031 D3 -1.98613 -0.00172 -0.03242 0.00266 -0.02910 -2.01523 D4 -2.62068 0.00127 0.02753 0.05036 0.07547 -2.54521 D5 0.00684 0.00028 0.00662 0.01868 0.02453 0.03138 D6 1.67803 -0.00027 -0.00346 0.05617 0.05099 1.72902 D7 1.98099 0.00152 0.02864 -0.01608 0.01199 1.99298 D8 -1.67467 0.00052 0.00773 -0.04776 -0.03895 -1.71361 D9 -0.00348 -0.00003 -0.00236 -0.01026 -0.01249 -0.01597 D10 0.00954 0.00061 -0.00091 0.02199 0.02146 0.03100 D11 2.73455 -0.00262 -0.03475 -0.03557 -0.07331 2.66124 D12 -1.99077 0.00046 -0.00530 0.02839 0.02378 -1.96698 D13 1.01007 -0.00100 -0.00450 0.00052 -0.00359 1.00648 D14 -1.11845 -0.00064 -0.00340 0.00623 0.00305 -1.11540 D15 3.13353 -0.00072 -0.01112 -0.00004 -0.01050 3.12303 D16 3.04096 -0.00149 0.00348 -0.01045 -0.00741 3.03355 D17 0.91244 -0.00113 0.00458 -0.00474 -0.00077 0.91167 D18 -1.11876 -0.00121 -0.00314 -0.01101 -0.01432 -1.13308 D19 -0.00692 -0.00034 0.00316 -0.01699 -0.01411 -0.02103 D20 -2.74053 0.00203 0.02957 0.02079 0.05201 -2.68852 D21 2.00296 -0.00005 0.01237 -0.01906 -0.00702 1.99594 D22 2.20109 0.00014 -0.00835 0.02109 0.01149 2.21258 D23 -1.46766 -0.00184 -0.03332 -0.01648 -0.05091 -1.51857 D24 1.12475 0.00075 0.00779 0.01259 0.02040 1.14515 D25 -1.00424 0.00114 0.00856 0.01901 0.02750 -0.97674 D26 -3.12529 0.00133 0.01654 0.02103 0.03717 -3.08812 D27 -0.90925 0.00114 -0.00193 0.01900 0.01727 -0.89199 D28 -3.03824 0.00153 -0.00115 0.02543 0.02437 -3.01387 D29 1.12389 0.00173 0.00683 0.02744 0.03404 1.15793 D30 -2.07840 -0.00191 -0.01666 -0.03296 -0.04997 -2.12837 D31 2.05120 0.00123 0.01567 -0.01975 -0.00412 2.04708 D32 -0.01362 -0.00083 0.00268 -0.03200 -0.02997 -0.04359 D33 2.07750 0.00181 0.01582 0.03087 0.04697 2.12447 D34 -2.05197 -0.00133 -0.01642 0.01755 0.00111 -2.05086 D35 0.01264 0.00072 -0.00352 0.03012 0.02715 0.03980 D36 2.30286 -0.00140 -0.00731 0.00842 0.00067 2.30353 D37 -1.15547 0.00136 0.00695 0.01014 0.01717 -1.13830 D38 -1.59740 0.00161 0.01745 0.01791 0.03590 -1.56150 D39 0.60201 0.00072 0.02823 -0.00004 0.02804 0.63005 D40 -2.95017 -0.00050 -0.00442 -0.00734 -0.01075 -2.96093 D41 1.76227 0.00040 -0.01100 -0.00759 -0.01861 1.74366 D42 1.32034 0.00065 -0.00050 0.00018 0.00013 1.32046 D43 -2.76344 -0.00024 0.01028 -0.01777 -0.00774 -2.77118 D44 -0.03243 -0.00146 -0.02237 -0.02507 -0.04653 -0.07896 D45 -0.00065 -0.00001 -0.00082 -0.00334 -0.00404 -0.00469 D46 2.92197 -0.00138 -0.01897 -0.02172 -0.04151 2.88046 D47 -2.92318 0.00131 0.01765 0.01693 0.03556 -2.88762 D48 -0.00055 -0.00005 -0.00050 -0.00145 -0.00191 -0.00247 D49 1.20026 0.00112 0.00567 0.01119 0.01650 1.21676 D50 -2.96552 0.00072 0.00786 0.00120 0.00861 -2.95691 D51 -0.97469 0.00107 0.00260 0.01622 0.01839 -0.95631 D52 1.34148 -0.00042 -0.00722 -0.00443 -0.01128 1.33020 D53 -2.82430 -0.00081 -0.00502 -0.01443 -0.01917 -2.84347 D54 -0.83348 -0.00046 -0.01028 0.00059 -0.00939 -0.84287 D55 -0.56983 -0.00065 -0.02486 0.00501 -0.01972 -0.58955 D56 1.54757 -0.00104 -0.02267 -0.00498 -0.02761 1.51996 D57 -2.74479 -0.00069 -0.02792 0.01004 -0.01783 -2.76262 D58 2.96344 0.00066 0.00948 0.01473 0.02454 2.98798 D59 -1.20234 0.00027 0.01168 0.00474 0.01665 -1.18569 D60 0.78848 0.00062 0.00642 0.01976 0.02643 0.81491 D61 -0.00277 -0.00008 -0.00049 -0.00667 -0.00698 -0.00976 D62 2.09294 -0.00002 0.00066 -0.00760 -0.00691 2.08603 D63 -2.15528 0.00006 0.00624 -0.00703 -0.00067 -2.15595 D64 -2.09825 -0.00007 -0.00129 -0.00361 -0.00476 -2.10301 D65 -0.00254 -0.00001 -0.00014 -0.00454 -0.00468 -0.00722 D66 2.03242 0.00007 0.00544 -0.00397 0.00156 2.03398 D67 2.15030 -0.00014 -0.00677 -0.00286 -0.00956 2.14074 D68 -2.03717 -0.00007 -0.00562 -0.00380 -0.00949 -2.04666 D69 -0.00221 0.00001 -0.00004 -0.00322 -0.00325 -0.00546 D70 -1.20022 -0.00106 -0.00546 -0.00014 -0.00531 -1.20553 D71 -1.34707 0.00001 0.00410 0.00561 0.00950 -1.33757 D72 0.57413 0.00073 0.02536 0.00422 0.02933 0.60346 D73 -2.95443 -0.00030 -0.00438 -0.01070 -0.01539 -2.96982 D74 2.96508 -0.00068 -0.00804 0.00807 0.00047 2.96555 D75 2.81822 0.00040 0.00152 0.01382 0.01528 2.83350 D76 -1.54375 0.00111 0.02278 0.01243 0.03511 -1.50865 D77 1.21087 0.00009 -0.00696 -0.00248 -0.00961 1.20126 D78 0.97411 -0.00106 -0.00284 -0.00849 -0.01091 0.96321 D79 0.82726 0.00002 0.00673 -0.00274 0.00390 0.83116 D80 2.74847 0.00073 0.02799 -0.00413 0.02373 2.77220 D81 -0.78010 -0.00029 -0.00176 -0.01904 -0.02099 -0.80109 D82 1.15819 -0.00132 -0.00658 -0.01278 -0.01969 1.13850 D83 -1.75962 -0.00032 0.01106 0.00305 0.01401 -1.74561 D84 1.60527 -0.00138 -0.01442 -0.01604 -0.03038 1.57489 D85 -1.31254 -0.00037 0.00322 -0.00021 0.00332 -1.30922 D86 -0.60263 -0.00075 -0.02738 0.00066 -0.02675 -0.62939 D87 2.76274 0.00026 -0.00974 0.01649 0.00694 2.76968 D88 2.94368 -0.00003 -0.00012 0.01248 0.01089 2.95457 D89 0.02587 0.00098 0.01752 0.02831 0.04458 0.07045 Item Value Threshold Converged? Maximum Force 0.005822 0.000450 NO RMS Force 0.001500 0.000300 NO Maximum Displacement 0.127809 0.001800 NO RMS Displacement 0.026490 0.001200 NO Predicted change in Energy=-2.478690D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.723055 0.692330 -0.986673 2 6 0 -0.723750 -0.695778 -0.966091 3 6 0 -2.468553 0.016255 0.291447 4 1 0 -3.516463 0.008578 -0.040070 5 1 0 -2.427647 0.035578 1.386907 6 8 0 -1.804796 1.156168 -0.239169 7 8 0 -1.800595 -1.138922 -0.198788 8 1 0 -0.425203 1.344901 -1.788477 9 1 0 -0.406695 -1.384284 -1.726570 10 6 0 2.112673 0.699700 -0.659964 11 6 0 1.163949 1.354888 0.118007 12 6 0 0.748091 0.776624 1.455476 13 6 0 0.755649 -0.782678 1.459055 14 6 0 1.164412 -1.358245 0.118994 15 6 0 2.111061 -0.702415 -0.661781 16 1 0 2.666302 1.243031 -1.423761 17 1 0 1.036873 2.430325 0.003428 18 1 0 1.447147 1.147904 2.214984 19 1 0 1.463141 -1.146182 2.214529 20 1 0 1.033700 -2.432643 -0.005612 21 1 0 2.661631 -1.244809 -1.428453 22 1 0 -0.220776 -1.188578 1.742920 23 1 0 -0.233471 1.175513 1.732066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388261 0.000000 3 C 2.266591 2.265553 0.000000 4 H 3.027657 3.025372 1.099126 0.000000 5 H 2.995136 2.995788 1.096393 1.795136 0.000000 6 O 1.394300 2.264239 1.421805 2.070364 2.070697 7 O 2.266129 1.394534 1.421595 2.070302 2.070525 8 H 1.075850 2.220320 3.204164 3.794546 3.975823 9 H 2.227073 1.073729 3.207049 3.801974 3.974166 10 C 2.854495 3.175904 4.728627 5.705181 5.024465 11 C 2.284750 2.990637 3.875190 4.872761 4.031160 12 C 2.852274 3.193472 3.504272 4.583991 3.261773 13 C 3.216178 2.842095 3.520949 4.596129 3.287571 14 C 2.998314 2.276275 3.888114 4.878945 4.056259 15 C 3.175386 2.851105 4.732652 5.706230 5.034047 16 H 3.461510 3.932034 5.551005 6.454848 5.941895 17 H 2.664258 3.716487 4.265994 5.157482 4.433026 18 H 3.894603 4.269801 4.507032 5.569629 4.115461 19 H 4.290369 3.886090 4.528545 5.586872 4.149668 20 H 3.716736 2.651010 4.283821 5.163790 4.473494 21 H 3.924765 3.460639 5.555820 6.455032 5.955368 22 H 3.352727 2.799030 2.934433 3.933674 2.548644 23 H 2.804408 3.319963 2.900837 3.908995 2.496597 6 7 8 9 10 6 O 0.000000 7 O 2.295449 0.000000 8 H 2.083087 3.253950 0.000000 9 H 3.258979 2.082613 2.729949 0.000000 10 C 3.966358 4.348204 2.851428 3.439164 0.000000 11 C 2.996751 3.886897 2.481972 3.656836 1.390894 12 C 3.087573 3.591894 3.496111 4.016026 2.518549 13 C 3.633039 3.067530 4.058013 3.444006 2.920480 14 C 3.907269 2.990043 3.670466 2.423873 2.396062 15 C 4.355097 3.963073 3.448707 2.817413 1.402117 16 H 4.626178 5.208399 3.114610 4.054354 1.088622 17 H 3.123686 4.564169 2.554748 4.430352 2.143011 18 H 4.074074 4.647979 4.424049 5.038309 2.984818 19 H 4.690508 4.059079 5.078916 4.368665 3.477338 20 H 4.581613 3.121580 4.424573 2.476992 3.376970 21 H 5.208461 4.629768 4.045338 3.085928 2.161723 22 H 3.454798 2.503702 4.350985 3.479975 3.845052 23 H 2.520954 3.397159 3.529827 4.306359 3.384169 11 12 13 14 15 11 C 0.000000 12 C 1.515306 0.000000 13 C 2.556230 1.559324 0.000000 14 C 2.713133 2.552875 1.514638 0.000000 15 C 2.395325 2.920277 2.518239 1.391354 0.000000 16 H 2.155603 3.490999 4.008082 3.376744 2.161866 17 H 1.088963 2.219587 3.538549 3.792477 3.377934 18 H 2.126113 1.096988 2.185577 3.279314 3.484285 19 H 3.277235 2.187382 1.097005 2.127316 2.981591 20 H 3.791785 3.537759 2.223723 1.089469 2.141250 21 H 3.375354 4.008101 3.490564 2.156183 1.088626 22 H 3.320696 2.209829 1.094869 2.141184 3.384730 23 H 2.142463 1.095024 2.210748 3.313006 3.841087 16 17 18 19 20 16 H 0.000000 17 H 2.470136 0.000000 18 H 3.838731 2.589191 0.000000 19 H 4.515870 4.226354 2.294142 0.000000 20 H 4.264635 4.862977 4.233474 2.601620 0.000000 21 H 2.487849 4.265763 4.524896 3.836330 2.466898 22 H 4.927048 4.207608 2.909289 1.749225 2.485713 23 H 4.286314 2.485260 1.748843 2.915738 4.200481 21 22 23 21 H 0.000000 22 H 4.285912 0.000000 23 H 4.922242 2.364150 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 0.750128 -0.714540 -0.945216 2 6 0 0.741325 0.673536 -0.966084 3 6 0 2.445934 0.011928 0.371567 4 1 0 3.504642 0.017490 0.076297 5 1 0 2.367182 0.024767 1.465054 6 8 0 1.808207 -1.148058 -0.147341 7 8 0 1.788083 1.147129 -0.175685 8 1 0 0.484400 -1.392753 -1.736968 9 1 0 0.446484 1.336858 -1.757264 10 6 0 -2.095121 -0.733092 -0.716400 11 6 0 -1.169823 -1.357946 0.113038 12 6 0 -0.804270 -0.737268 1.446185 13 6 0 -0.821816 0.821358 1.402935 14 6 0 -1.187490 1.353948 0.032986 15 6 0 -2.102320 0.668327 -0.760030 16 1 0 -2.618477 -1.302871 -1.482265 17 1 0 -1.032046 -2.435341 0.035075 18 1 0 -1.526884 -1.091018 2.191887 19 1 0 -1.557370 1.201868 2.122373 20 1 0 -1.059337 2.425115 -0.119068 21 1 0 -2.629391 1.183705 -1.561086 22 1 0 0.141588 1.242663 1.708048 23 1 0 0.169613 -1.120555 1.768242 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9195275 1.0155515 0.9510472 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 651.4410748318 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= 1.03D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Exercise 2 - thursday\Reactants\exo_b3lyp_optmin.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999937 0.010818 0.001981 -0.002194 Ang= 1.29 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.487871430 A.U. after 13 cycles NFock= 13 Conv=0.24D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002114823 0.003299419 0.003073304 2 6 0.001921218 -0.004402360 0.004194971 3 6 -0.001449972 0.000095091 0.000391887 4 1 -0.000643741 -0.000009060 -0.000320072 5 1 0.000857131 -0.000017278 0.001036951 6 8 0.000766179 0.000852938 -0.001082757 7 8 0.001085140 -0.000658334 -0.001529752 8 1 -0.001299144 -0.000668249 -0.001910934 9 1 -0.002937516 0.001000780 -0.004081599 10 6 -0.000216324 0.002032786 0.000068365 11 6 -0.000501357 0.000406200 -0.001561425 12 6 -0.001042993 -0.000315544 -0.001700524 13 6 -0.001394260 0.000188598 -0.001778828 14 6 0.000594617 -0.000229357 -0.001591815 15 6 -0.000307338 -0.001992222 0.000637452 16 1 0.000069601 -0.000089494 0.000209964 17 1 0.001037769 0.000322297 0.001448275 18 1 0.000632253 0.000163591 0.000654626 19 1 0.000746897 -0.000007949 0.000616715 20 1 0.001107377 -0.000119219 0.002175212 21 1 0.000088849 0.000074792 0.000218439 22 1 -0.000642959 0.000123453 0.000470681 23 1 -0.000586250 -0.000050878 0.000360863 ------------------------------------------------------------------- Cartesian Forces: Max 0.004402360 RMS 0.001447331 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002639043 RMS 0.000571967 Search for a local minimum. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 DE= -3.08D-03 DEPred=-2.48D-03 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 3.88D-01 DXNew= 8.4853D-01 1.1645D+00 Trust test= 1.24D+00 RLast= 3.88D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00630 0.01120 0.01538 0.01792 0.01870 Eigenvalues --- 0.02178 0.02411 0.02581 0.02680 0.03174 Eigenvalues --- 0.03552 0.03901 0.04338 0.04529 0.04661 Eigenvalues --- 0.04797 0.05025 0.05580 0.06393 0.06746 Eigenvalues --- 0.07084 0.07688 0.07882 0.08038 0.08260 Eigenvalues --- 0.08668 0.09337 0.09646 0.10228 0.11241 Eigenvalues --- 0.11679 0.11829 0.12032 0.12444 0.12578 Eigenvalues --- 0.14692 0.15592 0.16024 0.19626 0.20464 Eigenvalues --- 0.25906 0.28986 0.29945 0.31276 0.32512 Eigenvalues --- 0.32534 0.32740 0.32757 0.32933 0.33058 Eigenvalues --- 0.33358 0.33921 0.34314 0.34759 0.35346 Eigenvalues --- 0.35352 0.36610 0.37014 0.41370 0.42034 Eigenvalues --- 0.44237 0.44854 0.50223 RFO step: Lambda=-6.68020639D-04 EMin= 6.29858833D-03 Quartic linear search produced a step of 0.20040. Iteration 1 RMS(Cart)= 0.01506257 RMS(Int)= 0.00030771 Iteration 2 RMS(Cart)= 0.00022741 RMS(Int)= 0.00021243 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00021243 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62343 0.00264 0.00224 0.00750 0.00986 2.63329 R2 2.63485 -0.00054 -0.00394 -0.00017 -0.00406 2.63078 R3 2.03306 0.00089 0.00172 0.00209 0.00391 2.03697 R4 4.31755 -0.00163 0.00857 -0.02499 -0.01667 4.30088 R5 2.63529 -0.00107 -0.00394 -0.00168 -0.00558 2.62971 R6 2.02905 0.00090 0.00096 0.00144 0.00244 2.03150 R7 4.30154 -0.00164 0.00970 -0.01744 -0.00806 4.29348 R8 2.07705 0.00071 0.00123 0.00165 0.00288 2.07993 R9 2.07188 0.00107 0.00102 0.00284 0.00387 2.07575 R10 2.68682 0.00144 -0.00555 0.00433 -0.00133 2.68549 R11 2.68643 0.00153 -0.00561 0.00460 -0.00113 2.68529 R12 4.69025 0.00058 0.03494 0.02744 0.06264 4.75289 R13 4.58046 0.00098 0.02258 0.03408 0.05654 4.63700 R14 4.68084 0.00151 0.02765 0.05943 0.08735 4.76819 R15 2.62841 -0.00026 0.00191 0.00001 0.00196 2.63037 R16 2.64962 0.00211 -0.00263 0.00426 0.00169 2.65131 R17 2.05720 -0.00016 0.00042 -0.00049 -0.00007 2.05713 R18 2.86351 -0.00034 0.00126 -0.00116 0.00010 2.86361 R19 2.05784 0.00004 -0.00017 0.00011 -0.00006 2.05778 R20 2.94670 0.00000 0.00234 -0.00010 0.00220 2.94890 R21 2.07301 0.00091 -0.00162 0.00299 0.00137 2.07437 R22 2.06930 0.00060 -0.00056 0.00102 0.00046 2.06975 R23 2.86225 -0.00006 0.00100 -0.00043 0.00055 2.86280 R24 2.07304 0.00091 -0.00161 0.00297 0.00136 2.07440 R25 2.06900 0.00065 -0.00060 0.00123 0.00063 2.06963 R26 2.62928 -0.00046 0.00201 -0.00047 0.00155 2.63083 R27 2.05880 -0.00047 0.00025 -0.00011 0.00020 2.05900 R28 2.05721 -0.00015 0.00043 -0.00045 -0.00002 2.05719 A1 1.90106 0.00000 -0.00182 -0.00027 -0.00228 1.89878 A2 2.23659 -0.00094 -0.01235 -0.01177 -0.02467 2.21192 A3 1.85793 0.00027 -0.00156 0.00336 0.00173 1.85966 A4 1.99606 0.00045 0.00516 -0.00460 -0.00080 1.99526 A5 1.85989 -0.00044 0.00431 -0.00314 0.00116 1.86105 A6 1.90316 0.00015 -0.00141 0.00009 -0.00143 1.90173 A7 2.25301 -0.00077 -0.01003 -0.01026 -0.02057 2.23243 A8 1.87303 -0.00030 -0.00043 -0.00065 -0.00104 1.87199 A9 1.99759 0.00025 0.00568 -0.00437 0.00044 1.99803 A10 1.86060 -0.00022 0.00498 -0.00025 0.00465 1.86525 A11 1.91458 0.00046 -0.00999 0.00630 -0.00368 1.91091 A12 1.91572 -0.00007 0.00212 0.00097 0.00307 1.91879 A13 1.91589 -0.00009 0.00218 0.00091 0.00306 1.91895 A14 1.91913 -0.00016 0.00286 -0.00364 -0.00070 1.91843 A15 1.91915 -0.00021 0.00280 -0.00421 -0.00134 1.91781 A16 1.87909 0.00005 0.00037 -0.00048 -0.00032 1.87877 A17 1.87083 -0.00017 0.00144 -0.00038 0.00108 1.87191 A18 1.86957 -0.00005 0.00123 0.00004 0.00126 1.87083 A19 1.52180 -0.00155 -0.00676 -0.02602 -0.03281 1.48899 A20 2.06121 -0.00012 -0.00004 0.00008 0.00000 2.06121 A21 2.09927 0.00013 -0.00380 0.00196 -0.00187 2.09741 A22 2.09298 0.00002 0.00223 -0.00076 0.00138 2.09436 A23 1.72775 0.00056 0.00742 0.00193 0.00912 1.73687 A24 1.66035 -0.00106 -0.00156 -0.00592 -0.00723 1.65312 A25 1.71039 0.00060 0.00168 0.00861 0.01031 1.72070 A26 1.57599 0.00027 0.00433 0.00132 0.00596 1.58196 A27 2.09524 -0.00082 -0.00300 -0.00718 -0.01060 2.08464 A28 1.41865 0.00077 0.00557 0.01180 0.01756 1.43621 A29 2.09569 -0.00001 -0.00237 0.00008 -0.00233 2.09335 A30 2.07825 0.00021 -0.00348 0.00221 -0.00142 2.07682 A31 2.02386 -0.00025 0.00267 -0.00436 -0.00174 2.02212 A32 1.96309 0.00027 -0.00041 0.00128 0.00087 1.96396 A33 1.88289 -0.00012 0.00061 -0.00096 -0.00033 1.88257 A34 1.90703 0.00021 -0.00018 0.00301 0.00280 1.90983 A35 1.91110 -0.00029 -0.00139 -0.00195 -0.00333 1.90777 A36 1.94769 -0.00014 0.00004 -0.00049 -0.00047 1.94722 A37 1.84736 0.00005 0.00147 -0.00107 0.00039 1.84775 A38 1.95981 0.00040 -0.00100 0.00142 0.00038 1.96019 A39 1.91353 -0.00048 -0.00101 -0.00372 -0.00469 1.90884 A40 1.94657 -0.00015 -0.00014 -0.00082 -0.00100 1.94558 A41 1.88528 -0.00007 0.00108 -0.00149 -0.00044 1.88484 A42 1.90624 0.00018 -0.00032 0.00484 0.00455 1.91079 A43 1.84810 0.00011 0.00159 -0.00037 0.00121 1.84931 A44 1.65820 -0.00102 -0.00225 -0.00694 -0.00897 1.64924 A45 1.73117 0.00077 0.00751 0.00250 0.00977 1.74094 A46 1.70415 0.00029 0.00226 0.01233 0.01458 1.71874 A47 2.09764 -0.00079 -0.00339 -0.00883 -0.01225 2.08538 A48 1.58959 0.00058 0.00615 0.00363 0.00976 1.59936 A49 2.09553 -0.00020 -0.00234 -0.00084 -0.00318 2.09235 A50 2.03036 -0.00003 0.00333 -0.00461 -0.00134 2.02902 A51 2.07406 0.00020 -0.00411 0.00202 -0.00227 2.07179 A52 2.06169 0.00004 0.00016 0.00096 0.00106 2.06275 A53 2.09274 -0.00003 0.00214 -0.00119 0.00088 2.09362 A54 2.09954 0.00001 -0.00381 0.00138 -0.00245 2.09709 D1 -0.00627 -0.00005 -0.00093 -0.00041 -0.00131 -0.00758 D2 2.57031 -0.00066 -0.01113 -0.03011 -0.04069 2.52963 D3 -2.01523 0.00029 -0.00583 0.00019 -0.00550 -2.02073 D4 -2.54521 0.00063 0.01513 0.03058 0.04493 -2.50028 D5 0.03138 0.00002 0.00492 0.00088 0.00555 0.03693 D6 1.72902 0.00097 0.01022 0.03118 0.04074 1.76976 D7 1.99298 -0.00041 0.00240 -0.00246 -0.00018 1.99280 D8 -1.71361 -0.00102 -0.00780 -0.03217 -0.03956 -1.75317 D9 -0.01597 -0.00007 -0.00250 -0.00187 -0.00437 -0.02034 D10 0.03100 0.00021 0.00430 0.01284 0.01718 0.04818 D11 2.66124 -0.00087 -0.01469 -0.01645 -0.03180 2.62944 D12 -1.96698 0.00011 0.00477 0.01068 0.01568 -1.95130 D13 1.00648 -0.00021 -0.00072 -0.00018 -0.00082 1.00565 D14 -1.11540 -0.00005 0.00061 0.00077 0.00152 -1.11388 D15 3.12303 0.00032 -0.00210 0.00495 0.00304 3.12607 D16 3.03355 -0.00028 -0.00148 -0.00039 -0.00206 3.03148 D17 0.91167 -0.00013 -0.00015 0.00057 0.00028 0.91195 D18 -1.13308 0.00024 -0.00287 0.00475 0.00180 -1.13129 D19 -0.02103 -0.00014 -0.00283 -0.01220 -0.01509 -0.03612 D20 -2.68852 0.00073 0.01042 0.01510 0.02591 -2.66261 D21 1.99594 -0.00053 -0.00141 -0.01305 -0.01457 1.98137 D22 2.21258 0.00044 0.00230 0.01574 0.01740 2.22998 D23 -1.51857 -0.00024 -0.01020 -0.01425 -0.02472 -1.54329 D24 1.14515 0.00002 0.00409 0.00204 0.00604 1.15119 D25 -0.97674 0.00032 0.00551 0.00409 0.00959 -0.96714 D26 -3.08812 -0.00016 0.00745 -0.00196 0.00529 -3.08283 D27 -0.89199 0.00011 0.00346 0.00238 0.00589 -0.88610 D28 -3.01387 0.00041 0.00488 0.00444 0.00943 -3.00444 D29 1.15793 -0.00007 0.00682 -0.00162 0.00513 1.16307 D30 -2.12837 -0.00018 -0.01002 -0.02155 -0.03158 -2.15996 D31 2.04708 -0.00060 -0.00083 -0.02767 -0.02853 2.01855 D32 -0.04359 -0.00030 -0.00601 -0.02019 -0.02632 -0.06991 D33 2.12447 0.00016 0.00941 0.02133 0.03076 2.15524 D34 -2.05086 0.00054 0.00022 0.02705 0.02731 -2.02356 D35 0.03980 0.00027 0.00544 0.01993 0.02550 0.06530 D36 2.30353 -0.00054 0.00013 0.00021 0.00029 2.30382 D37 -1.13830 0.00046 0.00344 0.00215 0.00551 -1.13280 D38 -1.56150 0.00037 0.00720 0.00418 0.01168 -1.54982 D39 0.63005 -0.00045 0.00562 -0.00367 0.00193 0.63198 D40 -2.96093 -0.00065 -0.00215 -0.00991 -0.01192 -2.97285 D41 1.74366 0.00060 -0.00373 0.00747 0.00362 1.74728 D42 1.32046 0.00051 0.00003 0.00950 0.00979 1.33026 D43 -2.77118 -0.00031 -0.00155 0.00165 0.00005 -2.77113 D44 -0.07896 -0.00051 -0.00932 -0.00459 -0.01380 -0.09277 D45 -0.00469 0.00008 -0.00081 0.00088 0.00011 -0.00458 D46 2.88046 0.00020 -0.00832 0.00604 -0.00243 2.87803 D47 -2.88762 -0.00007 0.00713 -0.00483 0.00249 -2.88513 D48 -0.00247 0.00005 -0.00038 0.00033 -0.00006 -0.00252 D49 1.21676 0.00031 0.00331 0.00175 0.00490 1.22166 D50 -2.95691 0.00003 0.00173 -0.00053 0.00106 -2.95585 D51 -0.95631 0.00014 0.00368 -0.00076 0.00280 -0.95351 D52 1.33020 0.00002 -0.00226 -0.00088 -0.00304 1.32716 D53 -2.84347 -0.00027 -0.00384 -0.00316 -0.00688 -2.85035 D54 -0.84287 -0.00015 -0.00188 -0.00339 -0.00514 -0.84802 D55 -0.58955 0.00032 -0.00395 0.00312 -0.00086 -0.59042 D56 1.51996 0.00004 -0.00553 0.00083 -0.00470 1.51526 D57 -2.76262 0.00015 -0.00357 0.00061 -0.00296 -2.76559 D58 2.98798 0.00040 0.00492 0.00758 0.01249 3.00047 D59 -1.18569 0.00012 0.00334 0.00530 0.00865 -1.17704 D60 0.81491 0.00023 0.00530 0.00507 0.01038 0.82530 D61 -0.00976 -0.00004 -0.00140 -0.00058 -0.00193 -0.01168 D62 2.08603 -0.00019 -0.00138 -0.00407 -0.00541 2.08062 D63 -2.15595 -0.00045 -0.00013 -0.00734 -0.00743 -2.16338 D64 -2.10301 0.00014 -0.00095 0.00113 0.00019 -2.10282 D65 -0.00722 -0.00001 -0.00094 -0.00235 -0.00329 -0.01051 D66 2.03398 -0.00027 0.00031 -0.00563 -0.00531 2.02867 D67 2.14074 0.00034 -0.00192 0.00396 0.00206 2.14279 D68 -2.04666 0.00019 -0.00190 0.00047 -0.00143 -2.04809 D69 -0.00546 -0.00007 -0.00065 -0.00280 -0.00345 -0.00890 D70 -1.20553 -0.00053 -0.00106 -0.00062 -0.00156 -1.20709 D71 -1.33757 -0.00028 0.00190 0.00084 0.00275 -1.33482 D72 0.60346 -0.00029 0.00588 -0.00215 0.00370 0.60716 D73 -2.96982 -0.00032 -0.00308 -0.01009 -0.01313 -2.98295 D74 2.96555 -0.00013 0.00009 0.00414 0.00434 2.96989 D75 2.83350 0.00012 0.00306 0.00560 0.00865 2.84216 D76 -1.50865 0.00010 0.00704 0.00261 0.00960 -1.49904 D77 1.20126 0.00008 -0.00193 -0.00533 -0.00723 1.19403 D78 0.96321 -0.00032 -0.00219 0.00286 0.00078 0.96399 D79 0.83116 -0.00007 0.00078 0.00433 0.00509 0.83625 D80 2.77220 -0.00008 0.00476 0.00133 0.00604 2.77824 D81 -0.80109 -0.00011 -0.00421 -0.00660 -0.01079 -0.81188 D82 1.13850 -0.00036 -0.00395 -0.00454 -0.00850 1.13000 D83 -1.74561 -0.00047 0.00281 -0.00933 -0.00646 -1.75207 D84 1.57489 -0.00022 -0.00609 -0.00628 -0.01248 1.56242 D85 -1.30922 -0.00034 0.00067 -0.01107 -0.01043 -1.31966 D86 -0.62939 0.00043 -0.00536 0.00239 -0.00300 -0.63239 D87 2.76968 0.00031 0.00139 -0.00240 -0.00096 2.76872 D88 2.95457 0.00051 0.00218 0.01216 0.01402 2.96859 D89 0.07045 0.00040 0.00893 0.00737 0.01606 0.08651 Item Value Threshold Converged? Maximum Force 0.002639 0.000450 NO RMS Force 0.000572 0.000300 NO Maximum Displacement 0.082485 0.001800 NO RMS Displacement 0.015041 0.001200 NO Predicted change in Energy=-4.178894D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.717996 0.694438 -0.987792 2 6 0 -0.721846 -0.698855 -0.965341 3 6 0 -2.453256 0.020848 0.303054 4 1 0 -3.511947 0.014732 0.002101 5 1 0 -2.383998 0.041528 1.399113 6 8 0 -1.800258 1.157920 -0.244842 7 8 0 -1.799346 -1.135785 -0.200761 8 1 0 -0.447563 1.325082 -1.819095 9 1 0 -0.430318 -1.372904 -1.750416 10 6 0 2.119618 0.701163 -0.652159 11 6 0 1.159987 1.355426 0.114991 12 6 0 0.732660 0.774818 1.447883 13 6 0 0.743833 -0.785629 1.451418 14 6 0 1.164379 -1.360775 0.114498 15 6 0 2.119750 -0.701847 -0.654420 16 1 0 2.679559 1.246696 -1.409709 17 1 0 1.041818 2.432454 0.006302 18 1 0 1.426357 1.144467 2.214115 19 1 0 1.450504 -1.142911 2.211658 20 1 0 1.048335 -2.437551 -0.004924 21 1 0 2.678127 -1.244150 -1.415476 22 1 0 -0.232982 -1.192917 1.733225 23 1 0 -0.251792 1.171014 1.718977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393479 0.000000 3 C 2.265201 2.263754 0.000000 4 H 3.041060 3.038061 1.100652 0.000000 5 H 2.983147 2.983548 1.098440 1.795725 0.000000 6 O 1.392150 2.264885 1.421101 2.073099 2.071152 7 O 2.266816 1.391581 1.420996 2.073124 2.070623 8 H 1.077919 2.213696 3.198022 3.797923 3.969150 9 H 2.222219 1.075022 3.201806 3.807005 3.966991 10 C 2.857402 3.183088 4.720852 5.710846 4.992534 11 C 2.275930 2.988057 3.856422 4.861807 3.991883 12 C 2.836084 3.179772 3.468309 4.548043 3.202132 13 C 3.205821 2.827803 3.491494 4.566482 3.235777 14 C 2.997045 2.272011 3.877076 4.875723 4.025875 15 C 3.180181 2.858557 4.727730 5.714937 5.005332 16 H 3.467908 3.943627 5.548158 6.468824 5.914518 17 H 2.665684 3.722862 4.256695 5.155790 4.403711 18 H 3.879818 4.256942 4.468342 5.527762 4.049631 19 H 4.279571 3.874224 4.498494 5.554115 4.094696 20 H 3.727641 2.660640 4.289490 5.177829 4.460725 21 H 3.933788 3.472720 5.557397 6.473895 5.932958 22 H 3.346831 2.786637 2.906585 3.899592 2.502470 23 H 2.787663 3.304984 2.859049 3.861768 2.433999 6 7 8 9 10 6 O 0.000000 7 O 2.294129 0.000000 8 H 2.082306 3.240708 0.000000 9 H 3.247855 2.081320 2.698915 0.000000 10 C 3.967362 4.351600 2.888154 3.465559 0.000000 11 C 2.988568 3.881171 2.515120 3.667779 1.391931 12 C 3.070465 3.574841 3.516939 4.024220 2.517788 13 C 3.623131 3.052879 4.070722 3.460530 2.920337 14 C 3.906664 2.988926 3.681163 2.453796 2.398298 15 C 4.358090 3.969058 3.472175 2.855586 1.403012 16 H 4.629639 5.215206 3.154779 4.080407 1.088588 17 H 3.124885 4.565898 2.603191 4.442296 2.143034 18 H 4.056809 4.629940 4.450953 5.049942 2.982056 19 H 4.679281 4.047388 5.093193 4.391859 3.471278 20 H 4.593415 3.137234 4.436928 2.523218 3.379065 21 H 5.215003 4.640586 4.066177 3.129088 2.163060 22 H 3.448991 2.489391 4.359511 3.493865 3.848678 23 H 2.500900 3.376631 3.546831 4.305819 3.386242 11 12 13 14 15 11 C 0.000000 12 C 1.515359 0.000000 13 C 2.557994 1.560491 0.000000 14 C 2.716204 2.554418 1.514928 0.000000 15 C 2.396979 2.919630 2.516887 1.392176 0.000000 16 H 2.155373 3.489831 4.007921 3.379036 2.163486 17 H 1.088930 2.218443 3.540228 3.796750 3.379695 18 H 2.126447 1.097711 2.184678 3.279217 3.481116 19 H 3.274461 2.185483 1.097725 2.127772 2.976043 20 H 3.796514 3.539720 2.223174 1.089576 2.140663 21 H 3.377110 4.007480 3.488669 2.155425 1.088615 22 H 3.324619 2.210399 1.095202 2.145011 3.387823 23 H 2.144737 1.095267 2.211630 3.315094 3.842503 16 17 18 19 20 16 H 0.000000 17 H 2.468462 0.000000 18 H 3.835762 2.584806 0.000000 19 H 4.509446 4.220646 2.287507 0.000000 20 H 4.267082 4.870022 4.230590 2.598283 0.000000 21 H 2.490853 4.268065 4.521764 3.830589 2.463753 22 H 4.930786 4.213157 2.906549 1.750864 2.492399 23 H 4.288033 2.489561 1.749872 2.914583 4.205224 21 22 23 21 H 0.000000 22 H 4.288531 0.000000 23 H 4.923641 2.364048 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 0.744410 -0.718842 -0.945361 2 6 0 0.736255 0.674398 -0.969908 3 6 0 2.432262 0.013529 0.375972 4 1 0 3.499896 0.019258 0.108466 5 1 0 2.328381 0.028976 1.469380 6 8 0 1.806238 -1.147212 -0.153464 7 8 0 1.785341 1.146577 -0.186988 8 1 0 0.505647 -1.379456 -1.762974 9 1 0 0.464368 1.319045 -1.786107 10 6 0 -2.102288 -0.740325 -0.699200 11 6 0 -1.162249 -1.359674 0.119460 12 6 0 -0.782209 -0.730811 1.444757 13 6 0 -0.806133 0.828709 1.395192 14 6 0 -1.188631 1.354828 0.027019 15 6 0 -2.113716 0.661760 -0.748886 16 1 0 -2.633437 -1.316062 -1.455132 17 1 0 -1.031963 -2.438612 0.051012 18 1 0 -1.496885 -1.080906 2.200826 19 1 0 -1.539475 1.204786 2.120296 20 1 0 -1.077580 2.428014 -0.125019 21 1 0 -2.652005 1.173099 -1.545040 22 1 0 0.157903 1.254155 1.693687 23 1 0 0.196310 -1.108652 1.759949 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9225135 1.0192996 0.9531670 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 651.8969797907 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= 1.04D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Exercise 2 - thursday\Reactants\exo_b3lyp_optmin.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002023 -0.001985 -0.000631 Ang= 0.33 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.488538120 A.U. after 12 cycles NFock= 12 Conv=0.84D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004335556 0.002125593 0.001495038 2 6 0.004510390 -0.003142427 0.002982975 3 6 -0.002533965 0.000149491 0.002513646 4 1 0.000610467 -0.000031321 -0.000501538 5 1 0.000744932 -0.000029468 -0.000025428 6 8 -0.000450683 0.001360500 -0.000690880 7 8 -0.000196312 -0.001339159 -0.001021878 8 1 -0.000524842 -0.000200333 -0.000423168 9 1 -0.002275504 0.000527115 -0.003021108 10 6 -0.000112194 -0.000599012 -0.000893776 11 6 -0.003350517 -0.000168907 -0.002012744 12 6 -0.000128166 -0.000710661 -0.000508703 13 6 -0.000347428 0.000721880 -0.000560683 14 6 -0.002212542 0.000297744 -0.001508143 15 6 -0.000263693 0.000643906 -0.000663915 16 1 0.000373662 -0.000249314 0.000355184 17 1 0.000689143 0.000257054 0.001158772 18 1 0.000232472 0.000179791 0.000425695 19 1 0.000292246 -0.000147181 0.000407210 20 1 0.000576901 0.000063753 0.001841718 21 1 0.000415479 0.000233385 0.000363354 22 1 -0.000204696 -0.000044250 0.000153254 23 1 -0.000180705 0.000101823 0.000135120 ------------------------------------------------------------------- Cartesian Forces: Max 0.004510390 RMS 0.001385535 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002496602 RMS 0.000485429 Search for a local minimum. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 DE= -6.67D-04 DEPred=-4.18D-04 R= 1.60D+00 TightC=F SS= 1.41D+00 RLast= 1.93D-01 DXNew= 1.4270D+00 5.7993D-01 Trust test= 1.60D+00 RLast= 1.93D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00561 0.00637 0.01297 0.01552 0.01868 Eigenvalues --- 0.02178 0.02432 0.02605 0.02696 0.03188 Eigenvalues --- 0.03540 0.03984 0.04358 0.04577 0.04657 Eigenvalues --- 0.04871 0.05062 0.05740 0.06445 0.06970 Eigenvalues --- 0.07259 0.07742 0.07892 0.08010 0.08270 Eigenvalues --- 0.08661 0.09041 0.09934 0.10252 0.11571 Eigenvalues --- 0.11684 0.11778 0.12295 0.12432 0.12760 Eigenvalues --- 0.14673 0.15667 0.16008 0.19606 0.20458 Eigenvalues --- 0.25812 0.28982 0.29988 0.31320 0.32498 Eigenvalues --- 0.32512 0.32582 0.32740 0.32883 0.32957 Eigenvalues --- 0.33185 0.33931 0.34376 0.34758 0.35346 Eigenvalues --- 0.35351 0.36602 0.38059 0.41353 0.42478 Eigenvalues --- 0.44435 0.44864 0.52087 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.97878525D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.48829 -1.48829 Iteration 1 RMS(Cart)= 0.04116929 RMS(Int)= 0.00214126 Iteration 2 RMS(Cart)= 0.00173885 RMS(Int)= 0.00101166 Iteration 3 RMS(Cart)= 0.00000309 RMS(Int)= 0.00101165 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00101165 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63329 0.00185 0.01468 0.01220 0.02788 2.66118 R2 2.63078 0.00102 -0.00605 0.00236 -0.00343 2.62735 R3 2.03697 0.00048 0.00582 0.00305 0.00954 2.04651 R4 4.30088 -0.00250 -0.02481 -0.07438 -0.09968 4.20121 R5 2.62971 0.00060 -0.00830 0.00048 -0.00750 2.62221 R6 2.03150 0.00071 0.00364 0.00295 0.00735 2.03885 R7 4.29348 -0.00240 -0.01199 -0.06160 -0.07491 4.21857 R8 2.07993 -0.00045 0.00429 -0.00302 0.00127 2.08120 R9 2.07575 0.00002 0.00575 -0.00043 0.00533 2.08108 R10 2.68549 0.00162 -0.00198 0.00114 -0.00160 2.68389 R11 2.68529 0.00168 -0.00169 0.00140 -0.00100 2.68429 R12 4.75289 -0.00066 0.09323 0.01589 0.10963 4.86251 R13 4.63700 0.00039 0.08415 0.04284 0.12635 4.76335 R14 4.76819 0.00078 0.13001 0.08655 0.21764 4.98583 R15 2.63037 0.00060 0.00292 0.00603 0.00898 2.63935 R16 2.65131 -0.00046 0.00252 -0.00939 -0.00683 2.64448 R17 2.05713 -0.00018 -0.00010 -0.00048 -0.00057 2.05656 R18 2.86361 -0.00001 0.00015 0.00144 0.00159 2.86521 R19 2.05778 0.00006 -0.00009 0.00012 0.00002 2.05780 R20 2.94890 -0.00050 0.00328 -0.00196 0.00120 2.95010 R21 2.07437 0.00050 0.00203 0.00038 0.00241 2.07679 R22 2.06975 0.00023 0.00068 -0.00088 -0.00020 2.06955 R23 2.86280 0.00013 0.00081 0.00201 0.00272 2.86551 R24 2.07440 0.00052 0.00202 0.00048 0.00251 2.07691 R25 2.06963 0.00024 0.00094 -0.00090 0.00004 2.06967 R26 2.63083 0.00053 0.00231 0.00566 0.00798 2.63881 R27 2.05900 -0.00036 0.00030 0.00047 0.00082 2.05982 R28 2.05719 -0.00016 -0.00003 -0.00032 -0.00035 2.05683 A1 1.89878 -0.00012 -0.00339 -0.00423 -0.00849 1.89029 A2 2.21192 -0.00038 -0.03672 -0.02371 -0.06350 2.14842 A3 1.85966 0.00028 0.00257 0.00598 0.00814 1.86780 A4 1.99526 0.00005 -0.00119 -0.00589 -0.01351 1.98175 A5 1.86105 -0.00039 0.00173 0.00130 0.00304 1.86410 A6 1.90173 0.00012 -0.00213 -0.00266 -0.00589 1.89584 A7 2.23243 -0.00053 -0.03062 -0.02401 -0.05714 2.17529 A8 1.87199 -0.00034 -0.00154 -0.00139 -0.00262 1.86937 A9 1.99803 -0.00002 0.00066 -0.00660 -0.01151 1.98652 A10 1.86525 -0.00022 0.00692 0.00441 0.01137 1.87662 A11 1.91091 0.00069 -0.00547 0.00308 -0.00241 1.90849 A12 1.91879 -0.00025 0.00457 -0.00317 0.00168 1.92047 A13 1.91895 -0.00030 0.00456 -0.00376 0.00115 1.92011 A14 1.91843 0.00003 -0.00105 0.00423 0.00367 1.92210 A15 1.91781 -0.00001 -0.00199 0.00335 0.00178 1.91959 A16 1.87877 -0.00018 -0.00048 -0.00384 -0.00586 1.87291 A17 1.87191 0.00006 0.00161 0.00367 0.00465 1.87657 A18 1.87083 0.00008 0.00187 0.00357 0.00495 1.87578 A19 1.48899 -0.00154 -0.04882 -0.05261 -0.10143 1.38756 A20 2.06121 -0.00004 -0.00001 -0.00130 -0.00137 2.05984 A21 2.09741 0.00035 -0.00278 0.00322 0.00047 2.09788 A22 2.09436 -0.00022 0.00205 0.00022 0.00224 2.09660 A23 1.73687 0.00004 0.01358 0.00796 0.02031 1.75718 A24 1.65312 -0.00028 -0.01075 -0.00093 -0.01026 1.64286 A25 1.72070 0.00045 0.01535 0.01589 0.03104 1.75174 A26 1.58196 -0.00003 0.00888 0.00607 0.01626 1.59821 A27 2.08464 -0.00010 -0.01578 -0.00115 -0.01885 2.06579 A28 1.43621 0.00045 0.02614 0.01845 0.04539 1.48160 A29 2.09335 0.00001 -0.00347 -0.00280 -0.00641 2.08694 A30 2.07682 0.00024 -0.00211 -0.00153 -0.00438 2.07244 A31 2.02212 -0.00035 -0.00259 -0.00602 -0.00883 2.01328 A32 1.96396 0.00006 0.00130 -0.00164 -0.00031 1.96365 A33 1.88257 0.00000 -0.00049 0.00225 0.00182 1.88438 A34 1.90983 0.00003 0.00417 -0.00134 0.00275 1.91258 A35 1.90777 -0.00010 -0.00496 -0.00018 -0.00498 1.90279 A36 1.94722 0.00004 -0.00070 0.00228 0.00140 1.94862 A37 1.84775 -0.00003 0.00058 -0.00133 -0.00075 1.84700 A38 1.96019 0.00017 0.00057 -0.00128 -0.00081 1.95938 A39 1.90884 -0.00022 -0.00697 -0.00069 -0.00737 1.90147 A40 1.94558 0.00005 -0.00148 0.00167 -0.00007 1.94551 A41 1.88484 0.00002 -0.00065 0.00151 0.00077 1.88561 A42 1.91079 -0.00003 0.00678 -0.00050 0.00639 1.91718 A43 1.84931 0.00000 0.00180 -0.00067 0.00110 1.85041 A44 1.64924 -0.00020 -0.01334 -0.00221 -0.01420 1.63504 A45 1.74094 0.00022 0.01454 0.00780 0.02111 1.76205 A46 1.71874 0.00022 0.02170 0.02027 0.04145 1.76019 A47 2.08538 -0.00001 -0.01824 -0.00354 -0.02288 2.06250 A48 1.59936 0.00010 0.01453 0.00617 0.02100 1.62036 A49 2.09235 -0.00013 -0.00474 -0.00326 -0.00799 2.08436 A50 2.02902 -0.00027 -0.00200 -0.00697 -0.00939 2.01963 A51 2.07179 0.00028 -0.00338 -0.00138 -0.00572 2.06607 A52 2.06275 0.00008 0.00158 -0.00065 0.00083 2.06358 A53 2.09362 -0.00025 0.00131 -0.00014 0.00113 2.09476 A54 2.09709 0.00025 -0.00365 0.00285 -0.00075 2.09634 D1 -0.00758 -0.00004 -0.00195 0.00058 -0.00111 -0.00869 D2 2.52963 -0.00077 -0.06056 -0.06016 -0.11834 2.41128 D3 -2.02073 0.00034 -0.00818 -0.00251 -0.01007 -2.03080 D4 -2.50028 0.00065 0.06686 0.05608 0.12003 -2.38025 D5 0.03693 -0.00007 0.00826 -0.00466 0.00280 0.03973 D6 1.76976 0.00103 0.06064 0.05299 0.11107 1.88083 D7 1.99280 -0.00040 -0.00027 0.00310 0.00243 1.99524 D8 -1.75317 -0.00113 -0.05887 -0.05764 -0.11480 -1.86797 D9 -0.02034 -0.00003 -0.00650 0.00001 -0.00653 -0.02687 D10 0.04818 0.00028 0.02557 0.02669 0.05211 0.10029 D11 2.62944 -0.00049 -0.04732 -0.02866 -0.07710 2.55234 D12 -1.95130 0.00021 0.02334 0.02112 0.04523 -1.90607 D13 1.00565 -0.00005 -0.00123 -0.00346 -0.00436 1.00129 D14 -1.11388 0.00000 0.00226 -0.00193 0.00086 -1.11302 D15 3.12607 0.00035 0.00452 0.00174 0.00694 3.13301 D16 3.03148 -0.00023 -0.00307 -0.00484 -0.00875 3.02274 D17 0.91195 -0.00018 0.00041 -0.00330 -0.00353 0.90842 D18 -1.13129 0.00016 0.00267 0.00037 0.00256 -1.12873 D19 -0.03612 -0.00022 -0.02246 -0.02755 -0.05028 -0.08640 D20 -2.66261 0.00061 0.03857 0.03112 0.07082 -2.59180 D21 1.98137 -0.00067 -0.02169 -0.02819 -0.05035 1.93102 D22 2.22998 0.00050 0.02590 0.03245 0.05508 2.28506 D23 -1.54329 -0.00023 -0.03679 -0.03038 -0.06688 -1.61017 D24 1.15119 -0.00005 0.00900 0.00125 0.00973 1.16092 D25 -0.96714 0.00009 0.01428 0.00363 0.01754 -0.94960 D26 -3.08283 -0.00033 0.00787 -0.00299 0.00380 -3.07903 D27 -0.88610 0.00008 0.00876 0.00282 0.01218 -0.87392 D28 -3.00444 0.00023 0.01404 0.00520 0.01999 -2.98444 D29 1.16307 -0.00019 0.00764 -0.00142 0.00625 1.16932 D30 -2.15996 0.00021 -0.04701 -0.03464 -0.08139 -2.24135 D31 2.01855 -0.00050 -0.04246 -0.03913 -0.08182 1.93673 D32 -0.06991 -0.00040 -0.03918 -0.04330 -0.08255 -0.15246 D33 2.15524 -0.00021 0.04578 0.03528 0.08093 2.23617 D34 -2.02356 0.00045 0.04064 0.03885 0.07981 -1.94375 D35 0.06530 0.00038 0.03795 0.04358 0.08175 0.14705 D36 2.30382 -0.00045 0.00043 -0.00305 -0.00236 2.30145 D37 -1.13280 0.00013 0.00819 0.00643 0.01392 -1.11888 D38 -1.54982 -0.00004 0.01738 0.00773 0.02664 -1.52318 D39 0.63198 -0.00017 0.00287 0.00946 0.01238 0.64436 D40 -2.97285 -0.00052 -0.01774 -0.01691 -0.03443 -3.00727 D41 1.74728 0.00043 0.00539 0.01551 0.01998 1.76726 D42 1.33026 0.00026 0.01458 0.01681 0.03270 1.36296 D43 -2.77113 0.00013 0.00007 0.01854 0.01844 -2.75269 D44 -0.09277 -0.00022 -0.02054 -0.00783 -0.02837 -0.12114 D45 -0.00458 0.00006 0.00017 0.00115 0.00139 -0.00319 D46 2.87803 0.00045 -0.00362 0.01038 0.00649 2.88452 D47 -2.88513 -0.00032 0.00370 -0.00838 -0.00440 -2.88953 D48 -0.00252 0.00006 -0.00009 0.00085 0.00071 -0.00181 D49 1.22166 0.00001 0.00729 -0.00187 0.00463 1.22630 D50 -2.95585 -0.00008 0.00158 -0.00161 -0.00055 -2.95640 D51 -0.95351 -0.00010 0.00416 -0.00266 0.00097 -0.95254 D52 1.32716 0.00002 -0.00453 -0.00468 -0.00908 1.31808 D53 -2.85035 -0.00007 -0.01024 -0.00441 -0.01426 -2.86461 D54 -0.84802 -0.00010 -0.00766 -0.00547 -0.01274 -0.86075 D55 -0.59042 0.00013 -0.00128 -0.01003 -0.01150 -0.60192 D56 1.51526 0.00004 -0.00699 -0.00976 -0.01668 1.49858 D57 -2.76559 0.00001 -0.00441 -0.01081 -0.01516 -2.78075 D58 3.00047 0.00031 0.01858 0.01443 0.03267 3.03314 D59 -1.17704 0.00023 0.01287 0.01470 0.02749 -1.14955 D60 0.82530 0.00020 0.01546 0.01364 0.02901 0.85431 D61 -0.01168 -0.00002 -0.00287 0.00135 -0.00137 -0.01306 D62 2.08062 -0.00005 -0.00805 0.00196 -0.00586 2.07476 D63 -2.16338 -0.00015 -0.01105 0.00170 -0.00910 -2.17248 D64 -2.10282 0.00000 0.00028 -0.00030 -0.00009 -2.10291 D65 -0.01051 -0.00002 -0.00490 0.00031 -0.00458 -0.01509 D66 2.02867 -0.00012 -0.00790 0.00005 -0.00782 2.02086 D67 2.14279 0.00009 0.00306 0.00009 0.00308 2.14587 D68 -2.04809 0.00007 -0.00212 0.00070 -0.00141 -2.04949 D69 -0.00890 -0.00004 -0.00513 0.00045 -0.00464 -0.01355 D70 -1.20709 -0.00023 -0.00233 0.00103 -0.00075 -1.20783 D71 -1.33482 -0.00015 0.00409 0.00502 0.00945 -1.32537 D72 0.60716 -0.00013 0.00550 0.00811 0.01363 0.62079 D73 -2.98295 -0.00032 -0.01955 -0.01944 -0.03842 -3.02138 D74 2.96989 -0.00008 0.00646 0.00167 0.00842 2.97831 D75 2.84216 0.00000 0.01288 0.00566 0.01861 2.86077 D76 -1.49904 0.00003 0.01429 0.00875 0.02279 -1.47625 D77 1.19403 -0.00017 -0.01076 -0.01880 -0.02926 1.16476 D78 0.96399 -0.00007 0.00116 0.00190 0.00333 0.96732 D79 0.83625 0.00001 0.00758 0.00589 0.01353 0.84978 D80 2.77824 0.00004 0.00899 0.00898 0.01771 2.79594 D81 -0.81188 -0.00016 -0.01606 -0.01857 -0.03435 -0.84623 D82 1.13000 0.00001 -0.01265 -0.00886 -0.02099 1.10902 D83 -1.75207 -0.00030 -0.00961 -0.01765 -0.02639 -1.77846 D84 1.56242 0.00015 -0.01857 -0.01148 -0.03139 1.53103 D85 -1.31966 -0.00016 -0.01553 -0.02027 -0.03679 -1.35645 D86 -0.63239 0.00015 -0.00447 -0.01012 -0.01474 -0.64713 D87 2.76872 -0.00016 -0.00143 -0.01891 -0.02014 2.74858 D88 2.96859 0.00050 0.02087 0.01952 0.03963 3.00822 D89 0.08651 0.00019 0.02390 0.01073 0.03423 0.12074 Item Value Threshold Converged? Maximum Force 0.002497 0.000450 NO RMS Force 0.000485 0.000300 NO Maximum Displacement 0.247439 0.001800 NO RMS Displacement 0.041204 0.001200 NO Predicted change in Energy=-8.533954D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.688300 0.700493 -0.986958 2 6 0 -0.700201 -0.707505 -0.964013 3 6 0 -2.398510 0.028052 0.340444 4 1 0 -3.476717 0.027661 0.115972 5 1 0 -2.253059 0.046869 1.431893 6 8 0 -1.777984 1.158392 -0.254871 7 8 0 -1.786715 -1.129262 -0.210965 8 1 0 -0.497612 1.275694 -1.884510 9 1 0 -0.489331 -1.336455 -1.814900 10 6 0 2.126382 0.701091 -0.638208 11 6 0 1.137166 1.353530 0.101050 12 6 0 0.687895 0.771697 1.427133 13 6 0 0.704657 -0.789331 1.431220 14 6 0 1.149815 -1.362587 0.099839 15 6 0 2.130563 -0.698301 -0.639611 16 1 0 2.711651 1.249796 -1.373562 17 1 0 1.043115 2.434610 0.010400 18 1 0 1.369487 1.139266 2.206940 19 1 0 1.405985 -1.136646 2.202857 20 1 0 1.070944 -2.445230 0.000936 21 1 0 2.718459 -1.240361 -1.378007 22 1 0 -0.273163 -1.199997 1.704589 23 1 0 -0.300900 1.165784 1.684733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408235 0.000000 3 C 2.266934 2.264267 0.000000 4 H 3.073179 3.068530 1.101326 0.000000 5 H 2.954071 2.953103 1.101259 1.797041 0.000000 6 O 1.390336 2.268495 1.420254 2.074072 2.075176 7 O 2.270833 1.387614 1.420465 2.073997 2.073582 8 H 1.082967 2.195776 3.181264 3.799287 3.948434 9 H 2.207766 1.078912 3.186276 3.809666 3.945375 10 C 2.836206 3.174880 4.678182 5.693595 4.888029 11 C 2.223184 2.959416 3.783544 4.800633 3.869384 12 C 2.779715 3.135670 3.355561 4.429077 3.028961 13 C 3.163461 2.778032 3.389329 4.458839 3.073648 14 C 2.969191 2.232370 3.818688 4.830926 3.916693 15 C 3.165954 2.849307 4.690480 5.704343 4.905360 16 H 3.465669 3.954680 5.526682 6.481376 5.828032 17 H 2.645692 3.723106 4.212509 5.121859 4.311232 18 H 3.824656 4.212970 4.349299 5.393840 3.862236 19 H 4.235095 3.827434 4.393095 5.436127 3.922205 20 H 3.737171 2.662287 4.274284 5.177804 4.393995 21 H 3.940284 3.484619 5.544846 6.497697 5.853930 22 H 3.320937 2.747062 2.808219 3.780688 2.355636 23 H 2.739435 3.268717 2.738889 3.720504 2.264249 6 7 8 9 10 6 O 0.000000 7 O 2.288092 0.000000 8 H 2.075773 3.200992 0.000000 9 H 3.212255 2.073341 2.613089 0.000000 10 C 3.949702 4.341089 2.961213 3.518260 0.000000 11 C 2.943273 3.848466 2.573132 3.681355 1.396685 12 C 3.009855 3.524301 3.553367 4.042393 2.517909 13 C 3.577713 3.003208 4.087034 3.501748 2.919793 14 C 3.879840 2.962136 3.689469 2.520656 2.399409 15 C 4.344200 3.964156 3.514788 2.941494 1.399399 16 H 4.627812 5.219851 3.249786 4.138811 1.088284 17 H 3.107684 4.556109 2.703260 4.461058 2.144585 18 H 3.995929 4.577564 4.499404 5.075391 2.976534 19 H 4.630905 4.002490 5.113672 4.446854 3.459465 20 H 4.600861 3.153236 4.456518 2.638390 3.379614 21 H 5.218568 4.655204 4.114632 3.238831 2.160345 22 H 3.415548 2.442373 4.365897 3.528761 3.854951 23 H 2.438010 3.326943 3.576348 4.306290 3.391709 11 12 13 14 15 11 C 0.000000 12 C 1.516203 0.000000 13 C 2.558959 1.561123 0.000000 14 C 2.716147 2.555434 1.516365 0.000000 15 C 2.396963 2.917810 2.515917 1.396399 0.000000 16 H 2.159686 3.488275 4.006603 3.381536 2.161348 17 H 1.088943 2.213277 3.539362 3.799749 3.379377 18 H 2.129473 1.098988 2.182483 3.278323 3.472571 19 H 3.269684 2.181553 1.099051 2.130577 2.965938 20 H 3.800657 3.539687 2.218531 1.090009 2.141227 21 H 3.378812 4.005044 3.485768 2.158614 1.088429 22 H 3.328793 2.210925 1.095221 2.150936 3.394831 23 H 2.147401 1.095161 2.213118 3.318000 3.845699 16 17 18 19 20 16 H 0.000000 17 H 2.470455 0.000000 18 H 3.825391 2.570841 0.000000 19 H 4.493400 4.206235 2.276209 0.000000 20 H 4.270173 4.879929 4.219502 2.583235 0.000000 21 H 2.490170 4.270815 4.509345 3.815223 2.463229 22 H 4.938179 4.220572 2.902207 1.752662 2.501933 23 H 4.293680 2.493930 1.750313 2.912576 4.213853 21 22 23 21 H 0.000000 22 H 4.295792 0.000000 23 H 4.928127 2.366027 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 0.708558 -0.725797 -0.949431 2 6 0 0.704992 0.682148 -0.977764 3 6 0 2.384022 0.013884 0.386488 4 1 0 3.466527 0.018394 0.183801 5 1 0 2.216503 0.033099 1.474762 6 8 0 1.787866 -1.144343 -0.179401 7 8 0 1.771335 1.143346 -0.219026 8 1 0 0.542391 -1.335379 -1.828986 9 1 0 0.504870 1.277310 -1.855139 10 6 0 -2.112498 -0.745771 -0.657359 11 6 0 -1.131705 -1.359599 0.124939 12 6 0 -0.715853 -0.724867 1.437590 13 6 0 -0.749318 0.834985 1.384244 14 6 0 -1.173252 1.354359 0.024136 15 6 0 -2.131553 0.652506 -0.710026 16 1 0 -2.676739 -1.327474 -1.383731 17 1 0 -1.024314 -2.442118 0.075791 18 1 0 -1.409287 -1.071585 2.216506 19 1 0 -1.469930 1.202111 2.128455 20 1 0 -1.103912 2.433519 -0.112697 21 1 0 -2.709974 1.160636 -1.479383 22 1 0 0.218281 1.266425 1.661948 23 1 0 0.271612 -1.098045 1.729190 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9332600 1.0394831 0.9689110 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 654.7253069606 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= 1.03D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Exercise 2 - thursday\Reactants\exo_b3lyp_optmin.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 0.001616 -0.006932 -0.000690 Ang= 0.82 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490046746 A.U. after 13 cycles NFock= 13 Conv=0.61D-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 0.010007346 0.005225434 0.000798063 2 6 0.011555362 -0.006170309 0.002528169 3 6 -0.003113245 0.000126372 0.003112725 4 1 0.001818053 -0.000048295 -0.000662200 5 1 0.000393135 -0.000027921 -0.001540173 6 8 -0.003029409 0.002075468 0.000635214 7 8 -0.002914998 -0.002327699 0.000671918 8 1 0.001351057 0.000979387 0.002234814 9 1 -0.000488912 -0.000448183 -0.000841001 10 6 0.002763444 -0.007312039 -0.003550311 11 6 -0.014612257 -0.001288696 -0.004152237 12 6 0.002768132 -0.001078188 0.002626819 13 6 0.002827571 0.001432869 0.002471959 14 6 -0.013550821 0.001048230 -0.002290609 15 6 0.002388467 0.007350732 -0.004156574 16 1 0.000883925 -0.000141484 0.000746780 17 1 0.000063025 0.000153955 0.000353370 18 1 -0.000262775 0.000140788 -0.000041800 19 1 -0.000396283 -0.000303419 0.000025017 20 1 -0.000469535 0.000502130 0.000804996 21 1 0.000921779 0.000146671 0.000774914 22 1 0.000481046 -0.000486743 -0.000353674 23 1 0.000615893 0.000450940 -0.000196181 ------------------------------------------------------------------- Cartesian Forces: Max 0.014612257 RMS 0.003767880 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005737914 RMS 0.001285382 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= -1.51D-03 DEPred=-8.53D-04 R= 1.77D+00 TightC=F SS= 1.41D+00 RLast= 5.13D-01 DXNew= 1.4270D+00 1.5377D+00 Trust test= 1.77D+00 RLast= 5.13D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00085 0.00634 0.01283 0.01554 0.01886 Eigenvalues --- 0.02177 0.02431 0.02624 0.02765 0.03213 Eigenvalues --- 0.03595 0.04197 0.04397 0.04606 0.04743 Eigenvalues --- 0.05073 0.05334 0.06209 0.06756 0.07155 Eigenvalues --- 0.07380 0.07684 0.07888 0.08002 0.08089 Eigenvalues --- 0.08723 0.09202 0.09831 0.09965 0.11484 Eigenvalues --- 0.11642 0.11646 0.12154 0.12414 0.14704 Eigenvalues --- 0.15647 0.15832 0.16039 0.19598 0.21233 Eigenvalues --- 0.25763 0.28969 0.30839 0.31525 0.32399 Eigenvalues --- 0.32461 0.32510 0.32512 0.32741 0.33046 Eigenvalues --- 0.33174 0.33936 0.34519 0.34759 0.35344 Eigenvalues --- 0.35349 0.36538 0.39018 0.41280 0.42426 Eigenvalues --- 0.44459 0.44833 0.73353 RFO step: Lambda=-2.69854677D-03 EMin= 8.52661607D-04 Quartic linear search produced a step of 0.89571. Iteration 1 RMS(Cart)= 0.06560101 RMS(Int)= 0.01245344 Iteration 2 RMS(Cart)= 0.00915304 RMS(Int)= 0.00365289 Iteration 3 RMS(Cart)= 0.00009454 RMS(Int)= 0.00365032 Iteration 4 RMS(Cart)= 0.00000058 RMS(Int)= 0.00365032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66118 0.00445 0.02498 0.03715 0.06637 2.72755 R2 2.62735 0.00356 -0.00307 0.00036 -0.00210 2.62526 R3 2.04651 0.00016 0.00854 0.01020 0.02266 2.06918 R4 4.20121 -0.00558 -0.08928 -0.15486 -0.24261 3.95859 R5 2.62221 0.00343 -0.00671 -0.00386 -0.00932 2.61289 R6 2.03885 0.00073 0.00658 0.00915 0.01993 2.05877 R7 4.21857 -0.00517 -0.06710 -0.13366 -0.20213 4.01644 R8 2.08120 -0.00165 0.00114 0.00029 0.00143 2.08264 R9 2.08108 -0.00147 0.00477 0.00427 0.00905 2.09012 R10 2.68389 0.00161 -0.00143 0.00029 -0.00384 2.68005 R11 2.68429 0.00157 -0.00090 0.00093 -0.00226 2.68203 R12 4.86251 -0.00394 0.09819 0.03712 0.13364 4.99616 R13 4.76335 -0.00152 0.11317 0.07631 0.18537 4.94872 R14 4.98583 -0.00139 0.19494 0.16787 0.36562 5.35145 R15 2.63935 0.00480 0.00805 0.01514 0.02316 2.66251 R16 2.64448 -0.00574 -0.00612 -0.01234 -0.01878 2.62570 R17 2.05656 -0.00010 -0.00051 -0.00071 -0.00122 2.05533 R18 2.86521 0.00104 0.00143 0.00246 0.00366 2.86887 R19 2.05780 0.00012 0.00002 0.00025 0.00027 2.05808 R20 2.95010 -0.00098 0.00107 -0.00168 -0.00140 2.94869 R21 2.07679 -0.00015 0.00216 0.00296 0.00512 2.08191 R22 2.06955 -0.00044 -0.00018 -0.00024 -0.00042 2.06913 R23 2.86551 0.00084 0.00243 0.00407 0.00612 2.87163 R24 2.07691 -0.00014 0.00225 0.00302 0.00527 2.08217 R25 2.06967 -0.00033 0.00003 0.00036 0.00039 2.07006 R26 2.63881 0.00502 0.00715 0.01400 0.02088 2.65969 R27 2.05982 0.00014 0.00073 0.00043 0.00070 2.06052 R28 2.05683 -0.00010 -0.00032 -0.00053 -0.00084 2.05599 A1 1.89029 -0.00077 -0.00760 -0.00942 -0.01901 1.87128 A2 2.14842 0.00058 -0.05688 -0.06195 -0.12940 2.01902 A3 1.86780 0.00002 0.00729 0.01167 0.01728 1.88508 A4 1.98175 -0.00062 -0.01210 -0.01810 -0.05293 1.92881 A5 1.86410 0.00052 0.00273 0.00658 0.00862 1.87272 A6 1.89584 -0.00036 -0.00528 -0.00700 -0.01668 1.87916 A7 2.17529 -0.00017 -0.05118 -0.05937 -0.12044 2.05485 A8 1.86937 -0.00055 -0.00235 -0.00222 -0.00373 1.86565 A9 1.98652 -0.00043 -0.01031 -0.01775 -0.05021 1.93631 A10 1.87662 0.00039 0.01019 0.01220 0.02241 1.89903 A11 1.90849 0.00081 -0.00216 0.00093 -0.00131 1.90718 A12 1.92047 -0.00055 0.00151 0.00046 0.00307 1.92354 A13 1.92011 -0.00063 0.00103 -0.00005 0.00252 1.92263 A14 1.92210 -0.00025 0.00329 0.00207 0.00647 1.92858 A15 1.91959 -0.00022 0.00160 0.00018 0.00248 1.92208 A16 1.87291 0.00082 -0.00525 -0.00365 -0.01333 1.85958 A17 1.87657 0.00023 0.00417 0.00497 0.00742 1.88398 A18 1.87578 0.00005 0.00443 0.00528 0.00901 1.88478 A19 1.38756 -0.00176 -0.09085 -0.10686 -0.19738 1.19018 A20 2.05984 0.00000 -0.00123 -0.00324 -0.00479 2.05505 A21 2.09788 0.00040 0.00042 0.00227 0.00279 2.10067 A22 2.09660 -0.00023 0.00200 0.00329 0.00522 2.10182 A23 1.75718 -0.00078 0.01819 0.01926 0.03339 1.79057 A24 1.64286 0.00195 -0.00919 -0.00184 -0.00569 1.63717 A25 1.75174 -0.00007 0.02781 0.03295 0.05981 1.81155 A26 1.59821 -0.00063 0.01456 0.01619 0.03476 1.63297 A27 2.06579 0.00227 -0.01688 -0.00622 -0.02931 2.03648 A28 1.48160 -0.00047 0.04066 0.04231 0.08617 1.56777 A29 2.08694 -0.00047 -0.00574 -0.00914 -0.01546 2.07148 A30 2.07244 0.00034 -0.00392 -0.00422 -0.01115 2.06129 A31 2.01328 -0.00040 -0.00791 -0.01179 -0.02134 1.99194 A32 1.96365 -0.00008 -0.00027 -0.00220 -0.00265 1.96100 A33 1.88438 0.00011 0.00163 0.00271 0.00455 1.88893 A34 1.91258 -0.00038 0.00246 0.00127 0.00362 1.91620 A35 1.90279 0.00034 -0.00446 -0.00287 -0.00664 1.89615 A36 1.94862 0.00014 0.00125 0.00224 0.00293 1.95155 A37 1.84700 -0.00013 -0.00067 -0.00108 -0.00180 1.84520 A38 1.95938 -0.00016 -0.00073 -0.00165 -0.00280 1.95658 A39 1.90147 0.00036 -0.00660 -0.00576 -0.01131 1.89017 A40 1.94551 0.00026 -0.00006 0.00121 0.00033 1.94584 A41 1.88561 0.00010 0.00069 0.00154 0.00207 1.88768 A42 1.91718 -0.00041 0.00572 0.00429 0.01036 1.92755 A43 1.85041 -0.00015 0.00098 0.00038 0.00123 1.85164 A44 1.63504 0.00207 -0.01272 -0.00475 -0.01225 1.62278 A45 1.76205 -0.00079 0.01891 0.01986 0.03478 1.79683 A46 1.76019 0.00003 0.03713 0.03882 0.07424 1.83443 A47 2.06250 0.00238 -0.02050 -0.00989 -0.03564 2.02686 A48 1.62036 -0.00094 0.01881 0.01639 0.03690 1.65726 A49 2.08436 -0.00046 -0.00715 -0.00992 -0.01719 2.06718 A50 2.01963 -0.00058 -0.00841 -0.01276 -0.02350 1.99613 A51 2.06607 0.00040 -0.00513 -0.00458 -0.01345 2.05261 A52 2.06358 0.00010 0.00074 -0.00143 -0.00125 2.06233 A53 2.09476 -0.00026 0.00101 0.00235 0.00332 2.09807 A54 2.09634 0.00034 -0.00067 0.00108 0.00070 2.09704 D1 -0.00869 -0.00009 -0.00099 0.00043 0.00059 -0.00810 D2 2.41128 -0.00160 -0.10600 -0.11799 -0.21594 2.19534 D3 -2.03080 -0.00007 -0.00902 -0.00916 -0.01523 -2.04603 D4 -2.38025 0.00126 0.10752 0.11350 0.21170 -2.16855 D5 0.03973 -0.00025 0.00251 -0.00492 -0.00483 0.03489 D6 1.88083 0.00127 0.09949 0.10392 0.19588 2.07671 D7 1.99524 0.00015 0.00218 0.00936 0.00980 2.00504 D8 -1.86797 -0.00136 -0.10283 -0.10906 -0.20673 -2.07470 D9 -0.02687 0.00017 -0.00585 -0.00022 -0.00601 -0.03288 D10 0.10029 0.00011 0.04668 0.03390 0.07913 0.17942 D11 2.55234 -0.00050 -0.06906 -0.08904 -0.15820 2.39414 D12 -1.90607 0.00020 0.04052 0.02161 0.06412 -1.84194 D13 1.00129 0.00033 -0.00391 -0.00884 -0.01151 0.98978 D14 -1.11302 0.00045 0.00077 -0.00270 -0.00061 -1.11364 D15 3.13301 0.00041 0.00622 0.00421 0.01215 -3.13803 D16 3.02274 -0.00029 -0.00783 -0.01085 -0.02076 3.00198 D17 0.90842 -0.00017 -0.00316 -0.00470 -0.00986 0.89857 D18 -1.12873 -0.00021 0.00229 0.00220 0.00290 -1.12582 D19 -0.08640 0.00004 -0.04503 -0.03449 -0.07990 -0.16630 D20 -2.59180 0.00125 0.06343 0.08942 0.15386 -2.43793 D21 1.93102 -0.00059 -0.04510 -0.03427 -0.08130 1.84972 D22 2.28506 0.00079 0.04934 0.05981 0.09756 2.38262 D23 -1.61017 -0.00076 -0.05991 -0.06134 -0.11508 -1.72525 D24 1.16092 -0.00067 0.00871 0.00165 0.00861 1.16953 D25 -0.94960 -0.00060 0.01571 0.00939 0.02323 -0.92637 D26 -3.07903 -0.00076 0.00340 -0.00609 -0.00599 -3.08502 D27 -0.87392 -0.00017 0.01091 0.00478 0.01872 -0.85520 D28 -2.98444 -0.00009 0.01791 0.01252 0.03335 -2.95110 D29 1.16932 -0.00026 0.00560 -0.00296 0.00413 1.17344 D30 -2.24135 0.00037 -0.07290 -0.05310 -0.12487 -2.36622 D31 1.93673 -0.00012 -0.07328 -0.05588 -0.12941 1.80732 D32 -0.15246 -0.00021 -0.07394 -0.05508 -0.12805 -0.28051 D33 2.23617 -0.00040 0.07249 0.05358 0.12561 2.36177 D34 -1.94375 0.00007 0.07148 0.05481 0.12718 -1.81657 D35 0.14705 0.00013 0.07323 0.05523 0.12842 0.27547 D36 2.30145 -0.00044 -0.00212 -0.01124 -0.01298 2.28848 D37 -1.11888 -0.00078 0.01247 0.01590 0.02552 -1.09336 D38 -1.52318 -0.00122 0.02386 0.02281 0.05219 -1.47099 D39 0.64436 0.00092 0.01109 0.02279 0.03414 0.67849 D40 -3.00727 -0.00033 -0.03084 -0.03441 -0.06432 -3.07159 D41 1.76726 -0.00010 0.01790 0.02643 0.04066 1.80792 D42 1.36296 -0.00054 0.02929 0.03334 0.06733 1.43029 D43 -2.75269 0.00159 0.01652 0.03332 0.04928 -2.70341 D44 -0.12114 0.00035 -0.02541 -0.02388 -0.04918 -0.17031 D45 -0.00319 -0.00001 0.00124 0.00277 0.00403 0.00084 D46 2.88452 0.00083 0.00581 0.01165 0.01651 2.90103 D47 -2.88953 -0.00078 -0.00394 -0.00760 -0.01075 -2.90027 D48 -0.00181 0.00006 0.00064 0.00129 0.00173 -0.00008 D49 1.22630 -0.00070 0.00415 -0.00570 -0.00384 1.22245 D50 -2.95640 -0.00025 -0.00049 -0.00883 -0.01072 -2.96711 D51 -0.95254 -0.00054 0.00087 -0.00798 -0.00846 -0.96100 D52 1.31808 -0.00029 -0.00813 -0.01471 -0.02296 1.29512 D53 -2.86461 0.00016 -0.01277 -0.01783 -0.02983 -2.89444 D54 -0.86075 -0.00013 -0.01141 -0.01698 -0.02758 -0.88833 D55 -0.60192 -0.00086 -0.01030 -0.02510 -0.03588 -0.63780 D56 1.49858 -0.00041 -0.01494 -0.02823 -0.04276 1.45582 D57 -2.78075 -0.00070 -0.01358 -0.02737 -0.04051 -2.82125 D58 3.03314 0.00013 0.02926 0.02813 0.05603 3.08917 D59 -1.14955 0.00058 0.02462 0.02501 0.04916 -1.10039 D60 0.85431 0.00029 0.02599 0.02586 0.05141 0.90572 D61 -0.01306 0.00005 -0.00123 0.00410 0.00320 -0.00986 D62 2.07476 0.00032 -0.00525 0.00116 -0.00340 2.07136 D63 -2.17248 0.00051 -0.00815 -0.00121 -0.00858 -2.18106 D64 -2.10291 -0.00027 -0.00008 0.00404 0.00363 -2.09928 D65 -0.01509 0.00000 -0.00410 0.00109 -0.00297 -0.01807 D66 2.02086 0.00019 -0.00700 -0.00128 -0.00815 2.01270 D67 2.14587 -0.00040 0.00276 0.00582 0.00822 2.15409 D68 -2.04949 -0.00014 -0.00126 0.00288 0.00162 -2.04788 D69 -0.01355 0.00005 -0.00416 0.00051 -0.00356 -0.01711 D70 -1.20783 0.00051 -0.00067 0.00081 0.00184 -1.20600 D71 -1.32537 0.00047 0.00847 0.01210 0.02224 -1.30314 D72 0.62079 0.00073 0.01221 0.01903 0.03135 0.65214 D73 -3.02138 -0.00047 -0.03442 -0.03807 -0.07065 -3.09202 D74 2.97831 0.00010 0.00754 0.00797 0.01621 2.99451 D75 2.86077 0.00005 0.01667 0.01926 0.03660 2.89737 D76 -1.47625 0.00032 0.02041 0.02618 0.04572 -1.43053 D77 1.16476 -0.00089 -0.02621 -0.03092 -0.05628 1.10848 D78 0.96732 0.00043 0.00298 0.00439 0.00801 0.97533 D79 0.84978 0.00039 0.01212 0.01568 0.02841 0.87819 D80 2.79594 0.00065 0.01586 0.02261 0.03753 2.83347 D81 -0.84623 -0.00055 -0.03077 -0.03449 -0.06447 -0.91070 D82 1.10902 0.00093 -0.01880 -0.02049 -0.03658 1.07244 D83 -1.77846 0.00018 -0.02364 -0.02958 -0.04944 -1.82790 D84 1.53103 0.00114 -0.02812 -0.02883 -0.06286 1.46816 D85 -1.35645 0.00040 -0.03295 -0.03791 -0.07572 -1.43217 D86 -0.64713 -0.00091 -0.01320 -0.02397 -0.03750 -0.68462 D87 2.74858 -0.00166 -0.01804 -0.03305 -0.05036 2.69823 D88 3.00822 0.00061 0.03550 0.03701 0.07066 3.07888 D89 0.12074 -0.00014 0.03066 0.02792 0.05780 0.17855 Item Value Threshold Converged? Maximum Force 0.005738 0.000450 NO RMS Force 0.001285 0.000300 NO Maximum Displacement 0.404031 0.001800 NO RMS Displacement 0.068977 0.001200 NO Predicted change in Energy=-2.752806D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.616978 0.715326 -0.974289 2 6 0 -0.641571 -0.727694 -0.955207 3 6 0 -2.295662 0.034293 0.394487 4 1 0 -3.391913 0.044220 0.281694 5 1 0 -2.039255 0.043476 1.470362 6 8 0 -1.725451 1.154929 -0.261556 7 8 0 -1.750384 -1.118916 -0.227686 8 1 0 -0.591629 1.176394 -1.967120 9 1 0 -0.599720 -1.248173 -1.911379 10 6 0 2.127988 0.697985 -0.620721 11 6 0 1.085616 1.347831 0.069401 12 6 0 0.614492 0.768442 1.391180 13 6 0 0.634756 -0.791798 1.396194 14 6 0 1.109065 -1.361754 0.069782 15 6 0 2.137697 -0.691442 -0.618340 16 1 0 2.758407 1.252013 -1.312513 17 1 0 1.034205 2.434392 0.015989 18 1 0 1.285763 1.131893 2.185558 19 1 0 1.330820 -1.126208 2.182142 20 1 0 1.091225 -2.450652 0.015851 21 1 0 2.777326 -1.235625 -1.310040 22 1 0 -0.344358 -1.204966 1.661887 23 1 0 -0.376815 1.163295 1.636725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.443356 0.000000 3 C 2.270536 2.266785 0.000000 4 H 3.118997 3.112902 1.102083 0.000000 5 H 2.906987 2.903723 1.106045 1.800727 0.000000 6 O 1.389227 2.280399 1.418224 2.075065 2.081668 7 O 2.281769 1.382681 1.419267 2.075324 2.077973 8 H 1.094961 2.156853 3.128148 3.765710 3.898129 9 H 2.175721 1.089457 3.136552 3.778385 3.895741 10 C 2.767698 3.132874 4.586918 5.631259 4.708177 11 C 2.094798 2.888045 3.641992 4.668269 3.664540 12 C 2.667355 3.053138 3.162494 4.219803 2.752130 13 C 3.075297 2.676230 3.205182 4.260880 2.802413 14 C 2.895439 2.125408 3.694123 4.720219 3.721319 15 C 3.113508 2.799844 4.605126 5.650473 4.727548 16 H 3.434481 3.950540 5.471774 6.467357 5.676489 17 H 2.581132 3.708131 4.122105 5.037265 4.156661 18 H 3.711952 4.127601 4.152020 5.166080 3.570981 19 H 4.141041 3.727210 4.206405 5.223582 3.637608 20 H 3.731185 2.629470 4.217738 5.137468 4.258659 21 H 3.929407 3.474587 5.500301 6.498548 5.706679 22 H 3.272807 2.676809 2.636220 3.571133 2.113757 23 H 2.660028 3.219324 2.549466 3.489879 2.011313 6 7 8 9 10 6 O 0.000000 7 O 2.274234 0.000000 8 H 2.048161 3.104318 0.000000 9 H 3.124754 2.043418 2.425221 0.000000 10 C 3.897023 4.300858 3.072129 3.590783 0.000000 11 C 2.837048 3.770411 2.643853 3.674655 1.408939 12 C 2.890716 3.431544 3.591564 4.055607 2.518607 13 C 3.479721 2.903943 4.085301 3.559811 2.918415 14 C 3.804991 2.885118 3.671991 2.618749 2.399485 15 C 4.296544 3.930970 3.571727 3.078206 1.389463 16 H 4.606400 5.208393 3.414231 4.229254 1.087636 17 H 3.054465 4.520986 2.856329 4.466066 2.148691 18 H 3.880246 4.484204 4.557556 5.099476 2.961896 19 H 4.529463 3.911667 5.119976 4.527557 3.437906 20 H 4.583757 3.147629 4.463141 2.831866 3.375503 21 H 5.204716 4.656745 4.195169 3.430190 2.153055 22 H 3.343076 2.356863 4.347610 3.582640 3.865749 23 H 2.328596 3.251340 3.610265 4.295801 3.403911 11 12 13 14 15 11 C 0.000000 12 C 1.518140 0.000000 13 C 2.557669 1.560380 0.000000 14 C 2.709687 2.555080 1.519602 0.000000 15 C 2.395516 2.913690 2.515403 1.407450 0.000000 16 H 2.171889 3.484275 4.003019 3.385683 2.155035 17 H 1.089087 2.200613 3.531689 3.797265 3.375042 18 H 2.136542 1.101698 2.178875 3.275059 3.451404 19 H 3.262617 2.174499 1.101839 2.136989 2.946654 20 H 3.798865 3.532898 2.205789 1.090378 2.142924 21 H 3.382157 3.998840 3.480128 2.168620 1.087984 22 H 3.331308 2.210659 1.095428 2.161439 3.409361 23 H 2.151572 1.094938 2.214389 3.322502 3.853328 16 17 18 19 20 16 H 0.000000 17 H 2.477057 0.000000 18 H 3.797317 2.542994 0.000000 19 H 4.461677 4.178286 2.258553 0.000000 20 H 4.272444 4.885376 4.192863 2.550367 0.000000 21 H 2.487711 4.273856 4.477623 3.781492 2.465201 22 H 4.950854 4.225440 2.896970 1.755872 2.514372 23 H 4.305287 2.496687 1.751105 2.907803 4.224095 21 22 23 21 H 0.000000 22 H 4.310243 0.000000 23 H 4.938303 2.368617 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 0.625288 -0.736446 -0.950905 2 6 0 0.631637 0.706617 -0.979236 3 6 0 2.297171 0.010276 0.391684 4 1 0 3.393297 0.010472 0.277256 5 1 0 2.042439 0.033197 1.467752 6 8 0 1.740255 -1.138399 -0.226175 7 8 0 1.736448 1.135466 -0.266993 8 1 0 0.604358 -1.230152 -1.928021 9 1 0 0.581832 1.194847 -1.951895 10 6 0 -2.119170 -0.742111 -0.593033 11 6 0 -1.067668 -1.355751 0.116120 12 6 0 -0.602027 -0.727375 1.417301 13 6 0 -0.642035 0.831809 1.371146 14 6 0 -1.125418 1.351875 0.027620 15 6 0 -2.146465 0.646412 -0.636234 16 1 0 -2.743513 -1.326461 -1.265106 17 1 0 -1.002581 -2.442745 0.098301 18 1 0 -1.267506 -1.072977 2.224416 19 1 0 -1.341152 1.183046 2.146978 20 1 0 -1.121442 2.438552 -0.062050 21 1 0 -2.793921 1.159481 -1.344239 22 1 0 0.332148 1.265789 1.621329 23 1 0 0.394549 -1.101424 1.673843 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9592067 1.0865506 1.0058939 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 661.5845395598 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= 9.86D-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\mde14\Comp Labs Dec 16\Exercise 2 - thursday\Reactants\exo_b3lyp_optmin.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999915 -0.001372 -0.012970 -0.000127 Ang= -1.49 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.493533860 A.U. after 13 cycles NFock= 13 Conv=0.90D-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 0.019622826 0.013833362 -0.000509736 2 6 0.023936135 -0.014367863 0.001088487 3 6 -0.004213257 -0.000154599 0.003741399 4 1 0.003513791 -0.000136676 -0.001551552 5 1 -0.002226349 -0.000029071 -0.004572971 6 8 -0.008749836 0.002837446 0.004774809 7 8 -0.008992139 -0.003691628 0.005731313 8 1 0.007632900 0.004051486 0.007263605 9 1 0.005431445 -0.002574331 0.003884319 10 6 0.010122408 -0.020275814 -0.008162068 11 6 -0.038906593 -0.003449849 -0.010959039 12 6 0.008930268 -0.000857491 0.009659040 13 6 0.009492998 0.001999181 0.009214180 14 6 -0.038176814 0.002215558 -0.006004172 15 6 0.009294522 0.020439558 -0.010284112 16 1 0.001806683 0.000193300 0.001674931 17 1 -0.000754655 0.000163817 -0.001178772 18 1 -0.001142293 -0.000170797 -0.001245960 19 1 -0.001713965 -0.000389479 -0.000962259 20 1 -0.002009176 0.000662753 -0.001210361 21 1 0.001743391 -0.000132439 0.001679661 22 1 0.002402938 -0.001462304 -0.001327987 23 1 0.002954772 0.001295880 -0.000742753 ------------------------------------------------------------------- Cartesian Forces: Max 0.038906593 RMS 0.009763557 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015477761 RMS 0.003542284 Search for a local minimum. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -3.49D-03 DEPred=-2.75D-03 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 9.19D-01 DXNew= 2.4000D+00 2.7582D+00 Trust test= 1.27D+00 RLast= 9.19D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00068 0.00637 0.01417 0.01573 0.01914 Eigenvalues --- 0.02173 0.02427 0.02630 0.02913 0.03241 Eigenvalues --- 0.03654 0.04387 0.04489 0.04750 0.04792 Eigenvalues --- 0.05044 0.05648 0.06187 0.06893 0.06986 Eigenvalues --- 0.07318 0.07554 0.07668 0.07909 0.08060 Eigenvalues --- 0.08689 0.09083 0.09801 0.09872 0.10881 Eigenvalues --- 0.11406 0.11554 0.11999 0.12443 0.14773 Eigenvalues --- 0.15623 0.15838 0.16014 0.19529 0.22642 Eigenvalues --- 0.25690 0.28862 0.30453 0.31236 0.31365 Eigenvalues --- 0.31676 0.32481 0.32512 0.32740 0.32986 Eigenvalues --- 0.33616 0.34028 0.34715 0.34773 0.35343 Eigenvalues --- 0.35349 0.36357 0.39000 0.41063 0.42891 Eigenvalues --- 0.44461 0.44701 1.05789 RFO step: Lambda=-4.97942676D-03 EMin= 6.76131365D-04 Quartic linear search produced a step of 0.25052. Iteration 1 RMS(Cart)= 0.04049544 RMS(Int)= 0.00471163 Iteration 2 RMS(Cart)= 0.00437409 RMS(Int)= 0.00245557 Iteration 3 RMS(Cart)= 0.00002057 RMS(Int)= 0.00245539 Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.00245539 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72755 0.01195 0.01663 0.04903 0.06895 2.79650 R2 2.62526 0.01059 -0.00052 0.00517 0.00487 2.63012 R3 2.06918 0.00047 0.00568 0.01669 0.02629 2.09546 R4 3.95859 -0.01022 -0.06078 -0.17597 -0.23395 3.72464 R5 2.61289 0.01097 -0.00234 0.00083 -0.00061 2.61228 R6 2.05877 0.00175 0.00499 0.01791 0.02743 2.08621 R7 4.01644 -0.00940 -0.05064 -0.16302 -0.21172 3.80472 R8 2.08264 -0.00334 0.00036 -0.00028 0.00008 2.08272 R9 2.09012 -0.00496 0.00227 0.00397 0.00624 2.09636 R10 2.68005 0.00195 -0.00096 0.00334 0.00056 2.68062 R11 2.68203 0.00114 -0.00057 0.00425 0.00234 2.68437 R12 4.99616 -0.01144 0.03348 -0.00405 0.02636 5.02252 R13 4.94872 -0.00599 0.04644 0.04553 0.08775 5.03646 R14 5.35145 -0.00582 0.09159 0.13712 0.22973 5.58118 R15 2.66251 0.01392 0.00580 0.01708 0.02268 2.68519 R16 2.62570 -0.01548 -0.00470 -0.01320 -0.01867 2.60704 R17 2.05533 0.00008 -0.00031 -0.00127 -0.00157 2.05376 R18 2.86887 0.00324 0.00092 0.00166 0.00231 2.87118 R19 2.05808 0.00026 0.00007 0.00052 0.00058 2.05866 R20 2.94869 -0.00092 -0.00035 -0.00495 -0.00584 2.94285 R21 2.08191 -0.00165 0.00128 0.00479 0.00608 2.08798 R22 2.06913 -0.00237 -0.00011 0.00029 0.00018 2.06932 R23 2.87163 0.00223 0.00153 0.00366 0.00505 2.87668 R24 2.08217 -0.00165 0.00132 0.00489 0.00621 2.08838 R25 2.07006 -0.00192 0.00010 0.00113 0.00122 2.07128 R26 2.65969 0.01478 0.00523 0.01518 0.01991 2.67960 R27 2.06052 0.00200 0.00017 -0.00103 -0.00161 2.05891 R28 2.05599 0.00002 -0.00021 -0.00104 -0.00125 2.05474 A1 1.87128 -0.00300 -0.00476 -0.01055 -0.01579 1.85549 A2 2.01902 0.00278 -0.03242 -0.06370 -0.10270 1.91632 A3 1.88508 -0.00080 0.00433 0.01346 0.01676 1.90184 A4 1.92881 -0.00153 -0.01326 -0.03697 -0.06325 1.86556 A5 1.87272 0.00434 0.00216 0.00880 0.01031 1.88303 A6 1.87916 -0.00190 -0.00418 -0.01054 -0.01767 1.86149 A7 2.05485 0.00061 -0.03017 -0.06477 -0.10240 1.95246 A8 1.86565 -0.00097 -0.00093 -0.00230 -0.00322 1.86242 A9 1.93631 -0.00136 -0.01258 -0.03915 -0.06638 1.86993 A10 1.89903 0.00316 0.00561 0.01340 0.01916 1.91818 A11 1.90718 0.00043 -0.00033 0.00621 0.00585 1.91303 A12 1.92354 -0.00089 0.00077 -0.00347 -0.00216 1.92138 A13 1.92263 -0.00114 0.00063 -0.00371 -0.00216 1.92046 A14 1.92858 -0.00040 0.00162 0.00432 0.00617 1.93475 A15 1.92208 -0.00030 0.00062 0.00130 0.00179 1.92387 A16 1.85958 0.00229 -0.00334 -0.00498 -0.00994 1.84964 A17 1.88398 0.00185 0.00186 0.00769 0.00948 1.89346 A18 1.88478 0.00121 0.00226 0.00921 0.01241 1.89719 A19 1.19018 -0.00118 -0.04945 -0.10796 -0.15708 1.03310 A20 2.05505 0.00013 -0.00120 -0.00351 -0.00492 2.05013 A21 2.10067 0.00032 0.00070 0.00461 0.00533 2.10600 A22 2.10182 -0.00013 0.00131 0.00176 0.00299 2.10481 A23 1.79057 -0.00200 0.00836 0.01310 0.01920 1.80976 A24 1.63717 0.00683 -0.00143 0.00153 0.00354 1.64071 A25 1.81155 -0.00110 0.01498 0.03660 0.05086 1.86242 A26 1.63297 -0.00198 0.00871 0.01630 0.02691 1.65988 A27 2.03648 0.00805 -0.00734 -0.00702 -0.01803 2.01846 A28 1.56777 -0.00233 0.02159 0.04539 0.06937 1.63713 A29 2.07148 -0.00235 -0.00387 -0.00989 -0.01408 2.05741 A30 2.06129 0.00082 -0.00279 -0.00359 -0.00880 2.05249 A31 1.99194 -0.00056 -0.00535 -0.01712 -0.02389 1.96806 A32 1.96100 -0.00006 -0.00066 -0.00197 -0.00311 1.95789 A33 1.88893 0.00021 0.00114 0.00326 0.00458 1.89351 A34 1.91620 -0.00132 0.00091 0.00101 0.00204 1.91825 A35 1.89615 0.00127 -0.00166 -0.00131 -0.00238 1.89376 A36 1.95155 0.00021 0.00073 0.00119 0.00165 1.95320 A37 1.84520 -0.00029 -0.00045 -0.00214 -0.00269 1.84251 A38 1.95658 -0.00066 -0.00070 -0.00102 -0.00209 1.95448 A39 1.89017 0.00155 -0.00283 -0.00472 -0.00686 1.88331 A40 1.94584 0.00062 0.00008 0.00010 -0.00027 1.94557 A41 1.88768 0.00021 0.00052 0.00089 0.00141 1.88909 A42 1.92755 -0.00122 0.00260 0.00521 0.00800 1.93554 A43 1.85164 -0.00042 0.00031 -0.00066 -0.00045 1.85119 A44 1.62278 0.00715 -0.00307 0.00121 0.00164 1.62442 A45 1.79683 -0.00258 0.00871 0.01481 0.02132 1.81815 A46 1.83443 -0.00025 0.01860 0.03396 0.05179 1.88622 A47 2.02686 0.00806 -0.00893 -0.00969 -0.02309 2.00377 A48 1.65726 -0.00313 0.00925 0.01412 0.02467 1.68193 A49 2.06718 -0.00200 -0.00431 -0.01000 -0.01433 2.05284 A50 1.99613 -0.00124 -0.00589 -0.01793 -0.02534 1.97079 A51 2.05261 0.00074 -0.00337 -0.00296 -0.00935 2.04326 A52 2.06233 0.00042 -0.00031 -0.00197 -0.00278 2.05955 A53 2.09807 -0.00028 0.00083 0.00095 0.00180 2.09987 A54 2.09704 0.00021 0.00017 0.00354 0.00395 2.10099 D1 -0.00810 -0.00015 0.00015 0.00158 0.00237 -0.00574 D2 2.19534 -0.00323 -0.05410 -0.11206 -0.16181 2.03353 D3 -2.04603 -0.00237 -0.00381 -0.00755 -0.00943 -2.05546 D4 -2.16855 0.00228 0.05303 0.10251 0.15078 -2.01777 D5 0.03489 -0.00080 -0.00121 -0.01113 -0.01340 0.02149 D6 2.07671 0.00006 0.04907 0.09339 0.13899 2.21570 D7 2.00504 0.00298 0.00246 0.01315 0.01453 2.01957 D8 -2.07470 -0.00010 -0.05179 -0.10048 -0.14966 -2.22436 D9 -0.03288 0.00076 -0.00151 0.00403 0.00273 -0.03015 D10 0.17942 -0.00085 0.01982 0.01606 0.03465 0.21407 D11 2.39414 -0.00047 -0.03963 -0.09628 -0.13393 2.26022 D12 -1.84194 -0.00059 0.01606 0.00134 0.01808 -1.82386 D13 0.98978 0.00082 -0.00288 -0.01138 -0.01331 0.97647 D14 -1.11364 0.00166 -0.00015 -0.00423 -0.00377 -1.11740 D15 -3.13803 0.00037 0.00304 0.00615 0.00981 -3.12822 D16 3.00198 -0.00087 -0.00520 -0.01250 -0.01794 2.98404 D17 0.89857 -0.00003 -0.00247 -0.00535 -0.00840 0.89017 D18 -1.12582 -0.00132 0.00073 0.00504 0.00517 -1.12065 D19 -0.16630 0.00112 -0.02002 -0.01853 -0.03842 -0.20472 D20 -2.43793 0.00280 0.03855 0.10282 0.13986 -2.29808 D21 1.84972 0.00059 -0.02037 -0.01991 -0.04192 1.80779 D22 2.38262 0.00086 0.02444 0.05398 0.07162 2.45424 D23 -1.72525 -0.00254 -0.02883 -0.04981 -0.06953 -1.79478 D24 1.16953 -0.00241 0.00216 -0.00451 -0.00323 1.16630 D25 -0.92637 -0.00194 0.00582 0.00271 0.00704 -0.91933 D26 -3.08502 -0.00143 -0.00150 -0.01651 -0.01910 -3.10412 D27 -0.85520 -0.00126 0.00469 0.00229 0.00957 -0.84562 D28 -2.95110 -0.00079 0.00835 0.00951 0.01985 -2.93125 D29 1.17344 -0.00028 0.00103 -0.00971 -0.00629 1.16715 D30 -2.36622 0.00131 -0.03128 -0.01835 -0.04891 -2.41513 D31 1.80732 0.00161 -0.03242 -0.02668 -0.05887 1.74845 D32 -0.28051 0.00082 -0.03208 -0.02766 -0.05846 -0.33896 D33 2.36177 -0.00141 0.03147 0.01971 0.05103 2.41280 D34 -1.81657 -0.00179 0.03186 0.02589 0.05807 -1.75850 D35 0.27547 -0.00108 0.03217 0.02885 0.06057 0.33603 D36 2.28848 -0.00073 -0.00325 -0.01730 -0.02198 2.26649 D37 -1.09336 -0.00255 0.00639 0.01550 0.01993 -1.07342 D38 -1.47099 -0.00386 0.01308 0.02338 0.04024 -1.43075 D39 0.67849 0.00356 0.00855 0.02187 0.03069 0.70918 D40 -3.07159 -0.00022 -0.01611 -0.03666 -0.05205 -3.12364 D41 1.80792 -0.00111 0.01019 0.02890 0.03651 1.84444 D42 1.43029 -0.00242 0.01687 0.03678 0.05682 1.48711 D43 -2.70341 0.00500 0.01234 0.03527 0.04727 -2.65614 D44 -0.17031 0.00122 -0.01232 -0.02326 -0.03547 -0.20578 D45 0.00084 -0.00015 0.00101 0.00299 0.00386 0.00470 D46 2.90103 0.00149 0.00414 0.01508 0.01849 2.91952 D47 -2.90027 -0.00166 -0.00269 -0.01083 -0.01305 -2.91332 D48 -0.00008 -0.00002 0.00043 0.00126 0.00158 0.00150 D49 1.22245 -0.00218 -0.00096 -0.01175 -0.01376 1.20869 D50 -2.96711 -0.00050 -0.00268 -0.01243 -0.01562 -2.98273 D51 -0.96100 -0.00143 -0.00212 -0.01264 -0.01519 -0.97619 D52 1.29512 -0.00154 -0.00575 -0.01621 -0.02252 1.27261 D53 -2.89444 0.00014 -0.00747 -0.01689 -0.02437 -2.91881 D54 -0.88833 -0.00078 -0.00691 -0.01710 -0.02395 -0.91228 D55 -0.63780 -0.00334 -0.00899 -0.02559 -0.03475 -0.67255 D56 1.45582 -0.00166 -0.01071 -0.02627 -0.03661 1.41921 D57 -2.82125 -0.00258 -0.01015 -0.02648 -0.03619 -2.85744 D58 3.08917 -0.00019 0.01404 0.02628 0.03929 3.12846 D59 -1.10039 0.00149 0.01231 0.02560 0.03743 -1.06296 D60 0.90572 0.00056 0.01288 0.02539 0.03785 0.94357 D61 -0.00986 0.00024 0.00080 0.00606 0.00693 -0.00292 D62 2.07136 0.00110 -0.00085 0.00348 0.00299 2.07435 D63 -2.18106 0.00187 -0.00215 -0.00011 -0.00182 -2.18287 D64 -2.09928 -0.00083 0.00091 0.00409 0.00474 -2.09454 D65 -0.01807 0.00003 -0.00074 0.00151 0.00080 -0.01727 D66 2.01270 0.00080 -0.00204 -0.00208 -0.00401 2.00870 D67 2.15409 -0.00138 0.00206 0.00682 0.00854 2.16263 D68 -2.04788 -0.00052 0.00040 0.00423 0.00459 -2.04329 D69 -0.01711 0.00025 -0.00089 0.00065 -0.00022 -0.01733 D70 -1.20600 0.00209 0.00046 0.00096 0.00226 -1.20374 D71 -1.30314 0.00227 0.00557 0.01249 0.01963 -1.28350 D72 0.65214 0.00282 0.00785 0.01665 0.02466 0.67680 D73 -3.09202 -0.00091 -0.01770 -0.03392 -0.05076 3.14040 D74 2.99451 0.00044 0.00406 0.00683 0.01108 3.00559 D75 2.89737 0.00062 0.00917 0.01836 0.02845 2.92583 D76 -1.43053 0.00117 0.01145 0.02252 0.03348 -1.39706 D77 1.10848 -0.00256 -0.01410 -0.02805 -0.04194 1.06655 D78 0.97533 0.00148 0.00201 0.00428 0.00642 0.98175 D79 0.87819 0.00167 0.00712 0.01581 0.02380 0.90199 D80 2.83347 0.00222 0.00940 0.01997 0.02882 2.86229 D81 -0.91070 -0.00151 -0.01615 -0.03060 -0.04660 -0.95729 D82 1.07244 0.00272 -0.00916 -0.01545 -0.02233 1.05011 D83 -1.82790 0.00116 -0.01239 -0.02716 -0.03666 -1.86455 D84 1.46816 0.00320 -0.01575 -0.02885 -0.04948 1.41868 D85 -1.43217 0.00164 -0.01897 -0.04056 -0.06381 -1.49598 D86 -0.68462 -0.00355 -0.00939 -0.02233 -0.03183 -0.71645 D87 2.69823 -0.00512 -0.01262 -0.03404 -0.04616 2.65207 D88 3.07888 0.00101 0.01770 0.03508 0.05226 3.13114 D89 0.17855 -0.00056 0.01448 0.02337 0.03793 0.21647 Item Value Threshold Converged? Maximum Force 0.015478 0.000450 NO RMS Force 0.003542 0.000300 NO Maximum Displacement 0.195714 0.001800 NO RMS Displacement 0.043278 0.001200 NO Predicted change in Energy=-4.099310D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.546960 0.729587 -0.949423 2 6 0 -0.578948 -0.749874 -0.938977 3 6 0 -2.229373 0.031002 0.422748 4 1 0 -3.328339 0.047254 0.340954 5 1 0 -1.935688 0.027457 1.492508 6 8 0 -1.674204 1.149908 -0.249591 7 8 0 -1.709484 -1.116762 -0.233145 8 1 0 -0.656252 1.100274 -1.988769 9 1 0 -0.681229 -1.166140 -1.956336 10 6 0 2.121312 0.693101 -0.619715 11 6 0 1.043548 1.342976 0.039949 12 6 0 0.571963 0.769035 1.365343 13 6 0 0.588489 -0.788158 1.370819 14 6 0 1.069902 -1.357604 0.043683 15 6 0 2.132507 -0.686422 -0.612874 16 1 0 2.783706 1.248407 -1.278510 17 1 0 1.023348 2.432024 0.021195 18 1 0 1.246056 1.129697 2.163063 19 1 0 1.286117 -1.117764 2.162003 20 1 0 1.088569 -2.446900 0.031186 21 1 0 2.807086 -1.233024 -1.267423 22 1 0 -0.391413 -1.198867 1.640063 23 1 0 -0.417091 1.168056 1.613650 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.479843 0.000000 3 C 2.280655 2.277711 0.000000 4 H 3.141133 3.135727 1.102125 0.000000 5 H 2.895613 2.890866 1.109346 1.807193 0.000000 6 O 1.391802 2.298698 1.418522 2.073826 2.088823 7 O 2.296414 1.382359 1.420508 2.074901 2.082854 8 H 1.108871 2.128635 3.071395 3.698177 3.860982 9 H 2.150740 1.103974 3.080575 3.709051 3.859128 10 C 2.688812 3.078231 4.522561 5.571238 4.622100 11 C 1.970995 2.823263 3.546805 4.569781 3.566001 12 C 2.571320 2.990246 3.046418 4.096669 2.618095 13 C 2.996049 2.588345 3.083862 4.135223 2.655466 14 C 2.820792 2.013370 3.599602 4.626718 3.612625 15 C 3.049244 2.731731 4.540177 5.591861 4.635997 16 H 3.386858 3.926303 5.432064 6.436033 5.607311 17 H 2.511226 3.689682 4.062800 4.972580 4.086881 18 H 3.614216 4.060305 4.039113 5.041513 3.433376 19 H 4.056335 3.637292 4.086972 5.095753 3.484219 20 H 3.704945 2.569383 4.159575 5.081913 4.171814 21 H 3.899049 3.436063 5.460802 6.470658 5.630269 22 H 3.232424 2.624540 2.524387 3.444711 1.977480 23 H 2.603549 3.196961 2.448572 3.369172 1.903097 6 7 8 9 10 6 O 0.000000 7 O 2.267004 0.000000 8 H 2.015795 3.017741 0.000000 9 H 3.043527 2.007270 2.266784 0.000000 10 C 3.840781 4.254413 3.123292 3.619056 0.000000 11 C 2.739942 3.701901 2.657804 3.640835 1.420939 12 C 2.792551 3.363984 3.587241 4.043383 2.519266 13 C 3.391402 2.821587 4.049985 3.581203 2.916488 14 C 3.728772 2.803502 3.626518 2.665182 2.398114 15 C 4.242067 3.884621 3.586439 3.154700 1.379586 16 H 4.576171 5.184165 3.515640 4.277296 1.086803 17 H 2.998989 4.486305 2.938463 4.445559 2.154098 18 H 3.788037 4.418552 4.566984 5.094580 2.949668 19 H 4.440904 3.835409 5.091307 4.564374 3.422680 20 H 4.544093 3.109379 4.439264 2.953435 3.368952 21 H 5.176514 4.634938 4.237844 3.556320 2.144707 22 H 3.276140 2.291933 4.304023 3.608206 3.872974 23 H 2.247739 3.209567 3.610986 4.273528 3.414233 11 12 13 14 15 11 C 0.000000 12 C 1.519365 0.000000 13 C 2.553434 1.557290 0.000000 14 C 2.700711 2.552905 1.522274 0.000000 15 C 2.393839 2.909810 2.515826 1.417985 0.000000 16 H 2.185275 3.480167 3.998190 3.387715 2.147253 17 H 1.089396 2.185409 3.518545 3.789980 3.370012 18 H 2.143387 1.104914 2.176744 3.272532 3.433644 19 H 3.258404 2.169031 1.105124 2.142792 2.932981 20 H 3.790154 3.519815 2.190005 1.089527 2.145670 21 H 3.384532 3.991926 3.475687 2.179983 1.087319 22 H 3.328730 2.208213 1.096076 2.170039 3.421768 23 H 2.154205 1.095035 2.212901 3.324892 3.859657 16 17 18 19 20 16 H 0.000000 17 H 2.487778 0.000000 18 H 3.771324 2.516595 0.000000 19 H 4.436065 4.153685 2.247818 0.000000 20 H 4.271310 4.879370 4.166743 2.519129 0.000000 21 H 2.481566 4.274906 4.448314 3.753345 2.472485 22 H 4.958690 4.219674 2.894312 1.758724 2.517224 23 H 4.314643 2.491665 1.751965 2.902858 4.223637 21 22 23 21 H 0.000000 22 H 4.322619 0.000000 23 H 4.945814 2.367210 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 0.542844 -0.739860 -0.946017 2 6 0 0.559536 0.739780 -0.964008 3 6 0 2.248136 0.001517 0.374485 4 1 0 3.345105 -0.005219 0.268212 5 1 0 1.978455 0.022388 1.450350 6 8 0 1.689821 -1.135468 -0.264071 7 8 0 1.701680 1.131346 -0.290882 8 1 0 0.632720 -1.129069 -1.980441 9 1 0 0.634641 1.137689 -1.991035 10 6 0 -2.117613 -0.723992 -0.556876 11 6 0 -1.018592 -1.350360 0.090337 12 6 0 -0.523497 -0.746673 1.393760 13 6 0 -0.556230 0.810098 1.370441 14 6 0 -1.073184 1.349403 0.044083 15 6 0 -2.143123 0.655231 -0.575623 16 1 0 -2.788729 -1.298329 -1.190028 17 1 0 -0.987393 -2.439309 0.091532 18 1 0 -1.175740 -1.098912 2.213115 19 1 0 -1.239389 1.147607 2.170866 20 1 0 -1.103553 2.438023 0.011611 21 1 0 -2.837885 1.182504 -1.224894 22 1 0 0.425092 1.235682 1.609748 23 1 0 0.475000 -1.130938 1.627098 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9845157 1.1297494 1.0383109 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 667.8569199341 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= 9.29D-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\mde14\Comp Labs Dec 16\Exercise 2 - thursday\Reactants\exo_b3lyp_optmin.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999915 -0.006668 -0.011126 0.001394 Ang= -1.49 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.498177141 A.U. after 12 cycles NFock= 12 Conv=0.93D-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 0.021227790 0.017178524 -0.003865245 2 6 0.027925518 -0.015800989 -0.002942039 3 6 -0.003835751 -0.000620369 0.001281380 4 1 0.004144832 -0.000222170 -0.001492038 5 1 -0.005181343 0.000282499 -0.006815241 6 8 -0.013523574 0.002252705 0.009498908 7 8 -0.014356947 -0.003927165 0.011920149 8 1 0.015974319 0.007493770 0.012187085 9 1 0.014364606 -0.005324604 0.009591149 10 6 0.015811417 -0.027502275 -0.010192437 11 6 -0.056168003 -0.004949713 -0.017689441 12 6 0.014196362 0.000318983 0.016796172 13 6 0.015158731 0.001436582 0.016044749 14 6 -0.056627445 0.002756756 -0.010661282 15 6 0.015139959 0.027885496 -0.013640250 16 1 0.002389003 0.000806244 0.002348550 17 1 -0.001067060 0.000340617 -0.002833300 18 1 -0.002056779 -0.000761233 -0.002914504 19 1 -0.003049389 -0.000210017 -0.002486894 20 1 -0.002530090 -0.000282189 -0.003027139 21 1 0.002153684 -0.000690723 0.002288743 22 1 0.004715460 -0.002331564 -0.002211593 23 1 0.005194701 0.001870835 -0.001185484 ------------------------------------------------------------------- Cartesian Forces: Max 0.056627445 RMS 0.014025630 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021540396 RMS 0.005346569 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= -4.64D-03 DEPred=-4.10D-03 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 6.75D-01 DXNew= 4.0363D+00 2.0247D+00 Trust test= 1.13D+00 RLast= 6.75D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00245 0.00638 0.01369 0.01597 0.01932 Eigenvalues --- 0.02170 0.02428 0.02477 0.02658 0.03235 Eigenvalues --- 0.03406 0.04320 0.04500 0.04662 0.04811 Eigenvalues --- 0.04944 0.05517 0.06014 0.06648 0.06877 Eigenvalues --- 0.07090 0.07498 0.07575 0.07887 0.08002 Eigenvalues --- 0.08463 0.08960 0.09761 0.10021 0.10597 Eigenvalues --- 0.11266 0.11475 0.11825 0.12475 0.14305 Eigenvalues --- 0.14918 0.15780 0.16061 0.19461 0.22780 Eigenvalues --- 0.25688 0.28048 0.28799 0.30069 0.30912 Eigenvalues --- 0.31430 0.32420 0.32512 0.32741 0.32900 Eigenvalues --- 0.33724 0.34107 0.34754 0.35159 0.35346 Eigenvalues --- 0.35349 0.36247 0.37856 0.40923 0.42313 Eigenvalues --- 0.44507 0.44643 0.67614 RFO step: Lambda=-2.04063233D-02 EMin= 2.44759432D-03 Quartic linear search produced a step of 0.26313. Iteration 1 RMS(Cart)= 0.03314712 RMS(Int)= 0.01197472 Iteration 2 RMS(Cart)= 0.01846680 RMS(Int)= 0.00164812 Iteration 3 RMS(Cart)= 0.00008148 RMS(Int)= 0.00164634 Iteration 4 RMS(Cart)= 0.00000014 RMS(Int)= 0.00164634 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79650 0.01612 0.01814 0.09154 0.11283 2.90932 R2 2.63012 0.01684 0.00128 0.02890 0.03038 2.66050 R3 2.09546 -0.00043 0.00692 0.03439 0.04320 2.13866 R4 3.72464 -0.01030 -0.06156 -0.27051 -0.33037 3.39427 R5 2.61228 0.01829 -0.00016 0.02600 0.02642 2.63870 R6 2.08621 0.00176 0.00722 0.04851 0.05948 2.14569 R7 3.80472 -0.00935 -0.05571 -0.27959 -0.33302 3.47170 R8 2.08272 -0.00403 0.00002 -0.00783 -0.00781 2.07491 R9 2.09636 -0.00794 0.00164 -0.00284 -0.00120 2.09516 R10 2.68062 0.00081 0.00015 0.01946 0.01822 2.69884 R11 2.68437 -0.00073 0.00062 0.02206 0.02172 2.70609 R12 5.02252 -0.01795 0.00694 -0.17327 -0.16793 4.85459 R13 5.03646 -0.01047 0.02309 -0.09583 -0.07610 4.96037 R14 5.58118 -0.00934 0.06045 -0.08157 -0.02000 5.56118 R15 2.68519 0.02007 0.00597 0.03200 0.03776 2.72295 R16 2.60704 -0.02056 -0.00491 -0.03317 -0.03930 2.56774 R17 2.05376 0.00044 -0.00041 -0.00313 -0.00354 2.05022 R18 2.87118 0.00586 0.00061 0.00217 0.00230 2.87349 R19 2.05866 0.00041 0.00015 0.00177 0.00193 2.06059 R20 2.94285 0.00021 -0.00154 -0.02158 -0.02357 2.91929 R21 2.08798 -0.00361 0.00160 0.00988 0.01148 2.09947 R22 2.06932 -0.00428 0.00005 0.00175 0.00179 2.07111 R23 2.87668 0.00362 0.00133 0.00462 0.00609 2.88277 R24 2.08838 -0.00364 0.00163 0.01001 0.01165 2.10003 R25 2.07128 -0.00389 0.00032 0.00371 0.00403 2.07532 R26 2.67960 0.02154 0.00524 0.02796 0.03230 2.71190 R27 2.05891 0.00454 -0.00042 -0.00933 -0.01175 2.04716 R28 2.05474 0.00031 -0.00033 -0.00290 -0.00323 2.05151 A1 1.85549 -0.00489 -0.00416 -0.01071 -0.01527 1.84022 A2 1.91632 0.00580 -0.02702 -0.01123 -0.04173 1.87460 A3 1.90184 -0.00173 0.00441 0.01759 0.02197 1.92381 A4 1.86556 -0.00175 -0.01664 -0.05488 -0.07603 1.78953 A5 1.88303 0.00837 0.00271 0.01684 0.01990 1.90292 A6 1.86149 -0.00338 -0.00465 -0.01609 -0.02226 1.83923 A7 1.95246 0.00210 -0.02694 -0.02888 -0.06181 1.89064 A8 1.86242 -0.00075 -0.00085 -0.00528 -0.00694 1.85548 A9 1.86993 -0.00177 -0.01747 -0.06285 -0.08751 1.78242 A10 1.91818 0.00600 0.00504 0.01887 0.02480 1.94298 A11 1.91303 -0.00064 0.00154 0.03018 0.03177 1.94480 A12 1.92138 -0.00052 -0.00057 -0.01971 -0.02001 1.90136 A13 1.92046 -0.00097 -0.00057 -0.01870 -0.01886 1.90160 A14 1.93475 -0.00077 0.00162 0.00389 0.00535 1.94010 A15 1.92387 -0.00024 0.00047 -0.00135 -0.00119 1.92268 A16 1.84964 0.00324 -0.00261 0.00411 0.00090 1.85054 A17 1.89346 0.00377 0.00249 0.01484 0.01819 1.91165 A18 1.89719 0.00259 0.00326 0.01850 0.02317 1.92036 A19 1.03310 0.00159 -0.04133 -0.08466 -0.12386 0.90924 A20 2.05013 0.00036 -0.00129 -0.00618 -0.00750 2.04263 A21 2.10600 -0.00016 0.00140 0.01442 0.01566 2.12166 A22 2.10481 0.00017 0.00079 -0.00358 -0.00307 2.10174 A23 1.80976 -0.00261 0.00505 -0.01241 -0.00851 1.80125 A24 1.64071 0.01099 0.00093 0.02259 0.02492 1.66563 A25 1.86242 -0.00189 0.01338 0.03388 0.04772 1.91014 A26 1.65988 -0.00320 0.00708 -0.00563 0.00195 1.66183 A27 2.01846 0.01352 -0.00474 0.03332 0.02726 2.04572 A28 1.63713 -0.00393 0.01825 0.01914 0.03855 1.67568 A29 2.05741 -0.00463 -0.00370 -0.00578 -0.00934 2.04806 A30 2.05249 0.00103 -0.00232 0.00479 0.00049 2.05298 A31 1.96806 -0.00049 -0.00629 -0.02824 -0.03559 1.93246 A32 1.95789 -0.00002 -0.00082 -0.00395 -0.00575 1.95214 A33 1.89351 0.00017 0.00120 0.00561 0.00706 1.90057 A34 1.91825 -0.00199 0.00054 -0.00443 -0.00355 1.91469 A35 1.89376 0.00220 -0.00063 0.00929 0.00927 1.90304 A36 1.95320 0.00007 0.00044 -0.00054 -0.00014 1.95307 A37 1.84251 -0.00036 -0.00071 -0.00557 -0.00644 1.83607 A38 1.95448 -0.00096 -0.00055 -0.00198 -0.00285 1.95164 A39 1.88331 0.00280 -0.00181 0.00721 0.00592 1.88923 A40 1.94557 0.00077 -0.00007 -0.00087 -0.00124 1.94433 A41 1.88909 0.00007 0.00037 0.00170 0.00216 1.89125 A42 1.93554 -0.00192 0.00210 -0.00102 0.00118 1.93673 A43 1.85119 -0.00060 -0.00012 -0.00483 -0.00501 1.84618 A44 1.62442 0.01148 0.00043 0.03160 0.03422 1.65864 A45 1.81815 -0.00395 0.00561 -0.00743 -0.00262 1.81553 A46 1.88622 -0.00010 0.01363 0.00273 0.01604 1.90226 A47 2.00377 0.01326 -0.00608 0.03247 0.02263 2.02640 A48 1.68193 -0.00503 0.00649 -0.00950 -0.00196 1.67997 A49 2.05284 -0.00380 -0.00377 -0.00397 -0.00745 2.04539 A50 1.97079 -0.00190 -0.00667 -0.02353 -0.03089 1.93990 A51 2.04326 0.00092 -0.00246 0.00917 0.00489 2.04815 A52 2.05955 0.00064 -0.00073 -0.00627 -0.00770 2.05185 A53 2.09987 -0.00001 0.00047 -0.00323 -0.00272 2.09715 A54 2.10099 -0.00022 0.00104 0.01476 0.01599 2.11698 D1 -0.00574 -0.00015 0.00062 0.00162 0.00242 -0.00332 D2 2.03353 -0.00318 -0.04258 -0.09932 -0.13969 1.89383 D3 -2.05546 -0.00504 -0.00248 -0.00963 -0.01189 -2.06734 D4 -2.01777 0.00166 0.03968 0.07722 0.11529 -1.90247 D5 0.02149 -0.00137 -0.00353 -0.02371 -0.02681 -0.00532 D6 2.21570 -0.00323 0.03657 0.06598 0.10099 2.31669 D7 2.01957 0.00619 0.00382 0.02433 0.02841 2.04798 D8 -2.22436 0.00316 -0.03938 -0.07660 -0.11369 -2.33805 D9 -0.03015 0.00130 0.00072 0.01309 0.01411 -0.01604 D10 0.21407 -0.00215 0.00912 -0.01759 -0.00915 0.20491 D11 2.26022 0.00127 -0.03524 -0.06244 -0.09547 2.16475 D12 -1.82386 -0.00176 0.00476 -0.04080 -0.03658 -1.86044 D13 0.97647 0.00106 -0.00350 -0.00523 -0.00757 0.96890 D14 -1.11740 0.00298 -0.00099 -0.00366 -0.00379 -1.12120 D15 -3.12822 -0.00009 0.00258 0.01082 0.01322 -3.11499 D16 2.98404 -0.00114 -0.00472 0.00019 -0.00301 2.98103 D17 0.89017 0.00078 -0.00221 0.00176 0.00076 0.89093 D18 -1.12065 -0.00230 0.00136 0.01623 0.01778 -1.10287 D19 -0.20472 0.00240 -0.01011 0.01498 0.00518 -0.19954 D20 -2.29808 0.00265 0.03680 0.09012 0.12424 -2.17383 D21 1.80779 0.00271 -0.01103 0.00952 -0.00301 1.80479 D22 2.45424 0.00030 0.01885 0.06158 0.07960 2.53384 D23 -1.79478 -0.00371 -0.01829 -0.01149 -0.01880 -1.81358 D24 1.16630 -0.00398 -0.00085 -0.02061 -0.02126 1.14504 D25 -0.91933 -0.00285 0.00185 -0.02505 -0.02407 -0.94340 D26 -3.10412 -0.00160 -0.00503 -0.03308 -0.03712 -3.14124 D27 -0.84562 -0.00261 0.00252 -0.00831 -0.00357 -0.84919 D28 -2.93125 -0.00148 0.00522 -0.01274 -0.00638 -2.93763 D29 1.16715 -0.00023 -0.00166 -0.02077 -0.01943 1.14772 D30 -2.41513 0.00191 -0.01287 0.05575 0.04317 -2.37196 D31 1.74845 0.00358 -0.01549 0.02841 0.01320 1.76165 D32 -0.33896 0.00235 -0.01538 0.02545 0.01115 -0.32781 D33 2.41280 -0.00206 0.01343 -0.05462 -0.04126 2.37154 D34 -1.75850 -0.00366 0.01528 -0.03000 -0.01477 -1.77327 D35 0.33603 -0.00280 0.01594 -0.02366 -0.00848 0.32755 D36 2.26649 -0.00075 -0.00578 -0.01226 -0.01918 2.24731 D37 -1.07342 -0.00372 0.00525 0.00651 0.01125 -1.06217 D38 -1.43075 -0.00607 0.01059 -0.01019 0.00211 -1.42863 D39 0.70918 0.00611 0.00808 0.02388 0.03237 0.74155 D40 -3.12364 -0.00004 -0.01370 -0.02970 -0.04300 3.11654 D41 1.84444 -0.00186 0.00961 0.02900 0.03773 1.88217 D42 1.48711 -0.00422 0.01495 0.01230 0.02860 1.51571 D43 -2.65614 0.00797 0.01244 0.04638 0.05885 -2.59729 D44 -0.20578 0.00182 -0.00933 -0.00721 -0.01652 -0.22230 D45 0.00470 -0.00034 0.00101 -0.00139 -0.00055 0.00415 D46 2.91952 0.00162 0.00486 0.02637 0.03058 2.95009 D47 -2.91332 -0.00216 -0.00343 -0.02630 -0.02925 -2.94257 D48 0.00150 -0.00020 0.00042 0.00146 0.00188 0.00338 D49 1.20869 -0.00351 -0.00362 -0.02838 -0.03269 1.17600 D50 -2.98273 -0.00068 -0.00411 -0.01555 -0.02003 -3.00276 D51 -0.97619 -0.00209 -0.00400 -0.02145 -0.02571 -1.00191 D52 1.27261 -0.00312 -0.00592 -0.01219 -0.01833 1.25428 D53 -2.91881 -0.00029 -0.00641 0.00064 -0.00566 -2.92448 D54 -0.91228 -0.00170 -0.00630 -0.00526 -0.01134 -0.92362 D55 -0.67255 -0.00571 -0.00914 -0.02567 -0.03481 -0.70737 D56 1.41921 -0.00288 -0.00963 -0.01284 -0.02215 1.39706 D57 -2.85744 -0.00429 -0.00952 -0.01874 -0.02783 -2.88527 D58 3.12846 -0.00053 0.01034 0.01340 0.02275 -3.13198 D59 -1.06296 0.00231 0.00985 0.02623 0.03541 -1.02755 D60 0.94357 0.00090 0.00996 0.02033 0.02973 0.97330 D61 -0.00292 0.00039 0.00182 0.00566 0.00740 0.00448 D62 2.07435 0.00170 0.00079 0.01120 0.01217 2.08651 D63 -2.18287 0.00307 -0.00048 0.00918 0.00895 -2.17393 D64 -2.09454 -0.00125 0.00125 -0.00503 -0.00398 -2.09851 D65 -0.01727 0.00006 0.00021 0.00051 0.00079 -0.01648 D66 2.00870 0.00142 -0.00105 -0.00151 -0.00243 2.00627 D67 2.16263 -0.00220 0.00225 -0.00361 -0.00172 2.16090 D68 -2.04329 -0.00089 0.00121 0.00193 0.00305 -2.04024 D69 -0.01733 0.00048 -0.00006 -0.00009 -0.00018 -0.01750 D70 -1.20374 0.00380 0.00059 0.00817 0.00885 -1.19489 D71 -1.28350 0.00434 0.00517 0.00763 0.01436 -1.26914 D72 0.67680 0.00491 0.00649 0.01664 0.02348 0.70028 D73 3.14040 -0.00111 -0.01336 -0.00464 -0.01740 3.12300 D74 3.00559 0.00088 0.00292 -0.00062 0.00187 3.00746 D75 2.92583 0.00142 0.00749 -0.00117 0.00738 2.93321 D76 -1.39706 0.00199 0.00881 0.00784 0.01649 -1.38056 D77 1.06655 -0.00403 -0.01103 -0.01343 -0.02439 1.04216 D78 0.98175 0.00262 0.00169 0.00476 0.00598 0.98773 D79 0.90199 0.00316 0.00626 0.00422 0.01150 0.91348 D80 2.86229 0.00373 0.00758 0.01323 0.02061 2.88290 D81 -0.95729 -0.00229 -0.01226 -0.00805 -0.02027 -0.97756 D82 1.05011 0.00376 -0.00587 0.01344 0.00965 1.05976 D83 -1.86455 0.00177 -0.00965 -0.01191 -0.01928 -1.88384 D84 1.41868 0.00477 -0.01302 0.01299 -0.00386 1.41482 D85 -1.49598 0.00278 -0.01679 -0.01236 -0.03279 -1.52878 D86 -0.71645 -0.00617 -0.00837 -0.01824 -0.02664 -0.74309 D87 2.65207 -0.00816 -0.01214 -0.04359 -0.05556 2.59651 D88 3.13114 0.00129 0.01375 0.01676 0.03091 -3.12114 D89 0.21647 -0.00070 0.00998 -0.00858 0.00198 0.21845 Item Value Threshold Converged? Maximum Force 0.021540 0.000450 NO RMS Force 0.005347 0.000300 NO Maximum Displacement 0.194289 0.001800 NO RMS Displacement 0.039196 0.001200 NO Predicted change in Energy=-1.484541D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.444147 0.749473 -0.891605 2 6 0 -0.479045 -0.789671 -0.896943 3 6 0 -2.199442 0.016000 0.430147 4 1 0 -3.284237 0.036563 0.261661 5 1 0 -1.957857 -0.003389 1.512042 6 8 0 -1.609425 1.148364 -0.209602 7 8 0 -1.649664 -1.135917 -0.219054 8 1 0 -0.647791 1.096405 -1.949423 9 1 0 -0.703674 -1.138015 -1.954033 10 6 0 2.090332 0.680647 -0.653842 11 6 0 0.993108 1.334899 0.012724 12 6 0 0.556718 0.772446 1.356371 13 6 0 0.563890 -0.772344 1.362697 14 6 0 1.013068 -1.342793 0.021070 15 6 0 2.096978 -0.678094 -0.644328 16 1 0 2.775284 1.228899 -1.292069 17 1 0 0.990693 2.425148 0.031688 18 1 0 1.249341 1.141252 2.142853 19 1 0 1.276193 -1.113760 2.144376 20 1 0 1.031934 -2.425710 0.043435 21 1 0 2.791708 -1.224521 -1.274659 22 1 0 -0.414951 -1.176448 1.653617 23 1 0 -0.425390 1.177828 1.625277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539548 0.000000 3 C 2.316478 2.317334 0.000000 4 H 3.147122 3.145493 1.097994 0.000000 5 H 2.938646 2.933996 1.108710 1.823276 0.000000 6 O 1.407876 2.346524 1.428162 2.064748 2.100476 7 O 2.336727 1.396341 1.432002 2.068242 2.091481 8 H 1.131730 2.166442 3.039284 3.600417 3.861031 9 H 2.181449 1.135448 3.041938 3.598367 3.856686 10 C 2.546537 2.970291 4.474254 5.489898 4.641852 11 C 1.796172 2.740168 3.479384 4.476977 3.570317 12 C 2.460824 2.930945 3.004417 4.061139 2.636141 13 C 2.900679 2.488772 3.021116 4.083466 2.640606 14 C 2.708141 1.837143 3.511963 4.519661 3.583768 15 C 2.925134 2.590783 4.482799 5.503546 4.641857 16 H 3.279474 3.849857 5.402319 6.368166 5.637747 17 H 2.391468 3.654797 4.017428 4.902372 4.096729 18 H 3.497045 3.994514 4.011691 5.031158 3.463271 19 H 3.955803 3.526402 4.036704 5.066101 3.477333 20 H 3.624210 2.417435 4.068573 4.973906 4.118652 21 H 3.809743 3.321082 5.418195 6.392787 5.640499 22 H 3.191892 2.580515 2.470470 3.412000 1.943365 23 H 2.553142 3.199300 2.434223 3.366740 1.938182 6 7 8 9 10 6 O 0.000000 7 O 2.284655 0.000000 8 H 1.988571 2.996863 0.000000 9 H 3.015121 1.976122 2.235123 0.000000 10 C 3.755571 4.180492 3.057565 3.578337 0.000000 11 C 2.618664 3.625313 2.568939 3.586433 1.440922 12 C 2.699215 3.315409 3.533280 4.024578 2.530090 13 C 3.299173 2.744803 3.991307 3.569472 2.916785 14 C 3.624437 2.681529 3.548377 2.624913 2.389627 15 C 4.154799 3.798392 3.519357 3.125780 1.358791 16 H 4.517067 5.130680 3.488138 4.259533 1.084930 17 H 2.906719 4.440218 2.893958 4.417023 2.173117 18 H 3.702248 4.378166 4.510859 5.078760 2.956506 19 H 4.357202 3.761241 5.034454 4.551639 3.422388 20 H 4.451383 2.987212 4.381581 2.942851 3.354975 21 H 5.112230 4.565954 4.203826 3.561843 2.122972 22 H 3.209845 2.243447 4.266377 3.619389 3.879383 23 H 2.183939 3.202158 3.582537 4.272239 3.430806 11 12 13 14 15 11 C 0.000000 12 C 1.520585 0.000000 13 C 2.539119 1.544820 0.000000 14 C 2.677779 2.542739 1.525495 0.000000 15 C 2.387967 2.911918 2.527328 1.435075 0.000000 16 H 2.211306 3.484913 3.992871 3.382801 2.125157 17 H 1.090417 2.162069 3.489656 3.768022 3.363179 18 H 2.154207 1.110990 2.177231 3.275404 3.434660 19 H 3.258835 2.167111 1.111288 2.151771 2.939448 20 H 3.760935 3.489676 2.166365 1.083312 2.159050 21 H 3.382743 3.988155 3.481850 2.203738 1.085610 22 H 3.313914 2.197882 1.098210 2.175343 3.440740 23 H 2.153401 1.095984 2.202452 3.316048 3.867543 16 17 18 19 20 16 H 0.000000 17 H 2.523511 0.000000 18 H 3.759638 2.484412 0.000000 19 H 4.420913 4.131443 2.255172 0.000000 20 H 4.263685 4.851047 4.144641 2.488941 0.000000 21 H 2.453537 4.274375 4.433415 3.741504 2.505401 22 H 4.963906 4.192611 2.894988 1.762028 2.499363 23 H 4.331031 2.469944 1.753268 2.901073 4.196606 21 22 23 21 H 0.000000 22 H 4.342784 0.000000 23 H 4.952840 2.354470 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 0.416010 -0.736864 -0.927573 2 6 0 0.448568 0.802276 -0.913633 3 6 0 2.241369 -0.017943 0.304210 4 1 0 3.315099 -0.033965 0.075219 5 1 0 2.060499 -0.013865 1.398060 6 8 0 1.618040 -1.142655 -0.317184 7 8 0 1.654738 1.141619 -0.297378 8 1 0 0.560765 -1.068862 -1.999784 9 1 0 0.613417 1.165522 -1.976704 10 6 0 -2.101341 -0.676518 -0.547903 11 6 0 -0.967791 -1.337573 0.047350 12 6 0 -0.457840 -0.792672 1.372193 13 6 0 -0.466644 0.751869 1.400201 14 6 0 -0.990714 1.339706 0.093705 15 6 0 -2.109201 0.681949 -0.519305 16 1 0 -2.820127 -1.217390 -1.154433 17 1 0 -0.962914 -2.427973 0.051121 18 1 0 -1.105026 -1.173635 2.190921 19 1 0 -1.134664 1.081085 2.225021 20 1 0 -1.009701 2.422175 0.132011 21 1 0 -2.838723 1.235523 -1.102317 22 1 0 0.526381 1.153968 1.641620 23 1 0 0.538264 -1.199674 1.580293 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0040416 1.1827746 1.0766731 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.7088536060 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= 8.28D-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\mde14\Comp Labs Dec 16\Exercise 2 - thursday\Reactants\exo_b3lyp_optmin.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999746 -0.016270 -0.015067 0.003957 Ang= -2.58 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.517112136 A.U. after 13 cycles NFock= 13 Conv=0.34D-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 0.008684008 0.015553137 -0.010938421 2 6 0.017590467 -0.006220578 -0.010100907 3 6 0.005162250 -0.001162734 -0.011235753 4 1 0.001843249 -0.000378806 0.002092507 5 1 -0.005971692 0.001170886 -0.006530698 6 8 -0.015491171 -0.005868924 0.011909352 7 8 -0.016605164 0.002672879 0.016658371 8 1 0.024403294 0.004100123 0.020101018 9 1 0.026776044 -0.003122130 0.021078701 10 6 0.019774154 -0.021396720 -0.008096810 11 6 -0.066341192 -0.006735170 -0.024268409 12 6 0.020031027 0.005218271 0.026441022 13 6 0.020617209 -0.003620831 0.024753145 14 6 -0.071748114 0.004270571 -0.019188909 15 6 0.020726426 0.022453321 -0.012405592 16 1 0.002636567 0.002836176 0.002566867 17 1 0.000247833 0.000418532 -0.005094670 18 1 -0.003706513 -0.002592162 -0.005722046 19 1 -0.005103909 0.001212617 -0.005396509 20 1 0.000453782 -0.005081531 -0.003750440 21 1 0.002170464 -0.002683285 0.002502427 22 1 0.007395863 -0.002559849 -0.003436788 23 1 0.006455119 0.001516207 -0.001937459 ------------------------------------------------------------------- Cartesian Forces: Max 0.071748114 RMS 0.016759119 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023807252 RMS 0.006120070 Search for a local minimum. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -1.89D-02 DEPred=-1.48D-02 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 6.76D-01 DXNew= 4.0363D+00 2.0271D+00 Trust test= 1.28D+00 RLast= 6.76D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00629 0.00672 0.00737 0.01574 0.01670 Eigenvalues --- 0.01946 0.02167 0.02425 0.02647 0.03191 Eigenvalues --- 0.03346 0.04091 0.04422 0.04495 0.04639 Eigenvalues --- 0.04814 0.05554 0.06133 0.06616 0.06751 Eigenvalues --- 0.06907 0.07547 0.07719 0.07859 0.07949 Eigenvalues --- 0.08635 0.08721 0.09356 0.10041 0.10362 Eigenvalues --- 0.10900 0.11410 0.11708 0.12397 0.13008 Eigenvalues --- 0.15118 0.15929 0.16516 0.19193 0.20226 Eigenvalues --- 0.25794 0.27260 0.28337 0.29399 0.30432 Eigenvalues --- 0.31573 0.32252 0.32512 0.32739 0.32824 Eigenvalues --- 0.33921 0.34189 0.34745 0.34955 0.35348 Eigenvalues --- 0.35426 0.36303 0.39663 0.40824 0.41721 Eigenvalues --- 0.44286 0.44452 0.51191 RFO step: Lambda=-3.86203003D-02 EMin= 6.29001504D-03 Quartic linear search produced a step of 0.62394. Iteration 1 RMS(Cart)= 0.08514317 RMS(Int)= 0.01960578 Iteration 2 RMS(Cart)= 0.02227343 RMS(Int)= 0.00107160 Iteration 3 RMS(Cart)= 0.00008231 RMS(Int)= 0.00106915 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00106915 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90932 0.00970 0.07040 0.07678 0.14863 3.05796 R2 2.66050 0.01467 0.01895 0.06037 0.07970 2.74020 R3 2.13866 -0.00803 0.02695 0.00350 0.02900 2.16766 R4 3.39427 -0.00531 -0.20613 -0.10454 -0.31023 3.08404 R5 2.63870 0.01790 0.01649 0.06508 0.08182 2.72052 R6 2.14569 -0.00581 0.03711 0.02950 0.06720 2.21289 R7 3.47170 -0.00438 -0.20779 -0.10510 -0.31316 3.15854 R8 2.07491 -0.00215 -0.00487 -0.01684 -0.02171 2.05320 R9 2.09516 -0.00770 -0.00075 -0.02444 -0.02519 2.06997 R10 2.69884 -0.00713 0.01137 0.01511 0.02536 2.72420 R11 2.70609 -0.00870 0.01355 0.01475 0.02732 2.73341 R12 4.85459 -0.02132 -0.10478 -0.26233 -0.36619 4.48840 R13 4.96037 -0.01680 -0.04748 -0.20305 -0.25150 4.70886 R14 5.56118 -0.00997 -0.01248 -0.26688 -0.27844 5.28275 R15 2.72295 0.02144 0.02356 0.05420 0.07811 2.80106 R16 2.56774 -0.01510 -0.02452 -0.05396 -0.07891 2.48883 R17 2.05022 0.00159 -0.00221 -0.00044 -0.00265 2.04757 R18 2.87349 0.01065 0.00144 0.02155 0.02281 2.89630 R19 2.06059 0.00033 0.00120 0.00266 0.00386 2.06445 R20 2.91929 0.00344 -0.01470 -0.01920 -0.03361 2.88568 R21 2.09947 -0.00722 0.00716 -0.00486 0.00230 2.10177 R22 2.07111 -0.00570 0.00112 -0.00516 -0.00404 2.06707 R23 2.88277 0.00583 0.00380 0.01480 0.01899 2.90176 R24 2.10003 -0.00744 0.00727 -0.00518 0.00208 2.10211 R25 2.07532 -0.00656 0.00252 -0.00478 -0.00226 2.07305 R26 2.71190 0.02381 0.02015 0.05389 0.07331 2.78521 R27 2.04716 0.00930 -0.00733 0.00154 -0.00717 2.04000 R28 2.05151 0.00129 -0.00202 -0.00096 -0.00297 2.04853 A1 1.84022 -0.00532 -0.00953 -0.01697 -0.02680 1.81341 A2 1.87460 0.00545 -0.02603 0.10315 0.07382 1.94842 A3 1.92381 -0.00288 0.01371 -0.01022 0.00251 1.92632 A4 1.78953 0.00052 -0.04744 0.02351 -0.02334 1.76619 A5 1.90292 0.01025 0.01241 0.04480 0.05854 1.96147 A6 1.83923 -0.00424 -0.01389 -0.00702 -0.02063 1.81860 A7 1.89064 0.00175 -0.03857 0.06757 0.02617 1.91682 A8 1.85548 0.00181 -0.00433 -0.00365 -0.00929 1.84619 A9 1.78242 0.00061 -0.05460 0.02740 -0.02993 1.75249 A10 1.94298 0.00627 0.01547 0.02958 0.04578 1.98876 A11 1.94480 -0.00302 0.01982 0.01751 0.03739 1.98219 A12 1.90136 0.00084 -0.01249 -0.01035 -0.02224 1.87912 A13 1.90160 0.00000 -0.01177 -0.01243 -0.02362 1.87799 A14 1.94010 -0.00169 0.00334 -0.00806 -0.00487 1.93523 A15 1.92268 0.00022 -0.00074 -0.00249 -0.00336 1.91932 A16 1.85054 0.00402 0.00056 0.01533 0.01479 1.86533 A17 1.91165 0.00428 0.01135 0.01417 0.02594 1.93759 A18 1.92036 0.00264 0.01445 0.00605 0.02047 1.94083 A19 0.90924 0.00603 -0.07728 0.06875 -0.00829 0.90095 A20 2.04263 -0.00029 -0.00468 -0.00472 -0.00967 2.03296 A21 2.12166 -0.00157 0.00977 0.00666 0.01629 2.13795 A22 2.10174 0.00197 -0.00191 0.00059 -0.00153 2.10021 A23 1.80125 -0.00141 -0.00531 -0.02812 -0.03270 1.76855 A24 1.66563 0.01375 0.01555 0.08678 0.10145 1.76708 A25 1.91014 -0.00262 0.02977 -0.02555 0.00551 1.91565 A26 1.66183 -0.00344 0.00122 -0.04690 -0.04517 1.61666 A27 2.04572 0.01630 0.01701 0.14030 0.15858 2.20429 A28 1.67568 -0.00365 0.02405 -0.06773 -0.04495 1.63074 A29 2.04806 -0.00613 -0.00583 -0.02243 -0.02916 2.01890 A30 2.05298 -0.00062 0.00030 0.00127 -0.00063 2.05235 A31 1.93246 0.00014 -0.02221 0.00118 -0.02206 1.91040 A32 1.95214 -0.00074 -0.00359 -0.00581 -0.01092 1.94122 A33 1.90057 0.00049 0.00441 0.00274 0.00786 1.90843 A34 1.91469 -0.00205 -0.00222 -0.01469 -0.01680 1.89789 A35 1.90304 0.00349 0.00579 0.01839 0.02439 1.92743 A36 1.95307 -0.00082 -0.00009 0.00180 0.00208 1.95515 A37 1.83607 -0.00024 -0.00402 -0.00172 -0.00599 1.83008 A38 1.95164 -0.00160 -0.00178 -0.00482 -0.00750 1.94414 A39 1.88923 0.00459 0.00369 0.02585 0.03003 1.91926 A40 1.94433 0.00012 -0.00077 0.00650 0.00539 1.94972 A41 1.89125 -0.00006 0.00135 0.00222 0.00346 1.89471 A42 1.93673 -0.00216 0.00074 -0.02398 -0.02274 1.91398 A43 1.84618 -0.00062 -0.00313 -0.00433 -0.00777 1.83841 A44 1.65864 0.01375 0.02135 0.09082 0.11260 1.77124 A45 1.81553 -0.00427 -0.00163 -0.03261 -0.03362 1.78191 A46 1.90226 0.00156 0.01001 -0.01377 -0.00355 1.89871 A47 2.02640 0.01588 0.01412 0.13780 0.15145 2.17785 A48 1.67997 -0.00603 -0.00122 -0.05622 -0.05723 1.62274 A49 2.04539 -0.00440 -0.00465 -0.01956 -0.02468 2.02071 A50 1.93990 -0.00247 -0.01928 -0.00987 -0.03017 1.90973 A51 2.04815 -0.00057 0.00305 0.00143 0.00253 2.05068 A52 2.05185 -0.00067 -0.00480 -0.00759 -0.01373 2.03813 A53 2.09715 0.00206 -0.00170 0.00257 0.00115 2.09830 A54 2.11698 -0.00126 0.00998 0.00800 0.01826 2.13524 D1 -0.00332 -0.00029 0.00151 -0.00341 -0.00192 -0.00524 D2 1.89383 -0.00078 -0.08716 0.05158 -0.03474 1.85909 D3 -2.06734 -0.00628 -0.00742 -0.03214 -0.03990 -2.10725 D4 -1.90247 -0.00079 0.07194 -0.06366 0.00772 -1.89475 D5 -0.00532 -0.00127 -0.01673 -0.00867 -0.02509 -0.03041 D6 2.31669 -0.00677 0.06301 -0.09239 -0.03026 2.28643 D7 2.04798 0.00736 0.01773 0.03476 0.05318 2.10116 D8 -2.33805 0.00688 -0.07094 0.08975 0.02036 -2.31769 D9 -0.01604 0.00138 0.00880 0.00603 0.01520 -0.00084 D10 0.20491 -0.00220 -0.00571 -0.01623 -0.02199 0.18292 D11 2.16475 0.00209 -0.05957 0.09997 0.04033 2.20508 D12 -1.86044 -0.00107 -0.02282 -0.01749 -0.03922 -1.89966 D13 0.96890 0.00180 -0.00472 0.02230 0.01807 0.98697 D14 -1.12120 0.00415 -0.00237 0.02466 0.02486 -1.09633 D15 -3.11499 -0.00122 0.00825 -0.00721 0.00081 -3.11418 D16 2.98103 -0.00035 -0.00188 0.02179 0.02131 3.00234 D17 0.89093 0.00200 0.00048 0.02415 0.02810 0.91903 D18 -1.10287 -0.00337 0.01109 -0.00772 0.00405 -1.09881 D19 -0.19954 0.00271 0.00323 0.02247 0.02581 -0.17373 D20 -2.17383 0.00205 0.07752 -0.05975 0.01542 -2.15842 D21 1.80479 0.00551 -0.00188 0.02857 0.02494 1.82973 D22 2.53384 -0.00006 0.04966 -0.02344 0.02703 2.56087 D23 -1.81358 -0.00390 -0.01173 0.00481 -0.00024 -1.81381 D24 1.14504 -0.00415 -0.01327 -0.03230 -0.04566 1.09938 D25 -0.94340 -0.00310 -0.01502 -0.03429 -0.04861 -0.99201 D26 -3.14124 -0.00070 -0.02316 -0.00856 -0.03007 3.11188 D27 -0.84919 -0.00326 -0.00223 -0.03665 -0.03853 -0.88773 D28 -2.93763 -0.00221 -0.00398 -0.03864 -0.04148 -2.97911 D29 1.14772 0.00019 -0.01212 -0.01291 -0.02294 1.12478 D30 -2.37196 -0.00017 0.02693 0.03679 0.06404 -2.30792 D31 1.76165 0.00417 0.00823 0.02717 0.03549 1.79714 D32 -0.32781 0.00239 0.00696 0.02527 0.03323 -0.29458 D33 2.37154 0.00009 -0.02574 -0.03983 -0.06591 2.30563 D34 -1.77327 -0.00352 -0.00921 -0.02779 -0.03714 -1.81040 D35 0.32755 -0.00304 -0.00529 -0.02970 -0.03603 0.29153 D36 2.24731 -0.00074 -0.01197 0.00266 -0.00957 2.23775 D37 -1.06217 -0.00364 0.00702 -0.03187 -0.02376 -1.08593 D38 -1.42863 -0.00506 0.00132 -0.08199 -0.08189 -1.51052 D39 0.74155 0.00957 0.02020 0.04614 0.06589 0.80745 D40 3.11654 0.00110 -0.02683 0.02082 -0.00645 3.11009 D41 1.88217 -0.00282 0.02354 -0.01747 0.00750 1.88966 D42 1.51571 -0.00424 0.01784 -0.06759 -0.05064 1.46507 D43 -2.59729 0.01039 0.03672 0.06053 0.09715 -2.50014 D44 -0.22230 0.00192 -0.01031 0.03522 0.02480 -0.19750 D45 0.00415 -0.00067 -0.00034 -0.00344 -0.00372 0.00043 D46 2.95009 -0.00014 0.01908 0.01423 0.03319 2.98329 D47 -2.94257 -0.00107 -0.01825 -0.01840 -0.03641 -2.97898 D48 0.00338 -0.00053 0.00117 -0.00073 0.00050 0.00388 D49 1.17600 -0.00460 -0.02040 -0.02897 -0.05043 1.12556 D50 -3.00276 -0.00038 -0.01250 -0.00783 -0.02160 -3.02436 D51 -1.00191 -0.00150 -0.01604 -0.01632 -0.03352 -1.03542 D52 1.25428 -0.00606 -0.01143 -0.01328 -0.02291 1.23137 D53 -2.92448 -0.00184 -0.00353 0.00786 0.00592 -2.91855 D54 -0.92362 -0.00296 -0.00708 -0.00063 -0.00600 -0.92962 D55 -0.70737 -0.00923 -0.02172 -0.04027 -0.06132 -0.76869 D56 1.39706 -0.00500 -0.01382 -0.01913 -0.03248 1.36458 D57 -2.88527 -0.00613 -0.01737 -0.02762 -0.04440 -2.92967 D58 -3.13198 -0.00123 0.01419 -0.01755 -0.00392 -3.13590 D59 -1.02755 0.00299 0.02209 0.00358 0.02492 -1.00263 D60 0.97330 0.00187 0.01855 -0.00490 0.01300 0.98630 D61 0.00448 0.00063 0.00462 -0.00283 0.00220 0.00668 D62 2.08651 0.00254 0.00759 0.01365 0.02149 2.10800 D63 -2.17393 0.00459 0.00558 0.02742 0.03348 -2.14045 D64 -2.09851 -0.00185 -0.00248 -0.01486 -0.01704 -2.11555 D65 -0.01648 0.00006 0.00049 0.00162 0.00225 -0.01422 D66 2.00627 0.00211 -0.00152 0.01540 0.01424 2.02051 D67 2.16090 -0.00323 -0.00107 -0.02511 -0.02616 2.13474 D68 -2.04024 -0.00131 0.00190 -0.00863 -0.00687 -2.04712 D69 -0.01750 0.00073 -0.00011 0.00515 0.00512 -0.01238 D70 -1.19489 0.00651 0.00552 0.03616 0.04152 -1.15336 D71 -1.26914 0.00757 0.00896 0.03052 0.04034 -1.22880 D72 0.70028 0.00827 0.01465 0.04521 0.05938 0.75966 D73 3.12300 -0.00084 -0.01086 0.01250 0.00247 3.12547 D74 3.00746 0.00184 0.00116 0.00572 0.00665 3.01411 D75 2.93321 0.00291 0.00460 0.00007 0.00547 2.93867 D76 -1.38056 0.00360 0.01029 0.01477 0.02451 -1.35605 D77 1.04216 -0.00550 -0.01522 -0.01795 -0.03240 1.00976 D78 0.98773 0.00383 0.00373 0.02290 0.02634 1.01407 D79 0.91348 0.00489 0.00717 0.01725 0.02515 0.93864 D80 2.88290 0.00559 0.01286 0.03195 0.04420 2.92710 D81 -0.97756 -0.00352 -0.01265 -0.00077 -0.01271 -0.99028 D82 1.05976 0.00241 0.00602 0.03687 0.04354 1.10329 D83 -1.88384 0.00148 -0.01203 0.01966 0.00790 -1.87593 D84 1.41482 0.00340 -0.00241 0.07573 0.07266 1.48748 D85 -1.52878 0.00246 -0.02046 0.05851 0.03703 -1.49175 D86 -0.74309 -0.00973 -0.01662 -0.04432 -0.06033 -0.80342 D87 2.59651 -0.01066 -0.03467 -0.06153 -0.09596 2.50054 D88 -3.12114 0.00087 0.01928 -0.00417 0.01596 -3.10518 D89 0.21845 -0.00007 0.00123 -0.02138 -0.01967 0.19878 Item Value Threshold Converged? Maximum Force 0.023807 0.000450 NO RMS Force 0.006120 0.000300 NO Maximum Displacement 0.392475 0.001800 NO RMS Displacement 0.080541 0.001200 NO Predicted change in Energy=-3.839653D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.373086 0.785658 -0.829786 2 6 0 -0.405708 -0.832138 -0.845491 3 6 0 -2.277422 0.000296 0.368891 4 1 0 -3.317140 0.017853 0.053972 5 1 0 -2.149483 -0.020842 1.456569 6 8 0 -1.627709 1.153321 -0.202572 7 8 0 -1.660529 -1.166062 -0.223816 8 1 0 -0.513610 1.221749 -1.881386 9 1 0 -0.600797 -1.214885 -1.934852 10 6 0 2.031145 0.654447 -0.713636 11 6 0 0.921020 1.319637 0.009018 12 6 0 0.617071 0.772279 1.407961 13 6 0 0.619247 -0.754730 1.416607 14 6 0 0.934334 -1.322234 0.025003 15 6 0 2.033384 -0.662536 -0.702443 16 1 0 2.718772 1.197431 -1.351107 17 1 0 0.918017 2.411736 0.036969 18 1 0 1.367362 1.165729 2.128563 19 1 0 1.383255 -1.129419 2.133067 20 1 0 0.943725 -2.400737 0.070909 21 1 0 2.726418 -1.212380 -1.328952 22 1 0 -0.335923 -1.159892 1.772883 23 1 0 -0.338719 1.182983 1.746028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.618201 0.000000 3 C 2.383300 2.381383 0.000000 4 H 3.168282 3.163536 1.086507 0.000000 5 H 3.005569 2.999738 1.095381 1.825432 0.000000 6 O 1.450052 2.418404 1.441584 2.051653 2.098489 7 O 2.415351 1.439639 1.446461 2.055039 2.091482 8 H 1.147077 2.302862 3.109136 3.613137 3.919446 9 H 2.296780 1.171009 3.097575 3.585190 3.914831 10 C 2.410609 2.857547 4.490382 5.440463 4.758514 11 C 1.632003 2.668431 3.478534 4.433809 3.649695 12 C 2.447060 2.949284 3.170759 4.228530 2.878406 13 C 2.898931 2.484675 3.171508 4.236603 2.864621 14 C 2.623589 1.671426 3.490375 4.457769 3.640456 15 C 2.811509 2.449163 4.491120 5.446394 4.750735 16 H 3.162423 3.759943 5.417885 6.308557 5.750403 17 H 2.249964 3.612990 4.016970 4.864927 4.164403 18 H 3.453323 3.997530 4.211785 5.250344 3.771965 19 H 3.940907 3.487201 4.217716 5.266174 3.763884 20 H 3.563475 2.263020 4.028590 4.899473 4.141483 21 H 3.721323 3.191948 5.421408 6.320645 5.740496 22 H 3.249682 2.639730 2.662076 3.637224 2.164830 23 H 2.606504 3.283469 2.655904 3.618228 2.193592 6 7 8 9 10 6 O 0.000000 7 O 2.319712 0.000000 8 H 2.016015 3.124837 0.000000 9 H 3.108656 2.013221 2.438780 0.000000 10 C 3.727905 4.145194 2.856791 3.451505 0.000000 11 C 2.562898 3.591282 2.375158 3.538129 1.482256 12 C 2.788915 3.406952 3.507174 4.075098 2.552384 13 C 3.363214 2.838584 4.008316 3.596182 2.918419 14 C 3.569905 2.611439 3.493238 2.491823 2.378203 15 C 4.117136 3.758672 3.380477 2.960208 1.317032 16 H 4.495884 5.102466 3.275680 4.144824 1.083528 17 H 2.849861 4.417866 2.673147 4.398551 2.211454 18 H 3.795365 4.487656 4.429548 5.104147 2.963125 19 H 4.442073 3.849787 5.024134 4.526779 3.421353 20 H 4.395268 2.897140 4.365511 2.795508 3.336486 21 H 5.081701 4.524243 4.089982 3.381934 2.084961 22 H 3.304857 2.396127 4.365486 3.717590 3.882990 23 H 2.336539 3.338484 3.631834 4.400833 3.456234 11 12 13 14 15 11 C 0.000000 12 C 1.532654 0.000000 13 C 2.524950 1.527034 0.000000 14 C 2.641952 2.529864 1.535546 0.000000 15 C 2.381710 2.918637 2.549246 1.473869 0.000000 16 H 2.257606 3.494333 3.984869 3.380327 2.085666 17 H 1.092461 2.158241 3.466867 3.734024 3.352898 18 H 2.171493 1.112208 2.180531 3.286706 3.435219 19 H 3.274618 2.174689 1.112391 2.163941 2.946313 20 H 3.720958 3.458676 2.150704 1.079520 2.192435 21 H 3.385371 3.984835 3.491090 2.248739 1.084038 22 H 3.292292 2.185096 1.097013 2.166792 3.462400 23 H 2.150074 1.093847 2.186538 3.295254 3.876574 16 17 18 19 20 16 H 0.000000 17 H 2.577598 0.000000 18 H 3.733018 2.475724 0.000000 19 H 4.397421 4.141238 2.295207 0.000000 20 H 4.256728 4.812661 4.139213 2.462099 0.000000 21 H 2.409925 4.274374 4.410992 3.714370 2.559257 22 H 4.964619 4.164406 2.904513 1.756767 2.464530 23 H 4.352092 2.451550 1.748526 2.908986 4.158574 21 22 23 21 H 0.000000 22 H 4.359136 0.000000 23 H 4.958662 2.343030 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 0.337053 -0.763901 -0.877269 2 6 0 0.378335 0.853430 -0.843908 3 6 0 2.306862 -0.024918 0.242495 4 1 0 3.328299 -0.036888 -0.127666 5 1 0 2.236898 -0.037678 1.335565 6 8 0 1.620976 -1.156524 -0.329510 7 8 0 1.666300 1.162209 -0.279671 8 1 0 0.419050 -1.167078 -1.948022 9 1 0 0.517645 1.269638 -1.929553 10 6 0 -2.056823 -0.626283 -0.629367 11 6 0 -0.913886 -1.318694 0.011996 12 6 0 -0.532970 -0.817176 1.409284 13 6 0 -0.525681 0.708788 1.465951 14 6 0 -0.910755 1.321380 0.111568 15 6 0 -2.050700 0.689683 -0.576745 16 1 0 -2.780471 -1.145911 -1.246095 17 1 0 -0.915845 -2.411133 0.005462 18 1 0 -1.246306 -1.230067 2.156063 19 1 0 -1.248404 1.063835 2.233431 20 1 0 -0.911339 2.397920 0.191732 21 1 0 -2.772721 1.262003 -1.147949 22 1 0 0.449408 1.098435 1.783466 23 1 0 0.436962 -1.242407 1.682987 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9739518 1.1843743 1.0827069 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 673.4784401873 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= 8.03D-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\mde14\Comp Labs Dec 16\Exercise 2 - thursday\Reactants\exo_b3lyp_optmin.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999947 -0.009338 0.003299 0.002797 Ang= -1.18 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.548954850 A.U. after 12 cycles NFock= 12 Conv=0.74D-08 -V/T= 2.0098 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 -0.020151387 0.001662861 -0.013696561 2 6 -0.010961075 0.011565595 -0.015504290 3 6 0.028273044 -0.000801699 -0.026191524 4 1 -0.006260419 -0.000173460 0.004089713 5 1 -0.003307660 0.000928863 0.001570880 6 8 -0.000603209 -0.013525070 0.006851997 7 8 0.000151210 0.011757466 0.009971763 8 1 0.018144555 -0.010652607 0.026232498 9 1 0.026676910 0.007844112 0.036566341 10 6 0.012410786 0.024192429 -0.000065500 11 6 -0.045844652 -0.008028983 -0.019185609 12 6 0.019216373 0.013396727 0.019987370 13 6 0.017592514 -0.011677962 0.017920137 14 6 -0.055974400 0.005884683 -0.022514610 15 6 0.013956305 -0.022139884 -0.002764940 16 1 0.002270921 0.005516636 0.002338305 17 1 0.003517834 -0.000165638 -0.005180051 18 1 -0.004252127 -0.003943353 -0.006623220 19 1 -0.005410678 0.003011876 -0.006375347 20 1 0.004679999 -0.008728737 -0.003795921 21 1 0.001867701 -0.005331337 0.002363116 22 1 0.002995343 -0.001075712 -0.003554802 23 1 0.001012113 0.000483196 -0.002439745 ------------------------------------------------------------------- Cartesian Forces: Max 0.055974400 RMS 0.015288946 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021225035 RMS 0.005342735 Search for a local minimum. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -3.18D-02 DEPred=-3.84D-02 R= 8.29D-01 TightC=F SS= 1.41D+00 RLast= 8.67D-01 DXNew= 4.0363D+00 2.6015D+00 Trust test= 8.29D-01 RLast= 8.67D-01 DXMaxT set to 2.60D+00 ITU= 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00635 0.00691 0.01549 0.01698 0.01834 Eigenvalues --- 0.01963 0.02164 0.02425 0.02717 0.03101 Eigenvalues --- 0.03471 0.04011 0.04367 0.04503 0.04665 Eigenvalues --- 0.04807 0.05251 0.06057 0.06304 0.06710 Eigenvalues --- 0.06978 0.07448 0.07589 0.07729 0.07782 Eigenvalues --- 0.07981 0.08259 0.09294 0.09738 0.10052 Eigenvalues --- 0.10749 0.11291 0.11529 0.11832 0.12322 Eigenvalues --- 0.15246 0.15926 0.16289 0.19069 0.20865 Eigenvalues --- 0.25717 0.28020 0.28526 0.29288 0.30391 Eigenvalues --- 0.31272 0.31613 0.32512 0.32626 0.32757 Eigenvalues --- 0.33175 0.33944 0.34214 0.34759 0.35345 Eigenvalues --- 0.35351 0.36436 0.39383 0.41081 0.42346 Eigenvalues --- 0.43756 0.46039 0.48665 RFO step: Lambda=-2.13052876D-02 EMin= 6.35301247D-03 Quartic linear search produced a step of 0.28972. Iteration 1 RMS(Cart)= 0.03148613 RMS(Int)= 0.00193546 Iteration 2 RMS(Cart)= 0.00170666 RMS(Int)= 0.00074936 Iteration 3 RMS(Cart)= 0.00000240 RMS(Int)= 0.00074935 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00074935 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.05796 -0.00934 0.04306 -0.00627 0.03577 3.09372 R2 2.74020 -0.00979 0.02309 -0.01251 0.01069 2.75089 R3 2.16766 -0.01734 0.00840 -0.04381 -0.03647 2.13119 R4 3.08404 0.00009 -0.08988 -0.07558 -0.16559 2.91845 R5 2.72052 -0.00807 0.02371 -0.01292 0.01075 2.73127 R6 2.21289 -0.01890 0.01947 -0.04824 -0.02931 2.18358 R7 3.15854 0.00022 -0.09073 -0.08208 -0.17396 2.98458 R8 2.05320 0.00480 -0.00629 0.00835 0.00206 2.05526 R9 2.06997 0.00116 -0.00730 0.00134 -0.00596 2.06401 R10 2.72420 -0.01775 0.00735 -0.03082 -0.02358 2.70062 R11 2.73341 -0.01777 0.00792 -0.03047 -0.02267 2.71075 R12 4.48840 -0.01573 -0.10609 -0.10256 -0.20789 4.28051 R13 4.70886 -0.02034 -0.07287 -0.13942 -0.21166 4.49721 R14 5.28275 -0.00618 -0.08067 -0.05735 -0.13827 5.14448 R15 2.80106 0.00647 0.02263 0.02436 0.04724 2.84830 R16 2.48883 0.02123 -0.02286 0.05120 0.02865 2.51748 R17 2.04757 0.00283 -0.00077 0.00560 0.00484 2.05241 R18 2.89630 0.00681 0.00661 0.01186 0.01879 2.91509 R19 2.06445 -0.00031 0.00112 -0.00044 0.00067 2.06513 R20 2.88568 0.00880 -0.00974 0.02549 0.01662 2.90229 R21 2.10177 -0.00855 0.00067 -0.01869 -0.01803 2.08374 R22 2.06707 -0.00146 -0.00117 -0.00119 -0.00236 2.06471 R23 2.90176 0.00337 0.00550 0.01038 0.01617 2.91793 R24 2.10211 -0.00884 0.00060 -0.01914 -0.01854 2.08358 R25 2.07305 -0.00337 -0.00066 -0.00421 -0.00487 2.06819 R26 2.78521 0.00881 0.02124 0.02804 0.04930 2.83451 R27 2.04000 0.01016 -0.00208 0.02049 0.01852 2.05852 R28 2.04853 0.00253 -0.00086 0.00510 0.00424 2.05278 A1 1.81341 -0.00002 -0.00777 0.00135 -0.00650 1.80692 A2 1.94842 -0.00129 0.02139 -0.02260 -0.00162 1.94680 A3 1.92632 -0.00050 0.00073 -0.00734 -0.00721 1.91911 A4 1.76619 0.00389 -0.00676 0.03254 0.02629 1.79248 A5 1.96147 0.00002 0.01696 -0.00090 0.01656 1.97803 A6 1.81860 -0.00187 -0.00598 -0.00019 -0.00573 1.81287 A7 1.91682 -0.00257 0.00758 -0.02576 -0.01762 1.89920 A8 1.84619 0.00526 -0.00269 0.02242 0.01858 1.86477 A9 1.75249 0.00501 -0.00867 0.03813 0.02932 1.78181 A10 1.98876 -0.00209 0.01326 -0.01482 -0.00127 1.98749 A11 1.98219 -0.00447 0.01083 -0.02763 -0.01685 1.96534 A12 1.87912 0.00048 -0.00644 0.00671 0.00034 1.87946 A13 1.87799 0.00016 -0.00684 0.00557 -0.00127 1.87672 A14 1.93523 -0.00151 -0.00141 -0.00494 -0.00654 1.92869 A15 1.91932 -0.00002 -0.00097 -0.00071 -0.00177 1.91755 A16 1.86533 0.00606 0.00429 0.02453 0.02855 1.89389 A17 1.93759 -0.00235 0.00751 -0.01673 -0.00920 1.92838 A18 1.94083 -0.00178 0.00593 -0.01560 -0.00999 1.93084 A19 0.90095 0.00641 -0.00240 0.01423 0.01111 0.91206 A20 2.03296 -0.00420 -0.00280 -0.01710 -0.02089 2.01206 A21 2.13795 -0.00214 0.00472 -0.00974 -0.00460 2.13335 A22 2.10021 0.00596 -0.00044 0.02634 0.02639 2.12660 A23 1.76855 0.00324 -0.00947 0.03279 0.02537 1.79392 A24 1.76708 0.00567 0.02939 0.03849 0.06745 1.83453 A25 1.91565 -0.00125 0.00160 -0.00468 -0.00348 1.91216 A26 1.61666 0.00080 -0.01309 0.01358 0.00128 1.61793 A27 2.20429 0.00448 0.04594 0.04411 0.09113 2.29543 A28 1.63074 0.00060 -0.01302 -0.00005 -0.01475 1.61598 A29 2.01890 -0.00151 -0.00845 -0.02763 -0.03883 1.98008 A30 2.05235 -0.00538 -0.00018 -0.03416 -0.03526 2.01709 A31 1.91040 0.00118 -0.00639 0.01024 0.00217 1.91257 A32 1.94122 -0.00131 -0.00316 -0.01043 -0.01514 1.92608 A33 1.90843 0.00059 0.00228 0.00545 0.00851 1.91694 A34 1.89789 -0.00131 -0.00487 -0.01581 -0.02072 1.87718 A35 1.92743 0.00365 0.00707 0.01468 0.02179 1.94922 A36 1.95515 -0.00210 0.00060 -0.00388 -0.00306 1.95208 A37 1.83008 0.00058 -0.00174 0.01108 0.00914 1.83922 A38 1.94414 -0.00142 -0.00217 -0.00536 -0.00909 1.93505 A39 1.91926 0.00435 0.00870 0.01410 0.02318 1.94244 A40 1.94972 -0.00158 0.00156 -0.00077 0.00077 1.95049 A41 1.89471 -0.00012 0.00100 0.00226 0.00348 1.89819 A42 1.91398 -0.00130 -0.00659 -0.01737 -0.02340 1.89059 A43 1.83841 0.00021 -0.00225 0.00801 0.00539 1.84380 A44 1.77124 0.00452 0.03262 0.02943 0.06167 1.83292 A45 1.78191 0.00043 -0.00974 0.02222 0.01465 1.79656 A46 1.89871 0.00375 -0.00103 0.03413 0.03274 1.93145 A47 2.17785 0.00399 0.04388 0.04111 0.08553 2.26339 A48 1.62274 -0.00108 -0.01658 0.00532 -0.01052 1.61222 A49 2.02071 -0.00038 -0.00715 -0.02856 -0.03784 1.98287 A50 1.90973 -0.00106 -0.00874 -0.00519 -0.01712 1.89260 A51 2.05068 -0.00503 0.00073 -0.03292 -0.03388 2.01680 A52 2.03813 -0.00499 -0.00398 -0.01642 -0.02160 2.01653 A53 2.09830 0.00627 0.00033 0.02638 0.02731 2.12561 A54 2.13524 -0.00163 0.00529 -0.01041 -0.00463 2.13061 D1 -0.00524 -0.00005 -0.00056 0.00090 0.00025 -0.00499 D2 1.85909 0.00379 -0.01007 0.03415 0.02407 1.88316 D3 -2.10725 0.00080 -0.01156 0.00753 -0.00411 -2.11136 D4 -1.89475 -0.00399 0.00224 -0.02818 -0.02597 -1.92072 D5 -0.03041 -0.00016 -0.00727 0.00508 -0.00215 -0.03256 D6 2.28643 -0.00314 -0.00877 -0.02154 -0.03033 2.25610 D7 2.10116 -0.00030 0.01541 -0.00311 0.01239 2.11355 D8 -2.31769 0.00354 0.00590 0.03015 0.03621 -2.28148 D9 -0.00084 0.00055 0.00440 0.00353 0.00803 0.00719 D10 0.18292 -0.00051 -0.00637 0.00906 0.00259 0.18552 D11 2.20508 -0.00048 0.01168 -0.00293 0.00839 2.21347 D12 -1.89966 0.00009 -0.01136 0.01749 0.00675 -1.89291 D13 0.98697 0.00322 0.00524 0.00052 0.00627 0.99325 D14 -1.09633 0.00180 0.00720 0.00589 0.01362 -1.08271 D15 -3.11418 -0.00183 0.00024 -0.02288 -0.02223 -3.13641 D16 3.00234 0.00289 0.00617 -0.00299 0.00362 3.00596 D17 0.91903 0.00147 0.00814 0.00238 0.01097 0.93000 D18 -1.09881 -0.00217 0.00117 -0.02639 -0.02488 -1.12369 D19 -0.17373 0.00056 0.00748 -0.01067 -0.00290 -0.17663 D20 -2.15842 0.00213 0.00447 0.00354 0.00749 -2.15093 D21 1.82973 0.00471 0.00722 0.00886 0.01523 1.84496 D22 2.56087 0.00195 0.00783 -0.00361 0.00468 2.56555 D23 -1.81381 0.00128 -0.00007 0.00493 0.00537 -1.80844 D24 1.09938 -0.00178 -0.01323 -0.01413 -0.02756 1.07182 D25 -0.99201 -0.00316 -0.01408 -0.00182 -0.01573 -1.00774 D26 3.11188 0.00061 -0.00871 0.00710 -0.00119 3.11069 D27 -0.88773 -0.00168 -0.01116 -0.02009 -0.03140 -0.91913 D28 -2.97911 -0.00306 -0.01202 -0.00778 -0.01957 -2.99868 D29 1.12478 0.00071 -0.00665 0.00113 -0.00503 1.11974 D30 -2.30792 -0.00379 0.01855 -0.04287 -0.02431 -2.33224 D31 1.79714 0.00247 0.01028 -0.00960 0.00065 1.79779 D32 -0.29458 -0.00037 0.00963 -0.02098 -0.01112 -0.30570 D33 2.30563 0.00407 -0.01910 0.04455 0.02535 2.33098 D34 -1.81040 -0.00137 -0.01076 0.01358 0.00269 -1.80771 D35 0.29153 0.00043 -0.01044 0.02193 0.01115 0.30267 D36 2.23775 0.00020 -0.00277 -0.00888 -0.01055 2.22719 D37 -1.08593 0.00078 -0.00688 0.01235 0.00560 -1.08033 D38 -1.51052 0.00345 -0.02372 0.01666 -0.00813 -1.51865 D39 0.80745 0.00871 0.01909 0.06593 0.08343 0.89088 D40 3.11009 0.00286 -0.00187 0.01275 0.01087 3.12097 D41 1.88966 -0.00122 0.00217 0.01139 0.01423 1.90389 D42 1.46507 0.00145 -0.01467 0.01571 0.00050 1.46557 D43 -2.50014 0.00671 0.02815 0.06498 0.09206 -2.40808 D44 -0.19750 0.00086 0.00719 0.01179 0.01950 -0.17800 D45 0.00043 -0.00060 -0.00108 0.00129 0.00029 0.00072 D46 2.98329 -0.00319 0.00962 -0.00291 0.00722 2.99051 D47 -2.97898 0.00215 -0.01055 0.00576 -0.00519 -2.98417 D48 0.00388 -0.00044 0.00015 0.00156 0.00174 0.00562 D49 1.12556 -0.00367 -0.01461 -0.01947 -0.03395 1.09162 D50 -3.02436 0.00048 -0.00626 -0.00414 -0.01078 -3.03513 D51 -1.03542 0.00077 -0.00971 0.00339 -0.00668 -1.04210 D52 1.23137 -0.00662 -0.00664 -0.03937 -0.04580 1.18557 D53 -2.91855 -0.00247 0.00172 -0.02405 -0.02263 -2.94118 D54 -0.92962 -0.00218 -0.00174 -0.01651 -0.01853 -0.94815 D55 -0.76869 -0.01014 -0.01777 -0.06966 -0.08624 -0.85492 D56 1.36458 -0.00600 -0.00941 -0.05434 -0.06307 1.30151 D57 -2.92967 -0.00570 -0.01286 -0.04680 -0.05897 -2.98864 D58 -3.13590 -0.00185 -0.00113 -0.00193 -0.00225 -3.13815 D59 -1.00263 0.00229 0.00722 0.01340 0.02092 -0.98171 D60 0.98630 0.00259 0.00377 0.02093 0.02502 1.01132 D61 0.00668 0.00066 0.00064 0.00577 0.00676 0.01344 D62 2.10800 0.00249 0.00623 0.01453 0.02071 2.12871 D63 -2.14045 0.00452 0.00970 0.03280 0.04279 -2.09766 D64 -2.11555 -0.00171 -0.00494 -0.00415 -0.00862 -2.12417 D65 -0.01422 0.00012 0.00065 0.00461 0.00533 -0.00889 D66 2.02051 0.00215 0.00413 0.02288 0.02741 2.04792 D67 2.13474 -0.00346 -0.00758 -0.02488 -0.03229 2.10245 D68 -2.04712 -0.00163 -0.00199 -0.01613 -0.01834 -2.06545 D69 -0.01238 0.00040 0.00148 0.00214 0.00374 -0.00864 D70 -1.15336 0.00602 0.01203 0.02693 0.03804 -1.11532 D71 -1.22880 0.00764 0.01169 0.04479 0.05774 -1.17106 D72 0.75966 0.00901 0.01720 0.05921 0.07505 0.83471 D73 3.12547 0.00001 0.00072 -0.02378 -0.02290 3.10257 D74 3.01411 0.00157 0.00193 0.01126 0.01260 3.02671 D75 2.93867 0.00320 0.00158 0.02911 0.03230 2.97097 D76 -1.35605 0.00457 0.00710 0.04354 0.04961 -1.30644 D77 1.00976 -0.00443 -0.00939 -0.03946 -0.04834 0.96142 D78 1.01407 0.00208 0.00763 0.00976 0.01673 1.03080 D79 0.93864 0.00370 0.00729 0.02762 0.03642 0.97506 D80 2.92710 0.00507 0.01281 0.04204 0.05373 2.98083 D81 -0.99028 -0.00393 -0.00368 -0.04095 -0.04422 -1.03449 D82 1.10329 -0.00298 0.01261 -0.02654 -0.01365 1.08965 D83 -1.87593 -0.00110 0.00229 -0.02584 -0.02374 -1.89967 D84 1.48748 -0.00448 0.02105 -0.02343 -0.00162 1.48586 D85 -1.49175 -0.00261 0.01073 -0.02272 -0.01171 -1.50346 D86 -0.80342 -0.00840 -0.01748 -0.06296 -0.07897 -0.88239 D87 2.50054 -0.00653 -0.02780 -0.06226 -0.08906 2.41148 D88 -3.10518 -0.00068 0.00462 0.01433 0.01896 -3.08622 D89 0.19878 0.00120 -0.00570 0.01503 0.00887 0.20765 Item Value Threshold Converged? Maximum Force 0.021225 0.000450 NO RMS Force 0.005343 0.000300 NO Maximum Displacement 0.134299 0.001800 NO RMS Displacement 0.031551 0.001200 NO Predicted change in Energy=-1.518051D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.365962 0.803916 -0.812774 2 6 0 -0.387026 -0.833006 -0.828027 3 6 0 -2.269621 -0.004160 0.345177 4 1 0 -3.311567 0.004736 0.033512 5 1 0 -2.156442 -0.020683 1.431400 6 8 0 -1.641688 1.155258 -0.206004 7 8 0 -1.657613 -1.168772 -0.226501 8 1 0 -0.460719 1.229013 -1.853059 9 1 0 -0.531568 -1.193736 -1.916219 10 6 0 2.012612 0.659065 -0.720689 11 6 0 0.852924 1.307932 -0.009418 12 6 0 0.637294 0.778115 1.423206 13 6 0 0.632435 -0.757690 1.429757 14 6 0 0.863266 -1.314586 0.008196 15 6 0 2.014035 -0.673073 -0.708791 16 1 0 2.711223 1.227464 -1.327691 17 1 0 0.857707 2.400689 0.001047 18 1 0 1.412103 1.185915 2.093467 19 1 0 1.412656 -1.157707 2.098283 20 1 0 0.892206 -2.402054 0.064681 21 1 0 2.717803 -1.249879 -1.302099 22 1 0 -0.313424 -1.158733 1.806994 23 1 0 -0.307009 1.189238 1.787952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.637128 0.000000 3 C 2.370181 2.368029 0.000000 4 H 3.167251 3.161804 1.087596 0.000000 5 H 2.986988 2.982569 1.092229 1.813574 0.000000 6 O 1.455709 2.431930 1.429108 2.041951 2.080600 7 O 2.429728 1.445326 1.434465 2.044576 2.077396 8 H 1.127776 2.303918 3.102432 3.631162 3.901908 9 H 2.288150 1.155500 3.090280 3.600858 3.901644 10 C 2.384759 2.827730 4.462450 5.416996 4.740734 11 C 1.544376 2.605996 3.405527 4.363846 3.591303 12 C 2.450876 2.951778 3.197539 4.257096 2.905702 13 C 2.909357 2.478420 3.188425 4.252758 2.884617 14 C 2.583223 1.579372 3.412587 4.378411 3.580270 15 C 2.802980 2.409334 4.461839 5.419638 4.732749 16 H 3.148587 3.754243 5.396684 6.294596 5.732767 17 H 2.170105 3.562795 3.960039 4.808794 4.122384 18 H 3.428363 3.980959 4.245926 5.286933 3.824751 19 H 3.935188 3.450736 4.238304 5.285153 3.804737 20 H 3.554034 2.212527 3.978157 4.844102 4.102818 21 H 3.737261 3.168357 5.398124 6.301684 5.721994 22 H 3.273826 2.656098 2.701233 3.672569 2.198396 23 H 2.629776 3.307449 2.712498 3.675387 2.238624 6 7 8 9 10 6 O 0.000000 7 O 2.324175 0.000000 8 H 2.028033 3.134903 0.000000 9 H 3.110462 2.030702 2.424607 0.000000 10 C 3.723576 4.129863 2.779293 3.366752 0.000000 11 C 2.506999 3.533269 2.265149 3.436722 1.507254 12 C 2.826716 3.431982 3.484660 4.050456 2.549894 13 C 3.392156 2.855959 3.989844 3.569398 2.921730 14 C 3.524316 2.535976 3.418640 2.379820 2.397408 15 C 4.118240 3.736218 3.324408 2.865147 1.332192 16 H 4.495690 5.103067 3.215157 4.089532 1.086087 17 H 2.800169 4.372605 2.559060 4.304171 2.210874 18 H 3.822845 4.511093 4.368569 5.051552 2.925348 19 H 4.470858 3.851143 4.981875 4.460666 3.406936 20 H 4.375884 2.847341 4.323515 2.722339 3.352993 21 H 5.098163 4.506413 4.068349 3.307372 2.116459 22 H 3.342304 2.437632 4.372529 3.729763 3.886388 23 H 2.399663 3.382656 3.644471 4.410201 3.457601 11 12 13 14 15 11 C 0.000000 12 C 1.542600 0.000000 13 C 2.527180 1.535826 0.000000 14 C 2.622597 2.536279 1.544102 0.000000 15 C 2.400351 2.923487 2.547424 1.499960 0.000000 16 H 2.279823 3.474267 3.983179 3.414902 2.116873 17 H 1.092818 2.168840 3.473805 3.715286 3.359908 18 H 2.179379 1.102670 2.196814 3.301830 3.416257 19 H 3.291669 2.191877 1.102582 2.166773 2.911390 20 H 3.710935 3.467571 2.152870 1.089319 2.201394 21 H 3.419239 3.983537 3.471895 2.271645 1.086282 22 H 3.277828 2.191468 1.094436 2.155125 3.461518 23 H 2.142445 1.092597 2.191206 3.287279 3.884478 16 17 18 19 20 16 H 0.000000 17 H 2.564668 0.000000 18 H 3.659749 2.482187 0.000000 19 H 4.371798 4.167560 2.343627 0.000000 20 H 4.291960 4.803289 4.154491 2.440248 0.000000 21 H 2.477484 4.299395 4.378106 3.643420 2.555073 22 H 4.966757 4.159625 2.925214 1.750486 2.456634 23 H 4.338020 2.453000 1.746052 2.926039 4.159947 21 22 23 21 H 0.000000 22 H 4.343168 0.000000 23 H 4.964594 2.348056 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 0.328130 -0.790940 -0.849177 2 6 0 0.354392 0.845885 -0.831805 3 6 0 2.289424 -0.012031 0.229888 4 1 0 3.314724 -0.017215 -0.132878 5 1 0 2.229918 -0.017707 1.320479 6 8 0 1.630890 -1.158129 -0.313381 7 8 0 1.654269 1.165777 -0.286869 8 1 0 0.370007 -1.194652 -1.901385 9 1 0 0.446503 1.228690 -1.918155 10 6 0 -2.042482 -0.641765 -0.636995 11 6 0 -0.851560 -1.308273 0.002759 12 6 0 -0.563730 -0.808804 1.433598 13 6 0 -0.552949 0.726517 1.471464 14 6 0 -0.851450 1.313336 0.074756 15 6 0 -2.038455 0.689840 -0.597665 16 1 0 -2.772198 -1.195631 -1.220374 17 1 0 -0.859811 -2.400996 -0.009014 18 1 0 -1.306086 -1.228355 2.132715 19 1 0 -1.297848 1.114658 2.185719 20 1 0 -0.873605 2.399475 0.154937 21 1 0 -2.768469 1.280659 -1.143579 22 1 0 0.411791 1.117170 1.809779 23 1 0 0.395877 -1.229877 1.742823 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9698900 1.1977409 1.0925824 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 675.5399778957 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= 7.91D-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\mde14\Comp Labs Dec 16\Exercise 2 - thursday\Reactants\exo_b3lyp_optmin.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 0.005487 0.002379 -0.001245 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=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.567006706 A.U. after 12 cycles NFock= 12 Conv=0.42D-08 -V/T= 2.0097 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 -0.031807070 -0.015706898 -0.014459751 2 6 -0.023180073 0.020871095 -0.018862749 3 6 0.017236715 -0.000864088 -0.019476956 4 1 -0.006222531 -0.000059002 0.003589525 5 1 -0.002545834 0.000518233 0.004624099 6 8 0.005703947 -0.010864217 0.001108006 7 8 0.004539989 0.010196020 0.003851858 8 1 0.011734509 -0.008010959 0.018038843 9 1 0.020264400 0.004881847 0.032214225 10 6 0.004516042 0.007875017 0.001164636 11 6 -0.012220013 -0.001067576 -0.006933228 12 6 0.010646161 0.008440302 0.009312442 13 6 0.010442487 -0.006798187 0.008883332 14 6 -0.023682251 -0.000011739 -0.013951552 15 6 0.006351620 -0.006345228 -0.000141376 16 1 0.001682441 0.002757889 0.003309933 17 1 0.004012178 0.000628208 -0.002579838 18 1 -0.000788379 -0.003252279 -0.003842801 19 1 -0.001515180 0.002805464 -0.003153791 20 1 0.002843066 -0.003006333 -0.004507611 21 1 0.001479095 -0.002577779 0.003146026 22 1 0.000890301 -0.000267748 -0.001165286 23 1 -0.000381618 -0.000142041 -0.000167987 ------------------------------------------------------------------- Cartesian Forces: Max 0.032214225 RMS 0.010506699 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019089137 RMS 0.004038832 Search for a local minimum. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 DE= -1.81D-02 DEPred=-1.52D-02 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 5.55D-01 DXNew= 4.3753D+00 1.6637D+00 Trust test= 1.19D+00 RLast= 5.55D-01 DXMaxT set to 2.60D+00 ITU= 1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00637 0.00715 0.01499 0.01735 0.01962 Eigenvalues --- 0.02155 0.02237 0.02603 0.02781 0.03060 Eigenvalues --- 0.03558 0.03972 0.04299 0.04535 0.04671 Eigenvalues --- 0.04799 0.04962 0.05799 0.05948 0.06441 Eigenvalues --- 0.06780 0.07155 0.07519 0.07570 0.07674 Eigenvalues --- 0.07989 0.08104 0.09146 0.09440 0.09818 Eigenvalues --- 0.11053 0.11114 0.11573 0.11701 0.12381 Eigenvalues --- 0.15203 0.15879 0.16215 0.18845 0.20974 Eigenvalues --- 0.25040 0.26193 0.28022 0.28445 0.29194 Eigenvalues --- 0.30682 0.31618 0.32464 0.32513 0.32746 Eigenvalues --- 0.33036 0.33958 0.34486 0.34773 0.35347 Eigenvalues --- 0.35365 0.36468 0.36900 0.40991 0.41488 Eigenvalues --- 0.43462 0.45244 0.47820 RFO step: Lambda=-2.64286948D-02 EMin= 6.36569272D-03 Quartic linear search produced a step of 0.54876. Iteration 1 RMS(Cart)= 0.07724635 RMS(Int)= 0.00553116 Iteration 2 RMS(Cart)= 0.00512969 RMS(Int)= 0.00242143 Iteration 3 RMS(Cart)= 0.00002364 RMS(Int)= 0.00242121 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00242121 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.09372 -0.01747 0.01963 -0.10034 -0.08054 3.01318 R2 2.75089 -0.01093 0.00587 -0.02336 -0.01734 2.73355 R3 2.13119 -0.01504 -0.02002 -0.09471 -0.11175 2.01944 R4 2.91845 0.01316 -0.09087 0.27660 0.18609 3.10454 R5 2.73127 -0.00859 0.00590 -0.01395 -0.00756 2.72371 R6 2.18358 -0.01909 -0.01608 -0.11802 -0.12998 2.05360 R7 2.98458 0.00984 -0.09546 0.21986 0.12421 3.10879 R8 2.05526 0.00493 0.00113 0.01287 0.01400 2.06926 R9 2.06401 0.00433 -0.00327 0.00083 -0.00244 2.06157 R10 2.70062 -0.01146 -0.01294 -0.03914 -0.05343 2.64719 R11 2.71075 -0.01209 -0.01244 -0.04480 -0.05805 2.65270 R12 4.28051 -0.00581 -0.11408 -0.01446 -0.13020 4.15031 R13 4.49721 -0.01277 -0.11615 -0.10412 -0.22177 4.27544 R14 5.14448 -0.00507 -0.07588 -0.11899 -0.19461 4.94987 R15 2.84830 0.00011 0.02592 0.01428 0.03988 2.88818 R16 2.51748 0.00426 0.01572 0.02307 0.03822 2.55570 R17 2.05241 0.00068 0.00265 0.00468 0.00733 2.05974 R18 2.91509 0.00311 0.01031 0.01478 0.02594 2.94104 R19 2.06513 0.00062 0.00037 0.00223 0.00260 2.06773 R20 2.90229 0.00316 0.00912 0.03165 0.04246 2.94476 R21 2.08374 -0.00409 -0.00989 -0.02767 -0.03756 2.04618 R22 2.06471 0.00022 -0.00130 -0.00152 -0.00281 2.06190 R23 2.91793 0.00218 0.00887 0.01505 0.02423 2.94216 R24 2.08358 -0.00400 -0.01017 -0.02719 -0.03736 2.04621 R25 2.06819 -0.00107 -0.00267 -0.00542 -0.00809 2.06010 R26 2.83451 0.00238 0.02706 0.02473 0.05164 2.88615 R27 2.05852 0.00454 0.01016 0.02497 0.03267 2.09119 R28 2.05278 0.00061 0.00233 0.00412 0.00645 2.05922 A1 1.80692 0.00118 -0.00356 0.01302 0.00901 1.81593 A2 1.94680 0.00088 -0.00089 0.07685 0.07156 2.01837 A3 1.91911 -0.00055 -0.00396 -0.03276 -0.03752 1.88160 A4 1.79248 0.00282 0.01443 0.08876 0.09781 1.89029 A5 1.97803 0.00082 0.00909 0.02120 0.03093 2.00896 A6 1.81287 -0.00026 -0.00314 0.01370 0.00912 1.82199 A7 1.89920 -0.00016 -0.00967 0.07050 0.05857 1.95777 A8 1.86477 0.00283 0.01020 0.01397 0.02037 1.88515 A9 1.78181 0.00333 0.01609 0.09684 0.10765 1.88946 A10 1.98749 -0.00046 -0.00070 -0.00352 -0.00126 1.98623 A11 1.96534 -0.00408 -0.00925 -0.05152 -0.06081 1.90453 A12 1.87946 0.00207 0.00019 0.02306 0.02273 1.90219 A13 1.87672 0.00197 -0.00069 0.02185 0.02079 1.89751 A14 1.92869 -0.00022 -0.00359 -0.00858 -0.01279 1.91590 A15 1.91755 0.00076 -0.00097 -0.00042 -0.00206 1.91549 A16 1.89389 -0.00033 0.01567 0.01903 0.03402 1.92791 A17 1.92838 -0.00026 -0.00505 -0.01491 -0.01889 1.90949 A18 1.93084 -0.00010 -0.00548 -0.01799 -0.02208 1.90876 A19 0.91206 0.00684 0.00609 0.13939 0.14997 1.06203 A20 2.01206 -0.00155 -0.01146 -0.00658 -0.02070 1.99136 A21 2.13335 -0.00141 -0.00252 -0.01655 -0.01777 2.11558 A22 2.12660 0.00274 0.01448 0.02370 0.03957 2.16617 A23 1.79392 0.00258 0.01392 0.02945 0.04455 1.83847 A24 1.83453 0.00365 0.03701 0.05346 0.09393 1.92846 A25 1.91216 -0.00013 -0.00191 -0.03632 -0.04132 1.87085 A26 1.61793 0.00182 0.00070 0.00772 0.01393 1.63187 A27 2.29543 0.00208 0.05001 0.06979 0.11582 2.41125 A28 1.61598 0.00124 -0.00810 -0.04388 -0.05393 1.56206 A29 1.98008 -0.00223 -0.02131 -0.04142 -0.06747 1.91261 A30 2.01709 -0.00339 -0.01935 -0.03154 -0.05082 1.96627 A31 1.91257 0.00045 0.00119 0.03321 0.03141 1.94397 A32 1.92608 -0.00164 -0.00831 -0.00931 -0.02069 1.90540 A33 1.91694 0.00018 0.00467 -0.00273 0.00344 1.92038 A34 1.87718 0.00064 -0.01137 -0.00302 -0.01431 1.86286 A35 1.94922 0.00203 0.01196 0.00865 0.02064 1.96986 A36 1.95208 -0.00167 -0.00168 -0.00713 -0.00791 1.94418 A37 1.83922 0.00052 0.00502 0.01408 0.01867 1.85789 A38 1.93505 -0.00155 -0.00499 -0.00405 -0.01269 1.92237 A39 1.94244 0.00212 0.01272 0.00789 0.02117 1.96361 A40 1.95049 -0.00119 0.00042 -0.00139 -0.00017 1.95032 A41 1.89819 0.00018 0.00191 -0.00175 0.00111 1.89930 A42 1.89059 0.00026 -0.01284 -0.01060 -0.02225 1.86834 A43 1.84380 0.00028 0.00296 0.01003 0.01226 1.85607 A44 1.83292 0.00356 0.03384 0.04995 0.08716 1.92008 A45 1.79656 0.00141 0.00804 0.02120 0.03262 1.82918 A46 1.93145 0.00160 0.01797 0.00095 0.01564 1.94710 A47 2.26339 0.00227 0.04694 0.08177 0.12407 2.38746 A48 1.61222 0.00122 -0.00577 -0.00015 -0.00172 1.61050 A49 1.98287 -0.00231 -0.02076 -0.04559 -0.06973 1.91314 A50 1.89260 -0.00057 -0.00940 0.01449 -0.00233 1.89027 A51 2.01680 -0.00279 -0.01859 -0.03171 -0.05314 1.96366 A52 2.01653 -0.00197 -0.01185 -0.00669 -0.02104 1.99549 A53 2.12561 0.00291 0.01499 0.02395 0.04027 2.16588 A54 2.13061 -0.00115 -0.00254 -0.01654 -0.01791 2.11270 D1 -0.00499 -0.00003 0.00014 -0.00004 0.00050 -0.00450 D2 1.88316 0.00353 0.01321 0.14066 0.15423 2.03738 D3 -2.11136 -0.00069 -0.00226 -0.00936 -0.01261 -2.12397 D4 -1.92072 -0.00421 -0.01425 -0.13891 -0.15435 -2.07507 D5 -0.03256 -0.00065 -0.00118 0.00179 -0.00063 -0.03319 D6 2.25610 -0.00487 -0.01665 -0.14823 -0.16746 2.08864 D7 2.11355 0.00134 0.00680 0.01587 0.02285 2.13640 D8 -2.28148 0.00490 0.01987 0.15656 0.17657 -2.10490 D9 0.00719 0.00067 0.00441 0.00655 0.00974 0.01692 D10 0.18552 -0.00036 0.00142 -0.02369 -0.02332 0.16220 D11 2.21347 0.00210 0.00460 0.09875 0.10507 2.31854 D12 -1.89291 -0.00086 0.00370 -0.00331 0.00029 -1.89262 D13 0.99325 0.00025 0.00344 -0.00382 0.00345 0.99670 D14 -1.08271 0.00013 0.00748 0.00766 0.01530 -1.06741 D15 -3.13641 -0.00232 -0.01220 -0.04235 -0.05221 3.09456 D16 3.00596 0.00186 0.00199 0.00398 0.00823 3.01419 D17 0.93000 0.00173 0.00602 0.01547 0.02007 0.95008 D18 -1.12369 -0.00071 -0.01365 -0.03454 -0.04744 -1.17113 D19 -0.17663 0.00036 -0.00159 0.02346 0.02228 -0.15435 D20 -2.15093 -0.00058 0.00411 -0.09246 -0.09197 -2.24290 D21 1.84496 0.00337 0.00836 0.04685 0.05183 1.89679 D22 2.56555 -0.00112 0.00257 -0.08029 -0.07548 2.49007 D23 -1.80844 -0.00001 0.00295 0.00169 0.01635 -1.79209 D24 1.07182 -0.00104 -0.01512 -0.02181 -0.03605 1.03577 D25 -1.00774 -0.00055 -0.00863 -0.00084 -0.01182 -1.01956 D26 3.11069 0.00107 -0.00065 0.02358 0.02330 3.13399 D27 -0.91913 -0.00224 -0.01723 -0.04526 -0.05938 -0.97851 D28 -2.99868 -0.00174 -0.01074 -0.02428 -0.03515 -3.03383 D29 1.11974 -0.00013 -0.00276 0.00013 -0.00003 1.11972 D30 -2.33224 -0.00251 -0.01334 -0.01081 -0.02425 -2.35648 D31 1.79779 0.00132 0.00035 0.04323 0.04393 1.84172 D32 -0.30570 0.00074 -0.00610 0.03695 0.03283 -0.27287 D33 2.33098 0.00257 0.01391 0.01083 0.02508 2.35605 D34 -1.80771 -0.00071 0.00148 -0.03871 -0.03752 -1.84523 D35 0.30267 -0.00073 0.00612 -0.03764 -0.03307 0.26961 D36 2.22719 0.00020 -0.00579 0.00961 0.00417 2.23137 D37 -1.08033 0.00145 0.00307 -0.00341 -0.00288 -1.08321 D38 -1.51865 0.00364 -0.00446 -0.00968 -0.01149 -1.53014 D39 0.89088 0.00623 0.04579 0.05813 0.10064 0.99152 D40 3.12097 0.00166 0.00597 0.03796 0.04524 -3.11697 D41 1.90389 0.00023 0.00781 0.00284 0.00843 1.91232 D42 1.46557 0.00243 0.00027 -0.00343 -0.00018 1.46539 D43 -2.40808 0.00501 0.05052 0.06438 0.11195 -2.29614 D44 -0.17800 0.00044 0.01070 0.04421 0.05655 -0.12145 D45 0.00072 -0.00004 0.00016 0.00321 0.00343 0.00415 D46 2.99051 -0.00169 0.00396 0.00678 0.01138 3.00190 D47 -2.98417 0.00158 -0.00285 0.00096 -0.00235 -2.98652 D48 0.00562 -0.00007 0.00096 0.00453 0.00560 0.01122 D49 1.09162 -0.00213 -0.01863 -0.01106 -0.03039 1.06123 D50 -3.03513 -0.00056 -0.00591 -0.00830 -0.01607 -3.05121 D51 -1.04210 0.00050 -0.00366 0.00528 -0.00008 -1.04219 D52 1.18557 -0.00404 -0.02513 -0.02977 -0.05466 1.13091 D53 -2.94118 -0.00246 -0.01242 -0.02702 -0.04035 -2.98153 D54 -0.94815 -0.00141 -0.01017 -0.01343 -0.02436 -0.97251 D55 -0.85492 -0.00625 -0.04732 -0.05743 -0.10208 -0.95700 D56 1.30151 -0.00467 -0.03461 -0.05468 -0.08777 1.21374 D57 -2.98864 -0.00362 -0.03236 -0.04110 -0.07178 -3.06042 D58 -3.13815 -0.00009 -0.00123 -0.00819 -0.00644 3.13860 D59 -0.98171 0.00149 0.01148 -0.00544 0.00788 -0.97384 D60 1.01132 0.00255 0.01373 0.00815 0.02386 1.03518 D61 0.01344 0.00011 0.00371 0.00254 0.00673 0.02016 D62 2.12871 0.00071 0.01136 0.00292 0.01375 2.14246 D63 -2.09766 0.00168 0.02348 0.01983 0.04352 -2.05414 D64 -2.12417 -0.00037 -0.00473 0.00662 0.00292 -2.12125 D65 -0.00889 0.00023 0.00292 0.00700 0.00994 0.00105 D66 2.04792 0.00120 0.01504 0.02391 0.03971 2.08763 D67 2.10245 -0.00128 -0.01772 -0.01220 -0.02944 2.07301 D68 -2.06545 -0.00067 -0.01006 -0.01183 -0.02242 -2.08788 D69 -0.00864 0.00029 0.00205 0.00508 0.00735 -0.00129 D70 -1.11532 0.00300 0.02087 0.01794 0.03610 -1.07923 D71 -1.17106 0.00436 0.03168 0.03106 0.06698 -1.10408 D72 0.83471 0.00566 0.04118 0.05080 0.08864 0.92335 D73 3.10257 -0.00045 -0.01257 -0.01632 -0.03087 3.07170 D74 3.02671 0.00123 0.00692 0.01186 0.01714 3.04385 D75 2.97097 0.00260 0.01773 0.02499 0.04802 3.01900 D76 -1.30644 0.00390 0.02722 0.04473 0.06968 -1.23676 D77 0.96142 -0.00221 -0.02653 -0.02240 -0.04983 0.91159 D78 1.03080 0.00068 0.00918 0.00651 0.01377 1.04456 D79 0.97506 0.00205 0.01999 0.01964 0.04465 1.01971 D80 2.98083 0.00334 0.02949 0.03938 0.06631 3.04714 D81 -1.03449 -0.00277 -0.02426 -0.02775 -0.05321 -1.08770 D82 1.08965 -0.00217 -0.00749 -0.00715 -0.01067 1.07898 D83 -1.89967 -0.00091 -0.01303 -0.01460 -0.02393 -1.92360 D84 1.48586 -0.00378 -0.00089 0.01706 0.01228 1.49814 D85 -1.50346 -0.00252 -0.00642 0.00961 -0.00099 -1.50444 D86 -0.88239 -0.00616 -0.04334 -0.05813 -0.09868 -0.98107 D87 2.41148 -0.00489 -0.04887 -0.06558 -0.11195 2.29953 D88 -3.08622 -0.00074 0.01040 -0.00878 0.00080 -3.08542 D89 0.20765 0.00052 0.00487 -0.01623 -0.01247 0.19518 Item Value Threshold Converged? Maximum Force 0.019089 0.000450 NO RMS Force 0.004039 0.000300 NO Maximum Displacement 0.300132 0.001800 NO RMS Displacement 0.078708 0.001200 NO Predicted change in Energy=-2.324277D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.489580 0.797687 -0.846238 2 6 0 -0.485191 -0.796802 -0.852603 3 6 0 -2.373759 -0.012799 0.246615 4 1 0 -3.427893 -0.021572 -0.049636 5 1 0 -2.308568 -0.015215 1.335600 6 8 0 -1.767012 1.142889 -0.261892 7 8 0 -1.751502 -1.160881 -0.268375 8 1 0 -0.422156 1.264188 -1.805310 9 1 0 -0.445652 -1.202786 -1.859860 10 6 0 2.025286 0.667955 -0.699130 11 6 0 0.823950 1.300338 0.002842 12 6 0 0.750656 0.791337 1.471755 13 6 0 0.729059 -0.766811 1.472938 14 6 0 0.816887 -1.305348 0.014764 15 6 0 2.021538 -0.684423 -0.689417 16 1 0 2.727598 1.273184 -1.272269 17 1 0 0.837962 2.393591 -0.040285 18 1 0 1.570926 1.201173 2.047634 19 1 0 1.539291 -1.192128 2.051819 20 1 0 0.872545 -2.409827 0.054937 21 1 0 2.726763 -1.301248 -1.245851 22 1 0 -0.193323 -1.157622 1.902961 23 1 0 -0.164200 1.202382 1.901402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.594508 0.000000 3 C 2.324079 2.321557 0.000000 4 H 3.152688 3.147258 1.095007 0.000000 5 H 2.954648 2.953610 1.090938 1.780957 0.000000 6 O 1.446533 2.398835 1.400834 2.039497 2.046086 7 O 2.400492 1.441325 1.403748 2.038666 2.048319 8 H 1.068639 2.271411 3.106420 3.710799 3.880817 9 H 2.243045 1.086716 3.093687 3.683197 3.884810 10 C 2.522504 2.910595 4.550765 5.534840 4.836232 11 C 1.642850 2.616034 3.465415 4.452906 3.649602 12 C 2.628939 3.074434 3.451025 4.520589 3.166688 13 C 3.051444 2.623631 3.420509 4.489305 3.132241 14 C 2.621248 1.645100 3.450313 4.435131 3.630086 15 C 2.920095 2.514547 4.543772 5.526752 4.826836 16 H 3.279914 3.844863 5.475820 6.407908 5.815833 17 H 2.226845 3.548127 4.023454 4.902104 4.194765 18 H 3.575329 4.078099 4.503103 5.557143 4.127597 19 H 4.058869 3.562370 4.467835 5.518989 4.087067 20 H 3.599395 2.295414 4.039922 4.920210 4.182553 21 H 3.861358 3.275021 5.468353 6.399085 5.802787 22 H 3.386606 2.794371 2.967896 3.945338 2.470072 23 H 2.796279 3.418233 3.016146 3.994534 2.530017 6 7 8 9 10 6 O 0.000000 7 O 2.303832 0.000000 8 H 2.050729 3.163905 0.000000 9 H 3.130764 2.059083 2.467689 0.000000 10 C 3.846852 4.218331 2.751201 3.309456 0.000000 11 C 2.609207 3.572689 2.196248 3.368557 1.528359 12 C 3.076975 3.619392 3.512583 4.062922 2.520446 13 C 3.589842 3.056246 4.024571 3.560556 2.908030 14 C 3.570286 2.587984 3.383847 2.262463 2.421528 15 C 4.227879 3.826240 3.318727 2.779507 1.352419 16 H 4.608618 5.195653 3.194552 4.067579 1.089969 17 H 2.898147 4.403592 2.445151 4.229946 2.195822 18 H 4.059451 4.688466 4.338378 5.011398 2.834691 19 H 4.662318 4.026611 4.975763 4.386496 3.356162 20 H 4.437278 2.924041 4.316846 2.619358 3.371969 21 H 5.209223 4.585850 4.100019 3.232788 2.160726 22 H 3.529227 2.672570 4.434953 3.771542 3.876317 23 H 2.693026 3.579451 3.716191 4.473381 3.441254 11 12 13 14 15 11 C 0.000000 12 C 1.556329 0.000000 13 C 2.538364 1.558298 0.000000 14 C 2.605723 2.554074 1.556922 0.000000 15 C 2.419239 2.909239 2.520529 1.527285 0.000000 16 H 2.291401 3.416159 3.961300 3.457759 2.161126 17 H 1.094193 2.204792 3.505688 3.699409 3.361011 18 H 2.179215 1.082794 2.216298 3.314178 3.354097 19 H 3.304907 2.211912 1.082809 2.164320 2.829258 20 H 3.710849 3.502811 2.175044 1.106610 2.202559 21 H 3.456615 3.958446 3.415883 2.288404 1.089695 22 H 3.269077 2.208048 1.090156 2.146540 3.442375 23 H 2.142561 1.091108 2.204362 3.287954 3.879411 16 17 18 19 20 16 H 0.000000 17 H 2.518694 0.000000 18 H 3.516366 2.513664 0.000000 19 H 4.305741 4.210243 2.393514 0.000000 20 H 4.332121 4.804487 4.183049 2.432053 0.000000 21 H 2.574568 4.321203 4.294777 3.506655 2.521730 22 H 4.952038 4.177424 2.949138 1.739339 2.473719 23 H 4.294147 2.488666 1.741278 2.942480 4.187162 21 22 23 21 H 0.000000 22 H 4.296807 0.000000 23 H 4.952882 2.360184 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 0.482572 -0.798833 -0.831724 2 6 0 0.483575 0.795674 -0.833514 3 6 0 2.343966 0.002202 0.306212 4 1 0 3.404612 0.008282 0.034120 5 1 0 2.253940 0.001727 1.393428 6 8 0 1.745188 -1.149987 -0.219394 7 8 0 1.737409 1.153831 -0.219476 8 1 0 0.435526 -1.262365 -1.793449 9 1 0 0.468377 1.204662 -1.840217 10 6 0 -2.034558 -0.661082 -0.741664 11 6 0 -0.851647 -1.299495 -0.014317 12 6 0 -0.810233 -0.794938 1.457372 13 6 0 -0.783541 0.763119 1.463614 14 6 0 -0.836285 1.306108 0.005401 15 6 0 -2.026582 0.691243 -0.727904 16 1 0 -2.725589 -1.262312 -1.332452 17 1 0 -0.868268 -2.392567 -0.060957 18 1 0 -1.644779 -1.203662 2.013178 19 1 0 -1.605375 1.189498 2.025100 20 1 0 -0.889211 2.410649 0.047530 21 1 0 -2.716887 1.312018 -1.298476 22 1 0 0.130063 1.149602 1.915718 23 1 0 0.093219 -1.210277 1.906577 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9529683 1.1233791 1.0387344 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 666.1234699892 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\mde14\Comp Labs Dec 16\Exercise 2 - thursday\Reactants\exo_b3lyp_optmin.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999356 0.008988 0.034729 -0.000179 Ang= 4.11 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=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.572681852 A.U. after 12 cycles NFock= 12 Conv=0.50D-08 -V/T= 2.0100 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 0.015217279 -0.017815425 0.040730954 2 6 0.012695302 0.011390049 0.025357414 3 6 -0.006501593 -0.000941118 0.004471167 4 1 -0.002349932 0.000348586 -0.000606626 5 1 0.000074325 -0.000152644 0.008043916 6 8 0.019562634 0.002574128 -0.011671338 7 8 0.016400834 -0.000633907 -0.010822832 8 1 -0.002397120 0.003130359 -0.016271438 9 1 0.001027919 -0.003557147 -0.002225283 10 6 -0.012218546 -0.009061507 -0.001394804 11 6 -0.012042336 -0.007508508 -0.013356560 12 6 -0.011848005 -0.003809530 -0.012949077 13 6 -0.007973998 0.005355189 -0.011473545 14 6 -0.008897591 0.004231228 -0.013459213 15 6 -0.009944583 0.008741868 -0.000878914 16 1 0.001378188 -0.001493987 0.004122747 17 1 0.001329716 -0.000120990 0.001495224 18 1 0.007771416 0.000815826 0.002581672 19 1 0.007444302 -0.000917288 0.003508048 20 1 -0.003690728 0.007800722 -0.005325229 21 1 0.001336511 0.001537876 0.003571318 22 1 -0.003499353 0.000799660 0.003109212 23 1 -0.002874642 -0.000713440 0.003443187 ------------------------------------------------------------------- Cartesian Forces: Max 0.040730954 RMS 0.009649713 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027083936 RMS 0.004809652 Search for a local minimum. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 11 DE= -5.68D-03 DEPred=-2.32D-02 R= 2.44D-01 Trust test= 2.44D-01 RLast= 7.91D-01 DXMaxT set to 2.60D+00 ITU= 0 1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00653 0.00973 0.01533 0.01672 0.01907 Eigenvalues --- 0.02141 0.02155 0.02824 0.02997 0.03364 Eigenvalues --- 0.03499 0.03740 0.04314 0.04547 0.04681 Eigenvalues --- 0.05045 0.05359 0.05617 0.05931 0.06763 Eigenvalues --- 0.06864 0.07308 0.07468 0.07547 0.07598 Eigenvalues --- 0.07978 0.08557 0.09086 0.09539 0.10132 Eigenvalues --- 0.10990 0.11328 0.12029 0.12479 0.13037 Eigenvalues --- 0.15225 0.15915 0.16229 0.18579 0.21274 Eigenvalues --- 0.24440 0.25873 0.28477 0.29586 0.30685 Eigenvalues --- 0.31233 0.31596 0.32477 0.32513 0.32745 Eigenvalues --- 0.33038 0.33958 0.34630 0.34766 0.35348 Eigenvalues --- 0.35370 0.36442 0.36561 0.41024 0.42181 Eigenvalues --- 0.43238 0.45471 0.47980 RFO step: Lambda=-1.08969695D-02 EMin= 6.53268094D-03 Quartic linear search produced a step of -0.39343. Iteration 1 RMS(Cart)= 0.04155089 RMS(Int)= 0.00125002 Iteration 2 RMS(Cart)= 0.00093941 RMS(Int)= 0.00079086 Iteration 3 RMS(Cart)= 0.00000100 RMS(Int)= 0.00079086 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00079086 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.01318 -0.01550 0.03169 -0.05073 -0.01797 2.99521 R2 2.73355 -0.01545 0.00682 -0.04312 -0.03636 2.69719 R3 2.01944 0.01800 0.04397 -0.01513 0.02832 2.04775 R4 3.10454 -0.02708 -0.07321 -0.11044 -0.18349 2.92105 R5 2.72371 -0.01299 0.00297 -0.03448 -0.03163 2.69208 R6 2.05360 0.01017 0.05114 -0.04606 0.00401 2.05761 R7 3.10879 -0.02296 -0.04887 -0.15854 -0.20666 2.90213 R8 2.06926 0.00242 -0.00551 0.01744 0.01193 2.08119 R9 2.06157 0.00804 0.00096 0.02671 0.02767 2.08925 R10 2.64719 0.00600 0.02102 -0.01453 0.00688 2.65408 R11 2.65270 0.00549 0.02284 -0.01588 0.00720 2.65990 R12 4.15031 -0.00328 0.05123 -0.09567 -0.04406 4.10625 R13 4.27544 -0.00571 0.08725 -0.19573 -0.10835 4.16709 R14 4.94987 -0.00656 0.07656 -0.15911 -0.08266 4.86721 R15 2.88818 -0.01017 -0.01569 0.00209 -0.01366 2.87452 R16 2.55570 -0.01312 -0.01504 -0.01163 -0.02689 2.52881 R17 2.05974 -0.00211 -0.00289 -0.00240 -0.00529 2.05445 R18 2.94104 -0.00773 -0.01021 -0.00235 -0.01291 2.92812 R19 2.06773 -0.00016 -0.00102 0.00234 0.00131 2.06904 R20 2.94476 -0.00779 -0.01671 0.00411 -0.01383 2.93093 R21 2.04618 0.00757 0.01478 0.00185 0.01663 2.06282 R22 2.06190 0.00350 0.00111 0.00662 0.00772 2.06962 R23 2.94216 -0.00500 -0.00953 0.00476 -0.00523 2.93692 R24 2.04621 0.00781 0.01470 0.00279 0.01749 2.06370 R25 2.06010 0.00390 0.00318 0.00407 0.00725 2.06734 R26 2.88615 -0.00985 -0.02032 0.00749 -0.01295 2.87320 R27 2.09119 -0.00457 -0.01285 -0.00103 -0.01305 2.07813 R28 2.05922 -0.00183 -0.00254 -0.00200 -0.00454 2.05469 A1 1.81593 0.00372 -0.00354 0.01125 0.00765 1.82357 A2 2.01837 -0.00679 -0.02815 -0.03639 -0.06364 1.95472 A3 1.88160 0.00404 0.01476 0.00630 0.02189 1.90348 A4 1.89029 -0.00086 -0.03848 0.00531 -0.03248 1.85781 A5 2.00896 -0.00654 -0.01217 0.00320 -0.00969 1.99927 A6 1.82199 0.00328 -0.00359 -0.00083 -0.00431 1.81768 A7 1.95777 -0.00421 -0.02304 -0.02446 -0.04729 1.91048 A8 1.88515 0.00045 -0.00801 0.02118 0.01462 1.89976 A9 1.88946 -0.00068 -0.04235 0.01531 -0.02620 1.86326 A10 1.98623 -0.00448 0.00050 0.00322 0.00292 1.98914 A11 1.90453 -0.00036 0.02392 -0.02761 -0.00372 1.90081 A12 1.90219 0.00111 -0.00894 0.01242 0.00367 1.90586 A13 1.89751 0.00166 -0.00818 0.01520 0.00719 1.90470 A14 1.91590 0.00332 0.00503 0.00391 0.00917 1.92508 A15 1.91549 0.00320 0.00081 0.00728 0.00830 1.92379 A16 1.92791 -0.00888 -0.01338 -0.01137 -0.02451 1.90340 A17 1.90949 0.00082 0.00743 -0.00430 0.00277 1.91227 A18 1.90876 0.00020 0.00869 0.00088 0.00920 1.91797 A19 1.06203 -0.00698 -0.05900 0.01157 -0.04906 1.01297 A20 1.99136 0.00129 0.00815 -0.00760 0.00097 1.99234 A21 2.11558 0.00039 0.00699 -0.00070 0.00594 2.12152 A22 2.16617 -0.00156 -0.01557 0.01235 -0.00366 2.16251 A23 1.83847 -0.00038 -0.01753 0.02678 0.00810 1.84657 A24 1.92846 -0.00422 -0.03695 0.01378 -0.02397 1.90448 A25 1.87085 0.00307 0.01625 0.02880 0.04637 1.91722 A26 1.63187 -0.00252 -0.00548 0.01110 0.00383 1.63569 A27 2.41125 0.00002 -0.04557 0.02321 -0.02183 2.38942 A28 1.56206 0.00062 0.02122 0.02782 0.05013 1.61218 A29 1.91261 0.00246 0.02654 -0.03298 -0.00460 1.90800 A30 1.96627 -0.00038 0.01999 -0.03139 -0.01214 1.95413 A31 1.94397 -0.00070 -0.01236 -0.00114 -0.01283 1.93114 A32 1.90540 -0.00103 0.00814 -0.01331 -0.00452 1.90088 A33 1.92038 -0.00054 -0.00135 -0.00826 -0.01016 1.91022 A34 1.86286 0.00279 0.00563 0.02479 0.03041 1.89328 A35 1.96986 -0.00102 -0.00812 -0.00674 -0.01477 1.95509 A36 1.94418 -0.00034 0.00311 -0.00903 -0.00648 1.93770 A37 1.85789 0.00038 -0.00734 0.01488 0.00763 1.86552 A38 1.92237 -0.00098 0.00499 -0.00733 -0.00168 1.92068 A39 1.96361 -0.00093 -0.00833 -0.00778 -0.01600 1.94761 A40 1.95032 -0.00076 0.00007 -0.00876 -0.00914 1.94119 A41 1.89930 0.00016 -0.00044 -0.00229 -0.00308 1.89622 A42 1.86834 0.00234 0.00875 0.01636 0.02495 1.89329 A43 1.85607 0.00040 -0.00482 0.01164 0.00682 1.86289 A44 1.92008 -0.00442 -0.03429 0.01616 -0.01914 1.90094 A45 1.82918 0.00040 -0.01283 0.03290 0.01850 1.84767 A46 1.94710 0.00203 -0.00615 0.01800 0.01316 1.96026 A47 2.38746 -0.00223 -0.04881 0.03133 -0.01585 2.37160 A48 1.61050 -0.00051 0.00068 0.01923 0.01802 1.62852 A49 1.91314 0.00186 0.02744 -0.03901 -0.01002 1.90312 A50 1.89027 0.00069 0.00092 -0.00117 0.00168 1.89195 A51 1.96366 -0.00070 0.02091 -0.02660 -0.00511 1.95855 A52 1.99549 0.00011 0.00828 -0.00939 -0.00076 1.99473 A53 2.16588 -0.00112 -0.01584 0.01282 -0.00344 2.16243 A54 2.11270 0.00111 0.00704 0.00067 0.00739 2.12009 D1 -0.00450 -0.00019 -0.00020 -0.00303 -0.00338 -0.00787 D2 2.03738 -0.00116 -0.06068 0.00254 -0.05813 1.97925 D3 -2.12397 0.00304 0.00496 -0.01691 -0.01180 -2.13577 D4 -2.07507 0.00205 0.06073 0.00263 0.06331 -2.01177 D5 -0.03319 0.00108 0.00025 0.00820 0.00855 -0.02464 D6 2.08864 0.00528 0.06588 -0.01126 0.05489 2.14352 D7 2.13640 -0.00376 -0.00899 0.00995 0.00085 2.13725 D8 -2.10490 -0.00473 -0.06947 0.01553 -0.05390 -2.15881 D9 0.01692 -0.00053 -0.00383 -0.00393 -0.00757 0.00935 D10 0.16220 0.00241 0.00917 0.01143 0.02111 0.18331 D11 2.31854 -0.00392 -0.04134 -0.02222 -0.06423 2.25430 D12 -1.89262 -0.00153 -0.00011 -0.00541 -0.00560 -1.89822 D13 0.99670 -0.00188 -0.00136 -0.01101 -0.01372 0.98298 D14 -1.06741 -0.00241 -0.00602 0.00567 -0.00067 -1.06808 D15 3.09456 -0.00099 0.02054 -0.01920 0.00068 3.09525 D16 3.01419 0.00168 -0.00324 0.00912 0.00493 3.01912 D17 0.95008 0.00115 -0.00790 0.02580 0.01798 0.96806 D18 -1.17113 0.00257 0.01866 0.00093 0.01933 -1.15180 D19 -0.15435 -0.00211 -0.00876 -0.00677 -0.01586 -0.17021 D20 -2.24290 0.00137 0.03618 0.01462 0.05215 -2.19074 D21 1.89679 -0.00183 -0.02039 0.02001 0.00065 1.89744 D22 2.49007 0.00230 0.02969 0.01007 0.03863 2.52870 D23 -1.79209 0.00355 -0.00643 0.00478 -0.00494 -1.79703 D24 1.03577 0.00238 0.01418 -0.00350 0.01043 1.04619 D25 -1.01956 0.00215 0.00465 0.01617 0.02157 -0.99799 D26 3.13399 0.00161 -0.00917 0.01758 0.00815 -3.14104 D27 -0.97851 0.00060 0.02336 -0.01792 0.00456 -0.97394 D28 -3.03383 0.00037 0.01383 0.00175 0.01571 -3.01812 D29 1.11972 -0.00017 0.00001 0.00316 0.00228 1.12200 D30 -2.35648 0.00061 0.00954 -0.03334 -0.02370 -2.38018 D31 1.84172 -0.00161 -0.01728 -0.00955 -0.02695 1.81477 D32 -0.27287 -0.00203 -0.01292 -0.01385 -0.02736 -0.30024 D33 2.35605 -0.00115 -0.00987 0.03036 0.02035 2.37641 D34 -1.84523 0.00130 0.01476 0.01025 0.02518 -1.82005 D35 0.26961 0.00180 0.01301 0.01254 0.02613 0.29574 D36 2.23137 0.00093 -0.00164 0.00115 -0.00027 2.23110 D37 -1.08321 0.00346 0.00113 0.03577 0.03779 -1.04542 D38 -1.53014 -0.00021 0.00452 0.03394 0.03831 -1.49182 D39 0.99152 -0.00046 -0.03960 0.05012 0.01175 1.00328 D40 -3.11697 0.00020 -0.01780 0.00122 -0.01662 -3.13359 D41 1.91232 0.00420 -0.00332 0.06598 0.06323 1.97555 D42 1.46539 0.00053 0.00007 0.06415 0.06376 1.52915 D43 -2.29614 0.00027 -0.04404 0.08034 0.03720 -2.25894 D44 -0.12145 0.00094 -0.02225 0.03143 0.00882 -0.11262 D45 0.00415 -0.00012 -0.00135 -0.00103 -0.00232 0.00183 D46 3.00190 0.00082 -0.00448 0.03096 0.02590 3.02780 D47 -2.98652 -0.00108 0.00093 -0.03092 -0.02938 -3.01590 D48 0.01122 -0.00013 -0.00220 0.00106 -0.00116 0.01006 D49 1.06123 0.00072 0.01195 -0.01895 -0.00746 1.05377 D50 -3.05121 -0.00163 0.00632 -0.04201 -0.03549 -3.08669 D51 -1.04219 0.00007 0.00003 -0.01518 -0.01502 -1.05721 D52 1.13091 0.00122 0.02150 -0.04453 -0.02293 1.10799 D53 -2.98153 -0.00112 0.01587 -0.06759 -0.05095 -3.03248 D54 -0.97251 0.00057 0.00958 -0.04076 -0.03049 -1.00299 D55 -0.95700 0.00216 0.04016 -0.04002 -0.00110 -0.95810 D56 1.21374 -0.00019 0.03453 -0.06307 -0.02913 1.18462 D57 -3.06042 0.00151 0.02824 -0.03624 -0.00866 -3.06908 D58 3.13860 0.00135 0.00253 0.02542 0.02655 -3.11803 D59 -0.97384 -0.00100 -0.00310 0.00236 -0.00147 -0.97531 D60 1.03518 0.00070 -0.00939 0.02919 0.01899 1.05418 D61 0.02016 -0.00060 -0.00265 -0.00627 -0.00893 0.01124 D62 2.14246 -0.00173 -0.00541 -0.01976 -0.02476 2.11770 D63 -2.05414 -0.00240 -0.01712 -0.01634 -0.03319 -2.08733 D64 -2.12125 0.00154 -0.00115 0.01857 0.01696 -2.10429 D65 0.00105 0.00041 -0.00391 0.00509 0.00112 0.00217 D66 2.08763 -0.00026 -0.01562 0.00850 -0.00730 2.08033 D67 2.07301 0.00199 0.01158 0.01048 0.02176 2.09477 D68 -2.08788 0.00086 0.00882 -0.00300 0.00592 -2.08196 D69 -0.00129 0.00019 -0.00289 0.00042 -0.00251 -0.00380 D70 -1.07923 -0.00028 -0.01420 0.02018 0.00723 -1.07200 D71 -1.10408 -0.00082 -0.02635 0.03782 0.01027 -1.09381 D72 0.92335 -0.00123 -0.03487 0.04675 0.01325 0.93660 D73 3.07170 -0.00048 0.01215 -0.01126 0.00182 3.07351 D74 3.04385 0.00142 -0.00674 0.03624 0.03024 3.07409 D75 3.01900 0.00089 -0.01889 0.05388 0.03329 3.05228 D76 -1.23676 0.00048 -0.02741 0.06282 0.03627 -1.20049 D77 0.91159 0.00122 0.01961 0.00480 0.02483 0.93642 D78 1.04456 -0.00033 -0.00542 0.01537 0.01071 1.05528 D79 1.01971 -0.00086 -0.01757 0.03302 0.01376 1.03347 D80 3.04714 -0.00127 -0.02609 0.04195 0.01674 3.06388 D81 -1.08770 -0.00053 0.02093 -0.01607 0.00530 -1.08239 D82 1.07898 -0.00280 0.00420 -0.02752 -0.02497 1.05401 D83 -1.92360 -0.00351 0.00942 -0.05957 -0.05146 -1.97507 D84 1.49814 -0.00076 -0.00483 -0.01639 -0.02029 1.47785 D85 -1.50444 -0.00147 0.00039 -0.04845 -0.04679 -1.55123 D86 -0.98107 0.00124 0.03882 -0.04524 -0.00764 -0.98871 D87 2.29953 0.00053 0.04404 -0.07729 -0.03413 2.26540 D88 -3.08542 -0.00045 -0.00031 0.00076 0.00039 -3.08503 D89 0.19518 -0.00117 0.00491 -0.03129 -0.02610 0.16908 Item Value Threshold Converged? Maximum Force 0.027084 0.000450 NO RMS Force 0.004810 0.000300 NO Maximum Displacement 0.161789 0.001800 NO RMS Displacement 0.041859 0.001200 NO Predicted change in Energy=-1.041661D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.436020 0.784624 -0.819869 2 6 0 -0.431976 -0.800367 -0.822753 3 6 0 -2.307381 -0.007450 0.285985 4 1 0 -3.373467 -0.013417 0.009715 5 1 0 -2.222953 -0.004701 1.388336 6 8 0 -1.697202 1.137331 -0.252266 7 8 0 -1.686365 -1.152766 -0.246755 8 1 0 -0.426655 1.192363 -1.823812 9 1 0 -0.445717 -1.161321 -1.849932 10 6 0 2.003870 0.663540 -0.693725 11 6 0 0.789755 1.291128 -0.025970 12 6 0 0.691076 0.787261 1.435988 13 6 0 0.677156 -0.763654 1.433322 14 6 0 0.782536 -1.294867 -0.023420 15 6 0 1.999802 -0.674637 -0.690724 16 1 0 2.736454 1.266532 -1.224442 17 1 0 0.825795 2.385020 -0.055695 18 1 0 1.524748 1.188047 2.015592 19 1 0 1.505134 -1.173938 2.015325 20 1 0 0.841148 -2.392475 0.010725 21 1 0 2.734109 -1.284448 -1.211427 22 1 0 -0.243644 -1.152172 1.878293 23 1 0 -0.226579 1.187629 1.879910 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.584998 0.000000 3 C 2.313500 2.318439 0.000000 4 H 3.154944 3.156686 1.101318 0.000000 5 H 2.948276 2.954589 1.105582 1.795648 0.000000 6 O 1.427290 2.383469 1.404476 2.050053 2.066936 7 O 2.375984 1.424588 1.407559 2.051879 2.068696 8 H 1.083623 2.230049 3.070492 3.674157 3.870083 9 H 2.201777 1.088840 3.059306 3.653449 3.870751 10 C 2.446148 2.844823 4.471794 5.465241 4.758945 11 C 1.545752 2.549871 3.372813 4.362973 3.571533 12 C 2.521754 2.980557 3.308295 4.381307 3.020106 13 C 2.951813 2.514239 3.285679 4.358562 2.998111 14 C 2.538404 1.535742 3.361661 4.349204 3.562379 15 C 2.842419 2.438602 4.466645 5.458923 4.754257 16 H 3.234270 3.804256 5.417073 6.363375 5.747900 17 H 2.176559 3.509566 3.956949 4.836381 4.134109 18 H 3.470908 3.979794 4.371037 5.427667 3.982633 19 H 3.955044 3.456391 4.345869 5.400928 3.957128 20 H 3.523493 2.202349 3.959463 4.839721 4.121649 21 H 3.805798 3.226374 5.411985 6.356822 5.741862 22 H 3.326900 2.730364 2.846900 3.818918 2.339746 23 H 2.737715 3.361354 2.880719 3.852667 2.376721 6 7 8 9 10 6 O 0.000000 7 O 2.290129 0.000000 8 H 2.021652 3.094125 0.000000 9 H 3.066358 2.027179 2.353906 0.000000 10 C 3.757299 4.137220 2.732069 3.266100 0.000000 11 C 2.501963 3.486049 2.172934 3.296625 1.521131 12 C 2.945611 3.499651 3.469830 3.985792 2.504878 13 C 3.477431 2.925799 3.956428 3.492670 2.884681 14 C 3.480957 2.483052 3.299980 2.205128 2.403399 15 C 4.140448 3.743466 3.264547 2.749761 1.338186 16 H 4.540828 5.135192 3.220248 4.051162 1.087169 17 H 2.821504 4.343199 2.473317 4.172836 2.181384 18 H 3.940395 4.572622 4.306857 4.934019 2.800905 19 H 4.553997 3.911921 4.906135 4.329687 3.311196 20 H 4.355676 2.826924 4.221838 2.575618 3.344757 21 H 5.140187 4.526425 4.062023 3.245635 2.143810 22 H 3.448758 2.568516 4.385877 3.733708 3.868256 23 H 2.590643 3.482977 3.709124 4.413310 3.445747 11 12 13 14 15 11 C 0.000000 12 C 1.549497 0.000000 13 C 2.522765 1.550980 0.000000 14 C 2.586007 2.544306 1.554152 0.000000 15 C 2.402154 2.893581 2.503775 1.520433 0.000000 16 H 2.286170 3.389861 3.927604 3.438170 2.143745 17 H 1.094888 2.190000 3.486175 3.680283 3.338121 18 H 2.172284 1.091595 2.206035 3.297471 3.319551 19 H 3.279513 2.201050 1.092066 2.166391 2.795836 20 H 3.684145 3.487781 2.168809 1.099702 2.187573 21 H 3.437938 3.933798 3.390720 2.284755 1.087294 22 H 3.265554 2.197893 1.093992 2.165622 3.443971 23 H 2.162412 1.095195 2.196289 3.286908 3.877237 16 17 18 19 20 16 H 0.000000 17 H 2.503518 0.000000 18 H 3.460088 2.492290 0.000000 19 H 4.238883 4.173344 2.362067 0.000000 20 H 4.301877 4.777981 4.160161 2.438058 0.000000 21 H 2.551014 4.294458 4.241396 3.454637 2.510912 22 H 4.935390 4.170819 2.936441 1.754274 2.490569 23 H 4.292178 2.507549 1.756576 2.931581 4.177443 21 22 23 21 H 0.000000 22 H 4.293120 0.000000 23 H 4.942995 2.339863 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 0.410819 -0.778600 -0.826883 2 6 0 0.412522 0.806320 -0.811160 3 6 0 2.294961 -0.006196 0.271154 4 1 0 3.358524 -0.000753 -0.014686 5 1 0 2.220481 -0.021596 1.374117 6 8 0 1.675781 -1.142408 -0.274915 7 8 0 1.673336 1.147489 -0.242476 8 1 0 0.390903 -1.174481 -1.835407 9 1 0 0.418303 1.179265 -1.834122 10 6 0 -2.027376 -0.650379 -0.677201 11 6 0 -0.809575 -1.290058 -0.027885 12 6 0 -0.695865 -0.803753 1.438920 13 6 0 -0.676320 0.747027 1.454299 14 6 0 -0.792914 1.295687 0.004896 15 6 0 -2.018406 0.687648 -0.658559 16 1 0 -2.766913 -1.244499 -1.208278 17 1 0 -0.849867 -2.383391 -0.070096 18 1 0 -1.525724 -1.208371 2.021328 19 1 0 -1.497509 1.153371 2.048555 20 1 0 -0.847217 2.393018 0.052429 21 1 0 -2.755159 1.306128 -1.165399 22 1 0 0.249869 1.127032 1.895419 23 1 0 0.224297 -1.212551 1.869778 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0016927 1.1833795 1.0855962 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 677.0689226885 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= 7.53D-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\mde14\Comp Labs Dec 16\Exercise 2 - thursday\Reactants\exo_b3lyp_optmin.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999869 -0.004666 -0.015517 0.000051 Ang= -1.86 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.582579675 A.U. after 11 cycles NFock= 11 Conv=0.88D-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 -0.001975057 -0.013412210 0.006111962 2 6 -0.008217570 0.018100690 -0.000392127 3 6 -0.005919150 -0.000934920 0.006071245 4 1 0.002117341 0.000036794 0.000226361 5 1 -0.000130038 -0.000131153 -0.001167729 6 8 0.002607662 0.002889674 -0.001620449 7 8 -0.000622276 -0.003524508 -0.000846483 8 1 0.001955925 0.001727275 -0.006649609 9 1 0.004337547 -0.005315008 -0.001896955 10 6 -0.005433562 0.000860212 -0.002510184 11 6 0.004411849 0.004814142 -0.000795508 12 6 -0.003160559 -0.000459319 -0.002053701 13 6 -0.000407873 0.000179136 -0.000224055 14 6 0.009236290 -0.006175232 0.003545638 15 6 -0.003605714 -0.001487318 -0.002417658 16 1 0.001824048 0.000154447 0.003135824 17 1 -0.000234490 -0.000007646 0.000390103 18 1 0.002060298 -0.000465754 0.000672077 19 1 0.001703314 0.000287648 0.000823137 20 1 -0.002403518 0.002989002 -0.003935284 21 1 0.001588313 -0.000060447 0.002752519 22 1 -0.000181517 -0.000302403 0.000420642 23 1 0.000448737 0.000236899 0.000360235 ------------------------------------------------------------------- Cartesian Forces: Max 0.018100690 RMS 0.004069483 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006250730 RMS 0.001294601 Search for a local minimum. Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 12 DE= -9.90D-03 DEPred=-1.04D-02 R= 9.50D-01 TightC=F SS= 1.41D+00 RLast= 4.38D-01 DXNew= 4.3753D+00 1.3137D+00 Trust test= 9.50D-01 RLast= 4.38D-01 DXMaxT set to 2.60D+00 ITU= 1 0 1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00655 0.01012 0.01551 0.01709 0.01953 Eigenvalues --- 0.02138 0.02165 0.02833 0.03036 0.03510 Eigenvalues --- 0.03577 0.03872 0.04266 0.04573 0.04733 Eigenvalues --- 0.05123 0.05395 0.05648 0.06186 0.06831 Eigenvalues --- 0.06888 0.07232 0.07292 0.07512 0.07589 Eigenvalues --- 0.08006 0.08688 0.08952 0.09568 0.09860 Eigenvalues --- 0.10992 0.11364 0.11867 0.12408 0.14402 Eigenvalues --- 0.15374 0.15961 0.16180 0.18564 0.21360 Eigenvalues --- 0.24188 0.25832 0.27714 0.28252 0.29302 Eigenvalues --- 0.30456 0.31605 0.32457 0.32513 0.32746 Eigenvalues --- 0.33033 0.33943 0.34591 0.34763 0.35347 Eigenvalues --- 0.35359 0.35991 0.36452 0.40966 0.41539 Eigenvalues --- 0.43099 0.45372 0.47787 RFO step: Lambda=-3.02527094D-03 EMin= 6.54914804D-03 Quartic linear search produced a step of -0.03990. Iteration 1 RMS(Cart)= 0.01643443 RMS(Int)= 0.00054573 Iteration 2 RMS(Cart)= 0.00036488 RMS(Int)= 0.00031523 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00031523 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.99521 -0.00625 0.00072 -0.03056 -0.02996 2.96526 R2 2.69719 0.00073 0.00145 -0.00363 -0.00222 2.69497 R3 2.04775 0.00537 -0.00113 0.02582 0.02479 2.07254 R4 2.92105 0.00115 0.00732 -0.00732 0.00029 2.92134 R5 2.69208 0.00309 0.00126 0.00196 0.00331 2.69539 R6 2.05761 0.00338 -0.00016 0.01880 0.01957 2.07718 R7 2.90213 0.00436 0.00825 0.03412 0.04294 2.94507 R8 2.08119 -0.00211 -0.00048 -0.00680 -0.00728 2.07391 R9 2.08925 -0.00118 -0.00110 -0.00225 -0.00335 2.08590 R10 2.65408 0.00345 -0.00027 0.02029 0.01991 2.67399 R11 2.65990 0.00205 -0.00029 0.01603 0.01568 2.67558 R12 4.10625 0.00193 0.00176 -0.02731 -0.02574 4.08051 R13 4.16709 0.00191 0.00432 -0.04840 -0.04504 4.12205 R14 4.86721 -0.00188 0.00330 -0.15410 -0.15101 4.71620 R15 2.87452 -0.00282 0.00055 -0.01517 -0.01463 2.85989 R16 2.52881 0.00077 0.00107 0.00385 0.00509 2.53390 R17 2.05445 -0.00022 0.00021 -0.00141 -0.00120 2.05326 R18 2.92812 -0.00019 0.00052 -0.00586 -0.00536 2.92277 R19 2.06904 -0.00003 -0.00005 -0.00063 -0.00068 2.06836 R20 2.93093 0.00016 0.00055 -0.00302 -0.00242 2.92851 R21 2.06282 0.00176 -0.00066 0.00976 0.00910 2.07192 R22 2.06962 -0.00014 -0.00031 0.00158 0.00128 2.07089 R23 2.93692 0.00055 0.00021 -0.00600 -0.00574 2.93118 R24 2.06370 0.00162 -0.00070 0.00939 0.00870 2.07240 R25 2.06734 0.00043 -0.00029 0.00401 0.00372 2.07106 R26 2.87320 -0.00251 0.00052 -0.01531 -0.01465 2.85855 R27 2.07813 -0.00246 0.00052 -0.01446 -0.01365 2.06448 R28 2.05469 -0.00021 0.00018 -0.00131 -0.00113 2.05355 A1 1.82357 0.00063 -0.00031 0.00576 0.00562 1.82919 A2 1.95472 0.00001 0.00254 0.01909 0.02141 1.97613 A3 1.90348 0.00138 -0.00087 0.01064 0.00958 1.91307 A4 1.85781 0.00119 0.00130 0.01751 0.01830 1.87611 A5 1.99927 -0.00081 0.00039 -0.02096 -0.02059 1.97868 A6 1.81768 0.00133 0.00017 0.01251 0.01245 1.83013 A7 1.91048 0.00207 0.00189 0.05257 0.05357 1.96405 A8 1.89976 0.00027 -0.00058 0.00285 0.00222 1.90198 A9 1.86326 0.00083 0.00105 0.02177 0.02082 1.88409 A10 1.98914 -0.00050 -0.00012 -0.00880 -0.00914 1.98000 A11 1.90081 0.00009 0.00015 0.01051 0.01066 1.91147 A12 1.90586 0.00071 -0.00015 -0.00668 -0.00685 1.89902 A13 1.90470 0.00062 -0.00029 -0.00494 -0.00525 1.89945 A14 1.92508 0.00086 -0.00037 0.00629 0.00590 1.93098 A15 1.92379 0.00077 -0.00033 0.00298 0.00263 1.92642 A16 1.90340 -0.00304 0.00098 -0.00835 -0.00743 1.89597 A17 1.91227 0.00108 -0.00011 -0.00180 -0.00197 1.91030 A18 1.91797 -0.00008 -0.00037 -0.00786 -0.00799 1.90998 A19 1.01297 0.00200 0.00196 0.05873 0.06000 1.07297 A20 1.99234 0.00070 -0.00004 0.00746 0.00733 1.99967 A21 2.12152 -0.00027 -0.00024 0.00269 0.00206 2.12358 A22 2.16251 -0.00033 0.00015 -0.00514 -0.00539 2.15712 A23 1.84657 0.00030 -0.00032 -0.01082 -0.01100 1.83556 A24 1.90448 -0.00092 0.00096 -0.01477 -0.01362 1.89086 A25 1.91722 0.00082 -0.00185 -0.00567 -0.00764 1.90957 A26 1.63569 -0.00033 -0.00015 -0.01507 -0.01525 1.62044 A27 2.38942 0.00068 0.00087 0.00095 0.00208 2.39150 A28 1.61218 -0.00006 -0.00200 -0.01421 -0.01607 1.59611 A29 1.90800 -0.00052 0.00018 0.00929 0.00917 1.91718 A30 1.95413 0.00024 0.00048 0.01517 0.01562 1.96975 A31 1.93114 0.00006 0.00051 0.00536 0.00564 1.93678 A32 1.90088 0.00044 0.00018 0.00991 0.01005 1.91093 A33 1.91022 -0.00004 0.00041 -0.00875 -0.00835 1.90187 A34 1.89328 0.00008 -0.00121 0.00795 0.00668 1.89996 A35 1.95509 -0.00068 0.00059 -0.01459 -0.01399 1.94110 A36 1.93770 0.00002 0.00026 0.00456 0.00473 1.94243 A37 1.86552 0.00019 -0.00030 0.00115 0.00089 1.86641 A38 1.92068 -0.00052 0.00007 -0.00192 -0.00177 1.91891 A39 1.94761 0.00004 0.00064 -0.00450 -0.00389 1.94372 A40 1.94119 -0.00013 0.00036 -0.00046 -0.00011 1.94107 A41 1.89622 0.00032 0.00012 0.00088 0.00101 1.89723 A42 1.89329 0.00033 -0.00100 0.00429 0.00323 1.89651 A43 1.86289 0.00000 -0.00027 0.00210 0.00184 1.86473 A44 1.90094 -0.00111 0.00076 -0.01815 -0.01707 1.88388 A45 1.84767 0.00015 -0.00074 -0.01150 -0.01256 1.83512 A46 1.96026 -0.00003 -0.00053 -0.03099 -0.03104 1.92922 A47 2.37160 0.00023 0.00063 0.00719 0.00717 2.37877 A48 1.62852 0.00008 -0.00072 -0.00988 -0.01008 1.61845 A49 1.90312 -0.00015 0.00040 0.01232 0.01242 1.91554 A50 1.89195 0.00089 -0.00007 0.02921 0.02859 1.92054 A51 1.95855 0.00016 0.00020 0.01806 0.01735 1.97590 A52 1.99473 -0.00013 0.00003 0.00155 0.00171 1.99644 A53 2.16243 -0.00007 0.00014 -0.00349 -0.00374 2.15869 A54 2.12009 0.00028 -0.00029 0.00594 0.00528 2.12537 D1 -0.00787 -0.00010 0.00013 0.00003 0.00008 -0.00779 D2 1.97925 0.00240 0.00232 0.05389 0.05642 2.03568 D3 -2.13577 -0.00040 0.00047 0.00190 0.00268 -2.13309 D4 -2.01177 -0.00186 -0.00253 -0.03284 -0.03553 -2.04730 D5 -0.02464 0.00064 -0.00034 0.02102 0.02080 -0.00384 D6 2.14352 -0.00216 -0.00219 -0.03097 -0.03294 2.11058 D7 2.13725 0.00004 -0.00003 -0.01580 -0.01596 2.12129 D8 -2.15881 0.00254 0.00215 0.03806 0.04038 -2.11843 D9 0.00935 -0.00026 0.00030 -0.01393 -0.01337 -0.00402 D10 0.18331 0.00046 -0.00084 0.00013 -0.00073 0.18258 D11 2.25430 0.00131 0.00256 0.03259 0.03536 2.28967 D12 -1.89822 -0.00121 0.00022 -0.00524 -0.00483 -1.90305 D13 0.98298 -0.00087 0.00055 0.00692 0.00749 0.99047 D14 -1.06808 0.00004 0.00003 0.00925 0.00926 -1.05882 D15 3.09525 0.00004 -0.00003 0.01557 0.01553 3.11077 D16 3.01912 0.00037 -0.00020 0.00856 0.00832 3.02744 D17 0.96806 0.00128 -0.00072 0.01088 0.01009 0.97815 D18 -1.15180 0.00128 -0.00077 0.01720 0.01636 -1.13544 D19 -0.17021 -0.00030 0.00063 -0.00015 0.00061 -0.16960 D20 -2.19074 -0.00359 -0.00208 -0.07438 -0.07635 -2.26709 D21 1.89744 0.00062 -0.00003 0.00671 0.00641 1.90385 D22 2.52870 -0.00172 -0.00154 -0.01634 -0.01913 2.50957 D23 -1.79703 0.00120 0.00020 0.03380 0.03454 -1.76250 D24 1.04619 0.00037 -0.00042 0.01129 0.01050 1.05669 D25 -0.99799 0.00101 -0.00086 0.01200 0.01082 -0.98717 D26 -3.14104 0.00073 -0.00033 0.01604 0.01574 -3.12530 D27 -0.97394 -0.00116 -0.00018 -0.00094 -0.00099 -0.97494 D28 -3.01812 -0.00052 -0.00063 -0.00023 -0.00067 -3.01880 D29 1.12200 -0.00081 -0.00009 0.00381 0.00425 1.12625 D30 -2.38018 0.00055 0.00095 0.01658 0.01750 -2.36268 D31 1.81477 -0.00052 0.00108 0.00399 0.00507 1.81984 D32 -0.30024 -0.00007 0.00109 0.00171 0.00290 -0.29733 D33 2.37641 -0.00080 -0.00081 -0.01876 -0.01956 2.35684 D34 -1.82005 0.00016 -0.00100 -0.00712 -0.00814 -1.82820 D35 0.29574 -0.00024 -0.00104 -0.00282 -0.00397 0.29177 D36 2.23110 0.00118 0.00001 0.02278 0.02180 2.25290 D37 -1.04542 0.00132 -0.00151 0.00154 -0.00012 -1.04554 D38 -1.49182 -0.00016 -0.00153 -0.01336 -0.01502 -1.50684 D39 1.00328 0.00015 -0.00047 -0.01697 -0.01747 0.98580 D40 -3.13359 0.00001 0.00066 0.00676 0.00749 -3.12610 D41 1.97555 0.00218 -0.00252 0.04525 0.04264 2.01819 D42 1.52915 0.00069 -0.00254 0.03034 0.02774 1.55688 D43 -2.25894 0.00100 -0.00148 0.02674 0.02528 -2.23366 D44 -0.11262 0.00087 -0.00035 0.05046 0.05025 -0.06238 D45 0.00183 -0.00032 0.00009 -0.00698 -0.00699 -0.00516 D46 3.02780 0.00048 -0.00103 0.03229 0.03103 3.05882 D47 -3.01590 -0.00121 0.00117 -0.05251 -0.05129 -3.06719 D48 0.01006 -0.00040 0.00005 -0.01324 -0.01327 -0.00321 D49 1.05377 -0.00005 0.00030 0.01000 0.01050 1.06427 D50 -3.08669 -0.00064 0.00142 -0.00724 -0.00569 -3.09238 D51 -1.05721 -0.00038 0.00060 -0.00620 -0.00550 -1.06271 D52 1.10799 -0.00026 0.00091 0.01341 0.01419 1.12218 D53 -3.03248 -0.00084 0.00203 -0.00382 -0.00199 -3.03446 D54 -1.00299 -0.00059 0.00122 -0.00279 -0.00180 -1.00479 D55 -0.95810 0.00038 0.00004 0.02595 0.02613 -0.93198 D56 1.18462 -0.00020 0.00116 0.00871 0.00995 1.19456 D57 -3.06908 0.00005 0.00035 0.00975 0.01013 -3.05895 D58 -3.11803 0.00040 -0.00106 -0.00322 -0.00420 -3.12223 D59 -0.97531 -0.00018 0.00006 -0.02045 -0.02038 -0.99569 D60 1.05418 0.00007 -0.00076 -0.01942 -0.02020 1.03398 D61 0.01124 -0.00020 0.00036 -0.01167 -0.01144 -0.00020 D62 2.11770 -0.00012 0.00099 -0.01483 -0.01391 2.10379 D63 -2.08733 -0.00018 0.00132 -0.01548 -0.01424 -2.10156 D64 -2.10429 -0.00001 -0.00068 0.00200 0.00128 -2.10300 D65 0.00217 0.00007 -0.00004 -0.00116 -0.00119 0.00098 D66 2.08033 0.00001 0.00029 -0.00180 -0.00151 2.07882 D67 2.09477 0.00019 -0.00087 0.00719 0.00630 2.10107 D68 -2.08196 0.00027 -0.00024 0.00403 0.00383 -2.07813 D69 -0.00380 0.00021 0.00010 0.00339 0.00350 -0.00030 D70 -1.07200 0.00069 -0.00029 0.01137 0.01137 -1.06063 D71 -1.09381 0.00004 -0.00041 -0.01145 -0.01210 -1.10591 D72 0.93660 0.00019 -0.00053 -0.00546 -0.00616 0.93044 D73 3.07351 0.00085 -0.00007 0.04229 0.04241 3.11592 D74 3.07409 0.00076 -0.00121 0.01759 0.01664 3.09073 D75 3.05228 0.00012 -0.00133 -0.00524 -0.00683 3.04546 D76 -1.20049 0.00026 -0.00145 0.00075 -0.00089 -1.20139 D77 0.93642 0.00093 -0.00099 0.04851 0.04768 0.98410 D78 1.05528 0.00042 -0.00043 0.01234 0.01218 1.06746 D79 1.03347 -0.00023 -0.00055 -0.01048 -0.01128 1.02219 D80 3.06388 -0.00008 -0.00067 -0.00449 -0.00535 3.05853 D81 -1.08239 0.00058 -0.00021 0.04327 0.04322 -1.03917 D82 1.05401 -0.00136 0.00100 -0.00513 -0.00392 1.05009 D83 -1.97507 -0.00212 0.00205 -0.04266 -0.04048 -2.01555 D84 1.47785 0.00017 0.00081 0.02486 0.02530 1.50314 D85 -1.55123 -0.00058 0.00187 -0.01267 -0.01126 -1.56249 D86 -0.98871 -0.00007 0.00030 0.01609 0.01662 -0.97208 D87 2.26540 -0.00083 0.00136 -0.02144 -0.01993 2.24547 D88 -3.08503 -0.00120 -0.00002 -0.04028 -0.04036 -3.12539 D89 0.16908 -0.00195 0.00104 -0.07781 -0.07691 0.09216 Item Value Threshold Converged? Maximum Force 0.006251 0.000450 NO RMS Force 0.001295 0.000300 NO Maximum Displacement 0.098108 0.001800 NO RMS Displacement 0.016374 0.001200 NO Predicted change in Energy=-1.675470D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.434415 0.778402 -0.825998 2 6 0 -0.440846 -0.790730 -0.824172 3 6 0 -2.303924 0.003698 0.307529 4 1 0 -3.364621 0.004785 0.025831 5 1 0 -2.214509 0.006661 1.407706 6 8 0 -1.683705 1.148618 -0.246323 7 8 0 -1.688461 -1.150697 -0.233979 8 1 0 -0.397922 1.209560 -1.833773 9 1 0 -0.411488 -1.213237 -1.838501 10 6 0 1.989754 0.665956 -0.702047 11 6 0 0.787177 1.293172 -0.030670 12 6 0 0.671557 0.781152 1.424194 13 6 0 0.676076 -0.768534 1.428783 14 6 0 0.794454 -1.301623 -0.023028 15 6 0 1.992336 -0.674921 -0.701650 16 1 0 2.741008 1.268437 -1.205233 17 1 0 0.805985 2.387129 -0.060581 18 1 0 1.506731 1.182119 2.010562 19 1 0 1.512336 -1.163916 2.017868 20 1 0 0.824051 -2.393694 -0.019567 21 1 0 2.743616 -1.276318 -1.206434 22 1 0 -0.242580 -1.166492 1.874684 23 1 0 -0.248986 1.177734 1.867201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.569146 0.000000 3 C 2.319507 2.320113 0.000000 4 H 3.148048 3.147032 1.097466 0.000000 5 H 2.958674 2.960235 1.103808 1.797870 0.000000 6 O 1.426117 2.374801 1.415014 2.051317 2.078853 7 O 2.375823 1.426340 1.415858 2.052353 2.076375 8 H 1.096741 2.241048 3.110004 3.702825 3.905655 9 H 2.234349 1.099198 3.109291 3.698689 3.908567 10 C 2.429939 2.836312 4.460214 5.443922 4.749901 11 C 1.545905 2.545650 3.366308 4.347477 3.568495 12 C 2.507298 2.960305 3.271829 4.341532 2.988225 13 C 2.951311 2.514719 3.276271 4.346668 2.992800 14 C 2.545856 1.558464 3.378326 4.359702 3.579451 15 C 2.831383 2.439016 4.465067 5.448690 4.755154 16 H 3.235315 3.809143 5.416581 6.355394 5.742532 17 H 2.170820 3.498063 3.935452 4.803851 4.116537 18 H 3.460796 3.964960 4.337061 5.390301 3.948768 19 H 3.956009 3.468628 4.341938 5.396182 3.953723 20 H 3.506602 2.194732 3.954581 4.826980 4.126944 21 H 3.803483 3.243873 5.422931 6.361623 5.750023 22 H 3.333631 2.732093 2.841560 3.812780 2.341552 23 H 2.728950 3.339932 2.834379 3.804423 2.333630 6 7 8 9 10 6 O 0.000000 7 O 2.299353 0.000000 8 H 2.043759 3.129800 0.000000 9 H 3.119604 2.051600 2.422840 0.000000 10 C 3.732954 4.128993 2.697648 3.254053 0.000000 11 C 2.484484 3.484625 2.159313 3.314686 1.513387 12 C 2.910827 3.471493 3.455672 3.974388 2.504360 13 C 3.471313 2.915794 3.963660 3.472132 2.885126 14 C 3.492108 2.496427 3.317620 2.181296 2.400246 15 C 4.128668 3.740768 3.247508 2.713040 1.340880 16 H 4.529012 5.139624 3.201782 4.061769 1.086536 17 H 2.786927 4.332267 2.445459 4.195936 2.185229 18 H 3.908137 4.548543 4.290381 4.922660 2.803210 19 H 4.548522 3.913577 4.910968 4.309885 3.312748 20 H 4.346060 2.811357 4.215211 2.495708 3.344564 21 H 5.138413 4.539245 4.054923 3.218411 2.143628 22 H 3.454743 2.556810 4.407086 3.717319 3.870495 23 H 2.554652 3.450888 3.704106 4.413091 3.445999 11 12 13 14 15 11 C 0.000000 12 C 1.546661 0.000000 13 C 2.528434 1.549700 0.000000 14 C 2.594817 2.539195 1.551113 0.000000 15 C 2.403334 2.895483 2.506003 1.512681 0.000000 16 H 2.279839 3.381414 3.918065 3.433932 2.142603 17 H 1.094527 2.191299 3.491890 3.688962 3.345826 18 H 2.167192 1.096411 2.198523 3.288130 3.322726 19 H 3.280190 2.200602 1.096667 2.167850 2.804513 20 H 3.687068 3.491039 2.181916 1.092478 2.187306 21 H 3.436910 3.930244 3.387762 2.280421 1.086694 22 H 3.277304 2.198160 1.095959 2.166797 3.445866 23 H 2.165380 1.095870 2.199071 3.287696 3.880058 16 17 18 19 20 16 H 0.000000 17 H 2.511177 0.000000 18 H 3.445610 2.496544 0.000000 19 H 4.220705 4.174782 2.346053 0.000000 20 H 4.300202 4.781034 4.168203 2.477344 0.000000 21 H 2.544757 4.299795 4.233539 3.453231 2.518315 22 H 4.931183 4.180068 2.931642 1.760749 2.496380 23 H 4.288139 2.508375 1.761566 2.933987 4.179283 21 22 23 21 H 0.000000 22 H 4.292169 0.000000 23 H 4.942192 2.344247 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 0.403550 -0.779192 -0.827494 2 6 0 0.407029 0.789949 -0.827026 3 6 0 2.293394 -0.000030 0.268639 4 1 0 3.348378 0.000654 -0.033751 5 1 0 2.225520 -0.002258 1.370357 6 8 0 1.664641 -1.146574 -0.272076 7 8 0 1.665261 1.152756 -0.261632 8 1 0 0.348174 -1.211247 -1.834024 9 1 0 0.357034 1.211567 -1.840918 10 6 0 -2.017941 -0.671221 -0.656239 11 6 0 -0.801271 -1.295614 -0.008020 12 6 0 -0.658193 -0.782181 1.443902 13 6 0 -0.665570 0.767498 1.447362 14 6 0 -0.813336 1.299169 -0.002274 15 6 0 -2.023067 0.669649 -0.656844 16 1 0 -2.777744 -1.275532 -1.144160 17 1 0 -0.818578 -2.389629 -0.036699 18 1 0 -1.480974 -1.184241 2.046808 19 1 0 -1.490900 1.161784 2.052381 20 1 0 -0.844938 2.391184 0.000908 21 1 0 -2.785218 1.269211 -1.147307 22 1 0 0.260872 1.167555 1.874896 23 1 0 0.271592 -1.176660 1.869129 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9992923 1.1896676 1.0894273 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 677.3631278404 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= 7.32D-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\mde14\Comp Labs Dec 16\Exercise 2 - thursday\Reactants\exo_b3lyp_optmin.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999971 0.006194 -0.003909 -0.002213 Ang= 0.88 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=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.583760888 A.U. after 11 cycles NFock= 11 Conv=0.39D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001642923 -0.003705236 -0.001618121 2 6 0.002156801 0.002690274 -0.000619374 3 6 -0.000317135 -0.000179106 -0.001661542 4 1 0.000012067 0.000000066 0.000753223 5 1 0.000308725 0.000197254 -0.001176512 6 8 -0.001720842 -0.002232276 -0.000021629 7 8 -0.000448151 0.002155773 -0.001026181 8 1 -0.001984960 -0.003177615 0.000190948 9 1 -0.001672404 0.002063253 0.002488333 10 6 0.000218442 -0.001490740 -0.000954019 11 6 0.000227148 0.000892078 -0.001201934 12 6 0.002956924 0.001732691 0.002721697 13 6 0.002399998 -0.002732449 0.002097789 14 6 -0.003709237 0.002825486 -0.001030418 15 6 -0.000460002 0.001618155 -0.000356824 16 1 0.001232458 0.000370833 0.001643166 17 1 0.000720155 -0.000166018 0.000444996 18 1 -0.000760174 -0.000884156 -0.000141592 19 1 -0.000766412 0.001237221 -0.000173709 20 1 -0.000212433 -0.000926453 -0.001592365 21 1 0.001290905 -0.000257699 0.001904045 22 1 0.001073372 -0.000148571 -0.000339573 23 1 0.001097678 0.000117233 -0.000330402 ------------------------------------------------------------------- Cartesian Forces: Max 0.003709237 RMS 0.001548822 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004366185 RMS 0.000928161 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 Update second derivatives using D2CorX and points 11 12 13 DE= -1.18D-03 DEPred=-1.68D-03 R= 7.05D-01 TightC=F SS= 1.41D+00 RLast= 3.07D-01 DXNew= 4.3753D+00 9.2006D-01 Trust test= 7.05D-01 RLast= 3.07D-01 DXMaxT set to 2.60D+00 ITU= 1 1 0 1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00653 0.01159 0.01368 0.01679 0.01742 Eigenvalues --- 0.02087 0.02142 0.02863 0.03094 0.03389 Eigenvalues --- 0.03624 0.04181 0.04382 0.04569 0.04743 Eigenvalues --- 0.05201 0.05325 0.05582 0.06676 0.06913 Eigenvalues --- 0.06943 0.07359 0.07473 0.07666 0.07964 Eigenvalues --- 0.08032 0.08799 0.09038 0.09623 0.09940 Eigenvalues --- 0.11067 0.11377 0.11801 0.12372 0.14415 Eigenvalues --- 0.15495 0.15978 0.16077 0.18616 0.21621 Eigenvalues --- 0.24479 0.25864 0.28365 0.28894 0.29479 Eigenvalues --- 0.30858 0.31747 0.32484 0.32518 0.32746 Eigenvalues --- 0.33121 0.33974 0.34756 0.34958 0.35349 Eigenvalues --- 0.35379 0.35948 0.36456 0.40840 0.41425 Eigenvalues --- 0.43178 0.45101 0.47928 RFO step: Lambda=-1.59489193D-03 EMin= 6.53494096D-03 Quartic linear search produced a step of -0.18173. Iteration 1 RMS(Cart)= 0.02240836 RMS(Int)= 0.00044363 Iteration 2 RMS(Cart)= 0.00046663 RMS(Int)= 0.00012120 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00012120 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.96526 -0.00437 0.00544 -0.03319 -0.02782 2.93743 R2 2.69497 0.00087 0.00040 -0.00771 -0.00729 2.68768 R3 2.07254 -0.00232 -0.00450 0.00869 0.00434 2.07688 R4 2.92134 0.00368 -0.00005 -0.00466 -0.00483 2.91650 R5 2.69539 -0.00038 -0.00060 -0.00499 -0.00557 2.68982 R6 2.07718 -0.00270 -0.00356 -0.00387 -0.00764 2.06954 R7 2.94507 0.00100 -0.00780 -0.00508 -0.01299 2.93208 R8 2.07391 -0.00020 0.00132 -0.00145 -0.00012 2.07379 R9 2.08590 -0.00115 0.00061 0.00012 0.00073 2.08662 R10 2.67399 -0.00208 -0.00362 0.00116 -0.00253 2.67146 R11 2.67558 -0.00192 -0.00285 -0.00215 -0.00505 2.67054 R12 4.08051 0.00199 0.00468 0.03378 0.03839 4.11890 R13 4.12205 -0.00013 0.00818 -0.01950 -0.01109 4.11096 R14 4.71620 -0.00020 0.02744 -0.03806 -0.01064 4.70557 R15 2.85989 -0.00027 0.00266 -0.00288 -0.00008 2.85981 R16 2.53390 -0.00256 -0.00093 -0.00108 -0.00186 2.53204 R17 2.05326 0.00030 0.00022 -0.00001 0.00021 2.05346 R18 2.92277 0.00163 0.00097 0.00526 0.00623 2.92900 R19 2.06836 -0.00017 0.00012 -0.00034 -0.00021 2.06814 R20 2.92851 0.00035 0.00044 0.00657 0.00700 2.93551 R21 2.07192 -0.00098 -0.00165 0.00200 0.00035 2.07227 R22 2.07089 -0.00101 -0.00023 -0.00157 -0.00180 2.06909 R23 2.93118 0.00088 0.00104 0.00321 0.00425 2.93543 R24 2.07240 -0.00112 -0.00158 0.00147 -0.00011 2.07229 R25 2.07106 -0.00098 -0.00068 -0.00059 -0.00127 2.06979 R26 2.85855 -0.00001 0.00266 -0.00103 0.00161 2.86016 R27 2.06448 0.00097 0.00248 -0.00353 -0.00108 2.06341 R28 2.05355 0.00015 0.00021 -0.00025 -0.00004 2.05351 A1 1.82919 -0.00024 -0.00102 0.00083 -0.00022 1.82898 A2 1.97613 -0.00072 -0.00389 -0.03429 -0.03830 1.93783 A3 1.91307 -0.00035 -0.00174 0.00386 0.00201 1.91508 A4 1.87611 -0.00044 -0.00333 -0.00006 -0.00371 1.87240 A5 1.97868 0.00142 0.00374 0.00538 0.00909 1.98777 A6 1.83013 0.00002 -0.00226 0.00477 0.00247 1.83260 A7 1.96405 -0.00074 -0.00973 -0.00697 -0.01656 1.94748 A8 1.90198 0.00026 -0.00040 0.00837 0.00787 1.90985 A9 1.88409 -0.00097 -0.00378 -0.00495 -0.00845 1.87563 A10 1.98000 0.00067 0.00166 0.00782 0.00950 1.98950 A11 1.91147 -0.00018 -0.00194 -0.00456 -0.00651 1.90497 A12 1.89902 0.00056 0.00124 0.00703 0.00836 1.90737 A13 1.89945 0.00060 0.00095 0.00788 0.00891 1.90836 A14 1.93098 -0.00014 -0.00107 0.00099 -0.00010 1.93088 A15 1.92642 0.00017 -0.00048 0.00234 0.00183 1.92825 A16 1.89597 -0.00099 0.00135 -0.01349 -0.01223 1.88374 A17 1.91030 0.00044 0.00036 0.00201 0.00232 1.91261 A18 1.90998 0.00077 0.00145 -0.00106 0.00032 1.91030 A19 1.07297 0.00031 -0.01090 0.00961 -0.00123 1.07174 A20 1.99967 -0.00055 -0.00133 0.00013 -0.00136 1.99831 A21 2.12358 0.00022 -0.00038 -0.00028 -0.00104 2.12254 A22 2.15712 0.00033 0.00098 0.00421 0.00481 2.16193 A23 1.83556 0.00071 0.00200 0.01310 0.01517 1.85073 A24 1.89086 0.00110 0.00247 0.00789 0.01055 1.90141 A25 1.90957 0.00009 0.00139 0.01116 0.01249 1.92206 A26 1.62044 0.00085 0.00277 0.00648 0.00947 1.62991 A27 2.39150 0.00019 -0.00038 0.00363 0.00286 2.39436 A28 1.59611 0.00092 0.00292 0.02446 0.02739 1.62350 A29 1.91718 -0.00091 -0.00167 -0.02494 -0.02675 1.89043 A30 1.96975 -0.00027 -0.00284 -0.00425 -0.00738 1.96236 A31 1.93678 -0.00057 -0.00102 -0.00137 -0.00267 1.93411 A32 1.91093 -0.00078 -0.00183 0.00190 -0.00008 1.91085 A33 1.90187 0.00059 0.00152 -0.00153 0.00000 1.90187 A34 1.89996 0.00011 -0.00121 0.00876 0.00758 1.90754 A35 1.94110 0.00043 0.00254 -0.01463 -0.01209 1.92901 A36 1.94243 -0.00008 -0.00086 0.00369 0.00291 1.94534 A37 1.86641 -0.00024 -0.00016 0.00215 0.00195 1.86836 A38 1.91891 -0.00077 0.00032 -0.00621 -0.00605 1.91287 A39 1.94372 -0.00002 0.00071 -0.01216 -0.01148 1.93224 A40 1.94107 0.00022 0.00002 0.00344 0.00360 1.94467 A41 1.89723 0.00090 -0.00018 0.00480 0.00457 1.90180 A42 1.89651 -0.00010 -0.00059 0.00752 0.00698 1.90349 A43 1.86473 -0.00020 -0.00033 0.00340 0.00301 1.86775 A44 1.88388 0.00183 0.00310 0.00838 0.01166 1.89554 A45 1.83512 0.00063 0.00228 0.01394 0.01639 1.85150 A46 1.92922 -0.00074 0.00564 -0.00505 0.00039 1.92961 A47 2.37877 0.00103 -0.00130 0.01190 0.01085 2.38962 A48 1.61845 0.00089 0.00183 0.01433 0.01617 1.63462 A49 1.91554 -0.00119 -0.00226 -0.02348 -0.02590 1.88964 A50 1.92054 0.00000 -0.00520 0.01342 0.00808 1.92862 A51 1.97590 -0.00040 -0.00315 -0.00690 -0.00988 1.96602 A52 1.99644 0.00039 -0.00031 -0.00004 -0.00063 1.99581 A53 2.15869 -0.00017 0.00068 0.00336 0.00377 2.16246 A54 2.12537 -0.00023 -0.00096 0.00032 -0.00091 2.12446 D1 -0.00779 0.00004 -0.00002 0.00130 0.00134 -0.00645 D2 2.03568 -0.00148 -0.01025 -0.00532 -0.01556 2.02011 D3 -2.13309 -0.00090 -0.00049 -0.01505 -0.01558 -2.14867 D4 -2.04730 0.00108 0.00646 0.01847 0.02481 -2.02250 D5 -0.00384 -0.00044 -0.00378 0.01185 0.00790 0.00407 D6 2.11058 0.00015 0.00599 0.00213 0.00789 2.11847 D7 2.12129 0.00140 0.00290 0.01024 0.01312 2.13441 D8 -2.11843 -0.00013 -0.00734 0.00362 -0.00378 -2.12221 D9 -0.00402 0.00046 0.00243 -0.00611 -0.00380 -0.00781 D10 0.18258 0.00005 0.00013 0.01213 0.01227 0.19486 D11 2.28967 -0.00112 -0.00643 -0.02723 -0.03376 2.25591 D12 -1.90305 -0.00014 0.00088 0.00394 0.00492 -1.89813 D13 0.99047 -0.00041 -0.00136 -0.00651 -0.00786 0.98261 D14 -1.05882 -0.00024 -0.00168 0.01183 0.01020 -1.04862 D15 3.11077 -0.00028 -0.00282 0.00198 -0.00081 3.10996 D16 3.02744 -0.00007 -0.00151 0.00040 -0.00112 3.02632 D17 0.97815 0.00010 -0.00183 0.01874 0.01694 0.99509 D18 -1.13544 0.00007 -0.00297 0.00890 0.00593 -1.12951 D19 -0.16960 -0.00011 -0.00011 -0.01426 -0.01449 -0.18408 D20 -2.26709 0.00121 0.01387 -0.00623 0.00752 -2.25957 D21 1.90385 0.00058 -0.00117 0.00322 0.00200 1.90585 D22 2.50957 0.00049 0.00348 -0.00163 0.00200 2.51158 D23 -1.76250 -0.00049 -0.00628 -0.00273 -0.00899 -1.77149 D24 1.05669 -0.00004 -0.00191 0.00043 -0.00138 1.05532 D25 -0.98717 0.00016 -0.00197 0.01651 0.01465 -0.97252 D26 -3.12530 0.00067 -0.00286 0.01906 0.01619 -3.10910 D27 -0.97494 -0.00063 0.00018 -0.01568 -0.01555 -0.99048 D28 -3.01880 -0.00044 0.00012 0.00041 0.00048 -3.01832 D29 1.12625 0.00007 -0.00077 0.00296 0.00202 1.12828 D30 -2.36268 -0.00036 -0.00318 -0.02503 -0.02816 -2.39084 D31 1.81984 -0.00042 -0.00092 -0.02448 -0.02539 1.79446 D32 -0.29733 0.00011 -0.00053 -0.01928 -0.01976 -0.31710 D33 2.35684 0.00043 0.00356 0.02479 0.02829 2.38514 D34 -1.82820 0.00070 0.00148 0.02556 0.02704 -1.80116 D35 0.29177 -0.00001 0.00072 0.01957 0.02026 0.31203 D36 2.25290 -0.00001 -0.00396 0.00699 0.00309 2.25599 D37 -1.04554 0.00050 0.00002 0.01524 0.01523 -1.03031 D38 -1.50684 0.00144 0.00273 0.02474 0.02757 -1.47927 D39 0.98580 0.00172 0.00318 0.01947 0.02251 1.00831 D40 -3.12610 0.00010 -0.00136 -0.00431 -0.00558 -3.13169 D41 2.01819 0.00053 -0.00775 0.07145 0.06362 2.08181 D42 1.55688 0.00146 -0.00504 0.08095 0.07596 1.63285 D43 -2.23366 0.00175 -0.00459 0.07568 0.07090 -2.16276 D44 -0.06238 0.00012 -0.00913 0.05190 0.04281 -0.01957 D45 -0.00516 0.00019 0.00127 -0.00079 0.00050 -0.00466 D46 3.05882 0.00011 -0.00564 0.05161 0.04614 3.10496 D47 -3.06719 0.00018 0.00932 -0.05799 -0.04882 -3.11602 D48 -0.00321 0.00009 0.00241 -0.00559 -0.00319 -0.00640 D49 1.06427 -0.00055 -0.00191 -0.00822 -0.01013 1.05413 D50 -3.09238 -0.00013 0.00103 -0.02601 -0.02503 -3.11741 D51 -1.06271 -0.00004 0.00100 -0.01945 -0.01848 -1.08119 D52 1.12218 -0.00110 -0.00258 -0.03496 -0.03746 1.08472 D53 -3.03446 -0.00068 0.00036 -0.05275 -0.05235 -3.08682 D54 -1.00479 -0.00059 0.00033 -0.04619 -0.04580 -1.05059 D55 -0.93198 -0.00151 -0.00475 -0.01493 -0.01956 -0.95153 D56 1.19456 -0.00109 -0.00181 -0.03271 -0.03445 1.16011 D57 -3.05895 -0.00099 -0.00184 -0.02616 -0.02790 -3.08685 D58 -3.12223 -0.00009 0.00076 0.00969 0.01045 -3.11178 D59 -0.99569 0.00033 0.00370 -0.00809 -0.00445 -1.00014 D60 1.03398 0.00043 0.00367 -0.00153 0.00210 1.03608 D61 -0.00020 -0.00011 0.00208 -0.00437 -0.00226 -0.00246 D62 2.10379 0.00049 0.00253 -0.01043 -0.00789 2.09590 D63 -2.10156 0.00038 0.00259 -0.01190 -0.00931 -2.11088 D64 -2.10300 -0.00061 -0.00023 0.00564 0.00543 -2.09757 D65 0.00098 -0.00001 0.00022 -0.00042 -0.00020 0.00078 D66 2.07882 -0.00013 0.00028 -0.00190 -0.00162 2.07720 D67 2.10107 -0.00054 -0.00114 0.01018 0.00905 2.11012 D68 -2.07813 0.00006 -0.00070 0.00413 0.00342 -2.07471 D69 -0.00030 -0.00005 -0.00064 0.00265 0.00200 0.00170 D70 -1.06063 0.00019 -0.00207 0.01376 0.01157 -1.04906 D71 -1.10591 0.00043 0.00220 0.01870 0.02095 -1.08496 D72 0.93044 0.00130 0.00112 0.02264 0.02360 0.95403 D73 3.11592 -0.00004 -0.00771 0.00678 -0.00117 3.11475 D74 3.09073 0.00012 -0.00302 0.02961 0.02658 3.11731 D75 3.04546 0.00037 0.00124 0.03454 0.03597 3.08142 D76 -1.20139 0.00124 0.00016 0.03849 0.03861 -1.16277 D77 0.98410 -0.00010 -0.00866 0.02263 0.01385 0.99794 D78 1.06746 -0.00008 -0.00221 0.01892 0.01666 1.08412 D79 1.02219 0.00017 0.00205 0.02386 0.02604 1.04823 D80 3.05853 0.00104 0.00097 0.02780 0.02869 3.08722 D81 -1.03917 -0.00030 -0.00785 0.01195 0.00392 -1.03525 D82 1.05009 -0.00020 0.00071 -0.01845 -0.01777 1.03232 D83 -2.01555 -0.00012 0.00736 -0.06989 -0.06253 -2.07807 D84 1.50314 -0.00095 -0.00460 -0.01364 -0.01813 1.48501 D85 -1.56249 -0.00086 0.00205 -0.06508 -0.06289 -1.62538 D86 -0.97208 -0.00210 -0.00302 -0.02445 -0.02741 -0.99949 D87 2.24547 -0.00202 0.00362 -0.07589 -0.07217 2.17330 D88 -3.12539 -0.00093 0.00733 -0.01938 -0.01219 -3.13758 D89 0.09216 -0.00084 0.01398 -0.07082 -0.05694 0.03522 Item Value Threshold Converged? Maximum Force 0.004366 0.000450 NO RMS Force 0.000928 0.000300 NO Maximum Displacement 0.121503 0.001800 NO RMS Displacement 0.022523 0.001200 NO Predicted change in Energy=-9.235560D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.447890 0.773348 -0.830878 2 6 0 -0.453353 -0.781052 -0.824462 3 6 0 -2.318627 0.005323 0.300368 4 1 0 -3.384784 0.005830 0.040374 5 1 0 -2.213901 0.011743 1.399565 6 8 0 -1.699499 1.143218 -0.265637 7 8 0 -1.703641 -1.142687 -0.248234 8 1 0 -0.425543 1.163424 -1.858119 9 1 0 -0.429820 -1.188178 -1.840856 10 6 0 1.987709 0.667748 -0.691390 11 6 0 0.772369 1.293233 -0.041824 12 6 0 0.682757 0.781099 1.418336 13 6 0 0.688345 -0.772288 1.423826 14 6 0 0.778235 -1.298185 -0.035038 15 6 0 1.989958 -0.672147 -0.691229 16 1 0 2.769016 1.274597 -1.140936 17 1 0 0.800467 2.386941 -0.069335 18 1 0 1.536470 1.170650 1.985740 19 1 0 1.543363 -1.154991 1.993947 20 1 0 0.810602 -2.389550 -0.046823 21 1 0 2.770148 -1.276976 -1.145476 22 1 0 -0.215816 -1.173908 1.893771 23 1 0 -0.222941 1.180070 1.886712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554423 0.000000 3 C 2.317161 2.315788 0.000000 4 H 3.158086 3.156012 1.097400 0.000000 5 H 2.945117 2.945225 1.104194 1.793990 0.000000 6 O 1.422261 2.359657 1.413678 2.056083 2.077918 7 O 2.363805 1.423390 1.413188 2.056363 2.075648 8 H 1.099037 2.202318 3.095808 3.701541 3.890642 9 H 2.206347 1.095154 3.094653 3.700877 3.888841 10 C 2.441875 2.841745 4.468435 5.462352 4.738772 11 C 1.543347 2.533293 3.366015 4.352709 3.554944 12 C 2.517417 2.959933 3.295449 4.364024 2.997146 13 C 2.960356 2.521576 3.302834 4.371473 3.006380 14 C 2.535349 1.551588 3.376712 4.363126 3.567475 15 C 2.837616 2.449363 4.472822 5.466512 4.744635 16 H 3.270455 3.835298 5.438063 6.393318 5.733970 17 H 2.177620 3.489765 3.941767 4.816436 4.109215 18 H 3.468267 3.958001 4.365803 5.418486 3.968872 19 H 3.957678 3.474210 4.373729 5.426839 3.978893 20 H 3.493203 2.188509 3.955760 4.831843 4.123817 21 H 3.828651 3.277186 5.443380 6.398048 5.742715 22 H 3.356989 2.756728 2.889867 3.856062 2.375363 23 H 2.757050 3.354036 2.878961 3.845134 2.359284 6 7 8 9 10 6 O 0.000000 7 O 2.285975 0.000000 8 H 2.039453 3.089242 0.000000 9 H 3.086877 2.039886 2.351669 0.000000 10 C 3.742037 4.135230 2.725937 3.257328 0.000000 11 C 2.486509 3.479503 2.179626 3.292291 1.513347 12 C 2.939735 3.489026 3.479893 3.967141 2.483282 13 C 3.496462 2.941866 3.969746 3.475831 2.869876 14 C 3.486086 2.495865 3.291234 2.175426 2.399691 15 C 4.133857 3.749711 3.250477 2.728234 1.339897 16 H 4.555331 5.161865 3.275961 4.097280 1.086646 17 H 2.799145 4.331379 2.489948 4.175329 2.179936 18 H 3.942201 4.565139 4.315646 4.906446 2.761078 19 H 4.572050 3.945955 4.908161 4.312803 3.275798 20 H 4.339233 2.813655 4.175221 2.490079 3.338880 21 H 5.158411 4.564851 4.083608 3.275856 2.144845 22 H 3.497632 2.608214 4.425356 3.740780 3.863971 23 H 2.610401 3.485064 3.750345 4.421105 3.434539 11 12 13 14 15 11 C 0.000000 12 C 1.549960 0.000000 13 C 2.534081 1.553407 0.000000 14 C 2.591434 2.538668 1.553361 0.000000 15 C 2.401452 2.875928 2.485494 1.513533 0.000000 16 H 2.279254 3.338546 3.885478 3.435903 2.144524 17 H 1.094415 2.192202 3.496117 3.685353 3.340608 18 H 2.170229 1.096597 2.193188 3.279270 3.281420 19 H 3.276064 2.195544 1.096611 2.173179 2.764553 20 H 3.682985 3.495147 2.189359 1.091908 2.180737 21 H 3.437317 3.894356 3.345135 2.280622 1.086671 22 H 3.287829 2.203525 1.095287 2.173450 3.435029 23 H 2.173177 1.094917 2.203726 3.291995 3.869550 16 17 18 19 20 16 H 0.000000 17 H 2.502164 0.000000 18 H 3.362452 2.498880 0.000000 19 H 4.151218 4.165850 2.325665 0.000000 20 H 4.296329 4.776555 4.163319 2.495159 0.000000 21 H 2.551578 4.296745 4.161412 3.372811 2.506926 22 H 4.910585 4.191213 2.928466 1.762131 2.509427 23 H 4.257629 2.515954 1.762221 2.929819 4.189148 21 22 23 21 H 0.000000 22 H 4.261880 0.000000 23 H 4.918316 2.353999 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 0.422338 -0.777573 -0.818398 2 6 0 0.425001 0.776845 -0.821390 3 6 0 2.298353 0.000619 0.297047 4 1 0 3.362947 0.000449 0.030723 5 1 0 2.200168 0.000654 1.396866 6 8 0 1.677954 -1.141781 -0.258392 7 8 0 1.678027 1.144192 -0.254801 8 1 0 0.394603 -1.173888 -1.843116 9 1 0 0.394691 1.177780 -1.840063 10 6 0 -2.012579 -0.675491 -0.665063 11 6 0 -0.792263 -1.294864 -0.018977 12 6 0 -0.694918 -0.773757 1.437508 13 6 0 -0.703308 0.779623 1.433661 14 6 0 -0.802820 1.296534 -0.027787 15 6 0 -2.017273 0.664375 -0.672970 16 1 0 -2.795433 -1.286442 -1.106285 17 1 0 -0.818528 -2.388767 -0.039724 18 1 0 -1.544534 -1.161399 2.012320 19 1 0 -1.555624 1.164232 2.006540 20 1 0 -0.837248 2.387748 -0.045962 21 1 0 -2.801249 1.265052 -1.126208 22 1 0 0.202892 1.185692 1.895789 23 1 0 0.214272 -1.168269 1.902886 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0129621 1.1835933 1.0850801 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 677.4747545969 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= 7.22D-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\mde14\Comp Labs Dec 16\Exercise 2 - thursday\Reactants\exo_b3lyp_optmin.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 0.002637 0.006312 0.000039 Ang= 0.78 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.584614137 A.U. after 11 cycles NFock= 11 Conv=0.79D-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 -0.001772199 -0.001708995 -0.005281253 2 6 0.002200888 -0.000685175 -0.001071856 3 6 0.002136206 0.000137201 -0.000078113 4 1 0.000451181 0.000004665 -0.000577131 5 1 0.000403455 0.000157121 -0.001033882 6 8 -0.004263969 0.001885822 0.001997829 7 8 -0.002720137 -0.001449022 0.001109580 8 1 0.000424687 0.000319905 0.003010365 9 1 -0.000457423 -0.000265502 0.000429254 10 6 0.000390482 -0.000838623 -0.001781651 11 6 0.002770380 0.002161467 0.000181981 12 6 0.001681842 0.000007210 0.002191586 13 6 0.000991036 -0.001009001 0.001215215 14 6 0.000105592 0.001430173 0.001343647 15 6 -0.000593309 0.000943217 -0.001433399 16 1 0.000660873 0.000045537 0.000733132 17 1 -0.000366810 -0.000087446 0.000156999 18 1 -0.001315480 0.000132880 -0.000584971 19 1 -0.001206120 0.000130618 -0.000611140 20 1 -0.000676105 -0.001371306 -0.000628595 21 1 0.000796387 -0.000062524 0.001103484 22 1 0.000257824 0.000007043 -0.000195345 23 1 0.000100718 0.000114736 -0.000195737 ------------------------------------------------------------------- Cartesian Forces: Max 0.005281253 RMS 0.001412036 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003185566 RMS 0.000613745 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= -8.53D-04 DEPred=-9.24D-04 R= 9.24D-01 TightC=F SS= 1.41D+00 RLast= 2.74D-01 DXNew= 4.3753D+00 8.2178D-01 Trust test= 9.24D-01 RLast= 2.74D-01 DXMaxT set to 2.60D+00 ITU= 1 1 1 0 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00655 0.00963 0.01360 0.01715 0.01814 Eigenvalues --- 0.02080 0.02140 0.02860 0.03109 0.03526 Eigenvalues --- 0.03685 0.04210 0.04422 0.04580 0.04748 Eigenvalues --- 0.05247 0.05390 0.05612 0.06735 0.06938 Eigenvalues --- 0.06973 0.07345 0.07472 0.07834 0.07953 Eigenvalues --- 0.08168 0.08795 0.09152 0.09629 0.09824 Eigenvalues --- 0.11044 0.11399 0.11729 0.12311 0.13131 Eigenvalues --- 0.15690 0.16004 0.16027 0.18587 0.21715 Eigenvalues --- 0.25529 0.26047 0.28352 0.29352 0.30371 Eigenvalues --- 0.31588 0.31769 0.32511 0.32718 0.32751 Eigenvalues --- 0.33119 0.33987 0.34747 0.34930 0.35349 Eigenvalues --- 0.35402 0.36187 0.36389 0.41264 0.42083 Eigenvalues --- 0.43113 0.44239 0.47716 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 RFO step: Lambda=-1.40713447D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.97767 0.02233 Iteration 1 RMS(Cart)= 0.00900986 RMS(Int)= 0.00010023 Iteration 2 RMS(Cart)= 0.00008907 RMS(Int)= 0.00004101 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004101 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93743 0.00129 0.00062 -0.00635 -0.00576 2.93168 R2 2.68768 0.00301 0.00016 0.00513 0.00530 2.69298 R3 2.07688 -0.00233 -0.00010 -0.00367 -0.00370 2.07318 R4 2.91650 0.00319 0.00011 0.02849 0.02859 2.94510 R5 2.68982 0.00169 0.00012 0.00337 0.00349 2.69331 R6 2.06954 -0.00049 0.00017 -0.00086 -0.00068 2.06887 R7 2.93208 0.00061 0.00029 -0.01115 -0.01082 2.92126 R8 2.07379 -0.00030 0.00000 -0.00146 -0.00145 2.07233 R9 2.08662 -0.00099 -0.00002 -0.00316 -0.00318 2.08345 R10 2.67146 -0.00090 0.00006 -0.00121 -0.00116 2.67031 R11 2.67054 -0.00034 0.00011 -0.00022 -0.00012 2.67042 R12 4.11890 -0.00023 -0.00086 -0.00563 -0.00653 4.11236 R13 4.11096 0.00026 0.00025 -0.02281 -0.02255 4.08841 R14 4.70557 -0.00005 0.00024 -0.05475 -0.05456 4.65101 R15 2.85981 0.00112 0.00000 0.00118 0.00119 2.86100 R16 2.53204 -0.00022 0.00004 -0.00074 -0.00067 2.53137 R17 2.05346 0.00020 0.00000 0.00051 0.00050 2.05397 R18 2.92900 0.00129 -0.00014 0.00450 0.00435 2.93335 R19 2.06814 -0.00010 0.00000 -0.00044 -0.00044 2.06771 R20 2.93551 0.00065 -0.00016 0.00329 0.00313 2.93864 R21 2.07227 -0.00128 -0.00001 -0.00290 -0.00291 2.06936 R22 2.06909 -0.00012 0.00004 -0.00013 -0.00009 2.06900 R23 2.93543 0.00045 -0.00009 0.00162 0.00152 2.93695 R24 2.07229 -0.00130 0.00000 -0.00312 -0.00312 2.06917 R25 2.06979 -0.00030 0.00003 -0.00029 -0.00026 2.06953 R26 2.86016 0.00099 -0.00004 0.00156 0.00155 2.86171 R27 2.06341 0.00125 0.00002 0.00259 0.00265 2.06605 R28 2.05351 0.00015 0.00000 0.00028 0.00029 2.05380 A1 1.82898 0.00021 0.00000 0.00463 0.00463 1.83361 A2 1.93783 0.00126 0.00086 0.01397 0.01474 1.95258 A3 1.91508 -0.00048 -0.00004 -0.00284 -0.00292 1.91216 A4 1.87240 -0.00018 0.00008 0.00535 0.00530 1.87771 A5 1.98777 0.00026 -0.00020 0.00123 0.00101 1.98879 A6 1.83260 -0.00010 -0.00006 0.00060 0.00053 1.83313 A7 1.94748 0.00010 0.00037 0.01008 0.01045 1.95793 A8 1.90985 0.00006 -0.00018 0.00306 0.00288 1.91273 A9 1.87563 -0.00016 0.00019 -0.00092 -0.00077 1.87487 A10 1.98950 0.00002 -0.00021 -0.00311 -0.00333 1.98618 A11 1.90497 0.00062 0.00015 0.00433 0.00447 1.90944 A12 1.90737 -0.00092 -0.00019 -0.00410 -0.00428 1.90309 A13 1.90836 -0.00077 -0.00020 -0.00329 -0.00348 1.90488 A14 1.93088 -0.00075 0.00000 -0.00312 -0.00312 1.92776 A15 1.92825 -0.00059 -0.00004 -0.00064 -0.00067 1.92758 A16 1.88374 0.00240 0.00027 0.00671 0.00698 1.89073 A17 1.91261 -0.00156 -0.00005 -0.00837 -0.00841 1.90421 A18 1.91030 -0.00094 -0.00001 -0.00558 -0.00559 1.90471 A19 1.07174 0.00033 0.00003 0.01030 0.01032 1.08206 A20 1.99831 -0.00025 0.00003 -0.00189 -0.00187 1.99644 A21 2.12254 0.00024 0.00002 0.00167 0.00149 2.12403 A22 2.16193 0.00002 -0.00011 0.00109 0.00078 2.16271 A23 1.85073 -0.00003 -0.00034 -0.00008 -0.00044 1.85029 A24 1.90141 0.00004 -0.00024 -0.00048 -0.00068 1.90073 A25 1.92206 0.00001 -0.00028 0.00063 0.00033 1.92239 A26 1.62991 0.00052 -0.00021 0.00198 0.00183 1.63174 A27 2.39436 -0.00037 -0.00006 0.00315 0.00302 2.39738 A28 1.62350 0.00005 -0.00061 -0.00299 -0.00357 1.61993 A29 1.89043 -0.00023 0.00060 -0.00421 -0.00362 1.88682 A30 1.96236 0.00026 0.00016 0.00464 0.00481 1.96717 A31 1.93411 -0.00006 0.00006 -0.00065 -0.00058 1.93353 A32 1.91085 -0.00007 0.00000 -0.00049 -0.00049 1.91036 A33 1.90187 -0.00013 0.00000 0.00057 0.00056 1.90243 A34 1.90754 -0.00009 -0.00017 -0.00202 -0.00218 1.90536 A35 1.92901 0.00037 0.00027 0.00392 0.00419 1.93320 A36 1.94534 0.00004 -0.00006 -0.00114 -0.00120 1.94413 A37 1.86836 -0.00012 -0.00004 -0.00086 -0.00091 1.86745 A38 1.91287 0.00014 0.00014 -0.00145 -0.00131 1.91156 A39 1.93224 -0.00004 0.00026 -0.00049 -0.00025 1.93199 A40 1.94467 0.00016 -0.00008 0.00116 0.00109 1.94576 A41 1.90180 -0.00002 -0.00010 0.00065 0.00055 1.90235 A42 1.90349 -0.00020 -0.00016 0.00032 0.00016 1.90365 A43 1.86775 -0.00005 -0.00007 -0.00014 -0.00020 1.86754 A44 1.89554 0.00066 -0.00026 0.00731 0.00705 1.90259 A45 1.85150 0.00007 -0.00037 0.00353 0.00315 1.85465 A46 1.92961 -0.00059 -0.00001 -0.01455 -0.01454 1.91507 A47 2.38962 0.00048 -0.00024 0.01156 0.01133 2.40095 A48 1.63462 0.00020 -0.00036 0.00277 0.00236 1.63698 A49 1.88964 -0.00041 0.00058 -0.00352 -0.00296 1.88668 A50 1.92862 0.00010 -0.00018 0.00703 0.00687 1.93550 A51 1.96602 0.00019 0.00022 0.00049 0.00068 1.96669 A52 1.99581 0.00054 0.00001 0.00173 0.00174 1.99755 A53 2.16246 -0.00032 -0.00008 -0.00056 -0.00086 2.16160 A54 2.12446 -0.00021 0.00002 -0.00023 -0.00043 2.12403 D1 -0.00645 0.00020 -0.00003 0.00359 0.00358 -0.00287 D2 2.02011 0.00000 0.00035 0.00780 0.00817 2.02829 D3 -2.14867 0.00020 0.00035 0.00527 0.00566 -2.14301 D4 -2.02250 -0.00030 -0.00055 -0.01189 -0.01250 -2.03500 D5 0.00407 -0.00050 -0.00018 -0.00768 -0.00790 -0.00384 D6 2.11847 -0.00030 -0.00018 -0.01021 -0.01042 2.10805 D7 2.13441 0.00037 -0.00029 0.00627 0.00595 2.14036 D8 -2.12221 0.00017 0.00008 0.01049 0.01055 -2.11167 D9 -0.00781 0.00037 0.00008 0.00796 0.00803 0.00022 D10 0.19486 -0.00039 -0.00027 -0.00032 -0.00062 0.19424 D11 2.25591 0.00107 0.00075 0.02046 0.02121 2.27712 D12 -1.89813 -0.00008 -0.00011 -0.00060 -0.00068 -1.89881 D13 0.98261 -0.00023 0.00018 -0.00687 -0.00665 0.97596 D14 -1.04862 0.00004 -0.00023 -0.00169 -0.00188 -1.05050 D15 3.10996 0.00008 0.00002 -0.00097 -0.00093 3.10903 D16 3.02632 -0.00013 0.00003 -0.00219 -0.00216 3.02416 D17 0.99509 0.00014 -0.00038 0.00300 0.00261 0.99770 D18 -1.12951 0.00017 -0.00013 0.00372 0.00356 -1.12595 D19 -0.18408 0.00005 0.00032 -0.00578 -0.00544 -0.18953 D20 -2.25957 0.00006 -0.00017 -0.01726 -0.01741 -2.27697 D21 1.90585 0.00008 -0.00004 -0.00337 -0.00342 1.90243 D22 2.51158 0.00042 -0.00004 0.00699 0.00690 2.51848 D23 -1.77149 0.00025 0.00020 0.01248 0.01265 -1.75884 D24 1.05532 -0.00021 0.00003 -0.00348 -0.00348 1.05184 D25 -0.97252 -0.00009 -0.00033 -0.00477 -0.00515 -0.97767 D26 -3.10910 -0.00003 -0.00036 0.00085 0.00044 -3.10867 D27 -0.99048 -0.00014 0.00035 -0.00438 -0.00403 -0.99452 D28 -3.01832 -0.00002 -0.00001 -0.00567 -0.00570 -3.02402 D29 1.12828 0.00004 -0.00005 -0.00005 -0.00012 1.12816 D30 -2.39084 0.00004 0.00063 -0.00194 -0.00131 -2.39214 D31 1.79446 0.00033 0.00057 -0.00273 -0.00217 1.79228 D32 -0.31710 -0.00001 0.00044 -0.00431 -0.00388 -0.32097 D33 2.38514 0.00015 -0.00063 0.00459 0.00395 2.38909 D34 -1.80116 0.00006 -0.00060 0.00745 0.00685 -1.79431 D35 0.31203 0.00030 -0.00045 0.00747 0.00703 0.31906 D36 2.25599 -0.00008 -0.00007 0.00276 0.00260 2.25860 D37 -1.03031 -0.00001 -0.00034 0.00405 0.00367 -1.02663 D38 -1.47927 0.00014 -0.00062 -0.00132 -0.00188 -1.48115 D39 1.00831 -0.00010 -0.00050 0.00140 0.00090 1.00921 D40 -3.13169 -0.00016 0.00012 0.00066 0.00078 -3.13091 D41 2.08181 0.00042 -0.00142 0.03589 0.03443 2.11624 D42 1.63285 0.00057 -0.00170 0.03052 0.02888 1.66172 D43 -2.16276 0.00034 -0.00158 0.03323 0.03165 -2.13110 D44 -0.01957 0.00028 -0.00096 0.03250 0.03154 0.01197 D45 -0.00466 0.00022 -0.00001 0.00456 0.00456 -0.00010 D46 3.10496 0.00061 -0.00103 0.03755 0.03651 3.14147 D47 -3.11602 -0.00023 0.00109 -0.02810 -0.02699 3.14018 D48 -0.00640 0.00016 0.00007 0.00489 0.00496 -0.00144 D49 1.05413 -0.00024 0.00023 -0.01023 -0.01001 1.04413 D50 -3.11741 0.00009 0.00056 -0.00538 -0.00482 -3.12223 D51 -1.08119 -0.00019 0.00041 -0.00722 -0.00681 -1.08800 D52 1.08472 0.00014 0.00084 -0.00713 -0.00627 1.07845 D53 -3.08682 0.00047 0.00117 -0.00227 -0.00108 -3.08790 D54 -1.05059 0.00020 0.00102 -0.00412 -0.00308 -1.05367 D55 -0.95153 -0.00010 0.00044 -0.00764 -0.00722 -0.95875 D56 1.16011 0.00023 0.00077 -0.00279 -0.00203 1.15808 D57 -3.08685 -0.00005 0.00062 -0.00463 -0.00402 -3.09087 D58 -3.11178 -0.00024 -0.00023 -0.01017 -0.01041 -3.12219 D59 -1.00014 0.00009 0.00010 -0.00532 -0.00522 -1.00536 D60 1.03608 -0.00018 -0.00005 -0.00716 -0.00721 1.02887 D61 -0.00246 -0.00002 0.00005 0.00564 0.00568 0.00323 D62 2.09590 0.00002 0.00018 0.00519 0.00536 2.10126 D63 -2.11088 0.00004 0.00021 0.00545 0.00565 -2.10522 D64 -2.09757 -0.00005 -0.00012 0.00280 0.00267 -2.09490 D65 0.00078 -0.00001 0.00000 0.00235 0.00235 0.00314 D66 2.07720 0.00001 0.00004 0.00261 0.00264 2.07984 D67 2.11012 -0.00016 -0.00020 0.00204 0.00184 2.11196 D68 -2.07471 -0.00012 -0.00008 0.00160 0.00152 -2.07319 D69 0.00170 -0.00010 -0.00004 0.00185 0.00181 0.00351 D70 -1.04906 -0.00029 -0.00026 -0.00705 -0.00730 -1.05636 D71 -1.08496 -0.00030 -0.00047 -0.01146 -0.01196 -1.09691 D72 0.95403 -0.00007 -0.00053 -0.00096 -0.00148 0.95255 D73 3.11475 -0.00004 0.00003 0.00185 0.00184 3.11659 D74 3.11731 -0.00031 -0.00059 -0.00595 -0.00653 3.11079 D75 3.08142 -0.00032 -0.00080 -0.01036 -0.01119 3.07024 D76 -1.16277 -0.00010 -0.00086 0.00014 -0.00071 -1.16348 D77 0.99794 -0.00007 -0.00031 0.00295 0.00261 1.00055 D78 1.08412 -0.00013 -0.00037 -0.00633 -0.00668 1.07744 D79 1.04823 -0.00014 -0.00058 -0.01074 -0.01134 1.03689 D80 3.08722 0.00008 -0.00064 -0.00023 -0.00086 3.08636 D81 -1.03525 0.00011 -0.00009 0.00257 0.00246 -1.03279 D82 1.03232 0.00031 0.00040 0.00155 0.00194 1.03426 D83 -2.07807 -0.00007 0.00140 -0.03063 -0.02924 -2.10731 D84 1.48501 0.00018 0.00041 0.00648 0.00687 1.49189 D85 -1.62538 -0.00020 0.00140 -0.02570 -0.02430 -1.64968 D86 -0.99949 -0.00030 0.00061 -0.00702 -0.00642 -1.00591 D87 2.17330 -0.00068 0.00161 -0.03920 -0.03759 2.13570 D88 -3.13758 -0.00026 0.00027 -0.01376 -0.01349 3.13212 D89 0.03522 -0.00064 0.00127 -0.04594 -0.04467 -0.00945 Item Value Threshold Converged? Maximum Force 0.003186 0.000450 NO RMS Force 0.000614 0.000300 NO Maximum Displacement 0.048050 0.001800 NO RMS Displacement 0.009008 0.001200 NO Predicted change in Energy=-2.269796D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.460089 0.770510 -0.835022 2 6 0 -0.457108 -0.780846 -0.827862 3 6 0 -2.319398 -0.002620 0.301130 4 1 0 -3.385735 -0.005735 0.045170 5 1 0 -2.205983 0.004406 1.397772 6 8 0 -1.712708 1.140960 -0.265354 7 8 0 -1.706972 -1.150207 -0.251049 8 1 0 -0.427114 1.174616 -1.854431 9 1 0 -0.426585 -1.198785 -1.839284 10 6 0 1.988037 0.668986 -0.696610 11 6 0 0.775122 1.298274 -0.044722 12 6 0 0.692956 0.785275 1.418016 13 6 0 0.686816 -0.769769 1.421946 14 6 0 0.769675 -1.293204 -0.039077 15 6 0 1.985027 -0.670552 -0.693668 16 1 0 2.784305 1.272705 -1.124228 17 1 0 0.800649 2.391824 -0.071780 18 1 0 1.549780 1.171539 1.979978 19 1 0 1.539126 -1.158655 1.988756 20 1 0 0.792377 -2.386056 -0.061066 21 1 0 2.778485 -1.278669 -1.120049 22 1 0 -0.218825 -1.166088 1.893217 23 1 0 -0.208213 1.189355 1.890616 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551376 0.000000 3 C 2.312056 2.312658 0.000000 4 H 3.152253 3.152751 1.096631 0.000000 5 H 2.936056 2.937454 1.102513 1.794839 0.000000 6 O 1.425065 2.363533 1.413065 2.051915 2.073900 7 O 2.363239 1.425237 1.413126 2.053243 2.073826 8 H 1.097079 2.208749 3.100495 3.708794 3.887234 9 H 2.210835 1.094796 3.097568 3.705551 3.884901 10 C 2.454137 2.845694 4.472197 5.466527 4.734755 11 C 1.558479 2.540559 3.374611 4.361336 3.555541 12 C 2.530990 2.969739 3.307943 4.375628 3.002334 13 C 2.963403 2.523950 3.298799 4.366341 2.994699 14 C 2.530764 1.545862 3.365074 4.351104 3.550052 15 C 2.841696 2.448304 4.468091 5.461954 4.732257 16 H 3.295745 3.848593 5.450311 6.408689 5.733415 17 H 2.191040 3.495633 3.950585 4.825741 4.110861 18 H 3.482043 3.965271 4.378096 5.430356 3.975792 19 H 3.961346 3.472899 4.367231 5.418580 3.965831 20 H 3.483043 2.173911 3.936381 4.809764 4.102765 21 H 3.843012 3.286679 5.443938 6.401227 5.729802 22 H 3.354386 2.758526 2.881112 3.845908 2.358881 23 H 2.769111 3.366566 2.899030 3.864008 2.374465 6 7 8 9 10 6 O 0.000000 7 O 2.291220 0.000000 8 H 2.044273 3.100592 0.000000 9 H 3.099319 2.040647 2.373450 0.000000 10 C 3.755564 4.142593 2.725650 3.259551 0.000000 11 C 2.502544 3.492624 2.176168 3.301493 1.513977 12 C 2.957611 3.505926 3.480668 3.974905 2.482419 13 C 3.500798 2.945143 3.969398 3.472656 2.872537 14 C 3.484047 2.489811 3.289065 2.163493 2.401447 15 C 4.139840 3.749245 3.251221 2.721643 1.339545 16 H 4.580191 5.177308 3.294849 4.114534 1.086912 17 H 2.814088 4.343534 2.483312 4.186006 2.183685 18 H 3.960591 4.579784 4.314025 4.910318 2.758397 19 H 4.576425 3.943850 4.907172 4.303431 3.279174 20 H 4.330939 2.794666 4.169137 2.461207 3.341676 21 H 5.172613 4.570666 4.102900 3.285750 2.144171 22 H 3.494794 2.610117 4.423476 3.738422 3.865869 23 H 2.629459 3.508071 3.751468 4.434305 3.433372 11 12 13 14 15 11 C 0.000000 12 C 1.552264 0.000000 13 C 2.536872 1.555061 0.000000 14 C 2.591490 2.539504 1.554168 0.000000 15 C 2.400266 2.871949 2.484153 1.514353 0.000000 16 H 2.280965 3.327813 3.879970 3.438049 2.144873 17 H 1.094183 2.193648 3.498550 3.685304 3.341803 18 H 2.171536 1.095057 2.196539 3.280260 3.275840 19 H 3.279518 2.195589 1.094960 2.173077 2.762692 20 H 3.684407 3.500701 2.196100 1.093309 2.183015 21 H 3.436630 3.879571 3.331036 2.281235 1.086822 22 H 3.288863 2.205669 1.095149 2.174178 3.434311 23 H 2.173556 1.094869 2.204291 3.292884 3.866275 16 17 18 19 20 16 H 0.000000 17 H 2.508977 0.000000 18 H 3.342212 2.502001 0.000000 19 H 4.141576 4.170979 2.330236 0.000000 20 H 4.299376 4.777900 4.170852 2.503182 0.000000 21 H 2.551385 4.299213 4.138044 3.348893 2.508461 22 H 4.906270 4.190380 2.932575 1.760561 2.515964 23 H 4.248694 2.512913 1.760353 2.928478 4.194498 21 22 23 21 H 0.000000 22 H 4.251625 0.000000 23 H 4.906691 2.355469 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 0.429283 -0.771009 -0.826136 2 6 0 0.431993 0.780333 -0.816324 3 6 0 2.296031 -0.006609 0.303706 4 1 0 3.361317 -0.006939 0.043388 5 1 0 2.187076 -0.015105 1.400790 6 8 0 1.682860 -1.146997 -0.262234 7 8 0 1.685545 1.144148 -0.244006 8 1 0 0.390665 -1.173241 -1.846088 9 1 0 0.398860 1.200117 -1.826900 10 6 0 -2.017871 -0.660804 -0.677528 11 6 0 -0.804605 -1.295626 -0.031685 12 6 0 -0.714587 -0.785441 1.431576 13 6 0 -0.702756 0.769561 1.438128 14 6 0 -0.789676 1.295802 -0.021650 15 6 0 -2.009959 0.678707 -0.672318 16 1 0 -2.818079 -1.260884 -1.102909 17 1 0 -0.834233 -2.389028 -0.060499 18 1 0 -1.570510 -1.169547 1.996384 19 1 0 -1.551316 1.160575 2.009084 20 1 0 -0.808479 2.388766 -0.041686 21 1 0 -2.802929 1.290441 -1.094411 22 1 0 0.206246 1.161768 1.906360 23 1 0 0.187026 -1.193613 1.899793 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0105816 1.1806680 1.0822262 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 676.8996751557 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 7.25D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Exercise 2 - thursday\Reactants\exo_b3lyp_optmin.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 -0.003955 0.001431 0.002206 Ang= -0.54 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.584773380 A.U. after 10 cycles NFock= 10 Conv=0.93D-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 0.003547070 0.003361279 -0.001064166 2 6 0.000588437 -0.000793027 -0.001273232 3 6 0.000191657 -0.000029259 0.000128767 4 1 -0.000162663 -0.000093526 -0.000040410 5 1 0.000110888 0.000006216 -0.000046980 6 8 -0.000750765 -0.000037470 0.000138466 7 8 -0.001748825 0.000148610 0.000365991 8 1 -0.001058063 -0.000518824 0.001501328 9 1 -0.001100040 0.000707557 -0.000237833 10 6 -0.000127974 -0.000065065 -0.000378614 11 6 -0.001589776 -0.001192762 -0.001184914 12 6 -0.000000560 -0.000504646 0.000454350 13 6 0.000458193 -0.000129647 0.000319333 14 6 0.001917946 -0.000109035 0.001550392 15 6 0.000266457 0.000018812 -0.000544509 16 1 0.000182490 -0.000062653 0.000254078 17 1 -0.000471265 -0.000169486 -0.000257215 18 1 -0.000389176 0.000125333 -0.000107144 19 1 -0.000377761 -0.000240372 -0.000131147 20 1 0.000233256 -0.000543256 0.000438888 21 1 0.000235883 -0.000056345 0.000332765 22 1 0.000151087 0.000116865 -0.000128680 23 1 -0.000106495 0.000060699 -0.000089513 ------------------------------------------------------------------- Cartesian Forces: Max 0.003547070 RMS 0.000862214 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001486609 RMS 0.000322404 Search for a local minimum. Step number 15 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 DE= -1.59D-04 DEPred=-2.27D-04 R= 7.02D-01 TightC=F SS= 1.41D+00 RLast= 1.42D-01 DXNew= 4.3753D+00 4.2735D-01 Trust test= 7.02D-01 RLast= 1.42D-01 DXMaxT set to 2.60D+00 ITU= 1 1 1 1 0 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00661 0.00779 0.01455 0.01706 0.01925 Eigenvalues --- 0.02087 0.02135 0.02879 0.03145 0.03516 Eigenvalues --- 0.03773 0.04188 0.04417 0.04573 0.04803 Eigenvalues --- 0.05251 0.05548 0.05697 0.06720 0.06941 Eigenvalues --- 0.06966 0.07336 0.07459 0.07903 0.08109 Eigenvalues --- 0.08503 0.09079 0.09182 0.09660 0.09834 Eigenvalues --- 0.11030 0.11421 0.11786 0.12291 0.14599 Eigenvalues --- 0.15998 0.15998 0.16453 0.18839 0.21718 Eigenvalues --- 0.25638 0.26181 0.28373 0.29225 0.29778 Eigenvalues --- 0.30954 0.31615 0.32509 0.32529 0.32755 Eigenvalues --- 0.33119 0.33960 0.34484 0.34770 0.35349 Eigenvalues --- 0.35361 0.36278 0.36397 0.41233 0.41645 Eigenvalues --- 0.43091 0.43717 0.47693 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 RFO step: Lambda=-4.90575593D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.77871 0.27724 -0.05596 Iteration 1 RMS(Cart)= 0.00590198 RMS(Int)= 0.00002417 Iteration 2 RMS(Cart)= 0.00002235 RMS(Int)= 0.00001185 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001185 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93168 0.00092 -0.00028 0.00238 0.00208 2.93376 R2 2.69298 0.00074 -0.00158 0.00433 0.00275 2.69573 R3 2.07318 -0.00110 0.00106 -0.00394 -0.00288 2.07030 R4 2.94510 -0.00149 -0.00660 -0.00586 -0.01245 2.93264 R5 2.69331 0.00147 -0.00108 0.00450 0.00342 2.69673 R6 2.06887 -0.00064 -0.00028 0.00005 -0.00024 2.06862 R7 2.92126 0.00098 0.00167 0.01398 0.01564 2.93689 R8 2.07233 0.00017 0.00031 -0.00015 0.00017 2.07250 R9 2.08345 -0.00004 0.00074 -0.00137 -0.00063 2.08282 R10 2.67031 0.00013 0.00011 -0.00094 -0.00083 2.66948 R11 2.67042 -0.00008 -0.00026 -0.00091 -0.00117 2.66925 R12 4.11236 -0.00068 0.00359 -0.00311 0.00047 4.11283 R13 4.08841 0.00050 0.00437 0.01518 0.01955 4.10796 R14 4.65101 0.00086 0.01148 0.01319 0.02468 4.67568 R15 2.86100 0.00049 -0.00027 0.00163 0.00138 2.86238 R16 2.53137 0.00012 0.00004 -0.00085 -0.00079 2.53059 R17 2.05397 0.00000 -0.00010 0.00020 0.00010 2.05406 R18 2.93335 0.00047 -0.00061 0.00404 0.00343 2.93678 R19 2.06771 -0.00017 0.00009 -0.00052 -0.00043 2.06727 R20 2.93864 -0.00016 -0.00030 0.00097 0.00067 2.93931 R21 2.06936 -0.00032 0.00066 -0.00198 -0.00132 2.06804 R22 2.06900 0.00007 -0.00008 -0.00002 -0.00010 2.06890 R23 2.93695 -0.00024 -0.00010 -0.00061 -0.00071 2.93624 R24 2.06917 -0.00028 0.00068 -0.00197 -0.00128 2.06789 R25 2.06953 -0.00022 -0.00001 -0.00077 -0.00078 2.06875 R26 2.86171 0.00024 -0.00025 0.00104 0.00078 2.86249 R27 2.06605 0.00015 -0.00065 0.00205 0.00140 2.06745 R28 2.05380 0.00007 -0.00007 0.00027 0.00020 2.05400 A1 1.83361 -0.00018 -0.00104 -0.00004 -0.00107 1.83253 A2 1.95258 -0.00036 -0.00541 0.00112 -0.00429 1.94829 A3 1.91216 -0.00023 0.00076 -0.00116 -0.00042 1.91174 A4 1.87771 -0.00034 -0.00138 -0.00285 -0.00422 1.87349 A5 1.98879 0.00002 0.00028 -0.00071 -0.00042 1.98836 A6 1.83313 -0.00025 0.00002 -0.00081 -0.00080 1.83234 A7 1.95793 0.00008 -0.00324 0.00013 -0.00311 1.95482 A8 1.91273 0.00001 -0.00020 -0.00049 -0.00070 1.91204 A9 1.87487 -0.00010 -0.00030 -0.00240 -0.00271 1.87216 A10 1.98618 0.00016 0.00127 0.00141 0.00268 1.98886 A11 1.90944 0.00006 -0.00135 0.00164 0.00028 1.90972 A12 1.90309 0.00000 0.00142 -0.00109 0.00033 1.90342 A13 1.90488 -0.00018 0.00127 -0.00189 -0.00061 1.90427 A14 1.92776 -0.00006 0.00068 -0.00122 -0.00053 1.92723 A15 1.92758 -0.00003 0.00025 -0.00002 0.00024 1.92782 A16 1.89073 0.00021 -0.00223 0.00253 0.00028 1.89101 A17 1.90421 0.00021 0.00199 -0.00216 -0.00018 1.90402 A18 1.90471 -0.00002 0.00126 -0.00183 -0.00058 1.90413 A19 1.08206 0.00015 -0.00235 0.00022 -0.00214 1.07992 A20 1.99644 0.00018 0.00034 0.00027 0.00059 1.99703 A21 2.12403 -0.00002 -0.00039 0.00024 -0.00021 2.12383 A22 2.16271 -0.00017 0.00010 -0.00052 -0.00048 2.16223 A23 1.85029 0.00030 0.00095 0.00345 0.00442 1.85471 A24 1.90073 0.00032 0.00074 0.00106 0.00181 1.90254 A25 1.92239 -0.00055 0.00063 -0.00254 -0.00192 1.92047 A26 1.63174 0.00039 0.00012 0.00437 0.00450 1.63624 A27 2.39738 -0.00006 -0.00051 -0.00027 -0.00078 2.39660 A28 1.61993 -0.00019 0.00232 -0.00094 0.00137 1.62130 A29 1.88682 -0.00033 -0.00070 -0.00173 -0.00244 1.88438 A30 1.96717 0.00015 -0.00148 0.00208 0.00057 1.96774 A31 1.93353 0.00014 -0.00002 -0.00208 -0.00212 1.93141 A32 1.91036 0.00020 0.00010 0.00187 0.00196 1.91232 A33 1.90243 0.00000 -0.00012 -0.00078 -0.00091 1.90153 A34 1.90536 -0.00024 0.00091 -0.00187 -0.00096 1.90440 A35 1.93320 -0.00009 -0.00160 0.00161 0.00001 1.93321 A36 1.94413 0.00011 0.00043 0.00033 0.00077 1.94490 A37 1.86745 0.00001 0.00031 -0.00131 -0.00100 1.86645 A38 1.91156 -0.00012 -0.00005 -0.00245 -0.00251 1.90904 A39 1.93199 0.00035 -0.00059 0.00370 0.00311 1.93510 A40 1.94576 -0.00014 -0.00004 -0.00079 -0.00082 1.94494 A41 1.90235 -0.00013 0.00013 0.00099 0.00113 1.90348 A42 1.90365 0.00010 0.00035 -0.00092 -0.00057 1.90308 A43 1.86754 -0.00007 0.00021 -0.00048 -0.00027 1.86727 A44 1.90259 -0.00017 -0.00091 0.00031 -0.00059 1.90200 A45 1.85465 -0.00013 0.00022 -0.00002 0.00022 1.85488 A46 1.91507 0.00009 0.00324 -0.00114 0.00208 1.91716 A47 2.40095 -0.00043 -0.00190 -0.00219 -0.00407 2.39688 A48 1.63698 0.00009 0.00038 0.00269 0.00309 1.64007 A49 1.88668 0.00027 -0.00079 -0.00073 -0.00154 1.88514 A50 1.93550 -0.00015 -0.00107 0.00066 -0.00042 1.93508 A51 1.96669 0.00008 -0.00070 0.00089 0.00020 1.96689 A52 1.99755 -0.00029 -0.00042 -0.00018 -0.00062 1.99693 A53 2.16160 0.00017 0.00040 0.00023 0.00060 2.16220 A54 2.12403 0.00013 0.00004 -0.00005 -0.00003 2.12400 D1 -0.00287 0.00001 -0.00072 0.00087 0.00015 -0.00272 D2 2.02829 -0.00022 -0.00268 -0.00241 -0.00509 2.02320 D3 -2.14301 -0.00005 -0.00212 -0.00007 -0.00220 -2.14521 D4 -2.03500 0.00070 0.00415 0.00372 0.00789 -2.02711 D5 -0.00384 0.00047 0.00219 0.00045 0.00265 -0.00119 D6 2.10805 0.00064 0.00275 0.00279 0.00554 2.11359 D7 2.14036 -0.00020 -0.00058 -0.00064 -0.00122 2.13914 D8 -2.11167 -0.00042 -0.00255 -0.00392 -0.00646 -2.11813 D9 0.00022 -0.00025 -0.00199 -0.00158 -0.00357 -0.00335 D10 0.19424 0.00002 0.00082 0.00275 0.00357 0.19781 D11 2.27712 -0.00065 -0.00658 0.00263 -0.00396 2.27316 D12 -1.89881 0.00042 0.00043 0.00460 0.00504 -1.89377 D13 0.97596 0.00021 0.00103 0.00130 0.00234 0.97830 D14 -1.05050 0.00028 0.00099 0.00099 0.00198 -1.04852 D15 3.10903 0.00025 0.00016 0.00448 0.00465 3.11368 D16 3.02416 -0.00017 0.00042 0.00001 0.00044 3.02459 D17 0.99770 -0.00009 0.00037 -0.00030 0.00008 0.99778 D18 -1.12595 -0.00012 -0.00046 0.00319 0.00275 -1.12321 D19 -0.18953 -0.00003 0.00039 -0.00420 -0.00381 -0.19334 D20 -2.27697 0.00005 0.00427 -0.00276 0.00149 -2.27548 D21 1.90243 -0.00009 0.00087 -0.00455 -0.00368 1.89875 D22 2.51848 -0.00001 -0.00142 -0.00077 -0.00217 2.51631 D23 -1.75884 -0.00032 -0.00330 -0.00311 -0.00638 -1.76522 D24 1.05184 0.00022 0.00069 0.00188 0.00259 1.05442 D25 -0.97767 0.00006 0.00196 0.00259 0.00456 -0.97310 D26 -3.10867 -0.00002 0.00081 0.00218 0.00300 -3.10567 D27 -0.99452 0.00042 0.00002 0.00235 0.00238 -0.99214 D28 -3.02402 0.00026 0.00129 0.00306 0.00436 -3.01966 D29 1.12816 0.00018 0.00014 0.00265 0.00279 1.13096 D30 -2.39214 -0.00005 -0.00129 -0.00478 -0.00606 -2.39821 D31 1.79228 -0.00009 -0.00094 -0.00536 -0.00630 1.78598 D32 -0.32097 -0.00014 -0.00025 -0.00620 -0.00645 -0.32742 D33 2.38909 0.00012 0.00071 0.00597 0.00667 2.39577 D34 -1.79431 0.00006 0.00000 0.00678 0.00678 -1.78753 D35 0.31906 0.00009 -0.00042 0.00689 0.00646 0.32551 D36 2.25860 0.00016 -0.00040 0.00238 0.00199 2.26058 D37 -1.02663 -0.00037 0.00004 -0.00356 -0.00352 -1.03015 D38 -1.48115 -0.00001 0.00196 -0.00288 -0.00093 -1.48208 D39 1.00921 -0.00001 0.00106 -0.00141 -0.00036 1.00885 D40 -3.13091 0.00003 -0.00048 -0.00391 -0.00439 -3.13530 D41 2.11624 -0.00030 -0.00406 0.01366 0.00961 2.12584 D42 1.66172 0.00007 -0.00214 0.01434 0.01219 1.67391 D43 -2.13110 0.00006 -0.00304 0.01581 0.01276 -2.11834 D44 0.01197 0.00010 -0.00458 0.01332 0.00873 0.02070 D45 -0.00010 -0.00029 -0.00098 0.00012 -0.00086 -0.00096 D46 3.14147 -0.00016 -0.00550 0.01525 0.00977 -3.13194 D47 3.14018 -0.00036 0.00324 -0.01753 -0.01431 3.12587 D48 -0.00144 -0.00023 -0.00128 -0.00240 -0.00368 -0.00512 D49 1.04413 0.00038 0.00165 0.00635 0.00802 1.05214 D50 -3.12223 0.00040 -0.00033 0.00900 0.00867 -3.11356 D51 -1.08800 0.00027 0.00047 0.00595 0.00643 -1.08156 D52 1.07845 0.00020 -0.00071 0.00760 0.00689 1.08535 D53 -3.08790 0.00022 -0.00269 0.01025 0.00755 -3.08035 D54 -1.05367 0.00009 -0.00188 0.00720 0.00531 -1.04836 D55 -0.95875 0.00004 0.00050 0.00265 0.00317 -0.95558 D56 1.15808 0.00005 -0.00148 0.00530 0.00382 1.16190 D57 -3.09087 -0.00007 -0.00067 0.00225 0.00159 -3.08929 D58 -3.12219 -0.00001 0.00289 0.00258 0.00547 -3.11672 D59 -1.00536 0.00001 0.00091 0.00522 0.00613 -0.99924 D60 1.02887 -0.00012 0.00171 0.00217 0.00389 1.03276 D61 0.00323 0.00010 -0.00138 -0.00373 -0.00512 -0.00189 D62 2.10126 0.00008 -0.00163 -0.00174 -0.00337 2.09789 D63 -2.10522 0.00014 -0.00177 -0.00042 -0.00220 -2.10742 D64 -2.09490 0.00002 -0.00029 -0.00498 -0.00526 -2.10016 D65 0.00314 0.00001 -0.00053 -0.00299 -0.00352 -0.00038 D66 2.07984 0.00007 -0.00068 -0.00167 -0.00234 2.07750 D67 2.11196 0.00000 0.00010 -0.00461 -0.00451 2.10745 D68 -2.07319 -0.00001 -0.00014 -0.00262 -0.00277 -2.07596 D69 0.00351 0.00005 -0.00029 -0.00130 -0.00159 0.00192 D70 -1.05636 0.00026 0.00226 0.00483 0.00707 -1.04930 D71 -1.09691 0.00002 0.00382 0.00294 0.00676 -1.09015 D72 0.95255 0.00016 0.00165 0.00457 0.00620 0.95876 D73 3.11659 0.00035 -0.00047 0.00562 0.00513 3.12172 D74 3.11079 -0.00002 0.00293 0.00117 0.00410 3.11488 D75 3.07024 -0.00026 0.00449 -0.00072 0.00379 3.07403 D76 -1.16348 -0.00012 0.00232 0.00092 0.00323 -1.16025 D77 1.00055 0.00007 0.00020 0.00197 0.00216 1.00272 D78 1.07744 0.00008 0.00241 0.00171 0.00411 1.08155 D79 1.03689 -0.00016 0.00397 -0.00018 0.00380 1.04069 D80 3.08636 -0.00002 0.00180 0.00146 0.00324 3.08960 D81 -1.03279 0.00017 -0.00032 0.00251 0.00217 -1.03062 D82 1.03426 -0.00015 -0.00142 -0.00396 -0.00538 1.02888 D83 -2.10731 -0.00028 0.00297 -0.01873 -0.01576 -2.12306 D84 1.49189 -0.00033 -0.00254 -0.00525 -0.00777 1.48412 D85 -1.64968 -0.00046 0.00186 -0.02001 -0.01814 -1.66783 D86 -1.00591 -0.00002 -0.00011 -0.00395 -0.00405 -1.00996 D87 2.13570 -0.00015 0.00428 -0.01872 -0.01442 2.12128 D88 3.13212 -0.00008 0.00230 -0.00486 -0.00256 3.12956 D89 -0.00945 -0.00021 0.00670 -0.01962 -0.01293 -0.02238 Item Value Threshold Converged? Maximum Force 0.001487 0.000450 NO RMS Force 0.000322 0.000300 NO Maximum Displacement 0.022185 0.001800 NO RMS Displacement 0.005904 0.001200 NO Predicted change in Energy=-8.622622D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.459845 0.772660 -0.837953 2 6 0 -0.460409 -0.779798 -0.829782 3 6 0 -2.318883 0.003706 0.302860 4 1 0 -3.386839 0.002420 0.053343 5 1 0 -2.198541 0.011584 1.398422 6 8 0 -1.713251 1.145246 -0.267764 7 8 0 -1.713051 -1.145295 -0.252055 8 1 0 -0.433825 1.171097 -1.858155 9 1 0 -0.435978 -1.195267 -1.842248 10 6 0 1.987383 0.668036 -0.697571 11 6 0 0.770445 1.295291 -0.049537 12 6 0 0.688730 0.781464 1.414863 13 6 0 0.692359 -0.773932 1.422151 14 6 0 0.773807 -1.296197 -0.038970 15 6 0 1.988852 -0.671083 -0.692742 16 1 0 2.788649 1.273458 -1.113417 17 1 0 0.794497 2.388702 -0.074182 18 1 0 1.541427 1.174078 1.977346 19 1 0 1.546409 -1.159190 1.987504 20 1 0 0.798203 -2.389747 -0.061237 21 1 0 2.789310 -1.277704 -1.108310 22 1 0 -0.210576 -1.173924 1.894547 23 1 0 -0.215245 1.181656 1.885287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552479 0.000000 3 C 2.312740 2.313154 0.000000 4 H 3.155150 3.155276 1.096719 0.000000 5 H 2.933202 2.934668 1.102179 1.794819 0.000000 6 O 1.426521 2.364586 1.412627 2.051842 2.072889 7 O 2.364816 1.427049 1.412504 2.052337 2.073197 8 H 1.095556 2.205505 3.096164 3.706740 3.881236 9 H 2.209506 1.094669 3.095861 3.706117 3.881373 10 C 2.453483 2.846997 4.470584 5.467100 4.727164 11 C 1.551888 2.535700 3.366945 4.354895 3.543920 12 C 2.528731 2.965888 3.299575 4.367026 2.988197 13 C 2.971125 2.529843 3.305315 4.372209 2.995813 14 C 2.537802 1.554137 3.372140 4.359576 3.551231 15 C 2.846330 2.455500 4.472487 5.468848 4.730038 16 H 3.298392 3.853918 5.450228 6.411982 5.724834 17 H 2.183647 3.490718 3.939987 4.816034 4.096039 18 H 3.477374 3.962946 4.367569 5.418706 3.959028 19 H 3.967405 3.479706 4.373880 5.424690 3.967667 20 H 3.490958 2.183278 3.946823 4.821843 4.108219 21 H 3.851505 3.299418 5.452251 6.413499 5.729277 22 H 3.364205 2.764004 2.892272 3.855187 2.367187 23 H 2.764623 3.358422 2.883908 3.847808 2.353628 6 7 8 9 10 6 O 0.000000 7 O 2.290595 0.000000 8 H 2.041309 3.095424 0.000000 9 H 3.096519 2.040129 2.366419 0.000000 10 C 3.755950 4.144861 2.731717 3.264179 0.000000 11 C 2.497775 3.487868 2.176417 3.297294 1.514707 12 C 2.955179 3.501367 3.482039 3.972557 2.482285 13 C 3.510842 2.954128 3.976410 3.479506 2.872208 14 C 3.492628 2.500528 3.294746 2.173839 2.400986 15 C 4.145506 3.758080 3.259015 2.734215 1.339128 16 H 4.582431 5.182433 3.308996 4.126017 1.086964 17 H 2.805790 4.336885 2.484733 4.181503 2.184556 18 H 3.954020 4.576172 4.314244 4.910522 2.758647 19 H 4.584980 3.954731 4.913315 4.312558 3.277627 20 H 4.341224 2.809176 4.174497 2.474265 3.342021 21 H 5.181723 4.584971 4.116734 3.308767 2.144224 22 H 3.508870 2.620334 4.430772 3.743648 3.865607 23 H 2.623161 3.496620 3.749833 4.426398 3.433152 11 12 13 14 15 11 C 0.000000 12 C 1.554079 0.000000 13 C 2.540402 1.555417 0.000000 14 C 2.591512 2.537232 1.553792 0.000000 15 C 2.401011 2.870924 2.482789 1.514767 0.000000 16 H 2.281549 3.323238 3.874963 3.437608 2.144267 17 H 1.093953 2.193548 3.500242 3.685125 3.342362 18 H 2.171948 1.094360 2.196338 3.279791 3.276305 19 H 3.282702 2.197650 1.094281 2.173081 2.760023 20 H 3.685161 3.499633 2.196019 1.094049 2.184090 21 H 3.437603 3.875436 3.324788 2.281683 1.086931 22 H 3.292247 2.205083 1.094735 2.173120 3.432841 23 H 2.174406 1.094817 2.205122 3.289490 3.864831 16 17 18 19 20 16 H 0.000000 17 H 2.510064 0.000000 18 H 3.334404 2.498395 0.000000 19 H 4.132389 4.171745 2.333295 0.000000 20 H 4.299770 4.778468 4.172415 2.504281 0.000000 21 H 2.551167 4.300143 4.133971 3.338100 2.509483 22 H 4.902334 4.192657 2.930782 1.759504 2.514150 23 H 4.245472 2.513177 1.759099 2.931455 4.191771 21 22 23 21 H 0.000000 22 H 4.245849 0.000000 23 H 4.902797 2.355602 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 0.432927 -0.779777 -0.819180 2 6 0 0.431573 0.772688 -0.825638 3 6 0 2.294836 0.002167 0.308040 4 1 0 3.361943 0.002405 0.054909 5 1 0 2.178200 0.004470 1.404028 6 8 0 1.688715 -1.145440 -0.249751 7 8 0 1.685697 1.145145 -0.255624 8 1 0 0.403967 -1.187845 -1.835489 9 1 0 0.403206 1.178565 -1.841886 10 6 0 -2.013943 -0.676825 -0.671509 11 6 0 -0.794041 -1.296456 -0.021716 12 6 0 -0.708032 -0.768749 1.437493 13 6 0 -0.713586 0.786641 1.430137 14 6 0 -0.800616 1.295010 -0.035555 15 6 0 -2.017074 0.662277 -0.679293 16 1 0 -2.815847 -1.287118 -1.078918 17 1 0 -0.816805 -2.390080 -0.035976 18 1 0 -1.558334 -1.157085 2.006532 19 1 0 -1.566207 1.176167 1.994723 20 1 0 -0.826458 2.388271 -0.068042 21 1 0 -2.819689 1.263975 -1.097846 22 1 0 0.190435 1.192171 1.895686 23 1 0 0.198026 -1.163383 1.908605 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0108392 1.1791130 1.0808745 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 676.6577088053 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= 7.28D-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\mde14\Comp Labs Dec 16\Exercise 2 - thursday\Reactants\exo_b3lyp_optmin.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 0.005578 0.000395 -0.002068 Ang= 0.68 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.584854318 A.U. after 10 cycles NFock= 10 Conv=0.71D-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 0.001002938 0.000851148 -0.000917210 2 6 0.001667705 -0.001576790 0.000487705 3 6 0.000034917 0.000084026 0.000206954 4 1 -0.000092419 -0.000050884 -0.000021653 5 1 0.000025650 -0.000061092 0.000216868 6 8 -0.000420351 0.000100164 -0.000015549 7 8 -0.000205214 -0.000057615 0.000018699 8 1 -0.000303347 0.000221738 0.000823395 9 1 -0.000457043 0.000263257 0.000059844 10 6 0.000101339 0.000566550 -0.000026922 11 6 0.000256253 -0.000369860 0.000053089 12 6 -0.000098676 -0.000481529 0.000188169 13 6 -0.000476476 0.000541203 -0.000494321 14 6 -0.000474982 0.000310071 -0.000488358 15 6 -0.000240939 -0.000481454 -0.000250480 16 1 -0.000047544 -0.000021824 -0.000049389 17 1 -0.000129938 0.000043494 -0.000181117 18 1 0.000010204 0.000263094 0.000043997 19 1 0.000074308 -0.000178009 0.000021193 20 1 -0.000028530 0.000001690 0.000172781 21 1 0.000076888 0.000005364 0.000181432 22 1 -0.000149764 0.000042111 0.000043953 23 1 -0.000124981 -0.000014855 -0.000073078 ------------------------------------------------------------------- Cartesian Forces: Max 0.001667705 RMS 0.000422187 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000915256 RMS 0.000166461 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= -8.09D-05 DEPred=-8.62D-05 R= 9.39D-01 TightC=F SS= 1.41D+00 RLast= 7.07D-02 DXNew= 4.3753D+00 2.1218D-01 Trust test= 9.39D-01 RLast= 7.07D-02 DXMaxT set to 2.60D+00 ITU= 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00676 0.00787 0.01447 0.01696 0.01894 Eigenvalues --- 0.01960 0.02145 0.02888 0.03170 0.03473 Eigenvalues --- 0.03855 0.04136 0.04400 0.04585 0.04793 Eigenvalues --- 0.05238 0.05574 0.05740 0.06739 0.06942 Eigenvalues --- 0.06983 0.07329 0.07404 0.07884 0.08108 Eigenvalues --- 0.08838 0.08914 0.09533 0.09733 0.10743 Eigenvalues --- 0.11093 0.11482 0.11784 0.12670 0.14985 Eigenvalues --- 0.15987 0.15993 0.16492 0.18942 0.21888 Eigenvalues --- 0.25421 0.26191 0.28192 0.29402 0.29541 Eigenvalues --- 0.31098 0.31635 0.32512 0.32646 0.32771 Eigenvalues --- 0.33156 0.33992 0.34687 0.34783 0.35348 Eigenvalues --- 0.35355 0.36084 0.36423 0.40542 0.41556 Eigenvalues --- 0.43102 0.43916 0.48098 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 RFO step: Lambda=-1.20276492D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.00219 0.00040 -0.04119 0.03860 Iteration 1 RMS(Cart)= 0.00309000 RMS(Int)= 0.00001005 Iteration 2 RMS(Cart)= 0.00000510 RMS(Int)= 0.00000875 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000875 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93376 0.00068 0.00106 0.00277 0.00385 2.93761 R2 2.69573 0.00046 0.00030 0.00199 0.00229 2.69802 R3 2.07030 -0.00038 -0.00018 -0.00173 -0.00191 2.06839 R4 2.93264 -0.00033 0.00023 -0.00143 -0.00119 2.93145 R5 2.69673 0.00024 0.00023 0.00161 0.00184 2.69857 R6 2.06862 0.00000 0.00029 -0.00022 0.00008 2.06871 R7 2.93689 -0.00092 0.00051 -0.00584 -0.00533 2.93157 R8 2.07250 0.00010 0.00000 0.00017 0.00017 2.07267 R9 2.08282 0.00022 -0.00004 0.00029 0.00026 2.08307 R10 2.66948 0.00026 0.00009 0.00011 0.00020 2.66968 R11 2.66925 0.00018 0.00019 -0.00020 -0.00001 2.66924 R12 4.11283 -0.00034 -0.00150 0.00060 -0.00090 4.11193 R13 4.10796 -0.00022 0.00041 0.00322 0.00363 4.11159 R14 4.67568 -0.00002 0.00032 0.00702 0.00734 4.68302 R15 2.86238 0.00003 0.00001 0.00034 0.00034 2.86272 R16 2.53059 0.00058 0.00007 0.00080 0.00085 2.53144 R17 2.05406 -0.00003 -0.00001 -0.00004 -0.00004 2.05402 R18 2.93678 -0.00003 -0.00022 0.00065 0.00043 2.93721 R19 2.06727 0.00004 0.00001 0.00006 0.00007 2.06734 R20 2.93931 -0.00029 -0.00026 -0.00065 -0.00091 2.93840 R21 2.06804 0.00012 -0.00002 0.00012 0.00009 2.06813 R22 2.06890 0.00007 0.00007 -0.00011 -0.00004 2.06886 R23 2.93624 -0.00017 -0.00016 0.00006 -0.00010 2.93614 R24 2.06789 0.00013 -0.00001 0.00011 0.00011 2.06800 R25 2.06875 0.00013 0.00005 -0.00003 0.00002 2.06876 R26 2.86249 0.00000 -0.00006 0.00023 0.00017 2.86266 R27 2.06745 0.00002 0.00005 0.00034 0.00038 2.06784 R28 2.05400 -0.00002 0.00000 0.00000 0.00001 2.05401 A1 1.83253 -0.00011 0.00002 -0.00121 -0.00119 1.83134 A2 1.94829 0.00021 0.00151 0.00106 0.00258 1.95087 A3 1.91174 0.00001 -0.00009 -0.00018 -0.00026 1.91148 A4 1.87349 -0.00015 0.00015 -0.00247 -0.00232 1.87117 A5 1.98836 -0.00013 -0.00035 0.00041 0.00006 1.98842 A6 1.83234 -0.00006 -0.00010 -0.00085 -0.00095 1.83139 A7 1.95482 -0.00023 0.00066 -0.00303 -0.00238 1.95245 A8 1.91204 0.00000 -0.00030 0.00013 -0.00017 1.91187 A9 1.87216 -0.00004 0.00032 -0.00242 -0.00211 1.87005 A10 1.98886 -0.00013 -0.00037 -0.00040 -0.00077 1.98809 A11 1.90972 0.00000 0.00026 -0.00009 0.00017 1.90990 A12 1.90342 -0.00001 -0.00033 0.00065 0.00032 1.90374 A13 1.90427 -0.00009 -0.00035 -0.00029 -0.00064 1.90362 A14 1.92723 0.00009 -0.00001 0.00073 0.00072 1.92795 A15 1.92782 -0.00004 -0.00007 0.00001 -0.00006 1.92776 A16 1.89101 0.00004 0.00049 -0.00102 -0.00052 1.89049 A17 1.90402 0.00001 -0.00011 0.00079 0.00068 1.90471 A18 1.90413 0.00009 -0.00003 0.00070 0.00068 1.90480 A19 1.07992 -0.00036 0.00007 -0.00495 -0.00487 1.07504 A20 1.99703 -0.00012 0.00005 -0.00040 -0.00034 1.99669 A21 2.12383 0.00007 0.00004 0.00023 0.00032 2.12415 A22 2.16223 0.00005 -0.00018 0.00013 0.00000 2.16223 A23 1.85471 -0.00004 -0.00058 0.00078 0.00020 1.85491 A24 1.90254 -0.00021 -0.00040 -0.00121 -0.00162 1.90091 A25 1.92047 0.00002 -0.00049 0.00056 0.00008 1.92055 A26 1.63624 0.00013 -0.00035 0.00287 0.00252 1.63875 A27 2.39660 -0.00031 -0.00010 -0.00230 -0.00240 2.39420 A28 1.62130 -0.00006 -0.00106 -0.00010 -0.00116 1.62013 A29 1.88438 0.00016 0.00102 0.00017 0.00120 1.88557 A30 1.96774 -0.00001 0.00030 -0.00001 0.00031 1.96805 A31 1.93141 0.00008 0.00010 -0.00031 -0.00021 1.93121 A32 1.91232 -0.00003 0.00001 -0.00069 -0.00068 1.91164 A33 1.90153 -0.00007 0.00000 0.00037 0.00037 1.90190 A34 1.90440 -0.00002 -0.00030 -0.00150 -0.00180 1.90260 A35 1.93321 0.00013 0.00048 0.00225 0.00273 1.93593 A36 1.94490 0.00000 -0.00011 -0.00024 -0.00036 1.94454 A37 1.86645 -0.00001 -0.00008 -0.00021 -0.00029 1.86616 A38 1.90904 0.00026 0.00022 0.00091 0.00114 1.91018 A39 1.93510 -0.00008 0.00045 0.00052 0.00097 1.93607 A40 1.94494 -0.00004 -0.00014 -0.00034 -0.00049 1.94445 A41 1.90348 -0.00014 -0.00017 -0.00062 -0.00079 1.90269 A42 1.90308 -0.00006 -0.00027 -0.00020 -0.00047 1.90261 A43 1.86727 0.00005 -0.00012 -0.00032 -0.00043 1.86684 A44 1.90200 -0.00018 -0.00043 -0.00091 -0.00135 1.90065 A45 1.85488 0.00009 -0.00062 0.00134 0.00071 1.85559 A46 1.91716 0.00002 -0.00005 0.00070 0.00066 1.91782 A47 2.39688 -0.00023 -0.00040 -0.00252 -0.00293 2.39395 A48 1.64007 0.00009 -0.00061 0.00184 0.00123 1.64129 A49 1.88514 0.00003 0.00099 -0.00010 0.00090 1.88604 A50 1.93508 0.00003 -0.00030 -0.00089 -0.00118 1.93390 A51 1.96689 0.00000 0.00038 -0.00010 0.00028 1.96717 A52 1.99693 0.00000 0.00003 0.00008 0.00012 1.99705 A53 2.16220 0.00000 -0.00015 0.00001 -0.00010 2.16211 A54 2.12400 -0.00001 0.00003 -0.00014 -0.00007 2.12393 D1 -0.00272 0.00003 -0.00004 0.00082 0.00077 -0.00195 D2 2.02320 -0.00017 0.00061 -0.00406 -0.00345 2.01975 D3 -2.14521 0.00021 0.00061 0.00173 0.00235 -2.14287 D4 -2.02711 0.00016 -0.00097 0.00390 0.00293 -2.02417 D5 -0.00119 -0.00004 -0.00032 -0.00098 -0.00129 -0.00248 D6 2.11359 0.00035 -0.00032 0.00482 0.00450 2.11809 D7 2.13914 -0.00019 -0.00049 0.00049 0.00000 2.13913 D8 -2.11813 -0.00039 0.00016 -0.00439 -0.00423 -2.12235 D9 -0.00335 0.00000 0.00016 0.00141 0.00157 -0.00178 D10 0.19781 0.00002 -0.00047 0.00190 0.00143 0.19924 D11 2.27316 0.00013 0.00135 0.00133 0.00269 2.27585 D12 -1.89377 0.00015 -0.00018 0.00269 0.00251 -1.89126 D13 0.97830 0.00006 0.00029 -0.00144 -0.00115 0.97714 D14 -1.04852 0.00001 -0.00039 -0.00146 -0.00185 -1.05037 D15 3.11368 0.00003 0.00004 -0.00065 -0.00061 3.11307 D16 3.02459 -0.00015 0.00004 -0.00283 -0.00279 3.02180 D17 0.99778 -0.00021 -0.00065 -0.00284 -0.00349 0.99429 D18 -1.12321 -0.00018 -0.00021 -0.00204 -0.00225 -1.12546 D19 -0.19334 -0.00007 0.00054 -0.00326 -0.00272 -0.19606 D20 -2.27548 0.00024 -0.00033 0.00183 0.00150 -2.27398 D21 1.89875 -0.00018 -0.00009 -0.00390 -0.00399 1.89476 D22 2.51631 0.00026 -0.00006 0.00321 0.00314 2.51945 D23 -1.76522 0.00005 0.00037 -0.00084 -0.00047 -1.76570 D24 1.05442 -0.00004 0.00005 -0.00040 -0.00036 1.05406 D25 -0.97310 -0.00004 -0.00057 -0.00054 -0.00111 -0.97421 D26 -3.10567 -0.00011 -0.00062 -0.00164 -0.00226 -3.10793 D27 -0.99214 0.00011 0.00059 0.00084 0.00143 -0.99070 D28 -3.01966 0.00011 -0.00002 0.00070 0.00068 -3.01898 D29 1.13096 0.00004 -0.00007 -0.00040 -0.00047 1.13049 D30 -2.39821 0.00001 0.00107 -0.00343 -0.00236 -2.40057 D31 1.78598 -0.00004 0.00096 -0.00418 -0.00322 1.78276 D32 -0.32742 -0.00007 0.00074 -0.00399 -0.00326 -0.33068 D33 2.39577 0.00007 -0.00107 0.00457 0.00351 2.39927 D34 -1.78753 -0.00001 -0.00101 0.00429 0.00328 -1.78425 D35 0.32551 0.00011 -0.00075 0.00454 0.00379 0.32931 D36 2.26058 -0.00010 -0.00011 -0.00097 -0.00107 2.25951 D37 -1.03015 0.00001 -0.00059 0.00062 0.00003 -1.03012 D38 -1.48208 0.00002 -0.00107 0.00052 -0.00055 -1.48263 D39 1.00885 -0.00018 -0.00087 -0.00031 -0.00116 1.00769 D40 -3.13530 0.00003 0.00021 -0.00059 -0.00038 -3.13568 D41 2.12584 0.00006 -0.00235 0.00402 0.00168 2.12752 D42 1.67391 0.00007 -0.00283 0.00393 0.00110 1.67502 D43 -2.11834 -0.00013 -0.00263 0.00310 0.00048 -2.11785 D44 0.02070 0.00007 -0.00155 0.00282 0.00127 0.02197 D45 -0.00096 0.00009 -0.00001 0.00118 0.00117 0.00021 D46 -3.13194 0.00018 -0.00166 0.00693 0.00525 -3.12669 D47 3.12587 0.00004 0.00178 -0.00231 -0.00051 3.12535 D48 -0.00512 0.00013 0.00013 0.00344 0.00357 -0.00155 D49 1.05214 -0.00006 0.00038 -0.00094 -0.00056 1.05158 D50 -3.11356 0.00003 0.00097 0.00162 0.00260 -3.11096 D51 -1.08156 -0.00003 0.00071 0.00075 0.00146 -1.08011 D52 1.08535 0.00018 0.00144 0.00180 0.00323 1.08858 D53 -3.08035 0.00027 0.00203 0.00436 0.00639 -3.07396 D54 -1.04836 0.00021 0.00177 0.00349 0.00525 -1.04311 D55 -0.95558 0.00001 0.00074 -0.00133 -0.00059 -0.95617 D56 1.16190 0.00010 0.00133 0.00124 0.00257 1.16447 D57 -3.08929 0.00004 0.00107 0.00036 0.00143 -3.08786 D58 -3.11672 -0.00013 -0.00042 -0.00123 -0.00164 -3.11837 D59 -0.99924 -0.00004 0.00017 0.00134 0.00152 -0.99772 D60 1.03276 -0.00010 -0.00009 0.00046 0.00037 1.03313 D61 -0.00189 0.00003 0.00009 0.00157 0.00166 -0.00022 D62 2.09789 -0.00002 0.00031 0.00171 0.00203 2.09992 D63 -2.10742 -0.00004 0.00037 0.00143 0.00181 -2.10561 D64 -2.10016 0.00006 -0.00021 0.00013 -0.00008 -2.10024 D65 -0.00038 0.00001 0.00001 0.00028 0.00028 -0.00010 D66 2.07750 -0.00001 0.00006 0.00000 0.00006 2.07756 D67 2.10745 -0.00002 -0.00035 -0.00092 -0.00128 2.10617 D68 -2.07596 -0.00007 -0.00013 -0.00078 -0.00091 -2.07687 D69 0.00192 -0.00008 -0.00008 -0.00106 -0.00114 0.00078 D70 -1.04930 -0.00015 -0.00045 -0.00216 -0.00260 -1.05190 D71 -1.09015 -0.00011 -0.00082 -0.00183 -0.00265 -1.09281 D72 0.95876 -0.00012 -0.00090 -0.00110 -0.00199 0.95676 D73 3.12172 -0.00008 0.00006 -0.00188 -0.00181 3.11992 D74 3.11488 -0.00013 -0.00103 -0.00297 -0.00400 3.11088 D75 3.07403 -0.00008 -0.00141 -0.00264 -0.00405 3.06997 D76 -1.16025 -0.00010 -0.00149 -0.00191 -0.00339 -1.16364 D77 1.00272 -0.00005 -0.00052 -0.00269 -0.00320 0.99951 D78 1.08155 -0.00008 -0.00065 -0.00213 -0.00279 1.07877 D79 1.04069 -0.00004 -0.00103 -0.00180 -0.00283 1.03786 D80 3.08960 -0.00005 -0.00110 -0.00108 -0.00218 3.08743 D81 -1.03062 -0.00001 -0.00014 -0.00185 -0.00199 -1.03260 D82 1.02888 0.00004 0.00068 -0.00062 0.00006 1.02894 D83 -2.12306 -0.00005 0.00230 -0.00622 -0.00392 -2.12698 D84 1.48412 -0.00002 0.00070 -0.00208 -0.00138 1.48274 D85 -1.66783 -0.00010 0.00232 -0.00768 -0.00536 -1.67319 D86 -1.00996 0.00018 0.00103 -0.00020 0.00083 -1.00913 D87 2.12128 0.00009 0.00266 -0.00580 -0.00315 2.11813 D88 3.12956 0.00012 0.00043 0.00107 0.00151 3.13107 D89 -0.02238 0.00003 0.00205 -0.00453 -0.00247 -0.02485 Item Value Threshold Converged? Maximum Force 0.000915 0.000450 NO RMS Force 0.000166 0.000300 YES Maximum Displacement 0.014033 0.001800 NO RMS Displacement 0.003090 0.001200 NO Predicted change in Energy=-1.814940D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.458243 0.773524 -0.838599 2 6 0 -0.458128 -0.780972 -0.831022 3 6 0 -2.315620 0.001888 0.306420 4 1 0 -3.384561 -0.000186 0.060746 5 1 0 -2.191115 0.008342 1.401662 6 8 0 -1.712528 1.144024 -0.265962 7 8 0 -1.711478 -1.146180 -0.252246 8 1 0 -0.435961 1.174626 -1.856758 9 1 0 -0.438314 -1.193647 -1.844779 10 6 0 1.988791 0.667905 -0.698703 11 6 0 0.771847 1.295791 -0.050868 12 6 0 0.687436 0.782143 1.413681 13 6 0 0.688512 -0.772780 1.420039 14 6 0 0.773324 -1.295954 -0.040510 15 6 0 1.989509 -0.671663 -0.693153 16 1 0 2.791090 1.272647 -1.113484 17 1 0 0.796070 2.389237 -0.075427 18 1 0 1.538237 1.175834 1.978371 19 1 0 1.539811 -1.160775 1.987775 20 1 0 0.797716 -2.389747 -0.060740 21 1 0 2.791880 -1.278853 -1.104186 22 1 0 -0.216690 -1.171090 1.889529 23 1 0 -0.217960 1.183146 1.880616 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554514 0.000000 3 C 2.314377 2.314502 0.000000 4 H 3.157655 3.157354 1.096811 0.000000 5 H 2.933789 2.934474 1.102314 1.795115 0.000000 6 O 1.427731 2.366098 1.412734 2.052230 2.073593 7 O 2.366363 1.428021 1.412500 2.051944 2.073254 8 H 1.094544 2.208390 3.096412 3.708267 3.880474 9 H 2.209651 1.094714 3.095358 3.706177 3.880267 10 C 2.453304 2.846781 4.470101 5.467725 4.724211 11 C 1.551259 2.536616 3.366644 4.355196 3.542105 12 C 2.526939 2.965524 3.294415 4.361608 2.980767 13 C 2.967751 2.526287 3.296220 4.362855 2.983746 14 C 2.537014 1.551319 3.368432 4.356291 3.545271 15 C 2.846262 2.453953 4.470677 5.468077 4.725280 16 H 3.298916 3.854160 5.450637 6.413858 5.722481 17 H 2.183177 3.492014 3.940540 4.817214 4.095574 18 H 3.476076 3.963237 4.361855 5.412415 3.950151 19 H 3.965113 3.475864 4.363839 5.413857 3.953501 20 H 3.491243 2.181430 3.943043 4.818319 4.101532 21 H 3.853062 3.299251 5.451300 6.414084 5.724193 22 H 3.358952 2.758964 2.878823 3.840686 2.351049 23 H 2.760373 3.356847 2.876394 3.839214 2.345827 6 7 8 9 10 6 O 0.000000 7 O 2.290246 0.000000 8 H 2.039899 3.096375 0.000000 9 H 3.095318 2.039451 2.368304 0.000000 10 C 3.756822 4.145144 2.734461 3.266452 0.000000 11 C 2.498283 3.488650 2.175941 3.298471 1.514887 12 C 2.951607 3.499790 3.480206 3.973490 2.483695 13 C 3.504530 2.948884 3.974195 3.479354 2.873215 14 C 3.490527 2.498301 3.296193 2.175758 2.401525 15 C 4.145394 3.757242 3.262769 2.737341 1.339580 16 H 4.584475 5.183201 3.312993 4.128735 1.086940 17 H 2.807120 4.337999 2.483208 4.182269 2.184958 18 H 3.950381 4.574718 4.313429 4.913011 2.761832 19 H 4.579207 3.948264 4.913065 4.313066 3.280674 20 H 4.339468 2.806989 4.177606 2.478149 3.342887 21 H 5.182918 4.585154 4.123697 3.315101 2.144583 22 H 3.499061 2.611937 4.425509 3.740947 3.865876 23 H 2.615925 3.493631 3.743736 4.424508 3.433382 11 12 13 14 15 11 C 0.000000 12 C 1.554305 0.000000 13 C 2.539586 1.554937 0.000000 14 C 2.591766 2.537821 1.553740 0.000000 15 C 2.401272 2.871880 2.483626 1.514856 0.000000 16 H 2.281892 3.324532 3.875996 3.438076 2.144657 17 H 1.093990 2.193625 3.499477 3.685426 3.342902 18 H 2.172454 1.094408 2.197922 3.281876 3.279319 19 H 3.283375 2.197967 1.094337 2.172491 2.762035 20 H 3.685642 3.499567 2.195271 1.094252 2.184520 21 H 3.437849 3.875054 3.324452 2.281725 1.086935 22 H 3.290570 2.204313 1.094743 2.172733 3.433218 23 H 2.173255 1.094794 2.204421 3.289272 3.864909 16 17 18 19 20 16 H 0.000000 17 H 2.510864 0.000000 18 H 3.337452 2.498248 0.000000 19 H 4.135826 4.172833 2.336628 0.000000 20 H 4.300574 4.779007 4.173693 2.501498 0.000000 21 H 2.551517 4.300754 4.135126 3.337941 2.509892 22 H 4.902722 4.190783 2.931844 1.759276 2.513502 23 H 4.245824 2.511775 1.758930 2.931759 4.191185 21 22 23 21 H 0.000000 22 H 4.245637 0.000000 23 H 4.902002 2.354254 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 0.429432 -0.779504 -0.822109 2 6 0 0.428966 0.775005 -0.825812 3 6 0 2.292690 0.000818 0.307363 4 1 0 3.360306 0.001336 0.055986 5 1 0 2.174025 0.002286 1.403271 6 8 0 1.686844 -1.145571 -0.253493 7 8 0 1.685290 1.144672 -0.256391 8 1 0 0.401826 -1.187990 -1.837197 9 1 0 0.403646 1.180308 -1.842417 10 6 0 -2.016848 -0.673396 -0.669942 11 6 0 -0.796311 -1.296303 -0.024063 12 6 0 -0.704226 -0.772022 1.436249 13 6 0 -0.705661 0.782907 1.431329 14 6 0 -0.798386 1.295448 -0.032505 15 6 0 -2.017874 0.666178 -0.674108 16 1 0 -2.821193 -1.281303 -1.076041 17 1 0 -0.820389 -2.389904 -0.040557 18 1 0 -1.551907 -1.161785 2.008309 19 1 0 -1.554020 1.174830 2.000765 20 1 0 -0.823161 2.389061 -0.060542 21 1 0 -2.822577 1.270197 -1.085254 22 1 0 0.201930 1.184807 1.893085 23 1 0 0.203746 -1.169432 1.901249 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0109380 1.1802522 1.0816009 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 676.7568124263 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\mde14\Comp Labs Dec 16\Exercise 2 - thursday\Reactants\exo_b3lyp_optmin.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001071 -0.000902 0.000445 Ang= -0.17 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.584876716 A.U. after 9 cycles NFock= 9 Conv=0.30D-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 0.000087955 0.000059674 -0.000061915 2 6 0.000056150 -0.000197842 -0.000080617 3 6 0.000241663 0.000045790 -0.000062075 4 1 -0.000015279 0.000031142 0.000003589 5 1 -0.000012959 0.000017575 0.000131572 6 8 -0.000116961 0.000065789 -0.000039511 7 8 0.000053845 -0.000091125 -0.000100296 8 1 -0.000137593 0.000164976 0.000193273 9 1 -0.000065319 0.000060011 0.000222867 10 6 -0.000011344 0.000041849 0.000181115 11 6 0.000256708 -0.000295969 0.000081339 12 6 -0.000126220 -0.000207259 -0.000044835 13 6 -0.000163855 0.000341185 -0.000120054 14 6 0.000122986 -0.000120391 -0.000304430 15 6 -0.000069483 -0.000010571 -0.000024769 16 1 -0.000044762 -0.000014853 -0.000024952 17 1 -0.000085453 0.000024128 -0.000198792 18 1 0.000072047 0.000045205 0.000024289 19 1 0.000087948 -0.000069119 0.000045194 20 1 0.000024515 0.000117324 0.000113820 21 1 -0.000012528 0.000010145 0.000035196 22 1 -0.000067958 -0.000003136 0.000032494 23 1 -0.000074105 -0.000014527 -0.000002502 ------------------------------------------------------------------- Cartesian Forces: Max 0.000341185 RMS 0.000119371 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000224817 RMS 0.000052896 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= -2.24D-05 DEPred=-1.81D-05 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 2.80D-02 DXNew= 4.3753D+00 8.3865D-02 Trust test= 1.23D+00 RLast= 2.80D-02 DXMaxT set to 2.60D+00 ITU= 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00675 0.00832 0.01396 0.01679 0.01831 Eigenvalues --- 0.01963 0.02142 0.02901 0.03173 0.03437 Eigenvalues --- 0.03847 0.04002 0.04387 0.04587 0.04767 Eigenvalues --- 0.05145 0.05583 0.05748 0.06745 0.06944 Eigenvalues --- 0.06968 0.07332 0.07447 0.07897 0.08044 Eigenvalues --- 0.08486 0.08960 0.09603 0.09672 0.10683 Eigenvalues --- 0.11060 0.11489 0.11815 0.12607 0.14762 Eigenvalues --- 0.15985 0.15992 0.16537 0.19005 0.21719 Eigenvalues --- 0.24792 0.26117 0.28557 0.29509 0.29970 Eigenvalues --- 0.31378 0.31713 0.32513 0.32748 0.32844 Eigenvalues --- 0.33180 0.34024 0.34755 0.34971 0.35349 Eigenvalues --- 0.35422 0.35798 0.36490 0.41305 0.42179 Eigenvalues --- 0.43110 0.43909 0.47929 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-1.36570739D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.19726 -0.17671 -0.02457 -0.01236 0.01638 Iteration 1 RMS(Cart)= 0.00137519 RMS(Int)= 0.00000410 Iteration 2 RMS(Cart)= 0.00000108 RMS(Int)= 0.00000397 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000397 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93761 0.00008 0.00128 -0.00038 0.00091 2.93851 R2 2.69802 -0.00003 0.00061 -0.00022 0.00038 2.69840 R3 2.06839 -0.00008 -0.00049 -0.00023 -0.00072 2.06766 R4 2.93145 -0.00009 -0.00053 0.00012 -0.00041 2.93104 R5 2.69857 -0.00012 0.00051 -0.00041 0.00010 2.69867 R6 2.06871 -0.00014 0.00014 -0.00083 -0.00069 2.06802 R7 2.93157 -0.00007 -0.00047 0.00023 -0.00024 2.93133 R8 2.07267 0.00001 0.00005 0.00002 0.00007 2.07274 R9 2.08307 0.00013 0.00004 0.00030 0.00034 2.08341 R10 2.66968 -0.00005 0.00007 -0.00042 -0.00035 2.66933 R11 2.66924 0.00008 0.00006 0.00002 0.00008 2.66932 R12 4.11193 -0.00006 -0.00077 0.00018 -0.00059 4.11134 R13 4.11159 -0.00008 0.00139 -0.00049 0.00090 4.11248 R14 4.68302 0.00000 0.00235 0.00041 0.00276 4.68579 R15 2.86272 -0.00010 0.00009 -0.00034 -0.00025 2.86247 R16 2.53144 0.00000 0.00019 -0.00030 -0.00012 2.53132 R17 2.05402 -0.00003 -0.00001 -0.00007 -0.00008 2.05394 R18 2.93721 -0.00005 0.00003 -0.00017 -0.00013 2.93708 R19 2.06734 0.00003 0.00001 0.00006 0.00007 2.06741 R20 2.93840 -0.00022 -0.00029 -0.00054 -0.00083 2.93757 R21 2.06813 0.00008 0.00000 0.00019 0.00019 2.06832 R22 2.06886 0.00006 0.00002 0.00006 0.00008 2.06894 R23 2.93614 0.00000 -0.00011 0.00031 0.00021 2.93635 R24 2.06800 0.00012 0.00001 0.00029 0.00030 2.06830 R25 2.06876 0.00007 0.00001 0.00011 0.00012 2.06888 R26 2.86266 -0.00009 0.00002 -0.00033 -0.00031 2.86235 R27 2.06784 -0.00011 0.00011 -0.00035 -0.00024 2.06760 R28 2.05401 -0.00003 0.00001 -0.00007 -0.00007 2.05394 A1 1.83134 0.00006 -0.00027 0.00028 0.00001 1.83136 A2 1.95087 0.00006 0.00099 0.00054 0.00153 1.95239 A3 1.91148 -0.00002 -0.00008 -0.00017 -0.00025 1.91124 A4 1.87117 -0.00008 -0.00050 -0.00078 -0.00129 1.86989 A5 1.98842 -0.00008 -0.00015 -0.00004 -0.00019 1.98824 A6 1.83139 0.00001 -0.00025 -0.00002 -0.00026 1.83113 A7 1.95245 -0.00001 -0.00030 0.00042 0.00011 1.95256 A8 1.91187 -0.00001 -0.00019 0.00001 -0.00017 1.91170 A9 1.87005 -0.00001 -0.00033 -0.00014 -0.00047 1.86957 A10 1.98809 -0.00005 -0.00024 -0.00020 -0.00044 1.98765 A11 1.90990 -0.00002 0.00013 -0.00046 -0.00033 1.90957 A12 1.90374 -0.00008 -0.00005 -0.00050 -0.00055 1.90319 A13 1.90362 -0.00002 -0.00027 0.00013 -0.00015 1.90348 A14 1.92795 -0.00001 0.00015 0.00003 0.00018 1.92813 A15 1.92776 0.00001 -0.00003 0.00049 0.00046 1.92821 A16 1.89049 0.00012 0.00007 0.00030 0.00038 1.89087 A17 1.90471 -0.00012 0.00013 -0.00063 -0.00051 1.90420 A18 1.90480 -0.00008 0.00014 -0.00048 -0.00034 1.90446 A19 1.07504 -0.00005 -0.00103 0.00006 -0.00096 1.07408 A20 1.99669 0.00002 -0.00003 0.00012 0.00010 1.99679 A21 2.12415 -0.00001 0.00007 -0.00012 -0.00003 2.12412 A22 2.16223 -0.00001 -0.00009 0.00001 -0.00006 2.16217 A23 1.85491 0.00004 -0.00012 0.00075 0.00063 1.85554 A24 1.90091 -0.00005 -0.00045 -0.00030 -0.00076 1.90015 A25 1.92055 -0.00006 -0.00023 -0.00065 -0.00088 1.91967 A26 1.63875 0.00009 0.00043 0.00130 0.00173 1.64048 A27 2.39420 -0.00007 -0.00055 -0.00048 -0.00103 2.39317 A28 1.62013 -0.00010 -0.00064 -0.00121 -0.00184 1.61829 A29 1.88557 0.00000 0.00064 -0.00004 0.00060 1.88618 A30 1.96805 -0.00002 0.00017 -0.00048 -0.00030 1.96774 A31 1.93121 0.00008 -0.00004 0.00073 0.00070 1.93190 A32 1.91164 0.00002 -0.00009 -0.00032 -0.00041 1.91123 A33 1.90190 -0.00001 0.00005 -0.00001 0.00004 1.90194 A34 1.90260 -0.00001 -0.00049 0.00010 -0.00039 1.90221 A35 1.93593 -0.00002 0.00072 -0.00015 0.00057 1.93651 A36 1.94454 0.00001 -0.00010 0.00005 -0.00005 1.94450 A37 1.86616 0.00002 -0.00011 0.00034 0.00023 1.86639 A38 1.91018 0.00005 0.00028 0.00025 0.00053 1.91072 A39 1.93607 -0.00002 0.00044 -0.00012 0.00032 1.93639 A40 1.94445 -0.00001 -0.00018 0.00000 -0.00018 1.94427 A41 1.90269 -0.00004 -0.00021 -0.00013 -0.00034 1.90235 A42 1.90261 0.00000 -0.00022 0.00005 -0.00017 1.90244 A43 1.86684 0.00001 -0.00014 -0.00005 -0.00019 1.86665 A44 1.90065 -0.00008 -0.00050 -0.00043 -0.00093 1.89971 A45 1.85559 0.00004 -0.00014 0.00046 0.00032 1.85591 A46 1.91782 0.00004 0.00023 0.00043 0.00066 1.91847 A47 2.39395 -0.00012 -0.00089 -0.00058 -0.00147 2.39248 A48 1.64129 0.00008 0.00003 0.00066 0.00069 1.64198 A49 1.88604 -0.00001 0.00058 -0.00019 0.00039 1.88643 A50 1.93390 -0.00001 -0.00040 -0.00036 -0.00076 1.93313 A51 1.96717 0.00001 0.00022 0.00010 0.00032 1.96749 A52 1.99705 -0.00002 0.00001 -0.00016 -0.00014 1.99691 A53 2.16211 0.00001 -0.00006 0.00015 0.00011 2.16221 A54 2.12393 0.00000 0.00000 0.00000 0.00002 2.12395 D1 -0.00195 0.00000 0.00012 0.00013 0.00025 -0.00170 D2 2.01975 -0.00001 -0.00056 0.00016 -0.00041 2.01934 D3 -2.14287 0.00006 0.00065 0.00037 0.00102 -2.14185 D4 -2.02417 0.00003 0.00038 0.00063 0.00101 -2.02316 D5 -0.00248 0.00002 -0.00030 0.00065 0.00036 -0.00212 D6 2.11809 0.00009 0.00092 0.00087 0.00179 2.11988 D7 2.13913 -0.00006 -0.00026 0.00016 -0.00010 2.13903 D8 -2.12235 -0.00008 -0.00095 0.00019 -0.00076 -2.12311 D9 -0.00178 0.00000 0.00027 0.00040 0.00067 -0.00111 D10 0.19924 0.00002 0.00016 0.00072 0.00087 0.20011 D11 2.27585 0.00008 0.00092 0.00110 0.00202 2.27788 D12 -1.89126 0.00004 0.00052 0.00075 0.00127 -1.88999 D13 0.97714 -0.00002 -0.00002 -0.00068 -0.00070 0.97644 D14 -1.05037 -0.00002 -0.00048 -0.00088 -0.00136 -1.05173 D15 3.11307 -0.00006 -0.00001 -0.00118 -0.00119 3.11188 D16 3.02180 -0.00001 -0.00051 -0.00046 -0.00097 3.02083 D17 0.99429 -0.00001 -0.00098 -0.00066 -0.00163 0.99265 D18 -1.12546 -0.00004 -0.00050 -0.00096 -0.00146 -1.12692 D19 -0.19606 -0.00001 -0.00036 -0.00090 -0.00126 -0.19732 D20 -2.27398 0.00000 0.00027 -0.00131 -0.00103 -2.27501 D21 1.89476 -0.00005 -0.00088 -0.00101 -0.00189 1.89287 D22 2.51945 0.00001 0.00051 0.00013 0.00065 2.52011 D23 -1.76570 0.00001 -0.00013 0.00025 0.00012 -1.76558 D24 1.05406 -0.00001 0.00002 -0.00026 -0.00024 1.05382 D25 -0.97421 0.00002 -0.00034 -0.00006 -0.00041 -0.97462 D26 -3.10793 -0.00005 -0.00065 -0.00071 -0.00137 -3.10929 D27 -0.99070 0.00002 0.00060 -0.00012 0.00048 -0.99022 D28 -3.01898 0.00005 0.00024 0.00008 0.00032 -3.01866 D29 1.13049 -0.00002 -0.00007 -0.00058 -0.00064 1.12985 D30 -2.40057 -0.00004 -0.00012 -0.00142 -0.00155 -2.40211 D31 1.78276 0.00004 -0.00034 -0.00056 -0.00090 1.78186 D32 -0.33068 -0.00004 -0.00044 -0.00138 -0.00181 -0.33249 D33 2.39927 0.00001 0.00035 0.00116 0.00151 2.40078 D34 -1.78425 -0.00001 0.00032 0.00098 0.00129 -1.78296 D35 0.32931 0.00006 0.00052 0.00151 0.00203 0.33134 D36 2.25951 -0.00001 -0.00023 -0.00003 -0.00026 2.25925 D37 -1.03012 0.00001 -0.00033 0.00050 0.00016 -1.02996 D38 -1.48263 0.00000 -0.00057 0.00028 -0.00029 -1.48292 D39 1.00769 -0.00003 -0.00061 0.00051 -0.00010 1.00759 D40 -3.13568 0.00007 -0.00008 0.00109 0.00101 -3.13467 D41 2.12752 -0.00001 -0.00065 0.00023 -0.00042 2.12710 D42 1.67502 -0.00002 -0.00089 0.00001 -0.00088 1.67414 D43 -2.11785 -0.00004 -0.00093 0.00024 -0.00068 -2.11854 D44 0.02197 0.00005 -0.00040 0.00082 0.00042 0.02239 D45 0.00021 0.00000 0.00019 -0.00022 -0.00003 0.00018 D46 -3.12669 0.00002 0.00034 0.00076 0.00109 -3.12560 D47 3.12535 0.00002 0.00051 0.00005 0.00057 3.12592 D48 -0.00155 0.00004 0.00066 0.00103 0.00169 0.00014 D49 1.05158 0.00003 0.00026 0.00056 0.00082 1.05240 D50 -3.11096 0.00001 0.00112 0.00017 0.00130 -3.10966 D51 -1.08011 0.00002 0.00075 0.00063 0.00138 -1.07873 D52 1.08858 0.00011 0.00142 0.00162 0.00303 1.09161 D53 -3.07396 0.00009 0.00228 0.00123 0.00351 -3.07046 D54 -1.04311 0.00010 0.00191 0.00169 0.00359 -1.03952 D55 -0.95617 0.00001 0.00030 -0.00014 0.00015 -0.95602 D56 1.16447 -0.00001 0.00116 -0.00053 0.00063 1.16510 D57 -3.08786 0.00000 0.00079 -0.00008 0.00071 -3.08715 D58 -3.11837 -0.00002 -0.00034 0.00002 -0.00032 -3.11869 D59 -0.99772 -0.00004 0.00052 -0.00037 0.00015 -0.99757 D60 1.03313 -0.00003 0.00015 0.00009 0.00023 1.03337 D61 -0.00022 0.00001 0.00024 -0.00002 0.00022 -0.00001 D62 2.09992 -0.00001 0.00044 -0.00009 0.00034 2.10026 D63 -2.10561 -0.00002 0.00044 -0.00024 0.00020 -2.10541 D64 -2.10024 0.00003 -0.00022 0.00029 0.00007 -2.10017 D65 -0.00010 0.00000 -0.00002 0.00022 0.00020 0.00010 D66 2.07756 0.00000 -0.00002 0.00007 0.00005 2.07761 D67 2.10617 0.00002 -0.00050 -0.00007 -0.00057 2.10560 D68 -2.07687 -0.00001 -0.00030 -0.00014 -0.00044 -2.07731 D69 0.00078 -0.00001 -0.00030 -0.00029 -0.00059 0.00019 D70 -1.05190 -0.00004 -0.00053 -0.00011 -0.00064 -1.05254 D71 -1.09281 -0.00004 -0.00068 -0.00024 -0.00091 -1.09372 D72 0.95676 -0.00003 -0.00065 0.00011 -0.00054 0.95622 D73 3.11992 -0.00003 -0.00024 -0.00013 -0.00037 3.11955 D74 3.11088 -0.00002 -0.00111 -0.00004 -0.00115 3.10973 D75 3.06997 -0.00003 -0.00127 -0.00016 -0.00143 3.06855 D76 -1.16364 -0.00002 -0.00123 0.00018 -0.00105 -1.16470 D77 0.99951 -0.00001 -0.00083 -0.00006 -0.00088 0.99863 D78 1.07877 -0.00001 -0.00071 0.00007 -0.00064 1.07813 D79 1.03786 -0.00002 -0.00086 -0.00005 -0.00092 1.03694 D80 3.08743 -0.00001 -0.00083 0.00029 -0.00054 3.08689 D81 -1.03260 0.00000 -0.00042 0.00005 -0.00037 -1.03297 D82 1.02894 -0.00001 0.00019 -0.00014 0.00004 1.02899 D83 -2.12698 -0.00003 0.00004 -0.00109 -0.00105 -2.12803 D84 1.48274 -0.00004 -0.00016 -0.00016 -0.00032 1.48241 D85 -1.67319 -0.00005 -0.00030 -0.00111 -0.00141 -1.67460 D86 -1.00913 0.00006 0.00056 0.00022 0.00077 -1.00836 D87 2.11813 0.00004 0.00041 -0.00073 -0.00032 2.11781 D88 3.13107 0.00007 0.00050 0.00075 0.00125 3.13232 D89 -0.02485 0.00005 0.00036 -0.00020 0.00016 -0.02469 Item Value Threshold Converged? Maximum Force 0.000225 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.007348 0.001800 NO RMS Displacement 0.001375 0.001200 NO Predicted change in Energy=-2.539994D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.457969 0.773780 -0.838894 2 6 0 -0.457642 -0.781198 -0.831940 3 6 0 -2.313518 0.001496 0.307844 4 1 0 -3.382969 -0.000237 0.064235 5 1 0 -2.187227 0.007578 1.403062 6 8 0 -1.712104 1.143952 -0.265210 7 8 0 -1.710842 -1.146459 -0.252743 8 1 0 -0.437203 1.176709 -1.855950 9 1 0 -0.438855 -1.193443 -1.845501 10 6 0 1.989315 0.667548 -0.698576 11 6 0 0.772222 1.295464 -0.051362 12 6 0 0.686178 0.782151 1.413135 13 6 0 0.686994 -0.772332 1.419174 14 6 0 0.773563 -1.296034 -0.041199 15 6 0 1.990008 -0.671956 -0.693175 16 1 0 2.791583 1.272240 -1.113372 17 1 0 0.796384 2.388926 -0.076893 18 1 0 1.536255 1.176206 1.978855 19 1 0 1.537456 -1.160968 1.988034 20 1 0 0.798099 -2.389719 -0.060188 21 1 0 2.792939 -1.279185 -1.102961 22 1 0 -0.218975 -1.170428 1.887510 23 1 0 -0.220064 1.183172 1.878515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554993 0.000000 3 C 2.313977 2.314302 0.000000 4 H 3.157589 3.157620 1.096847 0.000000 5 H 2.933217 2.934087 1.102492 1.795081 0.000000 6 O 1.427934 2.366656 1.412549 2.051704 2.073696 7 O 2.366555 1.428074 1.412542 2.051903 2.073749 8 H 1.094160 2.209619 3.095753 3.708079 3.879511 9 H 2.209884 1.094351 3.095017 3.706566 3.879744 10 C 2.453604 2.846796 4.468878 5.467106 4.721857 11 C 1.551042 2.536611 3.365290 4.354058 3.540104 12 C 2.526020 2.965257 3.290785 4.357708 2.975990 13 C 2.966525 2.525428 3.291950 4.358507 2.978198 14 C 2.537147 1.551191 3.366821 4.355107 3.542819 15 C 2.846749 2.454013 4.469442 5.467518 4.722845 16 H 3.298998 3.853995 5.449468 6.413349 5.720171 17 H 2.182371 3.491757 3.939459 4.816120 4.094266 18 H 3.475426 3.963285 4.358093 5.408193 3.944813 19 H 3.964403 3.475183 4.359399 5.409147 3.947272 20 H 3.491677 2.181702 3.941512 4.817305 4.098817 21 H 3.853933 3.299655 5.450359 6.414038 5.721710 22 H 3.357133 2.757512 2.873302 3.834649 2.344441 23 H 2.758353 3.355855 2.871571 3.833541 2.340472 6 7 8 9 10 6 O 0.000000 7 O 2.290445 0.000000 8 H 2.038848 3.096699 0.000000 9 H 3.095464 2.038881 2.370176 0.000000 10 C 3.757029 4.144943 2.736192 3.267221 0.000000 11 C 2.498113 3.488431 2.175626 3.298530 1.514753 12 C 2.949492 3.498627 3.479164 3.973333 2.484074 13 C 3.502137 2.947015 3.973540 3.478932 2.873005 14 C 3.490309 2.497878 3.297535 2.176232 2.401218 15 C 4.145638 3.757050 3.265113 2.738463 1.339515 16 H 4.584652 5.182916 3.314454 4.129326 1.086896 17 H 2.806766 4.337748 2.481179 4.181764 2.184655 18 H 3.948254 4.573669 4.312802 4.913450 2.762721 19 H 4.577052 3.946230 4.913270 4.313102 3.281085 20 H 4.339353 2.806699 4.179729 2.479611 3.342665 21 H 5.183515 4.585252 4.127011 3.317109 2.144553 22 H 3.495711 2.609009 4.423819 3.739552 3.865558 23 H 2.612141 3.491685 3.740778 4.423173 3.433456 11 12 13 14 15 11 C 0.000000 12 C 1.554235 0.000000 13 C 2.538803 1.554495 0.000000 14 C 2.591518 2.538026 1.553849 0.000000 15 C 2.401180 2.872446 2.483937 1.514690 0.000000 16 H 2.281714 3.325080 3.875998 3.437731 2.144525 17 H 1.094027 2.194096 3.499105 3.685204 3.342685 18 H 2.172498 1.094509 2.198019 3.282421 3.280448 19 H 3.283105 2.197929 1.094498 2.172455 2.762756 20 H 3.685284 3.499138 2.194720 1.094124 2.184497 21 H 3.437728 3.875344 3.324616 2.281557 1.086899 22 H 3.289730 2.203837 1.094805 2.172747 3.433368 23 H 2.172940 1.094838 2.204029 3.289234 3.865166 16 17 18 19 20 16 H 0.000000 17 H 2.510397 0.000000 18 H 3.338703 2.498839 0.000000 19 H 4.136672 4.173112 2.337193 0.000000 20 H 4.300362 4.778674 4.173535 2.500338 0.000000 21 H 2.551447 4.300475 4.135915 3.338333 2.509989 22 H 4.902589 4.190327 2.931871 1.759330 2.512895 23 H 4.246097 2.512097 1.759197 2.931870 4.190558 21 22 23 21 H 0.000000 22 H 4.245748 0.000000 23 H 4.902100 2.353617 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 0.428776 -0.779044 -0.823348 2 6 0 0.428086 0.775946 -0.826157 3 6 0 2.291009 0.000840 0.307298 4 1 0 3.358970 0.001282 0.057234 5 1 0 2.171329 0.001608 1.403275 6 8 0 1.686447 -1.145326 -0.254931 7 8 0 1.684662 1.145117 -0.256838 8 1 0 0.401979 -1.188358 -1.837710 9 1 0 0.403076 1.181813 -1.842154 10 6 0 -2.017644 -0.672479 -0.668933 11 6 0 -0.796505 -1.296047 -0.025147 12 6 0 -0.701760 -0.773527 1.435553 13 6 0 -0.702945 0.780963 1.431836 14 6 0 -0.798461 1.295464 -0.031248 15 6 0 -2.018654 0.667032 -0.671939 16 1 0 -2.822243 -1.279944 -1.075075 17 1 0 -0.820535 -2.389653 -0.043665 18 1 0 -1.548305 -1.164211 2.008856 19 1 0 -1.550061 1.172974 2.003367 20 1 0 -0.823396 2.389002 -0.056955 21 1 0 -2.824201 1.271496 -1.080677 22 1 0 0.205729 1.182195 1.892187 23 1 0 0.207378 -1.171415 1.897964 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0111408 1.1808641 1.0820485 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 676.8352766147 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\mde14\Comp Labs Dec 16\Exercise 2 - thursday\Reactants\exo_b3lyp_optmin.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000455 -0.000352 -0.000007 Ang= -0.07 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.584879530 A.U. after 7 cycles NFock= 7 Conv=0.97D-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 0.000003235 -0.000093824 0.000091397 2 6 -0.000100072 0.000072108 0.000028525 3 6 -0.000079381 0.000025264 0.000041999 4 1 0.000000338 -0.000011618 0.000027780 5 1 0.000012497 -0.000020635 0.000021282 6 8 0.000039038 -0.000052758 -0.000061087 7 8 0.000030825 0.000031552 -0.000069681 8 1 -0.000037924 0.000087535 -0.000078406 9 1 0.000025308 -0.000026586 0.000024728 10 6 -0.000024126 0.000065170 0.000126060 11 6 0.000190466 -0.000105155 0.000042883 12 6 -0.000030577 0.000002803 -0.000047976 13 6 -0.000022906 0.000086055 0.000042013 14 6 0.000057754 -0.000028395 -0.000203459 15 6 -0.000030271 -0.000054114 0.000064367 16 1 -0.000012649 0.000008981 -0.000004884 17 1 -0.000048786 0.000012911 -0.000101900 18 1 0.000021466 -0.000009302 0.000011575 19 1 0.000021939 -0.000007183 0.000010227 20 1 0.000001416 0.000041981 0.000032356 21 1 -0.000015544 0.000000066 -0.000016650 22 1 -0.000003058 -0.000019365 0.000008717 23 1 0.000001013 -0.000005491 0.000010134 ------------------------------------------------------------------- Cartesian Forces: Max 0.000203459 RMS 0.000057821 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000099797 RMS 0.000021263 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= -2.81D-06 DEPred=-2.54D-06 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 1.20D-02 DXNew= 4.3753D+00 3.6037D-02 Trust test= 1.11D+00 RLast= 1.20D-02 DXMaxT set to 2.60D+00 ITU= 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00676 0.00820 0.01245 0.01697 0.01859 Eigenvalues --- 0.01984 0.02137 0.02859 0.03179 0.03367 Eigenvalues --- 0.03823 0.03890 0.04369 0.04570 0.04731 Eigenvalues --- 0.05034 0.05583 0.05753 0.06718 0.06941 Eigenvalues --- 0.06976 0.07337 0.07443 0.07897 0.07958 Eigenvalues --- 0.08246 0.08938 0.09402 0.09671 0.10727 Eigenvalues --- 0.11090 0.11489 0.11910 0.12622 0.15895 Eigenvalues --- 0.15986 0.16089 0.16595 0.19020 0.22377 Eigenvalues --- 0.25165 0.26165 0.28539 0.29506 0.30750 Eigenvalues --- 0.31209 0.31661 0.32512 0.32594 0.32770 Eigenvalues --- 0.33110 0.33954 0.34619 0.34777 0.35349 Eigenvalues --- 0.35365 0.35880 0.36563 0.41157 0.42145 Eigenvalues --- 0.43105 0.44191 0.47826 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-2.09513526D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.17438 -0.18061 -0.00556 0.00805 0.00375 Iteration 1 RMS(Cart)= 0.00060607 RMS(Int)= 0.00000046 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93851 -0.00007 0.00013 -0.00020 -0.00007 2.93844 R2 2.69840 -0.00001 0.00000 0.00012 0.00012 2.69853 R3 2.06766 0.00007 -0.00007 0.00021 0.00014 2.06781 R4 2.93104 0.00002 -0.00002 0.00033 0.00030 2.93135 R5 2.69867 -0.00002 -0.00005 0.00007 0.00002 2.69869 R6 2.06802 0.00000 -0.00011 0.00004 -0.00008 2.06794 R7 2.93133 0.00002 -0.00015 0.00024 0.00009 2.93141 R8 2.07274 -0.00001 0.00001 -0.00003 -0.00002 2.07272 R9 2.08341 0.00002 0.00008 0.00000 0.00008 2.08348 R10 2.66933 0.00003 -0.00005 0.00010 0.00005 2.66938 R11 2.66932 0.00001 0.00003 -0.00002 0.00001 2.66933 R12 4.11134 0.00004 -0.00008 0.00031 0.00024 4.11157 R13 4.11248 0.00000 -0.00001 0.00002 0.00001 4.11249 R14 4.68579 -0.00001 0.00035 0.00008 0.00043 4.68622 R15 2.86247 -0.00010 -0.00007 -0.00020 -0.00027 2.86220 R16 2.53132 0.00003 -0.00002 0.00005 0.00004 2.53135 R17 2.05394 0.00000 -0.00002 0.00000 -0.00001 2.05392 R18 2.93708 -0.00002 -0.00008 -0.00004 -0.00013 2.93695 R19 2.06741 0.00001 0.00002 0.00002 0.00004 2.06745 R20 2.93757 -0.00004 -0.00016 0.00000 -0.00016 2.93741 R21 2.06832 0.00002 0.00006 0.00000 0.00006 2.06839 R22 2.06894 0.00000 0.00002 -0.00003 -0.00001 2.06893 R23 2.93635 0.00005 0.00004 0.00027 0.00031 2.93666 R24 2.06830 0.00002 0.00008 0.00002 0.00010 2.06840 R25 2.06888 0.00001 0.00003 0.00000 0.00003 2.06891 R26 2.86235 -0.00007 -0.00007 -0.00015 -0.00022 2.86213 R27 2.06760 -0.00004 -0.00007 -0.00006 -0.00013 2.06746 R28 2.05394 -0.00001 -0.00002 0.00000 -0.00002 2.05392 A1 1.83136 -0.00001 0.00000 -0.00023 -0.00022 1.83114 A2 1.95239 0.00002 0.00025 0.00028 0.00053 1.95292 A3 1.91124 0.00002 -0.00003 0.00009 0.00007 1.91130 A4 1.86989 -0.00001 -0.00018 -0.00013 -0.00031 1.86957 A5 1.98824 0.00000 -0.00003 0.00008 0.00005 1.98829 A6 1.83113 0.00001 -0.00003 0.00006 0.00003 1.83115 A7 1.95256 0.00001 0.00003 0.00019 0.00022 1.95278 A8 1.91170 -0.00001 -0.00003 -0.00012 -0.00015 1.91155 A9 1.86957 0.00000 -0.00003 -0.00008 -0.00011 1.86947 A10 1.98765 0.00001 -0.00009 0.00012 0.00003 1.98768 A11 1.90957 -0.00001 -0.00008 0.00003 -0.00005 1.90952 A12 1.90319 0.00004 -0.00009 0.00033 0.00025 1.90343 A13 1.90348 0.00002 0.00000 0.00007 0.00007 1.90355 A14 1.92813 0.00003 0.00004 0.00017 0.00022 1.92835 A15 1.92821 0.00000 0.00008 -0.00019 -0.00011 1.92810 A16 1.89087 -0.00007 0.00004 -0.00041 -0.00037 1.89049 A17 1.90420 0.00004 -0.00006 0.00017 0.00011 1.90432 A18 1.90446 0.00003 -0.00004 0.00000 -0.00004 1.90443 A19 1.07408 0.00000 -0.00015 0.00003 -0.00012 1.07396 A20 1.99679 0.00000 0.00002 0.00002 0.00004 1.99682 A21 2.12412 -0.00001 -0.00001 -0.00008 -0.00009 2.12403 A22 2.16217 0.00001 -0.00001 0.00006 0.00006 2.16222 A23 1.85554 0.00002 0.00006 0.00033 0.00039 1.85593 A24 1.90015 -0.00001 -0.00014 -0.00013 -0.00027 1.89988 A25 1.91967 -0.00002 -0.00013 -0.00044 -0.00058 1.91909 A26 1.64048 0.00003 0.00023 0.00058 0.00081 1.64129 A27 2.39317 0.00001 -0.00017 -0.00013 -0.00029 2.39288 A28 1.61829 -0.00005 -0.00032 -0.00072 -0.00103 1.61726 A29 1.88618 -0.00001 0.00014 -0.00013 0.00001 1.88619 A30 1.96774 -0.00001 -0.00008 -0.00001 -0.00009 1.96765 A31 1.93190 0.00003 0.00015 0.00038 0.00053 1.93243 A32 1.91123 0.00001 -0.00009 -0.00011 -0.00020 1.91104 A33 1.90194 0.00000 0.00001 0.00004 0.00005 1.90199 A34 1.90221 0.00001 -0.00004 0.00012 0.00008 1.90229 A35 1.93651 -0.00001 0.00007 -0.00008 -0.00002 1.93649 A36 1.94450 -0.00001 -0.00001 0.00007 0.00006 1.94455 A37 1.86639 0.00000 0.00006 -0.00002 0.00003 1.86642 A38 1.91072 -0.00001 0.00012 0.00004 0.00016 1.91088 A39 1.93639 0.00000 0.00001 -0.00002 0.00000 1.93639 A40 1.94427 0.00001 -0.00002 0.00018 0.00016 1.94442 A41 1.90235 0.00000 -0.00007 -0.00009 -0.00015 1.90220 A42 1.90244 0.00000 -0.00002 -0.00003 -0.00005 1.90239 A43 1.86665 0.00000 -0.00003 -0.00010 -0.00013 1.86652 A44 1.89971 -0.00001 -0.00017 -0.00005 -0.00022 1.89949 A45 1.85591 0.00003 0.00004 0.00027 0.00031 1.85622 A46 1.91847 0.00001 0.00014 -0.00002 0.00012 1.91859 A47 2.39248 -0.00001 -0.00023 -0.00001 -0.00024 2.39223 A48 1.64198 0.00003 0.00007 0.00025 0.00031 1.64230 A49 1.88643 -0.00003 0.00009 -0.00020 -0.00011 1.88632 A50 1.93313 -0.00001 -0.00015 -0.00012 -0.00026 1.93287 A51 1.96749 0.00001 0.00005 0.00013 0.00018 1.96767 A52 1.99691 0.00000 -0.00002 -0.00002 -0.00004 1.99687 A53 2.16221 0.00000 0.00002 0.00002 0.00004 2.16225 A54 2.12395 0.00000 0.00001 -0.00001 0.00000 2.12395 D1 -0.00170 0.00000 0.00002 0.00031 0.00033 -0.00137 D2 2.01934 0.00001 -0.00002 0.00035 0.00033 2.01967 D3 -2.14185 -0.00001 0.00017 0.00019 0.00036 -2.14149 D4 -2.02316 0.00000 0.00011 0.00046 0.00057 -2.02259 D5 -0.00212 0.00001 0.00007 0.00050 0.00057 -0.00155 D6 2.11988 -0.00001 0.00026 0.00034 0.00060 2.12048 D7 2.13903 0.00001 -0.00003 0.00033 0.00030 2.13933 D8 -2.12311 0.00002 -0.00007 0.00037 0.00030 -2.12282 D9 -0.00111 0.00000 0.00012 0.00021 0.00033 -0.00079 D10 0.20011 0.00001 0.00010 0.00041 0.00051 0.20063 D11 2.27788 0.00003 0.00030 0.00056 0.00086 2.27874 D12 -1.88999 -0.00001 0.00015 0.00040 0.00055 -1.88944 D13 0.97644 -0.00002 -0.00012 -0.00037 -0.00049 0.97595 D14 -1.05173 -0.00001 -0.00024 -0.00033 -0.00057 -1.05231 D15 3.11188 -0.00003 -0.00026 -0.00044 -0.00069 3.11119 D16 3.02083 -0.00002 -0.00015 -0.00054 -0.00069 3.02014 D17 0.99265 -0.00001 -0.00027 -0.00050 -0.00077 0.99188 D18 -1.12692 -0.00003 -0.00029 -0.00060 -0.00089 -1.12781 D19 -0.19732 -0.00001 -0.00014 -0.00092 -0.00106 -0.19838 D20 -2.27501 -0.00003 -0.00014 -0.00113 -0.00127 -2.27629 D21 1.89287 -0.00001 -0.00025 -0.00096 -0.00121 1.89166 D22 2.52011 -0.00002 0.00009 -0.00008 0.00001 2.52012 D23 -1.76558 0.00000 0.00005 0.00005 0.00010 -1.76548 D24 1.05382 0.00000 -0.00006 -0.00013 -0.00019 1.05364 D25 -0.97462 0.00002 -0.00010 -0.00001 -0.00011 -0.97473 D26 -3.10929 -0.00001 -0.00026 -0.00032 -0.00058 -3.10987 D27 -0.99022 -0.00001 0.00006 -0.00020 -0.00014 -0.99036 D28 -3.01866 0.00001 0.00002 -0.00008 -0.00006 -3.01873 D29 1.12985 -0.00002 -0.00014 -0.00039 -0.00053 1.12931 D30 -2.40211 0.00000 -0.00018 -0.00099 -0.00117 -2.40329 D31 1.78186 -0.00003 -0.00005 -0.00135 -0.00140 1.78046 D32 -0.33249 0.00000 -0.00021 -0.00096 -0.00116 -0.33365 D33 2.40078 0.00001 0.00015 0.00134 0.00149 2.40227 D34 -1.78296 0.00001 0.00010 0.00130 0.00140 -1.78156 D35 0.33134 0.00000 0.00023 0.00114 0.00136 0.33271 D36 2.25925 -0.00001 -0.00007 -0.00024 -0.00031 2.25894 D37 -1.02996 0.00003 0.00006 0.00038 0.00044 -1.02952 D38 -1.48292 0.00000 -0.00003 0.00019 0.00016 -1.48276 D39 1.00759 0.00002 -0.00001 0.00034 0.00033 1.00792 D40 -3.13467 0.00005 0.00023 0.00072 0.00095 -3.13372 D41 2.12710 0.00001 -0.00033 0.00033 0.00000 2.12710 D42 1.67414 -0.00002 -0.00041 0.00013 -0.00028 1.67386 D43 -2.11854 0.00000 -0.00039 0.00028 -0.00011 -2.11865 D44 0.02239 0.00003 -0.00015 0.00066 0.00051 0.02290 D45 0.00018 0.00000 -0.00002 -0.00012 -0.00014 0.00004 D46 -3.12560 -0.00001 -0.00010 0.00011 0.00002 -3.12558 D47 3.12592 0.00002 0.00037 -0.00006 0.00031 3.12623 D48 0.00014 0.00001 0.00030 0.00017 0.00047 0.00061 D49 1.05240 0.00000 0.00009 0.00009 0.00018 1.05258 D50 -3.10966 -0.00001 0.00013 -0.00006 0.00007 -3.10960 D51 -1.07873 0.00000 0.00018 0.00000 0.00018 -1.07855 D52 1.09161 0.00002 0.00045 0.00056 0.00101 1.09262 D53 -3.07046 0.00002 0.00049 0.00041 0.00090 -3.06956 D54 -1.03952 0.00003 0.00054 0.00047 0.00101 -1.03851 D55 -0.95602 -0.00001 0.00002 -0.00017 -0.00015 -0.95617 D56 1.16510 -0.00002 0.00006 -0.00032 -0.00026 1.16484 D57 -3.08715 -0.00001 0.00011 -0.00026 -0.00015 -3.08730 D58 -3.11869 -0.00002 -0.00007 -0.00031 -0.00039 -3.11907 D59 -0.99757 -0.00002 -0.00004 -0.00046 -0.00050 -0.99807 D60 1.03337 -0.00001 0.00002 -0.00040 -0.00038 1.03298 D61 -0.00001 0.00000 0.00007 -0.00001 0.00006 0.00005 D62 2.10026 -0.00001 0.00007 -0.00010 -0.00003 2.10023 D63 -2.10541 0.00000 0.00003 -0.00012 -0.00009 -2.10551 D64 -2.10017 0.00000 0.00006 0.00007 0.00013 -2.10004 D65 0.00010 -0.00001 0.00007 -0.00002 0.00005 0.00014 D66 2.07761 0.00000 0.00003 -0.00004 -0.00002 2.07759 D67 2.10560 0.00000 -0.00005 0.00011 0.00007 2.10567 D68 -2.07731 0.00000 -0.00004 0.00002 -0.00002 -2.07734 D69 0.00019 0.00001 -0.00008 0.00000 -0.00008 0.00011 D70 -1.05254 -0.00001 -0.00015 -0.00010 -0.00025 -1.05278 D71 -1.09372 -0.00001 -0.00018 -0.00005 -0.00022 -1.09394 D72 0.95622 0.00001 -0.00015 0.00009 -0.00006 0.95617 D73 3.11955 0.00000 -0.00012 0.00004 -0.00008 3.11947 D74 3.10973 0.00000 -0.00020 -0.00005 -0.00025 3.10948 D75 3.06855 0.00000 -0.00023 0.00000 -0.00022 3.06832 D76 -1.16470 0.00001 -0.00020 0.00014 -0.00006 -1.16475 D77 0.99863 0.00000 -0.00017 0.00009 -0.00008 0.99855 D78 1.07813 0.00000 -0.00012 0.00014 0.00002 1.07815 D79 1.03694 0.00000 -0.00014 0.00019 0.00004 1.03699 D80 3.08689 0.00002 -0.00012 0.00033 0.00021 3.08710 D81 -1.03297 0.00000 -0.00009 0.00027 0.00019 -1.03279 D82 1.02899 -0.00002 0.00006 0.00000 0.00006 1.02905 D83 -2.12803 0.00000 0.00014 -0.00023 -0.00009 -2.12812 D84 1.48241 -0.00001 0.00002 0.00005 0.00007 1.48248 D85 -1.67460 0.00000 0.00009 -0.00018 -0.00009 -1.67469 D86 -1.00836 -0.00001 0.00020 0.00001 0.00022 -1.00814 D87 2.11781 0.00001 0.00028 -0.00021 0.00006 2.11787 D88 3.13232 0.00002 0.00029 0.00022 0.00051 3.13283 D89 -0.02469 0.00003 0.00036 -0.00001 0.00036 -0.02434 Item Value Threshold Converged? Maximum Force 0.000100 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.003764 0.001800 NO RMS Displacement 0.000606 0.001200 YES Predicted change in Energy=-4.047775D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.457931 0.773832 -0.839102 2 6 0 -0.457689 -0.781109 -0.832474 3 6 0 -2.313063 0.001152 0.308388 4 1 0 -3.382832 -0.000501 0.066227 5 1 0 -2.185340 0.006555 1.403483 6 8 0 -1.712084 1.143666 -0.265074 7 8 0 -1.711008 -1.146467 -0.253565 8 1 0 -0.437555 1.177536 -1.855941 9 1 0 -0.438759 -1.193351 -1.845987 10 6 0 1.989682 0.667416 -0.698157 11 6 0 0.772491 1.295433 -0.051562 12 6 0 0.685849 0.782382 1.412921 13 6 0 0.686377 -0.772019 1.418894 14 6 0 0.773437 -1.295969 -0.041534 15 6 0 1.990157 -0.672109 -0.692932 16 1 0 2.792041 1.272079 -1.112802 17 1 0 0.796511 2.388903 -0.077847 18 1 0 1.535880 1.176251 1.978904 19 1 0 1.536631 -1.160849 1.988030 20 1 0 0.797836 -2.389595 -0.060088 21 1 0 2.793182 -1.279443 -1.102353 22 1 0 -0.219740 -1.170134 1.886965 23 1 0 -0.220449 1.183604 1.878004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554955 0.000000 3 C 2.314148 2.314283 0.000000 4 H 3.158204 3.158080 1.096836 0.000000 5 H 2.932890 2.933376 1.102532 1.795074 0.000000 6 O 1.428000 2.366476 1.412577 2.051896 2.073903 7 O 2.366559 1.428086 1.412547 2.051951 2.073707 8 H 1.094236 2.210019 3.096083 3.709064 3.879407 9 H 2.209976 1.094309 3.095348 3.707697 3.879353 10 C 2.453977 2.847085 4.468854 5.467568 4.720640 11 C 1.551201 2.536768 3.365319 4.354311 3.539368 12 C 2.525849 2.965465 3.289953 4.356679 2.974176 13 C 2.966081 2.525396 3.290540 4.356995 2.975428 14 C 2.537018 1.551238 3.366222 4.354816 3.541046 15 C 2.846972 2.454242 4.469186 5.467759 4.721263 16 H 3.299316 3.854207 5.449507 6.413940 5.719053 17 H 2.182107 3.491627 3.939541 4.816318 4.094064 18 H 3.475397 3.963512 4.357275 5.407107 3.942940 19 H 3.964081 3.475162 4.357934 5.407481 3.944312 20 H 3.491573 2.181777 3.940702 4.816815 4.096696 21 H 3.854215 3.299899 5.450123 6.414391 5.720025 22 H 3.356662 2.757410 2.871554 3.832530 2.341354 23 H 2.758075 3.356050 2.870701 3.832141 2.339105 6 7 8 9 10 6 O 0.000000 7 O 2.290163 0.000000 8 H 2.038732 3.096818 0.000000 9 H 3.095528 2.038780 2.370908 0.000000 10 C 3.757319 4.145231 2.737182 3.267613 0.000000 11 C 2.498346 3.488760 2.175751 3.298656 1.514611 12 C 2.948945 3.498936 3.479029 3.973506 2.483918 13 C 3.501172 2.946995 3.973478 3.478922 2.872713 14 C 3.489929 2.497954 3.298000 2.176236 2.401101 15 C 4.145683 3.757217 3.266123 2.738771 1.339535 16 H 4.585005 5.183156 3.315340 4.129646 1.086889 17 H 2.806905 4.337899 2.480312 4.181478 2.184482 18 H 3.947881 4.573972 4.312828 4.913656 2.762519 19 H 4.576179 3.946151 4.913406 4.313109 3.280763 20 H 4.338854 2.806617 4.180395 2.479840 3.342595 21 H 5.183619 4.585395 4.128232 3.317506 2.144585 22 H 3.494572 2.608891 4.423612 3.739444 3.865358 23 H 2.611389 3.492074 3.740256 4.423312 3.433327 11 12 13 14 15 11 C 0.000000 12 C 1.554169 0.000000 13 C 2.538506 1.554412 0.000000 14 C 2.591422 2.538238 1.554012 0.000000 15 C 2.401101 2.872522 2.483875 1.514572 0.000000 16 H 2.281525 3.324925 3.875776 3.437623 2.144569 17 H 1.094049 2.194435 3.499112 3.685123 3.342591 18 H 2.172501 1.094542 2.197959 3.282585 3.280474 19 H 3.282859 2.197891 1.094549 2.172522 2.762627 20 H 3.685125 3.499104 2.194621 1.094055 2.184463 21 H 3.437635 3.875381 3.324574 2.281442 1.086889 22 H 3.289595 2.203889 1.094821 2.172865 3.433299 23 H 2.172939 1.094832 2.203990 3.289486 3.865251 16 17 18 19 20 16 H 0.000000 17 H 2.510093 0.000000 18 H 3.338528 2.499483 0.000000 19 H 4.136466 4.173291 2.337118 0.000000 20 H 4.300339 4.778531 4.173422 2.500083 0.000000 21 H 2.551544 4.300356 4.135866 3.338180 2.510011 22 H 4.902431 4.190465 2.931924 1.759300 2.512680 23 H 4.245921 2.512431 1.759240 2.931875 4.190567 21 22 23 21 H 0.000000 22 H 4.245664 0.000000 23 H 4.902152 2.353755 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 0.428526 -0.778522 -0.824134 2 6 0 0.428210 0.776432 -0.825993 3 6 0 2.290578 0.000486 0.307762 4 1 0 3.358847 0.000859 0.059063 5 1 0 2.169550 0.001056 1.403631 6 8 0 1.686190 -1.145167 -0.255770 7 8 0 1.685016 1.144996 -0.256757 8 1 0 0.401966 -1.187772 -1.838610 9 1 0 0.403057 1.183134 -1.841607 10 6 0 -2.018188 -0.671436 -0.668817 11 6 0 -0.797022 -1.295865 -0.026254 12 6 0 -0.701470 -0.774823 1.434850 13 6 0 -0.702076 0.779586 1.432340 14 6 0 -0.798098 1.295553 -0.030367 15 6 0 -2.018730 0.668097 -0.670902 16 1 0 -2.823021 -1.278387 -1.075244 17 1 0 -0.821122 -2.389463 -0.046422 18 1 0 -1.547998 -1.165631 2.008159 19 1 0 -1.548865 1.171484 2.004530 20 1 0 -0.822691 2.389060 -0.054741 21 1 0 -2.824286 1.273154 -1.078717 22 1 0 0.206854 1.180288 1.892685 23 1 0 0.207682 -1.173464 1.896569 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0113055 1.1809217 1.0821136 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 676.8472509294 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\mde14\Comp Labs Dec 16\Exercise 2 - thursday\Reactants\exo_b3lyp_optmin.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000389 -0.000066 0.000094 Ang= -0.05 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.584880051 A.U. after 7 cycles NFock= 7 Conv=0.44D-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 -0.000015884 -0.000075497 0.000072607 2 6 -0.000067834 0.000059951 0.000030750 3 6 0.000026005 0.000008270 0.000025465 4 1 0.000013462 0.000004260 0.000000854 5 1 0.000001888 0.000009311 -0.000004119 6 8 0.000004954 0.000000833 -0.000020026 7 8 0.000017419 -0.000006038 -0.000073307 8 1 -0.000025182 0.000023685 -0.000044120 9 1 0.000023433 -0.000023487 -0.000000291 10 6 -0.000027596 0.000026229 0.000046275 11 6 0.000059276 -0.000046584 0.000010539 12 6 0.000006234 0.000040648 -0.000020529 13 6 0.000021737 -0.000005542 0.000049577 14 6 -0.000002108 0.000021036 -0.000084467 15 6 -0.000013743 -0.000024958 0.000050851 16 1 0.000000789 0.000004698 0.000004516 17 1 -0.000027455 0.000001686 -0.000040150 18 1 0.000003065 -0.000015536 0.000003926 19 1 0.000000233 0.000007802 -0.000004107 20 1 0.000002656 0.000000509 0.000009433 21 1 -0.000010949 -0.000000545 -0.000024071 22 1 0.000005490 -0.000007176 0.000001936 23 1 0.000004110 -0.000003556 0.000008457 ------------------------------------------------------------------- Cartesian Forces: Max 0.000084467 RMS 0.000029885 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000054066 RMS 0.000011588 Search for a local minimum. Step number 19 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 DE= -5.21D-07 DEPred=-4.05D-07 R= 1.29D+00 Trust test= 1.29D+00 RLast= 5.71D-03 DXMaxT set to 2.60D+00 ITU= 0 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00674 0.00761 0.01077 0.01697 0.01817 Eigenvalues --- 0.01927 0.02163 0.02725 0.03139 0.03443 Eigenvalues --- 0.03839 0.03910 0.04339 0.04574 0.04710 Eigenvalues --- 0.05013 0.05584 0.05717 0.06667 0.06967 Eigenvalues --- 0.07106 0.07284 0.07422 0.07640 0.07918 Eigenvalues --- 0.08203 0.09026 0.09607 0.09682 0.10791 Eigenvalues --- 0.11084 0.11536 0.12068 0.12718 0.15077 Eigenvalues --- 0.15984 0.15998 0.16712 0.19040 0.22829 Eigenvalues --- 0.25474 0.26585 0.27823 0.29520 0.30298 Eigenvalues --- 0.31271 0.31611 0.32517 0.32745 0.32832 Eigenvalues --- 0.33195 0.33955 0.34766 0.34800 0.35350 Eigenvalues --- 0.35371 0.36148 0.37064 0.41161 0.42555 Eigenvalues --- 0.43118 0.44186 0.47574 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-6.71679895D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.40913 -0.33651 -0.12836 0.05211 0.00363 Iteration 1 RMS(Cart)= 0.00034737 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93844 -0.00004 -0.00019 -0.00005 -0.00023 2.93821 R2 2.69853 -0.00003 -0.00006 0.00000 -0.00005 2.69848 R3 2.06781 0.00003 0.00012 0.00002 0.00014 2.06795 R4 2.93135 0.00000 0.00021 -0.00014 0.00006 2.93141 R5 2.69869 -0.00005 -0.00010 -0.00003 -0.00013 2.69856 R6 2.06794 0.00001 -0.00009 0.00006 -0.00003 2.06792 R7 2.93141 0.00001 0.00026 -0.00025 0.00001 2.93142 R8 2.07272 -0.00001 -0.00001 -0.00004 -0.00005 2.07267 R9 2.08348 0.00000 0.00004 -0.00003 0.00001 2.08349 R10 2.66938 -0.00003 -0.00001 -0.00004 -0.00005 2.66933 R11 2.66933 0.00001 0.00001 0.00004 0.00005 2.66938 R12 4.11157 0.00002 0.00010 0.00009 0.00019 4.11176 R13 4.11249 0.00000 -0.00020 -0.00018 -0.00039 4.11210 R14 4.68622 0.00000 -0.00012 -0.00016 -0.00028 4.68594 R15 2.86220 -0.00005 -0.00015 -0.00006 -0.00021 2.86199 R16 2.53135 0.00000 -0.00004 0.00008 0.00004 2.53140 R17 2.05392 0.00000 -0.00001 0.00001 0.00000 2.05392 R18 2.93695 0.00000 -0.00010 0.00003 -0.00007 2.93689 R19 2.06745 0.00000 0.00002 0.00000 0.00002 2.06747 R20 2.93741 0.00001 -0.00008 0.00010 0.00002 2.93743 R21 2.06839 0.00000 0.00004 -0.00002 0.00001 2.06840 R22 2.06893 0.00000 0.00000 -0.00001 -0.00001 2.06893 R23 2.93666 0.00003 0.00015 0.00012 0.00027 2.93693 R24 2.06840 0.00000 0.00006 -0.00005 0.00001 2.06841 R25 2.06891 0.00000 0.00002 -0.00001 0.00001 2.06892 R26 2.86213 -0.00004 -0.00013 -0.00004 -0.00016 2.86196 R27 2.06746 0.00000 -0.00010 0.00006 -0.00004 2.06742 R28 2.05392 0.00000 -0.00001 0.00001 0.00000 2.05392 A1 1.83114 0.00001 -0.00002 0.00003 0.00002 1.83115 A2 1.95292 0.00000 0.00020 -0.00003 0.00017 1.95309 A3 1.91130 0.00001 0.00002 0.00007 0.00009 1.91140 A4 1.86957 -0.00001 -0.00008 -0.00018 -0.00026 1.86931 A5 1.98829 -0.00001 0.00001 -0.00004 -0.00004 1.98825 A6 1.83115 0.00001 0.00005 -0.00002 0.00003 1.83118 A7 1.95278 0.00001 0.00024 0.00002 0.00026 1.95304 A8 1.91155 0.00000 -0.00006 -0.00003 -0.00009 1.91146 A9 1.86947 -0.00001 0.00005 -0.00013 -0.00008 1.86938 A10 1.98768 0.00001 0.00001 0.00017 0.00018 1.98786 A11 1.90952 0.00000 -0.00005 0.00006 0.00000 1.90952 A12 1.90343 -0.00001 0.00004 -0.00013 -0.00009 1.90334 A13 1.90355 0.00000 0.00006 -0.00010 -0.00005 1.90350 A14 1.92835 0.00000 0.00006 0.00001 0.00008 1.92842 A15 1.92810 0.00001 -0.00001 0.00018 0.00017 1.92827 A16 1.89049 0.00000 -0.00010 -0.00001 -0.00011 1.89038 A17 1.90432 -0.00002 -0.00003 -0.00013 -0.00016 1.90416 A18 1.90443 -0.00001 -0.00008 -0.00013 -0.00021 1.90422 A19 1.07396 0.00001 0.00016 -0.00003 0.00013 1.07409 A20 1.99682 0.00001 0.00004 -0.00003 0.00001 1.99683 A21 2.12403 -0.00001 -0.00005 -0.00001 -0.00006 2.12397 A22 2.16222 0.00000 0.00002 0.00003 0.00005 2.16228 A23 1.85593 0.00000 0.00018 0.00006 0.00023 1.85616 A24 1.89988 0.00001 -0.00008 0.00010 0.00001 1.89989 A25 1.91909 -0.00001 -0.00030 -0.00016 -0.00046 1.91864 A26 1.64129 0.00000 0.00030 0.00015 0.00045 1.64174 A27 2.39288 0.00002 -0.00006 0.00006 0.00000 2.39288 A28 1.61726 -0.00002 -0.00050 -0.00019 -0.00069 1.61657 A29 1.88619 -0.00001 -0.00001 -0.00012 -0.00013 1.88606 A30 1.96765 0.00000 -0.00008 0.00007 -0.00001 1.96764 A31 1.93243 0.00001 0.00028 0.00006 0.00034 1.93277 A32 1.91104 0.00000 -0.00008 -0.00005 -0.00013 1.91090 A33 1.90199 0.00001 0.00001 0.00007 0.00007 1.90206 A34 1.90229 0.00001 0.00011 0.00007 0.00018 1.90247 A35 1.93649 0.00000 -0.00012 -0.00004 -0.00015 1.93633 A36 1.94455 -0.00001 0.00004 -0.00002 0.00002 1.94457 A37 1.86642 0.00000 0.00005 -0.00003 0.00002 1.86644 A38 1.91088 -0.00001 0.00005 -0.00002 0.00003 1.91091 A39 1.93639 0.00000 -0.00004 -0.00002 -0.00006 1.93633 A40 1.94442 0.00000 0.00008 0.00005 0.00013 1.94456 A41 1.90220 0.00001 -0.00005 -0.00004 -0.00009 1.90211 A42 1.90239 0.00000 0.00000 0.00003 0.00002 1.90241 A43 1.86652 0.00000 -0.00004 0.00000 -0.00004 1.86648 A44 1.89949 0.00001 -0.00008 0.00018 0.00010 1.89959 A45 1.85622 0.00001 0.00011 0.00005 0.00016 1.85638 A46 1.91859 0.00000 0.00005 -0.00002 0.00003 1.91862 A47 2.39223 0.00001 -0.00003 0.00023 0.00020 2.39243 A48 1.64230 0.00001 0.00010 0.00000 0.00010 1.64240 A49 1.88632 -0.00001 -0.00006 -0.00017 -0.00023 1.88609 A50 1.93287 -0.00001 -0.00010 -0.00004 -0.00013 1.93274 A51 1.96767 0.00000 0.00008 0.00000 0.00008 1.96775 A52 1.99687 0.00000 -0.00003 -0.00001 -0.00004 1.99682 A53 2.16225 0.00000 0.00003 0.00000 0.00003 2.16228 A54 2.12395 0.00000 0.00001 0.00001 0.00002 2.12397 D1 -0.00137 0.00000 0.00011 0.00027 0.00038 -0.00099 D2 2.01967 0.00001 0.00032 0.00011 0.00043 2.02010 D3 -2.14149 0.00000 0.00010 0.00010 0.00020 -2.14129 D4 -2.02259 0.00001 0.00012 0.00048 0.00060 -2.02199 D5 -0.00155 0.00001 0.00032 0.00032 0.00064 -0.00091 D6 2.12048 0.00000 0.00010 0.00031 0.00041 2.12089 D7 2.13933 0.00001 0.00012 0.00028 0.00040 2.13973 D8 -2.12282 0.00001 0.00033 0.00012 0.00044 -2.12237 D9 -0.00079 0.00000 0.00011 0.00010 0.00021 -0.00057 D10 0.20063 0.00001 0.00018 0.00019 0.00037 0.20099 D11 2.27874 0.00000 0.00036 0.00008 0.00044 2.27918 D12 -1.88944 -0.00001 0.00016 0.00010 0.00026 -1.88918 D13 0.97595 -0.00001 -0.00019 -0.00011 -0.00030 0.97565 D14 -1.05231 0.00000 -0.00024 -0.00004 -0.00028 -1.05259 D15 3.11119 -0.00001 -0.00035 -0.00008 -0.00043 3.11076 D16 3.02014 0.00001 -0.00020 -0.00004 -0.00024 3.01990 D17 0.99188 0.00001 -0.00024 0.00002 -0.00022 0.99166 D18 -1.12781 0.00000 -0.00035 -0.00001 -0.00037 -1.12818 D19 -0.19838 -0.00001 -0.00036 -0.00063 -0.00099 -0.19936 D20 -2.27629 -0.00002 -0.00069 -0.00057 -0.00126 -2.27754 D21 1.89166 -0.00001 -0.00040 -0.00058 -0.00098 1.89069 D22 2.52012 -0.00001 -0.00012 0.00003 -0.00008 2.52004 D23 -1.76548 0.00000 0.00010 -0.00006 0.00004 -1.76544 D24 1.05364 0.00000 -0.00008 -0.00014 -0.00022 1.05341 D25 -0.97473 0.00001 -0.00003 -0.00006 -0.00009 -0.97482 D26 -3.10987 0.00000 -0.00022 -0.00008 -0.00030 -3.11018 D27 -0.99036 -0.00001 -0.00011 -0.00020 -0.00031 -0.99067 D28 -3.01873 0.00000 -0.00006 -0.00012 -0.00018 -3.01890 D29 1.12931 -0.00001 -0.00025 -0.00014 -0.00039 1.12892 D30 -2.40329 0.00000 -0.00044 -0.00039 -0.00083 -2.40411 D31 1.78046 0.00000 -0.00044 -0.00038 -0.00082 1.77964 D32 -0.33365 -0.00001 -0.00040 -0.00060 -0.00100 -0.33465 D33 2.40227 0.00000 0.00050 0.00056 0.00106 2.40333 D34 -1.78156 0.00001 0.00046 0.00067 0.00113 -1.78042 D35 0.33271 0.00001 0.00047 0.00079 0.00126 0.33397 D36 2.25894 0.00000 -0.00009 -0.00008 -0.00017 2.25876 D37 -1.02952 0.00001 0.00020 0.00012 0.00032 -1.02920 D38 -1.48276 0.00000 0.00008 0.00010 0.00018 -1.48259 D39 1.00792 0.00002 0.00019 0.00020 0.00039 1.00831 D40 -3.13372 0.00002 0.00050 0.00023 0.00073 -3.13299 D41 2.12710 0.00000 -0.00016 0.00030 0.00014 2.12724 D42 1.67386 -0.00001 -0.00028 0.00028 0.00000 1.67386 D43 -2.11865 0.00001 -0.00017 0.00038 0.00021 -2.11843 D44 0.02290 0.00001 0.00014 0.00042 0.00055 0.02345 D45 0.00004 0.00000 -0.00012 -0.00001 -0.00013 -0.00009 D46 -3.12558 -0.00001 -0.00024 -0.00007 -0.00031 -3.12589 D47 3.12623 0.00001 0.00025 -0.00020 0.00005 3.12628 D48 0.00061 0.00000 0.00013 -0.00026 -0.00013 0.00048 D49 1.05258 0.00000 0.00013 -0.00009 0.00004 1.05262 D50 -3.10960 -0.00001 -0.00006 -0.00013 -0.00018 -3.10978 D51 -1.07855 0.00000 0.00007 -0.00009 -0.00002 -1.07857 D52 1.09262 0.00000 0.00043 0.00000 0.00043 1.09305 D53 -3.06956 0.00000 0.00024 -0.00003 0.00021 -3.06935 D54 -1.03851 0.00001 0.00036 0.00001 0.00037 -1.03814 D55 -0.95617 -0.00001 -0.00003 -0.00014 -0.00017 -0.95634 D56 1.16484 -0.00001 -0.00022 -0.00018 -0.00039 1.16445 D57 -3.08730 -0.00001 -0.00009 -0.00014 -0.00023 -3.08753 D58 -3.11907 -0.00001 -0.00011 -0.00019 -0.00030 -3.11937 D59 -0.99807 -0.00001 -0.00030 -0.00022 -0.00052 -0.99859 D60 1.03298 0.00000 -0.00017 -0.00018 -0.00036 1.03263 D61 0.00005 0.00000 -0.00003 -0.00002 -0.00006 -0.00001 D62 2.10023 0.00000 -0.00009 -0.00010 -0.00019 2.10004 D63 -2.10551 0.00000 -0.00012 -0.00008 -0.00020 -2.10570 D64 -2.10004 -0.00001 0.00008 -0.00005 0.00003 -2.10001 D65 0.00014 0.00000 0.00003 -0.00013 -0.00010 0.00004 D66 2.07759 0.00000 0.00000 -0.00011 -0.00011 2.07748 D67 2.10567 0.00000 0.00007 0.00002 0.00009 2.10576 D68 -2.07734 0.00000 0.00002 -0.00005 -0.00003 -2.07737 D69 0.00011 0.00001 -0.00001 -0.00004 -0.00004 0.00007 D70 -1.05278 0.00001 -0.00003 0.00008 0.00006 -1.05273 D71 -1.09394 0.00000 -0.00003 0.00017 0.00013 -1.09381 D72 0.95617 0.00001 0.00003 0.00015 0.00017 0.95634 D73 3.11947 0.00000 0.00002 0.00001 0.00003 3.11950 D74 3.10948 0.00000 0.00002 0.00014 0.00017 3.10965 D75 3.06832 0.00000 0.00002 0.00023 0.00025 3.06857 D76 -1.16475 0.00001 0.00008 0.00021 0.00029 -1.16446 D77 0.99855 0.00000 0.00007 0.00007 0.00015 0.99869 D78 1.07815 0.00000 0.00010 0.00015 0.00025 1.07840 D79 1.03699 0.00000 0.00010 0.00024 0.00033 1.03732 D80 3.08710 0.00001 0.00016 0.00022 0.00037 3.08747 D81 -1.03279 0.00000 0.00015 0.00008 0.00023 -1.03255 D82 1.02905 0.00000 0.00004 0.00001 0.00005 1.02910 D83 -2.12812 0.00001 0.00016 0.00007 0.00023 -2.12789 D84 1.48248 0.00000 0.00011 0.00004 0.00014 1.48262 D85 -1.67469 0.00001 0.00023 0.00009 0.00032 -1.67437 D86 -1.00814 -0.00001 0.00011 -0.00014 -0.00003 -1.00817 D87 2.11787 0.00000 0.00023 -0.00008 0.00015 2.11802 D88 3.13283 0.00000 0.00023 0.00002 0.00025 3.13308 D89 -0.02434 0.00001 0.00034 0.00008 0.00042 -0.02391 Item Value Threshold Converged? Maximum Force 0.000054 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.002276 0.001800 NO RMS Displacement 0.000347 0.001200 YES Predicted change in Energy=-1.529657D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.457985 0.773773 -0.839209 2 6 0 -0.457790 -0.781046 -0.832801 3 6 0 -2.312698 0.001007 0.308546 4 1 0 -3.382623 -0.000400 0.067207 5 1 0 -2.184136 0.006071 1.403550 6 8 0 -1.712086 1.143579 -0.265121 7 8 0 -1.711262 -1.146468 -0.254432 8 1 0 -0.437831 1.177819 -1.855999 9 1 0 -0.438459 -1.193401 -1.846247 10 6 0 1.989756 0.667347 -0.697786 11 6 0 0.772466 1.295374 -0.051646 12 6 0 0.685708 0.782542 1.412870 13 6 0 0.686170 -0.771869 1.418856 14 6 0 0.773221 -1.295926 -0.041688 15 6 0 1.990114 -0.672201 -0.692693 16 1 0 2.792220 1.272031 -1.112194 17 1 0 0.796257 2.388847 -0.078473 18 1 0 1.535827 1.176226 1.978865 19 1 0 1.536503 -1.160670 1.987906 20 1 0 0.797529 -2.389534 -0.060058 21 1 0 2.793100 -1.279586 -1.102108 22 1 0 -0.219857 -1.170081 1.887030 23 1 0 -0.220520 1.183827 1.878026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554831 0.000000 3 C 2.313972 2.314079 0.000000 4 H 3.158234 3.158175 1.096807 0.000000 5 H 2.932393 2.932761 1.102537 1.795056 0.000000 6 O 1.427972 2.366368 1.412550 2.051785 2.073938 7 O 2.366430 1.428017 1.412575 2.051919 2.073852 8 H 1.094313 2.210087 3.096008 3.709274 3.879076 9 H 2.210040 1.094296 3.095563 3.708458 3.879085 10 C 2.454131 2.847201 4.468536 5.467500 4.719562 11 C 1.551235 2.536780 3.365020 4.354069 3.538558 12 C 2.525861 2.965710 3.289494 4.356045 2.973046 13 C 2.965967 2.525607 3.289884 4.356283 2.973900 14 C 2.536840 1.551242 3.365649 4.354456 3.539755 15 C 2.847015 2.454325 4.468766 5.467638 4.720026 16 H 3.299487 3.854317 5.449238 6.413950 5.718019 17 H 2.181812 3.491398 3.939183 4.815886 4.093502 18 H 3.475457 3.963697 4.356863 5.406481 3.941875 19 H 3.963915 3.475300 4.357303 5.406765 3.942830 20 H 3.491403 2.181787 3.940059 4.816413 4.095289 21 H 3.854212 3.299903 5.449682 6.414295 5.718751 22 H 3.356732 2.757796 2.871069 3.831840 2.339973 23 H 2.758242 3.356428 2.870460 3.831495 2.338381 6 7 8 9 10 6 O 0.000000 7 O 2.290072 0.000000 8 H 2.038575 3.096603 0.000000 9 H 3.095732 2.038652 2.371241 0.000000 10 C 3.757343 4.145361 2.737739 3.267656 0.000000 11 C 2.498322 3.488927 2.175851 3.298626 1.514499 12 C 2.948800 3.499492 3.479093 3.973657 2.483682 13 C 3.500908 2.947524 3.973580 3.478991 2.872430 14 C 3.489678 2.498049 3.298149 2.176031 2.401013 15 C 4.145619 3.757284 3.266615 2.738668 1.339557 16 H 4.585064 5.183266 3.315924 4.129707 1.086889 17 H 2.806655 4.337863 2.479749 4.181154 2.184387 18 H 3.947845 4.574507 4.312947 4.913698 2.762150 19 H 4.575917 3.946677 4.913464 4.313035 3.280247 20 H 4.338560 2.806604 4.180613 2.479691 3.342547 21 H 5.183530 4.585363 4.128694 3.317250 2.144619 22 H 3.494498 2.609733 4.423845 3.739744 3.865204 23 H 2.611411 3.492845 3.740348 4.423677 3.433202 11 12 13 14 15 11 C 0.000000 12 C 1.554134 0.000000 13 C 2.538369 1.554423 0.000000 14 C 2.591319 2.538391 1.554156 0.000000 15 C 2.401032 2.872481 2.483715 1.514487 0.000000 16 H 2.281385 3.324597 3.875461 3.437550 2.144620 17 H 1.094061 2.194662 3.499177 3.685028 3.342539 18 H 2.172532 1.094550 2.197864 3.282642 3.280287 19 H 3.282632 2.197860 1.094554 2.172589 2.762241 20 H 3.685002 3.499155 2.194636 1.094032 2.184426 21 H 3.437565 3.875383 3.324484 2.281375 1.086888 22 H 3.289626 2.203999 1.094826 2.173015 3.433194 23 H 2.173039 1.094829 2.204013 3.289681 3.865273 16 17 18 19 20 16 H 0.000000 17 H 2.509925 0.000000 18 H 3.338016 2.500011 0.000000 19 H 4.135877 4.173362 2.336914 0.000000 20 H 4.300331 4.778416 4.173361 2.500069 0.000000 21 H 2.551638 4.300303 4.135716 3.337868 2.510011 22 H 4.902231 4.190663 2.931897 1.759280 2.512627 23 H 4.245680 2.512727 1.759256 2.931871 4.190645 21 22 23 21 H 0.000000 22 H 4.245568 0.000000 23 H 4.902195 2.353926 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 0.428587 -0.777954 -0.824625 2 6 0 0.428436 0.776877 -0.825668 3 6 0 2.290130 0.000245 0.308306 4 1 0 3.358594 0.000460 0.060572 5 1 0 2.168116 0.000433 1.404071 6 8 0 1.686097 -1.145044 -0.256278 7 8 0 1.685343 1.145027 -0.256560 8 1 0 0.402355 -1.186868 -1.839328 9 1 0 0.403049 1.184371 -1.840944 10 6 0 -2.018264 -0.670774 -0.669085 11 6 0 -0.797135 -1.295736 -0.027230 12 6 0 -0.701624 -0.775894 1.434267 13 6 0 -0.702045 0.778529 1.432805 14 6 0 -0.797822 1.295582 -0.029687 15 6 0 -2.018587 0.668783 -0.670410 16 1 0 -2.823193 -1.277412 -1.075786 17 1 0 -0.821090 -2.389324 -0.048674 18 1 0 -1.548345 -1.166834 2.007214 19 1 0 -1.548959 1.170079 2.005058 20 1 0 -0.822237 2.389090 -0.053153 21 1 0 -2.824005 1.274224 -1.077924 22 1 0 0.206766 1.178950 1.893641 23 1 0 0.207368 -1.174974 1.895915 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0113468 1.1809729 1.0821812 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 676.8587770439 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 7.26D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Exercise 2 - thursday\Reactants\exo_b3lyp_optmin.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000314 0.000035 0.000042 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.584880245 A.U. after 7 cycles NFock= 7 Conv=0.31D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001313 -0.000008104 -0.000006132 2 6 -0.000008054 0.000004891 0.000013943 3 6 -0.000004624 -0.000000869 0.000012484 4 1 0.000001730 -0.000004674 0.000003486 5 1 0.000008205 0.000001591 -0.000010812 6 8 -0.000004557 0.000004435 0.000006704 7 8 -0.000013924 0.000005107 -0.000024525 8 1 -0.000000228 -0.000008481 -0.000003965 9 1 0.000011998 -0.000003881 -0.000016877 10 6 -0.000009269 -0.000006296 -0.000012325 11 6 0.000008652 0.000003412 0.000003948 12 6 0.000009485 0.000025870 0.000001150 13 6 0.000018883 -0.000033535 0.000012897 14 6 -0.000014136 0.000027688 0.000023652 15 6 -0.000000203 0.000006890 0.000012966 16 1 0.000005818 -0.000001946 0.000003624 17 1 -0.000005350 -0.000002995 0.000002777 18 1 -0.000004507 -0.000004594 -0.000002973 19 1 -0.000004582 0.000005466 -0.000007239 20 1 0.000003187 -0.000013148 0.000000845 21 1 -0.000004165 0.000001352 -0.000015474 22 1 0.000002699 0.000002625 -0.000000095 23 1 0.000001629 -0.000000802 0.000001939 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033535 RMS 0.000010405 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000018273 RMS 0.000004433 Search for a local minimum. Step number 20 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 20 DE= -1.94D-07 DEPred=-1.53D-07 R= 1.27D+00 Trust test= 1.27D+00 RLast= 4.35D-03 DXMaxT set to 2.60D+00 ITU= 0 0 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00648 0.00681 0.00949 0.01666 0.01731 Eigenvalues --- 0.01874 0.02158 0.02771 0.03124 0.03439 Eigenvalues --- 0.03841 0.03936 0.04337 0.04615 0.04747 Eigenvalues --- 0.05139 0.05581 0.05728 0.06653 0.06964 Eigenvalues --- 0.07102 0.07306 0.07417 0.07864 0.08161 Eigenvalues --- 0.08335 0.09060 0.09687 0.09821 0.10669 Eigenvalues --- 0.11110 0.11532 0.12123 0.12633 0.14730 Eigenvalues --- 0.15984 0.16040 0.16702 0.19076 0.23177 Eigenvalues --- 0.25150 0.26576 0.28438 0.29592 0.30568 Eigenvalues --- 0.31638 0.31785 0.32518 0.32756 0.33038 Eigenvalues --- 0.33323 0.34025 0.34765 0.35205 0.35350 Eigenvalues --- 0.35587 0.35966 0.37033 0.41357 0.42154 Eigenvalues --- 0.43113 0.44339 0.47882 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-1.11693247D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.24402 -0.21351 -0.08120 0.05344 -0.00275 Iteration 1 RMS(Cart)= 0.00017066 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93821 -0.00001 -0.00009 0.00005 -0.00005 2.93816 R2 2.69848 0.00001 -0.00002 0.00004 0.00002 2.69850 R3 2.06795 0.00000 0.00007 -0.00003 0.00004 2.06799 R4 2.93141 0.00001 0.00004 0.00002 0.00006 2.93147 R5 2.69856 0.00000 -0.00003 0.00000 -0.00003 2.69854 R6 2.06792 0.00001 0.00003 0.00001 0.00004 2.06795 R7 2.93142 0.00001 0.00000 0.00003 0.00004 2.93146 R8 2.07267 0.00000 -0.00002 0.00000 -0.00002 2.07265 R9 2.08349 -0.00001 -0.00001 -0.00002 -0.00003 2.08347 R10 2.66933 0.00000 0.00001 0.00000 0.00001 2.66934 R11 2.66938 0.00000 0.00001 0.00000 0.00001 2.66939 R12 4.11176 0.00000 0.00008 -0.00004 0.00004 4.11180 R13 4.11210 0.00001 -0.00013 0.00005 -0.00008 4.11202 R14 4.68594 0.00000 -0.00018 0.00020 0.00002 4.68596 R15 2.86199 0.00000 -0.00005 0.00001 -0.00004 2.86195 R16 2.53140 -0.00001 0.00002 -0.00005 -0.00003 2.53137 R17 2.05392 0.00000 0.00000 0.00000 0.00000 2.05392 R18 2.93689 0.00000 -0.00001 -0.00001 -0.00002 2.93686 R19 2.06747 0.00000 0.00000 -0.00001 0.00000 2.06747 R20 2.93743 0.00002 0.00004 0.00001 0.00005 2.93749 R21 2.06840 -0.00001 0.00000 0.00000 -0.00001 2.06839 R22 2.06893 0.00000 -0.00001 0.00001 0.00000 2.06893 R23 2.93693 0.00000 0.00007 -0.00002 0.00005 2.93698 R24 2.06841 -0.00001 -0.00001 -0.00001 -0.00002 2.06839 R25 2.06892 0.00000 0.00000 0.00000 0.00000 2.06892 R26 2.86196 0.00000 -0.00003 0.00000 -0.00002 2.86194 R27 2.06742 0.00001 0.00000 0.00002 0.00002 2.06744 R28 2.05392 0.00000 0.00000 0.00000 0.00000 2.05392 A1 1.83115 0.00000 -0.00001 0.00000 -0.00001 1.83114 A2 1.95309 0.00000 -0.00001 0.00001 -0.00001 1.95308 A3 1.91140 0.00000 0.00004 0.00000 0.00003 1.91143 A4 1.86931 0.00000 -0.00001 0.00003 0.00001 1.86933 A5 1.98825 0.00000 0.00000 0.00001 0.00001 1.98826 A6 1.83118 0.00000 0.00002 -0.00002 0.00000 1.83118 A7 1.95304 0.00000 0.00006 -0.00002 0.00003 1.95308 A8 1.91146 0.00000 -0.00002 -0.00003 -0.00005 1.91141 A9 1.86938 0.00000 0.00000 -0.00002 -0.00002 1.86936 A10 1.98786 0.00001 0.00007 0.00008 0.00015 1.98801 A11 1.90952 0.00000 0.00002 0.00002 0.00004 1.90956 A12 1.90334 0.00000 0.00001 0.00005 0.00006 1.90340 A13 1.90350 0.00000 0.00000 -0.00001 -0.00001 1.90349 A14 1.92842 0.00000 0.00002 -0.00004 -0.00002 1.92840 A15 1.92827 0.00000 0.00001 -0.00002 0.00000 1.92827 A16 1.89038 0.00000 -0.00006 0.00000 -0.00006 1.89032 A17 1.90416 0.00000 -0.00001 -0.00005 -0.00006 1.90410 A18 1.90422 0.00000 -0.00003 -0.00005 -0.00008 1.90413 A19 1.07409 0.00000 0.00006 -0.00004 0.00002 1.07411 A20 1.99683 0.00000 0.00000 0.00000 -0.00001 1.99683 A21 2.12397 0.00000 -0.00002 0.00003 0.00002 2.12399 A22 2.16228 0.00000 0.00002 -0.00003 -0.00001 2.16227 A23 1.85616 -0.00001 0.00004 -0.00003 0.00001 1.85617 A24 1.89989 0.00001 0.00003 0.00002 0.00005 1.89994 A25 1.91864 0.00000 -0.00008 -0.00004 -0.00012 1.91851 A26 1.64174 -0.00001 0.00005 -0.00001 0.00005 1.64179 A27 2.39288 0.00001 0.00004 0.00002 0.00005 2.39293 A28 1.61657 0.00000 -0.00011 -0.00005 -0.00016 1.61641 A29 1.88606 0.00000 -0.00006 0.00003 -0.00003 1.88603 A30 1.96764 0.00000 0.00001 0.00003 0.00004 1.96769 A31 1.93277 0.00000 0.00006 -0.00002 0.00005 1.93282 A32 1.91090 0.00000 -0.00002 -0.00001 -0.00003 1.91087 A33 1.90206 0.00000 0.00002 0.00000 0.00002 1.90208 A34 1.90247 0.00000 0.00006 0.00000 0.00006 1.90254 A35 1.93633 0.00000 -0.00006 0.00001 -0.00005 1.93628 A36 1.94457 0.00000 0.00001 -0.00001 0.00000 1.94457 A37 1.86644 0.00000 -0.00001 0.00002 0.00001 1.86645 A38 1.91091 -0.00001 -0.00001 0.00000 -0.00001 1.91089 A39 1.93633 0.00000 -0.00003 0.00000 -0.00003 1.93630 A40 1.94456 0.00000 0.00005 -0.00003 0.00002 1.94457 A41 1.90211 0.00000 -0.00001 -0.00003 -0.00004 1.90207 A42 1.90241 0.00000 0.00001 0.00003 0.00004 1.90246 A43 1.86648 0.00000 -0.00001 0.00003 0.00002 1.86650 A44 1.89959 0.00001 0.00006 0.00008 0.00014 1.89973 A45 1.85638 -0.00001 0.00003 -0.00007 -0.00004 1.85634 A46 1.91862 0.00000 -0.00002 0.00003 0.00001 1.91863 A47 2.39243 0.00001 0.00011 0.00008 0.00019 2.39263 A48 1.64240 -0.00001 0.00000 -0.00014 -0.00014 1.64226 A49 1.88609 0.00000 -0.00008 0.00002 -0.00006 1.88603 A50 1.93274 0.00000 0.00000 -0.00003 -0.00004 1.93270 A51 1.96775 0.00000 0.00001 -0.00002 -0.00002 1.96773 A52 1.99682 0.00000 0.00000 0.00001 0.00000 1.99683 A53 2.16228 -0.00001 0.00000 -0.00002 -0.00002 2.16226 A54 2.12397 0.00000 0.00000 0.00002 0.00002 2.12400 D1 -0.00099 0.00000 0.00009 0.00021 0.00030 -0.00069 D2 2.02010 0.00000 0.00013 0.00016 0.00029 2.02038 D3 -2.14129 0.00000 0.00001 0.00014 0.00015 -2.14114 D4 -2.02199 0.00000 0.00012 0.00017 0.00029 -2.02170 D5 -0.00091 0.00000 0.00015 0.00013 0.00028 -0.00063 D6 2.12089 0.00000 0.00004 0.00010 0.00014 2.12103 D7 2.13973 0.00001 0.00011 0.00021 0.00032 2.14005 D8 -2.12237 0.00001 0.00014 0.00016 0.00031 -2.12206 D9 -0.00057 0.00000 0.00003 0.00014 0.00017 -0.00040 D10 0.20099 0.00000 0.00006 0.00002 0.00009 0.20108 D11 2.27918 0.00000 0.00004 0.00004 0.00008 2.27926 D12 -1.88918 0.00000 0.00002 0.00002 0.00005 -1.88913 D13 0.97565 0.00000 -0.00006 -0.00006 -0.00012 0.97553 D14 -1.05259 0.00000 -0.00002 -0.00009 -0.00011 -1.05270 D15 3.11076 0.00000 -0.00007 -0.00006 -0.00013 3.11063 D16 3.01990 0.00000 -0.00004 -0.00006 -0.00010 3.01980 D17 0.99166 0.00000 0.00000 -0.00010 -0.00010 0.99156 D18 -1.12818 0.00000 -0.00005 -0.00006 -0.00011 -1.12829 D19 -0.19936 -0.00001 -0.00022 -0.00036 -0.00058 -0.19994 D20 -2.27754 -0.00001 -0.00029 -0.00032 -0.00060 -2.27815 D21 1.89069 0.00000 -0.00019 -0.00037 -0.00056 1.89013 D22 2.52004 0.00000 -0.00004 -0.00002 -0.00006 2.51997 D23 -1.76544 0.00000 0.00000 -0.00007 -0.00006 -1.76550 D24 1.05341 0.00000 -0.00005 -0.00011 -0.00016 1.05325 D25 -0.97482 0.00000 -0.00001 -0.00014 -0.00015 -0.97497 D26 -3.11018 0.00000 -0.00003 -0.00008 -0.00011 -3.11029 D27 -0.99067 0.00000 -0.00010 -0.00012 -0.00022 -0.99089 D28 -3.01890 -0.00001 -0.00006 -0.00015 -0.00020 -3.01911 D29 1.12892 0.00000 -0.00008 -0.00009 -0.00017 1.12875 D30 -2.40411 0.00000 -0.00017 -0.00027 -0.00044 -2.40455 D31 1.77964 0.00000 -0.00021 -0.00030 -0.00051 1.77914 D32 -0.33465 0.00000 -0.00020 -0.00025 -0.00045 -0.33510 D33 2.40333 0.00001 0.00024 0.00045 0.00069 2.40401 D34 -1.78042 0.00001 0.00026 0.00046 0.00072 -1.77970 D35 0.33397 0.00000 0.00026 0.00040 0.00066 0.33462 D36 2.25876 0.00000 -0.00004 -0.00010 -0.00014 2.25863 D37 -1.02920 0.00000 0.00008 -0.00005 0.00003 -1.02917 D38 -1.48259 0.00000 0.00006 -0.00007 0.00000 -1.48259 D39 1.00831 0.00000 0.00011 -0.00003 0.00008 1.00839 D40 -3.13299 0.00000 0.00016 -0.00001 0.00015 -3.13284 D41 2.12724 0.00000 0.00006 0.00000 0.00006 2.12730 D42 1.67386 0.00000 0.00004 -0.00002 0.00002 1.67388 D43 -2.11843 0.00000 0.00008 0.00002 0.00010 -2.11833 D44 0.02345 0.00000 0.00013 0.00004 0.00017 0.02363 D45 -0.00009 0.00000 -0.00003 0.00003 0.00000 -0.00009 D46 -3.12589 0.00000 -0.00012 -0.00014 -0.00026 -3.12615 D47 3.12628 0.00000 -0.00001 -0.00002 -0.00003 3.12626 D48 0.00048 -0.00001 -0.00009 -0.00020 -0.00029 0.00019 D49 1.05262 0.00000 -0.00003 0.00000 -0.00002 1.05260 D50 -3.10978 0.00000 -0.00010 0.00001 -0.00009 -3.10987 D51 -1.07857 0.00000 -0.00006 0.00003 -0.00004 -1.07861 D52 1.09305 0.00000 -0.00001 0.00006 0.00005 1.09310 D53 -3.06935 0.00000 -0.00008 0.00006 -0.00002 -3.06937 D54 -1.03814 0.00000 -0.00005 0.00008 0.00003 -1.03810 D55 -0.95634 0.00000 -0.00006 0.00001 -0.00005 -0.95639 D56 1.16445 0.00000 -0.00013 0.00001 -0.00012 1.16433 D57 -3.08753 0.00000 -0.00009 0.00003 -0.00006 -3.08759 D58 -3.11937 0.00000 -0.00007 -0.00004 -0.00011 -3.11949 D59 -0.99859 0.00000 -0.00015 -0.00004 -0.00019 -0.99877 D60 1.03263 0.00000 -0.00011 -0.00002 -0.00013 1.03250 D61 -0.00001 0.00000 -0.00002 0.00001 -0.00001 -0.00002 D62 2.10004 0.00000 -0.00006 -0.00002 -0.00008 2.09996 D63 -2.10570 0.00000 -0.00006 -0.00001 -0.00006 -2.10576 D64 -2.10001 0.00000 0.00001 0.00002 0.00002 -2.09999 D65 0.00004 0.00000 -0.00003 -0.00002 -0.00005 -0.00001 D66 2.07748 0.00000 -0.00003 0.00000 -0.00003 2.07745 D67 2.10576 0.00000 0.00005 0.00000 0.00005 2.10581 D68 -2.07737 0.00000 0.00001 -0.00004 -0.00002 -2.07739 D69 0.00007 0.00000 0.00001 -0.00002 -0.00001 0.00006 D70 -1.05273 0.00000 0.00003 0.00001 0.00004 -1.05269 D71 -1.09381 0.00000 0.00006 0.00012 0.00018 -1.09363 D72 0.95634 0.00000 0.00006 -0.00002 0.00004 0.95639 D73 3.11950 0.00000 0.00002 -0.00006 -0.00004 3.11946 D74 3.10965 0.00000 0.00008 0.00003 0.00011 3.10976 D75 3.06857 0.00000 0.00011 0.00013 0.00025 3.06882 D76 -1.16446 0.00000 0.00011 0.00000 0.00011 -1.16436 D77 0.99869 0.00000 0.00007 -0.00004 0.00003 0.99872 D78 1.07840 0.00000 0.00009 -0.00001 0.00008 1.07848 D79 1.03732 0.00000 0.00012 0.00010 0.00022 1.03754 D80 3.08747 0.00000 0.00012 -0.00004 0.00008 3.08755 D81 -1.03255 0.00000 0.00008 -0.00008 0.00000 -1.03256 D82 1.02910 0.00001 0.00001 0.00006 0.00007 1.02918 D83 -2.12789 0.00001 0.00010 0.00023 0.00033 -2.12756 D84 1.48262 0.00001 0.00005 0.00001 0.00006 1.48269 D85 -1.67437 0.00001 0.00013 0.00018 0.00032 -1.67405 D86 -1.00817 -0.00001 -0.00004 -0.00001 -0.00005 -1.00822 D87 2.11802 0.00000 0.00004 0.00016 0.00021 2.11822 D88 3.13308 0.00000 0.00002 0.00003 0.00005 3.13313 D89 -0.02391 0.00000 0.00010 0.00021 0.00031 -0.02361 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001050 0.001800 YES RMS Displacement 0.000171 0.001200 YES Predicted change in Energy=-2.973517D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5548 -DE/DX = 0.0 ! ! R2 R(1,6) 1.428 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0943 -DE/DX = 0.0 ! ! R4 R(1,11) 1.5512 -DE/DX = 0.0 ! ! R5 R(2,7) 1.428 -DE/DX = 0.0 ! ! R6 R(2,9) 1.0943 -DE/DX = 0.0 ! ! R7 R(2,14) 1.5512 -DE/DX = 0.0 ! ! R8 R(3,4) 1.0968 -DE/DX = 0.0 ! ! R9 R(3,5) 1.1025 -DE/DX = 0.0 ! ! R10 R(3,6) 1.4126 -DE/DX = 0.0 ! ! R11 R(3,7) 1.4126 -DE/DX = 0.0 ! ! R12 R(8,11) 2.1759 -DE/DX = 0.0 ! ! R13 R(9,14) 2.176 -DE/DX = 0.0 ! ! R14 R(9,20) 2.4797 -DE/DX = 0.0 ! ! R15 R(10,11) 1.5145 -DE/DX = 0.0 ! ! R16 R(10,15) 1.3396 -DE/DX = 0.0 ! ! R17 R(10,16) 1.0869 -DE/DX = 0.0 ! ! R18 R(11,12) 1.5541 -DE/DX = 0.0 ! ! R19 R(11,17) 1.0941 -DE/DX = 0.0 ! ! R20 R(12,13) 1.5544 -DE/DX = 0.0 ! ! R21 R(12,18) 1.0946 -DE/DX = 0.0 ! ! R22 R(12,23) 1.0948 -DE/DX = 0.0 ! ! R23 R(13,14) 1.5542 -DE/DX = 0.0 ! ! R24 R(13,19) 1.0946 -DE/DX = 0.0 ! ! R25 R(13,22) 1.0948 -DE/DX = 0.0 ! ! R26 R(14,15) 1.5145 -DE/DX = 0.0 ! ! R27 R(14,20) 1.094 -DE/DX = 0.0 ! ! R28 R(15,21) 1.0869 -DE/DX = 0.0 ! ! A1 A(2,1,6) 104.9172 -DE/DX = 0.0 ! ! A2 A(2,1,8) 111.9037 -DE/DX = 0.0 ! ! A3 A(2,1,11) 109.5151 -DE/DX = 0.0 ! ! A4 A(6,1,8) 107.1039 -DE/DX = 0.0 ! ! A5 A(6,1,11) 113.9184 -DE/DX = 0.0 ! ! A6 A(1,2,7) 104.9189 -DE/DX = 0.0 ! ! A7 A(1,2,9) 111.9011 -DE/DX = 0.0 ! ! A8 A(1,2,14) 109.5186 -DE/DX = 0.0 ! ! A9 A(7,2,9) 107.1078 -DE/DX = 0.0 ! ! A10 A(7,2,14) 113.8961 -DE/DX = 0.0 ! ! A11 A(4,3,5) 109.4077 -DE/DX = 0.0 ! ! A12 A(4,3,6) 109.0535 -DE/DX = 0.0 ! ! A13 A(4,3,7) 109.0626 -DE/DX = 0.0 ! ! A14 A(5,3,6) 110.4905 -DE/DX = 0.0 ! ! A15 A(5,3,7) 110.4817 -DE/DX = 0.0 ! ! A16 A(6,3,7) 108.3109 -DE/DX = 0.0 ! ! A17 A(1,6,3) 109.1002 -DE/DX = 0.0 ! ! A18 A(2,7,3) 109.1036 -DE/DX = 0.0 ! ! A19 A(2,9,20) 61.5408 -DE/DX = 0.0 ! ! A20 A(11,10,15) 114.4102 -DE/DX = 0.0 ! ! A21 A(11,10,16) 121.6945 -DE/DX = 0.0 ! ! A22 A(15,10,16) 123.8895 -DE/DX = 0.0 ! ! A23 A(1,11,10) 106.3502 -DE/DX = 0.0 ! ! A24 A(1,11,12) 108.8559 -DE/DX = 0.0 ! ! A25 A(1,11,17) 109.9298 -DE/DX = 0.0 ! ! A26 A(8,11,10) 94.0649 -DE/DX = 0.0 ! ! A27 A(8,11,12) 137.1019 -DE/DX = 0.0 ! ! A28 A(8,11,17) 92.6228 -DE/DX = 0.0 ! ! A29 A(10,11,12) 108.0634 -DE/DX = 0.0 ! ! A30 A(10,11,17) 112.7377 -DE/DX = 0.0 ! ! A31 A(12,11,17) 110.7397 -DE/DX = 0.0 ! ! A32 A(11,12,13) 109.4868 -DE/DX = 0.0 ! ! A33 A(11,12,18) 108.9802 -DE/DX = 0.0 ! ! A34 A(11,12,23) 109.0036 -DE/DX = 0.0 ! ! A35 A(13,12,18) 110.9438 -DE/DX = 0.0 ! ! A36 A(13,12,23) 111.4159 -DE/DX = 0.0 ! ! A37 A(18,12,23) 106.9392 -DE/DX = 0.0 ! ! A38 A(12,13,14) 109.4869 -DE/DX = 0.0 ! ! A39 A(12,13,19) 110.9433 -DE/DX = 0.0 ! ! A40 A(12,13,22) 111.4149 -DE/DX = 0.0 ! ! A41 A(14,13,19) 108.9829 -DE/DX = 0.0 ! ! A42 A(14,13,22) 109.0003 -DE/DX = 0.0 ! ! A43 A(19,13,22) 106.9412 -DE/DX = 0.0 ! ! A44 A(2,14,13) 108.8384 -DE/DX = 0.0 ! ! A45 A(2,14,15) 106.3627 -DE/DX = 0.0 ! ! A46 A(2,14,20) 109.929 -DE/DX = 0.0 ! ! A47 A(9,14,13) 137.0764 -DE/DX = 0.0 ! ! A48 A(9,14,15) 94.1024 -DE/DX = 0.0 ! ! A49 A(13,14,15) 108.0649 -DE/DX = 0.0 ! ! A50 A(13,14,20) 110.7377 -DE/DX = 0.0 ! ! A51 A(15,14,20) 112.7437 -DE/DX = 0.0 ! ! A52 A(10,15,14) 114.4095 -DE/DX = 0.0 ! ! A53 A(10,15,21) 123.8894 -DE/DX = 0.0 ! ! A54 A(14,15,21) 121.6947 -DE/DX = 0.0 ! ! D1 D(6,1,2,7) -0.0565 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 115.743 -DE/DX = 0.0 ! ! D3 D(6,1,2,14) -122.6869 -DE/DX = 0.0 ! ! D4 D(8,1,2,7) -115.8517 -DE/DX = 0.0 ! ! D5 D(8,1,2,9) -0.0522 -DE/DX = 0.0 ! ! D6 D(8,1,2,14) 121.5179 -DE/DX = 0.0 ! ! D7 D(11,1,2,7) 122.5975 -DE/DX = 0.0 ! ! D8 D(11,1,2,9) -121.603 -DE/DX = 0.0 ! ! D9 D(11,1,2,14) -0.0329 -DE/DX = 0.0 ! ! D10 D(2,1,6,3) 11.516 -DE/DX = 0.0 ! ! D11 D(8,1,6,3) 130.5873 -DE/DX = 0.0 ! ! D12 D(11,1,6,3) -108.242 -DE/DX = 0.0 ! ! D13 D(2,1,11,10) 55.9006 -DE/DX = 0.0 ! ! D14 D(2,1,11,12) -60.3088 -DE/DX = 0.0 ! ! D15 D(2,1,11,17) 178.2334 -DE/DX = 0.0 ! ! D16 D(6,1,11,10) 173.0274 -DE/DX = 0.0 ! ! D17 D(6,1,11,12) 56.818 -DE/DX = 0.0 ! ! D18 D(6,1,11,17) -64.6398 -DE/DX = 0.0 ! ! D19 D(1,2,7,3) -11.4226 -DE/DX = 0.0 ! ! D20 D(9,2,7,3) -130.4936 -DE/DX = 0.0 ! ! D21 D(14,2,7,3) 108.3284 -DE/DX = 0.0 ! ! D22 D(1,2,9,20) 144.3874 -DE/DX = 0.0 ! ! D23 D(7,2,9,20) -101.1524 -DE/DX = 0.0 ! ! D24 D(1,2,14,13) 60.3561 -DE/DX = 0.0 ! ! D25 D(1,2,14,15) -55.853 -DE/DX = 0.0 ! ! D26 D(1,2,14,20) -178.2001 -DE/DX = 0.0 ! ! D27 D(7,2,14,13) -56.7614 -DE/DX = 0.0 ! ! D28 D(7,2,14,15) -172.9704 -DE/DX = 0.0 ! ! D29 D(7,2,14,20) 64.6825 -DE/DX = 0.0 ! ! D30 D(4,3,6,1) -137.7454 -DE/DX = 0.0 ! ! D31 D(5,3,6,1) 101.9659 -DE/DX = 0.0 ! ! D32 D(7,3,6,1) -19.1741 -DE/DX = 0.0 ! ! D33 D(4,3,7,2) 137.7004 -DE/DX = 0.0 ! ! D34 D(5,3,7,2) -102.0106 -DE/DX = 0.0 ! ! D35 D(6,3,7,2) 19.1348 -DE/DX = 0.0 ! ! D36 D(2,9,14,20) 129.4177 -DE/DX = 0.0 ! ! D37 D(15,10,11,1) -58.9687 -DE/DX = 0.0 ! ! D38 D(15,10,11,8) -84.9459 -DE/DX = 0.0 ! ! D39 D(15,10,11,12) 57.772 -DE/DX = 0.0 ! ! D40 D(15,10,11,17) -179.507 -DE/DX = 0.0 ! ! D41 D(16,10,11,1) 121.8821 -DE/DX = 0.0 ! ! D42 D(16,10,11,8) 95.9049 -DE/DX = 0.0 ! ! D43 D(16,10,11,12) -121.3772 -DE/DX = 0.0 ! ! D44 D(16,10,11,17) 1.3438 -DE/DX = 0.0 ! ! D45 D(11,10,15,14) -0.0051 -DE/DX = 0.0 ! ! D46 D(11,10,15,21) -179.1005 -DE/DX = 0.0 ! ! D47 D(16,10,15,14) 179.1229 -DE/DX = 0.0 ! ! D48 D(16,10,15,21) 0.0275 -DE/DX = 0.0 ! ! D49 D(1,11,12,13) 60.3106 -DE/DX = 0.0 ! ! D50 D(1,11,12,18) -178.1773 -DE/DX = 0.0 ! ! D51 D(1,11,12,23) -61.7973 -DE/DX = 0.0 ! ! D52 D(8,11,12,13) 62.6271 -DE/DX = 0.0 ! ! D53 D(8,11,12,18) -175.8608 -DE/DX = 0.0 ! ! D54 D(8,11,12,23) -59.4809 -DE/DX = 0.0 ! ! D55 D(10,11,12,13) -54.7943 -DE/DX = 0.0 ! ! D56 D(10,11,12,18) 66.7178 -DE/DX = 0.0 ! ! D57 D(10,11,12,23) -176.9022 -DE/DX = 0.0 ! ! D58 D(17,11,12,13) -178.7269 -DE/DX = 0.0 ! ! D59 D(17,11,12,18) -57.2148 -DE/DX = 0.0 ! ! D60 D(17,11,12,23) 59.1651 -DE/DX = 0.0 ! ! D61 D(11,12,13,14) -0.0006 -DE/DX = 0.0 ! ! D62 D(11,12,13,19) 120.3236 -DE/DX = 0.0 ! ! D63 D(11,12,13,22) -120.6479 -DE/DX = 0.0 ! ! D64 D(18,12,13,14) -120.3217 -DE/DX = 0.0 ! ! D65 D(18,12,13,19) 0.0025 -DE/DX = 0.0 ! ! D66 D(18,12,13,22) 119.031 -DE/DX = 0.0 ! ! D67 D(23,12,13,14) 120.6512 -DE/DX = 0.0 ! ! D68 D(23,12,13,19) -119.0245 -DE/DX = 0.0 ! ! D69 D(23,12,13,22) 0.004 -DE/DX = 0.0 ! ! D70 D(12,13,14,2) -60.3169 -DE/DX = 0.0 ! ! D71 D(12,13,14,9) -62.6707 -DE/DX = 0.0 ! ! D72 D(12,13,14,15) 54.7943 -DE/DX = 0.0 ! ! D73 D(12,13,14,20) 178.7342 -DE/DX = 0.0 ! ! D74 D(19,13,14,2) 178.1698 -DE/DX = 0.0 ! ! D75 D(19,13,14,9) 175.8161 -DE/DX = 0.0 ! ! D76 D(19,13,14,15) -66.7189 -DE/DX = 0.0 ! ! D77 D(19,13,14,20) 57.221 -DE/DX = 0.0 ! ! D78 D(22,13,14,2) 61.7878 -DE/DX = 0.0 ! ! D79 D(22,13,14,9) 59.4341 -DE/DX = 0.0 ! ! D80 D(22,13,14,15) 176.8991 -DE/DX = 0.0 ! ! D81 D(22,13,14,20) -59.161 -DE/DX = 0.0 ! ! D82 D(2,14,15,10) 58.9633 -DE/DX = 0.0 ! ! D83 D(2,14,15,21) -121.9192 -DE/DX = 0.0 ! ! D84 D(9,14,15,10) 84.9481 -DE/DX = 0.0 ! ! D85 D(9,14,15,21) -95.9344 -DE/DX = 0.0 ! ! D86 D(13,14,15,10) -57.7641 -DE/DX = 0.0 ! ! D87 D(13,14,15,21) 121.3534 -DE/DX = 0.0 ! ! D88 D(20,14,15,10) 179.5124 -DE/DX = 0.0 ! ! D89 D(20,14,15,21) -1.3701 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.457985 0.773773 -0.839209 2 6 0 -0.457790 -0.781046 -0.832801 3 6 0 -2.312698 0.001007 0.308546 4 1 0 -3.382623 -0.000400 0.067207 5 1 0 -2.184136 0.006071 1.403550 6 8 0 -1.712086 1.143579 -0.265121 7 8 0 -1.711262 -1.146468 -0.254432 8 1 0 -0.437831 1.177819 -1.855999 9 1 0 -0.438459 -1.193401 -1.846247 10 6 0 1.989756 0.667347 -0.697786 11 6 0 0.772466 1.295374 -0.051646 12 6 0 0.685708 0.782542 1.412870 13 6 0 0.686170 -0.771869 1.418856 14 6 0 0.773221 -1.295926 -0.041688 15 6 0 1.990114 -0.672201 -0.692693 16 1 0 2.792220 1.272031 -1.112194 17 1 0 0.796257 2.388847 -0.078473 18 1 0 1.535827 1.176226 1.978865 19 1 0 1.536503 -1.160670 1.987906 20 1 0 0.797529 -2.389534 -0.060058 21 1 0 2.793100 -1.279586 -1.102108 22 1 0 -0.219857 -1.170081 1.887030 23 1 0 -0.220520 1.183827 1.878026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554831 0.000000 3 C 2.313972 2.314079 0.000000 4 H 3.158234 3.158175 1.096807 0.000000 5 H 2.932393 2.932761 1.102537 1.795056 0.000000 6 O 1.427972 2.366368 1.412550 2.051785 2.073938 7 O 2.366430 1.428017 1.412575 2.051919 2.073852 8 H 1.094313 2.210087 3.096008 3.709274 3.879076 9 H 2.210040 1.094296 3.095563 3.708458 3.879085 10 C 2.454131 2.847201 4.468536 5.467500 4.719562 11 C 1.551235 2.536780 3.365020 4.354069 3.538558 12 C 2.525861 2.965710 3.289494 4.356045 2.973046 13 C 2.965967 2.525607 3.289884 4.356283 2.973900 14 C 2.536840 1.551242 3.365649 4.354456 3.539755 15 C 2.847015 2.454325 4.468766 5.467638 4.720026 16 H 3.299487 3.854317 5.449238 6.413950 5.718019 17 H 2.181812 3.491398 3.939183 4.815886 4.093502 18 H 3.475457 3.963697 4.356863 5.406481 3.941875 19 H 3.963915 3.475300 4.357303 5.406765 3.942830 20 H 3.491403 2.181787 3.940059 4.816413 4.095289 21 H 3.854212 3.299903 5.449682 6.414295 5.718751 22 H 3.356732 2.757796 2.871069 3.831840 2.339973 23 H 2.758242 3.356428 2.870460 3.831495 2.338381 6 7 8 9 10 6 O 0.000000 7 O 2.290072 0.000000 8 H 2.038575 3.096603 0.000000 9 H 3.095732 2.038652 2.371241 0.000000 10 C 3.757343 4.145361 2.737739 3.267656 0.000000 11 C 2.498322 3.488927 2.175851 3.298626 1.514499 12 C 2.948800 3.499492 3.479093 3.973657 2.483682 13 C 3.500908 2.947524 3.973580 3.478991 2.872430 14 C 3.489678 2.498049 3.298149 2.176031 2.401013 15 C 4.145619 3.757284 3.266615 2.738668 1.339557 16 H 4.585064 5.183266 3.315924 4.129707 1.086889 17 H 2.806655 4.337863 2.479749 4.181154 2.184387 18 H 3.947845 4.574507 4.312947 4.913698 2.762150 19 H 4.575917 3.946677 4.913464 4.313035 3.280247 20 H 4.338560 2.806604 4.180613 2.479691 3.342547 21 H 5.183530 4.585363 4.128694 3.317250 2.144619 22 H 3.494498 2.609733 4.423845 3.739744 3.865204 23 H 2.611411 3.492845 3.740348 4.423677 3.433202 11 12 13 14 15 11 C 0.000000 12 C 1.554134 0.000000 13 C 2.538369 1.554423 0.000000 14 C 2.591319 2.538391 1.554156 0.000000 15 C 2.401032 2.872481 2.483715 1.514487 0.000000 16 H 2.281385 3.324597 3.875461 3.437550 2.144620 17 H 1.094061 2.194662 3.499177 3.685028 3.342539 18 H 2.172532 1.094550 2.197864 3.282642 3.280287 19 H 3.282632 2.197860 1.094554 2.172589 2.762241 20 H 3.685002 3.499155 2.194636 1.094032 2.184426 21 H 3.437565 3.875383 3.324484 2.281375 1.086888 22 H 3.289626 2.203999 1.094826 2.173015 3.433194 23 H 2.173039 1.094829 2.204013 3.289681 3.865273 16 17 18 19 20 16 H 0.000000 17 H 2.509925 0.000000 18 H 3.338016 2.500011 0.000000 19 H 4.135877 4.173362 2.336914 0.000000 20 H 4.300331 4.778416 4.173361 2.500069 0.000000 21 H 2.551638 4.300303 4.135716 3.337868 2.510011 22 H 4.902231 4.190663 2.931897 1.759280 2.512627 23 H 4.245680 2.512727 1.759256 2.931871 4.190645 21 22 23 21 H 0.000000 22 H 4.245568 0.000000 23 H 4.902195 2.353926 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 0.428587 -0.777954 -0.824625 2 6 0 0.428436 0.776877 -0.825668 3 6 0 2.290130 0.000245 0.308306 4 1 0 3.358594 0.000460 0.060572 5 1 0 2.168116 0.000433 1.404071 6 8 0 1.686097 -1.145044 -0.256278 7 8 0 1.685343 1.145027 -0.256560 8 1 0 0.402355 -1.186868 -1.839328 9 1 0 0.403049 1.184371 -1.840944 10 6 0 -2.018264 -0.670774 -0.669085 11 6 0 -0.797135 -1.295736 -0.027230 12 6 0 -0.701624 -0.775894 1.434267 13 6 0 -0.702045 0.778529 1.432805 14 6 0 -0.797822 1.295582 -0.029687 15 6 0 -2.018587 0.668783 -0.670410 16 1 0 -2.823193 -1.277412 -1.075786 17 1 0 -0.821090 -2.389324 -0.048674 18 1 0 -1.548345 -1.166834 2.007214 19 1 0 -1.548959 1.170079 2.005058 20 1 0 -0.822237 2.389090 -0.053153 21 1 0 -2.824005 1.274224 -1.077924 22 1 0 0.206766 1.178950 1.893641 23 1 0 0.207368 -1.174974 1.895915 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0113468 1.1809729 1.0821812 ********************************************************************** 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 -- -19.15183 -19.15182 -10.27627 -10.23796 -10.23778 Alpha occ. eigenvalues -- -10.19214 -10.19211 -10.18530 -10.18446 -10.18257 Alpha occ. eigenvalues -- -10.18239 -1.08213 -0.99184 -0.86266 -0.75235 Alpha occ. eigenvalues -- -0.74955 -0.74118 -0.64159 -0.61846 -0.59222 Alpha occ. eigenvalues -- -0.58781 -0.52793 -0.50957 -0.49769 -0.48524 Alpha occ. eigenvalues -- -0.44838 -0.43794 -0.43329 -0.40529 -0.40503 Alpha occ. eigenvalues -- -0.39498 -0.38604 -0.37601 -0.35192 -0.33599 Alpha occ. eigenvalues -- -0.32367 -0.30710 -0.29994 -0.26218 -0.26128 Alpha occ. eigenvalues -- -0.23773 Alpha virt. eigenvalues -- 0.01201 0.08132 0.10154 0.10908 0.13084 Alpha virt. eigenvalues -- 0.13592 0.14068 0.14498 0.15471 0.17191 Alpha virt. eigenvalues -- 0.17329 0.17612 0.20199 0.20531 0.21065 Alpha virt. eigenvalues -- 0.22031 0.22370 0.22762 0.23993 0.24674 Alpha virt. eigenvalues -- 0.25522 0.28057 0.31708 0.34531 0.39849 Alpha virt. eigenvalues -- 0.42237 0.48769 0.50028 0.51626 0.53854 Alpha virt. eigenvalues -- 0.55199 0.55506 0.56423 0.59580 0.59596 Alpha virt. eigenvalues -- 0.61125 0.62250 0.63528 0.64068 0.66715 Alpha virt. eigenvalues -- 0.67521 0.67871 0.71088 0.71145 0.76823 Alpha virt. eigenvalues -- 0.78471 0.80790 0.81100 0.82513 0.83159 Alpha virt. eigenvalues -- 0.84534 0.84830 0.85258 0.86463 0.86756 Alpha virt. eigenvalues -- 0.88027 0.89907 0.91606 0.92075 0.93384 Alpha virt. eigenvalues -- 0.94088 0.94860 0.96370 1.02690 1.03200 Alpha virt. eigenvalues -- 1.08790 1.10650 1.11225 1.16016 1.17476 Alpha virt. eigenvalues -- 1.19820 1.21354 1.25608 1.30466 1.33025 Alpha virt. eigenvalues -- 1.37315 1.39218 1.48513 1.48895 1.53243 Alpha virt. eigenvalues -- 1.58340 1.60895 1.62654 1.63878 1.67136 Alpha virt. eigenvalues -- 1.69921 1.71231 1.74328 1.76611 1.77148 Alpha virt. eigenvalues -- 1.78113 1.83557 1.83719 1.87126 1.90590 Alpha virt. eigenvalues -- 1.92558 1.93270 1.99707 2.01113 2.01488 Alpha virt. eigenvalues -- 2.02186 2.05149 2.05683 2.07270 2.09660 Alpha virt. eigenvalues -- 2.12503 2.12968 2.18742 2.21059 2.21608 Alpha virt. eigenvalues -- 2.24414 2.26296 2.31059 2.36652 2.37328 Alpha virt. eigenvalues -- 2.39128 2.41224 2.44117 2.46303 2.46839 Alpha virt. eigenvalues -- 2.48837 2.54464 2.57281 2.62371 2.66996 Alpha virt. eigenvalues -- 2.67642 2.69542 2.70676 2.72703 2.77717 Alpha virt. eigenvalues -- 2.82141 2.82565 2.86901 2.89873 2.92682 Alpha virt. eigenvalues -- 2.99077 3.15577 4.01853 4.17456 4.21407 Alpha virt. eigenvalues -- 4.26813 4.27417 4.41460 4.42804 4.56015 Alpha virt. eigenvalues -- 4.56465 4.71279 5.03156 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.895896 0.330852 -0.057785 0.002843 0.001995 0.227080 2 C 0.330852 4.896025 -0.057804 0.002828 0.002022 -0.032054 3 C -0.057785 -0.057804 4.642136 0.373247 0.352783 0.264186 4 H 0.002843 0.002828 0.373247 0.617597 -0.073379 -0.033585 5 H 0.001995 0.002022 0.352783 -0.073379 0.701595 -0.053405 6 O 0.227080 -0.032054 0.264186 -0.033585 -0.053405 8.257467 7 O -0.032030 0.227046 0.264144 -0.033574 -0.053435 -0.048494 8 H 0.375363 -0.036465 0.005704 0.000246 -0.000609 -0.042478 9 H -0.036485 0.375353 0.005697 0.000247 -0.000609 0.002696 10 C -0.033700 -0.017410 -0.000127 0.000015 -0.000111 0.002475 11 C 0.347077 -0.048216 0.001060 -0.000425 0.002683 -0.045148 12 C -0.025766 -0.024572 0.000602 0.000148 -0.001135 -0.001618 13 C -0.024569 -0.025789 0.000596 0.000148 -0.001130 0.000877 14 C -0.048210 0.347077 0.001078 -0.000425 0.002677 -0.001089 15 C -0.017393 -0.033681 -0.000127 0.000015 -0.000110 0.000845 16 H 0.002220 0.000008 0.000001 0.000000 0.000000 -0.000051 17 H -0.036975 0.005516 -0.000361 -0.000002 0.000073 0.000841 18 H 0.004507 0.000200 0.000016 -0.000002 0.000022 0.000156 19 H 0.000201 0.004509 0.000016 -0.000002 0.000022 -0.000019 20 H 0.005515 -0.036972 -0.000360 -0.000002 0.000073 -0.000074 21 H 0.000008 0.002222 0.000001 0.000000 0.000000 0.000003 22 H 0.002527 -0.009897 -0.000484 0.000119 0.000186 -0.000387 23 H -0.009883 0.002526 -0.000480 0.000120 0.000190 0.009440 7 8 9 10 11 12 1 C -0.032030 0.375363 -0.036485 -0.033700 0.347077 -0.025766 2 C 0.227046 -0.036465 0.375353 -0.017410 -0.048216 -0.024572 3 C 0.264144 0.005704 0.005697 -0.000127 0.001060 0.000602 4 H -0.033574 0.000246 0.000247 0.000015 -0.000425 0.000148 5 H -0.053435 -0.000609 -0.000609 -0.000111 0.002683 -0.001135 6 O -0.048494 -0.042478 0.002696 0.002475 -0.045148 -0.001618 7 O 8.257601 0.002699 -0.042481 0.000847 -0.001108 0.000885 8 H 0.002699 0.614974 -0.006015 0.002434 -0.063401 0.006118 9 H -0.042481 -0.006015 0.614992 0.001585 0.003268 0.000109 10 C 0.000847 0.002434 0.001585 4.978462 0.345768 -0.025705 11 C -0.001108 -0.063401 0.003268 0.345768 5.070704 0.345624 12 C 0.000885 0.006118 0.000109 -0.025705 0.345624 5.086280 13 C -0.001638 0.000110 0.006117 -0.033374 -0.039855 0.357710 14 C -0.045176 0.003263 -0.063366 -0.051483 0.009573 -0.039856 15 C 0.002473 0.001581 0.002424 0.654520 -0.051467 -0.033391 16 H 0.000003 0.000334 0.000010 0.366286 -0.041996 0.003486 17 H -0.000074 -0.004989 -0.000168 -0.035315 0.370084 -0.040582 18 H -0.000019 -0.000159 0.000008 -0.004806 -0.030477 0.368599 19 H 0.000158 0.000008 -0.000159 0.002123 0.001613 -0.030335 20 H 0.000840 -0.000168 -0.004993 0.006780 -0.000012 0.005163 21 H -0.000051 0.000010 0.000332 -0.047072 0.005508 -0.000176 22 H 0.009478 -0.000040 0.000255 0.000880 0.001503 -0.032805 23 H -0.000390 0.000254 -0.000040 0.005135 -0.033523 0.362100 13 14 15 16 17 18 1 C -0.024569 -0.048210 -0.017393 0.002220 -0.036975 0.004507 2 C -0.025789 0.347077 -0.033681 0.000008 0.005516 0.000200 3 C 0.000596 0.001078 -0.000127 0.000001 -0.000361 0.000016 4 H 0.000148 -0.000425 0.000015 0.000000 -0.000002 -0.000002 5 H -0.001130 0.002677 -0.000110 0.000000 0.000073 0.000022 6 O 0.000877 -0.001089 0.000845 -0.000051 0.000841 0.000156 7 O -0.001638 -0.045176 0.002473 0.000003 -0.000074 -0.000019 8 H 0.000110 0.003263 0.001581 0.000334 -0.004989 -0.000159 9 H 0.006117 -0.063366 0.002424 0.000010 -0.000168 0.000008 10 C -0.033374 -0.051483 0.654520 0.366286 -0.035315 -0.004806 11 C -0.039855 0.009573 -0.051467 -0.041996 0.370084 -0.030477 12 C 0.357710 -0.039856 -0.033391 0.003486 -0.040582 0.368599 13 C 5.086304 0.345640 -0.025729 -0.000175 0.005163 -0.030334 14 C 0.345640 5.070553 0.345881 0.005507 -0.000011 0.001614 15 C -0.025729 0.345881 4.978282 -0.047064 0.006780 0.002124 16 H -0.000175 0.005507 -0.047064 0.592979 -0.005887 0.000493 17 H 0.005163 -0.000011 0.006780 -0.005887 0.610129 -0.002394 18 H -0.030334 0.001614 0.002124 0.000493 -0.002394 0.591201 19 H 0.368589 -0.030492 -0.004795 -0.000003 -0.000145 -0.010652 20 H -0.040574 0.370089 -0.035317 -0.000131 0.000000 -0.000145 21 H 0.003484 -0.041997 0.366287 -0.006581 -0.000131 -0.000003 22 H 0.362099 -0.033519 0.005135 0.000019 -0.000134 0.004163 23 H -0.032818 0.001504 0.000881 -0.000181 -0.001200 -0.035725 19 20 21 22 23 1 C 0.000201 0.005515 0.000008 0.002527 -0.009883 2 C 0.004509 -0.036972 0.002222 -0.009897 0.002526 3 C 0.000016 -0.000360 0.000001 -0.000484 -0.000480 4 H -0.000002 -0.000002 0.000000 0.000119 0.000120 5 H 0.000022 0.000073 0.000000 0.000186 0.000190 6 O -0.000019 -0.000074 0.000003 -0.000387 0.009440 7 O 0.000158 0.000840 -0.000051 0.009478 -0.000390 8 H 0.000008 -0.000168 0.000010 -0.000040 0.000254 9 H -0.000159 -0.004993 0.000332 0.000255 -0.000040 10 C 0.002123 0.006780 -0.047072 0.000880 0.005135 11 C 0.001613 -0.000012 0.005508 0.001503 -0.033523 12 C -0.030335 0.005163 -0.000176 -0.032805 0.362100 13 C 0.368589 -0.040574 0.003484 0.362099 -0.032818 14 C -0.030492 0.370089 -0.041997 -0.033519 0.001504 15 C -0.004795 -0.035317 0.366287 0.005135 0.000881 16 H -0.000003 -0.000131 -0.006581 0.000019 -0.000181 17 H -0.000145 0.000000 -0.000131 -0.000134 -0.001200 18 H -0.010652 -0.000145 -0.000003 0.004163 -0.035725 19 H 0.591226 -0.002393 0.000493 -0.035718 0.004163 20 H -0.002393 0.610116 -0.005885 -0.001200 -0.000134 21 H 0.000493 -0.005885 0.592986 -0.000181 0.000019 22 H -0.035718 -0.001200 -0.000181 0.587287 -0.010001 23 H 0.004163 -0.000134 0.000019 -0.010001 0.587374 Mulliken charges: 1 1 C 0.126713 2 C 0.126675 3 C 0.206261 4 H 0.143823 5 H 0.119601 6 O -0.507663 7 O -0.507703 8 H 0.141227 9 H 0.141222 10 C -0.118207 11 C -0.148837 12 C -0.280883 13 C -0.280851 14 C -0.148832 15 C -0.118154 16 H 0.130723 17 H 0.129784 18 H 0.141611 19 H 0.141591 20 H 0.129788 21 H 0.130724 22 H 0.150714 23 H 0.150670 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.267940 2 C 0.267897 3 C 0.469685 6 O -0.507663 7 O -0.507703 10 C 0.012516 11 C -0.019053 12 C 0.011398 13 C 0.011454 14 C -0.019043 15 C 0.012570 Electronic spatial extent (au): = 1323.8425 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3943 Y= -0.0004 Z= 0.1090 Tot= 1.3986 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.4585 YY= -66.6808 ZZ= -63.5010 XY= 0.0023 XZ= 2.2516 YZ= -0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4216 YY= -1.8006 ZZ= 1.3791 XY= 0.0023 XZ= 2.2516 YZ= -0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 18.0455 YYY= -0.0080 ZZZ= -2.8470 XYY= -8.7971 XXY= 0.0087 XXZ= 1.6014 XZZ= 5.9722 YZZ= 0.0022 YYZ= -2.2165 XYZ= 0.0044 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -849.5995 YYYY= -446.1566 ZZZZ= -383.2429 XXXY= 0.0239 XXXZ= 18.3541 YYYX= 0.0092 YYYZ= -0.0008 ZZZX= -7.7485 ZZZY= -0.0095 XXYY= -234.1601 XXZZ= -209.5935 YYZZ= -135.8013 XXYZ= -0.0020 YYXZ= 4.0960 ZZXY= -0.0063 N-N= 6.768587770439D+02 E-N=-2.518910646626D+03 KE= 4.960161529604D+02 1|1| IMPERIAL COLLEGE-CHWS-274|FOpt|RB3LYP|6-31G(d)|C9H12O2|MDE14|08-D ec-2016|0||# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=u ltrafine||Title Card Required||0,1|C,-0.4579847565,0.7737725426,-0.839 2088526|C,-0.4577904659,-0.7810456768,-0.83280107|C,-2.3126976805,0.00 10067684,0.3085459403|H,-3.382622972,-0.0003996051,0.067206921|H,-2.18 41355704,0.0060705916,1.4035501018|O,-1.7120860552,1.1435786435,-0.265 1210484|O,-1.7112616283,-1.146467769,-0.2544324642|H,-0.4378313293,1.1 778191669,-1.8559986331|H,-0.4384590747,-1.1934012392,-1.8462465954|C, 1.9897556239,0.667347154,-0.6977858259|C,0.7724658877,1.2953738351,-0. 0516462437|C,0.6857084644,0.7825421094,1.4128702979|C,0.6861700905,-0. 771869421,1.4188562528|C,0.7732206998,-1.2959259185,-0.0416878758|C,1. 9901138208,-0.6722005755,-0.6926926306|H,2.7922203936,1.2720313969,-1. 1121942924|H,0.7962571109,2.3888466059,-0.0784734723|H,1.5358273498,1. 1762263809,1.9788654006|H,1.5365028644,-1.1606696065,1.9879058602|H,0. 7975291244,-2.3895338156,-0.060058324|H,2.7931004093,-1.2795861461,-1. 1021081518|H,-0.2198572813,-1.170080862,1.8870296704|H,-0.2205200254,1 .1838274401,1.8780260353||Version=EM64W-G09RevD.01|State=1-A|HF=-500.5 848802|RMSD=3.085e-009|RMSF=1.041e-005|Dipole=0.5488132,0.000356,0.039 5839|Quadrupole=0.2934415,-1.3386791,1.0452376,-0.0062045,-1.6696599,0 .0118316|PG=C01 [X(C9H12O2)]||@ TIME IS IN FACT THE HERO OF THE PLOT. THE TIME WITH WHICH WE HAVE TO DEAL IS OF THE ORDER OF TWO BILLION YEARS...GIVEN SO MUCH TIME, THE "IMPOSSIBLE" BECOMES POSSIBLE, THE POSSIBLE PROBABLE, THE PROBABLE VIRTUALLY CERTAIN. ONE HAS ONLY TO WAIT, TIME ITSELF PERFORMS THE MIRACLES. "ORIGIN OF LIFE" LECTURES, GEORGE WALD, 1954 Job cpu time: 0 days 0 hours 40 minutes 49.0 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 08 15:51:27 2016. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Exercise 2 - thursday\Reactants\exo_b3lyp_optmin.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.4579847565,0.7737725426,-0.8392088526 C,0,-0.4577904659,-0.7810456768,-0.83280107 C,0,-2.3126976805,0.0010067684,0.3085459403 H,0,-3.382622972,-0.0003996051,0.067206921 H,0,-2.1841355704,0.0060705916,1.4035501018 O,0,-1.7120860552,1.1435786435,-0.2651210484 O,0,-1.7112616283,-1.146467769,-0.2544324642 H,0,-0.4378313293,1.1778191669,-1.8559986331 H,0,-0.4384590747,-1.1934012392,-1.8462465954 C,0,1.9897556239,0.667347154,-0.6977858259 C,0,0.7724658877,1.2953738351,-0.0516462437 C,0,0.6857084644,0.7825421094,1.4128702979 C,0,0.6861700905,-0.771869421,1.4188562528 C,0,0.7732206998,-1.2959259185,-0.0416878758 C,0,1.9901138208,-0.6722005755,-0.6926926306 H,0,2.7922203936,1.2720313969,-1.1121942924 H,0,0.7962571109,2.3888466059,-0.0784734723 H,0,1.5358273498,1.1762263809,1.9788654006 H,0,1.5365028644,-1.1606696065,1.9879058602 H,0,0.7975291244,-2.3895338156,-0.060058324 H,0,2.7931004093,-1.2795861461,-1.1021081518 H,0,-0.2198572813,-1.170080862,1.8870296704 H,0,-0.2205200254,1.1838274401,1.8780260353 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5548 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.428 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0943 calculate D2E/DX2 analytically ! ! R4 R(1,11) 1.5512 calculate D2E/DX2 analytically ! ! R5 R(2,7) 1.428 calculate D2E/DX2 analytically ! ! R6 R(2,9) 1.0943 calculate D2E/DX2 analytically ! ! R7 R(2,14) 1.5512 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.0968 calculate D2E/DX2 analytically ! ! R9 R(3,5) 1.1025 calculate D2E/DX2 analytically ! ! R10 R(3,6) 1.4126 calculate D2E/DX2 analytically ! ! R11 R(3,7) 1.4126 calculate D2E/DX2 analytically ! ! R12 R(8,11) 2.1759 calculate D2E/DX2 analytically ! ! R13 R(9,14) 2.176 calculate D2E/DX2 analytically ! ! R14 R(9,20) 2.4797 calculate D2E/DX2 analytically ! ! R15 R(10,11) 1.5145 calculate D2E/DX2 analytically ! ! R16 R(10,15) 1.3396 calculate D2E/DX2 analytically ! ! R17 R(10,16) 1.0869 calculate D2E/DX2 analytically ! ! R18 R(11,12) 1.5541 calculate D2E/DX2 analytically ! ! R19 R(11,17) 1.0941 calculate D2E/DX2 analytically ! ! R20 R(12,13) 1.5544 calculate D2E/DX2 analytically ! ! R21 R(12,18) 1.0946 calculate D2E/DX2 analytically ! ! R22 R(12,23) 1.0948 calculate D2E/DX2 analytically ! ! R23 R(13,14) 1.5542 calculate D2E/DX2 analytically ! ! R24 R(13,19) 1.0946 calculate D2E/DX2 analytically ! ! R25 R(13,22) 1.0948 calculate D2E/DX2 analytically ! ! R26 R(14,15) 1.5145 calculate D2E/DX2 analytically ! ! R27 R(14,20) 1.094 calculate D2E/DX2 analytically ! ! R28 R(15,21) 1.0869 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 104.9172 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 111.9037 calculate D2E/DX2 analytically ! ! A3 A(2,1,11) 109.5151 calculate D2E/DX2 analytically ! ! A4 A(6,1,8) 107.1039 calculate D2E/DX2 analytically ! ! A5 A(6,1,11) 113.9184 calculate D2E/DX2 analytically ! ! A6 A(1,2,7) 104.9189 calculate D2E/DX2 analytically ! ! A7 A(1,2,9) 111.9011 calculate D2E/DX2 analytically ! ! A8 A(1,2,14) 109.5186 calculate D2E/DX2 analytically ! ! A9 A(7,2,9) 107.1078 calculate D2E/DX2 analytically ! ! A10 A(7,2,14) 113.8961 calculate D2E/DX2 analytically ! ! A11 A(4,3,5) 109.4077 calculate D2E/DX2 analytically ! ! A12 A(4,3,6) 109.0535 calculate D2E/DX2 analytically ! ! A13 A(4,3,7) 109.0626 calculate D2E/DX2 analytically ! ! A14 A(5,3,6) 110.4905 calculate D2E/DX2 analytically ! ! A15 A(5,3,7) 110.4817 calculate D2E/DX2 analytically ! ! A16 A(6,3,7) 108.3109 calculate D2E/DX2 analytically ! ! A17 A(1,6,3) 109.1002 calculate D2E/DX2 analytically ! ! A18 A(2,7,3) 109.1036 calculate D2E/DX2 analytically ! ! A19 A(2,9,20) 61.5408 calculate D2E/DX2 analytically ! ! A20 A(11,10,15) 114.4102 calculate D2E/DX2 analytically ! ! A21 A(11,10,16) 121.6945 calculate D2E/DX2 analytically ! ! A22 A(15,10,16) 123.8895 calculate D2E/DX2 analytically ! ! A23 A(1,11,10) 106.3502 calculate D2E/DX2 analytically ! ! A24 A(1,11,12) 108.8559 calculate D2E/DX2 analytically ! ! A25 A(1,11,17) 109.9298 calculate D2E/DX2 analytically ! ! A26 A(8,11,10) 94.0649 calculate D2E/DX2 analytically ! ! A27 A(8,11,12) 137.1019 calculate D2E/DX2 analytically ! ! A28 A(8,11,17) 92.6228 calculate D2E/DX2 analytically ! ! A29 A(10,11,12) 108.0634 calculate D2E/DX2 analytically ! ! A30 A(10,11,17) 112.7377 calculate D2E/DX2 analytically ! ! A31 A(12,11,17) 110.7397 calculate D2E/DX2 analytically ! ! A32 A(11,12,13) 109.4868 calculate D2E/DX2 analytically ! ! A33 A(11,12,18) 108.9802 calculate D2E/DX2 analytically ! ! A34 A(11,12,23) 109.0036 calculate D2E/DX2 analytically ! ! A35 A(13,12,18) 110.9438 calculate D2E/DX2 analytically ! ! A36 A(13,12,23) 111.4159 calculate D2E/DX2 analytically ! ! A37 A(18,12,23) 106.9392 calculate D2E/DX2 analytically ! ! A38 A(12,13,14) 109.4869 calculate D2E/DX2 analytically ! ! A39 A(12,13,19) 110.9433 calculate D2E/DX2 analytically ! ! A40 A(12,13,22) 111.4149 calculate D2E/DX2 analytically ! ! A41 A(14,13,19) 108.9829 calculate D2E/DX2 analytically ! ! A42 A(14,13,22) 109.0003 calculate D2E/DX2 analytically ! ! A43 A(19,13,22) 106.9412 calculate D2E/DX2 analytically ! ! A44 A(2,14,13) 108.8384 calculate D2E/DX2 analytically ! ! A45 A(2,14,15) 106.3627 calculate D2E/DX2 analytically ! ! A46 A(2,14,20) 109.929 calculate D2E/DX2 analytically ! ! A47 A(9,14,13) 137.0764 calculate D2E/DX2 analytically ! ! A48 A(9,14,15) 94.1024 calculate D2E/DX2 analytically ! ! A49 A(13,14,15) 108.0649 calculate D2E/DX2 analytically ! ! A50 A(13,14,20) 110.7377 calculate D2E/DX2 analytically ! ! A51 A(15,14,20) 112.7437 calculate D2E/DX2 analytically ! ! A52 A(10,15,14) 114.4095 calculate D2E/DX2 analytically ! ! A53 A(10,15,21) 123.8894 calculate D2E/DX2 analytically ! ! A54 A(14,15,21) 121.6947 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,7) -0.0565 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 115.743 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,14) -122.6869 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,7) -115.8517 calculate D2E/DX2 analytically ! ! D5 D(8,1,2,9) -0.0522 calculate D2E/DX2 analytically ! ! D6 D(8,1,2,14) 121.5179 calculate D2E/DX2 analytically ! ! D7 D(11,1,2,7) 122.5975 calculate D2E/DX2 analytically ! ! D8 D(11,1,2,9) -121.603 calculate D2E/DX2 analytically ! ! D9 D(11,1,2,14) -0.0329 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,3) 11.516 calculate D2E/DX2 analytically ! ! D11 D(8,1,6,3) 130.5873 calculate D2E/DX2 analytically ! ! D12 D(11,1,6,3) -108.242 calculate D2E/DX2 analytically ! ! D13 D(2,1,11,10) 55.9006 calculate D2E/DX2 analytically ! ! D14 D(2,1,11,12) -60.3088 calculate D2E/DX2 analytically ! ! D15 D(2,1,11,17) 178.2334 calculate D2E/DX2 analytically ! ! D16 D(6,1,11,10) 173.0274 calculate D2E/DX2 analytically ! ! D17 D(6,1,11,12) 56.818 calculate D2E/DX2 analytically ! ! D18 D(6,1,11,17) -64.6398 calculate D2E/DX2 analytically ! ! D19 D(1,2,7,3) -11.4226 calculate D2E/DX2 analytically ! ! D20 D(9,2,7,3) -130.4936 calculate D2E/DX2 analytically ! ! D21 D(14,2,7,3) 108.3284 calculate D2E/DX2 analytically ! ! D22 D(1,2,9,20) 144.3874 calculate D2E/DX2 analytically ! ! D23 D(7,2,9,20) -101.1524 calculate D2E/DX2 analytically ! ! D24 D(1,2,14,13) 60.3561 calculate D2E/DX2 analytically ! ! D25 D(1,2,14,15) -55.853 calculate D2E/DX2 analytically ! ! D26 D(1,2,14,20) -178.2001 calculate D2E/DX2 analytically ! ! D27 D(7,2,14,13) -56.7614 calculate D2E/DX2 analytically ! ! D28 D(7,2,14,15) -172.9704 calculate D2E/DX2 analytically ! ! D29 D(7,2,14,20) 64.6825 calculate D2E/DX2 analytically ! ! D30 D(4,3,6,1) -137.7454 calculate D2E/DX2 analytically ! ! D31 D(5,3,6,1) 101.9659 calculate D2E/DX2 analytically ! ! D32 D(7,3,6,1) -19.1741 calculate D2E/DX2 analytically ! ! D33 D(4,3,7,2) 137.7004 calculate D2E/DX2 analytically ! ! D34 D(5,3,7,2) -102.0106 calculate D2E/DX2 analytically ! ! D35 D(6,3,7,2) 19.1348 calculate D2E/DX2 analytically ! ! D36 D(2,9,14,20) 129.4177 calculate D2E/DX2 analytically ! ! D37 D(15,10,11,1) -58.9687 calculate D2E/DX2 analytically ! ! D38 D(15,10,11,8) -84.9459 calculate D2E/DX2 analytically ! ! D39 D(15,10,11,12) 57.772 calculate D2E/DX2 analytically ! ! D40 D(15,10,11,17) -179.507 calculate D2E/DX2 analytically ! ! D41 D(16,10,11,1) 121.8821 calculate D2E/DX2 analytically ! ! D42 D(16,10,11,8) 95.9049 calculate D2E/DX2 analytically ! ! D43 D(16,10,11,12) -121.3772 calculate D2E/DX2 analytically ! ! D44 D(16,10,11,17) 1.3438 calculate D2E/DX2 analytically ! ! D45 D(11,10,15,14) -0.0051 calculate D2E/DX2 analytically ! ! D46 D(11,10,15,21) -179.1005 calculate D2E/DX2 analytically ! ! D47 D(16,10,15,14) 179.1229 calculate D2E/DX2 analytically ! ! D48 D(16,10,15,21) 0.0275 calculate D2E/DX2 analytically ! ! D49 D(1,11,12,13) 60.3106 calculate D2E/DX2 analytically ! ! D50 D(1,11,12,18) -178.1773 calculate D2E/DX2 analytically ! ! D51 D(1,11,12,23) -61.7973 calculate D2E/DX2 analytically ! ! D52 D(8,11,12,13) 62.6271 calculate D2E/DX2 analytically ! ! D53 D(8,11,12,18) -175.8608 calculate D2E/DX2 analytically ! ! D54 D(8,11,12,23) -59.4809 calculate D2E/DX2 analytically ! ! D55 D(10,11,12,13) -54.7943 calculate D2E/DX2 analytically ! ! D56 D(10,11,12,18) 66.7178 calculate D2E/DX2 analytically ! ! D57 D(10,11,12,23) -176.9022 calculate D2E/DX2 analytically ! ! D58 D(17,11,12,13) -178.7269 calculate D2E/DX2 analytically ! ! D59 D(17,11,12,18) -57.2148 calculate D2E/DX2 analytically ! ! D60 D(17,11,12,23) 59.1651 calculate D2E/DX2 analytically ! ! D61 D(11,12,13,14) -0.0006 calculate D2E/DX2 analytically ! ! D62 D(11,12,13,19) 120.3236 calculate D2E/DX2 analytically ! ! D63 D(11,12,13,22) -120.6479 calculate D2E/DX2 analytically ! ! D64 D(18,12,13,14) -120.3217 calculate D2E/DX2 analytically ! ! D65 D(18,12,13,19) 0.0025 calculate D2E/DX2 analytically ! ! D66 D(18,12,13,22) 119.031 calculate D2E/DX2 analytically ! ! D67 D(23,12,13,14) 120.6512 calculate D2E/DX2 analytically ! ! D68 D(23,12,13,19) -119.0245 calculate D2E/DX2 analytically ! ! D69 D(23,12,13,22) 0.004 calculate D2E/DX2 analytically ! ! D70 D(12,13,14,2) -60.3169 calculate D2E/DX2 analytically ! ! D71 D(12,13,14,9) -62.6707 calculate D2E/DX2 analytically ! ! D72 D(12,13,14,15) 54.7943 calculate D2E/DX2 analytically ! ! D73 D(12,13,14,20) 178.7342 calculate D2E/DX2 analytically ! ! D74 D(19,13,14,2) 178.1698 calculate D2E/DX2 analytically ! ! D75 D(19,13,14,9) 175.8161 calculate D2E/DX2 analytically ! ! D76 D(19,13,14,15) -66.7189 calculate D2E/DX2 analytically ! ! D77 D(19,13,14,20) 57.221 calculate D2E/DX2 analytically ! ! D78 D(22,13,14,2) 61.7878 calculate D2E/DX2 analytically ! ! D79 D(22,13,14,9) 59.4341 calculate D2E/DX2 analytically ! ! D80 D(22,13,14,15) 176.8991 calculate D2E/DX2 analytically ! ! D81 D(22,13,14,20) -59.161 calculate D2E/DX2 analytically ! ! D82 D(2,14,15,10) 58.9633 calculate D2E/DX2 analytically ! ! D83 D(2,14,15,21) -121.9192 calculate D2E/DX2 analytically ! ! D84 D(9,14,15,10) 84.9481 calculate D2E/DX2 analytically ! ! D85 D(9,14,15,21) -95.9344 calculate D2E/DX2 analytically ! ! D86 D(13,14,15,10) -57.7641 calculate D2E/DX2 analytically ! ! D87 D(13,14,15,21) 121.3534 calculate D2E/DX2 analytically ! ! D88 D(20,14,15,10) 179.5124 calculate D2E/DX2 analytically ! ! D89 D(20,14,15,21) -1.3701 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.457985 0.773773 -0.839209 2 6 0 -0.457790 -0.781046 -0.832801 3 6 0 -2.312698 0.001007 0.308546 4 1 0 -3.382623 -0.000400 0.067207 5 1 0 -2.184136 0.006071 1.403550 6 8 0 -1.712086 1.143579 -0.265121 7 8 0 -1.711262 -1.146468 -0.254432 8 1 0 -0.437831 1.177819 -1.855999 9 1 0 -0.438459 -1.193401 -1.846247 10 6 0 1.989756 0.667347 -0.697786 11 6 0 0.772466 1.295374 -0.051646 12 6 0 0.685708 0.782542 1.412870 13 6 0 0.686170 -0.771869 1.418856 14 6 0 0.773221 -1.295926 -0.041688 15 6 0 1.990114 -0.672201 -0.692693 16 1 0 2.792220 1.272031 -1.112194 17 1 0 0.796257 2.388847 -0.078473 18 1 0 1.535827 1.176226 1.978865 19 1 0 1.536503 -1.160670 1.987906 20 1 0 0.797529 -2.389534 -0.060058 21 1 0 2.793100 -1.279586 -1.102108 22 1 0 -0.219857 -1.170081 1.887030 23 1 0 -0.220520 1.183827 1.878026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554831 0.000000 3 C 2.313972 2.314079 0.000000 4 H 3.158234 3.158175 1.096807 0.000000 5 H 2.932393 2.932761 1.102537 1.795056 0.000000 6 O 1.427972 2.366368 1.412550 2.051785 2.073938 7 O 2.366430 1.428017 1.412575 2.051919 2.073852 8 H 1.094313 2.210087 3.096008 3.709274 3.879076 9 H 2.210040 1.094296 3.095563 3.708458 3.879085 10 C 2.454131 2.847201 4.468536 5.467500 4.719562 11 C 1.551235 2.536780 3.365020 4.354069 3.538558 12 C 2.525861 2.965710 3.289494 4.356045 2.973046 13 C 2.965967 2.525607 3.289884 4.356283 2.973900 14 C 2.536840 1.551242 3.365649 4.354456 3.539755 15 C 2.847015 2.454325 4.468766 5.467638 4.720026 16 H 3.299487 3.854317 5.449238 6.413950 5.718019 17 H 2.181812 3.491398 3.939183 4.815886 4.093502 18 H 3.475457 3.963697 4.356863 5.406481 3.941875 19 H 3.963915 3.475300 4.357303 5.406765 3.942830 20 H 3.491403 2.181787 3.940059 4.816413 4.095289 21 H 3.854212 3.299903 5.449682 6.414295 5.718751 22 H 3.356732 2.757796 2.871069 3.831840 2.339973 23 H 2.758242 3.356428 2.870460 3.831495 2.338381 6 7 8 9 10 6 O 0.000000 7 O 2.290072 0.000000 8 H 2.038575 3.096603 0.000000 9 H 3.095732 2.038652 2.371241 0.000000 10 C 3.757343 4.145361 2.737739 3.267656 0.000000 11 C 2.498322 3.488927 2.175851 3.298626 1.514499 12 C 2.948800 3.499492 3.479093 3.973657 2.483682 13 C 3.500908 2.947524 3.973580 3.478991 2.872430 14 C 3.489678 2.498049 3.298149 2.176031 2.401013 15 C 4.145619 3.757284 3.266615 2.738668 1.339557 16 H 4.585064 5.183266 3.315924 4.129707 1.086889 17 H 2.806655 4.337863 2.479749 4.181154 2.184387 18 H 3.947845 4.574507 4.312947 4.913698 2.762150 19 H 4.575917 3.946677 4.913464 4.313035 3.280247 20 H 4.338560 2.806604 4.180613 2.479691 3.342547 21 H 5.183530 4.585363 4.128694 3.317250 2.144619 22 H 3.494498 2.609733 4.423845 3.739744 3.865204 23 H 2.611411 3.492845 3.740348 4.423677 3.433202 11 12 13 14 15 11 C 0.000000 12 C 1.554134 0.000000 13 C 2.538369 1.554423 0.000000 14 C 2.591319 2.538391 1.554156 0.000000 15 C 2.401032 2.872481 2.483715 1.514487 0.000000 16 H 2.281385 3.324597 3.875461 3.437550 2.144620 17 H 1.094061 2.194662 3.499177 3.685028 3.342539 18 H 2.172532 1.094550 2.197864 3.282642 3.280287 19 H 3.282632 2.197860 1.094554 2.172589 2.762241 20 H 3.685002 3.499155 2.194636 1.094032 2.184426 21 H 3.437565 3.875383 3.324484 2.281375 1.086888 22 H 3.289626 2.203999 1.094826 2.173015 3.433194 23 H 2.173039 1.094829 2.204013 3.289681 3.865273 16 17 18 19 20 16 H 0.000000 17 H 2.509925 0.000000 18 H 3.338016 2.500011 0.000000 19 H 4.135877 4.173362 2.336914 0.000000 20 H 4.300331 4.778416 4.173361 2.500069 0.000000 21 H 2.551638 4.300303 4.135716 3.337868 2.510011 22 H 4.902231 4.190663 2.931897 1.759280 2.512627 23 H 4.245680 2.512727 1.759256 2.931871 4.190645 21 22 23 21 H 0.000000 22 H 4.245568 0.000000 23 H 4.902195 2.353926 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 0.428587 -0.777954 -0.824625 2 6 0 0.428436 0.776877 -0.825668 3 6 0 2.290130 0.000245 0.308306 4 1 0 3.358594 0.000460 0.060572 5 1 0 2.168116 0.000433 1.404071 6 8 0 1.686097 -1.145044 -0.256278 7 8 0 1.685343 1.145027 -0.256560 8 1 0 0.402355 -1.186868 -1.839328 9 1 0 0.403049 1.184371 -1.840944 10 6 0 -2.018264 -0.670774 -0.669085 11 6 0 -0.797135 -1.295736 -0.027230 12 6 0 -0.701624 -0.775894 1.434267 13 6 0 -0.702045 0.778529 1.432805 14 6 0 -0.797822 1.295582 -0.029687 15 6 0 -2.018587 0.668783 -0.670410 16 1 0 -2.823193 -1.277412 -1.075786 17 1 0 -0.821090 -2.389324 -0.048674 18 1 0 -1.548345 -1.166834 2.007214 19 1 0 -1.548959 1.170079 2.005058 20 1 0 -0.822237 2.389090 -0.053153 21 1 0 -2.824005 1.274224 -1.077924 22 1 0 0.206766 1.178950 1.893641 23 1 0 0.207368 -1.174974 1.895915 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0113468 1.1809729 1.0821812 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 676.8587770439 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 7.26D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Exercise 2 - thursday\Reactants\exo_b3lyp_optmin.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.584880245 A.U. after 1 cycles NFock= 1 Conv=0.27D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 7.58D+01 3.96D+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= 1.31D+01 8.22D-01. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 9.72D-02 3.91D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 2.90D-04 2.21D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 3.92D-07 8.52D-05. 48 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 2.92D-10 2.09D-06. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 2.15D-13 5.92D-08. 1 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 1.61D-16 1.77D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 398 with 72 vectors. Isotropic polarizability for W= 0.000000 87.53 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 -- -19.15183 -19.15182 -10.27627 -10.23796 -10.23778 Alpha occ. eigenvalues -- -10.19214 -10.19211 -10.18530 -10.18446 -10.18257 Alpha occ. eigenvalues -- -10.18239 -1.08213 -0.99184 -0.86266 -0.75235 Alpha occ. eigenvalues -- -0.74955 -0.74118 -0.64159 -0.61846 -0.59222 Alpha occ. eigenvalues -- -0.58781 -0.52793 -0.50957 -0.49769 -0.48524 Alpha occ. eigenvalues -- -0.44838 -0.43794 -0.43329 -0.40529 -0.40503 Alpha occ. eigenvalues -- -0.39498 -0.38604 -0.37601 -0.35192 -0.33599 Alpha occ. eigenvalues -- -0.32367 -0.30710 -0.29994 -0.26218 -0.26128 Alpha occ. eigenvalues -- -0.23773 Alpha virt. eigenvalues -- 0.01201 0.08132 0.10154 0.10908 0.13084 Alpha virt. eigenvalues -- 0.13592 0.14068 0.14498 0.15471 0.17191 Alpha virt. eigenvalues -- 0.17329 0.17612 0.20199 0.20531 0.21065 Alpha virt. eigenvalues -- 0.22031 0.22370 0.22762 0.23993 0.24674 Alpha virt. eigenvalues -- 0.25522 0.28057 0.31708 0.34531 0.39849 Alpha virt. eigenvalues -- 0.42237 0.48769 0.50028 0.51626 0.53854 Alpha virt. eigenvalues -- 0.55199 0.55506 0.56423 0.59580 0.59596 Alpha virt. eigenvalues -- 0.61125 0.62250 0.63528 0.64068 0.66715 Alpha virt. eigenvalues -- 0.67521 0.67871 0.71088 0.71145 0.76823 Alpha virt. eigenvalues -- 0.78471 0.80790 0.81100 0.82513 0.83159 Alpha virt. eigenvalues -- 0.84534 0.84830 0.85258 0.86463 0.86756 Alpha virt. eigenvalues -- 0.88027 0.89907 0.91606 0.92075 0.93384 Alpha virt. eigenvalues -- 0.94088 0.94860 0.96370 1.02690 1.03200 Alpha virt. eigenvalues -- 1.08790 1.10650 1.11225 1.16016 1.17476 Alpha virt. eigenvalues -- 1.19820 1.21354 1.25608 1.30466 1.33025 Alpha virt. eigenvalues -- 1.37315 1.39218 1.48513 1.48895 1.53243 Alpha virt. eigenvalues -- 1.58340 1.60895 1.62654 1.63878 1.67136 Alpha virt. eigenvalues -- 1.69921 1.71231 1.74328 1.76611 1.77148 Alpha virt. eigenvalues -- 1.78113 1.83557 1.83719 1.87126 1.90590 Alpha virt. eigenvalues -- 1.92558 1.93270 1.99707 2.01113 2.01488 Alpha virt. eigenvalues -- 2.02186 2.05149 2.05683 2.07270 2.09660 Alpha virt. eigenvalues -- 2.12503 2.12968 2.18742 2.21059 2.21608 Alpha virt. eigenvalues -- 2.24414 2.26296 2.31059 2.36652 2.37328 Alpha virt. eigenvalues -- 2.39128 2.41224 2.44117 2.46303 2.46839 Alpha virt. eigenvalues -- 2.48837 2.54464 2.57281 2.62371 2.66996 Alpha virt. eigenvalues -- 2.67642 2.69542 2.70676 2.72703 2.77717 Alpha virt. eigenvalues -- 2.82141 2.82565 2.86901 2.89873 2.92682 Alpha virt. eigenvalues -- 2.99077 3.15577 4.01853 4.17456 4.21407 Alpha virt. eigenvalues -- 4.26813 4.27417 4.41460 4.42804 4.56015 Alpha virt. eigenvalues -- 4.56465 4.71279 5.03156 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.895897 0.330852 -0.057785 0.002843 0.001995 0.227080 2 C 0.330852 4.896025 -0.057804 0.002828 0.002022 -0.032054 3 C -0.057785 -0.057804 4.642136 0.373247 0.352783 0.264187 4 H 0.002843 0.002828 0.373247 0.617597 -0.073379 -0.033585 5 H 0.001995 0.002022 0.352783 -0.073379 0.701595 -0.053405 6 O 0.227080 -0.032054 0.264187 -0.033585 -0.053405 8.257466 7 O -0.032030 0.227046 0.264144 -0.033574 -0.053435 -0.048494 8 H 0.375363 -0.036465 0.005704 0.000246 -0.000609 -0.042478 9 H -0.036485 0.375353 0.005697 0.000247 -0.000609 0.002696 10 C -0.033700 -0.017410 -0.000127 0.000015 -0.000111 0.002475 11 C 0.347077 -0.048216 0.001060 -0.000425 0.002683 -0.045148 12 C -0.025766 -0.024572 0.000602 0.000148 -0.001135 -0.001618 13 C -0.024569 -0.025789 0.000596 0.000148 -0.001130 0.000877 14 C -0.048210 0.347077 0.001078 -0.000425 0.002677 -0.001089 15 C -0.017393 -0.033680 -0.000127 0.000015 -0.000110 0.000845 16 H 0.002220 0.000008 0.000001 0.000000 0.000000 -0.000051 17 H -0.036975 0.005516 -0.000361 -0.000002 0.000073 0.000841 18 H 0.004507 0.000200 0.000016 -0.000002 0.000022 0.000156 19 H 0.000201 0.004509 0.000016 -0.000002 0.000022 -0.000019 20 H 0.005515 -0.036972 -0.000360 -0.000002 0.000073 -0.000074 21 H 0.000008 0.002222 0.000001 0.000000 0.000000 0.000003 22 H 0.002527 -0.009897 -0.000484 0.000119 0.000186 -0.000387 23 H -0.009883 0.002526 -0.000480 0.000120 0.000190 0.009440 7 8 9 10 11 12 1 C -0.032030 0.375363 -0.036485 -0.033700 0.347077 -0.025766 2 C 0.227046 -0.036465 0.375353 -0.017410 -0.048216 -0.024572 3 C 0.264144 0.005704 0.005697 -0.000127 0.001060 0.000602 4 H -0.033574 0.000246 0.000247 0.000015 -0.000425 0.000148 5 H -0.053435 -0.000609 -0.000609 -0.000111 0.002683 -0.001135 6 O -0.048494 -0.042478 0.002696 0.002475 -0.045148 -0.001618 7 O 8.257601 0.002699 -0.042481 0.000847 -0.001108 0.000885 8 H 0.002699 0.614974 -0.006015 0.002434 -0.063401 0.006118 9 H -0.042481 -0.006015 0.614992 0.001585 0.003268 0.000109 10 C 0.000847 0.002434 0.001585 4.978463 0.345768 -0.025705 11 C -0.001108 -0.063401 0.003268 0.345768 5.070704 0.345624 12 C 0.000885 0.006118 0.000109 -0.025705 0.345624 5.086280 13 C -0.001638 0.000110 0.006117 -0.033374 -0.039855 0.357710 14 C -0.045176 0.003263 -0.063366 -0.051483 0.009573 -0.039856 15 C 0.002473 0.001581 0.002424 0.654520 -0.051467 -0.033391 16 H 0.000003 0.000334 0.000010 0.366286 -0.041996 0.003486 17 H -0.000074 -0.004989 -0.000168 -0.035315 0.370084 -0.040582 18 H -0.000019 -0.000159 0.000008 -0.004806 -0.030477 0.368599 19 H 0.000158 0.000008 -0.000159 0.002123 0.001613 -0.030335 20 H 0.000840 -0.000168 -0.004993 0.006780 -0.000012 0.005163 21 H -0.000051 0.000010 0.000332 -0.047072 0.005508 -0.000176 22 H 0.009478 -0.000040 0.000255 0.000880 0.001503 -0.032805 23 H -0.000390 0.000254 -0.000040 0.005135 -0.033523 0.362100 13 14 15 16 17 18 1 C -0.024569 -0.048210 -0.017393 0.002220 -0.036975 0.004507 2 C -0.025789 0.347077 -0.033680 0.000008 0.005516 0.000200 3 C 0.000596 0.001078 -0.000127 0.000001 -0.000361 0.000016 4 H 0.000148 -0.000425 0.000015 0.000000 -0.000002 -0.000002 5 H -0.001130 0.002677 -0.000110 0.000000 0.000073 0.000022 6 O 0.000877 -0.001089 0.000845 -0.000051 0.000841 0.000156 7 O -0.001638 -0.045176 0.002473 0.000003 -0.000074 -0.000019 8 H 0.000110 0.003263 0.001581 0.000334 -0.004989 -0.000159 9 H 0.006117 -0.063366 0.002424 0.000010 -0.000168 0.000008 10 C -0.033374 -0.051483 0.654520 0.366286 -0.035315 -0.004806 11 C -0.039855 0.009573 -0.051467 -0.041996 0.370084 -0.030477 12 C 0.357710 -0.039856 -0.033391 0.003486 -0.040582 0.368599 13 C 5.086304 0.345640 -0.025729 -0.000175 0.005163 -0.030334 14 C 0.345640 5.070553 0.345881 0.005507 -0.000011 0.001614 15 C -0.025729 0.345881 4.978281 -0.047064 0.006780 0.002124 16 H -0.000175 0.005507 -0.047064 0.592979 -0.005887 0.000493 17 H 0.005163 -0.000011 0.006780 -0.005887 0.610129 -0.002394 18 H -0.030334 0.001614 0.002124 0.000493 -0.002394 0.591201 19 H 0.368589 -0.030492 -0.004795 -0.000003 -0.000145 -0.010652 20 H -0.040574 0.370089 -0.035317 -0.000131 0.000000 -0.000145 21 H 0.003484 -0.041997 0.366287 -0.006581 -0.000131 -0.000003 22 H 0.362099 -0.033519 0.005135 0.000019 -0.000134 0.004163 23 H -0.032818 0.001504 0.000881 -0.000181 -0.001200 -0.035725 19 20 21 22 23 1 C 0.000201 0.005515 0.000008 0.002527 -0.009883 2 C 0.004509 -0.036972 0.002222 -0.009897 0.002526 3 C 0.000016 -0.000360 0.000001 -0.000484 -0.000480 4 H -0.000002 -0.000002 0.000000 0.000119 0.000120 5 H 0.000022 0.000073 0.000000 0.000186 0.000190 6 O -0.000019 -0.000074 0.000003 -0.000387 0.009440 7 O 0.000158 0.000840 -0.000051 0.009478 -0.000390 8 H 0.000008 -0.000168 0.000010 -0.000040 0.000254 9 H -0.000159 -0.004993 0.000332 0.000255 -0.000040 10 C 0.002123 0.006780 -0.047072 0.000880 0.005135 11 C 0.001613 -0.000012 0.005508 0.001503 -0.033523 12 C -0.030335 0.005163 -0.000176 -0.032805 0.362100 13 C 0.368589 -0.040574 0.003484 0.362099 -0.032818 14 C -0.030492 0.370089 -0.041997 -0.033519 0.001504 15 C -0.004795 -0.035317 0.366287 0.005135 0.000881 16 H -0.000003 -0.000131 -0.006581 0.000019 -0.000181 17 H -0.000145 0.000000 -0.000131 -0.000134 -0.001200 18 H -0.010652 -0.000145 -0.000003 0.004163 -0.035725 19 H 0.591226 -0.002393 0.000493 -0.035718 0.004163 20 H -0.002393 0.610116 -0.005885 -0.001200 -0.000134 21 H 0.000493 -0.005885 0.592986 -0.000181 0.000019 22 H -0.035718 -0.001200 -0.000181 0.587287 -0.010001 23 H 0.004163 -0.000134 0.000019 -0.010001 0.587374 Mulliken charges: 1 1 C 0.126713 2 C 0.126675 3 C 0.206261 4 H 0.143823 5 H 0.119600 6 O -0.507662 7 O -0.507703 8 H 0.141227 9 H 0.141222 10 C -0.118208 11 C -0.148837 12 C -0.280883 13 C -0.280851 14 C -0.148831 15 C -0.118153 16 H 0.130723 17 H 0.129784 18 H 0.141611 19 H 0.141591 20 H 0.129788 21 H 0.130724 22 H 0.150714 23 H 0.150670 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.267940 2 C 0.267897 3 C 0.469685 6 O -0.507662 7 O -0.507703 10 C 0.012515 11 C -0.019053 12 C 0.011398 13 C 0.011454 14 C -0.019043 15 C 0.012571 APT charges: 1 1 C 0.439961 2 C 0.439826 3 C 0.840772 4 H -0.075679 5 H -0.105489 6 O -0.690549 7 O -0.690533 8 H -0.066489 9 H -0.066567 10 C -0.029091 11 C 0.045508 12 C 0.072410 13 C 0.072407 14 C 0.045571 15 C -0.029054 16 H 0.006839 17 H -0.046254 18 H -0.039041 19 H -0.039047 20 H -0.046246 21 H 0.006840 22 H -0.023011 23 H -0.023084 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.373472 2 C 0.373259 3 C 0.659604 6 O -0.690549 7 O -0.690533 10 C -0.022252 11 C -0.000745 12 C 0.010285 13 C 0.010348 14 C -0.000675 15 C -0.022214 Electronic spatial extent (au): = 1323.8425 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3943 Y= -0.0004 Z= 0.1090 Tot= 1.3986 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.4585 YY= -66.6808 ZZ= -63.5010 XY= 0.0023 XZ= 2.2516 YZ= -0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4216 YY= -1.8006 ZZ= 1.3791 XY= 0.0023 XZ= 2.2516 YZ= -0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 18.0455 YYY= -0.0080 ZZZ= -2.8470 XYY= -8.7971 XXY= 0.0087 XXZ= 1.6014 XZZ= 5.9722 YZZ= 0.0022 YYZ= -2.2165 XYZ= 0.0044 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -849.5995 YYYY= -446.1566 ZZZZ= -383.2429 XXXY= 0.0239 XXXZ= 18.3541 YYYX= 0.0092 YYYZ= -0.0008 ZZZX= -7.7485 ZZZY= -0.0095 XXYY= -234.1601 XXZZ= -209.5935 YYZZ= -135.8013 XXYZ= -0.0020 YYXZ= 4.0960 ZZXY= -0.0063 N-N= 6.768587770439D+02 E-N=-2.518910645095D+03 KE= 4.960161520874D+02 Exact polarizability: 96.215 0.005 87.403 6.485 -0.007 78.985 Approx polarizability: 131.470 0.005 142.581 10.738 -0.024 114.201 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 --- -9.4023 -0.0006 0.0005 0.0005 1.7057 5.5247 Low frequencies --- 109.4091 159.7427 236.5062 Diagonal vibrational polarizability: 12.0968552 3.4739163 9.7868024 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 109.4068 159.7400 236.5055 Red. masses -- 5.2671 2.3081 4.1904 Frc consts -- 0.0371 0.0347 0.1381 IR Inten -- 0.0524 7.8389 4.4547 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 0.05 0.00 0.00 -0.04 0.00 0.00 -0.07 2 6 -0.02 -0.03 -0.05 0.00 0.00 -0.04 0.00 0.00 -0.07 3 6 0.00 0.16 0.00 -0.20 0.00 0.19 -0.06 0.00 0.10 4 1 0.00 0.06 0.00 -0.10 0.00 0.64 -0.07 0.00 0.02 5 1 0.00 0.42 0.00 -0.66 0.00 0.14 0.03 0.00 0.11 6 8 -0.06 0.04 0.30 0.04 0.02 -0.10 -0.10 -0.01 0.16 7 8 0.06 0.04 -0.30 0.04 -0.02 -0.10 -0.10 0.01 0.16 8 1 0.20 -0.09 0.06 -0.02 -0.01 -0.03 0.14 -0.01 -0.07 9 1 -0.20 -0.09 -0.06 -0.02 0.02 -0.03 0.14 0.01 -0.07 10 6 -0.02 0.08 -0.06 0.01 0.00 0.04 -0.09 0.00 0.06 11 6 -0.06 -0.03 -0.08 0.02 0.00 0.00 -0.01 0.00 -0.11 12 6 -0.08 -0.14 -0.05 0.04 0.00 0.00 0.21 0.00 -0.12 13 6 0.08 -0.14 0.05 0.04 0.00 0.00 0.21 0.00 -0.12 14 6 0.06 -0.03 0.08 0.02 0.00 0.00 -0.01 0.00 -0.11 15 6 0.02 0.08 0.06 0.01 0.00 0.04 -0.09 0.00 0.05 16 1 -0.04 0.14 -0.11 0.00 0.00 0.06 -0.17 0.00 0.21 17 1 -0.12 -0.03 -0.16 0.02 0.00 0.01 0.00 0.00 -0.12 18 1 -0.14 -0.10 -0.11 0.03 0.01 0.00 0.31 0.00 0.02 19 1 0.14 -0.10 0.11 0.03 0.00 0.00 0.30 -0.01 0.01 20 1 0.12 -0.03 0.16 0.02 0.00 0.01 0.00 0.00 -0.12 21 1 0.04 0.14 0.11 0.00 0.00 0.06 -0.16 0.00 0.21 22 1 0.13 -0.25 0.04 0.03 0.01 0.01 0.28 0.01 -0.28 23 1 -0.13 -0.25 -0.04 0.03 -0.01 0.01 0.28 -0.01 -0.28 4 5 6 A A A Frequencies -- 250.2111 349.9060 366.8809 Red. masses -- 1.8135 2.4553 4.5026 Frc consts -- 0.0669 0.1771 0.3571 IR Inten -- 0.0734 1.3617 0.0502 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.01 0.07 0.01 -0.03 0.05 -0.18 0.05 2 6 -0.01 -0.01 -0.01 0.07 -0.01 -0.03 -0.05 -0.18 -0.05 3 6 0.00 0.02 0.00 0.07 0.00 0.01 0.00 0.12 0.00 4 1 0.00 0.06 0.00 0.07 0.00 0.02 0.00 0.31 0.00 5 1 0.00 -0.03 0.00 0.06 0.00 0.01 0.00 0.04 0.00 6 8 0.04 0.02 -0.05 0.07 0.00 0.00 0.21 0.03 -0.08 7 8 -0.04 0.02 0.05 0.07 0.00 0.00 -0.21 0.03 0.08 8 1 -0.02 -0.02 0.02 0.11 0.00 -0.03 0.03 -0.28 0.09 9 1 0.02 -0.02 -0.02 0.11 0.00 -0.03 -0.03 -0.28 -0.09 10 6 0.01 -0.03 -0.02 -0.08 0.00 0.13 -0.03 0.17 0.01 11 6 0.00 -0.01 0.01 0.03 0.00 -0.07 -0.09 -0.03 0.04 12 6 -0.16 0.01 0.02 -0.12 0.00 -0.06 0.02 -0.05 0.02 13 6 0.17 0.01 -0.02 -0.12 0.00 -0.06 -0.02 -0.05 -0.02 14 6 0.00 -0.01 -0.01 0.03 0.00 -0.07 0.09 -0.03 -0.04 15 6 -0.01 -0.03 0.03 -0.08 0.00 0.13 0.03 0.17 -0.01 16 1 0.03 -0.03 -0.04 -0.26 0.00 0.48 -0.08 0.24 0.02 17 1 0.01 -0.01 0.02 0.04 0.00 -0.09 -0.32 -0.03 0.02 18 1 -0.39 0.21 -0.18 -0.20 0.00 -0.19 0.11 -0.07 0.15 19 1 0.40 0.21 0.18 -0.20 0.00 -0.19 -0.11 -0.07 -0.15 20 1 -0.01 -0.01 -0.02 0.04 0.00 -0.09 0.32 -0.03 -0.02 21 1 -0.03 -0.03 0.04 -0.26 0.00 0.48 0.08 0.24 -0.02 22 1 0.36 -0.17 -0.25 -0.18 -0.01 0.08 -0.10 -0.02 0.09 23 1 -0.36 -0.17 0.25 -0.18 0.01 0.08 0.10 -0.02 -0.09 7 8 9 A A A Frequencies -- 397.2952 489.1163 584.4214 Red. masses -- 4.5433 4.1546 4.1200 Frc consts -- 0.4225 0.5856 0.8291 IR Inten -- 0.4116 1.9202 0.3594 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.09 0.04 0.02 0.00 0.11 0.09 0.03 -0.01 2 6 0.09 0.09 -0.04 0.02 0.00 0.11 -0.09 0.03 0.00 3 6 0.00 0.04 0.00 0.13 0.00 0.06 0.00 -0.06 0.00 4 1 0.00 -0.05 0.00 0.15 0.00 0.16 0.00 0.04 0.00 5 1 0.00 0.01 0.00 0.02 0.00 0.05 0.00 -0.02 0.00 6 8 -0.08 0.09 -0.04 0.17 0.01 -0.04 0.06 -0.10 0.05 7 8 0.08 0.09 0.04 0.17 -0.01 -0.04 -0.06 -0.10 -0.05 8 1 -0.18 0.07 0.06 0.03 0.03 0.10 0.10 0.04 0.00 9 1 0.18 0.07 -0.06 0.03 -0.03 0.10 -0.10 0.04 0.00 10 6 -0.14 -0.02 0.21 -0.20 0.00 -0.08 0.09 0.13 0.18 11 6 -0.10 -0.04 0.10 -0.17 0.02 0.00 0.19 0.09 0.02 12 6 -0.03 -0.16 0.09 0.04 0.00 -0.01 0.03 -0.09 0.03 13 6 0.03 -0.16 -0.09 0.04 0.00 -0.01 -0.03 -0.09 -0.03 14 6 0.10 -0.04 -0.10 -0.17 -0.02 0.00 -0.19 0.09 -0.02 15 6 0.14 -0.02 -0.21 -0.20 0.00 -0.08 -0.09 0.13 -0.18 16 1 -0.26 0.01 0.41 -0.13 -0.04 -0.16 0.13 -0.04 0.35 17 1 -0.02 -0.04 -0.05 -0.22 0.03 0.00 0.09 0.10 -0.12 18 1 -0.02 -0.09 0.15 0.23 -0.03 0.24 -0.14 -0.10 -0.23 19 1 0.02 -0.09 -0.15 0.23 0.03 0.24 0.14 -0.10 0.23 20 1 0.02 -0.04 0.05 -0.22 -0.03 0.00 -0.09 0.10 0.12 21 1 0.26 0.01 -0.41 -0.13 0.04 -0.16 -0.13 -0.04 -0.35 22 1 0.01 -0.17 -0.05 0.19 -0.02 -0.29 0.10 -0.10 -0.28 23 1 -0.01 -0.17 0.05 0.19 0.02 -0.29 -0.10 -0.10 0.28 10 11 12 A A A Frequencies -- 621.1008 638.8171 717.0376 Red. masses -- 3.7252 5.9225 1.5323 Frc consts -- 0.8467 1.4240 0.4642 IR Inten -- 0.3742 4.0519 37.2500 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.05 0.12 0.10 0.05 -0.21 0.02 -0.01 -0.06 2 6 0.05 0.05 -0.12 0.11 -0.05 -0.21 0.02 0.01 -0.06 3 6 0.00 -0.05 0.00 0.00 0.00 0.01 0.02 0.00 0.02 4 1 0.00 -0.11 0.00 0.00 0.00 -0.01 0.02 0.00 0.01 5 1 0.00 -0.04 0.00 0.03 0.00 0.01 0.04 0.00 0.02 6 8 -0.04 0.02 -0.02 -0.02 0.00 0.03 0.01 0.01 0.01 7 8 0.04 0.02 0.02 -0.02 0.00 0.03 0.01 -0.01 0.01 8 1 -0.20 -0.07 0.17 0.10 -0.19 -0.12 0.05 -0.06 -0.04 9 1 0.20 -0.07 -0.17 0.10 0.19 -0.12 0.05 0.06 -0.04 10 6 0.16 0.06 -0.14 -0.14 0.01 -0.07 -0.04 0.00 0.12 11 6 0.02 0.03 0.13 0.03 0.30 0.01 -0.02 -0.03 0.02 12 6 0.01 -0.11 0.14 0.01 0.05 0.22 -0.01 -0.01 -0.05 13 6 -0.01 -0.11 -0.14 0.01 -0.05 0.22 -0.01 0.01 -0.05 14 6 -0.02 0.03 -0.13 0.03 -0.30 0.01 -0.02 0.03 0.02 15 6 -0.16 0.06 0.14 -0.14 -0.01 -0.07 -0.04 0.00 0.12 16 1 0.31 -0.02 -0.33 0.03 -0.19 -0.13 0.30 0.02 -0.59 17 1 0.02 0.03 -0.05 0.10 0.29 0.04 -0.03 -0.03 0.03 18 1 0.07 -0.09 0.24 -0.06 -0.07 0.04 -0.06 0.05 -0.09 19 1 -0.07 -0.09 -0.24 -0.07 0.07 0.03 -0.06 -0.05 -0.09 20 1 -0.02 0.03 0.05 0.10 -0.29 0.04 -0.03 0.03 0.03 21 1 -0.31 -0.02 0.33 0.03 0.19 -0.13 0.30 -0.02 -0.59 22 1 -0.07 -0.04 -0.08 -0.04 0.09 0.21 -0.05 0.01 0.04 23 1 0.07 -0.04 0.08 -0.04 -0.09 0.21 -0.05 -0.01 0.04 13 14 15 A A A Frequencies -- 743.7563 793.4829 797.2357 Red. masses -- 9.8913 5.1419 3.9064 Frc consts -- 3.2238 1.9074 1.4628 IR Inten -- 0.2179 5.0947 0.0254 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.17 0.00 0.02 0.20 0.14 -0.03 0.11 0.18 2 6 -0.12 -0.17 0.00 -0.02 0.20 -0.15 -0.03 -0.10 0.18 3 6 0.18 0.00 0.16 0.00 -0.04 0.00 -0.05 0.00 -0.04 4 1 0.16 0.00 -0.02 0.00 0.27 0.00 -0.04 0.00 0.00 5 1 0.44 0.00 0.23 0.00 0.03 0.00 -0.12 0.00 -0.05 6 8 -0.05 0.48 -0.04 0.18 -0.15 0.05 -0.02 -0.06 -0.02 7 8 -0.05 -0.48 -0.04 -0.18 -0.15 -0.05 -0.02 0.05 -0.03 8 1 -0.03 0.05 0.05 0.00 0.15 0.18 -0.17 0.25 0.13 9 1 -0.03 -0.05 0.05 0.01 0.16 -0.18 -0.17 -0.25 0.13 10 6 0.03 0.00 0.00 -0.11 -0.10 -0.05 -0.03 0.01 0.03 11 6 0.04 0.04 -0.01 -0.08 0.11 0.01 0.08 0.20 0.02 12 6 0.00 0.01 -0.03 -0.06 -0.02 -0.02 0.03 0.08 -0.16 13 6 0.00 -0.01 -0.03 0.06 -0.02 0.02 0.03 -0.08 -0.15 14 6 0.04 -0.04 -0.01 0.07 0.11 -0.01 0.08 -0.20 0.02 15 6 0.03 0.00 0.00 0.11 -0.10 0.05 -0.03 -0.01 0.03 16 1 0.02 -0.01 0.04 -0.16 -0.03 -0.05 0.16 -0.15 -0.11 17 1 0.16 0.04 -0.07 0.21 0.10 -0.06 0.20 0.20 0.04 18 1 -0.02 0.00 -0.06 0.10 -0.06 0.19 -0.08 0.13 -0.28 19 1 -0.02 0.00 -0.06 -0.09 -0.05 -0.18 -0.08 -0.14 -0.28 20 1 0.16 -0.04 -0.07 -0.22 0.11 0.06 0.19 -0.20 0.04 21 1 0.02 0.01 0.04 0.15 -0.03 0.06 0.17 0.15 -0.10 22 1 -0.01 -0.02 -0.01 -0.06 -0.07 0.31 -0.07 0.02 -0.05 23 1 -0.01 0.02 -0.01 0.07 -0.07 -0.31 -0.07 -0.02 -0.06 16 17 18 A A A Frequencies -- 832.7310 835.1672 870.2762 Red. masses -- 1.5249 2.6290 2.1882 Frc consts -- 0.6230 1.0804 0.9765 IR Inten -- 7.4488 4.5406 7.1331 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.03 -0.06 -0.06 0.09 -0.02 -0.10 -0.05 2 6 -0.02 0.00 0.03 0.06 -0.06 -0.09 -0.02 0.10 -0.06 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.02 4 1 0.00 0.00 -0.01 0.00 -0.10 0.00 0.02 0.00 0.00 5 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.07 0.00 0.03 6 8 0.01 0.00 0.00 -0.03 0.04 -0.03 0.02 0.02 0.01 7 8 0.01 0.00 0.00 0.03 0.04 0.03 0.02 -0.02 0.01 8 1 0.01 0.08 0.00 -0.15 -0.24 0.17 -0.01 -0.28 0.02 9 1 0.01 -0.08 0.00 0.15 -0.24 -0.17 -0.01 0.28 0.02 10 6 -0.06 -0.01 -0.04 0.06 -0.03 0.04 0.03 0.00 -0.03 11 6 0.02 -0.05 -0.02 0.00 0.11 0.03 -0.04 0.03 0.10 12 6 0.10 -0.05 0.03 -0.02 -0.01 -0.18 0.03 0.13 -0.08 13 6 0.10 0.05 0.04 0.02 -0.01 0.18 0.03 -0.13 -0.08 14 6 0.02 0.05 -0.02 0.00 0.11 -0.03 -0.04 -0.02 0.10 15 6 -0.06 0.01 -0.04 -0.06 -0.03 -0.04 0.03 0.00 -0.03 16 1 -0.07 -0.02 -0.02 0.14 -0.20 0.13 -0.07 -0.01 0.19 17 1 0.00 -0.05 -0.07 -0.03 0.11 0.14 -0.19 0.02 0.38 18 1 -0.23 0.28 -0.23 0.01 -0.16 -0.23 -0.10 0.31 -0.15 19 1 -0.23 -0.28 -0.22 -0.01 -0.15 0.24 -0.10 -0.31 -0.15 20 1 0.00 0.05 -0.08 0.03 0.11 -0.13 -0.19 -0.02 0.38 21 1 -0.07 0.01 -0.02 -0.14 -0.20 -0.13 -0.07 0.01 0.19 22 1 -0.19 0.34 0.34 0.02 -0.16 0.32 -0.11 0.03 0.04 23 1 -0.19 -0.34 0.34 -0.01 -0.15 -0.33 -0.11 -0.03 0.04 19 20 21 A A A Frequencies -- 952.3241 962.7781 964.1505 Red. masses -- 2.2682 2.4481 1.3997 Frc consts -- 1.2120 1.3370 0.7666 IR Inten -- 15.3855 0.2343 0.0031 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.12 -0.02 0.01 -0.01 0.02 0.01 -0.02 2 6 0.01 0.00 0.12 -0.02 -0.01 -0.01 -0.02 0.01 0.02 3 6 0.00 0.15 0.00 0.04 0.00 0.03 0.00 0.00 0.00 4 1 0.00 0.27 0.00 0.04 0.00 0.03 0.00 0.00 0.00 5 1 0.00 0.08 0.00 0.02 0.00 0.02 0.00 -0.02 0.00 6 8 -0.01 -0.07 0.00 0.01 -0.02 -0.01 -0.01 0.00 0.00 7 8 0.01 -0.07 0.00 0.01 0.02 -0.01 0.01 0.00 0.00 8 1 -0.07 0.18 -0.19 -0.02 -0.02 0.01 0.04 0.05 -0.03 9 1 0.07 0.18 0.19 -0.02 0.02 0.01 -0.04 0.05 0.03 10 6 0.07 -0.02 0.08 0.14 0.04 0.06 0.09 0.00 -0.07 11 6 -0.08 0.05 0.02 -0.13 0.11 -0.05 -0.03 -0.01 -0.01 12 6 -0.05 -0.01 0.02 0.01 -0.08 0.01 -0.04 0.01 0.02 13 6 0.05 -0.01 -0.02 0.01 0.08 0.01 0.04 0.01 -0.02 14 6 0.08 0.04 -0.02 -0.13 -0.11 -0.05 0.03 -0.01 0.01 15 6 -0.07 -0.02 -0.08 0.14 -0.04 0.07 -0.09 0.00 0.07 16 1 0.35 -0.21 -0.19 0.13 0.05 0.10 -0.20 -0.08 0.62 17 1 -0.24 0.05 0.02 -0.41 0.12 -0.24 -0.10 -0.01 -0.04 18 1 0.04 0.00 0.17 -0.08 0.07 -0.04 0.05 0.02 0.15 19 1 -0.04 0.00 -0.17 -0.09 -0.07 -0.04 -0.05 0.02 -0.15 20 1 0.24 0.05 -0.02 -0.41 -0.12 -0.24 0.10 0.00 0.05 21 1 -0.35 -0.21 0.19 0.14 -0.05 0.10 0.20 -0.08 -0.62 22 1 -0.03 -0.06 0.18 -0.06 0.37 -0.10 -0.03 0.01 0.12 23 1 0.03 -0.06 -0.18 -0.06 -0.37 -0.10 0.03 0.01 -0.12 22 23 24 A A A Frequencies -- 987.3821 999.4863 1025.1081 Red. masses -- 2.7201 4.8962 4.5503 Frc consts -- 1.5624 2.8818 2.8173 IR Inten -- 37.1294 16.3301 10.7974 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.05 -0.05 0.25 -0.09 0.12 0.14 -0.09 -0.11 2 6 0.09 -0.05 0.05 0.25 0.10 0.12 -0.14 -0.08 0.11 3 6 0.00 0.21 0.00 -0.25 0.00 -0.21 0.00 -0.14 0.00 4 1 0.00 0.30 0.00 -0.26 0.00 -0.25 0.00 -0.31 0.00 5 1 0.00 0.13 0.00 -0.21 0.00 -0.20 0.00 -0.13 0.00 6 8 -0.03 -0.08 -0.02 -0.05 0.15 -0.01 -0.01 0.09 0.01 7 8 0.03 -0.08 0.02 -0.05 -0.15 -0.01 0.01 0.09 -0.01 8 1 -0.27 -0.01 -0.06 0.33 -0.06 0.10 0.30 -0.21 -0.07 9 1 0.27 -0.01 0.06 0.33 0.06 0.10 -0.30 -0.20 0.07 10 6 -0.06 -0.02 -0.11 -0.01 0.01 0.02 -0.09 -0.09 -0.05 11 6 0.05 0.08 0.04 -0.03 0.01 -0.02 -0.04 0.25 0.01 12 6 0.07 -0.04 0.02 0.00 -0.01 0.00 0.00 -0.07 0.12 13 6 -0.07 -0.04 -0.02 0.00 0.01 0.00 0.00 -0.07 -0.12 14 6 -0.05 0.08 -0.04 -0.03 -0.01 -0.01 0.04 0.25 -0.01 15 6 0.06 -0.02 0.11 -0.02 -0.01 0.02 0.09 -0.09 0.05 16 1 -0.29 0.11 0.16 0.04 -0.04 -0.02 -0.07 -0.13 -0.05 17 1 0.20 0.08 0.12 -0.29 0.01 0.03 -0.11 0.25 0.13 18 1 -0.08 -0.07 -0.23 0.00 0.06 0.03 -0.01 -0.10 0.08 19 1 0.08 -0.07 0.23 0.00 -0.06 0.03 0.01 -0.10 -0.08 20 1 -0.20 0.08 -0.12 -0.29 -0.02 0.03 0.11 0.25 -0.13 21 1 0.29 0.11 -0.16 0.04 0.04 -0.02 0.07 -0.12 0.05 22 1 0.04 -0.06 -0.21 -0.01 0.07 -0.01 -0.02 -0.13 -0.04 23 1 -0.04 -0.06 0.21 -0.01 -0.07 -0.01 0.02 -0.14 0.04 25 26 27 A A A Frequencies -- 1029.8146 1052.0893 1066.5742 Red. masses -- 2.4721 2.1493 3.1816 Frc consts -- 1.5446 1.4017 2.1325 IR Inten -- 8.1549 1.0992 11.4921 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.10 -0.01 -0.06 -0.05 0.07 0.16 -0.04 0.07 2 6 0.05 -0.10 -0.01 0.06 -0.05 -0.07 -0.16 -0.04 -0.07 3 6 0.01 0.00 0.00 0.00 0.05 0.00 0.00 0.16 0.00 4 1 0.02 0.00 0.04 0.00 -0.01 0.00 0.00 -0.06 0.00 5 1 -0.04 0.00 -0.01 0.00 0.07 0.00 0.00 -0.11 0.00 6 8 -0.02 -0.02 -0.01 0.00 -0.01 -0.02 -0.11 -0.04 -0.07 7 8 -0.02 0.02 -0.01 0.00 -0.01 0.02 0.11 -0.04 0.07 8 1 0.12 0.41 -0.13 -0.09 -0.17 0.12 -0.02 -0.05 0.06 9 1 0.12 -0.41 -0.13 0.09 -0.17 -0.12 0.02 -0.05 -0.06 10 6 0.04 0.01 0.03 0.00 -0.04 0.03 -0.04 0.02 0.02 11 6 -0.08 -0.05 -0.07 -0.01 0.05 -0.17 0.10 0.00 -0.02 12 6 0.01 0.18 0.06 0.02 0.02 0.07 -0.12 0.00 0.01 13 6 0.01 -0.18 0.06 -0.02 0.02 -0.07 0.12 0.00 -0.01 14 6 -0.08 0.05 -0.07 0.01 0.05 0.17 -0.10 0.00 0.02 15 6 0.04 -0.01 0.03 0.00 -0.04 -0.03 0.04 0.02 -0.02 16 1 -0.06 0.19 -0.06 0.10 -0.18 0.05 -0.09 0.17 -0.11 17 1 -0.05 -0.04 0.00 -0.02 0.06 -0.54 0.35 -0.01 -0.01 18 1 -0.01 0.36 0.14 -0.01 0.12 0.09 0.12 -0.06 0.33 19 1 -0.01 -0.36 0.14 0.01 0.12 -0.09 -0.12 -0.06 -0.33 20 1 -0.05 0.04 0.00 0.02 0.06 0.54 -0.35 -0.01 0.01 21 1 -0.06 -0.20 -0.06 -0.10 -0.18 -0.05 0.09 0.17 0.10 22 1 -0.03 -0.15 0.10 -0.02 0.11 -0.14 -0.07 0.08 0.30 23 1 -0.03 0.15 0.10 0.02 0.11 0.14 0.07 0.08 -0.30 28 29 30 A A A Frequencies -- 1092.3911 1117.4656 1137.9244 Red. masses -- 2.8532 2.7884 2.1830 Frc consts -- 2.0060 2.0515 1.6654 IR Inten -- 24.1548 12.4511 130.8004 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.13 -0.06 0.15 0.04 0.12 0.08 -0.04 0.02 2 6 0.11 -0.13 -0.06 -0.15 0.04 -0.12 0.08 0.04 0.02 3 6 0.02 0.00 -0.01 0.00 0.10 0.00 0.07 0.00 0.19 4 1 0.03 0.00 0.07 0.00 -0.04 0.00 -0.04 0.00 -0.24 5 1 -0.10 0.00 -0.03 0.00 -0.11 0.00 0.41 0.00 0.22 6 8 -0.04 -0.02 0.00 -0.07 -0.04 -0.05 -0.09 -0.03 -0.09 7 8 -0.04 0.02 0.00 0.07 -0.04 0.05 -0.09 0.03 -0.09 8 1 0.00 0.18 -0.08 0.13 0.22 0.04 0.02 0.27 -0.11 9 1 0.00 -0.18 -0.08 -0.13 0.22 -0.04 0.02 -0.27 -0.11 10 6 0.01 -0.01 -0.03 0.00 -0.03 -0.01 -0.02 -0.01 -0.01 11 6 -0.06 -0.03 0.16 -0.09 -0.01 0.01 0.02 -0.01 0.01 12 6 -0.02 -0.10 -0.07 0.12 0.00 -0.02 0.00 -0.02 -0.01 13 6 -0.02 0.10 -0.07 -0.12 0.00 0.02 0.00 0.02 -0.01 14 6 -0.06 0.03 0.16 0.09 -0.01 -0.01 0.02 0.01 0.01 15 6 0.01 0.01 -0.03 0.00 -0.03 0.01 -0.02 0.01 -0.01 16 1 -0.18 0.17 0.05 0.03 -0.08 0.01 0.13 -0.27 0.08 17 1 0.26 -0.04 0.24 -0.40 0.00 0.04 -0.29 -0.01 0.15 18 1 -0.02 0.11 0.08 -0.10 0.12 -0.27 0.02 -0.14 -0.07 19 1 -0.02 -0.11 0.08 0.10 0.12 0.27 0.02 0.14 -0.07 20 1 0.26 0.04 0.24 0.40 0.00 -0.04 -0.29 0.01 0.15 21 1 -0.18 -0.17 0.06 -0.03 -0.08 -0.01 0.13 0.27 0.07 22 1 -0.04 0.34 -0.21 0.07 -0.09 -0.27 0.01 -0.06 0.06 23 1 -0.04 -0.34 -0.21 -0.07 -0.09 0.27 0.01 0.06 0.06 31 32 33 A A A Frequencies -- 1154.9782 1169.3005 1191.0100 Red. masses -- 1.2926 1.0812 2.0049 Frc consts -- 1.0160 0.8710 1.6756 IR Inten -- 25.9973 8.2200 111.3862 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 0.03 -0.02 -0.01 0.00 0.05 -0.05 0.03 2 6 0.02 0.04 0.03 -0.02 0.01 0.00 0.05 0.05 0.03 3 6 -0.02 0.00 0.09 0.01 0.00 -0.03 0.21 0.00 -0.04 4 1 -0.11 0.00 -0.26 0.04 0.00 0.09 0.36 0.00 0.62 5 1 0.29 0.00 0.12 -0.09 0.00 -0.04 -0.49 0.00 -0.13 6 8 -0.02 -0.01 -0.04 0.01 0.01 0.01 -0.11 0.00 -0.02 7 8 -0.02 0.01 -0.04 0.01 -0.01 0.01 -0.11 0.00 -0.02 8 1 -0.04 -0.23 0.11 0.06 0.23 -0.10 -0.07 -0.18 0.08 9 1 -0.04 0.23 0.11 0.06 -0.23 -0.10 -0.07 0.18 0.08 10 6 0.00 0.02 0.01 0.00 0.02 0.00 -0.01 0.01 0.00 11 6 0.01 0.02 -0.03 0.01 0.02 -0.02 0.02 0.01 -0.02 12 6 0.00 0.01 0.01 0.02 -0.01 0.01 0.00 0.00 0.00 13 6 0.00 -0.01 0.01 0.02 0.01 0.01 0.00 0.00 0.00 14 6 0.01 -0.02 -0.03 0.01 -0.02 -0.02 0.02 -0.01 -0.02 15 6 0.00 -0.02 0.01 0.00 -0.02 0.00 -0.01 -0.01 0.00 16 1 -0.22 0.43 -0.14 -0.16 0.30 -0.09 -0.05 0.10 -0.04 17 1 0.24 0.02 -0.02 -0.15 0.02 0.32 0.00 0.01 -0.09 18 1 0.00 0.06 0.04 -0.01 -0.34 -0.25 0.01 0.05 0.04 19 1 0.00 -0.06 0.04 -0.01 0.34 -0.25 0.01 -0.04 0.04 20 1 0.24 -0.02 -0.02 -0.15 -0.02 0.32 0.00 -0.01 -0.09 21 1 -0.22 -0.43 -0.14 -0.16 -0.30 -0.08 -0.05 -0.10 -0.04 22 1 -0.01 0.11 -0.08 0.01 0.01 0.02 0.00 -0.04 0.03 23 1 -0.01 -0.11 -0.08 0.01 -0.01 0.02 0.00 0.04 0.03 34 35 36 A A A Frequencies -- 1208.2506 1219.0527 1268.6642 Red. masses -- 1.2846 1.0612 1.1826 Frc consts -- 1.1049 0.9292 1.1215 IR Inten -- 3.3109 0.0099 0.1977 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 0.01 0.00 0.00 0.00 0.01 0.00 -0.03 2 6 -0.02 0.03 0.01 0.00 0.00 0.00 -0.01 0.00 0.03 3 6 0.02 0.00 -0.01 0.00 -0.03 0.00 0.00 0.01 0.00 4 1 0.03 0.00 0.05 0.00 0.71 0.00 0.00 -0.03 0.00 5 1 -0.06 0.00 -0.02 0.00 -0.69 0.00 0.00 0.01 0.00 6 8 0.00 0.01 0.00 -0.02 0.02 0.02 0.00 0.00 0.00 7 8 0.00 -0.01 0.00 0.02 0.02 -0.02 0.00 0.00 0.00 8 1 0.06 0.05 -0.02 -0.02 -0.07 0.03 0.05 -0.15 0.03 9 1 0.06 -0.05 -0.02 0.02 -0.07 -0.03 -0.05 -0.15 -0.03 10 6 0.00 -0.04 0.02 0.00 0.00 0.00 0.02 0.01 0.01 11 6 0.01 -0.02 -0.07 0.00 0.00 0.00 -0.04 -0.01 0.01 12 6 -0.03 0.03 0.04 0.00 0.00 0.00 0.07 0.00 -0.01 13 6 -0.03 -0.03 0.04 0.00 0.00 0.00 -0.07 0.00 0.01 14 6 0.01 0.02 -0.07 0.00 0.00 0.00 0.04 -0.01 -0.01 15 6 0.00 0.04 0.02 0.00 0.00 0.00 -0.02 0.01 -0.01 16 1 0.13 -0.21 0.02 0.00 0.00 0.00 0.02 0.02 0.01 17 1 0.20 -0.03 0.31 0.00 0.00 -0.04 0.34 -0.01 -0.06 18 1 -0.01 0.02 0.05 0.01 0.01 0.01 -0.04 0.39 0.10 19 1 -0.01 -0.02 0.05 -0.01 0.01 -0.01 0.04 0.39 -0.10 20 1 0.20 0.03 0.31 0.00 0.00 0.04 -0.34 -0.01 0.06 21 1 0.13 0.21 0.02 0.00 0.00 0.00 -0.02 0.02 -0.01 22 1 -0.02 0.40 -0.34 0.00 0.00 -0.01 0.04 -0.40 0.13 23 1 -0.02 -0.40 -0.34 0.00 0.00 0.01 -0.04 -0.40 -0.13 37 38 39 A A A Frequencies -- 1289.1373 1303.3008 1326.1030 Red. masses -- 1.4871 1.6388 1.2618 Frc consts -- 1.4561 1.6401 1.3074 IR Inten -- 3.0215 0.5995 0.2767 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.06 -0.02 0.05 0.02 -0.06 -0.01 0.03 -0.02 2 6 -0.02 0.06 -0.02 -0.05 0.02 0.06 0.01 0.03 0.02 3 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 4 1 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 0.11 0.00 5 1 0.00 0.00 0.00 0.00 0.06 0.00 0.00 0.10 0.00 6 8 0.01 0.02 0.02 0.00 0.00 0.00 -0.02 -0.02 -0.02 7 8 0.01 -0.02 0.02 0.00 0.00 0.00 0.02 -0.02 0.02 8 1 -0.19 0.29 -0.16 -0.11 -0.23 0.04 0.33 -0.26 0.10 9 1 -0.19 -0.29 -0.16 0.11 -0.23 -0.04 -0.33 -0.26 -0.10 10 6 -0.03 0.03 0.00 -0.01 -0.02 -0.01 0.02 0.03 0.00 11 6 0.11 0.02 0.02 -0.02 0.00 0.11 -0.08 -0.01 -0.01 12 6 -0.04 -0.02 -0.01 -0.01 -0.02 -0.09 -0.01 -0.01 0.01 13 6 -0.04 0.02 -0.01 0.01 -0.02 0.09 0.01 -0.01 -0.01 14 6 0.11 -0.02 0.02 0.02 0.00 -0.11 0.08 -0.01 0.01 15 6 -0.03 -0.03 0.00 0.01 -0.02 0.01 -0.02 0.03 0.00 16 1 -0.08 0.14 -0.07 -0.04 0.04 -0.02 0.11 -0.13 0.05 17 1 -0.27 0.03 -0.08 -0.04 0.02 -0.53 0.33 -0.02 0.14 18 1 0.03 0.30 0.31 0.03 0.10 0.05 0.00 -0.21 -0.11 19 1 0.03 -0.30 0.31 -0.03 0.09 -0.05 0.00 -0.21 0.11 20 1 -0.27 -0.03 -0.08 0.04 0.02 0.53 -0.33 -0.02 -0.14 21 1 -0.08 -0.14 -0.07 0.04 0.04 0.02 -0.11 -0.13 -0.05 22 1 0.00 0.10 -0.15 0.02 0.27 -0.17 -0.01 0.22 -0.15 23 1 0.00 -0.10 -0.15 -0.02 0.27 0.17 0.01 0.22 0.15 40 41 42 A A A Frequencies -- 1338.0997 1348.1684 1372.7763 Red. masses -- 1.3026 1.3189 1.6614 Frc consts -- 1.3742 1.4124 1.8447 IR Inten -- 0.7069 0.0025 0.3762 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.07 0.03 0.01 -0.03 0.01 0.00 0.12 0.00 2 6 -0.01 -0.07 -0.03 -0.01 -0.03 -0.01 0.00 -0.12 0.00 3 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 4 1 0.00 -0.13 0.00 0.00 -0.05 0.00 -0.02 0.00 -0.04 5 1 0.00 -0.18 0.00 0.00 -0.07 0.00 -0.01 0.00 0.00 6 8 0.02 0.02 0.02 0.00 0.01 0.00 -0.01 -0.02 -0.01 7 8 -0.02 0.02 -0.02 0.00 0.01 0.00 -0.01 0.02 -0.01 8 1 -0.13 0.43 -0.17 0.07 0.14 -0.06 0.06 -0.34 0.20 9 1 0.13 0.43 0.17 -0.07 0.14 0.06 0.06 0.34 0.20 10 6 -0.02 0.04 -0.01 0.03 -0.02 0.01 -0.02 0.01 -0.01 11 6 -0.05 0.01 0.01 -0.04 -0.01 0.05 0.09 -0.05 0.01 12 6 0.00 -0.02 -0.03 0.00 0.07 0.06 -0.01 0.05 0.02 13 6 0.00 -0.02 0.03 0.00 0.07 -0.06 -0.01 -0.05 0.02 14 6 0.05 0.01 -0.01 0.04 -0.01 -0.05 0.09 0.05 0.01 15 6 0.02 0.04 0.01 -0.03 -0.02 -0.01 -0.02 -0.01 -0.01 16 1 0.13 -0.22 0.07 -0.07 0.15 -0.04 -0.03 0.03 -0.03 17 1 0.34 0.00 -0.04 0.13 0.00 -0.35 -0.47 -0.04 0.00 18 1 0.02 0.05 0.05 -0.03 -0.37 -0.29 0.00 -0.08 -0.06 19 1 -0.02 0.05 -0.05 0.03 -0.37 0.29 0.00 0.08 -0.06 20 1 -0.34 0.00 0.04 -0.13 0.00 0.35 -0.48 0.04 0.00 21 1 -0.13 -0.22 -0.07 0.07 0.15 0.04 -0.03 -0.03 -0.03 22 1 0.01 0.15 -0.12 0.00 -0.18 0.17 -0.01 0.19 -0.19 23 1 -0.01 0.15 0.12 0.00 -0.18 -0.17 -0.01 -0.19 -0.19 43 44 45 A A A Frequencies -- 1379.6251 1394.4835 1397.2352 Red. masses -- 1.2488 1.4841 1.3183 Frc consts -- 1.4004 1.7004 1.5164 IR Inten -- 8.2908 0.2802 1.3727 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.02 0.01 -0.06 -0.02 0.02 -0.03 -0.05 0.00 2 6 -0.06 -0.02 0.01 0.06 -0.02 -0.02 -0.03 0.05 0.00 3 6 0.01 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 4 1 0.02 0.00 0.03 0.00 0.20 0.00 0.02 0.00 0.03 5 1 0.00 0.00 0.00 0.00 0.17 0.00 0.01 0.00 0.00 6 8 -0.01 -0.02 -0.02 -0.02 -0.01 -0.03 -0.01 0.00 -0.01 7 8 -0.01 0.02 -0.02 0.02 -0.01 0.03 -0.01 0.00 -0.01 8 1 0.57 -0.06 0.04 0.51 0.13 -0.05 0.43 0.14 -0.09 9 1 0.57 0.06 0.04 -0.52 0.14 0.05 0.41 -0.13 -0.08 10 6 0.00 0.01 0.00 -0.07 0.03 -0.04 -0.01 0.01 -0.01 11 6 0.02 0.03 -0.02 0.07 0.00 0.06 0.01 0.00 0.09 12 6 -0.01 -0.06 -0.02 -0.01 0.01 -0.02 0.00 0.06 0.01 13 6 -0.01 0.06 -0.02 0.01 0.01 0.01 0.00 -0.06 0.01 14 6 0.02 -0.03 -0.02 -0.07 -0.01 -0.06 0.01 0.00 0.08 15 6 0.00 -0.01 0.00 0.07 0.03 0.04 0.00 -0.01 -0.01 16 1 0.00 0.02 0.00 0.10 -0.25 0.05 -0.02 0.01 0.00 17 1 -0.02 0.03 0.21 -0.12 0.00 -0.18 0.08 0.00 -0.43 18 1 0.02 0.20 0.21 0.02 0.09 0.07 -0.03 -0.11 -0.15 19 1 0.02 -0.20 0.21 -0.02 0.08 -0.06 -0.03 0.11 -0.15 20 1 -0.03 -0.03 0.21 0.12 0.00 0.20 0.08 -0.01 -0.42 21 1 0.00 -0.02 0.00 -0.10 -0.25 -0.05 -0.02 -0.02 0.00 22 1 0.01 -0.13 0.10 0.01 -0.11 0.11 0.01 0.14 -0.19 23 1 0.01 0.13 0.10 -0.01 -0.10 -0.10 0.01 -0.14 -0.19 46 47 48 A A A Frequencies -- 1410.5754 1457.6721 1523.1997 Red. masses -- 1.5003 1.2767 1.0745 Frc consts -- 1.7588 1.5984 1.4688 IR Inten -- 0.5813 9.2132 1.1257 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.04 -0.03 0.05 -0.02 0.01 0.00 0.00 0.00 2 6 -0.05 0.04 0.03 -0.05 -0.02 -0.01 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 -0.12 0.00 0.00 0.00 0.00 4 1 0.00 -0.08 0.00 0.00 0.62 0.00 0.00 0.00 0.00 5 1 0.00 -0.01 0.00 0.00 0.71 0.00 0.00 0.01 0.00 6 8 0.00 0.00 0.01 -0.03 0.01 -0.02 0.00 0.00 0.00 7 8 0.00 0.00 -0.01 0.03 0.01 0.02 0.00 0.00 0.00 8 1 -0.35 -0.20 0.07 -0.18 0.08 -0.03 0.01 0.00 0.00 9 1 0.34 -0.20 -0.07 0.18 0.08 0.03 -0.01 0.00 0.00 10 6 -0.08 0.06 -0.04 0.01 0.00 0.01 0.00 0.00 0.00 11 6 0.02 -0.05 0.00 -0.02 0.00 -0.01 0.00 0.00 -0.01 12 6 0.00 0.04 0.03 0.00 0.00 0.00 0.00 0.04 -0.04 13 6 0.00 0.04 -0.03 0.00 0.00 0.00 0.00 0.04 0.04 14 6 -0.02 -0.05 0.00 0.02 0.00 0.01 0.00 0.00 0.01 15 6 0.08 0.06 0.04 -0.01 0.00 -0.01 0.00 0.00 0.00 16 1 0.20 -0.43 0.11 -0.01 0.02 0.00 -0.01 0.01 0.00 17 1 -0.05 -0.05 -0.01 0.05 0.00 0.00 0.00 0.01 0.01 18 1 -0.01 -0.16 -0.11 0.00 -0.01 -0.01 0.32 -0.24 0.28 19 1 0.01 -0.16 0.11 0.00 -0.01 0.01 -0.32 -0.24 -0.28 20 1 0.05 -0.05 0.02 -0.05 0.00 0.00 0.00 0.01 -0.01 21 1 -0.20 -0.43 -0.11 0.01 0.02 0.00 0.01 0.01 0.00 22 1 0.01 -0.16 0.11 0.00 -0.01 0.00 0.29 -0.27 -0.32 23 1 -0.01 -0.16 -0.11 0.00 -0.01 0.00 -0.29 -0.27 0.32 49 50 51 A A A Frequencies -- 1540.9643 1590.1385 1688.5317 Red. masses -- 1.0979 1.0941 5.7195 Frc consts -- 1.5361 1.6300 9.6078 IR Inten -- 6.4720 4.8897 1.0688 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.01 0.00 2 6 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 -0.01 0.00 3 6 0.01 0.00 0.01 -0.07 0.00 -0.05 0.00 0.00 0.00 4 1 -0.02 0.00 -0.11 0.13 0.00 0.67 0.00 0.00 0.00 5 1 -0.11 0.00 -0.02 0.70 0.00 0.07 0.00 0.00 0.00 6 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 8 1 0.03 0.00 0.00 -0.01 0.00 0.01 -0.04 -0.03 0.00 9 1 0.03 0.00 0.00 -0.01 0.00 0.01 -0.04 0.03 0.00 10 6 0.00 0.01 0.00 0.00 0.00 0.00 -0.05 0.46 -0.02 11 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.06 0.00 12 6 0.00 0.04 -0.05 0.00 0.01 -0.01 0.00 0.01 0.01 13 6 0.00 -0.04 -0.05 0.00 -0.01 -0.01 0.00 -0.01 0.01 14 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.06 0.00 15 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.05 -0.46 -0.02 16 1 0.01 0.00 0.00 0.00 0.00 0.00 0.37 -0.12 0.19 17 1 0.01 0.00 -0.03 0.00 0.00 0.00 0.25 -0.07 0.13 18 1 0.32 -0.24 0.27 0.05 -0.04 0.05 -0.04 0.00 -0.05 19 1 0.32 0.24 0.27 0.05 0.04 0.05 -0.04 0.00 -0.05 20 1 0.01 0.00 -0.03 0.00 0.00 0.00 0.25 0.07 0.13 21 1 0.01 0.00 0.00 0.00 0.00 0.00 0.37 0.12 0.19 22 1 -0.29 0.26 0.31 -0.05 0.05 0.04 0.04 -0.01 -0.06 23 1 -0.29 -0.26 0.31 -0.05 -0.05 0.04 0.04 0.01 -0.06 52 53 54 A A A Frequencies -- 2984.3407 3066.4719 3070.0877 Red. masses -- 1.0698 1.0607 1.0960 Frc consts -- 5.6136 5.8765 6.0866 IR Inten -- 101.5949 16.4672 89.2693 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 2 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 3 6 0.00 0.00 -0.07 0.00 0.00 0.00 -0.08 0.00 0.04 4 1 0.19 0.00 -0.07 0.00 0.00 0.00 0.94 0.00 -0.24 5 1 -0.14 0.00 0.97 0.00 0.00 0.00 0.01 0.00 -0.17 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.01 0.01 0.00 -0.03 -0.07 0.00 0.05 0.11 9 1 0.00 -0.01 0.01 0.00 -0.03 0.07 0.00 -0.04 0.11 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.03 -0.04 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.03 0.04 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.12 0.00 0.00 -0.02 0.00 18 1 0.00 0.00 0.00 -0.40 -0.17 0.26 0.02 0.01 -0.02 19 1 0.00 0.00 0.00 0.40 -0.17 -0.26 0.02 -0.01 -0.02 20 1 0.00 0.00 0.00 0.00 0.12 0.00 0.00 0.02 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.01 0.00 -0.01 -0.40 -0.16 -0.19 -0.01 0.00 0.00 23 1 -0.01 0.00 -0.01 0.40 -0.16 0.19 -0.01 0.00 0.00 55 56 57 A A A Frequencies -- 3074.0845 3076.1746 3087.6315 Red. masses -- 1.0873 1.0625 1.0869 Frc consts -- 6.0539 5.9237 6.1052 IR Inten -- 1.7517 34.2186 74.4152 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.05 0.00 0.00 0.00 0.00 -0.02 -0.05 2 6 0.00 -0.02 0.05 0.00 0.00 0.00 0.00 0.02 -0.05 3 6 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 4 1 0.00 0.00 0.00 -0.06 0.00 0.01 -0.15 0.00 0.04 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.01 0.26 0.64 0.00 0.01 0.03 0.01 0.23 0.56 9 1 -0.01 0.25 -0.63 0.00 -0.02 0.04 0.01 -0.23 0.57 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.01 0.00 0.00 0.02 0.00 0.00 0.03 0.00 12 6 0.00 0.00 0.00 0.00 -0.03 0.04 0.00 0.01 -0.01 13 6 0.00 0.00 0.01 0.00 0.03 0.04 0.00 -0.01 -0.01 14 6 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 17 1 0.00 -0.13 0.00 0.00 -0.21 0.00 0.00 -0.30 -0.01 18 1 -0.05 -0.02 0.03 0.38 0.16 -0.24 -0.09 -0.04 0.06 19 1 0.06 -0.02 -0.04 0.39 -0.16 -0.24 -0.09 0.04 0.06 20 1 0.00 -0.12 0.00 0.00 0.21 0.00 0.00 0.29 -0.01 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 22 1 -0.06 -0.02 -0.03 -0.39 -0.16 -0.18 0.07 0.03 0.04 23 1 0.05 -0.02 0.03 -0.40 0.16 -0.19 0.07 -0.03 0.04 58 59 60 A A A Frequencies -- 3096.1064 3099.6262 3100.6836 Red. masses -- 1.0860 1.1066 1.0877 Frc consts -- 6.1334 6.2642 6.1616 IR Inten -- 81.3267 0.1000 6.0338 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.02 2 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.01 -0.03 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 0.01 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.06 0.14 0.00 0.00 0.00 0.00 0.12 0.29 9 1 0.00 0.05 -0.12 0.00 0.00 0.00 0.00 -0.12 0.30 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 12 6 0.00 0.00 0.01 -0.07 0.00 0.00 0.00 -0.01 0.01 13 6 0.00 0.00 -0.01 0.07 0.00 0.00 0.00 0.01 0.01 14 6 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.05 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.04 -0.03 -0.02 0.00 0.00 0.00 -0.03 -0.02 -0.01 17 1 0.02 0.69 0.01 0.00 0.02 0.00 0.01 0.58 0.01 18 1 0.05 0.02 -0.03 0.37 0.17 -0.25 0.09 0.04 -0.06 19 1 -0.05 0.02 0.03 -0.37 0.17 0.25 0.09 -0.04 -0.06 20 1 -0.02 0.67 -0.01 0.00 0.02 0.00 0.02 -0.62 0.01 21 1 0.04 -0.03 0.02 0.00 0.00 0.00 -0.03 0.03 -0.02 22 1 0.07 0.03 0.03 -0.43 -0.19 -0.22 -0.11 -0.04 -0.05 23 1 -0.08 0.03 -0.04 0.43 -0.18 0.22 -0.10 0.04 -0.05 61 62 63 A A A Frequencies -- 3119.0315 3183.1515 3205.4358 Red. masses -- 1.1058 1.0857 1.1017 Frc consts -- 6.3380 6.4812 6.6692 IR Inten -- 41.3567 8.3914 31.6116 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 -0.01 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 9 1 0.00 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 10 6 0.00 0.00 0.00 -0.04 -0.03 -0.02 -0.05 -0.04 -0.02 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.04 -0.03 0.02 -0.05 0.04 -0.02 16 1 0.00 0.00 0.00 0.52 0.39 0.26 0.52 0.40 0.26 17 1 0.00 0.00 0.00 0.00 0.05 0.00 0.00 0.04 0.00 18 1 -0.38 -0.17 0.26 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.38 0.17 0.25 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.05 0.00 0.00 -0.04 0.00 21 1 0.00 0.00 0.00 -0.52 0.39 -0.26 0.52 -0.39 0.26 22 1 -0.42 -0.18 -0.22 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.42 0.18 -0.22 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 8 and mass 15.99491 Atom 7 has atomic number 8 and mass 15.99491 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 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 897.279961528.181661667.68850 X 0.99994 0.00001 0.01112 Y -0.00001 1.00000 0.00006 Z -0.01112 -0.00006 0.99994 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09653 0.05668 0.05194 Rotational constants (GHZ): 2.01135 1.18097 1.08218 Zero-point vibrational energy 525846.5 (Joules/Mol) 125.68033 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 157.41 229.83 340.28 360.00 503.44 (Kelvin) 527.86 571.62 703.73 840.85 893.62 919.11 1031.66 1070.10 1141.64 1147.04 1198.11 1201.62 1252.13 1370.18 1385.22 1387.20 1420.62 1438.04 1474.90 1481.67 1513.72 1534.56 1571.71 1607.78 1637.22 1661.75 1682.36 1713.60 1738.40 1753.94 1825.32 1854.78 1875.16 1907.96 1925.22 1939.71 1975.12 1984.97 2006.35 2010.31 2029.50 2097.26 2191.54 2217.10 2287.85 2429.42 4293.80 4411.96 4417.17 4422.92 4425.92 4442.41 4454.60 4459.67 4461.19 4487.58 4579.84 4611.90 Zero-point correction= 0.200284 (Hartree/Particle) Thermal correction to Energy= 0.208330 Thermal correction to Enthalpy= 0.209274 Thermal correction to Gibbs Free Energy= 0.167563 Sum of electronic and zero-point Energies= -500.384596 Sum of electronic and thermal Energies= -500.376551 Sum of electronic and thermal Enthalpies= -500.375606 Sum of electronic and thermal Free Energies= -500.417317 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 130.729 33.760 87.787 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.215 Vibrational 128.951 27.799 17.603 Vibration 1 0.606 1.942 3.279 Vibration 2 0.622 1.892 2.553 Vibration 3 0.655 1.785 1.829 Vibration 4 0.663 1.762 1.729 Vibration 5 0.727 1.575 1.167 Vibration 6 0.740 1.540 1.093 Vibration 7 0.764 1.476 0.973 Vibration 8 0.845 1.274 0.686 Vibration 9 0.941 1.065 0.477 Q Log10(Q) Ln(Q) Total Bot 0.843940D-77 -77.073688 -177.468726 Total V=0 0.112337D+16 15.050523 34.655109 Vib (Bot) 0.211484D-90 -90.674723 -208.786266 Vib (Bot) 1 0.187226D+01 0.272365 0.627144 Vib (Bot) 2 0.126569D+01 0.102328 0.235619 Vib (Bot) 3 0.830387D+00 -0.080719 -0.185863 Vib (Bot) 4 0.779950D+00 -0.107933 -0.248525 Vib (Bot) 5 0.527315D+00 -0.277929 -0.639956 Vib (Bot) 6 0.497288D+00 -0.303392 -0.698585 Vib (Bot) 7 0.449511D+00 -0.347260 -0.799595 Vib (Bot) 8 0.339252D+00 -0.469477 -1.081011 Vib (Bot) 9 0.259585D+00 -0.585721 -1.348672 Vib (V=0) 0.281506D+02 1.449488 3.337569 Vib (V=0) 1 0.243787D+01 0.387011 0.891125 Vib (V=0) 2 0.186087D+01 0.269717 0.621046 Vib (V=0) 3 0.146930D+01 0.167111 0.384786 Vib (V=0) 4 0.142646D+01 0.154259 0.355194 Vib (V=0) 5 0.122668D+01 0.088731 0.204310 Vib (V=0) 6 0.120519D+01 0.081056 0.186639 Vib (V=0) 7 0.117235D+01 0.069059 0.159014 Vib (V=0) 8 0.110423D+01 0.043059 0.099147 Vib (V=0) 9 0.106337D+01 0.026684 0.061442 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.541322D+06 5.733455 13.201769 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001251 -0.000008122 -0.000006132 2 6 -0.000008017 0.000004866 0.000013928 3 6 -0.000004614 -0.000000810 0.000012452 4 1 0.000001736 -0.000004681 0.000003495 5 1 0.000008205 0.000001580 -0.000010801 6 8 -0.000004577 0.000004415 0.000006721 7 8 -0.000013921 0.000005104 -0.000024524 8 1 -0.000000211 -0.000008476 -0.000003970 9 1 0.000011993 -0.000003870 -0.000016861 10 6 -0.000009243 -0.000006341 -0.000012341 11 6 0.000008622 0.000003431 0.000003990 12 6 0.000009475 0.000025868 0.000001153 13 6 0.000018892 -0.000033543 0.000012879 14 6 -0.000014108 0.000027699 0.000023609 15 6 -0.000000218 0.000006822 0.000012982 16 1 0.000005838 -0.000001919 0.000003617 17 1 -0.000005346 -0.000002981 0.000002774 18 1 -0.000004496 -0.000004588 -0.000002971 19 1 -0.000004582 0.000005470 -0.000007233 20 1 0.000003185 -0.000013133 0.000000850 21 1 -0.000004184 0.000001382 -0.000015462 22 1 0.000002694 0.000002626 -0.000000090 23 1 0.000001625 -0.000000798 0.000001937 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033543 RMS 0.000010401 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000018278 RMS 0.000004432 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 --- 0.00299 0.00346 0.00367 0.00831 0.01160 Eigenvalues --- 0.01543 0.01561 0.01961 0.02425 0.02768 Eigenvalues --- 0.03306 0.03475 0.03616 0.03763 0.03945 Eigenvalues --- 0.04208 0.04470 0.04547 0.04982 0.06110 Eigenvalues --- 0.06310 0.06523 0.06915 0.07405 0.07812 Eigenvalues --- 0.08040 0.08547 0.08619 0.09534 0.10045 Eigenvalues --- 0.10400 0.10876 0.11022 0.11416 0.11516 Eigenvalues --- 0.12877 0.14162 0.16683 0.17744 0.19136 Eigenvalues --- 0.21954 0.23025 0.23330 0.23873 0.25896 Eigenvalues --- 0.26863 0.27943 0.28221 0.29561 0.29614 Eigenvalues --- 0.30007 0.31911 0.32099 0.33355 0.33667 Eigenvalues --- 0.33920 0.34165 0.34404 0.34823 0.35941 Eigenvalues --- 0.36040 0.39206 0.52706 Angle between quadratic step and forces= 62.44 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00043493 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93821 -0.00001 0.00000 0.00002 0.00001 2.93822 R2 2.69848 0.00001 0.00000 0.00006 0.00006 2.69854 R3 2.06795 0.00000 0.00000 0.00000 0.00000 2.06795 R4 2.93141 0.00001 0.00000 0.00005 0.00005 2.93146 R5 2.69856 0.00000 0.00000 -0.00003 -0.00003 2.69854 R6 2.06792 0.00001 0.00000 0.00003 0.00003 2.06795 R7 2.93142 0.00001 0.00000 0.00003 0.00003 2.93145 R8 2.07267 0.00000 0.00000 -0.00004 -0.00004 2.07263 R9 2.08349 -0.00001 0.00000 -0.00004 -0.00004 2.08345 R10 2.66933 0.00000 0.00000 0.00003 0.00003 2.66936 R11 2.66938 0.00000 0.00000 -0.00002 -0.00002 2.66936 R12 4.11176 0.00000 0.00000 0.00010 0.00010 4.11187 R13 4.11210 0.00001 0.00000 -0.00024 -0.00024 4.11186 R14 4.68594 0.00000 0.00000 0.00003 0.00003 4.68596 R15 2.86199 0.00000 0.00000 0.00001 0.00001 2.86200 R16 2.53140 -0.00001 0.00000 -0.00001 -0.00001 2.53139 R17 2.05392 0.00000 0.00000 0.00001 0.00001 2.05393 R18 2.93689 0.00000 0.00000 -0.00002 -0.00002 2.93687 R19 2.06747 0.00000 0.00000 -0.00001 -0.00001 2.06746 R20 2.93743 0.00002 0.00000 0.00009 0.00009 2.93752 R21 2.06840 -0.00001 0.00000 -0.00002 -0.00002 2.06838 R22 2.06893 0.00000 0.00000 0.00000 0.00000 2.06892 R23 2.93693 0.00000 0.00000 -0.00006 -0.00006 2.93687 R24 2.06841 -0.00001 0.00000 -0.00003 -0.00003 2.06838 R25 2.06892 0.00000 0.00000 0.00000 0.00000 2.06893 R26 2.86196 0.00000 0.00000 0.00003 0.00003 2.86200 R27 2.06742 0.00001 0.00000 0.00004 0.00004 2.06746 R28 2.05392 0.00000 0.00000 0.00001 0.00001 2.05393 A1 1.83115 0.00000 0.00000 -0.00002 -0.00002 1.83113 A2 1.95309 0.00000 0.00000 -0.00006 -0.00006 1.95303 A3 1.91140 0.00000 0.00000 0.00002 0.00002 1.91142 A4 1.86931 0.00000 0.00000 0.00001 0.00001 1.86932 A5 1.98825 0.00000 0.00000 0.00000 0.00000 1.98826 A6 1.83118 0.00000 0.00000 -0.00005 -0.00005 1.83113 A7 1.95304 0.00000 0.00000 -0.00002 -0.00002 1.95302 A8 1.91146 0.00000 0.00000 -0.00004 -0.00004 1.91142 A9 1.86938 0.00000 0.00000 -0.00006 -0.00006 1.86932 A10 1.98786 0.00001 0.00000 0.00039 0.00039 1.98825 A11 1.90952 0.00000 0.00000 0.00006 0.00006 1.90958 A12 1.90334 0.00000 0.00000 0.00007 0.00007 1.90341 A13 1.90350 0.00000 0.00000 -0.00009 -0.00009 1.90341 A14 1.92842 0.00000 0.00000 -0.00005 -0.00005 1.92838 A15 1.92827 0.00000 0.00000 0.00011 0.00011 1.92838 A16 1.89038 0.00000 0.00000 -0.00011 -0.00011 1.89027 A17 1.90416 0.00000 0.00000 -0.00015 -0.00015 1.90401 A18 1.90422 0.00000 0.00000 -0.00021 -0.00021 1.90401 A19 1.07409 0.00000 0.00000 0.00002 0.00002 1.07410 A20 1.99683 0.00000 0.00000 -0.00001 -0.00001 1.99683 A21 2.12397 0.00000 0.00000 0.00004 0.00004 2.12401 A22 2.16228 0.00000 0.00000 -0.00003 -0.00003 2.16225 A23 1.85616 -0.00001 0.00000 -0.00005 -0.00005 1.85611 A24 1.89989 0.00001 0.00000 0.00005 0.00005 1.89995 A25 1.91864 0.00000 0.00000 -0.00002 -0.00002 1.91862 A26 1.64174 -0.00001 0.00000 0.00008 0.00008 1.64182 A27 2.39288 0.00001 0.00000 0.00002 0.00002 2.39290 A28 1.61657 0.00000 0.00000 -0.00009 -0.00009 1.61648 A29 1.88606 0.00000 0.00000 0.00000 0.00000 1.88607 A30 1.96764 0.00000 0.00000 0.00006 0.00006 1.96770 A31 1.93277 0.00000 0.00000 -0.00004 -0.00004 1.93273 A32 1.91090 0.00000 0.00000 -0.00001 -0.00001 1.91090 A33 1.90206 0.00000 0.00000 0.00001 0.00001 1.90208 A34 1.90247 0.00000 0.00000 0.00003 0.00003 1.90250 A35 1.93633 0.00000 0.00000 -0.00004 -0.00004 1.93629 A36 1.94457 0.00000 0.00000 -0.00001 -0.00001 1.94456 A37 1.86644 0.00000 0.00000 0.00002 0.00002 1.86646 A38 1.91091 -0.00001 0.00000 -0.00002 -0.00002 1.91089 A39 1.93633 0.00000 0.00000 -0.00003 -0.00003 1.93630 A40 1.94456 0.00000 0.00000 0.00000 0.00000 1.94456 A41 1.90211 0.00000 0.00000 -0.00003 -0.00003 1.90208 A42 1.90241 0.00000 0.00000 0.00009 0.00009 1.90251 A43 1.86648 0.00000 0.00000 -0.00001 -0.00001 1.86646 A44 1.89959 0.00001 0.00000 0.00036 0.00036 1.89995 A45 1.85638 -0.00001 0.00000 -0.00027 -0.00027 1.85611 A46 1.91862 0.00000 0.00000 -0.00001 -0.00001 1.91862 A47 2.39243 0.00001 0.00000 0.00047 0.00047 2.39290 A48 1.64240 -0.00001 0.00000 -0.00058 -0.00058 1.64182 A49 1.88609 0.00000 0.00000 -0.00002 -0.00002 1.88607 A50 1.93274 0.00000 0.00000 -0.00001 -0.00001 1.93273 A51 1.96775 0.00000 0.00000 -0.00005 -0.00005 1.96770 A52 1.99682 0.00000 0.00000 0.00000 0.00000 1.99683 A53 2.16228 -0.00001 0.00000 -0.00003 -0.00003 2.16225 A54 2.12397 0.00000 0.00000 0.00004 0.00004 2.12401 D1 -0.00099 0.00000 0.00000 0.00098 0.00098 0.00000 D2 2.02010 0.00000 0.00000 0.00087 0.00087 2.02097 D3 -2.14129 0.00000 0.00000 0.00057 0.00057 -2.14072 D4 -2.02199 0.00000 0.00000 0.00102 0.00102 -2.02098 D5 -0.00091 0.00000 0.00000 0.00091 0.00091 0.00000 D6 2.12089 0.00000 0.00000 0.00060 0.00060 2.12149 D7 2.13973 0.00001 0.00000 0.00099 0.00099 2.14072 D8 -2.12237 0.00001 0.00000 0.00088 0.00088 -2.12150 D9 -0.00057 0.00000 0.00000 0.00057 0.00057 0.00000 D10 0.20099 0.00000 0.00000 0.00002 0.00002 0.20101 D11 2.27918 0.00000 0.00000 -0.00006 -0.00006 2.27912 D12 -1.88918 0.00000 0.00000 0.00000 0.00000 -1.88918 D13 0.97565 0.00000 0.00000 -0.00030 -0.00030 0.97535 D14 -1.05259 0.00000 0.00000 -0.00031 -0.00031 -1.05289 D15 3.11076 0.00000 0.00000 -0.00028 -0.00028 3.11048 D16 3.01990 0.00000 0.00000 -0.00031 -0.00031 3.01959 D17 0.99166 0.00000 0.00000 -0.00032 -0.00032 0.99135 D18 -1.12818 0.00000 0.00000 -0.00029 -0.00029 -1.12846 D19 -0.19936 -0.00001 0.00000 -0.00164 -0.00164 -0.20100 D20 -2.27754 -0.00001 0.00000 -0.00157 -0.00157 -2.27911 D21 1.89069 0.00000 0.00000 -0.00150 -0.00150 1.88918 D22 2.52004 0.00000 0.00000 -0.00006 -0.00006 2.51997 D23 -1.76544 0.00000 0.00000 -0.00016 -0.00016 -1.76561 D24 1.05341 0.00000 0.00000 -0.00051 -0.00051 1.05290 D25 -0.97482 0.00000 0.00000 -0.00052 -0.00052 -0.97534 D26 -3.11018 0.00000 0.00000 -0.00030 -0.00030 -3.11048 D27 -0.99067 0.00000 0.00000 -0.00067 -0.00067 -0.99134 D28 -3.01890 -0.00001 0.00000 -0.00068 -0.00068 -3.01958 D29 1.12892 0.00000 0.00000 -0.00045 -0.00045 1.12847 D30 -2.40411 0.00000 0.00000 -0.00093 -0.00093 -2.40504 D31 1.77964 0.00000 0.00000 -0.00102 -0.00102 1.77862 D32 -0.33465 0.00000 0.00000 -0.00106 -0.00106 -0.33571 D33 2.40333 0.00001 0.00000 0.00172 0.00171 2.40504 D34 -1.78042 0.00001 0.00000 0.00180 0.00180 -1.77862 D35 0.33397 0.00000 0.00000 0.00174 0.00174 0.33571 D36 2.25876 0.00000 0.00000 -0.00042 -0.00042 2.25835 D37 -1.02920 0.00000 0.00000 -0.00008 -0.00008 -1.02928 D38 -1.48259 0.00000 0.00000 -0.00012 -0.00012 -1.48271 D39 1.00831 0.00000 0.00000 -0.00005 -0.00005 1.00827 D40 -3.13299 0.00000 0.00000 -0.00006 -0.00006 -3.13305 D41 2.12724 0.00000 0.00000 0.00000 0.00000 2.12724 D42 1.67386 0.00000 0.00000 -0.00004 -0.00004 1.67382 D43 -2.11843 0.00000 0.00000 0.00003 0.00003 -2.11840 D44 0.02345 0.00000 0.00000 0.00002 0.00002 0.02348 D45 -0.00009 0.00000 0.00000 0.00009 0.00009 0.00000 D46 -3.12589 0.00000 0.00000 -0.00040 -0.00040 -3.12629 D47 3.12628 0.00000 0.00000 0.00001 0.00001 3.12629 D48 0.00048 -0.00001 0.00000 -0.00048 -0.00048 0.00000 D49 1.05262 0.00000 0.00000 -0.00005 -0.00005 1.05257 D50 -3.10978 0.00000 0.00000 -0.00009 -0.00009 -3.10987 D51 -1.07857 0.00000 0.00000 -0.00005 -0.00005 -1.07861 D52 1.09305 0.00000 0.00000 0.00014 0.00014 1.09319 D53 -3.06935 0.00000 0.00000 0.00009 0.00009 -3.06926 D54 -1.03814 0.00000 0.00000 0.00014 0.00014 -1.03800 D55 -0.95634 0.00000 0.00000 -0.00001 -0.00001 -0.95635 D56 1.16445 0.00000 0.00000 -0.00006 -0.00006 1.16439 D57 -3.08753 0.00000 0.00000 -0.00001 -0.00001 -3.08754 D58 -3.11937 0.00000 0.00000 -0.00006 -0.00006 -3.11944 D59 -0.99859 0.00000 0.00000 -0.00011 -0.00011 -0.99870 D60 1.03263 0.00000 0.00000 -0.00006 -0.00006 1.03256 D61 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 D62 2.10004 0.00000 0.00000 -0.00007 -0.00007 2.09998 D63 -2.10570 0.00000 0.00000 -0.00010 -0.00010 -2.10580 D64 -2.10001 0.00000 0.00000 0.00002 0.00002 -2.09999 D65 0.00004 0.00000 0.00000 -0.00005 -0.00005 -0.00001 D66 2.07748 0.00000 0.00000 -0.00009 -0.00009 2.07740 D67 2.10576 0.00000 0.00000 0.00003 0.00003 2.10579 D68 -2.07737 0.00000 0.00000 -0.00004 -0.00004 -2.07741 D69 0.00007 0.00000 0.00000 -0.00008 -0.00008 -0.00001 D70 -1.05273 0.00000 0.00000 0.00016 0.00016 -1.05256 D71 -1.09381 0.00000 0.00000 0.00062 0.00062 -1.09319 D72 0.95634 0.00000 0.00000 0.00002 0.00002 0.95636 D73 3.11950 0.00000 0.00000 -0.00006 -0.00006 3.11944 D74 3.10965 0.00000 0.00000 0.00023 0.00023 3.10988 D75 3.06857 0.00000 0.00000 0.00069 0.00069 3.06926 D76 -1.16446 0.00000 0.00000 0.00009 0.00009 -1.16437 D77 0.99869 0.00000 0.00000 0.00001 0.00001 0.99871 D78 1.07840 0.00000 0.00000 0.00021 0.00021 1.07862 D79 1.03732 0.00000 0.00000 0.00067 0.00067 1.03800 D80 3.08747 0.00000 0.00000 0.00007 0.00007 3.08755 D81 -1.03255 0.00000 0.00000 -0.00001 -0.00001 -1.03256 D82 1.02910 0.00001 0.00000 0.00017 0.00017 1.02928 D83 -2.12789 0.00001 0.00000 0.00065 0.00065 -2.12724 D84 1.48262 0.00001 0.00000 0.00008 0.00008 1.48270 D85 -1.67437 0.00001 0.00000 0.00055 0.00055 -1.67382 D86 -1.00817 -0.00001 0.00000 -0.00010 -0.00010 -1.00827 D87 2.11802 0.00000 0.00000 0.00038 0.00038 2.11839 D88 3.13308 0.00000 0.00000 -0.00004 -0.00004 3.13304 D89 -0.02391 0.00000 0.00000 0.00043 0.00043 -0.02348 Item Value Threshold Converged? 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Job cpu time: 0 days 0 hours 19 minutes 55.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 08 16:11:22 2016.