Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4032. 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 15-Feb-2017 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\WLT_exercise 2 _exo product_opt.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------------ WLT_exercise 2_exo product_opt ------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -3.53746 -0.31193 0.31297 C -3.48936 1.22731 0.31297 C -2.24449 1.36253 0.10532 C -2.16021 -0.23522 0.09603 C -1.21551 -0.22602 -1.17508 C -1.32184 1.34476 -1.18173 C -1.2449 1.31871 1.75403 C -1.23453 -0.27943 1.80862 O 0.08799 -0.84295 -1.02411 O 0.03977 1.86138 -1.04986 C 0.62161 0.57276 -0.37003 H -0.25125 -0.69662 1.74524 H -1.83338 -0.67766 2.60089 H -0.26224 1.7276 1.64407 H -1.78762 1.74931 2.56946 H -4.27634 -1.07759 0.42578 H -4.26275 1.95465 0.44621 H -2.33398 2.4279 0.06201 H -2.21767 0.83239 0.05362 H -1.72843 -0.63568 -2.02006 H -1.82479 1.70845 -2.05332 H 0.35655 0.58785 0.66651 H 1.68836 0.60098 -0.44844 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.54 estimate D2E/DX2 ! ! R2 R(1,4) 1.3963 estimate D2E/DX2 ! ! R3 R(1,16) 1.07 estimate D2E/DX2 ! ! R4 R(2,3) 1.2693 estimate D2E/DX2 ! ! R5 R(2,17) 1.07 estimate D2E/DX2 ! ! R6 R(3,6) 1.5837 estimate D2E/DX2 ! ! R7 R(3,7) 1.9286 estimate D2E/DX2 ! ! R8 R(3,18) 1.07 estimate D2E/DX2 ! ! R9 R(4,5) 1.5838 estimate D2E/DX2 ! ! R10 R(4,8) 1.9473 estimate D2E/DX2 ! ! R11 R(4,19) 1.07 estimate D2E/DX2 ! ! R12 R(5,6) 1.5744 estimate D2E/DX2 ! ! R13 R(5,9) 1.45 estimate D2E/DX2 ! ! R14 R(5,20) 1.07 estimate D2E/DX2 ! ! R15 R(6,10) 1.4623 estimate D2E/DX2 ! ! R16 R(6,21) 1.07 estimate D2E/DX2 ! ! R17 R(7,8) 1.5991 estimate D2E/DX2 ! ! R18 R(7,14) 1.07 estimate D2E/DX2 ! ! R19 R(7,15) 1.07 estimate D2E/DX2 ! ! R20 R(8,12) 1.07 estimate D2E/DX2 ! ! R21 R(8,13) 1.07 estimate D2E/DX2 ! ! R22 R(9,11) 1.6483 estimate D2E/DX2 ! ! R23 R(10,11) 1.5688 estimate D2E/DX2 ! ! R24 R(11,22) 1.07 estimate D2E/DX2 ! ! R25 R(11,23) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,4) 85.0827 estimate D2E/DX2 ! ! A2 A(2,1,16) 137.4587 estimate D2E/DX2 ! ! A3 A(4,1,16) 137.4587 estimate D2E/DX2 ! ! A4 A(1,2,3) 97.8806 estimate D2E/DX2 ! ! A5 A(1,2,17) 131.0597 estimate D2E/DX2 ! ! A6 A(3,2,17) 131.0597 estimate D2E/DX2 ! ! A7 A(2,3,6) 134.6791 estimate D2E/DX2 ! ! A8 A(2,3,7) 111.4731 estimate D2E/DX2 ! ! A9 A(2,3,18) 91.7574 estimate D2E/DX2 ! ! A10 A(6,3,7) 113.1128 estimate D2E/DX2 ! ! A11 A(6,3,18) 91.5468 estimate D2E/DX2 ! ! A12 A(7,3,18) 95.7723 estimate D2E/DX2 ! ! A13 A(1,4,5) 135.5082 estimate D2E/DX2 ! ! A14 A(1,4,8) 109.3289 estimate D2E/DX2 ! ! A15 A(1,4,19) 90.4586 estimate D2E/DX2 ! ! A16 A(5,4,8) 114.9893 estimate D2E/DX2 ! ! A17 A(5,4,19) 89.6805 estimate D2E/DX2 ! ! A18 A(8,4,19) 94.763 estimate D2E/DX2 ! ! A19 A(4,5,6) 88.2179 estimate D2E/DX2 ! ! A20 A(4,5,9) 116.7558 estimate D2E/DX2 ! ! A21 A(4,5,20) 110.2212 estimate D2E/DX2 ! ! A22 A(6,5,9) 119.0552 estimate D2E/DX2 ! ! A23 A(6,5,20) 110.2594 estimate D2E/DX2 ! ! A24 A(9,5,20) 110.5031 estimate D2E/DX2 ! ! A25 A(3,6,5) 92.7002 estimate D2E/DX2 ! ! A26 A(3,6,10) 117.7251 estimate D2E/DX2 ! ! A27 A(3,6,21) 112.6025 estimate D2E/DX2 ! ! A28 A(5,6,10) 106.8106 estimate D2E/DX2 ! ! A29 A(5,6,21) 111.9813 estimate D2E/DX2 ! ! A30 A(10,6,21) 113.0207 estimate D2E/DX2 ! ! A31 A(3,7,8) 93.1675 estimate D2E/DX2 ! ! A32 A(3,7,14) 112.3004 estimate D2E/DX2 ! ! A33 A(3,7,15) 112.3004 estimate D2E/DX2 ! ! A34 A(8,7,14) 112.3004 estimate D2E/DX2 ! ! A35 A(8,7,15) 112.3004 estimate D2E/DX2 ! ! A36 A(14,7,15) 112.9759 estimate D2E/DX2 ! ! A37 A(4,8,7) 86.8014 estimate D2E/DX2 ! ! A38 A(4,8,12) 113.1788 estimate D2E/DX2 ! ! A39 A(4,8,13) 113.1788 estimate D2E/DX2 ! ! A40 A(7,8,12) 113.1787 estimate D2E/DX2 ! ! A41 A(7,8,13) 113.1788 estimate D2E/DX2 ! ! A42 A(12,8,13) 114.3974 estimate D2E/DX2 ! ! A43 A(5,9,11) 88.1039 estimate D2E/DX2 ! ! A44 A(6,10,11) 95.4072 estimate D2E/DX2 ! ! A45 A(9,11,10) 114.4226 estimate D2E/DX2 ! ! A46 A(9,11,22) 108.4412 estimate D2E/DX2 ! ! A47 A(9,11,23) 108.4412 estimate D2E/DX2 ! ! A48 A(10,11,22) 108.4412 estimate D2E/DX2 ! ! A49 A(10,11,23) 108.4412 estimate D2E/DX2 ! ! A50 A(22,11,23) 108.5167 estimate D2E/DX2 ! ! D1 D(4,1,2,3) 0.535 estimate D2E/DX2 ! ! D2 D(4,1,2,17) -179.465 estimate D2E/DX2 ! ! D3 D(16,1,2,3) -179.465 estimate D2E/DX2 ! ! D4 D(16,1,2,17) 0.535 estimate D2E/DX2 ! ! D5 D(2,1,4,5) -93.0133 estimate D2E/DX2 ! ! D6 D(2,1,4,8) 92.2075 estimate D2E/DX2 ! ! D7 D(2,1,4,19) -3.0024 estimate D2E/DX2 ! ! D8 D(16,1,4,5) 86.9867 estimate D2E/DX2 ! ! D9 D(16,1,4,8) -87.7925 estimate D2E/DX2 ! ! D10 D(16,1,4,19) 176.9976 estimate D2E/DX2 ! ! D11 D(1,2,3,6) 82.7062 estimate D2E/DX2 ! ! D12 D(1,2,3,7) -86.4728 estimate D2E/DX2 ! ! D13 D(1,2,3,18) 176.6237 estimate D2E/DX2 ! ! D14 D(17,2,3,6) -97.2938 estimate D2E/DX2 ! ! D15 D(17,2,3,7) 93.5272 estimate D2E/DX2 ! ! D16 D(17,2,3,18) -3.3763 estimate D2E/DX2 ! ! D17 D(2,3,6,5) -84.0314 estimate D2E/DX2 ! ! D18 D(2,3,6,10) 165.3668 estimate D2E/DX2 ! ! D19 D(2,3,6,21) 31.1527 estimate D2E/DX2 ! ! D20 D(7,3,6,5) 85.0183 estimate D2E/DX2 ! ! D21 D(7,3,6,10) -25.5835 estimate D2E/DX2 ! ! D22 D(7,3,6,21) -159.7975 estimate D2E/DX2 ! ! D23 D(18,3,6,5) -178.0366 estimate D2E/DX2 ! ! D24 D(18,3,6,10) 71.3616 estimate D2E/DX2 ! ! D25 D(18,3,6,21) -62.8525 estimate D2E/DX2 ! ! D26 D(2,3,7,8) 82.2117 estimate D2E/DX2 ! ! D27 D(2,3,7,14) -162.1007 estimate D2E/DX2 ! ! D28 D(2,3,7,15) -33.4758 estimate D2E/DX2 ! ! D29 D(6,3,7,8) -89.4426 estimate D2E/DX2 ! ! D30 D(6,3,7,14) 26.2449 estimate D2E/DX2 ! ! D31 D(6,3,7,15) 154.8698 estimate D2E/DX2 ! ! D32 D(18,3,7,8) 176.3916 estimate D2E/DX2 ! ! D33 D(18,3,7,14) -67.9208 estimate D2E/DX2 ! ! D34 D(18,3,7,15) 60.7041 estimate D2E/DX2 ! ! D35 D(1,4,5,6) 90.9025 estimate D2E/DX2 ! ! D36 D(1,4,5,9) -147.1961 estimate D2E/DX2 ! ! D37 D(1,4,5,20) -20.0586 estimate D2E/DX2 ! ! D38 D(8,4,5,6) -94.5335 estimate D2E/DX2 ! ! D39 D(8,4,5,9) 27.368 estimate D2E/DX2 ! ! D40 D(8,4,5,20) 154.5054 estimate D2E/DX2 ! ! D41 D(19,4,5,6) 0.5733 estimate D2E/DX2 ! ! D42 D(19,4,5,9) 122.4748 estimate D2E/DX2 ! ! D43 D(19,4,5,20) -110.3877 estimate D2E/DX2 ! ! D44 D(1,4,8,7) -94.3998 estimate D2E/DX2 ! ! D45 D(1,4,8,12) 151.7152 estimate D2E/DX2 ! ! D46 D(1,4,8,13) 19.4852 estimate D2E/DX2 ! ! D47 D(5,4,8,7) 89.6346 estimate D2E/DX2 ! ! D48 D(5,4,8,12) -24.2504 estimate D2E/DX2 ! ! D49 D(5,4,8,13) -156.4804 estimate D2E/DX2 ! ! D50 D(19,4,8,7) -2.2371 estimate D2E/DX2 ! ! D51 D(19,4,8,12) -116.1221 estimate D2E/DX2 ! ! D52 D(19,4,8,13) 111.6479 estimate D2E/DX2 ! ! D53 D(4,5,6,3) 1.0393 estimate D2E/DX2 ! ! D54 D(4,5,6,10) 121.0915 estimate D2E/DX2 ! ! D55 D(4,5,6,21) -114.68 estimate D2E/DX2 ! ! D56 D(9,5,6,3) -118.826 estimate D2E/DX2 ! ! D57 D(9,5,6,10) 1.2261 estimate D2E/DX2 ! ! D58 D(9,5,6,21) 125.4547 estimate D2E/DX2 ! ! D59 D(20,5,6,3) 111.9635 estimate D2E/DX2 ! ! D60 D(20,5,6,10) -127.9843 estimate D2E/DX2 ! ! D61 D(20,5,6,21) -3.7557 estimate D2E/DX2 ! ! D62 D(4,5,9,11) -83.2115 estimate D2E/DX2 ! ! D63 D(6,5,9,11) 20.6903 estimate D2E/DX2 ! ! D64 D(20,5,9,11) 149.7896 estimate D2E/DX2 ! ! D65 D(3,6,10,11) 78.8296 estimate D2E/DX2 ! ! D66 D(5,6,10,11) -23.5497 estimate D2E/DX2 ! ! D67 D(21,6,10,11) -147.1377 estimate D2E/DX2 ! ! D68 D(3,7,8,4) 2.8397 estimate D2E/DX2 ! ! D69 D(3,7,8,12) 116.7247 estimate D2E/DX2 ! ! D70 D(3,7,8,13) -111.0453 estimate D2E/DX2 ! ! D71 D(14,7,8,4) -112.8479 estimate D2E/DX2 ! ! D72 D(14,7,8,12) 1.0371 estimate D2E/DX2 ! ! D73 D(14,7,8,13) 133.2671 estimate D2E/DX2 ! ! D74 D(15,7,8,4) 118.5272 estimate D2E/DX2 ! ! D75 D(15,7,8,12) -127.5878 estimate D2E/DX2 ! ! D76 D(15,7,8,13) 4.6423 estimate D2E/DX2 ! ! D77 D(5,9,11,10) -38.2846 estimate D2E/DX2 ! ! D78 D(5,9,11,22) 82.8898 estimate D2E/DX2 ! ! D79 D(5,9,11,23) -159.459 estimate D2E/DX2 ! ! D80 D(6,10,11,9) 41.429 estimate D2E/DX2 ! ! D81 D(6,10,11,22) -79.7455 estimate D2E/DX2 ! ! D82 D(6,10,11,23) 162.6034 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.537463 -0.311935 0.312967 2 6 0 -3.489362 1.227314 0.312967 3 6 0 -2.244492 1.362528 0.105322 4 6 0 -2.160206 -0.235224 0.096030 5 6 0 -1.215507 -0.226015 -1.175082 6 6 0 -1.321844 1.344763 -1.181729 7 6 0 -1.244902 1.318709 1.754030 8 6 0 -1.234530 -0.279429 1.808624 9 8 0 0.087990 -0.842947 -1.024111 10 8 0 0.039766 1.861375 -1.049858 11 6 0 0.621607 0.572761 -0.370031 12 1 0 -0.251253 -0.696621 1.745244 13 1 0 -1.833384 -0.677658 2.600892 14 1 0 -0.262244 1.727601 1.644069 15 1 0 -1.787624 1.749314 2.569464 16 1 0 -4.276340 -1.077595 0.425778 17 1 0 -4.262749 1.954650 0.446212 18 1 0 -2.333976 2.427899 0.062008 19 1 0 -2.217667 0.832390 0.053624 20 1 0 -1.728428 -0.635676 -2.020062 21 1 0 -1.824794 1.708451 -2.053321 22 1 0 0.356551 0.587846 0.666511 23 1 0 1.688357 0.600979 -0.448442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 C 2.125727 1.269291 0.000000 4 C 1.396347 1.988148 1.600000 0.000000 5 C 2.759194 3.081699 2.285107 1.583751 0.000000 6 C 3.144476 2.635534 1.583697 2.198153 1.574387 7 C 3.160933 2.668823 1.928559 2.449786 3.311606 8 C 2.746188 3.097019 2.572408 1.947257 2.984245 9 O 3.900469 4.344099 3.402970 2.584265 1.450000 10 O 4.401947 3.835892 2.607897 3.247870 2.438973 11 C 4.306627 4.218411 3.010684 2.934031 2.158967 12 H 3.605354 4.029676 3.301884 2.564546 3.111199 13 H 2.876150 3.406726 3.249498 2.564546 3.852757 14 H 4.081494 3.526529 2.535809 3.138688 3.559907 15 H 3.521713 2.874052 2.535809 3.192974 4.272103 16 H 1.070000 2.438168 3.191441 2.301379 3.557617 17 H 2.383527 1.070000 2.130769 3.055955 4.082839 18 H 3.003007 1.685023 1.070000 2.669003 3.134426 19 H 1.765956 1.356625 0.533327 1.070000 1.906375 20 H 2.969922 3.466214 2.962498 2.196506 1.070000 21 H 3.551692 2.932848 2.226107 2.917205 2.210135 22 H 4.012224 3.914710 2.771370 2.708682 2.554447 23 H 5.359324 5.270750 4.043997 3.975817 3.105536 6 7 8 9 10 6 C 0.000000 7 C 2.936883 0.000000 8 C 3.404091 1.599104 0.000000 9 O 2.607402 3.763963 3.176634 0.000000 10 O 1.462280 3.131557 3.791807 2.704874 0.000000 11 C 2.243178 2.924368 2.986304 1.648271 1.568831 12 H 3.725666 2.246991 1.070000 2.793891 3.800083 13 H 4.319732 2.246991 1.070000 4.106050 4.825283 14 H 3.042113 1.070000 2.236200 3.721500 2.714102 15 H 3.801587 1.070000 2.236200 4.811603 4.056033 16 H 4.144989 4.086091 3.435395 4.604846 5.426215 17 H 3.416296 3.349957 4.002173 5.377483 4.556157 18 H 1.935065 2.297678 3.404273 4.212363 2.681762 19 H 1.609696 2.018455 2.298419 3.047018 2.715232 20 H 2.188664 4.277521 3.876814 2.081886 3.209839 21 H 1.070000 3.870930 4.383458 3.350768 2.122948 22 H 2.608817 2.069181 2.141992 2.231029 2.160590 23 H 3.186257 3.737650 3.796411 2.231029 2.160590 11 12 13 14 15 11 C 0.000000 12 H 2.616793 0.000000 13 H 4.051779 1.798786 0.000000 14 H 2.484240 2.426357 3.028079 0.000000 15 H 3.978605 3.003726 2.427607 1.784267 0.000000 16 H 5.229423 4.252935 3.295315 5.046416 4.333649 17 H 5.141284 4.980845 4.180132 4.182159 3.267508 18 H 3.516201 4.115051 4.042402 2.699150 2.654489 19 H 2.882424 3.011020 2.986050 2.674808 2.712036 20 H 3.115379 4.045156 4.622336 4.600068 5.172565 21 H 3.179330 4.763350 5.230229 4.014053 4.623115 22 H 1.070000 1.784081 3.184203 1.624060 3.093174 23 H 1.070000 3.202829 4.830736 3.074528 4.744351 16 17 18 19 20 16 H 0.000000 17 H 3.032344 0.000000 18 H 4.024126 2.022806 0.000000 19 H 2.832786 2.365576 1.599764 0.000000 20 H 3.559393 4.383501 3.753291 2.587420 0.000000 21 H 4.462966 3.500272 2.291613 2.315394 2.346343 22 H 4.929028 4.822304 3.315141 2.657448 3.614113 23 H 6.257753 6.168346 4.447174 3.944952 3.959005 21 22 23 21 H 0.000000 22 H 3.662172 0.000000 23 H 4.018005 1.736951 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.072897 -0.520910 0.981917 2 6 0 -2.035016 -0.779037 -0.535823 3 6 0 -0.831504 -0.432042 -0.741382 4 6 0 -0.746951 -0.112561 0.824115 5 6 0 0.670885 -0.808900 0.938653 6 6 0 0.573976 -1.147270 -0.595886 7 6 0 -0.686676 1.466487 -1.047897 8 6 0 -0.696952 1.809196 0.514018 9 8 0 1.766730 0.015280 1.410196 10 8 0 1.726598 -0.519842 -1.240913 11 6 0 1.941727 0.569184 -0.132322 12 1 0 0.209795 2.266687 0.850784 13 1 0 -1.588342 2.310026 0.829444 14 1 0 0.237925 1.732836 -1.515948 15 1 0 -1.541204 1.862087 -1.556014 16 1 0 -2.780273 -0.611548 1.779604 17 1 0 -2.787269 -1.138224 -1.206643 18 1 0 -0.895140 -0.703296 -1.774471 19 1 0 -0.782454 -0.369183 -0.214049 20 1 0 0.597511 -1.703720 1.520729 21 1 0 0.519028 -2.201433 -0.770875 22 1 0 1.235998 1.357656 -0.290933 23 1 0 2.928256 0.969732 -0.238249 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8415058 1.1307668 1.1156928 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 391.1779775092 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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. Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 SCF Done: E(RPM6) = 1.13068046045 A.U. after 53 cycles NFock= 52 Conv=0.36D-08 -V/T= 1.0301 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.49022 -1.11194 -1.03918 -0.97692 -0.95537 Alpha occ. eigenvalues -- -0.92773 -0.87444 -0.79327 -0.77859 -0.76152 Alpha occ. eigenvalues -- -0.66687 -0.65140 -0.62851 -0.60164 -0.59484 Alpha occ. eigenvalues -- -0.55798 -0.55155 -0.53573 -0.53261 -0.50468 Alpha occ. eigenvalues -- -0.49280 -0.46798 -0.46661 -0.45640 -0.43660 Alpha occ. eigenvalues -- -0.41094 -0.38596 -0.38338 -0.33336 -0.27871 Alpha virt. eigenvalues -- -0.02663 0.01558 0.03458 0.04806 0.05906 Alpha virt. eigenvalues -- 0.07241 0.09300 0.10525 0.11317 0.12034 Alpha virt. eigenvalues -- 0.13599 0.14295 0.14348 0.17980 0.18351 Alpha virt. eigenvalues -- 0.19023 0.19232 0.19963 0.20804 0.20903 Alpha virt. eigenvalues -- 0.20983 0.21364 0.22460 0.23078 0.24387 Alpha virt. eigenvalues -- 0.26033 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.163344 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.281186 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.118745 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.097785 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.954621 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.090072 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.360136 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.206154 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.396862 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 6.383838 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 3.827636 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.865690 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.864882 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.864861 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.863768 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.821772 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.824042 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.840007 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.737027 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.859011 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.860220 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.844299 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.874043 Mulliken charges: 1 1 C -0.163344 2 C -0.281186 3 C -0.118745 4 C -0.097785 5 C 0.045379 6 C -0.090072 7 C -0.360136 8 C -0.206154 9 O -0.396862 10 O -0.383838 11 C 0.172364 12 H 0.134310 13 H 0.135118 14 H 0.135139 15 H 0.136232 16 H 0.178228 17 H 0.175958 18 H 0.159993 19 H 0.262973 20 H 0.140989 21 H 0.139780 22 H 0.155701 23 H 0.125957 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.014884 2 C -0.105228 3 C 0.304221 4 C -0.097785 5 C 0.186369 6 C 0.049708 7 C -0.088765 8 C 0.063274 9 O -0.396862 10 O -0.383838 11 C 0.454022 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.1569 Y= 0.6534 Z= -0.1603 Tot= 2.2594 N-N= 3.911779775092D+02 E-N=-7.031881696677D+02 KE=-3.761098843316D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.059430152 0.052052135 0.000571492 2 6 -0.440362635 -0.103878507 0.068092519 3 6 0.084281736 2.637712014 0.242240256 4 6 0.110698876 -0.348450646 0.050279850 5 6 -0.013130223 -0.055720594 -0.002310517 6 6 0.091333649 0.000921032 -0.106238400 7 6 -0.004090292 -0.079258493 0.027181113 8 6 -0.028014734 0.075832138 -0.040639996 9 8 -0.015696496 0.126566515 0.031930472 10 8 -0.016300386 -0.090906782 0.026712837 11 6 0.023466549 -0.002772188 -0.042596357 12 1 -0.001422487 -0.008265464 -0.009238722 13 1 -0.007785467 -0.005846306 -0.007041394 14 1 -0.001648539 0.008910047 -0.007795051 15 1 -0.007369396 0.005604255 -0.005772407 16 1 0.004280015 0.009920940 0.001623063 17 1 -0.010609980 -0.005700926 0.003806420 18 1 0.036432934 0.085353987 0.012455854 19 1 0.247420130 -2.297085912 -0.203932688 20 1 -0.000307084 -0.014772511 -0.013982140 21 1 0.004207035 0.014672743 -0.012529071 22 1 -0.001477640 -0.003726157 0.003018240 23 1 0.005524587 -0.001161319 -0.015835373 ------------------------------------------------------------------- Cartesian Forces: Max 2.637712014 RMS 0.431247995 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 2.297168703 RMS 0.252781184 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 --- 0.00338 0.00868 0.00904 0.01261 0.02227 Eigenvalues --- 0.02427 0.02540 0.02730 0.03000 0.03161 Eigenvalues --- 0.03376 0.04077 0.04375 0.04506 0.04913 Eigenvalues --- 0.05187 0.05617 0.05802 0.05950 0.06076 Eigenvalues --- 0.06547 0.06727 0.06832 0.07132 0.07573 Eigenvalues --- 0.08189 0.08476 0.08999 0.09210 0.10127 Eigenvalues --- 0.11570 0.12326 0.12488 0.15405 0.16000 Eigenvalues --- 0.16000 0.16193 0.17519 0.20022 0.21229 Eigenvalues --- 0.21703 0.22511 0.24607 0.24805 0.24970 Eigenvalues --- 0.25085 0.26686 0.34936 0.36926 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.41027 0.69243 RFO step: Lambda=-3.03291846D+00 EMin= 3.37678143D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.354 Iteration 1 RMS(Cart)= 0.03098067 RMS(Int)= 0.00315187 Iteration 2 RMS(Cart)= 0.00306599 RMS(Int)= 0.00015239 Iteration 3 RMS(Cart)= 0.00000603 RMS(Int)= 0.00015219 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015219 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 1.05112 0.00000 0.11268 0.11246 3.02264 R2 2.63871 0.13389 0.00000 0.01271 0.01237 2.65109 R3 2.02201 -0.00988 0.00000 -0.00103 -0.00103 2.02098 R4 2.39861 0.43733 0.00000 0.04156 0.04188 2.44049 R5 2.02201 0.00427 0.00000 0.00044 0.00044 2.02245 R6 2.99275 0.21403 0.00000 0.02361 0.02385 3.01660 R7 3.64445 -0.01006 0.00000 -0.00113 -0.00110 3.64335 R8 2.02201 0.08143 0.00000 0.00846 0.00846 2.03047 R9 2.99285 -0.04503 0.00000 -0.00540 -0.00564 2.98722 R10 3.67978 -0.04773 0.00000 -0.00539 -0.00541 3.67438 R11 2.02201 -2.29717 0.00000 -0.23876 -0.23876 1.78324 R12 2.97516 0.88681 0.00000 0.09574 0.09585 3.07101 R13 2.74010 -0.08782 0.00000 -0.00901 -0.00898 2.73112 R14 2.02201 0.01684 0.00000 0.00175 0.00175 2.02376 R15 2.76331 -0.05538 0.00000 -0.00559 -0.00553 2.75777 R16 2.02201 0.01322 0.00000 0.00137 0.00137 2.02338 R17 3.02187 0.45660 0.00000 0.04891 0.04915 3.07102 R18 2.02201 0.00269 0.00000 0.00028 0.00028 2.02229 R19 2.02201 0.00159 0.00000 0.00017 0.00017 2.02217 R20 2.02201 0.00246 0.00000 0.00026 0.00026 2.02226 R21 2.02201 0.00132 0.00000 0.00014 0.00014 2.02214 R22 3.11478 0.04959 0.00000 0.00512 0.00503 3.11981 R23 2.96466 0.05345 0.00000 0.00545 0.00535 2.97001 R24 2.02201 0.00324 0.00000 0.00034 0.00034 2.02234 R25 2.02201 0.00664 0.00000 0.00069 0.00069 2.02270 A1 1.48497 0.27878 0.00000 0.03063 0.03035 1.51532 A2 2.39911 -0.14353 0.00000 -0.01578 -0.01563 2.38347 A3 2.39911 -0.13525 0.00000 -0.01486 -0.01472 2.38439 A4 1.70834 -0.06293 0.00000 -0.00488 -0.00445 1.70389 A5 2.28742 0.01962 0.00000 0.00113 0.00091 2.28833 A6 2.28742 0.04331 0.00000 0.00375 0.00354 2.29096 A7 2.35059 -0.14610 0.00000 -0.01603 -0.01623 2.33436 A8 1.94557 0.04877 0.00000 0.00551 0.00501 1.95058 A9 1.60147 0.14286 0.00000 0.01646 0.01657 1.61804 A10 1.97419 0.02686 0.00000 0.00243 0.00182 1.97601 A11 1.59779 0.13566 0.00000 0.01560 0.01585 1.61364 A12 1.67154 0.11698 0.00000 0.01333 0.01326 1.68481 A13 2.36507 -0.00951 0.00000 -0.00077 -0.00112 2.36395 A14 1.90815 -0.05649 0.00000 -0.00641 -0.00684 1.90131 A15 1.57880 -0.05196 0.00000 -0.00633 -0.00638 1.57242 A16 2.00694 0.09771 0.00000 0.01085 0.01052 2.01746 A17 1.56522 -0.24820 0.00000 -0.02850 -0.02843 1.53679 A18 1.65393 -0.04971 0.00000 -0.00558 -0.00554 1.64839 A19 1.53969 0.11242 0.00000 0.01252 0.01238 1.55208 A20 2.03777 0.00066 0.00000 -0.00008 -0.00005 2.03772 A21 1.92372 -0.04858 0.00000 -0.00523 -0.00513 1.91860 A22 2.07791 -0.12875 0.00000 -0.01388 -0.01385 2.06405 A23 1.92439 0.00724 0.00000 0.00045 0.00056 1.92495 A24 1.92864 0.05846 0.00000 0.00640 0.00630 1.93495 A25 1.61792 0.14003 0.00000 0.01636 0.01652 1.63444 A26 2.05469 -0.00924 0.00000 -0.00108 -0.00097 2.05372 A27 1.96528 -0.04254 0.00000 -0.00496 -0.00507 1.96021 A28 1.86420 -0.12068 0.00000 -0.01340 -0.01356 1.85064 A29 1.95444 -0.01363 0.00000 -0.00189 -0.00178 1.95266 A30 1.97258 0.04928 0.00000 0.00544 0.00540 1.97798 A31 1.62608 0.11646 0.00000 0.01322 0.01328 1.63936 A32 1.96001 -0.00081 0.00000 -0.00005 -0.00002 1.95999 A33 1.96001 -0.07291 0.00000 -0.00827 -0.00833 1.95169 A34 1.96001 -0.05317 0.00000 -0.00585 -0.00594 1.95407 A35 1.96001 -0.00294 0.00000 -0.00044 -0.00037 1.95965 A36 1.97180 0.02330 0.00000 0.00255 0.00254 1.97434 A37 1.51497 0.20653 0.00000 0.02306 0.02311 1.53808 A38 1.97534 -0.09617 0.00000 -0.01079 -0.01085 1.96449 A39 1.97534 -0.02445 0.00000 -0.00259 -0.00252 1.97282 A40 1.97534 -0.02532 0.00000 -0.00246 -0.00242 1.97292 A41 1.97534 -0.07881 0.00000 -0.00902 -0.00903 1.96631 A42 1.99661 0.04327 0.00000 0.00465 0.00459 2.00120 A43 1.53770 0.08291 0.00000 0.00896 0.00901 1.54671 A44 1.66517 0.09283 0.00000 0.01026 0.01039 1.67556 A45 1.99705 0.06765 0.00000 0.00724 0.00721 2.00426 A46 1.89266 0.00259 0.00000 0.00040 0.00039 1.89305 A47 1.89266 -0.04578 0.00000 -0.00504 -0.00503 1.88762 A48 1.89266 0.00479 0.00000 0.00061 0.00058 1.89324 A49 1.89266 -0.03971 0.00000 -0.00433 -0.00429 1.88836 A50 1.89397 0.00872 0.00000 0.00094 0.00094 1.89491 D1 0.00934 -0.08127 0.00000 -0.00909 -0.00899 0.00035 D2 -3.13226 -0.04991 0.00000 -0.00585 -0.00575 -3.13801 D3 -3.13226 -0.07180 0.00000 -0.00786 -0.00783 -3.14008 D4 0.00934 -0.04044 0.00000 -0.00462 -0.00459 0.00475 D5 -1.62339 0.26893 0.00000 0.03142 0.03129 -1.59210 D6 1.60932 -0.21152 0.00000 -0.02410 -0.02406 1.58526 D7 -0.05240 -0.13820 0.00000 -0.01569 -0.01573 -0.06813 D8 1.51820 0.25946 0.00000 0.03019 0.03013 1.54833 D9 -1.53227 -0.22099 0.00000 -0.02533 -0.02522 -1.55749 D10 3.08919 -0.14767 0.00000 -0.01692 -0.01689 3.07230 D11 1.44350 -0.27464 0.00000 -0.03197 -0.03173 1.41176 D12 -1.50924 0.23113 0.00000 0.02618 0.02619 -1.48305 D13 3.08267 0.04412 0.00000 0.00480 0.00470 3.08737 D14 -1.69810 -0.30600 0.00000 -0.03521 -0.03498 -1.73307 D15 1.63236 0.19978 0.00000 0.02294 0.02294 1.65530 D16 -0.05893 0.01277 0.00000 0.00156 0.00146 -0.05747 D17 -1.46663 0.27699 0.00000 0.03225 0.03179 -1.43483 D18 2.88619 0.33775 0.00000 0.03854 0.03815 2.92434 D19 0.54372 0.31883 0.00000 0.03680 0.03650 0.58021 D20 1.48385 -0.23349 0.00000 -0.02640 -0.02654 1.45731 D21 -0.44652 -0.17273 0.00000 -0.02011 -0.02019 -0.46670 D22 -2.78899 -0.19165 0.00000 -0.02185 -0.02183 -2.81083 D23 -3.10733 -0.04506 0.00000 -0.00491 -0.00498 -3.11230 D24 1.24549 0.01570 0.00000 0.00138 0.00138 1.24687 D25 -1.09698 -0.00322 0.00000 -0.00036 -0.00027 -1.09726 D26 1.43487 -0.17612 0.00000 -0.02039 -0.02054 1.41433 D27 -2.82919 -0.17932 0.00000 -0.02054 -0.02072 -2.84991 D28 -0.58426 -0.21010 0.00000 -0.02412 -0.02430 -0.60857 D29 -1.56107 0.23493 0.00000 0.02672 0.02702 -1.53405 D30 0.45806 0.23174 0.00000 0.02658 0.02684 0.48490 D31 2.70299 0.20095 0.00000 0.02299 0.02325 2.72624 D32 3.07861 0.03186 0.00000 0.00351 0.00355 3.08216 D33 -1.18544 0.02867 0.00000 0.00336 0.00337 -1.18207 D34 1.05949 -0.00212 0.00000 -0.00023 -0.00022 1.05927 D35 1.58655 -0.26006 0.00000 -0.03079 -0.03073 1.55581 D36 -2.56906 -0.34383 0.00000 -0.03963 -0.03960 -2.60866 D37 -0.35009 -0.30558 0.00000 -0.03550 -0.03548 -0.38557 D38 -1.64992 0.23409 0.00000 0.02634 0.02663 -1.62329 D39 0.47766 0.15032 0.00000 0.01750 0.01776 0.49542 D40 2.69663 0.18857 0.00000 0.02163 0.02188 2.71851 D41 0.01001 0.06672 0.00000 0.00725 0.00725 0.01726 D42 2.13759 -0.01705 0.00000 -0.00159 -0.00161 2.13597 D43 -1.92663 0.02120 0.00000 0.00254 0.00250 -1.92413 D44 -1.64759 0.18202 0.00000 0.02147 0.02145 -1.62613 D45 2.64793 0.13051 0.00000 0.01532 0.01540 2.66333 D46 0.34008 0.18416 0.00000 0.02149 0.02153 0.36161 D47 1.56442 -0.18494 0.00000 -0.02097 -0.02114 1.54328 D48 -0.42325 -0.23645 0.00000 -0.02712 -0.02719 -0.45044 D49 -2.73110 -0.18281 0.00000 -0.02096 -0.02106 -2.75216 D50 -0.03904 0.10367 0.00000 0.01214 0.01211 -0.02694 D51 -2.02671 0.05216 0.00000 0.00599 0.00605 -2.02066 D52 1.94862 0.10580 0.00000 0.01216 0.01219 1.96081 D53 0.01814 0.02128 0.00000 0.00218 0.00205 0.02019 D54 2.11344 0.03642 0.00000 0.00412 0.00398 2.11743 D55 -2.00154 0.00578 0.00000 0.00044 0.00030 -2.00125 D56 -2.07391 -0.01306 0.00000 -0.00159 -0.00155 -2.07546 D57 0.02140 0.00208 0.00000 0.00034 0.00038 0.02178 D58 2.18960 -0.02856 0.00000 -0.00334 -0.00331 2.18629 D59 1.95413 0.01310 0.00000 0.00142 0.00140 1.95553 D60 -2.23375 0.02824 0.00000 0.00336 0.00333 -2.23041 D61 -0.06555 -0.00240 0.00000 -0.00032 -0.00035 -0.06590 D62 -1.45231 -0.08466 0.00000 -0.00955 -0.00938 -1.46169 D63 0.36111 -0.02047 0.00000 -0.00221 -0.00223 0.35889 D64 2.61432 -0.07034 0.00000 -0.00797 -0.00789 2.60644 D65 1.37584 0.10759 0.00000 0.01267 0.01273 1.38857 D66 -0.41102 0.01545 0.00000 0.00148 0.00143 -0.40959 D67 -2.56804 0.08666 0.00000 0.00988 0.00983 -2.55821 D68 0.04956 0.07049 0.00000 0.00813 0.00814 0.05770 D69 2.03723 0.05350 0.00000 0.00623 0.00624 2.04347 D70 -1.93811 0.01580 0.00000 0.00190 0.00192 -1.93618 D71 -1.96957 0.02904 0.00000 0.00333 0.00334 -1.96622 D72 0.01810 0.01205 0.00000 0.00143 0.00144 0.01954 D73 2.32595 -0.02565 0.00000 -0.00291 -0.00287 2.32308 D74 2.06869 0.04480 0.00000 0.00520 0.00521 2.07390 D75 -2.22683 0.02781 0.00000 0.00329 0.00331 -2.22352 D76 0.08102 -0.00989 0.00000 -0.00104 -0.00101 0.08002 D77 -0.66819 -0.04526 0.00000 -0.00502 -0.00497 -0.67317 D78 1.44670 0.00773 0.00000 0.00087 0.00090 1.44760 D79 -2.78308 -0.00570 0.00000 -0.00058 -0.00054 -2.78363 D80 0.72307 0.05557 0.00000 0.00631 0.00633 0.72940 D81 -1.39182 0.00380 0.00000 0.00054 0.00056 -1.39126 D82 2.83796 0.01267 0.00000 0.00147 0.00149 2.83945 Item Value Threshold Converged? Maximum Force 2.297169 0.000450 NO RMS Force 0.252781 0.000300 NO Maximum Displacement 0.314280 0.001800 NO RMS Displacement 0.033220 0.001200 NO Predicted change in Energy=-1.057944D+00 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.537398 -0.331391 0.311910 2 6 0 -3.512052 1.267914 0.315987 3 6 0 -2.245129 1.419736 0.116738 4 6 0 -2.152668 -0.274990 0.094075 5 6 0 -1.212454 -0.247781 -1.176390 6 6 0 -1.318724 1.373840 -1.182452 7 6 0 -1.247704 1.339033 1.764685 8 6 0 -1.242657 -0.285374 1.812344 9 8 0 0.094531 -0.847383 -1.031450 10 8 0 0.048764 1.867865 -1.057462 11 6 0 0.630255 0.573037 -0.382620 12 1 0 -0.259158 -0.703053 1.753480 13 1 0 -1.847183 -0.676491 2.603944 14 1 0 -0.260625 1.739449 1.661924 15 1 0 -1.792005 1.767149 2.580491 16 1 0 -4.276101 -1.096632 0.423542 17 1 0 -4.296866 1.983824 0.446148 18 1 0 -2.328046 2.490249 0.076342 19 1 0 -2.197809 0.666080 0.040898 20 1 0 -1.728259 -0.656938 -2.021032 21 1 0 -1.822903 1.737409 -2.054276 22 1 0 0.375168 0.588478 0.656598 23 1 0 1.696528 0.599448 -0.472319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.599511 0.000000 3 C 2.185063 1.291450 0.000000 4 C 1.402894 2.068266 1.697399 0.000000 5 C 2.761773 3.132518 2.349300 1.580767 0.000000 6 C 3.172293 2.658426 1.596317 2.245802 1.625110 7 C 3.184898 2.689062 1.927978 2.492984 3.342027 8 C 2.742127 3.130805 2.605270 1.944396 2.989123 9 O 3.906632 4.392892 3.454298 2.577662 1.445248 10 O 4.424078 3.863381 2.615628 3.280880 2.465923 11 C 4.320844 4.257888 3.038764 2.948058 2.167807 12 H 3.600432 4.066007 3.336051 2.553867 3.114512 13 H 2.868683 3.433256 3.276999 2.560071 3.857149 14 H 4.104651 3.550446 2.535364 3.177411 3.593200 15 H 3.549187 2.887174 2.529051 3.237696 4.302323 16 H 1.069456 2.487250 3.248244 2.300568 3.558969 17 H 2.440293 1.070235 2.153214 3.134291 4.138391 18 H 3.078909 1.718547 1.074479 2.770853 3.211027 19 H 1.692009 1.471432 0.758939 0.943652 1.813245 20 H 2.970115 3.514062 3.024862 2.190818 1.070926 21 H 3.580260 2.948185 2.234389 2.962079 2.254841 22 H 4.033999 3.960824 2.801499 2.729829 2.565096 23 H 5.373589 5.310138 4.068970 3.987700 3.110577 6 7 8 9 10 6 C 0.000000 7 C 2.948199 0.000000 8 C 3.424556 1.625113 0.000000 9 O 2.637029 3.794783 3.192349 0.000000 10 O 1.459352 3.150399 3.813135 2.715758 0.000000 11 C 2.253782 2.953709 3.010404 1.650930 1.571663 12 H 3.749115 2.268802 1.070135 2.811007 3.821758 13 H 4.338194 2.264082 1.070073 4.124991 4.845025 14 H 3.056750 1.070148 2.255420 3.751280 2.739941 15 H 3.812930 1.070088 2.259355 4.841582 4.078392 16 H 4.174749 4.111243 3.433467 4.613193 5.448493 17 H 3.448731 3.384034 4.042764 5.429861 4.599869 18 H 1.962056 2.311480 3.449037 4.270348 2.705938 19 H 1.664422 2.080146 2.226118 2.948783 2.774486 20 H 2.234948 4.306563 3.881835 2.082811 3.234333 21 H 1.070727 3.882529 4.402169 3.376962 2.124569 22 H 2.620719 2.103546 2.171802 2.233821 2.163648 23 H 3.193073 3.770898 3.826408 2.229875 2.160185 11 12 13 14 15 11 C 0.000000 12 H 2.642420 0.000000 13 H 4.076590 1.801615 0.000000 14 H 2.516813 2.444218 3.039956 0.000000 15 H 4.009150 3.022494 2.444376 1.785961 0.000000 16 H 5.244999 4.249643 3.290944 5.069614 4.361697 17 H 5.191695 5.023097 4.211212 4.222448 3.297984 18 H 3.554981 4.158156 4.080226 2.711457 2.661010 19 H 2.861113 2.926743 2.914557 2.744545 2.797600 20 H 3.124070 4.050595 4.626546 4.632579 5.201373 21 H 3.188758 4.785411 5.246572 4.031236 4.634966 22 H 1.070178 1.809302 3.214211 1.655189 3.128462 23 H 1.070365 3.236572 4.863055 3.112080 4.780485 16 17 18 19 20 16 H 0.000000 17 H 3.080608 0.000000 18 H 4.096484 2.066271 0.000000 19 H 2.751885 2.511318 1.829156 0.000000 20 H 3.558198 4.433773 3.829297 2.494476 0.000000 21 H 4.493278 3.526093 2.315486 2.382867 2.396447 22 H 4.952597 4.880490 3.355711 2.646756 3.625626 23 H 6.273081 6.219392 4.480329 3.928573 3.963102 21 22 23 21 H 0.000000 22 H 3.674289 0.000000 23 H 4.022926 1.737976 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.065871 -0.460302 1.046713 2 6 0 -2.059050 -0.829671 -0.509549 3 6 0 -0.841935 -0.480251 -0.763282 4 6 0 -0.734602 -0.052134 0.875729 5 6 0 0.681061 -0.743321 1.006035 6 6 0 0.575165 -1.184812 -0.554367 7 6 0 -0.704607 1.404051 -1.147534 8 6 0 -0.707738 1.837591 0.418680 9 8 0 1.783477 0.101918 1.404773 10 8 0 1.731032 -0.592800 -1.220100 11 6 0 1.952233 0.558084 -0.172885 12 1 0 0.198073 2.320322 0.721444 13 1 0 -1.603204 2.349869 0.702876 14 1 0 0.217299 1.653929 -1.630099 15 1 0 -1.564613 1.767068 -1.670693 16 1 0 -2.767588 -0.505458 1.852499 17 1 0 -2.823109 -1.234808 -1.140010 18 1 0 -0.906614 -0.808804 -1.784250 19 1 0 -0.758710 -0.344014 -0.021324 20 1 0 0.610506 -1.602933 1.640837 21 1 0 0.520640 -2.248380 -0.665303 22 1 0 1.251393 1.340883 -0.376185 23 1 0 2.941917 0.943971 -0.304409 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8030286 1.1131290 1.1015214 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 388.4547760825 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\WLT_exercise 2_exo product_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999556 0.029668 -0.002591 -0.001089 Ang= 3.42 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.791782447249 A.U. after 20 cycles NFock= 19 Conv=0.27D-08 -V/T= 1.0211 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 -0.061532499 0.068679257 0.002504789 2 6 -0.330620432 -0.128015293 0.049353571 3 6 0.166456534 0.519980890 0.048118797 4 6 0.095860655 -0.329578527 0.054788173 5 6 -0.012137902 -0.044141964 -0.005273036 6 6 0.070626565 -0.016418244 -0.066291394 7 6 -0.015829851 -0.081821372 0.000114399 8 6 -0.029110989 0.076404601 -0.046151692 9 8 -0.013942939 0.127650570 0.031351317 10 8 -0.017115731 -0.091332021 0.026573196 11 6 0.020998934 -0.003797404 -0.041723546 12 1 -0.001538561 -0.006896194 -0.008399578 13 1 -0.007056241 -0.005207079 -0.006925956 14 1 -0.001387486 0.007513956 -0.007557844 15 1 -0.007117498 0.004425827 -0.005657497 16 1 0.003727693 0.011183044 0.001308559 17 1 -0.006478539 -0.008554188 0.003320845 18 1 0.031972389 0.070212458 0.010218339 19 1 0.107146307 -0.166051202 -0.003825254 20 1 0.000795273 -0.012099964 -0.013311657 21 1 0.004129068 0.012535142 -0.009984044 22 1 -0.003096945 -0.003601129 0.003100021 23 1 0.005252193 -0.001071163 -0.015650510 ------------------------------------------------------------------- Cartesian Forces: Max 0.519980890 RMS 0.097888037 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.302974647 RMS 0.046036937 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= -3.39D-01 DEPred=-1.06D+00 R= 3.20D-01 Trust test= 3.20D-01 RLast= 3.39D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00338 0.00863 0.00897 0.01268 0.02261 Eigenvalues --- 0.02471 0.02646 0.02792 0.03007 0.03334 Eigenvalues --- 0.03790 0.04123 0.04525 0.04567 0.04943 Eigenvalues --- 0.05283 0.05604 0.05793 0.05931 0.06093 Eigenvalues --- 0.06507 0.06727 0.06819 0.07169 0.07561 Eigenvalues --- 0.08228 0.08513 0.08985 0.09193 0.10123 Eigenvalues --- 0.11574 0.12371 0.12546 0.15481 0.15999 Eigenvalues --- 0.16000 0.16322 0.17546 0.20032 0.21148 Eigenvalues --- 0.21836 0.22524 0.24447 0.24699 0.24958 Eigenvalues --- 0.25139 0.29119 0.34958 0.36964 0.37210 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.41329 0.67288 8.23839 RFO step: Lambda=-3.11691352D-01 EMin= 3.37776133D-03 Skip linear search -- no minimum in search direction. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.517 Iteration 1 RMS(Cart)= 0.05397106 RMS(Int)= 0.00126031 Iteration 2 RMS(Cart)= 0.00142360 RMS(Int)= 0.00043590 Iteration 3 RMS(Cart)= 0.00000304 RMS(Int)= 0.00043589 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00043589 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.02264 0.13347 0.00000 0.00364 0.00266 3.02529 R2 2.65109 0.11716 0.00000 0.06649 0.06633 2.71741 R3 2.02098 -0.01044 0.00000 -0.00796 -0.00796 2.01302 R4 2.44049 0.30297 0.00000 0.14374 0.14379 2.58428 R5 2.02245 -0.00057 0.00000 -0.00095 -0.00095 2.02150 R6 3.01660 0.10097 0.00000 0.08569 0.08551 3.10211 R7 3.64335 -0.02571 0.00000 -0.03174 -0.03146 3.61189 R8 2.03047 0.06710 0.00000 0.04921 0.04921 2.07968 R9 2.98722 0.01399 0.00000 0.01311 0.01326 3.00048 R10 3.67438 -0.06443 0.00000 -0.08690 -0.08706 3.58731 R11 1.78324 -0.17051 0.00000 0.09910 0.09910 1.88235 R12 3.07101 0.14653 0.00000 0.04253 0.04266 3.11367 R13 2.73112 -0.03824 0.00000 -0.02264 -0.02238 2.70874 R14 2.02376 0.01474 0.00000 0.01092 0.01092 2.03468 R15 2.75777 -0.02521 0.00000 -0.01438 -0.01427 2.74350 R16 2.02338 0.01044 0.00000 0.00760 0.00760 2.03098 R17 3.07102 0.03883 0.00000 -0.02057 -0.01920 3.05182 R18 2.02229 0.00226 0.00000 0.00166 0.00166 2.02395 R19 2.02217 0.00108 0.00000 0.00076 0.00076 2.02293 R20 2.02226 0.00174 0.00000 0.00124 0.00124 2.02350 R21 2.02214 0.00077 0.00000 0.00052 0.00052 2.02266 R22 3.11981 -0.04256 0.00000 -0.05803 -0.05847 3.06133 R23 2.97001 -0.03236 0.00000 -0.04362 -0.04404 2.92597 R24 2.02234 0.00370 0.00000 0.00284 0.00284 2.02519 R25 2.02270 0.00652 0.00000 0.00492 0.00492 2.02761 A1 1.51532 0.09658 0.00000 0.06183 0.06194 1.57727 A2 2.38347 -0.05366 0.00000 -0.03700 -0.03706 2.34641 A3 2.38439 -0.04291 0.00000 -0.02483 -0.02488 2.35951 A4 1.70389 -0.04877 0.00000 -0.02252 -0.02209 1.68180 A5 2.28833 0.01329 0.00000 -0.00077 -0.00099 2.28734 A6 2.29096 0.03546 0.00000 0.02329 0.02307 2.31403 A7 2.33436 -0.04059 0.00000 -0.01929 -0.01959 2.31477 A8 1.95058 0.00011 0.00000 -0.00408 -0.00501 1.94557 A9 1.61804 0.04642 0.00000 0.04265 0.04284 1.66088 A10 1.97601 0.01971 0.00000 0.00862 0.00730 1.98331 A11 1.61364 0.02575 0.00000 0.01528 0.01569 1.62933 A12 1.68481 0.01451 0.00000 0.00204 0.00238 1.68719 A13 2.36395 -0.03325 0.00000 -0.03653 -0.03640 2.32755 A14 1.90131 -0.01450 0.00000 -0.00971 -0.01023 1.89108 A15 1.57242 0.00915 0.00000 0.02279 0.02222 1.59465 A16 2.01746 0.04997 0.00000 0.04746 0.04706 2.06452 A17 1.53679 -0.04650 0.00000 -0.02539 -0.02415 1.51263 A18 1.64839 -0.03130 0.00000 -0.04119 -0.04063 1.60775 A19 1.55208 0.02899 0.00000 0.01629 0.01640 1.56848 A20 2.03772 0.01165 0.00000 0.01380 0.01391 2.05163 A21 1.91860 -0.00997 0.00000 -0.00033 -0.00024 1.91835 A22 2.06405 -0.04652 0.00000 -0.03365 -0.03390 2.03015 A23 1.92495 0.00255 0.00000 -0.00214 -0.00189 1.92306 A24 1.93495 0.01452 0.00000 0.00737 0.00680 1.94175 A25 1.63444 0.01714 0.00000 0.00891 0.00878 1.64322 A26 2.05372 0.02395 0.00000 0.03224 0.03245 2.08616 A27 1.96021 -0.01663 0.00000 -0.01769 -0.01767 1.94255 A28 1.85064 -0.03486 0.00000 -0.02705 -0.02718 1.82345 A29 1.95266 0.00664 0.00000 0.00923 0.00965 1.96232 A30 1.97798 0.00366 0.00000 -0.00453 -0.00473 1.97325 A31 1.63936 0.02494 0.00000 0.01757 0.01810 1.65746 A32 1.95999 -0.00227 0.00000 -0.00251 -0.00259 1.95740 A33 1.95169 -0.02045 0.00000 -0.01910 -0.01942 1.93227 A34 1.95407 -0.00871 0.00000 -0.00289 -0.00324 1.95083 A35 1.95965 0.00205 0.00000 0.00371 0.00391 1.96356 A36 1.97434 0.00628 0.00000 0.00450 0.00450 1.97884 A37 1.53808 0.04308 0.00000 0.02064 0.02082 1.55891 A38 1.96449 -0.02447 0.00000 -0.01865 -0.01897 1.94551 A39 1.97282 -0.00754 0.00000 -0.00422 -0.00413 1.96869 A40 1.97292 0.00067 0.00000 0.01066 0.01074 1.98366 A41 1.96631 -0.01733 0.00000 -0.01164 -0.01158 1.95473 A42 2.00120 0.01038 0.00000 0.00539 0.00530 2.00650 A43 1.54671 0.05355 0.00000 0.05130 0.05174 1.59845 A44 1.67556 0.04978 0.00000 0.04934 0.04956 1.72512 A45 2.00426 -0.01267 0.00000 -0.02430 -0.02440 1.97986 A46 1.89305 -0.00212 0.00000 -0.00363 -0.00382 1.88924 A47 1.88762 0.00092 0.00000 0.00618 0.00631 1.89393 A48 1.89324 0.00487 0.00000 0.00452 0.00432 1.89756 A49 1.88836 0.00175 0.00000 0.00724 0.00730 1.89566 A50 1.89491 0.00836 0.00000 0.01184 0.01179 1.90670 D1 0.00035 -0.00796 0.00000 0.00409 0.00414 0.00449 D2 -3.13801 -0.00230 0.00000 0.00437 0.00481 -3.13320 D3 -3.14008 -0.00792 0.00000 0.00537 0.00491 -3.13517 D4 0.00475 -0.00227 0.00000 0.00565 0.00557 0.01032 D5 -1.59210 0.04463 0.00000 0.02563 0.02439 -1.56771 D6 1.58526 -0.04123 0.00000 -0.02174 -0.02200 1.56327 D7 -0.06813 -0.01085 0.00000 0.01428 0.01374 -0.05440 D8 1.54833 0.04458 0.00000 0.02434 0.02359 1.57193 D9 -1.55749 -0.04129 0.00000 -0.02303 -0.02279 -1.58028 D10 3.07230 -0.01090 0.00000 0.01298 0.01294 3.08524 D11 1.41176 -0.05840 0.00000 -0.04463 -0.04370 1.36806 D12 -1.48305 0.05109 0.00000 0.03431 0.03476 -1.44829 D13 3.08737 0.01635 0.00000 0.01504 0.01520 3.10257 D14 -1.73307 -0.06413 0.00000 -0.04499 -0.04445 -1.77752 D15 1.65530 0.04536 0.00000 0.03396 0.03401 1.68931 D16 -0.05747 0.01062 0.00000 0.01469 0.01445 -0.04302 D17 -1.43483 0.06349 0.00000 0.04877 0.04792 -1.38691 D18 2.92434 0.08765 0.00000 0.06651 0.06574 2.99008 D19 0.58021 0.07477 0.00000 0.05866 0.05808 0.63830 D20 1.45731 -0.04937 0.00000 -0.03242 -0.03320 1.42411 D21 -0.46670 -0.02521 0.00000 -0.01468 -0.01538 -0.48208 D22 -2.81083 -0.03809 0.00000 -0.02253 -0.02304 -2.83387 D23 -3.11230 -0.02012 0.00000 -0.02257 -0.02275 -3.13505 D24 1.24687 0.00404 0.00000 -0.00483 -0.00493 1.24194 D25 -1.09726 -0.00884 0.00000 -0.01268 -0.01259 -1.10984 D26 1.41433 -0.04350 0.00000 -0.03198 -0.03204 1.38229 D27 -2.84991 -0.04165 0.00000 -0.02732 -0.02750 -2.87741 D28 -0.60857 -0.05218 0.00000 -0.03933 -0.03952 -0.64809 D29 -1.53405 0.05080 0.00000 0.03367 0.03428 -1.49977 D30 0.48490 0.05264 0.00000 0.03833 0.03882 0.52372 D31 2.72624 0.04212 0.00000 0.02632 0.02680 2.75304 D32 3.08216 0.01299 0.00000 0.01462 0.01474 3.09690 D33 -1.18207 0.01483 0.00000 0.01928 0.01928 -1.16280 D34 1.05927 0.00431 0.00000 0.00727 0.00726 1.06652 D35 1.55581 -0.04169 0.00000 -0.02808 -0.02721 1.52861 D36 -2.60866 -0.07533 0.00000 -0.05359 -0.05284 -2.66149 D37 -0.38557 -0.05427 0.00000 -0.03197 -0.03146 -0.41703 D38 -1.62329 0.04728 0.00000 0.02062 0.02175 -1.60155 D39 0.49542 0.01364 0.00000 -0.00489 -0.00388 0.49154 D40 2.71851 0.03470 0.00000 0.01674 0.01749 2.73600 D41 0.01726 -0.00966 0.00000 -0.03721 -0.03732 -0.02006 D42 2.13597 -0.04331 0.00000 -0.06272 -0.06294 2.07303 D43 -1.92413 -0.02225 0.00000 -0.04110 -0.04157 -1.96570 D44 -1.62613 0.03362 0.00000 0.02476 0.02507 -1.60106 D45 2.66333 0.01759 0.00000 0.00682 0.00738 2.67070 D46 0.36161 0.03285 0.00000 0.02064 0.02111 0.38272 D47 1.54328 -0.03156 0.00000 -0.01041 -0.01151 1.53177 D48 -0.45044 -0.04758 0.00000 -0.02835 -0.02921 -0.47965 D49 -2.75216 -0.03232 0.00000 -0.01453 -0.01548 -2.76763 D50 -0.02694 0.03125 0.00000 0.03386 0.03409 0.00715 D51 -2.02066 0.01522 0.00000 0.01592 0.01639 -2.00427 D52 1.96081 0.03048 0.00000 0.02974 0.03012 1.99094 D53 0.02019 -0.00882 0.00000 -0.01952 -0.01970 0.00049 D54 2.11743 0.01470 0.00000 0.01169 0.01138 2.12881 D55 -2.00125 -0.00030 0.00000 -0.00659 -0.00688 -2.00813 D56 -2.07546 -0.02670 0.00000 -0.03589 -0.03570 -2.11115 D57 0.02178 -0.00318 0.00000 -0.00468 -0.00462 0.01716 D58 2.18629 -0.01817 0.00000 -0.02296 -0.02288 2.16341 D59 1.95553 -0.00795 0.00000 -0.01381 -0.01379 1.94174 D60 -2.23041 0.01557 0.00000 0.01740 0.01729 -2.21313 D61 -0.06590 0.00057 0.00000 -0.00087 -0.00098 -0.06688 D62 -1.46169 -0.02007 0.00000 -0.01305 -0.01259 -1.47428 D63 0.35889 -0.00466 0.00000 -0.00436 -0.00439 0.35449 D64 2.60644 -0.02930 0.00000 -0.03114 -0.03085 2.57558 D65 1.38857 0.01655 0.00000 0.01681 0.01612 1.40469 D66 -0.40959 0.00704 0.00000 0.00903 0.00921 -0.40037 D67 -2.55821 0.02089 0.00000 0.01926 0.01871 -2.53950 D68 0.05770 0.01685 0.00000 0.01639 0.01650 0.07420 D69 2.04347 0.00950 0.00000 0.00684 0.00695 2.05042 D70 -1.93618 0.00865 0.00000 0.01363 0.01370 -1.92249 D71 -1.96622 0.00973 0.00000 0.01151 0.01153 -1.95470 D72 0.01954 0.00239 0.00000 0.00196 0.00198 0.02152 D73 2.32308 0.00153 0.00000 0.00875 0.00873 2.33180 D74 2.07390 0.00677 0.00000 0.00467 0.00480 2.07870 D75 -2.22352 -0.00058 0.00000 -0.00488 -0.00475 -2.22827 D76 0.08002 -0.00143 0.00000 0.00191 0.00200 0.08201 D77 -0.67317 0.00615 0.00000 0.01886 0.01895 -0.65422 D78 1.44760 0.00230 0.00000 0.00557 0.00565 1.45325 D79 -2.78363 0.01158 0.00000 0.02103 0.02105 -2.76258 D80 0.72940 -0.00779 0.00000 -0.02122 -0.02146 0.70794 D81 -1.39126 -0.00014 0.00000 -0.00350 -0.00356 -1.39482 D82 2.83945 -0.01368 0.00000 -0.02399 -0.02413 2.81532 Item Value Threshold Converged? Maximum Force 0.302975 0.000450 NO RMS Force 0.046037 0.000300 NO Maximum Displacement 0.263076 0.001800 NO RMS Displacement 0.053472 0.001200 NO Predicted change in Energy=-1.417977D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.545771 -0.332572 0.320352 2 6 0 -3.592498 1.267608 0.333364 3 6 0 -2.251687 1.459853 0.145122 4 6 0 -2.121347 -0.298706 0.126211 5 6 0 -1.197610 -0.264727 -1.164762 6 6 0 -1.293148 1.380060 -1.185131 7 6 0 -1.289143 1.336001 1.791740 8 6 0 -1.286149 -0.278477 1.830814 9 8 0 0.117676 -0.823601 -1.053743 10 8 0 0.086282 1.824784 -1.100809 11 6 0 0.704375 0.561678 -0.452787 12 1 0 -0.305770 -0.707363 1.792012 13 1 0 -1.916609 -0.661923 2.606142 14 1 0 -0.297823 1.733299 1.710880 15 1 0 -1.854281 1.764202 2.593744 16 1 0 -4.277470 -1.100894 0.415482 17 1 0 -4.410977 1.945629 0.454643 18 1 0 -2.312443 2.558279 0.114909 19 1 0 -2.127785 0.696130 0.076573 20 1 0 -1.727606 -0.678075 -2.005917 21 1 0 -1.802387 1.750533 -2.056056 22 1 0 0.504293 0.582142 0.599855 23 1 0 1.765382 0.579618 -0.611532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.600916 0.000000 3 C 2.217690 1.367541 0.000000 4 C 1.437992 2.158828 1.763485 0.000000 5 C 2.779214 3.213708 2.408537 1.587783 0.000000 6 C 3.205292 2.757804 1.641565 2.285561 1.647685 7 C 3.168831 2.727084 1.911330 2.477663 3.363274 8 C 2.718513 3.154677 2.606840 1.898324 2.996916 9 O 3.943361 4.479131 3.502188 2.584769 1.433403 10 O 4.457095 3.987571 2.674250 3.299760 2.453268 11 C 4.411482 4.424872 3.146826 3.010017 2.192579 12 H 3.578248 4.102530 3.345993 2.497642 3.119907 13 H 2.826212 3.420120 3.266624 2.514737 3.859332 14 H 4.092745 3.601291 2.518720 3.156811 3.615389 15 H 3.525041 2.894361 2.499262 3.227326 4.321358 16 H 1.065247 2.466928 3.276327 2.318631 3.561163 17 H 2.440659 1.069733 2.234797 3.222936 4.223018 18 H 3.149656 1.830873 1.100520 2.863392 3.293900 19 H 1.768712 1.593083 0.776739 0.996095 1.824660 20 H 2.972646 3.568717 3.077721 2.201119 1.076705 21 H 3.609160 3.024407 2.265292 3.010549 2.285046 22 H 4.161471 4.162280 2.927897 2.809665 2.593749 23 H 5.468898 5.483889 4.181409 4.052454 3.130224 6 7 8 9 10 6 C 0.000000 7 C 2.977200 0.000000 8 C 3.441906 1.614953 0.000000 9 O 2.619887 3.839243 3.254006 0.000000 10 O 1.451798 3.239991 3.860271 2.648989 0.000000 11 C 2.279513 3.100256 3.143705 1.619988 1.548357 12 H 3.767709 2.267677 1.070791 2.879434 3.864439 13 H 4.351109 2.246924 1.070348 4.190371 4.892522 14 H 3.082585 1.071027 2.244642 3.788604 2.839278 15 H 3.839574 1.070490 2.253303 4.887688 4.173629 16 H 4.198008 4.094220 3.409917 4.642502 5.468186 17 H 3.567855 3.450410 4.074929 5.518385 4.760187 18 H 2.029105 2.313627 3.470562 4.325314 2.787448 19 H 1.660204 2.013592 2.176137 2.937566 2.749942 20 H 2.257955 4.320989 3.882663 2.081558 3.220825 21 H 1.074748 3.903945 4.414877 3.364140 2.117800 22 H 2.655869 2.281513 2.337009 2.204534 2.147358 23 H 3.213149 3.959539 4.001653 2.208961 2.146906 11 12 13 14 15 11 C 0.000000 12 H 2.769473 0.000000 13 H 4.209965 1.805457 0.000000 14 H 2.656793 2.442024 3.026393 0.000000 15 H 4.156216 3.024780 2.426958 1.789683 0.000000 16 H 5.323234 4.221861 3.250439 5.054532 4.338830 17 H 5.376391 5.067510 4.201209 4.305955 3.338468 18 H 3.661951 4.183758 4.090554 2.699334 2.642933 19 H 2.884343 2.869192 2.878823 2.663726 2.748041 20 H 3.140659 4.055459 4.615959 4.655490 5.209381 21 H 3.204326 4.805075 5.250627 4.056329 4.650109 22 H 1.071683 1.933977 3.381369 1.789673 3.306921 23 H 1.072966 3.423889 5.044989 3.313819 4.977850 16 17 18 19 20 16 H 0.000000 17 H 3.049698 0.000000 18 H 4.164280 2.212376 0.000000 19 H 2.822286 2.630048 1.871675 0.000000 20 H 3.541716 4.487612 3.913301 2.526925 0.000000 21 H 4.512779 3.625799 2.371855 2.401199 2.430277 22 H 5.072658 5.102947 3.474808 2.686010 3.655074 23 H 6.355701 6.414837 4.590367 3.955226 3.965737 21 22 23 21 H 0.000000 22 H 3.706719 0.000000 23 H 4.023265 1.748659 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.062898 -0.445934 1.084347 2 6 0 -2.135275 -0.897126 -0.449966 3 6 0 -0.866393 -0.509821 -0.781784 4 6 0 -0.714969 0.017478 0.894195 5 6 0 0.706313 -0.676241 1.034792 6 6 0 0.605838 -1.189985 -0.527526 7 6 0 -0.788443 1.355871 -1.189581 8 6 0 -0.778912 1.835722 0.352407 9 8 0 1.823820 0.161325 1.357757 10 8 0 1.776810 -0.623196 -1.171959 11 6 0 2.037680 0.553122 -0.199523 12 1 0 0.111344 2.360034 0.633712 13 1 0 -1.693627 2.318588 0.627692 14 1 0 0.118310 1.621447 -1.693930 15 1 0 -1.670725 1.666823 -1.709999 16 1 0 -2.741401 -0.480783 1.904816 17 1 0 -2.925275 -1.347500 -1.013343 18 1 0 -0.923001 -0.865674 -1.821644 19 1 0 -0.712888 -0.302002 -0.049274 20 1 0 0.640148 -1.515003 1.706651 21 1 0 0.559723 -2.260951 -0.604915 22 1 0 1.366238 1.353179 -0.439484 23 1 0 3.048463 0.888289 -0.330817 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8169889 1.0731001 1.0602720 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 385.5367176214 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\WLT_exercise 2_exo product_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999778 0.019449 -0.004665 -0.006678 Ang= 2.42 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.651793176957 A.U. after 18 cycles NFock= 17 Conv=0.49D-08 -V/T= 1.0175 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 -0.036058177 0.093185912 -0.003713462 2 6 -0.180762852 -0.148325179 0.018981878 3 6 0.054333469 0.468659287 0.056596169 4 6 0.063159557 -0.267979620 0.058618908 5 6 -0.023630680 -0.029532518 0.001614045 6 6 0.054353193 -0.025093538 -0.054890598 7 6 -0.014292197 -0.070115449 -0.008176997 8 6 -0.027289712 0.065507880 -0.057853983 9 8 -0.008006362 0.114149512 0.028461453 10 8 -0.016217847 -0.077159481 0.025140937 11 6 0.008706730 -0.005653142 -0.033655829 12 1 -0.000537402 -0.005360153 -0.006291128 13 1 -0.005850335 -0.006145674 -0.005357637 14 1 -0.000948543 0.006583856 -0.007515364 15 1 -0.005500048 0.004317938 -0.004040503 16 1 0.003456662 0.009031039 0.001373055 17 1 0.000719538 -0.008706150 0.001416808 18 1 0.024359955 0.039615084 0.008412512 19 1 0.105512720 -0.153638794 0.006144913 20 1 0.002190661 -0.010273776 -0.010078777 21 1 0.005216695 0.010377655 -0.006830063 22 1 -0.006393424 -0.002615766 0.006223112 23 1 0.003478400 -0.000828924 -0.014579449 ------------------------------------------------------------------- Cartesian Forces: Max 0.468659287 RMS 0.080926333 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.168338530 RMS 0.034838456 Search for a local minimum. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -1.40D-01 DEPred=-1.42D-01 R= 9.87D-01 TightC=F SS= 1.41D+00 RLast= 3.78D-01 DXNew= 5.0454D-01 1.1352D+00 Trust test= 9.87D-01 RLast= 3.78D-01 DXMaxT set to 5.05D-01 ITU= 1 0 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.10289718 RMS(Int)= 0.00786614 Iteration 2 RMS(Cart)= 0.00906703 RMS(Int)= 0.00258303 Iteration 3 RMS(Cart)= 0.00004909 RMS(Int)= 0.00258275 Iteration 4 RMS(Cart)= 0.00000047 RMS(Int)= 0.00258275 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.02529 0.07730 0.00531 0.00000 -0.00072 3.02458 R2 2.71741 0.07196 0.13265 0.00000 0.13136 2.84877 R3 2.01302 -0.00877 -0.01591 0.00000 -0.01591 1.99711 R4 2.58428 0.16834 0.28758 0.00000 0.28766 2.87194 R5 2.02150 -0.00591 -0.00190 0.00000 -0.00190 2.01961 R6 3.10211 0.07585 0.17101 0.00000 0.17021 3.27232 R7 3.61189 -0.02589 -0.06292 0.00000 -0.06066 3.55123 R8 2.07968 0.03796 0.09842 0.00000 0.09842 2.17810 R9 3.00048 -0.00491 0.02652 0.00000 0.02708 3.02756 R10 3.58731 -0.06941 -0.17413 0.00000 -0.17500 3.41232 R11 1.88235 -0.15443 0.19820 0.00000 0.19820 2.08055 R12 3.11367 0.11257 0.08532 0.00000 0.08615 3.19982 R13 2.70874 -0.03533 -0.04477 0.00000 -0.04349 2.66525 R14 2.03468 0.01074 0.02184 0.00000 0.02184 2.05652 R15 2.74350 -0.02715 -0.02855 0.00000 -0.02822 2.71528 R16 2.03098 0.00664 0.01520 0.00000 0.01520 2.04618 R17 3.05182 0.03851 -0.03840 0.00000 -0.03049 3.02133 R18 2.02395 0.00213 0.00332 0.00000 0.00332 2.02727 R19 2.02293 0.00160 0.00152 0.00000 0.00152 2.02445 R20 2.02350 0.00188 0.00248 0.00000 0.00248 2.02598 R21 2.02266 0.00177 0.00104 0.00000 0.00104 2.02370 R22 3.06133 -0.03838 -0.11694 0.00000 -0.11922 2.94211 R23 2.92597 -0.02846 -0.08809 0.00000 -0.09042 2.83555 R24 2.02519 0.00726 0.00569 0.00000 0.00569 2.03088 R25 2.02761 0.00558 0.00983 0.00000 0.00983 2.03744 A1 1.57727 0.06937 0.12388 0.00000 0.12450 1.70176 A2 2.34641 -0.03863 -0.07412 0.00000 -0.07442 2.27199 A3 2.35951 -0.03075 -0.04977 0.00000 -0.05007 2.30943 A4 1.68180 -0.01678 -0.04417 0.00000 -0.04244 1.63936 A5 2.28734 0.00192 -0.00198 0.00000 -0.00287 2.28448 A6 2.31403 0.01484 0.04615 0.00000 0.04529 2.35932 A7 2.31477 -0.03978 -0.03919 0.00000 -0.03972 2.27505 A8 1.94557 0.00922 -0.01003 0.00000 -0.01577 1.92980 A9 1.66088 0.04051 0.08569 0.00000 0.08631 1.74719 A10 1.98331 0.00544 0.01460 0.00000 0.00513 1.98845 A11 1.62933 0.02510 0.03139 0.00000 0.03348 1.66281 A12 1.68719 0.01465 0.00476 0.00000 0.00710 1.69429 A13 2.32755 -0.03541 -0.07280 0.00000 -0.07009 2.25746 A14 1.89108 -0.00316 -0.02046 0.00000 -0.02379 1.86728 A15 1.59465 0.01026 0.04445 0.00000 0.04123 1.63588 A16 2.06452 0.03796 0.09411 0.00000 0.08981 2.15432 A17 1.51263 -0.04056 -0.04831 0.00000 -0.04024 1.47240 A18 1.60775 -0.03005 -0.08127 0.00000 -0.07734 1.53041 A19 1.56848 0.02365 0.03280 0.00000 0.03277 1.60125 A20 2.05163 0.00332 0.02783 0.00000 0.02879 2.08042 A21 1.91835 -0.00297 -0.00049 0.00000 -0.00005 1.91830 A22 2.03015 -0.03538 -0.06781 0.00000 -0.06918 1.96098 A23 1.92306 -0.00243 -0.00378 0.00000 -0.00213 1.92093 A24 1.94175 0.01387 0.01361 0.00000 0.01030 1.95205 A25 1.64322 0.01484 0.01756 0.00000 0.01694 1.66016 A26 2.08616 0.01528 0.06489 0.00000 0.06569 2.15185 A27 1.94255 -0.01220 -0.03534 0.00000 -0.03499 1.90755 A28 1.82345 -0.02708 -0.05437 0.00000 -0.05504 1.76841 A29 1.96232 0.00424 0.01931 0.00000 0.02166 1.98398 A30 1.97325 0.00479 -0.00946 0.00000 -0.01045 1.96279 A31 1.65746 0.01988 0.03620 0.00000 0.03966 1.69712 A32 1.95740 -0.00111 -0.00519 0.00000 -0.00578 1.95162 A33 1.93227 -0.01792 -0.03884 0.00000 -0.04085 1.89142 A34 1.95083 -0.00529 -0.00648 0.00000 -0.00870 1.94213 A35 1.96356 0.00085 0.00782 0.00000 0.00914 1.97270 A36 1.97884 0.00498 0.00901 0.00000 0.00902 1.98786 A37 1.55891 0.03472 0.04165 0.00000 0.04232 1.60123 A38 1.94551 -0.02180 -0.03795 0.00000 -0.03975 1.90577 A39 1.96869 -0.00440 -0.00825 0.00000 -0.00760 1.96110 A40 1.98366 0.00488 0.02147 0.00000 0.02194 2.00560 A41 1.95473 -0.01726 -0.02316 0.00000 -0.02262 1.93212 A42 2.00650 0.00787 0.01061 0.00000 0.01002 2.01652 A43 1.59845 0.03882 0.10347 0.00000 0.10589 1.70434 A44 1.72512 0.03619 0.09911 0.00000 0.10005 1.82517 A45 1.97986 -0.00768 -0.04880 0.00000 -0.04931 1.93055 A46 1.88924 -0.00167 -0.00763 0.00000 -0.00888 1.88035 A47 1.89393 -0.00146 0.01261 0.00000 0.01345 1.90738 A48 1.89756 0.00345 0.00865 0.00000 0.00734 1.90490 A49 1.89566 -0.00115 0.01460 0.00000 0.01498 1.91065 A50 1.90670 0.00918 0.02358 0.00000 0.02326 1.92995 D1 0.00449 -0.00572 0.00829 0.00000 0.00848 0.01297 D2 -3.13320 -0.00161 0.00961 0.00000 0.01194 -3.12126 D3 -3.13517 -0.00474 0.00982 0.00000 0.00731 -3.12786 D4 0.01032 -0.00062 0.01115 0.00000 0.01077 0.02109 D5 -1.56771 0.03959 0.04877 0.00000 0.04112 -1.52659 D6 1.56327 -0.03382 -0.04399 0.00000 -0.04461 1.51866 D7 -0.05440 -0.00543 0.02747 0.00000 0.02466 -0.02974 D8 1.57193 0.03858 0.04719 0.00000 0.04229 1.61422 D9 -1.58028 -0.03483 -0.04558 0.00000 -0.04343 -1.62371 D10 3.08524 -0.00645 0.02589 0.00000 0.02583 3.11107 D11 1.36806 -0.05085 -0.08740 0.00000 -0.08210 1.28596 D12 -1.44829 0.04660 0.06951 0.00000 0.07201 -1.37628 D13 3.10257 0.01252 0.03040 0.00000 0.03165 3.13421 D14 -1.77752 -0.05511 -0.08890 0.00000 -0.08600 -1.86353 D15 1.68931 0.04234 0.06802 0.00000 0.06811 1.75742 D16 -0.04302 0.00825 0.02890 0.00000 0.02774 -0.01528 D17 -1.38691 0.05641 0.09585 0.00000 0.09081 -1.29610 D18 2.99008 0.07493 0.13148 0.00000 0.12711 3.11719 D19 0.63830 0.06476 0.11616 0.00000 0.11270 0.75100 D20 1.42411 -0.04234 -0.06639 0.00000 -0.07064 1.35348 D21 -0.48208 -0.02381 -0.03076 0.00000 -0.03434 -0.51642 D22 -2.83387 -0.03398 -0.04608 0.00000 -0.04875 -2.88261 D23 -3.13505 -0.01420 -0.04549 0.00000 -0.04665 3.10148 D24 1.24194 0.00433 -0.00986 0.00000 -0.01036 1.23159 D25 -1.10984 -0.00584 -0.02518 0.00000 -0.02476 -1.13461 D26 1.38229 -0.04313 -0.06408 0.00000 -0.06358 1.31871 D27 -2.87741 -0.03954 -0.05500 0.00000 -0.05527 -2.93268 D28 -0.64809 -0.04822 -0.07905 0.00000 -0.07936 -0.72745 D29 -1.49977 0.04396 0.06857 0.00000 0.07158 -1.42818 D30 0.52372 0.04755 0.07765 0.00000 0.07989 0.60362 D31 2.75304 0.03887 0.05360 0.00000 0.05580 2.80884 D32 3.09690 0.00866 0.02948 0.00000 0.03028 3.12718 D33 -1.16280 0.01226 0.03856 0.00000 0.03859 -1.12421 D34 1.06652 0.00357 0.01451 0.00000 0.01450 1.08102 D35 1.52861 -0.04132 -0.05441 0.00000 -0.04912 1.47948 D36 -2.66149 -0.06740 -0.10567 0.00000 -0.10134 -2.76283 D37 -0.41703 -0.04749 -0.06292 0.00000 -0.05979 -0.47683 D38 -1.60155 0.03805 0.04349 0.00000 0.04990 -1.55165 D39 0.49154 0.01197 -0.00777 0.00000 -0.00232 0.48922 D40 2.73600 0.03189 0.03498 0.00000 0.03923 2.77523 D41 -0.02006 -0.01991 -0.07463 0.00000 -0.07483 -0.09489 D42 2.07303 -0.04599 -0.12589 0.00000 -0.12705 1.94598 D43 -1.96570 -0.02607 -0.08314 0.00000 -0.08550 -2.05120 D44 -1.60106 0.03451 0.05015 0.00000 0.05127 -1.54979 D45 2.67070 0.01805 0.01475 0.00000 0.01748 2.68818 D46 0.38272 0.03055 0.04222 0.00000 0.04430 0.42703 D47 1.53177 -0.02658 -0.02302 0.00000 -0.02922 1.50255 D48 -0.47965 -0.04303 -0.05842 0.00000 -0.06302 -0.54267 D49 -2.76763 -0.03053 -0.03095 0.00000 -0.03619 -2.80382 D50 0.00715 0.03516 0.06817 0.00000 0.06960 0.07675 D51 -2.00427 0.01871 0.03277 0.00000 0.03580 -1.96847 D52 1.99094 0.03121 0.06024 0.00000 0.06263 2.05357 D53 0.00049 -0.01059 -0.03940 0.00000 -0.03994 -0.03944 D54 2.12881 0.00414 0.02276 0.00000 0.02125 2.15006 D55 -2.00813 -0.00541 -0.01376 0.00000 -0.01529 -2.02342 D56 -2.11115 -0.01762 -0.07139 0.00000 -0.06985 -2.18100 D57 0.01716 -0.00289 -0.00924 0.00000 -0.00866 0.00851 D58 2.16341 -0.01243 -0.04576 0.00000 -0.04520 2.11821 D59 1.94174 -0.00482 -0.02759 0.00000 -0.02724 1.91450 D60 -2.21313 0.00991 0.03457 0.00000 0.03395 -2.17918 D61 -0.06688 0.00036 -0.00195 0.00000 -0.00259 -0.06947 D62 -1.47428 -0.01083 -0.02518 0.00000 -0.02207 -1.49635 D63 0.35449 -0.00160 -0.00879 0.00000 -0.00919 0.34531 D64 2.57558 -0.02291 -0.06171 0.00000 -0.05970 2.51588 D65 1.40469 0.01142 0.03224 0.00000 0.02809 1.43277 D66 -0.40037 0.00467 0.01843 0.00000 0.01960 -0.38077 D67 -2.53950 0.01481 0.03741 0.00000 0.03419 -2.50531 D68 0.07420 0.01658 0.03299 0.00000 0.03353 0.10773 D69 2.05042 0.00971 0.01390 0.00000 0.01442 2.06483 D70 -1.92249 0.00911 0.02739 0.00000 0.02772 -1.89477 D71 -1.95470 0.00966 0.02305 0.00000 0.02315 -1.93154 D72 0.02152 0.00279 0.00396 0.00000 0.00404 0.02556 D73 2.33180 0.00219 0.01745 0.00000 0.01734 2.34914 D74 2.07870 0.00663 0.00959 0.00000 0.01044 2.08914 D75 -2.22827 -0.00025 -0.00950 0.00000 -0.00867 -2.23694 D76 0.08201 -0.00084 0.00399 0.00000 0.00463 0.08664 D77 -0.65422 0.00137 0.03789 0.00000 0.03858 -0.61564 D78 1.45325 -0.00036 0.01130 0.00000 0.01186 1.46511 D79 -2.76258 0.00883 0.04209 0.00000 0.04222 -2.72036 D80 0.70794 -0.00269 -0.04292 0.00000 -0.04451 0.66343 D81 -1.39482 0.00198 -0.00712 0.00000 -0.00760 -1.40243 D82 2.81532 -0.01034 -0.04826 0.00000 -0.04912 2.76620 Item Value Threshold Converged? Maximum Force 0.168339 0.000450 NO RMS Force 0.034838 0.000300 NO Maximum Displacement 0.508146 0.001800 NO RMS Displacement 0.103300 0.001200 NO Predicted change in Energy=-1.596485D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.558899 -0.329082 0.337861 2 6 0 -3.749935 1.259836 0.361594 3 6 0 -2.266008 1.545534 0.200272 4 6 0 -2.058385 -0.344827 0.193687 5 6 0 -1.165174 -0.296508 -1.135452 6 6 0 -1.239360 1.394386 -1.185984 7 6 0 -1.370681 1.332502 1.838722 8 6 0 -1.367421 -0.266168 1.860121 9 8 0 0.161112 -0.774192 -1.090898 10 8 0 0.155678 1.738399 -1.175549 11 6 0 0.836681 0.536167 -0.590400 12 1 0 -0.394178 -0.715833 1.859704 13 1 0 -2.046665 -0.636246 2.600723 14 1 0 -0.372327 1.723342 1.801325 15 1 0 -1.975657 1.760718 2.612225 16 1 0 -4.275573 -1.103006 0.403460 17 1 0 -4.630115 1.857202 0.464663 18 1 0 -2.281260 2.698026 0.195613 19 1 0 -1.978469 0.752634 0.156914 20 1 0 -1.720126 -0.719637 -1.970502 21 1 0 -1.754294 1.781159 -2.056435 22 1 0 0.743453 0.564424 0.479870 23 1 0 1.875107 0.534647 -0.880432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.600537 0.000000 3 C 2.281378 1.519766 0.000000 4 C 1.507506 2.337622 1.901740 0.000000 5 C 2.810984 3.368137 2.527670 1.602114 0.000000 6 C 3.266911 2.952303 1.731635 2.366253 1.693274 7 C 3.130773 2.801435 1.879231 2.447961 3.397296 8 C 2.669046 3.201663 2.616261 1.805719 3.002546 9 O 4.009733 4.641476 3.597105 2.600131 1.410391 10 O 4.512535 4.224411 2.791889 3.334173 2.426336 11 C 4.575090 4.739941 3.357181 3.126076 2.235588 12 H 3.532852 4.172375 3.372128 2.383873 3.121094 13 H 2.738932 3.392633 3.251222 2.424642 3.853758 14 H 4.063054 3.700797 2.486165 3.115223 3.651446 15 H 3.470828 2.909344 2.438878 3.207723 4.351338 16 H 1.056827 2.420965 3.330826 2.352608 3.562762 17 H 2.437913 1.068730 2.399174 3.396491 4.382311 18 H 3.288766 2.062267 1.152602 3.051004 3.461880 19 H 1.923697 1.853980 0.844542 1.100980 1.852662 20 H 2.976938 3.671118 3.184532 2.222299 1.088263 21 H 3.666384 3.178243 2.325962 3.110520 2.347759 22 H 4.396448 4.548420 3.177674 2.959550 2.644490 23 H 5.635484 5.806000 4.397573 4.171279 3.162145 6 7 8 9 10 6 C 0.000000 7 C 3.028188 0.000000 8 C 3.471684 1.598817 0.000000 9 O 2.583233 3.920106 3.361996 0.000000 10 O 1.436866 3.402992 3.943781 2.514023 0.000000 11 C 2.324049 3.377460 3.392176 1.556899 1.500509 12 H 3.800470 2.269290 1.072101 3.002967 3.941872 13 H 4.371997 2.216657 1.070898 4.303647 4.974885 14 H 3.127934 1.072784 2.225268 3.858392 3.023374 15 H 3.886222 1.071294 2.245858 4.970379 4.346300 16 H 4.240506 4.053403 3.358498 4.693123 5.495711 17 H 3.799481 3.575927 4.135357 5.683296 5.060456 18 H 2.166528 2.322416 3.520246 4.435830 2.956287 19 H 1.661777 1.879929 2.076596 2.909646 2.702179 20 H 2.305579 4.340918 3.873461 2.077434 3.192574 21 H 1.082791 3.939632 4.436285 3.336294 2.103754 22 H 2.719458 2.627924 2.655327 2.144372 2.112844 23 H 3.245368 4.308772 4.320407 2.166826 2.119564 11 12 13 14 15 11 C 0.000000 12 H 3.014221 0.000000 13 H 4.457746 1.812776 0.000000 14 H 2.931114 2.439971 3.001683 0.000000 15 H 4.434589 3.033260 2.398043 1.797116 0.000000 16 H 5.459835 4.163626 3.164469 5.017729 4.285927 17 H 5.722250 5.148768 4.177828 4.464677 3.415769 18 H 3.874662 4.240838 4.117883 2.678123 2.609972 19 H 2.920686 2.750612 2.811733 2.495206 2.654203 20 H 3.165279 4.053225 4.583632 4.691629 5.217168 21 H 3.226827 4.839528 5.255326 4.098229 4.673950 22 H 1.074694 2.199364 3.704644 2.081897 3.656722 23 H 1.078169 3.771166 5.373055 3.695372 5.341375 16 17 18 19 20 16 H 0.000000 17 H 2.981992 0.000000 18 H 4.297480 2.509281 0.000000 19 H 2.963254 2.888945 1.969196 0.000000 20 H 3.508985 4.586737 4.085014 2.600042 0.000000 21 H 4.552619 3.825188 2.487983 2.450925 2.502505 22 H 5.289309 5.526910 3.712404 2.747469 3.704370 23 H 6.493162 6.773208 4.807647 3.996705 3.960704 21 22 23 21 H 0.000000 22 H 3.761918 0.000000 23 H 4.013643 1.769731 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.061211 -0.349939 1.158552 2 6 0 -2.283440 -1.020444 -0.277678 3 6 0 -0.918410 -0.603371 -0.799627 4 6 0 -0.681739 0.203214 0.906252 5 6 0 0.745229 -0.498782 1.100500 6 6 0 0.658361 -1.216693 -0.430590 7 6 0 -0.932138 1.204142 -1.313647 8 6 0 -0.895447 1.831881 0.156323 9 8 0 1.893357 0.306406 1.251090 10 8 0 1.860345 -0.721749 -1.042840 11 6 0 2.201696 0.512629 -0.260973 12 1 0 -0.034015 2.433619 0.369041 13 1 0 -1.839375 2.273384 0.403098 14 1 0 -0.054032 1.466832 -1.871133 15 1 0 -1.849492 1.401162 -1.830674 16 1 0 -2.696825 -0.319136 2.002311 17 1 0 -3.117953 -1.553915 -0.679153 18 1 0 -0.961372 -1.052882 -1.860091 19 1 0 -0.624492 -0.209279 -0.112929 20 1 0 0.680935 -1.261137 1.874450 21 1 0 0.623818 -2.298559 -0.402175 22 1 0 1.596739 1.329421 -0.610035 23 1 0 3.249043 0.737419 -0.383375 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8485963 1.0029154 0.9870513 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 380.5373520967 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\WLT_exercise 2_exo product_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998271 0.057635 -0.007960 -0.008378 Ang= 6.74 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.474630128481 A.U. after 18 cycles NFock= 17 Conv=0.51D-08 -V/T= 1.0128 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 -0.001093286 0.125271435 -0.010423831 2 6 0.012752501 -0.166055783 -0.010362437 3 6 -0.067812745 0.356330395 0.055986034 4 6 0.008710507 -0.163481620 0.052363786 5 6 -0.045244529 -0.004380801 0.015380388 6 6 0.028681629 -0.040940272 -0.039024470 7 6 -0.012966478 -0.047166719 -0.012289991 8 6 -0.023043326 0.044606875 -0.070785743 9 8 0.002697083 0.079623548 0.019635976 10 8 -0.014541164 -0.042946208 0.017941345 11 6 -0.007491601 -0.008447475 -0.018064642 12 1 0.001675237 -0.003171602 -0.000996061 13 1 -0.004091155 -0.007988006 -0.001932545 14 1 -0.000536375 0.006929477 -0.005766410 15 1 -0.003049035 0.003862854 -0.000649466 16 1 0.002716261 0.004085673 0.001497800 17 1 0.011666159 -0.006701608 -0.000683672 18 1 0.011122424 -0.008486467 0.002805672 19 1 0.092656006 -0.119267984 0.013227528 20 1 0.005077384 -0.006688118 -0.003843235 21 1 0.007185472 0.006556632 -0.000961891 22 1 -0.005834175 -0.001233605 0.009433418 23 1 0.000763207 -0.000310621 -0.012487555 ------------------------------------------------------------------- Cartesian Forces: Max 0.356330395 RMS 0.061139237 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.112602864 RMS 0.022783636 Search for a local minimum. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 ITU= 0 1 0 0 Use linear search instead of GDIIS. Linear search step of 1.096 exceeds DXMaxT= 0.505 scaled by 0.920 Quartic linear search produced a step of 1.68322. Iteration 1 RMS(Cart)= 0.15525219 RMS(Int)= 0.02746952 Iteration 2 RMS(Cart)= 0.03308956 RMS(Int)= 0.00777243 Iteration 3 RMS(Cart)= 0.00300337 RMS(Int)= 0.00736138 Iteration 4 RMS(Cart)= 0.00002231 RMS(Int)= 0.00736137 Iteration 5 RMS(Cart)= 0.00000029 RMS(Int)= 0.00736137 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.02458 -0.01589 -0.00120 0.00000 -0.01784 3.00673 R2 2.84877 0.00382 0.22111 0.00000 0.21566 3.06444 R3 1.99711 -0.00474 -0.02678 0.00000 -0.02678 1.97033 R4 2.87194 -0.00064 0.48420 0.00000 0.48405 3.35599 R5 2.01961 -0.01342 -0.00319 0.00000 -0.00319 2.01642 R6 3.27232 0.03781 0.28650 0.00000 0.28585 3.55816 R7 3.55123 -0.02064 -0.10210 0.00000 -0.09235 3.45889 R8 2.17810 -0.00864 0.16566 0.00000 0.16566 2.34377 R9 3.02756 -0.03000 0.04558 0.00000 0.04497 3.07253 R10 3.41232 -0.06754 -0.29456 0.00000 -0.29721 3.11510 R11 2.08055 -0.11260 0.33362 0.00000 0.33362 2.41417 R12 3.19982 0.05686 0.14501 0.00000 0.14616 3.34599 R13 2.66525 -0.02315 -0.07320 0.00000 -0.07051 2.59474 R14 2.05652 0.00296 0.03676 0.00000 0.03676 2.09328 R15 2.71528 -0.02589 -0.04750 0.00000 -0.04791 2.66737 R16 2.04618 -0.00030 0.02558 0.00000 0.02558 2.07176 R17 3.02133 0.03566 -0.05133 0.00000 -0.03029 2.99104 R18 2.02727 0.00223 0.00559 0.00000 0.00559 2.03286 R19 2.02445 0.00280 0.00256 0.00000 0.00256 2.02701 R20 2.02598 0.00285 0.00417 0.00000 0.00417 2.03015 R21 2.02370 0.00402 0.00175 0.00000 0.00175 2.02545 R22 2.94211 -0.02742 -0.20068 0.00000 -0.20501 2.73710 R23 2.83555 -0.01690 -0.15220 0.00000 -0.15772 2.67783 R24 2.03088 0.00987 0.00958 0.00000 0.00958 2.04045 R25 2.03744 0.00409 0.01655 0.00000 0.01655 2.05399 A1 1.70176 0.03428 0.20955 0.00000 0.21087 1.91263 A2 2.27199 -0.01805 -0.12527 0.00000 -0.12597 2.14602 A3 2.30943 -0.01623 -0.08428 0.00000 -0.08492 2.22451 A4 1.63936 0.02132 -0.07144 0.00000 -0.06992 1.56944 A5 2.28448 -0.00968 -0.00482 0.00000 -0.00574 2.27874 A6 2.35932 -0.01165 0.07623 0.00000 0.07549 2.43481 A7 2.27505 -0.04015 -0.06686 0.00000 -0.06743 2.20762 A8 1.92980 0.01197 -0.02655 0.00000 -0.04275 1.88705 A9 1.74719 0.03108 0.14528 0.00000 0.14462 1.89181 A10 1.98845 -0.00163 0.00864 0.00000 -0.02431 1.96414 A11 1.66281 0.02166 0.05635 0.00000 0.06032 1.72313 A12 1.69429 0.01296 0.01195 0.00000 0.02058 1.71487 A13 2.25746 -0.03666 -0.11797 0.00000 -0.10416 2.15330 A14 1.86728 0.00636 -0.04005 0.00000 -0.04810 1.81919 A15 1.63588 0.01295 0.06940 0.00000 0.06118 1.69705 A16 2.15432 0.02598 0.15117 0.00000 0.13101 2.28533 A17 1.47240 -0.02902 -0.06773 0.00000 -0.04232 1.43008 A18 1.53041 -0.02432 -0.13018 0.00000 -0.11683 1.41359 A19 1.60125 0.01770 0.05516 0.00000 0.05129 1.65254 A20 2.08042 -0.00464 0.04846 0.00000 0.05286 2.13328 A21 1.91830 0.00261 -0.00009 0.00000 0.00014 1.91844 A22 1.96098 -0.01971 -0.11644 0.00000 -0.11905 1.84193 A23 1.92093 -0.00820 -0.00359 0.00000 0.00177 1.92270 A24 1.95205 0.01101 0.01734 0.00000 0.00827 1.96032 A25 1.66016 0.00750 0.02852 0.00000 0.02849 1.68866 A26 2.15185 0.00508 0.11057 0.00000 0.11067 2.26252 A27 1.90755 -0.00550 -0.05890 0.00000 -0.05707 1.85049 A28 1.76841 -0.01151 -0.09265 0.00000 -0.09418 1.67423 A29 1.98398 0.00069 0.03646 0.00000 0.04201 2.02598 A30 1.96279 0.00358 -0.01760 0.00000 -0.01923 1.94357 A31 1.69712 0.00829 0.06676 0.00000 0.07908 1.77621 A32 1.95162 0.00023 -0.00973 0.00000 -0.01254 1.93907 A33 1.89142 -0.01076 -0.06876 0.00000 -0.07521 1.81620 A34 1.94213 0.00201 -0.01465 0.00000 -0.02159 1.92054 A35 1.97270 -0.00099 0.01539 0.00000 0.01934 1.99204 A36 1.98786 0.00161 0.01518 0.00000 0.01531 2.00317 A37 1.60123 0.02284 0.07123 0.00000 0.07107 1.67229 A38 1.90577 -0.01451 -0.06691 0.00000 -0.07101 1.83476 A39 1.96110 -0.00212 -0.01279 0.00000 -0.01079 1.95031 A40 2.00560 0.00948 0.03693 0.00000 0.03872 2.04432 A41 1.93212 -0.01636 -0.03807 0.00000 -0.03598 1.89613 A42 2.01652 0.00380 0.01687 0.00000 0.01467 2.03119 A43 1.70434 0.01700 0.17823 0.00000 0.18366 1.88799 A44 1.82517 0.01449 0.16841 0.00000 0.16896 1.99413 A45 1.93055 -0.00029 -0.08300 0.00000 -0.08398 1.84657 A46 1.88035 -0.00085 -0.01495 0.00000 -0.01921 1.86115 A47 1.90738 -0.00412 0.02263 0.00000 0.02534 1.93272 A48 1.90490 0.00254 0.01236 0.00000 0.00776 1.91266 A49 1.91065 -0.00530 0.02522 0.00000 0.02661 1.93725 A50 1.92995 0.00818 0.03914 0.00000 0.03816 1.96811 D1 0.01297 -0.00301 0.01428 0.00000 0.01438 0.02735 D2 -3.12126 -0.00108 0.02011 0.00000 0.02540 -3.09586 D3 -3.12786 -0.00164 0.01230 0.00000 0.00637 -3.12150 D4 0.02109 0.00029 0.01813 0.00000 0.01739 0.03848 D5 -1.52659 0.02697 0.06922 0.00000 0.04740 -1.47919 D6 1.51866 -0.02131 -0.07508 0.00000 -0.07305 1.44561 D7 -0.02974 -0.00014 0.04151 0.00000 0.03555 0.00582 D8 1.61422 0.02555 0.07119 0.00000 0.05585 1.67007 D9 -1.62371 -0.02273 -0.07311 0.00000 -0.06460 -1.68831 D10 3.11107 -0.00156 0.04348 0.00000 0.04400 -3.12811 D11 1.28596 -0.03647 -0.13820 0.00000 -0.12506 1.16090 D12 -1.37628 0.03568 0.12121 0.00000 0.12791 -1.24837 D13 3.13421 0.00530 0.05327 0.00000 0.05848 -3.09049 D14 -1.86353 -0.03851 -0.14476 0.00000 -0.13867 -2.00220 D15 1.75742 0.03363 0.11464 0.00000 0.11429 1.87171 D16 -0.01528 0.00326 0.04670 0.00000 0.04487 0.02959 D17 -1.29610 0.04388 0.15286 0.00000 0.13879 -1.15731 D18 3.11719 0.05120 0.21395 0.00000 0.20266 -2.96334 D19 0.75100 0.04639 0.18970 0.00000 0.17988 0.93088 D20 1.35348 -0.02772 -0.11890 0.00000 -0.12789 1.22559 D21 -0.51642 -0.02040 -0.05780 0.00000 -0.06402 -0.58044 D22 -2.88261 -0.02521 -0.08205 0.00000 -0.08680 -2.96941 D23 3.10148 -0.00353 -0.07853 0.00000 -0.08229 3.01919 D24 1.23159 0.00379 -0.01743 0.00000 -0.01842 1.21316 D25 -1.13461 -0.00102 -0.04168 0.00000 -0.04120 -1.17581 D26 1.31871 -0.04037 -0.10702 0.00000 -0.10180 1.21690 D27 -2.93268 -0.03379 -0.09303 0.00000 -0.08979 -3.02247 D28 -0.72745 -0.03954 -0.13358 0.00000 -0.13025 -0.85770 D29 -1.42818 0.03136 0.12049 0.00000 0.12467 -1.30352 D30 0.60362 0.03793 0.13448 0.00000 0.13668 0.74029 D31 2.80884 0.03219 0.09393 0.00000 0.09622 2.90507 D32 3.12718 0.00153 0.05097 0.00000 0.05350 -3.10250 D33 -1.12421 0.00810 0.06495 0.00000 0.06551 -1.05869 D34 1.08102 0.00236 0.02441 0.00000 0.02506 1.10608 D35 1.47948 -0.03442 -0.08269 0.00000 -0.06880 1.41068 D36 -2.76283 -0.04795 -0.17058 0.00000 -0.16061 -2.92345 D37 -0.47683 -0.03318 -0.10064 0.00000 -0.09211 -0.56894 D38 -1.55165 0.02268 0.08399 0.00000 0.10037 -1.45128 D39 0.48922 0.00915 -0.00390 0.00000 0.00856 0.49778 D40 2.77523 0.02392 0.06603 0.00000 0.07706 2.85229 D41 -0.09489 -0.03094 -0.12596 0.00000 -0.12424 -0.21913 D42 1.94598 -0.04447 -0.21385 0.00000 -0.21605 1.72993 D43 -2.05120 -0.02970 -0.14392 0.00000 -0.14755 -2.19875 D44 -1.54979 0.03251 0.08630 0.00000 0.08623 -1.46356 D45 2.68818 0.01607 0.02942 0.00000 0.03433 2.72251 D46 0.42703 0.02457 0.07457 0.00000 0.07706 0.50409 D47 1.50255 -0.01642 -0.04919 0.00000 -0.06459 1.43795 D48 -0.54267 -0.03287 -0.10608 0.00000 -0.11649 -0.65916 D49 -2.80382 -0.02437 -0.06092 0.00000 -0.07376 -2.87759 D50 0.07675 0.03852 0.11715 0.00000 0.12194 0.19869 D51 -1.96847 0.02208 0.06027 0.00000 0.07005 -1.89842 D52 2.05357 0.03058 0.10542 0.00000 0.11277 2.16634 D53 -0.03944 -0.00994 -0.06722 0.00000 -0.06549 -0.10494 D54 2.15006 -0.00518 0.03578 0.00000 0.03404 2.18411 D55 -2.02342 -0.00780 -0.02574 0.00000 -0.02859 -2.05201 D56 -2.18100 -0.00781 -0.11757 0.00000 -0.11118 -2.29218 D57 0.00851 -0.00306 -0.01457 0.00000 -0.01164 -0.00313 D58 2.11821 -0.00568 -0.07608 0.00000 -0.07428 2.04394 D59 1.91450 -0.00141 -0.04585 0.00000 -0.04342 1.87108 D60 -2.17918 0.00335 0.05715 0.00000 0.05611 -2.12306 D61 -0.06947 0.00073 -0.00436 0.00000 -0.00652 -0.07599 D62 -1.49635 -0.00391 -0.03715 0.00000 -0.02613 -1.52248 D63 0.34531 0.00245 -0.01546 0.00000 -0.01796 0.32735 D64 2.51588 -0.01503 -0.10050 0.00000 -0.09317 2.42270 D65 1.43277 0.00557 0.04728 0.00000 0.03572 1.46849 D66 -0.38077 0.00266 0.03299 0.00000 0.03664 -0.34413 D67 -2.50531 0.00710 0.05755 0.00000 0.04917 -2.45614 D68 0.10773 0.01179 0.05644 0.00000 0.05677 0.16450 D69 2.06483 0.00931 0.02427 0.00000 0.02470 2.08953 D70 -1.89477 0.00767 0.04665 0.00000 0.04692 -1.84785 D71 -1.93154 0.00669 0.03897 0.00000 0.03887 -1.89267 D72 0.02556 0.00422 0.00680 0.00000 0.00679 0.03235 D73 2.34914 0.00258 0.02919 0.00000 0.02901 2.37815 D74 2.08914 0.00357 0.01757 0.00000 0.02011 2.10925 D75 -2.23694 0.00109 -0.01460 0.00000 -0.01196 -2.24890 D76 0.08664 -0.00055 0.00779 0.00000 0.01025 0.09689 D77 -0.61564 -0.00398 0.06494 0.00000 0.06761 -0.54803 D78 1.46511 -0.00158 0.01997 0.00000 0.02239 1.48750 D79 -2.72036 0.00542 0.07106 0.00000 0.07179 -2.64857 D80 0.66343 0.00190 -0.07493 0.00000 -0.08018 0.58325 D81 -1.40243 0.00155 -0.01280 0.00000 -0.01471 -1.41714 D82 2.76620 -0.00681 -0.08268 0.00000 -0.08537 2.68083 Item Value Threshold Converged? Maximum Force 0.112603 0.000450 NO RMS Force 0.022784 0.000300 NO Maximum Displacement 0.772949 0.001800 NO RMS Displacement 0.161313 0.001200 NO Predicted change in Energy=-3.832173D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.573303 -0.304041 0.369402 2 6 0 -4.002851 1.227799 0.392547 3 6 0 -2.295724 1.705606 0.286346 4 6 0 -1.956456 -0.414407 0.311899 5 6 0 -1.103749 -0.344294 -1.070697 6 6 0 -1.142723 1.422813 -1.175133 7 6 0 -1.498971 1.331437 1.891156 8 6 0 -1.483007 -0.251248 1.882434 9 8 0 0.224561 -0.686971 -1.129964 10 8 0 0.255424 1.594344 -1.265265 11 6 0 1.008787 0.486329 -0.803996 12 1 0 -0.523751 -0.731815 1.937384 13 1 0 -2.232565 -0.605158 2.561931 14 1 0 -0.492517 1.710059 1.921460 15 1 0 -2.162240 1.759374 2.617460 16 1 0 -4.261737 -1.086656 0.395893 17 1 0 -4.968067 1.676738 0.465967 18 1 0 -2.231628 2.943055 0.339948 19 1 0 -1.709368 0.838986 0.317137 20 1 0 -1.690185 -0.788735 -1.898709 21 1 0 -1.653708 1.842810 -2.049451 22 1 0 1.080810 0.520631 0.272815 23 1 0 1.980473 0.446821 -1.289459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.591095 0.000000 3 C 2.382811 1.775912 0.000000 4 C 1.621629 2.625086 2.147139 0.000000 5 C 2.859056 3.607957 2.732116 1.625914 0.000000 6 C 3.357877 3.267413 1.882898 2.499760 1.770619 7 C 3.048503 2.919929 1.830364 2.398190 3.425908 8 C 2.580967 3.279781 2.652788 1.648440 2.978838 9 O 4.101037 4.884199 3.752625 2.628706 1.373080 10 O 4.575495 4.584278 2.988014 3.378600 2.375611 11 C 4.795528 5.205575 3.687177 3.293814 2.285579 12 H 3.455621 4.281442 3.436107 2.189884 3.087899 13 H 2.587553 3.346622 3.243749 2.274922 3.812908 14 H 3.994586 3.859092 2.434167 3.040913 3.680621 15 H 3.361925 2.936096 2.335551 3.175418 4.375879 16 H 1.042655 2.328891 3.416714 2.402769 3.560180 17 H 2.424496 1.067042 2.678529 3.669663 4.623728 18 H 3.513488 2.466192 1.240267 3.368836 3.750826 19 H 2.187120 2.327429 1.046800 1.277526 1.921720 20 H 2.987539 3.829450 3.370887 2.257833 1.107718 21 H 3.760939 3.443845 2.426305 3.280649 2.458421 22 H 4.727597 5.134007 3.578453 3.178176 2.706551 23 H 5.844659 6.264123 4.727955 4.336527 3.191574 6 7 8 9 10 6 C 0.000000 7 C 3.088267 0.000000 8 C 3.502426 1.582789 0.000000 9 O 2.514497 4.021405 3.490012 0.000000 10 O 1.411510 3.620776 4.041826 2.285532 0.000000 11 C 2.375656 3.777156 3.737641 1.448412 1.417047 12 H 3.835794 2.282586 1.074307 3.157627 4.034240 13 H 4.389314 2.176810 1.071824 4.435567 5.067083 14 H 3.177132 1.075743 2.197570 3.946029 3.275366 15 H 3.941630 1.072647 2.245934 5.071943 4.576886 16 H 4.300443 3.964323 3.260223 4.755509 5.509261 17 H 4.170245 3.766301 4.227193 5.924315 5.503528 18 H 2.406724 2.353794 3.625365 4.622834 3.252869 19 H 1.699651 1.662621 1.920938 2.857049 2.633433 20 H 2.390444 4.346811 3.824769 2.065811 3.140973 21 H 1.096328 3.976661 4.458020 3.282246 2.078814 22 H 2.802603 3.151461 3.124072 2.039425 2.049344 23 H 3.274139 4.796393 4.748041 2.096223 2.072001 11 12 13 14 15 11 C 0.000000 12 H 3.368637 0.000000 13 H 4.798664 1.823772 0.000000 14 H 3.343582 2.442125 2.966176 0.000000 15 H 4.835537 3.058295 2.366229 1.809647 0.000000 16 H 5.629604 4.058897 3.006842 4.935178 4.176497 17 H 6.225164 5.264802 4.133170 4.706391 3.536724 18 H 4.224263 4.355837 4.186530 2.654424 2.567679 19 H 2.961363 2.549177 2.719998 2.193933 2.518668 20 H 3.179408 4.009915 4.497243 4.719329 5.206868 21 H 3.237295 4.878560 5.252854 4.139338 4.695277 22 H 1.079762 2.629454 4.181616 2.570628 4.189178 23 H 1.086927 4.251216 5.804271 4.245168 5.843704 16 17 18 19 20 16 H 0.000000 17 H 2.853096 0.000000 18 H 4.512543 3.017870 0.000000 19 H 3.198263 3.367952 2.168037 0.000000 20 H 3.459312 4.734423 4.385317 2.749513 0.000000 21 H 4.622045 4.164119 2.693280 2.571284 2.636111 22 H 5.580442 6.161396 4.104252 2.808631 3.756111 23 H 6.645085 7.271618 5.160227 4.043498 3.920653 21 22 23 21 H 0.000000 22 H 3.823436 0.000000 23 H 3.966566 1.804312 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.067699 -0.006464 1.227552 2 6 0 -2.518984 -1.116481 0.180755 3 6 0 -1.012536 -0.869672 -0.726748 4 6 0 -0.637318 0.612951 0.780319 5 6 0 0.790003 -0.065574 1.162362 6 6 0 0.729573 -1.269400 -0.134651 7 6 0 -1.113017 0.753845 -1.565992 8 6 0 -1.023931 1.755264 -0.343516 9 8 0 1.982451 0.594561 0.996119 10 8 0 1.974794 -0.930323 -0.706329 11 6 0 2.443660 0.360417 -0.356789 12 1 0 -0.201407 2.446291 -0.335223 13 1 0 -1.996555 2.170529 -0.169257 14 1 0 -0.275853 0.901505 -2.225215 15 1 0 -2.069632 0.737746 -2.050967 16 1 0 -2.640572 0.256165 2.058198 17 1 0 -3.409669 -1.701951 0.130912 18 1 0 -1.039523 -1.592792 -1.734037 19 1 0 -0.482684 -0.086659 -0.277371 20 1 0 0.718954 -0.563676 2.149219 21 1 0 0.708203 -2.318701 0.182279 22 1 0 1.963882 1.100716 -0.979411 23 1 0 3.528392 0.407599 -0.407186 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9081879 0.9118251 0.8898759 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 374.4100160108 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\WLT_exercise 2_exo product_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.988600 0.150195 -0.009896 -0.003732 Ang= 17.32 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.395108719389 A.U. after 18 cycles NFock= 17 Conv=0.39D-08 -V/T= 1.0107 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 0.020797227 0.146030360 -0.014012709 2 6 0.153307178 -0.163540766 -0.016551561 3 6 -0.086183076 0.189009817 0.044462590 4 6 -0.047041534 -0.037361899 0.009530784 5 6 -0.082644547 0.025920734 0.039603551 6 6 -0.004608822 -0.063305404 -0.020504465 7 6 -0.015253902 -0.012107131 -0.003127122 8 6 -0.013363576 0.015168194 -0.067325303 9 8 0.009894196 -0.004877589 -0.000815650 10 8 -0.018477762 0.036172024 -0.003871642 11 6 -0.005701312 -0.008447025 0.014948657 12 1 0.007004887 -0.000352688 0.009676270 13 1 -0.002814265 -0.010922199 0.005126691 14 1 0.000944215 0.008582925 -0.002038799 15 1 -0.000794713 0.002534203 0.005198938 16 1 0.000839915 -0.006101961 0.001574108 17 1 0.022170703 0.000839296 -0.001737873 18 1 -0.005262028 -0.060976909 -0.007820616 19 1 0.045537176 -0.059989579 -0.010905258 20 1 0.010080109 -0.000548519 0.005446742 21 1 0.009538760 0.001996737 0.008427710 22 1 0.003359029 0.001761322 0.014093178 23 1 -0.001327858 0.000516058 -0.009378221 ------------------------------------------------------------------- Cartesian Forces: Max 0.189009817 RMS 0.047152771 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.116838863 RMS 0.020411794 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 ITU= 0 0 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00375 0.00710 0.00762 0.01356 0.02280 Eigenvalues --- 0.02613 0.02732 0.02996 0.03237 0.03315 Eigenvalues --- 0.03418 0.04299 0.04609 0.05108 0.05139 Eigenvalues --- 0.05213 0.05545 0.05723 0.06282 0.06429 Eigenvalues --- 0.06581 0.06741 0.06848 0.07023 0.07532 Eigenvalues --- 0.07869 0.09060 0.09172 0.09749 0.10296 Eigenvalues --- 0.11108 0.11532 0.11742 0.13750 0.15614 Eigenvalues --- 0.15996 0.16047 0.17540 0.18115 0.19600 Eigenvalues --- 0.20904 0.21945 0.22866 0.23760 0.24743 Eigenvalues --- 0.26723 0.30959 0.34082 0.35017 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37381 0.37547 Eigenvalues --- 0.41390 0.44045 7.05525 RFO step: Lambda=-1.58815126D-01 EMin= 3.74729836D-03 Quartic linear search produced a step of -0.15366. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.922 Iteration 1 RMS(Cart)= 0.06958558 RMS(Int)= 0.00811605 Iteration 2 RMS(Cart)= 0.00981384 RMS(Int)= 0.00146560 Iteration 3 RMS(Cart)= 0.00005283 RMS(Int)= 0.00146471 Iteration 4 RMS(Cart)= 0.00000016 RMS(Int)= 0.00146471 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.00673 -0.11684 0.00274 -0.28816 -0.28006 2.72667 R2 3.06444 -0.06804 -0.03314 -0.10138 -0.13584 2.92860 R3 1.97033 0.00407 0.00412 0.00617 0.01028 1.98061 R4 3.35599 -0.10867 -0.07438 -0.17720 -0.24767 3.10832 R5 2.01642 -0.01982 0.00049 -0.03116 -0.03067 1.98574 R6 3.55816 -0.01189 -0.04392 -0.03403 -0.07772 3.48044 R7 3.45889 -0.01425 0.01419 -0.04619 -0.03280 3.42609 R8 2.34377 -0.06145 -0.02546 -0.10443 -0.12989 2.21388 R9 3.07253 -0.06370 -0.00691 -0.12548 -0.13315 2.93939 R10 3.11510 -0.03528 0.04567 -0.14108 -0.09546 3.01964 R11 2.41417 -0.05009 -0.05126 0.03491 -0.01636 2.39782 R12 3.34599 0.00434 -0.02246 -0.03113 -0.05777 3.28822 R13 2.59474 0.00585 0.01083 0.01192 0.02205 2.61679 R14 2.09328 -0.00919 -0.00565 -0.01503 -0.02068 2.07260 R15 2.66737 -0.01930 0.00736 -0.02793 -0.02042 2.64695 R16 2.07176 -0.01040 -0.00393 -0.01669 -0.02062 2.05114 R17 2.99104 0.02301 0.00465 0.03062 0.03221 3.02325 R18 2.03286 0.00385 -0.00086 0.00496 0.00410 2.03696 R19 2.02701 0.00502 -0.00039 0.00713 0.00673 2.03374 R20 2.03015 0.00691 -0.00064 0.00915 0.00851 2.03865 R21 2.02545 0.00882 -0.00027 0.01247 0.01220 2.03765 R22 2.73710 0.01220 0.03150 0.00764 0.03992 2.77703 R23 2.67783 0.01845 0.02423 0.01930 0.04490 2.72273 R24 2.04045 0.01433 -0.00147 0.02128 0.01981 2.06027 R25 2.05399 0.00298 -0.00254 0.00336 0.00082 2.05481 A1 1.91263 0.00529 -0.03240 0.02289 -0.00966 1.90297 A2 2.14602 0.00186 0.01936 -0.00115 0.01828 2.16430 A3 2.22451 -0.00714 0.01305 -0.02172 -0.00860 2.21591 A4 1.56944 0.04366 0.01074 0.11276 0.12931 1.69875 A5 2.27874 -0.01146 0.00088 -0.03026 -0.03230 2.24644 A6 2.43481 -0.03222 -0.01160 -0.08242 -0.09692 2.33789 A7 2.20762 -0.04032 0.01036 -0.09800 -0.08724 2.12038 A8 1.88705 0.00173 0.00657 -0.00619 -0.00218 1.88486 A9 1.89181 0.02080 -0.02222 0.06357 0.04329 1.93510 A10 1.96414 0.01297 0.00373 0.00246 0.00712 1.97126 A11 1.72313 0.01360 -0.00927 0.04926 0.03945 1.76258 A12 1.71487 0.00584 -0.00316 0.04090 0.03568 1.75054 A13 2.15330 -0.02266 0.01600 -0.05645 -0.04075 2.11255 A14 1.81919 0.00519 0.00739 0.02264 0.02802 1.84720 A15 1.69705 0.01046 -0.00940 0.08134 0.06994 1.76699 A16 2.28533 0.01348 -0.02013 0.01761 -0.00045 2.28489 A17 1.43008 -0.01838 0.00650 -0.07348 -0.06711 1.36297 A18 1.41359 -0.00027 0.01795 -0.04430 -0.02691 1.38667 A19 1.65254 0.01284 -0.00788 0.03790 0.02955 1.68209 A20 2.13328 -0.00919 -0.00812 -0.03558 -0.04413 2.08915 A21 1.91844 0.00184 -0.00002 0.01592 0.01693 1.93537 A22 1.84193 -0.00426 0.01829 -0.01006 0.00989 1.85182 A23 1.92270 -0.00747 -0.00027 -0.02197 -0.02386 1.89884 A24 1.96032 0.00584 -0.00127 0.01331 0.01261 1.97293 A25 1.68866 -0.00734 -0.00438 0.00958 0.00573 1.69439 A26 2.26252 -0.01142 -0.01701 -0.04067 -0.05719 2.20533 A27 1.85049 0.00745 0.00877 0.01414 0.02156 1.87205 A28 1.67423 0.01706 0.01447 0.03476 0.05044 1.72467 A29 2.02598 -0.00413 -0.00645 -0.00887 -0.01654 2.00944 A30 1.94357 -0.00215 0.00295 -0.00475 -0.00194 1.94163 A31 1.77621 -0.01376 -0.01215 -0.00665 -0.02095 1.75525 A32 1.93907 0.00085 0.00193 -0.00950 -0.00632 1.93276 A33 1.81620 0.00509 0.01156 0.00295 0.01484 1.83104 A34 1.92054 0.01278 0.00332 0.02737 0.03218 1.95272 A35 1.99204 -0.00263 -0.00297 -0.00864 -0.01239 1.97965 A36 2.00317 -0.00408 -0.00235 -0.00778 -0.01024 1.99293 A37 1.67229 0.01494 -0.01092 0.04128 0.02925 1.70155 A38 1.83476 -0.00091 0.01091 0.00343 0.01407 1.84883 A39 1.95031 -0.00500 0.00166 -0.01680 -0.01434 1.93597 A40 2.04432 0.00635 -0.00595 0.01466 0.00959 2.05390 A41 1.89613 -0.01204 0.00553 -0.02424 -0.01993 1.87620 A42 2.03119 -0.00047 -0.00225 -0.00930 -0.01142 2.01977 A43 1.88799 -0.00927 -0.02822 -0.01411 -0.04467 1.84332 A44 1.99413 -0.01576 -0.02596 -0.03308 -0.06012 1.93401 A45 1.84657 0.00792 0.01290 0.00787 0.02077 1.86734 A46 1.86115 0.00314 0.00295 0.01420 0.01707 1.87822 A47 1.93272 -0.00652 -0.00389 -0.02015 -0.02417 1.90855 A48 1.91266 0.00330 -0.00119 0.01300 0.01163 1.92429 A49 1.93725 -0.01032 -0.00409 -0.02788 -0.03189 1.90536 A50 1.96811 0.00332 -0.00586 0.01432 0.00864 1.97675 D1 0.02735 -0.00616 -0.00221 -0.00596 -0.00779 0.01956 D2 -3.09586 -0.00515 -0.00390 -0.00890 -0.01203 -3.10788 D3 -3.12150 -0.00587 -0.00098 -0.00372 -0.00504 -3.12654 D4 0.03848 -0.00486 -0.00267 -0.00666 -0.00928 0.02920 D5 -1.47919 0.00814 -0.00728 0.03834 0.03201 -1.44718 D6 1.44561 -0.00600 0.01122 -0.02521 -0.01554 1.43007 D7 0.00582 -0.00871 -0.00546 -0.00090 -0.00845 -0.00264 D8 1.67007 0.00778 -0.00858 0.03585 0.02902 1.69909 D9 -1.68831 -0.00636 0.00993 -0.02770 -0.01853 -1.70684 D10 -3.12811 -0.00907 -0.00676 -0.00339 -0.01144 -3.13955 D11 1.16090 -0.01456 0.01922 -0.07278 -0.05064 1.11026 D12 -1.24837 0.01234 -0.01965 0.06045 0.04056 -1.20781 D13 -3.09049 -0.00406 -0.00899 -0.01091 -0.01917 -3.10966 D14 -2.00220 -0.01514 0.02131 -0.06783 -0.04447 -2.04667 D15 1.87171 0.01176 -0.01756 0.06540 0.04674 1.91845 D16 0.02959 -0.00463 -0.00689 -0.00596 -0.01300 0.01660 D17 -1.15731 0.02731 -0.02133 0.10045 0.08008 -1.07723 D18 -2.96334 0.01461 -0.03114 0.05856 0.02816 -2.93517 D19 0.93088 0.02215 -0.02764 0.09890 0.07107 1.00195 D20 1.22559 -0.00562 0.01965 -0.04291 -0.02086 1.20473 D21 -0.58044 -0.01832 0.00984 -0.08480 -0.07277 -0.65321 D22 -2.96941 -0.01078 0.01334 -0.04446 -0.02987 -2.99928 D23 3.01919 0.01039 0.01264 0.02585 0.04009 3.05929 D24 1.21316 -0.00231 0.00283 -0.01605 -0.01182 1.20134 D25 -1.17581 0.00523 0.00633 0.02429 0.03108 -1.14472 D26 1.21690 -0.03159 0.01564 -0.09731 -0.08424 1.13267 D27 -3.02247 -0.02389 0.01380 -0.07338 -0.06109 -3.08356 D28 -0.85770 -0.02511 0.02001 -0.08628 -0.06768 -0.92538 D29 -1.30352 0.01501 -0.01916 0.06134 0.04136 -1.26216 D30 0.74029 0.02272 -0.02100 0.08527 0.06450 0.80479 D31 2.90507 0.02149 -0.01479 0.07238 0.05791 2.96298 D32 -3.10250 -0.00595 -0.00822 -0.01275 -0.02186 -3.12436 D33 -1.05869 0.00175 -0.01007 0.01118 0.00128 -1.05741 D34 1.10608 0.00053 -0.00385 -0.00172 -0.00531 1.10078 D35 1.41068 -0.01576 0.01057 -0.05378 -0.04569 1.36499 D36 -2.92345 -0.01500 0.02468 -0.05125 -0.02873 -2.95218 D37 -0.56894 -0.01359 0.01415 -0.05003 -0.03712 -0.60606 D38 -1.45128 0.00564 -0.01542 0.03181 0.01375 -1.43753 D39 0.49778 0.00641 -0.00131 0.03433 0.03071 0.52849 D40 2.85229 0.00782 -0.01184 0.03556 0.02232 2.87461 D41 -0.21913 -0.01869 0.01909 -0.10948 -0.09249 -0.31162 D42 1.72993 -0.01792 0.03320 -0.10696 -0.07553 1.65440 D43 -2.19875 -0.01652 0.02267 -0.10573 -0.08392 -2.28267 D44 -1.46356 0.02055 -0.01325 0.05801 0.04829 -1.41527 D45 2.72251 0.00844 -0.00528 0.02601 0.02215 2.74466 D46 0.50409 0.01288 -0.01184 0.04601 0.03578 0.53987 D47 1.43795 -0.00168 0.00992 -0.02547 -0.01238 1.42558 D48 -0.65916 -0.01378 0.01790 -0.05746 -0.03851 -0.69767 D49 -2.87759 -0.00935 0.01133 -0.03747 -0.02488 -2.90247 D50 0.19869 0.03066 -0.01874 0.12893 0.11072 0.30942 D51 -1.89842 0.01856 -0.01076 0.09693 0.08459 -1.81383 D52 2.16634 0.02299 -0.01733 0.11693 0.09822 2.26456 D53 -0.10494 0.00068 0.01006 -0.00253 0.00574 -0.09920 D54 2.18411 -0.00869 -0.00523 -0.03371 -0.03895 2.14515 D55 -2.05201 -0.00242 0.00439 -0.02156 -0.01704 -2.06905 D56 -2.29218 0.00675 0.01708 0.02376 0.03844 -2.25374 D57 -0.00313 -0.00261 0.00179 -0.00742 -0.00625 -0.00938 D58 2.04394 0.00365 0.01141 0.00473 0.01567 2.05960 D59 1.87108 0.00643 0.00667 0.02594 0.03068 1.90175 D60 -2.12306 -0.00293 -0.00862 -0.00524 -0.01401 -2.13708 D61 -0.07599 0.00333 0.00100 0.00691 0.00790 -0.06809 D62 -1.52248 -0.00349 0.00401 -0.00508 -0.00148 -1.52396 D63 0.32735 0.00539 0.00276 0.01902 0.02180 0.34914 D64 2.42270 -0.00315 0.01432 -0.00666 0.00611 2.42881 D65 1.46849 0.00265 -0.00549 0.02834 0.02250 1.49100 D66 -0.34413 0.00101 -0.00563 -0.00234 -0.00810 -0.35223 D67 -2.45614 -0.00239 -0.00756 -0.00864 -0.01543 -2.47157 D68 0.16450 -0.00210 -0.00872 -0.00539 -0.01330 0.15121 D69 2.08953 0.00747 -0.00380 0.02708 0.02398 2.11352 D70 -1.84785 0.00033 -0.00721 0.00213 -0.00421 -1.85207 D71 -1.89267 -0.00136 -0.00597 -0.00274 -0.00844 -1.90111 D72 0.03235 0.00820 -0.00104 0.02973 0.02885 0.06120 D73 2.37815 0.00107 -0.00446 0.00478 0.00065 2.37880 D74 2.10925 -0.00495 -0.00309 -0.00915 -0.01242 2.09683 D75 -2.24890 0.00461 0.00184 0.02332 0.02486 -2.22405 D76 0.09689 -0.00253 -0.00158 -0.00163 -0.00334 0.09356 D77 -0.54803 -0.00874 -0.01039 -0.02735 -0.03758 -0.58561 D78 1.48750 0.00027 -0.00344 -0.00213 -0.00531 1.48219 D79 -2.64857 0.00246 -0.01103 0.01248 0.00149 -2.64708 D80 0.58325 0.00432 0.01232 0.01511 0.02770 0.61095 D81 -1.41714 -0.00503 0.00226 -0.01166 -0.00949 -1.42663 D82 2.68083 -0.00439 0.01312 -0.01972 -0.00633 2.67450 Item Value Threshold Converged? Maximum Force 0.116839 0.000450 NO RMS Force 0.020412 0.000300 NO Maximum Displacement 0.380701 0.001800 NO RMS Displacement 0.074182 0.001200 NO Predicted change in Energy=-1.180177D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.501758 -0.248335 0.344701 2 6 0 -3.822513 1.158385 0.358699 3 6 0 -2.280246 1.726020 0.289884 4 6 0 -1.961526 -0.415104 0.304815 5 6 0 -1.180339 -0.332561 -1.037711 6 6 0 -1.200189 1.402603 -1.166479 7 6 0 -1.472272 1.344998 1.867539 8 6 0 -1.466191 -0.253978 1.815458 9 8 0 0.152551 -0.705575 -1.079949 10 8 0 0.180143 1.628004 -1.242945 11 6 0 0.912391 0.500863 -0.724006 12 1 0 -0.511492 -0.753500 1.868902 13 1 0 -2.216715 -0.603718 2.506170 14 1 0 -0.473626 1.749939 1.892536 15 1 0 -2.129664 1.746100 2.619324 16 1 0 -4.218176 -1.013116 0.363679 17 1 0 -4.766609 1.616660 0.412270 18 1 0 -2.264509 2.896952 0.323924 19 1 0 -1.581766 0.795579 0.296894 20 1 0 -1.770504 -0.754716 -1.860150 21 1 0 -1.711680 1.794212 -2.040059 22 1 0 0.961154 0.551013 0.363994 23 1 0 1.891041 0.462754 -1.196386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.442893 0.000000 3 C 2.322320 1.644850 0.000000 4 C 1.549747 2.437630 2.164767 0.000000 5 C 2.703172 3.339755 2.685155 1.555456 0.000000 6 C 3.210370 3.043418 1.841770 2.459349 1.740049 7 C 2.996091 2.799117 1.813007 2.404046 3.367478 8 C 2.511313 3.109529 2.628774 1.597924 2.868529 9 O 3.948755 4.620085 3.702377 2.543869 1.384745 10 O 4.426924 4.336711 2.900463 3.340150 2.395172 11 C 4.603058 4.901419 3.566779 3.186985 2.274319 12 H 3.394123 4.110825 3.430715 2.159509 3.012133 13 H 2.539603 3.208618 3.216153 2.224109 3.702255 14 H 3.944423 3.730635 2.415148 3.069547 3.663686 15 H 3.321795 2.884713 2.334388 3.171123 4.312303 16 H 1.048096 2.207259 3.356171 2.335284 3.414015 17 H 2.254466 1.050810 2.491774 3.465270 4.331655 18 H 3.379948 2.334781 1.171533 3.325941 3.668683 19 H 2.185957 2.270770 1.163462 1.268871 1.793046 20 H 2.848688 3.576868 3.322128 2.199750 1.096775 21 H 3.614340 3.257903 2.399282 3.231399 2.410434 22 H 4.533973 4.822075 3.448595 3.078790 2.707669 23 H 5.653571 5.962121 4.604831 4.226880 3.176646 6 7 8 9 10 6 C 0.000000 7 C 3.046739 0.000000 8 C 3.421544 1.599835 0.000000 9 O 2.506353 3.941140 3.347783 0.000000 10 O 1.400704 3.533508 3.950456 2.339427 0.000000 11 C 2.339212 3.621504 3.560382 1.469539 1.440809 12 H 3.786373 2.307985 1.078809 3.023074 3.979134 13 H 4.306623 2.181637 1.078280 4.299308 4.978089 14 H 3.163244 1.077913 2.237590 3.906061 3.205233 15 H 3.913339 1.076210 2.255374 4.990375 4.501808 16 H 4.157562 3.919476 3.202713 4.613230 5.376055 17 H 3.906100 3.611685 4.044871 5.640711 5.216342 18 H 2.363717 2.327864 3.576359 4.559742 3.168854 19 H 1.629583 1.667566 1.849584 2.675260 2.483618 20 H 2.336763 4.288754 3.722020 2.075878 3.140593 21 H 1.085414 3.940614 4.372684 3.262837 2.059615 22 H 2.781899 2.968606 2.940538 2.077937 2.086178 23 H 3.231085 4.634421 4.566827 2.097831 2.070542 11 12 13 14 15 11 C 0.000000 12 H 3.213105 0.000000 13 H 4.630923 1.826562 0.000000 14 H 3.213647 2.503837 2.992425 0.000000 15 H 4.688558 3.070768 2.354151 1.808508 0.000000 16 H 5.458746 4.009065 2.960359 4.898320 4.130750 17 H 5.898065 5.083843 3.976991 4.542979 3.441122 18 H 4.114863 4.334262 4.125430 2.642621 2.571284 19 H 2.711073 2.452823 2.691113 2.164452 2.568533 20 H 3.172575 3.935853 4.391657 4.694448 5.142836 21 H 3.207881 4.817808 5.164623 4.123111 4.678342 22 H 1.090247 2.476931 4.002646 2.415048 4.008480 23 H 1.087359 4.080126 5.632045 4.097552 5.689700 16 17 18 19 20 16 H 0.000000 17 H 2.686794 0.000000 18 H 4.371159 2.812020 0.000000 19 H 3.197889 3.291004 2.209670 0.000000 20 H 3.317119 4.445667 4.283562 2.663057 0.000000 21 H 4.465599 3.921483 2.666472 2.544700 2.555947 22 H 5.410357 5.826251 3.988727 2.555535 3.756821 23 H 6.475687 6.945759 5.050273 3.794871 3.915320 21 22 23 21 H 0.000000 22 H 3.803822 0.000000 23 H 3.932450 1.818588 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 -1.986831 0.044635 1.173810 2 6 0 -2.326088 -1.028291 0.270663 3 6 0 -0.985826 -0.935503 -0.678348 4 6 0 -0.633765 0.662520 0.738899 5 6 0 0.716207 0.018780 1.166235 6 6 0 0.695352 -1.268771 -0.004042 7 6 0 -1.074784 0.608943 -1.623740 8 6 0 -0.979520 1.682570 -0.441487 9 8 0 1.900142 0.706571 0.959449 10 8 0 1.913678 -0.999930 -0.640735 11 6 0 2.325941 0.360140 -0.403719 12 1 0 -0.164698 2.389006 -0.470523 13 1 0 -1.962008 2.106534 -0.308600 14 1 0 -0.243691 0.687467 -2.305659 15 1 0 -2.037921 0.584972 -2.103345 16 1 0 -2.582889 0.339466 1.983931 17 1 0 -3.184391 -1.634478 0.263291 18 1 0 -1.036126 -1.717410 -1.549314 19 1 0 -0.350934 -0.048755 -0.273092 20 1 0 0.641797 -0.415392 2.170663 21 1 0 0.682231 -2.270731 0.413123 22 1 0 1.814350 1.034740 -1.090616 23 1 0 3.409601 0.421315 -0.469207 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9352767 0.9845436 0.9595430 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 380.3018123539 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\WLT_exercise 2_exo product_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999239 0.038859 0.000933 -0.003153 Ang= 4.47 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.264934949010 A.U. after 16 cycles NFock= 15 Conv=0.40D-08 -V/T= 1.0071 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 0.015685461 0.084961353 -0.013520766 2 6 0.109864565 -0.095541476 -0.013705848 3 6 -0.061193809 0.146703393 0.034120634 4 6 -0.029321996 -0.041635882 0.013614413 5 6 -0.059782641 0.008894815 0.019068032 6 6 -0.015043234 -0.046745465 -0.017137250 7 6 -0.017769920 -0.014542708 -0.012259175 8 6 -0.009520459 0.012196490 -0.042790369 9 8 0.015800036 0.018440698 0.001101133 10 8 -0.009475681 0.013572872 0.006108617 11 6 -0.002949944 -0.011500488 0.006067237 12 1 0.006484147 0.001293239 0.010569222 13 1 -0.000589224 -0.010083710 0.006129019 14 1 0.000118225 0.005487575 -0.001015432 15 1 -0.000483787 0.002156327 0.003196088 16 1 -0.000795198 -0.010952202 0.001458070 17 1 0.007442489 0.009252159 -0.000316800 18 1 -0.001007557 -0.035458199 -0.004996894 19 1 0.040288984 -0.038972922 0.003314111 20 1 0.008072401 -0.004774723 -0.001934408 21 1 0.004159147 0.005749388 0.004259072 22 1 0.000365293 0.001448956 0.005866962 23 1 -0.000347299 0.000050509 -0.007195668 ------------------------------------------------------------------- Cartesian Forces: Max 0.146703393 RMS 0.032766837 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.071155588 RMS 0.012990279 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= -1.30D-01 DEPred=-1.18D-01 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 6.54D-01 DXNew= 8.4853D-01 1.9629D+00 Trust test= 1.10D+00 RLast= 6.54D-01 DXMaxT set to 8.49D-01 ITU= 1 0 0 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00373 0.00742 0.00767 0.01334 0.02354 Eigenvalues --- 0.02577 0.02689 0.03048 0.03207 0.03341 Eigenvalues --- 0.03397 0.04511 0.04598 0.05162 0.05193 Eigenvalues --- 0.05265 0.05536 0.06122 0.06248 0.06354 Eigenvalues --- 0.06550 0.06637 0.06955 0.07116 0.07655 Eigenvalues --- 0.07829 0.08920 0.09116 0.09678 0.10141 Eigenvalues --- 0.11281 0.11575 0.11976 0.13504 0.14944 Eigenvalues --- 0.15294 0.16000 0.16945 0.18151 0.18351 Eigenvalues --- 0.20240 0.21274 0.22413 0.23626 0.24604 Eigenvalues --- 0.26668 0.28067 0.33946 0.34633 0.37012 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37239 0.37350 0.38325 Eigenvalues --- 0.40536 0.44642 7.02629 RFO step: Lambda=-4.18349760D-02 EMin= 3.73090894D-03 Quartic linear search produced a step of 0.90979. Iteration 1 RMS(Cart)= 0.08872690 RMS(Int)= 0.01138333 Iteration 2 RMS(Cart)= 0.01282022 RMS(Int)= 0.00414093 Iteration 3 RMS(Cart)= 0.00010394 RMS(Int)= 0.00413959 Iteration 4 RMS(Cart)= 0.00000105 RMS(Int)= 0.00413959 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00413959 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72667 -0.04992 -0.25480 -0.00932 -0.25482 2.47185 R2 2.92860 -0.03873 -0.12358 -0.01389 -0.14096 2.78764 R3 1.98061 0.00856 0.00935 0.02962 0.03897 2.01959 R4 3.10832 -0.07116 -0.22533 -0.05046 -0.26629 2.84203 R5 1.98574 -0.00267 -0.02791 0.02890 0.00099 1.98673 R6 3.48044 -0.00699 -0.07071 -0.00729 -0.07813 3.40231 R7 3.42609 -0.01365 -0.02984 -0.05612 -0.08449 3.34160 R8 2.21388 -0.03560 -0.11817 -0.02695 -0.14512 2.06875 R9 2.93939 -0.02923 -0.12114 0.01967 -0.10407 2.83532 R10 3.01964 -0.01881 -0.08685 0.01914 -0.06916 2.95048 R11 2.39782 -0.02515 -0.01488 0.09739 0.08251 2.48033 R12 3.28822 0.00790 -0.05256 0.02640 -0.03675 3.25147 R13 2.61679 0.00771 0.02006 0.03014 0.04981 2.66660 R14 2.07260 -0.00106 -0.01881 0.01397 -0.00484 2.06776 R15 2.64695 -0.00846 -0.01858 0.00236 -0.01633 2.63062 R16 2.05114 -0.00331 -0.01876 0.00656 -0.01221 2.03893 R17 3.02325 0.02138 0.02931 0.03395 0.06239 3.08564 R18 2.03696 0.00215 0.00373 0.00213 0.00586 2.04282 R19 2.03374 0.00333 0.00613 0.00468 0.01081 2.04455 R20 2.03865 0.00566 0.00774 0.01165 0.01939 2.05804 R21 2.03765 0.00761 0.01110 0.01601 0.02711 2.06476 R22 2.77703 -0.00335 0.03632 -0.07260 -0.03553 2.74149 R23 2.72273 0.00677 0.04085 -0.01892 0.02311 2.74584 R24 2.06027 0.00594 0.01803 -0.00280 0.01522 2.07549 R25 2.05481 0.00281 0.00074 0.00684 0.00758 2.06239 A1 1.90297 0.00125 -0.00879 0.01248 0.00567 1.90864 A2 2.16430 0.00617 0.01663 0.03413 0.04971 2.21401 A3 2.21591 -0.00743 -0.00783 -0.04664 -0.05546 2.16045 A4 1.69875 0.03384 0.11764 0.05286 0.18437 1.88312 A5 2.24644 -0.00543 -0.02938 0.02728 -0.00913 2.23731 A6 2.33789 -0.02844 -0.08818 -0.08021 -0.17529 2.16259 A7 2.12038 -0.03267 -0.07937 -0.11252 -0.18764 1.93274 A8 1.88486 -0.00175 -0.00199 -0.02399 -0.03895 1.84592 A9 1.93510 0.01688 0.03938 0.04959 0.09490 2.03000 A10 1.97126 0.00996 0.00648 0.05527 0.04628 2.01754 A11 1.76258 0.01094 0.03589 0.03337 0.06617 1.82875 A12 1.75054 0.00586 0.03246 0.03297 0.06162 1.81217 A13 2.11255 -0.02468 -0.03707 -0.10043 -0.13105 1.98151 A14 1.84720 0.00386 0.02549 0.01144 0.03028 1.87748 A15 1.76699 0.00691 0.06363 0.04636 0.10441 1.87140 A16 2.28489 0.01651 -0.00041 0.07763 0.07219 2.35708 A17 1.36297 -0.00713 -0.06105 0.03194 -0.01069 1.35228 A18 1.38667 -0.00552 -0.02448 -0.08314 -0.10101 1.28566 A19 1.68209 0.00653 0.02688 -0.00011 0.02363 1.70572 A20 2.08915 -0.00430 -0.04015 0.02905 -0.01021 2.07894 A21 1.93537 0.00441 0.01540 0.02866 0.04602 1.98139 A22 1.85182 -0.00544 0.00900 -0.04339 -0.03222 1.81960 A23 1.89884 -0.00479 -0.02170 -0.00568 -0.02935 1.86949 A24 1.97293 0.00274 0.01147 -0.01586 -0.00620 1.96673 A25 1.69439 0.00189 0.00522 0.04524 0.05202 1.74641 A26 2.20533 -0.00609 -0.05203 -0.02849 -0.08143 2.12391 A27 1.87205 -0.00019 0.01962 -0.02661 -0.01129 1.86076 A28 1.72467 0.00395 0.04589 -0.01423 0.03467 1.75934 A29 2.00944 0.00071 -0.01505 0.03882 0.02290 2.03234 A30 1.94163 0.00076 -0.00176 0.00415 -0.00098 1.94065 A31 1.75525 0.00141 -0.01906 0.07423 0.05308 1.80833 A32 1.93276 -0.00120 -0.00575 -0.01415 -0.01909 1.91367 A33 1.83104 -0.00127 0.01350 -0.02213 -0.00898 1.82206 A34 1.95272 0.00400 0.02927 -0.01916 0.01198 1.96469 A35 1.97965 -0.00202 -0.01127 -0.00256 -0.01472 1.96494 A36 1.99293 -0.00103 -0.00932 -0.00709 -0.01697 1.97596 A37 1.70155 0.00383 0.02661 -0.02877 -0.00653 1.69502 A38 1.84883 0.00276 0.01281 0.05045 0.06320 1.91203 A39 1.93597 -0.00034 -0.01304 0.02016 0.00901 1.94498 A40 2.05390 0.00380 0.00872 -0.01396 -0.00233 2.05157 A41 1.87620 -0.00599 -0.01813 0.00045 -0.01987 1.85633 A42 2.01977 -0.00270 -0.01039 -0.02400 -0.03597 1.98380 A43 1.84332 -0.00008 -0.04064 0.05813 0.01465 1.85797 A44 1.93401 -0.00133 -0.05470 0.04885 -0.00895 1.92506 A45 1.86734 0.00137 0.01890 -0.02331 -0.00491 1.86243 A46 1.87822 0.00195 0.01553 -0.00149 0.01343 1.89165 A47 1.90855 -0.00288 -0.02199 0.00859 -0.01324 1.89531 A48 1.92429 0.00124 0.01058 -0.00644 0.00327 1.92756 A49 1.90536 -0.00495 -0.02901 0.00403 -0.02456 1.88080 A50 1.97675 0.00325 0.00786 0.01634 0.02430 2.00104 D1 0.01956 -0.00147 -0.00709 0.01419 0.00848 0.02804 D2 -3.10788 0.00017 -0.01094 0.01938 0.01300 -3.09488 D3 -3.12654 -0.00303 -0.00459 0.00746 -0.00019 -3.12673 D4 0.02920 -0.00139 -0.00844 0.01264 0.00434 0.03354 D5 -1.44718 0.00384 0.02912 -0.00793 0.01538 -1.43181 D6 1.43007 -0.00695 -0.01414 -0.02955 -0.04540 1.38467 D7 -0.00264 -0.00356 -0.00769 0.04406 0.02884 0.02620 D8 1.69909 0.00541 0.02641 -0.00121 0.02338 1.72247 D9 -1.70684 -0.00538 -0.01686 -0.02284 -0.03740 -1.74424 D10 -3.13955 -0.00199 -0.01041 0.05077 0.03684 -3.10271 D11 1.11026 -0.00728 -0.04607 -0.01563 -0.04574 1.06452 D12 -1.20781 0.01230 0.03690 0.03975 0.07432 -1.13349 D13 -3.10966 -0.00168 -0.01744 -0.01003 -0.02439 -3.13405 D14 -2.04667 -0.00871 -0.04046 -0.01973 -0.04810 -2.09476 D15 1.91845 0.01087 0.04252 0.03565 0.07196 1.99041 D16 0.01660 -0.00310 -0.01182 -0.01413 -0.02674 -0.01014 D17 -1.07723 0.01572 0.07285 0.00112 0.07111 -1.00612 D18 -2.93517 0.01121 0.02562 -0.00702 0.01849 -2.91668 D19 1.00195 0.01723 0.06466 0.05441 0.11537 1.11731 D20 1.20473 -0.01089 -0.01898 -0.09463 -0.11244 1.09229 D21 -0.65321 -0.01539 -0.06621 -0.10277 -0.16506 -0.81827 D22 -2.99928 -0.00938 -0.02717 -0.04134 -0.06818 -3.06746 D23 3.05929 0.00444 0.03648 -0.02265 0.01586 3.07515 D24 1.20134 -0.00006 -0.01075 -0.03079 -0.03676 1.16459 D25 -1.14472 0.00595 0.02828 0.03064 0.06012 -1.08460 D26 1.13267 -0.02313 -0.07664 -0.04407 -0.12416 1.00851 D27 -3.08356 -0.01829 -0.05558 -0.03251 -0.09011 3.10951 D28 -0.92538 -0.02103 -0.06158 -0.06318 -0.12627 -1.05165 D29 -1.26216 0.01609 0.03763 0.08886 0.12564 -1.13652 D30 0.80479 0.02093 0.05868 0.10042 0.15968 0.96448 D31 2.96298 0.01819 0.05269 0.06975 0.12352 3.08650 D32 -3.12436 -0.00234 -0.01989 0.01725 -0.00457 -3.12893 D33 -1.05741 0.00249 0.00117 0.02881 0.02948 -1.02793 D34 1.10078 -0.00025 -0.00483 -0.00187 -0.00668 1.09409 D35 1.36499 -0.01174 -0.04157 -0.03602 -0.08030 1.28469 D36 -2.95218 -0.01550 -0.02614 -0.07798 -0.10720 -3.05938 D37 -0.60606 -0.01069 -0.03378 -0.03779 -0.07307 -0.67913 D38 -1.43753 0.00699 0.01251 0.01474 0.02626 -1.41127 D39 0.52849 0.00322 0.02794 -0.02722 -0.00064 0.52785 D40 2.87461 0.00803 0.02031 0.01297 0.03349 2.90810 D41 -0.31162 -0.01937 -0.08415 -0.12405 -0.21080 -0.52241 D42 1.65440 -0.02314 -0.06872 -0.16601 -0.23770 1.41670 D43 -2.28267 -0.01833 -0.07635 -0.12582 -0.20357 -2.48624 D44 -1.41527 0.01689 0.04393 0.04453 0.09666 -1.31861 D45 2.74466 0.01023 0.02015 0.05507 0.07996 2.82463 D46 0.53987 0.01192 0.03255 0.03761 0.07416 0.61403 D47 1.42558 -0.00452 -0.01126 -0.01986 -0.03002 1.39556 D48 -0.69767 -0.01118 -0.03504 -0.00932 -0.04672 -0.74439 D49 -2.90247 -0.00949 -0.02264 -0.02678 -0.05252 -2.95499 D50 0.30942 0.02217 0.10073 0.07006 0.17570 0.48512 D51 -1.81383 0.01551 0.07696 0.08060 0.15900 -1.65483 D52 2.26456 0.01720 0.08936 0.06315 0.15320 2.41775 D53 -0.09920 -0.00213 0.00522 0.00722 0.01016 -0.08904 D54 2.14515 -0.00686 -0.03544 -0.01328 -0.04832 2.09684 D55 -2.06905 -0.00321 -0.01550 -0.00040 -0.01607 -2.08512 D56 -2.25374 0.00158 0.03497 -0.01032 0.02215 -2.23159 D57 -0.00938 -0.00314 -0.00569 -0.03082 -0.03633 -0.04571 D58 2.05960 0.00051 0.01425 -0.01794 -0.00408 2.05552 D59 1.90175 0.00412 0.02791 0.03691 0.06168 1.96344 D60 -2.13708 -0.00060 -0.01275 0.01641 0.00321 -2.13387 D61 -0.06809 0.00305 0.00719 0.02929 0.03545 -0.03264 D62 -1.52396 0.00189 -0.00135 0.02904 0.02923 -1.49473 D63 0.34914 0.00423 0.01983 0.01303 0.03198 0.38113 D64 2.42881 -0.00362 0.00556 -0.03106 -0.02653 2.40228 D65 1.49100 0.00568 0.02047 0.08084 0.09811 1.58911 D66 -0.35223 0.00228 -0.00737 0.04421 0.03759 -0.31464 D67 -2.47157 -0.00103 -0.01404 0.00558 -0.00852 -2.48009 D68 0.15121 -0.00019 -0.01210 -0.00416 -0.01448 0.13673 D69 2.11352 0.00683 0.02182 0.03272 0.05574 2.16926 D70 -1.85207 0.00036 -0.00383 -0.01449 -0.01605 -1.86812 D71 -1.90111 -0.00126 -0.00768 -0.02061 -0.02816 -1.92927 D72 0.06120 0.00576 0.02624 0.01627 0.04205 0.10325 D73 2.37880 -0.00071 0.00059 -0.03094 -0.02974 2.34906 D74 2.09683 -0.00164 -0.01130 0.00942 -0.00194 2.09489 D75 -2.22405 0.00538 0.02262 0.04630 0.06828 -2.15576 D76 0.09356 -0.00110 -0.00304 -0.00091 -0.00351 0.09004 D77 -0.58561 -0.00380 -0.03419 0.02234 -0.01063 -0.59624 D78 1.48219 -0.00061 -0.00483 0.00175 -0.00240 1.47980 D79 -2.64708 0.00284 0.00136 0.02606 0.02774 -2.61934 D80 0.61095 0.00121 0.02520 -0.05026 -0.02587 0.58508 D81 -1.42663 -0.00255 -0.00864 -0.03186 -0.04079 -1.46743 D82 2.67450 -0.00407 -0.00576 -0.05095 -0.05663 2.61787 Item Value Threshold Converged? Maximum Force 0.071156 0.000450 NO RMS Force 0.012990 0.000300 NO Maximum Displacement 0.483028 0.001800 NO RMS Displacement 0.094199 0.001200 NO Predicted change in Energy=-1.057672D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.390201 -0.181356 0.282205 2 6 0 -3.593640 1.110751 0.289835 3 6 0 -2.251914 1.789675 0.315574 4 6 0 -1.940609 -0.448449 0.340767 5 6 0 -1.259419 -0.352306 -0.992610 6 6 0 -1.292410 1.361096 -1.146346 7 6 0 -1.521065 1.350729 1.864787 8 6 0 -1.490160 -0.281378 1.826338 9 8 0 0.108759 -0.683653 -1.090108 10 8 0 0.068214 1.641251 -1.236089 11 6 0 0.847719 0.516724 -0.747076 12 1 0 -0.528179 -0.770501 1.972702 13 1 0 -2.264317 -0.620256 2.518920 14 1 0 -0.532719 1.782845 1.935785 15 1 0 -2.209140 1.735913 2.605568 16 1 0 -4.134883 -0.947317 0.251989 17 1 0 -4.511001 1.624285 0.295752 18 1 0 -2.262201 2.884243 0.331871 19 1 0 -1.334051 0.713204 0.414234 20 1 0 -1.852347 -0.760993 -1.816452 21 1 0 -1.828938 1.757173 -1.994524 22 1 0 0.944427 0.563452 0.345961 23 1 0 1.795581 0.508348 -1.287980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.308047 0.000000 3 C 2.276351 1.503938 0.000000 4 C 1.475156 2.272930 2.259811 0.000000 5 C 2.488897 3.038715 2.698977 1.500386 0.000000 6 C 2.969957 2.724142 1.800427 2.430252 1.720602 7 C 2.888861 2.614122 1.768297 2.394931 3.336691 8 C 2.450410 2.953557 2.674311 1.561326 2.829265 9 O 3.791869 4.339573 3.696765 2.510505 1.411102 10 O 4.193775 4.002381 2.795118 3.299802 2.407522 11 C 4.416639 4.599317 3.515302 3.144795 2.292494 12 H 3.375803 3.970920 3.503118 2.182175 3.082641 13 H 2.542272 3.119665 3.265372 2.208768 3.662303 14 H 3.841564 3.539788 2.362363 3.083003 3.696276 15 H 3.235559 2.769529 2.291024 3.157985 4.267261 16 H 1.068719 2.128385 3.322761 2.252018 3.189256 17 H 2.125257 1.051334 2.265220 3.302298 4.017409 18 H 3.266917 2.218055 1.094737 3.348184 3.638003 19 H 2.246201 2.297665 1.418096 1.312535 1.766378 20 H 2.665583 3.312397 3.348298 2.181529 1.094214 21 H 3.373267 2.958095 2.348727 3.214160 2.403765 22 H 4.398614 4.571296 3.423615 3.057353 2.736297 23 H 5.462006 5.647663 4.538215 4.186573 3.187631 6 7 8 9 10 6 C 0.000000 7 C 3.019821 0.000000 8 C 3.402011 1.632853 0.000000 9 O 2.479403 3.940361 3.350228 0.000000 10 O 1.392063 3.496519 3.937448 2.329835 0.000000 11 C 2.335066 3.623332 3.567227 1.450737 1.453038 12 H 3.854377 2.344587 1.089069 3.129543 4.058149 13 H 4.278380 2.205696 1.092624 4.319791 4.965401 14 H 3.202271 1.081015 2.278089 3.956152 3.231402 15 H 3.880431 1.081928 2.278946 4.988484 4.466949 16 H 3.919664 3.835906 3.149065 4.458614 5.155685 17 H 3.536699 3.387687 3.885837 5.346903 4.828668 18 H 2.333580 2.291457 3.584778 4.513685 3.071541 19 H 1.690239 1.595468 1.734244 2.509174 2.356095 20 H 2.294740 4.256834 3.692036 2.092724 3.129880 21 H 1.078955 3.892848 4.343898 3.245038 2.046424 22 H 2.804757 3.000882 2.971947 2.077476 2.105299 23 H 3.206701 4.652923 4.595513 2.074942 2.066388 11 12 13 14 15 11 C 0.000000 12 H 3.308661 0.000000 13 H 4.652335 1.826226 0.000000 14 H 3.272066 2.553617 3.018836 0.000000 15 H 4.697981 3.083547 2.358408 1.805878 0.000000 16 H 5.288465 4.000053 2.957188 4.823332 4.055557 17 H 5.570463 4.940651 3.876601 4.305993 3.262863 18 H 4.054734 4.365354 4.130944 2.603214 2.547778 19 H 2.479388 2.297746 2.659552 2.025187 2.571704 20 H 3.172771 4.013876 4.357176 4.721420 5.090786 21 H 3.203019 4.880573 5.119854 4.138620 4.615826 22 H 1.098302 2.567934 4.052031 2.489261 4.052835 23 H 1.091371 4.203256 5.678821 4.175882 5.718778 16 17 18 19 20 16 H 0.000000 17 H 2.599331 0.000000 18 H 4.265462 2.577965 0.000000 19 H 3.260109 3.307131 2.362553 0.000000 20 H 3.085958 4.149627 4.251002 2.723572 0.000000 21 H 4.204577 3.529374 2.621091 2.671497 2.524563 22 H 5.300061 5.557840 3.958375 2.284415 3.775199 23 H 6.297687 6.597462 4.973368 3.568486 3.898446 21 22 23 21 H 0.000000 22 H 3.820261 0.000000 23 H 3.898193 1.843167 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 -1.816290 0.060813 1.177969 2 6 0 -2.047002 -0.980645 0.420920 3 6 0 -0.966657 -1.041109 -0.623603 4 6 0 -0.622356 0.771073 0.681847 5 6 0 0.670090 0.168854 1.148831 6 6 0 0.651708 -1.227087 0.143108 7 6 0 -1.178972 0.405196 -1.618590 8 6 0 -1.061222 1.630392 -0.545633 9 8 0 1.883599 0.813065 0.826966 10 8 0 1.828094 -1.044356 -0.578395 11 6 0 2.263620 0.339082 -0.490441 12 1 0 -0.313884 2.398734 -0.738524 13 1 0 -2.072070 2.024467 -0.416329 14 1 0 -0.408546 0.441548 -2.376030 15 1 0 -2.175424 0.305991 -2.028236 16 1 0 -2.390316 0.380268 2.020943 17 1 0 -2.840945 -1.666930 0.483923 18 1 0 -1.031714 -1.864718 -1.341855 19 1 0 -0.204773 0.130938 -0.385205 20 1 0 0.639792 -0.180598 2.185301 21 1 0 0.646930 -2.181630 0.646068 22 1 0 1.747422 0.952202 -1.241367 23 1 0 3.352468 0.350644 -0.563710 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9502919 1.0550943 1.0204578 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 385.2519908948 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\WLT_exercise 2_exo product_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998627 0.048523 -0.016000 -0.011579 Ang= 6.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.176700056229 A.U. after 15 cycles NFock= 14 Conv=0.61D-08 -V/T= 1.0047 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 -0.003241514 -0.055831600 -0.006574715 2 6 0.009962972 0.048452239 -0.007182230 3 6 0.013153227 0.067543864 0.008792385 4 6 0.015369136 -0.032768894 0.015977110 5 6 -0.025192424 0.009039086 -0.005247780 6 6 -0.026961158 -0.029870692 0.010649387 7 6 -0.014313901 -0.007925222 -0.010391805 8 6 -0.006551242 0.010905929 -0.015930169 9 8 0.003117365 0.012443043 -0.001430004 10 8 0.002555706 0.008693457 0.007126564 11 6 -0.000471692 -0.005923269 0.002022570 12 1 0.001571766 0.004648291 0.007244817 13 1 0.002560456 -0.007151408 0.001870309 14 1 0.000639357 0.002475924 0.001829126 15 1 0.000465489 0.000643361 0.001993169 16 1 -0.000933323 -0.008209232 0.000800356 17 1 -0.008421544 0.011104873 -0.000401199 18 1 0.000793094 -0.001551255 -0.002475216 19 1 0.026013776 -0.025583071 -0.002246475 20 1 0.007874244 -0.008341235 -0.003504378 21 1 0.001478188 0.004548296 -0.000028198 22 1 0.000696364 0.002432911 0.000950391 23 1 -0.000164341 0.000224603 -0.003844016 ------------------------------------------------------------------- Cartesian Forces: Max 0.067543864 RMS 0.015972655 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.068216861 RMS 0.008245239 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= -8.82D-02 DEPred=-1.06D-01 R= 8.34D-01 TightC=F SS= 1.41D+00 RLast= 9.63D-01 DXNew= 1.4270D+00 2.8900D+00 Trust test= 8.34D-01 RLast= 9.63D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 0 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00371 0.00708 0.00755 0.01255 0.02263 Eigenvalues --- 0.02395 0.02621 0.02974 0.03029 0.03240 Eigenvalues --- 0.03501 0.04449 0.04861 0.04921 0.05204 Eigenvalues --- 0.05278 0.05606 0.06049 0.06266 0.06451 Eigenvalues --- 0.06690 0.06858 0.06911 0.07164 0.07917 Eigenvalues --- 0.08035 0.09200 0.09461 0.09723 0.09976 Eigenvalues --- 0.11199 0.11509 0.12105 0.13681 0.14461 Eigenvalues --- 0.15659 0.16002 0.16962 0.17629 0.18215 Eigenvalues --- 0.20335 0.21259 0.22413 0.23512 0.24534 Eigenvalues --- 0.26633 0.31356 0.34439 0.36442 0.36938 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37237 0.37283 0.37366 0.40045 Eigenvalues --- 0.42003 0.49926 6.97713 RFO step: Lambda=-4.16787420D-02 EMin= 3.70753953D-03 Quartic linear search produced a step of 0.18302. Iteration 1 RMS(Cart)= 0.06086487 RMS(Int)= 0.00400190 Iteration 2 RMS(Cart)= 0.00375841 RMS(Int)= 0.00197793 Iteration 3 RMS(Cart)= 0.00002114 RMS(Int)= 0.00197781 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00197781 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.47185 0.06822 -0.04664 0.15288 0.10572 2.57757 R2 2.78764 0.01005 -0.02580 0.03212 0.00545 2.79309 R3 2.01959 0.00651 0.00713 0.01412 0.02126 2.04084 R4 2.84203 -0.00184 -0.04874 0.00850 -0.03971 2.80232 R5 1.98673 0.01277 0.00018 0.02717 0.02735 2.01408 R6 3.40231 -0.01060 -0.01430 -0.05447 -0.06834 3.33398 R7 3.34160 -0.00375 -0.01546 -0.03770 -0.05276 3.28884 R8 2.06875 -0.00160 -0.02656 -0.00648 -0.03304 2.03571 R9 2.83532 -0.00326 -0.01905 -0.01733 -0.03687 2.79845 R10 2.95048 -0.00404 -0.01266 -0.02723 -0.04002 2.91046 R11 2.48033 -0.01075 0.01510 0.12398 0.13908 2.61941 R12 3.25147 0.01688 -0.00673 -0.02622 -0.03422 3.21725 R13 2.66660 0.00110 0.00912 0.00655 0.01566 2.68226 R14 2.06776 0.00149 -0.00089 0.00112 0.00023 2.06800 R15 2.63062 0.00432 -0.00299 0.00770 0.00439 2.63501 R16 2.03893 0.00096 -0.00223 0.00036 -0.00187 2.03706 R17 3.08564 0.02048 0.01142 0.01254 0.02490 3.11054 R18 2.04282 0.00169 0.00107 0.00490 0.00597 2.04879 R19 2.04455 0.00130 0.00198 0.00358 0.00556 2.05011 R20 2.05804 0.00027 0.00355 0.00077 0.00432 2.06237 R21 2.06476 0.00159 0.00496 0.00375 0.00871 2.07347 R22 2.74149 -0.00276 -0.00650 0.00228 -0.00365 2.73784 R23 2.74584 -0.00270 0.00423 -0.00314 0.00173 2.74757 R24 2.07549 0.00111 0.00279 0.00515 0.00793 2.08342 R25 2.06239 0.00176 0.00139 0.00451 0.00590 2.06829 A1 1.90864 -0.00698 0.00104 -0.01999 -0.01930 1.88934 A2 2.21401 0.00857 0.00910 0.03278 0.04200 2.25601 A3 2.16045 -0.00161 -0.01015 -0.01284 -0.02280 2.13766 A4 1.88312 0.00268 0.03374 0.01012 0.04481 1.92794 A5 2.23731 0.00418 -0.00167 0.01929 0.01712 2.25443 A6 2.16259 -0.00689 -0.03208 -0.02953 -0.06211 2.10048 A7 1.93274 -0.01097 -0.03434 -0.07076 -0.10260 1.83014 A8 1.84592 0.00073 -0.00713 -0.00510 -0.01393 1.83199 A9 2.03000 0.00151 0.01737 0.00608 0.02362 2.05362 A10 2.01754 -0.00416 0.00847 0.02042 0.02006 2.03760 A11 1.82875 0.00714 0.01211 0.02377 0.03484 1.86359 A12 1.81217 0.00665 0.01128 0.03383 0.04425 1.85642 A13 1.98151 -0.00942 -0.02398 -0.05121 -0.07137 1.91013 A14 1.87748 0.00081 0.00554 -0.00673 -0.00106 1.87642 A15 1.87140 0.01011 0.01911 0.13500 0.15148 2.02288 A16 2.35708 0.00531 0.01321 0.04589 0.05353 2.41061 A17 1.35228 -0.00649 -0.00196 -0.05724 -0.04484 1.30744 A18 1.28566 -0.00307 -0.01849 -0.02422 -0.03420 1.25146 A19 1.70572 -0.00135 0.00432 -0.01162 -0.00909 1.69663 A20 2.07894 -0.00306 -0.00187 -0.01157 -0.01263 2.06631 A21 1.98139 0.00568 0.00842 0.03499 0.04336 2.02475 A22 1.81960 -0.00346 -0.00590 -0.01537 -0.02150 1.79811 A23 1.86949 0.00410 -0.00537 0.03167 0.02614 1.89563 A24 1.96673 -0.00190 -0.00114 -0.02480 -0.02615 1.94057 A25 1.74641 0.01525 0.00952 0.06568 0.07640 1.82281 A26 2.12391 -0.00620 -0.01490 -0.04517 -0.06294 2.06096 A27 1.86076 -0.00530 -0.00207 -0.01898 -0.02486 1.83590 A28 1.75934 -0.00595 0.00635 0.01827 0.02617 1.78551 A29 2.03234 0.00268 0.00419 0.01386 0.01864 2.05098 A30 1.94065 0.00135 -0.00018 -0.02063 -0.02386 1.91679 A31 1.80833 0.00978 0.00971 0.02287 0.03156 1.83990 A32 1.91367 -0.00101 -0.00349 -0.00597 -0.01027 1.90339 A33 1.82206 -0.00433 -0.00164 0.00317 0.00250 1.82456 A34 1.96469 -0.00668 0.00219 -0.01610 -0.01365 1.95104 A35 1.96494 0.00269 -0.00269 0.01037 0.00765 1.97258 A36 1.97596 0.00049 -0.00311 -0.01022 -0.01357 1.96240 A37 1.69502 0.00317 -0.00120 0.02476 0.02192 1.71694 A38 1.91203 0.00205 0.01157 0.03209 0.04563 1.95766 A39 1.94498 -0.00001 0.00165 -0.00975 -0.00888 1.93610 A40 2.05157 -0.00430 -0.00043 -0.02321 -0.02534 2.02623 A41 1.85633 0.00188 -0.00364 0.00700 0.00448 1.86081 A42 1.98380 -0.00201 -0.00658 -0.02455 -0.03193 1.95188 A43 1.85797 0.00492 0.00268 0.01297 0.01534 1.87332 A44 1.92506 0.00569 -0.00164 -0.00873 -0.01172 1.91335 A45 1.86243 -0.00121 -0.00090 -0.00895 -0.00940 1.85304 A46 1.89165 0.00327 0.00246 0.02512 0.02722 1.91887 A47 1.89531 -0.00107 -0.00242 -0.00739 -0.01005 1.88526 A48 1.92756 -0.00080 0.00060 -0.00075 -0.00050 1.92706 A49 1.88080 -0.00178 -0.00449 -0.01557 -0.02023 1.86058 A50 2.00104 0.00137 0.00445 0.00612 0.01051 2.01155 D1 0.02804 -0.00191 0.00155 -0.02357 -0.02306 0.00498 D2 -3.09488 0.00034 0.00238 -0.01633 -0.01367 -3.10854 D3 -3.12673 -0.00318 -0.00003 -0.02838 -0.03020 3.12625 D4 0.03354 -0.00093 0.00079 -0.02114 -0.02081 0.01273 D5 -1.43181 0.00191 0.00281 0.00529 0.00701 -1.42480 D6 1.38467 -0.00428 -0.00831 -0.01103 -0.01814 1.36652 D7 0.02620 -0.00376 0.00528 -0.01795 -0.01610 0.01010 D8 1.72247 0.00304 0.00428 0.00950 0.01297 1.73544 D9 -1.74424 -0.00315 -0.00684 -0.00682 -0.01218 -1.75642 D10 -3.10271 -0.00264 0.00674 -0.01374 -0.01013 -3.11284 D11 1.06452 -0.00239 -0.00837 0.00640 0.00039 1.06491 D12 -1.13349 0.00911 0.01360 0.02864 0.04180 -1.09169 D13 -3.13405 -0.00044 -0.00446 -0.01308 -0.01706 3.13208 D14 -2.09476 -0.00438 -0.00880 0.00016 -0.00714 -2.10190 D15 1.99041 0.00712 0.01317 0.02241 0.03427 2.02468 D16 -0.01014 -0.00243 -0.00489 -0.01932 -0.02459 -0.03473 D17 -1.00612 -0.00281 0.01301 -0.01315 -0.00229 -1.00841 D18 -2.91668 -0.00383 0.00338 -0.06464 -0.05967 -2.97635 D19 1.11731 0.00512 0.02111 0.02507 0.04451 1.16183 D20 1.09229 -0.01333 -0.02058 -0.06008 -0.08221 1.01007 D21 -0.81827 -0.01435 -0.03021 -0.11157 -0.13959 -0.95786 D22 -3.06746 -0.00540 -0.01248 -0.02186 -0.03541 -3.10287 D23 3.07515 -0.00276 0.00290 0.00637 0.00804 3.08318 D24 1.16459 -0.00378 -0.00673 -0.04513 -0.04934 1.11525 D25 -1.08460 0.00517 0.01100 0.04458 0.05484 -1.02976 D26 1.00851 -0.00064 -0.02272 0.01419 -0.00808 1.00043 D27 3.10951 -0.00351 -0.01649 0.00514 -0.01169 3.09782 D28 -1.05165 -0.00596 -0.02311 -0.00823 -0.03151 -1.08316 D29 -1.13652 0.01558 0.02299 0.09565 0.11949 -1.01703 D30 0.96448 0.01271 0.02923 0.08660 0.11588 1.08036 D31 3.08650 0.01027 0.02261 0.07323 0.09606 -3.10062 D32 -3.12893 0.00473 -0.00084 0.03549 0.03492 -3.09401 D33 -1.02793 0.00186 0.00539 0.02644 0.03131 -0.99662 D34 1.09409 -0.00058 -0.00122 0.01307 0.01149 1.10558 D35 1.28469 0.00176 -0.01470 0.01431 0.00006 1.28475 D36 -3.05938 -0.00437 -0.01962 -0.01585 -0.03557 -3.09495 D37 -0.67913 -0.00406 -0.01337 -0.02709 -0.04000 -0.71913 D38 -1.41127 0.01294 0.00481 0.06040 0.06672 -1.34454 D39 0.52785 0.00682 -0.00012 0.03024 0.03110 0.55894 D40 2.90810 0.00712 0.00613 0.01901 0.02667 2.93476 D41 -0.52241 -0.00795 -0.03858 -0.11763 -0.15843 -0.68085 D42 1.41670 -0.01408 -0.04350 -0.14779 -0.19406 1.22264 D43 -2.48624 -0.01377 -0.03726 -0.15903 -0.19849 -2.68473 D44 -1.31861 0.00096 0.01769 0.01823 0.03588 -1.28273 D45 2.82463 0.00345 0.01464 0.01989 0.03454 2.85917 D46 0.61403 0.00453 0.01357 0.03483 0.04850 0.66252 D47 1.39556 -0.01169 -0.00549 -0.03491 -0.04271 1.35285 D48 -0.74439 -0.00920 -0.00855 -0.03325 -0.04404 -0.78843 D49 -2.95499 -0.00812 -0.00961 -0.01832 -0.03009 -2.98508 D50 0.48512 0.01085 0.03216 0.15842 0.19072 0.67584 D51 -1.65483 0.01333 0.02910 0.16008 0.18939 -1.46544 D52 2.41775 0.01441 0.02804 0.17501 0.20334 2.62110 D53 -0.08904 -0.00165 0.00186 -0.00783 -0.00594 -0.09498 D54 2.09684 -0.00495 -0.00884 -0.02648 -0.03421 2.06263 D55 -2.08512 -0.00602 -0.00294 -0.03214 -0.03533 -2.12045 D56 -2.23159 0.00330 0.00405 0.01421 0.01757 -2.21402 D57 -0.04571 0.00000 -0.00665 -0.00444 -0.01070 -0.05641 D58 2.05552 -0.00106 -0.00075 -0.01011 -0.01182 2.04370 D59 1.96344 0.00528 0.01129 0.03548 0.04641 2.00985 D60 -2.13387 0.00198 0.00059 0.01684 0.01814 -2.11573 D61 -0.03264 0.00092 0.00649 0.01117 0.01702 -0.01562 D62 -1.49473 0.00564 0.00535 0.03656 0.04237 -1.45237 D63 0.38113 0.00034 0.00585 0.00699 0.01220 0.39332 D64 2.40228 0.00226 -0.00486 0.02356 0.01854 2.42082 D65 1.58911 0.01190 0.01796 0.07862 0.09433 1.68344 D66 -0.31464 -0.00026 0.00688 0.00237 0.00960 -0.30504 D67 -2.48009 -0.00054 -0.00156 -0.01473 -0.01594 -2.49604 D68 0.13673 0.00103 -0.00265 -0.01648 -0.02118 0.11555 D69 2.16926 0.00381 0.01020 0.02861 0.03691 2.20617 D70 -1.86812 -0.00068 -0.00294 -0.01734 -0.02139 -1.88951 D71 -1.92927 -0.00032 -0.00515 -0.01511 -0.02090 -1.95018 D72 0.10325 0.00246 0.00770 0.02999 0.03719 0.14044 D73 2.34906 -0.00204 -0.00544 -0.01596 -0.02112 2.32795 D74 2.09489 0.00250 -0.00035 0.00421 0.00313 2.09802 D75 -2.15576 0.00528 0.01250 0.04930 0.06122 -2.09455 D76 0.09004 0.00079 -0.00064 0.00335 0.00291 0.09296 D77 -0.59624 -0.00067 -0.00195 -0.00644 -0.00785 -0.60409 D78 1.47980 -0.00054 -0.00044 0.00103 0.00076 1.48055 D79 -2.61934 0.00257 0.00508 0.02005 0.02510 -2.59425 D80 0.58508 0.00068 -0.00473 -0.00529 -0.01057 0.57451 D81 -1.46743 -0.00209 -0.00747 -0.02970 -0.03734 -1.50476 D82 2.61787 -0.00206 -0.01036 -0.02611 -0.03633 2.58154 Item Value Threshold Converged? Maximum Force 0.068217 0.000450 NO RMS Force 0.008245 0.000300 NO Maximum Displacement 0.469867 0.001800 NO RMS Displacement 0.060631 0.001200 NO Predicted change in Energy=-3.375017D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.362733 -0.203450 0.258319 2 6 0 -3.534154 1.149704 0.250467 3 6 0 -2.223721 1.838779 0.334163 4 6 0 -1.915237 -0.486120 0.355534 5 6 0 -1.300447 -0.377167 -0.987283 6 6 0 -1.347176 1.320499 -1.106561 7 6 0 -1.560462 1.358107 1.869726 8 6 0 -1.501747 -0.286281 1.825620 9 8 0 0.081951 -0.669392 -1.122370 10 8 0 0.004382 1.648653 -1.206167 11 6 0 0.813610 0.526870 -0.758134 12 1 0 -0.533062 -0.738121 2.045960 13 1 0 -2.284157 -0.646537 2.505309 14 1 0 -0.573640 1.793151 1.980860 15 1 0 -2.265281 1.737982 2.601757 16 1 0 -4.105465 -0.986664 0.222890 17 1 0 -4.438000 1.713586 0.218205 18 1 0 -2.223752 2.916008 0.327376 19 1 0 -1.085408 0.621842 0.427415 20 1 0 -1.877099 -0.801445 -1.814950 21 1 0 -1.888895 1.746729 -1.935342 22 1 0 0.951945 0.564859 0.334991 23 1 0 1.736054 0.551888 -1.346680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363992 0.000000 3 C 2.339615 1.482924 0.000000 4 C 1.478039 2.303878 2.345373 0.000000 5 C 2.415518 2.975367 2.740269 1.480876 0.000000 6 C 2.871896 2.579451 1.764265 2.392548 1.702493 7 C 2.878068 2.561425 1.740377 2.412430 3.352803 8 C 2.434453 2.945139 2.694730 1.540151 2.821561 9 O 3.740221 4.274343 3.705203 2.491294 1.419390 10 O 4.112477 3.859012 2.715366 3.268196 2.419594 11 C 4.359860 4.506468 3.484193 3.116570 2.310634 12 H 3.389479 3.974196 3.525477 2.198057 3.149561 13 H 2.531524 3.142179 3.300655 2.187091 3.638467 14 H 3.838307 3.488973 2.331622 3.104295 3.748121 15 H 3.235005 2.735814 2.270213 3.180359 4.276210 16 H 1.079968 2.211612 3.396537 2.250608 3.115145 17 H 2.198371 1.065805 2.220845 3.349910 3.958370 18 H 3.321606 2.200659 1.077251 3.416204 3.664127 19 H 2.428149 2.511236 1.668948 1.386132 1.745174 20 H 2.619761 3.289188 3.421931 2.193600 1.094336 21 H 3.284440 2.800192 2.295917 3.199128 2.399171 22 H 4.383221 4.524851 3.421656 3.053803 2.776526 23 H 5.398536 5.539256 4.490116 4.160158 3.195723 6 7 8 9 10 6 C 0.000000 7 C 2.984156 0.000000 8 C 3.347136 1.646027 0.000000 9 O 2.449963 3.970001 3.368311 0.000000 10 O 1.394388 3.463275 3.899247 2.320855 0.000000 11 C 2.328142 3.637695 3.563409 1.448804 1.453953 12 H 3.852153 2.341106 1.091357 3.228201 4.069628 13 H 4.218147 2.224027 1.097236 4.331171 4.927511 14 H 3.217752 1.084173 2.282437 4.015465 3.242242 15 H 3.843023 1.084871 2.298481 5.017377 4.433919 16 H 3.833875 3.832370 3.136658 4.409630 5.087037 17 H 3.385663 3.336782 3.899337 5.282583 4.665599 18 H 2.317371 2.290383 3.608419 4.502568 2.987060 19 H 1.705792 1.687609 1.718430 2.330632 2.215982 20 H 2.298974 4.282612 3.695948 2.082062 3.148582 21 H 1.077966 3.838938 4.292767 3.222234 2.031210 22 H 2.816917 3.049073 2.994499 2.098611 2.108946 23 H 3.186649 4.675712 4.609704 2.068307 2.054586 11 12 13 14 15 11 C 0.000000 12 H 3.358076 0.000000 13 H 4.650065 1.812656 0.000000 14 H 3.321148 2.532434 3.025391 0.000000 15 H 4.715425 3.072553 2.386544 1.802832 0.000000 16 H 5.239321 4.018385 2.939776 4.826139 4.058199 17 H 5.471831 4.959848 3.929385 4.248124 3.225309 18 H 4.013961 4.377742 4.175976 2.591851 2.561694 19 H 2.240718 2.185011 2.713563 2.011732 2.713970 20 H 3.181383 4.088652 4.342157 4.779028 5.109469 21 H 3.190205 4.885031 5.059974 4.131428 4.552693 22 H 1.102499 2.613507 4.080456 2.558320 4.106701 23 H 1.094493 4.280540 5.695273 4.236502 5.745229 16 17 18 19 20 16 H 0.000000 17 H 2.720653 0.000000 18 H 4.333891 2.522029 0.000000 19 H 3.427807 3.532074 2.563013 0.000000 20 H 3.025344 4.125204 4.304554 2.771411 0.000000 21 H 4.128266 3.337185 2.568898 2.737441 2.551043 22 H 5.291237 5.512234 3.951331 2.040245 3.806905 23 H 6.241317 6.474361 4.906281 3.333610 3.886601 21 22 23 21 H 0.000000 22 H 3.823820 0.000000 23 H 3.861919 1.855536 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 -1.747022 0.349320 1.177082 2 6 0 -1.957180 -0.891011 0.649933 3 6 0 -0.956249 -1.182497 -0.404693 4 6 0 -0.588015 0.954810 0.488109 5 6 0 0.665054 0.444313 1.089943 6 6 0 0.601846 -1.119787 0.420557 7 6 0 -1.239146 0.014518 -1.635967 8 6 0 -1.077619 1.467340 -0.879249 9 8 0 1.900444 0.949338 0.606799 10 8 0 1.758582 -1.157074 -0.357189 11 6 0 2.238379 0.196552 -0.584061 12 1 0 -0.374626 2.168789 -1.331829 13 1 0 -2.085542 1.893655 -0.800050 14 1 0 -0.507762 -0.111003 -2.426380 15 1 0 -2.251821 -0.177172 -1.974623 16 1 0 -2.299958 0.867587 1.946492 17 1 0 -2.717572 -1.600964 0.881688 18 1 0 -1.010323 -2.140419 -0.894521 19 1 0 -0.000784 0.182436 -0.501820 20 1 0 0.672825 0.357315 2.180788 21 1 0 0.593489 -1.953752 1.103523 22 1 0 1.740269 0.638901 -1.462535 23 1 0 3.329304 0.135154 -0.647538 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9302353 1.0810558 1.0405684 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 385.9683238657 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\WLT_exercise 2_exo product_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.993372 0.114558 -0.009371 0.000923 Ang= 13.20 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.147421951223 A.U. after 15 cycles NFock= 14 Conv=0.58D-08 -V/T= 1.0039 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 -0.009707292 0.023066406 -0.001886772 2 6 -0.000122270 -0.021789214 -0.002290190 3 6 0.031827628 0.012607984 0.007266605 4 6 0.015635163 -0.012096292 0.020444180 5 6 -0.011145712 0.013163099 -0.015539810 6 6 -0.030363335 -0.009983863 0.015417207 7 6 -0.013711985 -0.009051790 -0.027220103 8 6 -0.007828628 0.015969375 -0.005450798 9 8 0.005320827 0.008537528 -0.000277638 10 8 0.008818849 0.004844150 0.006092442 11 6 0.002382750 -0.003691167 -0.004654370 12 1 0.000523712 0.003980112 0.004830445 13 1 0.002753938 -0.004838933 0.001421156 14 1 -0.000108999 0.001403610 0.002303888 15 1 0.001157295 -0.001265224 0.001295863 16 1 0.002799817 0.002638240 -0.000057102 17 1 -0.004359178 0.000377872 -0.000616691 18 1 0.001336197 0.006000083 -0.001254159 19 1 -0.001169955 -0.024525271 0.009442144 20 1 0.006168106 -0.007543877 -0.002437311 21 1 -0.000043463 0.002121635 -0.003761259 22 1 -0.000570252 0.000793470 -0.001544738 23 1 0.000406786 -0.000717932 -0.001522990 ------------------------------------------------------------------- Cartesian Forces: Max 0.031827628 RMS 0.010463972 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019814281 RMS 0.004590308 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= -2.93D-02 DEPred=-3.38D-02 R= 8.67D-01 TightC=F SS= 1.41D+00 RLast= 6.91D-01 DXNew= 2.4000D+00 2.0741D+00 Trust test= 8.67D-01 RLast= 6.91D-01 DXMaxT set to 2.07D+00 ITU= 1 1 1 0 0 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00372 0.00674 0.00743 0.01209 0.02198 Eigenvalues --- 0.02320 0.02386 0.02708 0.02976 0.03148 Eigenvalues --- 0.03818 0.04368 0.04464 0.04696 0.05123 Eigenvalues --- 0.05391 0.05852 0.05917 0.06209 0.06614 Eigenvalues --- 0.06704 0.06998 0.07108 0.07281 0.08007 Eigenvalues --- 0.08272 0.08847 0.09460 0.09758 0.10357 Eigenvalues --- 0.11086 0.11475 0.12133 0.14114 0.14623 Eigenvalues --- 0.15426 0.15999 0.16319 0.17805 0.18172 Eigenvalues --- 0.20313 0.21231 0.23051 0.23637 0.25317 Eigenvalues --- 0.28492 0.31553 0.34678 0.36851 0.37072 Eigenvalues --- 0.37217 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37234 0.37291 0.38237 0.40470 Eigenvalues --- 0.42278 0.55074 6.91955 RFO step: Lambda=-2.92368559D-02 EMin= 3.72057813D-03 Quartic linear search produced a step of 0.47240. Iteration 1 RMS(Cart)= 0.08301314 RMS(Int)= 0.00694207 Iteration 2 RMS(Cart)= 0.00746522 RMS(Int)= 0.00284153 Iteration 3 RMS(Cart)= 0.00006795 RMS(Int)= 0.00284079 Iteration 4 RMS(Cart)= 0.00000037 RMS(Int)= 0.00284079 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57757 -0.01328 0.04994 -0.08161 -0.03627 2.54130 R2 2.79309 0.00712 0.00257 0.02313 0.02513 2.81822 R3 2.04084 -0.00384 0.01004 -0.01071 -0.00067 2.04017 R4 2.80232 0.00997 -0.01876 0.01721 -0.00421 2.79812 R5 2.01408 0.00392 0.01292 0.01154 0.02446 2.03854 R6 3.33398 -0.01471 -0.03228 -0.08792 -0.12038 3.21360 R7 3.28884 -0.01840 -0.02492 -0.16998 -0.19275 3.09609 R8 2.03571 0.00601 -0.01561 0.01275 -0.00286 2.03285 R9 2.79845 0.01618 -0.01742 0.07440 0.05740 2.85585 R10 2.91046 -0.00479 -0.01890 -0.04160 -0.06084 2.84962 R11 2.61941 -0.01981 0.06570 0.00717 0.07287 2.69228 R12 3.21725 0.00148 -0.01617 -0.02298 -0.03847 3.17877 R13 2.68226 0.00513 0.00740 0.02020 0.02808 2.71034 R14 2.06800 0.00152 0.00011 0.00320 0.00331 2.07130 R15 2.63501 0.01118 0.00208 0.03448 0.03604 2.67105 R16 2.03706 0.00375 -0.00088 0.01022 0.00933 2.04639 R17 3.11054 -0.00282 0.01176 -0.03168 -0.01604 3.09450 R18 2.04879 0.00070 0.00282 0.00319 0.00601 2.05480 R19 2.05011 -0.00032 0.00263 -0.00012 0.00250 2.05261 R20 2.06237 -0.00021 0.00204 0.00040 0.00244 2.06480 R21 2.07347 0.00051 0.00412 0.00286 0.00698 2.08045 R22 2.73784 -0.00317 -0.00173 -0.01118 -0.01255 2.72529 R23 2.74757 -0.00141 0.00082 0.00024 0.00081 2.74839 R24 2.08342 -0.00158 0.00375 -0.00274 0.00100 2.08442 R25 2.06829 0.00115 0.00279 0.00432 0.00710 2.07540 A1 1.88934 0.00219 -0.00912 0.02592 0.01611 1.90545 A2 2.25601 -0.00083 0.01984 -0.00995 0.01022 2.26623 A3 2.13766 -0.00137 -0.01077 -0.01591 -0.02632 2.11133 A4 1.92794 0.00170 0.02117 0.00867 0.02745 1.95538 A5 2.25443 -0.00295 0.00809 -0.01597 -0.00671 2.24772 A6 2.10048 0.00126 -0.02934 0.00757 -0.02060 2.07988 A7 1.83014 -0.00487 -0.04847 -0.04558 -0.09018 1.73996 A8 1.83199 -0.00386 -0.00658 -0.02510 -0.02862 1.80337 A9 2.05362 0.00264 0.01116 0.00573 0.01475 2.06837 A10 2.03760 0.00526 0.00948 0.05526 0.05382 2.09142 A11 1.86359 -0.00084 0.01646 -0.00424 0.01036 1.87395 A12 1.85642 0.00214 0.02090 0.01776 0.03848 1.89490 A13 1.91013 -0.00878 -0.03372 -0.05685 -0.08594 1.82419 A14 1.87642 0.00050 -0.00050 -0.01625 -0.01359 1.86284 A15 2.02288 0.00093 0.07156 0.04550 0.11576 2.13863 A16 2.41061 0.00592 0.02529 0.03877 0.05119 2.46180 A17 1.30744 0.00638 -0.02118 0.04129 0.03742 1.34486 A18 1.25146 -0.00611 -0.01616 -0.08166 -0.08627 1.16519 A19 1.69663 -0.00383 -0.00429 -0.00538 -0.01181 1.68482 A20 2.06631 0.00253 -0.00597 0.03088 0.02733 2.09364 A21 2.02475 0.00213 0.02048 0.00688 0.02564 2.05039 A22 1.79811 -0.00052 -0.01015 -0.00974 -0.02179 1.77632 A23 1.89563 0.00297 0.01235 0.03456 0.04929 1.94492 A24 1.94057 -0.00338 -0.01236 -0.04867 -0.06085 1.87973 A25 1.82281 0.00537 0.03609 0.03076 0.06598 1.88879 A26 2.06096 -0.00015 -0.02973 -0.02558 -0.05934 2.00162 A27 1.83590 -0.00224 -0.01174 0.00029 -0.01398 1.82192 A28 1.78551 -0.00354 0.01237 0.00887 0.02315 1.80867 A29 2.05098 0.00165 0.00880 0.01151 0.02160 2.07258 A30 1.91679 -0.00061 -0.01127 -0.02378 -0.03849 1.87829 A31 1.83990 0.00892 0.01491 0.05525 0.06963 1.90953 A32 1.90339 -0.00198 -0.00485 -0.00037 -0.00587 1.89752 A33 1.82456 -0.00204 0.00118 -0.00050 0.00152 1.82608 A34 1.95104 -0.00235 -0.00645 -0.00874 -0.01620 1.93484 A35 1.97258 -0.00254 0.00361 -0.02328 -0.02028 1.95231 A36 1.96240 0.00060 -0.00641 -0.01572 -0.02274 1.93965 A37 1.71694 -0.00536 0.01036 -0.01959 -0.01141 1.70553 A38 1.95766 0.00504 0.02156 0.04245 0.06578 2.02345 A39 1.93610 0.00098 -0.00420 0.00854 0.00395 1.94005 A40 2.02623 -0.00185 -0.01197 -0.03566 -0.04761 1.97862 A41 1.86081 0.00402 0.00212 0.03119 0.03430 1.89511 A42 1.95188 -0.00289 -0.01508 -0.02497 -0.04109 1.91078 A43 1.87332 0.00391 0.00725 0.02926 0.03719 1.91051 A44 1.91335 0.00313 -0.00553 0.00889 0.00139 1.91474 A45 1.85304 -0.00110 -0.00444 -0.00257 -0.00669 1.84634 A46 1.91887 -0.00021 0.01286 0.00012 0.01252 1.93138 A47 1.88526 0.00051 -0.00475 0.00215 -0.00250 1.88276 A48 1.92706 -0.00144 -0.00023 -0.01349 -0.01434 1.91273 A49 1.86058 0.00144 -0.00955 0.00947 0.00027 1.86085 A50 2.01155 0.00071 0.00496 0.00423 0.00912 2.02068 D1 0.00498 0.00309 -0.01089 0.02060 0.00922 0.01420 D2 -3.10854 0.00254 -0.00646 0.00916 0.00281 -3.10573 D3 3.12625 0.00222 -0.01427 0.02419 0.00907 3.13533 D4 0.01273 0.00167 -0.00983 0.01276 0.00267 0.01540 D5 -1.42480 0.00020 0.00331 0.01451 0.01487 -1.40993 D6 1.36652 -0.00259 -0.00857 -0.03956 -0.04585 1.32067 D7 0.01010 0.00391 -0.00760 0.05001 0.04126 0.05137 D8 1.73544 0.00099 0.00613 0.01118 0.01455 1.74999 D9 -1.75642 -0.00180 -0.00575 -0.04290 -0.04617 -1.80259 D10 -3.11284 0.00470 -0.00479 0.04668 0.04094 -3.07190 D11 1.06491 0.00301 0.00019 0.02332 0.02326 1.08817 D12 -1.09169 0.00130 0.01975 -0.00502 0.01584 -1.07586 D13 3.13208 -0.00011 -0.00806 -0.01244 -0.02039 3.11169 D14 -2.10190 0.00343 -0.00337 0.03315 0.02914 -2.07276 D15 2.02468 0.00172 0.01619 0.00481 0.02172 2.04640 D16 -0.03473 0.00031 -0.01162 -0.00261 -0.01451 -0.04924 D17 -1.00841 -0.00151 -0.00108 -0.04035 -0.04434 -1.05275 D18 -2.97635 -0.00073 -0.02819 -0.05961 -0.08540 -3.06175 D19 1.16183 0.00199 0.02103 -0.01145 0.00877 1.17060 D20 1.01007 -0.00681 -0.03884 -0.07317 -0.11575 0.89432 D21 -0.95786 -0.00603 -0.06594 -0.09243 -0.15681 -1.11467 D22 -3.10287 -0.00332 -0.01673 -0.04427 -0.06264 3.11768 D23 3.08318 -0.00143 0.00380 -0.01926 -0.01886 3.06433 D24 1.11525 -0.00065 -0.02331 -0.03852 -0.05992 1.05533 D25 -1.02976 0.00206 0.02591 0.00964 0.03426 -0.99551 D26 1.00043 -0.00227 -0.00382 -0.00632 -0.00899 0.99144 D27 3.09782 -0.00107 -0.00552 0.01412 0.00891 3.10672 D28 -1.08316 -0.00249 -0.01489 -0.00476 -0.01970 -1.10287 D29 -1.01703 0.00359 0.05645 0.03783 0.09580 -0.92123 D30 1.08036 0.00479 0.05474 0.05827 0.11370 1.19406 D31 -3.10062 0.00337 0.04538 0.03939 0.08509 -3.01554 D32 -3.09401 -0.00015 0.01650 -0.00388 0.01283 -3.08118 D33 -0.99662 0.00104 0.01479 0.01656 0.03073 -0.96589 D34 1.10558 -0.00037 0.00543 -0.00232 0.00212 1.10770 D35 1.28475 -0.00276 0.00003 -0.05613 -0.05301 1.23174 D36 -3.09495 -0.00492 -0.01680 -0.06105 -0.07777 3.11047 D37 -0.71913 -0.00473 -0.01890 -0.09591 -0.11395 -0.83308 D38 -1.34454 0.00516 0.03152 0.05431 0.08902 -1.25552 D39 0.55894 0.00300 0.01469 0.04939 0.06426 0.62320 D40 2.93476 0.00318 0.01260 0.01453 0.02807 2.96283 D41 -0.68085 -0.00675 -0.07484 -0.12423 -0.19399 -0.87483 D42 1.22264 -0.00891 -0.09168 -0.12914 -0.21875 1.00389 D43 -2.68473 -0.00872 -0.09377 -0.16400 -0.25493 -2.93966 D44 -1.28273 0.00259 0.01695 0.03453 0.04971 -1.23302 D45 2.85917 0.00566 0.01632 0.06887 0.08385 2.94303 D46 0.66252 0.00486 0.02291 0.06274 0.08380 0.74632 D47 1.35285 -0.00701 -0.02018 -0.08257 -0.10697 1.24588 D48 -0.78843 -0.00395 -0.02081 -0.04823 -0.07282 -0.86125 D49 -2.98508 -0.00474 -0.01421 -0.05436 -0.07288 -3.05796 D50 0.67584 0.00222 0.09010 0.07027 0.16496 0.84080 D51 -1.46544 0.00528 0.08947 0.10461 0.19910 -1.26634 D52 2.62110 0.00449 0.09606 0.09848 0.19905 2.82014 D53 -0.09498 0.00050 -0.00280 0.03172 0.03223 -0.06275 D54 2.06263 0.00106 -0.01616 0.02042 0.00663 2.06926 D55 -2.12045 -0.00138 -0.01669 0.00342 -0.01259 -2.13304 D56 -2.21402 -0.00071 0.00830 0.00348 0.01326 -2.20076 D57 -0.05641 -0.00015 -0.00505 -0.00781 -0.01234 -0.06875 D58 2.04370 -0.00259 -0.00558 -0.02482 -0.03157 2.01213 D59 2.00985 0.00211 0.02193 0.04882 0.07328 2.08313 D60 -2.11573 0.00267 0.00857 0.03752 0.04768 -2.06804 D61 -0.01562 0.00023 0.00804 0.02052 0.02846 0.01284 D62 -1.45237 0.00318 0.02001 -0.01799 0.00368 -1.44868 D63 0.39332 -0.00076 0.00576 -0.01844 -0.01410 0.37922 D64 2.42082 0.00089 0.00876 -0.00539 0.00539 2.42621 D65 1.68344 0.00583 0.04456 0.06839 0.10878 1.79222 D66 -0.30504 0.00171 0.00454 0.03671 0.04224 -0.26280 D67 -2.49604 0.00219 -0.00753 0.03024 0.02358 -2.47246 D68 0.11555 -0.00022 -0.01001 0.00207 -0.00959 0.10596 D69 2.20617 0.00152 0.01744 0.02430 0.04025 2.24642 D70 -1.88951 -0.00036 -0.01011 -0.00881 -0.01962 -1.90913 D71 -1.95018 -0.00198 -0.00987 -0.02619 -0.03639 -1.98656 D72 0.14044 -0.00024 0.01757 -0.00395 0.01345 0.15390 D73 2.32795 -0.00212 -0.00998 -0.03706 -0.04642 2.28152 D74 2.09802 0.00133 0.00148 0.02241 0.02303 2.12105 D75 -2.09455 0.00307 0.02892 0.04465 0.07287 -2.02168 D76 0.09296 0.00119 0.00138 0.01154 0.01299 0.10595 D77 -0.60409 0.00228 -0.00371 0.04419 0.04174 -0.56235 D78 1.48055 -0.00020 0.00036 0.02667 0.02742 1.50797 D79 -2.59425 0.00092 0.01186 0.03356 0.04579 -2.54846 D80 0.57451 -0.00281 -0.00499 -0.05875 -0.06450 0.51001 D81 -1.50476 -0.00114 -0.01764 -0.05010 -0.06790 -1.57266 D82 2.58154 -0.00208 -0.01716 -0.05315 -0.07031 2.51123 Item Value Threshold Converged? Maximum Force 0.019814 0.000450 NO RMS Force 0.004590 0.000300 NO Maximum Displacement 0.371228 0.001800 NO RMS Displacement 0.084289 0.001200 NO Predicted change in Energy=-2.011523D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.342871 -0.177324 0.241687 2 6 0 -3.467839 1.161590 0.228310 3 6 0 -2.160356 1.842958 0.365038 4 6 0 -1.904755 -0.533359 0.412431 5 6 0 -1.313249 -0.394646 -0.971314 6 6 0 -1.396908 1.283661 -1.047850 7 6 0 -1.626436 1.344725 1.831661 8 6 0 -1.566747 -0.291443 1.861968 9 8 0 0.086707 -0.627670 -1.178419 10 8 0 -0.046675 1.678529 -1.185046 11 6 0 0.826501 0.565357 -0.847934 12 1 0 -0.604721 -0.683805 2.200249 13 1 0 -2.366345 -0.659479 2.523206 14 1 0 -0.641967 1.771391 2.008057 15 1 0 -2.354778 1.735956 2.536130 16 1 0 -4.099905 -0.943487 0.167824 17 1 0 -4.364991 1.755799 0.152572 18 1 0 -2.136450 2.918111 0.338883 19 1 0 -0.888963 0.448493 0.596514 20 1 0 -1.855200 -0.861030 -1.802085 21 1 0 -1.955778 1.741055 -1.854781 22 1 0 1.060629 0.592117 0.229629 23 1 0 1.688602 0.625978 -1.525625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344800 0.000000 3 C 2.344162 1.480699 0.000000 4 C 1.491339 2.313003 2.390493 0.000000 5 C 2.374441 2.916029 2.740492 1.511249 0.000000 6 C 2.753935 2.435620 1.700564 2.385769 1.682133 7 C 2.791200 2.448476 1.638380 2.370416 3.313634 8 C 2.406855 2.897291 2.673731 1.507956 2.846472 9 O 3.739187 4.220798 3.679069 2.550612 1.434248 10 O 4.042854 3.737535 2.626298 3.301037 2.438841 11 C 4.372930 4.467119 3.467690 3.202415 2.348480 12 H 3.404402 3.935921 3.488915 2.215630 3.262582 13 H 2.528123 3.129877 3.310938 2.164335 3.659347 14 H 3.769939 3.394836 2.238334 3.074497 3.744195 15 H 3.146654 2.625801 2.182404 3.140447 4.233959 16 H 1.079612 2.198753 3.400738 2.246491 3.060117 17 H 2.188523 1.078750 2.216563 3.370538 3.898802 18 H 3.323645 2.206851 1.075737 3.460020 3.656315 19 H 2.557189 2.700868 1.901198 1.424695 1.830024 20 H 2.618707 3.288480 3.478662 2.239175 1.096086 21 H 3.162181 2.638442 2.231554 3.211824 2.398870 22 H 4.470235 4.564135 3.457988 3.177045 2.837475 23 H 5.392996 5.472847 4.457591 4.244095 3.218702 6 7 8 9 10 6 C 0.000000 7 C 2.889290 0.000000 8 C 3.313132 1.637537 0.000000 9 O 2.423086 3.985697 3.477199 0.000000 10 O 1.413461 3.421635 3.933917 2.310063 0.000000 11 C 2.345096 3.715447 3.715551 1.442162 1.454383 12 H 3.879256 2.301020 1.092647 3.449148 4.165604 13 H 4.179479 2.245559 1.100928 4.440778 4.959666 14 H 3.185339 1.087354 2.265357 4.054638 3.249446 15 H 3.737244 1.086195 2.277242 5.034426 4.379245 16 H 3.707324 3.757967 3.116436 4.409062 5.013372 17 H 3.236270 3.238518 3.865670 5.222075 4.521398 18 H 2.267461 2.228013 3.597998 4.451651 2.868115 19 H 1.912968 1.694900 1.615015 2.293566 2.323014 20 H 2.319182 4.256970 3.719264 2.052904 3.178185 21 H 1.082905 3.722284 4.254012 3.200011 2.024137 22 H 2.854763 3.217646 3.216880 2.102143 2.099456 23 H 3.190797 4.772572 4.786935 2.063554 2.057922 11 12 13 14 15 11 C 0.000000 12 H 3.591688 0.000000 13 H 4.801987 1.791148 0.000000 14 H 3.430394 2.462989 3.024564 0.000000 15 H 4.789856 3.005122 2.395498 1.792718 0.000000 16 H 5.251462 4.051481 2.938319 4.765958 3.979165 17 H 5.419386 4.927908 3.930402 4.159805 3.118124 18 H 3.965232 4.334129 4.198008 2.516861 2.504606 19 H 2.245641 1.983648 2.668783 1.950262 2.751051 20 H 3.183788 4.196878 4.360050 4.787354 5.080750 21 H 3.183878 4.914120 5.009781 4.080263 4.409005 22 H 1.103029 2.878317 4.309425 2.729896 4.277069 23 H 1.098252 4.566946 5.872651 4.385252 5.837707 16 17 18 19 20 16 H 0.000000 17 H 2.712314 0.000000 18 H 4.335477 2.520332 0.000000 19 H 3.525838 3.740174 2.778779 0.000000 20 H 2.987649 4.119166 4.352557 2.898576 0.000000 21 H 3.986851 3.135919 2.496051 2.969455 2.604561 22 H 5.384516 5.549544 3.955187 1.989005 3.839473 23 H 6.231999 6.382697 4.833352 3.343473 3.853071 21 22 23 21 H 0.000000 22 H 3.842335 0.000000 23 H 3.825343 1.864514 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 -1.703963 0.472922 1.136819 2 6 0 -1.853869 -0.819563 0.796971 3 6 0 -0.899109 -1.231091 -0.257329 4 6 0 -0.619316 1.074501 0.308727 5 6 0 0.659623 0.646103 0.990388 6 6 0 0.565767 -0.979694 0.569021 7 6 0 -1.296366 -0.269330 -1.522829 8 6 0 -1.196901 1.300004 -1.065855 9 8 0 1.927629 1.019924 0.434073 10 8 0 1.726431 -1.189416 -0.209920 11 6 0 2.286946 0.091731 -0.609565 12 1 0 -0.595048 1.911150 -1.742723 13 1 0 -2.215592 1.713188 -1.005932 14 1 0 -0.616534 -0.476791 -2.345707 15 1 0 -2.314071 -0.553543 -1.774465 16 1 0 -2.244277 1.065186 1.859899 17 1 0 -2.563986 -1.539209 1.173196 18 1 0 -0.909533 -2.254572 -0.588370 19 1 0 0.058247 0.347299 -0.711979 20 1 0 0.721338 0.775348 2.077076 21 1 0 0.561171 -1.722551 1.356946 22 1 0 1.850060 0.401982 -1.573696 23 1 0 3.378881 -0.025056 -0.595557 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9634311 1.0906137 1.0400988 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 386.6632647586 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\WLT_exercise 2_exo product_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996913 0.077559 -0.009516 -0.007692 Ang= 9.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.128108312220 A.U. after 15 cycles NFock= 14 Conv=0.36D-08 -V/T= 1.0034 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 -0.003758570 0.004873391 0.000490808 2 6 -0.025028687 0.001103043 -0.002864855 3 6 0.026289205 -0.006550705 -0.007676676 4 6 0.024575481 -0.009569954 -0.015416022 5 6 -0.003923206 0.024515525 0.000780234 6 6 -0.012917803 -0.003770758 0.023798416 7 6 -0.005081370 0.003425039 -0.008486983 8 6 -0.005436731 0.010588578 0.013857822 9 8 0.000176475 0.001529044 0.003812622 10 8 0.005368582 -0.001826308 0.005363877 11 6 -0.004603329 0.001119085 -0.005375038 12 1 0.001323958 -0.000003643 0.002540633 13 1 0.001458087 -0.002318453 0.001281256 14 1 0.002407936 0.001369383 0.004482903 15 1 0.000234716 -0.000036029 0.005934891 16 1 0.002460922 0.002009596 0.000202148 17 1 -0.001115432 -0.002778986 -0.000644890 18 1 -0.000138014 0.009415316 -0.000985338 19 1 -0.004498800 -0.024691527 -0.014328664 20 1 0.003375086 -0.005205341 0.001524372 21 1 0.000235960 -0.001787327 -0.006744061 22 1 -0.000899762 -0.000319486 -0.001717367 23 1 -0.000504702 -0.001089481 0.000169912 ------------------------------------------------------------------- Cartesian Forces: Max 0.026289205 RMS 0.008892851 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022075564 RMS 0.004139185 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= -1.93D-02 DEPred=-2.01D-02 R= 9.60D-01 TightC=F SS= 1.41D+00 RLast= 8.00D-01 DXNew= 3.4881D+00 2.3989D+00 Trust test= 9.60D-01 RLast= 8.00D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 0 0 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00369 0.00626 0.00722 0.01185 0.01370 Eigenvalues --- 0.02026 0.02343 0.02557 0.02892 0.03006 Eigenvalues --- 0.03798 0.04234 0.04250 0.04568 0.05033 Eigenvalues --- 0.05640 0.05812 0.06016 0.06174 0.06668 Eigenvalues --- 0.06758 0.07204 0.07464 0.07649 0.07986 Eigenvalues --- 0.08615 0.09279 0.09788 0.09985 0.11030 Eigenvalues --- 0.11350 0.11620 0.12866 0.14110 0.14712 Eigenvalues --- 0.15357 0.16029 0.16191 0.18151 0.18698 Eigenvalues --- 0.20260 0.21484 0.23024 0.23814 0.26379 Eigenvalues --- 0.28756 0.33374 0.34856 0.36835 0.37081 Eigenvalues --- 0.37128 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37233 0.37292 0.37357 0.38880 0.40088 Eigenvalues --- 0.43564 0.54773 6.88765 RFO step: Lambda=-1.85902920D-02 EMin= 3.68917471D-03 Quartic linear search produced a step of 0.26275. Iteration 1 RMS(Cart)= 0.06017992 RMS(Int)= 0.00509476 Iteration 2 RMS(Cart)= 0.00459314 RMS(Int)= 0.00178829 Iteration 3 RMS(Cart)= 0.00004578 RMS(Int)= 0.00178776 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00178776 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54130 0.00036 -0.00953 -0.04448 -0.05518 2.48612 R2 2.81822 0.00837 0.00660 0.04479 0.05148 2.86970 R3 2.04017 -0.00317 -0.00018 -0.01341 -0.01358 2.02659 R4 2.79812 0.01894 -0.00110 0.05513 0.05310 2.85121 R5 2.03854 -0.00056 0.00643 0.00351 0.00993 2.04848 R6 3.21360 -0.01230 -0.03163 -0.07270 -0.10365 3.10995 R7 3.09609 0.00254 -0.05064 -0.03845 -0.08931 3.00678 R8 2.03285 0.00943 -0.00075 0.04001 0.03925 2.07210 R9 2.85585 -0.01022 0.01508 -0.00610 0.00884 2.86469 R10 2.84962 0.01690 -0.01599 0.14199 0.12616 2.97579 R11 2.69228 -0.02208 0.01915 0.01571 0.03486 2.72714 R12 3.17877 -0.00294 -0.01011 -0.04743 -0.05680 3.12197 R13 2.71034 -0.00303 0.00738 -0.00276 0.00458 2.71492 R14 2.07130 -0.00061 0.00087 0.00119 0.00205 2.07336 R15 2.67105 0.00260 0.00947 0.01936 0.02864 2.69970 R16 2.04639 0.00415 0.00245 0.01590 0.01835 2.06474 R17 3.09450 0.00425 -0.00422 -0.01236 -0.01658 3.07791 R18 2.05480 0.00344 0.00158 0.01006 0.01164 2.06644 R19 2.05261 0.00368 0.00066 0.00932 0.00997 2.06258 R20 2.06480 0.00195 0.00064 0.00484 0.00548 2.07028 R21 2.08045 0.00049 0.00183 0.00147 0.00330 2.08376 R22 2.72529 -0.00432 -0.00330 -0.03179 -0.03464 2.69065 R23 2.74839 -0.00487 0.00021 -0.02414 -0.02362 2.72477 R24 2.08442 -0.00188 0.00026 -0.00665 -0.00639 2.07804 R25 2.07540 -0.00056 0.00187 0.00024 0.00211 2.07750 A1 1.90545 0.00527 0.00423 0.04112 0.04528 1.95073 A2 2.26623 -0.00234 0.00269 -0.01903 -0.01631 2.24992 A3 2.11133 -0.00290 -0.00692 -0.02203 -0.02891 2.08243 A4 1.95538 -0.00681 0.00721 -0.03804 -0.03183 1.92356 A5 2.24772 0.00045 -0.00176 -0.00389 -0.00516 2.24256 A6 2.07988 0.00635 -0.00541 0.04202 0.03709 2.11697 A7 1.73996 -0.00039 -0.02370 -0.00711 -0.02978 1.71018 A8 1.80337 0.00175 -0.00752 0.01583 0.00991 1.81329 A9 2.06837 -0.00155 0.00388 -0.01912 -0.01623 2.05214 A10 2.09142 -0.00104 0.01414 0.02606 0.03674 2.12815 A11 1.87395 0.00152 0.00272 -0.01018 -0.00801 1.86594 A12 1.89490 -0.00052 0.01011 -0.00482 0.00519 1.90009 A13 1.82419 0.00309 -0.02258 -0.01238 -0.03357 1.79062 A14 1.86284 -0.00428 -0.00357 -0.03607 -0.03763 1.82521 A15 2.13863 0.00377 0.03042 0.10688 0.13616 2.27479 A16 2.46180 -0.00077 0.01345 0.01246 0.01628 2.47807 A17 1.34486 -0.01032 0.00983 -0.07077 -0.04812 1.29674 A18 1.16519 0.00749 -0.02267 0.03084 0.01968 1.18487 A19 1.68482 -0.00180 -0.00310 -0.01297 -0.01654 1.66827 A20 2.09364 -0.00141 0.00718 -0.00262 0.00564 2.09928 A21 2.05039 0.00068 0.00674 0.00402 0.00932 2.05970 A22 1.77632 0.00186 -0.00573 0.00691 0.00089 1.77721 A23 1.94492 0.00258 0.01295 0.04843 0.06159 2.00651 A24 1.87973 -0.00112 -0.01599 -0.03034 -0.04614 1.83359 A25 1.88879 0.00647 0.01734 0.03630 0.05401 1.94281 A26 2.00162 -0.00200 -0.01559 -0.00879 -0.02557 1.97605 A27 1.82192 0.00012 -0.00367 0.01665 0.01238 1.83430 A28 1.80867 -0.00251 0.00608 -0.00564 0.00051 1.80918 A29 2.07258 -0.00319 0.00568 -0.02532 -0.02064 2.05194 A30 1.87829 0.00083 -0.01011 -0.01539 -0.02602 1.85227 A31 1.90953 0.00033 0.01830 0.01276 0.03031 1.93984 A32 1.89752 0.00214 -0.00154 0.01786 0.01587 1.91339 A33 1.82608 0.00170 0.00040 0.02891 0.03061 1.85670 A34 1.93484 -0.00197 -0.00426 -0.01501 -0.02019 1.91465 A35 1.95231 -0.00043 -0.00533 -0.01625 -0.02246 1.92985 A36 1.93965 -0.00142 -0.00598 -0.02402 -0.03116 1.90850 A37 1.70553 -0.00071 -0.00300 -0.00927 -0.01264 1.69290 A38 2.02345 0.00049 0.01728 0.02491 0.04331 2.06676 A39 1.94005 0.00101 0.00104 0.00394 0.00412 1.94417 A40 1.97862 0.00027 -0.01251 -0.00635 -0.01950 1.95913 A41 1.89511 0.00044 0.00901 0.01102 0.02126 1.91637 A42 1.91078 -0.00133 -0.01080 -0.02217 -0.03328 1.87751 A43 1.91051 -0.00035 0.00977 0.01049 0.01982 1.93032 A44 1.91474 0.00009 0.00037 0.00800 0.00716 1.92189 A45 1.84634 0.00156 -0.00176 0.00306 0.00109 1.84743 A46 1.93138 -0.00073 0.00329 -0.01142 -0.00802 1.92336 A47 1.88276 -0.00124 -0.00066 0.00023 -0.00059 1.88218 A48 1.91273 -0.00090 -0.00377 -0.01113 -0.01500 1.89772 A49 1.86085 0.00109 0.00007 0.01678 0.01699 1.87784 A50 2.02068 0.00041 0.00240 0.00358 0.00599 2.02666 D1 0.01420 -0.00396 0.00242 -0.02746 -0.02554 -0.01134 D2 -3.10573 -0.00338 0.00074 -0.03302 -0.03274 -3.13847 D3 3.13533 -0.00244 0.00238 -0.02394 -0.02163 3.11370 D4 0.01540 -0.00186 0.00070 -0.02950 -0.02883 -0.01343 D5 -1.40993 0.00394 0.00391 0.03007 0.03365 -1.37627 D6 1.32067 0.00106 -0.01205 -0.01371 -0.02394 1.29673 D7 0.05137 -0.00584 0.01084 -0.04219 -0.03180 0.01956 D8 1.74999 0.00258 0.00382 0.02698 0.03010 1.78009 D9 -1.80259 -0.00030 -0.01213 -0.01680 -0.02750 -1.83009 D10 -3.07190 -0.00720 0.01076 -0.04528 -0.03536 -3.10726 D11 1.08817 -0.00160 0.00611 0.01285 0.01764 1.10580 D12 -1.07586 -0.00095 0.00416 -0.01851 -0.01393 -1.08978 D13 3.11169 -0.00072 -0.00536 -0.01319 -0.01848 3.09321 D14 -2.07276 -0.00218 0.00766 0.01730 0.02373 -2.04904 D15 2.04640 -0.00153 0.00571 -0.01406 -0.00783 2.03857 D16 -0.04924 -0.00129 -0.00381 -0.00874 -0.01239 -0.06163 D17 -1.05275 -0.00110 -0.01165 -0.01020 -0.02226 -1.07502 D18 -3.06175 -0.00111 -0.02244 -0.02213 -0.04322 -3.10497 D19 1.17060 -0.00114 0.00231 -0.00955 -0.00634 1.16426 D20 0.89432 0.00034 -0.03041 0.01499 -0.01614 0.87818 D21 -1.11467 0.00034 -0.04120 0.00306 -0.03710 -1.15177 D22 3.11768 0.00031 -0.01646 0.01564 -0.00022 3.11746 D23 3.06433 0.00020 -0.00495 0.01913 0.01293 3.07726 D24 1.05533 0.00020 -0.01574 0.00720 -0.00803 1.04730 D25 -0.99551 0.00016 0.00900 0.01978 0.02885 -0.96665 D26 0.99144 0.00213 -0.00236 0.03003 0.02872 1.02016 D27 3.10672 0.00124 0.00234 0.03047 0.03307 3.13980 D28 -1.10287 0.00152 -0.00518 0.02655 0.02125 -1.08162 D29 -0.92123 0.00188 0.02517 0.01600 0.04189 -0.87934 D30 1.19406 0.00098 0.02987 0.01645 0.04625 1.24030 D31 -3.01554 0.00127 0.02236 0.01252 0.03442 -2.98112 D32 -3.08118 0.00105 0.00337 0.01412 0.01819 -3.06299 D33 -0.96589 0.00016 0.00807 0.01456 0.02254 -0.94335 D34 1.10770 0.00044 0.00056 0.01064 0.01071 1.11841 D35 1.23174 -0.00158 -0.01393 -0.01558 -0.02842 1.20333 D36 3.11047 -0.00094 -0.02043 -0.01644 -0.03631 3.07416 D37 -0.83308 -0.00378 -0.02994 -0.06687 -0.09578 -0.92886 D38 -1.25552 0.00374 0.02339 0.08161 0.10630 -1.14922 D39 0.62320 0.00439 0.01688 0.08075 0.09841 0.72161 D40 2.96283 0.00154 0.00738 0.03032 0.03894 3.00178 D41 -0.87483 -0.00345 -0.05097 -0.11641 -0.16921 -1.04404 D42 1.00389 -0.00281 -0.05748 -0.11727 -0.17710 0.82679 D43 -2.93966 -0.00565 -0.06698 -0.16769 -0.23657 3.10696 D44 -1.23302 -0.00001 0.01306 0.03220 0.04450 -1.18852 D45 2.94303 -0.00010 0.02203 0.03467 0.05708 3.00011 D46 0.74632 0.00045 0.02202 0.04130 0.06346 0.80978 D47 1.24588 -0.00380 -0.02811 -0.06073 -0.09035 1.15553 D48 -0.86125 -0.00389 -0.01913 -0.05826 -0.07777 -0.93902 D49 -3.05796 -0.00333 -0.01915 -0.05163 -0.07139 -3.12935 D50 0.84080 0.00630 0.04334 0.16408 0.20543 1.04622 D51 -1.26634 0.00622 0.05231 0.16655 0.21801 -1.04833 D52 2.82014 0.00677 0.05230 0.17318 0.22438 3.04452 D53 -0.06275 0.00034 0.00847 -0.01428 -0.00454 -0.06728 D54 2.06926 -0.00016 0.00174 -0.00964 -0.00676 2.06250 D55 -2.13304 -0.00287 -0.00331 -0.04848 -0.05083 -2.18387 D56 -2.20076 0.00190 0.00348 -0.00922 -0.00550 -2.20626 D57 -0.06875 0.00140 -0.00324 -0.00459 -0.00772 -0.07647 D58 2.01213 -0.00131 -0.00829 -0.04342 -0.05179 1.96034 D59 2.08313 0.00115 0.01925 0.00222 0.02210 2.10523 D60 -2.06804 0.00066 0.01253 0.00685 0.01987 -2.04817 D61 0.01284 -0.00206 0.00748 -0.03198 -0.02420 -0.01136 D62 -1.44868 -0.00033 0.00097 -0.00384 -0.00267 -1.45135 D63 0.37922 -0.00181 -0.00371 -0.01601 -0.02009 0.35913 D64 2.42621 0.00151 0.00142 0.02950 0.03064 2.45685 D65 1.79222 0.00463 0.02858 0.06195 0.08983 1.88204 D66 -0.26280 -0.00057 0.01110 0.02601 0.03737 -0.22543 D67 -2.47246 0.00418 0.00620 0.06738 0.07454 -2.39792 D68 0.10596 0.00063 -0.00252 -0.00724 -0.01167 0.09429 D69 2.24642 0.00090 0.01058 0.01367 0.02301 2.26943 D70 -1.90913 -0.00031 -0.00516 -0.01094 -0.01714 -1.92628 D71 -1.98656 -0.00100 -0.00956 -0.02818 -0.03804 -2.02461 D72 0.15390 -0.00073 0.00353 -0.00727 -0.00337 0.15053 D73 2.28152 -0.00193 -0.01220 -0.03188 -0.04352 2.23801 D74 2.12105 0.00266 0.00605 0.02652 0.03122 2.15227 D75 -2.02168 0.00293 0.01915 0.04743 0.06590 -1.95578 D76 0.10595 0.00172 0.00341 0.02283 0.02575 0.13170 D77 -0.56235 0.00121 0.01097 0.03483 0.04602 -0.51633 D78 1.50797 0.00066 0.00720 0.01731 0.02468 1.53265 D79 -2.54846 -0.00022 0.01203 0.01408 0.02631 -2.52215 D80 0.51001 0.00003 -0.01695 -0.03871 -0.05535 0.45466 D81 -1.57266 0.00049 -0.01784 -0.02109 -0.03878 -1.61144 D82 2.51123 -0.00017 -0.01847 -0.02953 -0.04778 2.46345 Item Value Threshold Converged? Maximum Force 0.022076 0.000450 NO RMS Force 0.004139 0.000300 NO Maximum Displacement 0.387609 0.001800 NO RMS Displacement 0.061207 0.001200 NO Predicted change in Energy=-1.361933D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.343053 -0.146530 0.223031 2 6 0 -3.478194 1.161967 0.203642 3 6 0 -2.136079 1.827357 0.383771 4 6 0 -1.893010 -0.560342 0.402538 5 6 0 -1.322469 -0.378287 -0.990076 6 6 0 -1.418953 1.270970 -0.989018 7 6 0 -1.666706 1.355690 1.829069 8 6 0 -1.582315 -0.268426 1.918452 9 8 0 0.077434 -0.591180 -1.232937 10 8 0 -0.059320 1.688515 -1.123214 11 6 0 0.826411 0.572945 -0.899568 12 1 0 -0.627142 -0.612127 2.330441 13 1 0 -2.383584 -0.648583 2.573696 14 1 0 -0.688873 1.788757 2.057246 15 1 0 -2.406037 1.740675 2.533688 16 1 0 -4.099205 -0.903033 0.145374 17 1 0 -4.385404 1.744953 0.093322 18 1 0 -2.102424 2.922471 0.339872 19 1 0 -0.705975 0.243379 0.568775 20 1 0 -1.834922 -0.871592 -1.825439 21 1 0 -1.964572 1.746091 -1.807777 22 1 0 1.107004 0.552415 0.163482 23 1 0 1.654896 0.657393 -1.617266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315600 0.000000 3 C 2.319236 1.508796 0.000000 4 C 1.518581 2.349195 2.400113 0.000000 5 C 2.368143 2.905942 2.722918 1.515927 0.000000 6 C 2.679651 2.382183 1.645717 2.348375 1.652077 7 C 2.765169 2.441522 1.591121 2.399455 3.327575 8 C 2.447347 2.929327 2.655976 1.574719 2.922178 9 O 3.743966 4.216607 3.655503 2.560933 1.436674 10 O 3.995330 3.704929 2.569670 3.278368 2.425889 11 C 4.377477 4.482594 3.463648 3.221036 2.351748 12 H 3.469024 3.974819 3.466626 2.306927 3.400587 13 H 2.588100 3.177014 3.314711 2.227639 3.728203 14 H 3.762227 3.407202 2.212784 3.115489 3.792584 15 H 3.127087 2.629361 2.168533 3.177999 4.252180 16 H 1.072425 2.157146 3.371310 2.247413 3.045467 17 H 2.163568 1.084007 2.269497 3.409109 3.881169 18 H 3.312337 2.238454 1.096510 3.489666 3.643089 19 H 2.688075 2.943183 2.142057 1.443141 1.787890 20 H 2.645072 3.309513 3.500804 2.250362 1.097173 21 H 3.099421 2.584194 2.199751 3.195349 2.365146 22 H 4.505006 4.625712 3.491646 3.208654 2.845916 23 H 5.386323 5.469818 4.443473 4.260296 3.214140 6 7 8 9 10 6 C 0.000000 7 C 2.830225 0.000000 8 C 3.293905 1.628762 0.000000 9 O 2.401306 4.025941 3.576337 0.000000 10 O 1.428619 3.377934 3.924393 2.286427 0.000000 11 C 2.353062 3.778066 3.801460 1.423829 1.441886 12 H 3.897669 2.281309 1.095546 3.632427 4.188449 13 H 4.160304 2.255104 1.102677 4.533250 4.952915 14 H 3.175034 1.093513 2.247111 4.132387 3.243718 15 H 3.688417 1.091472 2.256883 5.078645 4.345427 16 H 3.632752 3.722057 3.143449 4.409229 4.964484 17 H 3.193110 3.248947 3.904113 5.208973 4.494235 18 H 2.227226 2.205077 3.597813 4.423940 2.799561 19 H 1.997749 1.936125 1.688651 2.134569 2.317198 20 H 2.337350 4.283049 3.800570 2.021582 3.193748 21 H 1.092615 3.669849 4.253138 3.156432 2.025321 22 H 2.867932 3.333602 3.314534 2.077934 2.075240 23 H 3.196829 4.837136 4.882414 2.048177 2.060543 11 12 13 14 15 11 C 0.000000 12 H 3.734993 0.000000 13 H 4.884646 1.773582 0.000000 14 H 3.537942 2.417166 3.013203 0.000000 15 H 4.857938 2.956595 2.389698 1.782684 0.000000 16 H 5.247105 4.112708 2.984099 4.746721 3.944624 17 H 5.433457 4.968406 3.986044 4.186079 3.142180 18 H 3.954056 4.316504 4.221546 2.496559 2.510310 19 H 2.147756 1.959993 2.762187 2.145700 2.998831 20 H 3.166483 4.335596 4.438823 4.844185 5.113912 21 H 3.160808 4.947198 5.010723 4.070336 4.363857 22 H 1.099650 3.009839 4.408598 2.887916 4.401284 23 H 1.099367 4.733261 5.964818 4.502807 5.907207 16 17 18 19 20 16 H 0.000000 17 H 2.663916 0.000000 18 H 4.319658 2.580569 0.000000 19 H 3.606597 4.002371 3.029851 0.000000 20 H 3.002011 4.127095 4.376647 2.872271 0.000000 21 H 3.922922 3.078085 2.452605 3.080619 2.620952 22 H 5.405855 5.620820 3.993584 1.883258 3.826033 23 H 6.217033 6.371351 4.804000 3.244055 3.815751 21 22 23 21 H 0.000000 22 H 3.839962 0.000000 23 H 3.784456 1.866084 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 -1.674982 0.471479 1.151101 2 6 0 -1.832854 -0.802098 0.861477 3 6 0 -0.888040 -1.206485 -0.243179 4 6 0 -0.593006 1.112656 0.300039 5 6 0 0.680191 0.652072 0.981851 6 6 0 0.525689 -0.936363 0.554812 7 6 0 -1.340742 -0.312840 -1.479353 8 6 0 -1.250512 1.273619 -1.121762 9 8 0 1.961700 0.983768 0.423510 10 8 0 1.681527 -1.183952 -0.247490 11 6 0 2.314983 0.061775 -0.602359 12 1 0 -0.707835 1.840878 -1.885921 13 1 0 -2.265457 1.698589 -1.049763 14 1 0 -0.707186 -0.532660 -2.343098 15 1 0 -2.370205 -0.597353 -1.704234 16 1 0 -2.203742 1.070105 1.866750 17 1 0 -2.525914 -1.512315 1.297748 18 1 0 -0.885546 -2.259500 -0.548937 19 1 0 0.228619 0.551220 -0.745130 20 1 0 0.782804 0.834149 2.058934 21 1 0 0.547082 -1.679590 1.355414 22 1 0 1.914845 0.398416 -1.569723 23 1 0 3.402361 -0.093348 -0.555951 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9742381 1.0822113 1.0415856 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 386.4682774653 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\WLT_exercise 2_exo product_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999940 0.008584 -0.006438 0.002372 Ang= 1.26 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.120323383664 A.U. after 15 cycles NFock= 14 Conv=0.78D-08 -V/T= 1.0032 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 0.012745129 -0.032111043 0.004689438 2 6 -0.017233637 0.039437677 0.000760157 3 6 0.007610845 -0.001947413 -0.011251224 4 6 0.028141443 0.000571155 0.018439717 5 6 -0.005021790 0.018009792 0.002896099 6 6 -0.003752022 0.004669399 0.011701798 7 6 0.004765372 -0.010118259 -0.006950740 8 6 -0.010746648 0.014815134 -0.019100075 9 8 -0.001180414 -0.013444756 -0.001541720 10 8 0.000274219 0.004258349 0.001607650 11 6 0.001578178 0.006008789 -0.002789937 12 1 -0.000433414 -0.001057972 -0.003763168 13 1 0.000980991 -0.001725396 -0.004415659 14 1 0.001098930 0.000696616 0.002110230 15 1 -0.000305788 0.000257064 0.004246943 16 1 0.000516127 -0.003754507 -0.000375505 17 1 0.003519140 -0.001157305 0.000703730 18 1 -0.001675370 0.001596807 -0.000105603 19 1 -0.023647042 -0.019025457 0.004657209 20 1 0.000099585 -0.002925895 0.002050118 21 1 0.001440858 -0.002586555 -0.005972487 22 1 0.001334194 -0.000300489 0.002049603 23 1 -0.000108886 -0.000165735 0.000353427 ------------------------------------------------------------------- Cartesian Forces: Max 0.039437677 RMS 0.010178370 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032516798 RMS 0.004812768 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= -7.78D-03 DEPred=-1.36D-02 R= 5.72D-01 TightC=F SS= 1.41D+00 RLast= 7.01D-01 DXNew= 4.0345D+00 2.1033D+00 Trust test= 5.72D-01 RLast= 7.01D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 0 0 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00379 0.00592 0.00677 0.01179 0.01572 Eigenvalues --- 0.02005 0.02384 0.02507 0.02790 0.02972 Eigenvalues --- 0.03795 0.04078 0.04230 0.04542 0.05023 Eigenvalues --- 0.05512 0.05874 0.06049 0.06158 0.06635 Eigenvalues --- 0.06914 0.07359 0.07645 0.07722 0.07901 Eigenvalues --- 0.08903 0.09162 0.09804 0.10044 0.11041 Eigenvalues --- 0.11309 0.11608 0.13603 0.13979 0.14677 Eigenvalues --- 0.15914 0.16034 0.17402 0.18253 0.19406 Eigenvalues --- 0.21583 0.21980 0.23870 0.24388 0.26799 Eigenvalues --- 0.27994 0.33020 0.34934 0.36905 0.37029 Eigenvalues --- 0.37106 0.37230 0.37230 0.37230 0.37231 Eigenvalues --- 0.37248 0.37278 0.37831 0.39182 0.41155 Eigenvalues --- 0.43107 0.55853 6.87042 RFO step: Lambda=-1.02288954D-02 EMin= 3.78591007D-03 Quartic linear search produced a step of -0.16467. Iteration 1 RMS(Cart)= 0.03251758 RMS(Int)= 0.00106924 Iteration 2 RMS(Cart)= 0.00104059 RMS(Int)= 0.00040023 Iteration 3 RMS(Cart)= 0.00000154 RMS(Int)= 0.00040022 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00040022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48612 0.03252 0.00909 0.04063 0.05000 2.53613 R2 2.86970 -0.00699 -0.00848 0.01383 0.00497 2.87467 R3 2.02659 0.00231 0.00224 -0.00356 -0.00133 2.02526 R4 2.85121 0.00241 -0.00874 0.02129 0.01314 2.86436 R5 2.04848 -0.00364 -0.00164 -0.00429 -0.00593 2.04255 R6 3.10995 -0.00618 0.01707 -0.09135 -0.07450 3.03545 R7 3.00678 0.00141 0.01471 -0.02354 -0.00863 2.99816 R8 2.07210 0.00155 -0.00646 0.02325 0.01678 2.08889 R9 2.86469 -0.00315 -0.00146 -0.00633 -0.00781 2.85688 R10 2.97579 -0.02556 -0.02077 -0.06977 -0.09059 2.88520 R11 2.72714 -0.02951 -0.00574 -0.03367 -0.03941 2.68773 R12 3.12197 0.00485 0.00935 -0.05571 -0.04674 3.07523 R13 2.71492 0.00243 -0.00075 0.00444 0.00377 2.71869 R14 2.07336 -0.00029 -0.00034 -0.00114 -0.00148 2.07188 R15 2.69970 0.00126 -0.00472 0.01883 0.01409 2.71379 R16 2.06474 0.00263 -0.00302 0.01492 0.01190 2.07664 R17 3.07791 -0.00336 0.00273 -0.03256 -0.02965 3.04826 R18 2.06644 0.00170 -0.00192 0.00971 0.00779 2.07423 R19 2.06258 0.00304 -0.00164 0.01191 0.01027 2.07285 R20 2.07028 -0.00146 -0.00090 0.00016 -0.00074 2.06954 R21 2.08376 -0.00274 -0.00054 -0.00446 -0.00500 2.07875 R22 2.69065 0.00720 0.00570 0.01304 0.01867 2.70932 R23 2.72477 0.00126 0.00389 -0.00289 0.00086 2.72563 R24 2.07804 0.00233 0.00105 -0.00069 0.00037 2.07840 R25 2.07750 -0.00033 -0.00035 -0.00121 -0.00156 2.07595 A1 1.95073 0.00074 -0.00746 0.01126 0.00343 1.95416 A2 2.24992 0.00271 0.00269 0.00969 0.01245 2.26237 A3 2.08243 -0.00346 0.00476 -0.02062 -0.01578 2.06664 A4 1.92356 -0.00757 0.00524 -0.05047 -0.04462 1.87894 A5 2.24256 0.00473 0.00085 0.01660 0.01713 2.25970 A6 2.11697 0.00286 -0.00611 0.03396 0.02754 2.14451 A7 1.71018 0.00562 0.00490 0.03541 0.04036 1.75054 A8 1.81329 -0.00117 -0.00163 0.00993 0.00843 1.82172 A9 2.05214 -0.00330 0.00267 -0.03596 -0.03326 2.01888 A10 2.12815 -0.00737 -0.00605 -0.00432 -0.01086 2.11729 A11 1.86594 0.00098 0.00132 -0.01131 -0.00975 1.85620 A12 1.90009 0.00432 -0.00085 0.00437 0.00353 1.90362 A13 1.79062 0.00115 0.00553 0.00073 0.00594 1.79656 A14 1.82521 0.00226 0.00620 -0.01303 -0.00659 1.81861 A15 2.27479 0.00260 -0.02242 0.10866 0.08572 2.36051 A16 2.47807 -0.00521 -0.00268 -0.00135 -0.00327 2.47480 A17 1.29674 0.00152 0.00792 0.00798 0.01419 1.31093 A18 1.18487 -0.00692 -0.00324 -0.01895 -0.02098 1.16389 A19 1.66827 0.00367 0.00272 0.01166 0.01434 1.68261 A20 2.09928 -0.00182 -0.00093 -0.00382 -0.00554 2.09375 A21 2.05970 -0.00172 -0.00153 -0.02078 -0.02275 2.03695 A22 1.77721 0.00024 -0.00015 0.02413 0.02405 1.80126 A23 2.00651 0.00070 -0.01014 0.03985 0.03009 2.03660 A24 1.83359 -0.00025 0.00760 -0.03136 -0.02464 1.80895 A25 1.94281 -0.00009 -0.00889 0.00213 -0.00697 1.93584 A26 1.97605 -0.00155 0.00421 -0.01594 -0.01149 1.96456 A27 1.83430 0.00287 -0.00204 0.04845 0.04660 1.88090 A28 1.80918 0.00083 -0.00008 0.00549 0.00525 1.81443 A29 2.05194 -0.00159 0.00340 -0.03044 -0.02683 2.02510 A30 1.85227 -0.00077 0.00429 -0.01405 -0.00989 1.84238 A31 1.93984 0.00008 -0.00499 -0.00439 -0.00960 1.93024 A32 1.91339 0.00091 -0.00261 0.02728 0.02477 1.93816 A33 1.85670 0.00137 -0.00504 0.03110 0.02585 1.88255 A34 1.91465 -0.00056 0.00332 -0.00254 0.00096 1.91562 A35 1.92985 -0.00090 0.00370 -0.02500 -0.02102 1.90883 A36 1.90850 -0.00086 0.00513 -0.02576 -0.02101 1.88749 A37 1.69290 0.00646 0.00208 0.00169 0.00337 1.69626 A38 2.06676 -0.00408 -0.00713 -0.00855 -0.01581 2.05095 A39 1.94417 -0.00288 -0.00068 -0.00896 -0.00962 1.93455 A40 1.95913 -0.00298 0.00321 -0.00701 -0.00335 1.95578 A41 1.91637 0.00170 -0.00350 0.03471 0.03094 1.94731 A42 1.87751 0.00219 0.00548 -0.00678 -0.00161 1.87590 A43 1.93032 -0.00196 -0.00326 -0.01403 -0.01740 1.91292 A44 1.92189 -0.00024 -0.00118 -0.00277 -0.00413 1.91776 A45 1.84743 0.00112 -0.00018 0.01306 0.01266 1.86009 A46 1.92336 -0.00031 0.00132 -0.00989 -0.00860 1.91476 A47 1.88218 -0.00033 0.00010 -0.00160 -0.00144 1.88074 A48 1.89772 0.00028 0.00247 -0.00790 -0.00537 1.89236 A49 1.87784 -0.00016 -0.00280 0.01132 0.00854 1.88638 A50 2.02666 -0.00045 -0.00099 -0.00283 -0.00384 2.02282 D1 -0.01134 0.00378 0.00421 0.01761 0.02230 0.01096 D2 -3.13847 0.00224 0.00539 0.01060 0.01651 -3.12196 D3 3.11370 0.00339 0.00356 0.04215 0.04596 -3.12353 D4 -0.01343 0.00185 0.00475 0.03514 0.04017 0.02674 D5 -1.37627 0.00169 -0.00554 0.01986 0.01358 -1.36270 D6 1.29673 -0.00237 0.00394 0.00552 0.00826 1.30499 D7 0.01956 0.00484 0.00524 0.03929 0.04525 0.06482 D8 1.78009 0.00198 -0.00496 -0.00232 -0.00742 1.77267 D9 -1.83009 -0.00208 0.00453 -0.01667 -0.01274 -1.84283 D10 -3.10726 0.00513 0.00582 0.01710 0.02426 -3.08300 D11 1.10580 -0.00333 -0.00290 0.00100 -0.00107 1.10473 D12 -1.08978 0.00282 0.00229 -0.01217 -0.00964 -1.09942 D13 3.09321 0.00014 0.00304 -0.00388 -0.00087 3.09233 D14 -2.04904 -0.00189 -0.00391 0.00733 0.00420 -2.04483 D15 2.03857 0.00425 0.00129 -0.00584 -0.00437 2.03420 D16 -0.06163 0.00158 0.00204 0.00245 0.00440 -0.05723 D17 -1.07502 -0.00176 0.00367 -0.03303 -0.02956 -1.10457 D18 -3.10497 -0.00175 0.00712 -0.03109 -0.02424 -3.12921 D19 1.16426 -0.00178 0.00104 -0.03546 -0.03464 1.12961 D20 0.87818 -0.00208 0.00266 0.00338 0.00602 0.88420 D21 -1.15177 -0.00207 0.00611 0.00532 0.01133 -1.14044 D22 3.11746 -0.00210 0.00004 0.00095 0.00093 3.11839 D23 3.07726 -0.00098 -0.00213 -0.00512 -0.00719 3.07006 D24 1.04730 -0.00097 0.00132 -0.00318 -0.00188 1.04542 D25 -0.96665 -0.00100 -0.00475 -0.00755 -0.01228 -0.97894 D26 1.02016 0.00190 -0.00473 0.00566 0.00072 1.02088 D27 3.13980 0.00186 -0.00545 0.01790 0.01228 -3.13111 D28 -1.08162 0.00209 -0.00350 0.01917 0.01582 -1.06580 D29 -0.87934 -0.00088 -0.00690 -0.04464 -0.05168 -0.93102 D30 1.24030 -0.00092 -0.00762 -0.03240 -0.04012 1.20018 D31 -2.98112 -0.00069 -0.00567 -0.03114 -0.03658 -3.01770 D32 -3.06299 -0.00035 -0.00299 -0.02886 -0.03194 -3.09493 D33 -0.94335 -0.00039 -0.00371 -0.01661 -0.02038 -0.96374 D34 1.11841 -0.00016 -0.00176 -0.01535 -0.01684 1.10157 D35 1.20333 0.00165 0.00468 -0.01027 -0.00600 1.19733 D36 3.07416 0.00378 0.00598 0.02489 0.03033 3.10448 D37 -0.92886 -0.00095 0.01577 -0.05753 -0.04194 -0.97080 D38 -1.14922 0.00244 -0.01750 0.01995 0.00209 -1.14713 D39 0.72161 0.00456 -0.01620 0.05511 0.03841 0.76002 D40 3.00178 -0.00017 -0.00641 -0.02732 -0.03385 2.96793 D41 -1.04404 -0.00094 0.02786 -0.12369 -0.09491 -1.13896 D42 0.82679 0.00118 0.02916 -0.08853 -0.05859 0.76820 D43 3.10696 -0.00355 0.03895 -0.17095 -0.13086 2.97610 D44 -1.18852 -0.00310 -0.00733 -0.03531 -0.04232 -1.23084 D45 3.00011 -0.00209 -0.00940 -0.02402 -0.03348 2.96663 D46 0.80978 0.00104 -0.01045 0.00154 -0.00914 0.80064 D47 1.15553 -0.00424 0.01488 -0.06241 -0.04739 1.10814 D48 -0.93902 -0.00322 0.01281 -0.05112 -0.03855 -0.97758 D49 -3.12935 -0.00010 0.01176 -0.02555 -0.01422 3.13962 D50 1.04622 -0.00108 -0.03383 0.08582 0.05332 1.09954 D51 -1.04833 -0.00007 -0.03590 0.09711 0.06215 -0.98618 D52 3.04452 0.00305 -0.03695 0.12268 0.08649 3.13102 D53 -0.06728 -0.00008 0.00075 0.00879 0.00941 -0.05788 D54 2.06250 -0.00148 0.00111 -0.00581 -0.00481 2.05769 D55 -2.18387 -0.00270 0.00837 -0.03573 -0.02742 -2.21129 D56 -2.20626 0.00064 0.00091 0.00317 0.00409 -2.20217 D57 -0.07647 -0.00076 0.00127 -0.01143 -0.01013 -0.08659 D58 1.96034 -0.00198 0.00853 -0.04136 -0.03273 1.92761 D59 2.10523 0.00050 -0.00364 0.00897 0.00528 2.11051 D60 -2.04817 -0.00090 -0.00327 -0.00564 -0.00894 -2.05711 D61 -0.01136 -0.00212 0.00398 -0.03556 -0.03154 -0.04290 D62 -1.45135 -0.00407 0.00044 -0.05015 -0.04941 -1.50076 D63 0.35913 -0.00012 0.00331 -0.02165 -0.01825 0.34089 D64 2.45685 0.00065 -0.00505 0.02052 0.01544 2.47229 D65 1.88204 -0.00005 -0.01479 0.03389 0.01903 1.90107 D66 -0.22543 0.00035 -0.00615 0.03635 0.03025 -0.19519 D67 -2.39792 0.00213 -0.01227 0.07550 0.06314 -2.33478 D68 0.09429 0.00108 0.00192 0.03865 0.04083 0.13512 D69 2.26943 -0.00120 -0.00379 0.02667 0.02300 2.29243 D70 -1.92628 0.00078 0.00282 0.03703 0.04003 -1.88625 D71 -2.02461 0.00026 0.00626 0.00896 0.01537 -2.00924 D72 0.15053 -0.00202 0.00055 -0.00303 -0.00247 0.14806 D73 2.23801 -0.00004 0.00717 0.00734 0.01457 2.25257 D74 2.15227 0.00226 -0.00514 0.05864 0.05363 2.20590 D75 -1.95578 -0.00002 -0.01085 0.04666 0.03580 -1.91998 D76 0.13170 0.00196 -0.00424 0.05702 0.05283 0.18453 D77 -0.51633 -0.00005 -0.00758 0.04670 0.03918 -0.47715 D78 1.53265 0.00075 -0.00406 0.03965 0.03548 1.56813 D79 -2.52215 -0.00027 -0.00433 0.02809 0.02377 -2.49838 D80 0.45466 -0.00011 0.00911 -0.04992 -0.04106 0.41360 D81 -1.61144 -0.00050 0.00639 -0.04138 -0.03505 -1.64649 D82 2.46345 -0.00001 0.00787 -0.04021 -0.03241 2.43104 Item Value Threshold Converged? Maximum Force 0.032517 0.000450 NO RMS Force 0.004813 0.000300 NO Maximum Displacement 0.170107 0.001800 NO RMS Displacement 0.032542 0.001200 NO Predicted change in Energy=-6.537609D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.354077 -0.145942 0.238831 2 6 0 -3.509326 1.186853 0.212725 3 6 0 -2.136610 1.812545 0.359911 4 6 0 -1.897278 -0.545690 0.417753 5 6 0 -1.319959 -0.348722 -0.965516 6 6 0 -1.430830 1.274784 -0.979068 7 6 0 -1.644062 1.348674 1.794965 8 6 0 -1.608958 -0.261223 1.889829 9 8 0 0.079715 -0.584500 -1.200211 10 8 0 -0.068811 1.714046 -1.098535 11 6 0 0.825277 0.601021 -0.893293 12 1 0 -0.662288 -0.628495 2.300057 13 1 0 -2.417468 -0.646471 2.528547 14 1 0 -0.649972 1.755438 2.021088 15 1 0 -2.350611 1.741440 2.536399 16 1 0 -4.088183 -0.921471 0.148088 17 1 0 -4.413280 1.771545 0.116366 18 1 0 -2.105151 2.916201 0.306588 19 1 0 -0.676507 0.153362 0.627379 20 1 0 -1.813377 -0.882866 -1.786065 21 1 0 -1.958809 1.714957 -1.836445 22 1 0 1.125513 0.586842 0.164683 23 1 0 1.642557 0.681150 -1.622971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342060 0.000000 3 C 2.309233 1.515752 0.000000 4 C 1.521209 2.375382 2.371055 0.000000 5 C 2.372595 2.922254 2.663598 1.511796 0.000000 6 C 2.683397 2.397550 1.606293 2.341540 1.627344 7 C 2.753103 2.451301 1.586556 2.355726 3.256755 8 C 2.405104 2.919075 2.630510 1.526781 2.871267 9 O 3.748881 4.244442 3.618273 2.554959 1.438667 10 O 4.005131 3.719472 2.532303 3.278540 2.416212 11 C 4.393934 4.511680 3.436726 3.232041 2.347183 12 H 3.424506 3.969644 3.449126 2.252804 3.342869 13 H 2.523997 3.149010 3.290688 2.176282 3.674460 14 H 3.755511 3.430652 2.229992 3.069470 3.714321 15 H 3.138148 2.655118 2.188140 3.150418 4.206475 16 H 1.071723 2.187300 3.365761 2.239195 3.038291 17 H 2.194006 1.080872 2.290027 3.433756 3.903157 18 H 3.307738 2.229611 1.105391 3.469908 3.590892 19 H 2.722119 3.043830 2.226281 1.422286 1.789815 20 H 2.648966 3.339931 3.460482 2.231041 1.096390 21 H 3.117129 2.623375 2.205700 3.193074 2.329253 22 H 4.539735 4.673762 3.490259 3.237891 2.851836 23 H 5.395993 5.492486 4.415198 4.266160 3.204588 6 7 8 9 10 6 C 0.000000 7 C 2.783197 0.000000 8 C 3.259083 1.613071 0.000000 9 O 2.405740 3.959754 3.536167 0.000000 10 O 1.436077 3.314702 3.899239 2.305583 0.000000 11 C 2.356126 3.726037 3.796674 1.433709 1.442339 12 H 3.868565 2.264552 1.095153 3.578321 4.170149 13 H 4.119228 2.262057 1.100029 4.488140 4.923815 14 H 3.137149 1.097636 2.236918 4.047780 3.173564 15 H 3.663643 1.096905 2.231313 5.027796 4.291865 16 H 3.627057 3.720146 3.100991 4.393499 4.965417 17 H 3.215861 3.265744 3.891213 5.241310 4.511508 18 H 2.191318 2.210206 3.584534 4.393062 2.750678 19 H 2.099348 1.930852 1.623307 2.111019 2.404955 20 H 2.335175 4.222821 3.733688 2.004007 3.203149 21 H 1.098913 3.663382 4.232352 3.138133 2.028942 22 H 2.883803 3.302840 3.342555 2.080546 2.071887 23 H 3.195734 4.788500 4.878543 2.055011 2.066564 11 12 13 14 15 11 C 0.000000 12 H 3.731225 0.000000 13 H 4.876538 1.770082 0.000000 14 H 3.464484 2.400231 3.025016 0.000000 15 H 4.811403 2.919397 2.388860 1.777052 0.000000 16 H 5.248289 4.056299 2.921215 4.742917 3.976717 17 H 5.461869 4.959702 3.955842 4.217904 3.179949 18 H 3.922650 4.315164 4.210377 2.530697 2.532266 19 H 2.183620 1.846444 2.699095 2.123623 2.994824 20 H 3.156178 4.252776 4.363105 4.775832 5.085204 21 H 3.143489 4.927818 4.983961 4.073727 4.390441 22 H 1.099844 3.038601 4.434143 2.822092 4.363664 23 H 1.098543 4.734725 5.956633 4.437223 5.862589 16 17 18 19 20 16 H 0.000000 17 H 2.712753 0.000000 18 H 4.322645 2.583386 0.000000 19 H 3.608949 4.104037 3.126853 0.000000 20 H 2.986165 4.174283 4.347096 2.861985 0.000000 21 H 3.927258 3.137053 2.461096 3.186425 2.602379 22 H 5.427514 5.664281 3.985378 1.910306 3.821326 23 H 6.208576 6.394327 4.771160 3.274247 3.796870 21 22 23 21 H 0.000000 22 H 3.845802 0.000000 23 H 3.752887 1.863313 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 -1.712730 0.437762 1.126862 2 6 0 -1.872174 -0.854706 0.802473 3 6 0 -0.857001 -1.187416 -0.272809 4 6 0 -0.610488 1.097174 0.311808 5 6 0 0.649662 0.609783 0.990041 6 6 0 0.508906 -0.947038 0.537556 7 6 0 -1.262850 -0.263569 -1.497127 8 6 0 -1.231262 1.291461 -1.069478 9 8 0 1.937151 0.987719 0.471101 10 8 0 1.675286 -1.180785 -0.266955 11 6 0 2.327860 0.071608 -0.560213 12 1 0 -0.680157 1.905045 -1.790005 13 1 0 -2.245630 1.709065 -0.987462 14 1 0 -0.594753 -0.426760 -2.352591 15 1 0 -2.280679 -0.536486 -1.801660 16 1 0 -2.232982 1.029275 1.853527 17 1 0 -2.576563 -1.578097 1.188252 18 1 0 -0.840002 -2.241347 -0.605722 19 1 0 0.241964 0.688750 -0.750931 20 1 0 0.737119 0.804029 2.065537 21 1 0 0.554526 -1.690172 1.345814 22 1 0 1.965551 0.432728 -1.533856 23 1 0 3.412576 -0.081851 -0.478745 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9956647 1.0933423 1.0464114 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.2965999060 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\WLT_exercise 2_exo product_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999836 -0.015328 0.009489 -0.001764 Ang= -2.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.114307818760 A.U. after 14 cycles NFock= 13 Conv=0.68D-08 -V/T= 1.0031 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 0.006845242 0.002371268 0.000100892 2 6 -0.004958344 0.000395702 0.000735829 3 6 -0.000258021 0.012355306 -0.004065664 4 6 0.013369388 -0.014437937 -0.003028318 5 6 -0.005749845 0.008104331 -0.001338825 6 6 0.001238437 0.001538443 0.004953439 7 6 0.000905232 -0.002077708 0.001643671 8 6 -0.003722851 0.009988189 0.001330600 9 8 0.002434008 -0.003404665 0.000976750 10 8 0.000981774 -0.000028598 0.000958086 11 6 -0.000101721 0.003160450 -0.002626040 12 1 0.001994975 -0.001894197 0.000582216 13 1 -0.000466740 -0.000824551 -0.000013869 14 1 -0.000502261 0.001067789 -0.000519525 15 1 0.000124811 0.001834545 0.000849038 16 1 -0.000103786 -0.001762524 0.000873822 17 1 0.004852869 -0.002177747 0.000620240 18 1 -0.001213996 -0.000174477 0.001969422 19 1 -0.016001467 -0.010367415 -0.002793605 20 1 -0.002078106 -0.001698815 -0.000028082 21 1 0.001418341 -0.001736080 -0.002825406 22 1 0.001474888 -0.000458191 0.001608723 23 1 -0.000482828 0.000226882 0.000036606 ------------------------------------------------------------------- Cartesian Forces: Max 0.016001467 RMS 0.004475629 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019241626 RMS 0.002122221 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= -6.02D-03 DEPred=-6.54D-03 R= 9.20D-01 TightC=F SS= 1.41D+00 RLast= 3.90D-01 DXNew= 4.0345D+00 1.1688D+00 Trust test= 9.20D-01 RLast= 3.90D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 0 0 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00387 0.00560 0.00662 0.01179 0.01698 Eigenvalues --- 0.01997 0.02389 0.02590 0.02807 0.02987 Eigenvalues --- 0.03825 0.04109 0.04280 0.04545 0.05013 Eigenvalues --- 0.05582 0.05663 0.05942 0.06037 0.06584 Eigenvalues --- 0.06690 0.07311 0.07500 0.07718 0.07968 Eigenvalues --- 0.08823 0.09077 0.09766 0.10061 0.11138 Eigenvalues --- 0.11249 0.11636 0.13683 0.14291 0.14655 Eigenvalues --- 0.15883 0.15995 0.17924 0.18222 0.19585 Eigenvalues --- 0.21645 0.21927 0.23139 0.24076 0.27406 Eigenvalues --- 0.27954 0.33390 0.35175 0.36718 0.36919 Eigenvalues --- 0.37132 0.37163 0.37230 0.37230 0.37231 Eigenvalues --- 0.37239 0.37290 0.37833 0.39310 0.40837 Eigenvalues --- 0.42141 0.58335 6.75846 RFO step: Lambda=-2.52574340D-03 EMin= 3.87144228D-03 Quartic linear search produced a step of 0.06930. Iteration 1 RMS(Cart)= 0.03096543 RMS(Int)= 0.00085983 Iteration 2 RMS(Cart)= 0.00103013 RMS(Int)= 0.00030373 Iteration 3 RMS(Cart)= 0.00000074 RMS(Int)= 0.00030373 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53613 0.00361 0.00346 -0.00020 0.00331 2.53944 R2 2.87467 -0.00461 0.00034 -0.01122 -0.01084 2.86383 R3 2.02526 0.00127 -0.00009 0.00441 0.00432 2.02958 R4 2.86436 0.00133 0.00091 -0.00137 -0.00047 2.86389 R5 2.04255 -0.00529 -0.00041 -0.01337 -0.01378 2.02877 R6 3.03545 0.00187 -0.00516 -0.01878 -0.02427 3.01118 R7 2.99816 0.00208 -0.00060 0.00023 -0.00046 2.99770 R8 2.08889 -0.00030 0.00116 0.00102 0.00218 2.09107 R9 2.85688 -0.00109 -0.00054 0.00918 0.00895 2.86583 R10 2.88520 0.00405 -0.00628 0.03901 0.03286 2.91806 R11 2.68773 -0.01924 -0.00273 0.00730 0.00457 2.69230 R12 3.07523 0.00364 -0.00324 -0.02505 -0.02841 3.04682 R13 2.71869 0.00341 0.00026 0.01295 0.01327 2.73196 R14 2.07188 0.00178 -0.00010 0.00512 0.00502 2.07690 R15 2.71379 0.00069 0.00098 0.00652 0.00740 2.72119 R16 2.07664 0.00083 0.00082 0.00425 0.00507 2.08172 R17 3.04826 0.00357 -0.00205 -0.00845 -0.01050 3.03777 R18 2.07423 -0.00017 0.00054 0.00048 0.00102 2.07525 R19 2.07285 0.00115 0.00071 0.00444 0.00515 2.07800 R20 2.06954 0.00258 -0.00005 0.00674 0.00668 2.07622 R21 2.07875 0.00062 -0.00035 0.00090 0.00055 2.07931 R22 2.70932 0.00296 0.00129 0.01614 0.01754 2.72686 R23 2.72563 -0.00024 0.00006 -0.00272 -0.00268 2.72294 R24 2.07840 0.00196 0.00003 0.00521 0.00524 2.08364 R25 2.07595 -0.00037 -0.00011 -0.00115 -0.00126 2.07469 A1 1.95416 0.00202 0.00024 -0.00042 -0.00022 1.95394 A2 2.26237 0.00023 0.00086 0.01174 0.01260 2.27497 A3 2.06664 -0.00225 -0.00109 -0.01127 -0.01236 2.05428 A4 1.87894 0.00093 -0.00309 0.00778 0.00463 1.88357 A5 2.25970 0.00037 0.00119 0.00248 0.00370 2.26339 A6 2.14451 -0.00130 0.00191 -0.01024 -0.00830 2.13621 A7 1.75054 -0.00036 0.00280 0.02309 0.02562 1.77616 A8 1.82172 -0.00117 0.00058 0.00237 0.00325 1.82496 A9 2.01888 0.00125 -0.00230 -0.01471 -0.01718 2.00169 A10 2.11729 -0.00167 -0.00075 -0.01144 -0.01251 2.10478 A11 1.85620 0.00207 -0.00068 0.00986 0.00949 1.86568 A12 1.90362 -0.00010 0.00024 -0.00926 -0.00910 1.89452 A13 1.79656 0.00116 0.00041 -0.00849 -0.00853 1.78802 A14 1.81861 -0.00097 -0.00046 -0.01569 -0.01593 1.80268 A15 2.36051 -0.00093 0.00594 0.02497 0.03038 2.39089 A16 2.47480 -0.00272 -0.00023 -0.00633 -0.00790 2.46691 A17 1.31093 -0.00183 0.00098 0.01591 0.01726 1.32819 A18 1.16389 -0.00090 -0.00145 -0.02272 -0.02260 1.14130 A19 1.68261 0.00127 0.00099 0.01480 0.01583 1.69844 A20 2.09375 -0.00021 -0.00038 -0.00857 -0.00922 2.08452 A21 2.03695 -0.00137 -0.00158 -0.01714 -0.01894 2.01801 A22 1.80126 -0.00126 0.00167 0.00370 0.00515 1.80640 A23 2.03660 0.00066 0.00209 0.01292 0.01530 2.05190 A24 1.80895 0.00093 -0.00171 -0.00081 -0.00280 1.80615 A25 1.93584 0.00090 -0.00048 -0.00005 -0.00119 1.93465 A26 1.96456 -0.00042 -0.00080 0.00526 0.00501 1.96957 A27 1.88090 0.00140 0.00323 0.02118 0.02449 1.90539 A28 1.81443 0.00061 0.00036 0.01151 0.01152 1.82595 A29 2.02510 -0.00242 -0.00186 -0.02652 -0.02793 1.99718 A30 1.84238 -0.00022 -0.00069 -0.01253 -0.01337 1.82901 A31 1.93024 0.00005 -0.00067 -0.00664 -0.00766 1.92258 A32 1.93816 -0.00111 0.00172 -0.00570 -0.00377 1.93439 A33 1.88255 0.00007 0.00179 0.00321 0.00504 1.88759 A34 1.91562 0.00125 0.00007 0.01032 0.01042 1.92604 A35 1.90883 0.00020 -0.00146 0.00889 0.00760 1.91643 A36 1.88749 -0.00047 -0.00146 -0.01009 -0.01166 1.87583 A37 1.69626 0.00191 0.00023 0.01129 0.01142 1.70768 A38 2.05095 -0.00084 -0.00110 -0.01039 -0.01162 2.03933 A39 1.93455 -0.00097 -0.00067 -0.00723 -0.00796 1.92659 A40 1.95578 -0.00016 -0.00023 0.00257 0.00250 1.95827 A41 1.94731 -0.00016 0.00214 0.01108 0.01323 1.96054 A42 1.87590 0.00028 -0.00011 -0.00488 -0.00518 1.87072 A43 1.91292 -0.00012 -0.00121 0.00208 0.00015 1.91307 A44 1.91776 0.00048 -0.00029 0.00625 0.00480 1.92256 A45 1.86009 0.00039 0.00088 0.00760 0.00780 1.86789 A46 1.91476 -0.00002 -0.00060 -0.00104 -0.00152 1.91324 A47 1.88074 -0.00020 -0.00010 -0.00122 -0.00118 1.87956 A48 1.89236 0.00065 -0.00037 0.00572 0.00542 1.89778 A49 1.88638 -0.00045 0.00059 -0.00463 -0.00381 1.88257 A50 2.02282 -0.00032 -0.00027 -0.00538 -0.00566 2.01716 D1 0.01096 -0.00027 0.00155 0.00385 0.00556 0.01651 D2 -3.12196 -0.00027 0.00114 0.00112 0.00224 -3.11972 D3 -3.12353 -0.00047 0.00318 -0.00561 -0.00229 -3.12582 D4 0.02674 -0.00048 0.00278 -0.00834 -0.00561 0.02114 D5 -1.36270 0.00172 0.00094 0.01706 0.01810 -1.34459 D6 1.30499 -0.00198 0.00057 -0.01617 -0.01581 1.28918 D7 0.06482 0.00018 0.00314 0.03348 0.03701 0.10183 D8 1.77267 0.00190 -0.00051 0.02544 0.02496 1.79763 D9 -1.84283 -0.00179 -0.00088 -0.00779 -0.00895 -1.85178 D10 -3.08300 0.00037 0.00168 0.04186 0.04387 -3.03913 D11 1.10473 -0.00210 -0.00007 -0.01184 -0.01200 1.09273 D12 -1.09942 0.00041 -0.00067 -0.01051 -0.01127 -1.11069 D13 3.09233 0.00064 -0.00006 0.00778 0.00739 3.09973 D14 -2.04483 -0.00208 0.00029 -0.00926 -0.00892 -2.05375 D15 2.03420 0.00043 -0.00030 -0.00794 -0.00819 2.02601 D16 -0.05723 0.00066 0.00030 0.01036 0.01048 -0.04676 D17 -1.10457 0.00302 -0.00205 0.04717 0.04498 -1.05959 D18 -3.12921 0.00193 -0.00168 0.02949 0.02812 -3.10109 D19 1.12961 0.00157 -0.00240 0.02871 0.02626 1.15587 D20 0.88420 0.00049 0.00042 0.06202 0.06215 0.94635 D21 -1.14044 -0.00059 0.00079 0.04434 0.04529 -1.09515 D22 3.11839 -0.00096 0.00006 0.04356 0.04342 -3.12137 D23 3.07006 0.00100 -0.00050 0.04932 0.04852 3.11858 D24 1.04542 -0.00009 -0.00013 0.03164 0.03166 1.07708 D25 -0.97894 -0.00045 -0.00085 0.03086 0.02979 -0.94915 D26 1.02088 -0.00166 0.00005 -0.01895 -0.01901 1.00187 D27 -3.13111 -0.00080 0.00085 -0.01431 -0.01361 3.13846 D28 -1.06580 -0.00197 0.00110 -0.02788 -0.02686 -1.09267 D29 -0.93102 0.00056 -0.00358 -0.04436 -0.04766 -0.97868 D30 1.20018 0.00142 -0.00278 -0.03973 -0.04226 1.15792 D31 -3.01770 0.00025 -0.00254 -0.05329 -0.05551 -3.07321 D32 -3.09493 -0.00092 -0.00221 -0.04009 -0.04234 -3.13727 D33 -0.96374 -0.00007 -0.00141 -0.03545 -0.03694 -1.00068 D34 1.10157 -0.00123 -0.00117 -0.04902 -0.05019 1.05138 D35 1.19733 -0.00110 -0.00042 0.02228 0.02188 1.21921 D36 3.10448 -0.00185 0.00210 0.03358 0.03526 3.13974 D37 -0.97080 -0.00211 -0.00291 0.00460 0.00171 -0.96909 D38 -1.14713 0.00300 0.00014 0.08443 0.08442 -1.06271 D39 0.76002 0.00224 0.00266 0.09573 0.09780 0.85782 D40 2.96793 0.00199 -0.00235 0.06676 0.06425 3.03218 D41 -1.13896 0.00015 -0.00658 -0.00587 -0.01180 -1.15076 D42 0.76820 -0.00061 -0.00406 0.00543 0.00158 0.76978 D43 2.97610 -0.00086 -0.00907 -0.02354 -0.03197 2.94413 D44 -1.23084 0.00142 -0.00293 -0.01096 -0.01417 -1.24501 D45 2.96663 0.00070 -0.00232 -0.01707 -0.01963 2.94700 D46 0.80064 0.00185 -0.00063 0.00457 0.00355 0.80418 D47 1.10814 -0.00220 -0.00328 -0.07171 -0.07513 1.03301 D48 -0.97758 -0.00292 -0.00267 -0.07782 -0.08059 -1.05817 D49 3.13962 -0.00177 -0.00099 -0.05619 -0.05742 3.08220 D50 1.09954 0.00081 0.00369 0.02319 0.02749 1.12703 D51 -0.98618 0.00009 0.00431 0.01709 0.02203 -0.96415 D52 3.13102 0.00123 0.00599 0.03872 0.04521 -3.10696 D53 -0.05788 0.00000 0.00065 -0.04109 -0.04072 -0.09860 D54 2.05769 0.00033 -0.00033 -0.02797 -0.02841 2.02929 D55 -2.21129 -0.00076 -0.00190 -0.04916 -0.05119 -2.26248 D56 -2.20217 0.00013 0.00028 -0.03821 -0.03807 -2.24024 D57 -0.08659 0.00047 -0.00070 -0.02509 -0.02576 -0.11236 D58 1.92761 -0.00063 -0.00227 -0.04628 -0.04855 1.87906 D59 2.11051 -0.00049 0.00037 -0.04565 -0.04534 2.06517 D60 -2.05711 -0.00016 -0.00062 -0.03253 -0.03302 -2.09013 D61 -0.04290 -0.00125 -0.00219 -0.05371 -0.05581 -0.09871 D62 -1.50076 -0.00133 -0.00342 -0.03621 -0.03948 -1.54024 D63 0.34089 -0.00071 -0.00126 -0.01913 -0.02051 0.32038 D64 2.47229 -0.00012 0.00107 -0.00346 -0.00238 2.46991 D65 1.90107 0.00080 0.00132 0.06825 0.06939 1.97046 D66 -0.19519 -0.00044 0.00210 0.05834 0.06083 -0.13436 D67 -2.33478 0.00213 0.00438 0.08889 0.09332 -2.24145 D68 0.13512 -0.00045 0.00283 0.01931 0.02232 0.15744 D69 2.29243 -0.00040 0.00159 0.01480 0.01646 2.30888 D70 -1.88625 -0.00026 0.00277 0.01813 0.02096 -1.86529 D71 -2.00924 0.00007 0.00106 0.02394 0.02518 -1.98406 D72 0.14806 0.00012 -0.00017 0.01943 0.01931 0.16738 D73 2.25257 0.00026 0.00101 0.02276 0.02381 2.27639 D74 2.20590 -0.00022 0.00372 0.02475 0.02855 2.23445 D75 -1.91998 -0.00017 0.00248 0.02024 0.02268 -1.89730 D76 0.18453 -0.00003 0.00366 0.02357 0.02718 0.21172 D77 -0.47715 0.00018 0.00271 0.05686 0.05975 -0.41740 D78 1.56813 0.00115 0.00246 0.06731 0.06974 1.63787 D79 -2.49838 0.00060 0.00165 0.05901 0.06084 -2.43755 D80 0.41360 0.00021 -0.00285 -0.07384 -0.07667 0.33693 D81 -1.64649 -0.00031 -0.00243 -0.07963 -0.08195 -1.72844 D82 2.43104 -0.00004 -0.00225 -0.07366 -0.07597 2.35507 Item Value Threshold Converged? Maximum Force 0.019242 0.000450 NO RMS Force 0.002122 0.000300 NO Maximum Displacement 0.162031 0.001800 NO RMS Displacement 0.030949 0.001200 NO Predicted change in Energy=-1.484281D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.356269 -0.165979 0.236063 2 6 0 -3.518964 1.167770 0.214295 3 6 0 -2.152075 1.806659 0.356370 4 6 0 -1.902872 -0.556599 0.414152 5 6 0 -1.329396 -0.321972 -0.970026 6 6 0 -1.412957 1.288113 -0.956602 7 6 0 -1.651130 1.361310 1.794113 8 6 0 -1.630648 -0.242497 1.901330 9 8 0 0.071259 -0.585196 -1.212724 10 8 0 -0.042760 1.723828 -1.035924 11 6 0 0.844920 0.595462 -0.913191 12 1 0 -0.688471 -0.618354 2.323412 13 1 0 -2.446080 -0.629895 2.530380 14 1 0 -0.654187 1.770962 2.004550 15 1 0 -2.343012 1.775849 2.541540 16 1 0 -4.078612 -0.956065 0.149558 17 1 0 -4.417953 1.747294 0.121866 18 1 0 -2.151600 2.912246 0.310296 19 1 0 -0.668240 0.109185 0.663543 20 1 0 -1.835359 -0.850687 -1.790004 21 1 0 -1.899263 1.726487 -1.842519 22 1 0 1.211256 0.544402 0.125534 23 1 0 1.619921 0.691158 -1.684909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343812 0.000000 3 C 2.314273 1.515503 0.000000 4 C 1.515475 2.371739 2.377063 0.000000 5 C 2.363726 2.901061 2.639545 1.516533 0.000000 6 C 2.704312 2.412623 1.593449 2.349883 1.612308 7 C 2.769049 2.453994 1.586312 2.376141 3.252294 8 C 2.399320 2.898392 2.618745 1.544172 2.888210 9 O 3.744686 4.242520 3.623015 2.558268 1.445691 10 O 4.021028 3.735805 2.528745 3.280714 2.417658 11 C 4.421603 4.543374 3.472861 3.261816 2.360628 12 H 3.417429 3.956046 3.448489 2.263594 3.368287 13 H 2.511484 3.122007 3.278652 2.186063 3.687092 14 H 3.765705 3.431588 2.227429 3.083200 3.699240 15 H 3.180033 2.677441 2.193712 3.187447 4.214187 16 H 1.074010 2.197288 3.374457 2.227874 3.035413 17 H 2.191080 1.073579 2.278754 3.423301 3.874697 18 H 3.306389 2.218580 1.106547 3.479301 3.574270 19 H 2.735682 3.073931 2.275420 1.424704 1.814269 20 H 2.624299 3.305437 3.430557 2.224713 1.099046 21 H 3.166197 2.676954 2.214826 3.210150 2.298299 22 H 4.623759 4.771944 3.599802 3.315614 2.899270 23 H 5.402526 5.499298 4.431604 4.286377 3.199368 6 7 8 9 10 6 C 0.000000 7 C 2.761977 0.000000 8 C 3.249298 1.607517 0.000000 9 O 2.403702 3.974491 3.565286 0.000000 10 O 1.439992 3.275268 3.874956 2.318588 0.000000 11 C 2.362130 3.761155 3.840852 1.442992 1.440919 12 H 3.862381 2.264054 1.098690 3.616980 4.145828 13 H 4.111587 2.266922 1.100323 4.511077 4.902497 14 H 3.094720 1.098177 2.240122 4.053221 3.101700 15 H 3.652381 1.099632 2.234066 5.049528 4.253482 16 H 3.655906 3.737306 3.093608 4.383466 4.987513 17 H 3.225515 3.255872 3.859382 5.232080 4.525852 18 H 2.188248 2.203993 3.571440 4.415064 2.769810 19 H 2.137602 1.952455 1.606869 2.132932 2.426207 20 H 2.333978 4.215776 3.746699 2.009708 3.226480 21 H 1.101597 3.663334 4.238568 3.102173 2.024156 22 H 2.934385 3.412440 3.442249 2.089622 2.076677 23 H 3.175710 4.822082 4.929404 2.061648 2.062061 11 12 13 14 15 11 C 0.000000 12 H 3.781565 0.000000 13 H 4.918370 1.769791 0.000000 14 H 3.484585 2.410742 3.041626 0.000000 15 H 4.846792 2.918441 2.407977 1.772149 0.000000 16 H 5.270468 4.041379 2.905144 4.754403 4.024579 17 H 5.485972 4.934788 3.916664 4.208443 3.187635 18 H 3.980394 4.319550 4.190735 2.532838 2.511272 19 H 2.238796 1.812426 2.681797 2.135415 3.018196 20 H 3.169234 4.276625 4.368919 4.760971 5.091039 21 H 3.110211 4.931458 4.997379 4.043777 4.406736 22 H 1.102615 3.129157 4.531927 2.918052 4.470612 23 H 1.097876 4.807299 6.003849 4.466503 5.894427 16 17 18 19 20 16 H 0.000000 17 H 2.724715 0.000000 18 H 4.324701 2.555186 0.000000 19 H 3.609650 4.127610 3.190970 0.000000 20 H 2.967354 4.132136 4.320988 2.881565 0.000000 21 H 3.989238 3.194220 2.470690 3.226675 2.578501 22 H 5.498607 5.756297 4.116992 2.002841 3.859718 23 H 6.209016 6.390288 4.810244 3.330105 3.785140 21 22 23 21 H 0.000000 22 H 3.865991 0.000000 23 H 3.671703 1.861786 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 -1.716903 0.678042 1.010750 2 6 0 -1.880455 -0.654918 0.962796 3 6 0 -0.860529 -1.215246 -0.008045 4 6 0 -0.613757 1.147197 0.083589 5 6 0 0.639473 0.778345 0.853806 6 6 0 0.511946 -0.821468 0.699298 7 6 0 -1.256168 -0.586051 -1.409462 8 6 0 -1.249465 1.018836 -1.317791 9 8 0 1.935516 1.070209 0.283621 10 8 0 1.667455 -1.205623 -0.069337 11 6 0 2.361600 -0.034432 -0.541271 12 1 0 -0.705490 1.480127 -2.153508 13 1 0 -2.265225 1.441852 -1.318090 14 1 0 -0.571469 -0.926481 -2.197680 15 1 0 -2.263706 -0.940021 -1.671692 16 1 0 -2.234949 1.421857 1.586827 17 1 0 -2.583686 -1.278405 1.481739 18 1 0 -0.869068 -2.317747 -0.102188 19 1 0 0.235541 0.567043 -0.902258 20 1 0 0.709356 1.187036 1.871642 21 1 0 0.604780 -1.379325 1.644651 22 1 0 2.070760 0.151692 -1.588424 23 1 0 3.434935 -0.186148 -0.367302 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9994695 1.0867975 1.0405977 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 386.8276400448 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\WLT_exercise 2_exo product_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994675 0.103049 0.001174 -0.000812 Ang= 11.83 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112524556221 A.U. after 15 cycles NFock= 14 Conv=0.43D-08 -V/T= 1.0030 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 0.005479095 0.003788160 0.000825980 2 6 -0.002325063 -0.003794360 -0.000844520 3 6 0.000213573 0.015220921 -0.000054041 4 6 0.013548570 -0.013929128 0.000551187 5 6 0.001113086 0.003143369 0.003981391 6 6 0.000348964 0.001339165 0.000488058 7 6 -0.000605828 -0.002455071 0.000905098 8 6 0.000618653 0.009157075 -0.004489424 9 8 0.002021510 0.003326212 0.003141691 10 8 -0.000189355 -0.001682769 0.002669601 11 6 -0.003136042 -0.001580003 -0.001542716 12 1 0.001069842 -0.001141694 0.000534601 13 1 -0.000532304 -0.000333518 -0.001143324 14 1 -0.000216021 0.000316773 -0.000695127 15 1 0.000339737 0.000744410 -0.000348077 16 1 -0.000341544 -0.000060803 0.000642479 17 1 0.001522153 -0.000562911 0.000328476 18 1 -0.000547142 0.000176749 0.001300742 19 1 -0.017253707 -0.010375188 -0.004802636 20 1 -0.001304000 -0.000475106 0.000325180 21 1 0.000097537 -0.000178046 -0.001001579 22 1 0.000202396 -0.000364501 -0.000569353 23 1 -0.000124109 -0.000279734 -0.000203687 ------------------------------------------------------------------- Cartesian Forces: Max 0.017253707 RMS 0.004355406 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020641028 RMS 0.002227240 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= -1.78D-03 DEPred=-1.48D-03 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 4.00D-01 DXNew= 4.0345D+00 1.1985D+00 Trust test= 1.20D+00 RLast= 4.00D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 0 0 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00354 0.00428 0.00636 0.01159 0.01505 Eigenvalues --- 0.02003 0.02361 0.02582 0.02804 0.02990 Eigenvalues --- 0.03823 0.04129 0.04333 0.04552 0.04889 Eigenvalues --- 0.05027 0.05706 0.05907 0.06138 0.06474 Eigenvalues --- 0.06681 0.07239 0.07624 0.07726 0.07886 Eigenvalues --- 0.08757 0.09050 0.09730 0.10151 0.11134 Eigenvalues --- 0.11244 0.11670 0.13670 0.14543 0.14920 Eigenvalues --- 0.15940 0.15971 0.17787 0.18506 0.19980 Eigenvalues --- 0.21803 0.22337 0.24105 0.25251 0.27684 Eigenvalues --- 0.28602 0.33381 0.35104 0.36793 0.36914 Eigenvalues --- 0.37075 0.37139 0.37230 0.37230 0.37233 Eigenvalues --- 0.37245 0.37702 0.38368 0.40528 0.41634 Eigenvalues --- 0.42004 0.56468 6.53702 RFO step: Lambda=-2.44867675D-03 EMin= 3.54090985D-03 Quartic linear search produced a step of 0.73141. Iteration 1 RMS(Cart)= 0.04604860 RMS(Int)= 0.00236471 Iteration 2 RMS(Cart)= 0.00265794 RMS(Int)= 0.00102829 Iteration 3 RMS(Cart)= 0.00000521 RMS(Int)= 0.00102829 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00102829 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53944 0.00266 0.00242 -0.01286 -0.00989 2.52955 R2 2.86383 -0.00229 -0.00793 -0.00444 -0.01208 2.85175 R3 2.02958 0.00022 0.00316 0.00271 0.00587 2.03546 R4 2.86389 0.00255 -0.00034 0.01640 0.01615 2.88004 R5 2.02877 -0.00161 -0.01008 -0.00783 -0.01791 2.01086 R6 3.01118 0.00054 -0.01775 -0.01713 -0.03662 2.97456 R7 2.99770 -0.00059 -0.00034 -0.02349 -0.02487 2.97282 R8 2.09107 0.00012 0.00160 0.00648 0.00808 2.09915 R9 2.86583 -0.00452 0.00655 -0.01542 -0.00721 2.85862 R10 2.91806 -0.00128 0.02404 -0.01311 0.01198 2.93004 R11 2.69230 -0.02064 0.00334 0.00594 0.00928 2.70158 R12 3.04682 0.00443 -0.02078 -0.01900 -0.04044 3.00638 R13 2.73196 -0.00081 0.00971 0.00221 0.01224 2.74420 R14 2.07690 0.00059 0.00367 0.00461 0.00828 2.08517 R15 2.72119 -0.00155 0.00541 -0.00034 0.00464 2.72583 R16 2.08172 0.00069 0.00371 0.00628 0.00999 2.09170 R17 3.03777 0.00185 -0.00768 -0.01807 -0.02600 3.01176 R18 2.07525 -0.00021 0.00075 0.00050 0.00125 2.07651 R19 2.07800 -0.00017 0.00377 0.00177 0.00554 2.08355 R20 2.07622 0.00151 0.00489 0.00774 0.01263 2.08886 R21 2.07931 -0.00014 0.00041 -0.00082 -0.00042 2.07889 R22 2.72686 -0.00321 0.01283 -0.02595 -0.01273 2.71413 R23 2.72294 -0.00036 -0.00196 -0.00922 -0.01122 2.71173 R24 2.08364 -0.00045 0.00383 -0.00059 0.00324 2.08688 R25 2.07469 0.00003 -0.00092 0.00030 -0.00062 2.07406 A1 1.95394 0.00232 -0.00016 0.00810 0.00792 1.96186 A2 2.27497 -0.00131 0.00922 0.00099 0.01016 2.28512 A3 2.05428 -0.00101 -0.00904 -0.00910 -0.01818 2.03610 A4 1.88357 0.00111 0.00338 0.00434 0.00757 1.89114 A5 2.26339 -0.00019 0.00270 0.00383 0.00659 2.26998 A6 2.13621 -0.00093 -0.00607 -0.00823 -0.01426 2.12195 A7 1.77616 -0.00071 0.01874 0.01658 0.03416 1.81033 A8 1.82496 -0.00044 0.00237 0.00639 0.00967 1.83463 A9 2.00169 0.00146 -0.01257 -0.01134 -0.02427 1.97743 A10 2.10478 -0.00353 -0.00915 -0.02287 -0.03218 2.07260 A11 1.86568 0.00250 0.00694 0.01581 0.02342 1.88911 A12 1.89452 0.00066 -0.00665 -0.00550 -0.01239 1.88213 A13 1.78802 0.00199 -0.00624 0.00788 -0.00094 1.78708 A14 1.80268 -0.00050 -0.01165 -0.00123 -0.01352 1.78916 A15 2.39089 -0.00146 0.02222 0.01845 0.03877 2.42966 A16 2.46691 -0.00499 -0.00578 -0.04109 -0.04985 2.41706 A17 1.32819 -0.00349 0.01263 -0.00724 0.00687 1.33507 A18 1.14130 -0.00136 -0.01653 -0.03006 -0.04220 1.09910 A19 1.69844 0.00167 0.01158 0.01688 0.02951 1.72795 A20 2.08452 -0.00036 -0.00675 -0.01399 -0.02172 2.06280 A21 2.01801 -0.00132 -0.01385 -0.01798 -0.03242 1.98559 A22 1.80640 -0.00102 0.00377 0.00212 0.00510 1.81150 A23 2.05190 -0.00038 0.01119 0.00932 0.02082 2.07272 A24 1.80615 0.00130 -0.00205 0.00620 0.00352 1.80966 A25 1.93465 0.00115 -0.00087 -0.00053 -0.00334 1.93131 A26 1.96957 -0.00081 0.00366 -0.00571 0.00016 1.96973 A27 1.90539 0.00032 0.01791 0.01403 0.03186 1.93725 A28 1.82595 -0.00066 0.00842 -0.00165 0.00550 1.83144 A29 1.99718 -0.00094 -0.02043 -0.00970 -0.02879 1.96839 A30 1.82901 0.00081 -0.00978 0.00248 -0.00761 1.82140 A31 1.92258 0.00010 -0.00560 -0.00730 -0.01415 1.90843 A32 1.93439 -0.00067 -0.00276 -0.00897 -0.01070 1.92369 A33 1.88759 -0.00019 0.00368 0.00241 0.00600 1.89358 A34 1.92604 0.00056 0.00762 0.00564 0.01323 1.93927 A35 1.91643 0.00023 0.00556 0.01301 0.01917 1.93560 A36 1.87583 -0.00005 -0.00853 -0.00449 -0.01337 1.86245 A37 1.70768 0.00360 0.00835 0.02636 0.03575 1.74344 A38 2.03933 -0.00094 -0.00850 -0.00423 -0.01433 2.02501 A39 1.92659 -0.00194 -0.00582 -0.02803 -0.03415 1.89243 A40 1.95827 -0.00031 0.00183 0.00704 0.00902 1.96729 A41 1.96054 -0.00132 0.00968 0.00312 0.01273 1.97327 A42 1.87072 0.00085 -0.00379 -0.00287 -0.00727 1.86344 A43 1.91307 0.00052 0.00011 0.00764 0.00513 1.91820 A44 1.92256 -0.00015 0.00351 0.00805 0.00715 1.92971 A45 1.86789 0.00138 0.00571 0.00975 0.01299 1.88088 A46 1.91324 -0.00050 -0.00111 -0.00521 -0.00595 1.90729 A47 1.87956 -0.00069 -0.00086 -0.00450 -0.00474 1.87482 A48 1.89778 0.00026 0.00396 0.00446 0.00883 1.90660 A49 1.88257 -0.00027 -0.00279 0.00179 -0.00029 1.88228 A50 2.01716 -0.00004 -0.00414 -0.00502 -0.00924 2.00793 D1 0.01651 -0.00106 0.00406 -0.01457 -0.01025 0.00626 D2 -3.11972 -0.00035 0.00164 -0.00091 0.00057 -3.11915 D3 -3.12582 -0.00111 -0.00168 -0.02483 -0.02626 3.13110 D4 0.02114 -0.00041 -0.00410 -0.01117 -0.01544 0.00570 D5 -1.34459 0.00263 0.01324 0.03281 0.04720 -1.29740 D6 1.28918 -0.00280 -0.01156 -0.01687 -0.02932 1.25986 D7 0.10183 -0.00052 0.02707 0.03210 0.05995 0.16178 D8 1.79763 0.00268 0.01826 0.04163 0.06072 1.85835 D9 -1.85178 -0.00275 -0.00654 -0.00804 -0.01580 -1.86758 D10 -3.03913 -0.00048 0.03209 0.04093 0.07347 -2.96566 D11 1.09273 -0.00230 -0.00878 -0.00514 -0.01422 1.07851 D12 -1.11069 0.00221 -0.00825 0.00988 0.00107 -1.10963 D13 3.09973 0.00089 0.00541 0.01861 0.02300 3.12273 D14 -2.05375 -0.00294 -0.00652 -0.01755 -0.02387 -2.07762 D15 2.02601 0.00157 -0.00599 -0.00253 -0.00858 2.01743 D16 -0.04676 0.00025 0.00766 0.00620 0.01335 -0.03340 D17 -1.05959 0.00247 0.03290 0.03751 0.07030 -0.98929 D18 -3.10109 0.00306 0.02057 0.04361 0.06549 -3.03560 D19 1.15587 0.00233 0.01920 0.03496 0.05411 1.20998 D20 0.94635 -0.00040 0.04546 0.04648 0.09097 1.03732 D21 -1.09515 0.00019 0.03313 0.05258 0.08616 -1.00899 D22 -3.12137 -0.00054 0.03176 0.04394 0.07478 -3.04659 D23 3.11858 0.00010 0.03548 0.03573 0.07032 -3.09429 D24 1.07708 0.00069 0.02315 0.04183 0.06551 1.14259 D25 -0.94915 -0.00004 0.02179 0.03319 0.05414 -0.89501 D26 1.00187 -0.00197 -0.01390 -0.00223 -0.01658 0.98529 D27 3.13846 -0.00164 -0.00995 -0.00615 -0.01654 3.12192 D28 -1.09267 -0.00219 -0.01965 -0.01525 -0.03517 -1.12784 D29 -0.97868 0.00118 -0.03486 -0.01596 -0.04969 -1.02836 D30 1.15792 0.00150 -0.03091 -0.01988 -0.04965 1.10827 D31 -3.07321 0.00095 -0.04060 -0.02898 -0.06828 -3.14149 D32 -3.13727 -0.00014 -0.03097 -0.01487 -0.04612 3.09980 D33 -1.00068 0.00018 -0.02702 -0.01879 -0.04608 -1.04676 D34 1.05138 -0.00037 -0.03671 -0.02789 -0.06471 0.98667 D35 1.21921 -0.00242 0.01600 0.00641 0.02243 1.24163 D36 3.13974 -0.00269 0.02579 0.01509 0.03964 -3.10380 D37 -0.96909 -0.00243 0.00125 -0.00743 -0.00612 -0.97520 D38 -1.06271 0.00179 0.06174 0.05074 0.11127 -0.95145 D39 0.85782 0.00152 0.07153 0.05941 0.12848 0.98630 D40 3.03218 0.00178 0.04700 0.03689 0.08272 3.11490 D41 -1.15076 -0.00044 -0.00863 -0.01117 -0.01809 -1.16885 D42 0.76978 -0.00071 0.00115 -0.00250 -0.00088 0.76890 D43 2.94413 -0.00045 -0.02338 -0.02502 -0.04663 2.89750 D44 -1.24501 0.00261 -0.01036 0.01796 0.00670 -1.23830 D45 2.94700 0.00103 -0.01436 -0.00610 -0.02139 2.92561 D46 0.80418 0.00222 0.00260 0.02463 0.02578 0.82996 D47 1.03301 -0.00098 -0.05495 -0.02434 -0.07887 0.95414 D48 -1.05817 -0.00257 -0.05895 -0.04840 -0.10697 -1.16514 D49 3.08220 -0.00137 -0.04199 -0.01767 -0.05980 3.02240 D50 1.12703 0.00138 0.02011 0.04292 0.06478 1.19181 D51 -0.96415 -0.00021 0.01611 0.01887 0.03668 -0.92747 D52 -3.10696 0.00099 0.03307 0.04959 0.08385 -3.02311 D53 -0.09860 0.00080 -0.02978 -0.02655 -0.05789 -0.15649 D54 2.02929 0.00006 -0.02078 -0.03471 -0.05616 1.97312 D55 -2.26248 0.00017 -0.03744 -0.03748 -0.07575 -2.33823 D56 -2.24024 0.00089 -0.02785 -0.01840 -0.04728 -2.28752 D57 -0.11236 0.00015 -0.01884 -0.02655 -0.04555 -0.15791 D58 1.87906 0.00026 -0.03551 -0.02933 -0.06513 1.81393 D59 2.06517 0.00017 -0.03316 -0.03198 -0.06562 1.99955 D60 -2.09013 -0.00058 -0.02415 -0.04014 -0.06390 -2.15403 D61 -0.09871 -0.00046 -0.04082 -0.04291 -0.08348 -0.18219 D62 -1.54024 -0.00140 -0.02888 -0.03344 -0.06242 -1.60266 D63 0.32038 -0.00018 -0.01500 -0.01727 -0.03242 0.28797 D64 2.46991 -0.00049 -0.00174 -0.00314 -0.00507 2.46484 D65 1.97046 0.00076 0.05075 0.05905 0.10879 2.07925 D66 -0.13436 0.00023 0.04449 0.06391 0.10922 -0.02514 D67 -2.24145 0.00122 0.06826 0.07451 0.14267 -2.09879 D68 0.15744 -0.00071 0.01632 -0.01141 0.00605 0.16349 D69 2.30888 0.00015 0.01204 0.00195 0.01477 2.32365 D70 -1.86529 0.00008 0.01533 0.00556 0.02124 -1.84405 D71 -1.98406 -0.00031 0.01841 0.00104 0.02027 -1.96379 D72 0.16738 0.00054 0.01413 0.01441 0.02900 0.19637 D73 2.27639 0.00048 0.01742 0.01801 0.03546 2.31185 D74 2.23445 -0.00074 0.02088 -0.00488 0.01646 2.25091 D75 -1.89730 0.00012 0.01659 0.00849 0.02519 -1.87211 D76 0.21172 0.00005 0.01988 0.01209 0.03165 0.24337 D77 -0.41740 -0.00017 0.04370 0.05757 0.10164 -0.31576 D78 1.63787 0.00064 0.05101 0.06559 0.11631 1.75418 D79 -2.43755 -0.00021 0.04450 0.05282 0.09782 -2.33973 D80 0.33693 0.00003 -0.05608 -0.07615 -0.13243 0.20451 D81 -1.72844 -0.00027 -0.05994 -0.07773 -0.13743 -1.86587 D82 2.35507 -0.00021 -0.05556 -0.07557 -0.13150 2.22357 Item Value Threshold Converged? Maximum Force 0.020641 0.000450 NO RMS Force 0.002227 0.000300 NO Maximum Displacement 0.238021 0.001800 NO RMS Displacement 0.045883 0.001200 NO Predicted change in Energy=-1.594898D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.365448 -0.191003 0.237802 2 6 0 -3.541397 1.135694 0.211039 3 6 0 -2.178664 1.803471 0.351612 4 6 0 -1.915602 -0.575761 0.402820 5 6 0 -1.343483 -0.280233 -0.965995 6 6 0 -1.388022 1.309286 -0.916602 7 6 0 -1.661302 1.383995 1.776806 8 6 0 -1.636285 -0.206059 1.882478 9 8 0 0.057431 -0.580084 -1.203310 10 8 0 -0.005263 1.719878 -0.909969 11 6 0 0.860396 0.575420 -0.915404 12 1 0 -0.691630 -0.590765 2.308484 13 1 0 -2.451191 -0.609648 2.501566 14 1 0 -0.664289 1.808507 1.959024 15 1 0 -2.334072 1.818062 2.534842 16 1 0 -4.075707 -0.998397 0.175918 17 1 0 -4.435476 1.706386 0.125914 18 1 0 -2.227663 2.912770 0.320294 19 1 0 -0.658459 0.040356 0.692291 20 1 0 -1.864681 -0.800645 -1.787623 21 1 0 -1.802380 1.755356 -1.841002 22 1 0 1.318994 0.461270 0.082692 23 1 0 1.571699 0.695621 -1.742573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338581 0.000000 3 C 2.323646 1.524050 0.000000 4 C 1.509081 2.368347 2.394278 0.000000 5 C 2.354875 2.867243 2.602966 1.512716 0.000000 6 C 2.737468 2.436952 1.574072 2.360639 1.590909 7 C 2.784468 2.459276 1.573151 2.406896 3.223913 8 C 2.386460 2.867658 2.583783 1.550511 2.864443 9 O 3.734206 4.230347 3.619286 2.544117 1.452167 10 O 4.032331 3.755287 2.514408 3.262325 2.407159 11 C 4.446915 4.578052 3.514161 3.281630 2.364695 12 H 3.405413 3.937145 3.431178 2.264925 3.353140 13 H 2.477046 3.079169 3.243411 2.166273 3.655066 14 H 3.775832 3.433057 2.208423 3.110030 3.657851 15 H 3.221253 2.706163 2.188803 3.232804 4.199995 16 H 1.077117 2.200242 3.388230 2.212727 3.047093 17 H 2.181184 1.064102 2.270147 3.410958 3.833972 18 H 3.306776 2.212654 1.110823 3.503433 3.554094 19 H 2.754610 3.121330 2.352798 1.429615 1.822620 20 H 2.593514 3.248913 3.384720 2.202546 1.103427 21 H 3.248526 2.760260 2.225188 3.237539 2.262707 22 H 4.732179 4.908637 3.755986 3.411821 2.956070 23 H 5.392904 5.491267 4.436008 4.287235 3.170748 6 7 8 9 10 6 C 0.000000 7 C 2.708268 0.000000 8 C 3.192609 1.593757 0.000000 9 O 2.396091 3.961406 3.539866 0.000000 10 O 1.442447 3.173964 3.763938 2.319440 0.000000 11 C 2.365152 3.776341 3.830440 1.436256 1.434984 12 H 3.807405 2.263320 1.105375 3.590807 4.021020 13 H 4.061590 2.263584 1.100103 4.474390 4.800815 14 H 3.007032 1.098840 2.238104 4.028225 2.945045 15 H 3.614738 1.102566 2.238202 5.044221 4.159292 16 H 3.707108 3.750731 3.080734 4.377224 5.013650 17 H 3.245228 3.244291 3.818171 5.213540 4.549729 18 H 2.192276 2.186172 3.537971 4.443315 2.806350 19 H 2.175082 1.996806 1.559939 2.119138 2.411368 20 H 2.331885 4.185591 3.724962 2.021035 3.252806 21 H 1.106881 3.639553 4.211774 3.052839 2.024281 22 H 3.007600 3.550156 3.523951 2.080807 2.079212 23 H 3.133490 4.828269 4.923940 2.052129 2.056487 11 12 13 14 15 11 C 0.000000 12 H 3.763273 0.000000 13 H 4.903742 1.770224 0.000000 14 H 3.479584 2.424742 3.055298 0.000000 15 H 4.863433 2.924260 2.430761 1.766305 0.000000 16 H 5.294620 4.020694 2.863357 4.764026 4.065741 17 H 5.514498 4.904783 3.865892 4.194350 3.198641 18 H 4.065251 4.311270 4.149138 2.519716 2.472636 19 H 2.275500 1.735365 2.628663 2.175088 3.059887 20 H 3.174959 4.265934 4.333315 4.720803 5.075594 21 H 3.056036 4.894515 4.987193 3.967149 4.408473 22 H 1.104327 3.178605 4.605661 3.044516 4.604217 23 H 1.097546 4.815444 5.991668 4.465420 5.900101 16 17 18 19 20 16 H 0.000000 17 H 2.729063 0.000000 18 H 4.328203 2.523408 0.000000 19 H 3.608771 4.166809 3.294169 0.000000 20 H 2.963653 4.068884 4.285385 2.883093 0.000000 21 H 4.101114 3.286998 2.488308 3.266091 2.557317 22 H 5.589465 5.887793 4.317995 2.111659 3.902088 23 H 6.200282 6.371738 4.858634 3.366235 3.748272 21 22 23 21 H 0.000000 22 H 3.888217 0.000000 23 H 3.537956 1.857518 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 -1.738239 0.972027 0.726542 2 6 0 -1.914584 -0.305615 1.084774 3 6 0 -0.877539 -1.154903 0.359532 4 6 0 -0.606832 1.142635 -0.257397 5 6 0 0.614086 0.962641 0.617401 6 6 0 0.496655 -0.600286 0.890278 7 6 0 -1.216556 -0.999954 -1.168820 8 6 0 -1.200756 0.545200 -1.559091 9 8 0 1.923329 1.110021 0.006705 10 8 0 1.632730 -1.181441 0.217786 11 6 0 2.396041 -0.166742 -0.450734 12 1 0 -0.634437 0.745345 -2.487035 13 1 0 -2.207854 0.962964 -1.705563 14 1 0 -0.499380 -1.569018 -1.776501 15 1 0 -2.209558 -1.442148 -1.353382 16 1 0 -2.269674 1.864545 1.011447 17 1 0 -2.632586 -0.740705 1.738597 18 1 0 -0.938220 -2.234532 0.613788 19 1 0 0.261889 0.337646 -1.058093 20 1 0 0.649023 1.650858 1.479194 21 1 0 0.645011 -0.861694 1.955568 22 1 0 2.232932 -0.247045 -1.539993 23 1 0 3.440733 -0.264874 -0.128869 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0197988 1.0933947 1.0421674 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.3640683003 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\WLT_exercise 2_exo product_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.988893 0.148365 0.008815 0.001309 Ang= 17.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.110242369201 A.U. after 16 cycles NFock= 15 Conv=0.36D-08 -V/T= 1.0029 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 0.004029972 -0.005512697 0.001142674 2 6 0.004310232 0.001676855 -0.001401850 3 6 -0.004737402 0.019384663 0.001152613 4 6 0.005347145 -0.017049947 -0.001843245 5 6 0.004541354 -0.004230156 0.005774197 6 6 -0.001996701 0.003803416 -0.008369890 7 6 0.000162467 -0.001274728 0.002795033 8 6 0.007505880 0.008546256 -0.002952076 9 8 -0.001316723 0.000767553 0.001818483 10 8 -0.001418803 0.002221948 0.004979401 11 6 0.001232442 -0.003035021 -0.000889879 12 1 0.000122237 0.000215080 0.001362176 13 1 -0.000875701 -0.000437236 -0.000045927 14 1 0.000712175 -0.000166351 0.000100113 15 1 0.000445395 -0.001084106 -0.000692718 16 1 -0.000880768 0.001431724 -0.000240919 17 1 -0.002715522 0.001864981 -0.000227943 18 1 0.000059589 -0.000719738 -0.000636274 19 1 -0.014717128 -0.010165330 -0.001579876 20 1 0.000404625 0.001324327 0.000122723 21 1 -0.000971198 0.001339510 0.001623333 22 1 -0.000532213 0.001045014 -0.001196618 23 1 0.001288646 0.000053984 -0.000793532 ------------------------------------------------------------------- Cartesian Forces: Max 0.019384663 RMS 0.004670530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017642424 RMS 0.002548808 Search for a local minimum. Step number 13 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 12 13 DE= -2.28D-03 DEPred=-1.59D-03 R= 1.43D+00 TightC=F SS= 1.41D+00 RLast= 6.02D-01 DXNew= 4.0345D+00 1.8072D+00 Trust test= 1.43D+00 RLast= 6.02D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 0 0 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00084 0.00398 0.00624 0.01141 0.01286 Eigenvalues --- 0.02066 0.02344 0.02607 0.02788 0.02997 Eigenvalues --- 0.03783 0.04061 0.04324 0.04432 0.04819 Eigenvalues --- 0.05038 0.05634 0.06005 0.06313 0.06677 Eigenvalues --- 0.06986 0.07343 0.07561 0.07809 0.07968 Eigenvalues --- 0.08862 0.09378 0.09672 0.10493 0.11138 Eigenvalues --- 0.11520 0.11755 0.13364 0.14284 0.15043 Eigenvalues --- 0.15930 0.17687 0.18031 0.18787 0.19985 Eigenvalues --- 0.21882 0.22681 0.24249 0.27054 0.27960 Eigenvalues --- 0.31502 0.33308 0.35561 0.36905 0.37025 Eigenvalues --- 0.37094 0.37208 0.37230 0.37231 0.37233 Eigenvalues --- 0.37640 0.38103 0.40021 0.41019 0.41417 Eigenvalues --- 0.42971 0.65640 6.30425 RFO step: Lambda=-8.69799164D-03 EMin= 8.38346734D-04 Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.10325599 RMS(Int)= 0.03330003 Iteration 2 RMS(Cart)= 0.04518175 RMS(Int)= 0.00976145 Iteration 3 RMS(Cart)= 0.00227361 RMS(Int)= 0.00958992 Iteration 4 RMS(Cart)= 0.00000554 RMS(Int)= 0.00958992 Iteration 5 RMS(Cart)= 0.00000020 RMS(Int)= 0.00958992 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52955 0.01039 -0.01977 0.00112 -0.01491 2.51464 R2 2.85175 -0.00058 -0.02417 -0.01145 -0.03404 2.81771 R3 2.03546 -0.00048 0.01175 0.00353 0.01528 2.05074 R4 2.88004 0.00083 0.03230 0.00211 0.03569 2.91572 R5 2.01086 0.00330 -0.03582 -0.00501 -0.04083 1.97003 R6 2.97456 0.00168 -0.07324 -0.02375 -0.11439 2.86017 R7 2.97282 0.00349 -0.04974 0.03129 -0.02858 2.94424 R8 2.09915 -0.00070 0.01616 0.00152 0.01768 2.11683 R9 2.85862 -0.00050 -0.01443 0.00554 0.00722 2.86584 R10 2.93004 0.00332 0.02396 0.06888 0.10368 3.03372 R11 2.70158 -0.01764 0.01856 0.01493 0.03349 2.73507 R12 3.00638 0.00997 -0.08088 -0.01050 -0.09660 2.90978 R13 2.74420 -0.00125 0.02448 0.01028 0.03770 2.78189 R14 2.08517 -0.00091 0.01656 0.00348 0.02003 2.10520 R15 2.72583 -0.00025 0.00928 0.00689 0.01326 2.73909 R16 2.09170 -0.00045 0.01997 0.00511 0.02508 2.11679 R17 3.01176 0.00340 -0.05201 -0.02214 -0.07549 2.93628 R18 2.07651 0.00060 0.00251 0.00241 0.00492 2.08143 R19 2.08355 -0.00117 0.01109 0.00052 0.01161 2.09516 R20 2.08886 0.00055 0.02526 0.01146 0.03672 2.12558 R21 2.07889 0.00078 -0.00083 0.00254 0.00171 2.08061 R22 2.71413 0.00108 -0.02546 0.00498 -0.01829 2.69584 R23 2.71173 0.00345 -0.02243 0.00658 -0.01732 2.69441 R24 2.08688 -0.00141 0.00647 -0.00064 0.00583 2.09271 R25 2.07406 0.00144 -0.00125 0.00373 0.00248 2.07654 A1 1.96186 0.00078 0.01583 0.00863 0.02468 1.98654 A2 2.28512 -0.00205 0.02032 -0.00534 0.01471 2.29983 A3 2.03610 0.00127 -0.03637 -0.00313 -0.03979 1.99631 A4 1.89114 0.00266 0.01515 0.01917 0.03454 1.92568 A5 2.26998 -0.00122 0.01317 -0.00097 0.01202 2.28200 A6 2.12195 -0.00144 -0.02852 -0.01822 -0.04701 2.07494 A7 1.81033 -0.00137 0.06833 0.02316 0.08209 1.89242 A8 1.83463 0.00066 0.01934 0.01726 0.04223 1.87687 A9 1.97743 0.00134 -0.04854 -0.01880 -0.06884 1.90859 A10 2.07260 -0.00430 -0.06436 -0.03138 -0.09393 1.97867 A11 1.88911 0.00173 0.04685 0.01281 0.06281 1.95192 A12 1.88213 0.00188 -0.02479 -0.00428 -0.02897 1.85316 A13 1.78708 0.00083 -0.00189 0.01612 -0.01237 1.77471 A14 1.78916 0.00159 -0.02705 0.01003 -0.02905 1.76012 A15 2.42966 -0.00126 0.07755 0.04624 0.10357 2.53323 A16 2.41706 -0.00759 -0.09969 -0.09805 -0.20973 2.20733 A17 1.33507 -0.00213 0.01374 0.01021 0.03880 1.37387 A18 1.09910 -0.00490 -0.08440 -0.08840 -0.11936 0.97974 A19 1.72795 0.00250 0.05902 0.04094 0.11210 1.84005 A20 2.06280 0.00028 -0.04344 -0.00993 -0.06263 2.00018 A21 1.98559 -0.00121 -0.06484 -0.02897 -0.09850 1.88709 A22 1.81150 -0.00099 0.01019 0.00387 0.00770 1.81920 A23 2.07272 -0.00178 0.04165 -0.00658 0.03611 2.10883 A24 1.80966 0.00104 0.00703 0.00263 0.00576 1.81543 A25 1.93131 0.00102 -0.00667 -0.00811 -0.02803 1.90328 A26 1.96973 -0.00170 0.00032 -0.01859 -0.00196 1.96777 A27 1.93725 -0.00084 0.06372 0.01491 0.07658 2.01384 A28 1.83144 -0.00064 0.01099 0.00575 0.00713 1.83857 A29 1.96839 0.00086 -0.05758 -0.00354 -0.05061 1.91777 A30 1.82140 0.00128 -0.01522 0.00926 -0.00788 1.81352 A31 1.90843 0.00137 -0.02829 -0.01003 -0.05026 1.85817 A32 1.92369 -0.00043 -0.02140 -0.00226 -0.01264 1.91105 A33 1.89358 -0.00004 0.01199 0.00409 0.01443 1.90802 A34 1.93927 -0.00017 0.02646 0.01264 0.03928 1.97855 A35 1.93560 -0.00120 0.03834 0.00180 0.04560 1.98120 A36 1.86245 0.00043 -0.02675 -0.00621 -0.03603 1.82642 A37 1.74344 0.00388 0.07150 0.03518 0.11736 1.86079 A38 2.02501 -0.00005 -0.02865 0.00150 -0.04396 1.98105 A39 1.89243 -0.00202 -0.06831 -0.03460 -0.10387 1.78856 A40 1.96729 -0.00052 0.01804 0.00536 0.02520 1.99249 A41 1.97327 -0.00209 0.02546 0.00016 0.02318 1.99645 A42 1.86344 0.00065 -0.01455 -0.00748 -0.02645 1.83699 A43 1.91820 0.00084 0.01026 0.00221 -0.00611 1.91209 A44 1.92971 -0.00038 0.01430 -0.00097 -0.01777 1.91194 A45 1.88088 0.00114 0.02598 0.00985 0.01657 1.89745 A46 1.90729 0.00006 -0.01191 -0.00236 -0.01011 1.89717 A47 1.87482 0.00028 -0.00949 0.00637 0.00105 1.87587 A48 1.90660 -0.00098 0.01766 -0.00805 0.01358 1.92018 A49 1.88228 -0.00012 -0.00058 0.00775 0.01190 1.89418 A50 2.00793 -0.00026 -0.01847 -0.01183 -0.03079 1.97713 D1 0.00626 -0.00038 -0.02050 0.00291 -0.01597 -0.00971 D2 -3.11915 0.00021 0.00114 0.00458 0.00501 -3.11414 D3 3.13110 -0.00053 -0.05252 0.01492 -0.03621 3.09490 D4 0.00570 0.00007 -0.03088 0.01659 -0.01522 -0.00953 D5 -1.29740 0.00299 0.09440 0.05350 0.15431 -1.14308 D6 1.25986 -0.00480 -0.05865 -0.05084 -0.11445 1.14541 D7 0.16178 0.00055 0.11990 0.09179 0.21323 0.37501 D8 1.85835 0.00315 0.12144 0.04339 0.17044 2.02879 D9 -1.86758 -0.00465 -0.03160 -0.06095 -0.09832 -1.96590 D10 -2.96566 0.00071 0.14695 0.08167 0.22935 -2.73631 D11 1.07851 -0.00177 -0.02844 -0.01325 -0.04192 1.03659 D12 -1.10963 0.00352 0.00213 0.00256 0.00051 -1.10912 D13 3.12273 0.00013 0.04600 0.00687 0.04632 -3.11414 D14 -2.07762 -0.00231 -0.04774 -0.01460 -0.05953 -2.13716 D15 2.01743 0.00299 -0.01717 0.00121 -0.01711 2.00032 D16 -0.03340 -0.00040 0.02670 0.00552 0.02870 -0.00470 D17 -0.98929 0.00117 0.14059 0.02499 0.16311 -0.82618 D18 -3.03560 0.00239 0.13098 0.03508 0.17378 -2.86182 D19 1.20998 0.00242 0.10822 0.02542 0.13150 1.34148 D20 1.03732 -0.00133 0.18193 0.04673 0.21933 1.25666 D21 -1.00899 -0.00011 0.17232 0.05682 0.23001 -0.77898 D22 -3.04659 -0.00007 0.14957 0.04715 0.18772 -2.85887 D23 -3.09429 -0.00049 0.14064 0.02840 0.16232 -2.93197 D24 1.14259 0.00073 0.13103 0.03849 0.17299 1.31558 D25 -0.89501 0.00077 0.10827 0.02882 0.13071 -0.76431 D26 0.98529 -0.00285 -0.03316 -0.02268 -0.05992 0.92537 D27 3.12192 -0.00244 -0.03309 -0.01498 -0.05141 3.07051 D28 -1.12784 -0.00218 -0.07035 -0.02134 -0.09338 -1.22122 D29 -1.02836 0.00080 -0.09937 -0.04724 -0.13799 -1.16636 D30 1.10827 0.00122 -0.09930 -0.03954 -0.12948 0.97879 D31 -3.14149 0.00147 -0.13656 -0.04590 -0.17145 2.97024 D32 3.09980 0.00002 -0.09223 -0.03751 -0.13287 2.96693 D33 -1.04676 0.00043 -0.09216 -0.02982 -0.12436 -1.17112 D34 0.98667 0.00069 -0.12942 -0.03617 -0.16633 0.82034 D35 1.24163 -0.00330 0.04485 -0.03140 0.01579 1.25742 D36 -3.10380 -0.00280 0.07929 -0.00452 0.06784 -3.03596 D37 -0.97520 -0.00217 -0.01223 -0.03552 -0.04532 -1.02052 D38 -0.95145 0.00067 0.22253 0.03099 0.23546 -0.71599 D39 0.98630 0.00117 0.25697 0.05788 0.28751 1.27382 D40 3.11490 0.00180 0.16545 0.02688 0.17435 -2.99393 D41 -1.16885 -0.00178 -0.03618 -0.07782 -0.09416 -1.26301 D42 0.76890 -0.00128 -0.00175 -0.05093 -0.04210 0.72680 D43 2.89750 -0.00065 -0.09327 -0.08193 -0.15527 2.74223 D44 -1.23830 0.00370 0.01341 0.02652 0.03202 -1.20628 D45 2.92561 0.00172 -0.04278 -0.00465 -0.05749 2.86812 D46 0.82996 0.00243 0.05156 0.03025 0.06668 0.89664 D47 0.95414 -0.00052 -0.15775 -0.03412 -0.18025 0.77389 D48 -1.16514 -0.00250 -0.21394 -0.06530 -0.26976 -1.43489 D49 3.02240 -0.00178 -0.11960 -0.03040 -0.14559 2.87681 D50 1.19181 0.00265 0.12955 0.09673 0.24359 1.43540 D51 -0.92747 0.00067 0.07336 0.06555 0.15408 -0.77338 D52 -3.02311 0.00139 0.16770 0.10045 0.27825 -2.74486 D53 -0.15649 0.00180 -0.11578 0.00643 -0.12284 -0.27933 D54 1.97312 -0.00007 -0.11233 -0.01686 -0.13612 1.83701 D55 -2.33823 0.00148 -0.15149 -0.00430 -0.16434 -2.50257 D56 -2.28752 0.00086 -0.09455 -0.00004 -0.10424 -2.39176 D57 -0.15791 -0.00101 -0.09110 -0.02333 -0.11752 -0.27542 D58 1.81393 0.00054 -0.13026 -0.01077 -0.14574 1.66818 D59 1.99955 0.00119 -0.13124 -0.00269 -0.13712 1.86243 D60 -2.15403 -0.00068 -0.12779 -0.02598 -0.15040 -2.30442 D61 -0.18219 0.00087 -0.16696 -0.01342 -0.17862 -0.36081 D62 -1.60266 -0.00203 -0.12484 -0.07926 -0.20638 -1.80904 D63 0.28797 0.00048 -0.06483 -0.03133 -0.09500 0.19297 D64 2.46484 -0.00151 -0.01014 -0.03573 -0.04727 2.41757 D65 2.07925 0.00109 0.21758 0.05352 0.26115 2.34040 D66 -0.02514 0.00121 0.21844 0.07009 0.29179 0.26665 D67 -2.09879 -0.00004 0.28533 0.06742 0.34881 -1.74997 D68 0.16349 -0.00109 0.01209 -0.00456 0.01953 0.18302 D69 2.32365 0.00101 0.02954 0.02167 0.06128 2.38494 D70 -1.84405 -0.00009 0.04248 0.01595 0.06340 -1.78065 D71 -1.96379 -0.00136 0.04054 -0.00323 0.04461 -1.91919 D72 0.19637 0.00074 0.05800 0.02300 0.08636 0.28273 D73 2.31185 -0.00036 0.07093 0.01728 0.08848 2.40033 D74 2.25091 -0.00102 0.03292 -0.00478 0.03212 2.28304 D75 -1.87211 0.00108 0.05037 0.02145 0.07388 -1.79823 D76 0.24337 -0.00002 0.06331 0.01573 0.07600 0.31937 D77 -0.31576 -0.00021 0.20328 0.07554 0.28032 -0.03544 D78 1.75418 -0.00069 0.23261 0.07024 0.30045 2.05463 D79 -2.33973 -0.00079 0.19564 0.05830 0.25724 -2.08248 D80 0.20451 -0.00095 -0.26485 -0.09131 -0.35655 -0.15204 D81 -1.86587 -0.00113 -0.27487 -0.08965 -0.36186 -2.22773 D82 2.22357 -0.00009 -0.26300 -0.07488 -0.34028 1.88330 Item Value Threshold Converged? Maximum Force 0.017642 0.000450 NO RMS Force 0.002549 0.000300 NO Maximum Displacement 0.605745 0.001800 NO RMS Displacement 0.118146 0.001200 NO Predicted change in Energy=-5.524732D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.397569 -0.262610 0.225047 2 6 0 -3.579881 1.055011 0.187981 3 6 0 -2.228655 1.787275 0.324444 4 6 0 -1.970492 -0.669204 0.371384 5 6 0 -1.376212 -0.179862 -0.935238 6 6 0 -1.332723 1.354701 -0.816162 7 6 0 -1.649045 1.445060 1.729574 8 6 0 -1.644502 -0.104918 1.838537 9 8 0 0.027643 -0.565935 -1.152629 10 8 0 0.060883 1.682428 -0.589422 11 6 0 0.874297 0.556862 -0.912561 12 1 0 -0.704706 -0.532309 2.284983 13 1 0 -2.466633 -0.520698 2.441404 14 1 0 -0.648244 1.893150 1.833460 15 1 0 -2.260835 1.941551 2.509604 16 1 0 -4.098717 -1.090457 0.198139 17 1 0 -4.453433 1.619340 0.115614 18 1 0 -2.403891 2.893654 0.320108 19 1 0 -0.653521 -0.248236 0.799350 20 1 0 -1.923992 -0.672316 -1.770990 21 1 0 -1.560714 1.820423 -1.809072 22 1 0 1.547001 0.319603 -0.065481 23 1 0 1.411447 0.770966 -1.846971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.330690 0.000000 3 C 2.361835 1.542934 0.000000 4 C 1.491067 2.365732 2.470453 0.000000 5 C 2.332165 2.764542 2.486581 1.516537 0.000000 6 C 2.821950 2.479483 1.513538 2.431708 1.539790 7 C 2.870030 2.501355 1.558027 2.533401 3.133055 8 C 2.387773 2.795616 2.492810 1.605374 2.787727 9 O 3.704332 4.175995 3.579137 2.515120 1.472114 10 O 4.050608 3.775337 2.467413 3.252661 2.377594 11 C 4.496056 4.615089 3.559832 3.353293 2.368135 12 H 3.401115 3.896619 3.398029 2.298437 3.308316 13 H 2.417745 2.966497 3.140843 2.133821 3.564674 14 H 3.846177 3.464762 2.187701 3.232903 3.534544 15 H 3.371897 2.813498 2.190835 3.387082 4.141242 16 H 1.085202 2.207335 3.434302 2.176421 3.086383 17 H 2.160685 1.042496 2.240860 3.386421 3.716277 18 H 3.310352 2.186554 1.120179 3.589487 3.475416 19 H 2.803539 3.261259 2.617229 1.447336 1.880359 20 H 2.514647 3.092441 3.245496 2.142881 1.114026 21 H 3.442485 2.941277 2.235875 3.334748 2.190609 22 H 4.987198 5.185556 4.069604 3.679857 3.090488 23 H 5.337431 5.397691 4.358700 4.293332 3.083241 6 7 8 9 10 6 C 0.000000 7 C 2.566904 0.000000 8 C 3.045508 1.553810 0.000000 9 O 2.377529 3.893903 3.457699 0.000000 10 O 1.449466 2.891010 3.463802 2.318069 0.000000 11 C 2.348782 3.759924 3.788250 1.426579 1.425819 12 H 3.684062 2.260585 1.124808 3.514917 3.708556 13 H 3.926145 2.244852 1.101009 4.374990 4.519735 14 H 2.789074 1.101444 2.232673 3.926913 2.533303 15 H 3.502357 1.108710 2.240141 4.993653 3.880912 16 H 3.828620 3.843831 3.112132 4.373391 5.060772 17 H 3.267580 3.240344 3.719089 5.144309 4.569476 18 H 2.192462 2.157500 3.445828 4.477730 2.892995 19 H 2.374995 2.173393 1.443084 2.091684 2.483249 20 H 2.317345 4.100344 3.664524 2.050017 3.298583 21 H 1.120155 3.559595 4.125410 2.940833 2.033756 22 H 3.150834 3.834525 3.740480 2.067490 2.083352 23 H 2.988943 4.755280 4.867131 2.045563 2.058207 11 12 13 14 15 11 C 0.000000 12 H 3.728784 0.000000 13 H 4.855103 1.768894 0.000000 14 H 3.412393 2.467775 3.082660 0.000000 15 H 4.843308 2.931208 2.471776 1.749275 0.000000 16 H 5.355201 4.023152 2.832060 4.845818 4.232465 17 H 5.529079 4.836188 3.733154 4.183949 3.262283 18 H 4.210295 4.299440 4.020153 2.524587 2.391831 19 H 2.431676 1.513414 2.461290 2.378013 3.209921 20 H 3.174618 4.237590 4.249907 4.604476 5.026852 21 H 2.886104 4.798894 4.936404 3.755786 4.376734 22 H 1.107415 3.364612 4.806228 3.301685 4.874566 23 H 1.098860 4.821791 5.924362 4.364309 5.816844 16 17 18 19 20 16 H 0.000000 17 H 2.734161 0.000000 18 H 4.331334 2.422048 0.000000 19 H 3.597244 4.288901 3.628352 0.000000 20 H 2.963400 3.899876 4.161626 2.898377 0.000000 21 H 4.352422 3.480327 2.529067 3.450538 2.519358 22 H 5.825109 6.142257 4.731169 2.431598 3.992550 23 H 6.165167 6.242460 4.874304 3.507974 3.635105 21 22 23 21 H 0.000000 22 H 3.866582 0.000000 23 H 3.152227 1.842772 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 -1.799313 1.161679 0.333046 2 6 0 -1.972229 0.048876 1.041923 3 6 0 -0.885854 -0.987499 0.686450 4 6 0 -0.623399 1.115779 -0.582595 5 6 0 0.528565 1.037548 0.400637 6 6 0 0.468628 -0.383915 0.989537 7 6 0 -1.071778 -1.366942 -0.813184 8 6 0 -1.082968 -0.031418 -1.607271 9 8 0 1.864360 1.119201 -0.212636 10 8 0 1.557133 -1.105679 0.360914 11 6 0 2.451654 -0.180266 -0.252603 12 1 0 -0.478333 -0.054496 -2.555468 13 1 0 -2.085167 0.308508 -1.911031 14 1 0 -0.266169 -2.051781 -1.121678 15 1 0 -2.002323 -1.958421 -0.929274 16 1 0 -2.373567 2.080902 0.278949 17 1 0 -2.708509 -0.210222 1.732979 18 1 0 -1.063567 -1.926762 1.270405 19 1 0 0.296380 0.252439 -1.292126 20 1 0 0.480458 1.932247 1.062645 21 1 0 0.751946 -0.359619 2.072998 22 1 0 2.620878 -0.461035 -1.310383 23 1 0 3.376202 -0.142990 0.340115 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0474540 1.1275090 1.0466572 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 388.7381001072 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\WLT_exercise 2_exo product_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.989843 0.140344 0.020488 -0.009710 Ang= 16.35 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.965830754256E-01 A.U. after 19 cycles NFock= 18 Conv=0.42D-08 -V/T= 1.0026 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 -0.000851066 -0.033512710 0.005198909 2 6 0.020770849 0.009448117 -0.000063234 3 6 -0.021906205 0.032836949 0.017764175 4 6 -0.006067614 -0.008380566 -0.011884482 5 6 0.005757749 -0.019840542 0.003895642 6 6 0.003196672 0.007846191 -0.034759891 7 6 -0.004301231 0.000108147 0.003195155 8 6 0.025050179 0.019425881 -0.002700517 9 8 -0.008522679 -0.001467287 0.005906632 10 8 -0.001338856 0.006389979 0.011607953 11 6 0.011639886 -0.005004761 -0.004924427 12 1 -0.001030225 0.003542499 0.003249258 13 1 -0.000244143 -0.002715064 0.000594268 14 1 0.002377825 -0.001817145 0.000052440 15 1 0.000025875 -0.005132422 -0.001326103 16 1 -0.003593646 0.005592794 -0.001928898 17 1 -0.013506574 0.006927307 -0.001649260 18 1 0.002302362 -0.001615906 -0.004449178 19 1 -0.010269732 -0.026503589 0.010392095 20 1 0.005199857 0.005308591 -0.001560304 21 1 -0.003276053 0.004327172 0.006384106 22 1 -0.003302405 0.003564616 -0.000943364 23 1 0.001889174 0.000671750 -0.002050972 ------------------------------------------------------------------- Cartesian Forces: Max 0.034759891 RMS 0.011087631 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026732993 RMS 0.005320150 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 -- RFO/linear search Update second derivatives using D2CorX and points 13 14 DE= -1.37D-02 DEPred=-5.52D-03 R= 2.47D+00 TightC=F SS= 1.41D+00 RLast= 1.58D+00 DXNew= 4.0345D+00 4.7433D+00 Trust test= 2.47D+00 RLast= 1.58D+00 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 0 0 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- -0.06164 0.00225 0.00408 0.00577 0.01114 Eigenvalues --- 0.02047 0.02127 0.02529 0.02711 0.02961 Eigenvalues --- 0.03229 0.03917 0.04045 0.04271 0.04541 Eigenvalues --- 0.04891 0.05370 0.06037 0.06433 0.06784 Eigenvalues --- 0.06853 0.07307 0.07595 0.07782 0.07887 Eigenvalues --- 0.08778 0.09078 0.09567 0.10333 0.10851 Eigenvalues --- 0.11552 0.11792 0.11910 0.13203 0.13966 Eigenvalues --- 0.15828 0.16223 0.17786 0.18075 0.19574 Eigenvalues --- 0.21801 0.22265 0.24291 0.26054 0.27549 Eigenvalues --- 0.29619 0.32657 0.34950 0.36865 0.36908 Eigenvalues --- 0.37084 0.37184 0.37211 0.37230 0.37231 Eigenvalues --- 0.37622 0.37798 0.38377 0.40335 0.40594 Eigenvalues --- 0.42489 0.58339 6.23839 RFO step: Lambda=-8.25624828D-02 EMin=-6.16412871D-02 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.07146156 RMS(Int)= 0.01942147 Iteration 2 RMS(Cart)= 0.01977748 RMS(Int)= 0.00659767 Iteration 3 RMS(Cart)= 0.00062105 RMS(Int)= 0.00655262 Iteration 4 RMS(Cart)= 0.00001970 RMS(Int)= 0.00655260 Iteration 5 RMS(Cart)= 0.00000042 RMS(Int)= 0.00655260 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51464 0.02673 0.00000 0.05546 0.05557 2.57021 R2 2.81771 0.00323 0.00000 0.01214 0.01179 2.82950 R3 2.05074 -0.00190 0.00000 -0.01076 -0.01076 2.03998 R4 2.91572 -0.00072 0.00000 0.03948 0.03990 2.95562 R5 1.97003 0.01518 0.00000 0.07604 0.07604 2.04607 R6 2.86017 0.01515 0.00000 0.22173 0.21737 3.07754 R7 2.94424 0.00507 0.00000 -0.07152 -0.07147 2.87278 R8 2.11683 -0.00194 0.00000 -0.00003 -0.00003 2.11680 R9 2.86584 0.00988 0.00000 0.09231 0.09561 2.96145 R10 3.03372 0.01413 0.00000 0.19576 0.19675 3.23047 R11 2.73507 -0.01398 0.00000 0.03825 0.03825 2.77331 R12 2.90978 0.02034 0.00000 0.07196 0.07233 2.98211 R13 2.78189 -0.00404 0.00000 -0.02727 -0.02687 2.75502 R14 2.10520 -0.00373 0.00000 -0.01387 -0.01387 2.09134 R15 2.73909 0.00349 0.00000 0.03289 0.03325 2.77234 R16 2.11679 -0.00319 0.00000 -0.01665 -0.01665 2.10013 R17 2.93628 0.00336 0.00000 -0.07277 -0.07202 2.86426 R18 2.08143 0.00143 0.00000 -0.00034 -0.00034 2.08109 R19 2.09516 -0.00325 0.00000 -0.01522 -0.01522 2.07993 R20 2.12558 -0.00092 0.00000 0.00312 0.00312 2.12870 R21 2.08061 0.00153 0.00000 -0.00149 -0.00149 2.07912 R22 2.69584 0.00845 0.00000 0.05154 0.05056 2.74640 R23 2.69441 0.00935 0.00000 0.04588 0.04480 2.73921 R24 2.09271 -0.00349 0.00000 -0.01559 -0.01559 2.07713 R25 2.07654 0.00280 0.00000 0.00122 0.00122 2.07777 A1 1.98654 -0.00340 0.00000 -0.03998 -0.03973 1.94681 A2 2.29983 -0.00496 0.00000 -0.06376 -0.06394 2.23589 A3 1.99631 0.00835 0.00000 0.10442 0.10407 2.10038 A4 1.92568 0.00715 0.00000 0.07463 0.07540 2.00109 A5 2.28200 -0.00513 0.00000 -0.06836 -0.06911 2.21289 A6 2.07494 -0.00201 0.00000 -0.00486 -0.00579 2.06915 A7 1.89242 -0.00264 0.00000 -0.00697 -0.01188 1.88054 A8 1.87687 0.00156 0.00000 0.01253 0.02073 1.89760 A9 1.90859 0.00265 0.00000 0.03113 0.02985 1.93844 A10 1.97867 -0.00621 0.00000 -0.02676 -0.03123 1.94744 A11 1.95192 0.00068 0.00000 -0.01428 -0.01243 1.93949 A12 1.85316 0.00436 0.00000 0.00770 0.00748 1.86064 A13 1.77471 -0.00021 0.00000 0.02726 0.01411 1.78882 A14 1.76012 0.00353 0.00000 0.03387 0.04597 1.80609 A15 2.53323 0.00315 0.00000 0.20681 0.19003 2.72326 A16 2.20733 -0.01267 0.00000 -0.13752 -0.13959 2.06773 A17 1.37387 0.00221 0.00000 0.10069 0.08248 1.45634 A18 0.97974 -0.00913 0.00000 -0.08597 -0.02813 0.95161 A19 1.84005 0.00512 0.00000 0.04721 0.05085 1.89090 A20 2.00018 -0.00045 0.00000 -0.04196 -0.04325 1.95693 A21 1.88709 0.00008 0.00000 0.03051 0.03068 1.91777 A22 1.81920 -0.00186 0.00000 -0.00534 -0.00685 1.81234 A23 2.10883 -0.00489 0.00000 -0.06514 -0.06532 2.04351 A24 1.81543 0.00164 0.00000 0.02542 0.02540 1.84082 A25 1.90328 -0.00095 0.00000 -0.04432 -0.04578 1.85750 A26 1.96777 -0.00303 0.00000 -0.01901 -0.01981 1.94795 A27 2.01384 -0.00174 0.00000 -0.00141 -0.00047 2.01337 A28 1.83857 -0.00052 0.00000 0.00776 0.00729 1.84586 A29 1.91777 0.00419 0.00000 0.03860 0.03938 1.95716 A30 1.81352 0.00240 0.00000 0.02361 0.02296 1.83648 A31 1.85817 0.00469 0.00000 0.02957 0.02815 1.88632 A32 1.91105 -0.00011 0.00000 -0.00308 -0.00348 1.90758 A33 1.90802 -0.00090 0.00000 -0.00077 0.00116 1.90918 A34 1.97855 -0.00207 0.00000 -0.02408 -0.02311 1.95543 A35 1.98120 -0.00394 0.00000 -0.03259 -0.03289 1.94831 A36 1.82642 0.00224 0.00000 0.03077 0.03016 1.85658 A37 1.86079 0.00569 0.00000 0.04752 0.04524 1.90604 A38 1.98105 0.00096 0.00000 0.04072 0.03850 2.01955 A39 1.78856 -0.00298 0.00000 -0.06653 -0.06679 1.72177 A40 1.99249 0.00026 0.00000 0.02859 0.02661 2.01910 A41 1.99645 -0.00492 0.00000 -0.04893 -0.04994 1.94651 A42 1.83699 0.00038 0.00000 -0.01252 -0.01114 1.82585 A43 1.91209 0.00307 0.00000 0.01975 0.02086 1.93295 A44 1.91194 -0.00172 0.00000 -0.01772 -0.01682 1.89511 A45 1.89745 0.00016 0.00000 -0.00325 -0.00435 1.89310 A46 1.89717 0.00079 0.00000 -0.00279 -0.00304 1.89413 A47 1.87587 0.00184 0.00000 0.01478 0.01484 1.89071 A48 1.92018 -0.00366 0.00000 -0.04587 -0.04581 1.87437 A49 1.89418 0.00045 0.00000 0.01766 0.01777 1.91195 A50 1.97713 0.00053 0.00000 0.02011 0.02012 1.99726 D1 -0.00971 0.00090 0.00000 0.02705 0.03741 0.02770 D2 -3.11414 0.00079 0.00000 -0.02048 -0.01211 -3.12625 D3 3.09490 0.00072 0.00000 0.05399 0.05876 -3.12953 D4 -0.00953 0.00061 0.00000 0.00646 0.00924 -0.00029 D5 -1.14308 0.00211 0.00000 -0.00870 -0.01506 -1.15814 D6 1.14541 -0.01049 0.00000 -0.13452 -0.14410 1.00131 D7 0.37501 0.00611 0.00000 0.23403 0.24963 0.62464 D8 2.02879 0.00251 0.00000 -0.02760 -0.03109 1.99771 D9 -1.96590 -0.01009 0.00000 -0.15341 -0.16013 -2.12603 D10 -2.73631 0.00651 0.00000 0.21514 0.23361 -2.50270 D11 1.03659 -0.00208 0.00000 -0.03978 -0.04040 0.99620 D12 -1.10912 0.00605 0.00000 -0.01083 -0.00794 -1.11706 D13 -3.11414 -0.00126 0.00000 -0.04250 -0.04490 3.12415 D14 -2.13716 -0.00209 0.00000 -0.00047 0.00302 -2.13414 D15 2.00032 0.00604 0.00000 0.02847 0.03547 2.03579 D16 -0.00470 -0.00128 0.00000 -0.00319 -0.00148 -0.00619 D17 -0.82618 0.00058 0.00000 0.04067 0.03684 -0.78934 D18 -2.86182 0.00364 0.00000 0.07087 0.06674 -2.79508 D19 1.34148 0.00410 0.00000 0.05519 0.05193 1.39341 D20 1.25666 -0.00315 0.00000 0.03492 0.03580 1.29246 D21 -0.77898 -0.00008 0.00000 0.06513 0.06570 -0.71328 D22 -2.85887 0.00038 0.00000 0.04945 0.05089 -2.80798 D23 -2.93197 -0.00140 0.00000 0.01545 0.01533 -2.91663 D24 1.31558 0.00166 0.00000 0.04565 0.04523 1.36081 D25 -0.76431 0.00212 0.00000 0.02997 0.03042 -0.73388 D26 0.92537 -0.00509 0.00000 -0.02149 -0.02437 0.90100 D27 3.07051 -0.00479 0.00000 -0.03429 -0.03718 3.03333 D28 -1.22122 -0.00267 0.00000 0.00029 -0.00240 -1.22362 D29 -1.16636 0.00095 0.00000 -0.00491 -0.00430 -1.17066 D30 0.97879 0.00125 0.00000 -0.01771 -0.01711 0.96168 D31 2.97024 0.00337 0.00000 0.01687 0.01767 2.98791 D32 2.96693 0.00092 0.00000 0.02446 0.02513 2.99206 D33 -1.17112 0.00123 0.00000 0.01166 0.01233 -1.15879 D34 0.82034 0.00335 0.00000 0.04624 0.04711 0.86745 D35 1.25742 -0.00292 0.00000 0.00362 0.00573 1.26314 D36 -3.03596 -0.00220 0.00000 0.00539 0.00567 -3.03029 D37 -1.02052 -0.00036 0.00000 0.03287 0.03139 -0.98913 D38 -0.71599 -0.00068 0.00000 0.00761 0.00576 -0.71023 D39 1.27382 0.00004 0.00000 0.00937 0.00570 1.27952 D40 -2.99393 0.00188 0.00000 0.03686 0.03143 -2.96250 D41 -1.26301 -0.00632 0.00000 -0.21410 -0.20418 -1.46720 D42 0.72680 -0.00560 0.00000 -0.21233 -0.20424 0.52256 D43 2.74223 -0.00376 0.00000 -0.18485 -0.17852 2.56372 D44 -1.20628 0.00611 0.00000 0.06863 0.08365 -1.12263 D45 2.86812 0.00077 0.00000 -0.03282 -0.02230 2.84582 D46 0.89664 0.00160 0.00000 0.00220 0.01386 0.91051 D47 0.77389 0.00226 0.00000 0.06275 0.06737 0.84127 D48 -1.43489 -0.00309 0.00000 -0.03870 -0.03857 -1.47347 D49 2.87681 -0.00226 0.00000 -0.00368 -0.00241 2.87440 D50 1.43540 0.01458 0.00000 0.40672 0.39902 1.83443 D51 -0.77338 0.00923 0.00000 0.30527 0.29308 -0.48031 D52 -2.74486 0.01006 0.00000 0.34030 0.32924 -2.41562 D53 -0.27933 0.00288 0.00000 0.02294 0.02224 -0.25709 D54 1.83701 -0.00151 0.00000 -0.01864 -0.02019 1.81682 D55 -2.50257 0.00282 0.00000 0.02917 0.02874 -2.47383 D56 -2.39176 0.00191 0.00000 0.05132 0.05145 -2.34031 D57 -0.27542 -0.00248 0.00000 0.00973 0.00902 -0.26641 D58 1.66818 0.00184 0.00000 0.05755 0.05794 1.72613 D59 1.86243 0.00406 0.00000 0.06010 0.06011 1.92253 D60 -2.30442 -0.00033 0.00000 0.01851 0.01768 -2.28674 D61 -0.36081 0.00399 0.00000 0.06633 0.06660 -0.29421 D62 -1.80904 -0.00414 0.00000 -0.06429 -0.06600 -1.87504 D63 0.19297 0.00065 0.00000 -0.03131 -0.03046 0.16251 D64 2.41757 -0.00508 0.00000 -0.09598 -0.09622 2.32135 D65 2.34040 -0.00053 0.00000 -0.04909 -0.04983 2.29057 D66 0.26665 0.00260 0.00000 0.01013 0.01101 0.27767 D67 -1.74997 -0.00287 0.00000 -0.04597 -0.04675 -1.79672 D68 0.18302 -0.00174 0.00000 -0.05240 -0.05596 0.12706 D69 2.38494 0.00410 0.00000 0.05720 0.05708 2.44202 D70 -1.78065 0.00089 0.00000 0.02397 0.02315 -1.75750 D71 -1.91919 -0.00353 0.00000 -0.05416 -0.05643 -1.97561 D72 0.28273 0.00231 0.00000 0.05545 0.05662 0.33935 D73 2.40033 -0.00090 0.00000 0.02221 0.02268 2.42301 D74 2.28304 -0.00203 0.00000 -0.05280 -0.05570 2.22734 D75 -1.79823 0.00381 0.00000 0.05681 0.05735 -1.74088 D76 0.31937 0.00060 0.00000 0.02358 0.02341 0.34278 D77 -0.03544 0.00060 0.00000 0.03820 0.03805 0.00261 D78 2.05463 -0.00325 0.00000 -0.02067 -0.02085 2.03379 D79 -2.08248 -0.00102 0.00000 0.01103 0.01111 -2.07138 D80 -0.15204 -0.00290 0.00000 -0.03174 -0.03149 -0.18353 D81 -2.22773 -0.00181 0.00000 0.00061 0.00031 -2.22742 D82 1.88330 -0.00038 0.00000 -0.00629 -0.00629 1.87700 Item Value Threshold Converged? Maximum Force 0.026733 0.000450 NO RMS Force 0.005320 0.000300 NO Maximum Displacement 0.721447 0.001800 NO RMS Displacement 0.085980 0.001200 NO Predicted change in Energy=-7.455139D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.456860 -0.333887 0.202269 2 6 0 -3.608506 1.017366 0.233671 3 6 0 -2.273572 1.820678 0.371107 4 6 0 -2.020109 -0.729463 0.347838 5 6 0 -1.381204 -0.177892 -0.972570 6 6 0 -1.308147 1.395106 -0.869487 7 6 0 -1.639826 1.488228 1.712330 8 6 0 -1.560137 -0.020492 1.833821 9 8 0 0.011611 -0.582816 -1.119427 10 8 0 0.097534 1.711471 -0.593368 11 6 0 0.901757 0.544036 -0.895777 12 1 0 -0.615405 -0.423884 2.296061 13 1 0 -2.369376 -0.418044 2.464356 14 1 0 -0.646883 1.960671 1.772733 15 1 0 -2.242881 1.929059 2.520681 16 1 0 -4.222845 -1.088118 0.103563 17 1 0 -4.538535 1.567289 0.163333 18 1 0 -2.466078 2.924175 0.372719 19 1 0 -0.646576 -0.630010 0.855076 20 1 0 -1.905893 -0.601522 -1.850064 21 1 0 -1.533443 1.889237 -1.839106 22 1 0 1.518453 0.331711 -0.011033 23 1 0 1.474428 0.720580 -1.817621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.360099 0.000000 3 C 2.463905 1.564049 0.000000 4 C 1.497305 2.363779 2.562812 0.000000 5 C 2.390174 2.800810 2.568282 1.567134 0.000000 6 C 2.958892 2.579011 1.628566 2.550013 1.578065 7 C 2.983622 2.506760 1.520209 2.631465 3.170415 8 C 2.521455 2.798830 2.457321 1.709491 2.816491 9 O 3.720098 4.182906 3.636005 2.510430 1.457896 10 O 4.177349 3.860118 2.562085 3.365775 2.429024 11 C 4.579738 4.673561 3.649318 3.421357 2.395619 12 H 3.530713 3.910155 3.390136 2.421187 3.366142 13 H 2.511322 2.927764 3.066389 2.167630 3.584218 14 H 3.953141 3.468393 2.151807 3.339596 3.556595 15 H 3.459726 2.815410 2.152523 3.440729 4.169477 16 H 1.079510 2.197136 3.511743 2.245072 3.171987 17 H 2.187695 1.082736 2.288544 3.413442 3.782153 18 H 3.409644 2.227195 1.120164 3.680840 3.550997 19 H 2.900266 3.445725 2.981142 1.467575 2.020985 20 H 2.586348 3.140325 3.306939 2.204583 1.106688 21 H 3.578970 3.059812 2.331852 3.446325 2.246571 22 H 5.024167 5.178390 4.091761 3.711645 3.097137 23 H 5.432261 5.489271 4.477527 4.359315 3.110626 6 7 8 9 10 6 C 0.000000 7 C 2.604700 0.000000 8 C 3.061910 1.515700 0.000000 9 O 2.390901 3.877539 3.392384 0.000000 10 O 1.467061 2.895600 3.411571 2.355393 0.000000 11 C 2.368267 3.762096 3.718914 1.453332 1.449528 12 H 3.716088 2.246408 1.126459 3.476200 3.662898 13 H 3.940587 2.175237 1.100222 4.305780 4.468798 14 H 2.781809 1.101266 2.182378 3.907368 2.492928 15 H 3.556975 1.100653 2.176847 4.964134 3.901562 16 H 3.950784 3.987189 3.350169 4.436401 5.195103 17 H 3.395846 3.287576 3.765958 5.193482 4.699630 18 H 2.285154 2.130539 3.409782 4.545814 2.996011 19 H 2.740965 2.491658 1.471070 2.081850 2.852056 20 H 2.303337 4.138659 3.745418 2.052073 3.308013 21 H 1.111343 3.575587 4.139827 3.002694 2.059988 22 H 3.139653 3.779185 3.606280 2.082179 2.064428 23 H 3.016069 4.769530 4.805289 2.079940 2.092008 11 12 13 14 15 11 C 0.000000 12 H 3.664216 0.000000 13 H 4.787108 1.762036 0.000000 14 H 3.395009 2.441508 3.017218 0.000000 15 H 4.845536 2.869751 2.351183 1.762849 0.000000 16 H 5.470298 4.273393 3.075336 4.986858 4.343510 17 H 5.636093 4.889198 3.733833 4.229643 3.310287 18 H 4.314680 4.281791 3.943947 2.489549 2.377775 19 H 2.615570 1.455987 2.367013 2.748403 3.445469 20 H 3.178973 4.345949 4.343121 4.612440 5.061701 21 H 2.937623 4.826274 4.953999 3.719741 4.417310 22 H 1.099167 3.232175 4.669572 3.244073 4.807154 23 H 1.099507 4.753901 5.865715 4.350681 5.839492 16 17 18 19 20 16 H 0.000000 17 H 2.674775 0.000000 18 H 4.388300 2.485973 0.000000 19 H 3.682980 4.522608 4.021876 0.000000 20 H 3.069479 3.960848 4.205368 2.984037 0.000000 21 H 4.457745 3.625464 2.614015 3.793646 2.518476 22 H 5.915366 6.184187 4.769133 2.522380 3.997388 23 H 6.278635 6.387239 5.018068 3.669613 3.629818 21 22 23 21 H 0.000000 22 H 3.883530 0.000000 23 H 3.226997 1.848490 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 -1.861125 1.235903 0.252561 2 6 0 -2.036458 0.088203 0.961018 3 6 0 -0.945064 -1.004441 0.713557 4 6 0 -0.660095 1.154387 -0.637835 5 6 0 0.519966 1.080149 0.390685 6 6 0 0.503454 -0.347345 1.063200 7 6 0 -1.021128 -1.450276 -0.737815 8 6 0 -0.978781 -0.213272 -1.612672 9 8 0 1.822032 1.143072 -0.262099 10 8 0 1.600644 -1.094702 0.438781 11 6 0 2.474973 -0.155041 -0.234807 12 1 0 -0.360965 -0.299528 -2.550635 13 1 0 -1.982610 0.065759 -1.966165 14 1 0 -0.186879 -2.136560 -0.951895 15 1 0 -1.945391 -2.026890 -0.894951 16 1 0 -2.472020 2.125855 0.264120 17 1 0 -2.831189 -0.124250 1.664994 18 1 0 -1.137126 -1.914093 1.338387 19 1 0 0.302977 0.504368 -1.534353 20 1 0 0.485874 1.955922 1.066419 21 1 0 0.757976 -0.303991 2.144136 22 1 0 2.599211 -0.505300 -1.269240 23 1 0 3.414279 -0.057860 0.328376 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9654743 1.1101158 1.0148928 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 384.6216903827 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\WLT_exercise 2_exo product_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999592 0.025963 0.009185 -0.007608 Ang= 3.27 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.721821752277E-01 A.U. after 17 cycles NFock= 16 Conv=0.55D-08 -V/T= 1.0019 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 0.017703225 0.010538562 0.013809040 2 6 0.019968576 -0.005192055 -0.005960063 3 6 -0.010749233 0.003684578 -0.034741250 4 6 0.028999499 0.021243400 -0.013855981 5 6 -0.003075072 0.014622229 0.021744408 6 6 -0.016593525 -0.005584777 0.016909489 7 6 0.007460822 -0.002563190 0.002288505 8 6 0.002350404 -0.001234946 -0.011955318 9 8 0.004148227 0.009009573 0.008713293 10 8 -0.012867980 -0.012472257 -0.001360372 11 6 -0.011194086 -0.001079297 0.000801020 12 1 -0.001767276 0.003546636 -0.004471430 13 1 0.000051479 -0.005324233 0.001221921 14 1 0.004456564 0.001212222 0.000919074 15 1 -0.001270363 0.000384745 0.003865391 16 1 0.001561301 0.001773983 -0.000030971 17 1 0.005478831 -0.002222652 0.000465563 18 1 0.000777148 -0.006060097 -0.008735262 19 1 -0.033996427 -0.028469094 0.000505522 20 1 0.004033935 0.002339336 0.000655417 21 1 -0.002595410 0.001724837 0.009911025 22 1 -0.000527228 0.000338545 -0.000598847 23 1 -0.002353411 -0.000216046 -0.000100174 ------------------------------------------------------------------- Cartesian Forces: Max 0.034741250 RMS 0.011026240 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043239549 RMS 0.006907077 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 -- RFO/linear search Update second derivatives using D2CorX and points 14 15 DE= -2.44D-02 DEPred=-7.46D-02 R= 3.27D-01 Trust test= 3.27D-01 RLast= 1.00D+00 DXMaxT set to 3.00D+00 ITU= 0 1 1 1 1 1 1 1 1 1 0 0 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00264 0.00407 0.00614 0.01205 0.01540 Eigenvalues --- 0.02006 0.02251 0.02693 0.02762 0.03003 Eigenvalues --- 0.03450 0.03912 0.04175 0.04462 0.04646 Eigenvalues --- 0.04961 0.05415 0.06115 0.06562 0.06872 Eigenvalues --- 0.06954 0.07313 0.07631 0.08090 0.08326 Eigenvalues --- 0.08961 0.09568 0.09976 0.10629 0.10950 Eigenvalues --- 0.11488 0.11826 0.12353 0.12934 0.15870 Eigenvalues --- 0.16162 0.16701 0.18155 0.18368 0.21488 Eigenvalues --- 0.22042 0.23747 0.24861 0.26295 0.27952 Eigenvalues --- 0.30777 0.32639 0.35735 0.36889 0.36904 Eigenvalues --- 0.37102 0.37204 0.37221 0.37230 0.37354 Eigenvalues --- 0.37752 0.37879 0.38590 0.40433 0.42520 Eigenvalues --- 0.46022 0.66771 6.24916 RFO step: Lambda=-2.82782505D-02 EMin= 2.64243420D-03 Quartic linear search produced a step of 0.02109. Iteration 1 RMS(Cart)= 0.06338397 RMS(Int)= 0.00454230 Iteration 2 RMS(Cart)= 0.00463738 RMS(Int)= 0.00235667 Iteration 3 RMS(Cart)= 0.00004978 RMS(Int)= 0.00235623 Iteration 4 RMS(Cart)= 0.00000042 RMS(Int)= 0.00235623 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57021 -0.01126 0.00117 -0.00436 -0.00344 2.56677 R2 2.82950 -0.01922 0.00025 -0.04360 -0.04236 2.78713 R3 2.03998 -0.00234 -0.00023 0.00024 0.00001 2.03999 R4 2.95562 -0.02340 0.00084 -0.07101 -0.07134 2.88429 R5 2.04607 -0.00587 0.00160 0.01207 0.01367 2.05975 R6 3.07754 -0.04324 0.00459 -0.12497 -0.12204 2.95550 R7 2.87278 0.01194 -0.00151 0.07523 0.07280 2.94558 R8 2.11680 -0.00612 0.00000 -0.02336 -0.02336 2.09345 R9 2.96145 -0.02293 0.00202 -0.01283 -0.00916 2.95229 R10 3.23047 -0.01227 0.00415 0.06984 0.07500 3.30547 R11 2.77331 -0.03357 0.00081 -0.02371 -0.02290 2.75041 R12 2.98211 -0.01478 0.00153 -0.06672 -0.06516 2.91695 R13 2.75502 -0.00617 -0.00057 -0.00017 -0.00070 2.75433 R14 2.09134 -0.00333 -0.00029 -0.00707 -0.00736 2.08398 R15 2.77234 -0.01760 0.00070 -0.01044 -0.00977 2.76257 R16 2.10013 -0.00735 -0.00035 -0.01388 -0.01423 2.08590 R17 2.86426 0.00466 -0.00152 -0.01293 -0.01434 2.84991 R18 2.08109 0.00459 -0.00001 0.01135 0.01134 2.09243 R19 2.07993 0.00369 -0.00032 0.00569 0.00537 2.08530 R20 2.12870 -0.00459 0.00007 0.00363 0.00370 2.13240 R21 2.07912 0.00259 -0.00003 0.00894 0.00891 2.08803 R22 2.74640 -0.01223 0.00107 -0.02374 -0.02259 2.72381 R23 2.73921 -0.00849 0.00095 -0.00976 -0.00881 2.73040 R24 2.07713 -0.00084 -0.00033 -0.00620 -0.00653 2.07060 R25 2.07777 -0.00118 0.00003 -0.00030 -0.00027 2.07750 A1 1.94681 0.00494 -0.00084 -0.00277 -0.00200 1.94482 A2 2.23589 -0.00256 -0.00135 -0.01261 -0.01507 2.22081 A3 2.10038 -0.00234 0.00220 0.01588 0.01698 2.11736 A4 2.00109 0.00285 0.00159 0.04303 0.04446 2.04555 A5 2.21289 -0.00051 -0.00146 -0.01468 -0.01605 2.19683 A6 2.06915 -0.00235 -0.00012 -0.02838 -0.02846 2.04069 A7 1.88054 -0.00229 -0.00025 -0.00968 -0.01072 1.86982 A8 1.89760 0.00174 0.00044 0.03252 0.03445 1.93205 A9 1.93844 0.00170 0.00063 0.00401 0.00342 1.94185 A10 1.94744 -0.00477 -0.00066 -0.04255 -0.04480 1.90264 A11 1.93949 -0.00119 -0.00026 -0.01234 -0.01130 1.92819 A12 1.86064 0.00490 0.00016 0.02896 0.02860 1.88925 A13 1.78882 -0.00670 0.00030 -0.02426 -0.02907 1.75976 A14 1.80609 0.00327 0.00097 0.03474 0.03695 1.84304 A15 2.72326 0.00312 0.00401 0.08324 0.08471 2.80798 A16 2.06773 -0.00498 -0.00294 -0.09882 -0.10364 1.96410 A17 1.45634 0.00511 0.00174 0.04133 0.04206 1.49840 A18 0.95161 -0.00160 -0.00059 0.00247 0.01725 0.96886 A19 1.89090 0.00446 0.00107 0.05669 0.05954 1.95044 A20 1.95693 -0.00506 -0.00091 -0.03516 -0.03682 1.92011 A21 1.91777 0.00123 0.00065 -0.00906 -0.00857 1.90920 A22 1.81234 0.00357 -0.00014 0.00923 0.00889 1.82124 A23 2.04351 -0.00667 -0.00138 -0.03972 -0.04137 2.00214 A24 1.84082 0.00203 0.00054 0.01418 0.01473 1.85555 A25 1.85750 0.00541 -0.00097 0.00693 0.00483 1.86233 A26 1.94795 -0.00352 -0.00042 -0.04318 -0.04332 1.90463 A27 2.01337 -0.00489 -0.00001 -0.00615 -0.00585 2.00751 A28 1.84586 -0.00125 0.00015 0.00690 0.00706 1.85292 A29 1.95716 0.00068 0.00083 0.01573 0.01683 1.97398 A30 1.83648 0.00356 0.00048 0.01967 0.01957 1.85605 A31 1.88632 -0.00410 0.00059 -0.00631 -0.00656 1.87976 A32 1.90758 0.00224 -0.00007 0.01473 0.01419 1.92177 A33 1.90918 0.00195 0.00002 0.00638 0.00719 1.91637 A34 1.95543 0.00163 -0.00049 0.00977 0.00927 1.96471 A35 1.94831 -0.00078 -0.00069 -0.01835 -0.01857 1.92974 A36 1.85658 -0.00072 0.00064 -0.00534 -0.00488 1.85170 A37 1.90604 0.00032 0.00095 0.01366 0.01526 1.92130 A38 2.01955 -0.00128 0.00081 -0.00192 -0.00110 2.01845 A39 1.72177 -0.00060 -0.00141 -0.02648 -0.02877 1.69300 A40 2.01910 0.00115 0.00056 0.01002 0.00953 2.02863 A41 1.94651 0.00018 -0.00105 0.00062 0.00017 1.94669 A42 1.82585 -0.00004 -0.00024 -0.00276 -0.00290 1.82295 A43 1.93295 -0.00542 0.00044 -0.01264 -0.01235 1.92061 A44 1.89511 0.00188 -0.00035 -0.01339 -0.01407 1.88104 A45 1.89310 0.00123 -0.00009 0.00346 0.00320 1.89630 A46 1.89413 0.00047 -0.00006 0.00050 0.00039 1.89452 A47 1.89071 -0.00169 0.00031 0.00086 0.00125 1.89196 A48 1.87437 0.00036 -0.00097 -0.01581 -0.01670 1.85767 A49 1.91195 -0.00135 0.00037 0.00507 0.00543 1.91737 A50 1.99726 0.00106 0.00042 0.00587 0.00629 2.00355 D1 0.02770 0.00132 0.00079 0.00948 0.01250 0.04020 D2 -3.12625 -0.00042 -0.00026 0.00609 0.00767 -3.11857 D3 -3.12953 0.00439 0.00124 0.04744 0.04926 -3.08027 D4 -0.00029 0.00265 0.00019 0.04406 0.04443 0.04415 D5 -1.15814 0.00772 -0.00032 0.06362 0.06166 -1.09648 D6 1.00131 0.00064 -0.00304 -0.04216 -0.05069 0.95062 D7 0.62464 0.00728 0.00527 0.17170 0.18273 0.80737 D8 1.99771 0.00493 -0.00066 0.02928 0.02772 2.02543 D9 -2.12603 -0.00215 -0.00338 -0.07650 -0.08463 -2.21066 D10 -2.50270 0.00449 0.00493 0.13736 0.14879 -2.35391 D11 0.99620 -0.00217 -0.00085 -0.00403 -0.00534 0.99085 D12 -1.11706 0.00391 -0.00017 0.03409 0.03542 -1.08164 D13 3.12415 -0.00409 -0.00095 -0.02314 -0.02411 3.10004 D14 -2.13414 -0.00059 0.00006 -0.00099 -0.00099 -2.13512 D15 2.03579 0.00549 0.00075 0.03713 0.03978 2.07557 D16 -0.00619 -0.00251 -0.00003 -0.02010 -0.01975 -0.02594 D17 -0.78934 0.00153 0.00078 0.00126 0.00144 -0.78790 D18 -2.79508 0.00170 0.00141 0.01106 0.01204 -2.78304 D19 1.39341 0.00328 0.00110 0.02298 0.02319 1.41660 D20 1.29246 -0.00060 0.00076 0.00995 0.01107 1.30353 D21 -0.71328 -0.00042 0.00139 0.01975 0.02167 -0.69161 D22 -2.80798 0.00116 0.00107 0.03167 0.03282 -2.77516 D23 -2.91663 0.00166 0.00032 0.01025 0.01091 -2.90572 D24 1.36081 0.00183 0.00095 0.02005 0.02152 1.38233 D25 -0.73388 0.00341 0.00064 0.03197 0.03266 -0.70122 D26 0.90100 -0.00524 -0.00051 -0.05317 -0.05432 0.84668 D27 3.03333 -0.00443 -0.00078 -0.03623 -0.03840 2.99494 D28 -1.22362 -0.00294 -0.00005 -0.03075 -0.03200 -1.25562 D29 -1.17066 -0.00064 -0.00009 -0.03627 -0.03515 -1.20581 D30 0.96168 0.00017 -0.00036 -0.01933 -0.01923 0.94244 D31 2.98791 0.00166 0.00037 -0.01385 -0.01284 2.97507 D32 2.99206 0.00046 0.00053 -0.01466 -0.01279 2.97927 D33 -1.15879 0.00127 0.00026 0.00228 0.00313 -1.15566 D34 0.86745 0.00277 0.00099 0.00776 0.00952 0.87697 D35 1.26314 -0.00784 0.00012 -0.05057 -0.04970 1.21344 D36 -3.03029 -0.00364 0.00012 -0.02494 -0.02493 -3.05522 D37 -0.98913 -0.00343 0.00066 -0.03467 -0.03395 -1.02308 D38 -0.71023 -0.00494 0.00012 -0.03015 -0.03233 -0.74256 D39 1.27952 -0.00073 0.00012 -0.00452 -0.00756 1.27197 D40 -2.96250 -0.00053 0.00066 -0.01425 -0.01658 -2.97908 D41 -1.46720 -0.01112 -0.00431 -0.14445 -0.14547 -1.61266 D42 0.52256 -0.00691 -0.00431 -0.11882 -0.12069 0.40187 D43 2.56372 -0.00671 -0.00377 -0.12855 -0.12971 2.43400 D44 -1.12263 0.00482 0.00176 0.03798 0.04609 -1.07654 D45 2.84582 0.00402 -0.00047 0.01199 0.01798 2.86380 D46 0.91051 0.00485 0.00029 0.03105 0.03791 0.94841 D47 0.84127 -0.00364 0.00142 -0.01604 -0.01390 0.82736 D48 -1.47347 -0.00444 -0.00081 -0.04203 -0.04202 -1.51548 D49 2.87440 -0.00361 -0.00005 -0.02297 -0.02209 2.85231 D50 1.83443 0.00905 0.00842 0.17417 0.17388 2.00830 D51 -0.48031 0.00825 0.00618 0.14819 0.14576 -0.33454 D52 -2.41562 0.00908 0.00694 0.16725 0.16569 -2.24993 D53 -0.25709 -0.00053 0.00047 0.02201 0.02288 -0.23421 D54 1.81682 -0.00257 -0.00043 -0.02088 -0.02110 1.79572 D55 -2.47383 0.00128 0.00061 0.01414 0.01517 -2.45866 D56 -2.34031 0.00137 0.00109 0.03116 0.03189 -2.30842 D57 -0.26641 -0.00068 0.00019 -0.01172 -0.01209 -0.27850 D58 1.72613 0.00317 0.00122 0.02330 0.02418 1.75031 D59 1.92253 -0.00013 0.00127 0.02795 0.02924 1.95178 D60 -2.28674 -0.00217 0.00037 -0.01494 -0.01474 -2.30149 D61 -0.29421 0.00168 0.00140 0.02008 0.02153 -0.27268 D62 -1.87504 -0.00389 -0.00139 -0.06576 -0.06779 -1.94283 D63 0.16251 0.00101 -0.00064 -0.01032 -0.01061 0.15190 D64 2.32135 -0.00387 -0.00203 -0.04435 -0.04648 2.27487 D65 2.29057 0.00346 -0.00105 0.01789 0.01626 2.30682 D66 0.27767 -0.00048 0.00023 0.02730 0.02793 0.30559 D67 -1.79672 -0.00235 -0.00099 -0.00312 -0.00449 -1.80120 D68 0.12706 0.00102 -0.00118 0.00586 0.00307 0.13013 D69 2.44202 0.00055 0.00120 0.02560 0.02584 2.46786 D70 -1.75750 0.00147 0.00049 0.02967 0.02906 -1.72844 D71 -1.97561 -0.00006 -0.00119 -0.01429 -0.01600 -1.99162 D72 0.33935 -0.00053 0.00119 0.00544 0.00676 0.34611 D73 2.42301 0.00039 0.00048 0.00951 0.00998 2.43300 D74 2.22734 0.00029 -0.00117 -0.00156 -0.00335 2.22399 D75 -1.74088 -0.00018 0.00121 0.01817 0.01941 -1.72147 D76 0.34278 0.00074 0.00049 0.02225 0.02263 0.36542 D77 0.00261 -0.00134 0.00080 0.02955 0.03026 0.03287 D78 2.03379 0.00000 -0.00044 0.01296 0.01242 2.04621 D79 -2.07138 0.00053 0.00023 0.02106 0.02124 -2.05014 D80 -0.18353 0.00086 -0.00066 -0.03260 -0.03339 -0.21692 D81 -2.22742 -0.00053 0.00001 -0.02654 -0.02662 -2.25404 D82 1.87700 -0.00122 -0.00013 -0.02668 -0.02690 1.85011 Item Value Threshold Converged? Maximum Force 0.043240 0.000450 NO RMS Force 0.006907 0.000300 NO Maximum Displacement 0.440539 0.001800 NO RMS Displacement 0.066732 0.001200 NO Predicted change in Energy=-1.853946D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.458991 -0.346843 0.179160 2 6 0 -3.572638 1.006497 0.200981 3 6 0 -2.283064 1.812985 0.328135 4 6 0 -2.056364 -0.772524 0.342639 5 6 0 -1.409925 -0.150453 -0.936378 6 6 0 -1.356357 1.390241 -0.858687 7 6 0 -1.563441 1.492889 1.673251 8 6 0 -1.501079 -0.007316 1.814286 9 8 0 -0.013530 -0.555821 -1.037089 10 8 0 0.026676 1.733437 -0.532257 11 6 0 0.847351 0.579865 -0.821062 12 1 0 -0.551214 -0.427791 2.255058 13 1 0 -2.302432 -0.386382 2.473853 14 1 0 -0.561234 1.963355 1.690185 15 1 0 -2.124632 1.938153 2.512599 16 1 0 -4.251638 -1.066917 0.042933 17 1 0 -4.501726 1.570756 0.120695 18 1 0 -2.485054 2.901663 0.293338 19 1 0 -0.697717 -0.863133 0.856665 20 1 0 -1.913806 -0.549681 -1.832411 21 1 0 -1.578892 1.880463 -1.822307 22 1 0 1.449359 0.395320 0.075662 23 1 0 1.427854 0.754717 -1.738146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.358279 0.000000 3 C 2.463707 1.526299 0.000000 4 C 1.474887 2.341809 2.595469 0.000000 5 C 2.341296 2.703599 2.493282 1.562287 0.000000 6 C 2.918160 2.486375 1.563984 2.571138 1.543581 7 C 3.034802 2.537918 1.558736 2.673124 3.087766 8 C 2.573390 2.814592 2.476619 1.749180 2.755894 9 O 3.659799 4.079327 3.553289 2.474627 1.457527 10 O 4.121110 3.744482 2.466071 3.374069 2.403368 11 C 4.517057 4.556631 3.555382 3.408037 2.375280 12 H 3.573663 3.924973 3.425407 2.457979 3.316559 13 H 2.569982 2.952877 3.072734 2.179846 3.532974 14 H 4.002150 3.493116 2.200566 3.396517 3.476679 15 H 3.527982 2.882409 2.193776 3.472918 4.094939 16 H 1.079516 2.187480 3.500065 2.235111 3.142339 17 H 2.183552 1.089972 2.241465 3.394115 3.693128 18 H 3.393284 2.187012 1.107805 3.699440 3.461721 19 H 2.889671 3.491505 3.155040 1.455456 2.056734 20 H 2.544633 3.050918 3.222810 2.191078 1.102794 21 H 3.535751 2.971958 2.263805 3.457356 2.222170 22 H 4.965221 5.060603 4.000563 3.704758 3.081817 23 H 5.363837 5.369220 4.377255 4.336116 3.084664 6 7 8 9 10 6 C 0.000000 7 C 2.542466 0.000000 8 C 3.019751 1.508109 0.000000 9 O 2.371111 3.734351 3.262515 0.000000 10 O 1.461889 2.729579 3.297047 2.344605 0.000000 11 C 2.348287 3.587078 3.578402 1.441377 1.444868 12 H 3.694443 2.247691 1.128416 3.338222 3.574071 13 H 3.893235 2.172264 1.104937 4.194579 4.353743 14 H 2.730830 1.107269 2.186836 3.752900 2.310357 15 H 3.500861 1.103495 2.159007 4.824619 3.733790 16 H 3.902973 4.054251 3.438899 4.403320 5.145561 17 H 3.299261 3.324156 3.789782 5.099676 4.578126 18 H 2.210320 2.176736 3.426901 4.453388 2.890528 19 H 2.907565 2.639532 1.514877 2.036874 3.032494 20 H 2.241024 4.072409 3.709839 2.060005 3.266267 21 H 1.103812 3.517013 4.098118 3.000401 2.064872 22 H 3.120083 3.582445 3.448190 2.069524 2.045519 23 H 2.988171 4.596778 4.666810 2.070406 2.091736 11 12 13 14 15 11 C 0.000000 12 H 3.526169 0.000000 13 H 4.659531 1.765319 0.000000 14 H 3.194451 2.456982 3.027734 0.000000 15 H 4.668075 2.853010 2.331647 1.766695 0.000000 16 H 5.427529 4.358339 3.189343 5.051245 4.433267 17 H 5.520996 4.914900 3.768904 4.259684 3.392162 18 H 4.211598 4.321267 3.949588 2.555913 2.446095 19 H 2.698934 1.471900 2.327595 2.949986 3.553225 20 H 3.150030 4.310326 4.326847 4.533595 5.011275 21 H 2.929283 4.796776 4.911119 3.657882 4.369505 22 H 1.095712 3.070761 4.520876 3.017931 4.592648 23 H 1.099363 4.610933 5.740912 4.143758 5.664760 16 17 18 19 20 16 H 0.000000 17 H 2.650643 0.000000 18 H 4.351224 2.422413 0.000000 19 H 3.651581 4.575582 4.205425 0.000000 20 H 3.041366 3.874042 4.093520 2.967870 0.000000 21 H 4.394285 3.523370 2.517922 3.934549 2.453135 22 H 5.885625 6.066226 4.669984 2.608372 3.980534 23 H 6.224727 6.267466 4.903790 3.724048 3.588458 21 22 23 21 H 0.000000 22 H 3.870173 0.000000 23 H 3.211683 1.849196 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 -1.897083 1.180897 0.238181 2 6 0 -2.003210 0.010016 0.918399 3 6 0 -0.897089 -1.020794 0.709794 4 6 0 -0.710399 1.189665 -0.637601 5 6 0 0.434489 1.066878 0.418285 6 6 0 0.454840 -0.327301 1.080474 7 6 0 -0.842401 -1.476405 -0.779865 8 6 0 -0.854454 -0.237121 -1.639180 9 8 0 1.731645 1.174193 -0.237651 10 8 0 1.555538 -1.058691 0.455451 11 6 0 2.414937 -0.094096 -0.191566 12 1 0 -0.196278 -0.259130 -2.555500 13 1 0 -1.865569 -0.025071 -2.031059 14 1 0 0.052542 -2.104983 -0.953103 15 1 0 -1.713282 -2.114630 -1.007764 16 1 0 -2.552397 2.036248 0.303707 17 1 0 -2.800393 -0.255183 1.612811 18 1 0 -1.058818 -1.916819 1.340837 19 1 0 0.284246 0.761562 -1.610104 20 1 0 0.373519 1.911817 1.124342 21 1 0 0.679976 -0.290550 2.160457 22 1 0 2.561369 -0.448616 -1.217947 23 1 0 3.339846 0.030915 0.389395 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9511412 1.1604785 1.0612977 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.3781696758 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\WLT_exercise 2_exo product_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999741 -0.005650 0.012200 -0.018341 Ang= -2.61 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.531364575476E-01 A.U. after 16 cycles NFock= 15 Conv=0.30D-08 -V/T= 1.0014 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 0.005452068 0.007172312 0.017277012 2 6 -0.003719006 -0.004365245 -0.001809989 3 6 -0.000019723 0.007084028 -0.001142050 4 6 0.062644403 0.031611716 0.003053545 5 6 0.000622286 -0.006179984 0.007165985 6 6 -0.004559868 0.003597491 0.008313563 7 6 -0.003765712 0.001198852 -0.006894328 8 6 -0.011701031 -0.011665036 -0.008387325 9 8 0.001746833 0.002162584 0.005977216 10 8 -0.005350372 -0.008881600 -0.006955975 11 6 -0.002526404 0.002564423 0.001316492 12 1 -0.004326217 0.004451744 -0.008791744 13 1 0.001749056 -0.001761075 0.001571944 14 1 -0.000064514 -0.000407096 -0.002022517 15 1 -0.000922846 0.001239433 0.000278664 16 1 0.000954965 0.000730607 0.001444478 17 1 0.004789253 -0.004542521 0.000184754 18 1 -0.000192305 0.000893372 -0.002100842 19 1 -0.043773056 -0.025739884 -0.008647984 20 1 0.003746815 -0.001520848 -0.003168560 21 1 -0.001058408 0.002938812 0.002918533 22 1 0.001985131 -0.000689665 0.000826540 23 1 -0.001711347 0.000107581 -0.000407412 ------------------------------------------------------------------- Cartesian Forces: Max 0.062644403 RMS 0.011486236 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.042313288 RMS 0.004901827 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 -- RFO/linear search Update second derivatives using D2CorX and points 15 16 DE= -1.90D-02 DEPred=-1.85D-02 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 5.78D-01 DXNew= 5.0454D+00 1.7352D+00 Trust test= 1.03D+00 RLast= 5.78D-01 DXMaxT set to 3.00D+00 ITU= 1 0 1 1 1 1 1 1 1 1 1 0 0 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00295 0.00412 0.00593 0.01220 0.01517 Eigenvalues --- 0.01944 0.02278 0.02683 0.03013 0.03129 Eigenvalues --- 0.03478 0.03934 0.04130 0.04491 0.04767 Eigenvalues --- 0.04962 0.05391 0.06144 0.06535 0.06762 Eigenvalues --- 0.07057 0.07307 0.07650 0.08076 0.08464 Eigenvalues --- 0.09258 0.09570 0.10126 0.10643 0.11124 Eigenvalues --- 0.11451 0.11824 0.12398 0.12712 0.15880 Eigenvalues --- 0.16087 0.17421 0.18257 0.18856 0.21116 Eigenvalues --- 0.22323 0.24205 0.25120 0.26476 0.27301 Eigenvalues --- 0.30057 0.32025 0.35084 0.36629 0.36893 Eigenvalues --- 0.37055 0.37157 0.37204 0.37230 0.37258 Eigenvalues --- 0.37532 0.38473 0.38582 0.40677 0.42314 Eigenvalues --- 0.43191 0.60730 6.22209 RFO step: Lambda=-1.85907201D-02 EMin= 2.94713014D-03 Quartic linear search produced a step of 0.40657. Iteration 1 RMS(Cart)= 0.05042613 RMS(Int)= 0.01313547 Iteration 2 RMS(Cart)= 0.01410655 RMS(Int)= 0.00656693 Iteration 3 RMS(Cart)= 0.00029395 RMS(Int)= 0.00656157 Iteration 4 RMS(Cart)= 0.00000430 RMS(Int)= 0.00656157 Iteration 5 RMS(Cart)= 0.00000039 RMS(Int)= 0.00656157 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56677 -0.00816 -0.00140 -0.02160 -0.02858 2.53819 R2 2.78713 -0.00355 -0.01722 0.01222 -0.00096 2.78617 R3 2.03999 -0.00137 0.00001 -0.01008 -0.01008 2.02991 R4 2.88429 -0.00471 -0.02900 -0.02627 -0.06390 2.82039 R5 2.05975 -0.00645 0.00556 0.01628 0.02184 2.08159 R6 2.95550 -0.00679 -0.04962 -0.01435 -0.06613 2.88937 R7 2.94558 -0.00850 0.02960 -0.02548 0.00343 2.94901 R8 2.09345 0.00098 -0.00950 -0.00059 -0.01009 2.08336 R9 2.95229 -0.00904 -0.00372 -0.03192 -0.03195 2.92035 R10 3.30547 -0.01909 0.03049 -0.05068 -0.01791 3.28757 R11 2.75041 -0.04231 -0.00931 -0.06720 -0.07651 2.67390 R12 2.91695 0.00341 -0.02649 0.01273 -0.01046 2.90649 R13 2.75433 -0.00105 -0.00028 -0.01385 -0.01379 2.74054 R14 2.08398 0.00141 -0.00299 -0.00608 -0.00907 2.07491 R15 2.76257 -0.00763 -0.00397 -0.01184 -0.01584 2.74674 R16 2.08590 -0.00103 -0.00579 -0.01192 -0.01771 2.06820 R17 2.84991 0.00602 -0.00583 0.03999 0.03730 2.88722 R18 2.09243 -0.00026 0.00461 0.00450 0.00911 2.10154 R19 2.08530 0.00118 0.00218 0.00124 0.00342 2.08873 R20 2.13240 -0.00873 0.00150 -0.03317 -0.03167 2.10073 R21 2.08803 0.00027 0.00362 0.00581 0.00943 2.09746 R22 2.72381 -0.00189 -0.00919 0.00651 -0.00298 2.72083 R23 2.73040 -0.00278 -0.00358 -0.00006 -0.00420 2.72621 R24 2.07060 0.00188 -0.00265 -0.00174 -0.00439 2.06621 R25 2.07750 -0.00055 -0.00011 0.00061 0.00050 2.07800 A1 1.94482 0.00810 -0.00081 0.01541 0.02421 1.96903 A2 2.22081 -0.00393 -0.00613 -0.02584 -0.03776 2.18306 A3 2.11736 -0.00420 0.00690 0.00952 0.01080 2.12816 A4 2.04555 -0.00285 0.01808 -0.02903 -0.01222 2.03333 A5 2.19683 -0.00004 -0.00653 -0.00598 -0.01187 2.18496 A6 2.04069 0.00288 -0.01157 0.03474 0.02357 2.06426 A7 1.86982 0.00088 -0.00436 -0.00687 -0.01522 1.85460 A8 1.93205 -0.00305 0.01401 0.00289 0.02143 1.95349 A9 1.94185 0.00129 0.00139 -0.00095 -0.00249 1.93936 A10 1.90264 -0.00263 -0.01822 0.01350 -0.00696 1.89568 A11 1.92819 0.00056 -0.00460 -0.03431 -0.03641 1.89178 A12 1.88925 0.00278 0.01163 0.02524 0.03683 1.92608 A13 1.75976 -0.00041 -0.01182 0.03068 0.00429 1.76405 A14 1.84304 -0.00610 0.01502 -0.00509 0.01284 1.85589 A15 2.80798 0.00358 0.03444 0.12183 0.14754 2.95552 A16 1.96410 0.00246 -0.04213 0.04303 -0.00611 1.95799 A17 1.49840 0.00104 0.01710 -0.01148 -0.01397 1.48443 A18 0.96886 0.00928 0.00701 0.11722 0.13229 1.10115 A19 1.95044 -0.00142 0.02421 -0.04377 -0.01662 1.93382 A20 1.92011 -0.00113 -0.01497 0.00755 -0.00917 1.91094 A21 1.90920 0.00227 -0.00348 0.04006 0.03585 1.94505 A22 1.82124 0.00260 0.00362 0.02232 0.02398 1.84522 A23 2.00214 -0.00225 -0.01682 -0.02202 -0.03775 1.96438 A24 1.85555 -0.00007 0.00599 -0.00234 0.00406 1.85961 A25 1.86233 0.00273 0.00196 0.02955 0.03070 1.89304 A26 1.90463 0.00260 -0.01761 -0.01595 -0.03357 1.87106 A27 2.00751 -0.00337 -0.00238 -0.03743 -0.04126 1.96625 A28 1.85292 -0.00404 0.00287 -0.01619 -0.01377 1.83915 A29 1.97398 0.00155 0.00684 0.04049 0.04922 2.02321 A30 1.85605 0.00042 0.00796 -0.00183 0.00466 1.86071 A31 1.87976 0.00044 -0.00267 0.01478 0.01359 1.89335 A32 1.92177 -0.00043 0.00577 -0.00887 -0.00581 1.91596 A33 1.91637 -0.00117 0.00293 0.00825 0.01310 1.92947 A34 1.96471 -0.00043 0.00377 -0.02015 -0.01769 1.94702 A35 1.92974 0.00100 -0.00755 -0.01001 -0.01724 1.91250 A36 1.85170 0.00054 -0.00198 0.01606 0.01412 1.86583 A37 1.92130 0.00130 0.00620 -0.04064 -0.03254 1.88876 A38 2.01845 -0.00399 -0.00045 -0.00161 -0.00156 2.01689 A39 1.69300 0.00208 -0.01170 0.05508 0.04048 1.73348 A40 2.02863 0.00075 0.00387 -0.01428 -0.01548 2.01316 A41 1.94669 -0.00046 0.00007 0.00306 0.00710 1.95378 A42 1.82295 0.00056 -0.00118 0.01569 0.01484 1.83779 A43 1.92061 -0.00275 -0.00502 -0.00682 -0.01087 1.90974 A44 1.88104 0.00475 -0.00572 0.02333 0.01762 1.89866 A45 1.89630 0.00005 0.00130 -0.00415 -0.00314 1.89316 A46 1.89452 0.00038 0.00016 0.01716 0.01730 1.91182 A47 1.89196 -0.00095 0.00051 -0.00901 -0.00845 1.88351 A48 1.85767 0.00112 -0.00679 -0.00496 -0.01157 1.84610 A49 1.91737 -0.00083 0.00221 -0.00950 -0.00742 1.90996 A50 2.00355 0.00026 0.00256 0.01022 0.01273 2.01628 D1 0.04020 -0.00058 0.00508 -0.00724 0.00354 0.04374 D2 -3.11857 -0.00138 0.00312 -0.02604 -0.01829 -3.13687 D3 -3.08027 0.00166 0.02003 0.04259 0.06379 -3.01647 D4 0.04415 0.00086 0.01807 0.02379 0.04196 0.08611 D5 -1.09648 0.00150 0.02507 -0.01915 0.00440 -1.09208 D6 0.95062 0.00184 -0.02061 0.03897 0.00416 0.95478 D7 0.80737 0.00794 0.07429 0.18515 0.27107 1.07843 D8 2.02543 -0.00059 0.01127 -0.06608 -0.05438 1.97104 D9 -2.21066 -0.00025 -0.03441 -0.00797 -0.05462 -2.26528 D10 -2.35391 0.00585 0.06049 0.13822 0.21228 -2.14163 D11 0.99085 -0.00292 -0.00217 0.01230 0.00953 1.00038 D12 -1.08164 0.00142 0.01440 -0.00148 0.01531 -1.06633 D13 3.10004 -0.00091 -0.00980 -0.03468 -0.04528 3.05476 D14 -2.13512 -0.00218 -0.00040 0.02973 0.03011 -2.10501 D15 2.07557 0.00217 0.01617 0.01596 0.03589 2.11146 D16 -0.02594 -0.00016 -0.00803 -0.01724 -0.02470 -0.05064 D17 -0.78790 0.00158 0.00058 -0.06243 -0.06528 -0.85319 D18 -2.78304 0.00361 0.00490 -0.05108 -0.04811 -2.83114 D19 1.41660 0.00339 0.00943 -0.01233 -0.00609 1.41051 D20 1.30353 -0.00300 0.00450 -0.05547 -0.05225 1.25127 D21 -0.69161 -0.00097 0.00881 -0.04411 -0.03508 -0.72668 D22 -2.77516 -0.00119 0.01334 -0.00536 0.00694 -2.76821 D23 -2.90572 -0.00088 0.00444 -0.03680 -0.03318 -2.93890 D24 1.38233 0.00115 0.00875 -0.02545 -0.01600 1.36633 D25 -0.70122 0.00093 0.01328 0.01330 0.02602 -0.67520 D26 0.84668 -0.00068 -0.02208 0.01353 -0.00853 0.83815 D27 2.99494 -0.00119 -0.01561 -0.00726 -0.02521 2.96972 D28 -1.25562 -0.00147 -0.01301 0.01192 -0.00366 -1.25928 D29 -1.20581 0.00163 -0.01429 0.01202 0.00182 -1.20399 D30 0.94244 0.00112 -0.00782 -0.00877 -0.01486 0.92758 D31 2.97507 0.00083 -0.00522 0.01041 0.00670 2.98177 D32 2.97927 0.00084 -0.00520 0.03068 0.02841 3.00768 D33 -1.15566 0.00033 0.00127 0.00989 0.01173 -1.14393 D34 0.87697 0.00004 0.00387 0.02906 0.03329 0.91025 D35 1.21344 -0.00612 -0.02021 -0.05488 -0.07833 1.13511 D36 -3.05522 -0.00446 -0.01013 -0.04875 -0.06431 -3.11953 D37 -1.02308 -0.00386 -0.01380 -0.02394 -0.04361 -1.06669 D38 -0.74256 0.00016 -0.01314 -0.08129 -0.09299 -0.83555 D39 1.27197 0.00182 -0.00307 -0.07516 -0.07896 1.19300 D40 -2.97908 0.00242 -0.00674 -0.05035 -0.05826 -3.03734 D41 -1.61266 -0.01024 -0.05914 -0.19241 -0.23993 -1.85259 D42 0.40187 -0.00858 -0.04907 -0.18628 -0.22590 0.17596 D43 2.43400 -0.00798 -0.05274 -0.16147 -0.20520 2.22880 D44 -1.07654 0.00104 0.01874 -0.01664 0.02105 -1.05549 D45 2.86380 0.00250 0.00731 0.04774 0.07633 2.94013 D46 0.94841 0.00191 0.01541 -0.00034 0.03668 0.98509 D47 0.82736 -0.00163 -0.00565 0.03537 0.03022 0.85759 D48 -1.51548 -0.00017 -0.01708 0.09975 0.08550 -1.42998 D49 2.85231 -0.00076 -0.00898 0.05167 0.04585 2.89817 D50 2.00830 0.00439 0.07069 0.06548 0.10339 2.11170 D51 -0.33454 0.00585 0.05926 0.12986 0.15867 -0.17587 D52 -2.24993 0.00526 0.06737 0.08178 0.11902 -2.13091 D53 -0.23421 -0.00090 0.00930 0.06417 0.07251 -0.16170 D54 1.79572 0.00144 -0.00858 0.05209 0.04155 1.83727 D55 -2.45866 0.00028 0.00617 0.06146 0.06525 -2.39341 D56 -2.30842 -0.00038 0.01297 0.06426 0.07790 -2.23052 D57 -0.27850 0.00195 -0.00492 0.05218 0.04694 -0.23155 D58 1.75031 0.00079 0.00983 0.06155 0.07065 1.82096 D59 1.95178 -0.00081 0.01189 0.06409 0.07751 2.02928 D60 -2.30149 0.00152 -0.00599 0.05201 0.04655 -2.25494 D61 -0.27268 0.00036 0.00875 0.06138 0.07026 -0.20243 D62 -1.94283 -0.00033 -0.02756 0.00302 -0.02556 -1.96839 D63 0.15190 -0.00110 -0.00431 -0.03204 -0.03629 0.11560 D64 2.27487 -0.00240 -0.01890 -0.04725 -0.06571 2.20916 D65 2.30682 0.00044 0.00661 -0.03444 -0.02780 2.27903 D66 0.30559 -0.00189 0.01135 -0.05279 -0.04072 0.26487 D67 -1.80120 -0.00183 -0.00182 -0.09055 -0.09325 -1.89445 D68 0.13013 0.00285 0.00125 0.01461 0.01114 0.14126 D69 2.46786 -0.00100 0.01050 -0.04394 -0.03700 2.43086 D70 -1.72844 -0.00007 0.01181 -0.03105 -0.02305 -1.75150 D71 -1.99162 0.00335 -0.00651 0.02831 0.02037 -1.97125 D72 0.34611 -0.00049 0.00275 -0.03024 -0.02776 0.31835 D73 2.43300 0.00044 0.00406 -0.01735 -0.01382 2.41918 D74 2.22399 0.00227 -0.00136 0.02792 0.02523 2.24922 D75 -1.72147 -0.00157 0.00789 -0.03063 -0.02290 -1.74437 D76 0.36542 -0.00064 0.00920 -0.01774 -0.00895 0.35646 D77 0.03287 -0.00017 0.01230 0.00133 0.01340 0.04627 D78 2.04621 0.00139 0.00505 0.00240 0.00722 2.05343 D79 -2.05014 0.00134 0.00864 0.02028 0.02878 -2.02135 D80 -0.21692 0.00040 -0.01358 0.02973 0.01600 -0.20093 D81 -2.25404 -0.00067 -0.01082 0.01436 0.00346 -2.25058 D82 1.85011 -0.00120 -0.01094 0.01085 -0.00024 1.84987 Item Value Threshold Converged? Maximum Force 0.042313 0.000450 NO RMS Force 0.004902 0.000300 NO Maximum Displacement 0.429770 0.001800 NO RMS Displacement 0.063635 0.001200 NO Predicted change in Energy=-1.501457D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.453472 -0.301797 0.186800 2 6 0 -3.560146 1.037073 0.197423 3 6 0 -2.286200 1.805753 0.314505 4 6 0 -2.064246 -0.766023 0.355147 5 6 0 -1.397998 -0.172378 -0.906558 6 6 0 -1.410764 1.364878 -0.858974 7 6 0 -1.533864 1.487808 1.644250 8 6 0 -1.475895 -0.029122 1.817129 9 8 0 0.001022 -0.552946 -0.939465 10 8 0 -0.045219 1.752114 -0.545885 11 6 0 0.819894 0.617493 -0.759057 12 1 0 -0.511747 -0.427845 2.200822 13 1 0 -2.247228 -0.395550 2.526154 14 1 0 -0.516072 1.935129 1.616947 15 1 0 -2.060171 1.938863 2.505211 16 1 0 -4.261782 -0.984043 -0.000411 17 1 0 -4.501256 1.599742 0.092154 18 1 0 -2.466753 2.889708 0.225768 19 1 0 -0.744733 -1.090557 0.749726 20 1 0 -1.851662 -0.569036 -1.824405 21 1 0 -1.672805 1.870300 -1.793686 22 1 0 1.407196 0.515170 0.157516 23 1 0 1.401407 0.768745 -1.680007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343155 0.000000 3 C 2.412592 1.492487 0.000000 4 C 1.474380 2.348137 2.581656 0.000000 5 C 2.331771 2.712274 2.488554 1.545380 0.000000 6 C 2.836213 2.417286 1.528990 2.538083 1.538046 7 C 3.001957 2.530275 1.560551 2.650065 3.046523 8 C 2.577428 2.846809 2.506240 1.739705 2.728564 9 O 3.642125 4.062338 3.516715 2.446784 1.450232 10 O 4.046179 3.663128 2.401071 3.351021 2.379867 11 C 4.472291 4.502849 3.494612 3.387303 2.358961 12 H 3.567340 3.930945 3.419917 2.435392 3.241376 13 H 2.633703 3.033010 3.120680 2.209978 3.543234 14 H 3.959479 3.476771 2.201464 3.359345 3.404036 15 H 3.512389 2.896383 2.206354 3.455315 4.066446 16 H 1.074184 2.148567 3.432937 2.236765 3.111456 17 H 2.173168 1.101529 2.235701 3.406615 3.710532 18 H 3.340784 2.151411 1.102467 3.680098 3.435226 19 H 2.876855 3.571890 3.309705 1.414967 2.003269 20 H 2.584987 3.096174 3.225427 2.198736 1.097993 21 H 3.436729 2.867201 2.196563 3.423581 2.243892 22 H 4.928933 4.994843 3.915535 3.705593 3.078001 23 H 5.310450 5.311661 4.318785 4.302105 3.052966 6 7 8 9 10 6 C 0.000000 7 C 2.509262 0.000000 8 C 3.018112 1.527849 0.000000 9 O 2.382786 3.632649 3.170881 0.000000 10 O 1.453510 2.661318 3.286863 2.338877 0.000000 11 C 2.354655 3.474695 3.510767 1.439800 1.442646 12 H 3.658475 2.241478 1.111657 3.184335 3.537552 13 H 3.906132 2.198563 1.109928 4.133995 4.347267 14 H 2.693667 1.112089 2.195361 3.604601 2.221045 15 H 3.474036 1.105307 2.165133 4.724767 3.661160 16 H 3.792474 4.031934 3.460706 4.386247 5.056036 17 H 3.242059 3.350664 3.844678 5.095960 4.504063 18 H 2.148694 2.201749 3.468977 4.393125 2.784493 19 H 3.010095 2.840927 1.673497 1.923160 3.201360 20 H 2.206008 4.045141 3.700469 2.053245 3.207115 21 H 1.094442 3.461938 4.084674 3.066514 2.054267 22 H 3.113865 3.436020 3.370872 2.078838 2.033301 23 H 2.989611 4.492611 4.598414 2.063091 2.084699 11 12 13 14 15 11 C 0.000000 12 H 3.409821 0.000000 13 H 4.607179 1.766006 0.000000 14 H 3.027600 2.434045 3.042305 0.000000 15 H 4.549311 2.844570 2.341989 1.781367 0.000000 16 H 5.381810 4.383781 3.284551 5.016746 4.434930 17 H 5.477591 4.947098 3.871200 4.280090 3.449166 18 H 4.115202 4.327707 4.016577 2.579100 2.503053 19 H 2.764401 1.612187 2.428214 3.155809 3.740253 20 H 3.111274 4.244733 4.371948 4.460666 5.007854 21 H 2.975488 4.752433 4.911726 3.602034 4.316859 22 H 1.093389 2.957485 4.449120 2.800925 4.422805 23 H 1.099629 4.489189 5.688577 3.988368 5.555875 16 17 18 19 20 16 H 0.000000 17 H 2.596509 0.000000 18 H 4.275422 2.412689 0.000000 19 H 3.597733 4.667074 4.368341 0.000000 20 H 3.050879 3.923919 4.067488 2.850162 0.000000 21 H 4.250401 3.410239 2.397445 4.012099 2.446077 22 H 5.865994 6.007526 4.544290 2.749522 3.965308 23 H 6.161575 6.218725 4.805531 3.737181 3.520364 21 22 23 21 H 0.000000 22 H 3.889727 0.000000 23 H 3.267587 1.854946 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 -1.903679 1.090240 0.343566 2 6 0 -2.000983 -0.136954 0.880771 3 6 0 -0.888932 -1.085784 0.579802 4 6 0 -0.711925 1.247842 -0.510062 5 6 0 0.420739 1.029372 0.518307 6 6 0 0.394055 -0.408773 1.062929 7 6 0 -0.759134 -1.365014 -0.950068 8 6 0 -0.783023 -0.028535 -1.690053 9 8 0 1.705400 1.177234 -0.138164 10 8 0 1.506663 -1.085911 0.417733 11 6 0 2.378532 -0.095242 -0.165058 12 1 0 -0.067203 0.059905 -2.535963 13 1 0 -1.780564 0.185900 -2.126940 14 1 0 0.179087 -1.926994 -1.151712 15 1 0 -1.594581 -1.997797 -1.301232 16 1 0 -2.562875 1.911283 0.556214 17 1 0 -2.811207 -0.476598 1.545261 18 1 0 -1.012854 -2.031294 1.133053 19 1 0 0.322728 1.208977 -1.474486 20 1 0 0.388930 1.782599 1.316572 21 1 0 0.546282 -0.514784 2.141536 22 1 0 2.530854 -0.406523 -1.202074 23 1 0 3.290992 -0.008167 0.442410 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9592801 1.1844065 1.0938259 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.2894955957 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\WLT_exercise 2_exo product_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998460 -0.054254 0.010786 -0.004225 Ang= -6.36 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.350955733248E-01 A.U. after 15 cycles NFock= 14 Conv=0.43D-08 -V/T= 1.0009 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 -0.000618046 -0.019412947 0.013009618 2 6 -0.022963942 0.003851372 -0.000237170 3 6 0.002916014 0.018913478 0.014177113 4 6 0.089577585 0.030220815 0.029405523 5 6 -0.004736346 0.001307158 -0.004879807 6 6 0.011721265 0.003528866 -0.001479023 7 6 -0.003864564 -0.006558297 0.000467888 8 6 -0.027215428 -0.000742838 -0.017814905 9 8 0.004472811 0.000425770 0.004675229 10 8 0.005350891 -0.004241260 -0.008904230 11 6 -0.001192147 0.005704588 -0.000281869 12 1 -0.003912145 0.002472118 -0.010562019 13 1 0.003834815 0.001830358 -0.001153280 14 1 -0.003126369 -0.000824268 -0.000871809 15 1 -0.000100749 0.001629204 -0.002124071 16 1 -0.001491800 -0.004581737 0.003420884 17 1 0.008393199 -0.006153643 0.001234300 18 1 -0.000373524 0.006771126 0.003711767 19 1 -0.060240096 -0.027254266 -0.013112043 20 1 0.001599383 -0.005423019 -0.004465904 21 1 -0.000118576 0.001025201 -0.005567384 22 1 0.002656906 -0.002432849 0.001546997 23 1 -0.000569139 -0.000054929 -0.000195804 ------------------------------------------------------------------- Cartesian Forces: Max 0.089577585 RMS 0.016149383 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.053581758 RMS 0.006519773 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 -- RFO/linear search Update second derivatives using D2CorX and points 16 17 DE= -1.80D-02 DEPred=-1.50D-02 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 7.38D-01 DXNew= 5.0454D+00 2.2130D+00 Trust test= 1.20D+00 RLast= 7.38D-01 DXMaxT set to 3.00D+00 ITU= 1 1 0 1 1 1 1 1 1 1 1 1 0 0 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00316 0.00422 0.00523 0.00853 0.01280 Eigenvalues --- 0.01962 0.02398 0.02656 0.03054 0.03232 Eigenvalues --- 0.03775 0.03941 0.04105 0.04363 0.04717 Eigenvalues --- 0.04952 0.05425 0.06075 0.06570 0.06843 Eigenvalues --- 0.07070 0.07177 0.07709 0.08045 0.08292 Eigenvalues --- 0.08830 0.09544 0.09789 0.10588 0.10931 Eigenvalues --- 0.11490 0.11768 0.12324 0.12631 0.15197 Eigenvalues --- 0.15827 0.16515 0.18057 0.18938 0.21247 Eigenvalues --- 0.22289 0.24146 0.25679 0.26718 0.27877 Eigenvalues --- 0.29644 0.33147 0.35487 0.36262 0.36909 Eigenvalues --- 0.37015 0.37137 0.37229 0.37249 0.37267 Eigenvalues --- 0.37486 0.38394 0.39010 0.40487 0.42628 Eigenvalues --- 0.55993 0.60682 5.91530 RFO step: Lambda=-2.02994796D-02 EMin= 3.16247018D-03 Quartic linear search produced a step of 0.48970. Iteration 1 RMS(Cart)= 0.01100602 RMS(Int)= 0.05078673 Iteration 2 RMS(Cart)= 0.00660413 RMS(Int)= 0.04384142 Iteration 3 RMS(Cart)= 0.00537272 RMS(Int)= 0.03794824 Iteration 4 RMS(Cart)= 0.00436381 RMS(Int)= 0.03308079 Iteration 5 RMS(Cart)= 0.00329972 RMS(Int)= 0.02951693 Iteration 6 RMS(Cart)= 0.00267420 RMS(Int)= 0.02671137 Iteration 7 RMS(Cart)= 0.00229120 RMS(Int)= 0.02437556 Iteration 8 RMS(Cart)= 0.00206937 RMS(Int)= 0.02232896 Iteration 9 RMS(Cart)= 0.00197594 RMS(Int)= 0.02044103 Iteration 10 RMS(Cart)= 0.00200355 RMS(Int)= 0.01860712 Iteration 11 RMS(Cart)= 0.00216002 RMS(Int)= 0.01674539 Iteration 12 RMS(Cart)= 0.00246341 RMS(Int)= 0.01482150 Iteration 13 RMS(Cart)= 0.00293639 RMS(Int)= 0.01293975 Iteration 14 RMS(Cart)= 0.00352624 RMS(Int)= 0.01159114 Iteration 15 RMS(Cart)= 0.00295137 RMS(Int)= 0.01130609 Iteration 16 RMS(Cart)= 0.00011826 RMS(Int)= 0.01130115 Iteration 17 RMS(Cart)= 0.00004134 RMS(Int)= 0.01130109 Iteration 18 RMS(Cart)= 0.00000225 RMS(Int)= 0.01130109 Iteration 19 RMS(Cart)= 0.00000048 RMS(Int)= 0.01130109 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53819 0.00817 -0.01400 -0.04359 -0.06938 2.46881 R2 2.78617 0.00042 -0.00047 0.00661 0.01483 2.80100 R3 2.02991 0.00344 -0.00493 0.00186 -0.00308 2.02684 R4 2.82039 0.01273 -0.03129 0.03152 -0.01924 2.80115 R5 2.08159 -0.01043 0.01070 -0.02831 -0.01761 2.06398 R6 2.88937 0.02270 -0.03238 -0.00705 -0.04163 2.84774 R7 2.94901 -0.01089 0.00168 0.00380 0.00410 2.95312 R8 2.08336 0.00642 -0.00494 0.02557 0.02063 2.10399 R9 2.92035 0.00952 -0.01565 0.00861 -0.00129 2.91906 R10 3.28757 -0.02629 -0.00877 -0.12085 -0.12500 3.16257 R11 2.67390 -0.05358 -0.03747 -0.06703 -0.10450 2.56940 R12 2.90649 0.01172 -0.00512 -0.01922 -0.01644 2.89004 R13 2.74054 0.00472 -0.00675 0.00784 0.00190 2.74244 R14 2.07491 0.00503 -0.00444 0.01122 0.00678 2.08169 R15 2.74674 0.00317 -0.00775 -0.01165 -0.01928 2.72746 R16 2.06820 0.00526 -0.00867 0.00609 -0.00258 2.06562 R17 2.88722 -0.00035 0.01827 -0.01038 0.01473 2.90195 R18 2.10154 -0.00317 0.00446 0.00369 0.00815 2.10969 R19 2.08873 -0.00094 0.00168 0.00361 0.00529 2.09402 R20 2.10073 -0.00793 -0.01551 -0.03101 -0.04652 2.05421 R21 2.09746 -0.00401 0.00462 0.00174 0.00635 2.10381 R22 2.72083 0.00125 -0.00146 -0.00071 -0.00325 2.71757 R23 2.72621 -0.00206 -0.00206 -0.01978 -0.02335 2.70286 R24 2.06621 0.00295 -0.00215 0.00634 0.00419 2.07039 R25 2.07800 -0.00014 0.00025 0.00538 0.00563 2.08362 A1 1.96903 0.00675 0.01186 0.04398 0.07797 2.04699 A2 2.18306 -0.00064 -0.01849 -0.01532 -0.04504 2.13802 A3 2.12816 -0.00605 0.00529 -0.02804 -0.03423 2.09393 A4 2.03333 -0.00428 -0.00598 -0.02707 -0.03669 1.99664 A5 2.18496 0.00116 -0.00581 0.00706 0.00309 2.18805 A6 2.06426 0.00314 0.01154 0.02021 0.03347 2.09773 A7 1.85460 0.00185 -0.00745 0.02953 0.01946 1.87405 A8 1.95349 -0.00694 0.01050 0.00197 0.01470 1.96819 A9 1.93936 0.00257 -0.00122 -0.01710 -0.02074 1.91862 A10 1.89568 -0.00157 -0.00341 -0.02408 -0.02977 1.86591 A11 1.89178 0.00226 -0.01783 0.00296 -0.01209 1.87968 A12 1.92608 0.00199 0.01804 0.00713 0.02668 1.95276 A13 1.76405 0.00188 0.00210 -0.01340 -0.02978 1.73427 A14 1.85589 -0.00845 0.00629 -0.01930 -0.02167 1.83421 A15 2.95552 0.00624 0.07225 0.12375 0.17464 3.13016 A16 1.95799 -0.00037 -0.00299 -0.03559 -0.04916 1.90882 A17 1.48443 -0.00440 -0.00684 -0.03574 -0.06830 1.41613 A18 1.10115 0.01487 0.06478 0.14700 0.19606 1.29721 A19 1.93382 0.00171 -0.00814 0.03636 0.03363 1.96745 A20 1.91094 0.00044 -0.00449 -0.00805 -0.01537 1.89556 A21 1.94505 -0.00120 0.01756 -0.02169 -0.00617 1.93888 A22 1.84522 -0.00250 0.01175 0.00972 0.01728 1.86250 A23 1.96438 0.00164 -0.01849 -0.01456 -0.03071 1.93367 A24 1.85961 -0.00025 0.00199 -0.00178 0.00094 1.86055 A25 1.89304 -0.00266 0.01504 -0.02480 -0.00839 1.88465 A26 1.87106 0.00599 -0.01644 0.03965 0.02077 1.89183 A27 1.96625 0.00094 -0.02020 -0.00535 -0.02595 1.94030 A28 1.83915 -0.00269 -0.00674 -0.01489 -0.02203 1.81712 A29 2.02321 0.00063 0.02411 0.01228 0.03768 2.06088 A30 1.86071 -0.00186 0.00228 -0.00347 -0.00150 1.85921 A31 1.89335 -0.00106 0.00666 -0.03404 -0.02354 1.86981 A32 1.91596 -0.00090 -0.00285 -0.00209 -0.00940 1.90655 A33 1.92947 -0.00040 0.00641 0.00792 0.01656 1.94602 A34 1.94702 0.00013 -0.00866 0.01418 0.00196 1.94899 A35 1.91250 0.00242 -0.00844 0.01652 0.00905 1.92156 A36 1.86583 -0.00015 0.00692 -0.00141 0.00603 1.87185 A37 1.88876 0.01191 -0.01593 0.05478 0.04357 1.93233 A38 2.01689 -0.00891 -0.00076 -0.06648 -0.06584 1.95105 A39 1.73348 -0.00111 0.01982 0.01729 0.03218 1.76565 A40 2.01316 -0.00336 -0.00758 -0.00652 -0.02348 1.98968 A41 1.95378 -0.00177 0.00347 -0.01128 -0.00236 1.95143 A42 1.83779 0.00306 0.00727 0.01319 0.02218 1.85997 A43 1.90974 0.00197 -0.00532 -0.00850 -0.01097 1.89877 A44 1.89866 0.00372 0.00863 0.01898 0.02867 1.92733 A45 1.89316 0.00003 -0.00154 -0.00967 -0.01160 1.88156 A46 1.91182 -0.00128 0.00847 0.00602 0.01452 1.92635 A47 1.88351 -0.00059 -0.00414 -0.00084 -0.00493 1.87858 A48 1.84610 0.00232 -0.00566 0.01337 0.00820 1.85430 A49 1.90996 -0.00015 -0.00363 0.00062 -0.00341 1.90655 A50 2.01628 -0.00027 0.00623 -0.00973 -0.00353 2.01275 D1 0.04374 0.00001 0.00173 0.00174 0.00599 0.04973 D2 -3.13687 0.00049 -0.00896 0.00836 0.00270 -3.13417 D3 -3.01647 -0.00042 0.03124 -0.00596 0.02364 -2.99283 D4 0.08611 0.00005 0.02055 0.00066 0.02035 0.10646 D5 -1.09208 0.00001 0.00216 0.03381 0.04096 -1.05111 D6 0.95478 -0.00273 0.00204 -0.01850 -0.03164 0.92314 D7 1.07843 0.00724 0.13274 0.18704 0.31971 1.39815 D8 1.97104 0.00070 -0.02663 0.04176 0.02302 1.99407 D9 -2.26528 -0.00204 -0.02675 -0.01055 -0.04958 -2.31487 D10 -2.14163 0.00792 0.10395 0.19499 0.30177 -1.83986 D11 1.00038 -0.00280 0.00467 -0.00061 0.00409 1.00448 D12 -1.06633 0.00177 0.00750 0.00926 0.01993 -1.04640 D13 3.05476 0.00236 -0.02217 0.01123 -0.01017 3.04459 D14 -2.10501 -0.00320 0.01475 -0.00654 0.00780 -2.09721 D15 2.11146 0.00136 0.01758 0.00334 0.02364 2.13510 D16 -0.05064 0.00195 -0.01209 0.00530 -0.00646 -0.05710 D17 -0.85319 0.00344 -0.03197 0.01066 -0.02494 -0.87813 D18 -2.83114 0.00485 -0.02356 0.02013 -0.00552 -2.83666 D19 1.41051 0.00285 -0.00298 0.00255 -0.00181 1.40871 D20 1.25127 -0.00458 -0.02559 0.01668 -0.01296 1.23831 D21 -0.72668 -0.00316 -0.01718 0.02616 0.00646 -0.72023 D22 -2.76821 -0.00517 0.00340 0.00857 0.01017 -2.75804 D23 -2.93890 -0.00178 -0.01625 0.01307 -0.00470 -2.94360 D24 1.36633 -0.00036 -0.00784 0.02255 0.01472 1.38105 D25 -0.67520 -0.00237 0.01274 0.00496 0.01844 -0.65677 D26 0.83815 0.00045 -0.00418 -0.00225 -0.00351 0.83464 D27 2.96972 -0.00063 -0.01235 -0.00769 -0.02117 2.94855 D28 -1.25928 -0.00161 -0.00179 -0.00593 -0.00959 -1.26887 D29 -1.20399 0.00320 0.00089 -0.02458 -0.01704 -1.22103 D30 0.92758 0.00213 -0.00728 -0.03002 -0.03470 0.89288 D31 2.98177 0.00115 0.00328 -0.02826 -0.02312 2.95865 D32 3.00768 0.00024 0.01391 -0.01774 0.00058 3.00826 D33 -1.14393 -0.00084 0.00574 -0.02319 -0.01708 -1.16101 D34 0.91025 -0.00182 0.01630 -0.02142 -0.00550 0.90476 D35 1.13511 -0.00099 -0.03836 -0.02071 -0.07565 1.05945 D36 -3.11953 -0.00278 -0.03149 0.00746 -0.04410 3.11956 D37 -1.06669 -0.00354 -0.02135 -0.01292 -0.05605 -1.12274 D38 -0.83555 0.00785 -0.04554 0.02216 -0.02028 -0.85583 D39 1.19300 0.00606 -0.03867 0.05033 0.01127 1.20428 D40 -3.03734 0.00530 -0.02853 0.02995 -0.00068 -3.03802 D41 -1.85259 -0.00684 -0.11749 -0.13845 -0.22216 -2.07475 D42 0.17596 -0.00863 -0.11062 -0.11029 -0.19061 -0.01465 D43 2.22880 -0.00939 -0.10048 -0.13067 -0.20256 2.02624 D44 -1.05549 -0.00034 0.01031 0.01534 0.05225 -1.00324 D45 2.94013 0.00100 0.03738 0.03073 0.10098 3.04111 D46 0.98509 0.00137 0.01796 0.02988 0.08252 1.06762 D47 0.85759 -0.00285 0.01480 -0.02698 -0.01303 0.84456 D48 -1.42998 -0.00151 0.04187 -0.01159 0.03570 -1.39428 D49 2.89817 -0.00114 0.02245 -0.01244 0.01724 2.91541 D50 2.11170 0.00067 0.05063 0.03894 0.03209 2.14379 D51 -0.17587 0.00201 0.07770 0.05433 0.08082 -0.09505 D52 -2.13091 0.00238 0.05828 0.05348 0.06236 -2.06855 D53 -0.16170 -0.00185 0.03551 -0.01613 0.01981 -0.14189 D54 1.83727 0.00249 0.02035 0.01078 0.02915 1.86642 D55 -2.39341 -0.00133 0.03196 0.00307 0.03282 -2.36059 D56 -2.23052 -0.00182 0.03815 -0.03138 0.00922 -2.22131 D57 -0.23155 0.00252 0.02299 -0.00447 0.01855 -0.21300 D58 1.82096 -0.00130 0.03459 -0.01218 0.02222 1.84318 D59 2.02928 -0.00086 0.03796 -0.02756 0.01386 2.04314 D60 -2.25494 0.00348 0.02280 -0.00065 0.02319 -2.23174 D61 -0.20243 -0.00034 0.03440 -0.00836 0.02686 -0.17556 D62 -1.96839 -0.00235 -0.01252 -0.05099 -0.06597 -2.03436 D63 0.11560 -0.00151 -0.01777 -0.00671 -0.02442 0.09118 D64 2.20916 -0.00101 -0.03218 -0.01951 -0.05078 2.15838 D65 2.27903 -0.00316 -0.01361 0.00040 -0.01248 2.26655 D66 0.26487 -0.00157 -0.01994 0.01782 -0.00155 0.26332 D67 -1.89445 0.00013 -0.04566 0.01336 -0.03280 -1.92726 D68 0.14126 0.00160 0.00545 0.01050 0.01029 0.15156 D69 2.43086 -0.00278 -0.01812 -0.03763 -0.06160 2.36926 D70 -1.75150 -0.00259 -0.01129 -0.03376 -0.05137 -1.80286 D71 -1.97125 0.00335 0.00997 0.02674 0.03593 -1.93532 D72 0.31835 -0.00104 -0.01359 -0.02139 -0.03596 0.28239 D73 2.41918 -0.00085 -0.00677 -0.01752 -0.02573 2.39345 D74 2.24922 0.00191 0.01236 0.00922 0.02133 2.27055 D75 -1.74437 -0.00247 -0.01121 -0.03891 -0.05056 -1.79493 D76 0.35646 -0.00229 -0.00438 -0.03504 -0.04033 0.31613 D77 0.04627 0.00031 0.00656 0.01764 0.02339 0.06966 D78 2.05343 0.00240 0.00354 0.03144 0.03446 2.08789 D79 -2.02135 0.00080 0.01409 0.02268 0.03634 -1.98502 D80 -0.20093 0.00036 0.00783 -0.02312 -0.01543 -0.21636 D81 -2.25058 0.00062 0.00169 -0.03236 -0.03085 -2.28143 D82 1.84987 -0.00042 -0.00012 -0.02931 -0.02969 1.82018 Item Value Threshold Converged? Maximum Force 0.053582 0.000450 NO RMS Force 0.006520 0.000300 NO Maximum Displacement 0.341434 0.001800 NO RMS Displacement 0.055378 0.001200 NO Predicted change in Energy=-1.836724D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.433509 -0.252770 0.213878 2 6 0 -3.574218 1.045953 0.196536 3 6 0 -2.303117 1.801056 0.303059 4 6 0 -2.062799 -0.785270 0.399882 5 6 0 -1.382440 -0.167392 -0.841662 6 6 0 -1.421595 1.361444 -0.837376 7 6 0 -1.525643 1.493302 1.623257 8 6 0 -1.486934 -0.033841 1.779931 9 8 0 0.017715 -0.549028 -0.840451 10 8 0 -0.063430 1.747437 -0.538145 11 6 0 0.820970 0.636847 -0.711793 12 1 0 -0.516354 -0.423436 2.076326 13 1 0 -2.217776 -0.390246 2.540366 14 1 0 -0.499119 1.926852 1.555205 15 1 0 -2.019239 1.953820 2.501997 16 1 0 -4.246001 -0.923191 0.011969 17 1 0 -4.520457 1.577733 0.075039 18 1 0 -2.497415 2.890449 0.180185 19 1 0 -0.806626 -1.271236 0.585803 20 1 0 -1.816797 -0.567062 -1.771760 21 1 0 -1.692608 1.871792 -1.765232 22 1 0 1.432117 0.586879 0.196147 23 1 0 1.382782 0.763386 -1.652057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.306439 0.000000 3 C 2.346048 1.482304 0.000000 4 C 1.482227 2.383090 2.599270 0.000000 5 C 2.308319 2.711818 2.456180 1.544698 0.000000 6 C 2.785430 2.408795 1.506960 2.559361 1.529344 7 C 2.945347 2.536201 1.562723 2.641415 2.975607 8 C 2.507908 2.833699 2.492820 1.673559 2.627071 9 O 3.620818 4.064639 3.495250 2.433675 1.451235 10 O 3.990463 3.654787 2.393051 3.360353 2.344884 11 C 4.443971 4.506674 3.485000 3.402111 2.349187 12 H 3.465203 3.878563 3.359370 2.309303 3.054557 13 H 2.628583 3.065313 3.132831 2.182139 3.490782 14 H 3.893655 3.475370 2.199569 3.336985 3.303193 15 H 3.479179 2.925292 2.222443 3.453028 4.010625 16 H 1.072555 2.088752 3.358728 2.221682 3.082191 17 H 2.133419 1.092209 2.240193 3.424820 3.705801 18 H 3.279823 2.135869 1.113386 3.707839 3.411413 19 H 2.841850 3.630491 3.429053 1.359669 1.894120 20 H 2.579786 3.092658 3.185806 2.196397 1.101582 21 H 3.385465 2.840950 2.157672 3.447424 2.259968 22 H 4.937574 5.027339 3.929074 3.760151 3.093170 23 H 5.264118 5.298017 4.299428 4.298932 3.028125 6 7 8 9 10 6 C 0.000000 7 C 2.466359 0.000000 8 C 2.966712 1.535647 0.000000 9 O 2.391971 3.552875 3.065255 0.000000 10 O 1.443309 2.621890 3.251583 2.317698 0.000000 11 C 2.360066 3.419439 3.461926 1.438079 1.430290 12 H 3.534815 2.213102 1.087043 2.967927 3.428307 13 H 3.887346 2.206329 1.113290 4.056175 4.322976 14 H 2.625850 1.116399 2.206943 3.483714 2.145723 15 H 3.443762 1.108106 2.180717 4.646008 3.620807 16 H 3.730712 3.979451 3.395450 4.364161 4.992873 17 H 3.237627 3.372391 3.834852 5.094728 4.502209 18 H 2.128539 2.231327 3.483064 4.381505 2.783300 19 H 3.055263 3.039073 1.849299 1.798701 3.305751 20 H 2.179081 3.981960 3.606610 2.057449 3.154839 21 H 1.093078 3.413648 4.030126 3.104963 2.043386 22 H 3.132377 3.406844 3.378538 2.089342 2.030453 23 H 2.980924 4.440652 4.544159 2.060229 2.073809 11 12 13 14 15 11 C 0.000000 12 H 3.268981 0.000000 13 H 4.567870 1.763880 0.000000 14 H 2.923359 2.407429 3.048486 0.000000 15 H 4.486608 2.844505 2.352772 1.791063 0.000000 16 H 5.350864 4.292038 3.284892 4.954134 4.408617 17 H 5.480440 4.903333 3.905524 4.299295 3.505375 18 H 4.109262 4.301371 4.051125 2.610055 2.548870 19 H 2.823757 1.739161 2.566671 3.355900 3.942489 20 H 3.087190 4.064424 4.334337 4.361717 4.965967 21 H 2.992140 4.627009 4.891910 3.528845 4.280498 22 H 1.095606 2.890042 4.446555 2.715186 4.370049 23 H 1.102607 4.349265 5.645467 3.896374 5.499731 16 17 18 19 20 16 H 0.000000 17 H 2.516729 0.000000 18 H 4.198774 2.413913 0.000000 19 H 3.504243 4.708508 4.510313 0.000000 20 H 3.034724 3.914153 4.028364 2.659776 0.000000 21 H 4.182127 3.386709 2.338809 4.023798 2.442022 22 H 5.878372 6.035693 4.554987 2.935369 3.969846 23 H 6.107104 6.204374 4.789305 3.733794 3.467236 21 22 23 21 H 0.000000 22 H 3.906650 0.000000 23 H 3.270993 1.857269 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 -1.905736 0.957896 0.471249 2 6 0 -2.027515 -0.297751 0.810816 3 6 0 -0.898783 -1.159328 0.385523 4 6 0 -0.717348 1.332491 -0.331502 5 6 0 0.394847 0.911214 0.654216 6 6 0 0.358240 -0.581853 0.983307 7 6 0 -0.699810 -1.174105 -1.164411 8 6 0 -0.726567 0.286488 -1.637868 9 8 0 1.682719 1.171292 0.037915 10 8 0 1.491463 -1.126358 0.274461 11 6 0 2.372526 -0.078130 -0.138667 12 1 0 0.050493 0.532431 -2.357139 13 1 0 -1.696866 0.548306 -2.116812 14 1 0 0.271873 -1.667962 -1.405835 15 1 0 -1.497442 -1.753168 -1.670740 16 1 0 -2.575023 1.717921 0.824507 17 1 0 -2.850475 -0.718259 1.392905 18 1 0 -1.028758 -2.185668 0.797056 19 1 0 0.365693 1.670830 -1.080668 20 1 0 0.358574 1.515482 1.574558 21 1 0 0.472081 -0.881314 2.028383 22 1 0 2.579846 -0.252611 -1.200235 23 1 0 3.257427 -0.066999 0.519033 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0044142 1.2036705 1.1082587 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 391.3267738240 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\WLT_exercise 2_exo product_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996376 -0.084355 0.010547 -0.002637 Ang= -9.76 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.193236235330E-01 A.U. after 14 cycles NFock= 13 Conv=0.52D-08 -V/T= 1.0005 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 -0.010264893 -0.083453346 0.007022946 2 6 -0.020527258 0.042117570 0.001164627 3 6 0.003015974 0.040515116 0.025802837 4 6 0.094936381 0.045038862 0.028795299 5 6 -0.007679711 -0.000318254 -0.025823218 6 6 0.015618348 -0.000658947 -0.011249776 7 6 -0.008221300 -0.006074557 0.001834030 8 6 -0.031243071 -0.001647740 -0.011779573 9 8 0.005633081 -0.000823170 0.000334421 10 8 0.010870579 0.010093170 -0.005412216 11 6 0.003132609 0.002647978 -0.002452639 12 1 0.004628170 -0.000286503 -0.003179774 13 1 0.004833631 0.003597393 -0.000346073 14 1 -0.005194539 -0.001659047 0.001296435 15 1 0.000750750 0.000262176 -0.004513802 16 1 -0.005117551 -0.010164148 0.003818387 17 1 0.004629679 -0.001125060 0.001040156 18 1 0.001564138 0.003940011 0.007164458 19 1 -0.065461517 -0.030842495 -0.001017863 20 1 0.002267422 -0.006704253 -0.004533045 21 1 0.000799443 -0.001091080 -0.009638593 22 1 0.001305569 -0.002931447 0.001194722 23 1 -0.000275935 -0.000432229 0.000478253 ------------------------------------------------------------------- Cartesian Forces: Max 0.094936381 RMS 0.021502414 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.052031870 RMS 0.008523803 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 -- RFO/linear search Update second derivatives using D2CorX and points 17 18 DE= -1.58D-02 DEPred=-1.84D-02 R= 8.59D-01 TightC=F SS= 1.41D+00 RLast= 7.46D-01 DXNew= 5.0454D+00 2.2375D+00 Trust test= 8.59D-01 RLast= 7.46D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 0 1 1 1 1 1 1 1 1 1 0 0 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00320 0.00415 0.00679 0.01265 0.01899 Eigenvalues --- 0.02006 0.02411 0.02538 0.03119 0.03261 Eigenvalues --- 0.03827 0.03967 0.04087 0.04274 0.04763 Eigenvalues --- 0.04929 0.05392 0.06188 0.06435 0.06630 Eigenvalues --- 0.07078 0.07287 0.07568 0.07880 0.08131 Eigenvalues --- 0.08943 0.09458 0.09675 0.10171 0.10997 Eigenvalues --- 0.11373 0.11693 0.11942 0.12959 0.14449 Eigenvalues --- 0.15829 0.16242 0.17926 0.18969 0.21266 Eigenvalues --- 0.22541 0.23949 0.25389 0.25871 0.27406 Eigenvalues --- 0.29391 0.31793 0.35424 0.36390 0.36946 Eigenvalues --- 0.37012 0.37127 0.37229 0.37252 0.37292 Eigenvalues --- 0.37447 0.38251 0.38713 0.40023 0.42028 Eigenvalues --- 0.49057 0.65480 4.60010 RFO step: Lambda=-1.78949686D-02 EMin= 3.20063158D-03 Quartic linear search produced a step of 0.02097. Iteration 1 RMS(Cart)= 0.04705061 RMS(Int)= 0.00237079 Iteration 2 RMS(Cart)= 0.00108292 RMS(Int)= 0.00033047 Iteration 3 RMS(Cart)= 0.00000341 RMS(Int)= 0.00033002 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00033002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.46881 0.05203 -0.00145 0.00021 -0.00173 2.46708 R2 2.80100 0.00239 0.00031 0.01156 0.01155 2.81255 R3 2.02684 0.00951 -0.00006 0.01296 0.01290 2.03974 R4 2.80115 0.01480 -0.00040 0.00573 0.00524 2.80639 R5 2.06398 -0.00467 -0.00037 -0.02645 -0.02682 2.03716 R6 2.84774 0.04144 -0.00087 0.07373 0.07255 2.92030 R7 2.95312 -0.00977 0.00009 -0.03074 -0.03050 2.92262 R8 2.10399 0.00279 0.00043 0.00912 0.00955 2.11355 R9 2.91906 0.03339 -0.00003 0.08338 0.08375 3.00281 R10 3.16257 -0.01165 -0.00262 -0.16897 -0.17149 2.99107 R11 2.56940 -0.04959 -0.00219 -0.04333 -0.04552 2.52388 R12 2.89004 0.02428 -0.00034 0.00279 0.00251 2.89255 R13 2.74244 0.00733 0.00004 0.01001 0.01013 2.75256 R14 2.08169 0.00537 0.00014 0.01026 0.01040 2.09209 R15 2.72746 0.01273 -0.00040 -0.00082 -0.00138 2.72608 R16 2.06562 0.00747 -0.00005 0.00638 0.00633 2.07195 R17 2.90195 0.00643 0.00031 0.00325 0.00377 2.90572 R18 2.10969 -0.00550 0.00017 -0.00773 -0.00755 2.10213 R19 2.09402 -0.00380 0.00011 -0.00634 -0.00623 2.08778 R20 2.05421 0.00337 -0.00098 -0.01868 -0.01966 2.03456 R21 2.10381 -0.00456 0.00013 -0.00484 -0.00471 2.09911 R22 2.71757 0.00317 -0.00007 -0.01212 -0.01199 2.70559 R23 2.70286 0.00345 -0.00049 -0.01108 -0.01152 2.69134 R24 2.07039 0.00185 0.00009 0.00560 0.00569 2.07608 R25 2.08362 -0.00060 0.00012 0.00022 0.00033 2.08396 A1 2.04699 -0.00137 0.00163 0.02274 0.02392 2.07091 A2 2.13802 0.00590 -0.00094 0.01017 0.00934 2.14736 A3 2.09393 -0.00430 -0.00072 -0.03093 -0.03154 2.06240 A4 1.99664 -0.00221 -0.00077 -0.02412 -0.02520 1.97144 A5 2.18805 0.00249 0.00006 0.01122 0.01127 2.19932 A6 2.09773 -0.00022 0.00070 0.01394 0.01462 2.11235 A7 1.87405 0.00062 0.00041 0.01118 0.01207 1.88612 A8 1.96819 -0.01048 0.00031 -0.04721 -0.04676 1.92143 A9 1.91862 0.00303 -0.00043 0.00565 0.00476 1.92339 A10 1.86591 0.00189 -0.00062 0.03989 0.03904 1.90495 A11 1.87968 0.00283 -0.00025 -0.01165 -0.01176 1.86792 A12 1.95276 0.00259 0.00056 0.00482 0.00509 1.95785 A13 1.73427 0.00321 -0.00062 0.00112 0.00093 1.73520 A14 1.83421 -0.00923 -0.00045 -0.04372 -0.04436 1.78986 A15 3.13016 -0.00321 0.00366 -0.00366 -0.00010 3.13006 A16 1.90882 -0.00102 -0.00103 0.04368 0.04250 1.95132 A17 1.41613 -0.00074 -0.00143 0.00157 -0.00094 1.41519 A18 1.29721 0.00639 0.00411 0.04020 0.04404 1.34126 A19 1.96745 0.00159 0.00071 -0.00014 0.00057 1.96802 A20 1.89556 0.00258 -0.00032 0.01086 0.01092 1.90648 A21 1.93888 -0.00211 -0.00013 0.00628 0.00595 1.94483 A22 1.86250 -0.00711 0.00036 -0.01235 -0.01239 1.85011 A23 1.93367 0.00628 -0.00064 0.01294 0.01237 1.94605 A24 1.86055 -0.00170 0.00002 -0.01959 -0.01956 1.84099 A25 1.88465 -0.00161 -0.00018 -0.02014 -0.02072 1.86393 A26 1.89183 0.00299 0.00044 0.03362 0.03418 1.92601 A27 1.94030 0.00310 -0.00054 -0.00169 -0.00197 1.93833 A28 1.81712 -0.00075 -0.00046 0.00548 0.00515 1.82227 A29 2.06088 -0.00041 0.00079 0.00515 0.00588 2.06676 A30 1.85921 -0.00320 -0.00003 -0.01776 -0.01777 1.84144 A31 1.86981 0.00487 -0.00049 0.00171 0.00136 1.87117 A32 1.90655 -0.00203 -0.00020 -0.01020 -0.01016 1.89640 A33 1.94602 -0.00208 0.00035 0.00022 0.00015 1.94618 A34 1.94899 -0.00323 0.00004 -0.00545 -0.00601 1.94297 A35 1.92156 0.00177 0.00019 0.01030 0.01094 1.93249 A36 1.87185 0.00052 0.00013 0.00313 0.00329 1.87514 A37 1.93233 0.01280 0.00091 0.02303 0.02334 1.95567 A38 1.95105 -0.00566 -0.00138 -0.03199 -0.03361 1.91743 A39 1.76565 -0.00148 0.00067 0.04094 0.04176 1.80741 A40 1.98968 -0.00666 -0.00049 -0.03513 -0.03578 1.95390 A41 1.95143 -0.00140 -0.00005 -0.00407 -0.00525 1.94618 A42 1.85997 0.00257 0.00047 0.01553 0.01636 1.87633 A43 1.89877 0.00633 -0.00023 0.01243 0.01217 1.91094 A44 1.92733 -0.00011 0.00060 0.00869 0.00881 1.93614 A45 1.88156 0.00193 -0.00024 -0.00320 -0.00350 1.87806 A46 1.92635 -0.00289 0.00030 -0.00879 -0.00852 1.91783 A47 1.87858 -0.00072 -0.00010 -0.00776 -0.00788 1.87071 A48 1.85430 0.00166 0.00017 0.02003 0.02012 1.87442 A49 1.90655 0.00025 -0.00007 -0.00201 -0.00204 1.90451 A50 2.01275 -0.00001 -0.00007 0.00168 0.00152 2.01427 D1 0.04973 -0.00045 0.00013 -0.02244 -0.02185 0.02788 D2 -3.13417 0.00145 0.00006 0.00646 0.00695 -3.12722 D3 -2.99283 -0.00287 0.00050 -0.04364 -0.04312 -3.03595 D4 0.10646 -0.00096 0.00043 -0.01475 -0.01432 0.09214 D5 -1.05111 -0.00011 0.00086 0.01581 0.01693 -1.03419 D6 0.92314 -0.00276 -0.00066 0.05037 0.04982 0.97296 D7 1.39815 -0.00070 0.00670 -0.00188 0.00491 1.40306 D8 1.99407 0.00284 0.00048 0.03880 0.03939 2.03346 D9 -2.31487 0.00019 -0.00104 0.07336 0.07229 -2.24258 D10 -1.83986 0.00226 0.00633 0.02111 0.02738 -1.81248 D11 1.00448 -0.00109 0.00009 0.03712 0.03709 1.04157 D12 -1.04640 0.00219 0.00042 0.00808 0.00893 -1.03747 D13 3.04459 0.00425 -0.00021 0.03260 0.03250 3.07709 D14 -2.09721 -0.00296 0.00016 0.00987 0.00993 -2.08728 D15 2.13510 0.00031 0.00050 -0.01917 -0.01823 2.11687 D16 -0.05710 0.00237 -0.00014 0.00535 0.00534 -0.05175 D17 -0.87813 0.00158 -0.00052 -0.02386 -0.02473 -0.90286 D18 -2.83666 0.00180 -0.00012 -0.03667 -0.03674 -2.87340 D19 1.40871 0.00214 -0.00004 -0.03439 -0.03467 1.37404 D20 1.23831 -0.00942 -0.00027 -0.05156 -0.05171 1.18659 D21 -0.72023 -0.00920 0.00014 -0.06438 -0.06372 -0.78395 D22 -2.75804 -0.00887 0.00021 -0.06210 -0.06165 -2.81970 D23 -2.94360 -0.00380 -0.00010 -0.03029 -0.03044 -2.97405 D24 1.38105 -0.00358 0.00031 -0.04311 -0.04245 1.33860 D25 -0.65677 -0.00324 0.00039 -0.04083 -0.04038 -0.69715 D26 0.83464 0.00273 -0.00007 0.02912 0.02938 0.86402 D27 2.94855 0.00058 -0.00044 0.01775 0.01724 2.96580 D28 -1.26887 -0.00133 -0.00020 0.01527 0.01497 -1.25390 D29 -1.22103 0.00669 -0.00036 0.01679 0.01755 -1.20348 D30 0.89288 0.00454 -0.00073 0.00543 0.00541 0.89830 D31 2.95865 0.00263 -0.00048 0.00294 0.00314 2.96179 D32 3.00826 0.00066 0.00001 0.00378 0.00433 3.01260 D33 -1.16101 -0.00148 -0.00036 -0.00758 -0.00781 -1.16882 D34 0.90476 -0.00340 -0.00012 -0.01007 -0.01008 0.89467 D35 1.05945 0.00366 -0.00159 -0.01523 -0.01691 1.04255 D36 3.11956 -0.00252 -0.00092 -0.02355 -0.02482 3.09474 D37 -1.12274 -0.00423 -0.00118 -0.03721 -0.03860 -1.16134 D38 -0.85583 0.01275 -0.00043 0.01930 0.01909 -0.83673 D39 1.20428 0.00658 0.00024 0.01099 0.01118 1.21545 D40 -3.03802 0.00486 -0.00001 -0.00267 -0.00260 -3.04062 D41 -2.07475 0.00574 -0.00466 -0.01271 -0.01673 -2.09149 D42 -0.01465 -0.00044 -0.00400 -0.02103 -0.02465 -0.03930 D43 2.02624 -0.00216 -0.00425 -0.03469 -0.03843 1.98781 D44 -1.00324 -0.00403 0.00110 -0.02255 -0.02104 -1.02428 D45 3.04111 -0.00093 0.00212 0.03142 0.03424 3.07535 D46 1.06762 -0.00092 0.00173 0.00475 0.00779 1.07541 D47 0.84456 -0.00489 -0.00027 -0.02401 -0.02502 0.81954 D48 -1.39428 -0.00178 0.00075 0.02996 0.03026 -1.36402 D49 2.91541 -0.00178 0.00036 0.00329 0.00382 2.91923 D50 2.14379 -0.00250 0.00067 -0.02142 -0.02154 2.12225 D51 -0.09505 0.00061 0.00169 0.03255 0.03374 -0.06131 D52 -2.06855 0.00061 0.00131 0.00588 0.00730 -2.06125 D53 -0.14189 -0.00082 0.00042 0.00765 0.00827 -0.13362 D54 1.86642 0.00152 0.00061 0.03980 0.04047 1.90688 D55 -2.36059 -0.00333 0.00069 0.02425 0.02505 -2.33554 D56 -2.22131 -0.00031 0.00019 0.00237 0.00256 -2.21875 D57 -0.21300 0.00203 0.00039 0.03452 0.03475 -0.17825 D58 1.84318 -0.00282 0.00047 0.01898 0.01934 1.86251 D59 2.04314 0.00249 0.00029 0.02596 0.02648 2.06962 D60 -2.23174 0.00483 0.00049 0.05810 0.05867 -2.17307 D61 -0.17556 -0.00002 0.00056 0.04256 0.04326 -0.13231 D62 -2.03436 -0.00074 -0.00138 -0.01593 -0.01732 -2.05168 D63 0.09118 -0.00153 -0.00051 -0.01718 -0.01781 0.07337 D64 2.15838 0.00133 -0.00106 -0.01824 -0.01916 2.13922 D65 2.26655 -0.00194 -0.00026 -0.04291 -0.04345 2.22310 D66 0.26332 -0.00103 -0.00003 -0.03710 -0.03731 0.22601 D67 -1.92726 0.00153 -0.00069 -0.03684 -0.03770 -1.96496 D68 0.15156 0.00034 0.00022 0.00190 0.00258 0.15413 D69 2.36926 -0.00198 -0.00129 -0.05070 -0.05182 2.31744 D70 -1.80286 -0.00454 -0.00108 -0.05910 -0.05992 -1.86278 D71 -1.93532 0.00161 0.00075 0.01645 0.01755 -1.91777 D72 0.28239 -0.00070 -0.00075 -0.03615 -0.03685 0.24553 D73 2.39345 -0.00326 -0.00054 -0.04455 -0.04495 2.34850 D74 2.27055 0.00185 0.00045 0.00925 0.01009 2.28064 D75 -1.79493 -0.00046 -0.00106 -0.04335 -0.04431 -1.83923 D76 0.31613 -0.00302 -0.00085 -0.05176 -0.05241 0.26373 D77 0.06966 0.00083 0.00049 -0.00688 -0.00618 0.06348 D78 2.08789 0.00236 0.00072 0.01052 0.01127 2.09916 D79 -1.98502 -0.00010 0.00076 0.00129 0.00215 -1.98287 D80 -0.21636 -0.00013 -0.00032 0.02932 0.02894 -0.18742 D81 -2.28143 0.00139 -0.00065 0.03073 0.03014 -2.25130 D82 1.82018 0.00021 -0.00062 0.01727 0.01663 1.83681 Item Value Threshold Converged? Maximum Force 0.052032 0.000450 NO RMS Force 0.008524 0.000300 NO Maximum Displacement 0.187919 0.001800 NO RMS Displacement 0.047346 0.001200 NO Predicted change in Energy=-1.027202D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.419664 -0.226954 0.263674 2 6 0 -3.572854 1.068545 0.212601 3 6 0 -2.288796 1.807980 0.311997 4 6 0 -2.048516 -0.776914 0.444353 5 6 0 -1.349897 -0.162067 -0.843618 6 6 0 -1.389956 1.367924 -0.865525 7 6 0 -1.581605 1.467708 1.644671 8 6 0 -1.564405 -0.064532 1.772295 9 8 0 0.060260 -0.526918 -0.844869 10 8 0 -0.023621 1.766190 -0.629830 11 6 0 0.860261 0.657884 -0.766719 12 1 0 -0.592757 -0.434166 2.052339 13 1 0 -2.289213 -0.417712 2.536357 14 1 0 -0.549969 1.882861 1.616176 15 1 0 -2.099226 1.926005 2.506432 16 1 0 -4.231399 -0.921912 0.111412 17 1 0 -4.508201 1.592159 0.098263 18 1 0 -2.465611 2.906282 0.196318 19 1 0 -0.819062 -1.267631 0.621601 20 1 0 -1.767263 -0.592255 -1.774413 21 1 0 -1.685117 1.868890 -1.795077 22 1 0 1.488643 0.625710 0.133867 23 1 0 1.405473 0.746405 -1.721203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.305524 0.000000 3 C 2.328552 1.485075 0.000000 4 C 1.488338 2.404794 2.599410 0.000000 5 C 2.348242 2.751643 2.469425 1.589017 0.000000 6 C 2.817524 2.452963 1.545355 2.598041 1.530672 7 C 2.856133 2.485000 1.546585 2.587875 2.983527 8 C 2.396728 2.783949 2.482642 1.582808 2.626504 9 O 3.664522 4.106490 3.508298 2.484256 1.456593 10 O 4.037831 3.713953 2.453528 3.423660 2.350082 11 C 4.490257 4.558533 3.521777 3.462127 2.358608 12 H 3.351666 3.811004 3.306442 2.195980 3.005639 13 H 2.545465 3.042455 3.146662 2.136221 3.517371 14 H 3.809952 3.430884 2.174859 3.270049 3.297302 15 H 3.377685 2.858055 2.205768 3.400076 4.018006 16 H 1.079381 2.099009 3.356524 2.212884 3.129297 17 H 2.126369 1.078017 2.240094 3.432541 3.733541 18 H 3.275961 2.145584 1.118442 3.715027 3.426521 19 H 2.823872 3.634332 3.422771 1.335581 1.910739 20 H 2.649089 3.156999 3.222768 2.244131 1.107084 21 H 3.411696 2.869647 2.192692 3.485310 2.267693 22 H 4.983509 5.081441 3.962138 3.817754 3.103768 23 H 5.307458 5.350431 4.348387 4.352031 3.031096 6 7 8 9 10 6 C 0.000000 7 C 2.519478 0.000000 8 C 3.006736 1.537642 0.000000 9 O 2.386206 3.587766 3.114945 0.000000 10 O 1.442580 2.773041 3.390540 2.304695 0.000000 11 C 2.361652 3.526092 3.584339 1.431734 1.424194 12 H 3.520936 2.182004 1.076640 2.971338 3.515610 13 H 3.945879 2.202413 1.110799 4.118815 4.463975 14 H 2.670127 1.112402 2.201316 3.498022 2.309804 15 H 3.490647 1.104808 2.187973 4.680965 3.764282 16 H 3.777771 3.883630 3.256761 4.414616 5.047844 17 H 3.271486 3.312375 3.770006 5.123555 4.546632 18 H 2.156639 2.224564 3.481610 4.387591 2.818802 19 H 3.079548 3.018315 1.824029 1.863437 3.376814 20 H 2.193340 3.996005 3.591487 2.051380 3.148431 21 H 1.096427 3.464611 4.059413 3.112737 2.031973 22 H 3.136239 3.523906 3.532985 2.080085 2.042271 23 H 2.988795 4.557633 4.656428 2.049124 2.067212 11 12 13 14 15 11 C 0.000000 12 H 3.354240 0.000000 13 H 4.688966 1.764230 0.000000 14 H 3.027789 2.358111 3.027267 0.000000 15 H 4.591319 2.836557 2.351595 1.787349 0.000000 16 H 5.402950 4.152687 3.147485 4.866621 4.288697 17 H 5.517377 4.822355 3.861061 4.249256 3.422557 18 H 4.128458 4.255701 4.068886 2.594816 2.536101 19 H 2.907776 1.671194 2.559296 3.314693 3.923101 20 H 3.079314 4.006056 4.345760 4.370824 4.977697 21 H 3.000501 4.615185 4.935058 3.595192 4.321774 22 H 1.098615 3.022598 4.597051 2.816665 4.493621 23 H 1.102783 4.430157 5.756100 4.031548 5.616696 16 17 18 19 20 16 H 0.000000 17 H 2.529297 0.000000 18 H 4.216668 2.430783 0.000000 19 H 3.467544 4.697024 4.507054 0.000000 20 H 3.120413 3.973830 4.075688 2.663851 0.000000 21 H 4.231646 3.410442 2.377185 4.053165 2.462602 22 H 5.925750 6.074325 4.565198 3.024587 3.965589 23 H 6.157604 6.244782 4.829829 3.807050 3.443995 21 22 23 21 H 0.000000 22 H 3.916513 0.000000 23 H 3.288948 1.860852 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 -1.903736 0.834970 0.641310 2 6 0 -2.006925 -0.454172 0.819798 3 6 0 -0.881100 -1.213993 0.219265 4 6 0 -0.747326 1.357493 -0.136401 5 6 0 0.441298 0.800443 0.759056 6 6 0 0.430329 -0.725795 0.874961 7 6 0 -0.815283 -0.951302 -1.303426 8 6 0 -0.870207 0.572070 -1.505083 9 8 0 1.712686 1.146916 0.138420 10 8 0 1.568699 -1.152933 0.098620 11 6 0 2.414678 -0.050410 -0.212979 12 1 0 -0.115524 0.914520 -2.192351 13 1 0 -1.855753 0.894927 -1.902997 14 1 0 0.133703 -1.377543 -1.697356 15 1 0 -1.646914 -1.446424 -1.836196 16 1 0 -2.579561 1.547070 1.089907 17 1 0 -2.798057 -0.959318 1.349945 18 1 0 -0.980062 -2.302609 0.455979 19 1 0 0.283089 1.822832 -0.847373 20 1 0 0.457608 1.282917 1.755344 21 1 0 0.566228 -1.174801 1.865960 22 1 0 2.597226 -0.072304 -1.296100 23 1 0 3.316571 -0.096959 0.419914 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0362496 1.1708569 1.0786826 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 390.0792639755 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\WLT_exercise 2_exo product_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996809 -0.077364 -0.019537 -0.002250 Ang= -9.16 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.954248360563E-02 A.U. after 13 cycles NFock= 12 Conv=0.59D-08 -V/T= 1.0003 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 -0.015868621 -0.093352822 -0.001843628 2 6 -0.010418055 0.038256876 -0.002933802 3 6 0.009594803 0.040311917 0.004513466 4 6 0.086105532 0.046565339 -0.005414985 5 6 -0.008666809 -0.002750365 -0.014387910 6 6 0.001529324 -0.000428756 0.005686478 7 6 -0.000477143 -0.001358654 -0.000104924 8 6 -0.017725947 0.011803725 0.006617472 9 8 -0.002564258 -0.006054307 0.002360042 10 8 0.003355129 0.014880857 0.000915083 11 6 0.004310518 -0.000178725 -0.001779551 12 1 0.012875124 -0.002672010 0.005306799 13 1 0.003575184 0.002375137 0.003018468 14 1 -0.002533689 -0.001042842 0.001424263 15 1 0.000483316 0.000433431 -0.002562936 16 1 -0.003848487 -0.006542470 0.003519506 17 1 -0.000744798 0.002089251 0.000036922 18 1 0.002610014 0.000369947 0.005961403 19 1 -0.063143177 -0.034774741 -0.006512195 20 1 0.001275719 -0.005130025 0.001365217 21 1 -0.000703661 -0.001939679 -0.006007713 22 1 0.000222274 -0.001344364 0.000366739 23 1 0.000757708 0.000483278 0.000455786 ------------------------------------------------------------------- Cartesian Forces: Max 0.093352822 RMS 0.020395554 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.053406319 RMS 0.007137513 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 -- RFO/linear search Update second derivatives using D2CorX and points 18 19 DE= -9.78D-03 DEPred=-1.03D-02 R= 9.52D-01 TightC=F SS= 1.41D+00 RLast= 3.83D-01 DXNew= 5.0454D+00 1.1493D+00 Trust test= 9.52D-01 RLast= 3.83D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 0 1 1 1 1 1 1 1 1 1 0 0 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00320 0.00415 0.00671 0.01236 0.01865 Eigenvalues --- 0.02050 0.02457 0.02683 0.03112 0.03372 Eigenvalues --- 0.03776 0.03944 0.04123 0.04246 0.04708 Eigenvalues --- 0.05001 0.05452 0.06267 0.06452 0.06780 Eigenvalues --- 0.07129 0.07351 0.07584 0.07965 0.08308 Eigenvalues --- 0.09125 0.09651 0.09735 0.10088 0.11133 Eigenvalues --- 0.11345 0.11666 0.12312 0.12912 0.15672 Eigenvalues --- 0.15937 0.17745 0.18465 0.18938 0.21141 Eigenvalues --- 0.22615 0.24152 0.25662 0.26750 0.27131 Eigenvalues --- 0.29471 0.30183 0.35190 0.36062 0.36843 Eigenvalues --- 0.36951 0.37138 0.37217 0.37243 0.37265 Eigenvalues --- 0.37478 0.37902 0.38490 0.40056 0.41807 Eigenvalues --- 0.43094 0.56784 4.26258 RFO step: Lambda=-1.90257351D-02 EMin= 3.19738228D-03 Quartic linear search produced a step of 0.07694. Iteration 1 RMS(Cart)= 0.00368209 RMS(Int)= 0.02979289 Iteration 2 RMS(Cart)= 0.00004052 RMS(Int)= 0.02975605 Iteration 3 RMS(Cart)= 0.00004014 RMS(Int)= 0.02971956 Iteration 4 RMS(Cart)= 0.00003977 RMS(Int)= 0.02968341 Iteration 5 RMS(Cart)= 0.00003940 RMS(Int)= 0.02964759 Iteration 6 RMS(Cart)= 0.00003903 RMS(Int)= 0.02961210 Iteration 7 RMS(Cart)= 0.00003867 RMS(Int)= 0.02957694 Iteration 8 RMS(Cart)= 0.00003832 RMS(Int)= 0.02954210 Iteration 9 RMS(Cart)= 0.00003797 RMS(Int)= 0.02950757 Iteration 10 RMS(Cart)= 0.00003762 RMS(Int)= 0.02947336 Iteration 11 RMS(Cart)= 0.00003728 RMS(Int)= 0.02943945 Iteration 12 RMS(Cart)= 0.00003695 RMS(Int)= 0.02940580 Iteration 13 RMS(Cart)= 0.00003661 RMS(Int)= 0.35407272 Iteration 14 RMS(Cart)= 0.02948278 RMS(Int)= 0.35056888 Iteration 15 RMS(Cart)= 0.00096838 RMS(Int)= 0.35017635 Iteration 16 RMS(Cart)= 0.00012629 RMS(Int)= 0.35010416 Iteration 17 RMS(Cart)= 0.00002366 RMS(Int)= 0.35009124 Iteration 18 RMS(Cart)= 0.00000501 RMS(Int)= 0.35008920 Iteration 19 RMS(Cart)= 0.00000247 RMS(Int)= 0.35008918 Iteration 20 RMS(Cart)= 0.00000231 RMS(Int)= 0.35008954 Iteration 21 RMS(Cart)= 0.00000230 RMS(Int)= 0.35008998 Iteration 22 RMS(Cart)= 0.00000229 RMS(Int)= 0.35009044 Iteration 23 RMS(Cart)= 0.00000228 RMS(Int)= 0.35009091 Iteration 24 RMS(Cart)= 0.00000228 RMS(Int)= 0.35009140 Iteration 25 RMS(Cart)= 0.00000227 RMS(Int)= 0.35009189 Iteration 26 RMS(Cart)= 0.00000227 RMS(Int)= 0.35009240 Iteration 27 RMS(Cart)= 0.00000226 RMS(Int)= 0.35009291 Iteration 28 RMS(Cart)= 0.00000226 RMS(Int)= 0.35009343 Iteration 29 RMS(Cart)= 0.00000226 RMS(Int)= 0.35009397 Iteration 30 RMS(Cart)= 0.00000225 RMS(Int)= 0.35009451 Iteration 31 RMS(Cart)= 0.00000225 RMS(Int)= 0.35009506 Iteration 32 RMS(Cart)= 0.00000224 RMS(Int)= 0.35009562 Iteration 33 RMS(Cart)= 0.00000224 RMS(Int)= 0.35009619 Iteration 34 RMS(Cart)= 0.00000223 RMS(Int)= 0.35009677 Iteration 35 RMS(Cart)= 0.00000223 RMS(Int)= 0.35009736 Iteration 36 RMS(Cart)= 0.00000222 RMS(Int)= 0.35009796 Iteration 37 RMS(Cart)= 0.00000222 RMS(Int)= 0.35009857 Iteration 38 RMS(Cart)= 0.00000221 RMS(Int)= 0.35009919 Iteration 39 RMS(Cart)= 0.00000221 RMS(Int)= 0.35009982 Iteration 40 RMS(Cart)= 0.00000220 RMS(Int)= 0.35010045 Iteration 41 RMS(Cart)= 0.00000220 RMS(Int)= 0.35010110 Iteration 42 RMS(Cart)= 0.00000219 RMS(Int)= 0.35010175 Iteration 43 RMS(Cart)= 0.00000219 RMS(Int)= 0.35010242 Iteration 44 RMS(Cart)= 0.00000218 RMS(Int)= 0.35010309 Iteration 45 RMS(Cart)= 0.00000218 RMS(Int)= 0.35010377 Iteration 46 RMS(Cart)= 0.00000217 RMS(Int)= 0.35010446 Iteration 47 RMS(Cart)= 0.00000217 RMS(Int)= 0.35010516 Iteration 48 RMS(Cart)= 0.00000217 RMS(Int)= 0.35010587 Iteration 49 RMS(Cart)= 0.00000216 RMS(Int)= 0.35010659 Iteration 50 RMS(Cart)= 0.00000216 RMS(Int)= 0.35010732 Iteration 51 RMS(Cart)= 0.00000215 RMS(Int)= 0.35010805 Iteration 52 RMS(Cart)= 0.00000215 RMS(Int)= 0.35010879 Iteration 53 RMS(Cart)= 0.00000214 RMS(Int)= 0.35010955 Iteration 54 RMS(Cart)= 0.00000214 RMS(Int)= 0.35011031 Iteration 55 RMS(Cart)= 0.00000213 RMS(Int)= 0.35011108 Iteration 56 RMS(Cart)= 0.00000213 RMS(Int)= 0.35011186 Iteration 57 RMS(Cart)= 0.00000212 RMS(Int)= 0.35011264 Iteration 58 RMS(Cart)= 0.00000212 RMS(Int)= 0.35011344 Iteration 59 RMS(Cart)= 0.00000211 RMS(Int)= 0.35011424 Iteration 60 RMS(Cart)= 0.00000211 RMS(Int)= 0.35011505 Iteration 61 RMS(Cart)= 0.00000211 RMS(Int)= 0.35011587 Iteration 62 RMS(Cart)= 0.00000210 RMS(Int)= 0.35011670 Iteration 63 RMS(Cart)= 0.00000210 RMS(Int)= 0.35011754 Iteration 64 RMS(Cart)= 0.00000209 RMS(Int)= 0.35011838 Iteration 65 RMS(Cart)= 0.00000209 RMS(Int)= 0.35006878 Iteration 66 RMS(Cart)= 0.00477067 RMS(Int)= 0.33406924 Iteration 67 RMS(Cart)= 0.00123232 RMS(Int)= 0.31332206 Iteration 68 RMS(Cart)= 0.00102453 RMS(Int)= 0.29085919 Iteration 69 RMS(Cart)= 0.00110478 RMS(Int)= 0.26877867 Iteration 70 RMS(Cart)= 0.00113472 RMS(Int)= 0.24753604 Iteration 71 RMS(Cart)= 0.00104214 RMS(Int)= 0.22802906 Iteration 72 RMS(Cart)= 0.00082343 RMS(Int)= 0.21230771 Iteration 73 RMS(Cart)= 0.00049290 RMS(Int)= 0.20333444 Iteration 74 RMS(Cart)= 0.00022497 RMS(Int)= 0.19958492 Iteration 75 RMS(Cart)= 0.00014775 RMS(Int)= 0.19715790 Iteration 76 RMS(Cart)= 0.00012378 RMS(Int)= 0.19510733 Iteration 77 RMS(Cart)= 0.00011272 RMS(Int)= 0.19321376 Iteration 78 RMS(Cart)= 0.00010638 RMS(Int)= 0.19139777 Iteration 79 RMS(Cart)= 0.00010229 RMS(Int)= 0.18962042 Iteration 80 RMS(Cart)= 0.00009947 RMS(Int)= 0.18785714 Iteration 81 RMS(Cart)= 0.00009750 RMS(Int)= 0.18608785 Iteration 82 RMS(Cart)= 0.00009614 RMS(Int)= 0.18429075 Iteration 83 RMS(Cart)= 0.00009531 RMS(Int)= 0.18243472 Iteration 84 RMS(Cart)= 0.00009501 RMS(Int)= 0.18046175 Iteration 85 RMS(Cart)= 0.00009537 RMS(Int)= 0.17822302 Iteration 86 RMS(Cart)= 0.00009689 RMS(Int)= 0.17501132 Iteration 87 RMS(Cart)= 0.00010209 RMS(Int)= 0.17552472 Iteration 88 RMS(Cart)= 0.00034143 RMS(Int)= 0.17988301 Iteration 89 RMS(Cart)= 0.00010082 RMS(Int)= 0.17775612 Iteration 90 RMS(Cart)= 0.00010151 RMS(Int)= 0.17505100 Iteration 91 RMS(Cart)= 0.00010449 RMS(Int)= 0.16135058 Iteration 92 RMS(Cart)= 0.00014996 RMS(Int)= 0.19404074 Iteration 93 RMS(Cart)= 0.00027941 RMS(Int)= 0.16009194 Iteration 94 RMS(Cart)= 0.00016365 RMS(Int)= 0.18598608 Iteration 95 RMS(Cart)= 0.00030040 RMS(Int)= 0.16941750 Iteration 96 RMS(Cart)= 0.00013676 RMS(Int)= 0.16658272 Iteration 97 RMS(Cart)= 0.00013824 RMS(Int)= 0.12014337 New curvilinear step failed, DQL= 4.44D+00 SP=-3.39D-03. ITry= 1 IFail=1 DXMaxC= 1.27D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00331537 RMS(Int)= 0.02824097 Iteration 2 RMS(Cart)= 0.00001524 RMS(Int)= 0.02822641 Iteration 3 RMS(Cart)= 0.00001515 RMS(Int)= 0.02821194 Iteration 4 RMS(Cart)= 0.00001504 RMS(Int)= 0.02819757 Iteration 5 RMS(Cart)= 0.00001494 RMS(Int)= 0.02818330 Iteration 6 RMS(Cart)= 0.00001486 RMS(Int)= 0.02816911 Iteration 7 RMS(Cart)= 0.00001477 RMS(Int)= 0.02815500 Iteration 8 RMS(Cart)= 0.00001468 RMS(Int)= 0.02814098 Iteration 9 RMS(Cart)= 0.00001460 RMS(Int)= 0.02812703 Iteration 10 RMS(Cart)= 0.00001451 RMS(Int)= 0.02811317 Iteration 11 RMS(Cart)= 0.00001442 RMS(Int)= 0.02809939 Iteration 12 RMS(Cart)= 0.00001434 RMS(Int)= 0.02808569 Iteration 13 RMS(Cart)= 0.00001426 RMS(Int)= 0.02807206 Iteration 14 RMS(Cart)= 0.00001417 RMS(Int)= 0.02805852 Iteration 15 RMS(Cart)= 0.00001409 RMS(Int)= 0.02804506 Iteration 16 RMS(Cart)= 0.00001401 RMS(Int)= 0.02803167 Iteration 17 RMS(Cart)= 0.00001393 RMS(Int)= 0.02801836 Iteration 18 RMS(Cart)= 0.00001384 RMS(Int)= 0.02800513 Iteration 19 RMS(Cart)= 0.00001376 RMS(Int)= 0.02799197 Iteration 20 RMS(Cart)= 0.00001368 RMS(Int)= 0.02797889 Iteration 21 RMS(Cart)= 0.00001361 RMS(Int)= 0.02796589 Iteration 22 RMS(Cart)= 0.00001353 RMS(Int)= 0.02795295 Iteration 23 RMS(Cart)= 0.00001345 RMS(Int)= 0.02794009 Iteration 24 RMS(Cart)= 0.00001337 RMS(Int)= 0.02792731 Iteration 25 RMS(Cart)= 0.00001330 RMS(Int)= 0.02791460 Iteration 26 RMS(Cart)= 0.00001322 RMS(Int)= 0.02790195 Iteration 27 RMS(Cart)= 0.00001314 RMS(Int)= 0.02788938 Iteration 28 RMS(Cart)= 0.00001307 RMS(Int)= 0.02787689 Iteration 29 RMS(Cart)= 0.00001299 RMS(Int)= 0.02786446 Iteration 30 RMS(Cart)= 0.00001292 RMS(Int)= 0.02785210 Iteration 31 RMS(Cart)= 0.00001285 RMS(Int)= 0.02783980 Iteration 32 RMS(Cart)= 0.00001278 RMS(Int)= 0.02782758 Iteration 33 RMS(Cart)= 0.00001270 RMS(Int)= 0.02781542 Iteration 34 RMS(Cart)= 0.00001263 RMS(Int)= 0.02780334 Iteration 35 RMS(Cart)= 0.00001256 RMS(Int)= 0.02779131 Iteration 36 RMS(Cart)= 0.00001249 RMS(Int)= 0.02777936 Iteration 37 RMS(Cart)= 0.00001242 RMS(Int)= 0.02776746 Iteration 38 RMS(Cart)= 0.00001235 RMS(Int)= 0.02775563 Iteration 39 RMS(Cart)= 0.00001229 RMS(Int)= 0.02774387 Iteration 40 RMS(Cart)= 0.00001222 RMS(Int)= 0.02773217 Iteration 41 RMS(Cart)= 0.00001215 RMS(Int)= 0.02772053 Iteration 42 RMS(Cart)= 0.00001208 RMS(Int)= 0.02770895 Iteration 43 RMS(Cart)= 0.00001202 RMS(Int)= 0.02769743 Iteration 44 RMS(Cart)= 0.00001195 RMS(Int)= 0.02768597 Iteration 45 RMS(Cart)= 0.00001189 RMS(Int)= 0.02767457 Iteration 46 RMS(Cart)= 0.00001182 RMS(Int)= 0.02766323 Iteration 47 RMS(Cart)= 0.00001176 RMS(Int)= 0.02765195 Iteration 48 RMS(Cart)= 0.00001169 RMS(Int)= 0.02764072 Iteration 49 RMS(Cart)= 0.00001160 RMS(Int)= 0.02762958 Iteration 50 RMS(Cart)= 0.00001154 RMS(Int)= 0.02761850 Iteration 51 RMS(Cart)= 0.00001147 RMS(Int)= 0.02760747 Iteration 52 RMS(Cart)= 0.00001141 RMS(Int)= 0.02759649 Iteration 53 RMS(Cart)= 0.00001135 RMS(Int)= 0.02758557 Iteration 54 RMS(Cart)= 0.00001128 RMS(Int)= 0.02757470 Iteration 55 RMS(Cart)= 0.00001122 RMS(Int)= 0.02756387 Iteration 56 RMS(Cart)= 0.00001116 RMS(Int)= 0.02755309 Iteration 57 RMS(Cart)= 0.00001110 RMS(Int)= 0.02754234 Iteration 58 RMS(Cart)= 0.00001104 RMS(Int)= 0.02753163 Iteration 59 RMS(Cart)= 0.00001098 RMS(Int)= 0.02752093 Iteration 60 RMS(Cart)= 0.00001092 RMS(Int)= 0.02751023 Iteration 61 RMS(Cart)= 0.00001086 RMS(Int)= 0.02749948 Iteration 62 RMS(Cart)= 0.00001080 RMS(Int)= 0.02748856 Iteration 63 RMS(Cart)= 0.00001074 RMS(Int)= 0.02747679 Iteration 64 RMS(Cart)= 0.00001069 RMS(Int)= 0.34716096 Iteration 65 RMS(Cart)= 0.02663079 RMS(Int)= 0.34599656 Iteration 66 RMS(Cart)= 0.00106819 RMS(Int)= 0.32367981 Iteration 67 RMS(Cart)= 0.00084352 RMS(Int)= 0.30120763 Iteration 68 RMS(Cart)= 0.00093969 RMS(Int)= 0.27891967 Iteration 69 RMS(Cart)= 0.00100751 RMS(Int)= 0.25726677 Iteration 70 RMS(Cart)= 0.00096813 RMS(Int)= 0.23693635 Iteration 71 RMS(Cart)= 0.00081446 RMS(Int)= 0.21947673 Iteration 72 RMS(Cart)= 0.00055111 RMS(Int)= 0.20781882 Iteration 73 RMS(Cart)= 0.00026249 RMS(Int)= 0.20276347 Iteration 74 RMS(Cart)= 0.00014649 RMS(Int)= 0.20004565 Iteration 75 RMS(Cart)= 0.00011561 RMS(Int)= 0.19789292 Iteration 76 RMS(Cart)= 0.00010298 RMS(Int)= 0.19595102 Iteration 77 RMS(Cart)= 0.00009619 RMS(Int)= 0.19410909 Iteration 78 RMS(Cart)= 0.00009195 RMS(Int)= 0.19231794 Iteration 79 RMS(Cart)= 0.00008908 RMS(Int)= 0.19054925 Iteration 80 RMS(Cart)= 0.00008708 RMS(Int)= 0.18878201 Iteration 81 RMS(Cart)= 0.00008568 RMS(Int)= 0.18699574 Iteration 82 RMS(Cart)= 0.00008476 RMS(Int)= 0.18516392 Iteration 83 RMS(Cart)= 0.00008431 RMS(Int)= 0.18324178 Iteration 84 RMS(Cart)= 0.00008439 RMS(Int)= 0.18112859 Iteration 85 RMS(Cart)= 0.00008525 RMS(Int)= 0.17846936 Iteration 86 RMS(Cart)= 0.00008823 RMS(Int)= 0.16792532 Iteration 87 RMS(Cart)= 0.00011736 RMS(Int)= 0.18719621 Iteration 88 RMS(Cart)= 0.00026158 RMS(Int)= 0.16718582 Iteration 89 RMS(Cart)= 0.00012963 RMS(Int)= 0.15929400 Iteration 90 RMS(Cart)= 0.00014859 RMS(Int)= 0.19567859 Iteration 91 RMS(Cart)= 0.00023521 RMS(Int)= 0.15816519 Iteration 92 RMS(Cart)= 0.00015839 RMS(Int)= 0.19323348 Iteration 93 RMS(Cart)= 0.00023760 RMS(Int)= 0.16177639 Iteration 94 RMS(Cart)= 0.00015091 RMS(Int)= 0.15543963 Iteration 95 RMS(Cart)= 0.00016343 RMS(Int)= 0.19934772 Iteration 96 RMS(Cart)= 0.00022343 RMS(Int)= 0.15434866 Iteration 97 RMS(Cart)= 0.00017158 RMS(Int)= 0.19872937 Iteration 98 RMS(Cart)= 0.00022177 RMS(Int)= 0.15597876 Iteration 99 RMS(Cart)= 0.00016895 RMS(Int)= 0.18349372 Iteration100 RMS(Cart)= 0.00026662 RMS(Int)= 0.17174146 New curvilinear step not converged. ITry= 2 IFail=1 DXMaxC= 1.15D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00294913 RMS(Int)= 0.02615582 New curvilinear step failed, DQL= 4.44D+00 SP=-7.54D-04. ITry= 3 IFail=1 DXMaxC= 1.87D-02 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00258360 RMS(Int)= 0.02350893 Iteration 2 RMS(Cart)= 0.00075272 RMS(Int)= 0.02259660 New curvilinear step failed, DQL= 4.44D+00 SP=-8.78D-03. ITry= 4 IFail=1 DXMaxC= 2.11D-02 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00221911 RMS(Int)= 0.02056067 Iteration 2 RMS(Cart)= 0.00058689 RMS(Int)= 0.01989407 Iteration 3 RMS(Cart)= 0.00054333 RMS(Int)= 0.01924870 New curvilinear step failed, DQL= 4.44D+00 SP=-1.60D-02. ITry= 5 IFail=1 DXMaxC= 2.10D-02 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00185630 RMS(Int)= 0.01744257 Iteration 2 RMS(Cart)= 0.00042380 RMS(Int)= 0.01697501 Iteration 3 RMS(Cart)= 0.00039899 RMS(Int)= 0.01653107 Iteration 4 RMS(Cart)= 0.00037597 RMS(Int)= 0.01610686 New curvilinear step failed, DQL= 4.44D+00 SP=-2.26D-02. ITry= 6 IFail=1 DXMaxC= 1.89D-02 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00149636 RMS(Int)= 0.01422489 Iteration 2 RMS(Cart)= 0.00027998 RMS(Int)= 0.01392017 Iteration 3 RMS(Cart)= 0.00026721 RMS(Int)= 0.01362888 Iteration 4 RMS(Cart)= 0.00025530 RMS(Int)= 0.01335000 Iteration 5 RMS(Cart)= 0.00024416 RMS(Int)= 0.01308260 Iteration 6 RMS(Cart)= 0.00023372 RMS(Int)= 0.01282576 Iteration 7 RMS(Cart)= 0.00022387 RMS(Int)= 0.01257861 Iteration 8 RMS(Cart)= 0.00021459 RMS(Int)= 0.01234015 Iteration 9 RMS(Cart)= 0.00020578 RMS(Int)= 0.01210922 New curvilinear step failed, DQL= 4.44D+00 SP=-3.04D-02. ITry= 7 IFail=1 DXMaxC= 2.08D-02 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00114202 RMS(Int)= 0.01095285 Iteration 2 RMS(Cart)= 0.00016340 RMS(Int)= 0.01077614 Iteration 3 RMS(Cart)= 0.00015790 RMS(Int)= 0.01060534 Iteration 4 RMS(Cart)= 0.00015265 RMS(Int)= 0.01044017 Iteration 5 RMS(Cart)= 0.00014769 RMS(Int)= 0.01028034 Iteration 6 RMS(Cart)= 0.00014296 RMS(Int)= 0.01012557 Iteration 7 RMS(Cart)= 0.00013847 RMS(Int)= 0.00997562 Iteration 8 RMS(Cart)= 0.00013419 RMS(Int)= 0.00983025 Iteration 9 RMS(Cart)= 0.00013011 RMS(Int)= 0.00968924 Iteration 10 RMS(Cart)= 0.00012621 RMS(Int)= 0.00955240 Iteration 11 RMS(Cart)= 0.00012249 RMS(Int)= 0.00941951 Iteration 12 RMS(Cart)= 0.00011893 RMS(Int)= 0.00929041 Iteration 13 RMS(Cart)= 0.00011553 RMS(Int)= 0.00916492 Iteration 14 RMS(Cart)= 0.00011226 RMS(Int)= 0.00904286 Iteration 15 RMS(Cart)= 0.00010914 RMS(Int)= 0.00892410 Iteration 16 RMS(Cart)= 0.00010614 RMS(Int)= 0.00880847 Iteration 17 RMS(Cart)= 0.00010326 RMS(Int)= 0.00869583 Iteration 18 RMS(Cart)= 0.00010049 RMS(Int)= 0.00858604 Iteration 19 RMS(Cart)= 0.00009783 RMS(Int)= 0.00847894 Iteration 20 RMS(Cart)= 0.00009526 RMS(Int)= 0.00837441 New curvilinear step failed, DQL= 4.44D+00 SP=-3.80D-02. ITry= 8 IFail=1 DXMaxC= 2.06D-02 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00080078 RMS(Int)= 0.00767118 Iteration 2 RMS(Cart)= 0.00007814 RMS(Int)= 0.00758752 Iteration 3 RMS(Cart)= 0.00007637 RMS(Int)= 0.00750574 Iteration 4 RMS(Cart)= 0.00007467 RMS(Int)= 0.00742579 Iteration 5 RMS(Cart)= 0.00007303 RMS(Int)= 0.00734760 Iteration 6 RMS(Cart)= 0.00007144 RMS(Int)= 0.00727111 Iteration 7 RMS(Cart)= 0.00006990 RMS(Int)= 0.00719626 Iteration 8 RMS(Cart)= 0.00006841 RMS(Int)= 0.00712300 Iteration 9 RMS(Cart)= 0.00006697 RMS(Int)= 0.00705128 Iteration 10 RMS(Cart)= 0.00006558 RMS(Int)= 0.00698105 Iteration 11 RMS(Cart)= 0.00006423 RMS(Int)= 0.00691226 Iteration 12 RMS(Cart)= 0.00006293 RMS(Int)= 0.00684487 Iteration 13 RMS(Cart)= 0.00006166 RMS(Int)= 0.00677883 Iteration 14 RMS(Cart)= 0.00006044 RMS(Int)= 0.00671410 Iteration 15 RMS(Cart)= 0.00005925 RMS(Int)= 0.00665064 Iteration 16 RMS(Cart)= 0.00005810 RMS(Int)= 0.00658842 Iteration 17 RMS(Cart)= 0.00005698 RMS(Int)= 0.00652740 Iteration 18 RMS(Cart)= 0.00005589 RMS(Int)= 0.00646753 Iteration 19 RMS(Cart)= 0.00005484 RMS(Int)= 0.00640880 Iteration 20 RMS(Cart)= 0.00005381 RMS(Int)= 0.00635116 Iteration 21 RMS(Cart)= 0.00005282 RMS(Int)= 0.00629458 Iteration 22 RMS(Cart)= 0.00005185 RMS(Int)= 0.00623904 Iteration 23 RMS(Cart)= 0.00005091 RMS(Int)= 0.00618450 Iteration 24 RMS(Cart)= 0.00005000 RMS(Int)= 0.00613094 Iteration 25 RMS(Cart)= 0.00004911 RMS(Int)= 0.00607834 Iteration 26 RMS(Cart)= 0.00004824 RMS(Int)= 0.00602666 Iteration 27 RMS(Cart)= 0.00004740 RMS(Int)= 0.00597588 Iteration 28 RMS(Cart)= 0.00004658 RMS(Int)= 0.00592597 Iteration 29 RMS(Cart)= 0.00004578 RMS(Int)= 0.00587692 Iteration 30 RMS(Cart)= 0.00004500 RMS(Int)= 0.00582870 Iteration 31 RMS(Cart)= 0.00004425 RMS(Int)= 0.00578129 Iteration 32 RMS(Cart)= 0.00004351 RMS(Int)= 0.00573468 Iteration 33 RMS(Cart)= 0.00004279 RMS(Int)= 0.00568882 Iteration 34 RMS(Cart)= 0.00004209 RMS(Int)= 0.00564372 Iteration 35 RMS(Cart)= 0.00004140 RMS(Int)= 0.00559935 Iteration 36 RMS(Cart)= 0.00004074 RMS(Int)= 0.00555570 Iteration 37 RMS(Cart)= 0.00004009 RMS(Int)= 0.00551274 Iteration 38 RMS(Cart)= 0.00003945 RMS(Int)= 0.00547046 Iteration 39 RMS(Cart)= 0.00003883 RMS(Int)= 0.00542884 Iteration 40 RMS(Cart)= 0.00003823 RMS(Int)= 0.00538786 Iteration 41 RMS(Cart)= 0.00003763 RMS(Int)= 0.00534752 Iteration 42 RMS(Cart)= 0.00003706 RMS(Int)= 0.00530780 Iteration 43 RMS(Cart)= 0.00003649 RMS(Int)= 0.00526868 Iteration 44 RMS(Cart)= 0.00003594 RMS(Int)= 0.00523014 Iteration 45 RMS(Cart)= 0.00003541 RMS(Int)= 0.00519218 Iteration 46 RMS(Cart)= 0.00003488 RMS(Int)= 0.00515479 Iteration 47 RMS(Cart)= 0.00003437 RMS(Int)= 0.00511794 Iteration 48 RMS(Cart)= 0.00003386 RMS(Int)= 0.00508163 Iteration 49 RMS(Cart)= 0.00003337 RMS(Int)= 0.00504584 Iteration 50 RMS(Cart)= 0.00003289 RMS(Int)= 0.00501057 Iteration 51 RMS(Cart)= 0.00003242 RMS(Int)= 0.00497579 Iteration 52 RMS(Cart)= 0.00003196 RMS(Int)= 0.00494151 Iteration 53 RMS(Cart)= 0.00003151 RMS(Int)= 0.00490771 Iteration 54 RMS(Cart)= 0.00003107 RMS(Int)= 0.00487438 Iteration 55 RMS(Cart)= 0.00003064 RMS(Int)= 0.00484151 Iteration 56 RMS(Cart)= 0.00003021 RMS(Int)= 0.00480909 Iteration 57 RMS(Cart)= 0.00002980 RMS(Int)= 0.00477712 Iteration 58 RMS(Cart)= 0.00002940 RMS(Int)= 0.00474557 Iteration 59 RMS(Cart)= 0.00002900 RMS(Int)= 0.00471445 Iteration 60 RMS(Cart)= 0.00002861 RMS(Int)= 0.00468374 Iteration 61 RMS(Cart)= 0.00002823 RMS(Int)= 0.00465343 Iteration 62 RMS(Cart)= 0.00002786 RMS(Int)= 0.00462353 Iteration 63 RMS(Cart)= 0.00002749 RMS(Int)= 0.00459401 Iteration 64 RMS(Cart)= 0.00002713 RMS(Int)= 0.00456487 Iteration 65 RMS(Cart)= 0.00002678 RMS(Int)= 0.00453611 Iteration 66 RMS(Cart)= 0.00002643 RMS(Int)= 0.00450771 Iteration 67 RMS(Cart)= 0.00002609 RMS(Int)= 0.00447968 Iteration 68 RMS(Cart)= 0.00002576 RMS(Int)= 0.00445199 Iteration 69 RMS(Cart)= 0.00002544 RMS(Int)= 0.00442465 Iteration 70 RMS(Cart)= 0.00002512 RMS(Int)= 0.00439765 Iteration 71 RMS(Cart)= 0.00002480 RMS(Int)= 0.00437098 Iteration 72 RMS(Cart)= 0.00002450 RMS(Int)= 0.00434463 Iteration 73 RMS(Cart)= 0.00002419 RMS(Int)= 0.00431860 Iteration 74 RMS(Cart)= 0.00002390 RMS(Int)= 0.00429288 Iteration 75 RMS(Cart)= 0.00002361 RMS(Int)= 0.00426747 New curvilinear step failed, DQL= 4.44D+00 SP=-4.66D-02. ITry= 9 IFail=1 DXMaxC= 2.13D-02 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00082167 RMS(Int)= 0.00414769 Iteration 2 RMS(Cart)= 0.00084995 RMS(Int)= 0.00327461 Iteration 3 RMS(Cart)= 0.00089215 RMS(Int)= 0.00235886 Iteration 4 RMS(Cart)= 0.00095577 RMS(Int)= 0.00138427 Iteration 5 RMS(Cart)= 0.00102175 RMS(Int)= 0.00041978 Iteration 6 RMS(Cart)= 0.00040771 RMS(Int)= 0.00008068 Iteration 7 RMS(Cart)= 0.00003849 RMS(Int)= 0.00003550 Iteration 8 RMS(Cart)= 0.00000192 RMS(Int)= 0.00003545 Iteration 9 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003545 ITry=10 IFail=0 DXMaxC= 1.88D-02 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.46708 0.05341 -0.00013 0.10088 0.00990 2.47698 R2 2.81255 0.00289 0.00089 0.01697 0.00257 2.81512 R3 2.03974 0.00661 0.00099 0.02124 0.00312 2.04285 R4 2.80639 0.01447 0.00040 0.04782 0.00515 2.81153 R5 2.03716 0.00166 -0.00206 -0.00919 -0.00298 2.03417 R6 2.92030 0.00932 0.00558 0.04184 0.00973 2.93003 R7 2.92262 -0.00068 -0.00235 -0.08582 -0.01092 2.91171 R8 2.11355 -0.00067 0.00074 0.00706 0.00144 2.11499 R9 3.00281 0.00899 0.00644 0.07110 0.01360 3.01640 R10 2.99107 0.02236 -0.01320 0.08143 -0.00504 2.98604 R11 2.52388 -0.04621 -0.00350 -0.02687 -0.00619 2.51769 R12 2.89255 0.02104 0.00019 -0.01768 -0.00156 2.89099 R13 2.75256 0.00049 0.00078 0.00261 0.00105 2.75361 R14 2.09209 0.00036 0.00080 0.00512 0.00131 2.09340 R15 2.72608 0.00742 -0.00011 0.02507 0.00239 2.72847 R16 2.07195 0.00440 0.00049 0.02132 0.00262 2.07457 R17 2.90572 0.00960 0.00029 -0.03437 -0.00311 2.90261 R18 2.10213 -0.00278 -0.00058 -0.00892 -0.00147 2.10066 R19 2.08778 -0.00205 -0.00048 -0.00610 -0.00109 2.08669 R20 2.03456 0.01392 -0.00151 0.03865 0.00235 2.03691 R21 2.09911 -0.00101 -0.00036 -0.00701 -0.00106 2.09804 R22 2.70559 0.00671 -0.00092 -0.01072 -0.00198 2.70361 R23 2.69134 0.00698 -0.00089 0.00841 -0.00004 2.69130 R24 2.07608 0.00047 0.00044 0.00173 0.00061 2.07669 R25 2.08396 0.00002 0.00003 -0.00187 -0.00016 2.08380 A1 2.07091 -0.00544 0.00184 -0.02908 -0.00108 2.06983 A2 2.14736 0.00582 0.00072 0.04017 0.00473 2.15208 A3 2.06240 -0.00023 -0.00243 -0.00898 -0.00333 2.05906 A4 1.97144 0.00078 -0.00194 0.00716 -0.00126 1.97019 A5 2.19932 0.00110 0.00087 -0.00148 0.00072 2.20004 A6 2.11235 -0.00186 0.00112 -0.00566 0.00056 2.11291 A7 1.88612 -0.00408 0.00093 -0.01478 -0.00051 1.88562 A8 1.92143 -0.00146 -0.00360 -0.00307 -0.00390 1.91753 A9 1.92339 0.00242 0.00037 0.00735 0.00105 1.92444 A10 1.90495 -0.00182 0.00300 0.02820 0.00580 1.91075 A11 1.86792 0.00486 -0.00090 0.01782 0.00090 1.86882 A12 1.95785 0.00002 0.00039 -0.03413 -0.00305 1.95481 A13 1.73520 -0.00012 0.00007 -0.01905 -0.00181 1.73339 A14 1.78986 -0.00142 -0.00341 -0.00729 -0.00417 1.78569 A15 3.13006 0.00556 -0.00001 0.10305 0.01030 3.14036 A16 1.95132 -0.00756 0.00327 -0.02862 0.00037 1.95169 A17 1.41519 -0.00413 -0.00007 -0.05823 -0.00603 1.40916 A18 1.34126 0.00650 0.00339 0.10195 0.01353 1.35479 A19 1.96802 0.00392 0.00004 0.01738 0.00178 1.96980 A20 1.90648 -0.00286 0.00084 -0.04221 -0.00335 1.90313 A21 1.94483 -0.00275 0.00046 -0.01160 -0.00075 1.94408 A22 1.85011 -0.00344 -0.00095 -0.01522 -0.00252 1.84759 A23 1.94605 0.00409 0.00095 0.06556 0.00751 1.95356 A24 1.84099 0.00058 -0.00150 -0.01979 -0.00348 1.83752 A25 1.86393 0.00392 -0.00159 0.00129 -0.00150 1.86243 A26 1.92601 -0.00367 0.00263 -0.01932 0.00071 1.92671 A27 1.93833 0.00105 -0.00015 0.03847 0.00372 1.94205 A28 1.82227 0.00108 0.00040 0.03241 0.00364 1.82591 A29 2.06676 -0.00291 0.00045 -0.03812 -0.00336 2.06341 A30 1.84144 0.00007 -0.00137 -0.01649 -0.00302 1.83842 A31 1.87117 0.00661 0.00010 0.02075 0.00219 1.87336 A32 1.89640 -0.00214 -0.00078 -0.00858 -0.00162 1.89477 A33 1.94618 -0.00220 0.00001 0.00352 0.00032 1.94650 A34 1.94297 -0.00316 -0.00046 -0.01690 -0.00221 1.94077 A35 1.93249 -0.00008 0.00084 0.01149 0.00203 1.93452 A36 1.87514 0.00078 0.00025 -0.01091 -0.00083 1.87431 A37 1.95567 0.00476 0.00180 0.01828 0.00358 1.95924 A38 1.91743 0.00080 -0.00259 0.01077 -0.00152 1.91591 A39 1.80741 0.00059 0.00321 0.02493 0.00571 1.81312 A40 1.95390 -0.00529 -0.00275 -0.03912 -0.00669 1.94721 A41 1.94618 -0.00050 -0.00040 0.00014 -0.00049 1.94568 A42 1.87633 -0.00004 0.00126 -0.01096 0.00018 1.87651 A43 1.91094 0.00265 0.00094 0.00990 0.00192 1.91286 A44 1.93614 -0.00341 0.00068 -0.03578 -0.00294 1.93320 A45 1.87806 0.00339 -0.00027 0.01553 0.00128 1.87933 A46 1.91783 -0.00177 -0.00066 -0.02498 -0.00316 1.91467 A47 1.87071 -0.00031 -0.00061 -0.00757 -0.00136 1.86934 A48 1.87442 0.00009 0.00155 0.00993 0.00254 1.87695 A49 1.90451 -0.00075 -0.00016 0.00550 0.00040 1.90491 A50 2.01427 -0.00033 0.00012 0.00289 0.00039 2.01466 D1 0.02788 -0.00067 -0.00168 0.02068 0.00043 0.02831 D2 -3.12722 0.00060 0.00053 0.02296 0.00287 -3.12435 D3 -3.03595 -0.00300 -0.00332 -0.01129 -0.00446 -3.04041 D4 0.09214 -0.00173 -0.00110 -0.00902 -0.00201 0.09013 D5 -1.03419 0.00194 0.00130 -0.01483 -0.00016 -1.03434 D6 0.97296 -0.00655 0.00383 -0.05353 -0.00153 0.97144 D7 1.40306 -0.00044 0.00038 0.16331 0.01672 1.41978 D8 2.03346 0.00444 0.00303 0.01786 0.00483 2.03828 D9 -2.24258 -0.00405 0.00556 -0.02084 0.00346 -2.23912 D10 -1.81248 0.00206 0.00211 0.19600 0.02170 -1.79078 D11 1.04157 -0.00272 0.00285 -0.00349 0.00250 1.04406 D12 -1.03747 0.00277 0.00069 -0.02700 -0.00197 -1.03944 D13 3.07709 0.00209 0.00250 0.01342 0.00386 3.08095 D14 -2.08728 -0.00394 0.00076 -0.00566 0.00019 -2.08709 D15 2.11687 0.00155 -0.00140 -0.02918 -0.00428 2.11258 D16 -0.05175 0.00087 0.00041 0.01125 0.00155 -0.05021 D17 -0.90286 0.00115 -0.00190 -0.00189 -0.00213 -0.90498 D18 -2.87340 -0.00041 -0.00283 -0.03118 -0.00594 -2.87934 D19 1.37404 0.00113 -0.00267 -0.02234 -0.00492 1.36911 D20 1.18659 -0.00405 -0.00398 0.00194 -0.00379 1.18281 D21 -0.78395 -0.00561 -0.00490 -0.02735 -0.00760 -0.79155 D22 -2.81970 -0.00406 -0.00474 -0.01851 -0.00659 -2.82628 D23 -2.97405 -0.00217 -0.00234 -0.01236 -0.00358 -2.97763 D24 1.33860 -0.00373 -0.00327 -0.04165 -0.00740 1.33120 D25 -0.69715 -0.00219 -0.00311 -0.03281 -0.00638 -0.70353 D26 0.86402 -0.00100 0.00226 0.01419 0.00371 0.86774 D27 2.96580 -0.00218 0.00133 0.00113 0.00143 2.96723 D28 -1.25390 -0.00387 0.00115 -0.01558 -0.00042 -1.25432 D29 -1.20348 0.00593 0.00135 0.01698 0.00315 -1.20033 D30 0.89830 0.00476 0.00042 0.00392 0.00087 0.89917 D31 2.96179 0.00306 0.00024 -0.01279 -0.00098 2.96081 D32 3.01260 0.00106 0.00033 -0.00254 0.00014 3.01273 D33 -1.16882 -0.00011 -0.00060 -0.01560 -0.00214 -1.17096 D34 0.89467 -0.00181 -0.00078 -0.03231 -0.00399 0.89068 D35 1.04255 0.00492 -0.00130 0.03540 0.00221 1.04476 D36 3.09474 0.00116 -0.00191 -0.00058 -0.00203 3.09271 D37 -1.16134 -0.00148 -0.00297 -0.05717 -0.00873 -1.17007 D38 -0.83673 0.00885 0.00147 0.06119 0.00761 -0.82912 D39 1.21545 0.00509 0.00086 0.02521 0.00337 1.21883 D40 -3.04062 0.00245 -0.00020 -0.03138 -0.00333 -3.04395 D41 -2.09149 0.00130 -0.00129 -0.03366 -0.00455 -2.09604 D42 -0.03930 -0.00246 -0.00190 -0.06963 -0.00879 -0.04809 D43 1.98781 -0.00509 -0.00296 -0.12623 -0.01549 1.97232 D44 -1.02428 -0.00146 -0.00162 0.00457 -0.00112 -1.02540 D45 3.07535 0.00136 0.00263 0.03410 0.00613 3.08148 D46 1.07541 0.00076 0.00060 0.02938 0.00367 1.07908 D47 0.81954 -0.00487 -0.00193 -0.03026 -0.00502 0.81452 D48 -1.36402 -0.00205 0.00233 -0.00073 0.00222 -1.36179 D49 2.91923 -0.00266 0.00029 -0.00545 -0.00023 2.91900 D50 2.12225 -0.00378 -0.00166 -0.03733 -0.00551 2.11674 D51 -0.06131 -0.00096 0.00260 -0.00781 0.00174 -0.05957 D52 -2.06125 -0.00156 0.00056 -0.01252 -0.00072 -2.06197 D53 -0.13362 -0.00052 0.00064 -0.00442 0.00021 -0.13341 D54 1.90688 -0.00245 0.00311 -0.01056 0.00205 1.90893 D55 -2.33554 -0.00321 0.00193 -0.02905 -0.00098 -2.33652 D56 -2.21875 0.00298 0.00020 0.04718 0.00492 -2.21383 D57 -0.17825 0.00105 0.00267 0.04104 0.00677 -0.17148 D58 1.86251 0.00029 0.00149 0.02255 0.00373 1.86624 D59 2.06962 0.00221 0.00204 0.04683 0.00676 2.07637 D60 -2.17307 0.00028 0.00451 0.04069 0.00861 -2.16446 D61 -0.13231 -0.00047 0.00333 0.02220 0.00557 -0.12674 D62 -2.05168 -0.00196 -0.00133 -0.03276 -0.00461 -2.05629 D63 0.07337 -0.00088 -0.00137 -0.04429 -0.00580 0.06757 D64 2.13922 0.00245 -0.00147 0.01398 -0.00006 2.13916 D65 2.22310 0.00194 -0.00334 -0.01843 -0.00521 2.21789 D66 0.22601 -0.00151 -0.00287 -0.02820 -0.00571 0.22030 D67 -1.96496 0.00126 -0.00290 0.00743 -0.00217 -1.96713 D68 0.15413 -0.00070 0.00020 -0.01436 -0.00120 0.15293 D69 2.31744 -0.00005 -0.00399 -0.01600 -0.00558 2.31186 D70 -1.86278 -0.00412 -0.00461 -0.05713 -0.01031 -1.87309 D71 -1.91777 -0.00037 0.00135 -0.00711 0.00067 -1.91710 D72 0.24553 0.00028 -0.00284 -0.00875 -0.00371 0.24182 D73 2.34850 -0.00380 -0.00346 -0.04988 -0.00843 2.34006 D74 2.28064 0.00076 0.00078 0.01007 0.00182 2.28246 D75 -1.83923 0.00142 -0.00341 0.00843 -0.00256 -1.84179 D76 0.26373 -0.00266 -0.00403 -0.03270 -0.00728 0.25645 D77 0.06348 0.00011 -0.00048 0.02936 0.00248 0.06596 D78 2.09916 0.00119 0.00087 0.03655 0.00452 2.10368 D79 -1.98287 -0.00058 0.00017 0.01890 0.00206 -1.98080 D80 -0.18742 0.00066 0.00223 0.00427 0.00264 -0.18478 D81 -2.25130 0.00090 0.00232 0.02016 0.00434 -2.24696 D82 1.83681 0.00173 0.00128 0.00660 0.00193 1.83874 Item Value Threshold Converged? Maximum Force 0.053406 0.000450 NO RMS Force 0.007138 0.000300 NO Maximum Displacement 0.018772 0.001800 NO RMS Displacement 0.004989 0.001200 NO Predicted change in Energy=-1.886190D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.421003 -0.229592 0.265880 2 6 0 -3.573680 1.071255 0.215089 3 6 0 -2.285751 1.809287 0.315553 4 6 0 -2.048609 -0.779795 0.447564 5 6 0 -1.348558 -0.160500 -0.846380 6 6 0 -1.386347 1.368723 -0.868104 7 6 0 -1.588310 1.466623 1.646060 8 6 0 -1.571359 -0.064024 1.772992 9 8 0 0.062529 -0.523951 -0.843347 10 8 0 -0.018786 1.770304 -0.637467 11 6 0 0.862813 0.659727 -0.770409 12 1 0 -0.596009 -0.427614 2.052870 13 1 0 -2.292184 -0.416322 2.540404 14 1 0 -0.556445 1.879350 1.621269 15 1 0 -2.107083 1.926371 2.505614 16 1 0 -4.232084 -0.928699 0.117472 17 1 0 -4.507020 1.595680 0.102948 18 1 0 -2.459678 2.909298 0.204450 19 1 0 -0.821320 -1.271598 0.611668 20 1 0 -1.760702 -0.597813 -1.777009 21 1 0 -1.682133 1.867567 -1.800230 22 1 0 1.491997 0.626663 0.129978 23 1 0 1.407229 0.742539 -1.725760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.310761 0.000000 3 C 2.334159 1.487800 0.000000 4 C 1.489697 2.409621 2.603269 0.000000 5 C 2.353067 2.755922 2.471535 1.596211 0.000000 6 C 2.824952 2.458906 1.550506 2.604938 1.529844 7 C 2.853210 2.479050 1.540809 2.587405 2.986180 8 C 2.391649 2.779426 2.478664 1.580144 2.630600 9 O 3.667701 4.109378 3.507346 2.487733 1.457146 10 O 4.048544 3.721935 2.459451 3.435183 2.353709 11 C 4.496206 4.563226 3.523387 3.468726 2.359811 12 H 3.348602 3.806649 3.298064 2.193419 3.007213 13 H 2.546087 3.043387 3.146956 2.138087 3.525079 14 H 3.806627 3.425503 2.168017 3.267291 3.298139 15 H 3.375051 2.851077 2.200454 3.400341 4.020728 16 H 1.081031 2.107804 3.365118 2.213300 3.135899 17 H 2.130164 1.076438 2.241621 3.435902 3.736479 18 H 3.283375 2.149306 1.119204 3.719878 3.429649 19 H 2.822002 3.636168 3.424047 1.332306 1.907464 20 H 2.658116 3.168774 3.232433 2.250496 1.107779 21 H 3.419146 2.876382 2.200975 3.492193 2.265869 22 H 4.988910 5.085862 3.962880 3.822942 3.105102 23 H 5.312579 5.355783 4.352357 4.357024 3.030372 6 7 8 9 10 6 C 0.000000 7 C 2.524163 0.000000 8 C 3.010379 1.535994 0.000000 9 O 2.383710 3.589541 3.118710 0.000000 10 O 1.443844 2.787494 3.403756 2.304909 0.000000 11 C 2.360284 3.535309 3.594147 1.430688 1.424173 12 H 3.519027 2.176761 1.077885 2.971705 3.521639 13 H 3.952828 2.200175 1.110236 4.123837 4.477559 14 H 2.673285 1.111622 2.197674 3.497616 2.324404 15 H 3.494625 1.104231 2.187557 4.682610 3.776811 16 H 3.787839 3.881197 3.250826 4.419355 5.060280 17 H 3.276133 3.304045 3.763212 5.125338 4.552247 18 H 2.162356 2.217844 3.477079 4.387096 2.822072 19 H 3.079005 3.025904 1.835611 1.859364 3.384903 20 H 2.198524 4.001127 3.594897 2.049720 3.152904 21 H 1.097813 3.470803 4.063401 3.111082 2.031798 22 H 3.135552 3.534449 3.544107 2.077174 2.044346 23 H 2.988603 4.568011 4.665168 2.047161 2.067414 11 12 13 14 15 11 C 0.000000 12 H 3.358776 0.000000 13 H 4.698230 1.764887 0.000000 14 H 3.036757 2.347324 3.021210 0.000000 15 H 4.599673 2.833649 2.350251 1.785709 0.000000 16 H 5.410121 4.149445 3.145845 4.863832 4.286056 17 H 5.520313 4.815799 3.859383 4.241793 3.412016 18 H 4.129148 4.245574 4.067491 2.586593 2.527019 19 H 2.911435 1.685271 2.571957 3.319326 3.932839 20 H 3.078552 4.006676 4.353787 4.374341 4.983206 21 H 2.999359 4.614532 4.942612 3.601939 4.327162 22 H 1.098937 3.028000 4.606300 2.826533 4.504027 23 H 1.102698 4.433991 5.764440 4.043632 5.626400 16 17 18 19 20 16 H 0.000000 17 H 2.539348 0.000000 18 H 4.228381 2.434646 0.000000 19 H 3.463397 4.697282 4.508873 0.000000 20 H 3.131497 3.985964 4.088346 2.653714 0.000000 21 H 4.242516 3.417015 2.389251 4.051247 2.466741 22 H 5.931645 6.076835 4.564177 3.030983 3.964340 23 H 6.163797 6.249029 4.834618 3.806146 3.440197 21 22 23 21 H 0.000000 22 H 3.916714 0.000000 23 H 3.288676 1.861284 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 -1.905653 0.833653 0.647429 2 6 0 -2.005716 -0.461403 0.823247 3 6 0 -0.877506 -1.216730 0.214829 4 6 0 -0.751890 1.359969 -0.134247 5 6 0 0.444402 0.798829 0.761240 6 6 0 0.438311 -0.726937 0.872703 7 6 0 -0.824831 -0.948051 -1.301459 8 6 0 -0.882844 0.574103 -1.498842 9 8 0 1.712257 1.147150 0.133156 10 8 0 1.578262 -1.153562 0.096051 11 6 0 2.417621 -0.046858 -0.218518 12 1 0 -0.127422 0.913232 -2.188889 13 1 0 -1.868016 0.895072 -1.897639 14 1 0 0.122201 -1.369614 -1.702855 15 1 0 -1.657382 -1.444747 -1.830116 16 1 0 -2.582367 1.547593 1.095731 17 1 0 -2.793449 -0.969958 1.351988 18 1 0 -0.973243 -2.307982 0.444221 19 1 0 0.279187 1.830330 -0.834733 20 1 0 0.467604 1.286234 1.755761 21 1 0 0.578605 -1.175595 1.864780 22 1 0 2.597586 -0.065220 -1.302464 23 1 0 3.321169 -0.087502 0.412269 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0360170 1.1677817 1.0750572 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.8480087186 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\WLT_exercise 2_exo product_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000986 -0.001581 -0.000767 Ang= -0.23 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.773112206184E-02 A.U. after 12 cycles NFock= 11 Conv=0.35D-08 -V/T= 1.0002 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 -0.016043601 -0.086403645 -0.002521805 2 6 -0.007467497 0.030643511 -0.003040840 3 6 0.007602616 0.039259882 0.000101836 4 6 0.085535734 0.048549328 -0.008020659 5 6 -0.008540566 -0.003208619 -0.012552914 6 6 -0.000192710 0.000534326 0.007180427 7 6 0.001089523 -0.001020680 0.000954083 8 6 -0.015708727 0.010293225 0.007387884 9 8 -0.003125521 -0.006687415 0.002192467 10 8 0.002028680 0.013947597 0.001063054 11 6 0.004850011 -0.000175470 -0.001484470 12 1 0.012323796 -0.002848555 0.005317249 13 1 0.003303568 0.002081988 0.002926315 14 1 -0.001789710 -0.000717706 0.001639464 15 1 0.000303046 0.000491739 -0.002047359 16 1 -0.003213336 -0.005178840 0.003471538 17 1 -0.001115410 0.002131076 -0.000064943 18 1 0.002521730 -0.000208323 0.005308692 19 1 -0.063550277 -0.034769297 -0.005616997 20 1 0.001025404 -0.004424318 0.002019141 21 1 -0.000899897 -0.001957156 -0.004909875 22 1 0.000189334 -0.001031972 0.000282130 23 1 0.000873808 0.000699326 0.000415584 ------------------------------------------------------------------- Cartesian Forces: Max 0.086403645 RMS 0.019673402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.046398282 RMS 0.006583126 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 -- RFO/linear search Update second derivatives using D2CorX and points 18 19 20 DE= -1.81D-03 DEPred=-1.89D-03 R= 9.60D-01 TightC=F SS= 1.41D+00 RLast= 6.25D-02 DXNew= 5.0454D+00 1.8762D-01 Trust test= 9.60D-01 RLast= 6.25D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 0 0 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00315 0.00414 0.00698 0.01208 0.01902 Eigenvalues --- 0.02288 0.02480 0.02747 0.03150 0.03342 Eigenvalues --- 0.03934 0.03988 0.04070 0.04242 0.04698 Eigenvalues --- 0.05013 0.05449 0.06199 0.06314 0.06767 Eigenvalues --- 0.07165 0.07245 0.07533 0.08135 0.08323 Eigenvalues --- 0.09054 0.09473 0.09664 0.10140 0.11262 Eigenvalues --- 0.11313 0.11673 0.12461 0.14302 0.15464 Eigenvalues --- 0.15956 0.18189 0.18830 0.19416 0.20309 Eigenvalues --- 0.22671 0.24149 0.25904 0.26410 0.27072 Eigenvalues --- 0.29547 0.30690 0.35142 0.35991 0.36895 Eigenvalues --- 0.36982 0.37119 0.37220 0.37242 0.37323 Eigenvalues --- 0.37583 0.38045 0.38458 0.39639 0.41296 Eigenvalues --- 0.42454 0.67119 4.10606 RFO step: Lambda=-6.39809479D-03 EMin= 3.14578283D-03 Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.00293580 RMS(Int)= 0.33670551 Iteration 2 RMS(Cart)= 0.02614528 RMS(Int)= 0.33188659 Iteration 3 RMS(Cart)= 0.00050733 RMS(Int)= 0.31052018 Iteration 4 RMS(Cart)= 0.00014840 RMS(Int)= 0.28875098 Iteration 5 RMS(Cart)= 0.00014732 RMS(Int)= 0.26920515 Iteration 6 RMS(Cart)= 0.00011622 RMS(Int)= 0.25442582 Iteration 7 RMS(Cart)= 0.00006653 RMS(Int)= 0.24644735 Iteration 8 RMS(Cart)= 0.00003178 RMS(Int)= 0.24287351 Iteration 9 RMS(Cart)= 0.00002160 RMS(Int)= 0.24044847 Iteration 10 RMS(Cart)= 0.00001821 RMS(Int)= 0.23838066 Iteration 11 RMS(Cart)= 0.00001653 RMS(Int)= 0.23646808 Iteration 12 RMS(Cart)= 0.00001552 RMS(Int)= 0.23463463 Iteration 13 RMS(Cart)= 0.00001483 RMS(Int)= 0.23284222 Iteration 14 RMS(Cart)= 0.00001433 RMS(Int)= 0.23106683 Iteration 15 RMS(Cart)= 0.00001395 RMS(Int)= 0.22928914 Iteration 16 RMS(Cart)= 0.00001365 RMS(Int)= 0.22748888 Iteration 17 RMS(Cart)= 0.00001343 RMS(Int)= 0.22563823 Iteration 18 RMS(Cart)= 0.00001332 RMS(Int)= 0.22368585 Iteration 19 RMS(Cart)= 0.00001318 RMS(Int)= 0.22152035 Iteration 20 RMS(Cart)= 0.00001815 RMS(Int)= 0.21716771 Iteration 21 RMS(Cart)= 0.00000641 RMS(Int)= 0.21511059 Iteration 22 RMS(Cart)= 0.00000235 RMS(Int)= 0.21278858 Iteration 23 RMS(Cart)= 0.00009103 RMS(Int)= 0.21010499 New curvilinear step failed, DQL= 4.12D+00 SP=-9.99D-01. ITry= 1 IFail=1 DXMaxC= 1.40D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F SLEqS3 Cycle: 691 Max:0.851835E-03 RMS:0.166450E-03 Conv:0.132973E-05 SLEqS3 Cycle: 691 Max:0.851835E-03 RMS:0.166450E-03 Conv:0.132973E-05 Iteration 1 RMS(Cart)= 0.00265857 RMS(Int)= 0.35422046 Iteration 2 RMS(Cart)= 0.02361741 RMS(Int)= 0.35022573 Iteration 3 RMS(Cart)= 0.00044784 RMS(Int)= 0.32905197 Iteration 4 RMS(Cart)= 0.00014427 RMS(Int)= 0.30669347 Iteration 5 RMS(Cart)= 0.00016055 RMS(Int)= 0.28537223 Iteration 6 RMS(Cart)= 0.00015292 RMS(Int)= 0.26652316 Iteration 7 RMS(Cart)= 0.00011485 RMS(Int)= 0.25282262 Iteration 8 RMS(Cart)= 0.00006193 RMS(Int)= 0.24598592 Iteration 9 RMS(Cart)= 0.00003084 RMS(Int)= 0.24275753 Iteration 10 RMS(Cart)= 0.00002223 RMS(Int)= 0.24042401 Iteration 11 RMS(Cart)= 0.00001906 RMS(Int)= 0.23839221 Iteration 12 RMS(Cart)= 0.00001744 RMS(Int)= 0.23649725 Iteration 13 RMS(Cart)= 0.00001644 RMS(Int)= 0.23467301 Iteration 14 RMS(Cart)= 0.00001574 RMS(Int)= 0.23288502 Iteration 15 RMS(Cart)= 0.00001523 RMS(Int)= 0.23111059 Iteration 16 RMS(Cart)= 0.00001484 RMS(Int)= 0.22933065 Iteration 17 RMS(Cart)= 0.00001453 RMS(Int)= 0.22752427 Iteration 18 RMS(Cart)= 0.00001431 RMS(Int)= 0.22566147 Iteration 19 RMS(Cart)= 0.00001425 RMS(Int)= 0.22368282 Iteration 20 RMS(Cart)= 0.00001407 RMS(Int)= 0.22145675 Iteration 21 RMS(Cart)= 0.00001732 RMS(Int)= 0.21732716 Iteration 22 RMS(Cart)= 0.00000795 RMS(Int)= 0.21523205 Iteration 23 RMS(Cart)= 0.00000239 RMS(Int)= 0.21291274 Iteration 24 RMS(Cart)= 0.00009270 RMS(Int)= 0.21025746 New curvilinear step failed, DQL= 3.80D+00 SP=-9.99D-01. ITry= 2 IFail=1 DXMaxC= 1.26D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00236736 RMS(Int)= 0.35448742 Iteration 2 RMS(Cart)= 0.00006877 RMS(Int)= 0.35447404 Iteration 3 RMS(Cart)= 0.00006811 RMS(Int)= 0.35446079 Iteration 4 RMS(Cart)= 0.00006746 RMS(Int)= 0.35444767 Iteration 5 RMS(Cart)= 0.00006682 RMS(Int)= 0.35443469 Iteration 6 RMS(Cart)= 0.00006619 RMS(Int)= 0.35442183 Iteration 7 RMS(Cart)= 0.00006557 RMS(Int)= 0.35440910 Iteration 8 RMS(Cart)= 0.00006496 RMS(Int)= 0.35439649 Iteration 9 RMS(Cart)= 0.00006435 RMS(Int)= 0.35438400 Iteration 10 RMS(Cart)= 0.00006376 RMS(Int)= 0.35437163 Iteration 11 RMS(Cart)= 0.00006318 RMS(Int)= 0.35435938 Iteration 12 RMS(Cart)= 0.00006261 RMS(Int)= 0.35434725 Iteration 13 RMS(Cart)= 0.00006204 RMS(Int)= 0.35433523 Iteration 14 RMS(Cart)= 0.00006149 RMS(Int)= 0.35432331 Iteration 15 RMS(Cart)= 0.00006094 RMS(Int)= 0.35431149 Iteration 16 RMS(Cart)= 0.00006040 RMS(Int)= 0.01739989 Iteration 17 RMS(Cart)= 0.00000798 RMS(Int)= 0.01739307 Iteration 18 RMS(Cart)= 0.00000877 RMS(Int)= 0.35429972 Iteration 19 RMS(Cart)= 0.00005974 RMS(Int)= 0.01733855 Iteration 20 RMS(Cart)= 0.00000718 RMS(Int)= 0.01733241 Iteration 21 RMS(Cart)= 0.00000716 RMS(Int)= 0.35428810 Iteration 22 RMS(Cart)= 0.00005911 RMS(Int)= 0.01727971 Iteration 23 RMS(Cart)= 0.00000634 RMS(Int)= 0.01727429 Iteration 24 RMS(Cart)= 0.00000632 RMS(Int)= 0.35427661 SLEqS3 Cycle: 691 Max:0.308501E-04 RMS:0.496808E-05 Conv:0.230716E-06 SLEqS3 Cycle: 691 Max:0.150075E-01 RMS:0.335863E-02 Conv:0.230716E-06 Iteration 25 RMS(Cart)= 0.02088061 RMS(Int)= 0.35087236 SLEqS3 Cycle: 691 Max:0.110670E-01 RMS:0.298737E-02 Conv:0.390408E-07 SLEqS3 Cycle: 691 Max:0.111337E-01 RMS:0.300506E-02 Conv:0.390408E-07 Iteration 26 RMS(Cart)= 0.00201305 RMS(Int)= 0.35044024 SLEqS3 Cycle: 691 Max:0.129238E-01 RMS:0.300637E-02 Conv:0.134855E-07 SLEqS3 Cycle: 691 Max:0.129041E-01 RMS:0.300733E-02 Conv:0.134855E-07 Iteration 27 RMS(Cart)= 0.00081705 RMS(Int)= 0.35035020 SLEqS3 Cycle: 691 Max:0.139627E-01 RMS:0.305015E-02 Conv:0.162995E-07 SLEqS3 Cycle: 691 Max:0.139504E-01 RMS:0.305019E-02 Conv:0.162995E-07 Iteration 28 RMS(Cart)= 0.00020310 RMS(Int)= 0.35033769 SLEqS3 Cycle: 691 Max:0.140373E-01 RMS:0.305752E-02 Conv:0.170014E-07 SLEqS3 Cycle: 691 Max:0.139597E-01 RMS:0.305739E-02 Conv:0.170014E-07 Iteration 29 RMS(Cart)= 0.00001037 RMS(Int)= 0.35033825 SLEqS3 Cycle: 691 Max:0.138644E-01 RMS:0.305472E-02 Conv:0.169644E-07 SLEqS3 Cycle: 691 Max:0.139555E-01 RMS:0.305471E-02 Conv:0.169644E-07 Iteration 30 RMS(Cart)= 0.00000004 RMS(Int)= 0.35033825 ITry= 3 IFail=0 DXMaxC= 1.17D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.47698 0.04594 0.01979 0.01802 0.03364 2.51061 R2 2.81512 0.00237 0.00514 -0.00079 0.00102 2.81614 R3 2.04285 0.00528 0.00623 0.00565 0.01086 2.05371 R4 2.81153 0.01277 0.01030 0.03297 0.03410 2.84563 R5 2.03417 0.00201 -0.00597 -0.00258 -0.00782 2.02635 R6 2.93003 0.00525 0.01947 -0.00093 0.01686 2.94689 R7 2.91171 0.00217 -0.02183 0.02438 -0.00128 2.91042 R8 2.11499 -0.00112 0.00288 0.00052 0.00341 2.11840 R9 3.01640 0.00631 0.02719 0.00836 0.03060 3.04700 R10 2.98604 0.02234 -0.01007 0.07336 0.05272 3.03876 R11 2.51769 -0.04640 -0.01238 -0.00248 -0.00184 2.51586 R12 2.89099 0.01966 -0.00313 0.00367 -0.00630 2.88468 R13 2.75361 0.00036 0.00209 0.00509 0.00572 2.75933 R14 2.09340 -0.00033 0.00262 0.00077 0.00331 2.09671 R15 2.72847 0.00619 0.00478 0.01229 0.01396 2.74243 R16 2.07457 0.00352 0.00524 0.01060 0.01383 2.08840 R17 2.90261 0.01008 -0.00623 -0.01587 -0.01115 2.89146 R18 2.10066 -0.00196 -0.00295 -0.00342 -0.00584 2.09482 R19 2.08669 -0.00153 -0.00218 -0.00124 -0.00306 2.08363 R20 2.03691 0.01349 0.00470 0.03203 0.03012 2.06703 R21 2.09804 -0.00078 -0.00213 -0.00514 -0.00615 2.09189 R22 2.70361 0.00734 -0.00395 0.01645 0.00936 2.71297 R23 2.69130 0.00711 -0.00008 0.01493 0.01161 2.70290 R24 2.07669 0.00037 0.00122 0.00185 0.00255 2.07924 R25 2.08380 0.00012 -0.00032 0.00012 -0.00029 2.08351 A1 2.06983 -0.00442 -0.00216 -0.02664 -0.02091 2.04892 A2 2.15208 0.00463 0.00946 0.01861 0.01064 2.16272 A3 2.05906 -0.00007 -0.00667 0.00807 0.00379 2.06285 A4 1.97019 0.00150 -0.00251 0.01688 0.01069 1.98088 A5 2.20004 0.00058 0.00144 -0.00139 0.00049 2.20053 A6 2.11291 -0.00207 0.00112 -0.01552 -0.01114 2.10177 A7 1.88562 -0.00448 -0.00101 0.00308 0.00120 1.88682 A8 1.91753 -0.00114 -0.00779 0.01166 0.00059 1.91812 A9 1.92444 0.00265 0.00211 0.00426 0.00557 1.93002 A10 1.91075 -0.00169 0.01160 -0.01282 0.00235 1.91310 A11 1.86882 0.00456 0.00179 0.01472 0.00927 1.87809 A12 1.95481 0.00001 -0.00609 -0.02035 -0.01825 1.93656 A13 1.73339 -0.00091 -0.00362 -0.01009 0.00035 1.73373 A14 1.78569 -0.00093 -0.00833 0.01800 -0.00795 1.77774 A15 3.14036 0.00485 0.02060 -0.00821 0.00123 3.14159 A16 1.95169 -0.00678 0.00074 -0.00266 -0.00155 1.95015 A17 1.40916 -0.00284 -0.01206 0.01642 -0.00130 1.40786 A18 1.35479 0.00530 0.02707 -0.02542 0.00906 1.36385 A19 1.96980 0.00359 0.00356 0.00374 0.00807 1.97787 A20 1.90313 -0.00282 -0.00670 -0.00237 -0.00977 1.89336 A21 1.94408 -0.00266 -0.00150 -0.03035 -0.02579 1.91829 A22 1.84759 -0.00276 -0.00503 -0.00180 -0.00589 1.84171 A23 1.95356 0.00350 0.01503 0.01501 0.02546 1.97902 A24 1.83752 0.00073 -0.00696 0.01803 0.00769 1.84521 A25 1.86243 0.00407 -0.00300 -0.00660 -0.00710 1.85533 A26 1.92671 -0.00364 0.00141 -0.00766 -0.00376 1.92295 A27 1.94205 0.00061 0.00743 0.01916 0.02112 1.96316 A28 1.82591 0.00105 0.00728 0.00429 0.01217 1.83808 A29 2.06341 -0.00289 -0.00672 -0.01427 -0.01998 2.04343 A30 1.83842 0.00037 -0.00603 0.00397 -0.00253 1.83589 A31 1.87336 0.00558 0.00439 -0.00455 -0.00078 1.87259 A32 1.89477 -0.00163 -0.00324 0.00347 -0.00123 1.89355 A33 1.94650 -0.00190 0.00065 -0.00936 -0.00537 1.94112 A34 1.94077 -0.00256 -0.00441 0.00975 0.00150 1.94227 A35 1.93452 -0.00022 0.00406 0.00434 0.01035 1.94488 A36 1.87431 0.00056 -0.00167 -0.00349 -0.00471 1.86960 A37 1.95924 0.00383 0.00716 -0.00039 0.00554 1.96478 A38 1.91591 0.00095 -0.00305 0.01303 0.00911 1.92502 A39 1.81312 0.00069 0.01142 -0.02151 -0.00667 1.80645 A40 1.94721 -0.00442 -0.01338 0.01459 -0.00336 1.94385 A41 1.94568 -0.00053 -0.00099 -0.00148 0.00005 1.94574 A42 1.87651 -0.00027 0.00037 -0.00678 -0.00516 1.87135 A43 1.91286 0.00197 0.00384 -0.00304 0.00032 1.91318 A44 1.93320 -0.00302 -0.00589 -0.01280 -0.01743 1.91577 A45 1.87933 0.00303 0.00255 0.00254 0.00454 1.88388 A46 1.91467 -0.00140 -0.00632 -0.00470 -0.00953 1.90514 A47 1.86934 -0.00005 -0.00272 0.00922 0.00418 1.87353 A48 1.87695 -0.00001 0.00507 -0.00026 0.00503 1.88198 A49 1.90491 -0.00089 0.00079 0.00052 0.00079 1.90570 A50 2.01466 -0.00040 0.00079 -0.00677 -0.00447 2.01019 D1 0.02831 -0.00071 0.00086 0.01162 -0.02475 0.00356 D2 -3.12435 0.00054 0.00575 0.00787 -0.01648 -3.14083 D3 -3.04041 -0.00295 -0.00892 0.01082 0.04654 -2.99387 D4 0.09013 -0.00169 -0.00402 0.00707 0.05480 0.14493 D5 -1.03434 0.00203 -0.00031 -0.01743 0.01743 -1.01691 D6 0.97144 -0.00572 -0.00305 -0.01837 0.01367 0.98511 D7 1.41978 -0.00108 0.03343 -0.04455 -3.10868 -1.68890 D8 2.03828 0.00436 0.00965 -0.01613 -0.04929 1.98899 D9 -2.23912 -0.00339 0.00691 -0.01707 -0.05305 -2.29217 D10 -1.79078 0.00125 0.04340 -0.04325 3.10778 1.31700 D11 1.04406 -0.00252 0.00499 -0.01212 0.01191 1.05597 D12 -1.03944 0.00287 -0.00395 -0.00519 0.00800 -1.03144 D13 3.08095 0.00182 0.00772 0.00965 0.02688 3.10783 D14 -2.08709 -0.00372 0.00037 -0.00867 0.00409 -2.08301 D15 2.11258 0.00167 -0.00857 -0.00174 0.00018 2.11276 D16 -0.05021 0.00062 0.00310 0.01310 0.01906 -0.03114 D17 -0.90498 0.00149 -0.00425 0.04126 0.03175 -0.87323 D18 -2.87934 -0.00014 -0.01188 0.04346 0.02309 -2.85624 D19 1.36911 0.00130 -0.00985 0.03161 0.01560 1.38472 D20 1.18281 -0.00351 -0.00757 0.04977 0.03454 1.21735 D21 -0.79155 -0.00514 -0.01520 0.05197 0.02588 -0.76567 D22 -2.82628 -0.00370 -0.01317 0.04013 0.01839 -2.80789 D23 -2.97763 -0.00172 -0.00716 0.02667 0.01944 -2.95819 D24 1.33120 -0.00335 -0.01479 0.02887 0.01078 1.34198 D25 -0.70353 -0.00191 -0.01276 0.01702 0.00329 -0.70024 D26 0.86774 -0.00183 0.00743 -0.02199 -0.00691 0.86083 D27 2.96723 -0.00260 0.00286 -0.01102 -0.00624 2.96099 D28 -1.25432 -0.00406 -0.00084 -0.01867 -0.01591 -1.27022 D29 -1.20033 0.00534 0.00630 -0.02500 -0.01015 -1.21048 D30 0.89917 0.00457 0.00174 -0.01403 -0.00949 0.88968 D31 2.96081 0.00311 -0.00196 -0.02168 -0.01915 2.94165 D32 3.01273 0.00076 0.00027 -0.02227 -0.01186 3.00087 D33 -1.17096 -0.00001 -0.00429 -0.01131 -0.01119 -1.18215 D34 0.89068 -0.00147 -0.00799 -0.01895 -0.02086 0.86982 D35 1.04476 0.00400 0.00443 0.05754 0.04229 1.08706 D36 3.09271 0.00089 -0.00405 0.05602 0.03345 3.12616 D37 -1.17007 -0.00145 -0.01746 0.05916 0.02274 -1.14733 D38 -0.82912 0.00747 0.01522 0.04296 0.05147 -0.77765 D39 1.21883 0.00437 0.00675 0.04144 0.04263 1.26145 D40 -3.04395 0.00203 -0.00666 0.04459 0.03191 -3.01204 D41 -2.09604 0.00088 -0.00911 0.06284 0.04150 -2.05454 D42 -0.04809 -0.00222 -0.01759 0.06132 0.03266 -0.01543 D43 1.97232 -0.00456 -0.03099 0.06447 0.02195 1.99427 D44 -1.02540 -0.00086 -0.00224 -0.01640 -0.02208 -1.04748 D45 3.08148 0.00141 0.01225 -0.04479 -0.02865 3.05282 D46 1.07908 0.00096 0.00735 -0.03175 -0.02326 1.05582 D47 0.81452 -0.00461 -0.01005 -0.02012 -0.02597 0.78855 D48 -1.36179 -0.00234 0.00444 -0.04852 -0.03254 -1.39433 D49 2.91900 -0.00279 -0.00046 -0.03547 -0.02714 2.89185 D50 2.11674 -0.00301 -0.01102 -0.01278 -0.02263 2.09411 D51 -0.05957 -0.00073 0.00347 -0.04117 -0.02920 -0.08877 D52 -2.06197 -0.00119 -0.00143 -0.02813 -0.02381 -2.08577 D53 -0.13341 -0.00047 0.00041 -0.04570 -0.03874 -0.17215 D54 1.90893 -0.00230 0.00411 -0.05532 -0.04051 1.86842 D55 -2.33652 -0.00268 -0.00196 -0.05517 -0.04616 -2.38268 D56 -2.21383 0.00274 0.00984 -0.04375 -0.02753 -2.24136 D57 -0.17148 0.00091 0.01353 -0.05337 -0.02930 -0.20078 D58 1.86624 0.00053 0.00746 -0.05322 -0.03494 1.83130 D59 2.07637 0.00173 0.01351 -0.07148 -0.04601 2.03036 D60 -2.16446 -0.00010 0.01721 -0.08110 -0.04779 -2.21225 D61 -0.12674 -0.00049 0.01114 -0.08095 -0.05343 -0.18017 D62 -2.05629 -0.00186 -0.00922 0.03991 0.02136 -2.03493 D63 0.06757 -0.00074 -0.01161 0.04202 0.02229 0.08987 D64 2.13916 0.00231 -0.00013 0.06682 0.05228 2.19144 D65 2.21789 0.00217 -0.01042 0.03658 0.02088 2.23877 D66 0.22030 -0.00144 -0.01142 0.04546 0.02445 0.24475 D67 -1.96713 0.00116 -0.00435 0.05770 0.04258 -1.92456 D68 0.15293 -0.00061 -0.00241 0.00953 0.00226 0.15519 D69 2.31186 0.00016 -0.01117 0.03739 0.01588 2.32774 D70 -1.87309 -0.00358 -0.02061 0.03773 0.00706 -1.86603 D71 -1.91710 -0.00060 0.00134 0.00258 0.00337 -1.91374 D72 0.24182 0.00017 -0.00742 0.03043 0.01699 0.25882 D73 2.34006 -0.00357 -0.01687 0.03078 0.00817 2.34824 D74 2.28246 0.00052 0.00364 -0.00228 0.00143 2.28390 D75 -1.84179 0.00130 -0.00512 0.02557 0.01506 -1.82673 D76 0.25645 -0.00245 -0.01456 0.02592 0.00624 0.26268 D77 0.06596 -0.00002 0.00495 -0.01442 -0.00718 0.05878 D78 2.10368 0.00092 0.00904 -0.01583 -0.00380 2.09988 D79 -1.98080 -0.00051 0.00413 -0.02110 -0.01264 -1.99344 D80 -0.18478 0.00071 0.00529 -0.02023 -0.00980 -0.19458 D81 -2.24696 0.00075 0.00867 -0.01592 -0.00368 -2.25064 D82 1.83874 0.00183 0.00387 -0.00770 -0.00196 1.83678 Item Value Threshold Converged? Maximum Force 0.046398 0.000450 NO RMS Force 0.006583 0.000300 NO Maximum Displacement 0.117394 0.001800 NO RMS Displacement 0.024000 0.001200 NO Predicted change in Energy=-2.009398D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.430363 -0.264572 0.278255 2 6 0 -3.581690 1.053806 0.214617 3 6 0 -2.285486 1.812745 0.321540 4 6 0 -2.045350 -0.788490 0.445774 5 6 0 -1.362201 -0.145891 -0.865800 6 6 0 -1.371480 1.380590 -0.865748 7 6 0 -1.591719 1.480050 1.655707 8 6 0 -1.570789 -0.044016 1.789777 9 8 0 0.046888 -0.528087 -0.888162 10 8 0 0.002009 1.772228 -0.608407 11 6 0 0.866436 0.645657 -0.779878 12 1 0 -0.583851 -0.403888 2.094573 13 1 0 -2.296189 -0.394177 2.549109 14 1 0 -0.564467 1.895974 1.631133 15 1 0 -2.112800 1.952115 2.505047 16 1 0 -4.229065 -0.976506 0.087708 17 1 0 -4.509690 1.577988 0.096820 18 1 0 -2.465373 2.915192 0.227154 19 1 0 -0.808022 -1.256541 0.595429 20 1 0 -1.808470 -0.589038 -1.779871 21 1 0 -1.643046 1.882070 -1.812367 22 1 0 1.496380 0.564541 0.118577 23 1 0 1.415842 0.751728 -1.729883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.328560 0.000000 3 C 2.372312 1.505844 0.000000 4 C 1.490239 2.409944 2.615248 0.000000 5 C 2.366482 2.744577 2.469511 1.612405 0.000000 6 C 2.873030 2.481735 1.559429 2.622803 1.526509 7 C 2.884734 2.493674 1.540130 2.610745 3.009046 8 C 2.406524 2.780299 2.472665 1.608040 2.665703 9 O 3.677124 4.109147 3.518926 2.494925 1.460174 10 O 4.088508 3.746518 2.469631 3.443871 2.367805 11 C 4.517814 4.576181 3.536924 3.469510 2.366592 12 H 3.379504 3.827028 3.309481 2.236613 3.071839 13 H 2.541639 3.032989 3.135711 2.154629 3.549026 14 H 3.835570 3.437936 2.164225 3.287010 3.322689 15 H 3.407093 2.865427 2.194755 3.428713 4.040747 16 H 1.086777 2.134799 3.407653 2.220850 3.133370 17 H 2.143104 1.072300 2.247820 3.434379 3.715519 18 H 3.323359 2.170502 1.121007 3.733828 3.432457 19 H 2.821573 3.629870 3.417372 1.331334 1.917250 20 H 2.640397 3.133884 3.226769 2.247084 1.109533 21 H 3.489022 2.924556 2.229595 3.520360 2.255546 22 H 4.998571 5.102490 3.987696 3.805469 3.105671 23 H 5.343331 5.371002 4.362788 4.368706 3.044648 6 7 8 9 10 6 C 0.000000 7 C 2.533008 0.000000 8 C 3.020106 1.530094 0.000000 9 O 2.378092 3.631655 3.165842 0.000000 10 O 1.451233 2.784160 3.394660 2.317699 0.000000 11 C 2.357068 3.559608 3.608163 1.435640 1.430315 12 H 3.545169 2.181197 1.093825 3.051224 3.519206 13 H 3.958047 2.192527 1.106980 4.162064 4.465975 14 H 2.674193 1.108532 2.191212 3.549179 2.313384 15 H 3.498351 1.102611 2.188590 4.725413 3.768073 16 H 3.825020 3.930507 3.291354 4.408762 5.093340 17 H 3.288444 3.309725 3.759540 5.115481 4.570613 18 H 2.178540 2.205372 3.463954 4.405854 2.844732 19 H 3.067081 3.037647 1.865073 1.860795 3.358395 20 H 2.214954 4.016379 3.618830 2.059421 3.197772 21 H 1.105132 3.491674 4.085396 3.085270 2.041517 22 H 3.139976 3.568932 3.545528 2.075665 2.054302 23 H 2.985190 4.586730 4.684140 2.054375 2.073175 11 12 13 14 15 11 C 0.000000 12 H 3.386348 0.000000 13 H 4.708037 1.771665 0.000000 14 H 3.069813 2.346170 3.014355 0.000000 15 H 4.623139 2.838472 2.353861 1.778824 0.000000 16 H 5.417403 4.200355 3.183334 4.905363 4.347290 17 H 5.526353 4.830223 3.847434 4.245000 3.418276 18 H 4.155220 4.247784 4.046236 2.573598 2.498124 19 H 2.883338 1.739167 2.602918 3.327214 3.955321 20 H 3.111203 4.067590 4.360724 4.399748 4.991053 21 H 2.981987 4.648836 4.962899 3.608493 4.343459 22 H 1.100286 3.028164 4.605454 2.882296 4.543873 23 H 1.102545 4.467738 5.779450 4.065384 5.641531 16 17 18 19 20 16 H 0.000000 17 H 2.569878 0.000000 18 H 4.274970 2.446290 0.000000 19 H 3.469833 4.688872 4.503975 0.000000 20 H 3.081763 3.938853 4.091369 2.662425 0.000000 21 H 4.297585 3.457616 2.429651 4.042972 2.476852 22 H 5.929292 6.091012 4.607910 2.975566 3.982070 23 H 6.177006 6.255516 4.855347 3.792860 3.492326 21 22 23 21 H 0.000000 22 H 3.914131 0.000000 23 H 3.262096 1.859658 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 -1.918844 0.918444 0.564895 2 6 0 -2.007198 -0.370428 0.874854 3 6 0 -0.875080 -1.198603 0.327132 4 6 0 -0.752792 1.347416 -0.257976 5 6 0 0.442599 0.855379 0.705761 6 6 0 0.457622 -0.654905 0.927228 7 6 0 -0.835890 -1.082865 -1.208143 8 6 0 -0.898723 0.406370 -1.553712 9 8 0 1.715093 1.168547 0.061717 10 8 0 1.588263 -1.143599 0.159827 11 6 0 2.423837 -0.047300 -0.221939 12 1 0 -0.148261 0.673709 -2.303238 13 1 0 -1.887465 0.685534 -1.965855 14 1 0 0.106025 -1.540828 -1.571337 15 1 0 -1.667227 -1.639460 -1.671643 16 1 0 -2.565960 1.687337 0.978572 17 1 0 -2.783418 -0.828458 1.455818 18 1 0 -0.979081 -2.268244 0.646052 19 1 0 0.288924 1.730647 -0.993103 20 1 0 0.431616 1.438839 1.649433 21 1 0 0.632562 -1.010375 1.958903 22 1 0 2.598942 -0.118677 -1.305854 23 1 0 3.333322 -0.050662 0.401303 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0142168 1.1583875 1.0654961 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 388.6717114334 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\WLT_exercise 2_exo product_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998974 0.045239 -0.001880 -0.001053 Ang= 5.19 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.485963898331E-02 A.U. after 13 cycles NFock= 12 Conv=0.32D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.011370064 -0.059843961 -0.008130279 2 6 0.005174669 0.011777352 -0.000337147 3 6 0.000085112 0.031270471 -0.004414541 4 6 0.089633202 0.057874487 -0.001309889 5 6 -0.007111442 -0.007232671 -0.005694324 6 6 -0.003958320 0.003491590 0.008606203 7 6 -0.000261040 -0.001787975 -0.002383911 8 6 -0.010812365 0.000524081 0.000764963 9 8 -0.003768584 -0.002909544 0.001651262 10 8 -0.000890310 0.005762251 -0.000141431 11 6 0.002685646 -0.000203791 -0.000437941 12 1 0.003798634 -0.000970352 0.000932533 13 1 0.002674199 0.001264502 0.002924107 14 1 0.000096499 -0.000100747 0.001532636 15 1 -0.000278895 0.000104557 -0.000879240 16 1 -0.000989513 -0.001303045 0.006097098 17 1 -0.001991747 0.002056258 -0.000213144 18 1 0.001572035 -0.002573504 0.003271966 19 1 -0.065780888 -0.033369876 -0.004263701 20 1 0.002832629 -0.002102244 0.002214691 21 1 -0.000754259 -0.001966720 -0.000065602 22 1 -0.000613551 -0.000177921 -0.000269674 23 1 0.000028355 0.000416802 0.000545366 ------------------------------------------------------------------- Cartesian Forces: Max 0.089633202 RMS 0.017994348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.049883660 RMS 0.004978218 Search for a local minimum. Step number 21 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 20 21 DE= -2.87D-03 DEPred=-2.01D-01 R= 1.43D-02 Trust test= 1.43D-02 RLast= 4.40D+00 DXMaxT set to 1.50D+00 ITU= -1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 0 0 1 0 ITU= 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00271 0.00421 0.00720 0.01071 0.01870 Eigenvalues --- 0.02143 0.02356 0.02615 0.03089 0.03367 Eigenvalues --- 0.03694 0.03944 0.04102 0.04368 0.04941 Eigenvalues --- 0.05214 0.05486 0.05981 0.06466 0.06880 Eigenvalues --- 0.06909 0.07425 0.07609 0.08054 0.08343 Eigenvalues --- 0.09046 0.09429 0.09676 0.10169 0.10767 Eigenvalues --- 0.11384 0.11711 0.12162 0.14375 0.15262 Eigenvalues --- 0.15947 0.18180 0.18978 0.20250 0.21144 Eigenvalues --- 0.22790 0.24236 0.25736 0.26567 0.27295 Eigenvalues --- 0.30624 0.33018 0.35399 0.36855 0.36986 Eigenvalues --- 0.37113 0.37144 0.37230 0.37285 0.37386 Eigenvalues --- 0.38015 0.38236 0.39578 0.40641 0.42313 Eigenvalues --- 0.53163 2.08272 4.31273 RFO step: Lambda=-6.99037937D-03 EMin= 2.71095343D-03 Quartic linear search produced a step of -0.66961. SLEqS3 Cycle: 691 Max:0.165122 RMS:0.269195E-01 Conv:0.389742E-06 SLEqS3 Cycle: 691 Max:0.165122 RMS:0.269195E-01 Conv:0.389742E-06 Iteration 1 RMS(Cart)= 0.03591602 RMS(Int)= 0.23257845 SLEqS3 Cycle: 691 Max:0.167559 RMS:0.270466E-01 Conv:0.174404E-06 SLEqS3 Cycle: 691 Max:0.167800 RMS:0.271335E-01 Conv:0.174404E-06 Iteration 2 RMS(Cart)= 0.00202952 RMS(Int)= 0.23306848 SLEqS3 Cycle: 691 Max:0.169602 RMS:0.275257E-01 Conv:0.169678E-06 SLEqS3 Cycle: 691 Max:0.168585 RMS:0.271645E-01 Conv:0.169678E-06 Iteration 3 RMS(Cart)= 0.00045806 RMS(Int)= 0.23316047 SLEqS3 Cycle: 691 Max:0.168577 RMS:0.272042E-01 Conv:0.168102E-06 SLEqS3 Cycle: 691 Max:0.293996E-01 RMS:0.500812E-02 Conv:0.168102E-06 Iteration 4 RMS(Cart)= 0.01228589 RMS(Int)= 0.23344016 Iteration 5 RMS(Cart)= 0.00411140 RMS(Int)= 0.23347490 Iteration 6 RMS(Cart)= 0.00002113 RMS(Int)= 0.23348304 Iteration 7 RMS(Cart)= 0.00000333 RMS(Int)= 0.23348354 Iteration 8 RMS(Cart)= 0.00000243 RMS(Int)= 0.23348263 Iteration 9 RMS(Cart)= 0.00000249 RMS(Int)= 0.23348149 Iteration 10 RMS(Cart)= 0.00000249 RMS(Int)= 0.23348031 Iteration 11 RMS(Cart)= 0.00000248 RMS(Int)= 0.23347913 Iteration 12 RMS(Cart)= 0.00000246 RMS(Int)= 0.23347797 Iteration 13 RMS(Cart)= 0.00000244 RMS(Int)= 0.23347681 Iteration 14 RMS(Cart)= 0.00000242 RMS(Int)= 0.23347567 Iteration 15 RMS(Cart)= 0.00000240 RMS(Int)= 0.23347454 Iteration 16 RMS(Cart)= 0.00000239 RMS(Int)= 0.23347342 Iteration 17 RMS(Cart)= 0.00000237 RMS(Int)= 0.23347231 Iteration 18 RMS(Cart)= 0.00000235 RMS(Int)= 0.23347122 Iteration 19 RMS(Cart)= 0.00000233 RMS(Int)= 0.23347013 Iteration 20 RMS(Cart)= 0.00000232 RMS(Int)= 0.23346905 Iteration 21 RMS(Cart)= 0.00000230 RMS(Int)= 0.23346799 Iteration 22 RMS(Cart)= 0.00000228 RMS(Int)= 0.23346693 Iteration 23 RMS(Cart)= 0.00000227 RMS(Int)= 0.23346589 Iteration 24 RMS(Cart)= 0.00000225 RMS(Int)= 0.23346486 Iteration 25 RMS(Cart)= 0.00000223 RMS(Int)= 0.23346383 Iteration 26 RMS(Cart)= 0.00000222 RMS(Int)= 0.23346282 Iteration 27 RMS(Cart)= 0.00000220 RMS(Int)= 0.23346181 Iteration 28 RMS(Cart)= 0.00000218 RMS(Int)= 0.23346082 Iteration 29 RMS(Cart)= 0.00000217 RMS(Int)= 0.23345984 Iteration 30 RMS(Cart)= 0.00000215 RMS(Int)= 0.23345886 Iteration 31 RMS(Cart)= 0.00000213 RMS(Int)= 0.23345790 Iteration 32 RMS(Cart)= 0.00000212 RMS(Int)= 0.23345694 Iteration 33 RMS(Cart)= 0.00000210 RMS(Int)= 0.23345599 Iteration 34 RMS(Cart)= 0.00000209 RMS(Int)= 0.23345506 Iteration 35 RMS(Cart)= 0.00000207 RMS(Int)= 0.23345413 Iteration 36 RMS(Cart)= 0.00000206 RMS(Int)= 0.23345321 Iteration 37 RMS(Cart)= 0.00000204 RMS(Int)= 0.23345230 Iteration 38 RMS(Cart)= 0.00000203 RMS(Int)= 0.23345140 Iteration 39 RMS(Cart)= 0.00000201 RMS(Int)= 0.23345050 Iteration 40 RMS(Cart)= 0.00000200 RMS(Int)= 0.23344962 Iteration 41 RMS(Cart)= 0.00000198 RMS(Int)= 0.23344874 Iteration 42 RMS(Cart)= 0.00000197 RMS(Int)= 0.23344788 Iteration 43 RMS(Cart)= 0.00000195 RMS(Int)= 0.23344702 Iteration 44 RMS(Cart)= 0.00000194 RMS(Int)= 0.23344617 Iteration 45 RMS(Cart)= 0.00000192 RMS(Int)= 0.23344533 Iteration 46 RMS(Cart)= 0.00000191 RMS(Int)= 0.23344449 Iteration 47 RMS(Cart)= 0.00000189 RMS(Int)= 0.23344366 Iteration 48 RMS(Cart)= 0.00000188 RMS(Int)= 0.23344285 Iteration 49 RMS(Cart)= 0.00000187 RMS(Int)= 0.23344204 Iteration 50 RMS(Cart)= 0.00000185 RMS(Int)= 0.23344123 Iteration 51 RMS(Cart)= 0.00000184 RMS(Int)= 0.23344044 Iteration 52 RMS(Cart)= 0.00000183 RMS(Int)= 0.23343965 Iteration 53 RMS(Cart)= 0.00000181 RMS(Int)= 0.23343887 Iteration 54 RMS(Cart)= 0.00000180 RMS(Int)= 0.23343810 Iteration 55 RMS(Cart)= 0.00000178 RMS(Int)= 0.23343733 Iteration 56 RMS(Cart)= 0.00000177 RMS(Int)= 0.23343657 Iteration 57 RMS(Cart)= 0.00000176 RMS(Int)= 0.23343582 Iteration 58 RMS(Cart)= 0.00000175 RMS(Int)= 0.23343508 Iteration 59 RMS(Cart)= 0.00000173 RMS(Int)= 0.23343434 Iteration 60 RMS(Cart)= 0.00000172 RMS(Int)= 0.23343361 Iteration 61 RMS(Cart)= 0.00000171 RMS(Int)= 0.23343289 Iteration 62 RMS(Cart)= 0.00000169 RMS(Int)= 0.23343217 Iteration 63 RMS(Cart)= 0.00000168 RMS(Int)= 0.23343146 Iteration 64 RMS(Cart)= 0.00000167 RMS(Int)= 0.23343076 Iteration 65 RMS(Cart)= 0.00000166 RMS(Int)= 0.23343006 Iteration 66 RMS(Cart)= 0.00000164 RMS(Int)= 0.23342937 Iteration 67 RMS(Cart)= 0.00000163 RMS(Int)= 0.23342869 Iteration 68 RMS(Cart)= 0.00000162 RMS(Int)= 0.23342801 Iteration 69 RMS(Cart)= 0.00000161 RMS(Int)= 0.23342734 Iteration 70 RMS(Cart)= 0.00000160 RMS(Int)= 0.23342668 Iteration 71 RMS(Cart)= 0.00000158 RMS(Int)= 0.23342602 Iteration 72 RMS(Cart)= 0.00000157 RMS(Int)= 0.23342537 Iteration 73 RMS(Cart)= 0.00000156 RMS(Int)= 0.23342472 Iteration 74 RMS(Cart)= 0.00000155 RMS(Int)= 0.23342408 Iteration 75 RMS(Cart)= 0.00000154 RMS(Int)= 0.23342345 Iteration 76 RMS(Cart)= 0.00000153 RMS(Int)= 0.23342282 Iteration 77 RMS(Cart)= 0.00000151 RMS(Int)= 0.23342220 Iteration 78 RMS(Cart)= 0.00000150 RMS(Int)= 0.23342158 Iteration 79 RMS(Cart)= 0.00000149 RMS(Int)= 0.23342097 Iteration 80 RMS(Cart)= 0.00000148 RMS(Int)= 0.23342037 Iteration 81 RMS(Cart)= 0.00000147 RMS(Int)= 0.23341977 Iteration 82 RMS(Cart)= 0.00000146 RMS(Int)= 0.23341917 Iteration 83 RMS(Cart)= 0.00000145 RMS(Int)= 0.23341858 Iteration 84 RMS(Cart)= 0.00000144 RMS(Int)= 0.23341800 Iteration 85 RMS(Cart)= 0.00000143 RMS(Int)= 0.23341742 Iteration 86 RMS(Cart)= 0.00000142 RMS(Int)= 0.23341685 Iteration 87 RMS(Cart)= 0.00000141 RMS(Int)= 0.23341628 Iteration 88 RMS(Cart)= 0.00000140 RMS(Int)= 0.23341572 Iteration 89 RMS(Cart)= 0.00000138 RMS(Int)= 0.23341516 Iteration 90 RMS(Cart)= 0.00000137 RMS(Int)= 0.23341461 Iteration 91 RMS(Cart)= 0.00000136 RMS(Int)= 0.23341407 Iteration 92 RMS(Cart)= 0.00000135 RMS(Int)= 0.23341352 Iteration 93 RMS(Cart)= 0.00000134 RMS(Int)= 0.23341299 Iteration 94 RMS(Cart)= 0.00000133 RMS(Int)= 0.23341245 Iteration 95 RMS(Cart)= 0.00000132 RMS(Int)= 0.23341193 Iteration 96 RMS(Cart)= 0.00000131 RMS(Int)= 0.23341141 Iteration 97 RMS(Cart)= 0.00000130 RMS(Int)= 0.23341089 Iteration 98 RMS(Cart)= 0.00000129 RMS(Int)= 0.23341037 Iteration 99 RMS(Cart)= 0.00000129 RMS(Int)= 0.23340987 Iteration100 RMS(Cart)= 0.00000128 RMS(Int)= 0.23340936 New curvilinear step not converged. ITry= 1 IFail=1 DXMaxC= 1.86D-01 DCOld= 1.00D+10 DXMaxT= 1.50D+00 DXLimC= 3.00D+00 Rises=F SLEqS3 Cycle: 691 Max:0.146403 RMS:0.240453E-01 Conv:0.358056E-06 SLEqS3 Cycle: 691 Max:0.146403 RMS:0.240453E-01 Conv:0.358056E-06 Iteration 1 RMS(Cart)= 0.03294113 RMS(Int)= 0.23260807 SLEqS3 Cycle: 691 Max:0.153134 RMS:0.259105E-01 Conv:0.154504E-06 SLEqS3 Cycle: 691 Max:0.149323 RMS:0.241940E-01 Conv:0.154504E-06 Iteration 2 RMS(Cart)= 0.00189868 RMS(Int)= 0.23303901 SLEqS3 Cycle: 691 Max:0.149652 RMS:0.242144E-01 Conv:0.150249E-06 SLEqS3 Cycle: 691 Max:0.149494 RMS:0.241579E-01 Conv:0.150249E-06 Iteration 3 RMS(Cart)= 0.00041789 RMS(Int)= 0.23311528 SLEqS3 Cycle: 691 Max:0.149101 RMS:0.239854E-01 Conv:0.149297E-06 SLEqS3 Cycle: 691 Max:0.275350E-01 RMS:0.461834E-02 Conv:0.149297E-06 Iteration 4 RMS(Cart)= 0.01093245 RMS(Int)= 0.23339733 Iteration 5 RMS(Cart)= 0.00367616 RMS(Int)= 0.23342910 Iteration 6 RMS(Cart)= 0.00001895 RMS(Int)= 0.23343667 Iteration 7 RMS(Cart)= 0.00000261 RMS(Int)= 0.23343756 Iteration 8 RMS(Cart)= 0.00000124 RMS(Int)= 0.23343721 Iteration 9 RMS(Cart)= 0.00000126 RMS(Int)= 0.23343664 Iteration 10 RMS(Cart)= 0.00000127 RMS(Int)= 0.23343603 Iteration 11 RMS(Cart)= 0.00000126 RMS(Int)= 0.23343542 Iteration 12 RMS(Cart)= 0.00000126 RMS(Int)= 0.23343482 Iteration 13 RMS(Cart)= 0.00000125 RMS(Int)= 0.23343422 Iteration 14 RMS(Cart)= 0.00000124 RMS(Int)= 0.23343362 Iteration 15 RMS(Cart)= 0.00000123 RMS(Int)= 0.23343303 Iteration 16 RMS(Cart)= 0.00000123 RMS(Int)= 0.23343244 Iteration 17 RMS(Cart)= 0.00000122 RMS(Int)= 0.23343186 Iteration 18 RMS(Cart)= 0.00000121 RMS(Int)= 0.23343128 Iteration 19 RMS(Cart)= 0.00000121 RMS(Int)= 0.23343070 Iteration 20 RMS(Cart)= 0.00000120 RMS(Int)= 0.23343013 Iteration 21 RMS(Cart)= 0.00000119 RMS(Int)= 0.23342956 Iteration 22 RMS(Cart)= 0.00000119 RMS(Int)= 0.23342900 Iteration 23 RMS(Cart)= 0.00000118 RMS(Int)= 0.23342844 Iteration 24 RMS(Cart)= 0.00000117 RMS(Int)= 0.23342789 Iteration 25 RMS(Cart)= 0.00000117 RMS(Int)= 0.23342734 Iteration 26 RMS(Cart)= 0.00000116 RMS(Int)= 0.23342679 Iteration 27 RMS(Cart)= 0.00000115 RMS(Int)= 0.23342625 Iteration 28 RMS(Cart)= 0.00000114 RMS(Int)= 0.23342571 Iteration 29 RMS(Cart)= 0.00000114 RMS(Int)= 0.23342518 Iteration 30 RMS(Cart)= 0.00000113 RMS(Int)= 0.23342465 Iteration 31 RMS(Cart)= 0.00000113 RMS(Int)= 0.23342412 Iteration 32 RMS(Cart)= 0.00000112 RMS(Int)= 0.23342360 Iteration 33 RMS(Cart)= 0.00000111 RMS(Int)= 0.23342308 Iteration 34 RMS(Cart)= 0.00000111 RMS(Int)= 0.23342257 Iteration 35 RMS(Cart)= 0.00000110 RMS(Int)= 0.23342205 Iteration 36 RMS(Cart)= 0.00000109 RMS(Int)= 0.23342155 Iteration 37 RMS(Cart)= 0.00000109 RMS(Int)= 0.23342104 Iteration 38 RMS(Cart)= 0.00000108 RMS(Int)= 0.23342054 Iteration 39 RMS(Cart)= 0.00000107 RMS(Int)= 0.23342005 Iteration 40 RMS(Cart)= 0.00000107 RMS(Int)= 0.23341955 Iteration 41 RMS(Cart)= 0.00000106 RMS(Int)= 0.23341906 Iteration 42 RMS(Cart)= 0.00000106 RMS(Int)= 0.23341858 Iteration 43 RMS(Cart)= 0.00000105 RMS(Int)= 0.23341810 Iteration 44 RMS(Cart)= 0.00000104 RMS(Int)= 0.23341762 Iteration 45 RMS(Cart)= 0.00000104 RMS(Int)= 0.23341714 Iteration 46 RMS(Cart)= 0.00000103 RMS(Int)= 0.23341667 Iteration 47 RMS(Cart)= 0.00000103 RMS(Int)= 0.23341620 Iteration 48 RMS(Cart)= 0.00000102 RMS(Int)= 0.23341574 Iteration 49 RMS(Cart)= 0.00000101 RMS(Int)= 0.23341528 Iteration 50 RMS(Cart)= 0.00000101 RMS(Int)= 0.23341482 Iteration 51 RMS(Cart)= 0.00000100 RMS(Int)= 0.23341436 Iteration 52 RMS(Cart)= 0.00000100 RMS(Int)= 0.23341391 ITry= 2 IFail=0 DXMaxC= 1.71D-01 DCOld= 1.00D+10 DXMaxT= 1.50D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51061 0.02198 -0.02252 0.01286 -0.01003 2.50059 R2 2.81614 -0.00111 -0.00069 0.00631 0.00563 2.82178 R3 2.05371 0.00051 -0.00727 0.00959 0.00136 2.05507 R4 2.84563 0.00057 -0.02283 0.00514 -0.01805 2.82758 R5 2.02635 0.00275 0.00524 -0.00937 -0.00320 2.02316 R6 2.94689 -0.00372 -0.01129 0.00930 -0.00486 2.94204 R7 2.91042 0.00056 0.00086 0.01959 0.01973 2.93015 R8 2.11840 -0.00306 -0.00228 -0.00371 -0.00562 2.11278 R9 3.04700 -0.00172 -0.02049 0.04092 0.01286 3.05986 R10 3.03876 0.00644 -0.03530 -0.02549 -0.05462 2.98413 R11 2.51586 -0.04988 0.00123 -0.06808 -0.06004 2.45581 R12 2.88468 0.01426 0.00422 -0.00129 -0.00480 2.87989 R13 2.75933 -0.00263 -0.00383 -0.00182 -0.00532 2.75401 R14 2.09671 -0.00212 -0.00222 -0.00120 -0.00330 2.09341 R15 2.74243 0.00040 -0.00935 0.00119 -0.00860 2.73383 R16 2.08840 -0.00065 -0.00926 0.00577 -0.00407 2.08433 R17 2.89146 0.00805 0.00747 -0.01288 0.00249 2.89395 R18 2.09482 0.00002 0.00391 -0.00576 -0.00127 2.09355 R19 2.08363 -0.00050 0.00205 -0.00635 -0.00366 2.07997 R20 2.06703 0.00401 -0.02017 0.01454 -0.00708 2.05995 R21 2.09189 -0.00015 0.00412 -0.00642 -0.00165 2.09024 R22 2.71297 0.00373 -0.00627 0.00186 -0.00421 2.70875 R23 2.70290 0.00340 -0.00777 0.00689 -0.00147 2.70143 R24 2.07924 -0.00056 -0.00171 0.00070 -0.00108 2.07816 R25 2.08351 -0.00042 0.00019 -0.00083 -0.00055 2.08296 A1 2.04892 -0.00045 0.01400 -0.01337 -0.00007 2.04885 A2 2.16272 0.00148 -0.00712 0.02786 0.00938 2.17210 A3 2.06285 -0.00059 -0.00254 0.00020 -0.00258 2.06027 A4 1.98088 0.00237 -0.00716 -0.00151 -0.00747 1.97341 A5 2.20053 -0.00036 -0.00033 0.00432 0.00273 2.20326 A6 2.10177 -0.00200 0.00746 -0.00277 0.00464 2.10641 A7 1.88682 -0.00436 -0.00081 -0.01392 -0.01371 1.87310 A8 1.91812 -0.00144 -0.00040 -0.00866 -0.00801 1.91012 A9 1.93002 0.00261 -0.00373 0.01315 0.00811 1.93813 A10 1.91310 -0.00149 -0.00157 0.03650 0.03181 1.94491 A11 1.87809 0.00368 -0.00621 0.00609 -0.00491 1.87318 A12 1.93656 0.00092 0.01222 -0.03191 -0.01272 1.92384 A13 1.73373 -0.00310 -0.00023 -0.02589 -0.01068 1.72306 A14 1.77774 -0.00124 0.00533 0.01099 0.00357 1.78131 A15 3.14159 -0.00348 -0.00082 -0.08094 -0.06316 3.07843 A16 1.95015 -0.00228 0.00104 0.03296 0.03121 1.98136 A17 1.40786 0.00038 0.00087 -0.03743 -0.03756 1.37030 A18 1.36385 0.00435 -0.00607 0.06123 0.05440 1.41826 A19 1.97787 0.00103 -0.00541 -0.00113 -0.00447 1.97340 A20 1.89336 -0.00198 0.00654 -0.01402 -0.00768 1.88569 A21 1.91829 -0.00051 0.01727 -0.01157 0.00708 1.92537 A22 1.84171 -0.00061 0.00394 -0.00691 -0.00169 1.84002 A23 1.97902 0.00170 -0.01705 0.03638 0.01365 1.99267 A24 1.84521 0.00010 -0.00515 -0.00515 -0.00899 1.83622 A25 1.85533 0.00400 0.00476 -0.01144 -0.00472 1.85060 A26 1.92295 -0.00174 0.00252 0.01005 0.01320 1.93615 A27 1.96316 -0.00100 -0.01414 0.00259 -0.01355 1.94962 A28 1.83808 -0.00076 -0.00815 0.02200 0.01257 1.85065 A29 2.04343 -0.00158 0.01338 -0.02248 -0.00900 2.03443 A30 1.83589 0.00083 0.00169 0.00285 0.00472 1.84061 A31 1.87259 0.00331 0.00052 0.00135 0.00016 1.87275 A32 1.89355 -0.00049 0.00082 0.00830 0.00759 1.90114 A33 1.94112 -0.00127 0.00360 -0.01428 -0.00763 1.93350 A34 1.94227 -0.00143 -0.00101 -0.00015 -0.00314 1.93913 A35 1.94488 -0.00055 -0.00693 0.00490 0.00028 1.94516 A36 1.86960 0.00033 0.00315 -0.00017 0.00280 1.87239 A37 1.96478 0.00240 -0.00371 -0.00309 -0.00836 1.95642 A38 1.92502 -0.00087 -0.00610 -0.01897 -0.02194 1.90308 A39 1.80645 0.00153 0.00447 0.05681 0.05488 1.86133 A40 1.94385 -0.00153 0.00225 -0.02646 -0.02366 1.92020 A41 1.94574 -0.00116 -0.00003 -0.00767 -0.00493 1.94080 A42 1.87135 -0.00029 0.00346 0.00515 0.00807 1.87942 A43 1.91318 0.00016 -0.00021 0.00465 0.00260 1.91578 A44 1.91577 -0.00093 0.01167 -0.01013 -0.00006 1.91571 A45 1.88388 0.00243 -0.00304 0.00998 0.00487 1.88875 A46 1.90514 -0.00069 0.00638 -0.01462 -0.00612 1.89902 A47 1.87353 -0.00023 -0.00280 0.00193 -0.00123 1.87230 A48 1.88198 -0.00054 -0.00337 0.00977 0.00602 1.88801 A49 1.90570 -0.00085 -0.00053 -0.00398 -0.00421 1.90149 A50 2.01019 0.00007 0.00300 -0.00229 0.00092 2.01111 D1 0.00356 0.00023 0.01657 0.02283 0.00237 0.00593 D2 -3.14083 0.00131 0.01104 0.04199 0.02062 -3.12021 D3 -2.99387 -0.00333 -0.03116 -0.09815 -0.07307 -3.06694 D4 0.14493 -0.00224 -0.03670 -0.07899 -0.05483 0.09010 D5 -1.01691 0.00011 -0.01167 -0.03306 -0.01089 -1.02780 D6 0.98511 -0.00360 -0.00916 -0.00305 0.01984 1.00495 D7 -1.68890 -0.00176 2.08161 0.02672 -0.03712 -1.72603 D8 1.98899 0.00363 0.03301 0.08326 0.06060 2.04959 D9 -2.29217 -0.00008 0.03552 0.11327 0.09133 -2.20084 D10 1.31700 0.00176 -2.08101 0.14304 0.03437 1.35137 D11 1.05597 -0.00222 -0.00797 0.02063 0.02751 1.08348 D12 -1.03144 0.00305 -0.00536 -0.01019 0.00192 -1.02953 D13 3.10783 0.00112 -0.01800 0.02714 0.01797 3.12580 D14 -2.08301 -0.00324 -0.00274 0.00266 0.01040 -2.07261 D15 2.11276 0.00203 -0.00012 -0.02816 -0.01519 2.09757 D16 -0.03114 0.00009 -0.01276 0.00917 0.00086 -0.03029 D17 -0.87323 0.00152 -0.02126 -0.02712 -0.04289 -0.91612 D18 -2.85624 0.00113 -0.01546 -0.05159 -0.06150 -2.91774 D19 1.38472 0.00185 -0.01045 -0.06332 -0.06743 1.31729 D20 1.21735 -0.00370 -0.02313 -0.02473 -0.04252 1.17482 D21 -0.76567 -0.00409 -0.01733 -0.04921 -0.06114 -0.82680 D22 -2.80789 -0.00337 -0.01232 -0.06093 -0.06706 -2.87495 D23 -2.95819 -0.00123 -0.01302 -0.03846 -0.04237 -3.00055 D24 1.34198 -0.00162 -0.00722 -0.06293 -0.06098 1.28100 D25 -0.70024 -0.00090 -0.00220 -0.07466 -0.06691 -0.76715 D26 0.86083 -0.00296 0.00463 0.00003 0.00788 0.86871 D27 2.96099 -0.00305 0.00418 0.00524 0.00846 2.96945 D28 -1.27022 -0.00368 0.01065 0.00182 0.01206 -1.25816 D29 -1.21048 0.00415 0.00680 0.00012 0.01029 -1.20019 D30 0.88968 0.00406 0.00635 0.00533 0.01087 0.90055 D31 2.94165 0.00343 0.01283 0.00191 0.01447 2.95612 D32 3.00087 -0.00003 0.00794 -0.01080 0.00425 3.00513 D33 -1.18215 -0.00011 0.00749 -0.00560 0.00484 -1.17732 D34 0.86982 -0.00074 0.01397 -0.00901 0.00843 0.87826 D35 1.08706 0.00073 -0.02832 0.02333 -0.01320 1.07386 D36 3.12616 -0.00071 -0.02240 0.00494 -0.02284 3.10333 D37 -1.14733 -0.00197 -0.01523 -0.01525 -0.03404 -1.18137 D38 -0.77765 0.00423 -0.03446 0.01350 -0.02121 -0.79887 D39 1.26145 0.00279 -0.02854 -0.00489 -0.03085 1.23060 D40 -3.01204 0.00153 -0.02137 -0.02508 -0.04206 -3.05410 D41 -2.05454 -0.00147 -0.02779 -0.02771 -0.05461 -2.10915 D42 -0.01543 -0.00290 -0.02187 -0.04610 -0.06426 -0.07968 D43 1.99427 -0.00416 -0.01470 -0.06629 -0.07546 1.91880 D44 -1.04748 0.00122 0.01479 -0.01634 -0.00815 -1.05564 D45 3.05282 0.00211 0.01919 0.03528 0.04423 3.09705 D46 1.05582 0.00204 0.01558 0.00827 0.01645 1.07227 D47 0.78855 -0.00359 0.01739 -0.02954 -0.00812 0.78043 D48 -1.39433 -0.00270 0.02179 0.02207 0.04426 -1.35007 D49 2.89185 -0.00277 0.01818 -0.00493 0.01648 2.90833 D50 2.09411 -0.00038 0.01515 -0.05360 -0.03365 2.06046 D51 -0.08877 0.00051 0.01955 -0.00198 0.01874 -0.07003 D52 -2.08577 0.00044 0.01594 -0.02899 -0.00905 -2.09482 D53 -0.17215 -0.00079 0.02594 0.00818 0.03030 -0.14185 D54 1.86842 -0.00131 0.02713 0.02467 0.04910 1.91752 D55 -2.38268 -0.00169 0.03091 0.03122 0.05880 -2.32388 D56 -2.24136 0.00145 0.01843 0.03035 0.04315 -2.19821 D57 -0.20078 0.00093 0.01962 0.04684 0.06195 -0.13884 D58 1.83130 0.00055 0.02340 0.05339 0.07165 1.90295 D59 2.03036 0.00083 0.03081 0.02217 0.04805 2.07841 D60 -2.21225 0.00031 0.03200 0.03866 0.06685 -2.14540 D61 -0.18017 -0.00007 0.03578 0.04521 0.07655 -0.10361 D62 -2.03493 -0.00053 -0.01431 0.00762 -0.00867 -2.04359 D63 0.08987 -0.00071 -0.01493 -0.00510 -0.01892 0.07095 D64 2.19144 0.00099 -0.03501 0.03075 -0.00847 2.18297 D65 2.23877 0.00199 -0.01398 -0.07267 -0.07750 2.16127 D66 0.24475 -0.00144 -0.01637 -0.07563 -0.08508 0.15968 D67 -1.92456 0.00035 -0.02851 -0.06241 -0.08366 -2.00822 D68 0.15519 0.00063 -0.00151 0.00857 0.00304 0.15823 D69 2.32774 0.00012 -0.01064 -0.03933 -0.04881 2.27893 D70 -1.86603 -0.00207 -0.00473 -0.05588 -0.05756 -1.92359 D71 -1.91374 -0.00001 -0.00226 -0.00224 -0.00448 -1.91822 D72 0.25882 -0.00051 -0.01138 -0.05014 -0.05634 0.20248 D73 2.34824 -0.00270 -0.00547 -0.06668 -0.06508 2.28315 D74 2.28390 0.00090 -0.00096 -0.00520 -0.00610 2.27780 D75 -1.82673 0.00039 -0.01008 -0.05310 -0.05795 -1.88469 D76 0.26268 -0.00180 -0.00418 -0.06965 -0.06670 0.19598 D77 0.05878 -0.00012 0.00481 -0.04151 -0.03336 0.02542 D78 2.09988 0.00022 0.00254 -0.03226 -0.02682 2.07306 D79 -1.99344 -0.00027 0.00846 -0.04306 -0.03031 -2.02375 D80 -0.19458 0.00047 0.00656 0.07590 0.07585 -0.11873 D81 -2.25064 0.00027 0.00246 0.08258 0.07720 -2.17343 D82 1.83678 0.00108 0.00131 0.08154 0.07481 1.91159 Item Value Threshold Converged? Maximum Force 0.049884 0.000450 NO RMS Force 0.004978 0.000300 NO Maximum Displacement 0.170778 0.001800 NO RMS Displacement 0.032982 0.001200 NO Predicted change in Energy=-3.356697D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.422904 -0.242596 0.271146 2 6 0 -3.563715 1.071224 0.200066 3 6 0 -2.266067 1.807080 0.316342 4 6 0 -2.040897 -0.776251 0.458165 5 6 0 -1.353854 -0.148569 -0.866912 6 6 0 -1.378720 1.375057 -0.887726 7 6 0 -1.594188 1.457888 1.669453 8 6 0 -1.592075 -0.068249 1.796433 9 8 0 0.057144 -0.513155 -0.859573 10 8 0 -0.008731 1.799688 -0.698778 11 6 0 0.862996 0.669523 -0.778706 12 1 0 -0.596107 -0.418782 2.067442 13 1 0 -2.292508 -0.405112 2.583443 14 1 0 -0.561820 1.859835 1.672362 15 1 0 -2.131455 1.930609 2.505731 16 1 0 -4.233364 -0.956094 0.141808 17 1 0 -4.485559 1.603706 0.086638 18 1 0 -2.422003 2.911249 0.235743 19 1 0 -0.835489 -1.254923 0.540145 20 1 0 -1.771464 -0.621528 -1.777462 21 1 0 -1.706850 1.850228 -1.827463 22 1 0 1.458928 0.629993 0.144700 23 1 0 1.446207 0.732658 -1.711895 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.323254 0.000000 3 C 2.354035 1.496293 0.000000 4 C 1.493220 2.408059 2.597000 0.000000 5 C 2.363257 2.740405 2.461054 1.619210 0.000000 6 C 2.852800 2.459635 1.556858 2.622598 1.523971 7 C 2.862012 2.487498 1.550570 2.580338 3.011912 8 C 2.389316 2.781034 2.482297 1.579136 2.675184 9 O 3.669122 4.091907 3.487631 2.491471 1.457358 10 O 4.094906 3.738514 2.475094 3.479034 2.373464 11 C 4.505895 4.551387 3.504883 3.471701 2.364631 12 H 3.353879 3.809712 3.287793 2.192025 3.042635 13 H 2.578939 3.078315 3.167687 2.172063 3.584946 14 H 3.816991 3.435249 2.178540 3.257436 3.333005 15 H 3.374023 2.847104 2.197000 3.395264 4.037619 16 H 1.087498 2.135846 3.396446 2.222461 3.156135 17 H 2.138249 1.070608 2.240596 3.431996 3.713126 18 H 3.309047 2.165749 1.118034 3.713807 3.423343 19 H 2.791394 3.601364 3.387108 1.299560 1.863473 20 H 2.658503 3.160409 3.244500 2.257114 1.107786 21 H 3.424750 2.857563 2.215961 3.497724 2.245541 22 H 4.960814 5.042290 3.910318 3.784780 3.088893 23 H 5.347131 5.373038 4.364528 4.375599 3.054653 6 7 8 9 10 6 C 0.000000 7 C 2.567577 0.000000 8 C 3.055055 1.531412 0.000000 9 O 2.372307 3.606644 3.157884 0.000000 10 O 1.446680 2.870370 3.496034 2.319362 0.000000 11 C 2.352649 3.557072 3.633597 1.433410 1.429535 12 H 3.544483 2.162510 1.090078 3.000510 3.594245 13 H 4.006622 2.189475 1.106105 4.169760 4.566154 14 H 2.730638 1.107860 2.189595 3.524896 2.435536 15 H 3.520057 1.100674 2.188486 4.699704 3.846035 16 H 3.826642 3.889249 3.240750 4.428026 5.113555 17 H 3.264064 3.299484 3.753809 5.100251 4.549426 18 H 2.170370 2.202966 3.464382 4.367199 2.816519 19 H 3.041497 3.034848 1.886498 1.818302 3.398398 20 H 2.220862 4.029469 3.620915 2.048920 3.183249 21 H 1.102979 3.520660 4.101994 3.103879 2.039630 22 H 3.110188 3.511666 3.538980 2.068900 2.057588 23 H 3.012000 4.604723 4.709669 2.051341 2.069252 11 12 13 14 15 11 C 0.000000 12 H 3.378454 0.000000 13 H 4.734564 1.773195 0.000000 14 H 3.074847 2.312868 2.992546 0.000000 15 H 4.620023 2.840604 2.342557 1.778558 0.000000 16 H 5.427970 4.150470 3.167346 4.873631 4.282430 17 H 5.498051 4.810601 3.883151 4.239794 3.391266 18 H 4.104347 4.216411 4.065306 2.574807 2.489763 19 H 2.885778 1.757575 2.649556 3.325436 3.961145 20 H 3.099146 4.025650 4.397251 4.418335 4.998874 21 H 3.016300 4.642461 4.988552 3.682386 4.354690 22 H 1.099717 3.003337 4.592623 2.815969 4.489646 23 H 1.102253 4.447500 5.807103 4.093397 5.658898 16 17 18 19 20 16 H 0.000000 17 H 2.572784 0.000000 18 H 4.271555 2.447481 0.000000 19 H 3.434170 4.658373 4.468408 0.000000 20 H 3.139504 3.974022 4.117852 2.578477 0.000000 21 H 4.258725 3.383162 2.427762 4.000849 2.473105 22 H 5.909134 6.023987 4.502671 2.995602 3.961873 23 H 6.208512 6.259337 4.847948 3.772042 3.491636 21 22 23 21 H 0.000000 22 H 3.924353 0.000000 23 H 3.347251 1.859475 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 -1.912751 0.818232 0.679729 2 6 0 -1.972108 -0.491409 0.859499 3 6 0 -0.843770 -1.224722 0.205284 4 6 0 -0.774224 1.350004 -0.126919 5 6 0 0.448408 0.790720 0.775419 6 6 0 0.475892 -0.730252 0.866946 7 6 0 -0.856008 -0.937330 -1.318371 8 6 0 -0.951297 0.580910 -1.494694 9 8 0 1.697551 1.162436 0.123223 10 8 0 1.628242 -1.155800 0.102824 11 6 0 2.413657 -0.018226 -0.261347 12 1 0 -0.190699 0.923566 -2.196369 13 1 0 -1.938028 0.875552 -1.898448 14 1 0 0.076784 -1.333155 -1.766228 15 1 0 -1.697295 -1.452777 -1.806256 16 1 0 -2.598891 1.532574 1.128706 17 1 0 -2.731911 -1.022973 1.394606 18 1 0 -0.917971 -2.324586 0.391816 19 1 0 0.254682 1.830925 -0.758522 20 1 0 0.468730 1.304626 1.756580 21 1 0 0.614443 -1.161453 1.872646 22 1 0 2.533498 -0.019866 -1.354513 23 1 0 3.353516 -0.033081 0.314332 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0149430 1.1551020 1.0684788 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 388.8631863699 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\WLT_exercise 2_exo product_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998768 -0.048976 -0.006356 -0.004809 Ang= -5.69 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.138911862069E-02 A.U. after 13 cycles NFock= 12 Conv=0.51D-08 -V/T= 1.0000 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 -0.014025354 -0.069652637 -0.004024566 2 6 -0.000396936 0.015018702 0.000099824 3 6 0.006210292 0.035079714 0.000513860 4 6 0.077138768 0.051929241 -0.011076445 5 6 -0.005764654 -0.003604784 -0.005227782 6 6 -0.004587820 0.003822167 0.009376869 7 6 -0.000951394 0.000473228 -0.007934774 8 6 -0.004861436 0.007250300 0.004545690 9 8 -0.000866204 -0.003496631 -0.000983061 10 8 -0.001269402 0.005486867 0.000172565 11 6 0.004818437 -0.000513732 0.000335423 12 1 0.006369209 -0.002728718 0.004480779 13 1 0.001663750 -0.000314001 0.000609319 14 1 -0.000838170 0.000242949 0.000426081 15 1 -0.000509446 0.000727924 -0.000463181 16 1 -0.000294355 -0.000622108 0.003424083 17 1 -0.003200461 0.002634324 -0.000686214 18 1 0.001163496 -0.000763804 0.003150984 19 1 -0.060865304 -0.039671804 0.002119356 20 1 0.000928318 -0.001706588 0.002335973 21 1 0.000000590 -0.000519063 -0.001675673 22 1 -0.000052365 0.000168166 0.000156605 23 1 0.000190442 0.000760289 0.000324286 ------------------------------------------------------------------- Cartesian Forces: Max 0.077138768 RMS 0.017515065 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041709502 RMS 0.005188931 Search for a local minimum. Step number 22 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 21 22 DE= -3.47D-03 DEPred=-3.36D-04 R= 1.03D+01 TightC=F SS= 1.41D+00 RLast= 4.44D-01 DXNew= 2.5227D+00 1.3313D+00 Trust test= 1.03D+01 RLast= 4.44D-01 DXMaxT set to 1.50D+00 ITU= 1 -1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 0 0 1 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00262 0.00404 0.00652 0.00921 0.01801 Eigenvalues --- 0.01994 0.02375 0.02647 0.02877 0.03355 Eigenvalues --- 0.03902 0.04006 0.04172 0.04491 0.04989 Eigenvalues --- 0.05443 0.05771 0.06041 0.06457 0.06781 Eigenvalues --- 0.07273 0.07344 0.07769 0.07961 0.08283 Eigenvalues --- 0.08976 0.09651 0.10154 0.10314 0.11018 Eigenvalues --- 0.11474 0.11748 0.12642 0.14138 0.15324 Eigenvalues --- 0.15991 0.18327 0.19032 0.20286 0.21520 Eigenvalues --- 0.23001 0.24290 0.25834 0.26668 0.27742 Eigenvalues --- 0.30405 0.33274 0.35500 0.36964 0.37023 Eigenvalues --- 0.37060 0.37165 0.37232 0.37346 0.37469 Eigenvalues --- 0.38054 0.38212 0.39360 0.40589 0.42058 Eigenvalues --- 0.49916 0.60572 4.30000 RFO step: Lambda=-7.27401673D-03 EMin= 2.62429879D-03 Quartic linear search produced a step of 0.59466. Iteration 1 RMS(Cart)= 0.04070106 RMS(Int)= 0.01055850 Iteration 2 RMS(Cart)= 0.00303125 RMS(Int)= 0.00293382 Iteration 3 RMS(Cart)= 0.00028875 RMS(Int)= 0.00292377 Iteration 4 RMS(Cart)= 0.00000369 RMS(Int)= 0.00292377 Iteration 5 RMS(Cart)= 0.00000015 RMS(Int)= 0.00292377 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50059 0.03026 -0.00596 -0.00504 -0.00701 2.49358 R2 2.82178 0.00055 0.00335 0.00683 0.01059 2.83237 R3 2.05507 0.00022 0.00081 0.00008 0.00089 2.05596 R4 2.82758 0.00795 -0.01073 0.00889 0.00127 2.82885 R5 2.02316 0.00414 -0.00190 -0.00271 -0.00462 2.01854 R6 2.94204 -0.00359 -0.00289 -0.04497 -0.04813 2.89391 R7 2.93015 -0.00359 0.01173 -0.06842 -0.05732 2.87283 R8 2.11278 -0.00114 -0.00334 -0.00043 -0.00377 2.10901 R9 3.05986 0.00431 0.00765 0.05616 0.06283 3.12270 R10 2.98413 0.01416 -0.03248 -0.04356 -0.07680 2.90733 R11 2.45581 -0.04171 -0.03571 -0.02818 -0.06389 2.39193 R12 2.87989 0.01644 -0.00285 -0.01054 -0.01601 2.86387 R13 2.75401 0.00164 -0.00316 0.01383 0.01083 2.76484 R14 2.09341 -0.00154 -0.00196 -0.00086 -0.00282 2.09059 R15 2.73383 0.00136 -0.00512 -0.00425 -0.00996 2.72387 R16 2.08433 0.00120 -0.00242 0.00472 0.00230 2.08663 R17 2.89395 0.01162 0.00148 -0.00559 -0.00648 2.88747 R18 2.09355 -0.00069 -0.00076 -0.00188 -0.00263 2.09092 R19 2.07997 0.00021 -0.00218 0.00046 -0.00171 2.07826 R20 2.05995 0.00781 -0.00421 0.00853 0.00432 2.06427 R21 2.09024 -0.00052 -0.00098 -0.00348 -0.00447 2.08577 R22 2.70875 0.00510 -0.00251 0.00729 0.00564 2.71439 R23 2.70143 0.00438 -0.00088 0.00013 -0.00035 2.70108 R24 2.07816 0.00010 -0.00064 0.00360 0.00296 2.08112 R25 2.08296 -0.00013 -0.00033 0.00109 0.00076 2.08372 A1 2.04885 -0.00081 -0.00004 0.00857 -0.00044 2.04841 A2 2.17210 0.00129 0.00558 0.01627 0.01230 2.18440 A3 2.06027 -0.00030 -0.00153 -0.01308 -0.02353 2.03674 A4 1.97341 0.00221 -0.00444 0.00572 0.00385 1.97725 A5 2.20326 -0.00042 0.00162 0.00390 0.00412 2.20738 A6 2.10641 -0.00181 0.00276 -0.00978 -0.00847 2.09794 A7 1.87310 -0.00403 -0.00816 -0.01006 -0.01794 1.85516 A8 1.91012 -0.00067 -0.00476 0.00526 -0.00049 1.90963 A9 1.93813 0.00269 0.00482 0.00256 0.00812 1.94625 A10 1.94491 -0.00286 0.01891 0.00535 0.02548 1.97038 A11 1.87318 0.00398 -0.00292 0.02117 0.01821 1.89139 A12 1.92384 0.00085 -0.00757 -0.02356 -0.03208 1.89175 A13 1.72306 -0.00264 -0.00635 -0.05585 -0.05709 1.66597 A14 1.78131 -0.00059 0.00212 0.01165 0.01573 1.79704 A15 3.07843 -0.00296 -0.03756 -0.08060 -0.11629 2.96214 A16 1.98136 -0.00747 0.01856 -0.02663 -0.00680 1.97456 A17 1.37030 0.00074 -0.02234 0.00049 -0.01130 1.35900 A18 1.41826 0.00330 0.03235 0.06503 0.09918 1.51744 A19 1.97340 0.00259 -0.00266 0.02178 0.01762 1.99101 A20 1.88569 -0.00086 -0.00457 0.00287 -0.00001 1.88568 A21 1.92537 -0.00184 0.00421 -0.02465 -0.02097 1.90440 A22 1.84002 -0.00197 -0.00101 -0.00949 -0.01076 1.82926 A23 1.99267 0.00116 0.00812 0.02240 0.03067 2.02334 A24 1.83622 0.00066 -0.00535 -0.01582 -0.02108 1.81514 A25 1.85060 0.00464 -0.00281 -0.00726 -0.01150 1.83911 A26 1.93615 -0.00210 0.00785 0.01142 0.02025 1.95640 A27 1.94962 -0.00113 -0.00806 0.00415 -0.00353 1.94609 A28 1.85065 -0.00077 0.00748 0.01354 0.02075 1.87141 A29 2.03443 -0.00166 -0.00535 -0.01023 -0.01604 2.01839 A30 1.84061 0.00074 0.00280 -0.00967 -0.00669 1.83392 A31 1.87275 0.00588 0.00009 0.01636 0.01547 1.88822 A32 1.90114 -0.00175 0.00452 -0.00238 0.00312 1.90427 A33 1.93350 -0.00241 -0.00453 -0.02039 -0.02558 1.90792 A34 1.93913 -0.00138 -0.00187 0.01032 0.00874 1.94787 A35 1.94516 -0.00132 0.00017 0.00241 0.00281 1.94797 A36 1.87239 0.00083 0.00166 -0.00674 -0.00530 1.86709 A37 1.95642 0.00197 -0.00497 0.01134 0.00532 1.96174 A38 1.90308 0.00068 -0.01304 -0.02006 -0.03432 1.86876 A39 1.86133 -0.00069 0.03263 0.01682 0.05041 1.91174 A40 1.92020 -0.00092 -0.01407 -0.00416 -0.01752 1.90267 A41 1.94080 -0.00030 -0.00293 0.00265 -0.00259 1.93822 A42 1.87942 -0.00081 0.00480 -0.00723 -0.00193 1.87749 A43 1.91578 0.00095 0.00155 0.00385 0.00354 1.91932 A44 1.91571 0.00048 -0.00003 0.00121 -0.00232 1.91339 A45 1.88875 0.00143 0.00290 -0.00373 -0.00195 1.88680 A46 1.89902 0.00014 -0.00364 0.00154 -0.00216 1.89686 A47 1.87230 0.00007 -0.00073 0.00504 0.00487 1.87717 A48 1.88801 -0.00009 0.00358 0.00816 0.01191 1.89992 A49 1.90149 -0.00133 -0.00250 -0.00748 -0.00962 1.89187 A50 2.01111 -0.00008 0.00055 -0.00375 -0.00320 2.00791 D1 0.00593 -0.00015 0.00141 0.04849 0.05038 0.05631 D2 -3.12021 0.00108 0.01226 0.06023 0.07273 -3.04748 D3 -3.06694 -0.00339 -0.04345 -0.15700 -0.20141 3.01484 D4 0.09010 -0.00216 -0.03260 -0.14526 -0.17906 -0.08896 D5 -1.02780 0.00282 -0.00648 -0.02107 -0.02850 -1.05630 D6 1.00495 -0.00609 0.01180 -0.06365 -0.04933 0.95562 D7 -1.72603 -0.00579 -0.02208 -0.16901 -0.18440 -1.91043 D8 2.04959 0.00592 0.03604 0.17203 0.20307 2.25267 D9 -2.20084 -0.00299 0.05431 0.12945 0.18225 -2.01859 D10 1.35137 -0.00269 0.02044 0.02409 0.04717 1.39854 D11 1.08348 -0.00246 0.01636 0.00080 0.01665 1.10012 D12 -1.02953 0.00379 0.00114 -0.00266 -0.00300 -1.03253 D13 3.12580 0.00141 0.01068 0.02171 0.03226 -3.12513 D14 -2.07261 -0.00360 0.00618 -0.01009 -0.00403 -2.07664 D15 2.09757 0.00265 -0.00904 -0.01354 -0.02368 2.07390 D16 -0.03029 0.00027 0.00051 0.01083 0.01158 -0.01870 D17 -0.91612 0.00218 -0.02550 -0.01158 -0.03567 -0.95179 D18 -2.91774 0.00155 -0.03657 -0.02914 -0.06382 -2.98156 D19 1.31729 0.00270 -0.04010 -0.02706 -0.06630 1.25099 D20 1.17482 -0.00286 -0.02529 -0.00837 -0.03298 1.14185 D21 -0.82680 -0.00349 -0.03636 -0.02593 -0.06113 -0.88793 D22 -2.87495 -0.00234 -0.03988 -0.02386 -0.06361 -2.93856 D23 -3.00055 -0.00095 -0.02519 -0.02052 -0.04516 -3.04572 D24 1.28100 -0.00159 -0.03626 -0.03808 -0.07331 1.20769 D25 -0.76715 -0.00044 -0.03979 -0.03601 -0.07579 -0.84294 D26 0.86871 -0.00361 0.00469 -0.02960 -0.02551 0.84320 D27 2.96945 -0.00283 0.00503 -0.00910 -0.00396 2.96550 D28 -1.25816 -0.00431 0.00717 -0.03075 -0.02325 -1.28141 D29 -1.20019 0.00357 0.00612 -0.02380 -0.01865 -1.21884 D30 0.90055 0.00435 0.00646 -0.00329 0.00290 0.90345 D31 2.95612 0.00288 0.00860 -0.02494 -0.01639 2.93973 D32 3.00513 -0.00013 0.00253 -0.03829 -0.03620 2.96893 D33 -1.17732 0.00064 0.00288 -0.01778 -0.01465 -1.19196 D34 0.87826 -0.00083 0.00502 -0.03943 -0.03394 0.84432 D35 1.07386 0.00056 -0.00785 0.00625 0.00339 1.07725 D36 3.10333 -0.00093 -0.01358 0.00890 0.00027 3.10360 D37 -1.18137 -0.00159 -0.02024 -0.02130 -0.03529 -1.21666 D38 -0.79887 0.00477 -0.01261 0.02911 0.01545 -0.78341 D39 1.23060 0.00328 -0.01835 0.03176 0.01234 1.24294 D40 -3.05410 0.00261 -0.02501 0.00156 -0.02322 -3.07732 D41 -2.10915 -0.00180 -0.03248 -0.05386 -0.09329 -2.20244 D42 -0.07968 -0.00329 -0.03821 -0.05121 -0.09640 -0.17609 D43 1.91880 -0.00395 -0.04487 -0.08142 -0.13197 1.78684 D44 -1.05564 0.00228 -0.00485 0.01705 0.00536 -1.05028 D45 3.09705 0.00167 0.02630 0.02876 0.04696 -3.13917 D46 1.07227 0.00264 0.00978 0.03836 0.04082 1.11308 D47 0.78043 -0.00358 -0.00483 -0.04986 -0.05408 0.72635 D48 -1.35007 -0.00419 0.02632 -0.03815 -0.01247 -1.36254 D49 2.90833 -0.00322 0.00980 -0.02855 -0.01862 2.88971 D50 2.06046 0.00108 -0.02001 -0.00903 -0.01780 2.04266 D51 -0.07003 0.00047 0.01114 0.00269 0.02381 -0.04623 D52 -2.09482 0.00144 -0.00538 0.01229 0.01766 -2.07716 D53 -0.14185 -0.00011 0.01802 0.00442 0.02332 -0.11853 D54 1.91752 -0.00065 0.02920 0.02050 0.05099 1.96852 D55 -2.32388 -0.00122 0.03497 0.01201 0.04778 -2.27610 D56 -2.19821 0.00079 0.02566 -0.00479 0.02073 -2.17749 D57 -0.13884 0.00025 0.03684 0.01128 0.04840 -0.09044 D58 1.90295 -0.00033 0.04261 0.00279 0.04518 1.94813 D59 2.07841 0.00062 0.02857 0.00877 0.03757 2.11598 D60 -2.14540 0.00008 0.03975 0.02485 0.06525 -2.08015 D61 -0.10361 -0.00049 0.04552 0.01636 0.06203 -0.04159 D62 -2.04359 -0.00113 -0.00515 -0.00529 -0.00943 -2.05302 D63 0.07095 0.00037 -0.01125 0.01655 0.00531 0.07626 D64 2.18297 0.00107 -0.00504 0.02992 0.02509 2.20806 D65 2.16127 0.00309 -0.04608 -0.03034 -0.07733 2.08394 D66 0.15968 -0.00093 -0.05059 -0.03489 -0.08592 0.07376 D67 -2.00822 0.00102 -0.04975 -0.02495 -0.07450 -2.08272 D68 0.15823 -0.00041 0.00181 0.01976 0.02311 0.18134 D69 2.27893 0.00114 -0.02903 -0.00104 -0.02853 2.25040 D70 -1.92359 -0.00065 -0.03423 -0.01106 -0.04366 -1.96724 D71 -1.91822 -0.00111 -0.00267 0.00673 0.00439 -1.91383 D72 0.20248 0.00044 -0.03350 -0.01406 -0.04726 0.15522 D73 2.28315 -0.00135 -0.03870 -0.02409 -0.06238 2.22077 D74 2.27780 -0.00035 -0.00363 0.00672 0.00330 2.28110 D75 -1.88469 0.00120 -0.03446 -0.01408 -0.04834 -1.93303 D76 0.19598 -0.00059 -0.03966 -0.02410 -0.06347 0.13252 D77 0.02542 -0.00112 -0.01984 -0.03956 -0.05914 -0.03371 D78 2.07306 -0.00036 -0.01595 -0.03107 -0.04723 2.02583 D79 -2.02375 -0.00033 -0.01802 -0.03150 -0.04940 -2.07315 D80 -0.11873 0.00093 0.04510 0.04771 0.09211 -0.02662 D81 -2.17343 0.00004 0.04591 0.04347 0.08924 -2.08420 D82 1.91159 0.00107 0.04449 0.04763 0.09169 2.00329 Item Value Threshold Converged? Maximum Force 0.041710 0.000450 NO RMS Force 0.005189 0.000300 NO Maximum Displacement 0.228629 0.001800 NO RMS Displacement 0.041718 0.001200 NO Predicted change in Energy=-5.130512D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.413902 -0.239226 0.229330 2 6 0 -3.535616 1.073559 0.174728 3 6 0 -2.231258 1.795097 0.312344 4 6 0 -2.045973 -0.794107 0.488849 5 6 0 -1.351279 -0.135679 -0.858183 6 6 0 -1.381087 1.379156 -0.891550 7 6 0 -1.590793 1.431969 1.642407 8 6 0 -1.628527 -0.088340 1.790615 9 8 0 0.070294 -0.481643 -0.850019 10 8 0 -0.018650 1.835488 -0.776706 11 6 0 0.865271 0.712229 -0.773119 12 1 0 -0.627756 -0.446305 2.042768 13 1 0 -2.306173 -0.390331 2.607830 14 1 0 -0.553909 1.817637 1.662365 15 1 0 -2.135098 1.931953 2.456800 16 1 0 -4.241812 -0.944295 0.262793 17 1 0 -4.446430 1.623395 0.079467 18 1 0 -2.370349 2.901936 0.279080 19 1 0 -0.899403 -1.330298 0.491654 20 1 0 -1.746050 -0.647169 -1.756188 21 1 0 -1.756819 1.829251 -1.827228 22 1 0 1.425044 0.702817 0.175240 23 1 0 1.487781 0.756386 -1.682173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.319545 0.000000 3 C 2.354571 1.496965 0.000000 4 C 1.498824 2.409541 2.601819 0.000000 5 C 2.334056 2.701942 2.423302 1.652459 0.000000 6 C 2.829818 2.423290 1.531391 2.659069 1.515496 7 C 2.848404 2.462698 1.520238 2.548196 2.961053 8 C 2.376540 2.756463 2.468988 1.538494 2.663688 9 O 3.655596 4.058491 3.439734 2.523646 1.463088 10 O 4.104178 3.722205 2.466433 3.553370 2.380764 11 C 4.496831 4.516279 3.455332 3.512399 2.374716 12 H 3.330773 3.775607 3.254146 2.132362 3.005909 13 H 2.628148 3.094268 3.170325 2.172745 3.604153 14 H 3.803135 3.414278 2.153268 3.228716 3.287006 15 H 3.363180 2.811786 2.150969 3.363358 3.984794 16 H 1.087969 2.139674 3.398389 2.212547 3.204002 17 H 2.134931 1.068165 2.233988 3.431342 3.681507 18 H 3.310343 2.170644 1.116040 3.716175 3.399849 19 H 2.753535 3.581703 3.402070 1.265753 1.858323 20 H 2.624962 3.145137 3.237115 2.269744 1.106291 21 H 3.354690 2.782627 2.191809 3.511385 2.228107 22 H 4.930088 4.974495 3.818431 3.793032 3.078799 23 H 5.354585 5.364997 4.346063 4.427728 3.087879 6 7 8 9 10 6 C 0.000000 7 C 2.543169 0.000000 8 C 3.067374 1.527982 0.000000 9 O 2.360255 3.554336 3.164432 0.000000 10 O 1.441410 2.913171 3.589423 2.319996 0.000000 11 C 2.346261 3.519239 3.665061 1.436395 1.429350 12 H 3.536953 2.148404 1.092365 2.976028 3.677910 13 H 4.028962 2.182794 1.103741 4.196744 4.652109 14 H 2.720106 1.106466 2.191803 3.462426 2.497176 15 H 3.476430 1.099767 2.186778 4.650188 3.865775 16 H 3.861953 3.818097 3.145815 4.477349 5.161671 17 H 3.224726 3.260996 3.714652 5.069115 4.514782 18 H 2.160526 2.151086 3.431732 4.322060 2.789710 19 H 3.080003 3.071217 1.939428 1.860273 3.522310 20 H 2.233112 3.987151 3.592480 2.036578 3.179133 21 H 1.104197 3.496250 4.096632 3.103789 2.030976 22 H 3.077312 3.432129 3.543961 2.071098 2.067220 23 H 3.040285 4.581142 4.741855 2.057781 2.062442 11 12 13 14 15 11 C 0.000000 12 H 3.391246 0.000000 13 H 4.764925 1.771867 0.000000 14 H 3.027802 2.296866 2.973123 0.000000 15 H 4.574092 2.845981 2.333469 1.773233 0.000000 16 H 5.468041 4.059273 3.090756 4.815361 4.186252 17 H 5.456308 4.766600 3.876650 4.206545 3.330042 18 H 4.046131 4.166286 4.033140 2.527575 2.395553 19 H 2.980879 1.805877 2.709381 3.376305 4.003876 20 H 3.103769 3.965223 4.407308 4.379838 4.955047 21 H 3.038789 4.629233 4.989797 3.691123 4.301922 22 H 1.101281 3.003686 4.586333 2.714889 4.403510 23 H 1.102655 4.449398 5.840648 4.059641 5.624794 16 17 18 19 20 16 H 0.000000 17 H 2.582346 0.000000 18 H 4.277398 2.446350 0.000000 19 H 3.372398 4.634178 4.485608 0.000000 20 H 3.223879 3.977077 4.138624 2.497252 0.000000 21 H 4.270355 3.303312 2.442049 4.011873 2.477462 22 H 5.902025 5.943976 4.387700 3.104308 3.950787 23 H 6.285176 6.250595 4.830638 3.844271 3.526061 21 22 23 21 H 0.000000 22 H 3.924663 0.000000 23 H 3.420454 1.859244 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 -1.910050 0.697655 0.787171 2 6 0 -1.919880 -0.621299 0.825423 3 6 0 -0.780405 -1.243502 0.080194 4 6 0 -0.840888 1.355194 -0.031980 5 6 0 0.423570 0.723593 0.824085 6 6 0 0.497316 -0.789769 0.792031 7 6 0 -0.832051 -0.809753 -1.375938 8 6 0 -1.018152 0.706333 -1.415641 9 8 0 1.665878 1.171945 0.194581 10 8 0 1.683872 -1.143727 0.054154 11 6 0 2.405927 0.040610 -0.290845 12 1 0 -0.261422 1.140715 -2.072858 13 1 0 -2.007846 0.973724 -1.824607 14 1 0 0.103630 -1.118677 -1.879262 15 1 0 -1.656667 -1.332450 -1.882182 16 1 0 -2.701823 1.341262 1.164722 17 1 0 -2.656676 -1.237513 1.292742 18 1 0 -0.826933 -2.357949 0.117459 19 1 0 0.148342 1.973171 -0.523567 20 1 0 0.449395 1.188003 1.827847 21 1 0 0.611202 -1.283562 1.773076 22 1 0 2.474921 0.108565 -1.387860 23 1 0 3.373561 0.024587 0.237619 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0270623 1.1603084 1.0705767 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.4843158754 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\WLT_exercise 2_exo product_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998953 -0.043656 -0.004075 -0.013043 Ang= -5.24 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.397620249350E-02 A.U. after 13 cycles NFock= 12 Conv=0.68D-08 -V/T= 0.9999 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 -0.017928706 -0.075770437 0.014755858 2 6 -0.005009562 0.019002493 -0.001216606 3 6 -0.005813032 0.042519289 -0.005148622 4 6 0.071587026 0.050742823 -0.036478112 5 6 0.006851125 -0.013046282 -0.002444701 6 6 -0.002753944 0.003405578 -0.001979424 7 6 0.004131343 0.001281649 0.006990870 8 6 0.006010782 0.006795605 0.016092848 9 8 -0.001295621 -0.000727721 -0.001352955 10 8 0.000640829 0.004754672 0.000594896 11 6 0.004361688 -0.003526030 0.001247337 12 1 0.007508242 -0.002625555 0.008058623 13 1 -0.000205503 -0.001340971 0.000297439 14 1 0.001110058 -0.000220564 0.001371124 15 1 -0.000098466 0.000533493 0.003595620 16 1 -0.000540799 0.000058712 -0.005384055 17 1 -0.004869795 0.003047282 -0.001714766 18 1 -0.000886664 0.002301147 -0.000221282 19 1 -0.061509013 -0.038538459 0.004254842 20 1 -0.000611868 0.000061129 0.001800156 21 1 0.000414937 0.000730570 -0.003244909 22 1 -0.000868641 0.000370102 -0.000386393 23 1 -0.000224415 0.000191478 0.000512213 ------------------------------------------------------------------- Cartesian Forces: Max 0.075770437 RMS 0.018573276 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.039382442 RMS 0.006364181 Search for a local minimum. Step number 23 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 22 23 DE= -5.37D-03 DEPred=-5.13D-03 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 6.53D-01 DXNew= 2.5227D+00 1.9593D+00 Trust test= 1.05D+00 RLast= 6.53D-01 DXMaxT set to 1.96D+00 ITU= 1 1 -1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 0 0 ITU= 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00120 0.00402 0.00522 0.00930 0.01678 Eigenvalues --- 0.01938 0.02513 0.02643 0.02812 0.03414 Eigenvalues --- 0.03936 0.04196 0.04371 0.04568 0.04921 Eigenvalues --- 0.05294 0.05448 0.05873 0.06761 0.06945 Eigenvalues --- 0.07362 0.07390 0.07800 0.08038 0.08668 Eigenvalues --- 0.08855 0.09629 0.09938 0.10529 0.11452 Eigenvalues --- 0.11752 0.12220 0.12494 0.14961 0.15924 Eigenvalues --- 0.16959 0.19015 0.19691 0.21290 0.22061 Eigenvalues --- 0.23472 0.24593 0.26350 0.27558 0.30171 Eigenvalues --- 0.30382 0.35165 0.35750 0.36902 0.37030 Eigenvalues --- 0.37112 0.37224 0.37317 0.37370 0.37906 Eigenvalues --- 0.38210 0.38608 0.39926 0.40705 0.43086 Eigenvalues --- 0.53244 0.61732 3.91342 RFO step: Lambda=-1.34266096D-02 EMin= 1.20064247D-03 Quartic linear search produced a step of 0.36050. Iteration 1 RMS(Cart)= 0.04539725 RMS(Int)= 0.01886839 Iteration 2 RMS(Cart)= 0.00946616 RMS(Int)= 0.00873214 Iteration 3 RMS(Cart)= 0.00110021 RMS(Int)= 0.00867452 Iteration 4 RMS(Cart)= 0.00004972 RMS(Int)= 0.00867431 Iteration 5 RMS(Cart)= 0.00000447 RMS(Int)= 0.00867431 Iteration 6 RMS(Cart)= 0.00000023 RMS(Int)= 0.00867431 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49358 0.03683 -0.00253 0.00971 0.01640 2.50998 R2 2.83237 0.00400 0.00382 0.00676 0.00833 2.84070 R3 2.05596 0.00021 0.00032 -0.00412 -0.00379 2.05217 R4 2.82885 0.01281 0.00046 0.00618 0.01772 2.84658 R5 2.01854 0.00587 -0.00166 0.00663 0.00497 2.02351 R6 2.89391 0.00947 -0.01735 -0.01052 -0.02330 2.87061 R7 2.87283 0.01913 -0.02066 0.02440 -0.00077 2.87207 R8 2.10901 0.00240 -0.00136 -0.00447 -0.00583 2.10318 R9 3.12270 0.00545 0.02265 0.08802 0.10616 3.22885 R10 2.90733 0.03045 -0.02769 -0.03858 -0.06763 2.83970 R11 2.39193 -0.03938 -0.02303 -0.08276 -0.10579 2.28614 R12 2.86387 0.01917 -0.00577 -0.00265 -0.01060 2.85327 R13 2.76484 -0.00092 0.00390 0.00245 0.00602 2.77085 R14 2.09059 -0.00127 -0.00102 -0.00846 -0.00948 2.08111 R15 2.72387 0.00271 -0.00359 -0.00802 -0.01226 2.71161 R16 2.08663 0.00291 0.00083 0.00087 0.00170 2.08833 R17 2.88747 0.01586 -0.00234 -0.00654 -0.01884 2.86862 R18 2.09092 0.00099 -0.00095 -0.00553 -0.00648 2.08444 R19 2.07826 0.00295 -0.00062 -0.00184 -0.00246 2.07580 R20 2.06427 0.00960 0.00156 0.01045 0.01201 2.07628 R21 2.08577 0.00071 -0.00161 -0.00909 -0.01070 2.07507 R22 2.71439 0.00272 0.00203 -0.00426 -0.00072 2.71367 R23 2.70108 0.00593 -0.00013 0.00736 0.00849 2.70957 R24 2.08112 -0.00078 0.00107 -0.00204 -0.00098 2.08014 R25 2.08372 -0.00054 0.00027 -0.00420 -0.00393 2.07979 A1 2.04841 -0.00041 -0.00016 -0.02824 -0.04498 2.00344 A2 2.18440 -0.00149 0.00443 0.00576 0.00572 2.19013 A3 2.03674 0.00208 -0.00848 0.00116 -0.01654 2.02020 A4 1.97725 0.00088 0.00139 0.00951 0.01368 1.99093 A5 2.20738 -0.00036 0.00148 -0.00249 -0.00241 2.20498 A6 2.09794 -0.00054 -0.00305 -0.00762 -0.01213 2.08581 A7 1.85516 -0.00429 -0.00647 -0.01530 -0.02033 1.83483 A8 1.90963 0.00003 -0.00018 0.00170 -0.00052 1.90911 A9 1.94625 0.00209 0.00293 0.00505 0.00964 1.95589 A10 1.97038 -0.00416 0.00918 0.02751 0.03850 2.00889 A11 1.89139 0.00420 0.00656 0.00832 0.01516 1.90655 A12 1.89175 0.00211 -0.01157 -0.02622 -0.04058 1.85117 A13 1.66597 -0.00006 -0.02058 -0.05399 -0.06207 1.60390 A14 1.79704 0.00069 0.00567 0.06483 0.07399 1.87103 A15 2.96214 -0.00778 -0.04192 -0.22671 -0.26226 2.69989 A16 1.97456 -0.00513 -0.00245 0.02094 0.02148 1.99604 A17 1.35900 -0.00291 -0.00407 -0.06663 -0.03221 1.32678 A18 1.51744 0.00726 0.03576 0.16345 0.19409 1.71153 A19 1.99101 0.00326 0.00635 0.00370 0.00402 1.99504 A20 1.88568 -0.00133 0.00000 0.00949 0.01405 1.89973 A21 1.90440 -0.00131 -0.00756 -0.01608 -0.02306 1.88134 A22 1.82926 -0.00075 -0.00388 -0.00527 -0.00812 1.82114 A23 2.02334 -0.00136 0.01106 0.01522 0.02721 2.05054 A24 1.81514 0.00130 -0.00760 -0.00731 -0.01506 1.80008 A25 1.83911 0.00419 -0.00415 -0.02528 -0.02953 1.80957 A26 1.95640 -0.00057 0.00730 0.02700 0.03460 1.99101 A27 1.94609 -0.00125 -0.00127 0.00027 -0.00051 1.94557 A28 1.87141 -0.00247 0.00748 0.00999 0.01763 1.88903 A29 2.01839 -0.00148 -0.00578 -0.00662 -0.01441 2.00398 A30 1.83392 0.00134 -0.00241 -0.00244 -0.00468 1.82924 A31 1.88822 0.00374 0.00558 0.02093 0.02179 1.91001 A32 1.90427 0.00007 0.00113 -0.00110 0.00416 1.90843 A33 1.90792 -0.00043 -0.00922 -0.01609 -0.02687 1.88105 A34 1.94787 -0.00270 0.00315 0.00078 0.00611 1.95398 A35 1.94797 -0.00088 0.00101 -0.00636 -0.00494 1.94304 A36 1.86709 0.00017 -0.00191 0.00104 -0.00169 1.86540 A37 1.96174 0.00059 0.00192 -0.02577 -0.02230 1.93944 A38 1.86876 0.00303 -0.01237 0.00189 -0.01450 1.85426 A39 1.91174 -0.00157 0.01817 0.03113 0.05199 1.96373 A40 1.90267 -0.00074 -0.00632 0.00096 -0.00065 1.90203 A41 1.93822 0.00019 -0.00093 -0.00694 -0.01414 1.92408 A42 1.87749 -0.00149 -0.00070 -0.00016 -0.00044 1.87705 A43 1.91932 0.00099 0.00128 0.00024 -0.00155 1.91777 A44 1.91339 -0.00044 -0.00084 -0.00634 -0.01079 1.90261 A45 1.88680 0.00265 -0.00070 0.00234 0.00122 1.88803 A46 1.89686 0.00007 -0.00078 -0.00324 -0.00419 1.89267 A47 1.87717 -0.00090 0.00175 -0.00040 0.00166 1.87883 A48 1.89992 -0.00045 0.00429 0.01188 0.01602 1.91594 A49 1.89187 -0.00141 -0.00347 -0.01259 -0.01570 1.87617 A50 2.00791 0.00025 -0.00115 0.00195 0.00083 2.00874 D1 0.05631 -0.00285 0.01816 0.05146 0.07239 0.12870 D2 -3.04748 -0.00195 0.02622 0.07024 0.09341 -2.95407 D3 3.01484 -0.00141 -0.07261 -0.09058 -0.15510 2.85974 D4 -0.08896 -0.00051 -0.06455 -0.07180 -0.13408 -0.22304 D5 -1.05630 0.00367 -0.01027 -0.05133 -0.06337 -1.11967 D6 0.95562 -0.00157 -0.01778 -0.03166 -0.04629 0.90934 D7 -1.91043 -0.01105 -0.06648 -0.23495 -0.26169 -2.17212 D8 2.25267 0.00271 0.07321 0.07770 0.13839 2.39106 D9 -2.01859 -0.00254 0.06570 0.09737 0.15548 -1.86311 D10 1.39854 -0.01201 0.01701 -0.10592 -0.05993 1.33862 D11 1.10012 -0.00307 0.00600 0.02669 0.02682 1.12694 D12 -1.03253 0.00450 -0.00108 0.00184 -0.00688 -1.03941 D13 -3.12513 0.00053 0.01163 0.03023 0.03790 -3.08723 D14 -2.07664 -0.00390 -0.00145 0.00931 0.00755 -2.06909 D15 2.07390 0.00367 -0.00854 -0.01554 -0.02615 2.04775 D16 -0.01870 -0.00031 0.00417 0.01285 0.01863 -0.00007 D17 -0.95179 0.00280 -0.01286 -0.02314 -0.03248 -0.98427 D18 -2.98156 0.00357 -0.02301 -0.03386 -0.05316 -3.03473 D19 1.25099 0.00307 -0.02390 -0.04865 -0.07008 1.18091 D20 1.14185 -0.00240 -0.01189 -0.01511 -0.02442 1.11743 D21 -0.88793 -0.00163 -0.02204 -0.02584 -0.04510 -0.93303 D22 -2.93856 -0.00213 -0.02293 -0.04062 -0.06202 -3.00058 D23 -3.04572 0.00049 -0.01628 -0.02505 -0.04045 -3.08617 D24 1.20769 0.00126 -0.02643 -0.03578 -0.06114 1.14656 D25 -0.84294 0.00076 -0.02732 -0.05056 -0.07806 -0.92099 D26 0.84320 -0.00252 -0.00920 -0.01393 -0.02563 0.81757 D27 2.96550 -0.00349 -0.00143 -0.00090 -0.00186 2.96364 D28 -1.28141 -0.00349 -0.00838 -0.00934 -0.01649 -1.29791 D29 -1.21884 0.00545 -0.00672 -0.01310 -0.02406 -1.24290 D30 0.90345 0.00448 0.00105 -0.00007 -0.00028 0.90317 D31 2.93973 0.00448 -0.00591 -0.00852 -0.01492 2.92481 D32 2.96893 0.00136 -0.01305 -0.02299 -0.03872 2.93021 D33 -1.19196 0.00040 -0.00528 -0.00996 -0.01495 -1.20691 D34 0.84432 0.00039 -0.01224 -0.01840 -0.02958 0.81473 D35 1.07725 0.00112 0.00122 0.04890 0.05784 1.13509 D36 3.10360 0.00121 0.00010 0.05075 0.05944 -3.12014 D37 -1.21666 0.00140 -0.01272 0.03907 0.03748 -1.17918 D38 -0.78341 0.00154 0.00557 -0.00227 0.00097 -0.78244 D39 1.24294 0.00164 0.00445 -0.00042 0.00257 1.24552 D40 -3.07732 0.00183 -0.00837 -0.01210 -0.01939 -3.09671 D41 -2.20244 -0.00671 -0.03363 -0.14902 -0.19674 -2.39918 D42 -0.17609 -0.00662 -0.03475 -0.14716 -0.19514 -0.37122 D43 1.78684 -0.00643 -0.04757 -0.15885 -0.21710 1.56974 D44 -1.05028 0.00136 0.00193 0.01130 -0.00377 -1.05405 D45 -3.13917 -0.00005 0.01693 0.02406 0.01861 -3.12056 D46 1.11308 0.00087 0.01471 0.00707 0.00000 1.11309 D47 0.72635 -0.00003 -0.01950 -0.01176 -0.03041 0.69594 D48 -1.36254 -0.00144 -0.00450 0.00100 -0.00802 -1.37057 D49 2.88971 -0.00053 -0.00671 -0.01599 -0.02664 2.86307 D50 2.04266 0.00092 -0.00642 -0.01412 0.01893 2.06159 D51 -0.04623 -0.00049 0.00858 -0.00136 0.04131 -0.00492 D52 -2.07716 0.00043 0.00637 -0.01835 0.02270 -2.05446 D53 -0.11853 -0.00069 0.00841 -0.00174 0.01077 -0.10776 D54 1.96852 -0.00041 0.01838 0.02145 0.04400 2.01252 D55 -2.27610 -0.00131 0.01722 0.02141 0.04169 -2.23441 D56 -2.17749 -0.00033 0.00747 -0.01189 -0.00328 -2.18076 D57 -0.09044 -0.00006 0.01745 0.01130 0.02996 -0.06048 D58 1.94813 -0.00096 0.01629 0.01126 0.02764 1.97577 D59 2.11598 -0.00074 0.01355 -0.00724 0.00686 2.12285 D60 -2.08015 -0.00047 0.02352 0.01595 0.04010 -2.04005 D61 -0.04159 -0.00136 0.02236 0.01591 0.03778 -0.00381 D62 -2.05302 -0.00178 -0.00340 0.01743 0.01735 -2.03567 D63 0.07626 0.00095 0.00192 0.02375 0.02482 0.10108 D64 2.20806 -0.00033 0.00905 0.03514 0.04485 2.25292 D65 2.08394 0.00226 -0.02788 -0.05316 -0.08084 2.00311 D66 0.07376 -0.00101 -0.03097 -0.04306 -0.07484 -0.00108 D67 -2.08272 0.00129 -0.02686 -0.03923 -0.06461 -2.14733 D68 0.18134 -0.00148 0.00833 -0.00884 0.00498 0.18632 D69 2.25040 0.00218 -0.01029 -0.02175 -0.02661 2.22378 D70 -1.96724 0.00000 -0.01574 -0.02551 -0.03590 -2.00315 D71 -1.91383 -0.00234 0.00158 -0.02150 -0.01864 -1.93247 D72 0.15522 0.00132 -0.01704 -0.03441 -0.05022 0.10500 D73 2.22077 -0.00087 -0.02249 -0.03817 -0.05952 2.16125 D74 2.28110 -0.00011 0.00119 -0.01902 -0.01726 2.26384 D75 -1.93303 0.00354 -0.01743 -0.03193 -0.04885 -1.98188 D76 0.13252 0.00136 -0.02288 -0.03569 -0.05814 0.07437 D77 -0.03371 -0.00168 -0.02132 -0.05115 -0.07187 -0.10558 D78 2.02583 -0.00070 -0.01703 -0.03749 -0.05442 1.97141 D79 -2.07315 -0.00093 -0.01781 -0.03738 -0.05496 -2.12811 D80 -0.02662 0.00135 0.03321 0.05867 0.09134 0.06473 D81 -2.08420 0.00003 0.03217 0.05468 0.08672 -1.99748 D82 2.00329 0.00095 0.03305 0.05278 0.08570 2.08899 Item Value Threshold Converged? Maximum Force 0.039382 0.000450 NO RMS Force 0.006364 0.000300 NO Maximum Displacement 0.268689 0.001800 NO RMS Displacement 0.047598 0.001200 NO Predicted change in Energy=-9.950277D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.405922 -0.262732 0.176488 2 6 0 -3.506920 1.061052 0.136922 3 6 0 -2.195759 1.782671 0.307792 4 6 0 -2.046164 -0.780054 0.554841 5 6 0 -1.339061 -0.113720 -0.850663 6 6 0 -1.368692 1.394865 -0.905923 7 6 0 -1.586054 1.410188 1.649211 8 6 0 -1.649867 -0.095371 1.832449 9 8 0 0.088051 -0.449881 -0.867876 10 8 0 -0.015965 1.872139 -0.869274 11 6 0 0.873319 0.750023 -0.792243 12 1 0 -0.646823 -0.467740 2.082310 13 1 0 -2.314804 -0.348445 2.668866 14 1 0 -0.550871 1.788006 1.697591 15 1 0 -2.153050 1.932293 2.431865 16 1 0 -4.230873 -0.953828 0.321936 17 1 0 -4.412400 1.625955 0.049783 18 1 0 -2.325934 2.887855 0.324911 19 1 0 -1.041587 -1.434785 0.394524 20 1 0 -1.735877 -0.662075 -1.719372 21 1 0 -1.791967 1.816778 -1.835476 22 1 0 1.402376 0.759689 0.172994 23 1 0 1.522350 0.780595 -1.680552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.328222 0.000000 3 C 2.380212 1.506344 0.000000 4 C 1.503235 2.387078 2.578948 0.000000 5 C 2.312824 2.656130 2.381648 1.708636 0.000000 6 C 2.840695 2.402286 1.519059 2.706118 1.509887 7 C 2.877412 2.469543 1.519832 2.491287 2.938141 8 C 2.419493 2.767810 2.479843 1.502706 2.701116 9 O 3.651516 4.026954 3.403274 2.586119 1.466271 10 O 4.140423 3.722507 2.478909 3.630970 2.386329 11 C 4.502890 4.488494 3.419895 3.560780 2.375730 12 H 3.359585 3.781784 3.257678 2.094959 3.034279 13 H 2.722101 3.133458 3.182844 2.174294 3.659816 14 H 3.830222 3.420873 2.153422 3.183821 3.275882 15 H 3.387411 2.803353 2.129765 3.300223 3.952688 16 H 1.085961 2.148972 3.410325 2.203950 3.231616 17 H 2.143873 1.070795 2.237102 3.412190 3.644542 18 H 3.333857 2.183409 1.112955 3.685743 3.371253 19 H 2.647890 3.517588 3.419306 1.209772 1.839617 20 H 2.557892 3.090564 3.208998 2.298313 1.101277 21 H 3.313188 2.720761 2.181241 3.538612 2.214002 22 H 4.915800 4.918670 3.743160 3.795925 3.053882 23 H 5.368892 5.354945 4.333821 4.490758 3.110658 6 7 8 9 10 6 C 0.000000 7 C 2.564409 0.000000 8 C 3.130263 1.518010 0.000000 9 O 2.350879 3.549396 3.230757 0.000000 10 O 1.434923 3.003555 3.720221 2.324349 0.000000 11 C 2.335670 3.527751 3.737669 1.436014 1.433843 12 H 3.594430 2.143908 1.098720 3.040387 3.819014 13 H 4.088199 2.159528 1.098080 4.276978 4.768028 14 H 2.757114 1.103037 2.184740 3.463810 2.623356 15 H 3.470573 1.098465 2.173457 4.646028 3.932972 16 H 3.900779 3.787519 3.111300 4.508072 5.212535 17 H 3.198584 3.254683 3.711125 5.040362 4.498212 18 H 2.158769 2.117710 3.410187 4.288420 2.791722 19 H 3.131306 3.156668 2.057101 1.959533 3.685761 20 H 2.242214 3.957786 3.597775 2.024052 3.178522 21 H 1.105098 3.514366 4.138863 3.099752 2.022571 22 H 3.040778 3.396039 3.577864 2.067346 2.082201 23 H 3.055405 4.598466 4.813674 2.057117 2.053304 11 12 13 14 15 11 C 0.000000 12 H 3.472295 0.000000 13 H 4.832187 1.772129 0.000000 14 H 3.050409 2.290329 2.935857 0.000000 15 H 4.577286 2.855008 2.298717 1.768321 0.000000 16 H 5.495205 4.022513 3.089642 4.790876 4.135075 17 H 5.423568 4.763853 3.893297 4.201540 3.297396 18 H 4.006691 4.143415 3.995983 2.498953 2.319966 19 H 3.138258 1.984851 2.823800 3.510722 4.089416 20 H 3.108294 3.959367 4.437359 4.368383 4.912998 21 H 3.054513 4.677545 5.025002 3.744825 4.284149 22 H 1.100762 3.057987 4.612458 2.682724 4.372478 23 H 1.100577 4.519157 5.908970 4.089618 5.634444 16 17 18 19 20 16 H 0.000000 17 H 2.600442 0.000000 18 H 4.288045 2.453860 0.000000 19 H 3.226163 4.566109 4.509945 0.000000 20 H 3.236829 3.940655 4.138751 2.355350 0.000000 21 H 4.275389 3.233773 2.469737 4.013556 2.482204 22 H 5.889976 5.880240 4.295634 3.292073 3.930788 23 H 6.333858 6.239388 4.824077 3.973364 3.563544 21 22 23 21 H 0.000000 22 H 3.918574 0.000000 23 H 3.475971 1.857542 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 -1.897488 0.599123 0.911143 2 6 0 -1.849542 -0.725821 0.831159 3 6 0 -0.715052 -1.249933 -0.009859 4 6 0 -0.928468 1.320038 0.016158 5 6 0 0.413496 0.664668 0.846254 6 6 0 0.547934 -0.834307 0.724758 7 6 0 -0.845012 -0.710529 -1.424795 8 6 0 -1.121468 0.781206 -1.373280 9 8 0 1.644093 1.189563 0.246199 10 8 0 1.760353 -1.120079 0.012454 11 6 0 2.404530 0.114979 -0.327507 12 1 0 -0.392062 1.301937 -2.008884 13 1 0 -2.121548 0.996258 -1.772496 14 1 0 0.074343 -0.940314 -1.989308 15 1 0 -1.664748 -1.252029 -1.916156 16 1 0 -2.751555 1.179913 1.246652 17 1 0 -2.552818 -1.412910 1.255321 18 1 0 -0.738888 -2.359003 -0.099667 19 1 0 -0.029668 2.093065 -0.224950 20 1 0 0.425583 1.095615 1.859639 21 1 0 0.651907 -1.370120 1.685661 22 1 0 2.415036 0.240866 -1.420996 23 1 0 3.395270 0.114301 0.151767 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0147949 1.1450360 1.0650138 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 388.7882589600 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\WLT_exercise 2_exo product_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999294 -0.032960 -0.009394 -0.015390 Ang= -4.31 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.170582615272E-01 A.U. after 13 cycles NFock= 12 Conv=0.70D-08 -V/T= 0.9995 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 -0.013502956 -0.054519852 0.035409091 2 6 -0.006841675 0.012975155 -0.000167677 3 6 -0.013680279 0.041987701 -0.001557978 4 6 0.062264743 0.032790397 -0.069751135 5 6 0.019810053 -0.017174128 0.003579807 6 6 -0.004958110 0.001514509 -0.005297637 7 6 0.004197577 0.007788208 0.007084146 8 6 0.014180913 0.002355213 0.017699872 9 8 -0.005447845 0.000931245 -0.000370774 10 8 0.002515661 0.001905248 0.002378986 11 6 0.004054701 -0.003693031 0.001828216 12 1 0.006038968 -0.001946023 0.009144071 13 1 -0.003011366 -0.004220311 0.001292343 14 1 0.002741597 0.000219413 0.000957563 15 1 -0.000276383 0.001510364 0.006124103 16 1 -0.001899071 -0.000665864 -0.012711319 17 1 -0.003632402 0.002121685 -0.003169743 18 1 -0.002801576 0.004527236 -0.003112537 19 1 -0.057312596 -0.032266025 0.014375537 20 1 -0.002225276 0.000462977 0.000493743 21 1 0.000417514 0.002253665 -0.003928472 22 1 -0.001286581 0.001342337 -0.000194755 23 1 0.000654389 -0.000200120 -0.000105453 ------------------------------------------------------------------- Cartesian Forces: Max 0.069751135 RMS 0.018206384 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.034176737 RMS 0.006904488 Search for a local minimum. Step number 24 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 23 24 DE= -1.31D-02 DEPred=-9.95D-03 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 7.67D-01 DXNew= 3.2951D+00 2.3023D+00 Trust test= 1.31D+00 RLast= 7.67D-01 DXMaxT set to 2.30D+00 ITU= 1 1 1 -1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 0 ITU= 0 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00069 0.00271 0.00413 0.00731 0.01563 Eigenvalues --- 0.01862 0.02503 0.02719 0.02831 0.03305 Eigenvalues --- 0.03874 0.03942 0.04315 0.04386 0.04756 Eigenvalues --- 0.05277 0.05480 0.06227 0.06786 0.06964 Eigenvalues --- 0.07399 0.07638 0.07929 0.08029 0.08273 Eigenvalues --- 0.08891 0.09617 0.09926 0.10448 0.11465 Eigenvalues --- 0.11758 0.12386 0.13688 0.15851 0.15983 Eigenvalues --- 0.16918 0.18947 0.19935 0.20981 0.22997 Eigenvalues --- 0.24316 0.25080 0.25985 0.28155 0.30128 Eigenvalues --- 0.31548 0.35537 0.35903 0.36647 0.37026 Eigenvalues --- 0.37118 0.37208 0.37242 0.37388 0.37815 Eigenvalues --- 0.38235 0.39328 0.40438 0.41228 0.46646 Eigenvalues --- 0.60711 0.70583 3.75185 RFO step: Lambda=-1.75289165D-02 EMin= 6.89533023D-04 Quartic linear search produced a step of 0.65732. Iteration 1 RMS(Cart)= 0.05809254 RMS(Int)= 0.02334102 Iteration 2 RMS(Cart)= 0.01748433 RMS(Int)= 0.01280998 Iteration 3 RMS(Cart)= 0.00107574 RMS(Int)= 0.01275023 Iteration 4 RMS(Cart)= 0.00004502 RMS(Int)= 0.01275013 Iteration 5 RMS(Cart)= 0.00000222 RMS(Int)= 0.01275013 Iteration 6 RMS(Cart)= 0.00000013 RMS(Int)= 0.01275013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50998 0.03184 0.01078 0.02238 0.04209 2.55206 R2 2.84070 0.00400 0.00548 0.00101 0.00485 2.84555 R3 2.05217 0.00016 -0.00249 -0.01064 -0.01314 2.03903 R4 2.84658 0.01362 0.01165 0.04689 0.07053 2.91711 R5 2.02351 0.00445 0.00327 0.01652 0.01979 2.04330 R6 2.87061 0.01392 -0.01532 -0.00577 -0.01329 2.85732 R7 2.87207 0.02158 -0.00050 0.04048 0.03092 2.90299 R8 2.10318 0.00478 -0.00383 -0.00169 -0.00552 2.09766 R9 3.22885 0.00058 0.06978 0.07151 0.13583 3.36469 R10 2.83970 0.03418 -0.04445 0.02318 -0.02075 2.81896 R11 2.28614 -0.03203 -0.06954 -0.06638 -0.13592 2.15021 R12 2.85327 0.01793 -0.00697 -0.00636 -0.01203 2.84125 R13 2.77085 -0.00526 0.00395 0.00053 0.00396 2.77481 R14 2.08111 0.00018 -0.00623 -0.01112 -0.01735 2.06376 R15 2.71161 0.00336 -0.00806 -0.00316 -0.01189 2.69972 R16 2.08833 0.00400 0.00112 0.00675 0.00787 2.09620 R17 2.86862 0.02110 -0.01239 -0.01284 -0.03987 2.82875 R18 2.08444 0.00269 -0.00426 -0.00055 -0.00481 2.07963 R19 2.07580 0.00522 -0.00162 0.00966 0.00804 2.08384 R20 2.07628 0.00825 0.00789 0.02139 0.02929 2.10557 R21 2.07507 0.00378 -0.00703 -0.00765 -0.01468 2.06039 R22 2.71367 0.00341 -0.00047 -0.00641 -0.00517 2.70850 R23 2.70957 0.00605 0.00558 0.00932 0.01643 2.72600 R24 2.08014 -0.00078 -0.00064 -0.00120 -0.00185 2.07829 R25 2.07979 0.00047 -0.00258 -0.00628 -0.00886 2.07092 A1 2.00344 0.00146 -0.02956 -0.04319 -0.08446 1.91898 A2 2.19013 -0.00459 0.00376 0.01537 0.02282 2.21295 A3 2.02020 0.00546 -0.01087 0.02312 -0.00107 2.01913 A4 1.99093 0.00100 0.00899 0.01967 0.02673 2.01767 A5 2.20498 -0.00064 -0.00158 -0.00195 -0.00237 2.20261 A6 2.08581 -0.00037 -0.00797 -0.01794 -0.02464 2.06118 A7 1.83483 -0.00267 -0.01336 -0.01465 -0.02661 1.80822 A8 1.90911 0.00079 -0.00034 0.00843 0.00694 1.91605 A9 1.95589 0.00172 0.00634 -0.00646 0.00206 1.95795 A10 2.00889 -0.00719 0.02531 0.00150 0.02698 2.03586 A11 1.90655 0.00437 0.00997 0.01937 0.03115 1.93771 A12 1.85117 0.00303 -0.02668 -0.00813 -0.03876 1.81241 A13 1.60390 0.00560 -0.04080 -0.03904 -0.07241 1.53149 A14 1.87103 -0.00240 0.04864 0.08233 0.13475 2.00577 A15 2.69989 -0.00590 -0.17239 -0.23513 -0.40491 2.29497 A16 1.99604 -0.00522 0.01412 0.00724 0.02060 2.01664 A17 1.32678 0.00142 -0.02117 -0.02806 0.00002 1.32680 A18 1.71153 0.00879 0.12758 0.15532 0.26646 1.97799 A19 1.99504 0.00233 0.00264 -0.00791 -0.01321 1.98183 A20 1.89973 -0.00195 0.00924 0.00366 0.01984 1.91957 A21 1.88134 -0.00027 -0.01516 -0.01100 -0.02585 1.85549 A22 1.82114 0.00156 -0.00534 0.00623 0.00156 1.82270 A23 2.05054 -0.00380 0.01788 0.01407 0.03418 2.08472 A24 1.80008 0.00220 -0.00990 -0.00401 -0.01427 1.78581 A25 1.80957 0.00581 -0.01941 -0.00855 -0.02603 1.78355 A26 1.99101 -0.00051 0.02274 0.02287 0.04318 2.03418 A27 1.94557 -0.00200 -0.00034 0.01349 0.01456 1.96013 A28 1.88903 -0.00383 0.01159 -0.00141 0.01054 1.89957 A29 2.00398 -0.00246 -0.00947 -0.00795 -0.02033 1.98365 A30 1.82924 0.00262 -0.00308 -0.01736 -0.02041 1.80882 A31 1.91001 0.00063 0.01432 0.01733 0.02479 1.93480 A32 1.90843 0.00195 0.00274 -0.01119 -0.00246 1.90597 A33 1.88105 0.00017 -0.01767 0.00995 -0.00989 1.87116 A34 1.95398 -0.00235 0.00401 0.00031 0.00784 1.96182 A35 1.94304 0.00016 -0.00324 -0.01005 -0.01321 1.92982 A36 1.86540 -0.00047 -0.00111 -0.00671 -0.00891 1.85649 A37 1.93944 0.00074 -0.01466 -0.02233 -0.03073 1.90871 A38 1.85426 0.00291 -0.00953 0.02912 0.01323 1.86749 A39 1.96373 -0.00256 0.03417 -0.02011 0.01635 1.98008 A40 1.90203 0.00121 -0.00042 0.03792 0.04502 1.94704 A41 1.92408 -0.00038 -0.00929 -0.00224 -0.02247 1.90161 A42 1.87705 -0.00177 -0.00029 -0.01889 -0.01796 1.85909 A43 1.91777 0.00036 -0.00102 -0.00413 -0.00729 1.91048 A44 1.90261 -0.00078 -0.00709 -0.00185 -0.01134 1.89127 A45 1.88803 0.00252 0.00080 0.00408 0.00562 1.89364 A46 1.89267 0.00099 -0.00275 0.00316 0.00015 1.89282 A47 1.87883 -0.00131 0.00109 -0.00249 -0.00162 1.87720 A48 1.91594 -0.00136 0.01053 0.00304 0.01302 1.92896 A49 1.87617 -0.00094 -0.01032 -0.01209 -0.02222 1.85395 A50 2.00874 0.00029 0.00054 0.00429 0.00490 2.01364 D1 0.12870 -0.00721 0.04758 0.02412 0.08035 0.20905 D2 -2.95407 -0.00701 0.06140 0.02908 0.08635 -2.86772 D3 2.85974 0.00077 -0.10195 0.01470 -0.06902 2.79072 D4 -0.22304 0.00097 -0.08813 0.01966 -0.06301 -0.28605 D5 -1.11967 0.00694 -0.04166 -0.03466 -0.07670 -1.19637 D6 0.90934 0.00295 -0.03043 -0.02546 -0.05963 0.84971 D7 -2.17212 -0.01718 -0.17202 -0.14163 -0.22941 -2.40153 D8 2.39106 0.00213 0.09097 -0.02621 0.04568 2.43674 D9 -1.86311 -0.00185 0.10220 -0.01701 0.06275 -1.80036 D10 1.33862 -0.02199 -0.03939 -0.13319 -0.10703 1.23159 D11 1.12694 -0.00511 0.01763 0.01132 0.01622 1.14316 D12 -1.03941 0.00471 -0.00452 0.01367 -0.00377 -1.04318 D13 -3.08723 -0.00058 0.02491 0.02226 0.03843 -3.04880 D14 -2.06909 -0.00531 0.00496 0.00721 0.01137 -2.05773 D15 2.04775 0.00452 -0.01719 0.00956 -0.00862 2.03912 D16 -0.00007 -0.00077 0.01225 0.01815 0.03358 0.03350 D17 -0.98427 0.00520 -0.02135 0.03238 0.01520 -0.96907 D18 -3.03473 0.00642 -0.03495 0.02788 -0.00262 -3.03734 D19 1.18091 0.00482 -0.04607 0.02484 -0.01785 1.16306 D20 1.11743 0.00007 -0.01605 0.03353 0.02065 1.13808 D21 -0.93303 0.00129 -0.02964 0.02903 0.00284 -0.93019 D22 -3.00058 -0.00031 -0.04077 0.02599 -0.01240 -3.01298 D23 -3.08617 0.00241 -0.02659 0.03822 0.01210 -3.07407 D24 1.14656 0.00363 -0.04019 0.03372 -0.00571 1.14084 D25 -0.92099 0.00203 -0.05131 0.03068 -0.02095 -0.94194 D26 0.81757 -0.00219 -0.01685 -0.01076 -0.03230 0.78527 D27 2.96364 -0.00343 -0.00122 -0.00641 -0.00764 2.95600 D28 -1.29791 -0.00286 -0.01084 -0.01481 -0.02470 -1.32260 D29 -1.24290 0.00534 -0.01581 0.00098 -0.02076 -1.26366 D30 0.90317 0.00409 -0.00018 0.00532 0.00390 0.90707 D31 2.92481 0.00466 -0.00981 -0.00307 -0.01316 2.91165 D32 2.93021 0.00206 -0.02545 -0.01859 -0.04838 2.88182 D33 -1.20691 0.00082 -0.00982 -0.01425 -0.02372 -1.23063 D34 0.81473 0.00139 -0.01945 -0.02265 -0.04078 0.77395 D35 1.13509 -0.00225 0.03802 0.09192 0.13401 1.26910 D36 -3.12014 -0.00020 0.03907 0.09742 0.14117 -2.97897 D37 -1.17918 0.00129 0.02464 0.08911 0.12108 -1.05810 D38 -0.78244 -0.00129 0.00064 0.01790 0.01554 -0.76690 D39 1.24552 0.00076 0.00169 0.02340 0.02269 1.26821 D40 -3.09671 0.00225 -0.01274 0.01509 0.00260 -3.09410 D41 -2.39918 -0.01297 -0.12932 -0.14220 -0.27838 -2.67756 D42 -0.37122 -0.01092 -0.12827 -0.13670 -0.27123 -0.64245 D43 1.56974 -0.00943 -0.14271 -0.14501 -0.29131 1.27842 D44 -1.05405 -0.00010 -0.00248 0.02278 0.00704 -1.04701 D45 -3.12056 -0.00369 0.01224 -0.02806 -0.03788 3.12475 D46 1.11309 -0.00195 0.00000 -0.01226 -0.03340 1.07969 D47 0.69594 0.00312 -0.01999 0.02259 0.00279 0.69873 D48 -1.37057 -0.00047 -0.00527 -0.02825 -0.04213 -1.41270 D49 2.86307 0.00127 -0.01751 -0.01244 -0.03765 2.82543 D50 2.06159 0.00822 0.01244 0.05938 0.12237 2.18396 D51 -0.00492 0.00463 0.02716 0.00855 0.07745 0.07253 D52 -2.05446 0.00637 0.01492 0.02435 0.08193 -1.97253 D53 -0.10776 -0.00052 0.00708 -0.04883 -0.03350 -0.14126 D54 2.01252 0.00013 0.02893 -0.02756 0.00762 2.02015 D55 -2.23441 -0.00067 0.02740 -0.05509 -0.02282 -2.25723 D56 -2.18076 -0.00042 -0.00215 -0.05312 -0.05157 -2.23233 D57 -0.06048 0.00024 0.01969 -0.03185 -0.01045 -0.07093 D58 1.97577 -0.00057 0.01817 -0.05938 -0.04090 1.93487 D59 2.12285 -0.00228 0.00451 -0.05949 -0.05244 2.07040 D60 -2.04005 -0.00163 0.02636 -0.03822 -0.01132 -2.05138 D61 -0.00381 -0.00243 0.02483 -0.06575 -0.04177 -0.04557 D62 -2.03567 -0.00166 0.01141 -0.00189 0.01331 -2.02236 D63 0.10108 0.00095 0.01632 -0.00577 0.00903 0.11011 D64 2.25292 -0.00161 0.02948 0.01101 0.04156 2.29448 D65 2.00311 0.00297 -0.05314 0.05972 0.00767 2.01078 D66 -0.00108 -0.00144 -0.04919 0.05815 0.00776 0.00668 D67 -2.14733 0.00200 -0.04247 0.07805 0.03754 -2.10979 D68 0.18632 -0.00082 0.00327 -0.04038 -0.02887 0.15745 D69 2.22378 0.00389 -0.01749 0.00514 -0.00397 2.21982 D70 -2.00315 0.00224 -0.02360 0.00357 -0.01266 -2.01581 D71 -1.93247 -0.00217 -0.01225 -0.03836 -0.04870 -1.98116 D72 0.10500 0.00254 -0.03301 0.00716 -0.02379 0.08120 D73 2.16125 0.00089 -0.03912 0.00559 -0.03249 2.12876 D74 2.26384 -0.00010 -0.01135 -0.02315 -0.03362 2.23022 D75 -1.98188 0.00461 -0.03211 0.02238 -0.00872 -1.99060 D76 0.07437 0.00296 -0.03822 0.02081 -0.01742 0.05696 D77 -0.10558 -0.00202 -0.04724 0.04160 -0.00487 -0.11045 D78 1.97141 -0.00167 -0.03577 0.04930 0.01403 1.98544 D79 -2.12811 -0.00152 -0.03613 0.05495 0.01910 -2.10902 D80 0.06473 0.00194 0.06004 -0.06161 -0.00150 0.06323 D81 -1.99748 0.00005 0.05701 -0.06951 -0.01253 -2.01000 D82 2.08899 0.00121 0.05633 -0.06871 -0.01201 2.07697 Item Value Threshold Converged? Maximum Force 0.034177 0.000450 NO RMS Force 0.006904 0.000300 NO Maximum Displacement 0.502134 0.001800 NO RMS Displacement 0.071149 0.001200 NO Predicted change in Energy=-2.073669D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.387460 -0.333154 0.105858 2 6 0 -3.486929 1.013499 0.084269 3 6 0 -2.169479 1.783542 0.317241 4 6 0 -2.041974 -0.740345 0.645580 5 6 0 -1.322451 -0.073687 -0.840385 6 6 0 -1.331937 1.428965 -0.890659 7 6 0 -1.588136 1.415618 1.690764 8 6 0 -1.642283 -0.063640 1.913480 9 8 0 0.099238 -0.433398 -0.914641 10 8 0 0.017166 1.898963 -0.892525 11 6 0 0.896572 0.756111 -0.854506 12 1 0 -0.645700 -0.471246 2.200123 13 1 0 -2.313768 -0.271969 2.746840 14 1 0 -0.565516 1.814504 1.769648 15 1 0 -2.187334 1.944064 2.450829 16 1 0 -4.188620 -1.037840 0.266550 17 1 0 -4.398652 1.584867 -0.022685 18 1 0 -2.330692 2.879890 0.382094 19 1 0 -1.307305 -1.542643 0.312008 20 1 0 -1.750046 -0.641313 -1.669623 21 1 0 -1.753461 1.840173 -1.830707 22 1 0 1.471264 0.742889 0.083087 23 1 0 1.495012 0.799631 -1.771535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350494 0.000000 3 C 2.451236 1.543669 0.000000 4 C 1.505801 2.340712 2.548346 0.000000 5 C 2.286254 2.592667 2.346668 1.780516 0.000000 6 C 2.885010 2.401475 1.512026 2.751379 1.503523 7 C 2.967776 2.519511 1.536194 2.438556 2.948784 8 C 2.527009 2.812287 2.497598 1.491728 2.772393 9 O 3.634354 3.993986 3.402857 2.667076 1.468369 10 O 4.191728 3.743908 2.501654 3.683988 2.385086 11 C 4.523463 4.490281 3.439371 3.622801 2.369140 12 H 3.452863 3.841079 3.309262 2.106799 3.140181 13 H 2.851551 3.180883 3.185732 2.169918 3.726956 14 H 3.917141 3.466520 2.164056 3.157643 3.309151 15 H 3.482084 2.855784 2.139692 3.238226 3.956188 16 H 1.079010 2.175682 3.469826 2.200058 3.220220 17 H 2.172058 1.081267 2.263677 3.377443 3.589212 18 H 3.393628 2.215626 1.110033 3.641275 3.351808 19 H 2.415038 3.366970 3.436114 1.137845 1.867103 20 H 2.434834 2.971750 3.162827 2.335635 1.092095 21 H 3.338201 2.712090 2.188598 3.588079 2.197582 22 H 4.976503 4.965572 3.793784 3.854766 3.053595 23 H 5.352227 5.320665 4.331231 4.552388 3.093190 6 7 8 9 10 6 C 0.000000 7 C 2.594139 0.000000 8 C 3.191767 1.496910 0.000000 9 O 2.348879 3.613063 3.341839 0.000000 10 O 1.428629 3.079610 3.805160 2.333909 0.000000 11 C 2.328152 3.617613 3.844414 1.433278 1.442537 12 H 3.692514 2.169767 1.114219 3.202831 3.952437 13 H 4.133831 2.118911 1.090313 4.388064 4.836442 14 H 2.795223 1.100493 2.169686 3.563757 2.726502 15 H 3.487488 1.102721 2.148651 4.712444 4.004981 16 H 3.947771 3.848422 3.185165 4.488462 5.258982 17 H 3.190991 3.295990 3.750184 5.009989 4.511621 18 H 2.173153 2.099547 3.388719 4.308591 2.845928 19 H 3.205850 3.275842 2.205532 2.171051 3.879404 20 H 2.251144 3.943269 3.630970 2.008252 3.190598 21 H 1.109264 3.550822 4.201881 3.072588 2.004685 22 H 3.045787 3.520954 3.700676 2.064357 2.098268 23 H 3.027152 4.676832 4.916014 2.050076 2.040887 11 12 13 14 15 11 C 0.000000 12 H 3.635350 0.000000 13 H 4.932841 1.766652 0.000000 14 H 3.184977 2.327314 2.892171 0.000000 15 H 4.674072 2.876319 2.239287 1.763828 0.000000 16 H 5.507649 4.075784 3.202103 4.849953 4.203328 17 H 5.423851 4.822149 3.932537 4.237702 3.337247 18 H 4.056458 4.168278 3.940370 2.485196 2.275080 19 H 3.391475 2.269491 2.925062 3.734354 4.184033 20 H 3.101901 4.027833 4.467587 4.388932 4.884006 21 H 3.025035 4.776756 5.072379 3.791362 4.304718 22 H 1.099785 3.230713 4.738352 2.853299 4.520438 23 H 1.095886 4.687414 6.005900 4.220867 5.718196 16 17 18 19 20 16 H 0.000000 17 H 2.646954 0.000000 18 H 4.337494 2.473335 0.000000 19 H 2.925554 4.410189 4.539937 0.000000 20 H 3.138891 3.831892 4.116498 2.221548 0.000000 21 H 4.314098 3.214212 2.512110 4.029111 2.486711 22 H 5.936239 5.930938 4.371618 3.605068 3.919802 23 H 6.311399 6.197608 4.858148 4.204805 3.552056 21 22 23 21 H 0.000000 22 H 3.907108 0.000000 23 H 3.411570 1.855642 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 -1.861692 0.709380 0.961592 2 6 0 -1.784047 -0.638713 0.982807 3 6 0 -0.675192 -1.256948 0.104660 4 6 0 -1.013483 1.255315 -0.156413 5 6 0 0.415498 0.715361 0.758299 6 6 0 0.602602 -0.776470 0.754742 7 6 0 -0.892777 -0.860161 -1.363368 8 6 0 -1.217143 0.596582 -1.479230 9 8 0 1.637572 1.238976 0.135025 10 8 0 1.820513 -1.086992 0.075590 11 6 0 2.430622 0.148559 -0.351132 12 1 0 -0.545136 1.109155 -2.205287 13 1 0 -2.230892 0.704014 -1.865953 14 1 0 -0.004359 -1.139958 -1.949466 15 1 0 -1.724437 -1.474027 -1.747432 16 1 0 -2.711921 1.312198 1.240845 17 1 0 -2.452882 -1.308757 1.505148 18 1 0 -0.721828 -2.365901 0.089773 19 1 0 -0.306348 2.145657 -0.200484 20 1 0 0.391165 1.251121 1.709636 21 1 0 0.749207 -1.209043 1.765610 22 1 0 2.462499 0.203742 -1.449069 23 1 0 3.403923 0.198501 0.150025 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9758074 1.1140524 1.0525684 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 386.8184780765 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\WLT_exercise 2_exo product_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998739 0.047370 -0.012100 -0.011393 Ang= 5.75 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.287377408183E-01 A.U. after 13 cycles NFock= 12 Conv=0.69D-08 -V/T= 0.9992 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 -0.006658439 -0.001240049 0.058736852 2 6 -0.002501329 0.002527307 0.003127828 3 6 -0.028848829 0.028024352 0.007261118 4 6 0.045329160 0.010742545 -0.098022586 5 6 0.033157832 -0.024861634 0.013811996 6 6 -0.009269840 0.001091932 -0.008347376 7 6 0.001967701 0.021612775 -0.001439263 8 6 0.015228546 -0.017195973 0.006473342 9 8 -0.012561289 0.002107853 0.003768267 10 8 0.006427018 -0.001640155 0.007101243 11 6 0.003250765 -0.001224801 0.001663177 12 1 -0.000081867 0.001948610 0.004156473 13 1 -0.006656693 -0.007956872 0.004807685 14 1 0.004169863 0.000972212 -0.000183522 15 1 -0.000159715 0.002299536 0.004326681 16 1 -0.003196729 -0.001154906 -0.016847994 17 1 0.002371902 -0.001266714 -0.004494967 18 1 -0.004296033 0.004382846 -0.006257320 19 1 -0.033555301 -0.024384166 0.026894778 20 1 -0.003906459 -0.000064478 -0.002668338 21 1 -0.001416864 0.003451738 -0.002228483 22 1 -0.002030788 0.002490538 0.000141529 23 1 0.003237387 -0.000662495 -0.001781118 ------------------------------------------------------------------- Cartesian Forces: Max 0.098022586 RMS 0.018440685 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029027953 RMS 0.006688820 Search for a local minimum. Step number 25 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 24 25 DE= -1.17D-02 DEPred=-2.07D-02 R= 5.63D-01 TightC=F SS= 1.41D+00 RLast= 8.90D-01 DXNew= 3.8720D+00 2.6702D+00 Trust test= 5.63D-01 RLast= 8.90D-01 DXMaxT set to 2.67D+00 ITU= 1 1 1 1 -1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 ITU= 0 0 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00220 0.00408 0.00661 0.01178 0.01798 Eigenvalues --- 0.02252 0.02641 0.02772 0.02990 0.03050 Eigenvalues --- 0.03803 0.04164 0.04262 0.04417 0.04740 Eigenvalues --- 0.05199 0.05490 0.06233 0.06622 0.06875 Eigenvalues --- 0.07447 0.07608 0.07849 0.07957 0.08036 Eigenvalues --- 0.08858 0.09627 0.09917 0.10217 0.11445 Eigenvalues --- 0.11777 0.11946 0.13075 0.15245 0.15878 Eigenvalues --- 0.16936 0.18691 0.19627 0.20513 0.23046 Eigenvalues --- 0.24123 0.25366 0.26390 0.28619 0.30137 Eigenvalues --- 0.31982 0.34397 0.35715 0.36448 0.37028 Eigenvalues --- 0.37076 0.37202 0.37237 0.37409 0.37770 Eigenvalues --- 0.38252 0.39410 0.40310 0.40941 0.45541 Eigenvalues --- 0.54843 0.62656 3.72607 RFO step: Lambda=-1.42481790D-02 EMin= 2.20463583D-03 Quartic linear search produced a step of -0.13005. Iteration 1 RMS(Cart)= 0.03435927 RMS(Int)= 0.00109450 Iteration 2 RMS(Cart)= 0.00083190 RMS(Int)= 0.00087757 Iteration 3 RMS(Cart)= 0.00000061 RMS(Int)= 0.00087757 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55206 0.01133 -0.00547 0.00063 -0.00515 2.54691 R2 2.84555 0.00185 -0.00063 0.00280 0.00273 2.84828 R3 2.03903 0.00062 0.00171 -0.00827 -0.00656 2.03247 R4 2.91711 0.00039 -0.00917 0.03780 0.02761 2.94473 R5 2.04330 -0.00222 -0.00257 0.00422 0.00164 2.04494 R6 2.85732 0.01391 0.00173 0.00114 0.00248 2.85979 R7 2.90299 0.00743 -0.00402 0.03424 0.03100 2.93399 R8 2.09766 0.00459 0.00072 0.00383 0.00455 2.10221 R9 3.36469 -0.01150 -0.01767 0.00458 -0.01286 3.35183 R10 2.81896 0.01802 0.00270 0.04611 0.04837 2.86733 R11 2.15021 -0.01236 0.01768 0.01010 0.02778 2.17799 R12 2.84125 0.01555 0.00156 0.00535 0.00682 2.84806 R13 2.77481 -0.01164 -0.00052 -0.00410 -0.00457 2.77024 R14 2.06376 0.00359 0.00226 -0.00111 0.00115 2.06491 R15 2.69972 0.00551 0.00155 0.01373 0.01526 2.71498 R16 2.09620 0.00371 -0.00102 0.01111 0.01009 2.10629 R17 2.82875 0.02903 0.00519 0.02339 0.02925 2.85800 R18 2.07963 0.00421 0.00063 0.00794 0.00857 2.08820 R19 2.08384 0.00417 -0.00105 0.01610 0.01506 2.09890 R20 2.10557 0.00028 -0.00381 0.01335 0.00954 2.11511 R21 2.06039 0.00929 0.00191 0.00725 0.00915 2.06955 R22 2.70850 0.00620 0.00067 0.00627 0.00691 2.71541 R23 2.72600 0.00495 -0.00214 0.00322 0.00101 2.72701 R24 2.07829 -0.00097 0.00024 0.00141 0.00165 2.07994 R25 2.07092 0.00323 0.00115 -0.00131 -0.00016 2.07076 A1 1.91898 0.00897 0.01098 0.01717 0.02774 1.94672 A2 2.21295 -0.00808 -0.00297 0.00731 0.00069 2.21364 A3 2.01913 0.00638 0.00014 0.02624 0.02434 2.04346 A4 2.01767 0.00195 -0.00348 -0.00162 -0.00465 2.01302 A5 2.20261 -0.00088 0.00031 0.01085 0.01077 2.21338 A6 2.06118 -0.00097 0.00320 -0.00777 -0.00498 2.05620 A7 1.80822 0.00366 0.00346 0.00492 0.00807 1.81629 A8 1.91605 -0.00001 -0.00090 0.00459 0.00373 1.91979 A9 1.95795 -0.00009 -0.00027 -0.01640 -0.01685 1.94111 A10 2.03586 -0.01311 -0.00351 -0.03306 -0.03648 1.99938 A11 1.93771 0.00399 -0.00405 0.01539 0.01160 1.94931 A12 1.81241 0.00535 0.00504 0.02266 0.02794 1.84035 A13 1.53149 0.01425 0.00942 0.02412 0.03329 1.56478 A14 2.00577 -0.01477 -0.01752 0.01135 -0.00574 2.00003 A15 2.29497 0.01115 0.05266 -0.04669 0.00585 2.30083 A16 2.01664 -0.00603 -0.00268 -0.03375 -0.03674 1.97990 A17 1.32680 0.00915 0.00000 -0.00032 -0.00278 1.32402 A18 1.97799 0.00203 -0.03466 0.03373 -0.00013 1.97786 A19 1.98183 0.00054 0.00172 -0.00538 -0.00344 1.97839 A20 1.91957 -0.00365 -0.00258 -0.01612 -0.01879 1.90078 A21 1.85549 0.00181 0.00336 0.00104 0.00430 1.85979 A22 1.82270 0.00485 -0.00020 0.01359 0.01323 1.83593 A23 2.08472 -0.00676 -0.00444 0.00314 -0.00129 2.08343 A24 1.78581 0.00338 0.00186 0.00252 0.00440 1.79022 A25 1.78355 0.00825 0.00338 0.02216 0.02524 1.80879 A26 2.03418 -0.00210 -0.00562 -0.00518 -0.01057 2.02361 A27 1.96013 -0.00336 -0.00189 0.01672 0.01507 1.97520 A28 1.89957 -0.00563 -0.00137 -0.01374 -0.01500 1.88457 A29 1.98365 -0.00316 0.00264 -0.01758 -0.01522 1.96842 A30 1.80882 0.00522 0.00266 -0.00478 -0.00231 1.80652 A31 1.93480 -0.00396 -0.00322 0.00384 0.00108 1.93589 A32 1.90597 0.00468 0.00032 -0.00584 -0.00602 1.89995 A33 1.87116 -0.00121 0.00129 0.02007 0.02156 1.89272 A34 1.96182 -0.00125 -0.00102 -0.00219 -0.00352 1.95830 A35 1.92982 0.00293 0.00172 -0.00259 -0.00098 1.92884 A36 1.85649 -0.00101 0.00116 -0.01286 -0.01161 1.84489 A37 1.90871 0.00360 0.00400 -0.00023 0.00266 1.91137 A38 1.86749 -0.00097 -0.00172 0.01798 0.01673 1.88421 A39 1.98008 -0.00253 -0.00213 -0.04075 -0.04282 1.93726 A40 1.94704 0.00255 -0.00585 0.02315 0.01642 1.96346 A41 1.90161 -0.00229 0.00292 0.02116 0.02517 1.92679 A42 1.85909 -0.00036 0.00234 -0.02124 -0.01934 1.83975 A43 1.91048 -0.00043 0.00095 -0.00431 -0.00330 1.90718 A44 1.89127 -0.00096 0.00147 0.00583 0.00724 1.89851 A45 1.89364 0.00203 -0.00073 -0.00025 -0.00108 1.89256 A46 1.89282 0.00160 -0.00002 0.00226 0.00223 1.89505 A47 1.87720 -0.00103 0.00021 0.00420 0.00441 1.88161 A48 1.92896 -0.00285 -0.00169 -0.01469 -0.01636 1.91260 A49 1.85395 0.00042 0.00289 0.00545 0.00834 1.86229 A50 2.01364 0.00000 -0.00064 0.00330 0.00266 2.01630 D1 0.20905 -0.01203 -0.01045 -0.01901 -0.03002 0.17903 D2 -2.86772 -0.01381 -0.01123 -0.04589 -0.05698 -2.92470 D3 2.79072 0.00502 0.00898 0.08798 0.09549 2.88621 D4 -0.28605 0.00324 0.00819 0.06110 0.06853 -0.21752 D5 -1.19637 0.01025 0.00998 0.01982 0.03034 -1.16604 D6 0.84971 0.00778 0.00776 -0.00364 0.00479 0.85450 D7 -2.40153 -0.01192 0.02984 -0.02071 0.00440 -2.39713 D8 2.43674 0.00058 -0.00594 -0.06772 -0.07317 2.36357 D9 -1.80036 -0.00190 -0.00816 -0.09118 -0.09871 -1.89908 D10 1.23159 -0.02160 0.01392 -0.10825 -0.09911 1.13248 D11 1.14316 -0.00941 -0.00211 -0.01325 -0.01466 1.12850 D12 -1.04318 0.00405 0.00049 0.02079 0.02200 -1.02117 D13 -3.04880 -0.00247 -0.00500 -0.00027 -0.00464 -3.05343 D14 -2.05773 -0.00779 -0.00148 0.01205 0.01036 -2.04736 D15 2.03912 0.00567 0.00112 0.04609 0.04703 2.08615 D16 0.03350 -0.00084 -0.00437 0.02503 0.02039 0.05389 D17 -0.96907 0.00700 -0.00198 0.01380 0.01163 -0.95744 D18 -3.03734 0.00936 0.00034 0.01821 0.01843 -3.01891 D19 1.16306 0.00662 0.00232 0.01510 0.01748 1.18053 D20 1.13808 0.00205 -0.00269 0.00399 0.00124 1.13932 D21 -0.93019 0.00441 -0.00037 0.00840 0.00804 -0.92215 D22 -3.01298 0.00166 0.00161 0.00529 0.00708 -3.00589 D23 -3.07407 0.00293 -0.00157 0.02252 0.02090 -3.05316 D24 1.14084 0.00529 0.00074 0.02693 0.02770 1.16855 D25 -0.94194 0.00254 0.00272 0.02382 0.02675 -0.91519 D26 0.78527 -0.00041 0.00420 0.00637 0.01099 0.79626 D27 2.95600 -0.00143 0.00099 0.00212 0.00308 2.95909 D28 -1.32260 -0.00090 0.00321 -0.00532 -0.00227 -1.32487 D29 -1.26366 0.00356 0.00270 0.01851 0.02169 -1.24198 D30 0.90707 0.00254 -0.00051 0.01426 0.01378 0.92085 D31 2.91165 0.00307 0.00171 0.00682 0.00843 2.92008 D32 2.88182 0.00247 0.00629 0.00208 0.00893 2.89075 D33 -1.23063 0.00145 0.00308 -0.00218 0.00102 -1.22961 D34 0.77395 0.00198 0.00530 -0.00961 -0.00433 0.76962 D35 1.26910 -0.01529 -0.01743 -0.02136 -0.03891 1.23019 D36 -2.97897 -0.01129 -0.01836 -0.01843 -0.03693 -3.01590 D37 -1.05810 -0.00812 -0.01575 -0.02217 -0.03811 -1.09621 D38 -0.76690 -0.00482 -0.00202 -0.03995 -0.04160 -0.80850 D39 1.26821 -0.00082 -0.00295 -0.03701 -0.03962 1.22859 D40 -3.09410 0.00236 -0.00034 -0.04075 -0.04080 -3.13490 D41 -2.67756 -0.01148 0.03620 -0.08054 -0.04418 -2.72174 D42 -0.64245 -0.00749 0.03527 -0.07761 -0.04220 -0.68465 D43 1.27842 -0.00431 0.03789 -0.08135 -0.04338 1.23505 D44 -1.04701 -0.00017 -0.00092 0.03461 0.03413 -1.01288 D45 3.12475 -0.00471 0.00493 -0.00376 0.00240 3.12715 D46 1.07969 -0.00222 0.00434 0.03382 0.03927 1.11895 D47 0.69873 0.00576 -0.00036 0.05219 0.05161 0.75033 D48 -1.41270 0.00122 0.00548 0.01382 0.01988 -1.39282 D49 2.82543 0.00371 0.00490 0.05140 0.05674 2.88217 D50 2.18396 0.01506 -0.01591 0.05351 0.03398 2.21794 D51 0.07253 0.01052 -0.01007 0.01514 0.00225 0.07478 D52 -1.97253 0.01301 -0.01066 0.05273 0.03912 -1.93341 D53 -0.14126 0.00009 0.00436 0.00238 0.00659 -0.13467 D54 2.02015 -0.00053 -0.00099 0.00194 0.00076 2.02091 D55 -2.25723 0.00048 0.00297 -0.02297 -0.01989 -2.27713 D56 -2.23233 0.00109 0.00671 0.01615 0.02284 -2.20949 D57 -0.07093 0.00048 0.00136 0.01571 0.01701 -0.05392 D58 1.93487 0.00148 0.00532 -0.00920 -0.00364 1.93123 D59 2.07040 -0.00315 0.00682 0.00143 0.00825 2.07865 D60 -2.05138 -0.00377 0.00147 0.00099 0.00242 -2.04896 D61 -0.04557 -0.00276 0.00543 -0.02392 -0.01823 -0.06381 D62 -2.02236 -0.00095 -0.00173 -0.00472 -0.00650 -2.02886 D63 0.11011 0.00063 -0.00117 -0.01167 -0.01290 0.09722 D64 2.29448 -0.00322 -0.00541 -0.00086 -0.00618 2.28830 D65 2.01078 0.00353 -0.00100 0.00111 -0.00002 2.01076 D66 0.00668 -0.00170 -0.00101 -0.01420 -0.01510 -0.00841 D67 -2.10979 0.00189 -0.00488 0.01564 0.01088 -2.09892 D68 0.15745 0.00293 0.00375 -0.03191 -0.02898 0.12847 D69 2.21982 0.00558 0.00052 0.00429 0.00399 2.22381 D70 -2.01581 0.00523 0.00165 0.00507 0.00619 -2.00963 D71 -1.98116 0.00066 0.00633 -0.02558 -0.01948 -2.00065 D72 0.08120 0.00331 0.00309 0.01062 0.01349 0.09469 D73 2.12876 0.00296 0.00423 0.01140 0.01568 2.14444 D74 2.23022 0.00078 0.00437 -0.00614 -0.00195 2.22827 D75 -1.99060 0.00343 0.00113 0.03007 0.03103 -1.95957 D76 0.05696 0.00308 0.00227 0.03084 0.03322 0.09018 D77 -0.11045 -0.00165 0.00063 0.00438 0.00498 -0.10547 D78 1.98544 -0.00297 -0.00182 -0.01213 -0.01399 1.97145 D79 -2.10902 -0.00262 -0.00248 -0.00401 -0.00649 -2.11551 D80 0.06323 0.00176 0.00019 0.00633 0.00655 0.06978 D81 -2.01000 0.00025 0.00163 0.01235 0.01396 -1.99605 D82 2.07697 0.00176 0.00156 0.01384 0.01541 2.09238 Item Value Threshold Converged? Maximum Force 0.029028 0.000450 NO RMS Force 0.006689 0.000300 NO Maximum Displacement 0.133956 0.001800 NO RMS Displacement 0.034593 0.001200 NO Predicted change in Energy=-8.058641D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.414015 -0.320663 0.138977 2 6 0 -3.523018 1.022075 0.098312 3 6 0 -2.192491 1.805787 0.307444 4 6 0 -2.054231 -0.750943 0.626455 5 6 0 -1.326206 -0.080358 -0.845399 6 6 0 -1.349664 1.425908 -0.890691 7 6 0 -1.567794 1.434707 1.679529 8 6 0 -1.591573 -0.061829 1.896630 9 8 0 0.093560 -0.443676 -0.881093 10 8 0 0.009529 1.891206 -0.876012 11 6 0 0.890485 0.750027 -0.812083 12 1 0 -0.585159 -0.471759 2.164679 13 1 0 -2.242881 -0.314871 2.739919 14 1 0 -0.544030 1.847642 1.729281 15 1 0 -2.140135 1.952984 2.477930 16 1 0 -4.216480 -1.030003 0.237312 17 1 0 -4.431850 1.595335 -0.029827 18 1 0 -2.373855 2.902463 0.351390 19 1 0 -1.334603 -1.576369 0.267055 20 1 0 -1.738159 -0.648213 -1.683155 21 1 0 -1.750242 1.822614 -1.852198 22 1 0 1.432019 0.755227 0.146126 23 1 0 1.518302 0.786188 -1.709479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347768 0.000000 3 C 2.458107 1.558281 0.000000 4 C 1.507246 2.362174 2.580262 0.000000 5 C 2.320709 2.632856 2.374244 1.773713 0.000000 6 C 2.893488 2.421709 1.513338 2.745328 1.507129 7 C 2.977105 2.548218 1.552599 2.474399 2.954496 8 C 2.545120 2.852941 2.524798 1.517325 2.754902 9 O 3.654964 4.023344 3.420341 2.641992 1.465950 10 O 4.200383 3.766110 2.501351 3.673890 2.381636 11 C 4.536476 4.514625 3.445680 3.604672 2.367355 12 H 3.482632 3.890042 3.349635 2.145285 3.124565 13 H 2.852453 3.225564 3.227486 2.166213 3.708072 14 H 3.932864 3.495138 2.177337 3.201496 3.310280 15 H 3.501848 2.905432 2.176102 3.278195 3.980135 16 H 1.075539 2.170538 3.484703 2.214639 3.229206 17 H 2.176127 1.082138 2.274372 3.404233 3.621896 18 H 3.393463 2.218216 1.112440 3.677662 3.380398 19 H 2.432521 3.401403 3.489496 1.152545 1.864316 20 H 2.497187 3.024765 3.192336 2.333399 1.092703 21 H 3.365495 2.754649 2.204523 3.585991 2.194255 22 H 4.964034 4.962447 3.777138 3.827950 3.047807 23 H 5.382347 5.360845 4.344829 4.536778 3.096573 6 7 8 9 10 6 C 0.000000 7 C 2.579474 0.000000 8 C 3.168760 1.512388 0.000000 9 O 2.361849 3.584020 3.271273 0.000000 10 O 1.436705 3.037619 3.750389 2.336399 0.000000 11 C 2.341210 3.566518 3.762559 1.436934 1.443074 12 H 3.677076 2.198989 1.119269 3.120604 3.896544 13 H 4.124255 2.154343 1.095157 4.311297 4.797404 14 H 2.773293 1.105026 2.184360 3.531389 2.663809 15 H 3.500037 1.110689 2.167556 4.692164 3.984194 16 H 3.939864 3.894910 3.252819 4.491220 5.256625 17 H 3.204632 3.339239 3.811115 5.036026 4.530940 18 H 2.184479 2.137287 3.433185 4.336335 2.865253 19 H 3.217805 3.334072 2.239505 2.154272 3.890678 20 H 2.254086 3.959194 3.630453 2.010059 3.186619 21 H 1.114601 3.557647 4.198811 3.078754 2.013563 22 H 3.043445 3.436843 3.588029 2.069787 2.087748 23 H 3.050390 4.629248 4.836784 2.056375 2.047468 11 12 13 14 15 11 C 0.000000 12 H 3.539971 0.000000 13 H 4.854762 1.761692 0.000000 14 H 3.117871 2.360271 2.929837 0.000000 15 H 4.632057 2.897491 2.285248 1.766104 0.000000 16 H 5.509159 4.148840 3.266428 4.898336 4.269635 17 H 5.445523 4.887306 4.013971 4.274723 3.415950 18 H 4.079531 4.227626 4.009172 2.521803 2.340579 19 H 3.395243 2.320087 2.920857 3.806174 4.241837 20 H 3.102195 4.020742 4.464241 4.393170 4.923660 21 H 3.034094 4.770415 5.089114 3.779228 4.349600 22 H 1.100659 3.106292 4.623609 2.757629 4.430825 23 H 1.095801 4.584329 5.929247 4.147887 5.681546 16 17 18 19 20 16 H 0.000000 17 H 2.647669 0.000000 18 H 4.344257 2.467641 0.000000 19 H 2.933362 4.443060 4.598597 0.000000 20 H 3.158485 3.875947 4.141350 2.197191 0.000000 21 H 4.311127 3.250187 2.531949 4.027044 2.476632 22 H 5.924601 5.926356 4.374635 3.620105 3.919941 23 H 6.322679 6.235404 4.886173 4.198504 3.558474 21 22 23 21 H 0.000000 22 H 3.906328 0.000000 23 H 3.431898 1.857868 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 -1.909297 0.680775 0.925063 2 6 0 -1.842770 -0.665349 0.926753 3 6 0 -0.694099 -1.277340 0.069862 4 6 0 -0.995518 1.278663 -0.113844 5 6 0 0.408002 0.694764 0.800077 6 6 0 0.568941 -0.803082 0.755428 7 6 0 -0.835069 -0.823983 -1.408367 8 6 0 -1.117463 0.659357 -1.493651 9 8 0 1.628509 1.230608 0.189958 10 8 0 1.800710 -1.096683 0.076704 11 6 0 2.420052 0.145003 -0.319649 12 1 0 -0.407058 1.192100 -2.175027 13 1 0 -2.112572 0.834788 -1.915967 14 1 0 0.081077 -1.106890 -1.957660 15 1 0 -1.657913 -1.404437 -1.877015 16 1 0 -2.733262 1.286021 1.259042 17 1 0 -2.516525 -1.347297 1.428774 18 1 0 -0.757004 -2.387754 0.046461 19 1 0 -0.283813 2.184640 -0.081589 20 1 0 0.382937 1.202501 1.767329 21 1 0 0.714789 -1.251797 1.765239 22 1 0 2.441804 0.212308 -1.418032 23 1 0 3.397117 0.181569 0.175111 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9526911 1.1184917 1.0541616 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 386.2009544206 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\WLT_exercise 2_exo product_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999805 -0.015155 0.012214 0.003217 Ang= -2.26 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.404720392702E-01 A.U. after 12 cycles NFock= 11 Conv=0.76D-08 -V/T= 0.9989 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 -0.000708424 -0.003578813 0.049596861 2 6 0.008722228 0.006363907 0.004246339 3 6 -0.029349214 0.017725147 0.014270527 4 6 0.051442999 0.020935956 -0.086284812 5 6 0.026556709 -0.022982977 0.018169018 6 6 -0.005581442 -0.000001857 -0.011060352 7 6 -0.002745707 0.013994181 -0.003376222 8 6 0.007685905 -0.017198991 -0.005077447 9 8 -0.010534209 0.005504191 0.002146043 10 8 0.002927298 -0.002222620 0.005652937 11 6 0.000520555 -0.000938450 0.003181712 12 1 -0.003488096 0.004657032 0.000030065 13 1 -0.004401464 -0.003630816 0.003242871 14 1 0.001343335 -0.000682717 -0.001017562 15 1 0.001025709 -0.000660624 -0.001234285 16 1 -0.002920696 -0.001705619 -0.012707166 17 1 0.003199182 -0.002155134 -0.003038869 18 1 -0.002041097 0.000859751 -0.004400482 19 1 -0.037627573 -0.019017791 0.030889945 20 1 -0.004045854 0.000767130 -0.002394409 21 1 -0.000779570 0.003325386 0.001109437 22 1 -0.001551713 0.001271031 -0.000465808 23 1 0.002351139 -0.000627304 -0.001478340 ------------------------------------------------------------------- Cartesian Forces: Max 0.086284812 RMS 0.017074445 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021141001 RMS 0.005557508 Search for a local minimum. Step number 26 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 25 26 DE= -1.17D-02 DEPred=-8.06D-03 R= 1.46D+00 TightC=F SS= 1.41D+00 RLast= 3.23D-01 DXNew= 4.4907D+00 9.6981D-01 Trust test= 1.46D+00 RLast= 3.23D-01 DXMaxT set to 2.67D+00 ITU= 1 1 1 1 1 -1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 ITU= 1 0 0 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00218 0.00402 0.00640 0.01239 0.01641 Eigenvalues --- 0.02226 0.02515 0.02776 0.02888 0.03277 Eigenvalues --- 0.03781 0.04140 0.04290 0.04570 0.04829 Eigenvalues --- 0.05347 0.05385 0.05811 0.06667 0.06906 Eigenvalues --- 0.07291 0.07616 0.07856 0.08005 0.08168 Eigenvalues --- 0.08923 0.09514 0.09704 0.10421 0.10591 Eigenvalues --- 0.11511 0.11774 0.12229 0.13691 0.15895 Eigenvalues --- 0.16926 0.18935 0.19381 0.20558 0.21843 Eigenvalues --- 0.23302 0.24394 0.26354 0.27893 0.29112 Eigenvalues --- 0.31120 0.34177 0.35764 0.36939 0.36964 Eigenvalues --- 0.37065 0.37188 0.37233 0.37313 0.37593 Eigenvalues --- 0.38038 0.38398 0.39696 0.40997 0.42370 Eigenvalues --- 0.51239 0.63281 3.63929 RFO step: Lambda=-3.05931335D-02 EMin= 2.18476085D-03 Quartic linear search produced a step of 1.59272. Iteration 1 RMS(Cart)= 0.10145529 RMS(Int)= 0.00998345 Iteration 2 RMS(Cart)= 0.00824666 RMS(Int)= 0.00360631 Iteration 3 RMS(Cart)= 0.00011938 RMS(Int)= 0.00360458 Iteration 4 RMS(Cart)= 0.00000070 RMS(Int)= 0.00360458 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54691 0.00742 -0.00820 0.00847 0.00085 2.54776 R2 2.84828 -0.00528 0.00435 -0.03070 -0.02292 2.82537 R3 2.03247 0.00214 -0.01045 0.01327 0.00282 2.03530 R4 2.94473 -0.01127 0.04398 -0.06777 -0.02668 2.91804 R5 2.04494 -0.00347 0.00262 -0.00391 -0.00129 2.04366 R6 2.85979 0.00944 0.00395 0.04225 0.04781 2.90761 R7 2.93399 -0.00578 0.04938 -0.07461 -0.02407 2.90992 R8 2.10221 0.00101 0.00724 -0.02536 -0.01812 2.08409 R9 3.35183 -0.01436 -0.02047 0.01151 -0.00973 3.34210 R10 2.86733 -0.00010 0.07704 -0.05117 0.02319 2.89052 R11 2.17799 -0.01951 0.04425 -0.04795 -0.00370 2.17429 R12 2.84806 0.01145 0.01085 0.01625 0.02840 2.87646 R13 2.77024 -0.01143 -0.00728 -0.01874 -0.02586 2.74439 R14 2.06491 0.00296 0.00183 0.00248 0.00431 2.06922 R15 2.71498 0.00159 0.02431 0.01778 0.04170 2.75668 R16 2.10629 0.00051 0.01606 -0.00404 0.01202 2.11831 R17 2.85800 0.01426 0.04659 -0.00129 0.04349 2.90149 R18 2.08820 0.00094 0.01364 -0.00659 0.00705 2.09525 R19 2.09890 -0.00172 0.02398 -0.02011 0.00387 2.10277 R20 2.11511 -0.00483 0.01520 -0.00959 0.00561 2.12072 R21 2.06955 0.00595 0.01458 0.01145 0.02603 2.09558 R22 2.71541 0.00268 0.01100 0.02555 0.03708 2.75249 R23 2.72701 0.00251 0.00162 0.02079 0.02249 2.74950 R24 2.07994 -0.00116 0.00263 -0.00358 -0.00095 2.07899 R25 2.07076 0.00254 -0.00026 0.00411 0.00386 2.07462 A1 1.94672 0.00517 0.04419 -0.00735 0.02843 1.97515 A2 2.21364 -0.00639 0.00110 -0.00372 -0.02107 2.19257 A3 2.04346 0.00487 0.03876 0.03788 0.06076 2.10422 A4 2.01302 0.00291 -0.00740 0.02819 0.01982 2.03284 A5 2.21338 -0.00168 0.01716 -0.00646 0.01080 2.22418 A6 2.05620 -0.00122 -0.00793 -0.02216 -0.03006 2.02614 A7 1.81629 0.00327 0.01285 0.03518 0.04733 1.86362 A8 1.91979 -0.00119 0.00594 -0.00746 -0.00201 1.91778 A9 1.94111 0.00050 -0.02683 0.00464 -0.02222 1.91888 A10 1.99938 -0.01009 -0.05810 -0.03946 -0.09708 1.90230 A11 1.94931 0.00290 0.01848 -0.00513 0.01580 1.96511 A12 1.84035 0.00446 0.04450 0.01181 0.05551 1.89586 A13 1.56478 0.01183 0.05302 0.08086 0.13405 1.69883 A14 2.00003 -0.01280 -0.00915 -0.04196 -0.04589 1.95414 A15 2.30083 0.00873 0.00932 -0.02004 -0.03209 2.26874 A16 1.97990 -0.00460 -0.05851 -0.04089 -0.10197 1.87794 A17 1.32402 0.01004 -0.00443 0.09712 0.10068 1.42470 A18 1.97786 0.00242 -0.00021 0.04522 0.04522 2.02308 A19 1.97839 -0.00039 -0.00548 -0.00039 -0.00962 1.96877 A20 1.90078 -0.00166 -0.02993 -0.01105 -0.03697 1.86381 A21 1.85979 0.00187 0.00685 -0.00138 0.00461 1.86440 A22 1.83593 0.00300 0.02107 0.00931 0.02913 1.86506 A23 2.08343 -0.00553 -0.00206 -0.03063 -0.03074 2.05269 A24 1.79022 0.00318 0.00701 0.03897 0.04617 1.83639 A25 1.80879 0.00500 0.04020 -0.00612 0.03210 1.84089 A26 2.02361 -0.00182 -0.01684 -0.02832 -0.04607 1.97755 A27 1.97520 -0.00277 0.02400 -0.00347 0.02356 1.99876 A28 1.88457 -0.00374 -0.02389 -0.00009 -0.02279 1.86178 A29 1.96842 -0.00093 -0.02425 0.01104 -0.01467 1.95375 A30 1.80652 0.00383 -0.00367 0.02694 0.02257 1.82909 A31 1.93589 -0.00247 0.00173 0.00979 0.01130 1.94719 A32 1.89995 0.00355 -0.00959 0.00344 -0.00661 1.89334 A33 1.89272 -0.00209 0.03435 -0.02213 0.01277 1.90550 A34 1.95830 -0.00118 -0.00561 -0.00330 -0.00862 1.94968 A35 1.92884 0.00232 -0.00156 -0.00153 -0.00373 1.92511 A36 1.84489 -0.00003 -0.01848 0.01301 -0.00546 1.83943 A37 1.91137 0.00493 0.00424 0.00780 0.00725 1.91862 A38 1.88421 -0.00205 0.02664 0.00809 0.03629 1.92051 A39 1.93726 -0.00086 -0.06821 0.02929 -0.03782 1.89944 A40 1.96346 0.00127 0.02615 -0.02606 -0.00079 1.96267 A41 1.92679 -0.00451 0.04009 -0.03038 0.01200 1.93879 A42 1.83975 0.00104 -0.03080 0.01276 -0.01873 1.82101 A43 1.90718 0.00009 -0.00525 -0.00283 -0.00792 1.89926 A44 1.89851 -0.00123 0.01153 -0.01091 -0.00047 1.89804 A45 1.89256 0.00173 -0.00172 0.00194 0.00026 1.89282 A46 1.89505 0.00063 0.00356 -0.00774 -0.00459 1.89046 A47 1.88161 -0.00092 0.00702 0.00789 0.01482 1.89643 A48 1.91260 -0.00144 -0.02605 -0.00455 -0.03111 1.88149 A49 1.86229 0.00013 0.01328 0.00293 0.01644 1.87872 A50 2.01630 0.00002 0.00423 0.00004 0.00431 2.02061 D1 0.17903 -0.00974 -0.04781 -0.07067 -0.11824 0.06080 D2 -2.92470 -0.00989 -0.09075 -0.05624 -0.14784 -3.07254 D3 2.88621 0.00139 0.15209 0.00815 0.15532 3.04153 D4 -0.21752 0.00125 0.10915 0.02258 0.12571 -0.09181 D5 -1.16604 0.00799 0.04832 0.07238 0.12762 -1.03841 D6 0.85450 0.00607 0.00763 0.05843 0.06833 0.92283 D7 -2.39713 -0.01431 0.00701 -0.14506 -0.12840 -2.52553 D8 2.36357 0.00116 -0.11654 0.01200 -0.10861 2.25496 D9 -1.89908 -0.00076 -0.15722 -0.00195 -0.16790 -2.06698 D10 1.13248 -0.02114 -0.15785 -0.20545 -0.36463 0.76785 D11 1.12850 -0.00665 -0.02335 0.01970 -0.00714 1.12135 D12 -1.02117 0.00406 0.03505 0.04970 0.08187 -0.93930 D13 -3.05343 -0.00099 -0.00738 0.03699 0.02839 -3.02505 D14 -2.04736 -0.00654 0.01650 0.00688 0.01983 -2.02754 D15 2.08615 0.00417 0.07490 0.03687 0.10885 2.19500 D16 0.05389 -0.00088 0.03247 0.02417 0.05536 0.10925 D17 -0.95744 0.00535 0.01852 0.00290 0.02298 -0.93446 D18 -3.01891 0.00753 0.02935 0.02233 0.05427 -2.96464 D19 1.18053 0.00597 0.02783 0.01041 0.04109 1.22162 D20 1.13932 0.00049 0.00197 -0.00449 -0.00301 1.13631 D21 -0.92215 0.00268 0.01280 0.01495 0.02828 -0.89387 D22 -3.00589 0.00112 0.01128 0.00302 0.01510 -2.99079 D23 -3.05316 0.00127 0.03329 -0.02125 0.01118 -3.04199 D24 1.16855 0.00346 0.04412 -0.00181 0.04247 1.21102 D25 -0.91519 0.00190 0.04261 -0.01374 0.02929 -0.88590 D26 0.79626 -0.00076 0.01751 -0.01320 0.00448 0.80074 D27 2.95909 -0.00145 0.00491 -0.00844 -0.00345 2.95563 D28 -1.32487 -0.00073 -0.00361 -0.00298 -0.00667 -1.33154 D29 -1.24198 0.00235 0.03454 -0.02754 0.00617 -1.23580 D30 0.92085 0.00166 0.02194 -0.02279 -0.00176 0.91909 D31 2.92008 0.00238 0.01342 -0.01733 -0.00497 2.91510 D32 2.89075 0.00178 0.01422 -0.00479 0.00974 2.90049 D33 -1.22961 0.00110 0.00162 -0.00003 0.00181 -1.22780 D34 0.76962 0.00182 -0.00690 0.00543 -0.00140 0.76821 D35 1.23019 -0.01216 -0.06198 -0.06280 -0.12839 1.10180 D36 -3.01590 -0.00975 -0.05882 -0.05871 -0.12180 -3.13770 D37 -1.09621 -0.00595 -0.06070 -0.01960 -0.08345 -1.17966 D38 -0.80850 -0.00268 -0.06626 -0.04657 -0.11215 -0.92066 D39 1.22859 -0.00028 -0.06310 -0.04247 -0.10556 1.12303 D40 -3.13490 0.00352 -0.06498 -0.00337 -0.06721 3.08107 D41 -2.72174 -0.00957 -0.07037 -0.13672 -0.19957 -2.92131 D42 -0.68465 -0.00716 -0.06721 -0.13262 -0.19298 -0.87763 D43 1.23505 -0.00337 -0.06909 -0.09352 -0.15463 1.08041 D44 -1.01288 -0.00076 0.05436 -0.02242 0.02905 -0.98384 D45 3.12715 -0.00406 0.00383 -0.00037 0.00139 3.12854 D46 1.11895 -0.00367 0.06254 -0.03604 0.02417 1.14313 D47 0.75033 0.00436 0.08219 0.03153 0.11247 0.86280 D48 -1.39282 0.00106 0.03166 0.05358 0.08481 -1.30801 D49 2.88217 0.00145 0.09038 0.01791 0.10759 2.98976 D50 2.21794 0.01514 0.05412 0.14572 0.19998 2.41791 D51 0.07478 0.01184 0.00359 0.16777 0.17232 0.24710 D52 -1.93341 0.01223 0.06230 0.13209 0.19510 -1.73831 D53 -0.13467 0.00058 0.01050 0.02751 0.04280 -0.09186 D54 2.02091 -0.00069 0.00121 -0.00895 -0.00512 2.01579 D55 -2.27713 0.00120 -0.03168 0.02958 0.00091 -2.27622 D56 -2.20949 0.00089 0.03638 0.03521 0.07468 -2.13481 D57 -0.05392 -0.00038 0.02710 -0.00124 0.02676 -0.02716 D58 1.93123 0.00151 -0.00580 0.03729 0.03278 1.96401 D59 2.07865 -0.00233 0.01314 -0.00438 0.01187 2.09053 D60 -2.04896 -0.00360 0.00386 -0.04084 -0.03605 -2.08501 D61 -0.06381 -0.00171 -0.02904 -0.00231 -0.03003 -0.09383 D62 -2.02886 0.00067 -0.01035 0.01711 0.00896 -2.01990 D63 0.09722 0.00103 -0.02054 0.01609 -0.00599 0.09123 D64 2.28830 -0.00228 -0.00984 0.00483 -0.00225 2.28605 D65 2.01076 0.00204 -0.00003 -0.03931 -0.03999 1.97077 D66 -0.00841 -0.00058 -0.02405 -0.01470 -0.03863 -0.04704 D67 -2.09892 0.00025 0.01732 -0.04111 -0.02250 -2.12142 D68 0.12847 0.00315 -0.04616 0.01113 -0.03593 0.09253 D69 2.22381 0.00476 0.00636 0.00976 0.01492 2.23873 D70 -2.00963 0.00390 0.00985 -0.01080 -0.00120 -2.01083 D71 -2.00065 0.00117 -0.03103 0.00198 -0.02941 -2.03006 D72 0.09469 0.00278 0.02149 0.00061 0.02145 0.11614 D73 2.14444 0.00193 0.02498 -0.01996 0.00532 2.14977 D74 2.22827 0.00044 -0.00311 -0.01123 -0.01479 2.21348 D75 -1.95957 0.00205 0.04942 -0.01261 0.03606 -1.92351 D76 0.09018 0.00119 0.05291 -0.03317 0.01994 0.11011 D77 -0.10547 -0.00149 0.00794 -0.02559 -0.01679 -0.12226 D78 1.97145 -0.00188 -0.02228 -0.03432 -0.05623 1.91522 D79 -2.11551 -0.00205 -0.01034 -0.03411 -0.04418 -2.15969 D80 0.06978 0.00106 0.01043 0.02439 0.03462 0.10440 D81 -1.99605 0.00012 0.02223 0.03518 0.05720 -1.93884 D82 2.09238 0.00091 0.02454 0.03605 0.06081 2.15319 Item Value Threshold Converged? Maximum Force 0.021141 0.000450 NO RMS Force 0.005558 0.000300 NO Maximum Displacement 0.431685 0.001800 NO RMS Displacement 0.103130 0.001200 NO Predicted change in Energy=-2.493247D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.472791 -0.305417 0.269495 2 6 0 -3.568472 1.035379 0.165591 3 6 0 -2.249795 1.830554 0.280585 4 6 0 -2.084261 -0.774963 0.564272 5 6 0 -1.306877 -0.097077 -0.872377 6 6 0 -1.378982 1.422608 -0.920531 7 6 0 -1.519795 1.448705 1.581532 8 6 0 -1.490204 -0.072680 1.786384 9 8 0 0.099739 -0.449743 -0.794031 10 8 0 -0.006902 1.909759 -0.830531 11 6 0 0.883821 0.771091 -0.666222 12 1 0 -0.455373 -0.458210 1.986156 13 1 0 -2.070549 -0.365607 2.684784 14 1 0 -0.498105 1.878264 1.550318 15 1 0 -2.022411 1.944368 2.441694 16 1 0 -4.301191 -0.993103 0.298492 17 1 0 -4.465562 1.620923 0.017550 18 1 0 -2.463395 2.912331 0.301057 19 1 0 -1.532737 -1.720668 0.210283 20 1 0 -1.694541 -0.651070 -1.733655 21 1 0 -1.749971 1.793155 -1.911300 22 1 0 1.296997 0.811546 0.352598 23 1 0 1.618865 0.803332 -1.481041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348216 0.000000 3 C 2.461345 1.544162 0.000000 4 C 1.495119 2.374693 2.626137 0.000000 5 C 2.457328 2.733980 2.436016 1.768562 0.000000 6 C 2.964164 2.474565 1.538640 2.744335 1.522157 7 C 2.934720 2.524442 1.539862 2.509610 2.907997 8 C 2.507143 2.859014 2.542973 1.529596 2.665185 9 O 3.730266 4.072128 3.445992 2.592414 1.452267 10 O 4.257869 3.800207 2.504279 3.669962 2.391459 11 C 4.584159 4.537034 3.440705 3.565657 2.365455 12 H 3.474922 3.903415 3.371552 2.185261 3.004444 13 H 2.793479 3.248518 3.261200 2.159707 3.648108 14 H 3.906114 3.472042 2.164004 3.244656 3.228859 15 H 3.447257 2.897793 2.176017 3.305042 3.957594 16 H 1.077032 2.160852 3.490213 2.243435 3.337620 17 H 2.181710 1.081456 2.241151 3.421953 3.704157 18 H 3.372504 2.182313 1.102853 3.716067 3.430891 19 H 2.402135 3.426662 3.623575 1.150585 1.964488 20 H 2.700788 3.156400 3.244060 2.334030 1.094985 21 H 3.482525 2.862629 2.248461 3.582657 2.201970 22 H 4.899529 4.874203 3.690975 3.740952 3.017668 23 H 5.497150 5.447357 4.373218 4.515247 3.121085 6 7 8 9 10 6 C 0.000000 7 C 2.506159 0.000000 8 C 3.094455 1.535400 0.000000 9 O 2.389208 3.445329 3.054282 0.000000 10 O 1.458773 2.884348 3.602568 2.362192 0.000000 11 C 2.368423 3.359900 3.516138 1.456556 1.454974 12 H 3.583205 2.221045 1.122238 2.835077 3.707037 13 H 4.083415 2.193678 1.108931 4.101144 4.668336 14 H 2.662454 1.108758 2.201403 3.357530 2.431195 15 H 3.462772 1.112737 2.186587 4.550297 3.843296 16 H 3.982585 3.917242 3.310989 4.566949 5.304923 17 H 3.232073 3.339647 3.853546 5.078217 4.547781 18 H 2.210770 2.161527 3.473268 4.367197 2.884441 19 H 3.344035 3.453320 2.280739 2.299756 4.073263 20 H 2.249642 3.928111 3.573089 2.035403 3.197124 21 H 1.120964 3.517315 4.149902 3.114531 2.054251 22 H 3.025743 3.138561 3.256699 2.083035 2.075095 23 H 3.112035 4.432498 4.594538 2.085647 2.071343 11 12 13 14 15 11 C 0.000000 12 H 3.215545 0.000000 13 H 4.609732 1.762229 0.000000 14 H 2.837006 2.377161 2.965561 0.000000 15 H 4.413831 2.904394 2.323229 1.767040 0.000000 16 H 5.561241 4.233749 3.326245 4.926995 4.291257 17 H 5.459456 4.927455 4.098356 4.261023 3.456888 18 H 4.089547 4.269925 4.072021 2.548001 2.390344 19 H 3.580067 2.430687 2.872036 3.977244 4.318735 20 H 3.132077 3.925522 4.443588 4.314333 4.927203 21 H 3.087345 4.683459 5.087928 3.682012 4.364131 22 H 1.100156 2.711382 4.262059 2.407242 4.082411 23 H 1.097843 4.232659 5.686149 3.850477 5.472541 16 17 18 19 20 16 H 0.000000 17 H 2.634213 0.000000 18 H 4.316238 2.399329 0.000000 19 H 2.863820 4.450263 4.726420 0.000000 20 H 3.322834 3.988386 4.174807 2.224661 0.000000 21 H 4.376658 3.335349 2.579932 4.110384 2.451298 22 H 5.882124 5.828759 4.307726 3.799968 3.929503 23 H 6.437466 6.319373 4.928346 4.377642 3.627362 21 22 23 21 H 0.000000 22 H 3.920817 0.000000 23 H 3.537503 1.861692 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.063684 0.610284 0.754406 2 6 0 -1.958289 -0.733359 0.719751 3 6 0 -0.725918 -1.308524 -0.011606 4 6 0 -0.982985 1.305001 -0.010341 5 6 0 0.388983 0.656994 0.898287 6 6 0 0.512488 -0.855624 0.781265 7 6 0 -0.646725 -0.731918 -1.437238 8 6 0 -0.873649 0.786600 -1.445252 9 8 0 1.588521 1.224447 0.308216 10 8 0 1.769251 -1.120659 0.089656 11 6 0 2.379765 0.148997 -0.273933 12 1 0 -0.063949 1.338082 -1.992674 13 1 0 -1.802192 1.048322 -1.992096 14 1 0 0.337144 -1.001855 -1.871382 15 1 0 -1.401648 -1.238473 -2.078858 16 1 0 -2.900630 1.164031 1.145411 17 1 0 -2.642704 -1.457519 1.140128 18 1 0 -0.807287 -2.406264 -0.079672 19 1 0 -0.443195 2.297305 0.208304 20 1 0 0.333379 1.085292 1.904498 21 1 0 0.628172 -1.345182 1.783018 22 1 0 2.336239 0.241673 -1.369315 23 1 0 3.384587 0.173586 0.167639 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9663333 1.1445167 1.0547991 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 386.5475084358 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\WLT_exercise 2_exo product_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998934 -0.032849 0.032417 0.001286 Ang= -5.29 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.697679022317E-01 A.U. after 13 cycles NFock= 12 Conv=0.56D-08 -V/T= 0.9981 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 0.003057287 0.001121956 0.018241962 2 6 0.009683531 0.003079198 0.000912307 3 6 -0.015201308 0.001686560 0.000621624 4 6 0.054269799 0.022697909 -0.074351051 5 6 0.005873372 -0.019664251 0.028344897 6 6 -0.001408588 -0.002215283 -0.006748913 7 6 -0.001308093 0.003047271 0.010119700 8 6 0.001805211 -0.013075118 0.000077022 9 8 -0.003534278 0.016861421 -0.001600660 10 8 -0.004981913 -0.013358659 0.000193342 11 6 -0.010539402 -0.000656430 0.003059535 12 1 -0.006569464 0.005433320 -0.003728033 13 1 0.000023745 0.001443218 -0.000740942 14 1 0.000121296 -0.001749891 0.000365200 15 1 0.001223165 -0.002313396 -0.002258083 16 1 -0.000036576 -0.001710410 -0.004578997 17 1 0.000435677 -0.003793086 -0.000389058 18 1 0.000837862 0.004204292 -0.003294476 19 1 -0.033070226 -0.002909794 0.030066258 20 1 -0.001140226 0.000921516 -0.000546892 21 1 0.002189532 0.002973942 0.007424935 22 1 -0.000115568 -0.000840718 -0.001071518 23 1 -0.001614836 -0.001183566 -0.000118161 ------------------------------------------------------------------- Cartesian Forces: Max 0.074351051 RMS 0.014302069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027748765 RMS 0.004765386 Search for a local minimum. Step number 27 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 26 27 DE= -2.93D-02 DEPred=-2.49D-02 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 8.68D-01 DXNew= 4.4907D+00 2.6054D+00 Trust test= 1.18D+00 RLast= 8.68D-01 DXMaxT set to 2.67D+00 ITU= 1 1 1 1 1 1 -1 1 1 1 1 1 0 1 1 1 1 1 1 1 ITU= 1 1 0 0 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00231 0.00395 0.00637 0.01034 0.01667 Eigenvalues --- 0.01974 0.02470 0.02768 0.02827 0.03180 Eigenvalues --- 0.03844 0.04021 0.04366 0.04465 0.04734 Eigenvalues --- 0.04923 0.05444 0.05786 0.06647 0.06799 Eigenvalues --- 0.07250 0.07584 0.07884 0.08108 0.08143 Eigenvalues --- 0.08942 0.09467 0.09715 0.10085 0.10885 Eigenvalues --- 0.11530 0.11768 0.12458 0.14955 0.15924 Eigenvalues --- 0.16877 0.19004 0.19200 0.20352 0.21817 Eigenvalues --- 0.23313 0.24540 0.26495 0.28134 0.29508 Eigenvalues --- 0.31313 0.34300 0.35852 0.36778 0.36962 Eigenvalues --- 0.37129 0.37213 0.37250 0.37352 0.37584 Eigenvalues --- 0.37989 0.38452 0.39819 0.41312 0.42418 Eigenvalues --- 0.51784 0.64123 3.63881 RFO step: Lambda=-2.02759175D-02 EMin= 2.31358228D-03 Quartic linear search produced a step of 0.73013. Iteration 1 RMS(Cart)= 0.06772588 RMS(Int)= 0.01950038 Iteration 2 RMS(Cart)= 0.01268474 RMS(Int)= 0.00602864 Iteration 3 RMS(Cart)= 0.00058472 RMS(Int)= 0.00600481 Iteration 4 RMS(Cart)= 0.00000630 RMS(Int)= 0.00600481 Iteration 5 RMS(Cart)= 0.00000012 RMS(Int)= 0.00600481 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54776 -0.00332 0.00062 -0.00487 -0.00452 2.54324 R2 2.82537 -0.00627 -0.01673 0.00443 -0.00874 2.81662 R3 2.03530 0.00100 0.00206 -0.00290 -0.00084 2.03446 R4 2.91804 -0.01072 -0.01948 0.01629 -0.00703 2.91101 R5 2.04366 -0.00236 -0.00094 0.01117 0.01023 2.05389 R6 2.90761 -0.00443 0.03491 -0.00106 0.03757 2.94518 R7 2.90992 0.00388 -0.01758 0.04141 0.02389 2.93380 R8 2.08409 0.00390 -0.01323 0.01136 -0.00186 2.08223 R9 3.34210 -0.02775 -0.00711 -0.09615 -0.10498 3.23712 R10 2.89052 -0.00484 0.01693 0.01189 0.02692 2.91744 R11 2.17429 -0.02271 -0.00270 -0.02697 -0.02967 2.14462 R12 2.87646 0.00217 0.02073 0.00989 0.03385 2.91031 R13 2.74439 -0.01207 -0.01888 -0.03242 -0.05084 2.69355 R14 2.06922 0.00037 0.00315 -0.00474 -0.00159 2.06763 R15 2.75668 -0.01172 0.03045 -0.02582 0.00418 2.76086 R16 2.11831 -0.00630 0.00878 -0.01604 -0.00726 2.11106 R17 2.90149 -0.00116 0.03175 -0.01747 0.01174 2.91323 R18 2.09525 -0.00058 0.00515 0.00077 0.00592 2.10117 R19 2.10277 -0.00333 0.00283 -0.00489 -0.00206 2.10070 R20 2.12072 -0.00859 0.00410 -0.01216 -0.00807 2.11266 R21 2.09558 -0.00099 0.01900 -0.00136 0.01764 2.11322 R22 2.75249 -0.01166 0.02707 -0.05266 -0.02524 2.72725 R23 2.74950 -0.00844 0.01642 -0.02836 -0.01234 2.73716 R24 2.07899 -0.00107 -0.00069 -0.00167 -0.00237 2.07663 R25 2.07462 -0.00103 0.00282 -0.00265 0.00016 2.07479 A1 1.97515 0.00308 0.02076 0.00092 0.01391 1.98907 A2 2.19257 -0.00173 -0.01539 0.00975 -0.02239 2.17018 A3 2.10422 -0.00107 0.04436 -0.00873 0.01868 2.12290 A4 2.03284 -0.00057 0.01447 -0.00790 0.00609 2.03893 A5 2.22418 -0.00270 0.00789 -0.01533 -0.00759 2.21660 A6 2.02614 0.00327 -0.02195 0.02327 0.00130 2.02744 A7 1.86362 -0.00322 0.03456 -0.04787 -0.01422 1.84940 A8 1.91778 0.00108 -0.00146 0.00289 -0.00077 1.91701 A9 1.91888 0.00163 -0.01623 0.02466 0.00828 1.92716 A10 1.90230 -0.00242 -0.07088 0.01287 -0.05747 1.84483 A11 1.96511 0.00185 0.01154 -0.00154 0.01254 1.97765 A12 1.89586 0.00102 0.04053 0.00850 0.04786 1.94372 A13 1.69883 0.00234 0.09788 -0.00006 0.10044 1.79927 A14 1.95414 -0.00455 -0.03351 0.00872 -0.02316 1.93098 A15 2.26874 -0.00101 -0.02343 -0.05850 -0.12042 2.14831 A16 1.87794 0.00316 -0.07445 0.03454 -0.04401 1.83392 A17 1.42470 0.00874 0.07351 0.09229 0.18127 1.60597 A18 2.02308 0.00140 0.03302 0.00937 0.03052 2.05360 A19 1.96877 0.00004 -0.00702 -0.01470 -0.02728 1.94149 A20 1.86381 0.00136 -0.02699 0.02896 0.00739 1.87120 A21 1.86440 0.00056 0.00337 0.00803 0.00923 1.87363 A22 1.86506 -0.00081 0.02127 -0.01075 0.00789 1.87294 A23 2.05269 -0.00226 -0.02244 -0.00305 -0.02101 2.03168 A24 1.83639 0.00156 0.03371 -0.00426 0.02917 1.86556 A25 1.84089 0.00231 0.02343 0.02319 0.04515 1.88604 A26 1.97755 0.00002 -0.03364 -0.01214 -0.04838 1.92917 A27 1.99876 -0.00277 0.01720 -0.01621 0.00320 2.00195 A28 1.86178 -0.00287 -0.01664 -0.01231 -0.02746 1.83433 A29 1.95375 0.00235 -0.01071 0.03174 0.01946 1.97321 A30 1.82909 0.00092 0.01648 -0.01364 0.00245 1.83154 A31 1.94719 -0.00435 0.00825 -0.00026 0.00762 1.95481 A32 1.89334 0.00402 -0.00482 0.01439 0.01045 1.90379 A33 1.90550 -0.00008 0.00932 0.01229 0.02097 1.92647 A34 1.94968 -0.00157 -0.00629 -0.02083 -0.02674 1.92294 A35 1.92511 0.00258 -0.00272 -0.00695 -0.01028 1.91484 A36 1.83943 -0.00031 -0.00399 0.00244 -0.00203 1.83739 A37 1.91862 0.00309 0.00529 -0.00581 -0.00311 1.91551 A38 1.92051 -0.00254 0.02650 0.01308 0.03954 1.96005 A39 1.89944 0.00153 -0.02761 0.02104 -0.00504 1.89440 A40 1.96267 0.00082 -0.00057 -0.00863 -0.00833 1.95434 A41 1.93879 -0.00470 0.00876 -0.02356 -0.01517 1.92362 A42 1.82101 0.00167 -0.01368 0.00565 -0.00828 1.81273 A43 1.89926 0.00095 -0.00578 0.01536 0.01070 1.90995 A44 1.89804 0.00132 -0.00034 0.00747 0.00609 1.90412 A45 1.89282 0.00121 0.00019 -0.00107 -0.00083 1.89200 A46 1.89046 -0.00024 -0.00335 0.00464 0.00102 1.89148 A47 1.89643 -0.00222 0.01082 -0.01841 -0.00762 1.88881 A48 1.88149 0.00143 -0.02272 0.01320 -0.01020 1.87128 A49 1.87872 -0.00062 0.01200 -0.00756 0.00492 1.88365 A50 2.02061 0.00056 0.00315 0.00892 0.01210 2.03271 D1 0.06080 -0.00457 -0.08633 -0.01067 -0.09344 -0.03264 D2 -3.07254 -0.00355 -0.10795 -0.01698 -0.12543 3.08522 D3 3.04153 -0.00262 0.11340 0.00218 0.11587 -3.12579 D4 -0.09181 -0.00160 0.09178 -0.00414 0.08388 -0.00793 D5 -1.03841 0.00072 0.09318 -0.02585 0.07265 -0.96576 D6 0.92283 0.00402 0.04989 0.01548 0.06436 0.98720 D7 -2.52553 -0.01257 -0.09375 -0.14294 -0.20690 -2.73243 D8 2.25496 -0.00102 -0.07930 -0.03982 -0.12611 2.12885 D9 -2.06698 0.00228 -0.12259 0.00151 -0.13440 -2.20138 D10 0.76785 -0.01431 -0.26623 -0.15691 -0.40566 0.36218 D11 1.12135 -0.00238 -0.00522 0.00092 -0.01008 1.11127 D12 -0.93930 0.00177 0.05978 0.01137 0.06563 -0.87367 D13 -3.02505 -0.00117 0.02073 -0.01621 0.00111 -3.02394 D14 -2.02754 -0.00331 0.01448 0.00634 0.01833 -2.00920 D15 2.19500 0.00084 0.07947 0.01679 0.09404 2.28904 D16 0.10925 -0.00210 0.04042 -0.01080 0.02953 0.13877 D17 -0.93446 0.00026 0.01678 -0.02632 -0.00953 -0.94399 D18 -2.96464 0.00229 0.03963 -0.01944 0.02222 -2.94243 D19 1.22162 0.00316 0.03000 0.02062 0.05302 1.27464 D20 1.13631 -0.00155 -0.00220 -0.04272 -0.04606 1.09025 D21 -0.89387 0.00048 0.02065 -0.03584 -0.01432 -0.90819 D22 -2.99079 0.00136 0.01103 0.00422 0.01648 -2.97431 D23 -3.04199 -0.00073 0.00816 -0.02415 -0.01774 -3.05973 D24 1.21102 0.00130 0.03101 -0.01727 0.01400 1.22502 D25 -0.88590 0.00217 0.02138 0.02279 0.04480 -0.84110 D26 0.80074 -0.00055 0.00327 -0.00008 0.00282 0.80356 D27 2.95563 -0.00262 -0.00252 -0.01656 -0.01867 2.93696 D28 -1.33154 -0.00088 -0.00487 0.00044 -0.00397 -1.33551 D29 -1.23580 0.00412 0.00451 0.04853 0.05149 -1.18432 D30 0.91909 0.00205 -0.00128 0.03205 0.03000 0.94909 D31 2.91510 0.00379 -0.00363 0.04905 0.04469 2.95979 D32 2.90049 0.00272 0.00711 0.03703 0.04357 2.94406 D33 -1.22780 0.00066 0.00132 0.02055 0.02208 -1.20572 D34 0.76821 0.00239 -0.00103 0.03755 0.03678 0.80499 D35 1.10180 -0.00378 -0.09374 -0.00059 -0.09945 1.00234 D36 -3.13770 -0.00390 -0.08893 -0.00369 -0.10040 3.04509 D37 -1.17966 -0.00126 -0.06093 0.00809 -0.05924 -1.23890 D38 -0.92066 -0.00072 -0.08189 -0.02033 -0.10049 -1.02114 D39 1.12303 -0.00084 -0.07707 -0.02343 -0.10143 1.02160 D40 3.08107 0.00179 -0.04907 -0.01165 -0.06027 3.02080 D41 -2.92131 -0.00460 -0.14571 -0.05557 -0.18339 -3.10471 D42 -0.87763 -0.00472 -0.14090 -0.05867 -0.18434 -1.06196 D43 1.08041 -0.00209 -0.11290 -0.04690 -0.14318 0.93724 D44 -0.98384 -0.00129 0.02121 -0.00582 0.01243 -0.97141 D45 3.12854 -0.00271 0.00101 0.00013 -0.00264 3.12590 D46 1.14313 -0.00418 0.01765 -0.02511 -0.01125 1.13188 D47 0.86280 0.00103 0.08212 0.01556 0.09640 0.95920 D48 -1.30801 -0.00040 0.06192 0.02151 0.08133 -1.22668 D49 2.98976 -0.00187 0.07856 -0.00373 0.07272 3.06248 D50 2.41791 0.01306 0.14601 0.14158 0.29544 2.71335 D51 0.24710 0.01164 0.12582 0.14753 0.28037 0.52747 D52 -1.73831 0.01017 0.14245 0.12229 0.27175 -1.46655 D53 -0.09186 0.00050 0.03125 0.02439 0.06300 -0.02886 D54 2.01579 0.00027 -0.00374 0.01608 0.01556 2.03135 D55 -2.27622 0.00090 0.00066 0.00887 0.01220 -2.26402 D56 -2.13481 -0.00067 0.05453 0.00401 0.06427 -2.07054 D57 -0.02716 -0.00090 0.01954 -0.00430 0.01683 -0.01033 D58 1.96401 -0.00026 0.02393 -0.01151 0.01347 1.97749 D59 2.09053 -0.00066 0.00867 0.01948 0.03404 2.12457 D60 -2.08501 -0.00089 -0.02632 0.01117 -0.01340 -2.09841 D61 -0.09383 -0.00025 -0.02192 0.00396 -0.01676 -0.11059 D62 -2.01990 0.00120 0.00654 0.01716 0.02698 -1.99292 D63 0.09123 0.00154 -0.00437 0.00965 0.00310 0.09433 D64 2.28605 -0.00070 -0.00164 -0.00233 -0.00039 2.28566 D65 1.97077 0.00103 -0.02920 0.01253 -0.01690 1.95387 D66 -0.04704 0.00000 -0.02820 -0.00146 -0.02991 -0.07695 D67 -2.12142 -0.00179 -0.01643 -0.02535 -0.04052 -2.16193 D68 0.09253 0.00249 -0.02624 -0.00208 -0.02662 0.06591 D69 2.23873 0.00204 0.01090 0.00450 0.01633 2.25506 D70 -2.01083 0.00158 -0.00088 -0.00932 -0.00874 -2.01957 D71 -2.03006 0.00151 -0.02147 -0.00567 -0.02647 -2.05653 D72 0.11614 0.00106 0.01566 0.00091 0.01648 0.13263 D73 2.14977 0.00060 0.00389 -0.01291 -0.00859 2.14118 D74 2.21348 0.00123 -0.01080 0.00855 -0.00189 2.21159 D75 -1.92351 0.00078 0.02633 0.01513 0.04106 -1.88245 D76 0.11011 0.00033 0.01456 0.00131 0.01599 0.12611 D77 -0.12226 -0.00171 -0.01226 -0.01119 -0.02211 -0.14437 D78 1.91522 0.00051 -0.04106 0.00637 -0.03407 1.88115 D79 -2.15969 -0.00043 -0.03226 0.00838 -0.02337 -2.18306 D80 0.10440 0.00109 0.02528 0.00754 0.03263 0.13703 D81 -1.93884 -0.00004 0.04177 -0.00448 0.03731 -1.90154 D82 2.15319 -0.00123 0.04440 -0.01884 0.02585 2.17904 Item Value Threshold Converged? Maximum Force 0.027749 0.000450 NO RMS Force 0.004765 0.000300 NO Maximum Displacement 0.420879 0.001800 NO RMS Displacement 0.070999 0.001200 NO Predicted change in Energy=-1.858962D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.479998 -0.282703 0.329598 2 6 0 -3.584606 1.051977 0.191989 3 6 0 -2.277913 1.863677 0.273514 4 6 0 -2.080218 -0.766028 0.498662 5 6 0 -1.281267 -0.129644 -0.876512 6 6 0 -1.411352 1.403712 -0.937477 7 6 0 -1.480691 1.452803 1.540748 8 6 0 -1.409261 -0.078154 1.707007 9 8 0 0.104533 -0.432532 -0.736937 10 8 0 -0.045601 1.906853 -0.810777 11 6 0 0.850107 0.792793 -0.577186 12 1 0 -0.361564 -0.432916 1.869270 13 1 0 -1.945231 -0.391254 2.637180 14 1 0 -0.456022 1.880186 1.479963 15 1 0 -1.934407 1.907711 2.447916 16 1 0 -4.310885 -0.965435 0.279151 17 1 0 -4.491915 1.621520 0.008420 18 1 0 -2.495430 2.943850 0.268748 19 1 0 -1.755457 -1.824038 0.247451 20 1 0 -1.641453 -0.683620 -1.748595 21 1 0 -1.763590 1.773757 -1.930936 22 1 0 1.187046 0.859671 0.466649 23 1 0 1.632681 0.821294 -1.346741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345827 0.000000 3 C 2.460712 1.540439 0.000000 4 C 1.490493 2.379574 2.646719 0.000000 5 C 2.512477 2.800587 2.507826 1.713012 0.000000 6 C 2.954448 2.474357 1.558523 2.686568 1.540071 7 C 2.911373 2.531061 1.552501 2.523606 2.896041 8 C 2.495406 2.881771 2.565183 1.543843 2.587199 9 O 3.742834 4.083677 3.459716 2.532007 1.425365 10 O 4.229621 3.776362 2.482089 3.605356 2.382963 11 C 4.552884 4.508380 3.413941 3.489151 2.341633 12 H 3.481061 3.925071 3.390158 2.223354 2.911554 13 H 2.773487 3.278632 3.283643 2.175302 3.585431 14 H 3.891768 3.483224 2.185195 3.256288 3.205217 15 H 3.416729 2.923123 2.201808 3.312058 3.953382 16 H 1.076588 2.145932 3.483803 2.250294 3.348535 17 H 2.180183 1.086870 2.242927 3.428849 3.762704 18 H 3.373977 2.184349 1.101866 3.740114 3.497452 19 H 2.314412 3.408859 3.724631 1.134884 2.087850 20 H 2.803545 3.248692 3.314020 2.291172 1.094144 21 H 3.505010 2.888577 2.265440 3.528981 2.228762 22 H 4.806776 4.783417 3.612653 3.649511 2.979160 23 H 5.492577 5.444354 4.359419 4.439676 3.101047 6 7 8 9 10 6 C 0.000000 7 C 2.479681 0.000000 8 C 3.031373 1.541614 0.000000 9 O 2.389543 3.354888 2.896553 0.000000 10 O 1.460987 2.792009 3.484114 2.345360 0.000000 11 C 2.370070 3.217745 3.328788 1.443198 1.448443 12 H 3.514696 2.217275 1.117969 2.647558 3.571695 13 H 4.035480 2.195110 1.118266 3.948152 4.558322 14 H 2.642669 1.111889 2.189819 3.252312 2.327369 15 H 3.462440 1.111644 2.183663 4.447168 3.766520 16 H 3.937046 3.930585 3.353426 4.562054 5.256485 17 H 3.229865 3.382893 3.908561 5.089403 4.530145 18 H 2.236566 2.207011 3.518644 4.378488 2.870958 19 H 3.455550 3.533525 2.301796 2.522869 4.238278 20 H 2.251180 3.925547 3.515919 2.033461 3.183834 21 H 1.117124 3.497947 4.097530 3.127815 2.055227 22 H 3.003202 2.936378 3.026352 2.071290 2.061025 23 H 3.126155 4.292958 4.403157 2.068617 2.069378 11 12 13 14 15 11 C 0.000000 12 H 2.992600 0.000000 13 H 4.421315 1.760517 0.000000 14 H 2.668382 2.347536 2.952344 0.000000 15 H 4.260024 2.878750 2.306768 1.767290 0.000000 16 H 5.519105 4.290594 3.389145 4.939582 4.313485 17 H 5.437548 4.974261 4.176989 4.303578 3.545969 18 H 4.066358 4.303209 4.127361 2.599540 2.477318 19 H 3.783753 2.551167 2.792792 4.114473 4.335898 20 H 3.124078 3.845766 4.405994 4.289747 4.940801 21 H 3.102635 4.612662 5.058454 3.654490 4.384230 22 H 1.098905 2.456892 4.010882 2.183559 3.842821 23 H 1.097930 3.986576 5.490296 3.670721 5.320136 16 17 18 19 20 16 H 0.000000 17 H 2.607374 0.000000 18 H 4.310277 2.408793 0.000000 19 H 2.696000 4.406496 4.825014 0.000000 20 H 3.364081 4.065206 4.237627 2.301684 0.000000 21 H 4.344694 3.350827 2.596790 4.205896 2.467157 22 H 5.795982 5.748129 4.235988 3.988566 3.910173 23 H 6.415754 6.323567 4.914911 4.584616 3.625770 21 22 23 21 H 0.000000 22 H 3.910271 0.000000 23 H 3.575350 1.867739 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.109311 0.604378 0.636264 2 6 0 -2.011355 -0.737763 0.618629 3 6 0 -0.754840 -1.334342 -0.043351 4 6 0 -0.938142 1.304805 0.036820 5 6 0 0.385350 0.678151 0.925686 6 6 0 0.451956 -0.856814 0.819556 7 6 0 -0.546228 -0.700045 -1.444925 8 6 0 -0.706418 0.832927 -1.414761 9 8 0 1.574039 1.196210 0.333827 10 8 0 1.712814 -1.136722 0.136643 11 6 0 2.329101 0.115000 -0.252421 12 1 0 0.157369 1.353397 -1.897294 13 1 0 -1.585069 1.141886 -2.033658 14 1 0 0.464141 -0.972742 -1.820541 15 1 0 -1.258876 -1.137161 -2.177601 16 1 0 -2.926536 1.147922 1.078694 17 1 0 -2.715179 -1.450587 1.040293 18 1 0 -0.838104 -2.431187 -0.107443 19 1 0 -0.656884 2.373629 0.294639 20 1 0 0.326024 1.093954 1.936002 21 1 0 0.544222 -1.360427 1.812444 22 1 0 2.250135 0.190383 -1.345889 23 1 0 3.343263 0.137250 0.167615 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9782191 1.1753257 1.0714098 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.9756870474 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\WLT_exercise 2_exo product_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999786 -0.006919 0.018532 0.006066 Ang= -2.37 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.919130714781E-01 A.U. after 13 cycles NFock= 12 Conv=0.43D-08 -V/T= 0.9976 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 0.001515632 0.005596650 -0.002390544 2 6 0.007862077 0.008305783 0.001692399 3 6 -0.005110871 -0.014529647 -0.001503106 4 6 0.047971072 0.014252871 -0.050379476 5 6 -0.020611484 -0.011313023 0.030807791 6 6 0.000445092 0.000433333 -0.000293038 7 6 -0.003099440 0.003626941 0.008589727 8 6 -0.007162553 -0.011809375 0.004161506 9 8 0.004692217 0.004373566 -0.003467711 10 8 -0.005541350 -0.008333744 -0.004230633 11 6 -0.004583792 0.003871989 0.002195222 12 1 -0.006840983 0.002847209 -0.006120793 13 1 0.001878685 0.001970733 -0.004581227 14 1 -0.002573721 0.000104417 -0.000191312 15 1 -0.000141664 -0.001184160 -0.004195121 16 1 0.000278404 -0.002930345 0.001474869 17 1 0.002269417 -0.004388049 0.002480350 18 1 0.003257883 0.001568412 -0.001450350 19 1 -0.018044382 0.007670695 0.022407050 20 1 0.000295650 0.000083622 -0.002503138 21 1 0.001496016 0.001204557 0.007397396 22 1 0.002323949 -0.001031888 0.000081369 23 1 -0.000575853 -0.000390546 0.000018771 ------------------------------------------------------------------- Cartesian Forces: Max 0.050379476 RMS 0.011187021 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029557379 RMS 0.004183653 Search for a local minimum. Step number 28 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 27 28 DE= -2.21D-02 DEPred=-1.86D-02 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 9.21D-01 DXNew= 4.4907D+00 2.7631D+00 Trust test= 1.19D+00 RLast= 9.21D-01 DXMaxT set to 2.76D+00 ITU= 1 1 1 1 1 1 1 -1 1 1 1 1 1 0 1 1 1 1 1 1 ITU= 1 1 1 0 0 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00395 0.00639 0.01064 0.01756 Eigenvalues --- 0.01955 0.02511 0.02703 0.02862 0.02984 Eigenvalues --- 0.03565 0.03888 0.04054 0.04411 0.04737 Eigenvalues --- 0.04861 0.05459 0.05623 0.06531 0.06721 Eigenvalues --- 0.07046 0.07543 0.07757 0.08111 0.08329 Eigenvalues --- 0.09032 0.09597 0.09837 0.10097 0.11232 Eigenvalues --- 0.11513 0.11860 0.12517 0.15126 0.15896 Eigenvalues --- 0.16883 0.18607 0.19096 0.19839 0.21744 Eigenvalues --- 0.23655 0.24528 0.26471 0.28151 0.29219 Eigenvalues --- 0.31241 0.34741 0.35958 0.36365 0.37055 Eigenvalues --- 0.37133 0.37189 0.37241 0.37486 0.37594 Eigenvalues --- 0.38460 0.38693 0.39780 0.41254 0.41798 Eigenvalues --- 0.49709 0.59983 3.64440 RFO step: Lambda=-1.48500518D-02 EMin= 2.35574379D-03 Quartic linear search produced a step of 0.61054. Iteration 1 RMS(Cart)= 0.03433842 RMS(Int)= 0.01349416 Iteration 2 RMS(Cart)= 0.00894588 RMS(Int)= 0.00499712 Iteration 3 RMS(Cart)= 0.00029359 RMS(Int)= 0.00498870 Iteration 4 RMS(Cart)= 0.00000307 RMS(Int)= 0.00498870 Iteration 5 RMS(Cart)= 0.00000005 RMS(Int)= 0.00498870 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54324 -0.00656 -0.00276 -0.00863 -0.01244 2.53081 R2 2.81662 -0.00399 -0.00534 0.01076 0.00820 2.82483 R3 2.03446 0.00157 -0.00051 0.00849 0.00798 2.04243 R4 2.91101 -0.01306 -0.00430 -0.04038 -0.04879 2.86222 R5 2.05389 -0.00461 0.00625 -0.00761 -0.00137 2.05252 R6 2.94518 -0.00873 0.02294 -0.00229 0.02368 2.96886 R7 2.93380 -0.00338 0.01458 -0.01922 -0.00617 2.92763 R8 2.08223 0.00090 -0.00114 0.00018 -0.00096 2.08126 R9 3.23712 -0.02956 -0.06409 -0.13752 -0.20291 3.03422 R10 2.91744 -0.01128 0.01644 -0.02590 -0.00866 2.90879 R11 2.14462 -0.01727 -0.01812 -0.01715 -0.03527 2.10935 R12 2.91031 -0.00020 0.02067 0.01282 0.03586 2.94617 R13 2.69355 0.00274 -0.03104 0.01301 -0.01775 2.67580 R14 2.06763 0.00186 -0.00097 0.00905 0.00808 2.07572 R15 2.76086 -0.00774 0.00255 -0.00648 -0.00418 2.75668 R16 2.11106 -0.00665 -0.00443 -0.01664 -0.02107 2.08999 R17 2.91323 -0.00190 0.00717 0.02756 0.03366 2.94689 R18 2.10117 -0.00232 0.00361 -0.00500 -0.00139 2.09978 R19 2.10070 -0.00385 -0.00126 -0.01259 -0.01385 2.08686 R20 2.11266 -0.00820 -0.00493 -0.01941 -0.02433 2.08832 R21 2.11322 -0.00526 0.01077 -0.00831 0.00246 2.11567 R22 2.72725 -0.00330 -0.01541 0.00950 -0.00574 2.72151 R23 2.73716 -0.00500 -0.00754 -0.00174 -0.00952 2.72764 R24 2.07663 0.00073 -0.00144 0.00138 -0.00007 2.07656 R25 2.07479 -0.00043 0.00010 0.00596 0.00606 2.08085 A1 1.98907 0.00119 0.00850 0.00814 0.01649 2.00555 A2 2.17018 0.00223 -0.01367 0.01044 -0.01159 2.15859 A3 2.12290 -0.00334 0.01141 -0.01708 -0.01294 2.10996 A4 2.03893 -0.00111 0.00372 -0.01648 -0.01301 2.02592 A5 2.21660 -0.00209 -0.00463 -0.00916 -0.01386 2.20273 A6 2.02744 0.00322 0.00080 0.02578 0.02649 2.05392 A7 1.84940 -0.00300 -0.00868 -0.01486 -0.02444 1.82496 A8 1.91701 0.00105 -0.00047 -0.00782 -0.01099 1.90602 A9 1.92716 0.00070 0.00506 0.01731 0.02276 1.94992 A10 1.84483 0.00260 -0.03509 0.03565 0.00168 1.84650 A11 1.97765 0.00034 0.00765 -0.01659 -0.00796 1.96969 A12 1.94372 -0.00164 0.02922 -0.01343 0.01534 1.95906 A13 1.79927 -0.00120 0.06132 0.00978 0.07273 1.87200 A14 1.93098 -0.00339 -0.01414 -0.03933 -0.05842 1.87257 A15 2.14831 -0.00142 -0.07352 0.03339 -0.07826 2.07005 A16 1.83392 0.00696 -0.02687 0.05655 0.02861 1.86253 A17 1.60597 0.00569 0.11067 0.06685 0.18909 1.79507 A18 2.05360 -0.00160 0.01863 -0.06918 -0.07633 1.97727 A19 1.94149 0.00081 -0.01665 -0.00054 -0.02102 1.92047 A20 1.87120 0.00285 0.00451 0.04581 0.05311 1.92431 A21 1.87363 -0.00007 0.00563 0.00710 0.01122 1.88484 A22 1.87294 -0.00255 0.00482 -0.01411 -0.01095 1.86200 A23 2.03168 -0.00034 -0.01283 -0.01622 -0.02551 2.00617 A24 1.86556 -0.00043 0.01781 -0.01704 -0.00068 1.86488 A25 1.88604 -0.00066 0.02757 0.00056 0.02737 1.91341 A26 1.92917 0.00194 -0.02954 0.00912 -0.02185 1.90732 A27 2.00195 -0.00226 0.00195 -0.02881 -0.02688 1.97507 A28 1.83433 -0.00051 -0.01676 0.00269 -0.01332 1.82101 A29 1.97321 0.00299 0.01188 0.02227 0.03390 2.00711 A30 1.83154 -0.00130 0.00150 -0.00305 -0.00220 1.82934 A31 1.95481 -0.00414 0.00465 -0.01396 -0.00980 1.94501 A32 1.90379 0.00186 0.00638 0.00089 0.00847 1.91227 A33 1.92647 -0.00101 0.01281 -0.01750 -0.00560 1.92087 A34 1.92294 0.00002 -0.01632 0.00788 -0.00857 1.91438 A35 1.91484 0.00388 -0.00627 0.01785 0.01183 1.92667 A36 1.83739 -0.00037 -0.00124 0.00603 0.00447 1.84186 A37 1.91551 0.00153 -0.00190 -0.00705 -0.00702 1.90850 A38 1.96005 -0.00387 0.02414 -0.01707 0.00522 1.96527 A39 1.89440 0.00134 -0.00308 0.01409 0.01136 1.90576 A40 1.95434 0.00153 -0.00509 -0.00293 -0.00822 1.94613 A41 1.92362 -0.00230 -0.00926 -0.00677 -0.01722 1.90640 A42 1.81273 0.00171 -0.00506 0.02175 0.01676 1.82949 A43 1.90995 0.00051 0.00653 0.01171 0.01905 1.92900 A44 1.90412 0.00418 0.00372 0.01281 0.01605 1.92017 A45 1.89200 -0.00177 -0.00050 -0.01304 -0.01330 1.87870 A46 1.89148 0.00051 0.00062 0.00670 0.00711 1.89859 A47 1.88881 -0.00058 -0.00465 -0.00246 -0.00701 1.88180 A48 1.87128 0.00276 -0.00623 0.01672 0.01000 1.88128 A49 1.88365 -0.00016 0.00300 0.00202 0.00535 1.88900 A50 2.03271 -0.00087 0.00739 -0.01063 -0.00325 2.02946 D1 -0.03264 -0.00108 -0.05705 -0.00450 -0.05896 -0.09161 D2 3.08522 -0.00028 -0.07658 0.00334 -0.07389 3.01133 D3 -3.12579 -0.00283 0.07074 -0.03887 0.03621 -3.08958 D4 -0.00793 -0.00204 0.05121 -0.03104 0.02129 0.01336 D5 -0.96576 -0.00292 0.04436 -0.01559 0.03154 -0.93422 D6 0.98720 0.00307 0.03930 0.03804 0.07417 1.06137 D7 -2.73243 -0.00865 -0.12632 -0.11823 -0.22226 -2.95469 D8 2.12885 -0.00105 -0.07699 0.01858 -0.06072 2.06813 D9 -2.20138 0.00494 -0.08206 0.07221 -0.01810 -2.21947 D10 0.36218 -0.00678 -0.24767 -0.08406 -0.31453 0.04766 D11 1.11127 -0.00026 -0.00616 -0.00678 -0.01595 1.09532 D12 -0.87367 -0.00221 0.04007 -0.03683 -0.00063 -0.87430 D13 -3.02394 -0.00132 0.00068 -0.02622 -0.02808 -3.05201 D14 -2.00920 -0.00090 0.01119 -0.01334 -0.00184 -2.01105 D15 2.28904 -0.00286 0.05742 -0.04338 0.01347 2.30251 D16 0.13877 -0.00196 0.01803 -0.03278 -0.01397 0.12480 D17 -0.94399 -0.00212 -0.00582 -0.03091 -0.03708 -0.98108 D18 -2.94243 -0.00216 0.01356 -0.03925 -0.02455 -2.96698 D19 1.27464 -0.00037 0.03237 -0.02251 0.01039 1.28503 D20 1.09025 -0.00110 -0.02812 -0.03018 -0.05965 1.03060 D21 -0.90819 -0.00115 -0.00874 -0.03853 -0.04712 -0.95531 D22 -2.97431 0.00065 0.01006 -0.02178 -0.01217 -2.98648 D23 -3.05973 -0.00116 -0.01083 -0.03245 -0.04423 -3.10396 D24 1.22502 -0.00120 0.00855 -0.04079 -0.03170 1.19332 D25 -0.84110 0.00059 0.02735 -0.02405 0.00325 -0.83785 D26 0.80356 0.00191 0.00172 0.03270 0.03440 0.83796 D27 2.93696 0.00048 -0.01140 0.03404 0.02292 2.95989 D28 -1.33551 0.00054 -0.00243 0.03205 0.03002 -1.30549 D29 -1.18432 0.00355 0.03144 0.03511 0.06680 -1.11751 D30 0.94909 0.00212 0.01831 0.03644 0.05533 1.00441 D31 2.95979 0.00218 0.02729 0.03446 0.06242 3.02222 D32 2.94406 0.00241 0.02660 0.04013 0.06626 3.01033 D33 -1.20572 0.00098 0.01348 0.04147 0.05479 -1.15093 D34 0.80499 0.00103 0.02245 0.03948 0.06188 0.86687 D35 1.00234 0.00014 -0.06072 -0.01886 -0.08134 0.92101 D36 3.04509 -0.00080 -0.06130 -0.00891 -0.07495 2.97014 D37 -1.23890 0.00005 -0.03617 -0.00291 -0.04250 -1.28140 D38 -1.02114 0.00168 -0.06135 -0.00142 -0.06016 -1.08130 D39 1.02160 0.00074 -0.06193 0.00854 -0.05377 0.96783 D40 3.02080 0.00159 -0.03680 0.01453 -0.02132 2.99948 D41 -3.10471 0.00016 -0.11197 0.03861 -0.06169 3.11679 D42 -1.06196 -0.00078 -0.11254 0.04857 -0.05530 -1.11726 D43 0.93724 0.00007 -0.08741 0.05456 -0.02285 0.91439 D44 -0.97141 -0.00184 0.00759 -0.03083 -0.02101 -0.99242 D45 3.12590 -0.00216 -0.00161 -0.00923 -0.00882 3.11708 D46 1.13188 -0.00290 -0.00687 -0.03467 -0.03931 1.09256 D47 0.95920 -0.00117 0.05886 -0.00797 0.05031 1.00951 D48 -1.22668 -0.00150 0.04966 0.01363 0.06250 -1.16418 D49 3.06248 -0.00224 0.04440 -0.01182 0.03201 3.09449 D50 2.71335 0.00905 0.18037 0.07877 0.25899 2.97234 D51 0.52747 0.00873 0.17117 0.10037 0.27119 0.79866 D52 -1.46655 0.00799 0.16592 0.07492 0.24069 -1.22586 D53 -0.02886 -0.00040 0.03846 0.02113 0.06319 0.03433 D54 2.03135 0.00126 0.00950 0.03332 0.04392 2.07527 D55 -2.26402 0.00086 0.00745 0.04204 0.04972 -2.21430 D56 -2.07054 -0.00276 0.03924 -0.02537 0.01741 -2.05313 D57 -0.01033 -0.00110 0.01028 -0.01318 -0.00187 -0.01220 D58 1.97749 -0.00150 0.00823 -0.00446 0.00393 1.98142 D59 2.12457 -0.00007 0.02078 0.01752 0.04183 2.16639 D60 -2.09841 0.00159 -0.00818 0.02971 0.02255 -2.07586 D61 -0.11059 0.00119 -0.01023 0.03843 0.02835 -0.08224 D62 -1.99292 0.00029 0.01647 -0.00586 0.01324 -1.97968 D63 0.09433 0.00141 0.00189 0.01046 0.01097 0.10530 D64 2.28566 -0.00079 -0.00024 -0.02772 -0.02624 2.25943 D65 1.95387 0.00015 -0.01032 0.01743 0.00667 1.96054 D66 -0.07695 0.00026 -0.01826 0.01085 -0.00765 -0.08460 D67 -2.16193 -0.00229 -0.02474 -0.01420 -0.03888 -2.20081 D68 0.06591 0.00227 -0.01625 0.01586 0.00205 0.06796 D69 2.25506 -0.00051 0.00997 -0.01377 -0.00229 2.25278 D70 -2.01957 0.00108 -0.00534 0.00710 0.00294 -2.01663 D71 -2.05653 0.00270 -0.01616 0.01869 0.00379 -2.05274 D72 0.13263 -0.00008 0.01006 -0.01094 -0.00055 0.13208 D73 2.14118 0.00152 -0.00524 0.00993 0.00468 2.14586 D74 2.21159 0.00089 -0.00115 -0.00341 -0.00349 2.20809 D75 -1.88245 -0.00189 0.02507 -0.03303 -0.00783 -1.89027 D76 0.12611 -0.00029 0.00976 -0.01217 -0.00260 0.12350 D77 -0.14437 -0.00106 -0.01350 -0.00294 -0.01539 -0.15976 D78 1.88115 0.00153 -0.02080 0.01342 -0.00696 1.87419 D79 -2.18306 0.00039 -0.01427 0.00299 -0.01098 -2.19404 D80 0.13703 0.00061 0.01992 -0.00601 0.01349 0.15051 D81 -1.90154 -0.00054 0.02278 -0.01599 0.00680 -1.89473 D82 2.17904 -0.00110 0.01578 -0.01478 0.00104 2.18008 Item Value Threshold Converged? Maximum Force 0.029557 0.000450 NO RMS Force 0.004184 0.000300 NO Maximum Displacement 0.207936 0.001800 NO RMS Displacement 0.039583 0.001200 NO Predicted change in Energy=-1.323731D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.449986 -0.242868 0.343079 2 6 0 -3.567226 1.084437 0.208555 3 6 0 -2.279207 1.877701 0.284774 4 6 0 -2.044664 -0.745645 0.425620 5 6 0 -1.258404 -0.174014 -0.852311 6 6 0 -1.431526 1.373023 -0.937905 7 6 0 -1.491762 1.450809 1.548826 8 6 0 -1.400460 -0.101498 1.666348 9 8 0 0.129953 -0.421266 -0.724616 10 8 0 -0.073529 1.894929 -0.830779 11 6 0 0.851877 0.816301 -0.578590 12 1 0 -0.359066 -0.435139 1.825755 13 1 0 -1.951408 -0.434978 2.582141 14 1 0 -0.469261 1.884356 1.514315 15 1 0 -1.963712 1.877888 2.451257 16 1 0 -4.281045 -0.929163 0.262541 17 1 0 -4.486165 1.631374 0.018486 18 1 0 -2.466425 2.962668 0.256787 19 1 0 -1.865492 -1.845186 0.355922 20 1 0 -1.600445 -0.728089 -1.736924 21 1 0 -1.803016 1.748710 -1.909516 22 1 0 1.195380 0.904907 0.461443 23 1 0 1.633097 0.844222 -1.354104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339246 0.000000 3 C 2.423002 1.514619 0.000000 4 C 1.494834 2.390505 2.637574 0.000000 5 C 2.497345 2.835453 2.558229 1.605638 0.000000 6 C 2.885516 2.441079 1.571052 2.593047 1.559045 7 C 2.856048 2.497620 1.549236 2.528182 2.908602 8 C 2.443682 2.868184 2.568691 1.539263 2.523703 9 O 3.740022 4.099645 3.479680 2.481376 1.415972 10 O 4.165163 3.734037 2.471794 3.526549 2.384307 11 C 4.525189 4.496662 3.416965 3.440649 2.347112 12 H 3.433523 3.900863 3.377986 2.213150 2.837081 13 H 2.701119 3.248600 3.276253 2.180779 3.513377 14 H 3.844684 3.455758 2.188085 3.253315 3.234277 15 H 3.339317 2.868891 2.189335 3.315523 3.952382 16 H 1.080808 2.137063 3.447657 2.249816 3.309003 17 H 2.166058 1.086147 2.236571 3.431749 3.799494 18 H 3.354146 2.177577 1.101357 3.736037 3.539518 19 H 2.253489 3.391211 3.746480 1.116222 2.149697 20 H 2.825359 3.307320 3.367213 2.207767 1.098422 21 H 3.428276 2.835476 2.249068 3.425356 2.260786 22 H 4.786525 4.772693 3.612519 3.636412 2.985142 23 H 5.468083 5.435345 4.365790 4.384179 3.106346 6 7 8 9 10 6 C 0.000000 7 C 2.488676 0.000000 8 C 2.992876 1.559425 0.000000 9 O 2.388134 3.362019 2.856769 0.000000 10 O 1.458773 2.805557 3.461518 2.327539 0.000000 11 C 2.377599 3.228180 3.309853 1.440163 1.443404 12 H 3.472381 2.217316 1.105092 2.596868 3.545126 13 H 3.991223 2.198910 1.119567 3.907288 4.539044 14 H 2.683430 1.111153 2.198604 3.269215 2.378273 15 H 3.467640 1.104317 2.202568 4.444741 3.787459 16 H 3.854982 3.885730 3.309603 4.548554 5.184017 17 H 3.211269 3.367639 3.903827 5.106279 4.501340 18 H 2.241713 2.214734 3.537267 4.376682 2.837044 19 H 3.495595 3.525093 2.230228 2.678976 4.313682 20 H 2.254248 3.944054 3.466247 2.028099 3.167458 21 H 1.105972 3.485076 4.046248 3.138337 2.043570 22 H 3.012962 2.949770 3.033650 2.073790 2.064004 23 H 3.137638 4.308097 4.384060 2.063288 2.071335 11 12 13 14 15 11 C 0.000000 12 H 2.968730 0.000000 13 H 4.406169 1.762859 0.000000 14 H 2.695626 2.342903 2.952341 0.000000 15 H 4.270186 2.883788 2.316599 1.763884 0.000000 16 H 5.486441 4.250837 3.324451 4.900257 4.247358 17 H 5.432820 4.956777 4.155373 4.293835 3.513106 18 H 4.039291 4.295080 4.149278 2.594763 2.499033 19 H 3.916749 2.533369 2.636687 4.147387 4.273331 20 H 3.121019 3.784114 4.343203 4.321458 4.946104 21 H 3.112749 4.561407 4.996549 3.676945 4.365645 22 H 1.098870 2.464421 4.024292 2.199747 3.858227 23 H 1.101139 3.964465 5.475313 3.705350 5.337254 16 17 18 19 20 16 H 0.000000 17 H 2.580307 0.000000 18 H 4.294092 2.430737 0.000000 19 H 2.585095 4.366722 4.846278 0.000000 20 H 3.350210 4.120183 4.283280 2.387083 0.000000 21 H 4.246112 3.306093 2.570346 4.248789 2.491055 22 H 5.778806 5.744903 4.205363 4.116197 3.913583 23 H 6.382438 6.320521 4.887624 4.732571 3.615869 21 22 23 21 H 0.000000 22 H 3.914566 0.000000 23 H 3.596311 1.868553 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.076011 0.611602 0.610872 2 6 0 -2.015011 -0.726229 0.602653 3 6 0 -0.788289 -1.332793 -0.046427 4 6 0 -0.858626 1.300623 0.083849 5 6 0 0.402457 0.726409 0.895036 6 6 0 0.412865 -0.831381 0.833358 7 6 0 -0.582888 -0.695200 -1.443359 8 6 0 -0.681229 0.859841 -1.380245 9 8 0 1.609680 1.164930 0.298976 10 8 0 1.668164 -1.158065 0.165885 11 6 0 2.328190 0.051271 -0.264565 12 1 0 0.186928 1.340717 -1.866341 13 1 0 -1.566689 1.197789 -1.976216 14 1 0 0.409753 -0.991470 -1.845291 15 1 0 -1.323131 -1.098906 -2.156505 16 1 0 -2.871040 1.172428 1.081561 17 1 0 -2.739878 -1.404266 1.043729 18 1 0 -0.853757 -2.431130 -0.094944 19 1 0 -0.764646 2.403611 0.227154 20 1 0 0.375495 1.149744 1.908244 21 1 0 0.474359 -1.337592 1.814757 22 1 0 2.256034 0.101483 -1.359913 23 1 0 3.345062 0.057821 0.157849 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9987424 1.1921739 1.0788442 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.1605281708 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\WLT_exercise 2_exo product_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999950 0.002532 -0.001252 0.009571 Ang= 1.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106574278611 A.U. after 13 cycles NFock= 12 Conv=0.40D-08 -V/T= 0.9972 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 -0.006932975 -0.003953574 -0.015134940 2 6 -0.004016882 0.008864701 0.001172352 3 6 0.006425245 -0.013130049 -0.006763651 4 6 0.028193687 0.001838001 -0.012993752 5 6 -0.026598529 0.003223338 0.012167686 6 6 0.006291925 0.002635728 0.006446090 7 6 0.001608357 -0.002828417 0.007006124 8 6 -0.006847210 0.005714390 0.011996112 9 8 0.012090098 -0.002628813 -0.002076572 10 8 -0.003560748 -0.003670926 -0.004723318 11 6 -0.004962190 0.003588222 0.000752095 12 1 -0.001594212 0.001010725 -0.004351202 13 1 0.002926508 0.001589154 -0.005202139 14 1 -0.002784085 -0.000027294 -0.000680437 15 1 -0.000824657 -0.001233626 -0.001063491 16 1 0.001237730 -0.002453548 0.004152686 17 1 0.001473753 -0.002424751 0.003843688 18 1 0.003647890 0.001542385 -0.000795871 19 1 -0.008587828 0.003591649 0.008022134 20 1 0.001893818 0.000115095 -0.004995104 21 1 0.000556191 -0.000571110 0.002263907 22 1 0.001739866 -0.000812808 0.000070959 23 1 -0.001375749 0.000021528 0.000886642 ------------------------------------------------------------------- Cartesian Forces: Max 0.028193687 RMS 0.007044643 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010044192 RMS 0.002390889 Search for a local minimum. Step number 29 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 28 29 DE= -1.47D-02 DEPred=-1.32D-02 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 7.61D-01 DXNew= 4.6470D+00 2.2826D+00 Trust test= 1.11D+00 RLast= 7.61D-01 DXMaxT set to 2.76D+00 ITU= 1 1 1 1 1 1 1 1 -1 1 1 1 1 1 0 1 1 1 1 1 ITU= 1 1 1 1 0 0 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00238 0.00401 0.00671 0.01150 0.01726 Eigenvalues --- 0.01990 0.02359 0.02669 0.02851 0.03262 Eigenvalues --- 0.03510 0.03805 0.04060 0.04439 0.04754 Eigenvalues --- 0.04913 0.05338 0.05615 0.06507 0.06684 Eigenvalues --- 0.06803 0.07660 0.07724 0.07998 0.08256 Eigenvalues --- 0.09068 0.09550 0.09821 0.10132 0.10914 Eigenvalues --- 0.11422 0.11670 0.12614 0.15037 0.15834 Eigenvalues --- 0.16912 0.18746 0.19032 0.19598 0.22204 Eigenvalues --- 0.23561 0.24509 0.26741 0.27335 0.29191 Eigenvalues --- 0.31214 0.34505 0.34888 0.36389 0.37005 Eigenvalues --- 0.37124 0.37159 0.37235 0.37420 0.37596 Eigenvalues --- 0.37726 0.38474 0.39666 0.41243 0.41988 Eigenvalues --- 0.49125 0.59008 3.64596 RFO step: Lambda=-6.74591533D-03 EMin= 2.38069838D-03 Quartic linear search produced a step of 0.27302. Iteration 1 RMS(Cart)= 0.02713065 RMS(Int)= 0.00212423 Iteration 2 RMS(Cart)= 0.00149986 RMS(Int)= 0.00147912 Iteration 3 RMS(Cart)= 0.00000078 RMS(Int)= 0.00147912 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53081 0.00093 -0.00340 0.01629 0.01298 2.54379 R2 2.82483 0.00258 0.00224 0.01595 0.01910 2.84393 R3 2.04243 0.00030 0.00218 -0.00369 -0.00152 2.04091 R4 2.86222 0.00107 -0.01332 0.01427 0.00009 2.86230 R5 2.05252 -0.00314 -0.00037 -0.00292 -0.00330 2.04922 R6 2.96886 -0.00746 0.00646 -0.01310 -0.00602 2.96283 R7 2.92763 0.00105 -0.00168 0.01921 0.01648 2.94411 R8 2.08126 0.00092 -0.00026 0.00565 0.00539 2.08665 R9 3.03422 -0.00988 -0.05540 -0.01688 -0.07252 2.96169 R10 2.90879 0.00145 -0.00236 0.03128 0.02952 2.93831 R11 2.10935 -0.00542 -0.00963 -0.03283 -0.04246 2.06689 R12 2.94617 -0.00233 0.00979 -0.00233 0.00792 2.95409 R13 2.67580 0.01004 -0.00485 0.02689 0.02205 2.69785 R14 2.07572 0.00338 0.00221 0.00894 0.01114 2.08686 R15 2.75668 -0.00577 -0.00114 -0.01617 -0.01736 2.73933 R16 2.08999 -0.00237 -0.00575 -0.00511 -0.01086 2.07912 R17 2.94689 -0.00734 0.00919 -0.03463 -0.02602 2.92087 R18 2.09978 -0.00255 -0.00038 -0.00680 -0.00718 2.09260 R19 2.08686 -0.00099 -0.00378 -0.00240 -0.00618 2.08067 R20 2.08832 -0.00244 -0.00664 -0.00372 -0.01036 2.07796 R21 2.11567 -0.00617 0.00067 -0.01727 -0.01660 2.09908 R22 2.72151 -0.00172 -0.00157 0.00059 -0.00089 2.72063 R23 2.72764 -0.00388 -0.00260 -0.00677 -0.00934 2.71830 R24 2.07656 0.00055 -0.00002 -0.00191 -0.00193 2.07464 R25 2.08085 -0.00160 0.00166 -0.00347 -0.00182 2.07903 A1 2.00555 -0.00197 0.00450 -0.01192 -0.00755 1.99800 A2 2.15859 0.00433 -0.00316 0.02724 0.02179 2.18038 A3 2.10996 -0.00188 -0.00353 -0.00059 -0.00642 2.10354 A4 2.02592 -0.00181 -0.00355 -0.00713 -0.01080 2.01512 A5 2.20273 -0.00054 -0.00378 -0.00772 -0.01148 2.19126 A6 2.05392 0.00237 0.00723 0.01513 0.02241 2.07634 A7 1.82496 -0.00028 -0.00667 0.01230 0.00570 1.83066 A8 1.90602 0.00105 -0.00300 -0.00021 -0.00415 1.90187 A9 1.94992 -0.00021 0.00621 0.01280 0.01933 1.96925 A10 1.84650 0.00284 0.00046 0.01868 0.01942 1.86593 A11 1.96969 -0.00122 -0.00217 -0.01645 -0.01853 1.95116 A12 1.95906 -0.00188 0.00419 -0.02421 -0.02001 1.93905 A13 1.87200 -0.00197 0.01986 -0.02115 -0.00121 1.87080 A14 1.87257 0.00040 -0.01595 0.01168 -0.00580 1.86676 A15 2.07005 -0.00356 -0.02137 -0.06767 -0.09827 1.97179 A16 1.86253 0.00279 0.00781 0.01661 0.02414 1.88667 A17 1.79507 0.00396 0.05163 0.07158 0.12670 1.92177 A18 1.97727 -0.00087 -0.02084 -0.00202 -0.03489 1.94239 A19 1.92047 0.00137 -0.00574 0.01019 0.00378 1.92425 A20 1.92431 0.00072 0.01450 0.01522 0.03013 1.95444 A21 1.88484 0.00135 0.00306 0.02514 0.02829 1.91313 A22 1.86200 -0.00228 -0.00299 -0.01017 -0.01337 1.84862 A23 2.00617 0.00003 -0.00697 -0.01639 -0.02347 1.98270 A24 1.86488 -0.00127 -0.00018 -0.02433 -0.02576 1.83913 A25 1.91341 -0.00107 0.00747 -0.01516 -0.00789 1.90552 A26 1.90732 0.00072 -0.00596 0.01871 0.01277 1.92009 A27 1.97507 -0.00017 -0.00734 -0.00405 -0.01145 1.96362 A28 1.82101 0.00141 -0.00364 0.01182 0.00826 1.82927 A29 2.00711 0.00083 0.00926 -0.00109 0.00814 2.01525 A30 1.82934 -0.00156 -0.00060 -0.00648 -0.00721 1.82213 A31 1.94501 -0.00108 -0.00268 -0.00657 -0.00972 1.93529 A32 1.91227 -0.00055 0.00231 -0.00596 -0.00345 1.90882 A33 1.92087 0.00028 -0.00153 -0.00251 -0.00399 1.91689 A34 1.91438 0.00022 -0.00234 0.01136 0.00911 1.92349 A35 1.92667 0.00095 0.00323 -0.00519 -0.00188 1.92479 A36 1.84186 0.00026 0.00122 0.00979 0.01093 1.85279 A37 1.90850 0.00070 -0.00192 0.00264 0.00188 1.91038 A38 1.96527 -0.00215 0.00143 -0.03014 -0.02918 1.93609 A39 1.90576 0.00026 0.00310 0.00284 0.00565 1.91141 A40 1.94613 -0.00009 -0.00224 0.00424 0.00112 1.94725 A41 1.90640 0.00021 -0.00470 0.00431 -0.00048 1.90592 A42 1.82949 0.00113 0.00458 0.01740 0.02218 1.85167 A43 1.92900 -0.00251 0.00520 -0.00964 -0.00453 1.92447 A44 1.92017 0.00251 0.00438 -0.00301 0.00115 1.92133 A45 1.87870 0.00070 -0.00363 0.00659 0.00292 1.88162 A46 1.89859 0.00010 0.00194 0.00340 0.00526 1.90385 A47 1.88180 -0.00084 -0.00191 -0.00609 -0.00800 1.87380 A48 1.88128 0.00171 0.00273 0.01165 0.01423 1.89551 A49 1.88900 -0.00096 0.00146 -0.00719 -0.00566 1.88334 A50 2.02946 -0.00061 -0.00089 -0.00732 -0.00820 2.02126 D1 -0.09161 0.00189 -0.01610 0.06018 0.04415 -0.04746 D2 3.01133 0.00245 -0.02017 0.06972 0.04923 3.06056 D3 -3.08958 -0.00171 0.00989 -0.05527 -0.04537 -3.13495 D4 0.01336 -0.00114 0.00581 -0.04573 -0.04029 -0.02693 D5 -0.93422 -0.00312 0.00861 -0.05298 -0.04400 -0.97822 D6 1.06137 -0.00067 0.02025 -0.03841 -0.01956 1.04181 D7 -2.95469 -0.00459 -0.06068 -0.08827 -0.14357 -3.09826 D8 2.06813 0.00093 -0.01658 0.06151 0.04375 2.11188 D9 -2.21947 0.00338 -0.00494 0.07608 0.06820 -2.15127 D10 0.04766 -0.00054 -0.08587 0.02621 -0.05581 -0.00816 D11 1.09532 0.00071 -0.00435 -0.02448 -0.02950 1.06583 D12 -0.87430 -0.00285 -0.00017 -0.05171 -0.05272 -0.92703 D13 -3.05201 -0.00106 -0.00767 -0.02944 -0.03744 -3.08945 D14 -2.01105 0.00025 -0.00050 -0.03269 -0.03350 -2.04454 D15 2.30251 -0.00331 0.00368 -0.05993 -0.05672 2.24579 D16 0.12480 -0.00152 -0.00381 -0.03766 -0.04144 0.08336 D17 -0.98108 -0.00196 -0.01012 -0.00436 -0.01413 -0.99520 D18 -2.96698 -0.00345 -0.00670 -0.02044 -0.02663 -2.99361 D19 1.28503 -0.00188 0.00284 -0.02213 -0.01898 1.26605 D20 1.03060 0.00030 -0.01628 0.00861 -0.00788 1.02272 D21 -0.95531 -0.00120 -0.01286 -0.00746 -0.02039 -0.97569 D22 -2.98648 0.00037 -0.00332 -0.00915 -0.01274 -2.99922 D23 -3.10396 -0.00083 -0.01208 -0.01879 -0.03091 -3.13487 D24 1.19332 -0.00233 -0.00865 -0.03486 -0.04342 1.14990 D25 -0.83785 -0.00076 0.00089 -0.03655 -0.03577 -0.87362 D26 0.83796 0.00233 0.00939 0.01264 0.02211 0.86007 D27 2.95989 0.00151 0.00626 0.01858 0.02488 2.98476 D28 -1.30549 0.00167 0.00820 0.02554 0.03381 -1.27168 D29 -1.11751 0.00078 0.01824 -0.01055 0.00781 -1.10970 D30 1.00441 -0.00003 0.01511 -0.00461 0.01058 1.01499 D31 3.02222 0.00012 0.01704 0.00235 0.01952 3.04174 D32 3.01033 0.00151 0.01809 0.01197 0.02995 3.04028 D33 -1.15093 0.00070 0.01496 0.01791 0.03272 -1.11821 D34 0.86687 0.00085 0.01690 0.02487 0.04166 0.90853 D35 0.92101 0.00413 -0.02221 0.03362 0.01102 0.93202 D36 2.97014 0.00259 -0.02046 0.03650 0.01539 2.98552 D37 -1.28140 0.00224 -0.01160 0.03008 0.01835 -1.26304 D38 -1.08130 0.00326 -0.01642 0.02225 0.00656 -1.07474 D39 0.96783 0.00173 -0.01468 0.02512 0.01093 0.97876 D40 2.99948 0.00138 -0.00582 0.01870 0.01390 3.01338 D41 3.11679 0.00117 -0.01684 -0.01655 -0.03357 3.08322 D42 -1.11726 -0.00037 -0.01510 -0.01367 -0.02919 -1.14646 D43 0.91439 -0.00072 -0.00624 -0.02009 -0.02623 0.88816 D44 -0.99242 -0.00197 -0.00574 -0.01256 -0.01726 -1.00968 D45 3.11708 -0.00085 -0.00241 0.00145 0.00022 3.11730 D46 1.09256 -0.00114 -0.01073 -0.00403 -0.01330 1.07927 D47 1.00951 -0.00270 0.01374 -0.02336 -0.00977 0.99974 D48 -1.16418 -0.00158 0.01706 -0.00935 0.00771 -1.15647 D49 3.09449 -0.00187 0.00874 -0.01483 -0.00581 3.08868 D50 2.97234 0.00326 0.07071 0.07126 0.13985 3.11219 D51 0.79866 0.00438 0.07404 0.08527 0.15733 0.95599 D52 -1.22586 0.00409 0.06571 0.07979 0.14382 -1.08205 D53 0.03433 -0.00138 0.01725 -0.01000 0.00758 0.04191 D54 2.07527 -0.00030 0.01199 0.01088 0.02306 2.09832 D55 -2.21430 -0.00089 0.01357 0.00993 0.02360 -2.19070 D56 -2.05313 -0.00165 0.00475 -0.02788 -0.02272 -2.07585 D57 -0.01220 -0.00057 -0.00051 -0.00700 -0.00724 -0.01944 D58 1.98142 -0.00116 0.00107 -0.00795 -0.00670 1.97472 D59 2.16639 0.00149 0.01142 0.01924 0.03067 2.19706 D60 -2.07586 0.00258 0.00616 0.04012 0.04615 -2.02971 D61 -0.08224 0.00198 0.00774 0.03917 0.04669 -0.03555 D62 -1.97968 0.00018 0.00361 0.00536 0.00935 -1.97034 D63 0.10530 0.00087 0.00300 0.01998 0.02255 0.12785 D64 2.25943 -0.00108 -0.00716 -0.01875 -0.02537 2.23405 D65 1.96054 -0.00032 0.00182 -0.01149 -0.00972 1.95082 D66 -0.08460 -0.00016 -0.00209 -0.00887 -0.01104 -0.09564 D67 -2.20081 -0.00104 -0.01062 -0.01015 -0.02075 -2.22156 D68 0.06796 0.00042 0.00056 0.01053 0.01132 0.07929 D69 2.25278 -0.00190 -0.00062 -0.02332 -0.02388 2.22890 D70 -2.01663 -0.00044 0.00080 0.00290 0.00360 -2.01303 D71 -2.05274 0.00168 0.00104 0.01467 0.01595 -2.03679 D72 0.13208 -0.00063 -0.00015 -0.01918 -0.01926 0.11282 D73 2.14586 0.00082 0.00128 0.00704 0.00822 2.15408 D74 2.20809 0.00069 -0.00095 -0.00087 -0.00167 2.20642 D75 -1.89027 -0.00162 -0.00214 -0.03472 -0.03688 -1.92715 D76 0.12350 -0.00017 -0.00071 -0.00851 -0.00940 0.11410 D77 -0.15976 -0.00092 -0.00420 -0.02656 -0.03055 -0.19032 D78 1.87419 0.00152 -0.00190 -0.00749 -0.00927 1.86491 D79 -2.19404 0.00027 -0.00300 -0.01842 -0.02134 -2.21538 D80 0.15051 0.00101 0.00368 0.02222 0.02589 0.17640 D81 -1.89473 -0.00037 0.00186 0.00870 0.01054 -1.88420 D82 2.18008 -0.00011 0.00028 0.01481 0.01513 2.19521 Item Value Threshold Converged? Maximum Force 0.010044 0.000450 NO RMS Force 0.002391 0.000300 NO Maximum Displacement 0.162524 0.001800 NO RMS Displacement 0.027248 0.001200 NO Predicted change in Energy=-4.950159D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.442496 -0.248149 0.301654 2 6 0 -3.563696 1.089173 0.207294 3 6 0 -2.266578 1.867502 0.284112 4 6 0 -2.023852 -0.740048 0.403314 5 6 0 -1.250808 -0.184943 -0.841903 6 6 0 -1.422724 1.365816 -0.938352 7 6 0 -1.496949 1.443431 1.570603 8 6 0 -1.410862 -0.096020 1.678907 9 8 0 0.154425 -0.417896 -0.745944 10 8 0 -0.074852 1.893575 -0.860778 11 6 0 0.857954 0.829811 -0.601057 12 1 0 -0.375281 -0.433326 1.830365 13 1 0 -1.977903 -0.431609 2.573158 14 1 0 -0.480748 1.883017 1.552283 15 1 0 -1.995550 1.861255 2.458927 16 1 0 -4.264049 -0.947947 0.259865 17 1 0 -4.491768 1.628924 0.054715 18 1 0 -2.420454 2.960551 0.255094 19 1 0 -1.951496 -1.830937 0.435225 20 1 0 -1.575461 -0.723089 -1.749935 21 1 0 -1.808339 1.740225 -1.898360 22 1 0 1.215624 0.922228 0.432774 23 1 0 1.633370 0.861936 -1.380855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346114 0.000000 3 C 2.420552 1.514666 0.000000 4 C 1.504942 2.399082 2.621534 0.000000 5 C 2.472896 2.841415 2.551908 1.567260 0.000000 6 C 2.867399 2.443931 1.567864 2.568284 1.563237 7 C 2.873470 2.501111 1.557956 2.531357 2.921023 8 C 2.459168 2.864441 2.555998 1.554884 2.527451 9 O 3.750216 4.123633 3.485013 2.483841 1.427640 10 O 4.156833 3.736292 2.472877 3.511766 2.388193 11 C 4.524462 4.502409 3.409256 3.431912 2.352575 12 H 3.432063 3.888232 3.355848 2.201894 2.822988 13 H 2.708952 3.228751 3.257143 2.192138 3.500308 14 H 3.857188 3.455974 2.190363 3.252963 3.256007 15 H 3.346202 2.850447 2.191647 3.315587 3.954371 16 H 1.080006 2.154788 3.452134 2.254392 3.297831 17 H 2.164567 1.084403 2.249670 3.438627 3.820715 18 H 3.367861 2.193477 1.104207 3.724740 3.530667 19 H 2.178564 3.343379 3.714911 1.093752 2.198025 20 H 2.814321 3.326877 3.365435 2.199505 1.104319 21 H 3.385876 2.817609 2.233688 3.390560 2.265659 22 H 4.804692 4.787548 3.611285 3.641186 2.988967 23 H 5.461460 5.439058 4.358081 4.373200 3.115270 6 7 8 9 10 6 C 0.000000 7 C 2.511253 0.000000 8 C 2.997858 1.545656 0.000000 9 O 2.388733 3.399701 2.904071 0.000000 10 O 1.449589 2.852473 3.491906 2.325651 0.000000 11 C 2.366972 3.261626 3.347077 1.439694 1.438462 12 H 3.464079 2.201779 1.099610 2.630246 3.570291 13 H 3.983675 2.179957 1.110784 3.945054 4.562894 14 H 2.712578 1.107356 2.190373 3.313532 2.446983 15 H 3.480674 1.101044 2.186599 4.481977 3.835436 16 H 3.855172 3.885044 3.298505 4.562403 5.184541 17 H 3.236424 3.361736 3.886569 5.139809 4.518553 18 H 2.227770 2.210221 3.519822 4.364170 2.808106 19 H 3.519310 3.495309 2.202037 2.797632 4.367311 20 H 2.246223 3.965595 3.489594 2.023277 3.144735 21 H 1.100225 3.495533 4.040621 3.136557 2.026097 22 H 3.006266 2.987367 3.080277 2.076404 2.069328 23 H 3.128804 4.341444 4.421218 2.056298 2.062227 11 12 13 14 15 11 C 0.000000 12 H 3.004696 0.000000 13 H 4.439471 1.766392 0.000000 14 H 2.745585 2.335358 2.939585 0.000000 15 H 4.309276 2.878448 2.295776 1.765532 0.000000 16 H 5.489674 4.225378 3.293082 4.898783 4.227715 17 H 5.448683 4.934701 4.111918 4.289004 3.473517 18 H 4.002625 4.264107 4.132314 2.570260 2.499175 19 H 4.005804 2.526694 2.555303 4.147815 4.210652 20 H 3.106916 3.787207 4.351557 4.346818 4.956795 21 H 3.101768 4.547677 4.973940 3.699976 4.362985 22 H 1.097850 2.514313 4.075873 2.248131 3.911356 23 H 1.100176 4.003038 5.508972 3.757046 5.376953 16 17 18 19 20 16 H 0.000000 17 H 2.595034 0.000000 18 H 4.321483 2.470571 0.000000 19 H 2.481597 4.309107 4.817751 0.000000 20 H 3.364277 4.158554 4.278242 2.478639 0.000000 21 H 4.232577 3.320795 2.549753 4.268408 2.478744 22 H 5.792605 5.763391 4.172217 4.196496 3.906590 23 H 6.383352 6.337701 4.849124 4.837455 3.597933 21 22 23 21 H 0.000000 22 H 3.904825 0.000000 23 H 3.589508 1.862094 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.056516 0.615376 0.655210 2 6 0 -2.009945 -0.729619 0.626196 3 6 0 -0.781142 -1.324535 -0.029801 4 6 0 -0.840793 1.293858 0.083782 5 6 0 0.403648 0.750431 0.866314 6 6 0 0.423845 -0.812314 0.832656 7 6 0 -0.616385 -0.706921 -1.450588 8 6 0 -0.718828 0.834392 -1.396650 9 8 0 1.632698 1.170750 0.273924 10 8 0 1.676224 -1.152868 0.186996 11 6 0 2.333454 0.039855 -0.276289 12 1 0 0.140441 1.314054 -1.887285 13 1 0 -1.617712 1.160772 -1.961738 14 1 0 0.361563 -1.010762 -1.871936 15 1 0 -1.382196 -1.116891 -2.127165 16 1 0 -2.856161 1.197164 1.089378 17 1 0 -2.751987 -1.395519 1.052671 18 1 0 -0.812077 -2.427304 -0.076883 19 1 0 -0.885485 2.384116 0.158839 20 1 0 0.411978 1.170807 1.887458 21 1 0 0.479029 -1.305952 1.814375 22 1 0 2.266018 0.074016 -1.371534 23 1 0 3.351181 0.049307 0.141478 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9965212 1.1837040 1.0762774 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 388.9157786400 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\WLT_exercise 2_exo product_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999967 0.006175 -0.005169 -0.000575 Ang= 0.93 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.111563211696 A.U. after 12 cycles NFock= 11 Conv=0.85D-08 -V/T= 0.9970 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005045588 0.008790021 -0.008123698 2 6 -0.002721022 -0.001600545 0.000401301 3 6 0.006289780 -0.008303701 -0.002537471 4 6 0.010934330 0.006697817 0.004105809 5 6 -0.014519083 0.002858625 0.000510789 6 6 0.002954179 0.000076098 0.009615853 7 6 -0.001586519 0.001233557 -0.000298176 8 6 -0.006555559 0.001300255 0.002124595 9 8 0.006218966 -0.001584360 -0.000085636 10 8 -0.001626721 -0.000826704 -0.002747739 11 6 -0.002106740 0.000475402 0.000597195 12 1 0.001278564 -0.000202559 -0.002167907 13 1 0.001482283 -0.000765479 -0.002542091 14 1 -0.001322775 0.000703148 -0.000773783 15 1 -0.001143812 0.000514548 0.000203355 16 1 0.001457018 -0.000815536 0.001610770 17 1 0.002186769 -0.001046614 0.002949822 18 1 0.001525279 0.000109922 -0.000633326 19 1 0.001464117 -0.006452206 0.000690673 20 1 0.001248225 -0.000353240 -0.002646716 21 1 -0.000941631 -0.000593226 -0.001166526 22 1 0.000779203 -0.000389270 0.000638401 23 1 -0.000249263 0.000174047 0.000274505 ------------------------------------------------------------------- Cartesian Forces: Max 0.014519083 RMS 0.003817505 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006552327 RMS 0.001450873 Search for a local minimum. Step number 30 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 29 30 DE= -4.99D-03 DEPred=-4.95D-03 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 4.42D-01 DXNew= 4.6470D+00 1.3257D+00 Trust test= 1.01D+00 RLast= 4.42D-01 DXMaxT set to 2.76D+00 ITU= 1 1 1 1 1 1 1 1 1 -1 1 1 1 1 1 0 1 1 1 1 ITU= 1 1 1 1 1 0 0 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00242 0.00397 0.00697 0.01140 0.01854 Eigenvalues --- 0.02207 0.02292 0.02786 0.02906 0.03272 Eigenvalues --- 0.03697 0.03940 0.04074 0.04436 0.04544 Eigenvalues --- 0.04905 0.05245 0.05536 0.06477 0.06531 Eigenvalues --- 0.06751 0.07604 0.07693 0.07934 0.08136 Eigenvalues --- 0.08852 0.09332 0.09760 0.10001 0.10407 Eigenvalues --- 0.11444 0.11664 0.12633 0.15105 0.15844 Eigenvalues --- 0.16974 0.18751 0.19052 0.19508 0.22538 Eigenvalues --- 0.23503 0.24470 0.25924 0.26997 0.29582 Eigenvalues --- 0.31030 0.33426 0.34969 0.36433 0.36701 Eigenvalues --- 0.37108 0.37144 0.37205 0.37254 0.37581 Eigenvalues --- 0.37803 0.38488 0.39666 0.41227 0.41880 Eigenvalues --- 0.49285 0.58993 3.65693 RFO step: Lambda=-3.06075562D-03 EMin= 2.41645588D-03 Quartic linear search produced a step of 0.19733. Iteration 1 RMS(Cart)= 0.02810052 RMS(Int)= 0.00064347 Iteration 2 RMS(Cart)= 0.00071802 RMS(Int)= 0.00035659 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00035659 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54379 -0.00579 0.00256 -0.01138 -0.00895 2.53484 R2 2.84393 0.00377 0.00377 0.02710 0.03089 2.87482 R3 2.04091 -0.00064 -0.00030 -0.00287 -0.00316 2.03775 R4 2.86230 -0.00047 0.00002 -0.00495 -0.00506 2.85725 R5 2.04922 -0.00281 -0.00065 -0.00398 -0.00463 2.04459 R6 2.96283 -0.00546 -0.00119 -0.03480 -0.03599 2.92684 R7 2.94411 -0.00392 0.00325 -0.02255 -0.01954 2.92457 R8 2.08665 -0.00009 0.00106 0.00602 0.00709 2.09374 R9 2.96169 -0.00405 -0.01431 -0.02536 -0.03967 2.92202 R10 2.93831 -0.00350 0.00583 -0.01862 -0.01250 2.92580 R11 2.06689 0.00655 -0.00838 0.02296 0.01458 2.08147 R12 2.95409 -0.00302 0.00156 -0.00222 -0.00056 2.95353 R13 2.69785 0.00527 0.00435 0.01998 0.02432 2.72217 R14 2.08686 0.00198 0.00220 0.00756 0.00975 2.09662 R15 2.73933 -0.00193 -0.00342 -0.00812 -0.01150 2.72782 R16 2.07912 0.00115 -0.00214 0.00278 0.00063 2.07976 R17 2.92087 -0.00085 -0.00513 0.00670 0.00169 2.92256 R18 2.09260 -0.00092 -0.00142 -0.00028 -0.00170 2.09090 R19 2.08067 0.00088 -0.00122 0.00269 0.00147 2.08214 R20 2.07796 0.00097 -0.00204 -0.00264 -0.00468 2.07328 R21 2.09908 -0.00257 -0.00327 -0.00785 -0.01112 2.08796 R22 2.72063 -0.00099 -0.00018 -0.00548 -0.00572 2.71490 R23 2.71830 -0.00062 -0.00184 -0.00477 -0.00666 2.71164 R24 2.07464 0.00082 -0.00038 0.00122 0.00084 2.07548 R25 2.07903 -0.00037 -0.00036 0.00185 0.00149 2.08053 A1 1.99800 -0.00004 -0.00149 0.01967 0.01725 2.01525 A2 2.18038 0.00176 0.00430 0.00158 0.00518 2.18555 A3 2.10354 -0.00165 -0.00127 -0.01922 -0.02118 2.08236 A4 2.01512 -0.00052 -0.00213 -0.01340 -0.01588 1.99924 A5 2.19126 0.00043 -0.00226 0.00156 -0.00060 2.19065 A6 2.07634 0.00009 0.00442 0.01233 0.01687 2.09320 A7 1.83066 0.00013 0.00113 -0.01281 -0.01136 1.81930 A8 1.90187 0.00034 -0.00082 -0.01337 -0.01430 1.88757 A9 1.96925 -0.00031 0.00381 0.01424 0.01787 1.98713 A10 1.86593 0.00171 0.00383 0.03070 0.03425 1.90018 A11 1.95116 -0.00056 -0.00366 -0.01510 -0.01863 1.93253 A12 1.93905 -0.00110 -0.00395 -0.00321 -0.00677 1.93228 A13 1.87080 -0.00194 -0.00024 -0.04634 -0.04620 1.82460 A14 1.86676 -0.00057 -0.00115 -0.01132 -0.01207 1.85470 A15 1.97179 0.00106 -0.01939 0.06877 0.04886 2.02065 A16 1.88667 0.00216 0.00476 0.03299 0.03731 1.92398 A17 1.92177 -0.00027 0.02500 -0.01215 0.01385 1.93562 A18 1.94239 -0.00042 -0.00688 -0.03298 -0.04121 1.90117 A19 1.92425 -0.00032 0.00074 -0.00149 -0.00105 1.92320 A20 1.95444 -0.00084 0.00595 -0.00241 0.00357 1.95801 A21 1.91313 0.00155 0.00558 0.03416 0.03999 1.95313 A22 1.84862 -0.00019 -0.00264 -0.01290 -0.01558 1.83304 A23 1.98270 0.00032 -0.00463 0.00252 -0.00286 1.97984 A24 1.83913 -0.00063 -0.00508 -0.02265 -0.02810 1.81103 A25 1.90552 0.00045 -0.00156 0.01425 0.01231 1.91784 A26 1.92009 0.00006 0.00252 0.00344 0.00628 1.92637 A27 1.96362 -0.00008 -0.00226 -0.01515 -0.01750 1.94612 A28 1.82927 0.00059 0.00163 0.00711 0.00832 1.83759 A29 2.01525 -0.00075 0.00161 -0.00763 -0.00573 2.00952 A30 1.82213 -0.00022 -0.00142 -0.00068 -0.00207 1.82006 A31 1.93529 -0.00073 -0.00192 0.00212 -0.00028 1.93501 A32 1.90882 -0.00071 -0.00068 -0.00513 -0.00589 1.90293 A33 1.91689 -0.00015 -0.00079 0.00112 0.00071 1.91759 A34 1.92349 0.00039 0.00180 -0.00074 0.00118 1.92467 A35 1.92479 0.00117 -0.00037 -0.00100 -0.00125 1.92354 A36 1.85279 0.00005 0.00216 0.00362 0.00570 1.85849 A37 1.91038 -0.00019 0.00037 0.00569 0.00577 1.91615 A38 1.93609 -0.00097 -0.00576 -0.01732 -0.02302 1.91307 A39 1.91141 -0.00048 0.00111 0.00492 0.00558 1.91699 A40 1.94725 -0.00002 0.00022 -0.02096 -0.02135 1.92590 A41 1.90592 0.00132 -0.00009 0.02077 0.02101 1.92693 A42 1.85167 0.00037 0.00438 0.00794 0.01253 1.86420 A43 1.92447 -0.00156 -0.00089 -0.00164 -0.00353 1.92094 A44 1.92133 0.00092 0.00023 -0.00295 -0.00362 1.91770 A45 1.88162 0.00013 0.00058 -0.00368 -0.00391 1.87771 A46 1.90385 0.00013 0.00104 0.00322 0.00438 1.90823 A47 1.87380 -0.00033 -0.00158 -0.00104 -0.00241 1.87140 A48 1.89551 0.00069 0.00281 0.00471 0.00762 1.90314 A49 1.88334 -0.00035 -0.00112 -0.00144 -0.00231 1.88103 A50 2.02126 -0.00026 -0.00162 -0.00212 -0.00374 2.01751 D1 -0.04746 0.00113 0.00871 0.03262 0.04127 -0.00619 D2 3.06056 0.00129 0.00971 0.05046 0.06029 3.12085 D3 -3.13495 -0.00031 -0.00895 -0.01022 -0.02006 3.12818 D4 -0.02693 -0.00015 -0.00795 0.00762 -0.00104 -0.02798 D5 -0.97822 -0.00155 -0.00868 -0.03752 -0.04667 -1.02489 D6 1.04181 -0.00028 -0.00386 -0.02757 -0.03147 1.01034 D7 -3.09826 -0.00054 -0.02833 -0.03328 -0.06143 3.12350 D8 2.11188 -0.00007 0.00863 0.00390 0.01160 2.12348 D9 -2.15127 0.00120 0.01346 0.01384 0.02680 -2.12448 D10 -0.00816 0.00094 -0.01101 0.00813 -0.00317 -0.01132 D11 1.06583 0.00001 -0.00582 -0.01420 -0.01999 1.04583 D12 -0.92703 -0.00216 -0.01040 -0.03711 -0.04727 -0.97430 D13 -3.08945 -0.00077 -0.00739 -0.03303 -0.04028 -3.12973 D14 -2.04454 -0.00015 -0.00661 -0.03061 -0.03754 -2.08209 D15 2.24579 -0.00232 -0.01119 -0.05352 -0.06482 2.18097 D16 0.08336 -0.00093 -0.00818 -0.04944 -0.05783 0.02554 D17 -0.99520 -0.00051 -0.00279 -0.00541 -0.00817 -1.00337 D18 -2.99361 -0.00150 -0.00526 -0.02376 -0.02879 -3.02240 D19 1.26605 -0.00121 -0.00375 -0.01592 -0.01962 1.24643 D20 1.02272 0.00068 -0.00155 -0.01299 -0.01481 1.00791 D21 -0.97569 -0.00031 -0.00402 -0.03135 -0.03543 -1.01113 D22 -2.99922 -0.00001 -0.00251 -0.02351 -0.02627 -3.02548 D23 -3.13487 0.00011 -0.00610 -0.00588 -0.01223 3.13608 D24 1.14990 -0.00088 -0.00857 -0.02424 -0.03285 1.11705 D25 -0.87362 -0.00059 -0.00706 -0.01639 -0.02368 -0.89731 D26 0.86007 0.00183 0.00436 0.03487 0.03928 0.89935 D27 2.98476 0.00137 0.00491 0.03190 0.03668 3.02144 D28 -1.27168 0.00094 0.00667 0.03396 0.04056 -1.23112 D29 -1.10970 0.00066 0.00154 0.04068 0.04241 -1.06729 D30 1.01499 0.00020 0.00209 0.03771 0.03980 1.05480 D31 3.04174 -0.00023 0.00385 0.03977 0.04369 3.08543 D32 3.04028 0.00091 0.00591 0.04130 0.04729 3.08757 D33 -1.11821 0.00045 0.00646 0.03833 0.04468 -1.07353 D34 0.90853 0.00002 0.00822 0.04039 0.04857 0.95710 D35 0.93202 0.00138 0.00217 0.01986 0.02171 0.95373 D36 2.98552 0.00041 0.00304 0.00128 0.00384 2.98937 D37 -1.26304 0.00010 0.00362 -0.00661 -0.00334 -1.26638 D38 -1.07474 0.00196 0.00129 0.04011 0.04175 -1.03299 D39 0.97876 0.00099 0.00216 0.02154 0.02389 1.00265 D40 3.01338 0.00068 0.00274 0.01364 0.01671 3.03009 D41 3.08322 0.00127 -0.00662 0.06715 0.05996 -3.14000 D42 -1.14646 0.00030 -0.00576 0.04858 0.04210 -1.10436 D43 0.88816 -0.00001 -0.00518 0.04068 0.03492 0.92308 D44 -1.00968 0.00022 -0.00341 0.02701 0.02336 -0.98631 D45 3.11730 0.00103 0.00004 0.06135 0.06141 -3.10448 D46 1.07927 0.00144 -0.00262 0.05888 0.05638 1.13564 D47 0.99974 -0.00126 -0.00193 -0.01630 -0.01861 0.98112 D48 -1.15647 -0.00046 0.00152 0.01804 0.01943 -1.13704 D49 3.08868 -0.00005 -0.00115 0.01557 0.01440 3.10308 D50 3.11219 -0.00044 0.02760 -0.03017 -0.00353 3.10866 D51 0.95599 0.00036 0.03105 0.00418 0.03451 0.99050 D52 -1.08205 0.00077 0.02838 0.00170 0.02948 -1.05257 D53 0.04191 -0.00142 0.00150 -0.01926 -0.01810 0.02381 D54 2.09832 -0.00083 0.00455 -0.00460 -0.00006 2.09826 D55 -2.19070 -0.00110 0.00466 -0.00472 -0.00017 -2.19086 D56 -2.07585 -0.00012 -0.00448 -0.00771 -0.01248 -2.08833 D57 -0.01944 0.00048 -0.00143 0.00695 0.00556 -0.01389 D58 1.97472 0.00021 -0.00132 0.00683 0.00545 1.98017 D59 2.19706 0.00060 0.00605 0.02631 0.03193 2.22899 D60 -2.02971 0.00119 0.00911 0.04097 0.04997 -1.97975 D61 -0.03555 0.00092 0.00921 0.04085 0.04986 0.01431 D62 -1.97034 0.00090 0.00184 0.04655 0.04852 -1.92182 D63 0.12785 -0.00009 0.00445 0.03521 0.03944 0.16729 D64 2.23405 -0.00013 -0.00501 0.02060 0.01583 2.24988 D65 1.95082 0.00010 -0.00192 -0.02429 -0.02632 1.92450 D66 -0.09564 -0.00078 -0.00218 -0.04650 -0.04859 -0.14423 D67 -2.22156 -0.00010 -0.00409 -0.04084 -0.04499 -2.26655 D68 0.07929 -0.00001 0.00223 -0.01689 -0.01503 0.06425 D69 2.22890 -0.00138 -0.00471 -0.04919 -0.05420 2.17470 D70 -2.01303 -0.00012 0.00071 -0.03896 -0.03871 -2.05174 D71 -2.03679 0.00111 0.00315 -0.01134 -0.00823 -2.04502 D72 0.11282 -0.00027 -0.00380 -0.04364 -0.04740 0.06542 D73 2.15408 0.00100 0.00162 -0.03341 -0.03191 2.12217 D74 2.20642 0.00011 -0.00033 -0.01472 -0.01517 2.19125 D75 -1.92715 -0.00127 -0.00728 -0.04702 -0.05434 -1.98150 D76 0.11410 0.00000 -0.00185 -0.03679 -0.03885 0.07525 D77 -0.19032 -0.00028 -0.00603 -0.06528 -0.07114 -0.26146 D78 1.86491 0.00069 -0.00183 -0.05998 -0.06187 1.80305 D79 -2.21538 0.00023 -0.00421 -0.06122 -0.06528 -2.28065 D80 0.17640 0.00092 0.00511 0.06971 0.07472 0.25112 D81 -1.88420 0.00032 0.00208 0.06536 0.06753 -1.81667 D82 2.19521 0.00042 0.00299 0.06588 0.06875 2.26395 Item Value Threshold Converged? Maximum Force 0.006552 0.000450 NO RMS Force 0.001451 0.000300 NO Maximum Displacement 0.113952 0.001800 NO RMS Displacement 0.028047 0.001200 NO Predicted change in Energy=-1.881092D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.423038 -0.225560 0.271722 2 6 0 -3.548282 1.108294 0.205033 3 6 0 -2.242438 1.866491 0.282611 4 6 0 -1.998609 -0.742968 0.404443 5 6 0 -1.269974 -0.199411 -0.846388 6 6 0 -1.430945 1.352833 -0.932492 7 6 0 -1.516996 1.445357 1.583188 8 6 0 -1.419345 -0.094706 1.685592 9 8 0 0.151622 -0.424813 -0.788659 10 8 0 -0.086603 1.877408 -0.896976 11 6 0 0.841320 0.822199 -0.606215 12 1 0 -0.374274 -0.402960 1.814049 13 1 0 -1.970761 -0.457601 2.571621 14 1 0 -0.506185 1.895233 1.594343 15 1 0 -2.049835 1.851973 2.457693 16 1 0 -4.239841 -0.929051 0.244722 17 1 0 -4.479534 1.647240 0.091354 18 1 0 -2.360159 2.967291 0.238444 19 1 0 -1.891195 -1.836747 0.477515 20 1 0 -1.583679 -0.727513 -1.770318 21 1 0 -1.843846 1.728117 -1.881126 22 1 0 1.165988 0.908557 0.439436 23 1 0 1.644117 0.863817 -1.358487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341380 0.000000 3 C 2.402210 1.511990 0.000000 4 C 1.521290 2.422483 2.623657 0.000000 5 C 2.426219 2.829535 2.547210 1.546267 0.000000 6 C 2.812452 2.415963 1.548819 2.549906 1.562942 7 C 2.853928 2.477710 1.547617 2.531829 2.944337 8 C 2.455796 2.858608 2.547966 1.548267 2.538542 9 O 3.733939 4.126394 3.482702 2.479558 1.440511 10 O 4.113408 3.713380 2.457472 3.495116 2.390837 11 C 4.478093 4.473096 3.374926 3.396524 2.357739 12 H 3.421287 3.866155 3.314475 2.177397 2.814540 13 H 2.729924 3.246743 3.273344 2.186063 3.498650 14 H 3.841239 3.435667 2.176244 3.256270 3.305764 15 H 3.313653 2.805865 2.183640 3.309407 3.966523 16 H 1.078331 2.151884 3.436003 2.254609 3.247000 17 H 2.157800 1.081950 2.255937 3.459207 3.819785 18 H 3.365280 2.206495 1.107957 3.731527 3.520421 19 H 2.232670 3.390199 3.724961 1.101467 2.195337 20 H 2.793764 3.336444 3.373031 2.214044 1.109481 21 H 3.308391 2.764298 2.204491 3.369575 2.261719 22 H 4.730064 4.724318 3.543952 3.569794 2.968981 23 H 5.433266 5.428202 4.336343 4.354209 3.143982 6 7 8 9 10 6 C 0.000000 7 C 2.518851 0.000000 8 C 2.991632 1.546550 0.000000 9 O 2.384372 3.450722 2.949377 0.000000 10 O 1.443502 2.895498 3.512135 2.317047 0.000000 11 C 2.356103 3.277723 3.347193 1.436666 1.434939 12 H 3.426784 2.185266 1.097130 2.655397 3.554221 13 H 3.980939 2.191838 1.104899 3.974553 4.586228 14 H 2.744863 1.106459 2.191357 3.390283 2.526468 15 H 3.482171 1.101822 2.187056 4.535302 3.886995 16 H 3.805618 3.852687 3.275277 4.539502 5.140922 17 H 3.229370 3.323095 3.865324 5.149314 4.508616 18 H 2.200228 2.198987 3.514995 4.344002 2.765155 19 H 3.517580 3.483496 2.171819 2.787446 4.352095 20 H 2.247914 3.996475 3.517209 2.016569 3.128830 21 H 1.100560 3.491168 4.027947 3.132169 2.019590 22 H 2.970459 2.965590 3.040293 2.077265 2.072114 23 H 3.142708 4.357095 4.423797 2.052514 2.058094 11 12 13 14 15 11 C 0.000000 12 H 2.972601 0.000000 13 H 4.432193 1.767958 0.000000 14 H 2.794571 2.312436 2.938687 0.000000 15 H 4.336674 2.882101 2.313733 1.769208 0.000000 16 H 5.441431 4.205017 3.284121 4.872191 4.174621 17 H 5.429438 4.901445 4.108044 4.255347 3.397781 18 H 3.945167 4.217210 4.162359 2.534756 2.503058 19 H 3.963723 2.478532 2.508716 4.134396 4.189621 20 H 3.104411 3.796799 4.367507 4.400083 4.974647 21 H 3.107444 4.511701 4.961897 3.727754 4.345471 22 H 1.098295 2.445821 4.031351 2.259093 3.912149 23 H 1.100967 3.967822 5.500840 3.795633 5.402311 16 17 18 19 20 16 H 0.000000 17 H 2.591959 0.000000 18 H 4.326052 2.501184 0.000000 19 H 2.528684 4.357383 4.832790 0.000000 20 H 3.340090 4.182254 4.276636 2.525414 0.000000 21 H 4.161798 3.293033 2.508925 4.274773 2.471858 22 H 5.712942 5.704274 4.088092 4.109076 3.888497 23 H 6.356542 6.341522 4.796772 4.812731 3.622237 21 22 23 21 H 0.000000 22 H 3.887903 0.000000 23 H 3.631260 1.860951 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.008513 0.622747 0.693876 2 6 0 -1.993873 -0.717914 0.652502 3 6 0 -0.777525 -1.312351 -0.020740 4 6 0 -0.803756 1.309655 0.068542 5 6 0 0.408002 0.763553 0.858706 6 6 0 0.414608 -0.798997 0.824319 7 6 0 -0.675104 -0.715815 -1.445090 8 6 0 -0.745078 0.828548 -1.401909 9 8 0 1.662813 1.155369 0.269639 10 8 0 1.665239 -1.160652 0.200760 11 6 0 2.312565 0.013216 -0.311151 12 1 0 0.131687 1.264115 -1.897146 13 1 0 -1.633894 1.189376 -1.950189 14 1 0 0.275769 -1.043811 -1.906077 15 1 0 -1.483616 -1.115947 -2.077715 16 1 0 -2.795541 1.223228 1.121436 17 1 0 -2.755305 -1.367761 1.063035 18 1 0 -0.782928 -2.419630 -0.059114 19 1 0 -0.818910 2.410911 0.083849 20 1 0 0.455868 1.182560 1.884908 21 1 0 0.451012 -1.288143 1.809531 22 1 0 2.191710 0.041999 -1.402398 23 1 0 3.351784 0.009516 0.052357 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9905284 1.1901264 1.0843441 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.3750586701 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\WLT_exercise 2_exo product_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999955 0.003938 -0.006906 0.005116 Ang= 1.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.112631670741 A.U. after 12 cycles NFock= 11 Conv=0.82D-08 -V/T= 0.9970 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002016099 -0.005673763 -0.000125596 2 6 -0.004071031 0.000052694 0.000554376 3 6 -0.000727060 -0.000319707 0.000593909 4 6 -0.003056175 0.005470927 0.003356093 5 6 0.001288933 0.003908288 -0.005631341 6 6 0.004732100 -0.001033219 0.001824772 7 6 0.001139947 0.000033526 0.003195611 8 6 -0.000714494 0.004919226 -0.000308514 9 8 0.001452222 -0.002163949 0.000146192 10 8 0.000735733 0.001377472 -0.002678491 11 6 0.001027120 -0.000773110 0.000789661 12 1 0.003484153 -0.001554569 0.000444830 13 1 0.000191051 -0.000144629 -0.000746996 14 1 -0.000427300 0.000474339 0.000117727 15 1 -0.000703079 0.000602145 0.000338723 16 1 0.000376369 -0.001152721 0.000127059 17 1 0.001771270 -0.000012066 0.001391204 18 1 -0.000403391 -0.000492641 0.000178238 19 1 -0.003482611 -0.002947277 -0.002184495 20 1 -0.000261444 0.000007813 0.000799928 21 1 -0.000549622 -0.000673683 -0.003190554 22 1 0.000552336 -0.000170212 0.000617278 23 1 -0.000338929 0.000265116 0.000390386 ------------------------------------------------------------------- Cartesian Forces: Max 0.005673763 RMS 0.002075299 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005533520 RMS 0.001208042 Search for a local minimum. Step number 31 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 30 31 DE= -1.07D-03 DEPred=-1.88D-03 R= 5.68D-01 TightC=F SS= 1.41D+00 RLast= 3.84D-01 DXNew= 4.6470D+00 1.1521D+00 Trust test= 5.68D-01 RLast= 3.84D-01 DXMaxT set to 2.76D+00 ITU= 1 1 1 1 1 1 1 1 1 1 -1 1 1 1 1 1 0 1 1 1 ITU= 1 1 1 1 1 1 0 0 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00276 0.00385 0.00701 0.01133 0.01842 Eigenvalues --- 0.02089 0.02289 0.02784 0.02917 0.03491 Eigenvalues --- 0.03763 0.03797 0.04193 0.04482 0.04852 Eigenvalues --- 0.04981 0.05299 0.05834 0.06582 0.06806 Eigenvalues --- 0.06884 0.07532 0.07762 0.07850 0.08195 Eigenvalues --- 0.09089 0.09332 0.09760 0.10117 0.10691 Eigenvalues --- 0.11433 0.11726 0.12607 0.15108 0.15909 Eigenvalues --- 0.16903 0.18900 0.19208 0.20337 0.22640 Eigenvalues --- 0.23439 0.24537 0.26270 0.27137 0.29444 Eigenvalues --- 0.30953 0.33892 0.34946 0.36257 0.36657 Eigenvalues --- 0.37101 0.37174 0.37238 0.37331 0.37591 Eigenvalues --- 0.37716 0.38488 0.39986 0.41360 0.42203 Eigenvalues --- 0.49463 0.59328 3.63650 RFO step: Lambda=-1.07178063D-03 EMin= 2.75940066D-03 Quartic linear search produced a step of -0.26479. Iteration 1 RMS(Cart)= 0.01950701 RMS(Int)= 0.00021697 Iteration 2 RMS(Cart)= 0.00026735 RMS(Int)= 0.00009705 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00009705 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53484 0.00172 0.00237 0.00645 0.00885 2.54369 R2 2.87482 -0.00126 -0.00818 0.00286 -0.00531 2.86951 R3 2.03775 0.00046 0.00084 -0.00212 -0.00128 2.03647 R4 2.85725 0.00380 0.00134 0.00606 0.00742 2.86467 R5 2.04459 -0.00168 0.00123 -0.00525 -0.00403 2.04056 R6 2.92684 0.00553 0.00953 -0.00171 0.00779 2.93463 R7 2.92457 0.00116 0.00517 0.00133 0.00657 2.93114 R8 2.09374 -0.00045 -0.00188 -0.00066 -0.00254 2.09119 R9 2.92202 0.00436 0.01050 0.01405 0.02457 2.94659 R10 2.92580 0.00267 0.00331 0.00080 0.00403 2.92983 R11 2.08147 0.00244 -0.00386 -0.01197 -0.01583 2.06564 R12 2.95353 -0.00231 0.00015 -0.00514 -0.00503 2.94850 R13 2.72217 0.00188 -0.00644 0.01387 0.00744 2.72961 R14 2.09662 -0.00060 -0.00258 0.00092 -0.00166 2.09496 R15 2.72782 0.00157 0.00305 -0.00275 0.00028 2.72811 R16 2.07976 0.00273 -0.00017 0.00648 0.00632 2.08607 R17 2.92256 -0.00136 -0.00045 -0.00302 -0.00348 2.91907 R18 2.09090 -0.00020 0.00045 -0.00215 -0.00170 2.08921 R19 2.08214 0.00083 -0.00039 0.00265 0.00226 2.08440 R20 2.07328 0.00381 0.00124 0.01092 0.01216 2.08544 R21 2.08796 -0.00065 0.00294 -0.00716 -0.00422 2.08374 R22 2.71490 0.00084 0.00152 0.00310 0.00464 2.71954 R23 2.71164 0.00206 0.00176 0.00831 0.01009 2.72173 R24 2.07548 0.00074 -0.00022 0.00139 0.00117 2.07664 R25 2.08053 -0.00050 -0.00040 -0.00149 -0.00189 2.07864 A1 2.01525 -0.00180 -0.00457 -0.00822 -0.01268 2.00257 A2 2.18555 0.00205 -0.00137 0.01466 0.01338 2.19893 A3 2.08236 -0.00025 0.00561 -0.00666 -0.00096 2.08140 A4 1.99924 0.00031 0.00421 0.00139 0.00560 2.00484 A5 2.19065 0.00074 0.00016 0.00332 0.00345 2.19411 A6 2.09320 -0.00105 -0.00447 -0.00447 -0.00896 2.08424 A7 1.81930 0.00137 0.00301 0.01475 0.01776 1.83705 A8 1.88757 -0.00014 0.00379 -0.00874 -0.00506 1.88251 A9 1.98713 -0.00030 -0.00473 0.00152 -0.00327 1.98385 A10 1.90018 -0.00014 -0.00907 0.00696 -0.00213 1.89805 A11 1.93253 -0.00003 0.00493 -0.00321 0.00168 1.93421 A12 1.93228 -0.00065 0.00179 -0.00968 -0.00793 1.92435 A13 1.82460 0.00277 0.01223 -0.00879 0.00346 1.82806 A14 1.85470 0.00076 0.00320 0.02001 0.02310 1.87779 A15 2.02065 -0.00309 -0.01294 -0.01911 -0.03230 1.98835 A16 1.92398 -0.00179 -0.00988 -0.01078 -0.02061 1.90336 A17 1.93562 -0.00061 -0.00367 0.00393 0.00007 1.93569 A18 1.90117 0.00191 0.01091 0.01402 0.02517 1.92635 A19 1.92320 0.00005 0.00028 0.00176 0.00205 1.92525 A20 1.95801 -0.00033 -0.00094 -0.00469 -0.00559 1.95242 A21 1.95313 -0.00045 -0.01059 0.00634 -0.00429 1.94884 A22 1.83304 0.00068 0.00413 0.00128 0.00538 1.83842 A23 1.97984 0.00009 0.00076 -0.00237 -0.00138 1.97846 A24 1.81103 0.00002 0.00744 -0.00321 0.00425 1.81528 A25 1.91784 -0.00085 -0.00326 -0.00393 -0.00725 1.91059 A26 1.92637 0.00065 -0.00166 0.01696 0.01522 1.94159 A27 1.94612 0.00140 0.00463 0.00197 0.00653 1.95265 A28 1.83759 0.00063 -0.00220 0.00250 0.00043 1.83802 A29 2.00952 -0.00156 0.00152 -0.01701 -0.01549 1.99403 A30 1.82006 -0.00018 0.00055 0.00168 0.00209 1.82215 A31 1.93501 -0.00144 0.00007 -0.00632 -0.00638 1.92863 A32 1.90293 -0.00014 0.00156 -0.00583 -0.00413 1.89880 A33 1.91759 0.00050 -0.00019 -0.00592 -0.00613 1.91146 A34 1.92467 0.00093 -0.00031 0.01271 0.01243 1.93710 A35 1.92354 0.00051 0.00033 0.00329 0.00361 1.92715 A36 1.85849 -0.00030 -0.00151 0.00231 0.00071 1.85920 A37 1.91615 0.00108 -0.00153 0.00587 0.00410 1.92026 A38 1.91307 -0.00002 0.00610 -0.01239 -0.00629 1.90678 A39 1.91699 -0.00112 -0.00148 -0.01192 -0.01319 1.90380 A40 1.92590 0.00015 0.00565 0.00760 0.01349 1.93939 A41 1.92693 -0.00026 -0.00556 0.00542 -0.00015 1.92678 A42 1.86420 0.00012 -0.00332 0.00507 0.00156 1.86576 A43 1.92094 -0.00051 0.00093 -0.00901 -0.00783 1.91311 A44 1.91770 -0.00073 0.00096 -0.00362 -0.00249 1.91521 A45 1.87771 -0.00021 0.00104 -0.00094 0.00029 1.87800 A46 1.90823 0.00025 -0.00116 0.00216 0.00096 1.90919 A47 1.87140 -0.00004 0.00064 0.00097 0.00156 1.87296 A48 1.90314 0.00047 -0.00202 0.00701 0.00493 1.90807 A49 1.88103 -0.00029 0.00061 -0.00497 -0.00439 1.87664 A50 2.01751 -0.00021 0.00099 -0.00427 -0.00328 2.01424 D1 -0.00619 0.00011 -0.01093 0.02526 0.01425 0.00806 D2 3.12085 0.00001 -0.01596 0.04431 0.02831 -3.13402 D3 3.12818 0.00020 0.00531 -0.01012 -0.00480 3.12338 D4 -0.02798 0.00011 0.00028 0.00892 0.00927 -0.01871 D5 -1.02489 0.00017 0.01236 -0.02055 -0.00797 -1.03286 D6 1.01034 -0.00025 0.00833 -0.02801 -0.01954 0.99081 D7 3.12350 0.00079 0.01627 -0.00737 0.00872 3.13222 D8 2.12348 0.00007 -0.00307 0.01251 0.00963 2.13311 D9 -2.12448 -0.00035 -0.00710 0.00505 -0.00194 -2.12641 D10 -0.01132 0.00070 0.00084 0.02569 0.02632 0.01500 D11 1.04583 -0.00084 0.00529 -0.01683 -0.01166 1.03417 D12 -0.97430 -0.00128 0.01252 -0.02809 -0.01562 -0.98992 D13 -3.12973 -0.00013 0.01067 -0.01011 0.00050 -3.12923 D14 -2.08209 -0.00076 0.00994 -0.03478 -0.02487 -2.10696 D15 2.18097 -0.00121 0.01716 -0.04604 -0.02884 2.15213 D16 0.02554 -0.00006 0.01531 -0.02806 -0.01272 0.01282 D17 -1.00337 0.00139 0.00216 0.01945 0.02161 -0.98176 D18 -3.02240 0.00075 0.00762 0.00888 0.01655 -3.00585 D19 1.24643 -0.00026 0.00519 -0.00476 0.00041 1.24684 D20 1.00791 0.00185 0.00392 0.01985 0.02373 1.03164 D21 -1.01113 0.00121 0.00938 0.00928 0.01867 -0.99245 D22 -3.02548 0.00019 0.00695 -0.00437 0.00253 -3.02295 D23 3.13608 0.00093 0.00324 0.01032 0.01354 -3.13357 D24 1.11705 0.00029 0.00870 -0.00025 0.00848 1.12553 D25 -0.89731 -0.00073 0.00627 -0.01389 -0.00766 -0.90497 D26 0.89935 0.00068 -0.01040 0.03658 0.02615 0.92550 D27 3.02144 0.00082 -0.00971 0.04454 0.03483 3.05628 D28 -1.23112 0.00066 -0.01074 0.04063 0.02992 -1.20120 D29 -1.06729 -0.00078 -0.01123 0.02031 0.00904 -1.05825 D30 1.05480 -0.00063 -0.01054 0.02828 0.01773 1.07253 D31 3.08543 -0.00080 -0.01157 0.02437 0.01281 3.09823 D32 3.08757 -0.00023 -0.01252 0.02591 0.01336 3.10093 D33 -1.07353 -0.00009 -0.01183 0.03388 0.02205 -1.05148 D34 0.95710 -0.00025 -0.01286 0.02997 0.01713 0.97423 D35 0.95373 0.00108 -0.00575 0.02585 0.02028 0.97400 D36 2.98937 0.00175 -0.00102 0.02569 0.02482 3.01419 D37 -1.26638 0.00126 0.00088 0.02274 0.02379 -1.24259 D38 -1.03299 -0.00043 -0.01106 0.01209 0.00113 -1.03186 D39 1.00265 0.00024 -0.00633 0.01193 0.00568 1.00833 D40 3.03009 -0.00025 -0.00443 0.00898 0.00464 3.03473 D41 -3.14000 -0.00125 -0.01588 -0.00093 -0.01676 3.12643 D42 -1.10436 -0.00058 -0.01115 -0.00109 -0.01221 -1.11657 D43 0.92308 -0.00106 -0.00925 -0.00404 -0.01324 0.90983 D44 -0.98631 -0.00112 -0.00619 0.03225 0.02637 -0.95995 D45 -3.10448 -0.00198 -0.01626 0.02701 0.01105 -3.09342 D46 1.13564 -0.00146 -0.01493 0.03510 0.02035 1.15599 D47 0.98112 0.00166 0.00493 0.02738 0.03240 1.01353 D48 -1.13704 0.00080 -0.00514 0.02214 0.01709 -1.11995 D49 3.10308 0.00132 -0.00381 0.03023 0.02639 3.12947 D50 3.10866 0.00101 0.00094 0.03450 0.03542 -3.13910 D51 0.99050 0.00015 -0.00914 0.02926 0.02011 1.01061 D52 -1.05257 0.00067 -0.00781 0.03735 0.02940 -1.02316 D53 0.02381 0.00004 0.00479 -0.02453 -0.01957 0.00424 D54 2.09826 0.00072 0.00002 -0.00511 -0.00509 2.09317 D55 -2.19086 0.00011 0.00004 -0.01017 -0.01013 -2.20099 D56 -2.08833 0.00001 0.00331 -0.02064 -0.01719 -2.10553 D57 -0.01389 0.00069 -0.00147 -0.00123 -0.00271 -0.01660 D58 1.98017 0.00008 -0.00144 -0.00628 -0.00775 1.97242 D59 2.22899 -0.00046 -0.00845 -0.01646 -0.02472 2.20427 D60 -1.97975 0.00023 -0.01323 0.00296 -0.01025 -1.98999 D61 0.01431 -0.00038 -0.01320 -0.00210 -0.01528 -0.00097 D62 -1.92182 -0.00051 -0.01285 0.02045 0.00765 -1.91417 D63 0.16729 -0.00021 -0.01044 0.02084 0.01043 0.17772 D64 2.24988 0.00020 -0.00419 0.01731 0.01313 2.26302 D65 1.92450 -0.00118 0.00697 -0.01339 -0.00648 1.91802 D66 -0.14423 -0.00086 0.01287 -0.01887 -0.00600 -0.15023 D67 -2.26655 0.00070 0.01191 -0.00150 0.01041 -2.25614 D68 0.06425 -0.00109 0.00398 -0.04438 -0.04031 0.02395 D69 2.17470 -0.00032 0.01435 -0.05112 -0.03670 2.13800 D70 -2.05174 -0.00024 0.01025 -0.03685 -0.02644 -2.07818 D71 -2.04502 -0.00059 0.00218 -0.04135 -0.03913 -2.08415 D72 0.06542 0.00019 0.01255 -0.04809 -0.03552 0.02990 D73 2.12217 0.00027 0.00845 -0.03382 -0.02526 2.09691 D74 2.19125 -0.00108 0.00402 -0.05386 -0.04987 2.14138 D75 -1.98150 -0.00031 0.01439 -0.06060 -0.04626 -2.02776 D76 0.07525 -0.00023 0.01029 -0.04633 -0.03599 0.03926 D77 -0.26146 -0.00022 0.01884 -0.03281 -0.01395 -0.27541 D78 1.80305 0.00036 0.01638 -0.02380 -0.00737 1.79568 D79 -2.28065 0.00024 0.01728 -0.02706 -0.00978 -2.29044 D80 0.25112 0.00071 -0.01978 0.03290 0.01313 0.26425 D81 -1.81667 0.00026 -0.01788 0.02702 0.00911 -1.80756 D82 2.26395 0.00041 -0.01820 0.03106 0.01290 2.27685 Item Value Threshold Converged? Maximum Force 0.005534 0.000450 NO RMS Force 0.001208 0.000300 NO Maximum Displacement 0.083026 0.001800 NO RMS Displacement 0.019517 0.001200 NO Predicted change in Energy=-7.289504D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.433736 -0.237090 0.272041 2 6 0 -3.556835 1.101889 0.209842 3 6 0 -2.249311 1.866063 0.276356 4 6 0 -2.006920 -0.738383 0.408717 5 6 0 -1.271510 -0.190828 -0.852505 6 6 0 -1.418439 1.360364 -0.934241 7 6 0 -1.524499 1.455670 1.584836 8 6 0 -1.398677 -0.081295 1.674426 9 8 0 0.150602 -0.437328 -0.795386 10 8 0 -0.069726 1.873674 -0.894049 11 6 0 0.848572 0.805157 -0.595056 12 1 0 -0.343377 -0.388803 1.772615 13 1 0 -1.926826 -0.458808 2.565728 14 1 0 -0.529153 1.936380 1.606445 15 1 0 -2.081012 1.847444 2.452852 16 1 0 -4.242769 -0.948818 0.256294 17 1 0 -4.485132 1.645986 0.119105 18 1 0 -2.374432 2.964842 0.236100 19 1 0 -1.923137 -1.826678 0.467342 20 1 0 -1.597424 -0.712395 -1.774867 21 1 0 -1.823470 1.727503 -1.893282 22 1 0 1.165038 0.880683 0.454589 23 1 0 1.659679 0.848250 -1.336799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346063 0.000000 3 C 2.413738 1.515917 0.000000 4 C 1.518480 2.414205 2.619047 0.000000 5 C 2.437615 2.832386 2.541893 1.559271 0.000000 6 C 2.840493 2.438949 1.552941 2.560192 1.560277 7 C 2.869504 2.479145 1.551094 2.535715 2.952218 8 C 2.476373 2.864014 2.543694 1.550400 2.532499 9 O 3.745260 4.138207 3.494827 2.489055 1.444447 10 O 4.139040 3.738202 2.473963 3.503250 2.389180 11 C 4.491804 4.488154 3.388474 3.397633 2.356484 12 H 3.438758 3.871787 3.309953 2.179403 2.791394 13 H 2.753350 3.262346 3.278756 2.176527 3.490783 14 H 3.865386 3.437111 2.175551 3.282179 3.335048 15 H 3.306219 2.786575 2.183073 3.297040 3.966766 16 H 1.077655 2.162883 3.449323 2.250897 3.260731 17 H 2.162127 1.079819 2.252123 3.451177 3.826915 18 H 3.372800 2.206663 1.106613 3.725417 3.515644 19 H 2.201555 3.363299 3.712034 1.093089 2.200594 20 H 2.790661 3.327159 3.358707 2.221801 1.108604 21 H 3.337844 2.796261 2.215371 3.378379 2.251193 22 H 4.736187 4.733383 3.558162 3.561572 2.965366 23 H 5.450615 5.446875 4.349529 4.359836 3.147395 6 7 8 9 10 6 C 0.000000 7 C 2.523109 0.000000 8 C 2.980589 1.544707 0.000000 9 O 2.390160 3.472011 2.937174 0.000000 10 O 1.443651 2.904472 3.490713 2.323576 0.000000 11 C 2.358525 3.287334 3.314585 1.439120 1.440276 12 H 3.397412 2.198270 1.103567 2.615530 3.507817 13 H 3.977137 2.188433 1.102668 3.951360 4.567203 14 H 2.752764 1.105560 2.198114 3.444611 2.543123 15 H 3.485491 1.103017 2.188964 4.555363 3.904831 16 H 3.837517 3.864658 3.294322 4.546357 5.167595 17 H 3.255107 3.309069 3.863771 5.163963 4.535872 18 H 2.204081 2.195239 3.507111 4.360564 2.789185 19 H 3.518009 3.490202 2.185971 2.797349 4.356732 20 H 2.243884 3.999178 3.512180 2.022533 3.130088 21 H 1.103903 3.501511 4.022529 3.128710 2.023722 22 H 2.972085 2.973496 2.997672 2.080545 2.080744 23 H 3.146286 4.363931 4.391476 2.055031 2.058728 11 12 13 14 15 11 C 0.000000 12 H 2.907258 0.000000 13 H 4.392152 1.772354 0.000000 14 H 2.832737 2.338504 2.934389 0.000000 15 H 4.354144 2.912541 2.314155 1.769910 0.000000 16 H 5.451879 4.221150 3.307142 4.892670 4.161387 17 H 5.446597 4.901897 4.118379 4.236305 3.356599 18 H 3.967721 4.211056 4.165200 2.518061 2.499732 19 H 3.967066 2.503370 2.504856 4.171493 4.179276 20 H 3.110919 3.776502 4.360455 4.426113 4.965908 21 H 3.110614 4.484219 4.967233 3.737241 4.355410 22 H 1.098912 2.371519 3.976275 2.304680 3.932496 23 H 1.099969 3.900126 5.459041 3.825924 5.417804 16 17 18 19 20 16 H 0.000000 17 H 2.609706 0.000000 18 H 4.336799 2.491611 0.000000 19 H 2.489151 4.329489 4.818278 0.000000 20 H 3.343556 4.181859 4.262604 2.524919 0.000000 21 H 4.199569 3.337782 2.523655 4.267866 2.453206 22 H 5.712335 5.711624 4.113308 4.106919 3.890959 23 H 6.372307 6.365118 4.819545 4.821486 3.638163 21 22 23 21 H 0.000000 22 H 3.893685 0.000000 23 H 3.635255 1.858706 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.020399 0.657765 0.675101 2 6 0 -2.011777 -0.688174 0.658986 3 6 0 -0.789023 -1.310182 0.014017 4 6 0 -0.807653 1.308724 0.033791 5 6 0 0.408418 0.771017 0.848264 6 6 0 0.418335 -0.789208 0.840150 7 6 0 -0.680174 -0.757154 -1.431046 8 6 0 -0.711495 0.787215 -1.423097 9 8 0 1.667017 1.164071 0.258465 10 8 0 1.671234 -1.159272 0.225801 11 6 0 2.313699 0.012081 -0.312313 12 1 0 0.191179 1.205685 -1.900508 13 1 0 -1.577919 1.156971 -1.996217 14 1 0 0.255004 -1.131904 -1.886311 15 1 0 -1.507929 -1.155681 -2.041491 16 1 0 -2.804312 1.281310 1.072608 17 1 0 -2.784416 -1.328280 1.058113 18 1 0 -0.808287 -2.416543 0.000418 19 1 0 -0.832755 2.401458 0.045912 20 1 0 0.442464 1.205467 1.867625 21 1 0 0.458624 -1.247568 1.843586 22 1 0 2.188027 0.026661 -1.403918 23 1 0 3.354724 0.011532 0.042933 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9893115 1.1842111 1.0794241 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 388.9736674737 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\WLT_exercise 2_exo product_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999930 0.011495 0.002057 0.001750 Ang= 1.35 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113320464190 A.U. after 12 cycles NFock= 11 Conv=0.41D-08 -V/T= 0.9970 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000147797 0.004380321 0.001910346 2 6 -0.001110067 -0.004462386 -0.000074238 3 6 0.000449525 -0.001866847 0.000622903 4 6 0.000959486 0.009920065 -0.003800550 5 6 0.000311367 -0.000507898 -0.001244180 6 6 0.001475722 -0.002153078 0.002333387 7 6 -0.000037939 0.000090392 0.000867399 8 6 -0.001139922 0.001407996 -0.000898492 9 8 -0.001137862 0.001299208 0.000243092 10 8 0.001002406 -0.001169239 -0.000769384 11 6 -0.000905438 -0.000141213 0.000228557 12 1 0.000408703 0.000239887 0.000108378 13 1 0.000298759 -0.000157882 0.000973283 14 1 0.000046318 -0.000343587 0.000341179 15 1 -0.000160538 0.000069910 0.000204524 16 1 -0.000011670 -0.000189324 -0.000305483 17 1 0.000852486 -0.000052868 0.000514477 18 1 -0.000629439 -0.000013521 -0.000574802 19 1 -0.000194805 -0.006484452 -0.000596420 20 1 0.000260360 -0.000306508 0.000912508 21 1 -0.000087512 0.000184547 -0.001129742 22 1 -0.000220928 0.000092090 0.000079320 23 1 -0.000281215 0.000164387 0.000053936 ------------------------------------------------------------------- Cartesian Forces: Max 0.009920065 RMS 0.001849993 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006409097 RMS 0.000823345 Search for a local minimum. Step number 32 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 30 31 32 DE= -6.89D-04 DEPred=-7.29D-04 R= 9.45D-01 TightC=F SS= 1.41D+00 RLast= 2.04D-01 DXNew= 4.6470D+00 6.1112D-01 Trust test= 9.45D-01 RLast= 2.04D-01 DXMaxT set to 2.76D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 -1 1 1 1 1 1 0 1 1 ITU= 1 1 1 1 1 1 1 0 0 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00274 0.00358 0.00703 0.01135 0.01828 Eigenvalues --- 0.02026 0.02276 0.02812 0.02922 0.03587 Eigenvalues --- 0.03797 0.03918 0.04213 0.04575 0.04937 Eigenvalues --- 0.04961 0.05365 0.06021 0.06590 0.06739 Eigenvalues --- 0.06838 0.07704 0.07819 0.07962 0.08196 Eigenvalues --- 0.09050 0.09376 0.09736 0.10377 0.10429 Eigenvalues --- 0.11529 0.11725 0.12551 0.15057 0.15867 Eigenvalues --- 0.16850 0.18976 0.19227 0.21530 0.22608 Eigenvalues --- 0.23441 0.24971 0.26222 0.26857 0.29460 Eigenvalues --- 0.30774 0.34303 0.35016 0.35867 0.36809 Eigenvalues --- 0.36984 0.37118 0.37249 0.37344 0.37598 Eigenvalues --- 0.37696 0.38462 0.39811 0.40834 0.42667 Eigenvalues --- 0.48614 0.58624 3.64099 RFO step: Lambda=-2.84739864D-04 EMin= 2.73922406D-03 Quartic linear search produced a step of -0.02054. Iteration 1 RMS(Cart)= 0.01508864 RMS(Int)= 0.00015198 Iteration 2 RMS(Cart)= 0.00018394 RMS(Int)= 0.00003494 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003494 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54369 -0.00464 -0.00018 -0.00110 -0.00125 2.54244 R2 2.86951 -0.00027 0.00011 -0.00099 -0.00085 2.86866 R3 2.03647 0.00014 0.00003 -0.00063 -0.00060 2.03587 R4 2.86467 0.00024 -0.00015 0.00036 0.00020 2.86487 R5 2.04056 -0.00080 0.00008 -0.00063 -0.00054 2.04002 R6 2.93463 0.00097 -0.00016 0.00236 0.00219 2.93682 R7 2.93114 -0.00018 -0.00013 -0.00049 -0.00063 2.93052 R8 2.09119 0.00008 0.00005 -0.00073 -0.00067 2.09052 R9 2.94659 -0.00220 -0.00050 -0.01131 -0.01181 2.93478 R10 2.92983 0.00058 -0.00008 0.00816 0.00808 2.93791 R11 2.06564 0.00641 0.00033 0.00675 0.00707 2.07271 R12 2.94850 -0.00234 0.00010 0.00073 0.00082 2.94932 R13 2.72961 -0.00156 -0.00015 -0.00084 -0.00097 2.72864 R14 2.09496 -0.00069 0.00003 -0.00217 -0.00214 2.09282 R15 2.72811 -0.00015 -0.00001 0.00024 0.00022 2.72833 R16 2.08607 0.00107 -0.00013 0.00353 0.00340 2.08947 R17 2.91907 -0.00201 0.00007 -0.00375 -0.00368 2.91539 R18 2.08921 -0.00010 0.00003 -0.00049 -0.00045 2.08875 R19 2.08440 0.00027 -0.00005 0.00065 0.00061 2.08501 R20 2.08544 0.00033 -0.00025 0.00322 0.00297 2.08840 R21 2.08374 0.00070 0.00009 0.00048 0.00057 2.08431 R22 2.71954 -0.00082 -0.00010 -0.00033 -0.00043 2.71911 R23 2.72173 -0.00128 -0.00021 -0.00145 -0.00168 2.72005 R24 2.07664 0.00002 -0.00002 -0.00007 -0.00010 2.07655 R25 2.07864 -0.00024 0.00004 -0.00059 -0.00056 2.07809 A1 2.00257 0.00023 0.00026 -0.00002 0.00025 2.00281 A2 2.19893 0.00000 -0.00027 0.00208 0.00180 2.20073 A3 2.08140 -0.00021 0.00002 -0.00195 -0.00194 2.07946 A4 2.00484 -0.00013 -0.00012 0.00084 0.00070 2.00553 A5 2.19411 0.00046 -0.00007 0.00255 0.00249 2.19660 A6 2.08424 -0.00033 0.00018 -0.00339 -0.00320 2.08104 A7 1.83705 0.00019 -0.00036 0.00236 0.00198 1.83903 A8 1.88251 -0.00002 0.00010 -0.00736 -0.00727 1.87524 A9 1.98385 -0.00022 0.00007 -0.00068 -0.00059 1.98327 A10 1.89805 0.00036 0.00004 0.00092 0.00097 1.89902 A11 1.93421 -0.00002 -0.00003 -0.00090 -0.00094 1.93327 A12 1.92435 -0.00025 0.00016 0.00539 0.00556 1.92991 A13 1.82806 0.00121 -0.00007 0.00733 0.00726 1.83532 A14 1.87779 -0.00089 -0.00047 -0.00173 -0.00222 1.87557 A15 1.98835 -0.00028 0.00066 -0.00012 0.00054 1.98889 A16 1.90336 0.00073 0.00042 -0.00398 -0.00356 1.89981 A17 1.93569 -0.00101 0.00000 0.00057 0.00054 1.93623 A18 1.92635 0.00033 -0.00052 -0.00194 -0.00245 1.92389 A19 1.92525 -0.00054 -0.00004 -0.00443 -0.00449 1.92076 A20 1.95242 -0.00007 0.00011 -0.00127 -0.00113 1.95129 A21 1.94884 -0.00005 0.00009 0.00371 0.00380 1.95264 A22 1.83842 0.00022 -0.00011 -0.00138 -0.00155 1.83687 A23 1.97846 0.00043 0.00003 0.00273 0.00279 1.98125 A24 1.81528 0.00006 -0.00009 0.00061 0.00053 1.81581 A25 1.91059 -0.00004 0.00015 0.00559 0.00573 1.91632 A26 1.94159 0.00023 -0.00031 0.00307 0.00279 1.94439 A27 1.95265 0.00029 -0.00013 -0.00052 -0.00064 1.95201 A28 1.83802 0.00018 -0.00001 -0.00128 -0.00137 1.83665 A29 1.99403 -0.00054 0.00032 -0.00591 -0.00558 1.98845 A30 1.82215 -0.00010 -0.00004 -0.00115 -0.00119 1.82096 A31 1.92863 -0.00107 0.00013 -0.00193 -0.00186 1.92677 A32 1.89880 0.00066 0.00008 0.00496 0.00506 1.90385 A33 1.91146 0.00028 0.00013 -0.00105 -0.00091 1.91055 A34 1.93710 -0.00011 -0.00026 -0.00050 -0.00072 1.93637 A35 1.92715 0.00047 -0.00007 -0.00243 -0.00250 1.92465 A36 1.85920 -0.00018 -0.00001 0.00116 0.00113 1.86033 A37 1.92026 0.00015 -0.00008 0.00288 0.00275 1.92300 A38 1.90678 0.00006 0.00013 0.00097 0.00112 1.90789 A39 1.90380 0.00034 0.00027 0.00083 0.00111 1.90491 A40 1.93939 -0.00020 -0.00028 -0.00286 -0.00312 1.93627 A41 1.92678 -0.00023 0.00000 0.00063 0.00063 1.92741 A42 1.86576 -0.00012 -0.00003 -0.00254 -0.00258 1.86319 A43 1.91311 0.00005 0.00016 -0.00218 -0.00220 1.91091 A44 1.91521 -0.00047 0.00005 -0.00294 -0.00314 1.91207 A45 1.87800 -0.00003 -0.00001 -0.00322 -0.00342 1.87457 A46 1.90919 0.00016 -0.00002 0.00258 0.00259 1.91178 A47 1.87296 0.00001 -0.00003 0.00257 0.00259 1.87555 A48 1.90807 -0.00013 -0.00010 -0.00143 -0.00149 1.90658 A49 1.87664 -0.00020 0.00009 -0.00194 -0.00181 1.87483 A50 2.01424 0.00018 0.00007 0.00109 0.00115 2.01539 D1 0.00806 -0.00057 -0.00029 0.00038 0.00010 0.00816 D2 -3.13402 -0.00065 -0.00058 0.00781 0.00725 -3.12677 D3 3.12338 0.00007 0.00010 0.00547 0.00557 3.12895 D4 -0.01871 -0.00001 -0.00019 0.01290 0.01273 -0.00598 D5 -1.03286 -0.00010 0.00016 -0.00138 -0.00123 -1.03408 D6 0.99081 0.00091 0.00040 -0.00318 -0.00279 0.98801 D7 3.13222 0.00049 -0.00018 -0.00700 -0.00719 3.12503 D8 2.13311 -0.00070 -0.00020 -0.00617 -0.00635 2.12676 D9 -2.12641 0.00031 0.00004 -0.00796 -0.00792 -2.13433 D10 0.01500 -0.00011 -0.00054 -0.01179 -0.01231 0.00268 D11 1.03417 -0.00041 0.00024 -0.01007 -0.00982 1.02436 D12 -0.98992 -0.00090 0.00032 -0.00889 -0.00855 -0.99847 D13 -3.12923 -0.00043 -0.00001 -0.00998 -0.00999 -3.13922 D14 -2.10696 -0.00033 0.00051 -0.01700 -0.01647 -2.12343 D15 2.15213 -0.00083 0.00059 -0.01582 -0.01520 2.13694 D16 0.01282 -0.00035 0.00026 -0.01691 -0.01664 -0.00382 D17 -0.98176 0.00051 -0.00044 0.00798 0.00753 -0.97423 D18 -3.00585 0.00018 -0.00034 0.00437 0.00408 -3.00177 D19 1.24684 -0.00002 -0.00001 0.00417 0.00418 1.25101 D20 1.03164 0.00075 -0.00049 0.00111 0.00059 1.03223 D21 -0.99245 0.00042 -0.00038 -0.00250 -0.00287 -0.99532 D22 -3.02295 0.00022 -0.00005 -0.00270 -0.00277 -3.02572 D23 -3.13357 0.00067 -0.00028 0.00783 0.00754 -3.12603 D24 1.12553 0.00034 -0.00017 0.00423 0.00408 1.12961 D25 -0.90497 0.00014 0.00016 0.00402 0.00418 -0.90079 D26 0.92550 0.00053 -0.00054 0.01725 0.01670 0.94220 D27 3.05628 0.00015 -0.00072 0.01865 0.01792 3.07420 D28 -1.20120 0.00045 -0.00061 0.02224 0.02162 -1.17958 D29 -1.05825 0.00013 -0.00019 0.01781 0.01762 -1.04063 D30 1.07253 -0.00025 -0.00036 0.01921 0.01884 1.09137 D31 3.09823 0.00006 -0.00026 0.02279 0.02254 3.12077 D32 3.10093 0.00008 -0.00027 0.01495 0.01466 3.11559 D33 -1.05148 -0.00031 -0.00045 0.01635 0.01588 -1.03560 D34 0.97423 0.00000 -0.00035 0.01993 0.01958 0.99380 D35 0.97400 -0.00015 -0.00042 0.00035 -0.00006 0.97394 D36 3.01419 -0.00026 -0.00051 -0.00497 -0.00552 3.00867 D37 -1.24259 -0.00026 -0.00049 -0.00264 -0.00314 -1.24573 D38 -1.03186 -0.00006 -0.00002 0.00045 0.00046 -1.03139 D39 1.00833 -0.00017 -0.00012 -0.00487 -0.00500 1.00333 D40 3.03473 -0.00017 -0.00010 -0.00254 -0.00262 3.03212 D41 3.12643 -0.00030 0.00034 0.00515 0.00552 3.13195 D42 -1.11657 -0.00041 0.00025 -0.00018 0.00006 -1.11651 D43 0.90983 -0.00041 0.00027 0.00215 0.00244 0.91227 D44 -0.95995 -0.00059 -0.00054 0.01223 0.01170 -0.94825 D45 -3.09342 -0.00048 -0.00023 0.01331 0.01308 -3.08034 D46 1.15599 -0.00056 -0.00042 0.01534 0.01492 1.17091 D47 1.01353 0.00072 -0.00067 0.01794 0.01729 1.03082 D48 -1.11995 0.00083 -0.00035 0.01902 0.01867 -1.10127 D49 3.12947 0.00075 -0.00054 0.02105 0.02051 -3.13321 D50 -3.13910 0.00015 -0.00073 0.01480 0.01409 -3.12501 D51 1.01061 0.00026 -0.00041 0.01588 0.01548 1.02608 D52 -1.02316 0.00018 -0.00060 0.01791 0.01731 -1.00585 D53 0.00424 -0.00012 0.00040 -0.00336 -0.00296 0.00129 D54 2.09317 0.00022 0.00010 0.00243 0.00255 2.09571 D55 -2.20099 -0.00007 0.00021 -0.00270 -0.00248 -2.20348 D56 -2.10553 0.00012 0.00035 0.00137 0.00172 -2.10381 D57 -0.01660 0.00047 0.00006 0.00716 0.00722 -0.00938 D58 1.97242 0.00018 0.00016 0.00203 0.00219 1.97461 D59 2.20427 -0.00029 0.00051 0.00014 0.00065 2.20492 D60 -1.98999 0.00005 0.00021 0.00593 0.00615 -1.98384 D61 -0.00097 -0.00023 0.00031 0.00080 0.00112 0.00016 D62 -1.91417 0.00029 -0.00016 0.02260 0.02245 -1.89172 D63 0.17772 -0.00027 -0.00021 0.01570 0.01546 0.19318 D64 2.26302 0.00034 -0.00027 0.01845 0.01817 2.28118 D65 1.91802 -0.00033 0.00013 -0.02004 -0.01992 1.89810 D66 -0.15023 -0.00050 0.00012 -0.02757 -0.02743 -0.17766 D67 -2.25614 0.00008 -0.00021 -0.01973 -0.01993 -2.27606 D68 0.02395 0.00010 0.00083 -0.01916 -0.01834 0.00561 D69 2.13800 0.00014 0.00075 -0.01790 -0.01715 2.12085 D70 -2.07818 -0.00028 0.00054 -0.02246 -0.02191 -2.10009 D71 -2.08415 0.00006 0.00080 -0.02378 -0.02298 -2.10713 D72 0.02990 0.00010 0.00073 -0.02252 -0.02179 0.00810 D73 2.09691 -0.00032 0.00052 -0.02708 -0.02656 2.07035 D74 2.14138 0.00006 0.00102 -0.02337 -0.02236 2.11902 D75 -2.02776 0.00010 0.00095 -0.02211 -0.02117 -2.04892 D76 0.03926 -0.00032 0.00074 -0.02667 -0.02593 0.01332 D77 -0.27541 -0.00005 0.00029 -0.03324 -0.03294 -0.30835 D78 1.79568 -0.00015 0.00015 -0.03537 -0.03525 1.76042 D79 -2.29044 0.00019 0.00020 -0.03067 -0.03044 -2.32088 D80 0.26425 0.00029 -0.00027 0.03807 0.03778 0.30203 D81 -1.80756 0.00019 -0.00019 0.03763 0.03746 -1.77010 D82 2.27685 0.00019 -0.00026 0.03848 0.03818 2.31503 Item Value Threshold Converged? Maximum Force 0.006409 0.000450 NO RMS Force 0.000823 0.000300 NO Maximum Displacement 0.080958 0.001800 NO RMS Displacement 0.015111 0.001200 NO Predicted change in Energy=-1.457491D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.433279 -0.233173 0.276037 2 6 0 -3.555950 1.105336 0.217294 3 6 0 -2.247746 1.869451 0.272587 4 6 0 -2.006140 -0.735888 0.398389 5 6 0 -1.275898 -0.195504 -0.861213 6 6 0 -1.419718 1.356648 -0.938455 7 6 0 -1.524927 1.459483 1.581909 8 6 0 -1.385333 -0.074901 1.661208 9 8 0 0.145574 -0.442738 -0.804362 10 8 0 -0.068738 1.864859 -0.906125 11 6 0 0.839853 0.797343 -0.579468 12 1 0 -0.323907 -0.371156 1.744472 13 1 0 -1.894859 -0.461983 2.559591 14 1 0 -0.534347 1.948674 1.616228 15 1 0 -2.092924 1.837041 2.449194 16 1 0 -4.241175 -0.945745 0.262068 17 1 0 -4.483455 1.652641 0.142575 18 1 0 -2.373218 2.967546 0.225204 19 1 0 -1.922464 -1.827685 0.461773 20 1 0 -1.602451 -0.715960 -1.782616 21 1 0 -1.826720 1.722081 -1.899383 22 1 0 1.122197 0.873559 0.479762 23 1 0 1.673133 0.843548 -1.295565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345402 0.000000 3 C 2.413820 1.516023 0.000000 4 C 1.518030 2.413465 2.619540 0.000000 5 C 2.439067 2.837957 2.548339 1.553019 0.000000 6 C 2.838477 2.441803 1.554099 2.551421 1.560714 7 C 2.865692 2.472377 1.550762 2.540066 2.961392 8 C 2.477464 2.861717 2.540183 1.554676 2.527673 9 O 3.744245 4.140242 3.497717 2.482423 1.443932 10 O 4.137557 3.741603 2.477389 3.495593 2.388378 11 C 4.478114 4.478032 3.377674 3.377378 2.354045 12 H 3.441443 3.867610 3.299685 2.185149 2.779700 13 H 2.762917 3.271402 3.284890 2.181330 3.486549 14 H 3.867864 3.434868 2.178849 3.294871 3.359332 15 H 3.287089 2.767168 2.182347 3.291397 3.969581 16 H 1.077335 2.162977 3.449521 2.249001 3.258449 17 H 2.162632 1.079532 2.249956 3.450739 3.835577 18 H 3.372079 2.206070 1.106256 3.725609 3.519844 19 H 2.204433 3.366105 3.716237 1.096832 2.198261 20 H 2.796975 3.336603 3.365207 2.218141 1.107472 21 H 3.337140 2.801951 2.217304 3.369505 2.249074 22 H 4.692410 4.691233 3.520119 3.519010 2.948215 23 H 5.450202 5.449824 4.345673 4.347545 3.156751 6 7 8 9 10 6 C 0.000000 7 C 2.524654 0.000000 8 C 2.967956 1.542760 0.000000 9 O 2.388705 3.478981 2.925410 0.000000 10 O 1.443769 2.911207 3.476678 2.319761 0.000000 11 C 2.355282 3.271416 3.276109 1.438889 1.439386 12 H 3.374049 2.195476 1.105136 2.592700 3.477145 13 H 3.971084 2.187406 1.102969 3.934454 4.556325 14 H 2.767811 1.105320 2.195690 3.469928 2.566335 15 H 3.487141 1.103338 2.185664 4.560033 3.918707 16 H 3.834435 3.860713 3.297241 4.542451 5.164629 17 H 3.262319 3.295736 3.858627 5.168676 4.542524 18 H 2.204146 2.198750 3.506353 4.362839 2.794003 19 H 3.514736 3.495456 2.190755 2.792482 4.352278 20 H 2.245374 4.007317 3.509704 2.021688 3.127481 21 H 1.105701 3.504201 4.012702 3.126573 2.024215 22 H 2.950601 2.926653 2.929692 2.082164 2.078866 23 H 3.155396 4.345896 4.352042 2.056514 2.056418 11 12 13 14 15 11 C 0.000000 12 H 2.849636 0.000000 13 H 4.349511 1.772162 0.000000 14 H 2.834619 2.332883 2.924413 0.000000 15 H 4.342228 2.915852 2.310180 1.770722 0.000000 16 H 5.437222 4.227607 3.319313 4.894076 4.140338 17 H 5.439713 4.895270 4.124855 4.225486 3.327030 18 H 3.959937 4.201760 4.176106 2.520812 2.510526 19 H 3.950360 2.514394 2.503347 4.185752 4.172424 20 H 3.114884 3.767481 4.359447 4.448962 4.966548 21 H 3.115755 4.462933 4.965605 3.752478 4.358234 22 H 1.098861 2.289110 3.900255 2.278500 3.891524 23 H 1.099675 3.834775 5.412690 3.817435 5.403095 16 17 18 19 20 16 H 0.000000 17 H 2.612391 0.000000 18 H 4.336412 2.487750 0.000000 19 H 2.488800 4.332809 4.822177 0.000000 20 H 3.346102 4.197239 4.265401 2.525000 0.000000 21 H 4.197471 3.351515 2.522640 4.264395 2.451117 22 H 5.667717 5.669567 4.082586 4.070258 3.881834 23 H 6.372349 6.373888 4.816333 4.811657 3.660428 21 22 23 21 H 0.000000 22 H 3.882838 0.000000 23 H 3.658604 1.859091 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.017933 0.675285 0.659334 2 6 0 -2.019021 -0.670115 0.657569 3 6 0 -0.795175 -1.308789 0.030971 4 6 0 -0.795054 1.310739 0.022796 5 6 0 0.411646 0.782654 0.845516 6 6 0 0.412600 -0.778044 0.852439 7 6 0 -0.684828 -0.776031 -1.421220 8 6 0 -0.689306 0.766699 -1.429738 9 8 0 1.672256 1.160473 0.251330 10 8 0 1.667993 -1.159284 0.249850 11 6 0 2.298155 0.000116 -0.325059 12 1 0 0.228377 1.161730 -1.902110 13 1 0 -1.539733 1.146029 -2.020859 14 1 0 0.239046 -1.171040 -1.881827 15 1 0 -1.526249 -1.164111 -2.020185 16 1 0 -2.797549 1.310056 1.046523 17 1 0 -2.801264 -1.302330 1.049728 18 1 0 -0.819093 -2.414760 0.038589 19 1 0 -0.815332 2.407365 0.016546 20 1 0 0.447558 1.229081 1.858387 21 1 0 0.448728 -1.222029 1.864441 22 1 0 2.137643 -0.002162 -1.412131 23 1 0 3.349359 -0.002415 -0.002179 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9903777 1.1876023 1.0826589 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.1915728006 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\WLT_exercise 2_exo product_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999975 0.006566 0.000711 0.002558 Ang= 0.81 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113495164709 A.U. after 12 cycles NFock= 11 Conv=0.44D-08 -V/T= 0.9970 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000119374 0.003551414 0.001319236 2 6 -0.001261747 -0.003564834 -0.000260944 3 6 0.000970464 -0.002782817 0.000082743 4 6 0.001021903 0.007843814 0.000587559 5 6 0.000594204 0.001016949 -0.001848777 6 6 0.000757620 -0.001045975 0.000882848 7 6 -0.000121884 0.000825440 0.000840527 8 6 -0.001069313 -0.000803782 -0.001113503 9 8 -0.000131720 0.000911963 -0.000075961 10 8 0.000132148 -0.000705167 -0.000826445 11 6 -0.000268547 0.000209158 0.000168354 12 1 -0.000422524 -0.000065384 -0.000143225 13 1 0.000205590 -0.000190141 0.000535214 14 1 -0.000085092 -0.000078672 0.000134740 15 1 -0.000042683 0.000398276 0.000206784 16 1 -0.000291635 -0.000185411 -0.000064841 17 1 0.000573972 -0.000203139 0.000218059 18 1 -0.000401778 0.000015943 -0.000345248 19 1 -0.000498574 -0.004696166 -0.000482904 20 1 0.000175622 -0.000393880 0.000345869 21 1 0.000188756 0.000268597 -0.000324655 22 1 0.000138786 -0.000205190 0.000182035 23 1 -0.000282942 -0.000120996 -0.000017465 ------------------------------------------------------------------- Cartesian Forces: Max 0.007843814 RMS 0.001419810 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004608667 RMS 0.000617631 Search for a local minimum. Step number 33 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 31 32 33 DE= -1.75D-04 DEPred=-1.46D-04 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 1.51D-01 DXNew= 4.6470D+00 4.5296D-01 Trust test= 1.20D+00 RLast= 1.51D-01 DXMaxT set to 2.76D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 1 1 1 1 0 1 ITU= 1 1 1 1 1 1 1 1 0 0 1 0 0 Eigenvalues --- 0.00278 0.00342 0.00710 0.01138 0.01798 Eigenvalues --- 0.02017 0.02410 0.02750 0.02929 0.03567 Eigenvalues --- 0.03785 0.03911 0.04217 0.04612 0.04868 Eigenvalues --- 0.04964 0.05344 0.06023 0.06505 0.06616 Eigenvalues --- 0.07078 0.07639 0.07758 0.08023 0.08256 Eigenvalues --- 0.08339 0.09569 0.09671 0.10370 0.10573 Eigenvalues --- 0.11537 0.11892 0.12731 0.14975 0.15630 Eigenvalues --- 0.16617 0.19131 0.19208 0.21560 0.23090 Eigenvalues --- 0.23388 0.24805 0.26169 0.27735 0.29439 Eigenvalues --- 0.30731 0.33023 0.34990 0.35666 0.36623 Eigenvalues --- 0.36832 0.37144 0.37227 0.37268 0.37634 Eigenvalues --- 0.37774 0.38464 0.39218 0.40399 0.42895 Eigenvalues --- 0.48251 0.58300 3.47108 En-DIIS/RFO-DIIS IScMMF= 0 using points: 33 32 RFO step: Lambda=-5.80936922D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.27518 -0.27518 Iteration 1 RMS(Cart)= 0.00800000 RMS(Int)= 0.00005035 Iteration 2 RMS(Cart)= 0.00005539 RMS(Int)= 0.00002598 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002598 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54244 -0.00407 -0.00034 -0.00229 -0.00260 2.53984 R2 2.86866 -0.00024 -0.00023 -0.00044 -0.00066 2.86801 R3 2.03587 0.00034 -0.00017 0.00126 0.00110 2.03696 R4 2.86487 0.00049 0.00006 0.00381 0.00387 2.86874 R5 2.04002 -0.00061 -0.00015 -0.00141 -0.00156 2.03846 R6 2.93682 0.00058 0.00060 0.00147 0.00206 2.93888 R7 2.93052 -0.00004 -0.00017 0.00393 0.00375 2.93426 R8 2.09052 0.00008 -0.00019 0.00038 0.00019 2.09071 R9 2.93478 0.00062 -0.00325 0.00810 0.00484 2.93962 R10 2.93791 -0.00120 0.00222 -0.00536 -0.00313 2.93479 R11 2.07271 0.00461 0.00195 0.00020 0.00215 2.07486 R12 2.94932 -0.00194 0.00023 -0.00065 -0.00043 2.94889 R13 2.72864 -0.00040 -0.00027 -0.00010 -0.00035 2.72828 R14 2.09282 -0.00015 -0.00059 -0.00146 -0.00205 2.09077 R15 2.72833 -0.00012 0.00006 -0.00056 -0.00050 2.72783 R16 2.08947 0.00030 0.00093 0.00233 0.00327 2.09274 R17 2.91539 -0.00039 -0.00101 0.00348 0.00246 2.91786 R18 2.08875 -0.00011 -0.00012 -0.00092 -0.00105 2.08771 R19 2.08501 0.00032 0.00017 0.00064 0.00080 2.08581 R20 2.08840 -0.00040 0.00082 0.00147 0.00229 2.09069 R21 2.08431 0.00041 0.00016 0.00061 0.00077 2.08508 R22 2.71911 -0.00065 -0.00012 -0.00135 -0.00147 2.71763 R23 2.72005 -0.00046 -0.00046 0.00074 0.00026 2.72030 R24 2.07655 0.00020 -0.00003 0.00052 0.00050 2.07704 R25 2.07809 -0.00021 -0.00015 -0.00067 -0.00082 2.07727 A1 2.00281 0.00026 0.00007 0.00066 0.00072 2.00353 A2 2.20073 -0.00018 0.00050 0.00116 0.00165 2.20238 A3 2.07946 -0.00007 -0.00053 -0.00171 -0.00225 2.07721 A4 2.00553 -0.00017 0.00019 -0.00041 -0.00026 2.00527 A5 2.19660 0.00021 0.00069 0.00207 0.00274 2.19934 A6 2.08104 -0.00003 -0.00088 -0.00173 -0.00263 2.07840 A7 1.83903 0.00031 0.00054 0.00266 0.00321 1.84224 A8 1.87524 -0.00019 -0.00200 -0.00496 -0.00698 1.86825 A9 1.98327 -0.00016 -0.00016 -0.00257 -0.00270 1.98057 A10 1.89902 0.00085 0.00027 0.00377 0.00405 1.90307 A11 1.93327 -0.00047 -0.00026 -0.00185 -0.00214 1.93113 A12 1.92991 -0.00026 0.00153 0.00309 0.00461 1.93452 A13 1.83532 0.00049 0.00200 0.00362 0.00563 1.84095 A14 1.87557 -0.00038 -0.00061 -0.00506 -0.00570 1.86987 A15 1.98889 -0.00037 0.00015 0.00033 0.00050 1.98939 A16 1.89981 0.00093 -0.00098 0.00264 0.00168 1.90149 A17 1.93623 -0.00057 0.00015 -0.00629 -0.00615 1.93008 A18 1.92389 -0.00001 -0.00067 0.00480 0.00413 1.92803 A19 1.92076 -0.00056 -0.00124 -0.00192 -0.00317 1.91758 A20 1.95129 0.00033 -0.00031 0.00171 0.00141 1.95270 A21 1.95264 -0.00002 0.00104 -0.00294 -0.00189 1.95075 A22 1.83687 0.00016 -0.00043 -0.00152 -0.00198 1.83489 A23 1.98125 0.00032 0.00077 0.00657 0.00735 1.98860 A24 1.81581 -0.00016 0.00015 -0.00166 -0.00150 1.81431 A25 1.91632 -0.00024 0.00158 0.00087 0.00243 1.91875 A26 1.94439 0.00050 0.00077 0.00499 0.00579 1.95017 A27 1.95201 0.00005 -0.00018 -0.00078 -0.00095 1.95107 A28 1.83665 0.00009 -0.00038 0.00022 -0.00022 1.83643 A29 1.98845 -0.00008 -0.00153 -0.00085 -0.00237 1.98608 A30 1.82096 -0.00029 -0.00033 -0.00435 -0.00468 1.81628 A31 1.92677 -0.00104 -0.00051 -0.00390 -0.00445 1.92232 A32 1.90385 0.00034 0.00139 0.00252 0.00393 1.90778 A33 1.91055 0.00029 -0.00025 -0.00108 -0.00132 1.90923 A34 1.93637 0.00024 -0.00020 0.00006 -0.00011 1.93627 A35 1.92465 0.00047 -0.00069 0.00332 0.00263 1.92727 A36 1.86033 -0.00026 0.00031 -0.00081 -0.00051 1.85982 A37 1.92300 -0.00002 0.00076 0.00272 0.00344 1.92644 A38 1.90789 -0.00016 0.00031 -0.00255 -0.00223 1.90566 A39 1.90491 0.00018 0.00031 0.00498 0.00529 1.91020 A40 1.93627 0.00010 -0.00086 -0.00094 -0.00178 1.93450 A41 1.92741 0.00002 0.00017 -0.00038 -0.00024 1.92717 A42 1.86319 -0.00012 -0.00071 -0.00394 -0.00465 1.85853 A43 1.91091 0.00012 -0.00061 0.00036 -0.00038 1.91053 A44 1.91207 -0.00004 -0.00087 -0.00127 -0.00230 1.90977 A45 1.87457 -0.00034 -0.00094 -0.00235 -0.00342 1.87115 A46 1.91178 -0.00002 0.00071 0.00070 0.00143 1.91321 A47 1.87555 -0.00014 0.00071 -0.00172 -0.00098 1.87457 A48 1.90658 0.00031 -0.00041 0.00461 0.00423 1.91081 A49 1.87483 0.00009 -0.00050 -0.00197 -0.00244 1.87240 A50 2.01539 0.00007 0.00032 0.00036 0.00068 2.01607 D1 0.00816 -0.00026 0.00003 -0.00786 -0.00783 0.00033 D2 -3.12677 -0.00030 0.00200 0.00390 0.00592 -3.12085 D3 3.12895 0.00016 0.00153 -0.00153 0.00001 3.12896 D4 -0.00598 0.00012 0.00350 0.01023 0.01376 0.00779 D5 -1.03408 -0.00011 -0.00034 0.00672 0.00639 -1.02769 D6 0.98801 0.00101 -0.00077 0.00918 0.00841 0.99642 D7 3.12503 0.00048 -0.00198 0.01185 0.00987 3.13489 D8 2.12676 -0.00050 -0.00175 0.00083 -0.00090 2.12586 D9 -2.13433 0.00062 -0.00218 0.00329 0.00112 -2.13321 D10 0.00268 0.00009 -0.00339 0.00596 0.00258 0.00526 D11 1.02436 0.00029 -0.00270 0.00352 0.00082 1.02517 D12 -0.99847 -0.00075 -0.00235 0.00020 -0.00215 -1.00062 D13 -3.13922 -0.00018 -0.00275 0.00152 -0.00125 -3.14047 D14 -2.12343 0.00033 -0.00453 -0.00739 -0.01189 -2.13532 D15 2.13694 -0.00071 -0.00418 -0.01071 -0.01486 2.12207 D16 -0.00382 -0.00013 -0.00458 -0.00939 -0.01396 -0.01778 D17 -0.97423 0.00015 0.00207 0.00467 0.00675 -0.96748 D18 -3.00177 -0.00011 0.00112 0.00091 0.00205 -2.99972 D19 1.25101 -0.00010 0.00115 0.00364 0.00480 1.25582 D20 1.03223 0.00047 0.00016 0.00204 0.00219 1.03441 D21 -0.99532 0.00021 -0.00079 -0.00173 -0.00251 -0.99783 D22 -3.02572 0.00022 -0.00076 0.00101 0.00024 -3.02548 D23 -3.12603 0.00041 0.00207 0.00718 0.00924 -3.11679 D24 1.12961 0.00015 0.00112 0.00341 0.00454 1.13415 D25 -0.90079 0.00016 0.00115 0.00615 0.00729 -0.89350 D26 0.94220 0.00044 0.00459 0.00664 0.01121 0.95341 D27 3.07420 0.00029 0.00493 0.00587 0.01078 3.08498 D28 -1.17958 0.00033 0.00595 0.00571 0.01165 -1.16793 D29 -1.04063 -0.00024 0.00485 0.00421 0.00905 -1.03158 D30 1.09137 -0.00039 0.00519 0.00344 0.00863 1.10000 D31 3.12077 -0.00035 0.00620 0.00328 0.00950 3.13027 D32 3.11559 -0.00005 0.00403 0.00209 0.00610 3.12168 D33 -1.03560 -0.00020 0.00437 0.00132 0.00567 -1.02993 D34 0.99380 -0.00016 0.00539 0.00116 0.00654 1.00034 D35 0.97394 0.00001 -0.00002 0.00113 0.00112 0.97507 D36 3.00867 0.00005 -0.00152 -0.00092 -0.00247 3.00620 D37 -1.24573 0.00005 -0.00086 -0.00380 -0.00466 -1.25039 D38 -1.03139 -0.00021 0.00013 0.00393 0.00408 -1.02731 D39 1.00333 -0.00017 -0.00138 0.00188 0.00049 1.00383 D40 3.03212 -0.00018 -0.00072 -0.00099 -0.00170 3.03041 D41 3.13195 -0.00045 0.00152 0.00021 0.00174 3.13369 D42 -1.11651 -0.00042 0.00002 -0.00185 -0.00185 -1.11836 D43 0.91227 -0.00042 0.00067 -0.00472 -0.00404 0.90823 D44 -0.94825 -0.00055 0.00322 -0.00077 0.00247 -0.94577 D45 -3.08034 -0.00056 0.00360 0.00032 0.00393 -3.07641 D46 1.17091 -0.00043 0.00411 0.00368 0.00780 1.17871 D47 1.03082 0.00027 0.00476 0.00218 0.00695 1.03777 D48 -1.10127 0.00027 0.00514 0.00327 0.00841 -1.09286 D49 -3.13321 0.00039 0.00564 0.00662 0.01227 -3.12094 D50 -3.12501 0.00017 0.00388 -0.00087 0.00303 -3.12198 D51 1.02608 0.00016 0.00426 0.00022 0.00449 1.03057 D52 -1.00585 0.00029 0.00476 0.00357 0.00835 -0.99750 D53 0.00129 -0.00011 -0.00081 -0.00479 -0.00560 -0.00432 D54 2.09571 0.00042 0.00070 0.00170 0.00241 2.09813 D55 -2.20348 0.00008 -0.00068 -0.00380 -0.00448 -2.20796 D56 -2.10381 -0.00028 0.00047 -0.00491 -0.00444 -2.10825 D57 -0.00938 0.00024 0.00199 0.00158 0.00357 -0.00581 D58 1.97461 -0.00010 0.00060 -0.00392 -0.00332 1.97129 D59 2.20492 -0.00034 0.00018 -0.00520 -0.00502 2.19989 D60 -1.98384 0.00018 0.00169 0.00129 0.00299 -1.98085 D61 0.00016 -0.00016 0.00031 -0.00422 -0.00391 -0.00375 D62 -1.89172 0.00029 0.00618 0.00905 0.01525 -1.87647 D63 0.19318 -0.00012 0.00426 0.00673 0.01097 0.20415 D64 2.28118 0.00024 0.00500 0.01270 0.01770 2.29888 D65 1.89810 -0.00022 -0.00548 -0.00527 -0.01076 1.88734 D66 -0.17766 -0.00025 -0.00755 -0.00908 -0.01662 -0.19428 D67 -2.27606 -0.00006 -0.00548 -0.00620 -0.01168 -2.28775 D68 0.00561 0.00003 -0.00505 -0.00588 -0.01093 -0.00532 D69 2.12085 -0.00012 -0.00472 -0.00789 -0.01261 2.10824 D70 -2.10009 -0.00020 -0.00603 -0.01362 -0.01963 -2.11972 D71 -2.10713 0.00014 -0.00632 -0.00649 -0.01282 -2.11995 D72 0.00810 -0.00001 -0.00600 -0.00850 -0.01450 -0.00640 D73 2.07035 -0.00008 -0.00731 -0.01423 -0.02153 2.04883 D74 2.11902 0.00002 -0.00615 -0.00760 -0.01377 2.10525 D75 -2.04892 -0.00013 -0.00583 -0.00962 -0.01545 -2.06438 D76 0.01332 -0.00020 -0.00714 -0.01534 -0.02248 -0.00916 D77 -0.30835 0.00005 -0.00906 -0.01242 -0.02147 -0.32982 D78 1.76042 0.00021 -0.00970 -0.00787 -0.01760 1.74283 D79 -2.32088 0.00019 -0.00838 -0.00812 -0.01648 -2.33735 D80 0.30203 0.00009 0.01040 0.01324 0.02361 0.32564 D81 -1.77010 0.00014 0.01031 0.01122 0.02153 -1.74856 D82 2.31503 -0.00019 0.01051 0.00911 0.01959 2.33462 Item Value Threshold Converged? Maximum Force 0.004609 0.000450 NO RMS Force 0.000618 0.000300 NO Maximum Displacement 0.029536 0.001800 NO RMS Displacement 0.008009 0.001200 NO Predicted change in Energy=-6.788927D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.432888 -0.231131 0.284374 2 6 0 -3.556046 1.105684 0.219835 3 6 0 -2.246052 1.871207 0.269172 4 6 0 -2.005296 -0.734128 0.395451 5 6 0 -1.275931 -0.195868 -0.868718 6 6 0 -1.416504 1.356568 -0.941452 7 6 0 -1.529396 1.462530 1.584621 8 6 0 -1.383979 -0.073016 1.655916 9 8 0 0.145444 -0.443527 -0.816202 10 8 0 -0.064287 1.861116 -0.916107 11 6 0 0.838791 0.793162 -0.575310 12 1 0 -0.319412 -0.364417 1.731987 13 1 0 -1.881311 -0.465246 2.559384 14 1 0 -0.541658 1.955233 1.630747 15 1 0 -2.107465 1.835192 2.447902 16 1 0 -4.239807 -0.945764 0.275342 17 1 0 -4.482270 1.654953 0.156449 18 1 0 -2.374632 2.968760 0.215605 19 1 0 -1.920536 -1.827257 0.453962 20 1 0 -1.604288 -0.719835 -1.786177 21 1 0 -1.822786 1.723792 -1.903993 22 1 0 1.106649 0.864973 0.488253 23 1 0 1.681166 0.840497 -1.279935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344027 0.000000 3 C 2.414257 1.518073 0.000000 4 C 1.517683 2.412587 2.619481 0.000000 5 C 2.446085 2.842167 2.551221 1.555577 0.000000 6 C 2.844160 2.447278 1.555189 2.550490 1.560484 7 C 2.860491 2.469269 1.552745 2.542816 2.972104 8 C 2.470659 2.858240 2.538943 1.553022 2.529929 9 O 3.749779 4.144207 3.500755 2.485605 1.443745 10 O 4.143202 3.748790 2.482959 3.496140 2.387784 11 C 4.476101 4.477111 3.375143 3.371027 2.352938 12 H 3.436144 3.863108 3.293901 2.182939 2.776149 13 H 2.763670 3.278117 3.291979 2.184097 3.491552 14 H 3.866797 3.434959 2.183095 3.301644 3.378419 15 H 3.272199 2.755876 2.183430 3.290045 3.977011 16 H 1.077915 2.163111 3.451149 2.247722 3.264320 17 H 2.162147 1.078705 2.249476 3.449671 3.841499 18 H 3.371044 2.206085 1.106356 3.725605 3.521047 19 H 2.205354 3.366281 3.717357 1.097970 2.196914 20 H 2.805315 3.341552 3.368950 2.218223 1.106387 21 H 3.347104 2.810141 2.218903 3.370775 2.248542 22 H 4.674442 4.676614 3.507294 3.499992 2.939973 23 H 5.454264 5.454175 4.345703 4.344693 3.160311 6 7 8 9 10 6 C 0.000000 7 C 2.530814 0.000000 8 C 2.964977 1.544063 0.000000 9 O 2.386569 3.493149 2.930491 0.000000 10 O 1.443503 2.925586 3.478183 2.316322 0.000000 11 C 2.353262 3.274396 3.266395 1.438109 1.439521 12 H 3.363433 2.196250 1.106348 2.591451 3.468500 13 H 3.973778 2.188682 1.103376 3.937358 4.559888 14 H 2.782079 1.104767 2.196345 3.494813 2.592915 15 H 3.492023 1.103764 2.189047 4.574115 3.935962 16 H 3.840881 3.854921 3.289897 4.546882 5.170406 17 H 3.270067 3.285752 3.851452 5.173529 4.550983 18 H 2.203622 2.203941 3.508317 4.365674 2.800953 19 H 3.512545 3.500582 2.193159 2.792185 4.350499 20 H 2.249506 4.016293 3.509261 2.019594 3.128887 21 H 1.107431 3.510664 4.011735 3.123218 2.021657 22 H 2.941433 2.916819 2.906284 2.082712 2.082215 23 H 3.158553 4.347449 4.341525 2.054801 2.054420 11 12 13 14 15 11 C 0.000000 12 H 2.829318 0.000000 13 H 4.336917 1.770390 0.000000 14 H 2.850042 2.332470 2.918176 0.000000 15 H 4.348110 2.923687 2.314215 1.770283 0.000000 16 H 5.435038 4.222473 3.318170 4.891749 4.123180 17 H 5.439839 4.887695 4.127267 4.218073 3.304987 18 H 3.960412 4.199216 4.186773 2.527777 2.517838 19 H 3.942065 2.517309 2.507870 4.194443 4.174238 20 H 3.118332 3.762274 4.361819 4.467722 4.970792 21 H 3.116964 4.454335 4.971625 3.766861 4.362618 22 H 1.099123 2.256529 3.871301 2.282734 3.887426 23 H 1.099241 3.811273 5.397830 3.828270 5.407394 16 17 18 19 20 16 H 0.000000 17 H 2.614700 0.000000 18 H 4.336583 2.484296 0.000000 19 H 2.487560 4.333218 4.823359 0.000000 20 H 3.353635 4.206685 4.266884 2.518853 0.000000 21 H 4.209278 3.364968 2.519360 4.263737 2.456204 22 H 5.648778 5.654218 4.076711 4.051312 3.877348 23 H 6.377110 6.380789 4.818261 4.805784 3.672209 21 22 23 21 H 0.000000 22 H 3.878402 0.000000 23 H 3.667061 1.859343 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.017920 0.682564 0.653275 2 6 0 -2.020687 -0.661411 0.664648 3 6 0 -0.796683 -1.308234 0.041767 4 6 0 -0.790823 1.311141 0.018856 5 6 0 0.418449 0.786377 0.844754 6 6 0 0.416578 -0.774072 0.854960 7 6 0 -0.698338 -0.785439 -1.417011 8 6 0 -0.690409 0.758557 -1.429054 9 8 0 1.679458 1.157842 0.247873 10 8 0 1.672473 -1.158455 0.256061 11 6 0 2.292729 -0.003376 -0.338326 12 1 0 0.232610 1.143710 -1.902022 13 1 0 -1.533271 1.143174 -2.028297 14 1 0 0.215676 -1.188661 -1.888709 15 1 0 -1.550845 -1.170832 -2.002671 16 1 0 -2.795694 1.323844 1.035018 17 1 0 -2.806379 -1.290778 1.052191 18 1 0 -0.823796 -2.414062 0.062585 19 1 0 -0.805433 2.408983 0.010671 20 1 0 0.455786 1.241855 1.852344 21 1 0 0.456715 -1.214283 1.870345 22 1 0 2.112956 -0.007991 -1.422637 23 1 0 3.348854 -0.006698 -0.033497 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9909810 1.1856911 1.0813410 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.0970994901 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\WLT_exercise 2_exo product_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.002740 -0.001393 0.000993 Ang= 0.37 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113561352528 A.U. after 12 cycles NFock= 11 Conv=0.26D-08 -V/T= 0.9970 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000111160 0.001714580 -0.000298537 2 6 -0.000123135 -0.001660844 0.000233827 3 6 0.001066261 -0.003590070 0.000261265 4 6 0.001285373 0.007434729 -0.000077755 5 6 -0.000182763 0.001227907 0.000251874 6 6 -0.000513533 -0.000666854 0.000084044 7 6 -0.000552691 0.000425459 -0.000688564 8 6 0.000618400 -0.000423460 0.000066386 9 8 -0.000249447 0.000055167 0.000160047 10 8 0.000037302 -0.000619485 0.000065721 11 6 -0.000034584 0.000622544 -0.000001943 12 1 -0.000729988 0.000128956 -0.000098045 13 1 -0.000047604 -0.000130957 0.000063143 14 1 -0.000113437 -0.000030351 -0.000127891 15 1 0.000112239 0.000100565 0.000001814 16 1 -0.000258950 0.000077042 0.000133180 17 1 0.000187561 -0.000129972 -0.000151464 18 1 -0.000107188 -0.000187049 -0.000009708 19 1 -0.000603245 -0.004114841 -0.000115087 20 1 -0.000062130 -0.000161635 -0.000058431 21 1 0.000153741 0.000111474 0.000377258 22 1 -0.000017719 -0.000061891 0.000001305 23 1 0.000024377 -0.000121014 -0.000072439 ------------------------------------------------------------------- Cartesian Forces: Max 0.007434729 RMS 0.001203894 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004043995 RMS 0.000508782 Search for a local minimum. Step number 34 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 31 32 33 34 DE= -6.62D-05 DEPred=-6.79D-05 R= 9.75D-01 TightC=F SS= 1.41D+00 RLast= 9.73D-02 DXNew= 4.6470D+00 2.9189D-01 Trust test= 9.75D-01 RLast= 9.73D-02 DXMaxT set to 2.76D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 1 1 1 1 0 ITU= 1 1 1 1 1 1 1 1 1 0 0 1 0 0 Eigenvalues --- 0.00292 0.00362 0.00711 0.01145 0.01813 Eigenvalues --- 0.01980 0.02402 0.02703 0.02938 0.03501 Eigenvalues --- 0.03777 0.03921 0.04217 0.04606 0.04917 Eigenvalues --- 0.04947 0.05278 0.06021 0.06534 0.06630 Eigenvalues --- 0.07042 0.07376 0.07760 0.07940 0.08162 Eigenvalues --- 0.08248 0.09579 0.09645 0.10235 0.10852 Eigenvalues --- 0.11689 0.11834 0.12543 0.15294 0.15410 Eigenvalues --- 0.16494 0.19134 0.19474 0.21912 0.23095 Eigenvalues --- 0.23852 0.24738 0.26848 0.28477 0.29420 Eigenvalues --- 0.31344 0.32429 0.34998 0.35526 0.36536 Eigenvalues --- 0.36841 0.37164 0.37200 0.37328 0.37618 Eigenvalues --- 0.37802 0.38448 0.38968 0.40419 0.43153 Eigenvalues --- 0.48737 0.58031 3.26833 En-DIIS/RFO-DIIS IScMMF= 0 using points: 34 33 32 RFO step: Lambda=-2.87585811D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.92427 0.18724 -0.11150 Iteration 1 RMS(Cart)= 0.00113055 RMS(Int)= 0.00000807 Iteration 2 RMS(Cart)= 0.00000153 RMS(Int)= 0.00000799 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000799 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53984 -0.00284 0.00006 0.00057 0.00063 2.54047 R2 2.86801 -0.00032 -0.00005 -0.00100 -0.00104 2.86697 R3 2.03696 0.00014 -0.00015 0.00066 0.00051 2.03748 R4 2.86874 -0.00048 -0.00027 -0.00062 -0.00089 2.86785 R5 2.03846 -0.00022 0.00006 0.00043 0.00049 2.03895 R6 2.93888 -0.00104 0.00009 -0.00150 -0.00141 2.93747 R7 2.93426 -0.00116 -0.00035 -0.00302 -0.00337 2.93089 R8 2.09071 -0.00017 -0.00009 -0.00072 -0.00081 2.08990 R9 2.93962 -0.00082 -0.00168 -0.00106 -0.00274 2.93687 R10 2.93479 -0.00072 0.00114 0.00205 0.00319 2.93798 R11 2.07486 0.00404 0.00063 0.00131 0.00194 2.07680 R12 2.94889 -0.00197 0.00012 -0.00096 -0.00084 2.94804 R13 2.72828 -0.00015 -0.00008 -0.00052 -0.00060 2.72768 R14 2.09077 0.00014 -0.00008 -0.00039 -0.00047 2.09029 R15 2.72783 -0.00008 0.00006 0.00033 0.00039 2.72822 R16 2.09274 -0.00035 0.00013 -0.00035 -0.00022 2.09252 R17 2.91786 -0.00085 -0.00060 0.00146 0.00086 2.91872 R18 2.08771 -0.00012 0.00003 -0.00051 -0.00048 2.08723 R19 2.08581 -0.00002 0.00001 -0.00011 -0.00011 2.08570 R20 2.09069 -0.00074 0.00016 -0.00058 -0.00043 2.09027 R21 2.08508 0.00012 0.00001 0.00028 0.00028 2.08536 R22 2.71763 -0.00007 0.00006 0.00081 0.00088 2.71851 R23 2.72030 -0.00049 -0.00021 0.00032 0.00011 2.72041 R24 2.07704 -0.00001 -0.00005 -0.00026 -0.00031 2.07674 R25 2.07727 0.00006 0.00000 -0.00007 -0.00007 2.07720 A1 2.00353 -0.00009 -0.00003 -0.00114 -0.00117 2.00236 A2 2.20238 -0.00018 0.00008 -0.00040 -0.00032 2.20206 A3 2.07721 0.00027 -0.00005 0.00152 0.00148 2.07868 A4 2.00527 -0.00019 0.00010 -0.00048 -0.00040 2.00487 A5 2.19934 0.00008 0.00007 0.00058 0.00066 2.19999 A6 2.07840 0.00011 -0.00016 -0.00011 -0.00027 2.07814 A7 1.84224 0.00018 -0.00002 0.00006 0.00004 1.84228 A8 1.86825 0.00032 -0.00028 0.00061 0.00032 1.86857 A9 1.98057 -0.00025 0.00014 -0.00116 -0.00102 1.97955 A10 1.90307 0.00047 -0.00020 0.00162 0.00142 1.90449 A11 1.93113 -0.00030 0.00006 -0.00108 -0.00103 1.93010 A12 1.93452 -0.00034 0.00027 0.00011 0.00039 1.93491 A13 1.84095 0.00003 0.00038 0.00206 0.00245 1.84340 A14 1.86987 0.00030 0.00018 -0.00112 -0.00095 1.86893 A15 1.98939 -0.00048 0.00002 -0.00108 -0.00106 1.98834 A16 1.90149 0.00048 -0.00052 0.00177 0.00125 1.90274 A17 1.93008 -0.00015 0.00053 -0.00212 -0.00160 1.92849 A18 1.92803 -0.00011 -0.00059 0.00069 0.00010 1.92813 A19 1.91758 -0.00022 -0.00026 -0.00143 -0.00170 1.91589 A20 1.95270 -0.00003 -0.00023 0.00000 -0.00023 1.95247 A21 1.95075 0.00006 0.00057 -0.00075 -0.00019 1.95056 A22 1.83489 0.00025 -0.00002 0.00041 0.00037 1.83526 A23 1.98860 0.00000 -0.00025 0.00197 0.00173 1.99033 A24 1.81431 -0.00004 0.00017 -0.00001 0.00016 1.81447 A25 1.91875 -0.00025 0.00045 0.00053 0.00098 1.91973 A26 1.95017 0.00010 -0.00013 -0.00037 -0.00049 1.94968 A27 1.95107 0.00000 0.00000 -0.00055 -0.00055 1.95052 A28 1.83643 0.00012 -0.00014 0.00005 -0.00011 1.83632 A29 1.98608 0.00013 -0.00044 0.00133 0.00090 1.98698 A30 1.81628 -0.00008 0.00022 -0.00105 -0.00083 1.81545 A31 1.92232 -0.00023 0.00013 -0.00029 -0.00017 1.92215 A32 1.90778 0.00001 0.00027 -0.00009 0.00018 1.90796 A33 1.90923 0.00007 0.00000 0.00038 0.00038 1.90962 A34 1.93627 0.00012 -0.00007 -0.00069 -0.00075 1.93552 A35 1.92727 0.00010 -0.00048 0.00120 0.00072 1.92800 A36 1.85982 -0.00005 0.00016 -0.00052 -0.00036 1.85946 A37 1.92644 -0.00064 0.00005 -0.00170 -0.00166 1.92478 A38 1.90566 0.00010 0.00029 0.00099 0.00129 1.90695 A39 1.91020 0.00020 -0.00028 0.00095 0.00067 1.91087 A40 1.93450 0.00029 -0.00021 0.00104 0.00084 1.93533 A41 1.92717 0.00019 0.00009 0.00002 0.00010 1.92728 A42 1.85853 -0.00011 0.00007 -0.00125 -0.00119 1.85735 A43 1.91053 -0.00007 -0.00022 0.00056 0.00030 1.91083 A44 1.90977 0.00010 -0.00018 0.00036 0.00012 1.90990 A45 1.87115 -0.00037 -0.00012 -0.00047 -0.00063 1.87052 A46 1.91321 -0.00001 0.00018 -0.00029 -0.00011 1.91311 A47 1.87457 0.00001 0.00036 -0.00114 -0.00077 1.87380 A48 1.91081 0.00008 -0.00049 0.00102 0.00055 1.91135 A49 1.87240 0.00023 -0.00002 0.00034 0.00034 1.87273 A50 2.01607 0.00003 0.00008 0.00045 0.00052 2.01659 D1 0.00033 0.00003 0.00060 -0.00171 -0.00111 -0.00078 D2 -3.12085 -0.00008 0.00036 -0.00115 -0.00079 -3.12163 D3 3.12896 0.00005 0.00062 -0.00287 -0.00224 3.12671 D4 0.00779 -0.00005 0.00038 -0.00231 -0.00193 0.00586 D5 -1.02769 -0.00028 -0.00062 0.00062 -0.00001 -1.02770 D6 0.99642 0.00042 -0.00095 0.00311 0.00216 0.99858 D7 3.13489 0.00018 -0.00155 0.00248 0.00092 3.13582 D8 2.12586 -0.00030 -0.00064 0.00170 0.00106 2.12692 D9 -2.13321 0.00040 -0.00097 0.00419 0.00322 -2.12999 D10 0.00526 0.00016 -0.00157 0.00355 0.00199 0.00725 D11 1.02517 0.00034 -0.00116 0.00124 0.00008 1.02526 D12 -1.00062 -0.00043 -0.00079 -0.00092 -0.00171 -1.00233 D13 -3.14047 -0.00006 -0.00102 -0.00075 -0.00177 3.14094 D14 -2.13532 0.00044 -0.00094 0.00073 -0.00020 -2.13552 D15 2.12207 -0.00033 -0.00057 -0.00143 -0.00199 2.12008 D16 -0.01778 0.00004 -0.00080 -0.00125 -0.00205 -0.01983 D17 -0.96748 -0.00027 0.00033 -0.00128 -0.00096 -0.96843 D18 -2.99972 -0.00032 0.00030 -0.00144 -0.00114 -3.00086 D19 1.25582 -0.00029 0.00010 0.00047 0.00057 1.25639 D20 1.03441 0.00041 -0.00010 0.00020 0.00009 1.03451 D21 -0.99783 0.00036 -0.00013 0.00004 -0.00009 -0.99792 D22 -3.02548 0.00039 -0.00033 0.00195 0.00162 -3.02385 D23 -3.11679 0.00010 0.00014 0.00072 0.00085 -3.11594 D24 1.13415 0.00005 0.00011 0.00056 0.00067 1.13482 D25 -0.89350 0.00008 -0.00009 0.00247 0.00238 -0.89112 D26 0.95341 0.00027 0.00101 0.00039 0.00140 0.95481 D27 3.08498 0.00027 0.00118 -0.00071 0.00047 3.08545 D28 -1.16793 0.00026 0.00153 -0.00116 0.00036 -1.16757 D29 -1.03158 -0.00033 0.00128 -0.00078 0.00050 -1.03108 D30 1.10000 -0.00032 0.00145 -0.00188 -0.00043 1.09957 D31 3.13027 -0.00034 0.00179 -0.00233 -0.00054 3.12973 D32 3.12168 -0.00004 0.00117 -0.00058 0.00059 3.12227 D33 -1.02993 -0.00004 0.00134 -0.00167 -0.00034 -1.03027 D34 1.00034 -0.00006 0.00169 -0.00213 -0.00045 0.99990 D35 0.97507 0.00022 -0.00009 -0.00012 -0.00020 0.97486 D36 3.00620 0.00037 -0.00043 -0.00052 -0.00095 3.00525 D37 -1.25039 0.00034 0.00000 -0.00102 -0.00101 -1.25141 D38 -1.02731 -0.00037 -0.00026 -0.00068 -0.00093 -1.02824 D39 1.00383 -0.00021 -0.00059 -0.00108 -0.00168 1.00214 D40 3.03041 -0.00024 -0.00016 -0.00158 -0.00174 3.02867 D41 3.13369 -0.00044 0.00048 -0.00135 -0.00086 3.13283 D42 -1.11836 -0.00028 0.00015 -0.00175 -0.00161 -1.11997 D43 0.90823 -0.00032 0.00058 -0.00225 -0.00167 0.90656 D44 -0.94577 -0.00023 0.00112 -0.00327 -0.00215 -0.94792 D45 -3.07641 -0.00024 0.00116 -0.00413 -0.00297 -3.07937 D46 1.17871 -0.00028 0.00107 -0.00372 -0.00265 1.17606 D47 1.03777 0.00020 0.00140 -0.00058 0.00083 1.03860 D48 -1.09286 0.00018 0.00145 -0.00144 0.00001 -1.09285 D49 -3.12094 0.00014 0.00136 -0.00103 0.00033 -3.12061 D50 -3.12198 0.00025 0.00134 -0.00162 -0.00028 -3.12226 D51 1.03057 0.00023 0.00139 -0.00248 -0.00109 1.02947 D52 -0.99750 0.00019 0.00130 -0.00207 -0.00078 -0.99828 D53 -0.00432 -0.00004 0.00009 0.00110 0.00120 -0.00312 D54 2.09813 0.00002 0.00010 0.00096 0.00107 2.09919 D55 -2.20796 0.00006 0.00006 0.00038 0.00044 -2.20752 D56 -2.10825 -0.00003 0.00053 0.00163 0.00215 -2.10610 D57 -0.00581 0.00002 0.00053 0.00149 0.00202 -0.00378 D58 1.97129 0.00006 0.00050 0.00091 0.00140 1.97269 D59 2.19989 -0.00014 0.00045 0.00045 0.00090 2.20079 D60 -1.98085 -0.00008 0.00046 0.00031 0.00077 -1.98008 D61 -0.00375 -0.00004 0.00042 -0.00028 0.00014 -0.00361 D62 -1.87647 0.00007 0.00135 -0.00112 0.00023 -1.87624 D63 0.20415 -0.00006 0.00089 -0.00260 -0.00171 0.20244 D64 2.29888 0.00004 0.00069 -0.00021 0.00047 2.29936 D65 1.88734 -0.00020 -0.00141 0.00057 -0.00084 1.88650 D66 -0.19428 -0.00003 -0.00180 0.00011 -0.00169 -0.19596 D67 -2.28775 -0.00019 -0.00134 -0.00094 -0.00227 -2.29002 D68 -0.00532 0.00003 -0.00122 0.00153 0.00031 -0.00500 D69 2.10824 -0.00008 -0.00096 0.00234 0.00138 2.10962 D70 -2.11972 0.00008 -0.00096 0.00145 0.00050 -2.11923 D71 -2.11995 0.00010 -0.00159 0.00229 0.00070 -2.11925 D72 -0.00640 -0.00001 -0.00133 0.00310 0.00176 -0.00463 D73 2.04883 0.00015 -0.00133 0.00221 0.00088 2.04971 D74 2.10525 0.00003 -0.00145 0.00260 0.00115 2.10640 D75 -2.06438 -0.00008 -0.00119 0.00341 0.00222 -2.06216 D76 -0.00916 0.00008 -0.00119 0.00252 0.00133 -0.00782 D77 -0.32982 0.00015 -0.00205 0.00291 0.00086 -0.32896 D78 1.74283 0.00002 -0.00260 0.00370 0.00109 1.74392 D79 -2.33735 0.00006 -0.00215 0.00330 0.00116 -2.33620 D80 0.32564 -0.00010 0.00242 -0.00191 0.00051 0.32615 D81 -1.74856 0.00008 0.00255 -0.00185 0.00070 -1.74787 D82 2.33462 -0.00017 0.00277 -0.00329 -0.00052 2.33410 Item Value Threshold Converged? Maximum Force 0.004044 0.000450 NO RMS Force 0.000509 0.000300 NO Maximum Displacement 0.006847 0.001800 NO RMS Displacement 0.001131 0.001200 YES Predicted change in Energy=-1.600290D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.432702 -0.231425 0.284497 2 6 0 -3.555463 1.105788 0.220517 3 6 0 -2.245289 1.870090 0.269581 4 6 0 -2.005064 -0.733165 0.393133 5 6 0 -1.275600 -0.196257 -0.869768 6 6 0 -1.417055 1.355717 -0.941095 7 6 0 -1.529961 1.463009 1.584140 8 6 0 -1.383824 -0.072893 1.656157 9 8 0 0.145463 -0.443512 -0.815683 10 8 0 -0.064852 1.860925 -0.916320 11 6 0 0.838900 0.793676 -0.574850 12 1 0 -0.319712 -0.364540 1.734350 13 1 0 -1.881935 -0.465204 2.559343 14 1 0 -0.542310 1.955320 1.630250 15 1 0 -2.107833 1.836570 2.447092 16 1 0 -4.240397 -0.945615 0.277480 17 1 0 -4.481400 1.656152 0.158018 18 1 0 -2.374039 2.967124 0.214692 19 1 0 -1.920389 -1.827399 0.450339 20 1 0 -1.603107 -0.721155 -1.786697 21 1 0 -1.823561 1.724446 -1.902830 22 1 0 1.106648 0.865527 0.488571 23 1 0 1.680987 0.840301 -1.279811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344360 0.000000 3 C 2.413823 1.517603 0.000000 4 C 1.517134 2.411490 2.617234 0.000000 5 C 2.446764 2.842854 2.551118 1.554126 0.000000 6 C 2.843226 2.446343 1.554441 2.547420 1.560038 7 C 2.860175 2.467738 1.550959 2.543109 2.973134 8 C 2.470726 2.857685 2.537696 1.554712 2.531250 9 O 3.749485 4.143777 3.499464 2.483929 1.443426 10 O 4.142741 3.747932 2.482086 3.494052 2.387483 11 C 4.476147 4.476655 3.374011 3.369921 2.353307 12 H 3.436641 3.863113 3.293474 2.185214 2.779114 13 H 2.763052 3.277014 3.290689 2.186191 3.492675 14 H 3.866171 3.433386 2.181473 3.301222 3.378919 15 H 3.272415 2.754507 2.182103 3.291329 3.978260 16 H 1.078187 2.163478 3.450900 2.248382 3.266150 17 H 2.163033 1.078965 2.249090 3.449109 3.842514 18 H 3.369919 2.204623 1.105926 3.722919 3.519886 19 H 2.204932 3.365987 3.716135 1.098995 2.195236 20 H 2.806617 3.343400 3.369752 2.216613 1.106136 21 H 3.346515 2.809061 2.217754 3.368122 2.248683 22 H 4.674468 4.675987 3.506078 3.499668 2.940676 23 H 5.453941 5.453611 4.344735 4.342984 3.159746 6 7 8 9 10 6 C 0.000000 7 C 2.530034 0.000000 8 C 2.964414 1.544519 0.000000 9 O 2.386297 3.492995 2.930199 0.000000 10 O 1.443711 2.925266 3.478071 2.316202 0.000000 11 C 2.353583 3.274254 3.266318 1.438572 1.439579 12 H 3.364737 2.197090 1.106122 2.593317 3.470404 13 H 3.973026 2.189272 1.103525 3.937208 4.559923 14 H 2.781460 1.104514 2.196012 3.494284 2.592662 15 H 3.491161 1.103708 2.189935 4.574037 3.935340 16 H 3.840874 3.854257 3.289742 4.547843 5.170783 17 H 3.269330 3.283614 3.850843 5.173445 4.549948 18 H 2.201884 2.202321 3.507143 4.363714 2.799144 19 H 3.510223 3.502103 2.195493 2.790287 4.349082 20 H 2.250123 4.017270 3.510209 2.019270 3.129044 21 H 1.107313 3.509061 4.011257 3.123938 2.021110 22 H 2.941650 2.917012 2.906259 2.082915 2.082534 23 H 3.158836 4.347432 4.341301 2.054611 2.054691 11 12 13 14 15 11 C 0.000000 12 H 2.831299 0.000000 13 H 4.337152 1.769544 0.000000 14 H 2.849496 2.332840 2.918346 0.000000 15 H 4.347757 2.924083 2.315554 1.769800 0.000000 16 H 5.436070 4.222782 3.316630 4.890937 4.122572 17 H 5.439351 4.887501 4.125983 4.215851 3.302459 18 H 3.958564 4.198763 4.185741 2.526418 2.516472 19 H 3.941411 2.520081 2.510966 4.195266 4.176939 20 H 3.118763 3.764578 4.362490 4.468147 4.972089 21 H 3.117460 4.455839 4.970811 3.765310 4.360642 22 H 1.098961 2.258215 3.871766 2.282574 3.887366 23 H 1.099207 3.813083 5.397950 3.828156 5.407172 16 17 18 19 20 16 H 0.000000 17 H 2.615634 0.000000 18 H 4.335523 2.482504 0.000000 19 H 2.487942 4.333515 4.821698 0.000000 20 H 3.356562 4.209284 4.266531 2.515706 0.000000 21 H 4.209997 3.363906 2.516182 4.261735 2.458262 22 H 5.649397 5.653373 4.075157 4.051699 3.877779 23 H 6.377887 6.380280 4.816654 4.804160 3.671559 21 22 23 21 H 0.000000 22 H 3.878487 0.000000 23 H 3.667659 1.859483 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.017693 0.684444 0.651915 2 6 0 -2.020547 -0.659848 0.665131 3 6 0 -0.796513 -1.306854 0.043646 4 6 0 -0.789423 1.310248 0.018340 5 6 0 0.419308 0.788226 0.844034 6 6 0 0.415747 -0.771760 0.856288 7 6 0 -0.698936 -0.788574 -1.414894 8 6 0 -0.690377 0.755839 -1.430780 9 8 0 1.679448 1.157961 0.245016 10 8 0 1.671783 -1.158189 0.258503 11 6 0 2.292596 -0.004971 -0.339048 12 1 0 0.231391 1.140215 -1.906287 13 1 0 -1.533816 1.139481 -2.030111 14 1 0 0.214870 -1.192477 -1.885822 15 1 0 -1.551191 -1.175807 -1.999601 16 1 0 -2.796812 1.326162 1.030939 17 1 0 -2.806355 -1.289363 1.052923 18 1 0 -0.823485 -2.412185 0.067871 19 1 0 -0.803450 2.409117 0.009385 20 1 0 0.457312 1.246622 1.849999 21 1 0 0.455444 -1.211543 1.871747 22 1 0 2.112699 -0.011657 -1.423164 23 1 0 3.348573 -0.007243 -0.033822 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9916179 1.1859619 1.0816791 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.1276311158 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\WLT_exercise 2_exo product_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000946 -0.000044 0.000123 Ang= 0.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113581016113 A.U. after 10 cycles NFock= 9 Conv=0.80D-08 -V/T= 0.9970 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000229016 0.002257153 -0.000372924 2 6 -0.000619368 -0.002140591 0.000221442 3 6 0.000577834 -0.003159754 -0.000213509 4 6 0.001487303 0.006376791 0.001341692 5 6 -0.000139904 0.001497255 0.000209238 6 6 -0.000045298 -0.000438885 -0.000420812 7 6 -0.000045296 -0.000115757 -0.000025206 8 6 0.000178715 -0.000544849 -0.000437623 9 8 0.000118023 0.000147990 0.000167994 10 8 0.000189331 -0.000666772 0.000104004 11 6 -0.000318188 0.000438088 -0.000181632 12 1 -0.000737285 0.000143789 -0.000273891 13 1 -0.000092077 -0.000115324 -0.000138101 14 1 0.000072450 0.000060080 -0.000068849 15 1 0.000089283 0.000029406 0.000091746 16 1 -0.000084245 0.000143078 0.000082430 17 1 0.000273798 -0.000269093 -0.000123717 18 1 -0.000123972 0.000200851 0.000014630 19 1 -0.000591125 -0.003676496 0.000058245 20 1 -0.000089784 -0.000120445 -0.000257952 21 1 0.000108846 0.000063828 0.000245778 22 1 -0.000021798 -0.000046609 0.000032021 23 1 0.000041772 -0.000063733 -0.000055005 ------------------------------------------------------------------- Cartesian Forces: Max 0.006376791 RMS 0.001106282 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003618056 RMS 0.000479334 Search for a local minimum. Step number 35 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 31 32 33 34 35 DE= -1.97D-05 DEPred=-1.60D-05 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 1.51D-02 DXNew= 4.6470D+00 4.5224D-02 Trust test= 1.23D+00 RLast= 1.51D-02 DXMaxT set to 2.76D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 1 1 1 1 ITU= 0 1 1 1 1 1 1 1 1 1 0 0 1 0 0 Eigenvalues --- 0.00290 0.00370 0.00708 0.01127 0.01785 Eigenvalues --- 0.02004 0.02347 0.02683 0.02920 0.03533 Eigenvalues --- 0.03770 0.03913 0.04218 0.04606 0.04910 Eigenvalues --- 0.04994 0.05262 0.06174 0.06399 0.06630 Eigenvalues --- 0.07069 0.07557 0.07776 0.07884 0.08231 Eigenvalues --- 0.08302 0.09532 0.09719 0.10467 0.10666 Eigenvalues --- 0.11579 0.11951 0.12051 0.15153 0.15608 Eigenvalues --- 0.16921 0.19200 0.19976 0.22906 0.23210 Eigenvalues --- 0.24702 0.26669 0.27123 0.27797 0.29461 Eigenvalues --- 0.30724 0.32233 0.35058 0.36064 0.36367 Eigenvalues --- 0.36872 0.37151 0.37240 0.37339 0.37627 Eigenvalues --- 0.38173 0.38435 0.38747 0.40235 0.43637 Eigenvalues --- 0.48864 0.57353 2.28539 En-DIIS/RFO-DIIS IScMMF= 0 using points: 35 34 33 32 RFO step: Lambda=-2.78057213D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.57689 -0.45418 -0.16930 0.04659 Iteration 1 RMS(Cart)= 0.00244254 RMS(Int)= 0.00000563 Iteration 2 RMS(Cart)= 0.00000564 RMS(Int)= 0.00000239 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000239 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54047 -0.00308 0.00010 -0.00060 -0.00049 2.53998 R2 2.86697 0.00000 -0.00064 0.00010 -0.00054 2.86643 R3 2.03748 -0.00003 0.00046 0.00061 0.00107 2.03855 R4 2.86785 0.00003 -0.00005 0.00136 0.00132 2.86917 R5 2.03895 -0.00037 0.00012 -0.00090 -0.00078 2.03817 R6 2.93747 -0.00051 -0.00066 -0.00030 -0.00097 2.93650 R7 2.93089 -0.00023 -0.00146 0.00128 -0.00018 2.93071 R8 2.08990 0.00021 -0.00041 0.00100 0.00058 2.09048 R9 2.93687 -0.00007 -0.00044 -0.00122 -0.00167 2.93521 R10 2.93798 -0.00153 0.00108 -0.00083 0.00025 2.93823 R11 2.07680 0.00362 0.00105 0.00232 0.00337 2.08017 R12 2.94804 -0.00182 -0.00058 -0.00102 -0.00160 2.94645 R13 2.72768 0.00007 -0.00035 -0.00007 -0.00041 2.72727 R14 2.09029 0.00030 -0.00043 0.00068 0.00026 2.09055 R15 2.72822 -0.00008 0.00015 0.00045 0.00061 2.72882 R16 2.09252 -0.00023 0.00011 -0.00019 -0.00008 2.09244 R17 2.91872 -0.00095 0.00097 -0.00082 0.00015 2.91887 R18 2.08723 0.00009 -0.00038 -0.00017 -0.00056 2.08667 R19 2.08570 0.00003 0.00001 -0.00031 -0.00030 2.08540 R20 2.09027 -0.00077 -0.00010 -0.00079 -0.00090 2.08937 R21 2.08536 -0.00003 0.00023 -0.00003 0.00020 2.08556 R22 2.71851 -0.00026 0.00034 0.00112 0.00146 2.71997 R23 2.72041 -0.00058 0.00017 -0.00133 -0.00116 2.71925 R24 2.07674 0.00002 -0.00011 -0.00018 -0.00029 2.07645 R25 2.07720 0.00006 -0.00011 0.00021 0.00010 2.07730 A1 2.00236 0.00007 -0.00060 0.00073 0.00013 2.00249 A2 2.20206 -0.00020 -0.00007 -0.00126 -0.00133 2.20072 A3 2.07868 0.00012 0.00067 0.00047 0.00113 2.07981 A4 2.00487 -0.00023 -0.00029 -0.00169 -0.00198 2.00289 A5 2.19999 0.00002 0.00060 0.00058 0.00118 2.20117 A6 2.07814 0.00021 -0.00033 0.00111 0.00078 2.07892 A7 1.84228 0.00028 0.00032 0.00114 0.00146 1.84374 A8 1.86857 0.00016 -0.00034 0.00061 0.00028 1.86884 A9 1.97955 -0.00020 -0.00089 -0.00081 -0.00170 1.97785 A10 1.90449 0.00034 0.00127 -0.00003 0.00124 1.90574 A11 1.93010 -0.00033 -0.00081 -0.00019 -0.00101 1.92909 A12 1.93491 -0.00020 0.00053 -0.00060 -0.00007 1.93484 A13 1.84340 -0.00010 0.00177 0.00116 0.00293 1.84634 A14 1.86893 0.00038 -0.00114 -0.00097 -0.00212 1.86681 A15 1.98834 -0.00042 -0.00057 -0.00006 -0.00064 1.98770 A16 1.90274 0.00043 0.00109 0.00019 0.00129 1.90403 A17 1.92849 -0.00002 -0.00170 0.00081 -0.00089 1.92760 A18 1.92813 -0.00021 0.00068 -0.00108 -0.00040 1.92773 A19 1.91589 -0.00009 -0.00116 0.00093 -0.00023 1.91565 A20 1.95247 -0.00003 0.00009 -0.00167 -0.00158 1.95088 A21 1.95056 0.00009 -0.00052 -0.00132 -0.00183 1.94873 A22 1.83526 0.00019 0.00004 0.00012 0.00016 1.83543 A23 1.99033 -0.00011 0.00177 0.00125 0.00302 1.99334 A24 1.81447 -0.00004 -0.00011 0.00066 0.00054 1.81501 A25 1.91973 -0.00043 0.00060 -0.00127 -0.00067 1.91906 A26 1.94968 0.00021 0.00030 -0.00022 0.00007 1.94976 A27 1.95052 0.00006 -0.00040 0.00063 0.00022 1.95074 A28 1.83632 0.00011 -0.00003 0.00008 0.00005 1.83638 A29 1.98698 0.00018 0.00049 0.00110 0.00158 1.98856 A30 1.81545 -0.00009 -0.00100 -0.00029 -0.00129 1.81416 A31 1.92215 -0.00040 -0.00056 -0.00063 -0.00119 1.92096 A32 1.90796 0.00007 0.00035 -0.00007 0.00028 1.90824 A33 1.90962 0.00019 0.00010 0.00096 0.00106 1.91068 A34 1.93552 0.00023 -0.00041 -0.00048 -0.00089 1.93462 A35 1.92800 0.00001 0.00086 0.00075 0.00160 1.92960 A36 1.85946 -0.00008 -0.00032 -0.00051 -0.00082 1.85864 A37 1.92478 -0.00029 -0.00066 -0.00002 -0.00068 1.92409 A38 1.90695 -0.00006 0.00042 -0.00070 -0.00028 1.90667 A39 1.91087 0.00002 0.00098 0.00035 0.00133 1.91220 A40 1.93533 0.00023 0.00041 -0.00050 -0.00009 1.93525 A41 1.92728 0.00011 0.00000 0.00069 0.00069 1.92797 A42 1.85735 0.00002 -0.00113 0.00017 -0.00096 1.85639 A43 1.91083 -0.00012 0.00023 0.00018 0.00042 1.91124 A44 1.90990 0.00008 -0.00006 0.00026 0.00021 1.91011 A45 1.87052 -0.00022 -0.00063 -0.00015 -0.00076 1.86976 A46 1.91311 -0.00004 -0.00001 -0.00086 -0.00087 1.91224 A47 1.87380 0.00004 -0.00068 0.00005 -0.00063 1.87317 A48 1.91135 0.00003 0.00090 0.00022 0.00112 1.91247 A49 1.87273 0.00015 -0.00002 0.00069 0.00066 1.87340 A50 2.01659 0.00002 0.00033 0.00005 0.00038 2.01697 D1 -0.00078 0.00014 -0.00160 0.00004 -0.00156 -0.00234 D2 -3.12163 0.00007 -0.00007 -0.00005 -0.00012 -3.12175 D3 3.12671 0.00010 -0.00155 -0.00573 -0.00728 3.11944 D4 0.00586 0.00003 -0.00001 -0.00583 -0.00584 0.00002 D5 -1.02770 -0.00025 0.00084 0.00113 0.00197 -1.02573 D6 0.99858 0.00036 0.00241 0.00146 0.00387 1.00245 D7 3.13582 0.00010 0.00208 -0.00064 0.00143 3.13725 D8 2.12692 -0.00022 0.00080 0.00648 0.00728 2.13420 D9 -2.12999 0.00040 0.00237 0.00681 0.00918 -2.12081 D10 0.00725 0.00013 0.00204 0.00470 0.00675 0.01399 D11 1.02526 0.00037 0.00061 0.00051 0.00112 1.02637 D12 -1.00233 -0.00023 -0.00085 -0.00028 -0.00113 -1.00346 D13 3.14094 0.00004 -0.00071 0.00056 -0.00015 3.14080 D14 -2.13552 0.00043 -0.00081 0.00060 -0.00021 -2.13573 D15 2.12008 -0.00016 -0.00226 -0.00020 -0.00246 2.11762 D16 -0.01983 0.00010 -0.00212 0.00065 -0.00147 -0.02131 D17 -0.96843 -0.00020 -0.00007 -0.00199 -0.00206 -0.97049 D18 -3.00086 -0.00020 -0.00059 -0.00116 -0.00175 -3.00261 D19 1.25639 -0.00026 0.00072 -0.00105 -0.00033 1.25606 D20 1.03451 0.00029 0.00030 -0.00071 -0.00041 1.03410 D21 -0.99792 0.00030 -0.00022 0.00012 -0.00011 -0.99802 D22 -3.02385 0.00023 0.00109 0.00023 0.00132 -3.02253 D23 -3.11594 0.00005 0.00127 -0.00161 -0.00033 -3.11627 D24 1.13482 0.00006 0.00075 -0.00078 -0.00002 1.13480 D25 -0.89112 0.00000 0.00207 -0.00067 0.00140 -0.88971 D26 0.95481 0.00015 0.00140 -0.00115 0.00025 0.95505 D27 3.08545 0.00022 0.00076 -0.00220 -0.00144 3.08401 D28 -1.16757 0.00026 0.00063 -0.00231 -0.00168 -1.16925 D29 -1.03108 -0.00043 0.00058 -0.00278 -0.00221 -1.03328 D30 1.09957 -0.00036 -0.00007 -0.00383 -0.00390 1.09567 D31 3.12973 -0.00032 -0.00020 -0.00393 -0.00413 3.12560 D32 3.12227 -0.00012 0.00041 -0.00213 -0.00173 3.12055 D33 -1.03027 -0.00005 -0.00024 -0.00318 -0.00342 -1.03369 D34 0.99990 0.00000 -0.00037 -0.00328 -0.00365 0.99625 D35 0.97486 0.00017 0.00002 -0.00206 -0.00204 0.97283 D36 3.00525 0.00033 -0.00059 -0.00234 -0.00293 3.00232 D37 -1.25141 0.00033 -0.00101 -0.00343 -0.00444 -1.25585 D38 -1.02824 -0.00041 -0.00006 -0.00163 -0.00169 -1.02993 D39 1.00214 -0.00025 -0.00068 -0.00190 -0.00258 0.99956 D40 3.02867 -0.00026 -0.00109 -0.00300 -0.00409 3.02458 D41 3.13283 -0.00041 -0.00054 -0.00093 -0.00147 3.13136 D42 -1.11997 -0.00025 -0.00116 -0.00121 -0.00236 -1.12233 D43 0.90656 -0.00026 -0.00157 -0.00230 -0.00387 0.90269 D44 -0.94792 -0.00012 -0.00148 -0.00301 -0.00449 -0.95241 D45 -3.07937 -0.00017 -0.00184 -0.00192 -0.00376 -3.08313 D46 1.17606 -0.00017 -0.00127 -0.00193 -0.00319 1.17286 D47 1.03860 0.00016 0.00052 -0.00205 -0.00153 1.03707 D48 -1.09285 0.00011 0.00017 -0.00096 -0.00080 -1.09365 D49 -3.12061 0.00011 0.00074 -0.00097 -0.00023 -3.12084 D50 -3.12226 0.00027 -0.00044 -0.00160 -0.00205 -3.12431 D51 1.02947 0.00022 -0.00080 -0.00052 -0.00132 1.02816 D52 -0.99828 0.00023 -0.00023 -0.00052 -0.00075 -0.99904 D53 -0.00312 -0.00010 0.00014 0.00213 0.00227 -0.00085 D54 2.09919 -0.00002 0.00079 0.00124 0.00204 2.10123 D55 -2.20752 0.00003 -0.00018 0.00147 0.00129 -2.20622 D56 -2.10610 -0.00013 0.00062 0.00356 0.00418 -2.10192 D57 -0.00378 -0.00005 0.00127 0.00267 0.00394 0.00016 D58 1.97269 0.00000 0.00030 0.00290 0.00320 1.97589 D59 2.20079 -0.00014 -0.00013 0.00209 0.00196 2.20275 D60 -1.98008 -0.00006 0.00052 0.00120 0.00173 -1.97836 D61 -0.00361 -0.00001 -0.00045 0.00143 0.00098 -0.00262 D62 -1.87624 0.00000 0.00096 -0.00334 -0.00238 -1.87862 D63 0.20244 -0.00001 -0.00036 -0.00305 -0.00341 0.19904 D64 2.29936 -0.00007 0.00160 -0.00128 0.00032 2.29967 D65 1.88650 -0.00029 -0.00088 -0.00316 -0.00404 1.88246 D66 -0.19596 0.00005 -0.00174 -0.00157 -0.00331 -0.19927 D67 -2.29002 -0.00016 -0.00181 -0.00271 -0.00453 -2.29454 D68 -0.00500 0.00003 -0.00031 0.00319 0.00288 -0.00212 D69 2.10962 -0.00010 0.00005 0.00197 0.00202 2.11164 D70 -2.11923 0.00013 -0.00110 0.00231 0.00121 -2.11802 D71 -2.11925 0.00006 -0.00010 0.00401 0.00391 -2.11534 D72 -0.00463 -0.00007 0.00025 0.00280 0.00305 -0.00158 D73 2.04971 0.00016 -0.00090 0.00314 0.00224 2.05195 D74 2.10640 0.00001 0.00002 0.00447 0.00448 2.11089 D75 -2.06216 -0.00012 0.00037 0.00325 0.00362 -2.05854 D76 -0.00782 0.00011 -0.00078 0.00359 0.00281 -0.00501 D77 -0.32896 0.00012 -0.00060 0.00220 0.00160 -0.32736 D78 1.74392 0.00001 0.00011 0.00191 0.00202 1.74594 D79 -2.33620 0.00003 0.00006 0.00145 0.00151 -2.33468 D80 0.32615 -0.00011 0.00143 -0.00036 0.00107 0.32721 D81 -1.74787 0.00005 0.00130 0.00063 0.00193 -1.74594 D82 2.33410 -0.00010 0.00032 -0.00004 0.00029 2.33438 Item Value Threshold Converged? Maximum Force 0.003618 0.000450 NO RMS Force 0.000479 0.000300 NO Maximum Displacement 0.014719 0.001800 NO RMS Displacement 0.002443 0.001200 NO Predicted change in Energy=-1.656564D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.433013 -0.231063 0.285099 2 6 0 -3.556399 1.105818 0.220818 3 6 0 -2.244414 1.868471 0.268691 4 6 0 -2.005259 -0.732314 0.390457 5 6 0 -1.274821 -0.195671 -0.870909 6 6 0 -1.417185 1.355356 -0.942548 7 6 0 -1.529127 1.462097 1.583379 8 6 0 -1.385674 -0.074130 1.655544 9 8 0 0.145998 -0.442009 -0.812269 10 8 0 -0.064998 1.861572 -0.918874 11 6 0 0.839091 0.796679 -0.573547 12 1 0 -0.322606 -0.367351 1.735339 13 1 0 -1.884977 -0.466311 2.558257 14 1 0 -0.540343 1.951605 1.627968 15 1 0 -2.104288 1.838572 2.446672 16 1 0 -4.242041 -0.944630 0.285269 17 1 0 -4.481681 1.656687 0.160227 18 1 0 -2.373422 2.965767 0.213422 19 1 0 -1.920655 -1.828400 0.446569 20 1 0 -1.600308 -0.723904 -1.786804 21 1 0 -1.823769 1.725243 -1.903756 22 1 0 1.105477 0.870205 0.489943 23 1 0 1.681920 0.841189 -1.277843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344101 0.000000 3 C 2.412691 1.518301 0.000000 4 C 1.516850 2.411129 2.614595 0.000000 5 C 2.448551 2.844528 2.549408 1.553245 0.000000 6 C 2.843836 2.447841 1.553929 2.545800 1.559193 7 C 2.859563 2.468470 1.550864 2.542676 2.972607 8 C 2.468673 2.857056 2.536631 1.554843 2.531803 9 O 3.749405 4.143765 3.495836 2.481680 1.443207 10 O 4.143935 3.749660 2.481978 3.493882 2.387095 11 C 4.477097 4.477378 3.371366 3.370082 2.354104 12 H 3.434589 3.862825 3.292917 2.184771 2.780056 13 H 2.760255 3.275495 3.289759 2.187369 3.493525 14 H 3.864566 3.433951 2.181376 3.298610 3.375594 15 H 3.274339 2.756806 2.182688 3.293520 3.979007 16 H 1.078752 2.163007 3.450265 2.249296 3.271404 17 H 2.163076 1.078551 2.249884 3.448622 3.844271 18 H 3.368619 2.204291 1.106235 3.720576 3.518151 19 H 2.205626 3.366936 3.715282 1.100778 2.195144 20 H 2.809711 3.347345 3.370511 2.214615 1.106271 21 H 3.347818 2.810606 2.217427 3.366888 2.249006 22 H 4.674681 4.675578 3.502464 3.500663 2.941738 23 H 5.454818 5.454906 4.343175 4.342168 3.159586 6 7 8 9 10 6 C 0.000000 7 C 2.530658 0.000000 8 C 2.965553 1.544597 0.000000 9 O 2.385589 3.488667 2.927705 0.000000 10 O 1.444031 2.926521 3.481201 2.315679 0.000000 11 C 2.353521 3.271631 3.267528 1.439345 1.438966 12 H 3.367031 2.196739 1.105648 2.591423 3.475530 13 H 3.974033 2.189925 1.103630 3.935213 4.563092 14 H 2.780632 1.104219 2.195210 3.486432 2.592385 15 H 3.491764 1.103548 2.191054 4.570069 3.935242 16 H 3.844123 3.851925 3.285462 4.551055 5.174208 17 H 3.270787 3.283413 3.849280 5.173556 4.551211 18 H 2.200927 2.202417 3.506613 4.360328 2.798243 19 H 3.509904 3.503284 2.196654 2.788873 4.350149 20 H 2.251582 4.017686 3.509706 2.019596 3.129723 21 H 1.107271 3.509440 4.012268 3.125429 2.020360 22 H 2.941296 2.913259 2.907959 2.082849 2.082687 23 H 3.159310 4.345450 4.341969 2.054851 2.054692 11 12 13 14 15 11 C 0.000000 12 H 2.834689 0.000000 13 H 4.338650 1.768612 0.000000 14 H 2.843125 2.331629 2.918868 0.000000 15 H 4.344047 2.923436 2.317980 1.768892 0.000000 16 H 5.439451 4.218758 3.309233 4.888107 4.121634 17 H 5.439545 4.886267 4.123171 4.216086 3.303469 18 H 3.955313 4.199018 4.185211 2.527774 2.516030 19 H 3.943080 2.519792 2.513123 4.193972 4.181006 20 H 3.120069 3.763660 4.361989 4.465707 4.974193 21 H 3.118094 4.458189 4.971541 3.764504 4.360935 22 H 1.098807 2.263179 3.873888 2.274478 3.881896 23 H 1.099260 3.815489 5.398886 3.822984 5.403901 16 17 18 19 20 16 H 0.000000 17 H 2.615323 0.000000 18 H 4.334525 2.482192 0.000000 19 H 2.489156 4.334360 4.821140 0.000000 20 H 3.364663 4.214315 4.267585 2.512068 0.000000 21 H 4.215222 3.365890 2.514649 4.261666 2.462100 22 H 5.650793 5.651866 4.070698 4.054852 3.878921 23 H 6.381675 6.381461 4.814924 4.804045 3.671727 21 22 23 21 H 0.000000 22 H 3.878320 0.000000 23 H 3.669219 1.859622 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.019347 0.679746 0.652787 2 6 0 -2.020961 -0.664319 0.662438 3 6 0 -0.793907 -1.306108 0.039796 4 6 0 -0.790250 1.308438 0.024378 5 6 0 0.419179 0.785848 0.847027 6 6 0 0.416841 -0.773321 0.855224 7 6 0 -0.696645 -0.783945 -1.417278 8 6 0 -0.692583 0.760613 -1.427478 9 8 0 1.677008 1.158277 0.245352 10 8 0 1.674023 -1.157369 0.257539 11 6 0 2.292427 -0.003690 -0.340145 12 1 0 0.227121 1.149159 -1.902488 13 1 0 -1.537239 1.144757 -2.024963 14 1 0 0.219271 -1.182412 -1.888045 15 1 0 -1.545726 -1.173121 -2.005005 16 1 0 -2.803461 1.318870 1.027477 17 1 0 -2.806207 -1.296386 1.046044 18 1 0 -0.819540 -2.411842 0.061062 19 1 0 -0.805418 2.409103 0.019947 20 1 0 0.457543 1.244751 1.852896 21 1 0 0.456618 -1.217297 1.868808 22 1 0 2.111664 -0.009071 -1.423969 23 1 0 3.348598 -0.003352 -0.035388 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9928584 1.1858733 1.0817612 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.1467331254 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\WLT_exercise 2_exo product_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001463 0.000039 -0.000556 Ang= -0.18 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113603912633 A.U. after 11 cycles NFock= 10 Conv=0.29D-08 -V/T= 0.9970 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000707124 0.001855628 -0.000319289 2 6 0.000080437 -0.001894369 0.000237808 3 6 -0.000042280 -0.002485238 -0.000173914 4 6 0.001206276 0.005143987 0.002122546 5 6 -0.000132104 0.001188526 0.000175630 6 6 0.000048374 -0.000224146 -0.000567914 7 6 -0.000045376 -0.000309935 -0.000172473 8 6 0.000192680 -0.000515043 -0.000396462 9 8 0.000559731 0.000262351 0.000086458 10 8 0.000060937 -0.000456742 0.000107341 11 6 -0.000472130 -0.000120776 -0.000314716 12 1 -0.000476087 0.000098010 -0.000267591 13 1 -0.000164869 -0.000078930 -0.000273225 14 1 0.000210124 0.000202363 -0.000078128 15 1 -0.000015687 -0.000062913 0.000080660 16 1 0.000199862 0.000201175 -0.000137356 17 1 0.000179518 -0.000177432 -0.000123247 18 1 -0.000074473 0.000147016 0.000077955 19 1 -0.000649845 -0.002868426 0.000048571 20 1 -0.000017928 0.000119519 -0.000365577 21 1 0.000044284 -0.000000473 0.000200455 22 1 -0.000001012 -0.000007677 0.000077107 23 1 0.000016692 -0.000016473 -0.000024640 ------------------------------------------------------------------- Cartesian Forces: Max 0.005143987 RMS 0.000926886 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002808731 RMS 0.000407551 Search for a local minimum. Step number 36 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 31 32 33 34 35 36 DE= -2.29D-05 DEPred=-1.66D-05 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 2.90D-02 DXNew= 4.6470D+00 8.6994D-02 Trust test= 1.38D+00 RLast= 2.90D-02 DXMaxT set to 2.76D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 1 1 1 ITU= 1 0 1 1 1 1 1 1 1 1 1 0 0 1 0 0 Eigenvalues --- 0.00299 0.00355 0.00716 0.01211 0.01874 Eigenvalues --- 0.02044 0.02205 0.02662 0.02891 0.03523 Eigenvalues --- 0.03764 0.03953 0.04227 0.04565 0.04958 Eigenvalues --- 0.04998 0.05400 0.06219 0.06503 0.06765 Eigenvalues --- 0.07094 0.07343 0.07775 0.07904 0.08229 Eigenvalues --- 0.08249 0.09281 0.09716 0.10191 0.10492 Eigenvalues --- 0.11328 0.11905 0.12174 0.15133 0.15609 Eigenvalues --- 0.17023 0.19368 0.20187 0.22820 0.23271 Eigenvalues --- 0.24888 0.26268 0.27109 0.27805 0.29430 Eigenvalues --- 0.30673 0.32706 0.35044 0.35888 0.36260 Eigenvalues --- 0.36883 0.37124 0.37248 0.37377 0.37641 Eigenvalues --- 0.37863 0.38404 0.38710 0.40344 0.43558 Eigenvalues --- 0.48903 0.56880 1.63585 En-DIIS/RFO-DIIS IScMMF= 0 using points: 36 35 34 33 32 RFO step: Lambda=-2.40426367D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.41987 0.02470 -0.38554 -0.16441 0.10538 Iteration 1 RMS(Cart)= 0.00180749 RMS(Int)= 0.00000772 Iteration 2 RMS(Cart)= 0.00000302 RMS(Int)= 0.00000722 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000722 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53998 -0.00267 0.00005 -0.00075 -0.00070 2.53928 R2 2.86643 0.00005 -0.00064 0.00031 -0.00033 2.86610 R3 2.03855 -0.00028 0.00081 -0.00019 0.00062 2.03916 R4 2.86917 -0.00029 0.00037 0.00095 0.00132 2.87049 R5 2.03817 -0.00024 -0.00014 -0.00026 -0.00040 2.03776 R6 2.93650 -0.00034 -0.00114 -0.00057 -0.00171 2.93479 R7 2.93071 -0.00019 -0.00129 -0.00041 -0.00169 2.92902 R8 2.09048 0.00015 -0.00003 0.00037 0.00034 2.09082 R9 2.93521 0.00039 -0.00039 -0.00021 -0.00060 2.93461 R10 2.93823 -0.00153 0.00049 -0.00100 -0.00052 2.93771 R11 2.08017 0.00281 0.00166 0.00138 0.00304 2.08321 R12 2.94645 -0.00149 -0.00116 -0.00109 -0.00225 2.94420 R13 2.72727 0.00029 -0.00036 0.00038 0.00002 2.72728 R14 2.09055 0.00025 0.00000 0.00029 0.00030 2.09084 R15 2.72882 -0.00015 0.00038 0.00016 0.00054 2.72936 R16 2.09244 -0.00019 -0.00030 0.00000 -0.00030 2.09214 R17 2.91887 -0.00078 0.00098 -0.00056 0.00041 2.91928 R18 2.08667 0.00027 -0.00046 0.00040 -0.00006 2.08662 R19 2.08540 0.00005 -0.00019 -0.00004 -0.00023 2.08517 R20 2.08937 -0.00050 -0.00074 -0.00004 -0.00078 2.08859 R21 2.08556 -0.00012 0.00019 -0.00021 -0.00001 2.08555 R22 2.71997 -0.00055 0.00096 -0.00066 0.00030 2.72027 R23 2.71925 -0.00034 -0.00025 -0.00053 -0.00077 2.71849 R24 2.07645 0.00007 -0.00022 0.00000 -0.00022 2.07622 R25 2.07730 0.00003 0.00002 0.00005 0.00008 2.07738 A1 2.00249 -0.00003 -0.00045 -0.00021 -0.00066 2.00182 A2 2.20072 -0.00001 -0.00080 0.00032 -0.00048 2.20024 A3 2.07981 0.00004 0.00120 -0.00004 0.00116 2.08097 A4 2.00289 -0.00001 -0.00110 -0.00063 -0.00172 2.00117 A5 2.20117 -0.00006 0.00069 0.00047 0.00115 2.20232 A6 2.07892 0.00007 0.00039 0.00015 0.00054 2.07946 A7 1.84374 0.00022 0.00061 -0.00036 0.00024 1.84398 A8 1.86884 0.00013 0.00061 0.00020 0.00081 1.86966 A9 1.97785 -0.00014 -0.00126 -0.00020 -0.00147 1.97638 A10 1.90574 0.00025 0.00129 0.00069 0.00198 1.90772 A11 1.92909 -0.00027 -0.00091 0.00019 -0.00072 1.92837 A12 1.93484 -0.00014 -0.00017 -0.00047 -0.00065 1.93419 A13 1.84634 -0.00022 0.00189 -0.00074 0.00114 1.84748 A14 1.86681 0.00046 -0.00141 0.00088 -0.00054 1.86627 A15 1.98770 -0.00040 -0.00076 -0.00255 -0.00331 1.98439 A16 1.90403 0.00034 0.00157 0.00122 0.00279 1.90682 A17 1.92760 0.00002 -0.00150 -0.00032 -0.00182 1.92577 A18 1.92773 -0.00016 0.00038 0.00159 0.00197 1.92970 A19 1.91565 -0.00012 -0.00057 -0.00023 -0.00079 1.91486 A20 1.95088 0.00003 -0.00057 -0.00069 -0.00126 1.94962 A21 1.94873 0.00022 -0.00136 0.00105 -0.00032 1.94841 A22 1.83543 0.00021 0.00028 0.00043 0.00072 1.83615 A23 1.99334 -0.00025 0.00217 -0.00049 0.00168 1.99502 A24 1.81501 -0.00009 0.00016 -0.00015 0.00000 1.81501 A25 1.91906 -0.00039 -0.00031 -0.00016 -0.00046 1.91860 A26 1.94976 0.00023 -0.00014 0.00043 0.00028 1.95004 A27 1.95074 0.00004 -0.00014 -0.00007 -0.00021 1.95053 A28 1.83638 0.00004 0.00011 -0.00008 0.00005 1.83643 A29 1.98856 0.00017 0.00151 0.00023 0.00174 1.99030 A30 1.81416 -0.00005 -0.00106 -0.00035 -0.00141 1.81275 A31 1.92096 -0.00025 -0.00064 0.00026 -0.00037 1.92059 A32 1.90824 -0.00001 -0.00010 -0.00013 -0.00024 1.90800 A33 1.91068 0.00013 0.00064 0.00058 0.00122 1.91190 A34 1.93462 0.00026 -0.00064 0.00022 -0.00042 1.93420 A35 1.92960 -0.00010 0.00141 -0.00077 0.00064 1.93024 A36 1.85864 -0.00003 -0.00065 -0.00017 -0.00082 1.85782 A37 1.92409 -0.00029 -0.00111 -0.00076 -0.00186 1.92223 A38 1.90667 -0.00003 0.00021 0.00067 0.00088 1.90755 A39 1.91220 -0.00006 0.00105 -0.00067 0.00039 1.91258 A40 1.93525 0.00025 0.00056 0.00022 0.00077 1.93602 A41 1.92797 0.00008 0.00026 0.00013 0.00038 1.92835 A42 1.85639 0.00006 -0.00093 0.00044 -0.00049 1.85590 A43 1.91124 -0.00021 0.00052 -0.00054 0.00002 1.91126 A44 1.91011 0.00004 0.00034 -0.00010 0.00030 1.91040 A45 1.86976 -0.00006 -0.00044 0.00059 0.00019 1.86994 A46 1.91224 -0.00004 -0.00060 -0.00062 -0.00123 1.91101 A47 1.87317 0.00003 -0.00094 0.00021 -0.00073 1.87244 A48 1.91247 -0.00002 0.00112 -0.00023 0.00088 1.91336 A49 1.87340 0.00006 0.00047 -0.00006 0.00041 1.87380 A50 2.01697 0.00001 0.00031 0.00017 0.00047 2.01745 D1 -0.00234 0.00021 -0.00162 -0.00079 -0.00240 -0.00475 D2 -3.12175 0.00015 -0.00081 -0.00048 -0.00130 -3.12305 D3 3.11944 0.00017 -0.00464 0.00333 -0.00130 3.11813 D4 0.00002 0.00012 -0.00384 0.00364 -0.00020 -0.00018 D5 -1.02573 -0.00029 0.00133 -0.00051 0.00082 -1.02491 D6 1.00245 0.00020 0.00337 0.00093 0.00431 1.00676 D7 3.13725 0.00007 0.00235 0.00194 0.00430 3.14155 D8 2.13420 -0.00026 0.00414 -0.00432 -0.00018 2.13402 D9 -2.12081 0.00023 0.00619 -0.00288 0.00331 -2.11750 D10 0.01399 0.00010 0.00517 -0.00188 0.00329 0.01729 D11 1.02637 0.00037 0.00159 0.00126 0.00285 1.02923 D12 -1.00346 -0.00008 -0.00046 0.00055 0.00009 -1.00337 D13 3.14080 0.00010 0.00013 0.00114 0.00127 -3.14112 D14 -2.13573 0.00042 0.00086 0.00099 0.00184 -2.13388 D15 2.11762 -0.00003 -0.00119 0.00027 -0.00092 2.11670 D16 -0.02131 0.00015 -0.00060 0.00086 0.00026 -0.02105 D17 -0.97049 -0.00018 -0.00169 -0.00003 -0.00172 -0.97221 D18 -3.00261 -0.00012 -0.00155 -0.00010 -0.00166 -3.00427 D19 1.25606 -0.00023 -0.00004 0.00010 0.00006 1.25612 D20 1.03410 0.00020 -0.00006 0.00034 0.00028 1.03438 D21 -0.99802 0.00025 0.00007 0.00027 0.00034 -0.99768 D22 -3.02253 0.00015 0.00158 0.00047 0.00206 -3.02047 D23 -3.11627 0.00002 -0.00001 0.00033 0.00032 -3.11595 D24 1.13480 0.00007 0.00013 0.00026 0.00038 1.13518 D25 -0.88971 -0.00004 0.00164 0.00046 0.00210 -0.88762 D26 0.95505 0.00002 -0.00037 0.00092 0.00055 0.95560 D27 3.08401 0.00018 -0.00165 0.00128 -0.00037 3.08364 D28 -1.16925 0.00022 -0.00213 0.00133 -0.00080 -1.17004 D29 -1.03328 -0.00042 -0.00203 0.00090 -0.00113 -1.03442 D30 1.09567 -0.00026 -0.00330 0.00126 -0.00205 1.09362 D31 3.12560 -0.00022 -0.00379 0.00131 -0.00248 3.12312 D32 3.12055 -0.00016 -0.00165 0.00051 -0.00114 3.11941 D33 -1.03369 0.00000 -0.00292 0.00087 -0.00205 -1.03574 D34 0.99625 0.00004 -0.00341 0.00092 -0.00248 0.99376 D35 0.97283 0.00017 -0.00087 0.00190 0.00103 0.97386 D36 3.00232 0.00037 -0.00122 0.00188 0.00067 3.00299 D37 -1.25585 0.00041 -0.00226 0.00193 -0.00033 -1.25618 D38 -1.02993 -0.00041 -0.00093 0.00070 -0.00024 -1.03018 D39 0.99956 -0.00021 -0.00128 0.00068 -0.00060 0.99896 D40 3.02458 -0.00016 -0.00232 0.00072 -0.00160 3.02298 D41 3.13136 -0.00044 -0.00148 -0.00186 -0.00334 3.12802 D42 -1.12233 -0.00024 -0.00182 -0.00188 -0.00370 -1.12603 D43 0.90269 -0.00020 -0.00286 -0.00184 -0.00470 0.89798 D44 -0.95241 0.00002 -0.00393 0.00029 -0.00364 -0.95605 D45 -3.08313 -0.00008 -0.00404 0.00006 -0.00398 -3.08711 D46 1.17286 -0.00010 -0.00363 -0.00048 -0.00411 1.16875 D47 1.03707 0.00016 -0.00168 0.00046 -0.00122 1.03585 D48 -1.09365 0.00006 -0.00180 0.00024 -0.00157 -1.09522 D49 -3.12084 0.00004 -0.00139 -0.00030 -0.00169 -3.12254 D50 -3.12431 0.00031 -0.00229 0.00187 -0.00041 -3.12472 D51 1.02816 0.00021 -0.00241 0.00164 -0.00076 1.02740 D52 -0.99904 0.00019 -0.00199 0.00110 -0.00089 -0.99992 D53 -0.00085 -0.00010 0.00147 -0.00140 0.00007 -0.00078 D54 2.10123 0.00000 0.00120 -0.00102 0.00018 2.10141 D55 -2.20622 0.00004 0.00074 -0.00137 -0.00063 -2.20685 D56 -2.10192 -0.00019 0.00227 -0.00071 0.00156 -2.10036 D57 0.00016 -0.00009 0.00201 -0.00033 0.00168 0.00184 D58 1.97589 -0.00005 0.00154 -0.00068 0.00086 1.97676 D59 2.20275 -0.00009 0.00086 -0.00056 0.00030 2.20305 D60 -1.97836 0.00001 0.00059 -0.00018 0.00041 -1.97794 D61 -0.00262 0.00005 0.00013 -0.00053 -0.00040 -0.00302 D62 -1.87862 0.00004 -0.00236 0.00009 -0.00227 -1.88089 D63 0.19904 0.00004 -0.00317 -0.00028 -0.00345 0.19558 D64 2.29967 -0.00018 -0.00053 -0.00071 -0.00123 2.29844 D65 1.88246 -0.00021 -0.00061 0.00080 0.00020 1.88266 D66 -0.19927 0.00010 -0.00023 0.00081 0.00057 -0.19870 D67 -2.29454 -0.00008 -0.00150 0.00074 -0.00076 -2.29531 D68 -0.00212 -0.00001 0.00264 -0.00110 0.00154 -0.00058 D69 2.11164 -0.00008 0.00252 -0.00061 0.00191 2.11355 D70 -2.11802 0.00020 0.00188 0.00015 0.00203 -2.11599 D71 -2.11534 0.00000 0.00362 -0.00125 0.00236 -2.11298 D72 -0.00158 -0.00007 0.00350 -0.00077 0.00274 0.00115 D73 2.05195 0.00020 0.00286 0.00000 0.00285 2.05480 D74 2.11089 -0.00007 0.00394 -0.00070 0.00324 2.11412 D75 -2.05854 -0.00014 0.00382 -0.00021 0.00361 -2.05493 D76 -0.00501 0.00014 0.00318 0.00055 0.00373 -0.00128 D77 -0.32736 0.00007 0.00326 0.00073 0.00399 -0.32338 D78 1.74594 0.00000 0.00401 0.00046 0.00448 1.75041 D79 -2.33468 0.00002 0.00338 0.00041 0.00378 -2.33090 D80 0.32721 -0.00008 -0.00191 -0.00087 -0.00277 0.32444 D81 -1.74594 0.00001 -0.00156 -0.00033 -0.00189 -1.74783 D82 2.33438 -0.00004 -0.00298 -0.00036 -0.00333 2.33105 Item Value Threshold Converged? Maximum Force 0.002809 0.000450 NO RMS Force 0.000408 0.000300 NO Maximum Displacement 0.009314 0.001800 NO RMS Displacement 0.001808 0.001200 NO Predicted change in Energy=-1.589012D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.432623 -0.231259 0.286000 2 6 0 -3.556825 1.105092 0.220064 3 6 0 -2.243528 1.866814 0.268988 4 6 0 -2.004294 -0.730527 0.390447 5 6 0 -1.274269 -0.194601 -0.871075 6 6 0 -1.417038 1.355214 -0.942235 7 6 0 -1.529858 1.461960 1.583968 8 6 0 -1.386948 -0.074479 1.657399 9 8 0 0.146407 -0.441441 -0.810855 10 8 0 -0.064753 1.862006 -0.919146 11 6 0 0.840047 0.797751 -0.575409 12 1 0 -0.324800 -0.368621 1.740267 13 1 0 -1.888808 -0.466438 2.558781 14 1 0 -0.540716 1.950709 1.628212 15 1 0 -2.104003 1.840059 2.447070 16 1 0 -4.241783 -0.945170 0.287026 17 1 0 -4.481629 1.656249 0.158595 18 1 0 -2.373055 2.964223 0.213601 19 1 0 -1.921519 -1.828518 0.443556 20 1 0 -1.599295 -0.724402 -1.786417 21 1 0 -1.823289 1.727006 -1.902665 22 1 0 1.109281 0.871023 0.487259 23 1 0 1.680806 0.840829 -1.282326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343729 0.000000 3 C 2.411668 1.519000 0.000000 4 C 1.516674 2.410162 2.611162 0.000000 5 C 2.449215 2.844266 2.547281 1.552930 0.000000 6 C 2.843948 2.447895 1.553023 2.543861 1.558003 7 C 2.858711 2.469046 1.549969 2.540981 2.972668 8 C 2.467813 2.857566 2.535751 1.554569 2.533833 9 O 3.749229 4.143487 3.493693 2.480365 1.443217 10 O 4.144476 3.750372 2.481682 3.492575 2.386393 11 C 4.478459 4.478808 3.371103 3.370281 2.354254 12 H 3.433995 3.863785 3.292924 2.184878 2.784040 13 H 2.757573 3.274383 3.288319 2.187408 3.495063 14 H 3.863372 3.434365 2.180390 3.295930 3.374447 15 H 3.275029 2.758700 2.182711 3.293563 3.979747 16 H 1.079079 2.162689 3.449724 2.250138 3.272719 17 H 2.163176 1.078339 2.250693 3.447846 3.843569 18 H 3.367347 2.204024 1.106414 3.717315 3.515966 19 H 2.204426 3.366043 3.713441 1.102387 2.194737 20 H 2.810550 3.347378 3.369588 2.214226 1.106428 21 H 3.348882 2.810321 2.216354 3.366095 2.249039 22 H 4.678078 4.679607 3.504364 3.502668 2.943116 23 H 5.454921 5.455253 4.342766 4.341347 3.158118 6 7 8 9 10 6 C 0.000000 7 C 2.530973 0.000000 8 C 2.966989 1.544817 0.000000 9 O 2.385286 3.488262 2.928843 0.000000 10 O 1.444315 2.927823 3.483785 2.315639 0.000000 11 C 2.353669 3.274222 3.271961 1.439503 1.438561 12 H 3.370520 2.197184 1.105235 2.595296 3.480775 13 H 3.974682 2.190394 1.103623 3.936644 4.565611 14 H 2.780244 1.104189 2.195073 3.484762 2.592960 15 H 3.492046 1.103426 2.191621 4.569865 3.935789 16 H 3.844741 3.851087 3.284221 4.551405 5.175197 17 H 3.270194 3.283655 3.849530 5.172896 4.551116 18 H 2.199735 2.201291 3.505804 4.358411 2.797544 19 H 3.508713 3.504452 2.199053 2.788162 4.350230 20 H 2.251813 4.018021 3.511034 2.019718 3.129933 21 H 1.107112 3.508983 4.013702 3.126326 2.019402 22 H 2.942818 2.918395 2.914509 2.082016 2.082877 23 H 3.158621 4.348540 4.346365 2.054479 2.054672 11 12 13 14 15 11 C 0.000000 12 H 2.842472 0.000000 13 H 4.343728 1.767952 0.000000 14 H 2.844603 2.332051 2.919916 0.000000 15 H 4.346173 2.922909 2.319207 1.768230 0.000000 16 H 5.441191 4.217472 3.305532 4.887002 4.122305 17 H 5.440222 4.886820 4.121822 4.216311 3.305150 18 H 3.954764 4.199274 4.183754 2.527015 2.514860 19 H 3.944848 2.522354 2.516050 4.194351 4.183997 20 H 3.119917 3.766752 4.362466 4.465031 4.975300 21 H 3.117448 4.461847 4.971920 3.763261 4.360250 22 H 1.098690 2.272297 3.881822 2.278154 3.886526 23 H 1.099301 3.823780 5.404183 3.825993 5.406629 16 17 18 19 20 16 H 0.000000 17 H 2.615607 0.000000 18 H 4.333692 2.481916 0.000000 19 H 2.487655 4.333470 4.819453 0.000000 20 H 3.366103 4.214074 4.266699 2.509119 0.000000 21 H 4.217154 3.364606 2.512276 4.261004 2.464364 22 H 5.654426 5.655340 4.072227 4.058963 3.879609 23 H 6.381983 6.380969 4.814601 4.804251 3.669212 21 22 23 21 H 0.000000 22 H 3.878712 0.000000 23 H 3.667262 1.859834 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.019516 0.677950 0.654067 2 6 0 -2.020435 -0.665745 0.663603 3 6 0 -0.792599 -1.304789 0.037981 4 6 0 -0.790090 1.306345 0.026427 5 6 0 0.419704 0.783929 0.848053 6 6 0 0.417659 -0.774063 0.853755 7 6 0 -0.697878 -0.782054 -1.418103 8 6 0 -0.695762 0.762736 -1.426940 9 8 0 1.676206 1.158553 0.244949 10 8 0 1.675130 -1.157062 0.255321 11 6 0 2.293877 -0.002770 -0.339842 12 1 0 0.221332 1.153500 -1.904209 13 1 0 -1.542731 1.146757 -2.021210 14 1 0 0.218455 -1.178504 -1.889692 15 1 0 -1.545914 -1.172400 -2.006332 16 1 0 -2.804309 1.316417 1.029393 17 1 0 -2.804301 -1.299129 1.047258 18 1 0 -0.817981 -2.410732 0.057927 19 1 0 -0.806496 2.408610 0.027252 20 1 0 0.458399 1.242987 1.854010 21 1 0 0.458323 -1.221349 1.865672 22 1 0 2.115486 -0.006183 -1.423947 23 1 0 3.349278 -0.001126 -0.032287 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9937616 1.1853576 1.0816761 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.1474777829 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\WLT_exercise 2_exo product_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000678 -0.000280 -0.000236 Ang= -0.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113623962412 A.U. after 10 cycles NFock= 9 Conv=0.51D-08 -V/T= 0.9970 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001033163 0.001575985 -0.000549582 2 6 0.000442776 -0.001454087 0.000397381 3 6 -0.000909737 -0.001753033 -0.000216140 4 6 0.000859670 0.003619495 0.002270429 5 6 -0.000020347 0.000710376 0.000315633 6 6 0.000384332 0.000102223 -0.000838729 7 6 0.000341258 -0.000556177 0.000084343 8 6 0.000099404 -0.000416198 -0.000594214 9 8 0.000583020 0.000261793 -0.000016631 10 8 0.000031465 -0.000300302 0.000143477 11 6 -0.000434700 -0.000401784 -0.000302085 12 1 -0.000303929 0.000106814 -0.000322175 13 1 -0.000194211 -0.000068463 -0.000284577 14 1 0.000294630 0.000222940 -0.000062830 15 1 -0.000109590 -0.000100587 0.000086151 16 1 0.000378066 0.000234964 -0.000133227 17 1 0.000151972 -0.000132503 -0.000117153 18 1 -0.000076594 0.000197478 0.000088059 19 1 -0.000477754 -0.002159697 0.000227592 20 1 -0.000012331 0.000223334 -0.000351896 21 1 -0.000060947 -0.000059202 0.000050000 22 1 0.000018768 0.000088693 0.000118640 23 1 0.000047940 0.000057939 0.000007534 ------------------------------------------------------------------- Cartesian Forces: Max 0.003619495 RMS 0.000748340 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002126177 RMS 0.000334270 Search for a local minimum. Step number 37 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 31 32 33 34 35 36 37 DE= -2.00D-05 DEPred=-1.59D-05 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 2.20D-02 DXNew= 4.6470D+00 6.6135D-02 Trust test= 1.26D+00 RLast= 2.20D-02 DXMaxT set to 2.76D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 1 1 ITU= 1 1 0 1 1 1 1 1 1 1 1 1 0 0 1 0 0 Eigenvalues --- 0.00289 0.00362 0.00706 0.01197 0.01823 Eigenvalues --- 0.02041 0.02403 0.02659 0.02899 0.03620 Eigenvalues --- 0.03775 0.03945 0.04250 0.04620 0.04851 Eigenvalues --- 0.04958 0.05311 0.06158 0.06548 0.06702 Eigenvalues --- 0.07073 0.07707 0.07786 0.07983 0.08208 Eigenvalues --- 0.08566 0.08793 0.09710 0.09988 0.10609 Eigenvalues --- 0.11364 0.11909 0.12267 0.15234 0.15574 Eigenvalues --- 0.17197 0.19288 0.20177 0.22667 0.23223 Eigenvalues --- 0.24798 0.26102 0.27189 0.28568 0.29404 Eigenvalues --- 0.30192 0.32838 0.35043 0.35708 0.36136 Eigenvalues --- 0.36868 0.37032 0.37232 0.37432 0.37620 Eigenvalues --- 0.37831 0.38459 0.38655 0.40383 0.43196 Eigenvalues --- 0.48768 0.57827 1.18164 En-DIIS/RFO-DIIS IScMMF= 0 using points: 37 36 35 34 33 RFO step: Lambda=-1.88150495D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.78743 -0.51862 -0.78440 0.40159 0.11400 Iteration 1 RMS(Cart)= 0.00187699 RMS(Int)= 0.00000401 Iteration 2 RMS(Cart)= 0.00000277 RMS(Int)= 0.00000290 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000290 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53928 -0.00205 -0.00071 -0.00038 -0.00109 2.53819 R2 2.86610 0.00027 0.00020 0.00002 0.00023 2.86632 R3 2.03916 -0.00044 0.00038 -0.00020 0.00018 2.03934 R4 2.87049 -0.00045 0.00141 -0.00167 -0.00026 2.87024 R5 2.03776 -0.00019 -0.00060 -0.00013 -0.00074 2.03703 R6 2.93479 0.00007 -0.00111 0.00098 -0.00013 2.93465 R7 2.92902 0.00023 -0.00007 -0.00011 -0.00018 2.92884 R8 2.09082 0.00020 0.00082 -0.00041 0.00041 2.09123 R9 2.93461 0.00056 -0.00005 0.00077 0.00072 2.93533 R10 2.93771 -0.00156 -0.00163 -0.00056 -0.00220 2.93551 R11 2.08321 0.00213 0.00206 0.00166 0.00371 2.08692 R12 2.94420 -0.00097 -0.00172 0.00011 -0.00161 2.94259 R13 2.72728 0.00034 0.00025 0.00031 0.00056 2.72785 R14 2.09084 0.00019 0.00078 -0.00006 0.00072 2.09156 R15 2.72936 -0.00014 0.00044 -0.00015 0.00029 2.72965 R16 2.09214 -0.00004 -0.00052 -0.00010 -0.00061 2.09152 R17 2.91928 -0.00069 -0.00036 0.00073 0.00037 2.91965 R18 2.08662 0.00036 0.00017 0.00024 0.00041 2.08702 R19 2.08517 0.00009 -0.00030 -0.00003 -0.00033 2.08484 R20 2.08859 -0.00034 -0.00090 0.00004 -0.00085 2.08774 R21 2.08555 -0.00012 -0.00019 0.00010 -0.00009 2.08545 R22 2.72027 -0.00046 0.00034 -0.00038 -0.00003 2.72023 R23 2.71849 -0.00016 -0.00100 0.00050 -0.00050 2.71798 R24 2.07622 0.00013 -0.00015 0.00025 0.00009 2.07632 R25 2.07738 0.00003 0.00022 -0.00009 0.00013 2.07751 A1 2.00182 -0.00005 0.00003 -0.00073 -0.00070 2.00113 A2 2.20024 0.00009 -0.00076 0.00061 -0.00015 2.20009 A3 2.08097 -0.00004 0.00071 0.00009 0.00080 2.08177 A4 2.00117 0.00012 -0.00165 0.00029 -0.00136 1.99981 A5 2.20232 -0.00010 0.00058 0.00032 0.00090 2.20322 A6 2.07946 -0.00002 0.00107 -0.00058 0.00050 2.07996 A7 1.84398 0.00024 0.00020 0.00063 0.00082 1.84481 A8 1.86966 0.00010 0.00135 0.00045 0.00180 1.87146 A9 1.97638 -0.00012 -0.00078 -0.00032 -0.00110 1.97528 A10 1.90772 0.00000 0.00070 0.00031 0.00100 1.90873 A11 1.92837 -0.00019 -0.00006 -0.00012 -0.00017 1.92819 A12 1.93419 -0.00002 -0.00125 -0.00085 -0.00210 1.93209 A13 1.84748 -0.00023 -0.00022 0.00039 0.00016 1.84764 A14 1.86627 0.00045 0.00014 0.00136 0.00151 1.86777 A15 1.98439 -0.00025 -0.00229 -0.00166 -0.00395 1.98044 A16 1.90682 0.00014 0.00171 -0.00050 0.00121 1.90802 A17 1.92577 0.00011 -0.00015 0.00028 0.00013 1.92590 A18 1.92970 -0.00019 0.00092 0.00016 0.00108 1.93078 A19 1.91486 -0.00002 0.00055 -0.00020 0.00035 1.91521 A20 1.94962 0.00003 -0.00146 -0.00016 -0.00161 1.94801 A21 1.94841 0.00022 -0.00043 0.00101 0.00058 1.94899 A22 1.83615 0.00014 0.00065 -0.00006 0.00059 1.83674 A23 1.99502 -0.00032 0.00041 -0.00099 -0.00058 1.99444 A24 1.81501 -0.00005 0.00023 0.00035 0.00059 1.81560 A25 1.91860 -0.00041 -0.00132 -0.00086 -0.00219 1.91641 A26 1.95004 0.00021 -0.00017 0.00027 0.00010 1.95014 A27 1.95053 0.00008 0.00029 0.00004 0.00033 1.95086 A28 1.83643 0.00003 0.00013 -0.00006 0.00008 1.83650 A29 1.99030 0.00014 0.00160 -0.00008 0.00152 1.99182 A30 1.81275 0.00000 -0.00050 0.00081 0.00031 1.81306 A31 1.92059 -0.00022 -0.00001 -0.00038 -0.00039 1.92021 A32 1.90800 0.00001 -0.00066 -0.00008 -0.00074 1.90726 A33 1.91190 0.00010 0.00120 -0.00108 0.00012 1.91203 A34 1.93420 0.00027 -0.00018 0.00075 0.00058 1.93477 A35 1.93024 -0.00016 0.00026 0.00017 0.00043 1.93068 A36 1.85782 0.00000 -0.00062 0.00061 -0.00001 1.85781 A37 1.92223 -0.00008 -0.00118 -0.00062 -0.00180 1.92043 A38 1.90755 -0.00010 0.00021 -0.00088 -0.00068 1.90688 A39 1.91258 -0.00013 -0.00029 0.00051 0.00022 1.91280 A40 1.93602 0.00019 0.00036 -0.00040 -0.00004 1.93598 A41 1.92835 -0.00001 0.00046 0.00045 0.00092 1.92927 A42 1.85590 0.00012 0.00050 0.00099 0.00148 1.85738 A43 1.91126 -0.00020 0.00001 -0.00043 -0.00042 1.91084 A44 1.91040 0.00002 0.00049 -0.00064 -0.00014 1.91026 A45 1.86994 0.00002 0.00066 -0.00016 0.00051 1.87045 A46 1.91101 0.00003 -0.00131 0.00024 -0.00107 1.90994 A47 1.87244 0.00008 -0.00024 0.00023 -0.00002 1.87242 A48 1.91336 -0.00009 0.00023 0.00014 0.00038 1.91373 A49 1.87380 -0.00003 0.00060 -0.00030 0.00030 1.87410 A50 2.01745 -0.00002 0.00013 -0.00016 -0.00003 2.01742 D1 -0.00475 0.00027 -0.00085 0.00151 0.00066 -0.00408 D2 -3.12305 0.00022 -0.00132 -0.00003 -0.00136 -3.12441 D3 3.11813 0.00014 -0.00183 -0.00052 -0.00234 3.11579 D4 -0.00018 0.00009 -0.00230 -0.00206 -0.00436 -0.00454 D5 -1.02491 -0.00025 0.00045 -0.00119 -0.00073 -1.02564 D6 1.00676 0.00000 0.00236 -0.00093 0.00143 1.00819 D7 3.14155 -0.00008 0.00217 -0.00081 0.00135 -3.14029 D8 2.13402 -0.00014 0.00137 0.00068 0.00206 2.13608 D9 -2.11750 0.00012 0.00328 0.00094 0.00422 -2.11328 D10 0.01729 0.00004 0.00309 0.00106 0.00414 0.02143 D11 1.02923 0.00024 0.00241 -0.00029 0.00212 1.03135 D12 -1.00337 0.00008 0.00089 -0.00116 -0.00027 -1.00364 D13 -3.14112 0.00011 0.00201 -0.00020 0.00181 -3.13931 D14 -2.13388 0.00029 0.00286 0.00115 0.00400 -2.12988 D15 2.11670 0.00012 0.00133 0.00028 0.00161 2.11831 D16 -0.02105 0.00015 0.00246 0.00123 0.00369 -0.01736 D17 -0.97221 -0.00012 -0.00219 -0.00109 -0.00328 -0.97549 D18 -3.00427 -0.00002 -0.00143 -0.00064 -0.00207 -3.00634 D19 1.25612 -0.00020 -0.00089 -0.00184 -0.00273 1.25339 D20 1.03438 0.00013 -0.00019 -0.00010 -0.00028 1.03409 D21 -0.99768 0.00022 0.00057 0.00036 0.00093 -0.99675 D22 -3.02047 0.00005 0.00111 -0.00085 0.00027 -3.02021 D23 -3.11595 -0.00001 -0.00133 -0.00103 -0.00236 -3.11831 D24 1.13518 0.00008 -0.00057 -0.00057 -0.00115 1.13403 D25 -0.88762 -0.00009 -0.00003 -0.00178 -0.00181 -0.88943 D26 0.95560 -0.00010 -0.00150 0.00051 -0.00099 0.95462 D27 3.08364 0.00010 -0.00215 0.00115 -0.00100 3.08264 D28 -1.17004 0.00017 -0.00259 0.00124 -0.00136 -1.17140 D29 -1.03442 -0.00044 -0.00277 -0.00062 -0.00339 -1.03781 D30 1.09362 -0.00023 -0.00343 0.00003 -0.00340 1.09022 D31 3.12312 -0.00017 -0.00387 0.00011 -0.00376 3.11936 D32 3.11941 -0.00019 -0.00236 -0.00012 -0.00247 3.11694 D33 -1.03574 0.00001 -0.00301 0.00052 -0.00248 -1.03822 D34 0.99376 0.00007 -0.00345 0.00060 -0.00285 0.99092 D35 0.97386 0.00005 0.00024 -0.00055 -0.00032 0.97354 D36 3.00299 0.00022 0.00051 -0.00084 -0.00034 3.00266 D37 -1.25618 0.00032 -0.00040 0.00014 -0.00026 -1.25644 D38 -1.03018 -0.00042 -0.00063 -0.00210 -0.00273 -1.03291 D39 0.99896 -0.00024 -0.00036 -0.00239 -0.00275 0.99621 D40 3.02298 -0.00015 -0.00127 -0.00141 -0.00267 3.02031 D41 3.12802 -0.00034 -0.00278 -0.00216 -0.00494 3.12307 D42 -1.12603 -0.00017 -0.00251 -0.00245 -0.00496 -1.13099 D43 0.89798 -0.00007 -0.00342 -0.00147 -0.00489 0.89310 D44 -0.95605 0.00016 -0.00324 0.00052 -0.00272 -0.95877 D45 -3.08711 0.00003 -0.00306 0.00199 -0.00107 -3.08818 D46 1.16875 0.00001 -0.00361 0.00102 -0.00260 1.16616 D47 1.03585 0.00019 -0.00259 0.00144 -0.00116 1.03469 D48 -1.09522 0.00006 -0.00241 0.00291 0.00049 -1.09472 D49 -3.12254 0.00004 -0.00296 0.00194 -0.00103 -3.12357 D50 -3.12472 0.00030 -0.00108 0.00157 0.00049 -3.12423 D51 1.02740 0.00017 -0.00090 0.00304 0.00214 1.02954 D52 -0.99992 0.00015 -0.00145 0.00207 0.00062 -0.99930 D53 -0.00078 -0.00008 0.00068 0.00126 0.00194 0.00116 D54 2.10141 -0.00004 -0.00013 0.00109 0.00095 2.10237 D55 -2.20685 0.00004 0.00013 0.00198 0.00211 -2.20474 D56 -2.10036 -0.00018 0.00175 0.00159 0.00333 -2.09703 D57 0.00184 -0.00014 0.00093 0.00141 0.00234 0.00418 D58 1.97676 -0.00006 0.00120 0.00230 0.00350 1.98026 D59 2.20305 -0.00005 0.00087 0.00168 0.00255 2.20560 D60 -1.97794 0.00000 0.00005 0.00151 0.00156 -1.97638 D61 -0.00302 0.00008 0.00032 0.00240 0.00272 -0.00030 D62 -1.88089 0.00003 -0.00429 0.00137 -0.00292 -1.88381 D63 0.19558 0.00010 -0.00401 0.00101 -0.00299 0.19259 D64 2.29844 -0.00022 -0.00315 0.00003 -0.00312 2.29532 D65 1.88266 -0.00023 0.00073 -0.00421 -0.00347 1.87918 D66 -0.19870 0.00013 0.00233 -0.00327 -0.00094 -0.19964 D67 -2.29531 -0.00003 0.00069 -0.00352 -0.00284 -2.29814 D68 -0.00058 0.00001 0.00307 -0.00042 0.00264 0.00206 D69 2.11355 -0.00003 0.00278 -0.00221 0.00056 2.11412 D70 -2.11599 0.00023 0.00391 -0.00095 0.00295 -2.11303 D71 -2.11298 -0.00003 0.00401 -0.00057 0.00345 -2.10953 D72 0.00115 -0.00008 0.00372 -0.00235 0.00137 0.00252 D73 2.05480 0.00019 0.00485 -0.00109 0.00376 2.05856 D74 2.11412 -0.00011 0.00473 -0.00190 0.00283 2.11695 D75 -2.05493 -0.00015 0.00444 -0.00369 0.00075 -2.05418 D76 -0.00128 0.00011 0.00557 -0.00243 0.00314 0.00186 D77 -0.32338 0.00001 0.00557 -0.00309 0.00248 -0.32089 D78 1.75041 -0.00006 0.00551 -0.00288 0.00263 1.75305 D79 -2.33090 -0.00001 0.00467 -0.00277 0.00190 -2.32901 D80 0.32444 -0.00006 -0.00485 0.00406 -0.00079 0.32365 D81 -1.74783 -0.00006 -0.00379 0.00378 0.00000 -1.74784 D82 2.33105 0.00004 -0.00451 0.00409 -0.00042 2.33064 Item Value Threshold Converged? Maximum Force 0.002126 0.000450 NO RMS Force 0.000334 0.000300 NO Maximum Displacement 0.008470 0.001800 NO RMS Displacement 0.001877 0.001200 NO Predicted change in Energy=-1.250533D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.433107 -0.230983 0.285733 2 6 0 -3.557256 1.104791 0.219778 3 6 0 -2.243058 1.864668 0.268976 4 6 0 -2.004379 -0.729241 0.391256 5 6 0 -1.273693 -0.193674 -0.870502 6 6 0 -1.417377 1.355114 -0.943569 7 6 0 -1.528260 1.460787 1.583531 8 6 0 -1.387559 -0.075979 1.658481 9 8 0 0.147177 -0.440286 -0.806900 10 8 0 -0.065301 1.862948 -0.921351 11 6 0 0.839856 0.800133 -0.575220 12 1 0 -0.326206 -0.371445 1.740813 13 1 0 -1.891114 -0.467426 2.559079 14 1 0 -0.538355 1.948716 1.625065 15 1 0 -2.100389 1.841114 2.446771 16 1 0 -4.242517 -0.944748 0.288708 17 1 0 -4.481153 1.656494 0.156434 18 1 0 -2.372441 2.962404 0.215392 19 1 0 -1.924948 -1.829520 0.442920 20 1 0 -1.597336 -0.724352 -1.786286 21 1 0 -1.824881 1.726822 -1.903127 22 1 0 1.109096 0.875505 0.487351 23 1 0 1.680708 0.841637 -1.282227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343151 0.000000 3 C 2.410030 1.518864 0.000000 4 C 1.516793 2.409254 2.607735 0.000000 5 C 2.449763 2.844183 2.544572 1.553308 0.000000 6 C 2.844302 2.448493 1.552952 2.543790 1.557154 7 C 2.859162 2.470502 1.549875 2.538588 2.970576 8 C 2.468345 2.858613 2.535491 1.553407 2.534279 9 O 3.749145 4.142964 3.490493 2.479569 1.443515 10 O 4.145324 3.751096 2.481835 3.493193 2.385893 11 C 4.479135 4.478776 3.369015 3.370865 2.354131 12 H 3.433631 3.864260 3.292541 2.183022 2.783577 13 H 2.757127 3.274176 3.287415 2.186511 3.495450 14 H 3.863222 3.435229 2.179921 3.292865 3.370224 15 H 3.277164 2.761183 2.182590 3.292579 3.978452 16 H 1.079173 2.162162 3.448339 2.250828 3.274415 17 H 2.162796 1.077949 2.250571 3.446924 3.842592 18 H 3.365661 2.203299 1.106633 3.714113 3.513864 19 H 2.203309 3.365175 3.711936 1.104352 2.196634 20 H 2.811891 3.348334 3.368097 2.215265 1.106808 21 H 3.348208 2.809763 2.216282 3.365807 2.249094 22 H 4.679377 4.679637 3.501866 3.504021 2.943568 23 H 5.455283 5.455413 4.341517 4.341436 3.157511 6 7 8 9 10 6 C 0.000000 7 C 2.531738 0.000000 8 C 2.969778 1.545013 0.000000 9 O 2.385366 3.483579 2.926813 0.000000 10 O 1.444471 2.928552 3.487598 2.315844 0.000000 11 C 2.353462 3.271795 3.273893 1.439486 1.438295 12 H 3.373065 2.196985 1.104784 2.592233 3.485355 13 H 3.976761 2.191202 1.103574 3.935121 4.569205 14 H 2.779015 1.104405 2.195826 3.477318 2.591404 15 H 3.492435 1.103251 2.191980 4.565382 3.935264 16 H 3.845685 3.851020 3.283569 4.552390 5.176536 17 H 3.269183 3.285496 3.850705 5.171647 4.550163 18 H 2.199709 2.199841 3.504892 4.355669 2.797121 19 H 3.510253 3.504921 2.200290 2.790290 4.353600 20 H 2.250941 4.016873 3.511526 2.020697 3.128795 21 H 1.106787 3.509351 4.015768 3.128432 2.019538 22 H 2.942893 2.915443 2.917217 2.081269 2.082953 23 H 3.158556 4.346653 4.347878 2.054503 2.054716 11 12 13 14 15 11 C 0.000000 12 H 2.845401 0.000000 13 H 4.346118 1.768533 0.000000 14 H 2.839008 2.332713 2.922342 0.000000 15 H 4.342938 2.922587 2.320726 1.768255 0.000000 16 H 5.442564 4.216014 3.303258 4.886593 4.123951 17 H 5.438916 4.887369 4.122140 4.217573 3.308741 18 H 3.952131 4.198635 4.181899 2.525592 2.512042 19 H 3.949155 2.523189 2.516857 4.194659 4.185660 20 H 3.119397 3.765733 4.362856 4.461395 4.975284 21 H 3.118159 4.463972 4.972966 3.761984 4.360112 22 H 1.098739 2.277311 3.885458 2.271623 3.882334 23 H 1.099369 3.825970 5.406218 3.821284 5.403802 16 17 18 19 20 16 H 0.000000 17 H 2.615512 0.000000 18 H 4.332250 2.481036 0.000000 19 H 2.485504 4.332268 4.818148 0.000000 20 H 3.369148 4.214141 4.266107 2.509599 0.000000 21 H 4.217391 3.361921 2.512889 4.261633 2.464484 22 H 5.656195 5.654231 4.068195 4.065041 3.879915 23 H 6.383072 6.379833 4.813371 4.807490 3.667693 21 22 23 21 H 0.000000 22 H 3.879091 0.000000 23 H 3.668546 1.859917 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.021027 0.671270 0.657630 2 6 0 -2.019997 -0.671879 0.659853 3 6 0 -0.790430 -1.303793 0.030730 4 6 0 -0.792284 1.303940 0.032666 5 6 0 0.418640 0.779178 0.851845 6 6 0 0.418701 -0.777976 0.851206 7 6 0 -0.694674 -0.773842 -1.422574 8 6 0 -0.697427 0.771168 -1.423436 9 8 0 1.673646 1.158855 0.248074 10 8 0 1.677164 -1.156983 0.251941 11 6 0 2.293919 0.000152 -0.339113 12 1 0 0.218679 1.167074 -1.897310 13 1 0 -1.545932 1.156516 -2.014555 14 1 0 0.224132 -1.165630 -1.893752 15 1 0 -1.540006 -1.164202 -2.014349 16 1 0 -2.807877 1.306468 1.034465 17 1 0 -2.801470 -1.309028 1.041055 18 1 0 -0.814803 -2.410091 0.042881 19 1 0 -0.812896 2.408057 0.042355 20 1 0 0.457697 1.233757 1.860238 21 1 0 0.458144 -1.230726 1.860383 22 1 0 2.116104 0.000325 -1.423369 23 1 0 3.349224 0.003198 -0.030996 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9944415 1.1852409 1.0819517 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.1668979013 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\WLT_exercise 2_exo product_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002596 0.000134 -0.000642 Ang= -0.31 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113647252048 A.U. after 10 cycles NFock= 9 Conv=0.79D-08 -V/T= 0.9970 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001065134 0.001034732 -0.000261204 2 6 0.000628077 -0.000992837 0.000273648 3 6 -0.000991216 -0.000832018 -0.000190414 4 6 0.000398589 0.002074929 0.001598185 5 6 0.000041472 0.000024807 0.000312016 6 6 0.000437183 0.000238873 -0.000441541 7 6 0.000398491 -0.000668358 0.000110534 8 6 0.000052438 -0.000037790 -0.000640846 9 8 0.000383120 0.000306300 -0.000184499 10 8 -0.000104160 -0.000232760 0.000086258 11 6 -0.000238749 -0.000540672 -0.000228086 12 1 -0.000062824 0.000051224 -0.000157005 13 1 -0.000136532 -0.000011208 -0.000228252 14 1 0.000227969 0.000126049 -0.000010567 15 1 -0.000144740 -0.000113938 0.000143031 16 1 0.000465338 0.000194243 -0.000236701 17 1 -0.000008711 -0.000017685 -0.000061261 18 1 -0.000076166 0.000211622 -0.000006764 19 1 -0.000266079 -0.001260697 0.000193770 20 1 0.000064618 0.000232127 -0.000138466 21 1 -0.000072156 -0.000033961 -0.000066695 22 1 0.000044829 0.000155252 0.000114559 23 1 0.000024344 0.000091767 0.000020301 ------------------------------------------------------------------- Cartesian Forces: Max 0.002074929 RMS 0.000499358 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001259517 RMS 0.000222437 Search for a local minimum. Step number 38 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 31 32 33 34 35 36 37 38 DE= -2.33D-05 DEPred=-1.25D-05 R= 1.86D+00 TightC=F SS= 1.41D+00 RLast= 2.43D-02 DXNew= 4.6470D+00 7.2825D-02 Trust test= 1.86D+00 RLast= 2.43D-02 DXMaxT set to 2.76D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 1 ITU= 1 1 1 0 1 1 1 1 1 1 1 1 1 0 0 1 0 0 Eigenvalues --- 0.00309 0.00376 0.00714 0.01325 0.01904 Eigenvalues --- 0.01974 0.02483 0.02631 0.02848 0.03573 Eigenvalues --- 0.03781 0.03986 0.04170 0.04476 0.04713 Eigenvalues --- 0.04990 0.05400 0.06165 0.06434 0.06637 Eigenvalues --- 0.07106 0.07486 0.07713 0.07775 0.08147 Eigenvalues --- 0.08319 0.09095 0.09698 0.09837 0.10566 Eigenvalues --- 0.11528 0.11897 0.12540 0.15482 0.15801 Eigenvalues --- 0.17072 0.19128 0.20009 0.23080 0.23339 Eigenvalues --- 0.24655 0.25454 0.27008 0.29149 0.29339 Eigenvalues --- 0.30275 0.32864 0.34771 0.35118 0.36096 Eigenvalues --- 0.36844 0.36938 0.37218 0.37293 0.37626 Eigenvalues --- 0.37833 0.38424 0.38739 0.40440 0.42472 Eigenvalues --- 0.48619 0.52714 0.80461 En-DIIS/RFO-DIIS IScMMF= 0 using points: 38 37 36 35 34 RFO step: Lambda=-1.21348464D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.73866 -0.26045 -0.92405 0.13119 0.31465 Iteration 1 RMS(Cart)= 0.00242693 RMS(Int)= 0.00000620 Iteration 2 RMS(Cart)= 0.00000614 RMS(Int)= 0.00000347 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000347 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53819 -0.00126 -0.00112 -0.00047 -0.00159 2.53660 R2 2.86632 0.00030 0.00057 0.00041 0.00099 2.86731 R3 2.03934 -0.00048 -0.00021 -0.00049 -0.00070 2.03864 R4 2.87024 -0.00038 0.00013 -0.00001 0.00012 2.87036 R5 2.03703 0.00000 -0.00054 0.00000 -0.00054 2.03649 R6 2.93465 0.00014 -0.00004 0.00015 0.00011 2.93476 R7 2.92884 0.00036 0.00020 0.00066 0.00086 2.92970 R8 2.09123 0.00022 0.00046 0.00030 0.00076 2.09199 R9 2.93533 0.00037 0.00185 -0.00211 -0.00026 2.93507 R10 2.93551 -0.00109 -0.00299 -0.00055 -0.00353 2.93198 R11 2.08692 0.00125 0.00208 0.00198 0.00407 2.09099 R12 2.94259 -0.00041 -0.00128 0.00050 -0.00078 2.94181 R13 2.72785 0.00023 0.00080 0.00017 0.00097 2.72882 R14 2.09156 -0.00002 0.00071 -0.00021 0.00050 2.09206 R15 2.72965 -0.00019 0.00008 -0.00020 -0.00012 2.72954 R16 2.09152 0.00007 -0.00049 0.00033 -0.00016 2.09136 R17 2.91965 -0.00062 0.00014 -0.00127 -0.00114 2.91851 R18 2.08702 0.00026 0.00067 -0.00003 0.00064 2.08767 R19 2.08484 0.00015 -0.00019 0.00045 0.00027 2.08511 R20 2.08774 -0.00009 -0.00047 0.00035 -0.00012 2.08762 R21 2.08545 -0.00012 -0.00025 -0.00003 -0.00028 2.08517 R22 2.72023 -0.00035 -0.00081 0.00040 -0.00041 2.71983 R23 2.71798 -0.00004 -0.00026 0.00020 -0.00005 2.71793 R24 2.07632 0.00013 0.00019 0.00039 0.00058 2.07689 R25 2.07751 0.00001 0.00011 -0.00002 0.00009 2.07759 A1 2.00113 -0.00006 -0.00052 -0.00028 -0.00080 2.00033 A2 2.20009 0.00018 0.00036 0.00108 0.00144 2.20153 A3 2.08177 -0.00012 0.00018 -0.00077 -0.00059 2.08118 A4 1.99981 0.00016 -0.00082 -0.00018 -0.00100 1.99882 A5 2.20322 -0.00010 0.00049 0.00038 0.00087 2.20409 A6 2.07996 -0.00005 0.00037 -0.00018 0.00018 2.08014 A7 1.84481 0.00015 0.00006 0.00048 0.00054 1.84535 A8 1.87146 0.00005 0.00150 0.00021 0.00171 1.87317 A9 1.97528 -0.00008 -0.00044 -0.00050 -0.00094 1.97434 A10 1.90873 -0.00011 0.00069 -0.00093 -0.00025 1.90848 A11 1.92819 -0.00009 0.00030 0.00024 0.00055 1.92874 A12 1.93209 0.00008 -0.00195 0.00046 -0.00149 1.93060 A13 1.84764 -0.00014 -0.00141 0.00051 -0.00092 1.84672 A14 1.86777 0.00031 0.00209 0.00148 0.00359 1.87136 A15 1.98044 -0.00013 -0.00388 -0.00106 -0.00495 1.97550 A16 1.90802 0.00002 0.00126 -0.00073 0.00053 1.90855 A17 1.92590 0.00006 0.00012 0.00074 0.00084 1.92674 A18 1.93078 -0.00011 0.00188 -0.00088 0.00101 1.93179 A19 1.91521 -0.00004 0.00052 -0.00075 -0.00023 1.91499 A20 1.94801 0.00012 -0.00102 0.00092 -0.00010 1.94791 A21 1.94899 0.00016 0.00115 0.00013 0.00128 1.95026 A22 1.83674 0.00005 0.00059 -0.00008 0.00052 1.83726 A23 1.99444 -0.00022 -0.00152 0.00023 -0.00129 1.99315 A24 1.81560 -0.00007 0.00014 -0.00038 -0.00023 1.81537 A25 1.91641 -0.00026 -0.00185 0.00027 -0.00158 1.91484 A26 1.95014 0.00021 0.00033 0.00037 0.00070 1.95084 A27 1.95086 0.00003 0.00022 0.00022 0.00044 1.95130 A28 1.83650 -0.00003 0.00009 -0.00006 0.00002 1.83653 A29 1.99182 0.00009 0.00097 -0.00047 0.00049 1.99231 A30 1.81306 -0.00001 0.00039 -0.00035 0.00004 1.81309 A31 1.92021 -0.00013 0.00012 -0.00039 -0.00026 1.91994 A32 1.90726 0.00004 -0.00084 0.00000 -0.00084 1.90642 A33 1.91203 0.00008 0.00008 0.00046 0.00054 1.91257 A34 1.93477 0.00016 0.00086 -0.00018 0.00068 1.93545 A35 1.93068 -0.00015 -0.00032 -0.00008 -0.00040 1.93028 A36 1.85781 0.00002 0.00008 0.00022 0.00030 1.85811 A37 1.92043 0.00006 -0.00139 0.00029 -0.00110 1.91933 A38 1.90688 -0.00006 -0.00036 0.00058 0.00022 1.90709 A39 1.91280 -0.00013 -0.00046 -0.00094 -0.00140 1.91140 A40 1.93598 0.00011 0.00011 0.00034 0.00045 1.93642 A41 1.92927 -0.00009 0.00052 -0.00014 0.00038 1.92966 A42 1.85738 0.00010 0.00166 -0.00015 0.00151 1.85889 A43 1.91084 -0.00008 -0.00058 0.00059 0.00000 1.91084 A44 1.91026 0.00009 -0.00010 0.00094 0.00084 1.91111 A45 1.87045 -0.00002 0.00100 -0.00023 0.00077 1.87122 A46 1.90994 0.00012 -0.00096 0.00124 0.00028 1.91021 A47 1.87242 0.00011 0.00016 0.00026 0.00042 1.87284 A48 1.91373 -0.00011 0.00003 -0.00035 -0.00031 1.91342 A49 1.87410 -0.00006 0.00001 -0.00051 -0.00049 1.87361 A50 2.01742 -0.00003 -0.00013 -0.00043 -0.00056 2.01686 D1 -0.00408 0.00019 0.00038 0.00070 0.00108 -0.00300 D2 -3.12441 0.00017 -0.00133 -0.00061 -0.00193 -3.12635 D3 3.11579 0.00012 0.00160 0.00239 0.00399 3.11978 D4 -0.00454 0.00010 -0.00011 0.00108 0.00097 -0.00357 D5 -1.02564 -0.00019 -0.00103 -0.00139 -0.00241 -1.02805 D6 1.00819 -0.00009 0.00072 -0.00128 -0.00056 1.00763 D7 -3.14029 -0.00009 0.00212 -0.00202 0.00009 -3.14019 D8 2.13608 -0.00013 -0.00215 -0.00298 -0.00512 2.13095 D9 -2.11328 -0.00003 -0.00041 -0.00287 -0.00328 -2.11655 D10 0.02143 -0.00003 0.00100 -0.00361 -0.00262 0.01881 D11 1.03135 0.00012 0.00241 -0.00120 0.00121 1.03256 D12 -1.00364 0.00015 0.00089 -0.00046 0.00042 -1.00322 D13 -3.13931 0.00006 0.00257 -0.00087 0.00170 -3.13761 D14 -2.12988 0.00014 0.00399 0.00002 0.00401 -2.12588 D15 2.11831 0.00017 0.00247 0.00075 0.00322 2.12153 D16 -0.01736 0.00008 0.00415 0.00035 0.00450 -0.01286 D17 -0.97549 -0.00005 -0.00203 0.00086 -0.00117 -0.97666 D18 -3.00634 0.00002 -0.00118 0.00055 -0.00063 -3.00698 D19 1.25339 -0.00012 -0.00202 0.00061 -0.00141 1.25198 D20 1.03409 0.00003 0.00008 0.00091 0.00099 1.03508 D21 -0.99675 0.00011 0.00092 0.00060 0.00152 -0.99523 D22 -3.02021 -0.00003 0.00008 0.00066 0.00075 -3.01946 D23 -3.11831 0.00000 -0.00171 0.00102 -0.00068 -3.11899 D24 1.13403 0.00007 -0.00087 0.00071 -0.00015 1.13388 D25 -0.88943 -0.00006 -0.00171 0.00078 -0.00092 -0.89035 D26 0.95462 -0.00012 -0.00102 0.00155 0.00054 0.95516 D27 3.08264 0.00002 -0.00042 0.00109 0.00067 3.08331 D28 -1.17140 0.00011 -0.00075 0.00161 0.00086 -1.17055 D29 -1.03781 -0.00027 -0.00222 0.00134 -0.00087 -1.03868 D30 1.09022 -0.00013 -0.00162 0.00088 -0.00074 1.08948 D31 3.11936 -0.00004 -0.00195 0.00140 -0.00055 3.11880 D32 3.11694 -0.00013 -0.00179 0.00136 -0.00043 3.11651 D33 -1.03822 0.00001 -0.00119 0.00089 -0.00029 -1.03852 D34 0.99092 0.00010 -0.00152 0.00141 -0.00011 0.99081 D35 0.97354 0.00001 0.00123 0.00108 0.00230 0.97584 D36 3.00266 0.00012 0.00168 0.00107 0.00274 3.00540 D37 -1.25644 0.00020 0.00195 0.00126 0.00321 -1.25323 D38 -1.03291 -0.00029 -0.00109 -0.00056 -0.00164 -1.03455 D39 0.99621 -0.00018 -0.00063 -0.00057 -0.00120 0.99501 D40 3.02031 -0.00009 -0.00037 -0.00038 -0.00074 3.01956 D41 3.12307 -0.00021 -0.00432 0.00054 -0.00379 3.11928 D42 -1.13099 -0.00010 -0.00387 0.00053 -0.00335 -1.13434 D43 0.89310 -0.00001 -0.00360 0.00072 -0.00289 0.89021 D44 -0.95877 0.00019 -0.00107 0.00204 0.00096 -0.95781 D45 -3.08818 0.00005 -0.00009 0.00106 0.00097 -3.08721 D46 1.16616 0.00004 -0.00162 0.00145 -0.00018 1.16598 D47 1.03469 0.00020 -0.00102 0.00305 0.00203 1.03672 D48 -1.09472 0.00006 -0.00003 0.00207 0.00204 -1.09268 D49 -3.12357 0.00005 -0.00157 0.00246 0.00089 -3.12268 D50 -3.12423 0.00022 0.00116 0.00292 0.00408 -3.12015 D51 1.02954 0.00008 0.00215 0.00194 0.00409 1.03363 D52 -0.99930 0.00007 0.00061 0.00233 0.00294 -0.99636 D53 0.00116 -0.00005 0.00008 -0.00102 -0.00094 0.00022 D54 2.10237 0.00004 -0.00045 -0.00048 -0.00092 2.10144 D55 -2.20474 0.00005 0.00054 -0.00117 -0.00063 -2.20536 D56 -2.09703 -0.00021 0.00067 -0.00166 -0.00100 -2.09803 D57 0.00418 -0.00011 0.00014 -0.00112 -0.00099 0.00319 D58 1.98026 -0.00010 0.00113 -0.00182 -0.00069 1.97957 D59 2.20560 -0.00005 0.00087 -0.00128 -0.00041 2.20519 D60 -1.97638 0.00005 0.00034 -0.00074 -0.00040 -1.97678 D61 -0.00030 0.00006 0.00133 -0.00143 -0.00010 -0.00040 D62 -1.88381 0.00005 -0.00225 -0.00046 -0.00271 -1.88652 D63 0.19259 0.00010 -0.00181 -0.00092 -0.00273 0.18986 D64 2.29532 -0.00016 -0.00318 -0.00087 -0.00405 2.29127 D65 1.87918 -0.00011 -0.00040 0.00323 0.00282 1.88201 D66 -0.19964 0.00010 0.00158 0.00275 0.00433 -0.19531 D67 -2.29814 0.00002 0.00027 0.00347 0.00374 -2.29440 D68 0.00206 -0.00001 0.00130 -0.00224 -0.00094 0.00113 D69 2.11412 0.00003 0.00000 -0.00110 -0.00111 2.11301 D70 -2.11303 0.00017 0.00246 -0.00116 0.00129 -2.11174 D71 -2.10953 -0.00007 0.00171 -0.00186 -0.00015 -2.10968 D72 0.00252 -0.00004 0.00041 -0.00073 -0.00032 0.00220 D73 2.05856 0.00010 0.00286 -0.00079 0.00208 2.06063 D74 2.11695 -0.00010 0.00128 -0.00197 -0.00069 2.11626 D75 -2.05418 -0.00006 -0.00003 -0.00083 -0.00086 -2.05504 D76 0.00186 0.00008 0.00243 -0.00090 0.00153 0.00339 D77 -0.32089 -0.00001 0.00276 0.00277 0.00552 -0.31537 D78 1.75305 -0.00008 0.00284 0.00291 0.00574 1.75879 D79 -2.32901 0.00002 0.00217 0.00334 0.00551 -2.32349 D80 0.32365 -0.00003 -0.00254 -0.00349 -0.00603 0.31762 D81 -1.74784 -0.00010 -0.00199 -0.00465 -0.00664 -1.75447 D82 2.33064 0.00005 -0.00186 -0.00354 -0.00541 2.32523 Item Value Threshold Converged? Maximum Force 0.001260 0.000450 NO RMS Force 0.000222 0.000300 YES Maximum Displacement 0.014102 0.001800 NO RMS Displacement 0.002427 0.001200 NO Predicted change in Energy=-1.206729D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.434024 -0.230464 0.285047 2 6 0 -3.558577 1.104415 0.218842 3 6 0 -2.243961 1.863578 0.269799 4 6 0 -2.004421 -0.727064 0.393994 5 6 0 -1.273620 -0.193028 -0.868179 6 6 0 -1.416975 1.355315 -0.942473 7 6 0 -1.528656 1.460349 1.584816 8 6 0 -1.387089 -0.075738 1.659673 9 8 0 0.147584 -0.440688 -0.804430 10 8 0 -0.064918 1.862982 -0.919397 11 6 0 0.841313 0.799764 -0.577454 12 1 0 -0.325677 -0.371076 1.740843 13 1 0 -1.891343 -0.468001 2.559343 14 1 0 -0.539017 1.949656 1.625507 15 1 0 -2.100900 1.839961 2.448474 16 1 0 -4.241688 -0.945647 0.283652 17 1 0 -4.481786 1.656253 0.151617 18 1 0 -2.373833 2.961732 0.217652 19 1 0 -1.928995 -1.829790 0.445583 20 1 0 -1.597287 -0.723227 -1.784551 21 1 0 -1.823770 1.726854 -1.902297 22 1 0 1.116558 0.876204 0.483817 23 1 0 1.678587 0.841140 -1.288774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342311 0.000000 3 C 2.408629 1.518927 0.000000 4 C 1.517315 2.408401 2.604656 0.000000 5 C 2.449219 2.843590 2.542870 1.553173 0.000000 6 C 2.844289 2.449094 1.553010 2.543135 1.556739 7 C 2.859838 2.472479 1.550330 2.535584 2.969156 8 C 2.470522 2.860789 2.535138 1.551538 2.533115 9 O 3.749542 4.143677 3.490430 2.479790 1.444029 10 O 4.145368 3.751888 2.482422 3.492135 2.385532 11 C 4.481493 4.481733 3.371714 3.372405 2.354379 12 H 3.435249 3.865903 3.292031 2.181493 2.781600 13 H 2.758389 3.275684 3.286733 2.183721 3.493580 14 H 3.864042 3.436697 2.179951 3.290724 3.368859 15 H 3.277849 2.763532 2.183494 3.289349 3.977138 16 H 1.078800 2.161850 3.447151 2.250626 3.271479 17 H 2.162246 1.077664 2.250514 3.446199 3.840853 18 H 3.364322 2.203008 1.107036 3.711439 3.513120 19 H 2.201982 3.364002 3.710939 1.106505 2.198744 20 H 2.810632 3.346717 3.366021 2.216265 1.107071 21 H 3.347908 2.810021 2.216586 3.365606 2.249003 22 H 4.687432 4.688196 3.509103 3.509850 2.946881 23 H 5.455642 5.456199 4.342915 4.342294 3.156252 6 7 8 9 10 6 C 0.000000 7 C 2.531935 0.000000 8 C 2.969843 1.544412 0.000000 9 O 2.385902 3.483134 2.925785 0.000000 10 O 1.444409 2.928434 3.486886 2.316305 0.000000 11 C 2.354091 3.275445 3.276739 1.439270 1.438267 12 H 3.372172 2.196730 1.104721 2.589834 3.483660 13 H 3.976458 2.190840 1.103426 3.933566 4.568473 14 H 2.778232 1.104746 2.196045 3.477033 2.590138 15 H 3.493015 1.103392 2.191263 4.564913 3.935518 16 H 3.844062 3.852582 3.286170 4.550232 5.175049 17 H 3.268128 3.288376 3.853722 5.171291 4.549564 18 H 2.200464 2.199458 3.504185 4.356450 2.798432 19 H 3.511945 3.504730 2.200994 2.793621 4.355975 20 H 2.249876 4.015638 3.510855 2.021148 3.128118 21 H 1.106700 3.509711 4.015926 3.128864 2.019451 22 H 2.946632 2.924138 2.925249 2.081513 2.082936 23 H 3.157025 4.350557 4.351134 2.054663 2.054363 11 12 13 14 15 11 C 0.000000 12 H 2.847321 0.000000 13 H 4.349039 1.769364 0.000000 14 H 2.842640 2.333370 2.923338 0.000000 15 H 4.346823 2.922473 2.320107 1.768838 0.000000 16 H 5.442873 4.217663 3.306212 4.888060 4.126626 17 H 5.440635 4.889678 4.125529 4.219463 3.313294 18 H 3.955182 4.197936 4.180835 2.524461 2.511858 19 H 3.954208 2.525108 2.514730 4.196245 4.184279 20 H 3.118229 3.764227 4.361310 4.460127 4.974139 21 H 3.117270 4.462966 4.972745 3.761068 4.361055 22 H 1.099044 2.283827 3.893863 2.279624 3.891111 23 H 1.099415 3.829506 5.409829 3.826174 5.408252 16 17 18 19 20 16 H 0.000000 17 H 2.616288 0.000000 18 H 4.331380 2.480343 0.000000 19 H 2.481225 4.330779 4.817522 0.000000 20 H 3.364489 4.210820 4.265063 2.511575 0.000000 21 H 4.215088 3.359851 2.514294 4.263019 2.463342 22 H 5.663039 5.662181 4.074690 4.074219 3.881833 23 H 6.380814 6.378819 4.815427 4.812121 3.663931 21 22 23 21 H 0.000000 22 H 3.881066 0.000000 23 H 3.664342 1.859888 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.021541 0.669613 0.659457 2 6 0 -2.021026 -0.672698 0.659430 3 6 0 -0.791565 -1.302677 0.028009 4 6 0 -0.792830 1.301974 0.032850 5 6 0 0.417732 0.776902 0.852108 6 6 0 0.418341 -0.779835 0.849350 7 6 0 -0.694600 -0.770383 -1.424845 8 6 0 -0.696265 0.774026 -1.422903 9 8 0 1.673308 1.158702 0.249630 10 8 0 1.676717 -1.157601 0.249265 11 6 0 2.296605 0.000935 -0.335668 12 1 0 0.220693 1.170583 -1.894433 13 1 0 -1.544702 1.161387 -2.012526 14 1 0 0.224605 -1.162784 -1.895533 15 1 0 -1.539972 -1.158708 -2.018160 16 1 0 -2.805253 1.305516 1.040549 17 1 0 -2.800601 -1.310767 1.042168 18 1 0 -0.817096 -2.409384 0.036758 19 1 0 -0.817082 2.408128 0.046618 20 1 0 0.456530 1.228930 1.861946 21 1 0 0.457899 -1.234408 1.857608 22 1 0 2.125476 0.002756 -1.421307 23 1 0 3.350198 0.002793 -0.021579 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9952018 1.1845974 1.0817253 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.1566267541 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\WLT_exercise 2_exo product_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000945 0.000205 0.000038 Ang= -0.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113664576811 A.U. after 11 cycles NFock= 10 Conv=0.26D-08 -V/T= 0.9970 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000642850 0.000276505 -0.000145094 2 6 0.000805688 -0.000158817 0.000148760 3 6 -0.000864352 -0.000150572 0.000093976 4 6 -0.000132843 0.000272255 0.000664223 5 6 0.000307058 -0.000311204 0.000032949 6 6 0.000426299 0.000248729 -0.000245180 7 6 0.000339659 -0.000236793 0.000020859 8 6 0.000006515 0.000001103 -0.000338911 9 8 0.000066828 0.000362770 -0.000188017 10 8 -0.000154040 -0.000101032 0.000106818 11 6 -0.000178416 -0.000450627 -0.000056175 12 1 0.000000331 0.000033894 -0.000055333 13 1 -0.000040692 -0.000001399 0.000034074 14 1 0.000088709 0.000027958 0.000010128 15 1 -0.000115341 -0.000066000 0.000030037 16 1 0.000296390 0.000107556 -0.000125856 17 1 -0.000140869 0.000083764 0.000000517 18 1 -0.000028802 0.000053017 -0.000082585 19 1 -0.000015147 -0.000316720 0.000133468 20 1 0.000087948 0.000168337 0.000034499 21 1 -0.000107357 -0.000011671 -0.000079760 22 1 -0.000048757 0.000116233 -0.000016238 23 1 0.000044041 0.000052714 0.000022839 ------------------------------------------------------------------- Cartesian Forces: Max 0.000864352 RMS 0.000244899 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000453477 RMS 0.000098188 Search for a local minimum. Step number 39 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 31 32 33 34 35 36 37 38 39 DE= -1.73D-05 DEPred=-1.21D-05 R= 1.44D+00 TightC=F SS= 1.41D+00 RLast= 2.55D-02 DXNew= 4.6470D+00 7.6481D-02 Trust test= 1.44D+00 RLast= 2.55D-02 DXMaxT set to 2.76D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 ITU= 1 1 1 1 0 1 1 1 1 1 1 1 1 1 0 0 1 0 0 Eigenvalues --- 0.00309 0.00395 0.00712 0.01340 0.01857 Eigenvalues --- 0.01895 0.02411 0.02654 0.02938 0.03534 Eigenvalues --- 0.03769 0.03988 0.04252 0.04451 0.04699 Eigenvalues --- 0.05002 0.05317 0.06183 0.06406 0.06627 Eigenvalues --- 0.06962 0.07591 0.07729 0.07771 0.08126 Eigenvalues --- 0.08330 0.09632 0.09706 0.09820 0.10561 Eigenvalues --- 0.11653 0.11921 0.12468 0.15564 0.15654 Eigenvalues --- 0.16658 0.19146 0.20392 0.23201 0.23656 Eigenvalues --- 0.24487 0.25415 0.27052 0.28520 0.29135 Eigenvalues --- 0.29673 0.32427 0.33428 0.35074 0.36074 Eigenvalues --- 0.36683 0.36926 0.37270 0.37343 0.37602 Eigenvalues --- 0.37707 0.38424 0.38801 0.40292 0.40773 Eigenvalues --- 0.45980 0.49091 0.76976 En-DIIS/RFO-DIIS IScMMF= 0 using points: 39 38 37 36 35 RFO step: Lambda=-3.07835498D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.08137 0.38683 -0.79900 0.03572 0.29507 Iteration 1 RMS(Cart)= 0.00169755 RMS(Int)= 0.00000339 Iteration 2 RMS(Cart)= 0.00000274 RMS(Int)= 0.00000249 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000249 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53660 -0.00023 -0.00026 -0.00018 -0.00044 2.53616 R2 2.86731 0.00019 0.00045 0.00025 0.00070 2.86801 R3 2.03864 -0.00029 -0.00049 -0.00031 -0.00080 2.03783 R4 2.87036 -0.00045 -0.00094 -0.00039 -0.00133 2.86903 R5 2.03649 0.00016 -0.00003 0.00049 0.00046 2.03695 R6 2.93476 0.00017 0.00080 0.00001 0.00081 2.93557 R7 2.92970 0.00019 0.00060 -0.00022 0.00038 2.93008 R8 2.09199 0.00006 -0.00003 0.00009 0.00006 2.09206 R9 2.93507 0.00034 0.00100 0.00037 0.00138 2.93645 R10 2.93198 -0.00033 -0.00122 -0.00001 -0.00123 2.93075 R11 2.09099 0.00032 0.00007 0.00093 0.00100 2.09199 R12 2.94181 0.00004 0.00040 0.00027 0.00067 2.94248 R13 2.72882 -0.00009 0.00046 -0.00045 0.00001 2.72883 R14 2.09206 -0.00013 0.00020 -0.00046 -0.00026 2.09180 R15 2.72954 -0.00024 -0.00023 -0.00046 -0.00069 2.72885 R16 2.09136 0.00010 -0.00018 0.00015 -0.00003 2.09133 R17 2.91851 -0.00017 -0.00010 -0.00027 -0.00037 2.91814 R18 2.08767 0.00009 0.00043 -0.00018 0.00024 2.08791 R19 2.08511 0.00006 0.00003 0.00012 0.00015 2.08526 R20 2.08762 -0.00001 0.00011 -0.00007 0.00004 2.08767 R21 2.08517 0.00005 -0.00012 0.00016 0.00004 2.08521 R22 2.71983 -0.00027 -0.00058 -0.00041 -0.00099 2.71884 R23 2.71793 -0.00002 0.00036 -0.00027 0.00008 2.71802 R24 2.07689 -0.00002 0.00025 -0.00013 0.00012 2.07701 R25 2.07759 0.00002 0.00001 0.00003 0.00004 2.07764 A1 2.00033 -0.00009 -0.00021 -0.00022 -0.00043 1.99989 A2 2.20153 0.00015 0.00060 0.00048 0.00109 2.20262 A3 2.08118 -0.00007 -0.00039 -0.00024 -0.00063 2.08054 A4 1.99882 0.00019 0.00044 0.00011 0.00054 1.99935 A5 2.20409 -0.00010 -0.00024 -0.00015 -0.00038 2.20370 A6 2.08014 -0.00009 -0.00016 0.00004 -0.00012 2.08002 A7 1.84535 0.00006 -0.00008 -0.00008 -0.00015 1.84520 A8 1.87317 0.00002 0.00063 0.00005 0.00069 1.87386 A9 1.97434 -0.00003 0.00040 -0.00005 0.00034 1.97468 A10 1.90848 -0.00011 -0.00057 0.00025 -0.00032 1.90815 A11 1.92874 -0.00004 0.00050 -0.00075 -0.00025 1.92849 A12 1.93060 0.00009 -0.00087 0.00058 -0.00030 1.93030 A13 1.84672 -0.00007 -0.00124 0.00010 -0.00114 1.84558 A14 1.87136 0.00009 0.00180 0.00019 0.00200 1.87336 A15 1.97550 0.00003 -0.00097 -0.00034 -0.00132 1.97418 A16 1.90855 -0.00006 -0.00069 0.00006 -0.00063 1.90792 A17 1.92674 0.00005 0.00099 -0.00030 0.00069 1.92744 A18 1.93179 -0.00005 0.00005 0.00030 0.00036 1.93215 A19 1.91499 -0.00005 0.00048 -0.00058 -0.00010 1.91488 A20 1.94791 0.00010 0.00012 0.00096 0.00108 1.94899 A21 1.95026 0.00008 0.00102 0.00023 0.00125 1.95151 A22 1.83726 -0.00001 0.00003 -0.00054 -0.00050 1.83676 A23 1.99315 -0.00010 -0.00182 0.00040 -0.00143 1.99173 A24 1.81537 -0.00003 0.00010 -0.00045 -0.00035 1.81502 A25 1.91484 -0.00006 -0.00080 0.00024 -0.00057 1.91427 A26 1.95084 0.00005 -0.00001 0.00013 0.00012 1.95096 A27 1.95130 -0.00001 0.00019 -0.00037 -0.00018 1.95113 A28 1.83653 -0.00003 0.00001 -0.00006 -0.00005 1.83647 A29 1.99231 0.00002 -0.00029 0.00003 -0.00026 1.99206 A30 1.81309 0.00003 0.00100 0.00004 0.00104 1.81413 A31 1.91994 -0.00001 0.00027 -0.00010 0.00018 1.92012 A32 1.90642 0.00002 -0.00042 0.00057 0.00016 1.90658 A33 1.91257 -0.00001 -0.00062 -0.00018 -0.00079 1.91177 A34 1.93545 0.00005 0.00073 -0.00020 0.00053 1.93598 A35 1.93028 -0.00009 -0.00051 -0.00029 -0.00081 1.92947 A36 1.85811 0.00003 0.00053 0.00021 0.00074 1.85885 A37 1.91933 0.00006 -0.00012 0.00002 -0.00010 1.91923 A38 1.90709 -0.00003 -0.00051 0.00013 -0.00037 1.90672 A39 1.91140 -0.00001 -0.00053 0.00085 0.00032 1.91172 A40 1.93642 0.00003 -0.00022 -0.00026 -0.00048 1.93594 A41 1.92966 -0.00008 0.00013 -0.00022 -0.00009 1.92957 A42 1.85889 0.00003 0.00126 -0.00052 0.00074 1.85963 A43 1.91084 -0.00002 -0.00033 0.00001 -0.00031 1.91053 A44 1.91111 0.00000 -0.00016 -0.00036 -0.00052 1.91059 A45 1.87122 0.00005 0.00046 -0.00061 -0.00015 1.87107 A46 1.91021 0.00007 0.00018 0.00039 0.00058 1.91079 A47 1.87284 0.00005 0.00046 0.00042 0.00088 1.87372 A48 1.91342 -0.00012 -0.00047 -0.00066 -0.00113 1.91229 A49 1.87361 -0.00004 -0.00023 0.00024 0.00001 1.87362 A50 2.01686 -0.00001 -0.00033 0.00017 -0.00016 2.01670 D1 -0.00300 0.00010 0.00165 0.00044 0.00209 -0.00091 D2 -3.12635 0.00009 -0.00033 0.00030 -0.00003 -3.12638 D3 3.11978 0.00005 0.00181 0.00154 0.00334 3.12312 D4 -0.00357 0.00004 -0.00017 0.00139 0.00122 -0.00235 D5 -1.02805 -0.00006 -0.00139 -0.00064 -0.00203 -1.03008 D6 1.00763 -0.00012 -0.00194 -0.00043 -0.00237 1.00527 D7 -3.14019 -0.00009 -0.00120 -0.00014 -0.00135 -3.14154 D8 2.13095 -0.00002 -0.00154 -0.00166 -0.00320 2.12775 D9 -2.11655 -0.00008 -0.00209 -0.00145 -0.00354 -2.12009 D10 0.01881 -0.00005 -0.00135 -0.00116 -0.00252 0.01628 D11 1.03256 0.00001 -0.00018 -0.00015 -0.00033 1.03223 D12 -1.00322 0.00010 0.00021 -0.00042 -0.00021 -1.00343 D13 -3.13761 -0.00002 0.00061 -0.00115 -0.00054 -3.13815 D14 -2.12588 0.00002 0.00165 -0.00002 0.00163 -2.12425 D15 2.12153 0.00011 0.00204 -0.00029 0.00175 2.12328 D16 -0.01286 -0.00001 0.00244 -0.00102 0.00142 -0.01144 D17 -0.97666 -0.00002 -0.00045 -0.00041 -0.00086 -0.97752 D18 -3.00698 0.00002 0.00005 -0.00056 -0.00051 -3.00748 D19 1.25198 -0.00004 -0.00132 -0.00046 -0.00177 1.25021 D20 1.03508 -0.00001 -0.00002 -0.00027 -0.00029 1.03479 D21 -0.99523 0.00003 0.00048 -0.00042 0.00006 -0.99518 D22 -3.01946 -0.00003 -0.00089 -0.00032 -0.00121 -3.02067 D23 -3.11899 0.00000 -0.00117 0.00013 -0.00104 -3.12003 D24 1.13388 0.00004 -0.00067 -0.00002 -0.00069 1.13319 D25 -0.89035 -0.00002 -0.00203 0.00008 -0.00195 -0.89230 D26 0.95516 -0.00010 -0.00067 0.00026 -0.00041 0.95474 D27 3.08331 -0.00002 0.00014 0.00032 0.00046 3.08377 D28 -1.17055 0.00002 0.00019 0.00080 0.00099 -1.16956 D29 -1.03868 -0.00013 -0.00063 0.00019 -0.00043 -1.03911 D30 1.08948 -0.00005 0.00018 0.00026 0.00044 1.08992 D31 3.11880 -0.00001 0.00023 0.00074 0.00097 3.11978 D32 3.11651 -0.00006 -0.00031 0.00059 0.00028 3.11679 D33 -1.03852 0.00002 0.00050 0.00065 0.00115 -1.03737 D34 0.99081 0.00006 0.00056 0.00113 0.00169 0.99249 D35 0.97584 -0.00007 0.00030 -0.00008 0.00022 0.97606 D36 3.00540 -0.00006 0.00071 -0.00052 0.00018 3.00558 D37 -1.25323 0.00002 0.00156 -0.00033 0.00123 -1.25200 D38 -1.03455 -0.00012 -0.00083 -0.00038 -0.00121 -1.03576 D39 0.99501 -0.00010 -0.00042 -0.00082 -0.00125 0.99376 D40 3.01956 -0.00002 0.00043 -0.00063 -0.00020 3.01936 D41 3.11928 -0.00005 -0.00108 -0.00060 -0.00169 3.11759 D42 -1.13434 -0.00003 -0.00067 -0.00105 -0.00172 -1.13607 D43 0.89021 0.00005 0.00017 -0.00085 -0.00068 0.88953 D44 -0.95781 0.00013 0.00133 0.00022 0.00155 -0.95626 D45 -3.08721 0.00008 0.00200 0.00044 0.00244 -3.08477 D46 1.16598 0.00006 0.00107 0.00051 0.00159 1.16757 D47 1.03672 0.00007 0.00048 0.00047 0.00095 1.03767 D48 -1.09268 0.00002 0.00115 0.00069 0.00184 -1.09084 D49 -3.12268 0.00000 0.00022 0.00076 0.00098 -3.12169 D50 -3.12015 0.00006 0.00130 0.00033 0.00163 -3.11852 D51 1.03363 0.00001 0.00197 0.00055 0.00252 1.03615 D52 -0.99636 -0.00001 0.00104 0.00063 0.00166 -0.99470 D53 0.00022 0.00001 0.00014 0.00042 0.00056 0.00078 D54 2.10144 0.00002 -0.00029 0.00066 0.00037 2.10181 D55 -2.20536 0.00005 0.00076 0.00069 0.00145 -2.20391 D56 -2.09803 -0.00008 -0.00027 -0.00011 -0.00039 -2.09841 D57 0.00319 -0.00007 -0.00070 0.00013 -0.00058 0.00262 D58 1.97957 -0.00004 0.00035 0.00016 0.00051 1.98008 D59 2.20519 0.00001 0.00048 0.00056 0.00104 2.20623 D60 -1.97678 0.00002 0.00005 0.00080 0.00085 -1.97592 D61 -0.00040 0.00005 0.00111 0.00083 0.00194 0.00154 D62 -1.88652 0.00008 -0.00013 0.00299 0.00286 -1.88366 D63 0.18986 0.00007 0.00052 0.00248 0.00301 0.19287 D64 2.29127 -0.00006 -0.00147 0.00249 0.00101 2.29228 D65 1.88201 0.00000 -0.00027 -0.00235 -0.00262 1.87939 D66 -0.19531 0.00007 0.00070 -0.00266 -0.00197 -0.19728 D67 -2.29440 0.00003 0.00056 -0.00269 -0.00213 -2.29653 D68 0.00113 0.00003 -0.00020 -0.00018 -0.00038 0.00075 D69 2.11301 0.00005 -0.00105 -0.00016 -0.00122 2.11179 D70 -2.11174 0.00005 0.00046 -0.00111 -0.00065 -2.11240 D71 -2.10968 -0.00003 -0.00033 -0.00070 -0.00103 -2.11072 D72 0.00220 -0.00001 -0.00119 -0.00069 -0.00188 0.00032 D73 2.06063 0.00000 0.00032 -0.00164 -0.00131 2.05932 D74 2.11626 -0.00005 -0.00113 -0.00065 -0.00178 2.11448 D75 -2.05504 -0.00003 -0.00198 -0.00064 -0.00262 -2.05767 D76 0.00339 -0.00002 -0.00047 -0.00159 -0.00206 0.00133 D77 -0.31537 -0.00004 -0.00018 -0.00420 -0.00438 -0.31975 D78 1.75879 -0.00011 -0.00038 -0.00513 -0.00550 1.75329 D79 -2.32349 -0.00004 -0.00036 -0.00439 -0.00475 -2.32824 D80 0.31762 0.00000 -0.00026 0.00422 0.00396 0.32158 D81 -1.75447 -0.00005 -0.00049 0.00447 0.00398 -1.75049 D82 2.32523 0.00006 0.00038 0.00453 0.00491 2.33014 Item Value Threshold Converged? Maximum Force 0.000453 0.000450 NO RMS Force 0.000098 0.000300 YES Maximum Displacement 0.010448 0.001800 NO RMS Displacement 0.001698 0.001200 NO Predicted change in Energy=-3.878563D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.434444 -0.229980 0.284600 2 6 0 -3.558048 1.104798 0.219342 3 6 0 -2.243870 1.863332 0.269988 4 6 0 -2.004751 -0.727059 0.395326 5 6 0 -1.273861 -0.193620 -0.867944 6 6 0 -1.417431 1.355016 -0.943182 7 6 0 -1.527119 1.459985 1.584420 8 6 0 -1.385697 -0.075909 1.659458 9 8 0 0.147560 -0.440433 -0.805645 10 8 0 -0.065722 1.862621 -0.921183 11 6 0 0.839925 0.799760 -0.576405 12 1 0 -0.323994 -0.370926 1.738277 13 1 0 -1.888490 -0.467752 2.560154 14 1 0 -0.537555 1.949779 1.624572 15 1 0 -2.099733 1.838914 2.448235 16 1 0 -4.241407 -0.945303 0.280356 17 1 0 -4.481233 1.657033 0.151132 18 1 0 -2.373159 2.961598 0.218063 19 1 0 -1.931110 -1.830410 0.447436 20 1 0 -1.597511 -0.722938 -1.784664 21 1 0 -1.825822 1.725548 -1.902702 22 1 0 1.111030 0.877264 0.485918 23 1 0 1.679950 0.842162 -1.284446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342076 0.000000 3 C 2.408243 1.518224 0.000000 4 C 1.517686 2.408194 2.604422 0.000000 5 C 2.449040 2.843517 2.543002 1.553901 0.000000 6 C 2.843941 2.448737 1.553438 2.543931 1.557096 7 C 2.860665 2.472705 1.550533 2.534805 2.968609 8 C 2.472112 2.861313 2.535299 1.550888 2.532611 9 O 3.750158 4.143654 3.490453 2.481317 1.444034 10 O 4.145019 3.751192 2.482584 3.492775 2.385490 11 C 4.480170 4.479780 3.370068 3.371590 2.353697 12 H 3.436269 3.865751 3.291460 2.180663 2.779581 13 H 2.761279 3.277155 3.287113 2.183400 3.493533 14 H 3.865080 3.436866 2.180340 3.290770 3.368819 15 H 3.277666 2.762892 2.183147 3.287502 3.976217 16 H 1.078375 2.161854 3.446547 2.250217 3.269548 17 H 2.162035 1.077908 2.249995 3.446228 3.840660 18 H 3.364063 2.202651 1.107068 3.711245 3.513299 19 H 2.201796 3.363688 3.711204 1.107033 2.200291 20 H 2.810549 3.346694 3.365734 2.217706 1.106934 21 H 3.346049 2.808738 2.216829 3.365743 2.249132 22 H 4.682718 4.682213 3.503471 3.505731 2.944051 23 H 5.456045 5.455913 4.342283 4.342938 3.157740 6 7 8 9 10 6 C 0.000000 7 C 2.532158 0.000000 8 C 2.970233 1.544215 0.000000 9 O 2.385739 3.482607 2.925831 0.000000 10 O 1.444045 2.928455 3.487111 2.315792 0.000000 11 C 2.353400 3.272302 3.274030 1.438749 1.438312 12 H 3.371157 2.196228 1.104745 2.588192 3.482552 13 H 3.977153 2.190620 1.103447 3.933809 4.568680 14 H 2.778720 1.104875 2.196354 3.476845 2.590578 15 H 3.493051 1.103472 2.190562 4.564372 3.935829 16 H 3.842310 3.854005 3.288289 4.549431 5.173440 17 H 3.267357 3.289367 3.854929 5.171123 4.548502 18 H 2.200684 2.199445 3.504161 4.356124 2.798196 19 H 3.513491 3.504660 2.201078 2.796984 4.357897 20 H 2.249092 4.015076 3.510767 2.020782 3.126834 21 H 1.106687 3.509953 4.015960 3.128776 2.019931 22 H 2.943414 2.916522 2.918797 2.081522 2.082212 23 H 3.158046 4.347114 4.348289 2.054877 2.054426 11 12 13 14 15 11 C 0.000000 12 H 2.843056 0.000000 13 H 4.346129 1.769888 0.000000 14 H 2.839770 2.333283 2.923148 0.000000 15 H 4.343948 2.922445 2.319021 1.769496 0.000000 16 H 5.440516 4.219190 3.310854 4.889472 4.127751 17 H 5.438653 4.890223 4.128004 4.220110 3.313805 18 H 3.953306 4.197124 4.180997 2.524181 2.511742 19 H 3.955335 2.525705 2.514405 4.197317 4.182770 20 H 3.117626 3.762562 4.362022 4.459799 4.973203 21 H 3.118068 4.461773 4.973085 3.761857 4.361024 22 H 1.099107 2.277207 3.886983 2.272587 3.883871 23 H 1.099438 3.824164 5.406532 3.821849 5.404853 16 17 18 19 20 16 H 0.000000 17 H 2.616556 0.000000 18 H 4.331063 2.479989 0.000000 19 H 2.479678 4.330494 4.817817 0.000000 20 H 3.362133 4.210394 4.264781 2.513971 0.000000 21 H 4.211203 3.357698 2.514963 4.263692 2.461939 22 H 5.657966 5.656282 4.068878 4.072786 3.879740 23 H 6.380134 6.378486 4.814275 4.814749 3.666266 21 22 23 21 H 0.000000 22 H 3.879457 0.000000 23 H 3.667840 1.859864 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.021798 0.668196 0.660518 2 6 0 -2.020713 -0.673877 0.657857 3 6 0 -0.791523 -1.302544 0.026294 4 6 0 -0.793794 1.301868 0.032954 5 6 0 0.417285 0.776572 0.852685 6 6 0 0.418204 -0.780520 0.849228 7 6 0 -0.693039 -0.768503 -1.426034 8 6 0 -0.695002 0.775706 -1.422603 9 8 0 1.673675 1.158191 0.251781 10 8 0 1.676720 -1.157599 0.249882 11 6 0 2.294879 0.001321 -0.336229 12 1 0 0.223164 1.172408 -1.891709 13 1 0 -1.542514 1.163396 -2.013379 14 1 0 0.226375 -1.160868 -1.896646 15 1 0 -1.538829 -1.155614 -2.019697 16 1 0 -2.803777 1.303710 1.044608 17 1 0 -2.799801 -1.312841 1.040783 18 1 0 -0.816527 -2.409307 0.033443 19 1 0 -0.820001 2.408486 0.048163 20 1 0 0.456262 1.226656 1.863234 21 1 0 0.456143 -1.235276 1.857451 22 1 0 2.119620 0.002872 -1.421272 23 1 0 3.349730 0.002326 -0.026308 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9948932 1.1848478 1.0821687 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.1771891881 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\WLT_exercise 2_exo product_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000496 0.000125 -0.000050 Ang= -0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113670142091 A.U. after 11 cycles NFock= 10 Conv=0.17D-08 -V/T= 0.9970 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000180676 0.000072532 0.000013682 2 6 0.000337332 0.000010926 0.000012301 3 6 -0.000363509 0.000002516 0.000066285 4 6 -0.000156255 0.000019592 -0.000028950 5 6 0.000160058 -0.000256747 0.000133315 6 6 0.000154704 0.000127388 -0.000006164 7 6 0.000152772 -0.000060591 0.000034402 8 6 0.000017232 0.000028753 -0.000259816 9 8 -0.000060166 0.000116309 -0.000167312 10 8 -0.000140911 -0.000004861 -0.000008915 11 6 0.000069535 -0.000167054 0.000069818 12 1 0.000013515 -0.000024450 0.000029659 13 1 -0.000008292 -0.000016630 0.000037132 14 1 -0.000009260 -0.000015014 0.000021200 15 1 -0.000043931 -0.000001461 0.000043530 16 1 0.000107221 0.000025513 -0.000056125 17 1 -0.000089074 0.000047429 0.000028203 18 1 -0.000033899 0.000044156 -0.000084524 19 1 0.000064194 -0.000039259 0.000075566 20 1 0.000024591 0.000019955 0.000096442 21 1 -0.000035060 0.000016594 -0.000060283 22 1 0.000030402 0.000053047 0.000002874 23 1 -0.000010524 0.000001357 0.000007680 ------------------------------------------------------------------- Cartesian Forces: Max 0.000363509 RMS 0.000103462 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000188515 RMS 0.000040671 Search for a local minimum. Step number 40 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 31 32 33 34 35 36 37 38 39 40 DE= -5.57D-06 DEPred=-3.88D-06 R= 1.43D+00 TightC=F SS= 1.41D+00 RLast= 1.87D-02 DXNew= 4.6470D+00 5.6121D-02 Trust test= 1.43D+00 RLast= 1.87D-02 DXMaxT set to 2.76D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 ITU= 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 0 0 1 0 0 Eigenvalues --- 0.00364 0.00377 0.00716 0.01215 0.01884 Eigenvalues --- 0.01944 0.02294 0.02647 0.02912 0.03583 Eigenvalues --- 0.03764 0.03990 0.04233 0.04657 0.04709 Eigenvalues --- 0.05046 0.05411 0.06212 0.06494 0.06777 Eigenvalues --- 0.07147 0.07531 0.07681 0.07815 0.08011 Eigenvalues --- 0.08313 0.09356 0.09441 0.09740 0.10436 Eigenvalues --- 0.11366 0.11662 0.11948 0.14926 0.15639 Eigenvalues --- 0.16730 0.19427 0.21120 0.22739 0.23533 Eigenvalues --- 0.23706 0.25224 0.26783 0.27701 0.29207 Eigenvalues --- 0.30093 0.32672 0.32772 0.35218 0.35985 Eigenvalues --- 0.36358 0.36909 0.37281 0.37339 0.37621 Eigenvalues --- 0.37651 0.37914 0.38460 0.39775 0.40568 Eigenvalues --- 0.43969 0.49120 0.77079 En-DIIS/RFO-DIIS IScMMF= 0 using points: 40 39 38 37 36 RFO step: Lambda=-6.56142748D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.13188 0.05736 -0.40464 0.09359 0.12181 Iteration 1 RMS(Cart)= 0.00070381 RMS(Int)= 0.00000098 Iteration 2 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000091 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53616 0.00000 -0.00004 -0.00010 -0.00013 2.53602 R2 2.86801 0.00005 0.00027 -0.00005 0.00022 2.86823 R3 2.03783 -0.00010 -0.00035 0.00000 -0.00036 2.03748 R4 2.86903 -0.00019 -0.00026 -0.00045 -0.00071 2.86832 R5 2.03695 0.00010 0.00017 0.00008 0.00025 2.03720 R6 2.93557 0.00007 0.00036 0.00021 0.00058 2.93615 R7 2.93008 0.00010 0.00046 -0.00005 0.00041 2.93049 R8 2.09206 0.00005 0.00002 0.00005 0.00008 2.09213 R9 2.93645 -0.00004 0.00005 -0.00046 -0.00041 2.93604 R10 2.93075 -0.00012 -0.00029 -0.00017 -0.00046 2.93029 R11 2.09199 0.00005 -0.00027 0.00045 0.00019 2.09217 R12 2.94248 0.00012 0.00056 0.00020 0.00076 2.94324 R13 2.72883 -0.00006 0.00006 -0.00020 -0.00014 2.72869 R14 2.09180 -0.00010 -0.00013 -0.00009 -0.00022 2.09158 R15 2.72885 -0.00009 -0.00024 -0.00014 -0.00038 2.72847 R16 2.09133 0.00007 0.00013 0.00009 0.00022 2.09155 R17 2.91814 -0.00002 -0.00039 0.00031 -0.00008 2.91806 R18 2.08791 -0.00001 0.00007 -0.00012 -0.00005 2.08786 R19 2.08526 0.00006 0.00017 0.00003 0.00020 2.08545 R20 2.08767 0.00002 0.00026 -0.00007 0.00019 2.08786 R21 2.08521 0.00004 -0.00003 0.00017 0.00014 2.08535 R22 2.71884 -0.00003 -0.00024 -0.00019 -0.00043 2.71841 R23 2.71802 0.00009 0.00020 0.00024 0.00045 2.71846 R24 2.07701 0.00001 0.00013 -0.00002 0.00011 2.07712 R25 2.07764 -0.00001 -0.00002 -0.00003 -0.00004 2.07759 A1 1.99989 -0.00001 0.00002 -0.00003 -0.00001 1.99989 A2 2.20262 0.00005 0.00051 0.00014 0.00065 2.20326 A3 2.08054 -0.00004 -0.00051 -0.00011 -0.00062 2.07992 A4 1.99935 0.00006 0.00038 -0.00002 0.00036 1.99972 A5 2.20370 -0.00004 -0.00022 -0.00004 -0.00026 2.20344 A6 2.08002 -0.00002 -0.00016 0.00006 -0.00010 2.07992 A7 1.84520 0.00001 -0.00012 0.00024 0.00012 1.84531 A8 1.87386 0.00001 -0.00007 0.00008 0.00001 1.87387 A9 1.97468 -0.00002 0.00028 -0.00022 0.00007 1.97475 A10 1.90815 -0.00006 -0.00055 -0.00007 -0.00061 1.90754 A11 1.92849 0.00000 0.00020 -0.00030 -0.00010 1.92839 A12 1.93030 0.00006 0.00021 0.00026 0.00047 1.93078 A13 1.84558 0.00001 -0.00050 0.00038 -0.00011 1.84547 A14 1.87336 0.00000 0.00068 -0.00011 0.00058 1.87394 A15 1.97418 0.00004 0.00014 0.00013 0.00027 1.97445 A16 1.90792 -0.00003 -0.00058 -0.00002 -0.00060 1.90732 A17 1.92744 0.00000 0.00045 0.00013 0.00058 1.92801 A18 1.93215 -0.00003 -0.00023 -0.00048 -0.00072 1.93143 A19 1.91488 -0.00002 -0.00004 -0.00015 -0.00019 1.91469 A20 1.94899 0.00008 0.00063 0.00056 0.00118 1.95018 A21 1.95151 -0.00002 0.00032 -0.00041 -0.00009 1.95142 A22 1.83676 -0.00002 -0.00018 -0.00003 -0.00021 1.83655 A23 1.99173 0.00000 -0.00051 0.00023 -0.00027 1.99145 A24 1.81502 -0.00002 -0.00022 -0.00014 -0.00036 1.81466 A25 1.91427 -0.00001 0.00015 -0.00004 0.00011 1.91438 A26 1.95096 0.00005 0.00009 -0.00004 0.00005 1.95101 A27 1.95113 -0.00002 0.00002 -0.00005 -0.00003 1.95110 A28 1.83647 -0.00002 -0.00002 -0.00009 -0.00012 1.83635 A29 1.99206 0.00001 -0.00048 0.00009 -0.00039 1.99167 A30 1.81413 0.00000 0.00025 0.00014 0.00039 1.81452 A31 1.92012 -0.00003 0.00010 -0.00030 -0.00020 1.91991 A32 1.90658 0.00004 0.00005 0.00016 0.00021 1.90679 A33 1.91177 0.00000 -0.00018 -0.00012 -0.00030 1.91147 A34 1.93598 0.00001 0.00013 0.00012 0.00025 1.93623 A35 1.92947 -0.00001 -0.00035 0.00017 -0.00019 1.92928 A36 1.85885 0.00000 0.00026 -0.00001 0.00024 1.85909 A37 1.91923 0.00006 0.00039 0.00006 0.00046 1.91969 A38 1.90672 -0.00002 0.00003 -0.00005 -0.00002 1.90670 A39 1.91172 -0.00001 -0.00032 0.00018 -0.00014 1.91158 A40 1.93594 0.00002 -0.00006 0.00010 0.00003 1.93598 A41 1.92957 -0.00005 -0.00018 0.00003 -0.00016 1.92942 A42 1.85963 0.00000 0.00012 -0.00032 -0.00020 1.85943 A43 1.91053 0.00005 0.00005 0.00006 0.00011 1.91064 A44 1.91059 0.00004 0.00009 0.00003 0.00012 1.91071 A45 1.87107 -0.00005 -0.00001 -0.00015 -0.00016 1.87091 A46 1.91079 0.00007 0.00051 0.00027 0.00078 1.91158 A47 1.87372 0.00000 0.00029 -0.00033 -0.00005 1.87368 A48 1.91229 -0.00001 -0.00040 0.00020 -0.00020 1.91209 A49 1.87362 -0.00001 -0.00021 0.00005 -0.00015 1.87347 A50 2.01670 -0.00002 -0.00018 -0.00006 -0.00024 2.01646 D1 -0.00091 0.00001 0.00063 0.00009 0.00072 -0.00019 D2 -3.12638 0.00001 0.00008 0.00032 0.00040 -3.12598 D3 3.12312 0.00001 0.00186 -0.00001 0.00185 3.12497 D4 -0.00235 0.00001 0.00131 0.00022 0.00153 -0.00082 D5 -1.03008 -0.00001 -0.00066 -0.00008 -0.00074 -1.03082 D6 1.00527 -0.00004 -0.00125 0.00004 -0.00121 1.00405 D7 -3.14154 -0.00005 -0.00098 -0.00056 -0.00154 3.14011 D8 2.12775 -0.00001 -0.00181 0.00001 -0.00180 2.12594 D9 -2.12009 -0.00003 -0.00240 0.00013 -0.00227 -2.12237 D10 0.01628 -0.00004 -0.00212 -0.00048 -0.00260 0.01369 D11 1.03223 -0.00003 -0.00062 -0.00024 -0.00086 1.03137 D12 -1.00343 0.00004 0.00010 -0.00032 -0.00022 -1.00365 D13 -3.13815 -0.00003 -0.00029 -0.00057 -0.00086 -3.13901 D14 -2.12425 -0.00003 -0.00011 -0.00045 -0.00057 -2.12482 D15 2.12328 0.00003 0.00061 -0.00053 0.00007 2.12335 D16 -0.01144 -0.00004 0.00021 -0.00079 -0.00057 -0.01202 D17 -0.97752 0.00000 0.00058 -0.00002 0.00056 -0.97696 D18 -3.00748 0.00001 0.00046 0.00014 0.00060 -3.00688 D19 1.25021 -0.00001 0.00008 0.00002 0.00010 1.25031 D20 1.03479 -0.00001 0.00017 0.00017 0.00034 1.03513 D21 -0.99518 -0.00001 0.00005 0.00033 0.00039 -0.99479 D22 -3.02067 -0.00002 -0.00033 0.00021 -0.00011 -3.02079 D23 -3.12003 0.00002 0.00020 0.00026 0.00046 -3.11956 D24 1.13319 0.00002 0.00008 0.00043 0.00051 1.13370 D25 -0.89230 0.00001 -0.00030 0.00031 0.00001 -0.89229 D26 0.95474 -0.00003 0.00019 0.00013 0.00033 0.95507 D27 3.08377 -0.00002 0.00045 0.00020 0.00064 3.08441 D28 -1.16956 0.00000 0.00068 0.00020 0.00088 -1.16867 D29 -1.03911 -0.00001 0.00065 -0.00016 0.00049 -1.03862 D30 1.08992 0.00000 0.00090 -0.00009 0.00081 1.09072 D31 3.11978 0.00002 0.00114 -0.00009 0.00105 3.12082 D32 3.11679 -0.00001 0.00063 0.00009 0.00071 3.11751 D33 -1.03737 0.00001 0.00088 0.00015 0.00103 -1.03634 D34 0.99249 0.00002 0.00112 0.00015 0.00127 0.99377 D35 0.97606 -0.00005 0.00041 -0.00024 0.00017 0.97623 D36 3.00558 -0.00004 0.00053 -0.00003 0.00050 3.00609 D37 -1.25200 -0.00003 0.00086 -0.00011 0.00075 -1.25125 D38 -1.03576 -0.00005 0.00015 -0.00030 -0.00016 -1.03592 D39 0.99376 -0.00003 0.00027 -0.00010 0.00017 0.99394 D40 3.01936 -0.00002 0.00060 -0.00018 0.00043 3.01979 D41 3.11759 0.00001 0.00053 0.00023 0.00076 3.11836 D42 -1.13607 0.00002 0.00066 0.00043 0.00109 -1.13497 D43 0.88953 0.00003 0.00099 0.00035 0.00134 0.89088 D44 -0.95626 0.00005 0.00142 -0.00010 0.00132 -0.95494 D45 -3.08477 0.00001 0.00122 -0.00022 0.00100 -3.08377 D46 1.16757 0.00003 0.00124 0.00009 0.00133 1.16890 D47 1.03767 0.00005 0.00091 0.00029 0.00119 1.03886 D48 -1.09084 0.00001 0.00071 0.00016 0.00087 -1.08997 D49 -3.12169 0.00003 0.00073 0.00048 0.00120 -3.12049 D50 -3.11852 0.00002 0.00093 0.00012 0.00105 -3.11747 D51 1.03615 -0.00003 0.00074 0.00000 0.00073 1.03689 D52 -0.99470 -0.00001 0.00075 0.00031 0.00106 -0.99364 D53 0.00078 0.00001 -0.00053 0.00015 -0.00038 0.00040 D54 2.10181 0.00005 -0.00035 0.00003 -0.00032 2.10149 D55 -2.20391 0.00004 -0.00030 0.00018 -0.00012 -2.20403 D56 -2.09841 -0.00006 -0.00115 -0.00041 -0.00156 -2.09997 D57 0.00262 -0.00002 -0.00097 -0.00053 -0.00150 0.00111 D58 1.98008 -0.00004 -0.00092 -0.00038 -0.00130 1.97878 D59 2.20623 -0.00003 -0.00053 -0.00034 -0.00087 2.20536 D60 -1.97592 0.00001 -0.00035 -0.00047 -0.00081 -1.97674 D61 0.00154 0.00000 -0.00030 -0.00031 -0.00061 0.00093 D62 -1.88366 0.00003 0.00077 0.00066 0.00143 -1.88223 D63 0.19287 0.00004 0.00095 0.00076 0.00171 0.19458 D64 2.29228 0.00002 0.00019 0.00095 0.00114 2.29342 D65 1.87939 0.00001 0.00091 0.00003 0.00094 1.88033 D66 -0.19728 0.00001 0.00069 0.00016 0.00085 -0.19643 D67 -2.29653 0.00001 0.00113 0.00004 0.00117 -2.29536 D68 0.00075 0.00001 -0.00098 0.00010 -0.00088 -0.00013 D69 2.11179 0.00004 -0.00072 0.00014 -0.00058 2.11121 D70 -2.11240 0.00002 -0.00073 -0.00017 -0.00090 -2.11329 D71 -2.11072 -0.00002 -0.00120 0.00003 -0.00117 -2.11189 D72 0.00032 0.00001 -0.00094 0.00007 -0.00087 -0.00055 D73 2.05932 -0.00001 -0.00094 -0.00025 -0.00119 2.05813 D74 2.11448 -0.00001 -0.00137 -0.00014 -0.00151 2.11297 D75 -2.05767 0.00001 -0.00111 -0.00010 -0.00121 -2.05888 D76 0.00133 -0.00001 -0.00111 -0.00042 -0.00153 -0.00020 D77 -0.31975 -0.00002 -0.00055 -0.00066 -0.00121 -0.32096 D78 1.75329 -0.00002 -0.00075 -0.00036 -0.00111 1.75218 D79 -2.32824 0.00000 -0.00045 -0.00048 -0.00094 -2.32918 D80 0.32158 0.00001 -0.00011 0.00029 0.00018 0.32176 D81 -1.75049 -0.00005 -0.00050 -0.00006 -0.00056 -1.75105 D82 2.33014 -0.00001 0.00012 -0.00014 -0.00002 2.33011 Item Value Threshold Converged? Maximum Force 0.000189 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.003603 0.001800 NO RMS Displacement 0.000704 0.001200 YES Predicted change in Energy=-1.075549D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.434613 -0.229703 0.284325 2 6 0 -3.558078 1.105040 0.219573 3 6 0 -2.244404 1.863703 0.270138 4 6 0 -2.004898 -0.726964 0.395542 5 6 0 -1.273888 -0.193965 -0.867580 6 6 0 -1.417326 1.355085 -0.942861 7 6 0 -1.527262 1.460297 1.584594 8 6 0 -1.385174 -0.075526 1.658898 9 8 0 0.147541 -0.440693 -0.806842 10 8 0 -0.065708 1.862337 -0.920322 11 6 0 0.839980 0.798951 -0.576286 12 1 0 -0.323215 -0.370211 1.736915 13 1 0 -1.887023 -0.467782 2.560032 14 1 0 -0.538071 1.950749 1.625186 15 1 0 -2.100608 1.838348 2.448440 16 1 0 -4.240980 -0.945402 0.278449 17 1 0 -4.481463 1.657212 0.151490 18 1 0 -2.373861 2.961967 0.217734 19 1 0 -1.931149 -1.830351 0.448806 20 1 0 -1.598030 -0.722968 -1.784166 21 1 0 -1.825570 1.725291 -1.902704 22 1 0 1.111353 0.876090 0.486055 23 1 0 1.679955 0.841974 -1.284313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342004 0.000000 3 C 2.408142 1.517850 0.000000 4 C 1.517801 2.408229 2.604734 0.000000 5 C 2.448856 2.843737 2.543678 1.553686 0.000000 6 C 2.843763 2.448795 1.553743 2.543913 1.557497 7 C 2.860907 2.472591 1.550749 2.534974 2.968828 8 C 2.472533 2.861276 2.535259 1.550644 2.531699 9 O 3.750598 4.144204 3.491636 2.482070 1.443961 10 O 4.144553 3.750934 2.482722 3.492339 2.385552 11 C 4.480058 4.479955 3.370987 3.371378 2.353544 12 H 3.436650 3.865622 3.291318 2.180508 2.778171 13 H 2.762346 3.277795 3.287423 2.183137 3.492768 14 H 3.865519 3.436774 2.180666 3.291467 3.369734 15 H 3.277164 2.762211 2.183190 3.287001 3.976148 16 H 1.078187 2.161974 3.446368 2.249775 3.268283 17 H 2.161941 1.078039 2.249700 3.446335 3.841080 18 H 3.363984 2.202397 1.107109 3.711598 3.513937 19 H 2.202165 3.363921 3.711614 1.107131 2.200596 20 H 2.809805 3.346397 3.365833 2.217360 1.106817 21 H 3.345761 2.808977 2.217165 3.365656 2.249306 22 H 4.682871 4.682629 3.504726 3.505566 2.943929 23 H 5.455999 5.455994 4.342907 4.342996 3.157851 6 7 8 9 10 6 C 0.000000 7 C 2.532032 0.000000 8 C 2.969315 1.544171 0.000000 9 O 2.385818 3.483919 2.926164 0.000000 10 O 1.443842 2.927862 3.485495 2.315664 0.000000 11 C 2.353527 3.272707 3.272929 1.438522 1.438548 12 H 3.369707 2.196290 1.104846 2.587910 3.480156 13 H 3.976647 2.190524 1.103521 3.933958 4.567220 14 H 2.778988 1.104848 2.196477 3.479055 2.590474 15 H 3.493042 1.103575 2.190465 4.565639 3.935727 16 H 3.841467 3.854565 3.289065 4.548813 5.172363 17 H 3.267694 3.289357 3.855082 5.171777 4.548598 18 H 2.200911 2.200011 3.504400 4.357214 2.798558 19 H 3.513937 3.504497 2.200413 2.797991 4.357789 20 H 2.249168 4.014997 3.509869 2.020361 3.126986 21 H 1.106803 3.510051 4.015208 3.128188 2.020141 22 H 2.943714 2.917254 2.917838 2.081930 2.082319 23 H 3.158009 4.347320 4.347334 2.054630 2.054500 11 12 13 14 15 11 C 0.000000 12 H 2.840925 0.000000 13 H 4.344841 1.769898 0.000000 14 H 2.841152 2.333560 2.922824 0.000000 15 H 4.344694 2.922863 2.318686 1.769718 0.000000 16 H 5.439622 4.219817 3.312832 4.890085 4.127871 17 H 5.439119 4.890301 4.128896 4.219986 3.313195 18 H 3.954476 4.197198 4.181692 2.524601 2.512616 19 H 3.955148 2.525210 2.513128 4.197767 4.181699 20 H 3.117548 3.761330 4.361272 4.460489 4.972714 21 H 3.118116 4.460384 4.972861 3.762246 4.361294 22 H 1.099164 2.275060 3.885567 2.274448 3.885047 23 H 1.099414 3.822289 5.405347 3.822853 5.405447 16 17 18 19 20 16 H 0.000000 17 H 2.616782 0.000000 18 H 4.330976 2.479670 0.000000 19 H 2.479410 4.330772 4.818267 0.000000 20 H 3.359918 4.210251 4.264771 2.514643 0.000000 21 H 4.210016 3.358291 2.515203 4.264192 2.461666 22 H 5.657597 5.657002 4.070577 4.072226 3.879645 23 H 6.379217 6.378810 4.814970 4.815090 3.666617 21 22 23 21 H 0.000000 22 H 3.879797 0.000000 23 H 3.667610 1.859751 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.021484 0.669860 0.659768 2 6 0 -2.021230 -0.672143 0.658307 3 6 0 -0.792751 -1.302485 0.027930 4 6 0 -0.793253 1.302248 0.031073 5 6 0 0.417473 0.777775 0.851445 6 6 0 0.417685 -0.779721 0.849929 7 6 0 -0.693485 -0.770260 -1.425241 8 6 0 -0.693674 0.773910 -1.423382 9 8 0 1.674775 1.157762 0.251592 10 8 0 1.675721 -1.157901 0.250759 11 6 0 2.294889 0.000411 -0.336066 12 1 0 0.225338 1.169150 -1.892302 13 1 0 -1.540253 1.161837 -2.015476 14 1 0 0.225279 -1.164408 -1.895570 15 1 0 -1.540172 -1.156847 -2.018157 16 1 0 -2.801967 1.306650 1.044256 17 1 0 -2.800952 -1.310130 1.041941 18 1 0 -0.818338 -2.409261 0.036996 19 1 0 -0.819210 2.409001 0.043769 20 1 0 0.456123 1.228778 1.861468 21 1 0 0.455513 -1.232887 1.859000 22 1 0 2.119951 0.001063 -1.421220 23 1 0 3.349700 0.000599 -0.026089 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9948864 1.1848609 1.0821235 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.1763361713 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\WLT_exercise 2_exo product_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000594 0.000061 0.000253 Ang= 0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113671393750 A.U. after 9 cycles NFock= 8 Conv=0.38D-08 -V/T= 0.9970 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003008 -0.000042807 0.000003474 2 6 0.000104722 0.000031905 -0.000031088 3 6 -0.000027368 -0.000026122 0.000045615 4 6 -0.000102530 -0.000011541 -0.000023560 5 6 0.000083145 -0.000029371 -0.000022208 6 6 0.000029601 -0.000000645 0.000022188 7 6 0.000020545 0.000004181 -0.000016089 8 6 0.000044804 0.000039670 -0.000040359 9 8 -0.000085843 0.000016974 -0.000070910 10 8 -0.000036691 -0.000011502 0.000010827 11 6 0.000051557 0.000010475 0.000059060 12 1 -0.000020721 -0.000006950 0.000030607 13 1 0.000005165 -0.000001832 0.000033282 14 1 -0.000023560 -0.000022808 0.000008606 15 1 0.000002136 -0.000000093 0.000015277 16 1 0.000001146 0.000007222 -0.000006000 17 1 -0.000060364 0.000023748 0.000022763 18 1 -0.000003336 0.000006857 -0.000053874 19 1 0.000021072 -0.000005286 0.000003548 20 1 0.000000231 -0.000013982 0.000031305 21 1 0.000000120 0.000010073 0.000008757 22 1 -0.000009934 0.000022092 -0.000026034 23 1 0.000003094 -0.000000256 -0.000005187 ------------------------------------------------------------------- Cartesian Forces: Max 0.000104722 RMS 0.000034147 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000062430 RMS 0.000014250 Search for a local minimum. Step number 41 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 31 32 33 34 35 36 37 38 39 40 41 DE= -1.25D-06 DEPred=-1.08D-06 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 9.73D-03 DXNew= 4.6470D+00 2.9182D-02 Trust test= 1.16D+00 RLast= 9.73D-03 DXMaxT set to 2.76D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= -1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 0 0 1 0 ITU= 0 Eigenvalues --- 0.00331 0.00388 0.00701 0.01242 0.01887 Eigenvalues --- 0.01954 0.02328 0.02671 0.02927 0.03537 Eigenvalues --- 0.03783 0.03996 0.04238 0.04544 0.04731 Eigenvalues --- 0.05006 0.05379 0.06094 0.06495 0.06760 Eigenvalues --- 0.07058 0.07617 0.07756 0.07861 0.08076 Eigenvalues --- 0.08340 0.08656 0.09545 0.09806 0.10579 Eigenvalues --- 0.11149 0.11727 0.11980 0.15246 0.15587 Eigenvalues --- 0.16654 0.19236 0.21102 0.22466 0.23807 Eigenvalues --- 0.24524 0.25528 0.26324 0.28074 0.29228 Eigenvalues --- 0.30296 0.32555 0.32718 0.35211 0.35651 Eigenvalues --- 0.36276 0.36922 0.37210 0.37349 0.37493 Eigenvalues --- 0.37750 0.38083 0.38570 0.39861 0.40454 Eigenvalues --- 0.43469 0.49102 0.77179 En-DIIS/RFO-DIIS IScMMF= 0 using points: 41 40 39 38 37 RFO step: Lambda=-8.18271918D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.02488 0.04858 -0.09429 -0.03570 0.05653 Iteration 1 RMS(Cart)= 0.00028139 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53602 0.00003 0.00006 -0.00001 0.00004 2.53607 R2 2.86823 -0.00002 0.00002 -0.00002 0.00001 2.86824 R3 2.03748 -0.00001 -0.00006 -0.00001 -0.00007 2.03741 R4 2.86832 -0.00004 -0.00010 -0.00004 -0.00014 2.86818 R5 2.03720 0.00006 0.00009 0.00012 0.00021 2.03741 R6 2.93615 -0.00002 0.00008 -0.00003 0.00005 2.93620 R7 2.93049 0.00001 0.00003 -0.00005 -0.00002 2.93047 R8 2.09213 0.00001 -0.00003 0.00007 0.00003 2.09217 R9 2.93604 0.00003 0.00006 0.00013 0.00019 2.93623 R10 2.93029 0.00004 0.00010 -0.00002 0.00007 2.93036 R11 2.09217 0.00001 -0.00022 0.00019 -0.00003 2.09214 R12 2.94324 0.00001 0.00018 -0.00005 0.00013 2.94337 R13 2.72869 -0.00005 -0.00005 -0.00012 -0.00017 2.72852 R14 2.09158 -0.00002 -0.00008 -0.00002 -0.00009 2.09149 R15 2.72847 -0.00003 -0.00007 -0.00001 -0.00009 2.72838 R16 2.09155 0.00000 0.00004 0.00000 0.00004 2.09160 R17 2.91806 -0.00001 -0.00003 -0.00007 -0.00010 2.91796 R18 2.08786 -0.00003 -0.00002 -0.00007 -0.00009 2.08777 R19 2.08545 0.00001 0.00003 0.00002 0.00005 2.08551 R20 2.08786 -0.00002 0.00006 -0.00006 0.00000 2.08785 R21 2.08535 0.00003 0.00002 0.00005 0.00007 2.08542 R22 2.71841 0.00004 -0.00007 0.00017 0.00010 2.71851 R23 2.71846 -0.00001 0.00005 -0.00003 0.00002 2.71848 R24 2.07712 -0.00003 -0.00001 -0.00006 -0.00006 2.07705 R25 2.07759 0.00001 -0.00001 0.00001 0.00000 2.07759 A1 1.99989 -0.00001 0.00002 -0.00005 -0.00003 1.99985 A2 2.20326 0.00000 0.00007 0.00000 0.00007 2.20334 A3 2.07992 0.00001 -0.00009 0.00005 -0.00004 2.07988 A4 1.99972 0.00001 0.00015 -0.00003 0.00011 1.99983 A5 2.20344 -0.00002 -0.00010 -0.00006 -0.00017 2.20327 A6 2.07992 0.00000 -0.00004 0.00009 0.00005 2.07997 A7 1.84531 0.00000 -0.00007 0.00003 -0.00004 1.84528 A8 1.87387 0.00000 -0.00009 0.00004 -0.00004 1.87383 A9 1.97475 0.00000 0.00011 -0.00006 0.00005 1.97480 A10 1.90754 0.00000 -0.00009 0.00004 -0.00005 1.90749 A11 1.92839 -0.00002 -0.00002 -0.00026 -0.00028 1.92812 A12 1.93078 0.00002 0.00014 0.00020 0.00034 1.93111 A13 1.84547 0.00000 -0.00008 0.00000 -0.00008 1.84539 A14 1.87394 0.00000 0.00000 0.00002 0.00002 1.87396 A15 1.97445 0.00001 0.00024 -0.00002 0.00021 1.97466 A16 1.90732 -0.00001 -0.00014 0.00013 -0.00001 1.90731 A17 1.92801 0.00000 0.00004 -0.00013 -0.00009 1.92792 A18 1.93143 0.00000 -0.00007 0.00002 -0.00006 1.93138 A19 1.91469 -0.00002 -0.00003 -0.00013 -0.00016 1.91454 A20 1.95018 0.00003 0.00020 0.00024 0.00044 1.95062 A21 1.95142 -0.00001 0.00003 -0.00016 -0.00013 1.95129 A22 1.83655 -0.00001 -0.00009 -0.00009 -0.00018 1.83637 A23 1.99145 0.00002 -0.00005 0.00021 0.00016 1.99161 A24 1.81466 -0.00001 -0.00006 -0.00004 -0.00011 1.81456 A25 1.91438 0.00001 0.00012 0.00004 0.00016 1.91453 A26 1.95101 0.00000 -0.00001 -0.00006 -0.00007 1.95094 A27 1.95110 -0.00001 -0.00004 -0.00008 -0.00012 1.95098 A28 1.83635 0.00001 -0.00001 0.00006 0.00005 1.83640 A29 1.99167 0.00000 -0.00012 0.00008 -0.00004 1.99162 A30 1.81452 0.00000 0.00007 -0.00004 0.00002 1.81454 A31 1.91991 0.00000 0.00004 -0.00004 0.00000 1.91991 A32 1.90679 0.00001 0.00008 0.00008 0.00016 1.90694 A33 1.91147 0.00001 -0.00008 0.00012 0.00004 1.91151 A34 1.93623 -0.00001 0.00000 -0.00009 -0.00009 1.93615 A35 1.92928 0.00000 -0.00008 -0.00002 -0.00010 1.92918 A36 1.85909 0.00000 0.00006 -0.00005 0.00000 1.85910 A37 1.91969 0.00000 0.00013 -0.00002 0.00011 1.91980 A38 1.90670 0.00001 0.00001 0.00017 0.00017 1.90687 A39 1.91158 0.00001 0.00004 0.00005 0.00008 1.91166 A40 1.93598 0.00000 -0.00004 0.00010 0.00006 1.93603 A41 1.92942 -0.00001 -0.00007 -0.00007 -0.00014 1.92928 A42 1.85943 -0.00001 -0.00007 -0.00022 -0.00029 1.85915 A43 1.91064 0.00002 0.00000 0.00005 0.00005 1.91069 A44 1.91071 0.00001 -0.00004 -0.00001 -0.00005 1.91066 A45 1.87091 -0.00003 -0.00006 -0.00018 -0.00024 1.87067 A46 1.91158 0.00003 0.00012 0.00019 0.00031 1.91189 A47 1.87368 0.00001 0.00006 -0.00003 0.00002 1.87370 A48 1.91209 -0.00001 -0.00010 -0.00007 -0.00018 1.91191 A49 1.87347 0.00000 -0.00001 0.00001 0.00000 1.87347 A50 2.01646 0.00000 0.00000 0.00006 0.00005 2.01651 D1 -0.00019 0.00000 0.00011 -0.00002 0.00009 -0.00010 D2 -3.12598 0.00000 0.00012 0.00027 0.00039 -3.12559 D3 3.12497 0.00000 0.00034 0.00000 0.00034 3.12531 D4 -0.00082 0.00000 0.00035 0.00029 0.00064 -0.00018 D5 -1.03082 0.00000 -0.00008 -0.00010 -0.00018 -1.03100 D6 1.00405 -0.00001 -0.00027 0.00006 -0.00022 1.00384 D7 3.14011 0.00000 -0.00022 0.00008 -0.00014 3.13997 D8 2.12594 0.00000 -0.00029 -0.00012 -0.00040 2.12554 D9 -2.12237 -0.00001 -0.00049 0.00004 -0.00044 -2.12281 D10 0.01369 0.00000 -0.00043 0.00006 -0.00037 0.01332 D11 1.03137 0.00000 -0.00019 0.00005 -0.00014 1.03123 D12 -1.00365 0.00000 -0.00001 -0.00004 -0.00005 -1.00370 D13 -3.13901 -0.00002 -0.00020 -0.00028 -0.00048 -3.13949 D14 -2.12482 0.00000 -0.00020 -0.00022 -0.00042 -2.12524 D15 2.12335 -0.00001 -0.00003 -0.00030 -0.00033 2.12302 D16 -0.01202 -0.00003 -0.00021 -0.00055 -0.00076 -0.01278 D17 -0.97696 0.00000 0.00016 0.00003 0.00019 -0.97677 D18 -3.00688 -0.00002 0.00011 -0.00003 0.00007 -3.00680 D19 1.25031 0.00000 0.00006 0.00011 0.00016 1.25047 D20 1.03513 0.00000 -0.00002 0.00012 0.00010 1.03523 D21 -0.99479 -0.00001 -0.00007 0.00005 -0.00002 -0.99481 D22 -3.02079 0.00000 -0.00012 0.00019 0.00007 -3.02071 D23 -3.11956 0.00001 0.00008 0.00023 0.00031 -3.11925 D24 1.13370 0.00000 0.00003 0.00017 0.00020 1.13390 D25 -0.89229 0.00001 -0.00002 0.00031 0.00028 -0.89201 D26 0.95507 0.00000 0.00002 0.00003 0.00006 0.95512 D27 3.08441 -0.00001 0.00009 -0.00005 0.00005 3.08446 D28 -1.16867 0.00000 0.00015 0.00001 0.00016 -1.16851 D29 -1.03862 0.00000 0.00019 -0.00005 0.00014 -1.03848 D30 1.09072 -0.00001 0.00026 -0.00012 0.00014 1.09086 D31 3.12082 0.00000 0.00032 -0.00007 0.00025 3.12107 D32 3.11751 0.00001 0.00019 0.00012 0.00030 3.11781 D33 -1.03634 0.00000 0.00026 0.00004 0.00030 -1.03604 D34 0.99377 0.00001 0.00032 0.00009 0.00041 0.99418 D35 0.97623 0.00000 -0.00001 0.00017 0.00016 0.97640 D36 3.00609 -0.00001 -0.00001 0.00012 0.00011 3.00620 D37 -1.25125 -0.00001 0.00006 0.00012 0.00018 -1.25107 D38 -1.03592 0.00000 0.00010 0.00009 0.00019 -1.03573 D39 0.99394 -0.00001 0.00009 0.00004 0.00013 0.99407 D40 3.01979 0.00000 0.00016 0.00004 0.00020 3.01999 D41 3.11836 0.00001 0.00025 0.00007 0.00032 3.11868 D42 -1.13497 0.00000 0.00025 0.00002 0.00027 -1.13471 D43 0.89088 0.00000 0.00032 0.00001 0.00033 0.89121 D44 -0.95494 0.00000 0.00028 -0.00008 0.00020 -0.95473 D45 -3.08377 -0.00001 0.00024 -0.00029 -0.00004 -3.08381 D46 1.16890 0.00000 0.00030 -0.00015 0.00015 1.16905 D47 1.03886 0.00000 0.00012 0.00000 0.00012 1.03898 D48 -1.08997 -0.00001 0.00009 -0.00021 -0.00013 -1.09010 D49 -3.12049 0.00000 0.00014 -0.00007 0.00007 -3.12042 D50 -3.11747 -0.00001 0.00003 -0.00007 -0.00004 -3.11751 D51 1.03689 -0.00001 0.00000 -0.00028 -0.00028 1.03660 D52 -0.99364 -0.00001 0.00005 -0.00014 -0.00008 -0.99372 D53 0.00040 0.00001 -0.00006 -0.00013 -0.00019 0.00021 D54 2.10149 0.00001 -0.00002 -0.00014 -0.00016 2.10133 D55 -2.20403 0.00001 0.00000 -0.00012 -0.00012 -2.20416 D56 -2.09997 -0.00001 -0.00023 -0.00029 -0.00053 -2.10050 D57 0.00111 -0.00001 -0.00019 -0.00031 -0.00050 0.00062 D58 1.97878 -0.00001 -0.00018 -0.00028 -0.00046 1.97832 D59 2.20536 -0.00001 -0.00008 -0.00029 -0.00037 2.20500 D60 -1.97674 0.00000 -0.00004 -0.00030 -0.00034 -1.97707 D61 0.00093 0.00000 -0.00002 -0.00028 -0.00030 0.00063 D62 -1.88223 0.00002 0.00047 0.00062 0.00109 -1.88114 D63 0.19458 0.00001 0.00049 0.00053 0.00102 0.19560 D64 2.29342 0.00002 0.00036 0.00071 0.00107 2.29449 D65 1.88033 0.00002 -0.00003 0.00002 -0.00002 1.88031 D66 -0.19643 0.00000 -0.00016 -0.00004 -0.00020 -0.19663 D67 -2.29536 0.00000 -0.00005 -0.00013 -0.00018 -2.29554 D68 -0.00013 0.00000 -0.00018 0.00003 -0.00015 -0.00028 D69 2.11121 0.00001 -0.00011 0.00028 0.00017 2.11138 D70 -2.11329 -0.00001 -0.00026 0.00003 -0.00024 -2.11353 D71 -2.11189 -0.00001 -0.00030 0.00001 -0.00029 -2.11218 D72 -0.00055 0.00001 -0.00023 0.00026 0.00003 -0.00052 D73 2.05813 -0.00001 -0.00038 0.00001 -0.00038 2.05775 D74 2.11297 0.00000 -0.00031 0.00014 -0.00017 2.11279 D75 -2.05888 0.00002 -0.00025 0.00039 0.00015 -2.05873 D76 -0.00020 0.00000 -0.00040 0.00014 -0.00026 -0.00046 D77 -0.32096 0.00000 -0.00061 -0.00056 -0.00116 -0.32213 D78 1.75218 -0.00002 -0.00070 -0.00064 -0.00134 1.75084 D79 -2.32918 0.00000 -0.00059 -0.00046 -0.00106 -2.33024 D80 0.32176 0.00000 0.00047 0.00032 0.00079 0.32255 D81 -1.75105 -0.00001 0.00042 0.00024 0.00065 -1.75040 D82 2.33011 -0.00001 0.00050 0.00020 0.00070 2.33082 Item Value Threshold Converged? Maximum Force 0.000062 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.001801 0.001800 NO RMS Displacement 0.000281 0.001200 YES Predicted change in Energy=-1.472487D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.434579 -0.229695 0.284323 2 6 0 -3.557959 1.105082 0.219630 3 6 0 -2.244376 1.863763 0.270121 4 6 0 -2.004880 -0.727010 0.395550 5 6 0 -1.273944 -0.194112 -0.867778 6 6 0 -1.417311 1.355022 -0.942870 7 6 0 -1.527211 1.460364 1.584554 8 6 0 -1.385026 -0.075399 1.658800 9 8 0 0.147452 -0.440681 -0.807795 10 8 0 -0.065735 1.862250 -0.920289 11 6 0 0.839876 0.798823 -0.576132 12 1 0 -0.323076 -0.370067 1.736981 13 1 0 -1.886699 -0.467566 2.560117 14 1 0 -0.538061 1.950777 1.625309 15 1 0 -2.100626 1.838247 2.448463 16 1 0 -4.240902 -0.945385 0.278186 17 1 0 -4.481510 1.657237 0.151890 18 1 0 -2.373798 2.962028 0.217276 19 1 0 -1.930945 -1.830363 0.448919 20 1 0 -1.598387 -0.723140 -1.784185 21 1 0 -1.825593 1.725326 -1.902684 22 1 0 1.110538 0.875767 0.486369 23 1 0 1.680259 0.842211 -1.283651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342028 0.000000 3 C 2.408184 1.517776 0.000000 4 C 1.517805 2.408228 2.604840 0.000000 5 C 2.448866 2.843780 2.543895 1.553784 0.000000 6 C 2.843713 2.448724 1.553770 2.543907 1.557565 7 C 2.860936 2.472484 1.550738 2.535055 2.969068 8 C 2.472582 2.861185 2.535204 1.550682 2.531803 9 O 3.750758 4.144280 3.491877 2.482450 1.443870 10 O 4.144446 3.750779 2.482651 3.492275 2.385613 11 C 4.479866 4.479730 3.370883 3.371197 2.353553 12 H 3.436768 3.865603 3.291362 2.180668 2.778467 13 H 2.762563 3.277836 3.287416 2.183261 3.492951 14 H 3.865556 3.436701 2.180738 3.291566 3.370097 15 H 3.277090 2.762073 2.183229 3.286969 3.976348 16 H 1.078149 2.162003 3.446374 2.249723 3.268100 17 H 2.161970 1.078152 2.249756 3.446404 3.841314 18 H 3.364052 2.202382 1.107127 3.711722 3.514006 19 H 2.202305 3.364014 3.711708 1.107115 2.200604 20 H 2.809593 3.346281 3.365938 2.217317 1.106768 21 H 3.345735 2.808916 2.217121 3.365705 2.249353 22 H 4.681983 4.681730 3.504048 3.504707 2.943486 23 H 5.456106 5.455995 4.342872 4.343089 3.158201 6 7 8 9 10 6 C 0.000000 7 C 2.532004 0.000000 8 C 2.969147 1.544117 0.000000 9 O 2.385640 3.484509 2.926775 0.000000 10 O 1.443796 2.927740 3.485214 2.315512 0.000000 11 C 2.353454 3.272506 3.272518 1.438572 1.438559 12 H 3.369701 2.196281 1.104844 2.588875 3.480022 13 H 3.976565 2.190404 1.103559 3.934631 4.566966 14 H 2.779127 1.104800 2.196329 3.479799 2.590560 15 H 3.493074 1.103603 2.190363 4.566244 3.935715 16 H 3.841291 3.854652 3.289224 4.548816 5.172154 17 H 3.267897 3.289250 3.854999 5.171996 4.548700 18 H 2.200744 2.200262 3.504515 4.357281 2.798343 19 H 3.513912 3.504505 2.200395 2.798264 4.357652 20 H 2.249301 4.015116 3.509877 2.020166 3.127231 21 H 1.106825 3.509994 4.015081 3.127822 2.020135 22 H 2.943201 2.916416 2.916702 2.082170 2.082176 23 H 3.158171 4.347019 4.346953 2.054690 2.054509 11 12 13 14 15 11 C 0.000000 12 H 2.840643 0.000000 13 H 4.344422 1.769738 0.000000 14 H 2.841135 2.333454 2.922511 0.000000 15 H 4.344551 2.922762 2.318406 1.769705 0.000000 16 H 5.439340 4.220004 3.313275 4.890146 4.127892 17 H 5.439121 4.890301 4.128849 4.219943 3.312948 18 H 3.954321 4.197359 4.181900 2.524900 2.513107 19 H 3.954845 2.525235 2.513230 4.197743 4.181587 20 H 3.117834 3.761607 4.361353 4.460804 4.972751 21 H 3.118152 4.460425 4.972836 3.762353 4.361293 22 H 1.099130 2.274067 3.884379 2.273920 3.884296 23 H 1.099414 3.821936 5.404929 3.822554 5.405170 16 17 18 19 20 16 H 0.000000 17 H 2.616770 0.000000 18 H 4.331011 2.479759 0.000000 19 H 2.479563 4.330931 4.818380 0.000000 20 H 3.359412 4.210342 4.264688 2.514616 0.000000 21 H 4.209823 3.358542 2.514794 4.264277 2.461838 22 H 5.656664 5.656287 4.070074 4.071261 3.879458 23 H 6.379262 6.379063 4.814747 4.815106 3.667475 21 22 23 21 H 0.000000 22 H 3.879457 0.000000 23 H 3.667981 1.859753 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.021377 0.670418 0.659448 2 6 0 -2.021176 -0.671609 0.658722 3 6 0 -0.792858 -1.302468 0.028725 4 6 0 -0.793174 1.302372 0.030253 5 6 0 0.417593 0.778389 0.851065 6 6 0 0.417671 -0.779176 0.850300 7 6 0 -0.693649 -0.771152 -1.424771 8 6 0 -0.693597 0.772964 -1.423854 9 8 0 1.675156 1.157707 0.251554 10 8 0 1.675567 -1.157805 0.251230 11 6 0 2.294654 0.000135 -0.336443 12 1 0 0.225331 1.167831 -1.893248 13 1 0 -1.540105 1.160534 -2.016354 14 1 0 0.224934 -1.165622 -1.895071 15 1 0 -1.540521 -1.157872 -2.017388 16 1 0 -2.801626 1.307492 1.043835 17 1 0 -2.801206 -1.309277 1.042574 18 1 0 -0.818325 -2.409255 0.038865 19 1 0 -0.818909 2.409124 0.042098 20 1 0 0.456023 1.230015 1.860764 21 1 0 0.455515 -1.231823 1.859626 22 1 0 2.118891 0.000269 -1.421428 23 1 0 3.349684 0.000126 -0.027216 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9948158 1.1848616 1.0821524 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.1761159293 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\WLT_exercise 2_exo product_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000286 -0.000022 0.000040 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113671558121 A.U. after 8 cycles NFock= 7 Conv=0.64D-08 -V/T= 0.9970 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000039917 -0.000019851 -0.000007588 2 6 0.000013342 0.000014628 -0.000011618 3 6 0.000004467 -0.000036795 0.000018594 4 6 -0.000032806 0.000025863 -0.000033448 5 6 0.000036549 0.000034513 0.000025840 6 6 -0.000008660 -0.000008535 -0.000004429 7 6 -0.000002048 0.000027457 -0.000007453 8 6 0.000028916 -0.000009611 -0.000018345 9 8 -0.000014830 0.000004216 -0.000022887 10 8 -0.000018860 0.000001549 -0.000000970 11 6 0.000016601 0.000009051 0.000031490 12 1 -0.000021606 -0.000007504 0.000008024 13 1 -0.000003387 -0.000009221 0.000012923 14 1 -0.000008973 0.000000782 0.000000654 15 1 0.000005091 0.000007736 0.000003308 16 1 -0.000015420 0.000001705 0.000004813 17 1 -0.000012010 0.000001353 0.000011882 18 1 -0.000001450 -0.000002425 -0.000019822 19 1 0.000004400 -0.000006815 0.000004608 20 1 -0.000010824 -0.000015040 0.000008541 21 1 0.000007067 0.000002972 0.000012311 22 1 -0.000001991 -0.000004514 -0.000013243 23 1 -0.000003486 -0.000011512 -0.000003185 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039917 RMS 0.000016203 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000024048 RMS 0.000006393 Search for a local minimum. Step number 42 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 31 32 33 34 35 36 37 38 39 40 41 42 DE= -1.64D-07 DEPred=-1.47D-07 R= 1.12D+00 Trust test= 1.12D+00 RLast= 4.00D-03 DXMaxT set to 2.76D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 -1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 0 0 1 ITU= 0 0 Eigenvalues --- 0.00356 0.00396 0.00628 0.01265 0.01848 Eigenvalues --- 0.01921 0.02273 0.02659 0.02932 0.03519 Eigenvalues --- 0.03768 0.04069 0.04225 0.04605 0.04718 Eigenvalues --- 0.04868 0.05222 0.05990 0.06533 0.06749 Eigenvalues --- 0.07132 0.07582 0.07723 0.07774 0.08034 Eigenvalues --- 0.08338 0.08426 0.09605 0.09752 0.10572 Eigenvalues --- 0.11440 0.11861 0.11986 0.15301 0.15541 Eigenvalues --- 0.16642 0.19076 0.21480 0.23162 0.23906 Eigenvalues --- 0.25293 0.25742 0.25982 0.27884 0.29275 Eigenvalues --- 0.30462 0.32520 0.32796 0.35295 0.35745 Eigenvalues --- 0.36307 0.36804 0.37068 0.37352 0.37519 Eigenvalues --- 0.37758 0.38129 0.38572 0.39741 0.40516 Eigenvalues --- 0.43665 0.48939 0.77484 En-DIIS/RFO-DIIS IScMMF= 0 using points: 42 41 40 39 38 RFO step: Lambda=-1.74201208D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.17345 -0.12106 -0.09133 0.03425 0.00468 Iteration 1 RMS(Cart)= 0.00014344 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53607 0.00000 0.00003 0.00000 0.00003 2.53609 R2 2.86824 -0.00002 -0.00002 -0.00004 -0.00006 2.86818 R3 2.03741 0.00001 0.00000 0.00002 0.00002 2.03743 R4 2.86818 -0.00001 -0.00001 -0.00006 -0.00007 2.86811 R5 2.03741 0.00001 0.00003 0.00001 0.00004 2.03745 R6 2.93620 -0.00002 0.00001 0.00000 0.00001 2.93621 R7 2.93047 -0.00001 0.00000 -0.00004 -0.00005 2.93042 R8 2.09217 0.00000 0.00000 0.00002 0.00002 2.09219 R9 2.93623 -0.00001 -0.00004 -0.00001 -0.00005 2.93617 R10 2.93036 0.00000 0.00005 -0.00001 0.00005 2.93041 R11 2.09214 0.00001 -0.00005 0.00006 0.00001 2.09215 R12 2.94337 -0.00001 0.00004 -0.00006 -0.00002 2.94335 R13 2.72852 -0.00001 -0.00004 -0.00005 -0.00009 2.72843 R14 2.09149 0.00000 -0.00002 0.00003 0.00001 2.09149 R15 2.72838 -0.00001 -0.00001 -0.00001 -0.00002 2.72836 R16 2.09160 -0.00001 0.00002 -0.00003 -0.00001 2.09159 R17 2.91796 0.00002 0.00000 0.00008 0.00008 2.91804 R18 2.08777 -0.00001 -0.00003 -0.00001 -0.00004 2.08773 R19 2.08551 0.00000 0.00001 -0.00001 0.00001 2.08551 R20 2.08785 -0.00002 0.00001 -0.00006 -0.00005 2.08780 R21 2.08542 0.00002 0.00002 0.00004 0.00006 2.08549 R22 2.71851 0.00000 0.00003 -0.00007 -0.00004 2.71847 R23 2.71848 0.00001 0.00002 0.00003 0.00005 2.71853 R24 2.07705 -0.00001 -0.00001 -0.00004 -0.00006 2.07700 R25 2.07759 0.00000 0.00000 0.00000 0.00000 2.07759 A1 1.99985 0.00000 0.00001 -0.00003 -0.00001 1.99984 A2 2.20334 -0.00001 0.00000 -0.00004 -0.00004 2.20330 A3 2.07988 0.00001 -0.00001 0.00006 0.00005 2.07993 A4 1.99983 0.00000 0.00002 -0.00002 0.00000 1.99983 A5 2.20327 0.00000 -0.00003 -0.00002 -0.00005 2.20322 A6 2.07997 0.00001 0.00001 0.00004 0.00005 2.08002 A7 1.84528 0.00000 0.00000 0.00008 0.00009 1.84536 A8 1.87383 0.00000 -0.00004 0.00006 0.00002 1.87385 A9 1.97480 0.00000 0.00000 -0.00005 -0.00004 1.97476 A10 1.90749 0.00000 -0.00003 -0.00001 -0.00004 1.90745 A11 1.92812 -0.00001 -0.00005 -0.00011 -0.00015 1.92796 A12 1.93111 0.00000 0.00010 0.00003 0.00013 1.93124 A13 1.84539 0.00000 0.00003 0.00003 0.00006 1.84545 A14 1.87396 0.00000 -0.00006 -0.00001 -0.00007 1.87389 A15 1.97466 0.00000 0.00013 -0.00004 0.00008 1.97475 A16 1.90731 0.00000 -0.00001 0.00003 0.00002 1.90732 A17 1.92792 0.00000 -0.00002 0.00001 0.00000 1.92792 A18 1.93138 0.00000 -0.00007 -0.00001 -0.00008 1.93130 A19 1.91454 0.00000 -0.00003 0.00001 -0.00002 1.91451 A20 1.95062 0.00001 0.00010 0.00011 0.00020 1.95082 A21 1.95129 -0.00001 -0.00008 -0.00014 -0.00022 1.95107 A22 1.83637 0.00000 -0.00002 0.00003 0.00000 1.83637 A23 1.99161 0.00001 0.00007 0.00003 0.00011 1.99172 A24 1.81456 0.00000 -0.00002 -0.00002 -0.00004 1.81452 A25 1.91453 0.00000 0.00006 -0.00005 0.00001 1.91455 A26 1.95094 0.00000 -0.00002 -0.00003 -0.00005 1.95090 A27 1.95098 0.00000 -0.00002 0.00001 -0.00001 1.95097 A28 1.83640 0.00000 0.00000 -0.00003 -0.00002 1.83638 A29 1.99162 0.00000 -0.00002 0.00008 0.00006 1.99168 A30 1.81454 0.00000 -0.00002 0.00002 0.00000 1.81454 A31 1.91991 -0.00001 -0.00002 -0.00007 -0.00009 1.91982 A32 1.90694 0.00000 0.00004 -0.00001 0.00003 1.90697 A33 1.91151 0.00000 0.00002 0.00001 0.00003 1.91154 A34 1.93615 0.00000 -0.00003 0.00005 0.00003 1.93617 A35 1.92918 0.00001 0.00001 0.00005 0.00006 1.92924 A36 1.85910 0.00000 -0.00002 -0.00003 -0.00005 1.85905 A37 1.91980 0.00000 0.00005 -0.00001 0.00004 1.91983 A38 1.90687 0.00000 0.00004 -0.00002 0.00002 1.90690 A39 1.91166 0.00000 0.00000 0.00001 0.00001 1.91168 A40 1.93603 0.00001 0.00003 0.00005 0.00008 1.93612 A41 1.92928 0.00000 -0.00003 0.00001 -0.00002 1.92926 A42 1.85915 -0.00001 -0.00010 -0.00005 -0.00015 1.85900 A43 1.91069 0.00001 0.00003 -0.00004 -0.00001 1.91068 A44 1.91066 0.00000 0.00001 -0.00002 0.00000 1.91065 A45 1.87067 -0.00001 -0.00005 -0.00003 -0.00007 1.87060 A46 1.91189 0.00000 0.00007 -0.00001 0.00006 1.91195 A47 1.87370 -0.00001 -0.00003 -0.00009 -0.00013 1.87357 A48 1.91191 0.00001 0.00000 0.00004 0.00004 1.91195 A49 1.87347 0.00001 -0.00001 0.00006 0.00005 1.87352 A50 2.01651 0.00000 0.00001 0.00003 0.00003 2.01654 D1 -0.00010 0.00000 -0.00003 0.00010 0.00007 -0.00003 D2 -3.12559 0.00000 0.00010 0.00018 0.00028 -3.12531 D3 3.12531 0.00000 0.00001 -0.00007 -0.00006 3.12525 D4 -0.00018 0.00000 0.00014 0.00001 0.00015 -0.00002 D5 -1.03100 0.00000 0.00002 -0.00006 -0.00004 -1.03104 D6 1.00384 0.00000 -0.00001 -0.00002 -0.00002 1.00381 D7 3.13997 0.00000 -0.00005 -0.00007 -0.00012 3.13985 D8 2.12554 0.00000 -0.00002 0.00010 0.00008 2.12562 D9 -2.12281 0.00000 -0.00004 0.00014 0.00010 -2.12272 D10 0.01332 0.00000 -0.00009 0.00009 0.00000 0.01332 D11 1.03123 0.00000 -0.00006 -0.00006 -0.00012 1.03111 D12 -1.00370 -0.00001 -0.00001 -0.00011 -0.00013 -1.00383 D13 -3.13949 -0.00001 -0.00012 -0.00016 -0.00028 -3.13977 D14 -2.12524 0.00000 -0.00019 -0.00013 -0.00032 -2.12556 D15 2.12302 -0.00001 -0.00014 -0.00019 -0.00033 2.12269 D16 -0.01278 -0.00001 -0.00024 -0.00024 -0.00048 -0.01326 D17 -0.97677 0.00000 0.00010 0.00000 0.00010 -0.97667 D18 -3.00680 -0.00001 0.00007 0.00008 0.00014 -3.00666 D19 1.25047 0.00000 0.00011 0.00007 0.00018 1.25065 D20 1.03523 0.00000 0.00004 0.00011 0.00015 1.03538 D21 -0.99481 0.00000 0.00001 0.00019 0.00019 -0.99461 D22 -3.02071 0.00001 0.00005 0.00018 0.00023 -3.02048 D23 -3.11925 0.00000 0.00012 0.00006 0.00019 -3.11907 D24 1.13390 0.00000 0.00009 0.00014 0.00023 1.13413 D25 -0.89201 0.00001 0.00013 0.00014 0.00027 -0.89174 D26 0.95512 0.00000 0.00004 -0.00007 -0.00003 0.95509 D27 3.08446 0.00000 0.00002 -0.00006 -0.00004 3.08442 D28 -1.16851 0.00000 0.00003 -0.00010 -0.00006 -1.16857 D29 -1.03848 0.00000 0.00007 -0.00019 -0.00012 -1.03860 D30 1.09086 0.00000 0.00005 -0.00018 -0.00013 1.09073 D31 3.12107 -0.00001 0.00006 -0.00022 -0.00016 3.12092 D32 3.11781 0.00000 0.00008 -0.00007 0.00001 3.11782 D33 -1.03604 0.00000 0.00006 -0.00006 0.00001 -1.03603 D34 0.99418 0.00000 0.00007 -0.00009 -0.00002 0.99416 D35 0.97640 0.00000 0.00002 0.00001 0.00003 0.97642 D36 3.00620 0.00000 0.00003 0.00011 0.00014 3.00633 D37 -1.25107 0.00000 0.00001 0.00007 0.00008 -1.25100 D38 -1.03573 -0.00001 0.00008 -0.00001 0.00007 -1.03566 D39 0.99407 0.00000 0.00009 0.00009 0.00018 0.99425 D40 3.01999 0.00000 0.00007 0.00005 0.00012 3.02011 D41 3.11868 0.00000 0.00018 -0.00002 0.00016 3.11884 D42 -1.13471 0.00001 0.00019 0.00008 0.00027 -1.13444 D43 0.89121 0.00000 0.00017 0.00004 0.00021 0.89142 D44 -0.95473 0.00000 0.00004 -0.00015 -0.00011 -0.95484 D45 -3.08381 -0.00001 -0.00005 -0.00020 -0.00025 -3.08406 D46 1.16905 0.00000 0.00004 -0.00013 -0.00009 1.16896 D47 1.03898 0.00000 0.00004 -0.00010 -0.00007 1.03891 D48 -1.09010 0.00000 -0.00006 -0.00015 -0.00021 -1.09031 D49 -3.12042 0.00000 0.00003 -0.00009 -0.00005 -3.12047 D50 -3.11751 0.00000 -0.00003 -0.00008 -0.00011 -3.11762 D51 1.03660 -0.00001 -0.00013 -0.00013 -0.00026 1.03635 D52 -0.99372 0.00000 -0.00004 -0.00006 -0.00010 -0.99382 D53 0.00021 0.00001 -0.00007 0.00001 -0.00006 0.00015 D54 2.10133 0.00001 -0.00005 -0.00007 -0.00012 2.10120 D55 -2.20416 0.00001 -0.00008 -0.00003 -0.00011 -2.20426 D56 -2.10050 0.00000 -0.00015 -0.00014 -0.00029 -2.10079 D57 0.00062 0.00000 -0.00014 -0.00021 -0.00035 0.00026 D58 1.97832 0.00000 -0.00017 -0.00017 -0.00034 1.97798 D59 2.20500 -0.00001 -0.00015 -0.00015 -0.00030 2.20470 D60 -1.97707 -0.00001 -0.00013 -0.00023 -0.00036 -1.97743 D61 0.00063 -0.00001 -0.00016 -0.00018 -0.00034 0.00029 D62 -1.88114 0.00000 0.00016 0.00023 0.00039 -1.88075 D63 0.19560 0.00001 0.00016 0.00031 0.00047 0.19607 D64 2.29449 0.00001 0.00023 0.00035 0.00057 2.29507 D65 1.88031 0.00000 0.00014 -0.00004 0.00010 1.88041 D66 -0.19663 0.00000 0.00007 0.00005 0.00012 -0.19651 D67 -2.29554 0.00000 0.00010 -0.00003 0.00006 -2.29547 D68 -0.00028 0.00000 -0.00005 0.00017 0.00012 -0.00016 D69 2.11138 0.00000 0.00005 0.00018 0.00023 2.11161 D70 -2.11353 0.00000 -0.00007 0.00016 0.00009 -2.11344 D71 -2.11218 0.00000 -0.00007 0.00020 0.00012 -2.11205 D72 -0.00052 0.00000 0.00003 0.00020 0.00023 -0.00028 D73 2.05775 0.00000 -0.00009 0.00018 0.00009 2.05785 D74 2.11279 0.00000 -0.00004 0.00017 0.00014 2.11293 D75 -2.05873 0.00000 0.00007 0.00018 0.00025 -2.05849 D76 -0.00046 0.00000 -0.00005 0.00015 0.00010 -0.00036 D77 -0.32213 0.00000 -0.00012 -0.00028 -0.00040 -0.32253 D78 1.75084 0.00000 -0.00010 -0.00026 -0.00036 1.75048 D79 -2.33024 0.00000 -0.00007 -0.00029 -0.00037 -2.33060 D80 0.32255 0.00000 0.00002 0.00014 0.00016 0.32271 D81 -1.75040 0.00000 -0.00004 0.00014 0.00010 -1.75029 D82 2.33082 -0.00001 -0.00005 0.00005 0.00000 2.33082 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000768 0.001800 YES RMS Displacement 0.000143 0.001200 YES Predicted change in Energy=-3.480331D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.342 -DE/DX = 0.0 ! ! R2 R(1,4) 1.5178 -DE/DX = 0.0 ! ! R3 R(1,16) 1.0781 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5178 -DE/DX = 0.0 ! ! R5 R(2,17) 1.0782 -DE/DX = 0.0 ! ! R6 R(3,6) 1.5538 -DE/DX = 0.0 ! ! R7 R(3,7) 1.5507 -DE/DX = 0.0 ! ! R8 R(3,18) 1.1071 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5538 -DE/DX = 0.0 ! ! R10 R(4,8) 1.5507 -DE/DX = 0.0 ! ! R11 R(4,19) 1.1071 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5576 -DE/DX = 0.0 ! ! R13 R(5,9) 1.4439 -DE/DX = 0.0 ! ! R14 R(5,20) 1.1068 -DE/DX = 0.0 ! ! R15 R(6,10) 1.4438 -DE/DX = 0.0 ! ! R16 R(6,21) 1.1068 -DE/DX = 0.0 ! ! R17 R(7,8) 1.5441 -DE/DX = 0.0 ! ! R18 R(7,14) 1.1048 -DE/DX = 0.0 ! ! R19 R(7,15) 1.1036 -DE/DX = 0.0 ! ! R20 R(8,12) 1.1048 -DE/DX = 0.0 ! ! R21 R(8,13) 1.1036 -DE/DX = 0.0 ! ! R22 R(9,11) 1.4386 -DE/DX = 0.0 ! ! R23 R(10,11) 1.4386 -DE/DX = 0.0 ! ! R24 R(11,22) 1.0991 -DE/DX = 0.0 ! ! R25 R(11,23) 1.0994 -DE/DX = 0.0 ! ! A1 A(2,1,4) 114.5832 -DE/DX = 0.0 ! ! A2 A(2,1,16) 126.242 -DE/DX = 0.0 ! ! A3 A(4,1,16) 119.1685 -DE/DX = 0.0 ! ! A4 A(1,2,3) 114.5818 -DE/DX = 0.0 ! ! A5 A(1,2,17) 126.2383 -DE/DX = 0.0 ! ! A6 A(3,2,17) 119.1736 -DE/DX = 0.0 ! ! A7 A(2,3,6) 105.7265 -DE/DX = 0.0 ! ! A8 A(2,3,7) 107.3625 -DE/DX = 0.0 ! ! A9 A(2,3,18) 113.1476 -DE/DX = 0.0 ! ! A10 A(6,3,7) 109.2913 -DE/DX = 0.0 ! ! A11 A(6,3,18) 110.4729 -DE/DX = 0.0 ! ! A12 A(7,3,18) 110.6447 -DE/DX = 0.0 ! ! A13 A(1,4,5) 105.7332 -DE/DX = 0.0 ! ! A14 A(1,4,8) 107.37 -DE/DX = 0.0 ! ! A15 A(1,4,19) 113.14 -DE/DX = 0.0 ! ! A16 A(5,4,8) 109.2807 -DE/DX = 0.0 ! ! A17 A(5,4,19) 110.4617 -DE/DX = 0.0 ! ! A18 A(8,4,19) 110.6597 -DE/DX = 0.0 ! ! A19 A(4,5,6) 109.6948 -DE/DX = 0.0 ! ! A20 A(4,5,9) 111.7622 -DE/DX = 0.0 ! ! A21 A(4,5,20) 111.8009 -DE/DX = 0.0 ! ! A22 A(6,5,9) 105.2161 -DE/DX = 0.0 ! ! A23 A(6,5,20) 114.1109 -DE/DX = 0.0 ! ! A24 A(9,5,20) 103.9663 -DE/DX = 0.0 ! ! A25 A(3,6,5) 109.6947 -DE/DX = 0.0 ! ! A26 A(3,6,10) 111.7809 -DE/DX = 0.0 ! ! A27 A(3,6,21) 111.7828 -DE/DX = 0.0 ! ! A28 A(5,6,10) 105.2181 -DE/DX = 0.0 ! ! A29 A(5,6,21) 114.1115 -DE/DX = 0.0 ! ! A30 A(10,6,21) 103.9656 -DE/DX = 0.0 ! ! A31 A(3,7,8) 110.0028 -DE/DX = 0.0 ! ! A32 A(3,7,14) 109.2599 -DE/DX = 0.0 ! ! A33 A(3,7,15) 109.5214 -DE/DX = 0.0 ! ! A34 A(8,7,14) 110.933 -DE/DX = 0.0 ! ! A35 A(8,7,15) 110.5338 -DE/DX = 0.0 ! ! A36 A(14,7,15) 106.5185 -DE/DX = 0.0 ! ! A37 A(4,8,7) 109.9962 -DE/DX = 0.0 ! ! A38 A(4,8,12) 109.2557 -DE/DX = 0.0 ! ! A39 A(4,8,13) 109.5302 -DE/DX = 0.0 ! ! A40 A(7,8,12) 110.9266 -DE/DX = 0.0 ! ! A41 A(7,8,13) 110.5396 -DE/DX = 0.0 ! ! A42 A(12,8,13) 106.5214 -DE/DX = 0.0 ! ! A43 A(5,9,11) 109.4745 -DE/DX = 0.0 ! ! A44 A(6,10,11) 109.4725 -DE/DX = 0.0 ! ! A45 A(9,11,10) 107.1817 -DE/DX = 0.0 ! ! A46 A(9,11,22) 109.5431 -DE/DX = 0.0 ! ! A47 A(9,11,23) 107.355 -DE/DX = 0.0 ! ! A48 A(10,11,22) 109.5445 -DE/DX = 0.0 ! ! A49 A(10,11,23) 107.3418 -DE/DX = 0.0 ! ! A50 A(22,11,23) 115.5375 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) -0.0058 -DE/DX = 0.0 ! ! D2 D(4,1,2,17) -179.083 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) 179.0672 -DE/DX = 0.0 ! ! D4 D(16,1,2,17) -0.0101 -DE/DX = 0.0 ! ! D5 D(2,1,4,5) -59.0718 -DE/DX = 0.0 ! ! D6 D(2,1,4,8) 57.5155 -DE/DX = 0.0 ! ! D7 D(2,1,4,19) 179.9069 -DE/DX = 0.0 ! ! D8 D(16,1,4,5) 121.7845 -DE/DX = 0.0 ! ! D9 D(16,1,4,8) -121.6282 -DE/DX = 0.0 ! ! D10 D(16,1,4,19) 0.7631 -DE/DX = 0.0 ! ! D11 D(1,2,3,6) 59.0851 -DE/DX = 0.0 ! ! D12 D(1,2,3,7) -57.5077 -DE/DX = 0.0 ! ! D13 D(1,2,3,18) -179.8797 -DE/DX = 0.0 ! ! D14 D(17,2,3,6) -121.7673 -DE/DX = 0.0 ! ! D15 D(17,2,3,7) 121.64 -DE/DX = 0.0 ! ! D16 D(17,2,3,18) -0.7321 -DE/DX = 0.0 ! ! D17 D(2,3,6,5) -55.9646 -DE/DX = 0.0 ! ! D18 D(2,3,6,10) -172.2772 -DE/DX = 0.0 ! ! D19 D(2,3,6,21) 71.6469 -DE/DX = 0.0 ! ! D20 D(7,3,6,5) 59.3144 -DE/DX = 0.0 ! ! D21 D(7,3,6,10) -56.9982 -DE/DX = 0.0 ! ! D22 D(7,3,6,21) -173.0741 -DE/DX = 0.0 ! ! D23 D(18,3,6,5) -178.7199 -DE/DX = 0.0 ! ! D24 D(18,3,6,10) 64.9675 -DE/DX = 0.0 ! ! D25 D(18,3,6,21) -51.1084 -DE/DX = 0.0 ! ! D26 D(2,3,7,8) 54.7246 -DE/DX = 0.0 ! ! D27 D(2,3,7,14) 176.7264 -DE/DX = 0.0 ! ! D28 D(2,3,7,15) -66.9508 -DE/DX = 0.0 ! ! D29 D(6,3,7,8) -59.5004 -DE/DX = 0.0 ! ! D30 D(6,3,7,14) 62.5015 -DE/DX = 0.0 ! ! D31 D(6,3,7,15) 178.8243 -DE/DX = 0.0 ! ! D32 D(18,3,7,8) 178.6374 -DE/DX = 0.0 ! ! D33 D(18,3,7,14) -59.3607 -DE/DX = 0.0 ! ! D34 D(18,3,7,15) 56.9621 -DE/DX = 0.0 ! ! D35 D(1,4,5,6) 55.9434 -DE/DX = 0.0 ! ! D36 D(1,4,5,9) 172.2424 -DE/DX = 0.0 ! ! D37 D(1,4,5,20) -71.6812 -DE/DX = 0.0 ! ! D38 D(8,4,5,6) -59.3428 -DE/DX = 0.0 ! ! D39 D(8,4,5,9) 56.9563 -DE/DX = 0.0 ! ! D40 D(8,4,5,20) 173.0327 -DE/DX = 0.0 ! ! D41 D(19,4,5,6) 178.6871 -DE/DX = 0.0 ! ! D42 D(19,4,5,9) -65.0139 -DE/DX = 0.0 ! ! D43 D(19,4,5,20) 51.0626 -DE/DX = 0.0 ! ! D44 D(1,4,8,7) -54.7023 -DE/DX = 0.0 ! ! D45 D(1,4,8,12) -176.6892 -DE/DX = 0.0 ! ! D46 D(1,4,8,13) 66.9817 -DE/DX = 0.0 ! ! D47 D(5,4,8,7) 59.5291 -DE/DX = 0.0 ! ! D48 D(5,4,8,12) -62.4579 -DE/DX = 0.0 ! ! D49 D(5,4,8,13) -178.7869 -DE/DX = 0.0 ! ! D50 D(19,4,8,7) -178.62 -DE/DX = 0.0 ! ! D51 D(19,4,8,12) 59.393 -DE/DX = 0.0 ! ! D52 D(19,4,8,13) -56.936 -DE/DX = 0.0 ! ! D53 D(4,5,6,3) 0.0121 -DE/DX = 0.0 ! ! D54 D(4,5,6,10) 120.3972 -DE/DX = 0.0 ! ! D55 D(4,5,6,21) -126.2888 -DE/DX = 0.0 ! ! D56 D(9,5,6,3) -120.3497 -DE/DX = 0.0 ! ! D57 D(9,5,6,10) 0.0354 -DE/DX = 0.0 ! ! D58 D(9,5,6,21) 113.3493 -DE/DX = 0.0 ! ! D59 D(20,5,6,3) 126.3369 -DE/DX = 0.0 ! ! D60 D(20,5,6,10) -113.278 -DE/DX = 0.0 ! ! D61 D(20,5,6,21) 0.036 -DE/DX = 0.0 ! ! D62 D(4,5,9,11) -107.7815 -DE/DX = 0.0 ! ! D63 D(6,5,9,11) 11.2072 -DE/DX = 0.0 ! ! D64 D(20,5,9,11) 131.4648 -DE/DX = 0.0 ! ! D65 D(3,6,10,11) 107.734 -DE/DX = 0.0 ! ! D66 D(5,6,10,11) -11.2658 -DE/DX = 0.0 ! ! D67 D(21,6,10,11) -131.5246 -DE/DX = 0.0 ! ! D68 D(3,7,8,4) -0.0159 -DE/DX = 0.0 ! ! D69 D(3,7,8,12) 120.9733 -DE/DX = 0.0 ! ! D70 D(3,7,8,13) -121.0964 -DE/DX = 0.0 ! ! D71 D(14,7,8,4) -121.0188 -DE/DX = 0.0 ! ! D72 D(14,7,8,12) -0.0297 -DE/DX = 0.0 ! ! D73 D(14,7,8,13) 117.9006 -DE/DX = 0.0 ! ! D74 D(15,7,8,4) 121.0542 -DE/DX = 0.0 ! ! D75 D(15,7,8,12) -117.9566 -DE/DX = 0.0 ! ! D76 D(15,7,8,13) -0.0263 -DE/DX = 0.0 ! ! D77 D(5,9,11,10) -18.4565 -DE/DX = 0.0 ! ! D78 D(5,9,11,22) 100.3156 -DE/DX = 0.0 ! ! D79 D(5,9,11,23) -133.5127 -DE/DX = 0.0 ! ! D80 D(6,10,11,9) 18.4808 -DE/DX = 0.0 ! ! D81 D(6,10,11,22) -100.2903 -DE/DX = 0.0 ! ! D82 D(6,10,11,23) 133.5459 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.434579 -0.229695 0.284323 2 6 0 -3.557959 1.105082 0.219630 3 6 0 -2.244376 1.863763 0.270121 4 6 0 -2.004880 -0.727010 0.395550 5 6 0 -1.273944 -0.194112 -0.867778 6 6 0 -1.417311 1.355022 -0.942870 7 6 0 -1.527211 1.460364 1.584554 8 6 0 -1.385026 -0.075399 1.658800 9 8 0 0.147452 -0.440681 -0.807795 10 8 0 -0.065735 1.862250 -0.920289 11 6 0 0.839876 0.798823 -0.576132 12 1 0 -0.323076 -0.370067 1.736981 13 1 0 -1.886699 -0.467566 2.560117 14 1 0 -0.538061 1.950777 1.625309 15 1 0 -2.100626 1.838247 2.448463 16 1 0 -4.240902 -0.945385 0.278186 17 1 0 -4.481510 1.657237 0.151890 18 1 0 -2.373798 2.962028 0.217276 19 1 0 -1.930945 -1.830363 0.448919 20 1 0 -1.598387 -0.723140 -1.784185 21 1 0 -1.825593 1.725326 -1.902684 22 1 0 1.110538 0.875767 0.486369 23 1 0 1.680259 0.842211 -1.283651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342028 0.000000 3 C 2.408184 1.517776 0.000000 4 C 1.517805 2.408228 2.604840 0.000000 5 C 2.448866 2.843780 2.543895 1.553784 0.000000 6 C 2.843713 2.448724 1.553770 2.543907 1.557565 7 C 2.860936 2.472484 1.550738 2.535055 2.969068 8 C 2.472582 2.861185 2.535204 1.550682 2.531803 9 O 3.750758 4.144280 3.491877 2.482450 1.443870 10 O 4.144446 3.750779 2.482651 3.492275 2.385613 11 C 4.479866 4.479730 3.370883 3.371197 2.353553 12 H 3.436768 3.865603 3.291362 2.180668 2.778467 13 H 2.762563 3.277836 3.287416 2.183261 3.492951 14 H 3.865556 3.436701 2.180738 3.291566 3.370097 15 H 3.277090 2.762073 2.183229 3.286969 3.976348 16 H 1.078149 2.162003 3.446374 2.249723 3.268100 17 H 2.161970 1.078152 2.249756 3.446404 3.841314 18 H 3.364052 2.202382 1.107127 3.711722 3.514006 19 H 2.202305 3.364014 3.711708 1.107115 2.200604 20 H 2.809593 3.346281 3.365938 2.217317 1.106768 21 H 3.345735 2.808916 2.217121 3.365705 2.249353 22 H 4.681983 4.681730 3.504048 3.504707 2.943486 23 H 5.456106 5.455995 4.342872 4.343089 3.158201 6 7 8 9 10 6 C 0.000000 7 C 2.532004 0.000000 8 C 2.969147 1.544117 0.000000 9 O 2.385640 3.484509 2.926775 0.000000 10 O 1.443796 2.927740 3.485214 2.315512 0.000000 11 C 2.353454 3.272506 3.272518 1.438572 1.438559 12 H 3.369701 2.196281 1.104844 2.588875 3.480022 13 H 3.976565 2.190404 1.103559 3.934631 4.566966 14 H 2.779127 1.104800 2.196329 3.479799 2.590560 15 H 3.493074 1.103603 2.190363 4.566244 3.935715 16 H 3.841291 3.854652 3.289224 4.548816 5.172154 17 H 3.267897 3.289250 3.854999 5.171996 4.548700 18 H 2.200744 2.200262 3.504515 4.357281 2.798343 19 H 3.513912 3.504505 2.200395 2.798264 4.357652 20 H 2.249301 4.015116 3.509877 2.020166 3.127231 21 H 1.106825 3.509994 4.015081 3.127822 2.020135 22 H 2.943201 2.916416 2.916702 2.082170 2.082176 23 H 3.158171 4.347019 4.346953 2.054690 2.054509 11 12 13 14 15 11 C 0.000000 12 H 2.840643 0.000000 13 H 4.344422 1.769738 0.000000 14 H 2.841135 2.333454 2.922511 0.000000 15 H 4.344551 2.922762 2.318406 1.769705 0.000000 16 H 5.439340 4.220004 3.313275 4.890146 4.127892 17 H 5.439121 4.890301 4.128849 4.219943 3.312948 18 H 3.954321 4.197359 4.181900 2.524900 2.513107 19 H 3.954845 2.525235 2.513230 4.197743 4.181587 20 H 3.117834 3.761607 4.361353 4.460804 4.972751 21 H 3.118152 4.460425 4.972836 3.762353 4.361293 22 H 1.099130 2.274067 3.884379 2.273920 3.884296 23 H 1.099414 3.821936 5.404929 3.822554 5.405170 16 17 18 19 20 16 H 0.000000 17 H 2.616770 0.000000 18 H 4.331011 2.479759 0.000000 19 H 2.479563 4.330931 4.818380 0.000000 20 H 3.359412 4.210342 4.264688 2.514616 0.000000 21 H 4.209823 3.358542 2.514794 4.264277 2.461838 22 H 5.656664 5.656287 4.070074 4.071261 3.879458 23 H 6.379262 6.379063 4.814747 4.815106 3.667475 21 22 23 21 H 0.000000 22 H 3.879457 0.000000 23 H 3.667981 1.859753 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.021377 0.670418 0.659448 2 6 0 -2.021176 -0.671609 0.658722 3 6 0 -0.792858 -1.302468 0.028725 4 6 0 -0.793174 1.302372 0.030253 5 6 0 0.417593 0.778389 0.851065 6 6 0 0.417671 -0.779176 0.850300 7 6 0 -0.693649 -0.771152 -1.424771 8 6 0 -0.693597 0.772964 -1.423854 9 8 0 1.675156 1.157707 0.251554 10 8 0 1.675567 -1.157805 0.251230 11 6 0 2.294654 0.000135 -0.336443 12 1 0 0.225331 1.167831 -1.893248 13 1 0 -1.540105 1.160534 -2.016354 14 1 0 0.224934 -1.165622 -1.895071 15 1 0 -1.540521 -1.157872 -2.017388 16 1 0 -2.801626 1.307492 1.043835 17 1 0 -2.801206 -1.309277 1.042574 18 1 0 -0.818325 -2.409255 0.038865 19 1 0 -0.818909 2.409124 0.042098 20 1 0 0.456023 1.230015 1.860764 21 1 0 0.455515 -1.231823 1.859626 22 1 0 2.118891 0.000269 -1.421428 23 1 0 3.349684 0.000126 -0.027216 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9948158 1.1848616 1.0821524 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16227 -1.10533 -1.04688 -0.97066 -0.95942 Alpha occ. eigenvalues -- -0.94987 -0.85909 -0.80710 -0.77378 -0.76133 Alpha occ. eigenvalues -- -0.66504 -0.64968 -0.63611 -0.61520 -0.56585 Alpha occ. eigenvalues -- -0.56243 -0.55613 -0.51825 -0.51800 -0.50282 Alpha occ. eigenvalues -- -0.49214 -0.48782 -0.47041 -0.46948 -0.43645 Alpha occ. eigenvalues -- -0.41418 -0.41378 -0.38132 -0.38062 -0.35623 Alpha virt. eigenvalues -- 0.02851 0.05997 0.08033 0.11105 0.12192 Alpha virt. eigenvalues -- 0.12542 0.13407 0.13938 0.14476 0.14675 Alpha virt. eigenvalues -- 0.15435 0.16558 0.17454 0.18614 0.19248 Alpha virt. eigenvalues -- 0.19605 0.20205 0.20288 0.20507 0.20908 Alpha virt. eigenvalues -- 0.22151 0.22224 0.22338 0.22459 0.23382 Alpha virt. eigenvalues -- 0.23427 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.172505 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.172514 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.122143 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.122101 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.897352 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.897378 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.256662 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.256652 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.486870 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 6.486803 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 3.770476 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859105 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.866129 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.859152 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.866125 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.853454 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.853454 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.860101 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.860112 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.862254 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.862232 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.888602 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.867823 Mulliken charges: 1 1 C -0.172505 2 C -0.172514 3 C -0.122143 4 C -0.122101 5 C 0.102648 6 C 0.102622 7 C -0.256662 8 C -0.256652 9 O -0.486870 10 O -0.486803 11 C 0.229524 12 H 0.140895 13 H 0.133871 14 H 0.140848 15 H 0.133875 16 H 0.146546 17 H 0.146546 18 H 0.139899 19 H 0.139888 20 H 0.137746 21 H 0.137768 22 H 0.111398 23 H 0.132177 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.025959 2 C -0.025968 3 C 0.017756 4 C 0.017787 5 C 0.240394 6 C 0.240390 7 C 0.018061 8 C 0.018114 9 O -0.486870 10 O -0.486803 11 C 0.473099 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6024 Y= -0.0003 Z= -0.4162 Tot= 1.6556 N-N= 3.891761159293D+02 E-N=-7.019052614571D+02 KE=-3.769898499053D+01 1|1| IMPERIAL COLLEGE-CHWS-107|FOpt|RPM6|ZDO|C9H12O2|WLT113|15-Feb-201 7|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine||WLT_exe rcise 2_exo product_opt||0,1|C,-3.4345792705,-0.2296950887,0.284322805 1|C,-3.5579586697,1.105082461,0.2196303958|C,-2.2443760519,1.863762608 5,0.2701214291|C,-2.0048803934,-0.7270098219,0.3955498538|C,-1.2739442 765,-0.1941119986,-0.8677777999|C,-1.4173107536,1.3550221645,-0.942869 7275|C,-1.5272108467,1.4603642332,1.5845537103|C,-1.3850264563,-0.0753 990339,1.6587997448|O,0.1474517395,-0.4406811942,-0.8077953675|O,-0.06 57350638,1.8622497791,-0.9202894421|C,0.8398758329,0.7988232904,-0.576 131531|H,-0.3230762203,-0.3700667386,1.7369814075|H,-1.886698687,-0.46 75663853,2.5601165526|H,-0.5380611946,1.9507770991,1.625309324|H,-2.10 06259992,1.8382468174,2.4484632798|H,-4.240901789,-0.9453850584,0.2781 856249|H,-4.4815101083,1.6572371791,0.1518900692|H,-2.3737984428,2.962 0278476,0.2172755221|H,-1.9309453499,-1.8303632265,0.4489192149|H,-1.5 983865462,-0.7231395488,-1.7841848518|H,-1.8255925717,1.7253258348,-1. 9026836364|H,1.1105383806,0.8757666172,0.4863693798|H,1.6802589183,0.8 422108831,-1.2836514873||Version=EM64W-G09RevD.01|State=1-A|HF=-0.1136 716|RMSD=6.395e-009|RMSF=1.620e-005|Dipole=-0.5105609,-0.0275167,0.403 5463|PG=C01 [X(C9H12O2)]||@ MAN IS A SINGULAR CREATURE. HE HAS A SET OF GIFTS WHICH MAKE HIM UNIQUE AMONG THE ANIMALS: SO THAT, UNLIKE THEM, HE IS NOT A FIGURE IN THE LANDSCAPE -- HE IS A SHAPER OF THE LANDSCAPE. -- JACOB BRONOWSKI Job cpu time: 0 days 0 hours 2 minutes 4.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 15 14:24:22 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\WLT_exercise 2_exo product_opt.chk" ------------------------------ WLT_exercise 2_exo product_opt ------------------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-3.4345792705,-0.2296950887,0.2843228051 C,0,-3.5579586697,1.105082461,0.2196303958 C,0,-2.2443760519,1.8637626085,0.2701214291 C,0,-2.0048803934,-0.7270098219,0.3955498538 C,0,-1.2739442765,-0.1941119986,-0.8677777999 C,0,-1.4173107536,1.3550221645,-0.9428697275 C,0,-1.5272108467,1.4603642332,1.5845537103 C,0,-1.3850264563,-0.0753990339,1.6587997448 O,0,0.1474517395,-0.4406811942,-0.8077953675 O,0,-0.0657350638,1.8622497791,-0.9202894421 C,0,0.8398758329,0.7988232904,-0.576131531 H,0,-0.3230762203,-0.3700667386,1.7369814075 H,0,-1.886698687,-0.4675663853,2.5601165526 H,0,-0.5380611946,1.9507770991,1.625309324 H,0,-2.1006259992,1.8382468174,2.4484632798 H,0,-4.240901789,-0.9453850584,0.2781856249 H,0,-4.4815101083,1.6572371791,0.1518900692 H,0,-2.3737984428,2.9620278476,0.2172755221 H,0,-1.9309453499,-1.8303632265,0.4489192149 H,0,-1.5983865462,-0.7231395488,-1.7841848518 H,0,-1.8255925717,1.7253258348,-1.9026836364 H,0,1.1105383806,0.8757666172,0.4863693798 H,0,1.6802589183,0.8422108831,-1.2836514873 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.342 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.5178 calculate D2E/DX2 analytically ! ! R3 R(1,16) 1.0781 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.5178 calculate D2E/DX2 analytically ! ! R5 R(2,17) 1.0782 calculate D2E/DX2 analytically ! ! R6 R(3,6) 1.5538 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.5507 calculate D2E/DX2 analytically ! ! R8 R(3,18) 1.1071 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5538 calculate D2E/DX2 analytically ! ! R10 R(4,8) 1.5507 calculate D2E/DX2 analytically ! ! R11 R(4,19) 1.1071 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.5576 calculate D2E/DX2 analytically ! ! R13 R(5,9) 1.4439 calculate D2E/DX2 analytically ! ! R14 R(5,20) 1.1068 calculate D2E/DX2 analytically ! ! R15 R(6,10) 1.4438 calculate D2E/DX2 analytically ! ! R16 R(6,21) 1.1068 calculate D2E/DX2 analytically ! ! R17 R(7,8) 1.5441 calculate D2E/DX2 analytically ! ! R18 R(7,14) 1.1048 calculate D2E/DX2 analytically ! ! R19 R(7,15) 1.1036 calculate D2E/DX2 analytically ! ! R20 R(8,12) 1.1048 calculate D2E/DX2 analytically ! ! R21 R(8,13) 1.1036 calculate D2E/DX2 analytically ! ! R22 R(9,11) 1.4386 calculate D2E/DX2 analytically ! ! R23 R(10,11) 1.4386 calculate D2E/DX2 analytically ! ! R24 R(11,22) 1.0991 calculate D2E/DX2 analytically ! ! R25 R(11,23) 1.0994 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 114.5832 calculate D2E/DX2 analytically ! ! A2 A(2,1,16) 126.242 calculate D2E/DX2 analytically ! ! A3 A(4,1,16) 119.1685 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 114.5818 calculate D2E/DX2 analytically ! ! A5 A(1,2,17) 126.2383 calculate D2E/DX2 analytically ! ! A6 A(3,2,17) 119.1736 calculate D2E/DX2 analytically ! ! A7 A(2,3,6) 105.7265 calculate D2E/DX2 analytically ! ! A8 A(2,3,7) 107.3625 calculate D2E/DX2 analytically ! ! A9 A(2,3,18) 113.1476 calculate D2E/DX2 analytically ! ! A10 A(6,3,7) 109.2913 calculate D2E/DX2 analytically ! ! A11 A(6,3,18) 110.4729 calculate D2E/DX2 analytically ! ! A12 A(7,3,18) 110.6447 calculate D2E/DX2 analytically ! ! A13 A(1,4,5) 105.7332 calculate D2E/DX2 analytically ! ! A14 A(1,4,8) 107.37 calculate D2E/DX2 analytically ! ! A15 A(1,4,19) 113.14 calculate D2E/DX2 analytically ! ! A16 A(5,4,8) 109.2807 calculate D2E/DX2 analytically ! ! A17 A(5,4,19) 110.4617 calculate D2E/DX2 analytically ! ! A18 A(8,4,19) 110.6597 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 109.6948 calculate D2E/DX2 analytically ! ! A20 A(4,5,9) 111.7622 calculate D2E/DX2 analytically ! ! A21 A(4,5,20) 111.8009 calculate D2E/DX2 analytically ! ! A22 A(6,5,9) 105.2161 calculate D2E/DX2 analytically ! ! A23 A(6,5,20) 114.1109 calculate D2E/DX2 analytically ! ! A24 A(9,5,20) 103.9663 calculate D2E/DX2 analytically ! ! A25 A(3,6,5) 109.6947 calculate D2E/DX2 analytically ! ! A26 A(3,6,10) 111.7809 calculate D2E/DX2 analytically ! ! A27 A(3,6,21) 111.7828 calculate D2E/DX2 analytically ! ! A28 A(5,6,10) 105.2181 calculate D2E/DX2 analytically ! ! A29 A(5,6,21) 114.1115 calculate D2E/DX2 analytically ! ! A30 A(10,6,21) 103.9656 calculate D2E/DX2 analytically ! ! A31 A(3,7,8) 110.0028 calculate D2E/DX2 analytically ! ! A32 A(3,7,14) 109.2599 calculate D2E/DX2 analytically ! ! A33 A(3,7,15) 109.5214 calculate D2E/DX2 analytically ! ! A34 A(8,7,14) 110.933 calculate D2E/DX2 analytically ! ! A35 A(8,7,15) 110.5338 calculate D2E/DX2 analytically ! ! A36 A(14,7,15) 106.5185 calculate D2E/DX2 analytically ! ! A37 A(4,8,7) 109.9962 calculate D2E/DX2 analytically ! ! A38 A(4,8,12) 109.2557 calculate D2E/DX2 analytically ! ! A39 A(4,8,13) 109.5302 calculate D2E/DX2 analytically ! ! A40 A(7,8,12) 110.9266 calculate D2E/DX2 analytically ! ! A41 A(7,8,13) 110.5396 calculate D2E/DX2 analytically ! ! A42 A(12,8,13) 106.5214 calculate D2E/DX2 analytically ! ! A43 A(5,9,11) 109.4745 calculate D2E/DX2 analytically ! ! A44 A(6,10,11) 109.4725 calculate D2E/DX2 analytically ! ! A45 A(9,11,10) 107.1817 calculate D2E/DX2 analytically ! ! A46 A(9,11,22) 109.5431 calculate D2E/DX2 analytically ! ! A47 A(9,11,23) 107.355 calculate D2E/DX2 analytically ! ! A48 A(10,11,22) 109.5445 calculate D2E/DX2 analytically ! ! A49 A(10,11,23) 107.3418 calculate D2E/DX2 analytically ! ! A50 A(22,11,23) 115.5375 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,3) -0.0058 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,17) -179.083 calculate D2E/DX2 analytically ! ! D3 D(16,1,2,3) 179.0672 calculate D2E/DX2 analytically ! ! D4 D(16,1,2,17) -0.0101 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,5) -59.0718 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,8) 57.5155 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,19) 179.9069 calculate D2E/DX2 analytically ! ! D8 D(16,1,4,5) 121.7845 calculate D2E/DX2 analytically ! ! D9 D(16,1,4,8) -121.6282 calculate D2E/DX2 analytically ! ! D10 D(16,1,4,19) 0.7631 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,6) 59.0851 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,7) -57.5077 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,18) -179.8797 calculate D2E/DX2 analytically ! ! D14 D(17,2,3,6) -121.7673 calculate D2E/DX2 analytically ! ! D15 D(17,2,3,7) 121.64 calculate D2E/DX2 analytically ! ! D16 D(17,2,3,18) -0.7321 calculate D2E/DX2 analytically ! ! D17 D(2,3,6,5) -55.9646 calculate D2E/DX2 analytically ! ! D18 D(2,3,6,10) -172.2772 calculate D2E/DX2 analytically ! ! D19 D(2,3,6,21) 71.6469 calculate D2E/DX2 analytically ! ! D20 D(7,3,6,5) 59.3144 calculate D2E/DX2 analytically ! ! D21 D(7,3,6,10) -56.9982 calculate D2E/DX2 analytically ! ! D22 D(7,3,6,21) -173.0741 calculate D2E/DX2 analytically ! ! D23 D(18,3,6,5) -178.7199 calculate D2E/DX2 analytically ! ! D24 D(18,3,6,10) 64.9675 calculate D2E/DX2 analytically ! ! D25 D(18,3,6,21) -51.1084 calculate D2E/DX2 analytically ! ! D26 D(2,3,7,8) 54.7246 calculate D2E/DX2 analytically ! ! D27 D(2,3,7,14) 176.7264 calculate D2E/DX2 analytically ! ! D28 D(2,3,7,15) -66.9508 calculate D2E/DX2 analytically ! ! D29 D(6,3,7,8) -59.5004 calculate D2E/DX2 analytically ! ! D30 D(6,3,7,14) 62.5015 calculate D2E/DX2 analytically ! ! D31 D(6,3,7,15) 178.8243 calculate D2E/DX2 analytically ! ! D32 D(18,3,7,8) 178.6374 calculate D2E/DX2 analytically ! ! D33 D(18,3,7,14) -59.3607 calculate D2E/DX2 analytically ! ! D34 D(18,3,7,15) 56.9621 calculate D2E/DX2 analytically ! ! D35 D(1,4,5,6) 55.9434 calculate D2E/DX2 analytically ! ! D36 D(1,4,5,9) 172.2424 calculate D2E/DX2 analytically ! ! D37 D(1,4,5,20) -71.6812 calculate D2E/DX2 analytically ! ! D38 D(8,4,5,6) -59.3428 calculate D2E/DX2 analytically ! ! D39 D(8,4,5,9) 56.9563 calculate D2E/DX2 analytically ! ! D40 D(8,4,5,20) 173.0327 calculate D2E/DX2 analytically ! ! D41 D(19,4,5,6) 178.6871 calculate D2E/DX2 analytically ! ! D42 D(19,4,5,9) -65.0139 calculate D2E/DX2 analytically ! ! D43 D(19,4,5,20) 51.0626 calculate D2E/DX2 analytically ! ! D44 D(1,4,8,7) -54.7023 calculate D2E/DX2 analytically ! ! D45 D(1,4,8,12) -176.6892 calculate D2E/DX2 analytically ! ! D46 D(1,4,8,13) 66.9817 calculate D2E/DX2 analytically ! ! D47 D(5,4,8,7) 59.5291 calculate D2E/DX2 analytically ! ! D48 D(5,4,8,12) -62.4579 calculate D2E/DX2 analytically ! ! D49 D(5,4,8,13) -178.7869 calculate D2E/DX2 analytically ! ! D50 D(19,4,8,7) -178.62 calculate D2E/DX2 analytically ! ! D51 D(19,4,8,12) 59.393 calculate D2E/DX2 analytically ! ! D52 D(19,4,8,13) -56.936 calculate D2E/DX2 analytically ! ! D53 D(4,5,6,3) 0.0121 calculate D2E/DX2 analytically ! ! D54 D(4,5,6,10) 120.3972 calculate D2E/DX2 analytically ! ! D55 D(4,5,6,21) -126.2888 calculate D2E/DX2 analytically ! ! D56 D(9,5,6,3) -120.3497 calculate D2E/DX2 analytically ! ! D57 D(9,5,6,10) 0.0354 calculate D2E/DX2 analytically ! ! D58 D(9,5,6,21) 113.3493 calculate D2E/DX2 analytically ! ! D59 D(20,5,6,3) 126.3369 calculate D2E/DX2 analytically ! ! D60 D(20,5,6,10) -113.278 calculate D2E/DX2 analytically ! ! D61 D(20,5,6,21) 0.036 calculate D2E/DX2 analytically ! ! D62 D(4,5,9,11) -107.7815 calculate D2E/DX2 analytically ! ! D63 D(6,5,9,11) 11.2072 calculate D2E/DX2 analytically ! ! D64 D(20,5,9,11) 131.4648 calculate D2E/DX2 analytically ! ! D65 D(3,6,10,11) 107.734 calculate D2E/DX2 analytically ! ! D66 D(5,6,10,11) -11.2658 calculate D2E/DX2 analytically ! ! D67 D(21,6,10,11) -131.5246 calculate D2E/DX2 analytically ! ! D68 D(3,7,8,4) -0.0159 calculate D2E/DX2 analytically ! ! D69 D(3,7,8,12) 120.9733 calculate D2E/DX2 analytically ! ! D70 D(3,7,8,13) -121.0964 calculate D2E/DX2 analytically ! ! D71 D(14,7,8,4) -121.0188 calculate D2E/DX2 analytically ! ! D72 D(14,7,8,12) -0.0297 calculate D2E/DX2 analytically ! ! D73 D(14,7,8,13) 117.9006 calculate D2E/DX2 analytically ! ! D74 D(15,7,8,4) 121.0542 calculate D2E/DX2 analytically ! ! D75 D(15,7,8,12) -117.9566 calculate D2E/DX2 analytically ! ! D76 D(15,7,8,13) -0.0263 calculate D2E/DX2 analytically ! ! D77 D(5,9,11,10) -18.4565 calculate D2E/DX2 analytically ! ! D78 D(5,9,11,22) 100.3156 calculate D2E/DX2 analytically ! ! D79 D(5,9,11,23) -133.5127 calculate D2E/DX2 analytically ! ! D80 D(6,10,11,9) 18.4808 calculate D2E/DX2 analytically ! ! D81 D(6,10,11,22) -100.2903 calculate D2E/DX2 analytically ! ! D82 D(6,10,11,23) 133.5459 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 -3.434579 -0.229695 0.284323 2 6 0 -3.557959 1.105082 0.219630 3 6 0 -2.244376 1.863763 0.270121 4 6 0 -2.004880 -0.727010 0.395550 5 6 0 -1.273944 -0.194112 -0.867778 6 6 0 -1.417311 1.355022 -0.942870 7 6 0 -1.527211 1.460364 1.584554 8 6 0 -1.385026 -0.075399 1.658800 9 8 0 0.147452 -0.440681 -0.807795 10 8 0 -0.065735 1.862250 -0.920289 11 6 0 0.839876 0.798823 -0.576132 12 1 0 -0.323076 -0.370067 1.736981 13 1 0 -1.886699 -0.467566 2.560117 14 1 0 -0.538061 1.950777 1.625309 15 1 0 -2.100626 1.838247 2.448463 16 1 0 -4.240902 -0.945385 0.278186 17 1 0 -4.481510 1.657237 0.151890 18 1 0 -2.373798 2.962028 0.217276 19 1 0 -1.930945 -1.830363 0.448919 20 1 0 -1.598387 -0.723140 -1.784185 21 1 0 -1.825593 1.725326 -1.902684 22 1 0 1.110538 0.875767 0.486369 23 1 0 1.680259 0.842211 -1.283651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342028 0.000000 3 C 2.408184 1.517776 0.000000 4 C 1.517805 2.408228 2.604840 0.000000 5 C 2.448866 2.843780 2.543895 1.553784 0.000000 6 C 2.843713 2.448724 1.553770 2.543907 1.557565 7 C 2.860936 2.472484 1.550738 2.535055 2.969068 8 C 2.472582 2.861185 2.535204 1.550682 2.531803 9 O 3.750758 4.144280 3.491877 2.482450 1.443870 10 O 4.144446 3.750779 2.482651 3.492275 2.385613 11 C 4.479866 4.479730 3.370883 3.371197 2.353553 12 H 3.436768 3.865603 3.291362 2.180668 2.778467 13 H 2.762563 3.277836 3.287416 2.183261 3.492951 14 H 3.865556 3.436701 2.180738 3.291566 3.370097 15 H 3.277090 2.762073 2.183229 3.286969 3.976348 16 H 1.078149 2.162003 3.446374 2.249723 3.268100 17 H 2.161970 1.078152 2.249756 3.446404 3.841314 18 H 3.364052 2.202382 1.107127 3.711722 3.514006 19 H 2.202305 3.364014 3.711708 1.107115 2.200604 20 H 2.809593 3.346281 3.365938 2.217317 1.106768 21 H 3.345735 2.808916 2.217121 3.365705 2.249353 22 H 4.681983 4.681730 3.504048 3.504707 2.943486 23 H 5.456106 5.455995 4.342872 4.343089 3.158201 6 7 8 9 10 6 C 0.000000 7 C 2.532004 0.000000 8 C 2.969147 1.544117 0.000000 9 O 2.385640 3.484509 2.926775 0.000000 10 O 1.443796 2.927740 3.485214 2.315512 0.000000 11 C 2.353454 3.272506 3.272518 1.438572 1.438559 12 H 3.369701 2.196281 1.104844 2.588875 3.480022 13 H 3.976565 2.190404 1.103559 3.934631 4.566966 14 H 2.779127 1.104800 2.196329 3.479799 2.590560 15 H 3.493074 1.103603 2.190363 4.566244 3.935715 16 H 3.841291 3.854652 3.289224 4.548816 5.172154 17 H 3.267897 3.289250 3.854999 5.171996 4.548700 18 H 2.200744 2.200262 3.504515 4.357281 2.798343 19 H 3.513912 3.504505 2.200395 2.798264 4.357652 20 H 2.249301 4.015116 3.509877 2.020166 3.127231 21 H 1.106825 3.509994 4.015081 3.127822 2.020135 22 H 2.943201 2.916416 2.916702 2.082170 2.082176 23 H 3.158171 4.347019 4.346953 2.054690 2.054509 11 12 13 14 15 11 C 0.000000 12 H 2.840643 0.000000 13 H 4.344422 1.769738 0.000000 14 H 2.841135 2.333454 2.922511 0.000000 15 H 4.344551 2.922762 2.318406 1.769705 0.000000 16 H 5.439340 4.220004 3.313275 4.890146 4.127892 17 H 5.439121 4.890301 4.128849 4.219943 3.312948 18 H 3.954321 4.197359 4.181900 2.524900 2.513107 19 H 3.954845 2.525235 2.513230 4.197743 4.181587 20 H 3.117834 3.761607 4.361353 4.460804 4.972751 21 H 3.118152 4.460425 4.972836 3.762353 4.361293 22 H 1.099130 2.274067 3.884379 2.273920 3.884296 23 H 1.099414 3.821936 5.404929 3.822554 5.405170 16 17 18 19 20 16 H 0.000000 17 H 2.616770 0.000000 18 H 4.331011 2.479759 0.000000 19 H 2.479563 4.330931 4.818380 0.000000 20 H 3.359412 4.210342 4.264688 2.514616 0.000000 21 H 4.209823 3.358542 2.514794 4.264277 2.461838 22 H 5.656664 5.656287 4.070074 4.071261 3.879458 23 H 6.379262 6.379063 4.814747 4.815106 3.667475 21 22 23 21 H 0.000000 22 H 3.879457 0.000000 23 H 3.667981 1.859753 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.021377 0.670418 0.659448 2 6 0 -2.021176 -0.671609 0.658722 3 6 0 -0.792858 -1.302468 0.028725 4 6 0 -0.793174 1.302372 0.030253 5 6 0 0.417593 0.778389 0.851065 6 6 0 0.417671 -0.779176 0.850300 7 6 0 -0.693649 -0.771152 -1.424771 8 6 0 -0.693597 0.772964 -1.423854 9 8 0 1.675156 1.157707 0.251554 10 8 0 1.675567 -1.157805 0.251230 11 6 0 2.294654 0.000135 -0.336443 12 1 0 0.225331 1.167831 -1.893248 13 1 0 -1.540105 1.160534 -2.016354 14 1 0 0.224934 -1.165622 -1.895071 15 1 0 -1.540521 -1.157872 -2.017388 16 1 0 -2.801626 1.307492 1.043835 17 1 0 -2.801206 -1.309277 1.042574 18 1 0 -0.818325 -2.409255 0.038865 19 1 0 -0.818909 2.409124 0.042098 20 1 0 0.456023 1.230015 1.860764 21 1 0 0.455515 -1.231823 1.859626 22 1 0 2.118891 0.000269 -1.421428 23 1 0 3.349684 0.000126 -0.027216 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9948158 1.1848616 1.0821524 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.1761159293 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\WLT_exercise 2_exo product_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113671558116 A.U. after 2 cycles NFock= 1 Conv=0.86D-09 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=1.90D-01 Max=2.47D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=2.79D-02 Max=1.39D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=4.53D-03 Max=5.05D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=6.55D-04 Max=3.92D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=1.22D-04 Max=9.62D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=2.09D-05 Max=1.19D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.28D-06 Max=1.90D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 30 RMS=4.04D-07 Max=2.32D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 3 RMS=4.46D-08 Max=2.58D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=6.05D-09 Max=4.24D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 66.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16227 -1.10533 -1.04688 -0.97066 -0.95942 Alpha occ. eigenvalues -- -0.94987 -0.85909 -0.80710 -0.77378 -0.76133 Alpha occ. eigenvalues -- -0.66504 -0.64968 -0.63611 -0.61520 -0.56585 Alpha occ. eigenvalues -- -0.56243 -0.55613 -0.51825 -0.51800 -0.50282 Alpha occ. eigenvalues -- -0.49214 -0.48782 -0.47041 -0.46948 -0.43645 Alpha occ. eigenvalues -- -0.41418 -0.41378 -0.38132 -0.38062 -0.35623 Alpha virt. eigenvalues -- 0.02851 0.05997 0.08033 0.11105 0.12192 Alpha virt. eigenvalues -- 0.12542 0.13407 0.13938 0.14476 0.14675 Alpha virt. eigenvalues -- 0.15435 0.16558 0.17454 0.18614 0.19248 Alpha virt. eigenvalues -- 0.19605 0.20205 0.20288 0.20507 0.20908 Alpha virt. eigenvalues -- 0.22151 0.22224 0.22338 0.22459 0.23382 Alpha virt. eigenvalues -- 0.23427 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.172505 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.172514 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.122143 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.122101 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.897352 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.897378 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.256662 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.256652 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.486870 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 6.486803 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 3.770476 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859105 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.866129 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.859152 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.866125 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.853454 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.853454 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.860101 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.860112 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.862254 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.862232 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.888602 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.867823 Mulliken charges: 1 1 C -0.172505 2 C -0.172514 3 C -0.122143 4 C -0.122101 5 C 0.102648 6 C 0.102622 7 C -0.256662 8 C -0.256652 9 O -0.486870 10 O -0.486803 11 C 0.229524 12 H 0.140895 13 H 0.133871 14 H 0.140848 15 H 0.133875 16 H 0.146546 17 H 0.146546 18 H 0.139899 19 H 0.139888 20 H 0.137746 21 H 0.137768 22 H 0.111398 23 H 0.132177 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.025959 2 C -0.025968 3 C 0.017756 4 C 0.017787 5 C 0.240394 6 C 0.240390 7 C 0.018061 8 C 0.018114 9 O -0.486870 10 O -0.486803 11 C 0.473099 APT charges: 1 1 C -0.194430 2 C -0.194438 3 C -0.125230 4 C -0.125141 5 C 0.263376 6 C 0.263449 7 C -0.254569 8 C -0.254588 9 O -0.647404 10 O -0.647388 11 C 0.477955 12 H 0.132318 13 H 0.127468 14 H 0.132262 15 H 0.127456 16 H 0.168840 17 H 0.168839 18 H 0.124180 19 H 0.124170 20 H 0.093341 21 H 0.093380 22 H 0.041643 23 H 0.104481 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.025590 2 C -0.025599 3 C -0.001050 4 C -0.000971 5 C 0.356716 6 C 0.356829 7 C 0.005149 8 C 0.005198 9 O -0.647404 10 O -0.647388 11 C 0.624080 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6024 Y= -0.0003 Z= -0.4162 Tot= 1.6556 N-N= 3.891761159293D+02 E-N=-7.019052614635D+02 KE=-3.769898499176D+01 Exact polarizability: 71.189 0.000 75.883 -6.267 0.009 53.328 Approx polarizability: 51.222 0.000 61.837 -7.417 0.009 38.403 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 --- -1.0089 -0.2873 -0.0025 0.2758 1.3223 1.4311 Low frequencies --- 103.9934 155.9747 226.4206 Diagonal vibrational polarizability: 13.9801458 5.5479080 18.8556413 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 -- 103.9934 155.9747 226.4206 Red. masses -- 5.0754 2.3787 4.3495 Frc consts -- 0.0323 0.0341 0.1314 IR Inten -- 0.1649 15.2438 7.4719 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.07 -0.06 0.00 0.00 -0.04 -0.08 0.00 -0.05 2 6 -0.02 0.07 0.06 0.00 0.00 -0.04 -0.08 0.00 -0.05 3 6 -0.06 -0.03 0.08 0.02 0.00 0.00 -0.01 0.00 0.11 4 6 0.06 -0.03 -0.08 0.02 0.00 0.00 -0.01 0.00 0.11 5 6 -0.02 -0.03 0.05 0.00 0.00 0.04 0.01 0.00 0.08 6 6 0.02 -0.03 -0.05 0.00 0.00 0.04 0.00 0.00 0.08 7 6 -0.08 -0.14 0.04 0.05 0.00 0.00 0.22 0.00 0.12 8 6 0.08 -0.14 -0.04 0.05 0.00 0.00 0.21 0.00 0.12 9 8 0.06 0.04 0.29 0.03 -0.03 0.10 -0.11 0.01 -0.18 10 8 -0.06 0.04 -0.29 0.03 0.03 0.10 -0.12 -0.02 -0.18 11 6 0.00 0.16 0.00 -0.20 0.00 -0.21 -0.05 0.00 -0.07 12 1 0.13 -0.26 -0.03 0.05 0.01 0.01 0.28 0.01 0.27 13 1 0.14 -0.10 -0.10 0.05 0.00 -0.01 0.30 0.00 -0.02 14 1 -0.13 -0.26 0.03 0.05 -0.01 0.01 0.30 0.00 0.28 15 1 -0.14 -0.10 0.10 0.05 0.00 -0.01 0.33 -0.01 -0.03 16 1 0.04 0.14 -0.12 -0.01 0.00 -0.07 -0.14 0.00 -0.17 17 1 -0.04 0.14 0.12 -0.01 0.00 -0.07 -0.14 0.00 -0.17 18 1 -0.12 -0.03 0.17 0.02 0.00 0.00 -0.02 0.00 0.12 19 1 0.12 -0.03 -0.17 0.02 0.00 0.00 -0.02 0.00 0.12 20 1 -0.19 -0.09 0.08 -0.02 0.01 0.04 0.14 0.02 0.06 21 1 0.19 -0.09 -0.08 -0.02 -0.01 0.04 0.14 -0.02 0.06 22 1 0.00 0.42 0.00 -0.65 0.00 -0.13 0.11 0.00 -0.10 23 1 0.00 0.05 0.00 -0.07 0.00 -0.64 -0.08 0.00 0.06 4 5 6 A A A Frequencies -- 230.6599 332.7115 349.4200 Red. masses -- 1.8281 4.4808 2.8147 Frc consts -- 0.0573 0.2922 0.2025 IR Inten -- 0.2287 0.6226 2.4508 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.02 0.02 0.17 0.01 0.10 0.00 0.16 2 6 -0.01 0.03 -0.02 -0.02 0.17 -0.01 0.10 0.00 0.16 3 6 0.00 0.01 0.01 -0.08 -0.02 -0.02 -0.03 0.00 -0.09 4 6 0.00 0.01 -0.01 0.08 -0.02 0.02 -0.03 0.00 -0.09 5 6 0.00 0.00 -0.02 -0.04 -0.20 0.06 -0.08 0.01 -0.02 6 6 0.00 0.00 0.01 0.04 -0.20 -0.06 -0.08 -0.01 -0.02 7 6 0.16 -0.01 0.02 0.02 -0.05 -0.01 0.12 0.00 -0.07 8 6 -0.17 -0.01 -0.02 -0.02 -0.05 0.01 0.12 0.00 -0.07 9 8 0.04 -0.02 0.05 -0.20 0.03 -0.09 -0.08 0.01 0.01 10 8 -0.04 -0.02 -0.05 0.20 0.03 0.09 -0.08 -0.01 0.01 11 6 0.00 -0.02 0.00 0.00 0.11 0.00 -0.08 0.00 0.02 12 1 -0.37 0.18 -0.24 -0.09 -0.01 -0.08 0.18 0.00 0.05 13 1 -0.40 -0.22 0.16 -0.10 -0.07 0.11 0.20 0.00 -0.19 14 1 0.36 0.18 0.23 0.09 -0.01 0.08 0.18 0.00 0.05 15 1 0.39 -0.22 -0.16 0.10 -0.07 -0.11 0.20 0.00 -0.19 16 1 0.03 0.04 0.05 0.08 0.22 0.02 0.25 0.00 0.45 17 1 -0.03 0.04 -0.05 -0.08 0.22 -0.02 0.25 0.00 0.45 18 1 -0.03 0.01 0.02 -0.31 -0.01 0.00 -0.06 0.00 -0.14 19 1 0.03 0.01 -0.03 0.31 -0.01 0.00 -0.06 0.00 -0.14 20 1 -0.03 0.01 -0.02 -0.03 -0.33 0.12 -0.12 0.00 -0.02 21 1 0.02 0.02 0.01 0.03 -0.33 -0.12 -0.12 0.00 -0.02 22 1 0.00 0.03 0.00 0.00 0.02 0.00 -0.06 0.00 0.02 23 1 0.00 -0.06 0.00 0.00 0.30 0.00 -0.09 0.00 0.04 7 8 9 A A A Frequencies -- 371.7391 457.1717 534.4641 Red. masses -- 3.3997 4.1079 3.2029 Frc consts -- 0.2768 0.5059 0.5391 IR Inten -- 0.6523 2.3314 0.0188 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 -0.01 0.20 0.17 0.00 -0.08 -0.02 0.07 0.15 2 6 -0.12 -0.01 -0.20 0.17 0.00 -0.09 0.02 0.07 -0.15 3 6 -0.07 -0.03 -0.06 0.17 -0.03 -0.01 0.14 0.06 0.06 4 6 0.07 -0.03 0.06 0.17 0.03 -0.01 -0.14 0.06 -0.06 5 6 0.08 0.06 0.03 0.00 0.00 0.16 -0.12 0.01 -0.05 6 6 -0.08 0.06 -0.03 0.00 0.00 0.16 0.12 0.01 0.05 7 6 -0.02 -0.13 -0.06 -0.07 0.00 -0.03 0.00 0.00 0.03 8 6 0.02 -0.13 0.06 -0.07 0.00 -0.03 0.00 0.00 -0.03 9 8 0.05 0.08 -0.04 -0.15 0.04 -0.04 -0.08 -0.10 0.05 10 8 -0.05 0.08 0.04 -0.15 -0.04 -0.04 0.08 -0.10 -0.05 11 6 0.00 0.03 0.00 -0.13 0.00 0.06 0.00 -0.04 0.00 12 1 0.02 -0.14 0.05 -0.21 0.02 -0.28 0.11 -0.05 0.13 13 1 0.01 -0.09 0.10 -0.25 -0.03 0.19 0.13 -0.01 -0.22 14 1 -0.02 -0.14 -0.05 -0.21 -0.02 -0.28 -0.11 -0.05 -0.13 15 1 -0.01 -0.09 -0.10 -0.25 0.02 0.19 -0.13 -0.01 0.22 16 1 0.29 0.02 0.49 0.13 -0.02 -0.13 0.07 -0.01 0.46 17 1 -0.29 0.02 -0.49 0.13 0.02 -0.13 -0.07 -0.01 -0.46 18 1 -0.02 -0.03 0.05 0.25 -0.03 -0.04 0.14 0.06 0.11 19 1 0.02 -0.03 -0.05 0.25 0.03 -0.04 -0.14 0.06 -0.11 20 1 0.14 0.05 0.03 0.00 0.03 0.14 -0.21 0.07 -0.07 21 1 -0.14 0.05 -0.03 0.00 -0.03 0.14 0.21 0.07 0.07 22 1 0.00 0.02 0.00 -0.04 0.00 0.04 0.00 -0.01 0.00 23 1 0.00 -0.03 0.00 -0.16 0.00 0.16 0.00 0.09 0.00 10 11 12 A A A Frequencies -- 570.4605 622.2402 691.0558 Red. masses -- 4.4281 6.3789 7.2677 Frc consts -- 0.8490 1.4552 2.0449 IR Inten -- 0.1529 3.0271 0.0221 Atom AN X Y Z X Y Z X Y Z 1 6 0.18 -0.12 0.02 -0.16 -0.01 0.08 -0.04 0.00 0.02 2 6 -0.18 -0.12 -0.02 -0.16 0.01 0.08 -0.04 0.00 0.02 3 6 -0.09 -0.05 0.15 0.02 0.35 -0.02 0.00 0.04 0.02 4 6 0.09 -0.05 -0.15 0.02 -0.35 -0.02 0.00 -0.04 0.02 5 6 0.00 -0.07 -0.09 0.10 -0.04 0.19 0.13 0.07 -0.12 6 6 0.00 -0.07 0.09 0.10 0.04 0.19 0.13 -0.07 -0.12 7 6 -0.03 0.17 0.18 0.01 0.04 -0.20 0.01 0.00 0.00 8 6 0.03 0.17 -0.18 0.01 -0.04 -0.20 0.01 0.00 0.00 9 8 -0.01 0.03 -0.01 0.00 0.00 -0.02 0.05 0.38 -0.02 10 8 0.01 0.03 0.01 0.00 0.00 -0.02 0.05 -0.38 -0.02 11 6 0.00 0.06 0.00 0.02 0.00 -0.02 -0.23 0.00 0.20 12 1 -0.01 0.11 -0.28 -0.03 0.09 -0.16 0.02 0.01 0.03 13 1 0.01 0.14 -0.17 -0.03 0.07 -0.07 0.03 0.01 -0.02 14 1 0.01 0.11 0.28 -0.03 -0.09 -0.16 0.02 -0.01 0.03 15 1 -0.01 0.14 0.17 -0.03 -0.07 -0.07 0.03 -0.01 -0.02 16 1 0.37 0.00 0.21 0.01 0.17 0.09 -0.07 0.03 -0.10 17 1 -0.37 0.00 -0.21 0.01 -0.17 0.09 -0.07 -0.03 -0.10 18 1 -0.04 -0.05 0.00 0.08 0.33 -0.06 -0.06 0.04 0.03 19 1 0.04 -0.05 0.00 0.08 -0.33 -0.06 -0.06 -0.04 0.03 20 1 -0.11 -0.02 -0.10 0.09 0.20 0.07 -0.06 -0.17 0.00 21 1 0.11 -0.02 0.10 0.09 -0.20 0.07 -0.06 0.17 0.00 22 1 0.00 0.04 0.00 0.04 0.00 -0.02 -0.57 0.00 0.24 23 1 0.00 0.06 0.00 0.02 0.00 -0.01 -0.18 0.00 -0.04 13 14 15 A A A Frequencies -- 748.8395 793.6960 826.8137 Red. masses -- 5.6990 1.2884 1.5252 Frc consts -- 1.8829 0.4782 0.6143 IR Inten -- 0.9753 19.0844 58.5935 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 -0.11 -0.07 -0.04 0.00 -0.01 0.04 0.00 0.11 2 6 -0.14 -0.11 0.07 -0.04 0.00 -0.01 0.04 0.00 0.11 3 6 -0.09 0.11 0.00 0.00 0.00 0.00 0.02 0.03 0.02 4 6 0.09 0.11 0.00 0.00 0.00 0.00 0.02 -0.03 0.02 5 6 -0.04 0.21 0.20 -0.01 0.00 -0.03 -0.03 -0.02 -0.06 6 6 0.04 0.21 -0.20 -0.01 0.00 -0.03 -0.03 0.02 -0.06 7 6 -0.04 -0.02 -0.01 0.09 0.00 0.02 0.03 0.01 -0.03 8 6 0.04 -0.02 0.01 0.09 0.00 0.02 0.03 -0.01 -0.03 9 8 -0.17 -0.13 0.04 0.00 0.00 0.00 -0.02 -0.03 0.01 10 8 0.17 -0.13 -0.04 0.00 0.00 0.00 -0.02 0.03 0.01 11 6 0.00 -0.08 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 12 1 -0.08 -0.05 -0.20 -0.22 0.28 -0.28 -0.04 0.09 -0.07 13 1 -0.12 -0.05 0.19 -0.26 -0.30 0.28 -0.04 -0.05 0.05 14 1 0.08 -0.05 0.20 -0.22 -0.28 -0.28 -0.04 -0.09 -0.07 15 1 0.12 -0.05 -0.19 -0.26 0.30 0.28 -0.04 0.05 0.05 16 1 0.18 -0.02 -0.11 0.07 0.02 0.18 -0.29 0.02 -0.60 17 1 -0.18 -0.02 0.11 0.07 -0.02 0.18 -0.29 -0.02 -0.60 18 1 0.12 0.10 0.12 -0.04 0.00 0.01 0.00 0.02 -0.01 19 1 -0.12 0.10 -0.12 -0.04 0.00 0.01 0.00 -0.02 -0.01 20 1 -0.05 0.18 0.21 -0.02 -0.04 -0.01 -0.05 -0.08 -0.02 21 1 0.05 0.18 -0.21 -0.02 0.04 -0.02 -0.05 0.08 -0.02 22 1 0.00 0.01 0.00 0.01 0.00 0.00 0.02 0.00 0.00 23 1 0.00 0.29 0.00 0.00 0.00 0.02 -0.02 0.00 0.04 16 17 18 A A A Frequencies -- 895.0061 907.2108 924.2627 Red. masses -- 3.4141 2.5127 2.9656 Frc consts -- 1.6113 1.2185 1.4926 IR Inten -- 22.3951 19.2296 13.4680 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.03 0.03 0.01 0.00 0.04 0.06 -0.08 -0.03 2 6 0.11 0.03 -0.03 0.01 0.00 0.04 -0.06 -0.08 0.03 3 6 0.03 -0.06 0.02 -0.09 -0.11 -0.02 0.03 0.25 0.00 4 6 -0.03 -0.06 -0.02 -0.09 0.11 -0.02 -0.03 0.25 0.00 5 6 0.04 0.03 0.22 0.01 0.12 0.14 0.00 -0.09 0.00 6 6 -0.04 0.03 -0.22 0.01 -0.12 0.14 0.00 -0.09 0.00 7 6 0.00 0.03 0.18 0.02 -0.01 -0.07 0.03 -0.05 0.02 8 6 0.00 0.03 -0.18 0.02 0.01 -0.07 -0.03 -0.05 -0.02 9 8 0.02 0.05 -0.02 0.05 0.02 -0.03 0.04 0.04 -0.02 10 8 -0.02 0.05 0.02 0.05 -0.02 -0.03 -0.04 0.04 0.02 11 6 0.00 -0.10 0.00 0.03 0.00 0.00 0.00 -0.01 0.00 12 1 -0.01 -0.01 -0.20 -0.07 0.15 -0.09 0.04 -0.17 0.03 13 1 0.02 -0.06 -0.25 -0.06 -0.17 -0.08 0.03 -0.20 -0.18 14 1 0.01 -0.01 0.20 -0.07 -0.15 -0.09 -0.04 -0.17 -0.03 15 1 -0.02 -0.06 0.25 -0.06 0.17 -0.08 -0.03 -0.20 0.18 16 1 -0.09 -0.09 0.26 -0.20 -0.12 -0.17 -0.02 -0.20 0.04 17 1 0.09 -0.09 -0.26 -0.20 0.12 -0.17 0.02 -0.20 -0.04 18 1 0.01 -0.07 0.07 -0.32 -0.09 -0.18 0.03 0.21 -0.06 19 1 -0.01 -0.07 -0.07 -0.32 0.09 -0.18 -0.03 0.21 0.06 20 1 0.10 -0.23 0.29 0.13 0.33 0.01 0.04 -0.41 0.13 21 1 -0.10 -0.23 -0.29 0.13 -0.33 0.01 -0.04 -0.41 -0.13 22 1 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.03 0.00 23 1 0.00 -0.31 0.00 0.05 0.00 -0.07 0.00 -0.24 0.00 19 20 21 A A A Frequencies -- 955.4733 965.2444 969.2032 Red. masses -- 1.5817 1.8181 2.3840 Frc consts -- 0.8508 0.9980 1.3194 IR Inten -- 0.1848 0.6632 8.4564 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.01 -0.10 -0.04 -0.01 0.11 0.02 0.00 -0.01 2 6 0.09 -0.01 0.10 0.04 -0.01 -0.11 0.02 0.00 -0.01 3 6 -0.01 0.02 0.00 -0.03 0.04 -0.02 0.01 0.08 -0.09 4 6 0.01 0.02 0.00 0.03 0.04 0.02 0.01 -0.08 -0.09 5 6 -0.02 -0.01 -0.02 0.01 -0.01 -0.03 -0.01 0.07 -0.01 6 6 0.02 -0.01 0.02 -0.01 -0.01 0.03 -0.01 -0.07 -0.01 7 6 -0.08 -0.01 -0.03 -0.10 0.00 0.06 -0.01 0.14 0.15 8 6 0.08 -0.01 0.03 0.10 0.00 -0.06 -0.01 -0.14 0.15 9 8 0.01 0.00 0.00 0.01 -0.03 0.00 0.01 -0.01 0.00 10 8 -0.01 0.00 0.00 -0.01 -0.03 0.00 0.01 0.01 0.00 11 6 0.00 0.01 0.00 0.00 0.08 0.00 -0.03 0.00 -0.01 12 1 -0.07 -0.02 -0.23 -0.07 -0.11 -0.40 0.00 -0.17 0.09 13 1 -0.11 0.01 0.27 -0.10 -0.03 0.18 -0.01 -0.15 0.09 14 1 0.07 -0.02 0.23 0.07 -0.11 0.40 0.00 0.17 0.09 15 1 0.11 0.01 -0.27 0.10 -0.03 -0.18 -0.01 0.15 0.09 16 1 0.19 -0.06 0.54 -0.34 -0.18 -0.22 0.06 0.10 -0.11 17 1 -0.19 -0.06 -0.54 0.34 -0.18 0.22 0.06 -0.10 -0.12 18 1 0.00 0.02 -0.02 0.00 0.03 -0.03 -0.08 0.07 -0.46 19 1 0.00 0.02 0.02 0.00 0.03 0.03 -0.08 -0.07 -0.46 20 1 -0.01 0.01 -0.03 0.11 0.02 -0.04 -0.11 0.29 -0.12 21 1 0.01 0.01 0.03 -0.11 0.02 0.04 -0.10 -0.29 -0.12 22 1 0.00 -0.04 0.00 0.00 -0.06 0.00 0.09 0.00 -0.02 23 1 0.00 0.01 0.00 0.00 0.22 0.00 -0.05 0.00 0.10 22 23 24 A A A Frequencies -- 991.9761 994.6922 1035.6931 Red. masses -- 1.5928 1.8497 2.0491 Frc consts -- 0.9235 1.0783 1.2950 IR Inten -- 3.7410 44.7565 5.7692 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.02 0.00 0.05 0.09 -0.03 -0.06 2 6 0.00 0.00 0.01 -0.02 0.00 -0.05 0.09 0.03 -0.06 3 6 0.00 0.00 -0.02 0.00 -0.01 0.03 -0.04 0.09 0.04 4 6 0.00 0.00 -0.02 0.00 -0.01 -0.02 -0.04 -0.09 0.04 5 6 -0.05 -0.05 0.02 -0.08 0.00 -0.01 0.05 0.04 -0.06 6 6 -0.05 0.05 0.02 0.08 0.00 0.01 0.05 -0.04 -0.05 7 6 0.00 0.02 0.02 -0.06 0.01 -0.05 -0.01 -0.04 0.01 8 6 0.00 -0.02 0.02 0.06 0.01 0.05 -0.01 0.04 0.01 9 8 -0.02 0.01 -0.04 -0.02 0.08 0.00 -0.03 -0.07 0.00 10 8 -0.02 -0.01 -0.04 0.02 0.08 0.00 -0.03 0.07 0.00 11 6 0.15 0.00 0.11 0.00 -0.16 0.00 -0.04 0.00 0.11 12 1 0.00 -0.02 0.00 -0.05 0.03 -0.12 -0.02 0.23 0.17 13 1 -0.01 -0.05 0.01 -0.08 0.06 0.24 -0.02 -0.03 -0.02 14 1 0.00 0.02 0.00 0.05 0.03 0.12 -0.02 -0.23 0.17 15 1 -0.01 0.05 0.01 0.08 0.06 -0.24 -0.02 0.03 -0.02 16 1 -0.01 0.01 -0.04 -0.07 0.01 -0.16 0.08 -0.08 0.00 17 1 -0.01 -0.01 -0.03 0.07 0.01 0.16 0.08 0.08 0.00 18 1 0.11 0.00 -0.07 0.02 0.00 0.08 -0.39 0.09 0.26 19 1 0.11 0.00 -0.07 -0.02 0.00 -0.08 -0.39 -0.09 0.26 20 1 -0.06 0.00 0.00 -0.36 -0.09 0.03 0.12 0.23 -0.14 21 1 -0.06 0.00 0.00 0.36 -0.09 -0.03 0.12 -0.23 -0.14 22 1 -0.58 0.00 0.17 0.00 0.18 0.00 -0.28 0.00 0.12 23 1 0.31 0.00 -0.66 0.00 -0.61 0.00 0.02 0.00 -0.10 25 26 27 A A A Frequencies -- 1048.9255 1056.3692 1075.1317 Red. masses -- 2.2661 1.2779 2.3505 Frc consts -- 1.4690 0.8402 1.6008 IR Inten -- 5.2298 0.0091 19.9353 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.01 0.04 0.02 0.00 0.01 -0.04 -0.01 0.00 2 6 -0.10 -0.01 0.04 -0.02 0.00 -0.01 0.04 -0.01 0.00 3 6 0.08 -0.05 0.01 0.01 -0.01 0.02 -0.06 0.01 -0.03 4 6 0.08 0.05 0.01 -0.01 -0.01 -0.02 0.06 0.01 0.03 5 6 0.02 0.09 -0.05 -0.06 -0.01 0.04 0.09 0.03 -0.08 6 6 0.02 -0.09 -0.05 0.06 -0.01 -0.04 -0.09 0.03 0.08 7 6 0.02 -0.02 -0.02 -0.01 0.00 -0.02 0.05 -0.01 0.02 8 6 0.02 0.02 -0.02 0.01 0.00 0.02 -0.05 -0.01 -0.02 9 8 0.01 -0.09 -0.03 0.06 0.03 0.00 -0.07 0.07 0.07 10 8 0.01 0.09 -0.03 -0.06 0.03 0.00 0.07 0.07 -0.07 11 6 -0.10 0.00 0.14 0.00 -0.01 0.00 0.00 -0.19 0.00 12 1 0.04 -0.32 -0.26 -0.02 0.06 0.01 0.05 -0.16 0.01 13 1 0.03 0.29 0.15 -0.02 0.00 0.05 0.05 0.06 -0.08 14 1 0.04 0.32 -0.26 0.02 0.06 -0.01 -0.05 -0.16 -0.01 15 1 0.03 -0.29 0.15 0.02 0.00 -0.05 -0.05 0.06 0.08 16 1 0.04 0.18 0.03 0.03 0.05 -0.05 -0.12 -0.19 0.11 17 1 0.04 -0.18 0.03 -0.03 0.05 0.05 0.12 -0.19 -0.11 18 1 0.02 -0.05 -0.06 0.07 0.00 0.09 -0.38 0.02 -0.17 19 1 0.02 0.05 -0.06 -0.07 0.00 -0.09 0.38 0.02 0.17 20 1 0.25 0.16 -0.09 -0.13 -0.16 0.09 -0.17 0.00 -0.03 21 1 0.25 -0.16 -0.09 0.13 -0.16 -0.09 0.17 0.00 0.03 22 1 -0.23 0.00 0.12 0.00 -0.78 0.00 0.00 -0.31 0.00 23 1 -0.04 0.00 -0.01 0.00 0.46 0.00 0.00 0.42 0.00 28 29 30 A A A Frequencies -- 1085.2817 1089.9557 1093.2038 Red. masses -- 1.5613 1.2781 1.5871 Frc consts -- 1.0835 0.8946 1.1175 IR Inten -- 6.3248 1.9479 10.3754 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.01 -0.02 0.02 0.02 0.02 0.03 -0.01 2 6 0.00 0.01 0.01 -0.02 -0.02 0.02 -0.02 0.03 0.01 3 6 0.02 0.02 -0.04 -0.01 -0.03 -0.03 0.05 -0.01 -0.03 4 6 0.02 -0.02 -0.04 -0.01 0.03 -0.03 -0.05 -0.01 0.03 5 6 -0.07 0.00 0.01 0.03 -0.05 0.00 0.08 0.00 -0.05 6 6 -0.07 0.00 0.01 0.03 0.05 0.00 -0.08 0.00 0.05 7 6 0.01 -0.11 0.03 -0.01 -0.02 0.01 -0.06 -0.01 0.02 8 6 0.01 0.11 0.03 -0.01 0.02 0.01 0.06 -0.01 -0.02 9 8 0.02 0.05 0.00 0.02 -0.02 -0.01 -0.04 0.02 0.03 10 8 0.02 -0.05 0.00 0.02 0.02 -0.01 0.04 0.02 -0.03 11 6 0.04 0.00 -0.05 -0.08 0.00 0.05 0.00 -0.07 0.00 12 1 0.01 -0.05 -0.07 -0.02 0.18 0.13 -0.04 0.12 -0.07 13 1 -0.01 0.18 0.12 0.01 -0.25 -0.19 -0.06 -0.19 0.01 14 1 0.01 0.05 -0.07 -0.02 -0.18 0.13 0.04 0.12 0.07 15 1 -0.01 -0.18 0.12 0.01 0.25 -0.19 0.06 -0.20 0.00 16 1 0.09 0.15 -0.09 -0.06 -0.02 0.00 0.13 0.20 -0.07 17 1 0.09 -0.15 -0.09 -0.06 0.03 0.00 -0.13 0.20 0.07 18 1 0.00 0.01 0.30 0.47 -0.03 0.05 0.50 -0.03 -0.19 19 1 0.01 -0.01 0.30 0.47 0.03 0.05 -0.50 -0.03 0.19 20 1 -0.27 0.43 -0.18 0.04 0.27 -0.15 0.11 -0.20 0.05 21 1 -0.27 -0.43 -0.18 0.04 -0.27 -0.15 -0.11 -0.20 -0.05 22 1 0.11 0.00 -0.05 -0.04 0.00 0.04 0.00 0.02 0.00 23 1 0.03 0.00 -0.02 -0.08 0.00 0.11 0.00 0.16 0.00 31 32 33 A A A Frequencies -- 1116.7713 1130.2214 1136.3030 Red. masses -- 1.5758 1.3629 1.1388 Frc consts -- 1.1579 1.0258 0.8663 IR Inten -- 0.9439 26.0904 0.1265 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.02 -0.04 0.00 0.02 0.00 -0.01 0.00 2 6 0.02 -0.01 -0.02 -0.04 0.00 0.02 0.00 -0.01 0.00 3 6 0.00 0.01 0.09 0.03 -0.03 -0.05 -0.01 0.01 -0.01 4 6 0.00 0.01 -0.09 0.03 0.03 -0.05 0.01 0.01 0.01 5 6 0.10 -0.01 -0.01 0.06 0.03 0.01 -0.01 0.00 0.01 6 6 -0.10 -0.01 0.01 0.06 -0.03 0.01 0.01 0.00 -0.01 7 6 -0.01 0.02 -0.07 -0.02 -0.05 0.02 -0.07 0.00 0.00 8 6 0.01 0.02 0.07 -0.02 0.05 0.02 0.07 0.00 0.00 9 8 -0.02 -0.01 0.01 -0.03 -0.01 0.01 0.00 0.00 0.00 10 8 0.02 -0.01 -0.01 -0.03 0.01 0.01 0.00 0.00 0.00 11 6 0.00 -0.01 0.00 0.03 0.00 -0.01 0.00 0.00 0.00 12 1 -0.04 0.21 0.10 -0.01 0.11 0.09 -0.05 0.41 0.14 13 1 0.00 0.05 0.08 0.03 -0.22 -0.22 -0.03 -0.44 -0.15 14 1 0.04 0.21 -0.10 -0.01 -0.10 0.09 0.05 0.41 -0.14 15 1 0.00 0.05 -0.08 0.03 0.22 -0.22 0.03 -0.44 0.15 16 1 -0.12 -0.16 0.03 0.26 0.46 -0.15 -0.04 -0.07 0.02 17 1 0.12 -0.16 -0.03 0.26 -0.46 -0.15 0.03 -0.06 -0.02 18 1 0.01 0.01 0.55 -0.13 -0.02 0.05 -0.24 0.01 -0.06 19 1 -0.01 0.01 -0.55 -0.13 0.02 0.05 0.24 0.01 0.06 20 1 0.10 -0.19 0.07 -0.04 -0.18 0.11 -0.04 0.14 -0.05 21 1 -0.10 -0.19 -0.07 -0.04 0.19 0.11 0.04 0.14 0.05 22 1 0.00 0.13 0.00 -0.03 0.00 0.00 0.00 -0.03 0.00 23 1 0.00 0.15 0.00 0.02 0.00 -0.02 0.00 -0.03 0.00 34 35 36 A A A Frequencies -- 1145.2786 1161.6867 1194.8428 Red. masses -- 2.7255 2.0764 1.7131 Frc consts -- 2.1063 1.6510 1.4410 IR Inten -- 116.0353 63.8124 4.4043 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.02 0.02 -0.02 0.01 0.01 0.00 -0.01 2 6 -0.03 0.00 0.02 0.02 0.02 0.01 0.01 0.00 -0.01 3 6 -0.02 -0.03 -0.06 -0.04 0.01 -0.10 0.00 -0.03 0.07 4 6 -0.02 0.03 -0.06 -0.04 -0.01 -0.10 0.00 0.03 0.07 5 6 0.19 0.00 -0.02 -0.01 -0.11 0.05 -0.04 -0.02 -0.02 6 6 0.19 0.00 -0.02 -0.01 0.11 0.05 -0.04 0.02 -0.02 7 6 0.02 -0.01 0.03 0.01 -0.01 0.05 0.00 0.13 -0.05 8 6 0.02 0.01 0.03 0.01 0.01 0.05 0.00 -0.13 -0.05 9 8 -0.13 0.00 0.06 0.07 -0.03 -0.05 -0.02 0.04 0.03 10 8 -0.13 0.00 0.06 0.07 0.03 -0.05 -0.02 -0.04 0.03 11 6 0.10 0.00 -0.06 -0.11 0.00 0.07 0.04 0.00 -0.03 12 1 -0.01 -0.30 -0.27 0.00 -0.35 -0.27 0.00 -0.23 -0.14 13 1 0.03 -0.05 -0.03 0.01 -0.16 -0.07 0.02 -0.25 -0.16 14 1 -0.01 0.29 -0.27 0.00 0.35 -0.27 0.00 0.23 -0.14 15 1 0.03 0.05 -0.03 0.01 0.16 -0.07 0.02 0.25 -0.16 16 1 -0.27 -0.32 0.08 -0.06 -0.07 -0.06 0.16 0.21 -0.05 17 1 -0.27 0.32 0.08 -0.06 0.07 -0.06 0.16 -0.21 -0.05 18 1 0.02 -0.01 0.14 -0.25 0.03 0.31 -0.04 -0.01 0.32 19 1 0.02 0.01 0.14 -0.25 -0.03 0.31 -0.04 0.01 0.32 20 1 -0.19 0.14 -0.06 0.02 -0.21 0.09 0.26 0.23 -0.12 21 1 -0.19 -0.14 -0.06 0.02 0.21 0.09 0.26 -0.23 -0.12 22 1 -0.11 0.00 -0.01 0.02 0.00 0.03 0.02 0.00 -0.02 23 1 0.05 0.00 -0.02 -0.08 0.00 0.08 0.02 0.00 -0.02 37 38 39 A A A Frequencies -- 1210.5281 1213.0448 1218.2557 Red. masses -- 2.1985 1.4885 1.6187 Frc consts -- 1.8981 1.2905 1.4154 IR Inten -- 0.1310 1.8916 9.7461 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.02 0.04 0.00 -0.01 -0.02 -0.01 0.00 2 6 -0.01 0.02 -0.02 -0.04 0.00 0.01 -0.02 0.01 0.00 3 6 0.04 0.02 0.14 0.07 0.02 -0.03 0.09 0.01 0.04 4 6 -0.04 0.02 -0.14 -0.07 0.02 0.03 0.09 -0.01 0.04 5 6 0.10 -0.07 0.10 0.00 -0.07 0.02 -0.03 0.10 0.00 6 6 -0.10 -0.07 -0.10 0.00 -0.07 -0.02 -0.03 -0.10 0.00 7 6 0.00 0.00 -0.08 -0.01 0.00 0.02 -0.02 0.05 -0.02 8 6 0.00 0.00 0.08 0.01 0.00 -0.02 -0.02 -0.05 -0.02 9 8 0.00 0.01 -0.01 -0.03 0.05 0.05 0.03 -0.03 -0.03 10 8 0.00 0.01 0.01 0.03 0.05 -0.04 0.03 0.03 -0.03 11 6 0.00 0.01 0.00 0.00 -0.05 0.00 -0.02 0.00 0.02 12 1 -0.03 -0.12 -0.10 0.00 -0.05 -0.06 0.01 -0.02 0.03 13 1 0.01 -0.01 0.03 -0.03 0.07 0.08 0.03 -0.22 -0.19 14 1 0.03 -0.12 0.10 0.00 -0.05 0.06 0.01 0.02 0.03 15 1 -0.01 -0.01 -0.03 0.03 0.07 -0.08 0.03 0.22 -0.19 16 1 -0.08 -0.09 0.00 0.05 0.04 -0.03 -0.11 -0.18 0.12 17 1 0.08 -0.09 0.00 -0.05 0.04 0.03 -0.11 0.18 0.12 18 1 0.13 0.01 -0.41 -0.08 0.02 0.24 -0.01 0.01 0.25 19 1 -0.13 0.01 0.41 0.08 0.02 -0.24 -0.01 -0.01 0.24 20 1 -0.25 0.37 -0.12 0.42 0.35 -0.17 -0.50 -0.06 0.07 21 1 0.25 0.37 0.12 -0.41 0.35 0.17 -0.50 0.07 0.07 22 1 0.00 -0.10 0.00 0.00 -0.32 0.00 0.06 0.00 0.00 23 1 0.00 0.03 0.00 0.00 -0.20 0.00 0.02 0.00 -0.08 40 41 42 A A A Frequencies -- 1230.7401 1241.2666 1262.7172 Red. masses -- 1.4888 1.7890 1.6026 Frc consts -- 1.3287 1.6240 1.5055 IR Inten -- 0.6280 3.0017 0.0044 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 0.01 0.01 0.01 -0.01 0.02 -0.01 -0.02 2 6 -0.02 -0.02 -0.01 0.01 -0.01 -0.01 -0.02 -0.01 0.02 3 6 0.12 -0.01 0.06 -0.07 -0.06 0.05 0.08 0.01 -0.09 4 6 -0.12 -0.01 -0.06 -0.07 0.06 0.05 -0.08 0.01 0.09 5 6 0.00 0.05 0.00 0.08 -0.08 0.01 0.06 -0.03 0.02 6 6 0.00 0.05 0.00 0.08 0.08 0.01 -0.06 -0.03 -0.02 7 6 -0.02 0.00 -0.03 0.02 0.08 -0.05 -0.02 0.01 0.05 8 6 0.02 0.00 0.03 0.02 -0.08 -0.05 0.02 0.01 -0.05 9 8 0.01 -0.01 0.00 0.02 -0.03 -0.02 0.03 -0.01 -0.03 10 8 -0.01 -0.01 0.00 0.02 0.03 -0.02 -0.03 -0.01 0.03 11 6 0.00 -0.01 0.00 -0.04 0.00 0.03 0.00 -0.02 0.00 12 1 -0.03 -0.04 -0.11 -0.01 0.07 0.03 0.06 -0.09 0.00 13 1 -0.02 0.05 0.09 -0.03 0.21 0.20 -0.10 -0.01 0.12 14 1 0.03 -0.04 0.11 -0.01 -0.07 0.03 -0.06 -0.09 0.00 15 1 0.02 0.05 -0.09 -0.03 -0.21 0.20 0.10 -0.01 -0.12 16 1 0.12 0.18 -0.09 0.16 0.24 -0.07 0.10 0.12 -0.04 17 1 -0.12 0.18 0.09 0.16 -0.24 -0.07 -0.10 0.12 0.04 18 1 -0.47 0.00 -0.22 -0.07 -0.04 -0.04 -0.12 0.01 0.26 19 1 0.47 0.00 0.22 -0.07 0.04 -0.04 0.12 0.01 -0.26 20 1 0.20 -0.23 0.11 -0.51 0.08 -0.04 -0.45 0.12 -0.04 21 1 -0.20 -0.23 -0.11 -0.51 -0.08 -0.04 0.45 0.12 0.04 22 1 0.00 0.16 0.00 -0.08 0.00 0.02 0.00 0.32 0.00 23 1 0.00 0.12 0.00 -0.05 0.00 0.10 0.00 0.34 0.00 43 44 45 A A A Frequencies -- 1265.6832 1283.8513 1287.7376 Red. masses -- 1.9362 1.1933 1.1447 Frc consts -- 1.8274 1.1588 1.1184 IR Inten -- 3.3349 10.4757 2.1271 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.01 -0.01 0.05 0.04 -0.02 0.00 0.00 0.00 2 6 0.05 -0.01 -0.01 -0.05 0.04 0.02 0.00 0.00 0.00 3 6 -0.14 0.04 -0.03 0.01 -0.02 0.03 0.00 -0.01 0.01 4 6 -0.14 -0.04 -0.03 -0.01 -0.02 -0.03 0.00 0.01 0.01 5 6 0.01 0.13 0.01 -0.01 0.01 0.00 0.03 -0.02 -0.01 6 6 0.01 -0.13 0.01 0.01 0.01 0.00 0.02 0.02 -0.01 7 6 0.02 0.02 0.00 0.00 0.01 0.05 0.00 -0.02 -0.02 8 6 0.02 -0.02 0.00 0.00 0.01 -0.05 0.00 0.02 -0.02 9 8 0.00 -0.02 0.00 0.00 0.00 0.00 -0.02 0.01 0.01 10 8 0.00 0.02 0.00 0.00 0.00 0.00 -0.02 -0.01 0.01 11 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.07 0.00 0.05 12 1 0.00 -0.09 -0.08 0.24 -0.09 0.35 0.09 -0.09 0.08 13 1 -0.05 0.09 0.16 -0.29 -0.06 0.33 -0.10 -0.09 0.07 14 1 0.00 0.09 -0.08 -0.25 -0.09 -0.35 0.09 0.09 0.08 15 1 -0.05 -0.09 0.15 0.29 -0.06 -0.34 -0.10 0.09 0.07 16 1 0.10 0.12 -0.10 -0.14 -0.23 0.07 0.00 0.01 0.00 17 1 0.10 -0.13 -0.10 0.14 -0.23 -0.07 0.00 -0.01 0.00 18 1 0.47 0.01 0.27 0.02 -0.02 -0.11 -0.04 0.00 -0.07 19 1 0.47 -0.01 0.27 -0.02 -0.02 0.11 -0.04 0.00 -0.07 20 1 0.02 -0.21 0.13 0.08 -0.04 0.02 0.00 0.04 -0.03 21 1 0.02 0.21 0.13 -0.08 -0.04 -0.02 0.00 -0.04 -0.03 22 1 0.12 0.00 -0.01 0.00 0.03 0.00 0.67 0.00 -0.07 23 1 0.05 0.00 -0.15 0.00 0.03 0.00 0.14 0.00 -0.64 46 47 48 A A A Frequencies -- 1290.3481 1295.4465 1298.4917 Red. masses -- 1.4977 1.1759 1.5941 Frc consts -- 1.4692 1.1627 1.5836 IR Inten -- 4.3151 14.6890 11.3552 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.06 0.05 -0.01 0.00 0.01 0.02 0.01 -0.01 2 6 0.09 -0.06 -0.05 -0.01 0.00 0.01 -0.02 0.01 0.01 3 6 -0.04 0.02 0.03 0.01 -0.01 -0.03 0.04 -0.01 -0.03 4 6 0.04 0.02 -0.03 0.01 0.01 -0.03 -0.04 -0.01 0.03 5 6 0.02 0.00 0.00 0.00 0.00 0.00 0.08 0.04 -0.03 6 6 -0.02 0.00 0.00 0.00 0.00 0.00 -0.08 0.04 0.03 7 6 0.01 0.06 -0.02 -0.01 0.06 0.04 -0.01 -0.02 0.03 8 6 -0.01 0.06 0.02 -0.01 -0.06 0.04 0.01 -0.02 -0.03 9 8 -0.02 0.00 0.01 -0.01 0.00 0.00 -0.04 -0.03 0.01 10 8 0.02 0.00 -0.01 -0.01 0.00 0.00 0.04 -0.03 -0.01 11 6 0.00 0.02 0.00 -0.02 0.00 0.02 0.00 0.14 0.00 12 1 0.21 -0.28 0.13 -0.27 0.33 -0.18 -0.01 0.05 0.01 13 1 -0.20 -0.33 0.04 0.29 0.31 -0.17 -0.01 0.08 0.06 14 1 -0.21 -0.29 -0.13 -0.27 -0.33 -0.18 0.01 0.05 -0.01 15 1 0.20 -0.33 -0.04 0.28 -0.31 -0.17 0.01 0.08 -0.06 16 1 0.19 0.34 -0.10 -0.02 -0.02 0.00 0.00 -0.02 0.01 17 1 -0.19 0.34 0.10 -0.02 0.02 0.00 0.00 -0.02 -0.01 18 1 -0.01 0.01 0.08 -0.03 -0.01 0.11 -0.10 -0.01 0.01 19 1 0.01 0.01 -0.08 -0.03 0.01 0.11 0.10 -0.01 -0.01 20 1 0.02 0.01 0.00 0.06 0.00 0.00 -0.25 -0.12 0.06 21 1 -0.02 0.01 0.00 0.06 0.00 0.00 0.25 -0.12 -0.06 22 1 0.00 -0.14 0.00 0.24 0.00 -0.02 0.00 -0.58 0.00 23 1 0.00 -0.14 0.00 0.05 0.00 -0.23 0.00 -0.63 0.00 49 50 51 A A A Frequencies -- 1300.1781 1327.6302 1740.6992 Red. masses -- 1.4982 1.6346 8.4054 Frc consts -- 1.4922 1.6975 15.0056 IR Inten -- 25.0483 14.6321 0.0880 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.02 0.07 0.05 -0.04 0.04 0.58 -0.02 2 6 0.03 0.00 -0.02 -0.07 0.05 0.04 0.04 -0.58 -0.02 3 6 -0.05 0.03 0.10 0.03 -0.06 -0.03 0.00 0.04 0.00 4 6 -0.05 -0.03 0.10 -0.03 -0.06 0.03 0.00 -0.04 0.00 5 6 0.00 0.00 -0.01 -0.01 0.02 -0.02 0.00 0.01 0.00 6 6 0.00 0.00 -0.01 0.01 0.02 0.02 0.00 -0.01 0.00 7 6 0.00 -0.08 0.02 0.00 0.09 -0.08 0.00 -0.01 0.00 8 6 0.00 0.08 0.02 0.00 0.09 0.08 0.00 0.01 0.00 9 8 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 12 1 -0.14 -0.12 -0.40 0.02 -0.36 -0.25 0.00 -0.01 -0.01 13 1 0.18 -0.09 -0.32 0.00 -0.36 -0.23 0.00 -0.01 -0.01 14 1 -0.14 0.12 -0.39 -0.02 -0.36 0.25 0.00 0.01 -0.01 15 1 0.18 0.09 -0.32 0.00 -0.36 0.23 0.00 0.01 -0.01 16 1 0.08 0.06 -0.01 -0.13 -0.23 0.07 -0.26 0.15 0.13 17 1 0.08 -0.06 -0.01 0.13 -0.23 -0.07 -0.26 -0.15 0.13 18 1 0.07 0.02 -0.32 -0.02 -0.03 0.13 -0.21 -0.01 0.11 19 1 0.07 -0.02 -0.32 0.02 -0.03 -0.13 -0.21 0.01 0.11 20 1 -0.14 0.02 -0.02 0.00 -0.07 0.03 0.00 -0.01 0.00 21 1 -0.14 -0.02 -0.02 0.00 -0.07 -0.03 0.00 0.01 0.00 22 1 0.03 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 23 1 0.01 0.00 -0.03 0.00 -0.04 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2655.7695 2665.7033 2687.6778 Red. masses -- 1.0904 1.0812 1.0920 Frc consts -- 4.5312 4.5268 4.6478 IR Inten -- 19.9745 0.1408 85.0913 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.06 0.00 0.00 0.06 0.00 0.00 8 6 0.00 0.00 0.00 -0.06 0.00 0.00 0.06 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.05 0.00 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.01 -0.01 0.01 0.42 0.19 -0.24 -0.42 -0.20 0.24 13 1 0.00 0.00 0.00 0.35 -0.18 0.27 -0.34 0.18 -0.27 14 1 -0.01 0.01 0.01 -0.42 0.19 0.24 -0.42 0.20 0.24 15 1 0.00 0.00 0.00 -0.35 -0.18 -0.27 -0.34 -0.18 -0.27 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.02 21 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 -0.02 22 1 0.10 0.00 0.84 0.00 0.00 0.00 0.00 0.00 0.01 23 1 0.51 0.00 0.11 0.00 0.00 0.00 -0.06 0.00 -0.02 55 56 57 A A A Frequencies -- 2693.1711 2699.4893 2701.9110 Red. masses -- 1.0671 1.0562 1.0534 Frc consts -- 4.5603 4.5349 4.5310 IR Inten -- 17.4823 54.5441 36.5319 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 0.01 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 5 6 0.00 -0.02 -0.04 0.00 -0.01 -0.04 0.00 0.01 0.03 6 6 0.00 -0.03 0.05 0.00 0.01 -0.04 0.00 -0.01 0.03 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 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 0.03 0.00 -0.01 0.04 0.00 -0.01 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.01 -0.01 13 1 0.00 0.00 0.00 0.01 0.00 0.01 0.03 -0.01 0.02 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 -0.01 15 1 0.01 0.00 0.00 0.01 0.00 0.01 0.03 0.01 0.02 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 -0.05 0.00 0.00 0.06 0.00 0.00 -0.08 0.00 19 1 0.00 -0.05 0.00 0.00 -0.06 0.00 0.00 0.08 0.00 20 1 0.01 0.28 0.64 0.01 0.22 0.50 -0.01 -0.18 -0.40 21 1 -0.01 0.29 -0.65 0.01 -0.22 0.49 -0.01 0.17 -0.39 22 1 0.00 0.00 0.00 0.06 0.00 0.34 0.07 0.00 0.40 23 1 0.00 0.00 0.00 -0.51 0.00 -0.14 -0.64 0.00 -0.18 58 59 60 A A A Frequencies -- 2717.2071 2718.6470 2745.6748 Red. masses -- 1.0676 1.0683 1.0518 Frc consts -- 4.6440 4.6520 4.6720 IR Inten -- 95.0016 2.9492 28.1486 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.05 0.00 0.00 -0.05 0.00 0.00 0.00 0.01 4 6 0.00 -0.05 0.00 0.00 0.05 0.00 0.00 0.00 -0.01 5 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 7 6 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.03 0.03 8 6 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.03 -0.03 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.03 -0.01 0.01 0.04 0.02 -0.02 -0.40 -0.16 0.20 13 1 0.03 -0.01 0.02 -0.04 0.02 -0.03 0.40 -0.18 0.27 14 1 0.03 -0.01 -0.01 0.04 -0.02 -0.02 0.41 -0.17 -0.20 15 1 -0.03 -0.01 -0.02 -0.04 -0.02 -0.03 -0.41 -0.18 -0.28 16 1 0.03 -0.02 -0.01 -0.05 0.04 0.02 0.00 0.00 0.00 17 1 -0.03 -0.02 0.01 -0.04 -0.04 0.02 0.00 0.00 0.00 18 1 0.02 0.71 -0.01 0.02 0.68 -0.01 0.00 -0.05 0.00 19 1 -0.02 0.69 0.01 0.02 -0.70 -0.01 0.00 -0.05 0.00 20 1 0.00 0.02 0.04 0.00 -0.04 -0.09 0.00 0.00 0.00 21 1 0.00 0.02 -0.05 0.00 0.04 -0.09 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 23 1 0.00 0.00 0.00 -0.03 0.00 -0.01 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 2746.0694 2764.9320 2777.5858 Red. masses -- 1.0451 1.0716 1.0845 Frc consts -- 4.6432 4.8269 4.9296 IR Inten -- 41.9180 96.0655 89.2580 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.04 0.04 0.02 -0.04 0.04 0.02 2 6 0.00 0.00 0.00 0.04 0.04 -0.02 -0.04 -0.04 0.02 3 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 4 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 -0.02 0.04 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.40 0.16 -0.20 0.00 0.00 0.00 -0.02 -0.01 0.01 13 1 -0.41 0.18 -0.28 0.00 0.00 0.00 0.02 -0.01 0.01 14 1 0.39 -0.16 -0.19 0.00 0.00 0.00 -0.02 0.01 0.01 15 1 -0.40 -0.18 -0.27 0.00 0.00 0.00 0.02 0.01 0.01 16 1 0.03 -0.02 -0.01 0.51 -0.42 -0.25 0.50 -0.42 -0.25 17 1 0.03 0.02 -0.01 -0.51 -0.42 0.25 0.50 0.42 -0.25 18 1 0.00 -0.07 0.00 0.00 -0.04 0.00 0.00 0.07 0.00 19 1 0.00 0.07 0.00 0.00 -0.04 0.00 0.00 -0.07 0.00 20 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 21 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.01 -0.01 22 1 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 8 and mass 15.99491 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 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 -- 904.715721523.166301667.73297 X 0.99996 0.00001 -0.00872 Y -0.00001 1.00000 -0.00003 Z 0.00872 0.00003 0.99996 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09574 0.05686 0.05194 Rotational constants (GHZ): 1.99482 1.18486 1.08215 Zero-point vibrational energy 484660.1 (Joules/Mol) 115.83656 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 149.62 224.41 325.77 331.87 478.70 (Kelvin) 502.74 534.85 657.77 768.97 820.76 895.26 994.27 1077.41 1141.95 1189.60 1287.71 1305.27 1329.81 1374.71 1388.77 1394.47 1427.23 1431.14 1490.13 1509.17 1519.88 1546.87 1561.48 1568.20 1572.87 1606.78 1626.13 1634.88 1647.80 1671.41 1719.11 1741.68 1745.30 1752.80 1770.76 1785.90 1816.77 1821.03 1847.17 1852.76 1856.52 1863.86 1868.24 1870.66 1910.16 2504.47 3821.06 3835.35 3866.96 3874.87 3883.96 3887.44 3909.45 3911.52 3950.41 3950.98 3978.12 3996.32 Zero-point correction= 0.184597 (Hartree/Particle) Thermal correction to Energy= 0.192916 Thermal correction to Enthalpy= 0.193860 Thermal correction to Gibbs Free Energy= 0.151645 Sum of electronic and zero-point Energies= 0.070926 Sum of electronic and thermal Energies= 0.079244 Sum of electronic and thermal Enthalpies= 0.080188 Sum of electronic and thermal Free Energies= 0.037973 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 121.056 35.041 88.849 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.220 Vibrational 119.279 29.079 18.661 Vibration 1 0.605 1.946 3.378 Vibration 2 0.620 1.896 2.598 Vibration 3 0.650 1.801 1.907 Vibration 4 0.652 1.794 1.874 Vibration 5 0.715 1.610 1.247 Vibration 6 0.727 1.576 1.169 Vibration 7 0.743 1.530 1.073 Vibration 8 0.815 1.345 0.774 Vibration 9 0.889 1.174 0.577 Vibration 10 0.927 1.095 0.503 Q Log10(Q) Ln(Q) Total Bot 0.177175D-69 -69.751598 -160.608990 Total V=0 0.143577D+16 15.157086 34.900481 Vib (Bot) 0.442877D-83 -83.353717 -191.929025 Vib (Bot) 1 0.197192D+01 0.294888 0.679006 Vib (Bot) 2 0.129773D+01 0.113184 0.260616 Vib (Bot) 3 0.871231D+00 -0.059866 -0.137848 Vib (Bot) 4 0.853644D+00 -0.068723 -0.158241 Vib (Bot) 5 0.560648D+00 -0.251310 -0.578663 Vib (Bot) 6 0.528215D+00 -0.277189 -0.638251 Vib (Bot) 7 0.489167D+00 -0.310543 -0.715051 Vib (Bot) 8 0.372913D+00 -0.428392 -0.986410 Vib (Bot) 9 0.297987D+00 -0.525803 -1.210707 Vib (Bot) 10 0.269669D+00 -0.569169 -1.310561 Vib (V=0) 0.358895D+02 1.554967 3.580445 Vib (V=0) 1 0.253432D+01 0.403861 0.929925 Vib (V=0) 2 0.189072D+01 0.276627 0.636957 Vib (V=0) 3 0.150451D+01 0.177396 0.408469 Vib (V=0) 4 0.148930D+01 0.172981 0.398304 Vib (V=0) 5 0.125122D+01 0.097332 0.224116 Vib (V=0) 6 0.122733D+01 0.088962 0.204842 Vib (V=0) 7 0.119949D+01 0.078996 0.181896 Vib (V=0) 8 0.112375D+01 0.050670 0.116671 Vib (V=0) 9 0.108206D+01 0.034252 0.078868 Vib (V=0) 10 0.106809D+01 0.028606 0.065868 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.542674D+06 5.734539 13.204265 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000039917 -0.000019851 -0.000007586 2 6 0.000013342 0.000014628 -0.000011620 3 6 0.000004468 -0.000036795 0.000018594 4 6 -0.000032805 0.000025863 -0.000033447 5 6 0.000036547 0.000034513 0.000025841 6 6 -0.000008660 -0.000008536 -0.000004431 7 6 -0.000002048 0.000027458 -0.000007454 8 6 0.000028916 -0.000009611 -0.000018345 9 8 -0.000014829 0.000004214 -0.000022888 10 8 -0.000018860 0.000001552 -0.000000968 11 6 0.000016601 0.000009050 0.000031489 12 1 -0.000021606 -0.000007504 0.000008024 13 1 -0.000003387 -0.000009221 0.000012923 14 1 -0.000008973 0.000000782 0.000000654 15 1 0.000005091 0.000007736 0.000003308 16 1 -0.000015420 0.000001705 0.000004812 17 1 -0.000012010 0.000001353 0.000011881 18 1 -0.000001450 -0.000002425 -0.000019822 19 1 0.000004400 -0.000006815 0.000004608 20 1 -0.000010824 -0.000015040 0.000008541 21 1 0.000007067 0.000002971 0.000012311 22 1 -0.000001990 -0.000004513 -0.000013242 23 1 -0.000003486 -0.000011513 -0.000003185 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039917 RMS 0.000016203 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000024048 RMS 0.000006393 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 --- 0.00304 0.00343 0.00345 0.01023 0.01400 Eigenvalues --- 0.01802 0.02106 0.02270 0.02287 0.03035 Eigenvalues --- 0.03079 0.03178 0.03335 0.03682 0.03890 Eigenvalues --- 0.04048 0.04117 0.04838 0.05031 0.05661 Eigenvalues --- 0.05791 0.06188 0.06268 0.06547 0.06943 Eigenvalues --- 0.07119 0.07348 0.07768 0.07934 0.08606 Eigenvalues --- 0.09081 0.09305 0.09598 0.09655 0.10125 Eigenvalues --- 0.14223 0.16039 0.18331 0.22461 0.23194 Eigenvalues --- 0.23600 0.24379 0.25005 0.25118 0.25239 Eigenvalues --- 0.25360 0.25401 0.25567 0.25906 0.26704 Eigenvalues --- 0.27437 0.28124 0.29567 0.29833 0.30202 Eigenvalues --- 0.30689 0.31714 0.33275 0.33298 0.34922 Eigenvalues --- 0.41817 0.46287 0.64360 Angle between quadratic step and forces= 67.75 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00024508 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53607 0.00000 0.00000 0.00002 0.00002 2.53609 R2 2.86824 -0.00002 0.00000 -0.00010 -0.00010 2.86813 R3 2.03741 0.00001 0.00000 0.00004 0.00004 2.03745 R4 2.86818 -0.00001 0.00000 -0.00005 -0.00005 2.86813 R5 2.03741 0.00001 0.00000 0.00004 0.00004 2.03745 R6 2.93620 -0.00002 0.00000 -0.00001 -0.00001 2.93619 R7 2.93047 -0.00001 0.00000 -0.00006 -0.00006 2.93041 R8 2.09217 0.00000 0.00000 0.00002 0.00002 2.09218 R9 2.93623 -0.00001 0.00000 -0.00004 -0.00004 2.93619 R10 2.93036 0.00000 0.00000 0.00005 0.00005 2.93041 R11 2.09214 0.00001 0.00000 0.00004 0.00004 2.09218 R12 2.94337 -0.00001 0.00000 -0.00010 -0.00010 2.94328 R13 2.72852 -0.00001 0.00000 -0.00011 -0.00011 2.72841 R14 2.09149 0.00000 0.00000 0.00006 0.00006 2.09154 R15 2.72838 -0.00001 0.00000 0.00003 0.00003 2.72841 R16 2.09160 -0.00001 0.00000 -0.00005 -0.00005 2.09154 R17 2.91796 0.00002 0.00000 0.00008 0.00008 2.91803 R18 2.08777 -0.00001 0.00000 -0.00002 -0.00002 2.08775 R19 2.08551 0.00000 0.00000 -0.00001 -0.00001 2.08550 R20 2.08785 -0.00002 0.00000 -0.00010 -0.00010 2.08775 R21 2.08542 0.00002 0.00000 0.00008 0.00008 2.08550 R22 2.71851 0.00000 0.00000 0.00002 0.00002 2.71853 R23 2.71848 0.00001 0.00000 0.00005 0.00005 2.71853 R24 2.07705 -0.00001 0.00000 -0.00008 -0.00008 2.07698 R25 2.07759 0.00000 0.00000 0.00000 0.00000 2.07759 A1 1.99985 0.00000 0.00000 -0.00004 -0.00004 1.99982 A2 2.20334 -0.00001 0.00000 -0.00012 -0.00012 2.20322 A3 2.07988 0.00001 0.00000 0.00015 0.00015 2.08004 A4 1.99983 0.00000 0.00000 -0.00001 -0.00001 1.99982 A5 2.20327 0.00000 0.00000 -0.00005 -0.00005 2.20322 A6 2.07997 0.00001 0.00000 0.00006 0.00006 2.08004 A7 1.84528 0.00000 0.00000 0.00014 0.00014 1.84541 A8 1.87383 0.00000 0.00000 0.00006 0.00006 1.87389 A9 1.97480 0.00000 0.00000 -0.00007 -0.00007 1.97472 A10 1.90749 0.00000 0.00000 -0.00008 -0.00008 1.90742 A11 1.92812 -0.00001 0.00000 -0.00020 -0.00020 1.92791 A12 1.93111 0.00000 0.00000 0.00016 0.00016 1.93128 A13 1.84539 0.00000 0.00000 0.00002 0.00002 1.84541 A14 1.87396 0.00000 0.00000 -0.00007 -0.00007 1.87389 A15 1.97466 0.00000 0.00000 0.00006 0.00006 1.97472 A16 1.90731 0.00000 0.00000 0.00011 0.00011 1.90742 A17 1.92792 0.00000 0.00000 -0.00001 -0.00001 1.92791 A18 1.93138 0.00000 0.00000 -0.00010 -0.00010 1.93128 A19 1.91454 0.00000 0.00000 -0.00001 -0.00001 1.91452 A20 1.95062 0.00001 0.00000 0.00024 0.00024 1.95086 A21 1.95129 -0.00001 0.00000 -0.00030 -0.00030 1.95099 A22 1.83637 0.00000 0.00000 0.00002 0.00002 1.83639 A23 1.99161 0.00001 0.00000 0.00012 0.00012 1.99173 A24 1.81456 0.00000 0.00000 -0.00003 -0.00003 1.81452 A25 1.91453 0.00000 0.00000 -0.00001 -0.00001 1.91452 A26 1.95094 0.00000 0.00000 -0.00009 -0.00009 1.95086 A27 1.95098 0.00000 0.00000 0.00001 0.00001 1.95099 A28 1.83640 0.00000 0.00000 -0.00001 -0.00001 1.83639 A29 1.99162 0.00000 0.00000 0.00011 0.00011 1.99173 A30 1.81454 0.00000 0.00000 -0.00002 -0.00002 1.81452 A31 1.91991 -0.00001 0.00000 -0.00010 -0.00010 1.91981 A32 1.90694 0.00000 0.00000 -0.00001 -0.00001 1.90694 A33 1.91151 0.00000 0.00000 0.00009 0.00009 1.91160 A34 1.93615 0.00000 0.00000 0.00003 0.00003 1.93618 A35 1.92918 0.00001 0.00000 0.00007 0.00007 1.92925 A36 1.85910 0.00000 0.00000 -0.00008 -0.00008 1.85901 A37 1.91980 0.00000 0.00000 0.00001 0.00001 1.91981 A38 1.90687 0.00000 0.00000 0.00007 0.00007 1.90694 A39 1.91166 0.00000 0.00000 -0.00006 -0.00006 1.91160 A40 1.93603 0.00001 0.00000 0.00014 0.00014 1.93618 A41 1.92928 0.00000 0.00000 -0.00003 -0.00003 1.92925 A42 1.85915 -0.00001 0.00000 -0.00014 -0.00014 1.85901 A43 1.91069 0.00001 0.00000 -0.00003 -0.00003 1.91066 A44 1.91066 0.00000 0.00000 0.00000 0.00000 1.91066 A45 1.87067 -0.00001 0.00000 -0.00009 -0.00009 1.87058 A46 1.91189 0.00000 0.00000 0.00007 0.00007 1.91196 A47 1.87370 -0.00001 0.00000 -0.00017 -0.00017 1.87353 A48 1.91191 0.00001 0.00000 0.00004 0.00004 1.91196 A49 1.87347 0.00001 0.00000 0.00006 0.00006 1.87353 A50 2.01651 0.00000 0.00000 0.00007 0.00007 2.01658 D1 -0.00010 0.00000 0.00000 0.00010 0.00010 0.00000 D2 -3.12559 0.00000 0.00000 0.00041 0.00041 -3.12518 D3 3.12531 0.00000 0.00000 -0.00014 -0.00014 3.12518 D4 -0.00018 0.00000 0.00000 0.00018 0.00018 0.00000 D5 -1.03100 0.00000 0.00000 -0.00009 -0.00009 -1.03109 D6 1.00384 0.00000 0.00000 0.00001 0.00001 1.00385 D7 3.13997 0.00000 0.00000 -0.00013 -0.00013 3.13984 D8 2.12554 0.00000 0.00000 0.00013 0.00013 2.12567 D9 -2.12281 0.00000 0.00000 0.00023 0.00023 -2.12258 D10 0.01332 0.00000 0.00000 0.00009 0.00009 0.01341 D11 1.03123 0.00000 0.00000 -0.00014 -0.00014 1.03109 D12 -1.00370 -0.00001 0.00000 -0.00015 -0.00015 -1.00385 D13 -3.13949 -0.00001 0.00000 -0.00035 -0.00035 -3.13984 D14 -2.12524 0.00000 0.00000 -0.00043 -0.00043 -2.12567 D15 2.12302 -0.00001 0.00000 -0.00044 -0.00044 2.12258 D16 -0.01278 -0.00001 0.00000 -0.00064 -0.00064 -0.01341 D17 -0.97677 0.00000 0.00000 0.00020 0.00020 -0.97657 D18 -3.00680 -0.00001 0.00000 0.00027 0.00027 -3.00653 D19 1.25047 0.00000 0.00000 0.00035 0.00035 1.25082 D20 1.03523 0.00000 0.00000 0.00030 0.00030 1.03553 D21 -0.99481 0.00000 0.00000 0.00037 0.00037 -0.99443 D22 -3.02071 0.00001 0.00000 0.00045 0.00045 -3.02026 D23 -3.11925 0.00000 0.00000 0.00032 0.00032 -3.11893 D24 1.13390 0.00000 0.00000 0.00039 0.00039 1.13429 D25 -0.89201 0.00001 0.00000 0.00047 0.00047 -0.89154 D26 0.95512 0.00000 0.00000 -0.00013 -0.00013 0.95500 D27 3.08446 0.00000 0.00000 -0.00016 -0.00016 3.08430 D28 -1.16851 0.00000 0.00000 -0.00021 -0.00021 -1.16872 D29 -1.03848 0.00000 0.00000 -0.00028 -0.00028 -1.03876 D30 1.09086 0.00000 0.00000 -0.00031 -0.00031 1.09055 D31 3.12107 -0.00001 0.00000 -0.00036 -0.00036 3.12071 D32 3.11781 0.00000 0.00000 -0.00008 -0.00008 3.11773 D33 -1.03604 0.00000 0.00000 -0.00011 -0.00011 -1.03615 D34 0.99418 0.00000 0.00000 -0.00016 -0.00016 0.99401 D35 0.97640 0.00000 0.00000 0.00017 0.00017 0.97657 D36 3.00620 0.00000 0.00000 0.00034 0.00034 3.00653 D37 -1.25107 0.00000 0.00000 0.00025 0.00025 -1.25082 D38 -1.03573 -0.00001 0.00000 0.00020 0.00020 -1.03553 D39 0.99407 0.00000 0.00000 0.00036 0.00036 0.99443 D40 3.01999 0.00000 0.00000 0.00027 0.00027 3.02026 D41 3.11868 0.00000 0.00000 0.00025 0.00025 3.11893 D42 -1.13471 0.00001 0.00000 0.00042 0.00042 -1.13429 D43 0.89121 0.00000 0.00000 0.00033 0.00033 0.89154 D44 -0.95473 0.00000 0.00000 -0.00026 -0.00026 -0.95500 D45 -3.08381 -0.00001 0.00000 -0.00049 -0.00049 -3.08430 D46 1.16905 0.00000 0.00000 -0.00033 -0.00033 1.16872 D47 1.03898 0.00000 0.00000 -0.00022 -0.00022 1.03876 D48 -1.09010 0.00000 0.00000 -0.00045 -0.00045 -1.09055 D49 -3.12042 0.00000 0.00000 -0.00029 -0.00029 -3.12071 D50 -3.11751 0.00000 0.00000 -0.00022 -0.00022 -3.11773 D51 1.03660 -0.00001 0.00000 -0.00045 -0.00045 1.03615 D52 -0.99372 0.00000 0.00000 -0.00029 -0.00029 -0.99401 D53 0.00021 0.00001 0.00000 -0.00021 -0.00021 0.00000 D54 2.10133 0.00001 0.00000 -0.00033 -0.00033 2.10100 D55 -2.20416 0.00001 0.00000 -0.00030 -0.00030 -2.20446 D56 -2.10050 0.00000 0.00000 -0.00050 -0.00050 -2.10100 D57 0.00062 0.00000 0.00000 -0.00062 -0.00062 0.00000 D58 1.97832 0.00000 0.00000 -0.00059 -0.00059 1.97773 D59 2.20500 -0.00001 0.00000 -0.00054 -0.00054 2.20446 D60 -1.97707 -0.00001 0.00000 -0.00065 -0.00065 -1.97773 D61 0.00063 -0.00001 0.00000 -0.00063 -0.00063 0.00000 D62 -1.88114 0.00000 0.00000 0.00057 0.00057 -1.88057 D63 0.19560 0.00001 0.00000 0.00070 0.00070 0.19630 D64 2.29449 0.00001 0.00000 0.00083 0.00083 2.29533 D65 1.88031 0.00000 0.00000 0.00026 0.00026 1.88057 D66 -0.19663 0.00000 0.00000 0.00033 0.00033 -0.19630 D67 -2.29554 0.00000 0.00000 0.00021 0.00021 -2.29532 D68 -0.00028 0.00000 0.00000 0.00028 0.00028 0.00000 D69 2.11138 0.00000 0.00000 0.00046 0.00046 2.11184 D70 -2.11353 0.00000 0.00000 0.00037 0.00037 -2.11317 D71 -2.11218 0.00000 0.00000 0.00033 0.00033 -2.11184 D72 -0.00052 0.00000 0.00000 0.00052 0.00052 0.00000 D73 2.05775 0.00000 0.00000 0.00042 0.00042 2.05817 D74 2.11279 0.00000 0.00000 0.00037 0.00037 2.11317 D75 -2.05873 0.00000 0.00000 0.00056 0.00056 -2.05817 D76 -0.00046 0.00000 0.00000 0.00046 0.00046 0.00000 D77 -0.32213 0.00000 0.00000 -0.00050 -0.00050 -0.32263 D78 1.75084 0.00000 0.00000 -0.00046 -0.00046 1.75037 D79 -2.33024 0.00000 0.00000 -0.00045 -0.00045 -2.33068 D80 0.32255 0.00000 0.00000 0.00008 0.00008 0.32263 D81 -1.75040 0.00000 0.00000 0.00002 0.00002 -1.75037 D82 2.33082 -0.00001 0.00000 -0.00013 -0.00013 2.33068 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001227 0.001800 YES RMS Displacement 0.000245 0.001200 YES Predicted change in Energy=-5.192901D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.342 -DE/DX = 0.0 ! ! R2 R(1,4) 1.5178 -DE/DX = 0.0 ! ! R3 R(1,16) 1.0781 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5178 -DE/DX = 0.0 ! ! R5 R(2,17) 1.0782 -DE/DX = 0.0 ! ! R6 R(3,6) 1.5538 -DE/DX = 0.0 ! ! R7 R(3,7) 1.5507 -DE/DX = 0.0 ! ! R8 R(3,18) 1.1071 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5538 -DE/DX = 0.0 ! ! R10 R(4,8) 1.5507 -DE/DX = 0.0 ! ! R11 R(4,19) 1.1071 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5576 -DE/DX = 0.0 ! ! R13 R(5,9) 1.4439 -DE/DX = 0.0 ! ! R14 R(5,20) 1.1068 -DE/DX = 0.0 ! ! R15 R(6,10) 1.4438 -DE/DX = 0.0 ! ! R16 R(6,21) 1.1068 -DE/DX = 0.0 ! ! R17 R(7,8) 1.5441 -DE/DX = 0.0 ! ! R18 R(7,14) 1.1048 -DE/DX = 0.0 ! ! R19 R(7,15) 1.1036 -DE/DX = 0.0 ! ! R20 R(8,12) 1.1048 -DE/DX = 0.0 ! ! R21 R(8,13) 1.1036 -DE/DX = 0.0 ! ! R22 R(9,11) 1.4386 -DE/DX = 0.0 ! ! R23 R(10,11) 1.4386 -DE/DX = 0.0 ! ! R24 R(11,22) 1.0991 -DE/DX = 0.0 ! ! R25 R(11,23) 1.0994 -DE/DX = 0.0 ! ! A1 A(2,1,4) 114.5832 -DE/DX = 0.0 ! ! A2 A(2,1,16) 126.242 -DE/DX = 0.0 ! ! A3 A(4,1,16) 119.1685 -DE/DX = 0.0 ! ! A4 A(1,2,3) 114.5818 -DE/DX = 0.0 ! ! A5 A(1,2,17) 126.2383 -DE/DX = 0.0 ! ! A6 A(3,2,17) 119.1736 -DE/DX = 0.0 ! ! A7 A(2,3,6) 105.7265 -DE/DX = 0.0 ! ! A8 A(2,3,7) 107.3625 -DE/DX = 0.0 ! ! A9 A(2,3,18) 113.1476 -DE/DX = 0.0 ! ! A10 A(6,3,7) 109.2913 -DE/DX = 0.0 ! ! A11 A(6,3,18) 110.4729 -DE/DX = 0.0 ! ! A12 A(7,3,18) 110.6447 -DE/DX = 0.0 ! ! A13 A(1,4,5) 105.7332 -DE/DX = 0.0 ! ! A14 A(1,4,8) 107.37 -DE/DX = 0.0 ! ! A15 A(1,4,19) 113.14 -DE/DX = 0.0 ! ! A16 A(5,4,8) 109.2807 -DE/DX = 0.0 ! ! A17 A(5,4,19) 110.4617 -DE/DX = 0.0 ! ! A18 A(8,4,19) 110.6597 -DE/DX = 0.0 ! ! A19 A(4,5,6) 109.6948 -DE/DX = 0.0 ! ! A20 A(4,5,9) 111.7622 -DE/DX = 0.0 ! ! A21 A(4,5,20) 111.8009 -DE/DX = 0.0 ! ! A22 A(6,5,9) 105.2161 -DE/DX = 0.0 ! ! A23 A(6,5,20) 114.1109 -DE/DX = 0.0 ! ! A24 A(9,5,20) 103.9663 -DE/DX = 0.0 ! ! A25 A(3,6,5) 109.6947 -DE/DX = 0.0 ! ! A26 A(3,6,10) 111.7809 -DE/DX = 0.0 ! ! A27 A(3,6,21) 111.7828 -DE/DX = 0.0 ! ! A28 A(5,6,10) 105.2181 -DE/DX = 0.0 ! ! A29 A(5,6,21) 114.1115 -DE/DX = 0.0 ! ! A30 A(10,6,21) 103.9656 -DE/DX = 0.0 ! ! A31 A(3,7,8) 110.0028 -DE/DX = 0.0 ! ! A32 A(3,7,14) 109.2599 -DE/DX = 0.0 ! ! A33 A(3,7,15) 109.5214 -DE/DX = 0.0 ! ! A34 A(8,7,14) 110.933 -DE/DX = 0.0 ! ! A35 A(8,7,15) 110.5338 -DE/DX = 0.0 ! ! A36 A(14,7,15) 106.5185 -DE/DX = 0.0 ! ! A37 A(4,8,7) 109.9962 -DE/DX = 0.0 ! ! A38 A(4,8,12) 109.2557 -DE/DX = 0.0 ! ! A39 A(4,8,13) 109.5302 -DE/DX = 0.0 ! ! A40 A(7,8,12) 110.9266 -DE/DX = 0.0 ! ! A41 A(7,8,13) 110.5396 -DE/DX = 0.0 ! ! A42 A(12,8,13) 106.5214 -DE/DX = 0.0 ! ! A43 A(5,9,11) 109.4745 -DE/DX = 0.0 ! ! A44 A(6,10,11) 109.4725 -DE/DX = 0.0 ! ! A45 A(9,11,10) 107.1817 -DE/DX = 0.0 ! ! A46 A(9,11,22) 109.5431 -DE/DX = 0.0 ! ! A47 A(9,11,23) 107.355 -DE/DX = 0.0 ! ! A48 A(10,11,22) 109.5445 -DE/DX = 0.0 ! ! A49 A(10,11,23) 107.3418 -DE/DX = 0.0 ! ! A50 A(22,11,23) 115.5375 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) -0.0058 -DE/DX = 0.0 ! ! D2 D(4,1,2,17) -179.083 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) 179.0672 -DE/DX = 0.0 ! ! D4 D(16,1,2,17) -0.0101 -DE/DX = 0.0 ! ! D5 D(2,1,4,5) -59.0718 -DE/DX = 0.0 ! ! D6 D(2,1,4,8) 57.5155 -DE/DX = 0.0 ! ! D7 D(2,1,4,19) 179.9069 -DE/DX = 0.0 ! ! D8 D(16,1,4,5) 121.7845 -DE/DX = 0.0 ! ! D9 D(16,1,4,8) -121.6282 -DE/DX = 0.0 ! ! D10 D(16,1,4,19) 0.7631 -DE/DX = 0.0 ! ! D11 D(1,2,3,6) 59.0851 -DE/DX = 0.0 ! ! D12 D(1,2,3,7) -57.5077 -DE/DX = 0.0 ! ! D13 D(1,2,3,18) -179.8797 -DE/DX = 0.0 ! ! D14 D(17,2,3,6) -121.7673 -DE/DX = 0.0 ! ! D15 D(17,2,3,7) 121.64 -DE/DX = 0.0 ! ! D16 D(17,2,3,18) -0.7321 -DE/DX = 0.0 ! ! D17 D(2,3,6,5) -55.9646 -DE/DX = 0.0 ! ! D18 D(2,3,6,10) -172.2772 -DE/DX = 0.0 ! ! D19 D(2,3,6,21) 71.6469 -DE/DX = 0.0 ! ! D20 D(7,3,6,5) 59.3144 -DE/DX = 0.0 ! ! D21 D(7,3,6,10) -56.9982 -DE/DX = 0.0 ! ! D22 D(7,3,6,21) -173.0741 -DE/DX = 0.0 ! ! D23 D(18,3,6,5) -178.7199 -DE/DX = 0.0 ! ! D24 D(18,3,6,10) 64.9675 -DE/DX = 0.0 ! ! D25 D(18,3,6,21) -51.1084 -DE/DX = 0.0 ! ! D26 D(2,3,7,8) 54.7246 -DE/DX = 0.0 ! ! D27 D(2,3,7,14) 176.7264 -DE/DX = 0.0 ! ! D28 D(2,3,7,15) -66.9508 -DE/DX = 0.0 ! ! D29 D(6,3,7,8) -59.5004 -DE/DX = 0.0 ! ! D30 D(6,3,7,14) 62.5015 -DE/DX = 0.0 ! ! D31 D(6,3,7,15) 178.8243 -DE/DX = 0.0 ! ! D32 D(18,3,7,8) 178.6374 -DE/DX = 0.0 ! ! D33 D(18,3,7,14) -59.3607 -DE/DX = 0.0 ! ! D34 D(18,3,7,15) 56.9621 -DE/DX = 0.0 ! ! D35 D(1,4,5,6) 55.9434 -DE/DX = 0.0 ! ! D36 D(1,4,5,9) 172.2424 -DE/DX = 0.0 ! ! D37 D(1,4,5,20) -71.6812 -DE/DX = 0.0 ! ! D38 D(8,4,5,6) -59.3428 -DE/DX = 0.0 ! ! D39 D(8,4,5,9) 56.9563 -DE/DX = 0.0 ! ! D40 D(8,4,5,20) 173.0327 -DE/DX = 0.0 ! ! D41 D(19,4,5,6) 178.6871 -DE/DX = 0.0 ! ! D42 D(19,4,5,9) -65.0139 -DE/DX = 0.0 ! ! D43 D(19,4,5,20) 51.0626 -DE/DX = 0.0 ! ! D44 D(1,4,8,7) -54.7023 -DE/DX = 0.0 ! ! D45 D(1,4,8,12) -176.6892 -DE/DX = 0.0 ! ! D46 D(1,4,8,13) 66.9817 -DE/DX = 0.0 ! ! D47 D(5,4,8,7) 59.5291 -DE/DX = 0.0 ! ! D48 D(5,4,8,12) -62.4579 -DE/DX = 0.0 ! ! D49 D(5,4,8,13) -178.7869 -DE/DX = 0.0 ! ! D50 D(19,4,8,7) -178.62 -DE/DX = 0.0 ! ! D51 D(19,4,8,12) 59.393 -DE/DX = 0.0 ! ! D52 D(19,4,8,13) -56.936 -DE/DX = 0.0 ! ! D53 D(4,5,6,3) 0.0121 -DE/DX = 0.0 ! ! D54 D(4,5,6,10) 120.3972 -DE/DX = 0.0 ! ! D55 D(4,5,6,21) -126.2888 -DE/DX = 0.0 ! ! D56 D(9,5,6,3) -120.3497 -DE/DX = 0.0 ! ! D57 D(9,5,6,10) 0.0354 -DE/DX = 0.0 ! ! D58 D(9,5,6,21) 113.3493 -DE/DX = 0.0 ! ! D59 D(20,5,6,3) 126.3369 -DE/DX = 0.0 ! ! D60 D(20,5,6,10) -113.278 -DE/DX = 0.0 ! ! D61 D(20,5,6,21) 0.036 -DE/DX = 0.0 ! ! D62 D(4,5,9,11) -107.7815 -DE/DX = 0.0 ! ! D63 D(6,5,9,11) 11.2072 -DE/DX = 0.0 ! ! D64 D(20,5,9,11) 131.4648 -DE/DX = 0.0 ! ! D65 D(3,6,10,11) 107.734 -DE/DX = 0.0 ! ! D66 D(5,6,10,11) -11.2658 -DE/DX = 0.0 ! ! D67 D(21,6,10,11) -131.5246 -DE/DX = 0.0 ! ! D68 D(3,7,8,4) -0.0159 -DE/DX = 0.0 ! ! D69 D(3,7,8,12) 120.9733 -DE/DX = 0.0 ! ! D70 D(3,7,8,13) -121.0964 -DE/DX = 0.0 ! ! D71 D(14,7,8,4) -121.0188 -DE/DX = 0.0 ! ! D72 D(14,7,8,12) -0.0297 -DE/DX = 0.0 ! ! D73 D(14,7,8,13) 117.9006 -DE/DX = 0.0 ! ! D74 D(15,7,8,4) 121.0542 -DE/DX = 0.0 ! ! D75 D(15,7,8,12) -117.9566 -DE/DX = 0.0 ! ! D76 D(15,7,8,13) -0.0263 -DE/DX = 0.0 ! ! D77 D(5,9,11,10) -18.4565 -DE/DX = 0.0 ! ! D78 D(5,9,11,22) 100.3156 -DE/DX = 0.0 ! ! D79 D(5,9,11,23) -133.5127 -DE/DX = 0.0 ! ! D80 D(6,10,11,9) 18.4808 -DE/DX = 0.0 ! ! D81 D(6,10,11,22) -100.2903 -DE/DX = 0.0 ! ! D82 D(6,10,11,23) 133.5459 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-107|Freq|RPM6|ZDO|C9H12O2|WLT113|15-Feb-201 7|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||WL T_exercise 2_exo product_opt||0,1|C,-3.4345792705,-0.2296950887,0.2843 228051|C,-3.5579586697,1.105082461,0.2196303958|C,-2.2443760519,1.8637 626085,0.2701214291|C,-2.0048803934,-0.7270098219,0.3955498538|C,-1.27 39442765,-0.1941119986,-0.8677777999|C,-1.4173107536,1.3550221645,-0.9 428697275|C,-1.5272108467,1.4603642332,1.5845537103|C,-1.3850264563,-0 .0753990339,1.6587997448|O,0.1474517395,-0.4406811942,-0.8077953675|O, -0.0657350638,1.8622497791,-0.9202894421|C,0.8398758329,0.7988232904,- 0.576131531|H,-0.3230762203,-0.3700667386,1.7369814075|H,-1.886698687, -0.4675663853,2.5601165526|H,-0.5380611946,1.9507770991,1.625309324|H, 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