Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6236. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 23-Jan-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\Yr 3 TS Comp Lab\Exercise 2\Product Endo B3LYP.chk Default route: MaxDisk=10GB ------------------------------------------------------------------- # opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine ------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.09288 1.71827 0. C -0.09281 3.05964 0.00049 H -0.01518 1.07974 -0.8653 H -0.01513 3.69886 -0.86427 C -0.21585 1.08595 1.37052 H -0.19918 -0.02009 1.32415 C -0.21597 3.6907 1.3716 H -0.19889 4.7968 1.32654 C -1.53184 1.61482 2.00698 H -2.39371 1.23135 1.43264 H -1.64661 1.22326 3.03149 C -1.53247 3.16136 2.00636 H -1.64962 3.55391 3.03018 H -2.39364 3.54337 1.4299 C 0.93597 1.60847 2.27207 H 0.91325 1.15361 3.28004 C 0.9357 3.16725 2.27288 H 0.91268 3.62099 3.28133 O 2.23101 1.2363 1.75274 O 2.23063 3.5404 1.75398 C 2.83371 2.38875 1.13467 H 3.89666 2.38877 1.41053 H 2.61503 2.38936 0.0576 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3414 estimate D2E/DX2 ! ! R2 R(1,3) 1.0782 estimate D2E/DX2 ! ! R3 R(1,5) 1.5144 estimate D2E/DX2 ! ! R4 R(2,4) 1.0782 estimate D2E/DX2 ! ! R5 R(2,7) 1.5144 estimate D2E/DX2 ! ! R6 R(5,6) 1.1071 estimate D2E/DX2 ! ! R7 R(5,9) 1.5545 estimate D2E/DX2 ! ! R8 R(5,15) 1.5532 estimate D2E/DX2 ! ! R9 R(7,8) 1.1071 estimate D2E/DX2 ! ! R10 R(7,12) 1.5544 estimate D2E/DX2 ! ! R11 R(7,17) 1.5533 estimate D2E/DX2 ! ! R12 R(9,10) 1.1044 estimate D2E/DX2 ! ! R13 R(9,11) 1.1028 estimate D2E/DX2 ! ! R14 R(9,12) 1.5465 estimate D2E/DX2 ! ! R15 R(12,13) 1.1027 estimate D2E/DX2 ! ! R16 R(12,14) 1.1045 estimate D2E/DX2 ! ! R17 R(15,16) 1.1061 estimate D2E/DX2 ! ! R18 R(15,17) 1.5588 estimate D2E/DX2 ! ! R19 R(15,19) 1.4441 estimate D2E/DX2 ! ! R20 R(17,18) 1.1061 estimate D2E/DX2 ! ! R21 R(17,20) 1.4441 estimate D2E/DX2 ! ! R22 R(19,21) 1.4399 estimate D2E/DX2 ! ! R23 R(20,21) 1.44 estimate D2E/DX2 ! ! R24 R(21,22) 1.0982 estimate D2E/DX2 ! ! R25 R(21,23) 1.099 estimate D2E/DX2 ! ! A1 A(2,1,3) 126.3353 estimate D2E/DX2 ! ! A2 A(2,1,5) 114.6591 estimate D2E/DX2 ! ! A3 A(3,1,5) 119.0056 estimate D2E/DX2 ! ! A4 A(1,2,4) 126.3406 estimate D2E/DX2 ! ! A5 A(1,2,7) 114.6479 estimate D2E/DX2 ! ! A6 A(4,2,7) 119.0114 estimate D2E/DX2 ! ! A7 A(1,5,6) 112.2104 estimate D2E/DX2 ! ! A8 A(1,5,9) 107.2908 estimate D2E/DX2 ! ! A9 A(1,5,15) 108.9428 estimate D2E/DX2 ! ! A10 A(6,5,9) 111.7009 estimate D2E/DX2 ! ! A11 A(6,5,15) 110.4395 estimate D2E/DX2 ! ! A12 A(9,5,15) 106.0024 estimate D2E/DX2 ! ! A13 A(2,7,8) 112.2235 estimate D2E/DX2 ! ! A14 A(2,7,12) 107.259 estimate D2E/DX2 ! ! A15 A(2,7,17) 108.9424 estimate D2E/DX2 ! ! A16 A(8,7,12) 111.709 estimate D2E/DX2 ! ! A17 A(8,7,17) 110.4172 estimate D2E/DX2 ! ! A18 A(12,7,17) 106.0365 estimate D2E/DX2 ! ! A19 A(5,9,10) 109.2437 estimate D2E/DX2 ! ! A20 A(5,9,11) 110.3448 estimate D2E/DX2 ! ! A21 A(5,9,12) 109.9005 estimate D2E/DX2 ! ! A22 A(10,9,11) 106.1782 estimate D2E/DX2 ! ! A23 A(10,9,12) 110.285 estimate D2E/DX2 ! ! A24 A(11,9,12) 110.8182 estimate D2E/DX2 ! ! A25 A(7,12,9) 109.8985 estimate D2E/DX2 ! ! A26 A(7,12,13) 110.3574 estimate D2E/DX2 ! ! A27 A(7,12,14) 109.2353 estimate D2E/DX2 ! ! A28 A(9,12,13) 110.833 estimate D2E/DX2 ! ! A29 A(9,12,14) 110.2677 estimate D2E/DX2 ! ! A30 A(13,12,14) 106.1781 estimate D2E/DX2 ! ! A31 A(5,15,16) 112.0473 estimate D2E/DX2 ! ! A32 A(5,15,17) 109.6685 estimate D2E/DX2 ! ! A33 A(5,15,19) 111.6906 estimate D2E/DX2 ! ! A34 A(16,15,17) 114.2528 estimate D2E/DX2 ! ! A35 A(16,15,19) 103.8964 estimate D2E/DX2 ! ! A36 A(17,15,19) 104.9553 estimate D2E/DX2 ! ! A37 A(7,17,15) 109.6837 estimate D2E/DX2 ! ! A38 A(7,17,18) 112.0465 estimate D2E/DX2 ! ! A39 A(7,17,20) 111.672 estimate D2E/DX2 ! ! A40 A(15,17,18) 114.2489 estimate D2E/DX2 ! ! A41 A(15,17,20) 104.9551 estimate D2E/DX2 ! ! A42 A(18,17,20) 103.9029 estimate D2E/DX2 ! ! A43 A(15,19,21) 108.8721 estimate D2E/DX2 ! ! A44 A(17,20,21) 108.8708 estimate D2E/DX2 ! ! A45 A(19,21,20) 106.2718 estimate D2E/DX2 ! ! A46 A(19,21,22) 107.297 estimate D2E/DX2 ! ! A47 A(19,21,23) 109.7437 estimate D2E/DX2 ! ! A48 A(20,21,22) 107.2974 estimate D2E/DX2 ! ! A49 A(20,21,23) 109.7376 estimate D2E/DX2 ! ! A50 A(22,21,23) 116.0252 estimate D2E/DX2 ! ! D1 D(3,1,2,4) 0.0054 estimate D2E/DX2 ! ! D2 D(3,1,2,7) 179.9997 estimate D2E/DX2 ! ! D3 D(5,1,2,4) 179.9956 estimate D2E/DX2 ! ! D4 D(5,1,2,7) -0.0102 estimate D2E/DX2 ! ! D5 D(2,1,5,6) -179.2983 estimate D2E/DX2 ! ! D6 D(2,1,5,9) 57.6497 estimate D2E/DX2 ! ! D7 D(2,1,5,15) -56.6869 estimate D2E/DX2 ! ! D8 D(3,1,5,6) 0.6926 estimate D2E/DX2 ! ! D9 D(3,1,5,9) -122.3594 estimate D2E/DX2 ! ! D10 D(3,1,5,15) 123.304 estimate D2E/DX2 ! ! D11 D(1,2,7,8) 179.2798 estimate D2E/DX2 ! ! D12 D(1,2,7,12) -57.6716 estimate D2E/DX2 ! ! D13 D(1,2,7,17) 56.6882 estimate D2E/DX2 ! ! D14 D(4,2,7,8) -0.7255 estimate D2E/DX2 ! ! D15 D(4,2,7,12) 122.3231 estimate D2E/DX2 ! ! D16 D(4,2,7,17) -123.3172 estimate D2E/DX2 ! ! D17 D(1,5,9,10) 66.4444 estimate D2E/DX2 ! ! D18 D(1,5,9,11) -177.1839 estimate D2E/DX2 ! ! D19 D(1,5,9,12) -54.6802 estimate D2E/DX2 ! ! D20 D(6,5,9,10) -56.9214 estimate D2E/DX2 ! ! D21 D(6,5,9,11) 59.4503 estimate D2E/DX2 ! ! D22 D(6,5,9,12) -178.046 estimate D2E/DX2 ! ! D23 D(15,5,9,10) -177.2621 estimate D2E/DX2 ! ! D24 D(15,5,9,11) -60.8904 estimate D2E/DX2 ! ! D25 D(15,5,9,12) 61.6133 estimate D2E/DX2 ! ! D26 D(1,5,15,16) -178.2439 estimate D2E/DX2 ! ! D27 D(1,5,15,17) 53.7762 estimate D2E/DX2 ! ! D28 D(1,5,15,19) -62.1434 estimate D2E/DX2 ! ! D29 D(6,5,15,16) -54.5736 estimate D2E/DX2 ! ! D30 D(6,5,15,17) 177.4466 estimate D2E/DX2 ! ! D31 D(6,5,15,19) 61.527 estimate D2E/DX2 ! ! D32 D(9,5,15,16) 66.584 estimate D2E/DX2 ! ! D33 D(9,5,15,17) -61.3958 estimate D2E/DX2 ! ! D34 D(9,5,15,19) -177.3155 estimate D2E/DX2 ! ! D35 D(2,7,12,9) 54.8196 estimate D2E/DX2 ! ! D36 D(2,7,12,13) 177.3489 estimate D2E/DX2 ! ! D37 D(2,7,12,14) -66.2772 estimate D2E/DX2 ! ! D38 D(8,7,12,9) 178.1852 estimate D2E/DX2 ! ! D39 D(8,7,12,13) -59.2854 estimate D2E/DX2 ! ! D40 D(8,7,12,14) 57.0885 estimate D2E/DX2 ! ! D41 D(17,7,12,9) -61.475 estimate D2E/DX2 ! ! D42 D(17,7,12,13) 61.0543 estimate D2E/DX2 ! ! D43 D(17,7,12,14) 177.4282 estimate D2E/DX2 ! ! D44 D(2,7,17,15) -53.7557 estimate D2E/DX2 ! ! D45 D(2,7,17,18) 178.2582 estimate D2E/DX2 ! ! D46 D(2,7,17,20) 62.1621 estimate D2E/DX2 ! ! D47 D(8,7,17,15) -177.4275 estimate D2E/DX2 ! ! D48 D(8,7,17,18) 54.5864 estimate D2E/DX2 ! ! D49 D(8,7,17,20) -61.5098 estimate D2E/DX2 ! ! D50 D(12,7,17,15) 61.3968 estimate D2E/DX2 ! ! D51 D(12,7,17,18) -66.5893 estimate D2E/DX2 ! ! D52 D(12,7,17,20) 177.3145 estimate D2E/DX2 ! ! D53 D(5,9,12,7) -0.0912 estimate D2E/DX2 ! ! D54 D(5,9,12,13) -122.3388 estimate D2E/DX2 ! ! D55 D(5,9,12,14) 120.3833 estimate D2E/DX2 ! ! D56 D(10,9,12,7) -120.5884 estimate D2E/DX2 ! ! D57 D(10,9,12,13) 117.164 estimate D2E/DX2 ! ! D58 D(10,9,12,14) -0.1139 estimate D2E/DX2 ! ! D59 D(11,9,12,7) 122.1319 estimate D2E/DX2 ! ! D60 D(11,9,12,13) -0.1157 estimate D2E/DX2 ! ! D61 D(11,9,12,14) -117.3936 estimate D2E/DX2 ! ! D62 D(5,15,17,7) -0.0163 estimate D2E/DX2 ! ! D63 D(5,15,17,18) 126.7369 estimate D2E/DX2 ! ! D64 D(5,15,17,20) -120.1166 estimate D2E/DX2 ! ! D65 D(16,15,17,7) -126.7609 estimate D2E/DX2 ! ! D66 D(16,15,17,18) -0.0077 estimate D2E/DX2 ! ! D67 D(16,15,17,20) 113.1388 estimate D2E/DX2 ! ! D68 D(19,15,17,7) 120.0983 estimate D2E/DX2 ! ! D69 D(19,15,17,18) -113.1486 estimate D2E/DX2 ! ! D70 D(19,15,17,20) -0.002 estimate D2E/DX2 ! ! D71 D(5,15,19,21) 103.8813 estimate D2E/DX2 ! ! D72 D(16,15,19,21) -135.1503 estimate D2E/DX2 ! ! D73 D(17,15,19,21) -14.8807 estimate D2E/DX2 ! ! D74 D(7,17,20,21) -103.8869 estimate D2E/DX2 ! ! D75 D(15,17,20,21) 14.8834 estimate D2E/DX2 ! ! D76 D(18,17,20,21) 135.1514 estimate D2E/DX2 ! ! D77 D(15,19,21,20) 24.431 estimate D2E/DX2 ! ! D78 D(15,19,21,22) 138.9695 estimate D2E/DX2 ! ! D79 D(15,19,21,23) -94.1591 estimate D2E/DX2 ! ! D80 D(17,20,21,19) -24.4322 estimate D2E/DX2 ! ! D81 D(17,20,21,22) -138.9705 estimate D2E/DX2 ! ! D82 D(17,20,21,23) 94.1619 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.092879 1.718266 0.000000 2 6 0 -0.092809 3.059640 0.000492 3 1 0 -0.015178 1.079743 -0.865298 4 1 0 -0.015130 3.698861 -0.864272 5 6 0 -0.215849 1.085954 1.370519 6 1 0 -0.199182 -0.020088 1.324154 7 6 0 -0.215970 3.690701 1.371597 8 1 0 -0.198893 4.796798 1.326544 9 6 0 -1.531841 1.614824 2.006981 10 1 0 -2.393705 1.231352 1.432643 11 1 0 -1.646613 1.223260 3.031491 12 6 0 -1.532471 3.161357 2.006357 13 1 0 -1.649615 3.553908 3.030184 14 1 0 -2.393643 3.543369 1.429904 15 6 0 0.935974 1.608471 2.272070 16 1 0 0.913249 1.153609 3.280038 17 6 0 0.935702 3.167252 2.272875 18 1 0 0.912682 3.620990 3.281327 19 8 0 2.231014 1.236300 1.752742 20 8 0 2.230628 3.540404 1.753978 21 6 0 2.833708 2.388753 1.134670 22 1 0 3.896658 2.388771 1.410529 23 1 0 2.615032 2.389355 0.057598 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341374 0.000000 3 H 1.078188 2.162316 0.000000 4 H 2.162352 1.078172 2.619118 0.000000 5 C 1.514352 2.405733 2.244813 3.444105 0.000000 6 H 2.187821 3.353822 2.457069 4.318989 1.107139 7 C 2.405604 1.514376 3.443997 2.244886 2.604747 8 H 3.353851 2.188010 4.319076 2.457419 3.711143 9 C 2.471697 2.860822 3.291894 3.858460 1.554549 10 H 2.753789 3.269223 3.310726 4.125777 2.183588 11 H 3.442246 3.869568 4.226954 4.895642 2.196535 12 C 2.860141 2.471127 3.857680 3.291162 2.538716 13 H 3.869758 3.441944 4.895677 4.226031 3.301662 14 H 3.266365 2.751554 4.122439 3.308284 3.284083 15 C 2.496577 2.885195 3.320741 3.887283 1.553227 16 H 3.477036 3.924351 4.248675 4.951313 2.219392 17 C 2.885048 2.496626 3.887158 3.320901 2.544036 18 H 3.924107 3.477068 4.951097 4.248869 3.369151 19 O 2.950402 3.434400 3.453118 4.237704 2.481096 20 O 3.434430 2.950289 4.237818 3.453081 3.486634 21 C 3.209664 3.209509 3.718808 3.718606 3.324561 22 H 4.284341 4.284170 4.711200 4.710960 4.314122 23 H 2.790423 2.790152 3.079744 3.079351 3.381790 6 7 8 9 10 6 H 0.000000 7 C 3.711130 0.000000 8 H 4.816887 1.107146 0.000000 9 C 2.217018 2.538601 3.516348 0.000000 10 H 2.528597 3.285522 4.188181 1.104411 0.000000 11 H 2.560463 3.300038 4.215793 1.102776 1.764802 12 C 3.516341 1.554445 2.217035 1.546533 2.189929 13 H 4.217552 2.196579 2.559640 2.195646 2.915489 14 H 4.186295 2.183430 2.529564 2.189750 2.312019 15 C 2.199847 2.544309 3.513883 2.482020 3.454507 16 H 2.537824 3.369587 4.280867 2.794970 3.788780 17 C 3.513854 1.553271 2.199606 2.927371 3.941909 18 H 4.280679 2.219411 2.537578 3.409450 4.478861 19 O 2.769125 3.486701 4.331655 3.790382 4.635786 20 O 4.331954 2.480856 2.768357 4.234152 5.178748 21 C 3.877737 3.324416 3.877134 4.518618 5.362295 22 H 4.752470 4.313959 4.751756 5.515737 6.395997 23 H 3.915275 3.381518 3.914611 4.647209 5.321576 11 12 13 14 15 11 H 0.000000 12 C 2.195484 0.000000 13 H 2.330650 1.102742 0.000000 14 H 2.916512 1.104467 1.764819 0.000000 15 C 2.719350 2.928358 3.323362 3.942008 0.000000 16 H 2.572843 3.410991 3.520246 4.479898 1.106081 17 C 3.320083 2.482528 2.721559 3.454939 1.558781 18 H 3.515895 2.795637 2.575449 3.790195 2.251527 19 O 4.083058 4.234854 4.697068 5.178247 1.444071 20 O 4.694059 3.790552 4.084748 4.635614 2.382627 21 C 5.002957 4.518880 5.005072 5.361483 2.346042 22 H 5.891841 5.516098 5.894232 6.395417 3.180687 23 H 5.325921 4.647088 5.327257 5.319943 2.886677 16 17 18 19 20 16 H 0.000000 17 C 2.251586 0.000000 18 H 2.467381 1.106067 0.000000 19 O 2.018905 2.382634 3.124311 0.000000 20 O 3.124282 1.444067 2.018978 2.304104 0.000000 21 C 3.133105 2.346060 3.133191 1.439931 1.439982 22 H 3.731142 3.180713 3.731268 2.054183 2.054233 23 H 3.848019 2.886646 3.848032 2.085790 2.085758 21 22 23 21 C 0.000000 22 H 1.098163 0.000000 23 H 1.099047 1.863595 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.600930 0.670086 1.470024 2 6 0 -0.600860 -0.671288 1.469532 3 1 0 -0.523229 1.308609 2.335322 4 1 0 -0.523181 -1.310509 2.334296 5 6 0 -0.723900 1.302398 0.099505 6 1 0 -0.707233 2.408440 0.145870 7 6 0 -0.724021 -1.302349 0.098427 8 1 0 -0.706944 -2.408446 0.143480 9 6 0 -2.039892 0.773528 -0.536957 10 1 0 -2.901756 1.157000 0.037381 11 1 0 -2.154664 1.165092 -1.561467 12 6 0 -2.040522 -0.773005 -0.536333 13 1 0 -2.157666 -1.165556 -1.560160 14 1 0 -2.901694 -1.155017 0.040120 15 6 0 0.427923 0.779881 -0.802046 16 1 0 0.405198 1.234743 -1.810014 17 6 0 0.427651 -0.778900 -0.802851 18 1 0 0.404631 -1.232638 -1.811303 19 8 0 1.722963 1.152052 -0.282718 20 8 0 1.722577 -1.152052 -0.283954 21 6 0 2.325657 -0.000401 0.335354 22 1 0 3.388607 -0.000419 0.059495 23 1 0 2.106981 -0.001003 1.412426 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0269189 1.1689396 1.0615359 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 673.3926075872 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.89D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.580892719 A.U. after 12 cycles NFock= 12 Conv=0.59D-08 -V/T= 2.0096 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14338 -19.14337 -10.27060 -10.23983 -10.23965 Alpha occ. eigenvalues -- -10.19463 -10.19461 -10.18920 -10.18901 -10.18418 Alpha occ. eigenvalues -- -10.18335 -1.06223 -0.97498 -0.86205 -0.74932 Alpha occ. eigenvalues -- -0.74901 -0.74084 -0.63567 -0.60869 -0.59304 Alpha occ. eigenvalues -- -0.59198 -0.52571 -0.49654 -0.49608 -0.47689 Alpha occ. eigenvalues -- -0.46109 -0.43033 -0.42452 -0.41246 -0.39981 Alpha occ. eigenvalues -- -0.38818 -0.38001 -0.37524 -0.34913 -0.34170 Alpha occ. eigenvalues -- -0.31701 -0.30649 -0.30441 -0.26334 -0.25404 Alpha occ. eigenvalues -- -0.23231 Alpha virt. eigenvalues -- 0.01465 0.07641 0.09036 0.11844 0.12089 Alpha virt. eigenvalues -- 0.13805 0.13863 0.14088 0.15926 0.16033 Alpha virt. eigenvalues -- 0.16432 0.18110 0.18348 0.19330 0.20298 Alpha virt. eigenvalues -- 0.20975 0.22031 0.22514 0.23268 0.23915 Alpha virt. eigenvalues -- 0.25361 0.28704 0.30581 0.34319 0.40800 Alpha virt. eigenvalues -- 0.41238 0.48275 0.50693 0.52659 0.53344 Alpha virt. eigenvalues -- 0.53517 0.56051 0.56512 0.58067 0.59859 Alpha virt. eigenvalues -- 0.60460 0.61550 0.63634 0.64230 0.65559 Alpha virt. eigenvalues -- 0.68561 0.68664 0.70673 0.73103 0.74874 Alpha virt. eigenvalues -- 0.79249 0.80414 0.81914 0.82141 0.84074 Alpha virt. eigenvalues -- 0.84228 0.85030 0.85277 0.85970 0.86769 Alpha virt. eigenvalues -- 0.88538 0.89103 0.90077 0.91516 0.93341 Alpha virt. eigenvalues -- 0.94733 0.95284 0.97226 0.98334 1.01662 Alpha virt. eigenvalues -- 1.06268 1.10885 1.11575 1.14435 1.17303 Alpha virt. eigenvalues -- 1.19066 1.21366 1.26273 1.28301 1.30349 Alpha virt. eigenvalues -- 1.39412 1.39421 1.47804 1.48993 1.50920 Alpha virt. eigenvalues -- 1.58527 1.62198 1.64342 1.68470 1.70451 Alpha virt. eigenvalues -- 1.70815 1.71070 1.74898 1.75294 1.76019 Alpha virt. eigenvalues -- 1.80417 1.82719 1.83033 1.86334 1.86745 Alpha virt. eigenvalues -- 1.92177 1.95437 1.96244 1.96578 1.98462 Alpha virt. eigenvalues -- 2.02642 2.03324 2.05960 2.06117 2.10108 Alpha virt. eigenvalues -- 2.10351 2.13526 2.20950 2.21993 2.22744 Alpha virt. eigenvalues -- 2.24042 2.27071 2.29009 2.30057 2.36055 Alpha virt. eigenvalues -- 2.39370 2.40475 2.43586 2.43881 2.46794 Alpha virt. eigenvalues -- 2.47787 2.54221 2.59411 2.61430 2.65747 Alpha virt. eigenvalues -- 2.66299 2.69370 2.69576 2.70084 2.74809 Alpha virt. eigenvalues -- 2.77578 2.84214 2.86884 2.89207 2.92713 Alpha virt. eigenvalues -- 2.97417 3.13476 4.00060 4.17359 4.18046 Alpha virt. eigenvalues -- 4.26864 4.30014 4.42949 4.43194 4.56432 Alpha virt. eigenvalues -- 4.56628 4.71904 4.98231 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.947581 0.660063 0.369106 -0.046762 0.358623 -0.036223 2 C 0.660063 4.947627 -0.046768 0.369104 -0.042487 0.005950 3 H 0.369106 -0.046768 0.589139 -0.006060 -0.044145 -0.005900 4 H -0.046762 0.369104 -0.006060 0.589121 0.005172 -0.000128 5 C 0.358623 -0.042487 -0.044145 0.005172 5.078303 0.369028 6 H -0.036223 0.005950 -0.005900 -0.000128 0.369028 0.605014 7 C -0.042551 0.358573 0.005175 -0.044144 0.006083 0.000119 8 H 0.005950 -0.036209 -0.000128 -0.005896 0.000118 0.000002 9 C -0.031765 -0.031505 0.003130 -0.000074 0.324301 -0.035486 10 H -0.004819 0.002180 0.000592 -0.000019 -0.025593 -0.002456 11 H 0.005329 0.000989 -0.000189 0.000019 -0.035490 -0.001900 12 C -0.031476 -0.031796 -0.000075 0.003127 -0.043314 0.005141 13 H 0.000991 0.005336 0.000019 -0.000189 0.001175 -0.000145 14 H 0.002189 -0.004836 -0.000019 0.000599 0.001574 -0.000131 15 C -0.026565 -0.027336 0.002318 0.000099 0.340588 -0.035631 16 H 0.005471 0.000678 -0.000168 0.000017 -0.057034 -0.003871 17 C -0.027357 -0.026543 0.000099 0.002320 -0.047092 0.005010 18 H 0.000678 0.005470 0.000017 -0.000168 0.002811 -0.000145 19 O 0.005844 -0.001081 0.000197 -0.000030 -0.050800 0.000561 20 O -0.001081 0.005845 -0.000030 0.000197 0.000028 -0.000059 21 C -0.000445 -0.000444 -0.000156 -0.000157 -0.000437 -0.000357 22 H 0.000435 0.000435 -0.000003 -0.000003 -0.000393 -0.000002 23 H 0.001988 0.001990 0.000417 0.000418 0.002879 0.000105 7 8 9 10 11 12 1 C -0.042551 0.005950 -0.031765 -0.004819 0.005329 -0.031476 2 C 0.358573 -0.036209 -0.031505 0.002180 0.000989 -0.031796 3 H 0.005175 -0.000128 0.003130 0.000592 -0.000189 -0.000075 4 H -0.044144 -0.005896 -0.000074 -0.000019 0.000019 0.003127 5 C 0.006083 0.000118 0.324301 -0.025593 -0.035490 -0.043314 6 H 0.000119 0.000002 -0.035486 -0.002456 -0.001900 0.005141 7 C 5.078316 0.369024 -0.043289 0.001595 0.001150 0.324306 8 H 0.369024 0.604998 0.005144 -0.000131 -0.000146 -0.035476 9 C -0.043289 0.005144 5.119630 0.365776 0.360653 0.350663 10 H 0.001595 -0.000131 0.365776 0.590285 -0.037347 -0.031479 11 H 0.001150 -0.000146 0.360653 -0.037347 0.608099 -0.033277 12 C 0.324306 -0.035476 0.350663 -0.031479 -0.033277 5.119534 13 H -0.035435 -0.001919 -0.033261 0.004484 -0.008951 0.360624 14 H -0.025635 -0.002440 -0.031507 -0.010909 0.004496 0.365778 15 C -0.047067 0.005010 -0.036233 0.003853 -0.004660 -0.015248 16 H 0.002812 -0.000145 0.000313 -0.000217 0.005117 0.000282 17 C 0.340597 -0.035655 -0.015272 0.000212 0.001413 -0.036208 18 H -0.057031 -0.003872 0.000281 0.000020 -0.000352 0.000336 19 O 0.000025 -0.000059 0.002983 -0.000063 0.000057 0.000217 20 O -0.050813 0.000564 0.000216 0.000001 0.000001 0.002985 21 C -0.000439 -0.000358 -0.000067 0.000002 -0.000004 -0.000067 22 H -0.000392 -0.000002 0.000013 0.000000 0.000000 0.000013 23 H 0.002877 0.000106 -0.000109 0.000002 -0.000003 -0.000110 13 14 15 16 17 18 1 C 0.000991 0.002189 -0.026565 0.005471 -0.027357 0.000678 2 C 0.005336 -0.004836 -0.027336 0.000678 -0.026543 0.005470 3 H 0.000019 -0.000019 0.002318 -0.000168 0.000099 0.000017 4 H -0.000189 0.000599 0.000099 0.000017 0.002320 -0.000168 5 C 0.001175 0.001574 0.340588 -0.057034 -0.047092 0.002811 6 H -0.000145 -0.000131 -0.035631 -0.003871 0.005010 -0.000145 7 C -0.035435 -0.025635 -0.047067 0.002812 0.340597 -0.057031 8 H -0.001919 -0.002440 0.005010 -0.000145 -0.035655 -0.003872 9 C -0.033261 -0.031507 -0.036233 0.000313 -0.015272 0.000281 10 H 0.004484 -0.010909 0.003853 -0.000217 0.000212 0.000020 11 H -0.008951 0.004496 -0.004660 0.005117 0.001413 -0.000352 12 C 0.360624 0.365778 -0.015248 0.000282 -0.036208 0.000336 13 H 0.608066 -0.037344 0.001402 -0.000349 -0.004642 0.005089 14 H -0.037344 0.590349 0.000212 0.000020 0.003857 -0.000217 15 C 0.001402 0.000212 4.900649 0.365957 0.324435 -0.032256 16 H -0.000349 0.000020 0.365957 0.615763 -0.032258 -0.004909 17 C -0.004642 0.003857 0.324435 -0.032258 4.900749 0.365943 18 H 0.005089 -0.000217 -0.032256 -0.004909 0.365943 0.615780 19 O 0.000001 0.000001 0.239153 -0.042980 -0.036114 0.002222 20 O 0.000057 -0.000063 -0.036115 0.002222 0.239144 -0.042972 21 C -0.000004 0.000002 -0.054752 0.006336 -0.054744 0.006335 22 H 0.000000 0.000000 0.003501 0.000139 0.003501 0.000139 23 H -0.000003 0.000002 0.000771 -0.000474 0.000773 -0.000474 19 20 21 22 23 1 C 0.005844 -0.001081 -0.000445 0.000435 0.001988 2 C -0.001081 0.005845 -0.000444 0.000435 0.001990 3 H 0.000197 -0.000030 -0.000156 -0.000003 0.000417 4 H -0.000030 0.000197 -0.000157 -0.000003 0.000418 5 C -0.050800 0.000028 -0.000437 -0.000393 0.002879 6 H 0.000561 -0.000059 -0.000357 -0.000002 0.000105 7 C 0.000025 -0.050813 -0.000439 -0.000392 0.002877 8 H -0.000059 0.000564 -0.000358 -0.000002 0.000106 9 C 0.002983 0.000216 -0.000067 0.000013 -0.000109 10 H -0.000063 0.000001 0.000002 0.000000 0.000002 11 H 0.000057 0.000001 -0.000004 0.000000 -0.000003 12 C 0.000217 0.002985 -0.000067 0.000013 -0.000110 13 H 0.000001 0.000057 -0.000004 0.000000 -0.000003 14 H 0.000001 -0.000063 0.000002 0.000000 0.000002 15 C 0.239153 -0.036115 -0.054752 0.003501 0.000771 16 H -0.042980 0.002222 0.006336 0.000139 -0.000474 17 C -0.036114 0.239144 -0.054744 0.003501 0.000773 18 H 0.002222 -0.042972 0.006335 0.000139 -0.000474 19 O 8.276344 -0.048560 0.254610 -0.033377 -0.049098 20 O -0.048560 8.276361 0.254586 -0.033371 -0.049105 21 C 0.254610 0.254586 4.664979 0.363688 0.353332 22 H -0.033377 -0.033371 0.363688 0.608191 -0.058037 23 H -0.049098 -0.049105 0.353332 -0.058037 0.656790 Mulliken charges: 1 1 C -0.115203 2 C -0.115235 3 H 0.133432 4 H 0.133438 5 C -0.143898 6 H 0.131505 7 C -0.143856 8 H 0.131520 9 C -0.274535 10 H 0.144030 11 H 0.134995 12 C -0.274480 13 H 0.134999 14 H 0.144022 15 C 0.127914 16 H 0.137281 17 C 0.127831 18 H 0.137277 19 O -0.520051 20 O -0.520035 21 C 0.208560 22 H 0.145526 23 H 0.134961 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.018229 2 C 0.018202 5 C -0.012392 7 C -0.012336 9 C 0.004491 12 C 0.004541 15 C 0.265195 17 C 0.265109 19 O -0.520051 20 O -0.520035 21 C 0.489048 Electronic spatial extent (au): = 1341.5966 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.7073 Y= 0.0000 Z= 0.1977 Tot= 1.7187 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.1514 YY= -66.7136 ZZ= -61.9967 XY= -0.0023 XZ= 2.0723 YZ= -0.0028 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1975 YY= -1.7597 ZZ= 2.9572 XY= -0.0023 XZ= 2.0723 YZ= -0.0028 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 21.7924 YYY= 0.0001 ZZZ= -1.9834 XYY= -6.9887 XXY= -0.0030 XXZ= 3.6047 XZZ= 5.4058 YZZ= -0.0003 YYZ= 1.8687 XYZ= -0.0092 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -888.8089 YYYY= -449.8725 ZZZZ= -349.8866 XXXY= -0.0330 XXXZ= 5.3602 YYYX= -0.0011 YYYZ= 0.0005 ZZZX= -2.1533 ZZZY= 0.0066 XXYY= -251.4211 XXZZ= -221.3395 YYZZ= -127.8405 XXYZ= -0.0038 YYXZ= -1.2586 ZZXY= 0.0093 N-N= 6.733926075872D+02 E-N=-2.512003669949D+03 KE= 4.958018741059D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000455694 0.003017647 0.006764967 2 6 0.000475749 -0.003032929 0.006808315 3 1 0.000521114 0.000150059 -0.007332926 4 1 0.000525408 -0.000139708 -0.007341926 5 6 -0.001152955 -0.001565272 0.004356858 6 1 0.000232031 0.008752234 0.001335165 7 6 -0.001124101 0.001557910 0.004322796 8 1 0.000206181 -0.008759088 0.001297207 9 6 -0.008682709 -0.008364564 0.000731394 10 1 0.005062483 0.001296782 0.003058673 11 1 0.001659654 0.000823454 -0.002929963 12 6 -0.008740473 0.008361053 0.000709261 13 1 0.001664506 -0.000848237 -0.002897631 14 1 0.005091804 -0.001270652 0.003090864 15 6 0.013472122 -0.006276503 -0.003710360 16 1 -0.006654721 0.005519230 -0.005106940 17 6 0.013453459 0.006287943 -0.003699695 18 1 -0.006642324 -0.005506464 -0.005107121 19 8 0.002058999 0.012028469 -0.005416396 20 8 0.002081471 -0.012031070 -0.005413831 21 6 -0.020180054 -0.000001502 0.023188703 22 1 -0.001500355 0.000006247 -0.008211935 23 1 0.007717017 -0.000005040 0.001504520 ------------------------------------------------------------------- Cartesian Forces: Max 0.023188703 RMS 0.006499546 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014017410 RMS 0.002962037 Search for a local minimum. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00364 0.00621 0.01207 0.01319 0.01623 Eigenvalues --- 0.01902 0.01917 0.02697 0.03167 0.03627 Eigenvalues --- 0.03986 0.04480 0.04520 0.04908 0.04913 Eigenvalues --- 0.04916 0.05037 0.05515 0.06869 0.07308 Eigenvalues --- 0.07634 0.07752 0.07844 0.07857 0.08367 Eigenvalues --- 0.08525 0.08781 0.09458 0.10154 0.10226 Eigenvalues --- 0.11379 0.11857 0.12319 0.16000 0.16000 Eigenvalues --- 0.16726 0.18435 0.20526 0.23535 0.24178 Eigenvalues --- 0.25529 0.25751 0.27099 0.27426 0.28074 Eigenvalues --- 0.30086 0.32904 0.32905 0.33018 0.33020 Eigenvalues --- 0.33193 0.33199 0.33377 0.33381 0.33788 Eigenvalues --- 0.33886 0.35836 0.36039 0.36214 0.36216 Eigenvalues --- 0.39001 0.39092 0.50956 RFO step: Lambda=-7.59894065D-03 EMin= 3.63899041D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03180937 RMS(Int)= 0.00079334 Iteration 2 RMS(Cart)= 0.00076282 RMS(Int)= 0.00031413 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00031413 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53483 -0.00475 0.00000 -0.01005 -0.01038 2.52445 R2 2.03748 0.00583 0.00000 0.01578 0.01578 2.05326 R3 2.86171 -0.00007 0.00000 -0.00163 -0.00176 2.85995 R4 2.03745 0.00584 0.00000 0.01580 0.01580 2.05325 R5 2.86176 -0.00009 0.00000 -0.00163 -0.00176 2.85999 R6 2.09219 -0.00880 0.00000 -0.02613 -0.02613 2.06606 R7 2.93767 0.00088 0.00000 0.00457 0.00457 2.94224 R8 2.93517 -0.00284 0.00000 -0.01019 -0.01008 2.92510 R9 2.09220 -0.00880 0.00000 -0.02614 -0.02614 2.06606 R10 2.93748 0.00091 0.00000 0.00467 0.00467 2.94214 R11 2.93526 -0.00283 0.00000 -0.01025 -0.01013 2.92512 R12 2.08704 -0.00599 0.00000 -0.01764 -0.01764 2.06939 R13 2.08395 -0.00319 0.00000 -0.00934 -0.00934 2.07461 R14 2.92252 0.00291 0.00000 0.01423 0.01421 2.93674 R15 2.08388 -0.00317 0.00000 -0.00928 -0.00928 2.07460 R16 2.08714 -0.00602 0.00000 -0.01774 -0.01774 2.06940 R17 2.09019 -0.00679 0.00000 -0.02009 -0.02009 2.07010 R18 2.94567 -0.00411 0.00000 -0.01641 -0.01623 2.92944 R19 2.72890 -0.00609 0.00000 -0.01550 -0.01555 2.71335 R20 2.09016 -0.00678 0.00000 -0.02006 -0.02006 2.07010 R21 2.72889 -0.00609 0.00000 -0.01550 -0.01554 2.71335 R22 2.72108 -0.01401 0.00000 -0.03411 -0.03396 2.68711 R23 2.72117 -0.01402 0.00000 -0.03414 -0.03400 2.68717 R24 2.07523 -0.00352 0.00000 -0.01015 -0.01015 2.06508 R25 2.07690 -0.00301 0.00000 -0.00871 -0.00871 2.06819 A1 2.20497 -0.00451 0.00000 -0.02420 -0.02422 2.18075 A2 2.00118 -0.00010 0.00000 -0.00599 -0.00595 1.99523 A3 2.07704 0.00461 0.00000 0.03019 0.03017 2.10721 A4 2.20506 -0.00451 0.00000 -0.02427 -0.02429 2.18077 A5 2.00098 -0.00009 0.00000 -0.00587 -0.00584 1.99514 A6 2.07714 0.00460 0.00000 0.03014 0.03012 2.10726 A7 1.95844 0.00058 0.00000 0.00298 0.00289 1.96133 A8 1.87258 0.00145 0.00000 0.01373 0.01373 1.88631 A9 1.90141 -0.00120 0.00000 0.00086 0.00092 1.90233 A10 1.94955 -0.00169 0.00000 -0.01078 -0.01075 1.93879 A11 1.92753 -0.00052 0.00000 -0.01265 -0.01273 1.91481 A12 1.85009 0.00146 0.00000 0.00693 0.00682 1.85692 A13 1.95867 0.00058 0.00000 0.00287 0.00277 1.96144 A14 1.87202 0.00145 0.00000 0.01389 0.01389 1.88592 A15 1.90140 -0.00120 0.00000 0.00086 0.00093 1.90233 A16 1.94969 -0.00169 0.00000 -0.01084 -0.01081 1.93888 A17 1.92714 -0.00051 0.00000 -0.01249 -0.01256 1.91459 A18 1.85069 0.00146 0.00000 0.00678 0.00667 1.85735 A19 1.90666 0.00022 0.00000 0.00171 0.00176 1.90842 A20 1.92588 -0.00038 0.00000 -0.01064 -0.01068 1.91520 A21 1.91813 -0.00159 0.00000 -0.01077 -0.01078 1.90735 A22 1.85316 -0.00005 0.00000 0.00521 0.00517 1.85833 A23 1.92484 0.00120 0.00000 0.01287 0.01281 1.93765 A24 1.93414 0.00068 0.00000 0.00228 0.00216 1.93630 A25 1.91809 -0.00161 0.00000 -0.01082 -0.01083 1.90726 A26 1.92610 -0.00036 0.00000 -0.01041 -0.01046 1.91564 A27 1.90652 0.00020 0.00000 0.00150 0.00156 1.90808 A28 1.93440 0.00067 0.00000 0.00213 0.00202 1.93642 A29 1.92453 0.00121 0.00000 0.01304 0.01298 1.93751 A30 1.85316 -0.00005 0.00000 0.00523 0.00519 1.85834 A31 1.95559 -0.00292 0.00000 -0.03972 -0.04116 1.91443 A32 1.91408 0.00013 0.00000 -0.00337 -0.00348 1.91060 A33 1.94937 0.00290 0.00000 0.03646 0.03636 1.98573 A34 1.99409 -0.00024 0.00000 -0.02966 -0.03097 1.96312 A35 1.81333 0.00195 0.00000 0.04143 0.04222 1.85555 A36 1.83182 -0.00145 0.00000 0.00246 0.00221 1.83403 A37 1.91434 0.00013 0.00000 -0.00349 -0.00360 1.91074 A38 1.95558 -0.00292 0.00000 -0.03966 -0.04110 1.91448 A39 1.94904 0.00290 0.00000 0.03655 0.03644 1.98549 A40 1.99402 -0.00024 0.00000 -0.02960 -0.03091 1.96311 A41 1.83181 -0.00145 0.00000 0.00247 0.00223 1.83404 A42 1.81345 0.00194 0.00000 0.04135 0.04213 1.85558 A43 1.90018 -0.00075 0.00000 -0.01072 -0.01049 1.88969 A44 1.90015 -0.00076 0.00000 -0.01074 -0.01051 1.88965 A45 1.85479 0.00460 0.00000 0.02646 0.02613 1.88093 A46 1.87269 0.00102 0.00000 0.01707 0.01640 1.88908 A47 1.91539 0.00086 0.00000 0.00903 0.00875 1.92414 A48 1.87269 0.00102 0.00000 0.01705 0.01638 1.88907 A49 1.91528 0.00087 0.00000 0.00910 0.00882 1.92410 A50 2.02502 -0.00734 0.00000 -0.07055 -0.07053 1.95449 D1 0.00009 0.00000 0.00000 0.00002 0.00001 0.00011 D2 3.14159 0.00007 0.00000 -0.00234 -0.00226 3.13933 D3 3.14152 -0.00007 0.00000 0.00230 0.00222 -3.13945 D4 -0.00018 0.00000 0.00000 -0.00006 -0.00006 -0.00023 D5 -3.12935 0.00029 0.00000 0.00550 0.00557 -3.12377 D6 1.00618 0.00104 0.00000 0.00765 0.00769 1.01387 D7 -0.98937 -0.00082 0.00000 -0.00798 -0.00801 -0.99738 D8 0.01209 0.00023 0.00000 0.00759 0.00766 0.01975 D9 -2.13557 0.00098 0.00000 0.00974 0.00979 -2.12579 D10 2.15206 -0.00089 0.00000 -0.00588 -0.00592 2.14615 D11 3.12902 -0.00028 0.00000 -0.00522 -0.00529 3.12373 D12 -1.00656 -0.00104 0.00000 -0.00741 -0.00746 -1.01401 D13 0.98939 0.00083 0.00000 0.00812 0.00815 0.99755 D14 -0.01266 -0.00022 0.00000 -0.00739 -0.00746 -0.02012 D15 2.13494 -0.00098 0.00000 -0.00958 -0.00962 2.12532 D16 -2.15229 0.00089 0.00000 0.00595 0.00598 -2.14631 D17 1.15967 0.00044 0.00000 0.00483 0.00470 1.16437 D18 -3.09244 0.00029 0.00000 0.00603 0.00586 -3.08658 D19 -0.95435 -0.00018 0.00000 -0.00540 -0.00545 -0.95980 D20 -0.99347 -0.00020 0.00000 -0.00142 -0.00137 -0.99483 D21 1.03760 -0.00036 0.00000 -0.00021 -0.00021 1.03740 D22 -3.10749 -0.00082 0.00000 -0.01164 -0.01151 -3.11900 D23 -3.09381 0.00046 0.00000 0.01570 0.01585 -3.07796 D24 -1.06274 0.00031 0.00000 0.01691 0.01701 -1.04573 D25 1.07535 -0.00015 0.00000 0.00548 0.00570 1.08105 D26 -3.11094 -0.00160 0.00000 -0.06328 -0.06263 3.10961 D27 0.93857 0.00086 0.00000 0.00927 0.00923 0.94780 D28 -1.08461 0.00085 0.00000 -0.01320 -0.01334 -1.09795 D29 -0.95249 -0.00202 0.00000 -0.06732 -0.06674 -1.01923 D30 3.09703 0.00044 0.00000 0.00524 0.00512 3.10215 D31 1.07385 0.00043 0.00000 -0.01724 -0.01745 1.05640 D32 1.16211 -0.00346 0.00000 -0.08318 -0.08264 1.07947 D33 -1.07156 -0.00100 0.00000 -0.01063 -0.01077 -1.08233 D34 -3.09474 -0.00101 0.00000 -0.03310 -0.03334 -3.12808 D35 0.95678 0.00017 0.00000 0.00473 0.00478 0.96156 D36 3.09532 -0.00030 0.00000 -0.00678 -0.00660 3.08872 D37 -1.15675 -0.00045 0.00000 -0.00554 -0.00541 -1.16217 D38 3.10992 0.00081 0.00000 0.01090 0.01077 3.12069 D39 -1.03473 0.00034 0.00000 -0.00061 -0.00061 -1.03534 D40 0.99638 0.00019 0.00000 0.00063 0.00058 0.99696 D41 -1.07294 0.00014 0.00000 -0.00616 -0.00638 -1.07932 D42 1.06560 -0.00033 0.00000 -0.01767 -0.01776 1.04783 D43 3.09671 -0.00048 0.00000 -0.01642 -0.01657 3.08014 D44 -0.93821 -0.00086 0.00000 -0.00925 -0.00920 -0.94742 D45 3.11119 0.00159 0.00000 0.06330 0.06265 -3.10935 D46 1.08493 -0.00085 0.00000 0.01323 0.01337 1.09830 D47 -3.09669 -0.00044 0.00000 -0.00518 -0.00506 -3.10176 D48 0.95271 0.00202 0.00000 0.06736 0.06679 1.01950 D49 -1.07355 -0.00043 0.00000 0.01730 0.01751 -1.05604 D50 1.07158 0.00100 0.00000 0.01077 0.01091 1.08249 D51 -1.16220 0.00346 0.00000 0.08331 0.08277 -1.07944 D52 3.09472 0.00101 0.00000 0.03325 0.03348 3.12821 D53 -0.00159 0.00001 0.00000 0.00042 0.00041 -0.00118 D54 -2.13521 0.00110 0.00000 0.01947 0.01945 -2.11576 D55 2.10109 0.00000 0.00000 0.00365 0.00359 2.10468 D56 -2.10466 0.00000 0.00000 -0.00300 -0.00294 -2.10761 D57 2.04490 0.00109 0.00000 0.01605 0.01610 2.06099 D58 -0.00199 -0.00001 0.00000 0.00024 0.00023 -0.00175 D59 2.13160 -0.00109 0.00000 -0.01877 -0.01876 2.11284 D60 -0.00202 0.00000 0.00000 0.00028 0.00028 -0.00174 D61 -2.04890 -0.00110 0.00000 -0.01554 -0.01559 -2.06449 D62 -0.00028 0.00000 0.00000 -0.00001 -0.00001 -0.00029 D63 2.21198 -0.00401 0.00000 -0.07951 -0.07917 2.13281 D64 -2.09643 -0.00267 0.00000 -0.04277 -0.04264 -2.13907 D65 -2.21240 0.00401 0.00000 0.07951 0.07916 -2.13323 D66 -0.00013 0.00000 0.00000 0.00001 0.00001 -0.00013 D67 1.97465 0.00134 0.00000 0.03675 0.03653 2.01118 D68 2.09611 0.00267 0.00000 0.04270 0.04257 2.13868 D69 -1.97482 -0.00134 0.00000 -0.03681 -0.03659 -2.01140 D70 -0.00003 0.00000 0.00000 -0.00006 -0.00006 -0.00010 D71 1.81307 0.00154 0.00000 0.03115 0.03126 1.84433 D72 -2.35882 0.00077 0.00000 0.02814 0.02890 -2.32992 D73 -0.25972 0.00074 0.00000 0.01464 0.01437 -0.24534 D74 -1.81317 -0.00153 0.00000 -0.03096 -0.03107 -1.84424 D75 0.25976 -0.00073 0.00000 -0.01454 -0.01427 0.24549 D76 2.35884 -0.00076 0.00000 -0.02800 -0.02876 2.33007 D77 0.42640 0.00031 0.00000 -0.01724 -0.01708 0.40932 D78 2.42548 0.00413 0.00000 0.02276 0.02317 2.44864 D79 -1.64339 -0.00379 0.00000 -0.04783 -0.04800 -1.69138 D80 -0.42642 -0.00031 0.00000 0.01721 0.01704 -0.40938 D81 -2.42549 -0.00414 0.00000 -0.02282 -0.02322 -2.44871 D82 1.64344 0.00378 0.00000 0.04775 0.04791 1.69135 Item Value Threshold Converged? Maximum Force 0.014017 0.000450 NO RMS Force 0.002962 0.000300 NO Maximum Displacement 0.176697 0.001800 NO RMS Displacement 0.031851 0.001200 NO Predicted change in Energy=-4.138068D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.114123 1.720910 -0.015565 2 6 0 -0.114008 3.056791 -0.015081 3 1 0 -0.046761 1.098827 -0.903844 4 1 0 -0.046637 3.679528 -0.902898 5 6 0 -0.221361 1.097192 1.359175 6 1 0 -0.200622 0.004665 1.323305 7 6 0 -0.221465 3.679428 1.360160 8 1 0 -0.200502 4.771983 1.325301 9 6 0 -1.533214 1.611050 2.021847 10 1 0 -2.395170 1.217854 1.472650 11 1 0 -1.610262 1.218856 3.044340 12 6 0 -1.533743 3.165104 2.021509 13 1 0 -1.612837 3.557808 3.043644 14 1 0 -2.395053 3.557333 1.470599 15 6 0 0.943373 1.612852 2.238645 16 1 0 0.858079 1.193510 3.247052 17 6 0 0.943126 3.163042 2.239419 18 1 0 0.857570 3.581343 3.248238 19 8 0 2.242863 1.239690 1.755200 20 8 0 2.242540 3.537118 1.756474 21 6 0 2.851254 2.388790 1.179532 22 1 0 3.909282 2.388792 1.452981 23 1 0 2.708536 2.389389 0.094440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335882 0.000000 3 H 1.086537 2.151289 0.000000 4 H 2.151301 1.086535 2.580701 0.000000 5 C 1.513418 2.395858 2.269745 3.437435 0.000000 6 H 2.178429 3.333805 2.486174 4.299338 1.093312 7 C 2.395816 1.513443 3.437403 2.269801 2.582236 8 H 3.333831 2.178528 4.299395 2.486363 3.675007 9 C 2.485344 2.872871 3.321382 3.878484 1.556966 10 H 2.769662 3.286143 3.343190 4.149538 2.180111 11 H 3.442893 3.869992 4.248188 4.907189 2.187151 12 C 2.872402 2.484970 3.877926 3.320884 2.537183 13 H 3.870285 3.442863 4.907326 4.247704 3.290635 14 H 3.283866 2.767843 4.146891 3.341179 3.284760 15 C 2.492276 2.877898 3.334640 3.888516 1.547894 16 H 3.444996 3.880500 4.249428 4.921471 2.176820 17 C 2.877929 2.492306 3.888569 3.334748 2.529545 18 H 3.880440 3.445050 4.921431 4.249607 3.302069 19 O 2.987066 3.462743 3.511800 4.273184 2.499908 20 O 3.463033 2.987045 4.273577 3.511819 3.490257 21 C 3.266157 3.265900 3.795122 3.794771 3.337882 22 H 4.334798 4.334545 4.782145 4.781784 4.328884 23 H 2.902821 2.902443 3.202153 3.201581 3.442909 6 7 8 9 10 6 H 0.000000 7 C 3.675007 0.000000 8 H 4.767319 1.093312 0.000000 9 C 2.200962 2.537065 3.500399 0.000000 10 H 2.512006 3.285878 4.179726 1.095074 0.000000 11 H 2.534424 3.289321 4.191328 1.097836 1.756784 12 C 3.500440 1.556915 2.200977 1.554054 2.198882 13 H 4.192702 2.187425 2.534091 2.200063 2.924970 14 H 4.178358 2.179814 2.512477 2.198786 2.339480 15 C 2.175509 2.529687 3.481775 2.486058 3.447990 16 H 2.496999 3.302357 4.197522 2.719145 3.705769 17 C 3.481777 1.547908 2.175359 2.930576 3.939024 18 H 4.197352 2.176872 2.496963 3.331957 4.395350 19 O 2.771721 3.490170 4.316473 3.803651 4.646683 20 O 4.316816 2.499727 2.771146 4.246937 5.193062 21 C 3.875392 3.337659 3.874799 4.531879 5.383490 22 H 4.753124 4.328674 4.752496 5.527137 6.412300 23 H 3.957299 3.442550 3.956548 4.723679 5.414773 11 12 13 14 15 11 H 0.000000 12 C 2.199981 0.000000 13 H 2.338954 1.097831 0.000000 14 H 2.925924 1.095080 1.756796 0.000000 15 C 2.706553 2.931337 3.311357 3.939034 0.000000 16 H 2.476781 3.333159 3.425888 4.396170 1.095448 17 C 3.308708 2.486436 2.708424 3.448186 1.550191 18 H 3.422443 2.719649 2.478976 3.706768 2.213955 19 O 4.063113 4.247457 4.679763 5.192565 1.435843 20 O 4.677287 3.803807 4.064623 4.646439 2.371313 21 C 4.975075 4.532084 4.976909 5.382745 2.315990 22 H 5.862298 5.527422 5.864350 6.411742 3.164801 23 H 5.359484 4.723585 5.360715 5.413365 2.883821 16 17 18 19 20 16 H 0.000000 17 C 2.213959 0.000000 18 H 2.387834 1.095450 0.000000 19 O 2.036021 2.371301 3.103472 0.000000 20 O 3.103394 1.435843 2.036039 2.297429 0.000000 21 C 3.110640 2.315984 3.110708 1.421957 1.421990 22 H 3.735937 3.164811 3.736051 2.046637 2.046653 23 H 3.846203 2.883773 3.846202 2.072868 2.072871 21 22 23 21 C 0.000000 22 H 1.092793 0.000000 23 H 1.094437 1.813125 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.631351 0.667694 1.479463 2 6 0 -0.631161 -0.668187 1.479232 3 1 0 -0.569157 1.289949 2.367998 4 1 0 -0.568888 -1.290752 2.367542 5 6 0 -0.730678 1.291146 0.104007 6 1 0 -0.710206 2.383681 0.139789 7 6 0 -0.730636 -1.291090 0.103511 8 1 0 -0.709816 -2.383638 0.138699 9 6 0 -2.038652 0.777090 -0.566136 10 1 0 -2.903789 1.170342 -0.022004 11 1 0 -2.109813 1.169085 -1.589131 12 6 0 -2.039099 -0.776965 -0.565506 13 1 0 -2.112265 -1.169867 -1.588007 14 1 0 -2.903557 -1.169137 -0.019508 15 6 0 0.439146 0.775383 -0.768621 16 1 0 0.359657 1.194530 -1.777583 17 6 0 0.438987 -0.774807 -0.769102 18 1 0 0.359284 -1.193304 -1.778319 19 8 0 1.735801 1.148709 -0.277746 20 8 0 1.735609 -1.148720 -0.278586 21 6 0 2.340917 -0.000248 0.301646 22 1 0 3.400507 -0.000244 0.034315 23 1 0 2.191932 -0.000649 1.385895 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0391115 1.1591029 1.0567663 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.1573558500 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.05D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\Yr 3 TS Comp Lab\Exercise 2\Product Endo B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000099 0.003048 -0.000024 Ang= 0.35 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.585294133 A.U. after 11 cycles NFock= 11 Conv=0.38D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000045560 -0.003880844 0.001266247 2 6 0.000041488 0.003879991 0.001285788 3 1 0.000088606 0.001079751 -0.000856204 4 1 0.000091018 -0.001077556 -0.000857364 5 6 -0.000148429 -0.000418978 -0.000883801 6 1 -0.000075570 -0.000378776 0.000036391 7 6 -0.000125339 0.000418782 -0.000889265 8 1 -0.000088138 0.000378801 0.000021105 9 6 -0.000727154 -0.001059253 0.000626716 10 1 0.000691890 0.000219033 -0.000196343 11 1 0.000544913 0.000225341 -0.000036198 12 6 -0.000741218 0.001050736 0.000620656 13 1 0.000565283 -0.000230111 -0.000033160 14 1 0.000687412 -0.000213796 -0.000181196 15 6 0.005350882 -0.002305149 -0.001607433 16 1 -0.001183705 0.000408271 0.000779504 17 6 0.005339848 0.002319359 -0.001603637 18 1 -0.001184518 -0.000408573 0.000777119 19 8 -0.003083078 0.005454109 -0.001071647 20 8 -0.003066806 -0.005468448 -0.001071517 21 6 -0.007241369 0.000005726 0.008429461 22 1 0.002181409 0.000001573 -0.002026025 23 1 0.002037015 0.000000010 -0.002529200 ------------------------------------------------------------------- Cartesian Forces: Max 0.008429461 RMS 0.002240847 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005042434 RMS 0.000914542 Search for a local minimum. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.40D-03 DEPred=-4.14D-03 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 3.12D-01 DXNew= 5.0454D-01 9.3497D-01 Trust test= 1.06D+00 RLast= 3.12D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00366 0.00626 0.01177 0.01314 0.01619 Eigenvalues --- 0.01863 0.01959 0.02899 0.03153 0.03704 Eigenvalues --- 0.04214 0.04485 0.04571 0.04870 0.04893 Eigenvalues --- 0.04934 0.05012 0.05472 0.06583 0.07022 Eigenvalues --- 0.07456 0.07570 0.07730 0.07739 0.08343 Eigenvalues --- 0.08369 0.08824 0.09280 0.09749 0.10087 Eigenvalues --- 0.11664 0.12082 0.12382 0.15459 0.16000 Eigenvalues --- 0.16860 0.18496 0.20632 0.23434 0.24219 Eigenvalues --- 0.25525 0.25744 0.27033 0.27414 0.28051 Eigenvalues --- 0.30103 0.31996 0.32904 0.32978 0.33019 Eigenvalues --- 0.33185 0.33196 0.33357 0.33379 0.33846 Eigenvalues --- 0.34375 0.34769 0.35897 0.36215 0.36248 Eigenvalues --- 0.38953 0.39035 0.51772 RFO step: Lambda=-5.05583232D-04 EMin= 3.65849906D-03 Quartic linear search produced a step of 0.17016. Iteration 1 RMS(Cart)= 0.00718956 RMS(Int)= 0.00008146 Iteration 2 RMS(Cart)= 0.00005016 RMS(Int)= 0.00006294 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006294 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52445 0.00256 -0.00177 0.00621 0.00438 2.52883 R2 2.05326 0.00009 0.00268 -0.00139 0.00130 2.05456 R3 2.85995 -0.00047 -0.00030 -0.00167 -0.00200 2.85795 R4 2.05325 0.00009 0.00269 -0.00138 0.00131 2.05456 R5 2.85999 -0.00048 -0.00030 -0.00168 -0.00200 2.85799 R6 2.06606 0.00038 -0.00445 0.00411 -0.00034 2.06572 R7 2.94224 -0.00008 0.00078 -0.00107 -0.00029 2.94195 R8 2.92510 -0.00013 -0.00171 0.00082 -0.00088 2.92422 R9 2.06606 0.00038 -0.00445 0.00411 -0.00034 2.06572 R10 2.94214 -0.00008 0.00079 -0.00103 -0.00024 2.94191 R11 2.92512 -0.00014 -0.00172 0.00077 -0.00093 2.92419 R12 2.06939 -0.00053 -0.00300 0.00002 -0.00298 2.06641 R13 2.07461 -0.00015 -0.00159 0.00046 -0.00113 2.07348 R14 2.93674 0.00115 0.00242 0.00265 0.00507 2.94181 R15 2.07460 -0.00015 -0.00158 0.00045 -0.00113 2.07347 R16 2.06940 -0.00053 -0.00302 0.00002 -0.00299 2.06641 R17 2.07010 0.00065 -0.00342 0.00444 0.00102 2.07112 R18 2.92944 0.00010 -0.00276 0.00520 0.00244 2.93188 R19 2.71335 -0.00504 -0.00265 -0.01307 -0.01574 2.69761 R20 2.07010 0.00065 -0.00341 0.00443 0.00102 2.07112 R21 2.71335 -0.00504 -0.00264 -0.01306 -0.01572 2.69763 R22 2.68711 -0.00398 -0.00578 -0.00934 -0.01507 2.67204 R23 2.68717 -0.00399 -0.00579 -0.00937 -0.01511 2.67206 R24 2.06508 0.00160 -0.00173 0.00661 0.00488 2.06996 R25 2.06819 0.00224 -0.00148 0.00868 0.00720 2.07539 A1 2.18075 -0.00140 -0.00412 -0.00866 -0.01278 2.16796 A2 1.99523 -0.00003 -0.00101 0.00276 0.00175 1.99697 A3 2.10721 0.00143 0.00513 0.00591 0.01104 2.11825 A4 2.18077 -0.00140 -0.00413 -0.00868 -0.01282 2.16796 A5 1.99514 -0.00002 -0.00099 0.00282 0.00183 1.99697 A6 2.10726 0.00142 0.00513 0.00587 0.01099 2.11825 A7 1.96133 -0.00001 0.00049 0.00277 0.00324 1.96458 A8 1.88631 0.00029 0.00234 0.00005 0.00237 1.88868 A9 1.90233 -0.00003 0.00016 -0.00153 -0.00136 1.90098 A10 1.93879 0.00019 -0.00183 0.00177 -0.00006 1.93874 A11 1.91481 0.00034 -0.00217 0.00400 0.00181 1.91662 A12 1.85692 -0.00084 0.00116 -0.00775 -0.00661 1.85030 A13 1.96144 -0.00001 0.00047 0.00269 0.00314 1.96459 A14 1.88592 0.00029 0.00236 0.00019 0.00254 1.88846 A15 1.90233 -0.00002 0.00016 -0.00148 -0.00131 1.90102 A16 1.93888 0.00019 -0.00184 0.00174 -0.00009 1.93878 A17 1.91459 0.00035 -0.00214 0.00412 0.00196 1.91655 A18 1.85735 -0.00084 0.00113 -0.00796 -0.00685 1.85051 A19 1.90842 -0.00025 0.00030 -0.00373 -0.00342 1.90500 A20 1.91520 -0.00019 -0.00182 -0.00195 -0.00377 1.91143 A21 1.90735 0.00017 -0.00183 0.00311 0.00127 1.90862 A22 1.85833 0.00031 0.00088 0.00499 0.00586 1.86418 A23 1.93765 -0.00001 0.00218 -0.00109 0.00108 1.93873 A24 1.93630 -0.00003 0.00037 -0.00144 -0.00109 1.93521 A25 1.90726 0.00017 -0.00184 0.00316 0.00131 1.90857 A26 1.91564 -0.00020 -0.00178 -0.00214 -0.00392 1.91172 A27 1.90808 -0.00025 0.00027 -0.00360 -0.00333 1.90475 A28 1.93642 -0.00003 0.00034 -0.00150 -0.00117 1.93525 A29 1.93751 -0.00001 0.00221 -0.00104 0.00116 1.93868 A30 1.85834 0.00031 0.00088 0.00501 0.00588 1.86422 A31 1.91443 -0.00037 -0.00700 0.00028 -0.00700 1.90743 A32 1.91060 0.00037 -0.00059 0.00251 0.00191 1.91250 A33 1.98573 0.00005 0.00619 -0.00606 0.00012 1.98585 A34 1.96312 -0.00019 -0.00527 -0.00183 -0.00734 1.95578 A35 1.85555 0.00078 0.00718 0.00754 0.01487 1.87043 A36 1.83403 -0.00065 0.00038 -0.00264 -0.00232 1.83171 A37 1.91074 0.00037 -0.00061 0.00243 0.00180 1.91254 A38 1.91448 -0.00037 -0.00699 0.00024 -0.00703 1.90746 A39 1.98549 0.00006 0.00620 -0.00591 0.00028 1.98577 A40 1.96311 -0.00019 -0.00526 -0.00184 -0.00734 1.95577 A41 1.83404 -0.00065 0.00038 -0.00264 -0.00232 1.83172 A42 1.85558 0.00078 0.00717 0.00753 0.01485 1.87043 A43 1.88969 0.00053 -0.00179 0.00364 0.00191 1.89159 A44 1.88965 0.00053 -0.00179 0.00364 0.00190 1.89155 A45 1.88093 0.00032 0.00445 -0.00021 0.00415 1.88508 A46 1.88908 0.00063 0.00279 0.00626 0.00886 1.89795 A47 1.92414 0.00046 0.00149 0.00391 0.00530 1.92944 A48 1.88907 0.00063 0.00279 0.00626 0.00886 1.89793 A49 1.92410 0.00046 0.00150 0.00393 0.00534 1.92944 A50 1.95449 -0.00240 -0.01200 -0.01940 -0.03138 1.92310 D1 0.00011 0.00000 0.00000 -0.00007 -0.00007 0.00004 D2 3.13933 0.00003 -0.00038 0.00126 0.00089 3.14022 D3 -3.13945 -0.00003 0.00038 -0.00116 -0.00078 -3.14024 D4 -0.00023 0.00000 -0.00001 0.00018 0.00017 -0.00006 D5 -3.12377 0.00003 0.00095 -0.00189 -0.00092 -3.12470 D6 1.01387 -0.00041 0.00131 -0.00598 -0.00467 1.00920 D7 -0.99738 0.00044 -0.00136 0.00394 0.00258 -0.99481 D8 0.01975 0.00001 0.00130 -0.00290 -0.00158 0.01817 D9 -2.12579 -0.00043 0.00167 -0.00700 -0.00533 -2.13112 D10 2.14615 0.00042 -0.00101 0.00292 0.00191 2.14806 D11 3.12373 -0.00003 -0.00090 0.00184 0.00092 3.12465 D12 -1.01401 0.00041 -0.00127 0.00595 0.00467 -1.00934 D13 0.99755 -0.00044 0.00139 -0.00412 -0.00273 0.99481 D14 -0.02012 0.00000 -0.00127 0.00310 0.00182 -0.01831 D15 2.12532 0.00043 -0.00164 0.00720 0.00556 2.13088 D16 -2.14631 -0.00042 0.00102 -0.00287 -0.00184 -2.14815 D17 1.16437 0.00020 0.00080 0.00341 0.00418 1.16856 D18 -3.08658 0.00032 0.00100 0.00617 0.00713 -3.07945 D19 -0.95980 0.00026 -0.00093 0.00514 0.00421 -0.95559 D20 -0.99483 -0.00011 -0.00023 -0.00125 -0.00148 -0.99631 D21 1.03740 0.00000 -0.00004 0.00151 0.00147 1.03887 D22 -3.11900 -0.00005 -0.00196 0.00048 -0.00145 -3.12046 D23 -3.07796 -0.00012 0.00270 -0.00235 0.00037 -3.07759 D24 -1.04573 -0.00001 0.00289 0.00041 0.00332 -1.04241 D25 1.08105 -0.00006 0.00097 -0.00061 0.00040 1.08145 D26 3.10961 -0.00043 -0.01066 -0.00464 -0.01517 3.09443 D27 0.94780 -0.00020 0.00157 -0.00421 -0.00264 0.94516 D28 -1.09795 0.00033 -0.00227 0.00120 -0.00109 -1.09903 D29 -1.01923 -0.00024 -0.01136 0.00040 -0.01085 -1.03008 D30 3.10215 0.00000 0.00087 0.00083 0.00168 3.10383 D31 1.05640 0.00053 -0.00297 0.00624 0.00324 1.05964 D32 1.07947 -0.00031 -0.01406 0.00017 -0.01379 1.06568 D33 -1.08233 -0.00008 -0.00183 0.00061 -0.00126 -1.08359 D34 -3.12808 0.00045 -0.00567 0.00601 0.00030 -3.12778 D35 0.96156 -0.00027 0.00081 -0.00595 -0.00513 0.95643 D36 3.08872 -0.00032 -0.00112 -0.00714 -0.00824 3.08048 D37 -1.16217 -0.00020 -0.00092 -0.00440 -0.00530 -1.16746 D38 3.12069 0.00004 0.00183 -0.00132 0.00049 3.12118 D39 -1.03534 -0.00001 -0.00010 -0.00251 -0.00261 -1.03795 D40 0.99696 0.00010 0.00010 0.00024 0.00033 0.99729 D41 -1.07932 0.00005 -0.00109 -0.00022 -0.00134 -1.08067 D42 1.04783 0.00000 -0.00302 -0.00141 -0.00445 1.04339 D43 3.08014 0.00012 -0.00282 0.00133 -0.00151 3.07863 D44 -0.94742 0.00020 -0.00157 0.00411 0.00255 -0.94487 D45 -3.10935 0.00043 0.01066 0.00463 0.01517 -3.09418 D46 1.09830 -0.00033 0.00227 -0.00127 0.00102 1.09932 D47 -3.10176 0.00000 -0.00086 -0.00094 -0.00178 -3.10354 D48 1.01950 0.00024 0.01136 -0.00042 0.01084 1.03033 D49 -1.05604 -0.00053 0.00298 -0.00632 -0.00331 -1.05935 D50 1.08249 0.00008 0.00186 -0.00063 0.00126 1.08375 D51 -1.07944 0.00031 0.01408 -0.00010 0.01388 -1.06556 D52 3.12821 -0.00046 0.00570 -0.00600 -0.00027 3.12794 D53 -0.00118 0.00000 0.00007 0.00054 0.00061 -0.00057 D54 -2.11576 0.00015 0.00331 0.00208 0.00539 -2.11037 D55 2.10468 -0.00020 0.00061 -0.00254 -0.00194 2.10274 D56 -2.10761 0.00021 -0.00050 0.00384 0.00335 -2.10425 D57 2.06099 0.00036 0.00274 0.00539 0.00814 2.06913 D58 -0.00175 0.00000 0.00004 0.00076 0.00080 -0.00095 D59 2.11284 -0.00015 -0.00319 -0.00076 -0.00395 2.10889 D60 -0.00174 0.00001 0.00005 0.00078 0.00083 -0.00091 D61 -2.06449 -0.00035 -0.00265 -0.00384 -0.00650 -2.07099 D62 -0.00029 0.00000 0.00000 0.00010 0.00010 -0.00019 D63 2.13281 -0.00034 -0.01347 0.00089 -0.01251 2.12030 D64 -2.13907 0.00012 -0.00726 0.00740 0.00016 -2.13891 D65 -2.13323 0.00034 0.01347 -0.00080 0.01260 -2.12063 D66 -0.00013 0.00000 0.00000 -0.00001 -0.00001 -0.00014 D67 2.01118 0.00045 0.00622 0.00650 0.01266 2.02384 D68 2.13868 -0.00012 0.00724 -0.00731 -0.00009 2.13859 D69 -2.01140 -0.00045 -0.00623 -0.00652 -0.01270 -2.02411 D70 -0.00010 0.00000 -0.00001 -0.00002 -0.00003 -0.00013 D71 1.84433 0.00019 0.00532 0.00007 0.00540 1.84973 D72 -2.32992 0.00029 0.00492 0.00194 0.00701 -2.32291 D73 -0.24534 0.00013 0.00245 0.00213 0.00452 -0.24082 D74 -1.84424 -0.00018 -0.00529 -0.00001 -0.00530 -1.84954 D75 0.24549 -0.00013 -0.00243 -0.00210 -0.00447 0.24102 D76 2.33007 -0.00029 -0.00489 -0.00192 -0.00696 2.32311 D77 0.40932 -0.00005 -0.00291 -0.00342 -0.00631 0.40301 D78 2.44864 0.00119 0.00394 0.00712 0.01118 2.45982 D79 -1.69138 -0.00108 -0.00817 -0.01036 -0.01859 -1.70998 D80 -0.40938 0.00005 0.00290 0.00341 0.00629 -0.40309 D81 -2.44871 -0.00119 -0.00395 -0.00713 -0.01120 -2.45991 D82 1.69135 0.00108 0.00815 0.01034 0.01855 1.70990 Item Value Threshold Converged? Maximum Force 0.005042 0.000450 NO RMS Force 0.000915 0.000300 NO Maximum Displacement 0.029380 0.001800 NO RMS Displacement 0.007203 0.001200 NO Predicted change in Energy=-3.559775D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.114062 1.719654 -0.016814 2 6 0 -0.114096 3.057855 -0.016374 3 1 0 -0.045349 1.108601 -0.913447 4 1 0 -0.045449 3.669494 -0.912613 5 6 0 -0.221073 1.094000 1.355898 6 1 0 -0.201294 0.001585 1.321622 7 6 0 -0.221223 3.682611 1.356764 8 1 0 -0.201455 4.775049 1.323221 9 6 0 -1.528715 1.609673 2.025088 10 1 0 -2.390442 1.216206 1.478878 11 1 0 -1.595875 1.218550 3.048047 12 6 0 -1.529036 3.166411 2.025164 13 1 0 -1.597290 3.557439 3.048081 14 1 0 -2.390422 3.559522 1.478163 15 6 0 0.941738 1.612332 2.235527 16 1 0 0.842567 1.200314 3.246268 17 6 0 0.941530 3.163813 2.236167 18 1 0 0.842110 3.574966 3.247237 19 8 0 2.234834 1.244463 1.755550 20 8 0 2.234588 3.532446 1.756655 21 6 0 2.842355 2.388787 1.189169 22 1 0 3.905922 2.388784 1.451225 23 1 0 2.720998 2.389301 0.097648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338201 0.000000 3 H 1.087225 2.146872 0.000000 4 H 2.146867 1.087226 2.560893 0.000000 5 C 1.512360 2.398187 2.276186 3.436591 0.000000 6 H 2.179629 3.337458 2.499067 4.297633 1.093132 7 C 2.398208 1.512383 3.436614 2.276212 2.588610 8 H 3.337480 2.179656 4.297662 2.499109 3.681246 9 C 2.486504 2.875055 3.329631 3.882399 1.556811 10 H 2.769920 3.287734 3.351755 4.151727 2.176286 11 H 3.440966 3.869029 4.255544 4.908948 2.183795 12 C 2.874879 2.486306 3.882183 3.329363 2.540387 13 H 3.869237 3.440978 4.909077 4.255333 3.290286 14 H 3.286622 2.768929 4.150444 3.350642 3.286308 15 C 2.489834 2.876696 3.338282 3.888090 1.547431 16 H 3.439849 3.874338 4.254414 4.917491 2.171665 17 C 2.876768 2.489882 3.888174 3.338362 2.531925 18 H 3.874336 3.439896 4.917502 4.254533 3.295862 19 O 2.980670 3.456237 3.513010 4.266094 2.492757 20 O 3.456526 2.980803 4.266449 3.513168 3.483805 21 C 3.262290 3.262145 3.794563 3.794353 3.329994 22 H 4.331645 4.331518 4.779444 4.779256 4.326388 23 H 2.915321 2.915085 3.211725 3.211347 3.452069 6 7 8 9 10 6 H 0.000000 7 C 3.681247 0.000000 8 H 4.773464 1.093132 0.000000 9 C 2.200650 2.540327 3.503404 0.000000 10 H 2.508466 3.286879 4.181059 1.093496 0.000000 11 H 2.531088 3.289635 4.191434 1.097239 1.758873 12 C 3.503426 1.556790 2.200662 1.556737 2.200851 13 H 4.192083 2.183982 2.531022 2.201138 2.927944 14 H 4.180395 2.176078 2.508603 2.200812 2.343316 15 C 2.176293 2.531947 3.484533 2.479402 3.439892 16 H 2.496169 3.296008 4.191279 2.698487 3.684598 17 C 3.484556 1.547415 2.176227 2.926092 3.933026 18 H 4.191150 2.171670 2.496210 3.313131 4.374955 19 O 2.769071 3.483649 4.311316 3.790822 4.633629 20 O 4.311584 2.492684 2.768796 4.234568 5.180061 21 C 3.870410 3.329802 3.870012 4.517968 5.370385 22 H 4.752340 4.326226 4.751967 5.520110 6.404678 23 H 3.967252 3.451765 3.966680 4.731057 5.423169 11 12 13 14 15 11 H 0.000000 12 C 2.201118 0.000000 13 H 2.338889 1.097233 0.000000 14 H 2.928479 1.093496 1.758893 0.000000 15 C 2.693461 2.926455 3.300053 3.932994 0.000000 16 H 2.446553 3.313779 3.398267 4.375417 1.095989 17 C 3.298730 2.479561 2.694392 3.439921 1.551482 18 H 3.396490 2.698650 2.447579 3.684986 2.210297 19 O 4.042963 4.234771 4.658934 5.179714 1.427516 20 O 4.657710 3.790903 4.043723 4.633467 2.363814 21 C 4.952046 4.518035 4.952953 5.369925 2.304363 22 H 5.847141 5.520224 5.848165 6.404319 3.162972 23 H 5.358255 4.730962 5.358844 5.422347 2.887901 16 17 18 19 20 16 H 0.000000 17 C 2.210301 0.000000 18 H 2.374652 1.095989 0.000000 19 O 2.040245 2.363797 3.097750 0.000000 20 O 3.097663 1.427523 2.040254 2.287984 0.000000 21 C 3.105362 2.304345 3.105421 1.413982 1.413994 22 H 3.744167 3.162977 3.744279 2.048077 2.048074 23 H 3.854349 2.887843 3.854339 2.072595 2.072602 21 22 23 21 C 0.000000 22 H 1.095375 0.000000 23 H 1.098247 1.798949 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.629905 0.669150 1.480686 2 6 0 -0.629800 -0.669051 1.480700 3 1 0 -0.566487 1.280514 2.377498 4 1 0 -0.566323 -1.280379 2.377533 5 6 0 -0.728965 1.294327 0.107160 6 1 0 -0.709497 2.386756 0.141181 7 6 0 -0.728848 -1.294283 0.107173 8 1 0 -0.709165 -2.386708 0.141202 9 6 0 -2.032628 0.778292 -0.569474 10 1 0 -2.897567 1.171855 -0.028437 11 1 0 -2.093855 1.169061 -1.592941 12 6 0 -2.032790 -0.778446 -0.569024 13 1 0 -2.095033 -1.169827 -1.592188 14 1 0 -2.897314 -1.171460 -0.026926 15 6 0 0.439012 0.775817 -0.765491 16 1 0 0.345699 1.187482 -1.776933 17 6 0 0.438965 -0.775664 -0.765605 18 1 0 0.345489 -1.187170 -1.777098 19 8 0 1.729247 1.143983 -0.278100 20 8 0 1.729240 -1.144001 -0.278430 21 6 0 2.333569 -0.000086 0.292205 22 1 0 3.398647 -0.000063 0.036361 23 1 0 2.205843 -0.000243 1.383000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0387998 1.1641789 1.0614329 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 675.1289192930 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.99D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\Yr 3 TS Comp Lab\Exercise 2\Product Endo B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000087 -0.000118 -0.000019 Ang= 0.02 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.585670342 A.U. after 10 cycles NFock= 10 Conv=0.48D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000157944 -0.001024152 0.000225714 2 6 -0.000148992 0.001028647 0.000229645 3 1 0.000025962 0.000409782 0.000179791 4 1 0.000027682 -0.000408615 0.000180490 5 6 -0.000291455 0.000620447 -0.000753251 6 1 0.000011692 -0.000482078 -0.000033451 7 6 -0.000290028 -0.000619586 -0.000761883 8 1 0.000006177 0.000482309 -0.000037008 9 6 0.000026543 0.000305089 0.000032005 10 1 -0.000453191 0.000082909 -0.000179187 11 1 -0.000023310 0.000058766 0.000164710 12 6 0.000020206 -0.000311485 0.000022162 13 1 -0.000010564 -0.000055671 0.000165049 14 1 -0.000461895 -0.000083406 -0.000168526 15 6 0.001296310 -0.001186011 -0.000411951 16 1 0.000099038 -0.000152129 0.000570906 17 6 0.001294457 0.001188687 -0.000411343 18 1 0.000099028 0.000152794 0.000569400 19 8 -0.001062983 0.000979245 0.000140232 20 8 -0.001061464 -0.000990016 0.000143094 21 6 0.000240947 0.000004986 0.000774137 22 1 0.000701955 -0.000000410 0.000118761 23 1 0.000111828 -0.000000103 -0.000759496 ------------------------------------------------------------------- Cartesian Forces: Max 0.001296310 RMS 0.000527230 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000839350 RMS 0.000254223 Search for a local minimum. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.76D-04 DEPred=-3.56D-04 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 8.59D-02 DXNew= 8.4853D-01 2.5770D-01 Trust test= 1.06D+00 RLast= 8.59D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00366 0.00626 0.01163 0.01269 0.01620 Eigenvalues --- 0.01843 0.01963 0.02916 0.03162 0.03711 Eigenvalues --- 0.04252 0.04478 0.04623 0.04843 0.04889 Eigenvalues --- 0.04941 0.05010 0.05487 0.06542 0.06947 Eigenvalues --- 0.07467 0.07569 0.07740 0.07809 0.08303 Eigenvalues --- 0.08388 0.08821 0.09077 0.09864 0.10130 Eigenvalues --- 0.11742 0.12149 0.12375 0.14944 0.16000 Eigenvalues --- 0.16847 0.18518 0.20504 0.23415 0.24227 Eigenvalues --- 0.25536 0.25597 0.27290 0.27647 0.28066 Eigenvalues --- 0.30089 0.32568 0.32904 0.33019 0.33092 Eigenvalues --- 0.33183 0.33196 0.33356 0.33379 0.33846 Eigenvalues --- 0.34073 0.35488 0.35890 0.36215 0.36474 Eigenvalues --- 0.37851 0.39046 0.51519 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.20623869D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.07397 -0.07397 Iteration 1 RMS(Cart)= 0.00576494 RMS(Int)= 0.00002427 Iteration 2 RMS(Cart)= 0.00002875 RMS(Int)= 0.00000544 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000544 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52883 0.00035 0.00032 0.00049 0.00081 2.52965 R2 2.05456 -0.00038 0.00010 -0.00093 -0.00083 2.05372 R3 2.85795 -0.00049 -0.00015 -0.00168 -0.00183 2.85612 R4 2.05456 -0.00038 0.00010 -0.00093 -0.00083 2.05373 R5 2.85799 -0.00050 -0.00015 -0.00170 -0.00185 2.85614 R6 2.06572 0.00048 -0.00003 0.00125 0.00123 2.06695 R7 2.94195 0.00045 -0.00002 0.00163 0.00161 2.94356 R8 2.92422 0.00083 -0.00006 0.00327 0.00321 2.92743 R9 2.06572 0.00048 -0.00003 0.00125 0.00123 2.06695 R10 2.94191 0.00045 -0.00002 0.00167 0.00165 2.94356 R11 2.92419 0.00084 -0.00007 0.00327 0.00320 2.92739 R12 2.06641 0.00042 -0.00022 0.00114 0.00092 2.06733 R13 2.07348 0.00014 -0.00008 0.00033 0.00024 2.07373 R14 2.94181 -0.00027 0.00038 -0.00131 -0.00093 2.94088 R15 2.07347 0.00014 -0.00008 0.00033 0.00025 2.07372 R16 2.06641 0.00042 -0.00022 0.00115 0.00092 2.06733 R17 2.07112 0.00057 0.00008 0.00160 0.00168 2.07280 R18 2.93188 0.00063 0.00018 0.00269 0.00287 2.93475 R19 2.69761 -0.00072 -0.00116 -0.00203 -0.00320 2.69442 R20 2.07112 0.00057 0.00008 0.00160 0.00167 2.07279 R21 2.69763 -0.00073 -0.00116 -0.00204 -0.00320 2.69442 R22 2.67204 -0.00006 -0.00111 -0.00043 -0.00155 2.67049 R23 2.67206 -0.00006 -0.00112 -0.00044 -0.00156 2.67050 R24 2.06996 0.00071 0.00036 0.00206 0.00243 2.07239 R25 2.07539 0.00074 0.00053 0.00218 0.00271 2.07810 A1 2.16796 -0.00028 -0.00095 -0.00191 -0.00285 2.16511 A2 1.99697 0.00007 0.00013 0.00009 0.00022 1.99720 A3 2.11825 0.00021 0.00082 0.00181 0.00263 2.12088 A4 2.16796 -0.00028 -0.00095 -0.00190 -0.00285 2.16511 A5 1.99697 0.00007 0.00014 0.00010 0.00023 1.99721 A6 2.11825 0.00021 0.00081 0.00180 0.00262 2.12087 A7 1.96458 0.00001 0.00024 -0.00035 -0.00011 1.96446 A8 1.88868 -0.00017 0.00018 -0.00063 -0.00045 1.88823 A9 1.90098 0.00010 -0.00010 0.00043 0.00033 1.90130 A10 1.93874 0.00006 0.00000 -0.00019 -0.00019 1.93855 A11 1.91662 -0.00010 0.00013 -0.00037 -0.00023 1.91639 A12 1.85030 0.00011 -0.00049 0.00121 0.00072 1.85102 A13 1.96459 0.00001 0.00023 -0.00037 -0.00014 1.96445 A14 1.88846 -0.00017 0.00019 -0.00051 -0.00032 1.88814 A15 1.90102 0.00010 -0.00010 0.00040 0.00031 1.90133 A16 1.93878 0.00006 -0.00001 -0.00021 -0.00021 1.93857 A17 1.91655 -0.00009 0.00015 -0.00032 -0.00017 1.91638 A18 1.85051 0.00011 -0.00051 0.00110 0.00059 1.85109 A19 1.90500 0.00016 -0.00025 0.00201 0.00176 1.90676 A20 1.91143 0.00001 -0.00028 0.00053 0.00025 1.91168 A21 1.90862 0.00005 0.00009 -0.00005 0.00004 1.90866 A22 1.86418 0.00004 0.00043 0.00050 0.00093 1.86511 A23 1.93873 -0.00022 0.00008 -0.00197 -0.00189 1.93684 A24 1.93521 -0.00003 -0.00008 -0.00093 -0.00101 1.93420 A25 1.90857 0.00005 0.00010 -0.00002 0.00007 1.90864 A26 1.91172 0.00000 -0.00029 0.00037 0.00008 1.91180 A27 1.90475 0.00016 -0.00025 0.00215 0.00191 1.90665 A28 1.93525 -0.00003 -0.00009 -0.00096 -0.00105 1.93420 A29 1.93868 -0.00022 0.00009 -0.00194 -0.00185 1.93682 A30 1.86422 0.00004 0.00043 0.00048 0.00091 1.86513 A31 1.90743 0.00001 -0.00052 0.00031 -0.00022 1.90721 A32 1.91250 -0.00016 0.00014 -0.00095 -0.00081 1.91169 A33 1.98585 0.00043 0.00001 0.00315 0.00316 1.98901 A34 1.95578 0.00007 -0.00054 -0.00083 -0.00137 1.95441 A35 1.87043 -0.00010 0.00110 -0.00093 0.00018 1.87060 A36 1.83171 -0.00025 -0.00017 -0.00078 -0.00096 1.83074 A37 1.91254 -0.00016 0.00013 -0.00097 -0.00084 1.91170 A38 1.90746 0.00001 -0.00052 0.00029 -0.00024 1.90721 A39 1.98577 0.00044 0.00002 0.00322 0.00324 1.98901 A40 1.95577 0.00007 -0.00054 -0.00082 -0.00136 1.95441 A41 1.83172 -0.00026 -0.00017 -0.00079 -0.00098 1.83074 A42 1.87043 -0.00010 0.00110 -0.00094 0.00016 1.87059 A43 1.89159 0.00062 0.00014 0.00438 0.00449 1.89609 A44 1.89155 0.00062 0.00014 0.00440 0.00451 1.89606 A45 1.88508 -0.00062 0.00031 -0.00112 -0.00084 1.88424 A46 1.89795 0.00027 0.00066 0.00132 0.00198 1.89992 A47 1.92944 0.00011 0.00039 0.00008 0.00048 1.92992 A48 1.89793 0.00027 0.00066 0.00133 0.00198 1.89991 A49 1.92944 0.00011 0.00039 0.00009 0.00049 1.92993 A50 1.92310 -0.00013 -0.00232 -0.00164 -0.00396 1.91915 D1 0.00004 0.00000 -0.00001 -0.00002 -0.00002 0.00002 D2 3.14022 -0.00001 0.00007 0.00137 0.00143 -3.14153 D3 -3.14024 0.00001 -0.00006 -0.00139 -0.00144 3.14150 D4 -0.00006 0.00000 0.00001 0.00000 0.00001 -0.00005 D5 -3.12470 -0.00003 -0.00007 -0.00045 -0.00051 -3.12521 D6 1.00920 0.00001 -0.00035 0.00047 0.00012 1.00932 D7 -0.99481 -0.00008 0.00019 -0.00085 -0.00066 -0.99546 D8 0.01817 -0.00002 -0.00012 -0.00177 -0.00189 0.01628 D9 -2.13112 0.00002 -0.00039 -0.00086 -0.00126 -2.13238 D10 2.14806 -0.00007 0.00014 -0.00217 -0.00203 2.14603 D11 3.12465 0.00003 0.00007 0.00053 0.00059 3.12525 D12 -1.00934 -0.00001 0.00035 -0.00034 0.00000 -1.00934 D13 0.99481 0.00008 -0.00020 0.00089 0.00069 0.99550 D14 -0.01831 0.00002 0.00013 0.00187 0.00200 -0.01631 D15 2.13088 -0.00002 0.00041 0.00100 0.00141 2.13229 D16 -2.14815 0.00007 -0.00014 0.00223 0.00209 -2.14606 D17 1.16856 -0.00012 0.00031 -0.00168 -0.00137 1.16718 D18 -3.07945 0.00002 0.00053 0.00036 0.00089 -3.07856 D19 -0.95559 0.00001 0.00031 -0.00049 -0.00018 -0.95577 D20 -0.99631 -0.00006 -0.00011 -0.00069 -0.00080 -0.99711 D21 1.03887 0.00008 0.00011 0.00136 0.00147 1.04034 D22 -3.12046 0.00008 -0.00011 0.00050 0.00040 -3.12006 D23 -3.07759 -0.00004 0.00003 -0.00087 -0.00085 -3.07843 D24 -1.04241 0.00010 0.00025 0.00117 0.00142 -1.04099 D25 1.08145 0.00010 0.00003 0.00032 0.00035 1.08180 D26 3.09443 -0.00007 -0.00112 -0.00126 -0.00238 3.09206 D27 0.94516 -0.00005 -0.00020 0.00019 -0.00001 0.94515 D28 -1.09903 0.00010 -0.00008 -0.00015 -0.00023 -1.09926 D29 -1.03008 -0.00005 -0.00080 -0.00165 -0.00245 -1.03253 D30 3.10383 -0.00004 0.00012 -0.00021 -0.00009 3.10375 D31 1.05964 0.00012 0.00024 -0.00055 -0.00030 1.05934 D32 1.06568 0.00003 -0.00102 -0.00137 -0.00239 1.06330 D33 -1.08359 0.00004 -0.00009 0.00008 -0.00002 -1.08361 D34 -3.12778 0.00019 0.00002 -0.00027 -0.00024 -3.12802 D35 0.95643 -0.00001 -0.00038 0.00007 -0.00031 0.95612 D36 3.08048 -0.00001 -0.00061 -0.00090 -0.00151 3.07897 D37 -1.16746 0.00012 -0.00039 0.00112 0.00073 -1.16673 D38 3.12118 -0.00008 0.00004 -0.00088 -0.00084 3.12034 D39 -1.03795 -0.00008 -0.00019 -0.00185 -0.00204 -1.03999 D40 0.99729 0.00006 0.00002 0.00017 0.00020 0.99748 D41 -1.08067 -0.00010 -0.00010 -0.00071 -0.00081 -1.08148 D42 1.04339 -0.00010 -0.00033 -0.00168 -0.00201 1.04138 D43 3.07863 0.00004 -0.00011 0.00034 0.00023 3.07886 D44 -0.94487 0.00005 0.00019 -0.00031 -0.00012 -0.94498 D45 -3.09418 0.00006 0.00112 0.00116 0.00228 -3.09190 D46 1.09932 -0.00010 0.00008 0.00004 0.00011 1.09943 D47 -3.10354 0.00004 -0.00013 0.00009 -0.00004 -3.10358 D48 1.03033 0.00005 0.00080 0.00156 0.00236 1.03269 D49 -1.05935 -0.00012 -0.00024 0.00044 0.00019 -1.05916 D50 1.08375 -0.00004 0.00009 -0.00013 -0.00003 1.08372 D51 -1.06556 -0.00003 0.00103 0.00134 0.00236 -1.06320 D52 3.12794 -0.00020 -0.00002 0.00022 0.00020 3.12814 D53 -0.00057 0.00000 0.00005 0.00028 0.00032 -0.00025 D54 -2.11037 -0.00002 0.00040 0.00044 0.00084 -2.10953 D55 2.10274 0.00009 -0.00014 0.00171 0.00157 2.10430 D56 -2.10425 -0.00009 0.00025 -0.00095 -0.00070 -2.10495 D57 2.06913 -0.00011 0.00060 -0.00078 -0.00018 2.06895 D58 -0.00095 0.00000 0.00006 0.00049 0.00055 -0.00040 D59 2.10889 0.00002 -0.00029 0.00030 0.00001 2.10890 D60 -0.00091 0.00000 0.00006 0.00047 0.00053 -0.00038 D61 -2.07099 0.00012 -0.00048 0.00174 0.00126 -2.06974 D62 -0.00019 0.00000 0.00001 0.00007 0.00008 -0.00011 D63 2.12030 -0.00005 -0.00093 -0.00078 -0.00171 2.11859 D64 -2.13891 -0.00028 0.00001 -0.00277 -0.00275 -2.14166 D65 -2.12063 0.00005 0.00093 0.00089 0.00182 -2.11881 D66 -0.00014 0.00000 0.00000 0.00003 0.00003 -0.00010 D67 2.02384 -0.00023 0.00094 -0.00195 -0.00101 2.02283 D68 2.13859 0.00028 -0.00001 0.00285 0.00284 2.14143 D69 -2.02411 0.00023 -0.00094 0.00199 0.00105 -2.02305 D70 -0.00013 0.00000 0.00000 0.00001 0.00001 -0.00012 D71 1.84973 -0.00004 0.00040 0.00748 0.00788 1.85761 D72 -2.32291 0.00017 0.00052 0.00918 0.00971 -2.31320 D73 -0.24082 0.00007 0.00033 0.00740 0.00774 -0.23308 D74 -1.84954 0.00005 -0.00039 -0.00749 -0.00789 -1.85743 D75 0.24102 -0.00007 -0.00033 -0.00741 -0.00775 0.23327 D76 2.32311 -0.00017 -0.00051 -0.00921 -0.00973 2.31338 D77 0.40301 -0.00028 -0.00047 -0.01308 -0.01355 0.38946 D78 2.45982 -0.00016 0.00083 -0.01140 -0.01057 2.44925 D79 -1.70998 -0.00009 -0.00138 -0.01253 -0.01390 -1.72388 D80 -0.40309 0.00028 0.00047 0.01309 0.01355 -0.38954 D81 -2.45991 0.00016 -0.00083 0.01141 0.01058 -2.44933 D82 1.70990 0.00009 0.00137 0.01253 0.01390 1.72380 Item Value Threshold Converged? Maximum Force 0.000839 0.000450 NO RMS Force 0.000254 0.000300 YES Maximum Displacement 0.045496 0.001800 NO RMS Displacement 0.005764 0.001200 NO Predicted change in Energy=-3.085911D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.120246 1.719410 -0.018158 2 6 0 -0.120317 3.058041 -0.017750 3 1 0 -0.052522 1.111152 -0.916231 4 1 0 -0.052674 3.666852 -0.915456 5 6 0 -0.223512 1.093880 1.353832 6 1 0 -0.204270 0.000819 1.319099 7 6 0 -0.223719 3.682742 1.354618 8 1 0 -0.204625 4.775825 1.320524 9 6 0 -1.530343 1.609889 2.026326 10 1 0 -2.394861 1.218300 1.482205 11 1 0 -1.594990 1.219629 3.049916 12 6 0 -1.530570 3.166134 2.026608 13 1 0 -1.595722 3.556001 3.050310 14 1 0 -2.394990 3.557653 1.482278 15 6 0 0.943267 1.611645 2.231524 16 1 0 0.844903 1.200747 3.243761 17 6 0 0.943072 3.164646 2.232067 18 1 0 0.844502 3.574810 3.244580 19 8 0 2.235198 1.245496 1.752128 20 8 0 2.234972 3.531453 1.753077 21 6 0 2.850636 2.388765 1.194269 22 1 0 3.912601 2.388763 1.467932 23 1 0 2.745073 2.389204 0.099664 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338631 0.000000 3 H 1.086784 2.145284 0.000000 4 H 2.145284 1.086785 2.555701 0.000000 5 C 1.511392 2.397877 2.276558 3.434973 0.000000 6 H 2.179190 3.337787 2.500513 4.296047 1.093782 7 C 2.397893 1.511403 3.434987 2.276565 2.588861 8 H 3.337793 2.179189 4.296049 2.500503 3.682144 9 C 2.486017 2.874642 3.330365 3.881841 1.557665 10 H 2.770573 3.287563 3.354180 4.150908 2.178697 11 H 3.440599 3.868462 4.256911 4.908342 2.184826 12 C 2.874559 2.485940 3.881736 3.330261 2.540721 13 H 3.868538 3.440607 4.908380 4.256828 3.289839 14 H 3.287081 2.770169 4.150345 3.353729 3.286638 15 C 2.490731 2.877935 3.339229 3.888349 1.549127 16 H 3.441023 3.875390 4.256634 4.917968 2.173652 17 C 2.877997 2.490751 3.888422 3.339255 2.533829 18 H 3.875398 3.441036 4.917989 4.256677 3.297059 19 O 2.984396 3.459225 3.517364 4.267707 2.495371 20 O 3.459454 2.984516 4.267984 3.517489 3.485011 21 C 3.277828 3.277725 3.809834 3.809680 3.339546 22 H 4.349753 4.349668 4.799867 4.799735 4.335570 23 H 2.944921 2.944756 3.239135 3.238864 3.473225 6 7 8 9 10 6 H 0.000000 7 C 3.682145 0.000000 8 H 4.775006 1.093782 0.000000 9 C 2.201759 2.540704 3.504118 0.000000 10 H 2.511484 3.286885 4.180821 1.093984 0.000000 11 H 2.532849 3.289581 4.191712 1.097369 1.759975 12 C 3.504120 1.557663 2.201770 1.556245 2.199416 13 H 4.191962 2.184908 2.532841 2.200039 2.926162 14 H 4.180543 2.178615 2.511535 2.199406 2.339353 15 C 2.178100 2.533823 3.487064 2.482107 3.443733 16 H 2.498983 3.297136 4.193034 2.700248 3.687744 17 C 3.487077 1.549109 2.178077 2.928717 3.936033 18 H 4.192947 2.173638 2.499020 3.314355 4.376366 19 O 2.772677 3.484888 4.313031 3.793055 4.638000 20 O 4.313190 2.495359 2.772580 4.236115 5.182606 21 C 3.879474 3.339423 3.879255 4.526803 5.382206 22 H 4.761623 4.335477 4.761444 5.526671 6.415159 23 H 3.986230 3.473021 3.985872 4.753792 5.449895 11 12 13 14 15 11 H 0.000000 12 C 2.200044 0.000000 13 H 2.336373 1.097364 0.000000 14 H 2.926405 1.093985 1.759988 0.000000 15 C 2.695587 2.928873 3.301120 3.936023 0.000000 16 H 2.447653 3.314676 3.397248 4.376612 1.096876 17 C 3.300565 2.482161 2.695951 3.443733 1.553002 18 H 3.396453 2.700267 2.448017 3.687860 2.211347 19 O 4.044164 4.236177 4.658289 5.182425 1.425823 20 O 4.657782 3.793097 4.044457 4.637949 2.362854 21 C 4.957206 4.526816 4.957563 5.381993 2.306051 22 H 5.848342 5.526712 5.848760 6.415000 3.162900 23 H 5.376619 4.753720 5.376823 5.449508 2.897573 16 17 18 19 20 16 H 0.000000 17 C 2.211348 0.000000 18 H 2.374063 1.096874 0.000000 19 O 2.039582 2.362851 3.096313 0.000000 20 O 3.096227 1.425828 2.039576 2.285956 0.000000 21 C 3.103993 2.306039 3.104039 1.413164 1.413168 22 H 3.738412 3.162910 3.738506 2.049758 2.049753 23 H 3.861143 2.897527 3.861131 2.073325 2.073333 21 22 23 21 C 0.000000 22 H 1.096659 0.000000 23 H 1.099683 1.798688 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.636811 0.669414 1.480427 2 6 0 -0.636721 -0.669218 1.480499 3 1 0 -0.575131 1.278001 2.378713 4 1 0 -0.574977 -1.277700 2.378852 5 6 0 -0.731025 1.294441 0.107558 6 1 0 -0.712144 2.387517 0.142026 7 6 0 -0.730922 -1.294420 0.107696 8 1 0 -0.711927 -2.387489 0.142309 9 6 0 -2.033295 0.778036 -0.573426 10 1 0 -2.901458 1.169716 -0.035205 11 1 0 -2.091181 1.167923 -1.597562 12 6 0 -2.033338 -0.778209 -0.573152 13 1 0 -2.091635 -1.168450 -1.597125 14 1 0 -2.901312 -1.169637 -0.034442 15 6 0 0.441624 0.776503 -0.762172 16 1 0 0.349944 1.187028 -1.775188 17 6 0 0.441616 -0.776498 -0.762160 18 1 0 0.349828 -1.187035 -1.775160 19 8 0 1.730296 1.142978 -0.274327 20 8 0 1.730346 -1.142978 -0.274460 21 6 0 2.342146 -0.000017 0.288021 22 1 0 3.405907 0.000015 0.021425 23 1 0 2.229307 -0.000078 1.381900 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0401048 1.1612090 1.0588912 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.8122767465 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.02D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\Yr 3 TS Comp Lab\Exercise 2\Product Endo B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000017 0.000673 -0.000006 Ang= 0.08 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.585700948 A.U. after 10 cycles NFock= 10 Conv=0.35D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000129952 -0.000140792 0.000073741 2 6 0.000130320 0.000143420 0.000073940 3 1 -0.000002900 0.000024407 0.000076047 4 1 -0.000002699 -0.000024603 0.000076463 5 6 -0.000093071 -0.000002368 -0.000337107 6 1 -0.000003990 -0.000090480 0.000028711 7 6 -0.000095670 0.000003185 -0.000344767 8 1 -0.000005758 0.000090506 0.000029362 9 6 0.000251173 0.000133444 0.000059016 10 1 -0.000017271 -0.000070917 -0.000046538 11 1 -0.000040563 -0.000045077 0.000023906 12 6 0.000250129 -0.000136152 0.000054340 13 1 -0.000035658 0.000048455 0.000024748 14 1 -0.000020196 0.000069997 -0.000041323 15 6 0.000246724 -0.000266178 0.000241607 16 1 0.000014069 -0.000033864 0.000067280 17 6 0.000250491 0.000264664 0.000245076 18 1 0.000014395 0.000034212 0.000067580 19 8 -0.000523592 -0.000195370 -0.000160240 20 8 -0.000524591 0.000191203 -0.000160443 21 6 0.000249401 0.000002436 -0.000263455 22 1 -0.000060055 -0.000000102 0.000269111 23 1 -0.000110639 -0.000000026 -0.000057053 ------------------------------------------------------------------- Cartesian Forces: Max 0.000524591 RMS 0.000163799 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000385186 RMS 0.000087939 Search for a local minimum. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.06D-05 DEPred=-3.09D-05 R= 9.92D-01 TightC=F SS= 1.41D+00 RLast= 4.19D-02 DXNew= 8.4853D-01 1.2572D-01 Trust test= 9.92D-01 RLast= 4.19D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00366 0.00626 0.01046 0.01164 0.01620 Eigenvalues --- 0.01839 0.01966 0.03037 0.03160 0.03711 Eigenvalues --- 0.04257 0.04479 0.04608 0.04834 0.04886 Eigenvalues --- 0.04944 0.05004 0.05547 0.06534 0.06856 Eigenvalues --- 0.07467 0.07565 0.07737 0.07813 0.08225 Eigenvalues --- 0.08376 0.08839 0.09668 0.10131 0.10208 Eigenvalues --- 0.11744 0.12147 0.12399 0.15076 0.16000 Eigenvalues --- 0.16865 0.18519 0.21746 0.23580 0.24235 Eigenvalues --- 0.25352 0.25537 0.27283 0.28068 0.28765 Eigenvalues --- 0.29825 0.32492 0.32904 0.33019 0.33088 Eigenvalues --- 0.33192 0.33198 0.33347 0.33379 0.33761 Eigenvalues --- 0.33931 0.34901 0.35910 0.36215 0.36246 Eigenvalues --- 0.37222 0.39073 0.51352 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-2.98567332D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.98602 0.03344 -0.01945 Iteration 1 RMS(Cart)= 0.00126463 RMS(Int)= 0.00000218 Iteration 2 RMS(Cart)= 0.00000259 RMS(Int)= 0.00000082 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000082 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52965 0.00013 0.00007 0.00019 0.00026 2.52991 R2 2.05372 -0.00008 0.00004 -0.00030 -0.00026 2.05346 R3 2.85612 -0.00012 -0.00001 -0.00063 -0.00064 2.85547 R4 2.05373 -0.00008 0.00004 -0.00030 -0.00026 2.05347 R5 2.85614 -0.00012 -0.00001 -0.00064 -0.00066 2.85548 R6 2.06695 0.00009 -0.00002 0.00035 0.00032 2.06727 R7 2.94356 -0.00012 -0.00003 -0.00026 -0.00029 2.94327 R8 2.92743 -0.00011 -0.00006 0.00025 0.00019 2.92762 R9 2.06695 0.00009 -0.00002 0.00035 0.00032 2.06727 R10 2.94356 -0.00012 -0.00003 -0.00026 -0.00029 2.94327 R11 2.92739 -0.00010 -0.00006 0.00027 0.00021 2.92760 R12 2.06733 0.00006 -0.00007 0.00032 0.00024 2.06757 R13 2.07373 0.00004 -0.00003 0.00014 0.00012 2.07385 R14 2.94088 0.00008 0.00011 -0.00034 -0.00022 2.94065 R15 2.07372 0.00004 -0.00003 0.00015 0.00012 2.07384 R16 2.06733 0.00006 -0.00007 0.00031 0.00024 2.06758 R17 2.07280 0.00007 0.00000 0.00036 0.00036 2.07316 R18 2.93475 0.00025 0.00001 0.00177 0.00177 2.93652 R19 2.69442 -0.00038 -0.00026 -0.00112 -0.00138 2.69304 R20 2.07279 0.00007 0.00000 0.00036 0.00036 2.07315 R21 2.69442 -0.00039 -0.00026 -0.00112 -0.00138 2.69304 R22 2.67049 0.00021 -0.00027 0.00043 0.00015 2.67065 R23 2.67050 0.00021 -0.00027 0.00042 0.00015 2.67065 R24 2.07239 0.00001 0.00006 0.00024 0.00030 2.07269 R25 2.07810 0.00007 0.00010 0.00041 0.00051 2.07861 A1 2.16511 0.00001 -0.00021 -0.00023 -0.00044 2.16467 A2 1.99720 0.00003 0.00003 0.00020 0.00023 1.99742 A3 2.12088 -0.00004 0.00018 0.00003 0.00021 2.12109 A4 2.16511 0.00001 -0.00021 -0.00022 -0.00043 2.16468 A5 1.99721 0.00003 0.00003 0.00019 0.00022 1.99743 A6 2.12087 -0.00004 0.00018 0.00003 0.00021 2.12108 A7 1.96446 0.00001 0.00006 0.00027 0.00033 1.96480 A8 1.88823 0.00005 0.00005 0.00068 0.00073 1.88896 A9 1.90130 -0.00006 -0.00003 -0.00083 -0.00086 1.90045 A10 1.93855 0.00003 0.00000 -0.00001 -0.00001 1.93854 A11 1.91639 0.00001 0.00004 -0.00011 -0.00007 1.91632 A12 1.85102 -0.00005 -0.00014 -0.00003 -0.00017 1.85085 A13 1.96445 0.00001 0.00006 0.00028 0.00034 1.96479 A14 1.88814 0.00005 0.00005 0.00073 0.00079 1.88892 A15 1.90133 -0.00006 -0.00003 -0.00083 -0.00086 1.90047 A16 1.93857 0.00003 0.00000 -0.00002 -0.00002 1.93855 A17 1.91638 0.00002 0.00004 -0.00009 -0.00005 1.91632 A18 1.85109 -0.00005 -0.00014 -0.00009 -0.00023 1.85086 A19 1.90676 -0.00006 -0.00009 -0.00034 -0.00043 1.90634 A20 1.91168 0.00000 -0.00008 0.00027 0.00020 1.91188 A21 1.90866 0.00003 0.00002 0.00021 0.00023 1.90889 A22 1.86511 -0.00001 0.00010 -0.00026 -0.00016 1.86495 A23 1.93684 0.00000 0.00005 -0.00011 -0.00006 1.93678 A24 1.93420 0.00003 -0.00001 0.00021 0.00020 1.93440 A25 1.90864 0.00003 0.00002 0.00022 0.00024 1.90888 A26 1.91180 0.00000 -0.00008 0.00019 0.00011 1.91191 A27 1.90665 -0.00005 -0.00009 -0.00026 -0.00035 1.90630 A28 1.93420 0.00003 -0.00001 0.00021 0.00020 1.93440 A29 1.93682 0.00000 0.00005 -0.00010 -0.00005 1.93677 A30 1.86513 -0.00001 0.00010 -0.00027 -0.00017 1.86497 A31 1.90721 0.00009 -0.00013 0.00093 0.00079 1.90800 A32 1.91169 0.00000 0.00005 -0.00023 -0.00018 1.91152 A33 1.98901 -0.00023 -0.00004 -0.00206 -0.00210 1.98692 A34 1.95441 -0.00002 -0.00012 0.00061 0.00049 1.95490 A35 1.87060 0.00008 0.00029 0.00065 0.00094 1.87155 A36 1.83074 0.00008 -0.00003 0.00006 0.00003 1.83077 A37 1.91170 0.00000 0.00005 -0.00023 -0.00019 1.91152 A38 1.90721 0.00010 -0.00013 0.00092 0.00078 1.90800 A39 1.98901 -0.00024 -0.00004 -0.00203 -0.00207 1.98694 A40 1.95441 -0.00002 -0.00012 0.00062 0.00049 1.95490 A41 1.83074 0.00008 -0.00003 0.00006 0.00003 1.83077 A42 1.87059 0.00008 0.00029 0.00065 0.00094 1.87153 A43 1.89609 -0.00012 -0.00003 0.00093 0.00090 1.89698 A44 1.89606 -0.00012 -0.00003 0.00094 0.00091 1.89697 A45 1.88424 0.00009 0.00009 0.00053 0.00062 1.88486 A46 1.89992 -0.00009 0.00014 -0.00086 -0.00072 1.89920 A47 1.92992 -0.00005 0.00010 -0.00014 -0.00004 1.92988 A48 1.89991 -0.00009 0.00014 -0.00086 -0.00072 1.89919 A49 1.92993 -0.00005 0.00010 -0.00013 -0.00004 1.92989 A50 1.91915 0.00019 -0.00056 0.00142 0.00086 1.92001 D1 0.00002 0.00000 0.00000 -0.00001 -0.00002 0.00000 D2 -3.14153 -0.00004 0.00000 -0.00001 -0.00001 -3.14155 D3 3.14150 0.00004 0.00000 0.00003 0.00003 3.14153 D4 -0.00005 0.00000 0.00000 0.00003 0.00004 -0.00001 D5 -3.12521 -0.00001 -0.00001 -0.00027 -0.00028 -3.12549 D6 1.00932 -0.00010 -0.00009 -0.00092 -0.00102 1.00831 D7 -0.99546 -0.00003 0.00006 -0.00081 -0.00075 -0.99622 D8 0.01628 0.00002 0.00000 -0.00023 -0.00024 0.01604 D9 -2.13238 -0.00006 -0.00009 -0.00088 -0.00097 -2.13335 D10 2.14603 0.00000 0.00007 -0.00077 -0.00071 2.14532 D11 3.12525 0.00002 0.00001 0.00026 0.00027 3.12551 D12 -1.00934 0.00010 0.00009 0.00093 0.00102 -1.00832 D13 0.99550 0.00003 -0.00006 0.00078 0.00072 0.99622 D14 -0.01631 -0.00002 0.00001 0.00027 0.00027 -0.01603 D15 2.13229 0.00006 0.00009 0.00094 0.00103 2.13332 D16 -2.14606 0.00000 -0.00007 0.00079 0.00072 -2.14533 D17 1.16718 0.00008 0.00010 0.00052 0.00062 1.16780 D18 -3.07856 0.00004 0.00013 0.00018 0.00030 -3.07826 D19 -0.95577 0.00009 0.00008 0.00074 0.00082 -0.95495 D20 -0.99711 0.00000 -0.00002 -0.00027 -0.00029 -0.99740 D21 1.04034 -0.00004 0.00001 -0.00062 -0.00061 1.03972 D22 -3.12006 0.00002 -0.00003 -0.00006 -0.00009 -3.12015 D23 -3.07843 0.00000 0.00002 -0.00012 -0.00010 -3.07854 D24 -1.04099 -0.00004 0.00004 -0.00047 -0.00042 -1.04141 D25 1.08180 0.00002 0.00000 0.00009 0.00010 1.08190 D26 3.09206 0.00004 -0.00026 0.00166 0.00140 3.09346 D27 0.94515 0.00001 -0.00005 0.00045 0.00039 0.94554 D28 -1.09926 0.00005 -0.00002 0.00181 0.00179 -1.09747 D29 -1.03253 0.00003 -0.00018 0.00138 0.00121 -1.03132 D30 3.10375 0.00000 0.00003 0.00016 0.00020 3.10395 D31 1.05934 0.00004 0.00007 0.00153 0.00159 1.06093 D32 1.06330 0.00004 -0.00023 0.00130 0.00106 1.06436 D33 -1.08361 0.00001 -0.00002 0.00008 0.00005 -1.08356 D34 -3.12802 0.00005 0.00001 0.00144 0.00145 -3.12657 D35 0.95612 -0.00009 -0.00010 -0.00095 -0.00105 0.95507 D36 3.07897 -0.00003 -0.00014 -0.00044 -0.00057 3.07840 D37 -1.16673 -0.00008 -0.00011 -0.00080 -0.00092 -1.16765 D38 3.12034 -0.00002 0.00002 -0.00012 -0.00010 3.12024 D39 -1.03999 0.00004 -0.00002 0.00040 0.00038 -1.03962 D40 0.99748 0.00000 0.00000 0.00003 0.00003 0.99752 D41 -1.08148 -0.00002 -0.00001 -0.00030 -0.00031 -1.08179 D42 1.04138 0.00004 -0.00006 0.00022 0.00016 1.04154 D43 3.07886 0.00000 -0.00003 -0.00015 -0.00018 3.07867 D44 -0.94498 -0.00001 0.00005 -0.00052 -0.00047 -0.94545 D45 -3.09190 -0.00004 0.00026 -0.00173 -0.00147 -3.09337 D46 1.09943 -0.00005 0.00002 -0.00187 -0.00186 1.09758 D47 -3.10358 0.00000 -0.00003 -0.00025 -0.00028 -3.10386 D48 1.03269 -0.00003 0.00018 -0.00146 -0.00128 1.03141 D49 -1.05916 -0.00004 -0.00007 -0.00161 -0.00167 -1.06083 D50 1.08372 -0.00001 0.00003 -0.00012 -0.00009 1.08363 D51 -1.06320 -0.00004 0.00024 -0.00133 -0.00109 -1.06429 D52 3.12814 -0.00005 -0.00001 -0.00147 -0.00148 3.12666 D53 -0.00025 0.00000 0.00001 0.00015 0.00016 -0.00009 D54 -2.10953 -0.00004 0.00009 -0.00036 -0.00027 -2.10980 D55 2.10430 -0.00005 -0.00006 -0.00010 -0.00016 2.10415 D56 -2.10495 0.00005 0.00007 0.00050 0.00058 -2.10437 D57 2.06895 0.00001 0.00016 -0.00001 0.00015 2.06910 D58 -0.00040 0.00000 0.00001 0.00025 0.00026 -0.00014 D59 2.10890 0.00004 -0.00008 0.00076 0.00068 2.10958 D60 -0.00038 0.00000 0.00001 0.00024 0.00025 -0.00013 D61 -2.06974 0.00000 -0.00014 0.00051 0.00037 -2.06937 D62 -0.00011 0.00000 0.00000 0.00005 0.00005 -0.00006 D63 2.11859 0.00010 -0.00022 0.00146 0.00124 2.11983 D64 -2.14166 0.00023 0.00004 0.00257 0.00261 -2.13905 D65 -2.11881 -0.00010 0.00022 -0.00137 -0.00115 -2.11996 D66 -0.00010 0.00000 0.00000 0.00004 0.00004 -0.00007 D67 2.02283 0.00013 0.00026 0.00114 0.00140 2.02424 D68 2.14143 -0.00023 -0.00004 -0.00249 -0.00253 2.13890 D69 -2.02305 -0.00013 -0.00026 -0.00108 -0.00134 -2.02439 D70 -0.00012 0.00000 0.00000 0.00003 0.00003 -0.00009 D71 1.85761 -0.00004 -0.00001 0.00188 0.00188 1.85949 D72 -2.31320 -0.00001 0.00000 0.00222 0.00222 -2.31097 D73 -0.23308 0.00004 -0.00002 0.00327 0.00325 -0.22983 D74 -1.85743 0.00004 0.00001 -0.00193 -0.00192 -1.85936 D75 0.23327 -0.00004 0.00002 -0.00332 -0.00330 0.22997 D76 2.31338 0.00001 0.00000 -0.00227 -0.00227 2.31111 D77 0.38946 -0.00005 0.00007 -0.00554 -0.00548 0.38398 D78 2.44925 -0.00016 0.00037 -0.00675 -0.00638 2.44287 D79 -1.72388 -0.00001 -0.00017 -0.00563 -0.00580 -1.72968 D80 -0.38954 0.00005 -0.00007 0.00556 0.00550 -0.38404 D81 -2.44933 0.00016 -0.00037 0.00676 0.00640 -2.44293 D82 1.72380 0.00001 0.00017 0.00565 0.00582 1.72961 Item Value Threshold Converged? Maximum Force 0.000385 0.000450 YES RMS Force 0.000088 0.000300 YES Maximum Displacement 0.005883 0.001800 NO RMS Displacement 0.001265 0.001200 NO Predicted change in Energy=-5.031817D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.119308 1.719333 -0.017479 2 6 0 -0.119425 3.058104 -0.017091 3 1 0 -0.050664 1.111536 -0.915629 4 1 0 -0.050890 3.666437 -0.914886 5 6 0 -0.223937 1.093648 1.353960 6 1 0 -0.204917 0.000407 1.319350 7 6 0 -0.224184 3.682983 1.354711 8 1 0 -0.205373 4.776247 1.320718 9 6 0 -1.530371 1.609934 2.026656 10 1 0 -2.394914 1.218421 1.482260 11 1 0 -1.595338 1.219380 3.050181 12 6 0 -1.530557 3.166061 2.027039 13 1 0 -1.595748 3.556093 3.050747 14 1 0 -2.395119 3.557632 1.482716 15 6 0 0.943049 1.611208 2.231674 16 1 0 0.845966 1.199776 3.244024 17 6 0 0.942864 3.165147 2.232165 18 1 0 0.845617 3.575917 3.244767 19 8 0 2.233037 1.245182 1.749128 20 8 0 2.232810 3.531780 1.749964 21 6 0 2.849821 2.388745 1.193158 22 1 0 3.910859 2.388756 1.471028 23 1 0 2.747585 2.389129 0.097964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338771 0.000000 3 H 1.086647 2.145046 0.000000 4 H 2.145048 1.086647 2.554900 0.000000 5 C 1.511051 2.397872 2.276264 3.434654 0.000000 6 H 2.179254 3.338097 2.500706 4.295964 1.093954 7 C 2.397879 1.511056 3.434660 2.276264 2.589335 8 H 3.338098 2.179251 4.295961 2.500694 3.682795 9 C 2.486274 2.874868 3.330911 3.882104 1.557511 10 H 2.771014 3.287908 3.355116 4.151330 2.178341 11 H 3.440808 3.868770 4.257381 4.908682 2.184883 12 C 2.874839 2.486245 3.882067 3.330873 2.540705 13 H 3.868795 3.440807 4.908694 4.257348 3.290074 14 H 3.287742 2.770872 4.151134 3.354958 3.286613 15 C 2.489776 2.877377 3.338061 3.887508 1.549228 16 H 3.440799 3.875595 4.256107 4.917856 2.174466 17 C 2.877409 2.489792 3.887546 3.338079 2.534517 18 H 3.875595 3.440807 4.917864 4.256129 3.298599 19 O 2.979806 3.455473 3.511991 4.263305 2.493159 20 O 3.455615 2.979909 4.263474 3.512100 3.483807 21 C 3.275588 3.275540 3.806712 3.806635 3.339330 22 H 4.348106 4.348070 4.798029 4.797970 4.334461 23 H 2.946358 2.946271 3.238798 3.238649 3.476455 6 7 8 9 10 6 H 0.000000 7 C 3.682796 0.000000 8 H 4.775839 1.093954 0.000000 9 C 2.201746 2.540702 3.504212 0.000000 10 H 2.511212 3.286701 4.180707 1.094113 0.000000 11 H 2.532773 3.289987 4.192176 1.097432 1.760028 12 C 3.504213 1.557512 2.201749 1.556126 2.199364 13 H 4.192260 2.184909 2.532769 2.200130 2.926350 14 H 4.180613 2.178316 2.511225 2.199361 2.339212 15 C 2.178265 2.534511 3.488005 2.481902 3.443530 16 H 2.499442 3.298642 4.194707 2.701332 3.688830 17 C 3.488009 1.549218 2.178261 2.928790 3.936097 18 H 4.194654 2.174453 2.499466 3.315751 4.377815 19 O 2.770882 3.483729 4.312516 3.791214 4.635716 20 O 4.312602 2.493172 2.770864 4.234570 5.180649 21 C 3.879627 3.339259 3.879516 4.526295 5.381495 22 H 4.760969 4.334413 4.760890 5.524697 6.413469 23 H 3.989366 3.476331 3.989163 4.756879 5.452718 11 12 13 14 15 11 H 0.000000 12 C 2.200132 0.000000 13 H 2.336713 1.097430 0.000000 14 H 2.926435 1.094114 1.760033 0.000000 15 C 2.695717 2.928851 3.301356 3.936099 0.000000 16 H 2.449067 3.315900 3.398758 4.377937 1.097067 17 C 3.301156 2.481912 2.695824 3.443523 1.553940 18 H 3.398440 2.701304 2.449143 3.688839 2.212676 19 O 4.043495 4.234577 4.657694 5.180563 1.425094 20 O 4.657518 3.791233 4.043574 4.635711 2.363076 21 C 4.957356 4.526288 4.957461 5.381406 2.306265 22 H 5.846313 5.524704 5.846445 6.413406 3.160864 23 H 5.380044 4.756832 5.380081 5.452554 2.900729 16 17 18 19 20 16 H 0.000000 17 C 2.212676 0.000000 18 H 2.376142 1.097065 0.000000 19 O 2.039789 2.363078 3.097450 0.000000 20 O 3.097385 1.425096 2.039777 2.286599 0.000000 21 C 3.104051 2.306257 3.104079 1.413246 1.413246 22 H 3.735072 3.160872 3.735132 2.049437 2.049429 23 H 3.863730 2.900695 3.863718 2.073576 2.073583 21 22 23 21 C 0.000000 22 H 1.096820 0.000000 23 H 1.099955 1.799586 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.633740 0.669475 1.480078 2 6 0 -0.633697 -0.669296 1.480152 3 1 0 -0.570087 1.277590 2.378379 4 1 0 -0.570007 -1.277310 2.378520 5 6 0 -0.730933 1.294674 0.107869 6 1 0 -0.712232 2.387928 0.142205 7 6 0 -0.730869 -1.294661 0.108013 8 1 0 -0.712115 -2.387911 0.142487 9 6 0 -2.033603 0.777998 -0.571791 10 1 0 -2.901160 1.169596 -0.032273 11 1 0 -2.093011 1.168190 -1.595791 12 6 0 -2.033602 -0.778129 -0.571637 13 1 0 -2.093141 -1.168522 -1.595551 14 1 0 -2.901086 -1.169616 -0.031920 15 6 0 0.440903 0.776951 -0.763262 16 1 0 0.349316 1.188022 -1.776272 17 6 0 0.440904 -0.776989 -0.763216 18 1 0 0.349252 -1.188120 -1.776194 19 8 0 1.728186 1.143299 -0.273788 20 8 0 1.728234 -1.143299 -0.273833 21 6 0 2.342052 0.000002 0.285948 22 1 0 3.404596 0.000022 0.013892 23 1 0 2.233821 -0.000016 1.380565 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0400933 1.1622047 1.0594419 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.9024752713 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.00D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\Yr 3 TS Comp Lab\Exercise 2\Product Endo B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 -0.000434 0.000001 Ang= -0.05 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.585707250 A.U. after 7 cycles NFock= 7 Conv=0.89D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000023111 0.000097274 -0.000005009 2 6 0.000024806 -0.000095875 -0.000004500 3 1 0.000011940 -0.000045036 0.000011806 4 1 0.000011908 0.000044589 0.000011888 5 6 -0.000075523 -0.000026119 0.000003540 6 1 0.000004500 0.000022620 0.000016598 7 6 -0.000078843 0.000026640 -0.000000882 8 1 0.000004503 -0.000022680 0.000017494 9 6 0.000059343 0.000033192 -0.000039892 10 1 0.000007166 -0.000023300 0.000015684 11 1 -0.000010784 -0.000024957 -0.000014303 12 6 0.000059746 -0.000033924 -0.000041533 13 1 -0.000009580 0.000026166 -0.000013815 14 1 0.000006233 0.000022965 0.000017463 15 6 -0.000026591 0.000052581 0.000166577 16 1 0.000002332 0.000042817 -0.000022332 17 6 -0.000023130 -0.000053806 0.000169451 18 1 0.000002063 -0.000042840 -0.000022005 19 8 -0.000126556 -0.000132483 -0.000146223 20 8 -0.000128184 0.000131476 -0.000147933 21 6 0.000417759 0.000000894 -0.000186431 22 1 -0.000082288 -0.000000255 0.000078693 23 1 -0.000073932 0.000000062 0.000135663 ------------------------------------------------------------------- Cartesian Forces: Max 0.000417759 RMS 0.000083438 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000134336 RMS 0.000032666 Search for a local minimum. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -6.30D-06 DEPred=-5.03D-06 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 1.83D-02 DXNew= 8.4853D-01 5.4973D-02 Trust test= 1.25D+00 RLast= 1.83D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00365 0.00626 0.00723 0.01164 0.01621 Eigenvalues --- 0.01839 0.01963 0.02959 0.03160 0.03710 Eigenvalues --- 0.04255 0.04476 0.04616 0.04853 0.04891 Eigenvalues --- 0.04943 0.05016 0.05472 0.06535 0.06676 Eigenvalues --- 0.07455 0.07566 0.07740 0.07889 0.08383 Eigenvalues --- 0.08480 0.08780 0.09215 0.10140 0.10354 Eigenvalues --- 0.11746 0.12151 0.12553 0.15302 0.16000 Eigenvalues --- 0.16852 0.18523 0.21832 0.23895 0.24233 Eigenvalues --- 0.25537 0.25941 0.27242 0.28069 0.28841 Eigenvalues --- 0.29998 0.32698 0.32904 0.33019 0.33084 Eigenvalues --- 0.33195 0.33202 0.33361 0.33379 0.33874 Eigenvalues --- 0.34490 0.35559 0.35922 0.36215 0.37135 Eigenvalues --- 0.39085 0.39447 0.52168 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-5.41746714D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.39655 -0.35641 -0.06364 0.02350 Iteration 1 RMS(Cart)= 0.00121921 RMS(Int)= 0.00000257 Iteration 2 RMS(Cart)= 0.00000264 RMS(Int)= 0.00000166 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000166 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52991 -0.00004 0.00003 0.00002 0.00005 2.52996 R2 2.05346 0.00002 -0.00017 0.00012 -0.00005 2.05342 R3 2.85547 0.00000 -0.00028 0.00009 -0.00019 2.85528 R4 2.05347 0.00002 -0.00017 0.00012 -0.00005 2.05342 R5 2.85548 0.00000 -0.00029 0.00009 -0.00020 2.85528 R6 2.06727 -0.00002 0.00019 -0.00012 0.00006 2.06733 R7 2.94327 -0.00007 -0.00004 -0.00032 -0.00036 2.94291 R8 2.92762 -0.00001 0.00022 -0.00004 0.00019 2.92780 R9 2.06727 -0.00002 0.00019 -0.00013 0.00006 2.06733 R10 2.94327 -0.00007 -0.00004 -0.00032 -0.00036 2.94291 R11 2.92760 -0.00001 0.00023 -0.00003 0.00020 2.92780 R12 2.06757 -0.00001 0.00020 -0.00012 0.00008 2.06765 R13 2.07385 0.00000 0.00008 -0.00005 0.00003 2.07388 R14 2.94065 0.00001 -0.00025 0.00005 -0.00019 2.94046 R15 2.07384 0.00000 0.00009 -0.00005 0.00003 2.07388 R16 2.06758 -0.00001 0.00020 -0.00013 0.00008 2.06765 R17 2.07316 -0.00004 0.00019 -0.00016 0.00003 2.07318 R18 2.93652 -0.00006 0.00076 -0.00057 0.00020 2.93672 R19 2.69304 0.00006 -0.00030 0.00004 -0.00027 2.69277 R20 2.07315 -0.00004 0.00019 -0.00016 0.00003 2.07318 R21 2.69304 0.00006 -0.00031 0.00003 -0.00027 2.69277 R22 2.67065 0.00013 0.00035 0.00009 0.00044 2.67108 R23 2.67065 0.00013 0.00035 0.00008 0.00043 2.67108 R24 2.07269 -0.00006 0.00010 -0.00013 -0.00003 2.07266 R25 2.07861 -0.00013 0.00014 -0.00039 -0.00024 2.07837 A1 2.16467 0.00005 0.00001 0.00015 0.00017 2.16484 A2 1.99742 0.00000 0.00006 -0.00005 0.00001 1.99743 A3 2.12109 -0.00004 -0.00007 -0.00010 -0.00017 2.12092 A4 2.16468 0.00004 0.00001 0.00015 0.00017 2.16484 A5 1.99743 0.00000 0.00005 -0.00005 0.00000 1.99743 A6 2.12108 -0.00004 -0.00007 -0.00010 -0.00017 2.12091 A7 1.96480 0.00001 0.00005 0.00014 0.00019 1.96498 A8 1.88896 0.00001 0.00022 0.00014 0.00036 1.88932 A9 1.90045 -0.00003 -0.00029 -0.00031 -0.00061 1.89984 A10 1.93854 0.00000 -0.00001 -0.00002 -0.00003 1.93851 A11 1.91632 0.00000 -0.00008 -0.00012 -0.00020 1.91612 A12 1.85085 0.00002 0.00012 0.00017 0.00029 1.85114 A13 1.96479 0.00001 0.00005 0.00014 0.00020 1.96498 A14 1.88892 0.00001 0.00024 0.00016 0.00040 1.88932 A15 1.90047 -0.00003 -0.00030 -0.00032 -0.00062 1.89985 A16 1.93855 0.00000 -0.00002 -0.00002 -0.00004 1.93851 A17 1.91632 0.00000 -0.00007 -0.00012 -0.00020 1.91612 A18 1.85086 0.00002 0.00009 0.00016 0.00026 1.85112 A19 1.90634 -0.00001 -0.00002 -0.00009 -0.00011 1.90623 A20 1.91188 -0.00001 0.00018 -0.00025 -0.00007 1.91180 A21 1.90889 0.00000 0.00006 -0.00001 0.00006 1.90895 A22 1.86495 -0.00001 -0.00016 -0.00011 -0.00028 1.86468 A23 1.93678 0.00002 -0.00013 0.00028 0.00015 1.93693 A24 1.93440 0.00001 0.00006 0.00017 0.00023 1.93463 A25 1.90888 0.00000 0.00007 0.00000 0.00006 1.90895 A26 1.91191 -0.00001 0.00014 -0.00026 -0.00012 1.91179 A27 1.90630 -0.00001 0.00001 -0.00008 -0.00006 1.90624 A28 1.93440 0.00001 0.00007 0.00017 0.00023 1.93463 A29 1.93677 0.00002 -0.00012 0.00028 0.00016 1.93693 A30 1.86497 -0.00001 -0.00017 -0.00012 -0.00029 1.86468 A31 1.90800 0.00003 0.00047 0.00003 0.00050 1.90850 A32 1.91152 0.00000 -0.00015 0.00008 -0.00007 1.91144 A33 1.98692 -0.00007 -0.00071 -0.00047 -0.00117 1.98574 A34 1.95490 -0.00002 0.00031 -0.00039 -0.00008 1.95482 A35 1.87155 0.00002 0.00003 0.00058 0.00061 1.87216 A36 1.83077 0.00003 0.00003 0.00016 0.00019 1.83096 A37 1.91152 0.00000 -0.00015 0.00007 -0.00008 1.91144 A38 1.90800 0.00003 0.00047 0.00003 0.00050 1.90849 A39 1.98694 -0.00007 -0.00070 -0.00047 -0.00117 1.98577 A40 1.95490 -0.00002 0.00031 -0.00039 -0.00007 1.95483 A41 1.83077 0.00003 0.00003 0.00016 0.00019 1.83096 A42 1.87153 0.00003 0.00003 0.00059 0.00062 1.87215 A43 1.89698 0.00001 0.00049 0.00059 0.00107 1.89805 A44 1.89697 0.00001 0.00050 0.00059 0.00108 1.89805 A45 1.88486 -0.00005 0.00011 0.00010 0.00020 1.88506 A46 1.89920 0.00002 -0.00041 0.00048 0.00007 1.89928 A47 1.92988 -0.00004 -0.00012 -0.00061 -0.00072 1.92916 A48 1.89919 0.00002 -0.00041 0.00048 0.00007 1.89927 A49 1.92989 -0.00004 -0.00012 -0.00061 -0.00072 1.92916 A50 1.92001 0.00009 0.00092 0.00018 0.00110 1.92111 D1 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 D2 -3.14155 0.00000 0.00003 0.00058 0.00061 -3.14093 D3 3.14153 0.00000 -0.00003 -0.00058 -0.00060 3.14093 D4 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 D5 -3.12549 0.00000 -0.00011 0.00010 -0.00001 -3.12551 D6 1.00831 -0.00001 -0.00029 -0.00006 -0.00035 1.00795 D7 -0.99622 -0.00002 -0.00039 -0.00018 -0.00057 -0.99678 D8 0.01604 0.00000 -0.00013 -0.00046 -0.00060 0.01544 D9 -2.13335 0.00000 -0.00031 -0.00063 -0.00094 -2.13428 D10 2.14532 -0.00002 -0.00041 -0.00074 -0.00115 2.14417 D11 3.12551 0.00000 0.00011 -0.00010 0.00001 3.12552 D12 -1.00832 0.00001 0.00030 0.00007 0.00037 -1.00794 D13 0.99622 0.00002 0.00038 0.00018 0.00056 0.99678 D14 -0.01603 0.00000 0.00015 0.00046 0.00061 -0.01543 D15 2.13332 0.00000 0.00033 0.00064 0.00097 2.13429 D16 -2.14533 0.00002 0.00041 0.00075 0.00116 -2.14417 D17 1.16780 0.00002 0.00009 0.00029 0.00038 1.16818 D18 -3.07826 0.00000 -0.00001 -0.00004 -0.00006 -3.07831 D19 -0.95495 0.00001 0.00022 0.00000 0.00022 -0.95473 D20 -0.99740 0.00001 -0.00011 0.00003 -0.00008 -0.99748 D21 1.03972 -0.00002 -0.00022 -0.00030 -0.00052 1.03921 D22 -3.12015 -0.00001 0.00001 -0.00025 -0.00024 -3.12039 D23 -3.07854 0.00000 -0.00008 0.00008 0.00000 -3.07854 D24 -1.04141 -0.00002 -0.00019 -0.00025 -0.00044 -1.04185 D25 1.08190 -0.00001 0.00004 -0.00020 -0.00016 1.08174 D26 3.09346 0.00001 0.00082 -0.00020 0.00062 3.09408 D27 0.94554 0.00002 0.00022 0.00022 0.00043 0.94598 D28 -1.09747 0.00002 0.00073 0.00026 0.00098 -1.09649 D29 -1.03132 0.00000 0.00063 -0.00031 0.00032 -1.03100 D30 3.10395 0.00001 0.00004 0.00010 0.00014 3.10409 D31 1.06093 0.00000 0.00054 0.00014 0.00069 1.06162 D32 1.06436 0.00000 0.00065 -0.00030 0.00035 1.06471 D33 -1.08356 0.00001 0.00005 0.00012 0.00016 -1.08339 D34 -3.12657 0.00001 0.00056 0.00015 0.00071 -3.12586 D35 0.95507 -0.00001 -0.00031 -0.00006 -0.00037 0.95470 D36 3.07840 0.00000 -0.00009 -0.00002 -0.00011 3.07828 D37 -1.16765 -0.00002 -0.00021 -0.00036 -0.00056 -1.16821 D38 3.12024 0.00001 -0.00008 0.00021 0.00013 3.12037 D39 -1.03962 0.00002 0.00013 0.00025 0.00038 -1.03924 D40 0.99752 -0.00001 0.00001 -0.00008 -0.00007 0.99745 D41 -1.08179 0.00001 -0.00013 0.00015 0.00002 -1.08176 D42 1.04154 0.00002 0.00009 0.00019 0.00028 1.04181 D43 3.07867 0.00000 -0.00003 -0.00015 -0.00017 3.07850 D44 -0.94545 -0.00002 -0.00025 -0.00025 -0.00050 -0.94595 D45 -3.09337 -0.00001 -0.00085 0.00017 -0.00068 -3.09404 D46 1.09758 -0.00002 -0.00076 -0.00029 -0.00105 1.09653 D47 -3.10386 -0.00001 -0.00007 -0.00013 -0.00021 -3.10407 D48 1.03141 0.00000 -0.00067 0.00028 -0.00039 1.03102 D49 -1.06083 0.00000 -0.00058 -0.00018 -0.00076 -1.06159 D50 1.08363 -0.00001 -0.00007 -0.00013 -0.00020 1.08343 D51 -1.06429 0.00000 -0.00066 0.00028 -0.00038 -1.06467 D52 3.12666 -0.00001 -0.00057 -0.00018 -0.00075 3.12590 D53 -0.00009 0.00000 0.00006 0.00004 0.00010 0.00001 D54 -2.10980 0.00000 -0.00020 0.00026 0.00006 -2.10974 D55 2.10415 0.00000 0.00005 0.00012 0.00017 2.10431 D56 -2.10437 0.00000 0.00012 -0.00002 0.00010 -2.10427 D57 2.06910 0.00000 -0.00014 0.00020 0.00006 2.06916 D58 -0.00014 0.00000 0.00011 0.00006 0.00017 0.00003 D59 2.10958 0.00000 0.00036 -0.00017 0.00019 2.10978 D60 -0.00013 0.00000 0.00010 0.00005 0.00016 0.00003 D61 -2.06937 0.00000 0.00035 -0.00009 0.00026 -2.06911 D62 -0.00006 0.00000 0.00002 0.00002 0.00004 -0.00002 D63 2.11983 0.00002 0.00072 -0.00015 0.00056 2.12039 D64 -2.13905 0.00006 0.00092 0.00045 0.00137 -2.13768 D65 -2.11996 -0.00002 -0.00068 0.00019 -0.00049 -2.12045 D66 -0.00007 0.00000 0.00002 0.00002 0.00003 -0.00003 D67 2.02424 0.00004 0.00022 0.00062 0.00084 2.02507 D68 2.13890 -0.00006 -0.00089 -0.00040 -0.00129 2.13761 D69 -2.02439 -0.00004 -0.00019 -0.00057 -0.00076 -2.02516 D70 -0.00009 0.00000 0.00001 0.00003 0.00004 -0.00005 D71 1.85949 0.00002 0.00093 0.00202 0.00296 1.86245 D72 -2.31097 0.00003 0.00111 0.00218 0.00328 -2.30769 D73 -0.22983 0.00003 0.00149 0.00209 0.00358 -0.22625 D74 -1.85936 -0.00002 -0.00096 -0.00206 -0.00302 -1.86238 D75 0.22997 -0.00003 -0.00151 -0.00213 -0.00365 0.22633 D76 2.31111 -0.00003 -0.00113 -0.00222 -0.00334 2.30777 D77 0.38398 -0.00007 -0.00257 -0.00362 -0.00619 0.37779 D78 2.44287 -0.00007 -0.00322 -0.00273 -0.00594 2.43692 D79 -1.72968 0.00003 -0.00242 -0.00257 -0.00499 -1.73467 D80 -0.38404 0.00007 0.00258 0.00364 0.00621 -0.37783 D81 -2.44293 0.00007 0.00322 0.00275 0.00597 -2.43696 D82 1.72961 -0.00003 0.00243 0.00259 0.00502 1.73463 Item Value Threshold Converged? Maximum Force 0.000134 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.008314 0.001800 NO RMS Displacement 0.001219 0.001200 NO Predicted change in Energy=-1.519509D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.119643 1.719320 -0.017271 2 6 0 -0.119786 3.058118 -0.016893 3 1 0 -0.050198 1.111381 -0.915233 4 1 0 -0.050469 3.666581 -0.914510 5 6 0 -0.224651 1.093677 1.354046 6 1 0 -0.205628 0.000397 1.319646 7 6 0 -0.224928 3.682963 1.354778 8 1 0 -0.206151 4.776266 1.320994 9 6 0 -1.530754 1.609974 2.026934 10 1 0 -2.395397 1.218325 1.482711 11 1 0 -1.595609 1.219132 3.050374 12 6 0 -1.530916 3.165999 2.027385 13 1 0 -1.595824 3.556236 3.051052 14 1 0 -2.395655 3.557784 1.483412 15 6 0 0.942928 1.611178 2.231182 16 1 0 0.846938 1.199842 3.243692 17 6 0 0.942751 3.165222 2.231636 18 1 0 0.846633 3.575946 3.244382 19 8 0 2.231812 1.244915 1.746291 20 8 0 2.231575 3.532056 1.747021 21 6 0 2.850980 2.388728 1.192900 22 1 0 3.910870 2.388754 1.475057 23 1 0 2.751985 2.389062 0.097538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338798 0.000000 3 H 1.086622 2.145144 0.000000 4 H 2.145145 1.086622 2.555200 0.000000 5 C 1.510949 2.397811 2.276045 3.434606 0.000000 6 H 2.179320 3.338167 2.500626 4.296094 1.093986 7 C 2.397811 1.510949 3.434606 2.276043 2.589286 8 H 3.338167 2.179319 4.296093 2.500623 3.682784 9 C 2.486356 2.874922 3.331215 3.882392 1.557320 10 H 2.771281 3.288169 3.355821 4.152025 2.178126 11 H 3.440800 3.868855 4.257458 4.908947 2.184672 12 C 2.874924 2.486362 3.882394 3.331223 2.540518 13 H 3.868847 3.440798 4.908940 4.257461 3.290006 14 H 3.288196 2.771310 4.152054 3.355854 3.286612 15 C 2.489236 2.876949 3.337069 3.886759 1.549327 16 H 3.440642 3.875456 4.255507 4.917396 2.174933 17 C 2.876960 2.489245 3.886772 3.337077 2.534618 18 H 3.875453 3.440643 4.917397 4.255512 3.298891 19 O 2.977340 3.453481 3.508435 4.260649 2.492176 20 O 3.453544 2.977399 4.260722 3.508499 3.483270 21 C 3.276770 3.276756 3.806924 3.806900 3.341052 22 H 4.349738 4.349730 4.799503 4.799487 4.335251 23 H 2.950929 2.950897 3.241975 3.241919 3.480976 6 7 8 9 10 6 H 0.000000 7 C 3.682784 0.000000 8 H 4.775869 1.093986 0.000000 9 C 2.201579 2.540523 3.504045 0.000000 10 H 2.510981 3.286600 4.180657 1.094155 0.000000 11 H 2.532347 3.290026 4.192201 1.097448 1.759894 12 C 3.504043 1.557323 2.201579 1.556025 2.199416 13 H 4.192183 2.184665 2.532344 2.200224 2.926574 14 H 4.180674 2.178135 2.510977 2.199417 2.339459 15 C 2.178232 2.534614 3.488067 2.482100 3.443684 16 H 2.499704 3.298907 4.194827 2.702245 3.689734 17 C 3.488068 1.549326 2.178236 2.928980 3.936309 18 H 4.194808 2.174925 2.499709 3.316503 4.378655 19 O 2.769832 3.483236 4.312190 3.790637 4.634786 20 O 4.312218 2.492195 2.769849 4.234131 5.179969 21 C 3.881113 3.341026 3.881082 4.527875 5.383150 22 H 4.761718 4.335236 4.761703 5.524702 6.413966 23 H 3.993337 3.480926 3.993264 4.761449 5.457552 11 12 13 14 15 11 H 0.000000 12 C 2.200223 0.000000 13 H 2.337103 1.097448 0.000000 14 H 2.926557 1.094155 1.759894 0.000000 15 C 2.696098 2.928977 3.301621 3.936315 0.000000 16 H 2.450261 3.316530 3.399528 4.378686 1.097082 17 C 3.301646 2.482086 2.696052 3.443675 1.554044 18 H 3.399523 2.702199 2.450176 3.689685 2.212727 19 O 4.043568 4.234111 4.657832 5.179953 1.424952 20 O 4.657862 3.790638 4.043521 4.634804 2.363217 21 C 4.958862 4.527861 4.958817 5.383146 2.307222 22 H 5.845592 5.524691 5.845550 6.413966 3.159909 23 H 5.384194 4.761426 5.384142 5.457541 2.903485 16 17 18 19 20 16 H 0.000000 17 C 2.212726 0.000000 18 H 2.376105 1.097081 0.000000 19 O 2.040127 2.363221 3.097854 0.000000 20 O 3.097817 1.424951 2.040118 2.287141 0.000000 21 C 3.104091 2.307217 3.104105 1.413477 1.413475 22 H 3.732192 3.159912 3.732222 2.049676 2.049668 23 H 3.865454 2.903468 3.865448 2.073171 2.073176 21 22 23 21 C 0.000000 22 H 1.096804 0.000000 23 H 1.099827 1.800160 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.632577 0.669458 1.479883 2 6 0 -0.632561 -0.669340 1.479937 3 1 0 -0.567414 1.277694 2.377964 4 1 0 -0.567383 -1.277505 2.378066 5 6 0 -0.731227 1.294645 0.107886 6 1 0 -0.712494 2.387938 0.142021 7 6 0 -0.731197 -1.294641 0.107991 8 1 0 -0.712451 -2.387931 0.142216 9 6 0 -2.034100 0.777975 -0.570952 10 1 0 -2.901331 1.169698 -0.030915 11 1 0 -2.094201 1.168479 -1.594810 12 6 0 -2.034077 -0.778050 -0.570899 13 1 0 -2.094139 -1.168625 -1.594733 14 1 0 -2.901312 -1.169762 -0.030860 15 6 0 0.440513 0.776999 -0.763598 16 1 0 0.349223 1.187997 -1.776680 17 6 0 0.440520 -0.777045 -0.763550 18 1 0 0.349200 -1.188108 -1.776602 19 8 0 1.727066 1.143571 -0.272787 20 8 0 1.727100 -1.143570 -0.272778 21 6 0 2.343766 0.000011 0.283871 22 1 0 3.404968 0.000020 0.006687 23 1 0 2.239636 0.000019 1.378757 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0404776 1.1623272 1.0593461 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.9088216586 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.99D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\Yr 3 TS Comp Lab\Exercise 2\Product Endo B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000008 -0.000235 0.000002 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.585709200 A.U. after 7 cycles NFock= 7 Conv=0.80D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000014375 0.000122377 -0.000037163 2 6 0.000014609 -0.000122202 -0.000036720 3 1 0.000004179 -0.000033895 -0.000013822 4 1 0.000004058 0.000033690 -0.000013992 5 6 -0.000009795 -0.000040989 0.000101660 6 1 0.000002748 0.000043236 -0.000004104 7 6 -0.000011354 0.000041132 0.000101418 8 1 0.000003253 -0.000043270 -0.000003848 9 6 -0.000019743 -0.000025824 -0.000028043 10 1 0.000014771 0.000007356 0.000019336 11 1 -0.000002696 0.000002391 -0.000007367 12 6 -0.000019114 0.000026454 -0.000028004 13 1 -0.000003400 -0.000002707 -0.000007389 14 1 0.000015025 -0.000007230 0.000018825 15 6 -0.000046583 0.000166529 0.000032594 16 1 -0.000001533 0.000024789 -0.000026092 17 6 -0.000045231 -0.000167229 0.000033487 18 1 -0.000001531 -0.000025096 -0.000025862 19 8 0.000066343 -0.000092508 -0.000070234 20 8 0.000065015 0.000093497 -0.000071728 21 6 -0.000025694 -0.000000471 0.000002106 22 1 -0.000044714 -0.000000268 0.000008158 23 1 0.000027012 0.000000236 0.000056782 ------------------------------------------------------------------- Cartesian Forces: Max 0.000167229 RMS 0.000050543 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000110782 RMS 0.000021319 Search for a local minimum. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.95D-06 DEPred=-1.52D-06 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 1.72D-02 DXNew= 8.4853D-01 5.1589D-02 Trust test= 1.28D+00 RLast= 1.72D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00365 0.00516 0.00626 0.01164 0.01621 Eigenvalues --- 0.01839 0.01963 0.03040 0.03160 0.03710 Eigenvalues --- 0.04255 0.04474 0.04639 0.04843 0.04894 Eigenvalues --- 0.04943 0.05013 0.05513 0.06535 0.06882 Eigenvalues --- 0.07491 0.07567 0.07741 0.07924 0.08388 Eigenvalues --- 0.08442 0.08791 0.09270 0.10145 0.10581 Eigenvalues --- 0.11747 0.12150 0.12699 0.15077 0.16000 Eigenvalues --- 0.16847 0.18526 0.21789 0.24092 0.24232 Eigenvalues --- 0.25537 0.25925 0.27384 0.28069 0.28676 Eigenvalues --- 0.30310 0.32828 0.32904 0.33019 0.33152 Eigenvalues --- 0.33196 0.33213 0.33378 0.33384 0.33900 Eigenvalues --- 0.34223 0.35736 0.35934 0.36215 0.37033 Eigenvalues --- 0.39097 0.39557 0.52347 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.57040779D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.34927 -0.40234 0.04015 0.01293 -0.00001 Iteration 1 RMS(Cart)= 0.00072068 RMS(Int)= 0.00000072 Iteration 2 RMS(Cart)= 0.00000083 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52996 -0.00008 -0.00001 -0.00009 -0.00009 2.52987 R2 2.05342 0.00003 0.00001 0.00004 0.00005 2.05347 R3 2.85528 0.00005 -0.00001 0.00015 0.00014 2.85542 R4 2.05342 0.00003 0.00001 0.00004 0.00005 2.05347 R5 2.85528 0.00005 -0.00001 0.00015 0.00014 2.85541 R6 2.06733 -0.00004 -0.00001 -0.00007 -0.00008 2.06725 R7 2.94291 -0.00001 -0.00013 0.00003 -0.00010 2.94281 R8 2.92780 -0.00002 0.00001 -0.00003 -0.00002 2.92779 R9 2.06733 -0.00004 -0.00001 -0.00007 -0.00008 2.06725 R10 2.94291 -0.00001 -0.00013 0.00003 -0.00010 2.94281 R11 2.92780 -0.00002 0.00002 -0.00003 -0.00001 2.92779 R12 2.06765 -0.00002 0.00000 -0.00004 -0.00003 2.06762 R13 2.07388 -0.00001 0.00000 0.00000 0.00000 2.07388 R14 2.94046 -0.00001 -0.00004 -0.00004 -0.00009 2.94037 R15 2.07388 -0.00001 0.00000 0.00000 0.00000 2.07388 R16 2.06765 -0.00002 0.00000 -0.00004 -0.00003 2.06762 R17 2.07318 -0.00003 -0.00003 -0.00002 -0.00005 2.07314 R18 2.93672 -0.00011 -0.00006 -0.00039 -0.00045 2.93627 R19 2.69277 0.00007 0.00002 0.00001 0.00003 2.69280 R20 2.07318 -0.00003 -0.00003 -0.00002 -0.00005 2.07314 R21 2.69277 0.00007 0.00002 0.00001 0.00003 2.69280 R22 2.67108 0.00000 0.00016 -0.00006 0.00011 2.67119 R23 2.67108 0.00000 0.00016 -0.00005 0.00011 2.67119 R24 2.07266 -0.00004 -0.00006 -0.00003 -0.00009 2.07257 R25 2.07837 -0.00006 -0.00015 -0.00001 -0.00016 2.07822 A1 2.16484 0.00002 0.00012 0.00007 0.00019 2.16503 A2 1.99743 -0.00001 -0.00001 -0.00005 -0.00007 1.99736 A3 2.12092 -0.00002 -0.00011 -0.00002 -0.00013 2.12079 A4 2.16484 0.00002 0.00012 0.00007 0.00019 2.16503 A5 1.99743 -0.00001 -0.00001 -0.00005 -0.00007 1.99736 A6 2.12091 -0.00002 -0.00010 -0.00002 -0.00012 2.12079 A7 1.96498 0.00000 0.00005 -0.00010 -0.00005 1.96493 A8 1.88932 0.00001 0.00009 0.00008 0.00017 1.88948 A9 1.89984 -0.00002 -0.00017 -0.00015 -0.00032 1.89952 A10 1.93851 -0.00001 -0.00001 0.00002 0.00001 1.93852 A11 1.91612 0.00000 -0.00006 0.00001 -0.00005 1.91607 A12 1.85114 0.00002 0.00010 0.00016 0.00026 1.85140 A13 1.96498 0.00000 0.00005 -0.00010 -0.00005 1.96494 A14 1.88932 0.00001 0.00010 0.00007 0.00018 1.88950 A15 1.89985 -0.00002 -0.00017 -0.00016 -0.00033 1.89952 A16 1.93851 -0.00001 -0.00001 0.00002 0.00001 1.93852 A17 1.91612 0.00000 -0.00006 0.00001 -0.00006 1.91607 A18 1.85112 0.00002 0.00009 0.00017 0.00026 1.85138 A19 1.90623 0.00001 -0.00004 0.00012 0.00008 1.90631 A20 1.91180 0.00000 -0.00004 0.00005 0.00001 1.91182 A21 1.90895 -0.00001 0.00001 -0.00004 -0.00003 1.90891 A22 1.86468 0.00000 -0.00010 0.00001 -0.00009 1.86459 A23 1.93693 0.00001 0.00008 -0.00005 0.00004 1.93696 A24 1.93463 0.00000 0.00008 -0.00008 0.00000 1.93463 A25 1.90895 -0.00001 0.00001 -0.00004 -0.00003 1.90892 A26 1.91179 0.00000 -0.00005 0.00006 0.00001 1.91180 A27 1.90624 0.00001 -0.00003 0.00011 0.00009 1.90632 A28 1.93463 0.00000 0.00008 -0.00009 0.00000 1.93463 A29 1.93693 0.00001 0.00008 -0.00005 0.00004 1.93697 A30 1.86468 0.00000 -0.00010 0.00001 -0.00010 1.86458 A31 1.90850 0.00000 0.00014 -0.00002 0.00011 1.90862 A32 1.91144 0.00001 -0.00001 0.00003 0.00002 1.91147 A33 1.98574 -0.00002 -0.00034 -0.00009 -0.00043 1.98531 A34 1.95482 -0.00001 -0.00004 -0.00008 -0.00012 1.95471 A35 1.87216 0.00000 0.00016 -0.00003 0.00013 1.87229 A36 1.83096 0.00003 0.00008 0.00019 0.00027 1.83123 A37 1.91144 0.00001 -0.00001 0.00003 0.00002 1.91146 A38 1.90849 0.00000 0.00013 -0.00002 0.00012 1.90861 A39 1.98577 -0.00002 -0.00034 -0.00010 -0.00044 1.98533 A40 1.95483 -0.00001 -0.00003 -0.00008 -0.00012 1.95471 A41 1.83096 0.00003 0.00008 0.00019 0.00027 1.83122 A42 1.87215 0.00000 0.00016 -0.00003 0.00014 1.87229 A43 1.89805 -0.00005 0.00027 -0.00014 0.00013 1.89818 A44 1.89805 -0.00005 0.00027 -0.00014 0.00013 1.89818 A45 1.88506 0.00004 0.00005 0.00045 0.00050 1.88557 A46 1.89928 -0.00002 0.00004 -0.00026 -0.00022 1.89905 A47 1.92916 0.00000 -0.00026 0.00017 -0.00009 1.92907 A48 1.89927 -0.00002 0.00004 -0.00026 -0.00022 1.89905 A49 1.92916 0.00000 -0.00026 0.00016 -0.00009 1.92907 A50 1.92111 0.00000 0.00039 -0.00027 0.00012 1.92123 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14093 0.00000 0.00020 0.00002 0.00022 -3.14071 D3 3.14093 0.00000 -0.00019 -0.00002 -0.00021 3.14072 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -3.12551 0.00000 0.00002 0.00004 0.00006 -3.12545 D6 1.00795 0.00001 -0.00007 0.00003 -0.00004 1.00791 D7 -0.99678 -0.00001 -0.00015 -0.00012 -0.00027 -0.99705 D8 0.01544 0.00000 -0.00017 0.00002 -0.00015 0.01529 D9 -2.13428 0.00001 -0.00026 0.00001 -0.00025 -2.13453 D10 2.14417 -0.00001 -0.00034 -0.00014 -0.00047 2.14369 D11 3.12552 0.00000 -0.00002 -0.00005 -0.00007 3.12545 D12 -1.00794 -0.00001 0.00008 -0.00004 0.00004 -1.00791 D13 0.99678 0.00001 0.00015 0.00012 0.00027 0.99704 D14 -0.01543 0.00000 0.00017 -0.00003 0.00014 -0.01529 D15 2.13429 -0.00001 0.00027 -0.00002 0.00025 2.13454 D16 -2.14417 0.00001 0.00034 0.00014 0.00048 -2.14369 D17 1.16818 0.00000 0.00012 -0.00005 0.00007 1.16825 D18 -3.07831 0.00000 -0.00005 0.00006 0.00001 -3.07830 D19 -0.95473 -0.00001 0.00004 -0.00004 0.00000 -0.95473 D20 -0.99748 0.00000 0.00000 0.00001 0.00001 -0.99747 D21 1.03921 0.00000 -0.00017 0.00012 -0.00005 1.03916 D22 -3.12039 -0.00001 -0.00008 0.00002 -0.00006 -3.12045 D23 -3.07854 -0.00001 0.00002 -0.00011 -0.00009 -3.07863 D24 -1.04185 -0.00001 -0.00015 0.00000 -0.00015 -1.04200 D25 1.08174 -0.00002 -0.00007 -0.00010 -0.00016 1.08158 D26 3.09408 0.00001 0.00017 0.00005 0.00022 3.09430 D27 0.94598 0.00002 0.00013 0.00015 0.00028 0.94626 D28 -1.09649 0.00000 0.00025 -0.00006 0.00019 -1.09630 D29 -1.03100 -0.00001 0.00008 -0.00017 -0.00008 -1.03108 D30 3.10409 0.00000 0.00004 -0.00007 -0.00003 3.10406 D31 1.06162 -0.00002 0.00016 -0.00027 -0.00011 1.06150 D32 1.06471 -0.00001 0.00010 -0.00005 0.00005 1.06476 D33 -1.08339 0.00000 0.00005 0.00005 0.00011 -1.08329 D34 -3.12586 -0.00002 0.00018 -0.00015 0.00002 -3.12584 D35 0.95470 0.00001 -0.00007 0.00005 -0.00002 0.95469 D36 3.07828 0.00000 0.00001 -0.00005 -0.00004 3.07825 D37 -1.16821 0.00000 -0.00016 0.00006 -0.00010 -1.16831 D38 3.12037 0.00001 0.00006 -0.00001 0.00005 3.12042 D39 -1.03924 0.00000 0.00014 -0.00011 0.00003 -1.03920 D40 0.99745 0.00000 -0.00003 0.00000 -0.00003 0.99742 D41 -1.08176 0.00002 0.00004 0.00011 0.00015 -1.08162 D42 1.04181 0.00001 0.00011 0.00002 0.00013 1.04194 D43 3.07850 0.00001 -0.00005 0.00012 0.00007 3.07857 D44 -0.94595 -0.00002 -0.00015 -0.00016 -0.00031 -0.94625 D45 -3.09404 -0.00001 -0.00019 -0.00006 -0.00025 -3.09429 D46 1.09653 0.00000 -0.00027 0.00004 -0.00022 1.09631 D47 -3.10407 0.00000 -0.00006 0.00006 0.00000 -3.10406 D48 1.03102 0.00001 -0.00010 0.00016 0.00006 1.03108 D49 -1.06159 0.00002 -0.00018 0.00027 0.00009 -1.06150 D50 1.08343 0.00000 -0.00007 -0.00006 -0.00013 1.08330 D51 -1.06467 0.00001 -0.00011 0.00003 -0.00007 -1.06474 D52 3.12590 0.00002 -0.00019 0.00014 -0.00005 3.12586 D53 0.00001 0.00000 0.00002 -0.00001 0.00002 0.00003 D54 -2.10974 0.00001 0.00003 0.00000 0.00003 -2.10971 D55 2.10431 0.00001 0.00005 0.00008 0.00012 2.10444 D56 -2.10427 -0.00001 0.00001 -0.00010 -0.00008 -2.10436 D57 2.06916 0.00000 0.00002 -0.00009 -0.00007 2.06909 D58 0.00003 0.00000 0.00004 -0.00001 0.00003 0.00005 D59 2.10978 -0.00001 0.00003 -0.00002 0.00001 2.10979 D60 0.00003 0.00000 0.00003 -0.00001 0.00002 0.00005 D61 -2.06911 0.00000 0.00006 0.00006 0.00012 -2.06899 D62 -0.00002 0.00000 0.00001 0.00001 0.00002 0.00000 D63 2.12039 0.00000 0.00015 -0.00005 0.00010 2.12050 D64 -2.13768 0.00001 0.00038 -0.00001 0.00037 -2.13731 D65 -2.12045 0.00000 -0.00013 0.00007 -0.00006 -2.12051 D66 -0.00003 0.00000 0.00001 0.00001 0.00002 -0.00001 D67 2.02507 0.00001 0.00023 0.00005 0.00029 2.02536 D68 2.13761 -0.00001 -0.00035 0.00003 -0.00032 2.13729 D69 -2.02516 -0.00001 -0.00021 -0.00003 -0.00024 -2.02539 D70 -0.00005 0.00000 0.00001 0.00002 0.00003 -0.00002 D71 1.86245 0.00002 0.00083 0.00089 0.00173 1.86417 D72 -2.30769 0.00001 0.00090 0.00079 0.00170 -2.30600 D73 -0.22625 0.00001 0.00098 0.00078 0.00176 -0.22449 D74 -1.86238 -0.00002 -0.00085 -0.00092 -0.00177 -1.86415 D75 0.22633 -0.00001 -0.00100 -0.00081 -0.00181 0.22452 D76 2.30777 -0.00001 -0.00092 -0.00082 -0.00174 2.30603 D77 0.37779 0.00000 -0.00170 -0.00126 -0.00296 0.37484 D78 2.43692 -0.00001 -0.00160 -0.00146 -0.00306 2.43386 D79 -1.73467 -0.00003 -0.00126 -0.00185 -0.00311 -1.73778 D80 -0.37783 0.00001 0.00170 0.00127 0.00298 -0.37485 D81 -2.43696 0.00001 0.00161 0.00147 0.00308 -2.43388 D82 1.73463 0.00003 0.00127 0.00186 0.00313 1.73776 Item Value Threshold Converged? Maximum Force 0.000111 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.005551 0.001800 NO RMS Displacement 0.000721 0.001200 YES Predicted change in Energy=-3.131324D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.119946 1.719350 -0.017315 2 6 0 -0.120099 3.058099 -0.016936 3 1 0 -0.050287 1.111223 -0.915167 4 1 0 -0.050576 3.666750 -0.914443 5 6 0 -0.224999 1.093768 1.354108 6 1 0 -0.205911 0.000531 1.319733 7 6 0 -0.225289 3.682878 1.354840 8 1 0 -0.206453 4.776138 1.321088 9 6 0 -1.530995 1.609994 2.027136 10 1 0 -2.395730 1.218320 1.483113 11 1 0 -1.595726 1.219143 3.050581 12 6 0 -1.531158 3.165973 2.027600 13 1 0 -1.595918 3.556201 3.051281 14 1 0 -2.396001 3.557793 1.483855 15 6 0 0.942934 1.611303 2.230734 16 1 0 0.847452 1.200103 3.243320 17 6 0 0.942760 3.165108 2.231177 18 1 0 0.847173 3.575712 3.243995 19 8 0 2.231371 1.244661 1.744894 20 8 0 2.231124 3.532312 1.745570 21 6 0 2.851512 2.388718 1.192954 22 1 0 3.910703 2.388751 1.477547 23 1 0 2.754922 2.389028 0.097459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338749 0.000000 3 H 1.086650 2.145231 0.000000 4 H 2.145231 1.086650 2.555527 0.000000 5 C 1.511023 2.397783 2.276057 3.434673 0.000000 6 H 2.179317 3.338078 2.500526 4.296141 1.093943 7 C 2.397780 1.511020 3.434671 2.276055 2.589111 8 H 3.338077 2.179317 4.296140 2.500527 3.682565 9 C 2.486523 2.875042 3.331429 3.882624 1.557268 10 H 2.771553 3.288378 3.356236 4.152448 2.178124 11 H 3.440947 3.868966 4.257603 4.909142 2.184636 12 C 2.875050 2.486534 3.882634 3.331443 2.540409 13 H 3.868953 3.440945 4.909134 4.257613 3.289893 14 H 3.288436 2.771606 4.152515 3.356296 3.286564 15 C 2.488998 2.876678 3.336653 3.886395 1.549317 16 H 3.440526 3.875252 4.255214 4.917092 2.174990 17 C 2.876678 2.489002 3.886394 3.336658 2.534436 18 H 3.875247 3.440525 4.917089 4.255214 3.298678 19 O 2.976475 3.452827 3.507091 4.259797 2.491835 20 O 3.452843 2.976500 4.259815 3.507121 3.483143 21 C 3.277556 3.277557 3.807440 3.807441 3.341825 22 H 4.350729 4.350732 4.800687 4.800691 4.335465 23 H 2.954067 2.954063 3.244594 3.244586 3.483791 6 7 8 9 10 6 H 0.000000 7 C 3.682565 0.000000 8 H 4.775607 1.093943 0.000000 9 C 2.201508 2.540413 3.503910 0.000000 10 H 2.510977 3.286535 4.180581 1.094137 0.000000 11 H 2.532279 3.289928 4.192068 1.097449 1.759819 12 C 3.503909 1.557270 2.201507 1.555979 2.199387 13 H 4.192036 2.184624 2.532277 2.200184 2.926523 14 H 4.180615 2.178137 2.510972 2.199389 2.339473 15 C 2.178153 2.534435 3.487797 2.482293 3.443842 16 H 2.499747 3.298683 4.194487 2.702614 3.690106 17 C 3.487796 1.549320 2.178157 2.929074 3.936381 18 H 4.194483 2.174987 2.499745 3.316697 4.378861 19 O 2.769290 3.483135 4.312068 3.790584 4.634575 20 O 4.312070 2.491848 2.769308 4.234162 5.179886 21 C 3.881668 3.341821 3.881668 4.528647 5.384011 22 H 4.761828 4.335465 4.761835 5.524545 6.414128 23 H 3.995673 3.483779 3.995660 4.764414 5.460752 11 12 13 14 15 11 H 0.000000 12 C 2.200183 0.000000 13 H 2.337058 1.097449 0.000000 14 H 2.926492 1.094137 1.759818 0.000000 15 C 2.696429 2.929060 3.301772 3.936387 0.000000 16 H 2.450842 3.316686 3.399726 4.378859 1.097057 17 C 3.301835 2.482280 2.696370 3.443838 1.553806 18 H 3.399791 2.702584 2.450758 3.690067 2.212413 19 O 4.043778 4.234146 4.658112 5.179894 1.424970 20 O 4.658174 3.790582 4.043724 4.634591 2.363281 21 C 4.959497 4.528637 4.959439 5.384028 2.307387 22 H 5.844928 5.524535 5.844866 6.414142 3.159015 23 H 5.386808 4.764406 5.386758 5.460780 2.904999 16 17 18 19 20 16 H 0.000000 17 C 2.212412 0.000000 18 H 2.375609 1.097056 0.000000 19 O 2.040221 2.363283 3.097920 0.000000 20 O 3.097904 1.424968 2.040216 2.287651 0.000000 21 C 3.103719 2.307385 3.103724 1.413535 1.413532 22 H 3.730195 3.159015 3.730206 2.049530 2.049526 23 H 3.866320 2.904993 3.866318 2.073095 2.073097 21 22 23 21 C 0.000000 22 H 1.096758 0.000000 23 H 1.099744 1.800131 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.632219 0.669399 1.479889 2 6 0 -0.632218 -0.669350 1.479914 3 1 0 -0.566532 1.277804 2.377851 4 1 0 -0.566529 -1.277723 2.377898 5 6 0 -0.731379 1.294555 0.107834 6 1 0 -0.712564 2.387804 0.141961 7 6 0 -0.731372 -1.294555 0.107882 8 1 0 -0.712558 -2.387803 0.142046 9 6 0 -2.034378 0.777976 -0.570711 10 1 0 -2.901514 1.169715 -0.030571 11 1 0 -2.094702 1.168511 -1.594546 12 6 0 -2.034362 -0.778003 -0.570705 13 1 0 -2.094627 -1.168547 -1.594540 14 1 0 -2.901517 -1.169758 -0.030607 15 6 0 0.440413 0.776890 -0.763550 16 1 0 0.349288 1.187774 -1.776667 17 6 0 0.440418 -0.776915 -0.763525 18 1 0 0.349282 -1.187836 -1.776625 19 8 0 1.726685 1.143826 -0.272224 20 8 0 1.726700 -1.143825 -0.272210 21 6 0 2.344550 0.000007 0.282753 22 1 0 3.404968 0.000010 0.002768 23 1 0 2.243198 0.000016 1.377817 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0406878 1.1622973 1.0592405 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.9066137269 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.99D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\Yr 3 TS Comp Lab\Exercise 2\Product Endo B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000009 -0.000088 0.000002 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.585709603 A.U. after 7 cycles NFock= 7 Conv=0.42D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001228 0.000043552 -0.000021270 2 6 0.000001227 -0.000044020 -0.000021257 3 1 0.000001176 -0.000011021 -0.000005412 4 1 0.000001122 0.000010983 -0.000005513 5 6 0.000002483 -0.000024218 0.000058052 6 1 0.000002163 0.000015212 -0.000005287 7 6 0.000002374 0.000024210 0.000059338 8 1 0.000002522 -0.000015219 -0.000005288 9 6 -0.000011914 -0.000031358 -0.000011292 10 1 0.000009541 0.000003261 0.000003963 11 1 0.000003530 0.000002413 -0.000004453 12 6 -0.000011502 0.000032023 -0.000010711 13 1 0.000002707 -0.000002850 -0.000004537 14 1 0.000010016 -0.000003167 0.000003196 15 6 -0.000055802 0.000081669 0.000014215 16 1 -0.000008406 0.000006775 -0.000005231 17 6 -0.000056030 -0.000081727 0.000014271 18 1 -0.000008357 -0.000007034 -0.000005028 19 8 0.000045526 0.000012574 -0.000043126 20 8 0.000044983 -0.000011396 -0.000044032 21 6 -0.000004586 -0.000000732 0.000061366 22 1 0.000015888 -0.000000098 -0.000024663 23 1 0.000010113 0.000000169 0.000002698 ------------------------------------------------------------------- Cartesian Forces: Max 0.000081727 RMS 0.000026845 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000066455 RMS 0.000011587 Search for a local minimum. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -4.03D-07 DEPred=-3.13D-07 R= 1.29D+00 Trust test= 1.29D+00 RLast= 8.84D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00365 0.00466 0.00626 0.01164 0.01621 Eigenvalues --- 0.01839 0.01963 0.03012 0.03159 0.03710 Eigenvalues --- 0.04255 0.04473 0.04594 0.04839 0.04894 Eigenvalues --- 0.04942 0.05010 0.05546 0.06535 0.06875 Eigenvalues --- 0.07562 0.07569 0.07741 0.07960 0.08391 Eigenvalues --- 0.08444 0.08784 0.09667 0.10147 0.10451 Eigenvalues --- 0.11750 0.12153 0.12470 0.14617 0.16000 Eigenvalues --- 0.16845 0.18528 0.20205 0.24231 0.24780 Eigenvalues --- 0.25536 0.25807 0.27419 0.28069 0.28580 Eigenvalues --- 0.30134 0.32889 0.32904 0.33019 0.33193 Eigenvalues --- 0.33196 0.33231 0.33338 0.33379 0.33903 Eigenvalues --- 0.34494 0.35085 0.35942 0.36215 0.36340 Eigenvalues --- 0.39103 0.39352 0.51256 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-4.17450282D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.12539 -0.02691 -0.18710 0.08285 0.00577 Iteration 1 RMS(Cart)= 0.00014371 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52987 -0.00003 -0.00003 -0.00001 -0.00005 2.52982 R2 2.05347 0.00001 0.00003 0.00000 0.00003 2.05350 R3 2.85542 0.00003 0.00007 0.00005 0.00011 2.85553 R4 2.05347 0.00001 0.00003 0.00000 0.00003 2.05350 R5 2.85541 0.00003 0.00007 0.00005 0.00012 2.85553 R6 2.06725 -0.00002 -0.00004 -0.00001 -0.00005 2.06720 R7 2.94281 -0.00001 -0.00003 -0.00001 -0.00005 2.94276 R8 2.92779 -0.00001 -0.00002 -0.00005 -0.00007 2.92772 R9 2.06725 -0.00002 -0.00004 -0.00001 -0.00005 2.06720 R10 2.94281 -0.00001 -0.00003 -0.00002 -0.00005 2.94276 R11 2.92779 -0.00001 -0.00002 -0.00005 -0.00007 2.92772 R12 2.06762 -0.00001 -0.00002 -0.00001 -0.00004 2.06758 R13 2.07388 0.00000 -0.00001 0.00000 -0.00001 2.07387 R14 2.94037 0.00002 0.00000 0.00008 0.00007 2.94045 R15 2.07388 0.00000 -0.00001 0.00000 -0.00001 2.07387 R16 2.06762 -0.00001 -0.00002 -0.00001 -0.00003 2.06758 R17 2.07314 -0.00001 -0.00004 0.00003 -0.00002 2.07312 R18 2.93627 -0.00007 -0.00021 -0.00013 -0.00034 2.93593 R19 2.69280 0.00006 0.00012 0.00004 0.00016 2.69296 R20 2.07314 -0.00001 -0.00004 0.00003 -0.00002 2.07312 R21 2.69280 0.00006 0.00012 0.00004 0.00016 2.69296 R22 2.67119 -0.00002 0.00005 -0.00009 -0.00004 2.67115 R23 2.67119 -0.00002 0.00005 -0.00009 -0.00004 2.67115 R24 2.07257 0.00001 -0.00005 0.00008 0.00002 2.07259 R25 2.07822 0.00000 -0.00010 0.00009 -0.00001 2.07820 A1 2.16503 0.00001 0.00010 -0.00002 0.00008 2.16511 A2 1.99736 0.00000 -0.00003 0.00000 -0.00003 1.99734 A3 2.12079 0.00000 -0.00007 0.00001 -0.00005 2.12074 A4 2.16503 0.00001 0.00010 -0.00002 0.00008 2.16511 A5 1.99736 0.00000 -0.00003 0.00000 -0.00002 1.99734 A6 2.12079 0.00000 -0.00007 0.00001 -0.00005 2.12074 A7 1.96493 0.00000 -0.00002 -0.00003 -0.00005 1.96488 A8 1.88948 0.00000 -0.00001 0.00001 0.00001 1.88949 A9 1.89952 -0.00001 -0.00003 -0.00005 -0.00008 1.89944 A10 1.93852 0.00000 0.00000 0.00004 0.00004 1.93856 A11 1.91607 0.00000 -0.00002 0.00003 0.00001 1.91608 A12 1.85140 0.00000 0.00007 0.00000 0.00007 1.85147 A13 1.96494 0.00000 -0.00002 -0.00004 -0.00005 1.96489 A14 1.88950 0.00000 -0.00001 0.00001 0.00000 1.88950 A15 1.89952 -0.00001 -0.00003 -0.00005 -0.00008 1.89944 A16 1.93852 0.00000 0.00000 0.00004 0.00004 1.93856 A17 1.91607 0.00000 -0.00002 0.00003 0.00001 1.91608 A18 1.85138 0.00000 0.00007 0.00001 0.00008 1.85146 A19 1.90631 0.00000 0.00003 -0.00002 0.00001 1.90632 A20 1.91182 0.00000 -0.00002 0.00001 -0.00002 1.91180 A21 1.90891 -0.00001 -0.00002 0.00000 -0.00002 1.90889 A22 1.86459 0.00000 -0.00003 0.00004 0.00001 1.86460 A23 1.93696 0.00001 0.00004 0.00000 0.00003 1.93700 A24 1.93463 0.00000 0.00001 -0.00002 -0.00001 1.93462 A25 1.90892 -0.00001 -0.00002 0.00000 -0.00002 1.90889 A26 1.91180 0.00000 -0.00002 0.00001 -0.00001 1.91179 A27 1.90632 0.00000 0.00003 -0.00002 0.00000 1.90633 A28 1.93463 0.00000 0.00001 -0.00002 -0.00001 1.93462 A29 1.93697 0.00001 0.00004 -0.00001 0.00003 1.93700 A30 1.86458 0.00000 -0.00003 0.00004 0.00001 1.86460 A31 1.90862 -0.00001 -0.00001 -0.00003 -0.00003 1.90858 A32 1.91147 0.00001 0.00002 0.00004 0.00005 1.91152 A33 1.98531 0.00000 0.00000 -0.00010 -0.00010 1.98521 A34 1.95471 0.00000 -0.00006 0.00002 -0.00004 1.95466 A35 1.87229 0.00001 -0.00001 0.00008 0.00007 1.87237 A36 1.83123 0.00000 0.00005 0.00000 0.00005 1.83128 A37 1.91146 0.00001 0.00002 0.00004 0.00006 1.91152 A38 1.90861 -0.00001 0.00000 -0.00003 -0.00003 1.90858 A39 1.98533 0.00000 -0.00001 -0.00010 -0.00011 1.98522 A40 1.95471 0.00000 -0.00006 0.00001 -0.00004 1.95466 A41 1.83122 0.00000 0.00006 0.00000 0.00005 1.83128 A42 1.87229 0.00001 -0.00001 0.00008 0.00008 1.87237 A43 1.89818 0.00001 0.00002 0.00006 0.00007 1.89825 A44 1.89818 0.00001 0.00002 0.00006 0.00007 1.89825 A45 1.88557 -0.00002 0.00003 0.00001 0.00005 1.88561 A46 1.89905 0.00002 0.00003 0.00011 0.00014 1.89919 A47 1.92907 0.00000 -0.00008 0.00000 -0.00008 1.92899 A48 1.89905 0.00002 0.00003 0.00011 0.00014 1.89919 A49 1.92907 0.00000 -0.00008 0.00000 -0.00008 1.92899 A50 1.92123 -0.00002 0.00007 -0.00022 -0.00015 1.92108 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14071 0.00000 0.00008 -0.00006 0.00003 -3.14069 D3 3.14072 0.00000 -0.00008 0.00005 -0.00003 3.14069 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -3.12545 0.00001 0.00003 0.00003 0.00006 -3.12538 D6 1.00791 0.00001 0.00005 -0.00001 0.00004 1.00795 D7 -0.99705 0.00001 -0.00002 0.00001 0.00000 -0.99705 D8 0.01529 0.00000 -0.00005 0.00008 0.00004 0.01533 D9 -2.13453 0.00000 -0.00003 0.00005 0.00002 -2.13451 D10 2.14369 0.00000 -0.00010 0.00007 -0.00003 2.14366 D11 3.12545 -0.00001 -0.00004 -0.00003 -0.00007 3.12538 D12 -1.00791 -0.00001 -0.00005 0.00000 -0.00005 -1.00795 D13 0.99704 -0.00001 0.00002 -0.00001 0.00001 0.99705 D14 -0.01529 0.00000 0.00004 -0.00009 -0.00004 -0.01533 D15 2.13454 0.00000 0.00003 -0.00005 -0.00002 2.13452 D16 -2.14369 0.00000 0.00010 -0.00007 0.00003 -2.14366 D17 1.16825 0.00000 0.00000 0.00000 0.00000 1.16825 D18 -3.07830 0.00000 -0.00004 0.00004 0.00001 -3.07829 D19 -0.95473 -0.00001 -0.00005 0.00002 -0.00003 -0.95476 D20 -0.99747 0.00000 0.00002 0.00001 0.00003 -0.99744 D21 1.03916 0.00000 -0.00001 0.00005 0.00004 1.03920 D22 -3.12045 0.00000 -0.00003 0.00003 0.00000 -3.12045 D23 -3.07863 0.00000 0.00000 -0.00006 -0.00005 -3.07868 D24 -1.04200 0.00000 -0.00003 -0.00001 -0.00004 -1.04204 D25 1.08158 -0.00001 -0.00005 -0.00004 -0.00008 1.08149 D26 3.09430 0.00000 -0.00002 0.00003 0.00001 3.09431 D27 0.94626 0.00000 0.00004 0.00000 0.00005 0.94631 D28 -1.09630 0.00000 -0.00004 0.00005 0.00001 -1.09629 D29 -1.03108 0.00000 -0.00007 -0.00003 -0.00010 -1.03118 D30 3.10406 0.00000 -0.00001 -0.00005 -0.00006 3.10400 D31 1.06150 0.00000 -0.00009 -0.00001 -0.00010 1.06141 D32 1.06476 0.00000 -0.00004 0.00004 0.00000 1.06476 D33 -1.08329 0.00000 0.00002 0.00002 0.00004 -1.08325 D34 -3.12584 0.00000 -0.00005 0.00006 0.00000 -3.12584 D35 0.95469 0.00001 0.00006 0.00000 0.00005 0.95474 D36 3.07825 0.00000 0.00004 -0.00002 0.00002 3.07827 D37 -1.16831 0.00000 0.00001 0.00002 0.00003 -1.16828 D38 3.12042 0.00000 0.00003 -0.00001 0.00002 3.12044 D39 -1.03920 0.00000 0.00002 -0.00004 -0.00002 -1.03922 D40 0.99742 0.00000 -0.00001 0.00001 0.00000 0.99742 D41 -1.08162 0.00001 0.00005 0.00005 0.00011 -1.08151 D42 1.04194 0.00000 0.00004 0.00003 0.00007 1.04202 D43 3.07857 0.00000 0.00001 0.00008 0.00008 3.07865 D44 -0.94625 0.00000 -0.00005 0.00000 -0.00005 -0.94630 D45 -3.09429 0.00000 0.00002 -0.00003 -0.00001 -3.09431 D46 1.09631 0.00000 0.00003 -0.00005 -0.00002 1.09629 D47 -3.10406 0.00000 0.00001 0.00005 0.00006 -3.10400 D48 1.03108 0.00000 0.00007 0.00003 0.00010 1.03118 D49 -1.06150 0.00000 0.00008 0.00001 0.00009 -1.06141 D50 1.08330 0.00000 -0.00003 -0.00002 -0.00005 1.08325 D51 -1.06474 0.00000 0.00004 -0.00004 -0.00001 -1.06475 D52 3.12586 0.00000 0.00005 -0.00006 -0.00001 3.12584 D53 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00001 D54 -2.10971 0.00000 0.00003 -0.00001 0.00002 -2.10969 D55 2.10444 0.00000 0.00004 -0.00005 -0.00001 2.10443 D56 -2.10436 0.00000 -0.00005 0.00002 -0.00003 -2.10439 D57 2.06909 0.00000 -0.00002 0.00002 0.00000 2.06909 D58 0.00005 0.00000 -0.00001 -0.00002 -0.00003 0.00003 D59 2.10979 0.00000 -0.00004 -0.00002 -0.00006 2.10973 D60 0.00005 0.00000 -0.00001 -0.00002 -0.00003 0.00002 D61 -2.06899 0.00000 0.00000 -0.00006 -0.00005 -2.06904 D62 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D63 2.12050 0.00000 -0.00003 0.00000 -0.00003 2.12047 D64 -2.13731 0.00000 -0.00003 0.00011 0.00007 -2.13724 D65 -2.12051 0.00000 0.00004 0.00000 0.00004 -2.12048 D66 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 D67 2.02536 0.00000 0.00000 0.00011 0.00011 2.02547 D68 2.13729 0.00000 0.00004 -0.00010 -0.00006 2.13723 D69 -2.02539 0.00000 0.00001 -0.00010 -0.00009 -2.02548 D70 -0.00002 0.00000 0.00001 0.00001 0.00001 -0.00001 D71 1.86417 0.00001 0.00030 0.00014 0.00044 1.86461 D72 -2.30600 0.00001 0.00028 0.00010 0.00038 -2.30561 D73 -0.22449 0.00000 0.00024 0.00015 0.00039 -0.22409 D74 -1.86415 -0.00001 -0.00030 -0.00015 -0.00045 -1.86460 D75 0.22452 0.00000 -0.00025 -0.00016 -0.00041 0.22410 D76 2.30603 -0.00001 -0.00029 -0.00011 -0.00040 2.30563 D77 0.37484 -0.00001 -0.00042 -0.00027 -0.00068 0.37415 D78 2.43386 0.00001 -0.00034 -0.00007 -0.00042 2.43344 D79 -1.73778 0.00000 -0.00029 -0.00028 -0.00057 -1.73834 D80 -0.37485 0.00001 0.00042 0.00027 0.00069 -0.37416 D81 -2.43388 -0.00001 0.00035 0.00008 0.00043 -2.43345 D82 1.73776 0.00000 0.00029 0.00028 0.00058 1.73834 Item Value Threshold Converged? Maximum Force 0.000066 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001182 0.001800 YES RMS Displacement 0.000144 0.001200 YES Predicted change in Energy=-4.955326D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3387 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0866 -DE/DX = 0.0 ! ! R3 R(1,5) 1.511 -DE/DX = 0.0 ! ! R4 R(2,4) 1.0866 -DE/DX = 0.0 ! ! R5 R(2,7) 1.511 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0939 -DE/DX = 0.0 ! ! R7 R(5,9) 1.5573 -DE/DX = 0.0 ! ! R8 R(5,15) 1.5493 -DE/DX = 0.0 ! ! R9 R(7,8) 1.0939 -DE/DX = 0.0 ! ! R10 R(7,12) 1.5573 -DE/DX = 0.0 ! ! R11 R(7,17) 1.5493 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0941 -DE/DX = 0.0 ! ! R13 R(9,11) 1.0974 -DE/DX = 0.0 ! ! R14 R(9,12) 1.556 -DE/DX = 0.0 ! ! R15 R(12,13) 1.0974 -DE/DX = 0.0 ! ! R16 R(12,14) 1.0941 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0971 -DE/DX = 0.0 ! ! R18 R(15,17) 1.5538 -DE/DX = -0.0001 ! ! R19 R(15,19) 1.425 -DE/DX = 0.0001 ! ! R20 R(17,18) 1.0971 -DE/DX = 0.0 ! ! R21 R(17,20) 1.425 -DE/DX = 0.0001 ! ! R22 R(19,21) 1.4135 -DE/DX = 0.0 ! ! R23 R(20,21) 1.4135 -DE/DX = 0.0 ! ! R24 R(21,22) 1.0968 -DE/DX = 0.0 ! ! R25 R(21,23) 1.0997 -DE/DX = 0.0 ! ! A1 A(2,1,3) 124.0472 -DE/DX = 0.0 ! ! A2 A(2,1,5) 114.4405 -DE/DX = 0.0 ! ! A3 A(3,1,5) 121.5123 -DE/DX = 0.0 ! ! A4 A(1,2,4) 124.0472 -DE/DX = 0.0 ! ! A5 A(1,2,7) 114.4404 -DE/DX = 0.0 ! ! A6 A(4,2,7) 121.5123 -DE/DX = 0.0 ! ! A7 A(1,5,6) 112.5824 -DE/DX = 0.0 ! ! A8 A(1,5,9) 108.2594 -DE/DX = 0.0 ! ! A9 A(1,5,15) 108.8344 -DE/DX = 0.0 ! ! A10 A(6,5,9) 111.0692 -DE/DX = 0.0 ! ! A11 A(6,5,15) 109.7825 -DE/DX = 0.0 ! ! A12 A(9,5,15) 106.0772 -DE/DX = 0.0 ! ! A13 A(2,7,8) 112.5826 -DE/DX = 0.0 ! ! A14 A(2,7,12) 108.2601 -DE/DX = 0.0 ! ! A15 A(2,7,17) 108.8346 -DE/DX = 0.0 ! ! A16 A(8,7,12) 111.0689 -DE/DX = 0.0 ! ! A17 A(8,7,17) 109.7827 -DE/DX = 0.0 ! ! A18 A(12,7,17) 106.0762 -DE/DX = 0.0 ! ! A19 A(5,9,10) 109.2235 -DE/DX = 0.0 ! ! A20 A(5,9,11) 109.539 -DE/DX = 0.0 ! ! A21 A(5,9,12) 109.3727 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.8329 -DE/DX = 0.0 ! ! A23 A(10,9,12) 110.9799 -DE/DX = 0.0 ! ! A24 A(11,9,12) 110.8462 -DE/DX = 0.0 ! ! A25 A(7,12,9) 109.3728 -DE/DX = 0.0 ! ! A26 A(7,12,13) 109.5379 -DE/DX = 0.0 ! ! A27 A(7,12,14) 109.2244 -DE/DX = 0.0 ! ! A28 A(9,12,13) 110.8462 -DE/DX = 0.0 ! ! A29 A(9,12,14) 110.9801 -DE/DX = 0.0 ! ! A30 A(13,12,14) 106.8327 -DE/DX = 0.0 ! ! A31 A(5,15,16) 109.3558 -DE/DX = 0.0 ! ! A32 A(5,15,17) 109.5189 -DE/DX = 0.0 ! ! A33 A(5,15,19) 113.7501 -DE/DX = 0.0 ! ! A34 A(16,15,17) 111.9964 -DE/DX = 0.0 ! ! A35 A(16,15,19) 107.2746 -DE/DX = 0.0 ! ! A36 A(17,15,19) 104.9215 -DE/DX = 0.0 ! ! A37 A(7,17,15) 109.5187 -DE/DX = 0.0 ! ! A38 A(7,17,18) 109.3553 -DE/DX = 0.0 ! ! A39 A(7,17,20) 113.7509 -DE/DX = 0.0 ! ! A40 A(15,17,18) 111.9965 -DE/DX = 0.0 ! ! A41 A(15,17,20) 104.9214 -DE/DX = 0.0 ! ! A42 A(18,17,20) 107.2743 -DE/DX = 0.0 ! ! A43 A(15,19,21) 108.7575 -DE/DX = 0.0 ! ! A44 A(17,20,21) 108.7576 -DE/DX = 0.0 ! ! A45 A(19,21,20) 108.0349 -DE/DX = 0.0 ! ! A46 A(19,21,22) 108.8077 -DE/DX = 0.0 ! ! A47 A(19,21,23) 110.5274 -DE/DX = 0.0 ! ! A48 A(20,21,22) 108.8075 -DE/DX = 0.0 ! ! A49 A(20,21,23) 110.5277 -DE/DX = 0.0 ! ! A50 A(22,21,23) 110.0783 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) -0.0001 -DE/DX = 0.0 ! ! D2 D(3,1,2,7) -179.9497 -DE/DX = 0.0 ! ! D3 D(5,1,2,4) 179.9498 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 0.0002 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) -179.0751 -DE/DX = 0.0 ! ! D6 D(2,1,5,9) 57.7491 -DE/DX = 0.0 ! ! D7 D(2,1,5,15) -57.1267 -DE/DX = 0.0 ! ! D8 D(3,1,5,6) 0.8763 -DE/DX = 0.0 ! ! D9 D(3,1,5,9) -122.2996 -DE/DX = 0.0 ! ! D10 D(3,1,5,15) 122.8246 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) 179.0752 -DE/DX = 0.0 ! ! D12 D(1,2,7,12) -57.7487 -DE/DX = 0.0 ! ! D13 D(1,2,7,17) 57.1264 -DE/DX = 0.0 ! ! D14 D(4,2,7,8) -0.8758 -DE/DX = 0.0 ! ! D15 D(4,2,7,12) 122.3003 -DE/DX = 0.0 ! ! D16 D(4,2,7,17) -122.8247 -DE/DX = 0.0 ! ! D17 D(1,5,9,10) 66.9361 -DE/DX = 0.0 ! ! D18 D(1,5,9,11) -176.3736 -DE/DX = 0.0 ! ! D19 D(1,5,9,12) -54.7019 -DE/DX = 0.0 ! ! D20 D(6,5,9,10) -57.1509 -DE/DX = 0.0 ! ! D21 D(6,5,9,11) 59.5394 -DE/DX = 0.0 ! ! D22 D(6,5,9,12) -178.7888 -DE/DX = 0.0 ! ! D23 D(15,5,9,10) -176.3924 -DE/DX = 0.0 ! ! D24 D(15,5,9,11) -59.7021 -DE/DX = 0.0 ! ! D25 D(15,5,9,12) 61.9697 -DE/DX = 0.0 ! ! D26 D(1,5,15,16) 177.2904 -DE/DX = 0.0 ! ! D27 D(1,5,15,17) 54.2166 -DE/DX = 0.0 ! ! D28 D(1,5,15,19) -62.8132 -DE/DX = 0.0 ! ! D29 D(6,5,15,16) -59.0767 -DE/DX = 0.0 ! ! D30 D(6,5,15,17) 177.8494 -DE/DX = 0.0 ! ! D31 D(6,5,15,19) 60.8196 -DE/DX = 0.0 ! ! D32 D(9,5,15,16) 61.0061 -DE/DX = 0.0 ! ! D33 D(9,5,15,17) -62.0677 -DE/DX = 0.0 ! ! D34 D(9,5,15,19) -179.0975 -DE/DX = 0.0 ! ! D35 D(2,7,12,9) 54.6994 -DE/DX = 0.0 ! ! D36 D(2,7,12,13) 176.3706 -DE/DX = 0.0 ! ! D37 D(2,7,12,14) -66.9393 -DE/DX = 0.0 ! ! D38 D(8,7,12,9) 178.7869 -DE/DX = 0.0 ! ! D39 D(8,7,12,13) -59.5419 -DE/DX = 0.0 ! ! D40 D(8,7,12,14) 57.1481 -DE/DX = 0.0 ! ! D41 D(17,7,12,9) -61.9722 -DE/DX = 0.0 ! ! D42 D(17,7,12,13) 59.699 -DE/DX = 0.0 ! ! D43 D(17,7,12,14) 176.389 -DE/DX = 0.0 ! ! D44 D(2,7,17,15) -54.2164 -DE/DX = 0.0 ! ! D45 D(2,7,17,18) -177.29 -DE/DX = 0.0 ! ! D46 D(2,7,17,20) 62.8137 -DE/DX = 0.0 ! ! D47 D(8,7,17,15) -177.8496 -DE/DX = 0.0 ! ! D48 D(8,7,17,18) 59.0767 -DE/DX = 0.0 ! ! D49 D(8,7,17,20) -60.8196 -DE/DX = 0.0 ! ! D50 D(12,7,17,15) 62.0683 -DE/DX = 0.0 ! ! D51 D(12,7,17,18) -61.0054 -DE/DX = 0.0 ! ! D52 D(12,7,17,20) 179.0984 -DE/DX = 0.0 ! ! D53 D(5,9,12,7) 0.0017 -DE/DX = 0.0 ! ! D54 D(5,9,12,13) -120.8774 -DE/DX = 0.0 ! ! D55 D(5,9,12,14) 120.5754 -DE/DX = 0.0 ! ! D56 D(10,9,12,7) -120.5708 -DE/DX = 0.0 ! ! D57 D(10,9,12,13) 118.5502 -DE/DX = 0.0 ! ! D58 D(10,9,12,14) 0.003 -DE/DX = 0.0 ! ! D59 D(11,9,12,7) 120.8819 -DE/DX = 0.0 ! ! D60 D(11,9,12,13) 0.0029 -DE/DX = 0.0 ! ! D61 D(11,9,12,14) -118.5443 -DE/DX = 0.0 ! ! D62 D(5,15,17,7) -0.0002 -DE/DX = 0.0 ! ! D63 D(5,15,17,18) 121.4957 -DE/DX = 0.0 ! ! D64 D(5,15,17,20) -122.4591 -DE/DX = 0.0 ! ! D65 D(16,15,17,7) -121.4966 -DE/DX = 0.0 ! ! D66 D(16,15,17,18) -0.0007 -DE/DX = 0.0 ! ! D67 D(16,15,17,20) 116.0445 -DE/DX = 0.0 ! ! D68 D(19,15,17,7) 122.4578 -DE/DX = 0.0 ! ! D69 D(19,15,17,18) -116.0463 -DE/DX = 0.0 ! ! D70 D(19,15,17,20) -0.0011 -DE/DX = 0.0 ! ! D71 D(5,15,19,21) 106.8093 -DE/DX = 0.0 ! ! D72 D(16,15,19,21) -132.1238 -DE/DX = 0.0 ! ! D73 D(17,15,19,21) -12.8621 -DE/DX = 0.0 ! ! D74 D(7,17,20,21) -106.8078 -DE/DX = 0.0 ! ! D75 D(15,17,20,21) 12.8639 -DE/DX = 0.0 ! ! D76 D(18,17,20,21) 132.1256 -DE/DX = 0.0 ! ! D77 D(15,19,21,20) 21.4766 -DE/DX = 0.0 ! ! D78 D(15,19,21,22) 139.45 -DE/DX = 0.0 ! ! D79 D(15,19,21,23) -99.5673 -DE/DX = 0.0 ! ! D80 D(17,20,21,19) -21.4773 -DE/DX = 0.0 ! ! D81 D(17,20,21,22) -139.4509 -DE/DX = 0.0 ! ! D82 D(17,20,21,23) 99.5663 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.119946 1.719350 -0.017315 2 6 0 -0.120099 3.058099 -0.016936 3 1 0 -0.050287 1.111223 -0.915167 4 1 0 -0.050576 3.666750 -0.914443 5 6 0 -0.224999 1.093768 1.354108 6 1 0 -0.205911 0.000531 1.319733 7 6 0 -0.225289 3.682878 1.354840 8 1 0 -0.206453 4.776138 1.321088 9 6 0 -1.530995 1.609994 2.027136 10 1 0 -2.395730 1.218320 1.483113 11 1 0 -1.595726 1.219143 3.050581 12 6 0 -1.531158 3.165973 2.027600 13 1 0 -1.595918 3.556201 3.051281 14 1 0 -2.396001 3.557793 1.483855 15 6 0 0.942934 1.611303 2.230734 16 1 0 0.847452 1.200103 3.243320 17 6 0 0.942760 3.165108 2.231177 18 1 0 0.847173 3.575712 3.243995 19 8 0 2.231371 1.244661 1.744894 20 8 0 2.231124 3.532312 1.745570 21 6 0 2.851512 2.388718 1.192954 22 1 0 3.910703 2.388751 1.477547 23 1 0 2.754922 2.389028 0.097459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338749 0.000000 3 H 1.086650 2.145231 0.000000 4 H 2.145231 1.086650 2.555527 0.000000 5 C 1.511023 2.397783 2.276057 3.434673 0.000000 6 H 2.179317 3.338078 2.500526 4.296141 1.093943 7 C 2.397780 1.511020 3.434671 2.276055 2.589111 8 H 3.338077 2.179317 4.296140 2.500527 3.682565 9 C 2.486523 2.875042 3.331429 3.882624 1.557268 10 H 2.771553 3.288378 3.356236 4.152448 2.178124 11 H 3.440947 3.868966 4.257603 4.909142 2.184636 12 C 2.875050 2.486534 3.882634 3.331443 2.540409 13 H 3.868953 3.440945 4.909134 4.257613 3.289893 14 H 3.288436 2.771606 4.152515 3.356296 3.286564 15 C 2.488998 2.876678 3.336653 3.886395 1.549317 16 H 3.440526 3.875252 4.255214 4.917092 2.174990 17 C 2.876678 2.489002 3.886394 3.336658 2.534436 18 H 3.875247 3.440525 4.917089 4.255214 3.298678 19 O 2.976475 3.452827 3.507091 4.259797 2.491835 20 O 3.452843 2.976500 4.259815 3.507121 3.483143 21 C 3.277556 3.277557 3.807440 3.807441 3.341825 22 H 4.350729 4.350732 4.800687 4.800691 4.335465 23 H 2.954067 2.954063 3.244594 3.244586 3.483791 6 7 8 9 10 6 H 0.000000 7 C 3.682565 0.000000 8 H 4.775607 1.093943 0.000000 9 C 2.201508 2.540413 3.503910 0.000000 10 H 2.510977 3.286535 4.180581 1.094137 0.000000 11 H 2.532279 3.289928 4.192068 1.097449 1.759819 12 C 3.503909 1.557270 2.201507 1.555979 2.199387 13 H 4.192036 2.184624 2.532277 2.200184 2.926523 14 H 4.180615 2.178137 2.510972 2.199389 2.339473 15 C 2.178153 2.534435 3.487797 2.482293 3.443842 16 H 2.499747 3.298683 4.194487 2.702614 3.690106 17 C 3.487796 1.549320 2.178157 2.929074 3.936381 18 H 4.194483 2.174987 2.499745 3.316697 4.378861 19 O 2.769290 3.483135 4.312068 3.790584 4.634575 20 O 4.312070 2.491848 2.769308 4.234162 5.179886 21 C 3.881668 3.341821 3.881668 4.528647 5.384011 22 H 4.761828 4.335465 4.761835 5.524545 6.414128 23 H 3.995673 3.483779 3.995660 4.764414 5.460752 11 12 13 14 15 11 H 0.000000 12 C 2.200183 0.000000 13 H 2.337058 1.097449 0.000000 14 H 2.926492 1.094137 1.759818 0.000000 15 C 2.696429 2.929060 3.301772 3.936387 0.000000 16 H 2.450842 3.316686 3.399726 4.378859 1.097057 17 C 3.301835 2.482280 2.696370 3.443838 1.553806 18 H 3.399791 2.702584 2.450758 3.690067 2.212413 19 O 4.043778 4.234146 4.658112 5.179894 1.424970 20 O 4.658174 3.790582 4.043724 4.634591 2.363281 21 C 4.959497 4.528637 4.959439 5.384028 2.307387 22 H 5.844928 5.524535 5.844866 6.414142 3.159015 23 H 5.386808 4.764406 5.386758 5.460780 2.904999 16 17 18 19 20 16 H 0.000000 17 C 2.212412 0.000000 18 H 2.375609 1.097056 0.000000 19 O 2.040221 2.363283 3.097920 0.000000 20 O 3.097904 1.424968 2.040216 2.287651 0.000000 21 C 3.103719 2.307385 3.103724 1.413535 1.413532 22 H 3.730195 3.159015 3.730206 2.049530 2.049526 23 H 3.866320 2.904993 3.866318 2.073095 2.073097 21 22 23 21 C 0.000000 22 H 1.096758 0.000000 23 H 1.099744 1.800131 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.632219 0.669399 1.479889 2 6 0 -0.632218 -0.669350 1.479914 3 1 0 -0.566532 1.277804 2.377851 4 1 0 -0.566529 -1.277723 2.377898 5 6 0 -0.731379 1.294555 0.107834 6 1 0 -0.712564 2.387804 0.141961 7 6 0 -0.731372 -1.294555 0.107882 8 1 0 -0.712558 -2.387803 0.142046 9 6 0 -2.034378 0.777976 -0.570711 10 1 0 -2.901514 1.169715 -0.030571 11 1 0 -2.094702 1.168511 -1.594546 12 6 0 -2.034362 -0.778003 -0.570705 13 1 0 -2.094627 -1.168547 -1.594540 14 1 0 -2.901517 -1.169758 -0.030607 15 6 0 0.440413 0.776890 -0.763550 16 1 0 0.349288 1.187774 -1.776667 17 6 0 0.440418 -0.776915 -0.763525 18 1 0 0.349282 -1.187836 -1.776625 19 8 0 1.726685 1.143826 -0.272224 20 8 0 1.726700 -1.143825 -0.272210 21 6 0 2.344550 0.000007 0.282753 22 1 0 3.404968 0.000010 0.002768 23 1 0 2.243198 0.000016 1.377817 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0406878 1.1622973 1.0592405 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14800 -19.14800 -10.27034 -10.23773 -10.23754 Alpha occ. eigenvalues -- -10.19232 -10.19229 -10.18888 -10.18870 -10.18219 Alpha occ. eigenvalues -- -10.18134 -1.07900 -0.98864 -0.86326 -0.75195 Alpha occ. eigenvalues -- -0.75089 -0.74210 -0.63941 -0.61384 -0.59422 Alpha occ. eigenvalues -- -0.59284 -0.52868 -0.49917 -0.49711 -0.48278 Alpha occ. eigenvalues -- -0.46344 -0.43817 -0.42541 -0.41012 -0.40008 Alpha occ. eigenvalues -- -0.39243 -0.38053 -0.37714 -0.34871 -0.34494 Alpha occ. eigenvalues -- -0.32557 -0.30906 -0.30232 -0.26194 -0.25765 Alpha occ. eigenvalues -- -0.23218 Alpha virt. eigenvalues -- 0.01747 0.07617 0.09739 0.11676 0.12680 Alpha virt. eigenvalues -- 0.13942 0.14529 0.14550 0.16194 0.16358 Alpha virt. eigenvalues -- 0.16520 0.18413 0.18544 0.19513 0.20679 Alpha virt. eigenvalues -- 0.21161 0.22474 0.22840 0.23840 0.23983 Alpha virt. eigenvalues -- 0.25682 0.28436 0.31690 0.34493 0.41231 Alpha virt. eigenvalues -- 0.41458 0.48269 0.50701 0.52716 0.53560 Alpha virt. eigenvalues -- 0.54080 0.55994 0.56469 0.58144 0.59631 Alpha virt. eigenvalues -- 0.60763 0.61680 0.63709 0.63901 0.65524 Alpha virt. eigenvalues -- 0.68625 0.68655 0.70833 0.73029 0.75259 Alpha virt. eigenvalues -- 0.79419 0.80298 0.81774 0.82567 0.83885 Alpha virt. eigenvalues -- 0.84188 0.85425 0.85602 0.85728 0.87661 Alpha virt. eigenvalues -- 0.88861 0.88950 0.89936 0.91902 0.93155 Alpha virt. eigenvalues -- 0.94839 0.96236 0.96405 0.97722 1.00864 Alpha virt. eigenvalues -- 1.07007 1.10732 1.10840 1.14720 1.17860 Alpha virt. eigenvalues -- 1.19558 1.21593 1.27200 1.28479 1.30088 Alpha virt. eigenvalues -- 1.38527 1.39304 1.47963 1.49597 1.50325 Alpha virt. eigenvalues -- 1.56646 1.61879 1.63617 1.68134 1.70706 Alpha virt. eigenvalues -- 1.70786 1.71253 1.74657 1.74988 1.76173 Alpha virt. eigenvalues -- 1.79894 1.83462 1.85149 1.86530 1.87803 Alpha virt. eigenvalues -- 1.92831 1.95743 1.95929 1.99932 2.01307 Alpha virt. eigenvalues -- 2.02660 2.04321 2.04576 2.05992 2.11050 Alpha virt. eigenvalues -- 2.11796 2.13719 2.21859 2.22234 2.24537 Alpha virt. eigenvalues -- 2.25094 2.28206 2.28517 2.31064 2.36417 Alpha virt. eigenvalues -- 2.41737 2.42058 2.44679 2.45427 2.48378 Alpha virt. eigenvalues -- 2.49438 2.54686 2.58989 2.63036 2.66728 Alpha virt. eigenvalues -- 2.67462 2.69678 2.69986 2.70300 2.74316 Alpha virt. eigenvalues -- 2.81971 2.84354 2.87859 2.88833 2.93728 Alpha virt. eigenvalues -- 2.97039 3.14581 4.02867 4.18226 4.20414 Alpha virt. eigenvalues -- 4.27530 4.29375 4.41846 4.42206 4.56475 Alpha virt. eigenvalues -- 4.57010 4.72382 4.98117 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.941700 0.664726 0.367828 -0.047095 0.360504 -0.036686 2 C 0.664726 4.941694 -0.047095 0.367828 -0.045470 0.006232 3 H 0.367828 -0.047095 0.592201 -0.006758 -0.042708 -0.005661 4 H -0.047095 0.367828 -0.006758 0.592201 0.005446 -0.000137 5 C 0.360504 -0.045470 -0.042708 0.005446 5.082383 0.369219 6 H -0.036686 0.006232 -0.005661 -0.000137 0.369219 0.606830 7 C -0.045469 0.360506 0.005446 -0.042708 0.008009 0.000148 8 H 0.006232 -0.036686 -0.000137 -0.005661 0.000148 0.000001 9 C -0.029883 -0.030770 0.003026 -0.000116 0.327552 -0.036562 10 H -0.004543 0.002201 0.000506 -0.000009 -0.025573 -0.002562 11 H 0.005205 0.000968 -0.000170 0.000018 -0.036318 -0.001859 12 C -0.030771 -0.029883 -0.000116 0.003026 -0.043913 0.005288 13 H 0.000968 0.005205 0.000018 -0.000170 0.001133 -0.000157 14 H 0.002201 -0.004543 -0.000009 0.000506 0.001518 -0.000133 15 C -0.026687 -0.028431 0.002309 0.000063 0.343219 -0.037270 16 H 0.005960 0.000872 -0.000173 0.000019 -0.064674 -0.003932 17 C -0.028432 -0.026687 0.000063 0.002309 -0.048106 0.005480 18 H 0.000872 0.005960 0.000019 -0.000173 0.002838 -0.000193 19 O 0.005344 -0.000935 0.000132 -0.000027 -0.049862 0.000432 20 O -0.000935 0.005344 -0.000027 0.000132 0.000024 -0.000065 21 C 0.001171 0.001171 -0.000082 -0.000082 0.000408 -0.000365 22 H 0.000368 0.000368 -0.000003 -0.000003 -0.000444 -0.000004 23 H 0.001422 0.001422 0.000313 0.000313 0.002649 0.000090 7 8 9 10 11 12 1 C -0.045469 0.006232 -0.029883 -0.004543 0.005205 -0.030771 2 C 0.360506 -0.036686 -0.030770 0.002201 0.000968 -0.029883 3 H 0.005446 -0.000137 0.003026 0.000506 -0.000170 -0.000116 4 H -0.042708 -0.005661 -0.000116 -0.000009 0.000018 0.003026 5 C 0.008009 0.000148 0.327552 -0.025573 -0.036318 -0.043913 6 H 0.000148 0.000001 -0.036562 -0.002562 -0.001859 0.005288 7 C 5.082384 0.369219 -0.043914 0.001518 0.001133 0.327552 8 H 0.369219 0.606830 0.005288 -0.000133 -0.000157 -0.036562 9 C -0.043914 0.005288 5.111679 0.367223 0.360620 0.351543 10 H 0.001518 -0.000133 0.367223 0.583398 -0.036783 -0.030269 11 H 0.001133 -0.000157 0.360620 -0.036783 0.605967 -0.032473 12 C 0.327552 -0.036562 0.351543 -0.030269 -0.032473 5.111682 13 H -0.036320 -0.001858 -0.032473 0.004279 -0.008683 0.360620 14 H -0.025571 -0.002562 -0.030269 -0.009863 0.004279 0.367223 15 C -0.048107 0.005480 -0.033794 0.003783 -0.005205 -0.016249 16 H 0.002838 -0.000193 0.000160 -0.000230 0.006535 0.000491 17 C 0.343219 -0.037270 -0.016249 0.000220 0.001435 -0.033795 18 H -0.064674 -0.003932 0.000491 0.000020 -0.000441 0.000159 19 O 0.000023 -0.000065 0.002811 -0.000061 0.000069 0.000215 20 O -0.049861 0.000432 0.000215 0.000001 0.000001 0.002811 21 C 0.000408 -0.000365 -0.000047 0.000002 -0.000008 -0.000047 22 H -0.000444 -0.000004 0.000014 0.000000 0.000000 0.000014 23 H 0.002649 0.000090 -0.000086 0.000001 -0.000003 -0.000086 13 14 15 16 17 18 1 C 0.000968 0.002201 -0.026687 0.005960 -0.028432 0.000872 2 C 0.005205 -0.004543 -0.028431 0.000872 -0.026687 0.005960 3 H 0.000018 -0.000009 0.002309 -0.000173 0.000063 0.000019 4 H -0.000170 0.000506 0.000063 0.000019 0.002309 -0.000173 5 C 0.001133 0.001518 0.343219 -0.064674 -0.048106 0.002838 6 H -0.000157 -0.000133 -0.037270 -0.003932 0.005480 -0.000193 7 C -0.036320 -0.025571 -0.048107 0.002838 0.343219 -0.064674 8 H -0.001858 -0.002562 0.005480 -0.000193 -0.037270 -0.003932 9 C -0.032473 -0.030269 -0.033794 0.000160 -0.016249 0.000491 10 H 0.004279 -0.009863 0.003783 -0.000230 0.000220 0.000020 11 H -0.008683 0.004279 -0.005205 0.006535 0.001435 -0.000441 12 C 0.360620 0.367223 -0.016249 0.000491 -0.033795 0.000159 13 H 0.605969 -0.036783 0.001435 -0.000441 -0.005206 0.006536 14 H -0.036783 0.583397 0.000220 0.000020 0.003783 -0.000230 15 C 0.001435 0.000220 4.892630 0.365725 0.331143 -0.034798 16 H -0.000441 0.000020 0.365725 0.627301 -0.034798 -0.005568 17 C -0.005206 0.003783 0.331143 -0.034798 4.892628 0.365726 18 H 0.006536 -0.000230 -0.034798 -0.005568 0.365726 0.627300 19 O 0.000001 0.000001 0.246286 -0.041649 -0.036360 0.002296 20 O 0.000069 -0.000061 -0.036361 0.002296 0.246287 -0.041649 21 C -0.000008 0.000002 -0.059601 0.006308 -0.059601 0.006309 22 H 0.000000 0.000000 0.003252 0.000260 0.003252 0.000260 23 H -0.000003 0.000001 0.001235 -0.000527 0.001235 -0.000527 19 20 21 22 23 1 C 0.005344 -0.000935 0.001171 0.000368 0.001422 2 C -0.000935 0.005344 0.001171 0.000368 0.001422 3 H 0.000132 -0.000027 -0.000082 -0.000003 0.000313 4 H -0.000027 0.000132 -0.000082 -0.000003 0.000313 5 C -0.049862 0.000024 0.000408 -0.000444 0.002649 6 H 0.000432 -0.000065 -0.000365 -0.000004 0.000090 7 C 0.000023 -0.049861 0.000408 -0.000444 0.002649 8 H -0.000065 0.000432 -0.000365 -0.000004 0.000090 9 C 0.002811 0.000215 -0.000047 0.000014 -0.000086 10 H -0.000061 0.000001 0.000002 0.000000 0.000001 11 H 0.000069 0.000001 -0.000008 0.000000 -0.000003 12 C 0.000215 0.002811 -0.000047 0.000014 -0.000086 13 H 0.000001 0.000069 -0.000008 0.000000 -0.000003 14 H 0.000001 -0.000061 0.000002 0.000000 0.000001 15 C 0.246286 -0.036361 -0.059601 0.003252 0.001235 16 H -0.041649 0.002296 0.006308 0.000260 -0.000527 17 C -0.036360 0.246287 -0.059601 0.003252 0.001235 18 H 0.002296 -0.041649 0.006309 0.000260 -0.000527 19 O 8.247640 -0.048661 0.264797 -0.034085 -0.049626 20 O -0.048661 8.247636 0.264798 -0.034085 -0.049625 21 C 0.264797 0.264798 4.639604 0.364983 0.358832 22 H -0.034085 -0.034085 0.364983 0.627352 -0.069858 23 H -0.049626 -0.049625 0.358832 -0.069858 0.673620 Mulliken charges: 1 1 C -0.113999 2 C -0.113996 3 H 0.131078 4 H 0.131078 5 C -0.147983 6 H 0.131866 7 C -0.147985 8 H 0.131865 9 C -0.276458 10 H 0.146875 11 H 0.135870 12 C -0.276459 13 H 0.135870 14 H 0.146875 15 C 0.129724 16 H 0.133402 17 C 0.129725 18 H 0.133402 19 O -0.508717 20 O -0.508716 21 C 0.211413 22 H 0.138806 23 H 0.126467 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.017079 2 C 0.017082 5 C -0.016118 7 C -0.016119 9 C 0.006287 12 C 0.006285 15 C 0.263125 17 C 0.263127 19 O -0.508717 20 O -0.508716 21 C 0.476685 Electronic spatial extent (au): = 1343.1039 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6754 Y= 0.0000 Z= 0.0881 Tot= 1.6777 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8810 YY= -66.7229 ZZ= -62.1816 XY= 0.0000 XZ= 1.9487 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9525 YY= -1.7944 ZZ= 2.7469 XY= 0.0000 XZ= 1.9487 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 21.3698 YYY= 0.0000 ZZZ= -1.2827 XYY= -6.8157 XXY= 0.0001 XXZ= 3.2841 XZZ= 5.0456 YZZ= 0.0000 YYZ= 1.6155 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -894.7029 YYYY= -445.6099 ZZZZ= -349.6682 XXXY= 0.0007 XXXZ= 5.4138 YYYX= -0.0001 YYYZ= 0.0002 ZZZX= -2.3190 ZZZY= -0.0002 XXYY= -250.0533 XXZZ= -222.8157 YYZZ= -128.5712 XXYZ= 0.0000 YYXZ= -0.8283 ZZXY= -0.0001 N-N= 6.749066137269D+02 E-N=-2.515053757889D+03 KE= 4.960199761055D+02 1|1| IMPERIAL COLLEGE-CHWS-267|FOpt|RB3LYP|6-31G(d)|C9H12O2|ST3515|23- Jan-2018|0||# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid= ultrafine||Title Card Required||0,1|C,-0.1199464252,1.7193499157,-0.01 73149799|C,-0.1200991076,3.0580986799,-0.0169361068|H,-0.0502865343,1. 1112234129,-0.9151665855|H,-0.0505764944,3.6667499008,-0.9144425741|C, -0.2249993425,1.0937675507,1.3541075114|H,-0.2059109304,0.0005314157,1 .3197328342|C,-0.2252894197,3.6828780142,1.354839634|H,-0.206453012,4. 7761379172,1.3210879007|C,-1.5309950997,1.6099938371,2.0271364539|H,-2 .3957295604,1.2183198073,1.4831130575|H,-1.5957255304,1.2191431938,3.0 505814301|C,-1.5311576845,3.1659730475,2.0275995635|H,-1.5959181899,3. 5562008578,3.0512809053|H,-2.3960013077,3.5577928188,1.4838550305|C,0. 9429337503,1.6113025737,2.2307340486|H,0.8474515357,1.2001026207,3.243 3204718|C,0.9427600461,3.1651080673,2.2311769004|H,0.8471731363,3.5757 117304,3.2439950632|O,2.2313713642,1.2446607108,1.7448935803|O,2.23112 39297,3.5323120324,1.7455695561|C,2.8515123717,2.38871806,1.1929535076 |H,3.9107032868,2.3887507742,1.4775465304|H,2.7549222379,2.3890283509, 0.0974592666||Version=EM64W-G09RevD.01|State=1-A|HF=-500.5857096|RMSD= 4.237e-009|RMSF=2.685e-005|Dipole=-0.659005,-0.0000578,-0.037537|Quadr upole=-0.6955164,-1.3340942,2.0296106,0.0004872,-1.4607131,-0.0011592| PG=C01 [X(C9H12O2)]||@ THE BEST WAY TO CONVINCE A FOOL THAT HE IS WRONG IS TO LET HIM HAVE HIS OWN WAY. JOSH BILLINGS Job cpu time: 0 days 0 hours 26 minutes 16.0 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 23 16:59:13 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "H:\Yr 3 TS Comp Lab\Exercise 2\Product Endo B3LYP.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.1199464252,1.7193499157,-0.0173149799 C,0,-0.1200991076,3.0580986799,-0.0169361068 H,0,-0.0502865343,1.1112234129,-0.9151665855 H,0,-0.0505764944,3.6667499008,-0.9144425741 C,0,-0.2249993425,1.0937675507,1.3541075114 H,0,-0.2059109304,0.0005314157,1.3197328342 C,0,-0.2252894197,3.6828780142,1.354839634 H,0,-0.206453012,4.7761379172,1.3210879007 C,0,-1.5309950997,1.6099938371,2.0271364539 H,0,-2.3957295604,1.2183198073,1.4831130575 H,0,-1.5957255304,1.2191431938,3.0505814301 C,0,-1.5311576845,3.1659730475,2.0275995635 H,0,-1.5959181899,3.5562008578,3.0512809053 H,0,-2.3960013077,3.5577928188,1.4838550305 C,0,0.9429337503,1.6113025737,2.2307340486 H,0,0.8474515357,1.2001026207,3.2433204718 C,0,0.9427600461,3.1651080673,2.2311769004 H,0,0.8471731363,3.5757117304,3.2439950632 O,0,2.2313713642,1.2446607108,1.7448935803 O,0,2.2311239297,3.5323120324,1.7455695561 C,0,2.8515123717,2.38871806,1.1929535076 H,0,3.9107032868,2.3887507742,1.4775465304 H,0,2.7549222379,2.3890283509,0.0974592666 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3387 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0866 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.511 calculate D2E/DX2 analytically ! ! R4 R(2,4) 1.0866 calculate D2E/DX2 analytically ! ! R5 R(2,7) 1.511 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.0939 calculate D2E/DX2 analytically ! ! R7 R(5,9) 1.5573 calculate D2E/DX2 analytically ! ! R8 R(5,15) 1.5493 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.0939 calculate D2E/DX2 analytically ! ! R10 R(7,12) 1.5573 calculate D2E/DX2 analytically ! ! R11 R(7,17) 1.5493 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.0941 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.0974 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.556 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.0974 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.0941 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0971 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.5538 calculate D2E/DX2 analytically ! ! R19 R(15,19) 1.425 calculate D2E/DX2 analytically ! ! R20 R(17,18) 1.0971 calculate D2E/DX2 analytically ! ! R21 R(17,20) 1.425 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.4135 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.4135 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.0968 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.0997 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 124.0472 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 114.4405 calculate D2E/DX2 analytically ! ! A3 A(3,1,5) 121.5123 calculate D2E/DX2 analytically ! ! A4 A(1,2,4) 124.0472 calculate D2E/DX2 analytically ! ! A5 A(1,2,7) 114.4404 calculate D2E/DX2 analytically ! ! A6 A(4,2,7) 121.5123 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 112.5824 calculate D2E/DX2 analytically ! ! A8 A(1,5,9) 108.2594 calculate D2E/DX2 analytically ! ! A9 A(1,5,15) 108.8344 calculate D2E/DX2 analytically ! ! A10 A(6,5,9) 111.0692 calculate D2E/DX2 analytically ! ! A11 A(6,5,15) 109.7825 calculate D2E/DX2 analytically ! ! A12 A(9,5,15) 106.0772 calculate D2E/DX2 analytically ! ! A13 A(2,7,8) 112.5826 calculate D2E/DX2 analytically ! ! A14 A(2,7,12) 108.2601 calculate D2E/DX2 analytically ! ! A15 A(2,7,17) 108.8346 calculate D2E/DX2 analytically ! ! A16 A(8,7,12) 111.0689 calculate D2E/DX2 analytically ! ! A17 A(8,7,17) 109.7827 calculate D2E/DX2 analytically ! ! A18 A(12,7,17) 106.0762 calculate D2E/DX2 analytically ! ! A19 A(5,9,10) 109.2235 calculate D2E/DX2 analytically ! ! A20 A(5,9,11) 109.539 calculate D2E/DX2 analytically ! ! A21 A(5,9,12) 109.3727 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 106.8329 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 110.9799 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 110.8462 calculate D2E/DX2 analytically ! ! A25 A(7,12,9) 109.3728 calculate D2E/DX2 analytically ! ! A26 A(7,12,13) 109.5379 calculate D2E/DX2 analytically ! ! A27 A(7,12,14) 109.2244 calculate D2E/DX2 analytically ! ! A28 A(9,12,13) 110.8462 calculate D2E/DX2 analytically ! ! A29 A(9,12,14) 110.9801 calculate D2E/DX2 analytically ! ! A30 A(13,12,14) 106.8327 calculate D2E/DX2 analytically ! ! A31 A(5,15,16) 109.3558 calculate D2E/DX2 analytically ! ! A32 A(5,15,17) 109.5189 calculate D2E/DX2 analytically ! ! A33 A(5,15,19) 113.7501 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 111.9964 calculate D2E/DX2 analytically ! ! A35 A(16,15,19) 107.2746 calculate D2E/DX2 analytically ! ! A36 A(17,15,19) 104.9215 calculate D2E/DX2 analytically ! ! A37 A(7,17,15) 109.5187 calculate D2E/DX2 analytically ! ! A38 A(7,17,18) 109.3553 calculate D2E/DX2 analytically ! ! A39 A(7,17,20) 113.7509 calculate D2E/DX2 analytically ! ! A40 A(15,17,18) 111.9965 calculate D2E/DX2 analytically ! ! A41 A(15,17,20) 104.9214 calculate D2E/DX2 analytically ! ! A42 A(18,17,20) 107.2743 calculate D2E/DX2 analytically ! ! A43 A(15,19,21) 108.7575 calculate D2E/DX2 analytically ! ! A44 A(17,20,21) 108.7576 calculate D2E/DX2 analytically ! ! A45 A(19,21,20) 108.0349 calculate D2E/DX2 analytically ! ! A46 A(19,21,22) 108.8077 calculate D2E/DX2 analytically ! ! A47 A(19,21,23) 110.5274 calculate D2E/DX2 analytically ! ! A48 A(20,21,22) 108.8075 calculate D2E/DX2 analytically ! ! A49 A(20,21,23) 110.5277 calculate D2E/DX2 analytically ! ! A50 A(22,21,23) 110.0783 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,4) -0.0001 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,7) -179.9497 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,4) 179.9498 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 0.0002 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,6) -179.0751 calculate D2E/DX2 analytically ! ! D6 D(2,1,5,9) 57.7491 calculate D2E/DX2 analytically ! ! D7 D(2,1,5,15) -57.1267 calculate D2E/DX2 analytically ! ! D8 D(3,1,5,6) 0.8763 calculate D2E/DX2 analytically ! ! D9 D(3,1,5,9) -122.2996 calculate D2E/DX2 analytically ! ! D10 D(3,1,5,15) 122.8246 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) 179.0752 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,12) -57.7487 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,17) 57.1264 calculate D2E/DX2 analytically ! ! D14 D(4,2,7,8) -0.8758 calculate D2E/DX2 analytically ! ! D15 D(4,2,7,12) 122.3003 calculate D2E/DX2 analytically ! ! D16 D(4,2,7,17) -122.8247 calculate D2E/DX2 analytically ! ! D17 D(1,5,9,10) 66.9361 calculate D2E/DX2 analytically ! ! D18 D(1,5,9,11) -176.3736 calculate D2E/DX2 analytically ! ! D19 D(1,5,9,12) -54.7019 calculate D2E/DX2 analytically ! ! D20 D(6,5,9,10) -57.1509 calculate D2E/DX2 analytically ! ! D21 D(6,5,9,11) 59.5394 calculate D2E/DX2 analytically ! ! D22 D(6,5,9,12) -178.7888 calculate D2E/DX2 analytically ! ! D23 D(15,5,9,10) -176.3924 calculate D2E/DX2 analytically ! ! D24 D(15,5,9,11) -59.7021 calculate D2E/DX2 analytically ! ! D25 D(15,5,9,12) 61.9697 calculate D2E/DX2 analytically ! ! D26 D(1,5,15,16) 177.2904 calculate D2E/DX2 analytically ! ! D27 D(1,5,15,17) 54.2166 calculate D2E/DX2 analytically ! ! D28 D(1,5,15,19) -62.8132 calculate D2E/DX2 analytically ! ! D29 D(6,5,15,16) -59.0767 calculate D2E/DX2 analytically ! ! D30 D(6,5,15,17) 177.8494 calculate D2E/DX2 analytically ! ! D31 D(6,5,15,19) 60.8196 calculate D2E/DX2 analytically ! ! D32 D(9,5,15,16) 61.0061 calculate D2E/DX2 analytically ! ! D33 D(9,5,15,17) -62.0677 calculate D2E/DX2 analytically ! ! D34 D(9,5,15,19) -179.0975 calculate D2E/DX2 analytically ! ! D35 D(2,7,12,9) 54.6994 calculate D2E/DX2 analytically ! ! D36 D(2,7,12,13) 176.3706 calculate D2E/DX2 analytically ! ! D37 D(2,7,12,14) -66.9393 calculate D2E/DX2 analytically ! ! D38 D(8,7,12,9) 178.7869 calculate D2E/DX2 analytically ! ! D39 D(8,7,12,13) -59.5419 calculate D2E/DX2 analytically ! ! D40 D(8,7,12,14) 57.1481 calculate D2E/DX2 analytically ! ! D41 D(17,7,12,9) -61.9722 calculate D2E/DX2 analytically ! ! D42 D(17,7,12,13) 59.699 calculate D2E/DX2 analytically ! ! D43 D(17,7,12,14) 176.389 calculate D2E/DX2 analytically ! ! D44 D(2,7,17,15) -54.2164 calculate D2E/DX2 analytically ! ! D45 D(2,7,17,18) -177.29 calculate D2E/DX2 analytically ! ! D46 D(2,7,17,20) 62.8137 calculate D2E/DX2 analytically ! ! D47 D(8,7,17,15) -177.8496 calculate D2E/DX2 analytically ! ! D48 D(8,7,17,18) 59.0767 calculate D2E/DX2 analytically ! ! D49 D(8,7,17,20) -60.8196 calculate D2E/DX2 analytically ! ! D50 D(12,7,17,15) 62.0683 calculate D2E/DX2 analytically ! ! D51 D(12,7,17,18) -61.0054 calculate D2E/DX2 analytically ! ! D52 D(12,7,17,20) 179.0984 calculate D2E/DX2 analytically ! ! D53 D(5,9,12,7) 0.0017 calculate D2E/DX2 analytically ! ! D54 D(5,9,12,13) -120.8774 calculate D2E/DX2 analytically ! ! D55 D(5,9,12,14) 120.5754 calculate D2E/DX2 analytically ! ! D56 D(10,9,12,7) -120.5708 calculate D2E/DX2 analytically ! ! D57 D(10,9,12,13) 118.5502 calculate D2E/DX2 analytically ! ! D58 D(10,9,12,14) 0.003 calculate D2E/DX2 analytically ! ! D59 D(11,9,12,7) 120.8819 calculate D2E/DX2 analytically ! ! D60 D(11,9,12,13) 0.0029 calculate D2E/DX2 analytically ! ! D61 D(11,9,12,14) -118.5443 calculate D2E/DX2 analytically ! ! D62 D(5,15,17,7) -0.0002 calculate D2E/DX2 analytically ! ! D63 D(5,15,17,18) 121.4957 calculate D2E/DX2 analytically ! ! D64 D(5,15,17,20) -122.4591 calculate D2E/DX2 analytically ! ! D65 D(16,15,17,7) -121.4966 calculate D2E/DX2 analytically ! ! D66 D(16,15,17,18) -0.0007 calculate D2E/DX2 analytically ! ! D67 D(16,15,17,20) 116.0445 calculate D2E/DX2 analytically ! ! D68 D(19,15,17,7) 122.4578 calculate D2E/DX2 analytically ! ! D69 D(19,15,17,18) -116.0463 calculate D2E/DX2 analytically ! ! D70 D(19,15,17,20) -0.0011 calculate D2E/DX2 analytically ! ! D71 D(5,15,19,21) 106.8093 calculate D2E/DX2 analytically ! ! D72 D(16,15,19,21) -132.1238 calculate D2E/DX2 analytically ! ! D73 D(17,15,19,21) -12.8621 calculate D2E/DX2 analytically ! ! D74 D(7,17,20,21) -106.8078 calculate D2E/DX2 analytically ! ! D75 D(15,17,20,21) 12.8639 calculate D2E/DX2 analytically ! ! D76 D(18,17,20,21) 132.1256 calculate D2E/DX2 analytically ! ! D77 D(15,19,21,20) 21.4766 calculate D2E/DX2 analytically ! ! D78 D(15,19,21,22) 139.45 calculate D2E/DX2 analytically ! ! D79 D(15,19,21,23) -99.5673 calculate D2E/DX2 analytically ! ! D80 D(17,20,21,19) -21.4773 calculate D2E/DX2 analytically ! ! D81 D(17,20,21,22) -139.4509 calculate D2E/DX2 analytically ! ! D82 D(17,20,21,23) 99.5663 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.119946 1.719350 -0.017315 2 6 0 -0.120099 3.058099 -0.016936 3 1 0 -0.050287 1.111223 -0.915167 4 1 0 -0.050576 3.666750 -0.914443 5 6 0 -0.224999 1.093768 1.354108 6 1 0 -0.205911 0.000531 1.319733 7 6 0 -0.225289 3.682878 1.354840 8 1 0 -0.206453 4.776138 1.321088 9 6 0 -1.530995 1.609994 2.027136 10 1 0 -2.395730 1.218320 1.483113 11 1 0 -1.595726 1.219143 3.050581 12 6 0 -1.531158 3.165973 2.027600 13 1 0 -1.595918 3.556201 3.051281 14 1 0 -2.396001 3.557793 1.483855 15 6 0 0.942934 1.611303 2.230734 16 1 0 0.847452 1.200103 3.243320 17 6 0 0.942760 3.165108 2.231177 18 1 0 0.847173 3.575712 3.243995 19 8 0 2.231371 1.244661 1.744894 20 8 0 2.231124 3.532312 1.745570 21 6 0 2.851512 2.388718 1.192954 22 1 0 3.910703 2.388751 1.477547 23 1 0 2.754922 2.389028 0.097459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338749 0.000000 3 H 1.086650 2.145231 0.000000 4 H 2.145231 1.086650 2.555527 0.000000 5 C 1.511023 2.397783 2.276057 3.434673 0.000000 6 H 2.179317 3.338078 2.500526 4.296141 1.093943 7 C 2.397780 1.511020 3.434671 2.276055 2.589111 8 H 3.338077 2.179317 4.296140 2.500527 3.682565 9 C 2.486523 2.875042 3.331429 3.882624 1.557268 10 H 2.771553 3.288378 3.356236 4.152448 2.178124 11 H 3.440947 3.868966 4.257603 4.909142 2.184636 12 C 2.875050 2.486534 3.882634 3.331443 2.540409 13 H 3.868953 3.440945 4.909134 4.257613 3.289893 14 H 3.288436 2.771606 4.152515 3.356296 3.286564 15 C 2.488998 2.876678 3.336653 3.886395 1.549317 16 H 3.440526 3.875252 4.255214 4.917092 2.174990 17 C 2.876678 2.489002 3.886394 3.336658 2.534436 18 H 3.875247 3.440525 4.917089 4.255214 3.298678 19 O 2.976475 3.452827 3.507091 4.259797 2.491835 20 O 3.452843 2.976500 4.259815 3.507121 3.483143 21 C 3.277556 3.277557 3.807440 3.807441 3.341825 22 H 4.350729 4.350732 4.800687 4.800691 4.335465 23 H 2.954067 2.954063 3.244594 3.244586 3.483791 6 7 8 9 10 6 H 0.000000 7 C 3.682565 0.000000 8 H 4.775607 1.093943 0.000000 9 C 2.201508 2.540413 3.503910 0.000000 10 H 2.510977 3.286535 4.180581 1.094137 0.000000 11 H 2.532279 3.289928 4.192068 1.097449 1.759819 12 C 3.503909 1.557270 2.201507 1.555979 2.199387 13 H 4.192036 2.184624 2.532277 2.200184 2.926523 14 H 4.180615 2.178137 2.510972 2.199389 2.339473 15 C 2.178153 2.534435 3.487797 2.482293 3.443842 16 H 2.499747 3.298683 4.194487 2.702614 3.690106 17 C 3.487796 1.549320 2.178157 2.929074 3.936381 18 H 4.194483 2.174987 2.499745 3.316697 4.378861 19 O 2.769290 3.483135 4.312068 3.790584 4.634575 20 O 4.312070 2.491848 2.769308 4.234162 5.179886 21 C 3.881668 3.341821 3.881668 4.528647 5.384011 22 H 4.761828 4.335465 4.761835 5.524545 6.414128 23 H 3.995673 3.483779 3.995660 4.764414 5.460752 11 12 13 14 15 11 H 0.000000 12 C 2.200183 0.000000 13 H 2.337058 1.097449 0.000000 14 H 2.926492 1.094137 1.759818 0.000000 15 C 2.696429 2.929060 3.301772 3.936387 0.000000 16 H 2.450842 3.316686 3.399726 4.378859 1.097057 17 C 3.301835 2.482280 2.696370 3.443838 1.553806 18 H 3.399791 2.702584 2.450758 3.690067 2.212413 19 O 4.043778 4.234146 4.658112 5.179894 1.424970 20 O 4.658174 3.790582 4.043724 4.634591 2.363281 21 C 4.959497 4.528637 4.959439 5.384028 2.307387 22 H 5.844928 5.524535 5.844866 6.414142 3.159015 23 H 5.386808 4.764406 5.386758 5.460780 2.904999 16 17 18 19 20 16 H 0.000000 17 C 2.212412 0.000000 18 H 2.375609 1.097056 0.000000 19 O 2.040221 2.363283 3.097920 0.000000 20 O 3.097904 1.424968 2.040216 2.287651 0.000000 21 C 3.103719 2.307385 3.103724 1.413535 1.413532 22 H 3.730195 3.159015 3.730206 2.049530 2.049526 23 H 3.866320 2.904993 3.866318 2.073095 2.073097 21 22 23 21 C 0.000000 22 H 1.096758 0.000000 23 H 1.099744 1.800131 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.632219 0.669399 1.479889 2 6 0 -0.632218 -0.669350 1.479914 3 1 0 -0.566532 1.277804 2.377851 4 1 0 -0.566529 -1.277723 2.377898 5 6 0 -0.731379 1.294555 0.107834 6 1 0 -0.712564 2.387804 0.141961 7 6 0 -0.731372 -1.294555 0.107882 8 1 0 -0.712558 -2.387803 0.142046 9 6 0 -2.034378 0.777976 -0.570711 10 1 0 -2.901514 1.169715 -0.030571 11 1 0 -2.094702 1.168511 -1.594546 12 6 0 -2.034362 -0.778003 -0.570705 13 1 0 -2.094627 -1.168547 -1.594540 14 1 0 -2.901517 -1.169758 -0.030607 15 6 0 0.440413 0.776890 -0.763550 16 1 0 0.349288 1.187774 -1.776667 17 6 0 0.440418 -0.776915 -0.763525 18 1 0 0.349282 -1.187836 -1.776625 19 8 0 1.726685 1.143826 -0.272224 20 8 0 1.726700 -1.143825 -0.272210 21 6 0 2.344550 0.000007 0.282753 22 1 0 3.404968 0.000010 0.002768 23 1 0 2.243198 0.000016 1.377817 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0406878 1.1622973 1.0592405 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.9066137269 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.99D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\Yr 3 TS Comp Lab\Exercise 2\Product Endo B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.585709603 A.U. after 1 cycles NFock= 1 Conv=0.26D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 7.50D+01 3.70D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.39D+01 7.78D-01. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.26D-01 5.76D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 3.89D-04 2.18D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 5.61D-07 9.30D-05. 55 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 4.19D-10 2.61D-06. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 3.24D-13 8.10D-08. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 2.53D-16 1.94D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 405 with 72 vectors. Isotropic polarizability for W= 0.000000 88.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14800 -19.14800 -10.27034 -10.23773 -10.23754 Alpha occ. eigenvalues -- -10.19232 -10.19229 -10.18888 -10.18870 -10.18219 Alpha occ. eigenvalues -- -10.18134 -1.07900 -0.98864 -0.86326 -0.75195 Alpha occ. eigenvalues -- -0.75089 -0.74210 -0.63941 -0.61384 -0.59422 Alpha occ. eigenvalues -- -0.59284 -0.52868 -0.49917 -0.49711 -0.48278 Alpha occ. eigenvalues -- -0.46344 -0.43817 -0.42541 -0.41012 -0.40008 Alpha occ. eigenvalues -- -0.39243 -0.38053 -0.37714 -0.34871 -0.34494 Alpha occ. eigenvalues -- -0.32557 -0.30906 -0.30232 -0.26194 -0.25765 Alpha occ. eigenvalues -- -0.23218 Alpha virt. eigenvalues -- 0.01747 0.07617 0.09739 0.11676 0.12680 Alpha virt. eigenvalues -- 0.13942 0.14529 0.14550 0.16194 0.16358 Alpha virt. eigenvalues -- 0.16520 0.18413 0.18544 0.19513 0.20679 Alpha virt. eigenvalues -- 0.21161 0.22474 0.22840 0.23841 0.23983 Alpha virt. eigenvalues -- 0.25682 0.28436 0.31690 0.34493 0.41231 Alpha virt. eigenvalues -- 0.41458 0.48269 0.50701 0.52716 0.53560 Alpha virt. eigenvalues -- 0.54080 0.55994 0.56469 0.58144 0.59631 Alpha virt. eigenvalues -- 0.60763 0.61680 0.63709 0.63901 0.65524 Alpha virt. eigenvalues -- 0.68625 0.68655 0.70833 0.73029 0.75259 Alpha virt. eigenvalues -- 0.79419 0.80298 0.81774 0.82567 0.83885 Alpha virt. eigenvalues -- 0.84188 0.85425 0.85602 0.85728 0.87661 Alpha virt. eigenvalues -- 0.88861 0.88950 0.89936 0.91902 0.93155 Alpha virt. eigenvalues -- 0.94839 0.96236 0.96405 0.97722 1.00864 Alpha virt. eigenvalues -- 1.07007 1.10732 1.10840 1.14720 1.17860 Alpha virt. eigenvalues -- 1.19558 1.21593 1.27200 1.28479 1.30088 Alpha virt. eigenvalues -- 1.38527 1.39304 1.47963 1.49597 1.50325 Alpha virt. eigenvalues -- 1.56646 1.61879 1.63617 1.68134 1.70706 Alpha virt. eigenvalues -- 1.70786 1.71253 1.74657 1.74988 1.76173 Alpha virt. eigenvalues -- 1.79894 1.83462 1.85149 1.86530 1.87803 Alpha virt. eigenvalues -- 1.92831 1.95743 1.95929 1.99932 2.01307 Alpha virt. eigenvalues -- 2.02660 2.04321 2.04576 2.05992 2.11050 Alpha virt. eigenvalues -- 2.11796 2.13719 2.21859 2.22234 2.24537 Alpha virt. eigenvalues -- 2.25094 2.28206 2.28517 2.31064 2.36417 Alpha virt. eigenvalues -- 2.41737 2.42058 2.44679 2.45427 2.48378 Alpha virt. eigenvalues -- 2.49438 2.54686 2.58989 2.63036 2.66728 Alpha virt. eigenvalues -- 2.67462 2.69678 2.69986 2.70300 2.74316 Alpha virt. eigenvalues -- 2.81971 2.84354 2.87859 2.88833 2.93728 Alpha virt. eigenvalues -- 2.97039 3.14581 4.02867 4.18226 4.20414 Alpha virt. eigenvalues -- 4.27530 4.29375 4.41846 4.42206 4.56475 Alpha virt. eigenvalues -- 4.57010 4.72382 4.98117 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.941699 0.664726 0.367828 -0.047095 0.360504 -0.036686 2 C 0.664726 4.941695 -0.047095 0.367828 -0.045470 0.006232 3 H 0.367828 -0.047095 0.592201 -0.006758 -0.042708 -0.005661 4 H -0.047095 0.367828 -0.006758 0.592201 0.005446 -0.000137 5 C 0.360504 -0.045470 -0.042708 0.005446 5.082383 0.369219 6 H -0.036686 0.006232 -0.005661 -0.000137 0.369219 0.606830 7 C -0.045469 0.360506 0.005446 -0.042708 0.008009 0.000148 8 H 0.006232 -0.036686 -0.000137 -0.005661 0.000148 0.000001 9 C -0.029883 -0.030770 0.003026 -0.000116 0.327552 -0.036562 10 H -0.004543 0.002201 0.000506 -0.000009 -0.025573 -0.002562 11 H 0.005205 0.000968 -0.000170 0.000018 -0.036318 -0.001859 12 C -0.030771 -0.029883 -0.000116 0.003026 -0.043913 0.005288 13 H 0.000968 0.005205 0.000018 -0.000170 0.001133 -0.000157 14 H 0.002201 -0.004543 -0.000009 0.000506 0.001518 -0.000133 15 C -0.026687 -0.028431 0.002309 0.000063 0.343219 -0.037270 16 H 0.005960 0.000872 -0.000173 0.000019 -0.064674 -0.003932 17 C -0.028432 -0.026687 0.000063 0.002309 -0.048106 0.005480 18 H 0.000872 0.005960 0.000019 -0.000173 0.002838 -0.000193 19 O 0.005344 -0.000935 0.000132 -0.000027 -0.049862 0.000432 20 O -0.000935 0.005344 -0.000027 0.000132 0.000024 -0.000065 21 C 0.001171 0.001171 -0.000082 -0.000082 0.000408 -0.000365 22 H 0.000368 0.000368 -0.000003 -0.000003 -0.000444 -0.000004 23 H 0.001422 0.001422 0.000313 0.000313 0.002649 0.000090 7 8 9 10 11 12 1 C -0.045469 0.006232 -0.029883 -0.004543 0.005205 -0.030771 2 C 0.360506 -0.036686 -0.030770 0.002201 0.000968 -0.029883 3 H 0.005446 -0.000137 0.003026 0.000506 -0.000170 -0.000116 4 H -0.042708 -0.005661 -0.000116 -0.000009 0.000018 0.003026 5 C 0.008009 0.000148 0.327552 -0.025573 -0.036318 -0.043913 6 H 0.000148 0.000001 -0.036562 -0.002562 -0.001859 0.005288 7 C 5.082384 0.369219 -0.043914 0.001518 0.001133 0.327552 8 H 0.369219 0.606830 0.005288 -0.000133 -0.000157 -0.036562 9 C -0.043914 0.005288 5.111679 0.367223 0.360620 0.351543 10 H 0.001518 -0.000133 0.367223 0.583398 -0.036783 -0.030269 11 H 0.001133 -0.000157 0.360620 -0.036783 0.605967 -0.032473 12 C 0.327552 -0.036562 0.351543 -0.030269 -0.032473 5.111683 13 H -0.036320 -0.001858 -0.032473 0.004279 -0.008683 0.360620 14 H -0.025571 -0.002562 -0.030269 -0.009863 0.004279 0.367223 15 C -0.048107 0.005480 -0.033794 0.003783 -0.005205 -0.016249 16 H 0.002838 -0.000193 0.000160 -0.000230 0.006535 0.000491 17 C 0.343219 -0.037270 -0.016249 0.000220 0.001435 -0.033795 18 H -0.064674 -0.003932 0.000491 0.000020 -0.000441 0.000159 19 O 0.000023 -0.000065 0.002811 -0.000061 0.000069 0.000215 20 O -0.049861 0.000432 0.000215 0.000001 0.000001 0.002811 21 C 0.000408 -0.000365 -0.000047 0.000002 -0.000008 -0.000047 22 H -0.000444 -0.000004 0.000014 0.000000 0.000000 0.000014 23 H 0.002649 0.000090 -0.000086 0.000001 -0.000003 -0.000086 13 14 15 16 17 18 1 C 0.000968 0.002201 -0.026687 0.005960 -0.028432 0.000872 2 C 0.005205 -0.004543 -0.028431 0.000872 -0.026687 0.005960 3 H 0.000018 -0.000009 0.002309 -0.000173 0.000063 0.000019 4 H -0.000170 0.000506 0.000063 0.000019 0.002309 -0.000173 5 C 0.001133 0.001518 0.343219 -0.064674 -0.048106 0.002838 6 H -0.000157 -0.000133 -0.037270 -0.003932 0.005480 -0.000193 7 C -0.036320 -0.025571 -0.048107 0.002838 0.343219 -0.064674 8 H -0.001858 -0.002562 0.005480 -0.000193 -0.037270 -0.003932 9 C -0.032473 -0.030269 -0.033794 0.000160 -0.016249 0.000491 10 H 0.004279 -0.009863 0.003783 -0.000230 0.000220 0.000020 11 H -0.008683 0.004279 -0.005205 0.006535 0.001435 -0.000441 12 C 0.360620 0.367223 -0.016249 0.000491 -0.033795 0.000159 13 H 0.605969 -0.036783 0.001435 -0.000441 -0.005206 0.006536 14 H -0.036783 0.583397 0.000220 0.000020 0.003783 -0.000230 15 C 0.001435 0.000220 4.892630 0.365725 0.331143 -0.034798 16 H -0.000441 0.000020 0.365725 0.627301 -0.034798 -0.005568 17 C -0.005206 0.003783 0.331143 -0.034798 4.892628 0.365726 18 H 0.006536 -0.000230 -0.034798 -0.005568 0.365726 0.627300 19 O 0.000001 0.000001 0.246286 -0.041649 -0.036360 0.002296 20 O 0.000069 -0.000061 -0.036361 0.002296 0.246287 -0.041650 21 C -0.000008 0.000002 -0.059601 0.006308 -0.059601 0.006309 22 H 0.000000 0.000000 0.003252 0.000260 0.003252 0.000260 23 H -0.000003 0.000001 0.001235 -0.000527 0.001235 -0.000527 19 20 21 22 23 1 C 0.005344 -0.000935 0.001171 0.000368 0.001422 2 C -0.000935 0.005344 0.001171 0.000368 0.001422 3 H 0.000132 -0.000027 -0.000082 -0.000003 0.000313 4 H -0.000027 0.000132 -0.000082 -0.000003 0.000313 5 C -0.049862 0.000024 0.000408 -0.000444 0.002649 6 H 0.000432 -0.000065 -0.000365 -0.000004 0.000090 7 C 0.000023 -0.049861 0.000408 -0.000444 0.002649 8 H -0.000065 0.000432 -0.000365 -0.000004 0.000090 9 C 0.002811 0.000215 -0.000047 0.000014 -0.000086 10 H -0.000061 0.000001 0.000002 0.000000 0.000001 11 H 0.000069 0.000001 -0.000008 0.000000 -0.000003 12 C 0.000215 0.002811 -0.000047 0.000014 -0.000086 13 H 0.000001 0.000069 -0.000008 0.000000 -0.000003 14 H 0.000001 -0.000061 0.000002 0.000000 0.000001 15 C 0.246286 -0.036361 -0.059601 0.003252 0.001235 16 H -0.041649 0.002296 0.006308 0.000260 -0.000527 17 C -0.036360 0.246287 -0.059601 0.003252 0.001235 18 H 0.002296 -0.041650 0.006309 0.000260 -0.000527 19 O 8.247640 -0.048661 0.264797 -0.034085 -0.049626 20 O -0.048661 8.247636 0.264798 -0.034085 -0.049625 21 C 0.264797 0.264798 4.639604 0.364983 0.358832 22 H -0.034085 -0.034085 0.364983 0.627352 -0.069858 23 H -0.049626 -0.049625 0.358832 -0.069858 0.673620 Mulliken charges: 1 1 C -0.113998 2 C -0.113997 3 H 0.131078 4 H 0.131078 5 C -0.147982 6 H 0.131865 7 C -0.147984 8 H 0.131865 9 C -0.276458 10 H 0.146875 11 H 0.135870 12 C -0.276460 13 H 0.135870 14 H 0.146875 15 C 0.129723 16 H 0.133402 17 C 0.129725 18 H 0.133402 19 O -0.508717 20 O -0.508716 21 C 0.211413 22 H 0.138806 23 H 0.126466 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.017079 2 C 0.017081 5 C -0.016117 7 C -0.016119 9 C 0.006287 12 C 0.006285 15 C 0.263125 17 C 0.263126 19 O -0.508717 20 O -0.508716 21 C 0.476685 APT charges: 1 1 C -0.035100 2 C -0.035101 3 H 0.011830 4 H 0.011831 5 C 0.049088 6 H -0.043183 7 C 0.049082 8 H -0.043183 9 C 0.091033 10 H -0.040329 11 H -0.042335 12 C 0.091033 13 H -0.042335 14 H -0.040329 15 C 0.434931 16 H -0.070862 17 C 0.434937 18 H -0.070861 19 O -0.688287 20 O -0.688289 21 C 0.839484 22 H -0.079992 23 H -0.093062 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.023270 2 C -0.023271 5 C 0.005905 7 C 0.005899 9 C 0.008369 12 C 0.008369 15 C 0.364069 17 C 0.364076 19 O -0.688287 20 O -0.688289 21 C 0.666430 Electronic spatial extent (au): = 1343.1039 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6754 Y= 0.0000 Z= 0.0881 Tot= 1.6777 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8810 YY= -66.7229 ZZ= -62.1816 XY= 0.0000 XZ= 1.9487 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9525 YY= -1.7944 ZZ= 2.7469 XY= 0.0000 XZ= 1.9487 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 21.3698 YYY= 0.0000 ZZZ= -1.2827 XYY= -6.8157 XXY= 0.0001 XXZ= 3.2841 XZZ= 5.0456 YZZ= 0.0000 YYZ= 1.6155 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -894.7030 YYYY= -445.6100 ZZZZ= -349.6681 XXXY= 0.0007 XXXZ= 5.4138 YYYX= -0.0001 YYYZ= 0.0002 ZZZX= -2.3190 ZZZY= -0.0002 XXYY= -250.0533 XXZZ= -222.8157 YYZZ= -128.5712 XXYZ= 0.0000 YYXZ= -0.8283 ZZXY= -0.0001 N-N= 6.749066137269D+02 E-N=-2.515053755508D+03 KE= 4.960199752813D+02 Exact polarizability: 91.661 0.000 87.263 4.524 0.000 85.071 Approx polarizability: 121.204 0.000 141.886 5.895 0.000 125.786 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -5.8833 0.0004 0.0006 0.0011 8.7561 9.7005 Low frequencies --- 82.0109 179.8676 221.6563 Diagonal vibrational polarizability: 11.8387126 3.6652776 7.4611836 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 82.0107 179.8630 221.6559 Red. masses -- 4.7992 2.3097 1.8454 Frc consts -- 0.0190 0.0440 0.0534 IR Inten -- 0.0565 6.1524 0.0038 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.12 0.03 0.07 0.00 -0.02 0.03 0.07 -0.02 2 6 -0.06 -0.12 -0.03 0.07 0.00 -0.02 -0.03 0.07 0.02 3 1 0.10 -0.17 0.07 0.10 0.00 -0.02 0.04 0.09 -0.04 4 1 -0.10 -0.17 -0.07 0.10 0.00 -0.02 -0.04 0.09 0.04 5 6 0.06 -0.03 0.07 0.03 0.00 -0.02 0.00 0.01 -0.04 6 1 0.12 -0.04 0.13 0.03 0.00 -0.02 0.01 0.01 -0.08 7 6 -0.06 -0.03 -0.07 0.03 0.00 -0.02 0.00 0.01 0.04 8 1 -0.12 -0.04 -0.13 0.03 0.00 -0.02 -0.01 0.01 0.08 9 6 0.00 0.07 0.11 -0.01 0.00 0.05 -0.08 0.00 0.13 10 1 0.05 0.00 0.25 0.02 0.00 0.09 0.01 -0.19 0.42 11 1 -0.10 0.22 0.17 -0.06 0.00 0.05 -0.38 0.17 0.22 12 6 0.00 0.07 -0.11 -0.01 0.00 0.05 0.08 0.00 -0.13 13 1 0.10 0.22 -0.17 -0.06 0.00 0.05 0.38 0.17 -0.22 14 1 -0.05 0.00 -0.25 0.02 0.00 0.09 -0.01 -0.19 -0.42 15 6 -0.03 -0.04 -0.05 0.00 0.00 -0.05 -0.01 -0.04 -0.02 16 1 -0.18 -0.10 -0.05 0.00 0.02 -0.04 0.03 -0.06 -0.03 17 6 0.03 -0.04 0.05 0.00 0.00 -0.05 0.01 -0.04 0.02 18 1 0.18 -0.10 0.05 0.00 -0.02 -0.04 -0.03 -0.06 0.03 19 8 0.04 0.03 -0.28 0.02 -0.02 -0.07 -0.03 -0.02 0.05 20 8 -0.04 0.03 0.28 0.02 0.02 -0.07 0.03 -0.02 -0.05 21 6 0.00 0.15 0.00 -0.19 0.00 0.21 0.00 -0.03 0.00 22 1 0.00 0.06 0.00 -0.09 0.00 0.62 0.00 0.01 0.00 23 1 0.00 0.40 0.00 -0.64 0.00 0.16 0.00 -0.07 0.00 4 5 6 A A A Frequencies -- 223.0781 340.8099 349.4032 Red. masses -- 4.2793 4.5558 2.5006 Frc consts -- 0.1255 0.3118 0.1799 IR Inten -- 5.9129 0.1465 1.0231 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 0.00 -0.12 0.04 -0.06 -0.03 0.12 0.00 0.07 2 6 0.20 0.00 -0.12 -0.04 -0.06 0.03 0.12 0.00 0.07 3 1 0.44 0.00 -0.14 0.09 -0.03 -0.05 0.37 0.00 0.05 4 1 0.44 0.00 -0.14 -0.09 -0.03 0.05 0.37 0.00 0.05 5 6 -0.02 0.00 -0.11 0.06 -0.05 -0.04 -0.03 0.00 0.07 6 1 -0.02 0.00 -0.12 0.29 -0.06 -0.03 -0.04 0.00 0.08 7 6 -0.02 0.00 -0.11 -0.06 -0.05 0.04 -0.03 0.00 0.07 8 1 -0.02 0.00 -0.12 -0.29 -0.06 0.03 -0.04 0.00 0.08 9 6 -0.09 0.00 0.04 0.04 0.16 -0.04 0.09 0.00 -0.13 10 1 -0.02 0.00 0.14 0.04 0.26 -0.12 -0.05 0.00 -0.35 11 1 -0.21 0.00 0.04 0.16 0.12 -0.06 0.34 0.00 -0.15 12 6 -0.09 0.00 0.04 -0.04 0.16 0.04 0.09 0.00 -0.13 13 1 -0.21 0.00 0.05 -0.16 0.12 0.06 0.34 0.00 -0.15 14 1 -0.02 0.00 0.14 -0.04 0.26 0.12 -0.05 0.00 -0.35 15 6 0.00 0.00 -0.06 -0.06 -0.18 -0.05 -0.08 0.01 0.04 16 1 0.14 0.01 -0.07 -0.05 -0.27 -0.09 -0.12 0.00 0.04 17 6 0.00 0.00 -0.06 0.06 -0.18 0.05 -0.08 -0.01 0.04 18 1 0.14 -0.01 -0.07 0.05 -0.27 0.09 -0.12 0.00 0.04 19 8 -0.10 0.02 0.19 -0.21 0.04 0.10 -0.07 0.00 -0.01 20 8 -0.10 -0.02 0.20 0.21 0.04 -0.10 -0.07 0.00 -0.01 21 6 0.01 0.00 0.04 0.00 0.12 0.00 -0.08 0.00 -0.02 22 1 -0.04 0.00 -0.18 0.00 0.32 0.00 -0.08 0.00 -0.02 23 1 0.25 0.00 0.06 0.00 0.02 0.00 -0.07 0.00 -0.02 7 8 9 A A A Frequencies -- 408.3576 482.8098 568.3997 Red. masses -- 4.3969 3.6530 4.1833 Frc consts -- 0.4320 0.5017 0.7963 IR Inten -- 0.3751 1.2703 1.0320 Atom AN X Y Z X Y Z X Y Z 1 6 0.26 -0.03 -0.05 -0.03 0.00 0.00 0.14 0.16 0.14 2 6 -0.26 -0.03 0.05 -0.03 0.00 0.00 -0.14 0.16 -0.14 3 1 0.52 0.00 -0.09 -0.49 0.00 0.03 0.29 0.03 0.22 4 1 -0.52 0.00 0.09 -0.49 0.00 0.03 -0.29 0.03 -0.22 5 6 0.13 -0.05 -0.05 0.15 0.02 -0.01 -0.03 0.05 0.16 6 1 0.01 -0.05 -0.04 0.22 0.01 -0.01 -0.06 0.06 -0.05 7 6 -0.13 -0.05 0.05 0.15 -0.02 -0.01 0.03 0.05 -0.16 8 1 -0.01 -0.05 0.04 0.22 -0.01 -0.01 0.06 0.06 0.05 9 6 0.09 -0.12 0.01 0.19 0.01 0.07 0.04 -0.08 0.04 10 1 0.15 -0.06 0.06 0.18 -0.02 0.08 -0.10 -0.07 -0.19 11 1 0.05 -0.12 0.02 0.14 -0.02 0.06 0.30 -0.09 0.03 12 6 -0.09 -0.12 -0.01 0.19 -0.01 0.07 -0.04 -0.08 -0.04 13 1 -0.05 -0.12 -0.02 0.14 0.02 0.06 -0.30 -0.09 -0.03 14 1 -0.15 -0.06 -0.06 0.18 0.02 0.08 0.10 -0.07 0.19 15 6 0.08 0.07 -0.05 -0.03 0.00 -0.10 -0.09 -0.04 0.08 16 1 0.15 0.04 -0.06 -0.04 0.04 -0.09 -0.21 0.03 0.12 17 6 -0.08 0.07 0.05 -0.03 0.00 -0.10 0.09 -0.04 -0.08 18 1 -0.15 0.04 0.06 -0.04 -0.04 -0.09 0.21 0.03 -0.12 19 8 0.05 0.10 0.06 -0.16 0.01 0.05 -0.10 -0.07 -0.03 20 8 -0.05 0.10 -0.06 -0.16 -0.01 0.05 0.10 -0.07 0.03 21 6 0.00 0.04 0.00 -0.12 0.00 -0.04 0.00 0.00 0.00 22 1 0.00 -0.02 0.00 -0.14 0.00 -0.15 0.00 0.13 0.00 23 1 0.00 0.00 0.00 -0.01 0.00 -0.04 0.00 0.01 0.00 10 11 12 A A A Frequencies -- 641.3394 652.8397 733.9141 Red. masses -- 5.7697 4.1347 1.7528 Frc consts -- 1.3982 1.0383 0.5563 IR Inten -- 1.0191 0.0465 38.7867 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 -0.23 -0.16 0.10 0.07 -0.13 0.00 0.03 2 6 -0.04 -0.01 -0.23 0.16 0.10 -0.07 -0.13 0.00 0.03 3 1 0.23 -0.22 -0.10 -0.38 0.09 0.10 0.66 0.03 -0.05 4 1 0.23 0.22 -0.10 0.38 0.09 -0.10 0.66 -0.03 -0.05 5 6 -0.02 0.30 0.00 0.15 -0.07 0.03 -0.01 -0.03 -0.01 6 1 -0.06 0.30 0.04 0.13 -0.06 -0.16 -0.01 -0.03 -0.01 7 6 -0.02 -0.30 0.00 -0.15 -0.07 -0.03 -0.01 0.03 -0.01 8 1 -0.06 -0.30 0.04 -0.13 -0.06 0.16 -0.01 0.03 -0.01 9 6 0.12 0.04 0.07 0.17 -0.08 0.08 0.07 -0.01 0.03 10 1 0.09 -0.09 0.11 0.28 0.01 0.19 0.09 -0.06 0.11 11 1 -0.04 -0.03 0.05 0.12 0.02 0.12 -0.03 0.01 0.05 12 6 0.12 -0.04 0.07 -0.17 -0.08 -0.08 0.07 0.01 0.03 13 1 -0.04 0.03 0.05 -0.12 0.02 -0.12 -0.03 -0.01 0.05 14 1 0.09 0.09 0.11 -0.28 0.01 -0.19 0.09 0.06 0.11 15 6 -0.08 0.05 0.19 0.06 -0.09 0.06 0.04 0.01 -0.05 16 1 -0.07 -0.17 0.10 0.00 -0.05 0.08 0.02 0.05 -0.03 17 6 -0.08 -0.05 0.19 -0.06 -0.09 -0.06 0.04 -0.01 -0.05 18 1 -0.07 0.17 0.10 0.00 -0.05 -0.08 0.02 -0.05 -0.03 19 8 0.01 -0.01 -0.03 0.04 0.07 0.03 0.00 0.06 0.01 20 8 0.01 0.01 -0.03 -0.04 0.07 -0.03 0.00 -0.06 0.01 21 6 0.00 0.00 -0.01 0.00 0.08 0.00 -0.03 0.00 -0.03 22 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 23 1 -0.02 0.00 -0.01 0.00 0.04 0.00 -0.06 0.00 -0.03 13 14 15 A A A Frequencies -- 744.3305 791.6756 812.5853 Red. masses -- 7.1268 2.1583 4.8431 Frc consts -- 2.3264 0.7970 1.8841 IR Inten -- 3.8486 4.4203 6.3664 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.00 0.01 -0.02 0.00 0.01 -0.05 -0.04 -0.08 2 6 0.08 0.00 0.01 -0.02 0.00 0.01 0.05 -0.04 0.08 3 1 -0.36 -0.03 0.06 0.02 -0.07 0.05 -0.18 0.04 -0.13 4 1 -0.36 0.03 0.06 0.02 0.07 0.05 0.18 0.04 0.13 5 6 -0.02 0.05 0.02 -0.05 0.10 0.05 0.06 0.04 -0.03 6 1 -0.13 0.05 0.08 -0.09 0.10 0.11 -0.20 0.05 0.10 7 6 -0.02 -0.05 0.02 -0.05 -0.10 0.05 -0.06 0.04 0.03 8 1 -0.13 -0.05 0.08 -0.09 -0.10 0.11 0.20 0.05 -0.10 9 6 -0.06 0.00 -0.02 -0.02 0.02 0.07 0.17 -0.05 0.05 10 1 -0.08 0.02 -0.07 -0.19 0.20 -0.32 0.29 0.05 0.18 11 1 -0.01 -0.01 -0.03 0.31 -0.24 -0.05 0.06 0.03 0.09 12 6 -0.06 0.00 -0.02 -0.02 -0.02 0.07 -0.17 -0.05 -0.05 13 1 -0.01 0.01 -0.03 0.31 0.24 -0.05 -0.06 0.03 -0.09 14 1 -0.08 -0.02 -0.07 -0.19 -0.20 -0.32 -0.29 0.05 -0.18 15 6 0.08 0.14 0.03 0.02 0.08 -0.15 -0.03 0.20 -0.09 16 1 0.00 0.01 -0.02 0.11 0.23 -0.09 -0.06 0.23 -0.09 17 6 0.08 -0.14 0.03 0.02 -0.08 -0.15 0.03 0.20 0.09 18 1 0.00 -0.01 -0.02 0.11 -0.23 -0.09 0.06 0.23 0.09 19 8 0.05 0.40 0.03 0.02 -0.03 0.02 -0.18 -0.14 -0.04 20 8 0.05 -0.40 0.03 0.02 0.03 0.02 0.18 -0.14 0.04 21 6 -0.15 0.00 -0.13 0.04 0.00 0.03 0.00 -0.03 0.00 22 1 -0.12 0.00 0.04 0.04 0.00 0.00 0.00 0.30 0.00 23 1 -0.40 0.00 -0.18 0.09 0.00 0.04 0.00 0.03 0.00 16 17 18 A A A Frequencies -- 834.7070 859.3931 865.8221 Red. masses -- 2.1907 2.7231 2.1319 Frc consts -- 0.8993 1.1850 0.9416 IR Inten -- 0.1417 4.1445 9.1979 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.10 0.02 0.04 -0.13 -0.04 0.00 0.00 2 6 0.00 -0.01 0.10 -0.02 0.04 0.13 -0.04 0.00 0.00 3 1 0.04 -0.02 0.12 0.12 0.30 -0.32 0.19 -0.03 0.01 4 1 0.04 0.02 0.12 -0.12 0.30 0.32 0.19 0.03 0.01 5 6 0.03 0.12 0.02 -0.06 -0.15 -0.01 0.11 0.03 0.00 6 1 0.08 0.12 0.11 -0.06 -0.15 0.00 0.45 0.03 -0.01 7 6 0.03 -0.12 0.02 0.06 -0.15 0.01 0.11 -0.03 0.00 8 1 0.08 -0.12 0.11 0.06 -0.15 0.00 0.45 -0.03 -0.01 9 6 -0.02 0.09 -0.11 0.03 0.05 0.01 -0.10 0.13 0.00 10 1 0.04 -0.24 0.23 0.09 0.12 0.06 -0.11 0.34 -0.17 11 1 -0.37 0.35 0.02 0.08 0.14 0.05 0.08 -0.06 -0.09 12 6 -0.02 -0.09 -0.11 -0.03 0.05 -0.01 -0.10 -0.13 0.00 13 1 -0.37 -0.35 0.02 -0.08 0.14 -0.05 0.08 0.06 -0.09 14 1 0.04 0.24 0.23 -0.09 0.12 -0.06 -0.11 -0.34 -0.17 15 6 0.00 0.06 -0.07 -0.06 0.01 0.16 0.02 -0.08 0.03 16 1 0.05 0.13 -0.05 -0.15 0.23 0.26 -0.02 -0.17 0.00 17 6 0.00 -0.06 -0.07 0.06 0.01 -0.16 0.02 0.08 0.03 18 1 0.05 -0.13 -0.05 0.15 0.23 -0.26 -0.03 0.17 0.00 19 8 0.00 -0.03 0.01 0.02 -0.01 -0.02 -0.02 0.02 0.00 20 8 0.00 0.03 0.01 -0.02 -0.01 0.02 -0.02 -0.02 0.00 21 6 0.00 0.00 0.01 0.00 0.02 0.00 -0.02 0.00 -0.02 22 1 0.00 0.00 -0.02 0.00 0.03 0.00 -0.02 0.00 0.00 23 1 0.05 0.00 0.01 0.00 -0.01 0.00 -0.06 0.00 -0.02 19 20 21 A A A Frequencies -- 916.2203 959.8047 971.3699 Red. masses -- 2.3683 2.3706 1.3479 Frc consts -- 1.1714 1.2867 0.7493 IR Inten -- 12.2331 0.0114 0.7732 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.01 0.01 0.04 0.15 -0.11 0.00 0.03 2 6 -0.01 0.02 0.01 0.01 -0.04 0.15 0.11 0.00 -0.03 3 1 -0.08 0.08 -0.05 0.00 0.04 0.17 0.69 -0.04 0.00 4 1 0.08 0.08 0.05 0.00 -0.04 0.17 -0.69 -0.04 0.00 5 6 -0.10 -0.06 0.03 -0.02 0.11 -0.13 -0.02 0.00 -0.01 6 1 -0.26 -0.06 0.03 -0.10 0.12 -0.41 -0.06 0.00 -0.04 7 6 0.10 -0.06 -0.03 -0.02 -0.11 -0.13 0.02 0.00 0.01 8 1 0.26 -0.06 -0.03 -0.10 -0.12 -0.41 0.06 0.00 0.04 9 6 0.04 0.02 0.12 0.01 -0.07 0.02 0.02 0.00 0.00 10 1 -0.09 0.10 -0.15 0.00 0.00 -0.06 0.06 0.02 0.05 11 1 0.42 0.12 0.13 -0.06 -0.30 -0.07 -0.03 0.02 0.01 12 6 -0.04 0.02 -0.12 0.01 0.07 0.02 -0.02 0.00 0.00 13 1 -0.42 0.12 -0.13 -0.06 0.30 -0.07 0.03 0.02 -0.01 14 1 0.09 0.10 0.15 0.00 0.00 -0.06 -0.06 0.02 -0.05 15 6 0.00 0.00 -0.13 0.02 -0.05 0.02 0.00 0.00 -0.01 16 1 0.00 -0.17 -0.20 0.11 -0.30 -0.10 0.00 -0.02 -0.02 17 6 0.00 0.00 0.13 0.02 0.05 0.02 0.00 0.00 0.01 18 1 0.00 -0.17 0.20 0.11 0.30 -0.10 0.00 -0.02 0.02 19 8 0.02 0.06 0.01 -0.01 0.00 -0.01 0.00 0.01 0.00 20 8 -0.02 0.06 -0.01 -0.01 0.00 -0.01 0.00 0.01 0.00 21 6 0.00 -0.12 0.00 -0.01 0.00 -0.01 0.00 -0.02 0.00 22 1 0.00 -0.25 0.00 -0.01 0.00 0.00 0.00 -0.02 0.00 23 1 0.00 -0.06 0.00 -0.04 0.00 -0.02 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 997.5422 999.6207 1003.2439 Red. masses -- 3.1320 4.9522 2.1892 Frc consts -- 1.8362 2.9155 1.2982 IR Inten -- 52.1179 9.9723 3.6474 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.06 -0.01 -0.01 -0.02 0.06 0.01 0.13 2 6 -0.02 0.02 -0.06 -0.01 0.01 -0.02 -0.06 0.01 -0.13 3 1 -0.08 -0.05 0.11 0.07 -0.04 0.00 -0.10 -0.17 0.26 4 1 0.08 -0.05 -0.11 0.07 0.04 0.00 0.10 -0.17 -0.26 5 6 0.05 -0.05 -0.02 0.07 -0.01 0.02 -0.09 -0.08 -0.08 6 1 0.17 -0.05 -0.12 -0.17 0.00 0.14 -0.32 -0.07 -0.27 7 6 -0.05 -0.05 0.02 0.07 0.01 0.02 0.09 -0.08 0.08 8 1 -0.17 -0.05 0.12 -0.17 0.00 0.14 0.32 -0.07 0.27 9 6 0.00 0.01 -0.08 -0.07 -0.07 -0.02 0.04 0.05 -0.05 10 1 0.14 0.01 0.14 0.01 0.11 -0.01 0.22 0.14 0.17 11 1 -0.25 -0.02 -0.08 -0.07 -0.16 -0.05 -0.12 0.14 -0.01 12 6 0.00 0.01 0.08 -0.07 0.07 -0.02 -0.04 0.05 0.05 13 1 0.25 -0.02 0.08 -0.07 0.16 -0.05 0.12 0.14 0.01 14 1 -0.14 0.01 -0.14 0.01 -0.11 -0.01 -0.22 0.14 -0.17 15 6 -0.11 0.05 0.00 0.22 0.13 0.11 0.02 0.02 -0.01 16 1 -0.39 0.01 0.00 0.27 0.19 0.13 0.13 0.05 -0.01 17 6 0.11 0.05 0.00 0.22 -0.13 0.11 -0.02 0.02 0.01 18 1 0.39 0.01 0.00 0.27 -0.19 0.13 -0.13 0.05 0.01 19 8 -0.05 0.11 -0.04 -0.05 -0.15 0.01 0.02 -0.04 0.01 20 8 0.05 0.11 0.04 -0.05 0.15 0.01 -0.02 -0.04 -0.01 21 6 0.00 -0.29 0.00 -0.26 0.00 -0.20 0.00 0.07 0.00 22 1 0.00 -0.37 0.00 -0.28 0.00 -0.25 0.00 0.11 0.00 23 1 0.00 -0.16 0.00 -0.18 0.00 -0.19 0.00 0.03 0.00 25 26 27 A A A Frequencies -- 1035.0226 1050.6205 1055.8821 Red. masses -- 3.8593 2.7355 2.4473 Frc consts -- 2.4359 1.7790 1.6076 IR Inten -- 0.7102 7.1456 8.9825 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.09 -0.08 -0.03 0.00 0.01 0.01 0.01 0.05 2 6 -0.03 -0.09 0.08 -0.03 0.00 0.01 0.01 -0.01 0.05 3 1 -0.04 -0.18 -0.01 0.13 0.02 -0.02 -0.04 0.26 -0.10 4 1 0.04 -0.18 0.01 0.13 -0.02 -0.02 -0.04 -0.26 -0.10 5 6 -0.10 0.21 -0.05 0.16 0.00 -0.02 -0.04 -0.05 -0.12 6 1 -0.26 0.22 -0.16 0.14 0.00 -0.06 -0.15 -0.04 -0.12 7 6 0.10 0.21 0.05 0.16 0.00 -0.02 -0.04 0.05 -0.12 8 1 0.26 0.22 0.16 0.14 0.00 -0.06 -0.15 0.04 -0.12 9 6 0.14 -0.03 0.01 -0.06 -0.13 -0.04 0.04 0.15 0.03 10 1 0.25 0.01 0.15 0.06 0.07 -0.01 0.21 0.45 0.08 11 1 -0.05 0.02 0.04 -0.17 -0.37 -0.12 0.06 0.05 -0.02 12 6 -0.14 -0.03 -0.01 -0.06 0.13 -0.04 0.04 -0.15 0.03 13 1 0.05 0.02 -0.04 -0.17 0.37 -0.12 0.06 -0.05 -0.02 14 1 -0.25 0.01 -0.15 0.06 -0.07 -0.01 0.21 -0.45 0.08 15 6 -0.10 -0.11 0.10 -0.13 0.10 0.02 -0.06 0.11 0.05 16 1 -0.11 -0.27 0.04 -0.20 0.36 0.13 0.01 0.22 0.09 17 6 0.10 -0.11 -0.10 -0.13 -0.10 0.02 -0.06 -0.11 0.05 18 1 0.11 -0.27 -0.04 -0.20 -0.36 0.13 0.01 -0.22 0.09 19 8 0.04 0.04 0.01 0.02 0.02 0.00 0.02 -0.02 0.00 20 8 -0.04 0.04 -0.01 0.02 -0.02 0.00 0.02 0.02 0.00 21 6 0.00 -0.02 0.00 0.05 0.00 0.06 -0.01 0.00 0.00 22 1 0.00 -0.20 0.00 0.04 0.00 0.00 -0.02 0.00 -0.05 23 1 0.00 -0.08 0.00 0.13 0.00 0.07 0.04 0.00 0.00 28 29 30 A A A Frequencies -- 1108.7003 1114.8395 1140.4486 Red. masses -- 6.9741 1.7387 2.7902 Frc consts -- 5.0509 1.2732 2.1382 IR Inten -- 18.0134 0.1833 165.7564 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.03 -0.01 -0.03 0.01 0.01 0.00 0.00 2 6 -0.03 0.00 0.03 0.01 -0.03 -0.01 0.01 0.00 0.00 3 1 -0.02 -0.07 0.02 0.01 -0.18 0.11 -0.02 -0.03 0.02 4 1 0.02 -0.07 -0.02 -0.01 -0.18 -0.11 -0.02 0.03 0.02 5 6 -0.06 0.02 -0.01 0.03 0.01 -0.11 -0.03 0.00 0.00 6 1 -0.25 0.02 0.03 0.17 0.02 -0.44 0.23 0.00 -0.19 7 6 0.06 0.02 0.01 -0.03 0.01 0.11 -0.03 0.00 0.00 8 1 0.25 0.02 -0.03 -0.17 0.02 0.44 0.23 0.00 -0.19 9 6 -0.01 0.02 0.00 -0.05 0.00 0.11 0.01 0.00 0.01 10 1 -0.04 -0.04 -0.01 -0.17 0.13 -0.18 -0.07 -0.14 -0.03 11 1 0.00 0.05 0.01 0.26 -0.10 0.05 0.03 0.02 0.02 12 6 0.01 0.02 0.00 0.05 0.00 -0.11 0.01 0.00 0.01 13 1 0.00 0.05 -0.01 -0.26 -0.10 -0.05 0.03 -0.02 0.02 14 1 0.04 -0.04 0.01 0.17 0.13 0.18 -0.07 0.14 -0.03 15 6 0.37 -0.03 0.19 -0.02 0.03 0.05 -0.10 -0.05 -0.03 16 1 0.23 -0.23 0.11 -0.01 0.16 0.09 0.00 0.22 0.08 17 6 -0.37 -0.03 -0.19 0.02 0.03 -0.05 -0.10 0.05 -0.03 18 1 -0.23 -0.23 -0.11 0.01 0.16 -0.09 0.00 -0.22 0.08 19 8 -0.18 0.08 -0.11 0.00 0.00 -0.02 0.11 -0.05 0.11 20 8 0.18 0.08 0.11 0.00 0.00 0.02 0.11 0.05 0.11 21 6 0.00 -0.22 0.00 0.00 -0.02 0.00 -0.08 0.00 -0.24 22 1 0.00 0.12 0.00 0.00 0.07 0.00 0.09 0.00 0.34 23 1 0.00 0.30 0.00 0.00 -0.05 0.00 -0.56 0.00 -0.27 31 32 33 A A A Frequencies -- 1152.8561 1175.9758 1195.8857 Red. masses -- 1.0374 1.3439 1.7400 Frc consts -- 0.8123 1.0950 1.4661 IR Inten -- 1.5713 14.4132 112.9476 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.01 0.00 -0.01 0.00 -0.01 -0.02 0.00 2 6 0.00 -0.02 0.01 0.00 0.01 0.00 -0.01 0.02 0.00 3 1 -0.02 0.49 -0.31 0.02 -0.10 0.05 0.03 -0.10 0.05 4 1 -0.02 -0.49 -0.31 0.02 0.10 0.05 0.03 0.10 0.05 5 6 0.00 0.02 0.00 0.04 0.00 0.01 0.05 0.00 0.01 6 1 0.07 0.01 0.30 -0.29 0.00 0.16 -0.30 -0.01 0.17 7 6 0.00 -0.02 0.00 0.04 0.00 0.01 0.05 0.00 0.01 8 1 0.07 -0.01 0.30 -0.29 0.00 0.16 -0.30 0.01 0.17 9 6 0.01 -0.01 0.00 -0.01 0.00 -0.02 -0.01 -0.01 -0.02 10 1 -0.06 -0.09 -0.03 0.16 0.23 0.08 0.13 0.19 0.06 11 1 -0.07 -0.13 -0.04 -0.04 -0.03 -0.03 0.03 0.05 0.01 12 6 0.01 0.01 0.00 -0.01 0.00 -0.02 -0.01 0.01 -0.02 13 1 -0.07 0.13 -0.04 -0.04 0.03 -0.03 0.03 -0.05 0.01 14 1 -0.06 0.09 -0.03 0.16 -0.23 0.08 0.13 -0.19 0.06 15 6 -0.01 0.00 0.00 0.00 0.01 -0.01 -0.08 -0.02 -0.04 16 1 0.05 -0.15 -0.07 -0.02 -0.18 -0.09 0.03 -0.36 -0.18 17 6 -0.01 0.00 0.00 0.00 -0.01 -0.01 -0.08 0.02 -0.04 18 1 0.05 0.15 -0.07 -0.02 0.18 -0.09 0.03 0.36 -0.18 19 8 0.01 -0.01 0.01 -0.04 -0.01 0.02 0.09 -0.01 0.03 20 8 0.01 0.01 0.01 -0.04 0.01 0.02 0.09 0.01 0.03 21 6 0.00 0.00 -0.02 0.12 0.00 -0.06 -0.13 0.00 0.00 22 1 0.02 0.00 0.04 0.27 0.00 0.45 -0.22 0.00 -0.32 23 1 -0.05 0.00 -0.02 -0.41 0.00 -0.12 0.27 0.00 0.06 34 35 36 A A A Frequencies -- 1212.2298 1223.0184 1262.4160 Red. masses -- 1.2449 1.0643 1.2673 Frc consts -- 1.0779 0.9379 1.1899 IR Inten -- 2.6956 0.1543 0.1131 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.04 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 2 6 -0.02 -0.04 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 3 1 0.04 0.22 -0.13 0.00 0.01 0.00 0.00 0.03 -0.01 4 1 0.04 -0.22 -0.13 0.00 0.01 0.00 0.00 0.03 0.01 5 6 0.07 0.02 0.02 0.00 0.00 0.00 0.07 0.00 -0.01 6 1 -0.21 0.04 -0.30 -0.01 0.00 0.04 -0.42 0.00 0.14 7 6 0.07 -0.02 0.02 0.00 0.00 0.00 -0.07 0.00 0.01 8 1 -0.21 -0.04 -0.30 0.01 0.00 -0.04 0.42 0.00 -0.14 9 6 -0.05 -0.03 0.01 0.00 0.00 0.00 -0.06 0.01 0.04 10 1 -0.10 -0.06 -0.05 0.00 -0.01 0.00 0.09 0.38 0.01 11 1 0.30 0.40 0.15 0.00 0.01 0.00 -0.06 -0.30 -0.08 12 6 -0.05 0.03 0.01 0.00 0.00 0.00 0.06 0.01 -0.04 13 1 0.30 -0.40 0.15 0.00 0.01 0.00 0.06 -0.30 0.08 14 1 -0.10 0.06 -0.05 0.00 -0.01 0.00 -0.09 0.38 -0.01 15 6 -0.01 0.02 0.00 0.00 0.00 0.00 -0.02 0.00 0.03 16 1 -0.02 -0.02 -0.01 0.01 -0.09 -0.03 -0.10 -0.17 -0.03 17 6 -0.01 -0.02 0.00 0.00 0.00 0.00 0.02 0.00 -0.03 18 1 -0.02 0.02 -0.01 -0.01 -0.09 0.03 0.10 -0.17 0.03 19 8 -0.01 0.00 0.00 0.02 0.02 -0.03 0.00 0.00 0.01 20 8 -0.01 0.00 0.00 -0.02 0.02 0.03 0.00 0.00 -0.01 21 6 0.02 0.00 0.00 0.00 -0.03 0.00 0.00 0.01 0.00 22 1 0.03 0.00 0.04 0.00 0.71 0.00 0.00 -0.02 0.00 23 1 -0.03 0.00 -0.01 0.00 -0.68 0.00 0.00 0.01 0.00 37 38 39 A A A Frequencies -- 1271.8315 1284.1750 1326.5217 Red. masses -- 1.6789 1.3367 1.3868 Frc consts -- 1.6000 1.2988 1.4377 IR Inten -- 1.6237 0.8273 0.3985 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 0.02 -0.01 -0.01 -0.02 0.00 0.00 -0.02 2 6 -0.01 0.04 0.02 0.01 -0.01 0.02 0.00 0.00 0.02 3 1 0.04 -0.20 0.13 0.00 -0.02 -0.02 0.00 -0.03 -0.01 4 1 0.04 0.20 0.13 0.00 -0.02 0.02 0.00 -0.03 0.01 5 6 0.03 -0.05 -0.10 0.09 0.01 0.02 0.00 0.01 0.04 6 1 0.14 -0.06 0.22 -0.38 0.02 -0.26 -0.20 0.02 -0.13 7 6 0.03 0.05 -0.10 -0.09 0.01 -0.02 0.00 0.01 -0.04 8 1 0.14 0.06 0.22 0.38 0.02 0.26 0.20 0.02 0.13 9 6 -0.01 0.01 0.04 -0.04 -0.01 -0.06 0.01 0.03 0.01 10 1 -0.27 -0.32 -0.14 -0.11 -0.19 -0.02 -0.01 0.01 -0.01 11 1 0.15 0.10 0.06 0.17 0.42 0.09 -0.13 -0.18 -0.06 12 6 -0.01 -0.01 0.04 0.04 -0.01 0.06 -0.01 0.03 -0.01 13 1 0.15 -0.10 0.06 -0.17 0.42 -0.09 0.13 -0.18 0.06 14 1 -0.27 0.32 -0.14 0.11 -0.19 0.02 0.01 0.01 0.01 15 6 -0.04 0.10 0.03 -0.01 0.00 0.00 0.03 -0.08 -0.07 16 1 0.19 -0.24 -0.13 -0.11 -0.03 0.00 -0.01 0.56 0.20 17 6 -0.04 -0.10 0.03 0.01 0.00 0.00 -0.03 -0.08 0.07 18 1 0.19 0.24 -0.13 0.11 -0.03 0.00 0.01 0.56 -0.20 19 8 0.00 -0.01 0.00 0.00 0.00 0.01 -0.01 0.02 -0.01 20 8 0.00 0.01 0.00 0.00 0.00 -0.01 0.01 0.02 0.01 21 6 0.03 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 22 1 0.05 0.00 0.07 0.00 0.00 0.00 0.00 -0.04 0.00 23 1 -0.04 0.00 -0.01 0.00 0.00 0.00 0.00 -0.20 0.00 40 41 42 A A A Frequencies -- 1344.2453 1357.9293 1359.2492 Red. masses -- 1.3238 1.2299 1.4596 Frc consts -- 1.4094 1.3362 1.5888 IR Inten -- 0.2700 2.5666 0.3597 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.04 0.00 0.00 0.01 0.00 0.03 0.02 2 6 0.00 -0.04 -0.04 0.00 0.00 0.01 0.00 0.03 -0.02 3 1 -0.01 0.26 -0.17 0.00 0.00 0.01 0.00 -0.09 0.10 4 1 0.01 0.26 0.17 0.00 0.00 0.01 0.00 -0.09 -0.10 5 6 0.01 -0.01 0.02 -0.03 0.02 -0.01 0.04 -0.01 -0.10 6 1 -0.09 0.00 -0.26 0.22 0.01 0.13 -0.19 -0.03 0.42 7 6 -0.01 -0.01 -0.02 -0.03 -0.02 0.00 -0.04 -0.01 0.10 8 1 0.09 0.00 0.26 0.22 -0.01 0.13 0.19 -0.03 -0.42 9 6 0.06 0.07 0.03 -0.02 -0.07 -0.01 0.04 0.04 0.02 10 1 -0.20 -0.31 -0.11 0.19 0.20 0.12 -0.20 -0.33 -0.11 11 1 -0.20 -0.27 -0.09 0.15 0.16 0.07 0.01 0.00 0.00 12 6 -0.06 0.07 -0.03 -0.02 0.07 -0.01 -0.04 0.04 -0.02 13 1 0.20 -0.27 0.09 0.15 -0.16 0.07 -0.01 0.00 0.00 14 1 0.20 -0.31 0.11 0.19 -0.20 0.12 0.20 -0.32 0.11 15 6 0.01 0.03 0.01 -0.04 -0.03 0.01 -0.05 -0.02 0.03 16 1 -0.10 -0.16 -0.06 0.52 0.11 0.03 0.24 0.09 0.05 17 6 -0.01 0.03 -0.01 -0.04 0.03 0.01 0.05 -0.02 -0.03 18 1 0.10 -0.16 0.06 0.52 -0.11 0.02 -0.24 0.09 -0.05 19 8 0.01 -0.01 0.01 -0.01 0.02 -0.02 -0.01 0.01 -0.02 20 8 -0.01 -0.01 -0.01 -0.01 -0.02 -0.02 0.01 0.01 0.02 21 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.06 0.00 0.02 0.00 0.02 0.00 -0.16 0.00 23 1 0.00 0.09 0.00 0.00 0.00 0.00 0.00 -0.11 0.00 43 44 45 A A A Frequencies -- 1369.1234 1377.1700 1416.8266 Red. masses -- 1.2694 1.4328 1.4796 Frc consts -- 1.4020 1.6011 1.7499 IR Inten -- 0.0054 2.1174 1.6947 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.06 0.00 0.01 0.00 0.00 0.01 -0.02 2 6 0.00 -0.04 -0.06 0.00 -0.01 0.00 0.00 -0.01 -0.02 3 1 -0.02 0.31 -0.19 -0.01 0.02 -0.01 0.00 0.02 -0.04 4 1 0.02 0.31 0.19 -0.01 -0.02 -0.01 0.00 -0.02 -0.04 5 6 0.01 0.02 0.02 -0.06 0.00 0.02 0.01 -0.04 0.11 6 1 0.01 0.02 -0.13 0.41 0.00 -0.13 0.01 -0.03 -0.41 7 6 -0.01 0.02 -0.02 -0.06 0.00 0.02 0.01 0.04 0.11 8 1 -0.01 0.02 0.13 0.41 0.00 -0.13 0.01 0.03 -0.41 9 6 -0.02 -0.02 -0.01 -0.01 -0.05 -0.01 0.02 0.05 -0.01 10 1 0.07 0.11 0.05 0.17 0.18 0.09 -0.03 -0.07 0.01 11 1 0.04 0.05 0.01 0.08 0.10 0.05 -0.16 -0.20 -0.09 12 6 0.02 -0.02 0.01 -0.01 0.05 -0.01 0.02 -0.05 -0.01 13 1 -0.04 0.05 -0.01 0.08 -0.10 0.05 -0.16 0.20 -0.09 14 1 -0.07 0.11 -0.05 0.17 -0.18 0.09 -0.03 0.07 0.01 15 6 -0.05 0.00 0.02 0.03 0.10 -0.01 -0.04 0.06 0.00 16 1 0.53 0.02 -0.02 -0.31 -0.29 -0.16 0.42 -0.18 -0.13 17 6 0.05 0.00 -0.02 0.03 -0.10 -0.01 -0.04 -0.06 0.00 18 1 -0.53 0.02 0.02 -0.31 0.29 -0.16 0.42 0.18 -0.13 19 8 -0.03 0.02 -0.03 0.01 -0.02 0.02 -0.01 0.00 -0.01 20 8 0.03 0.02 0.03 0.01 0.02 0.02 -0.01 0.00 -0.01 21 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 22 1 0.00 -0.20 0.00 0.01 0.00 0.01 0.03 0.00 0.05 23 1 0.00 -0.17 0.00 0.00 0.00 0.00 0.02 0.00 0.00 46 47 48 A A A Frequencies -- 1429.9338 1457.1117 1517.7675 Red. masses -- 1.6319 1.2830 1.0785 Frc consts -- 1.9660 1.6049 1.4638 IR Inten -- 0.5457 10.9668 0.4948 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.05 0.11 0.00 0.00 0.00 0.00 0.00 -0.01 2 6 -0.01 -0.05 -0.11 0.00 0.00 0.00 0.00 0.00 0.01 3 1 -0.01 0.39 -0.18 0.00 0.02 -0.01 0.00 -0.03 0.01 4 1 0.01 0.39 0.18 0.00 0.02 0.01 0.00 -0.03 -0.01 5 6 -0.01 0.04 -0.09 -0.01 0.00 -0.01 0.01 -0.01 0.01 6 1 0.00 0.04 0.23 0.04 0.00 -0.01 -0.01 -0.01 -0.01 7 6 0.01 0.04 0.09 0.01 0.00 0.01 -0.01 -0.01 -0.01 8 1 0.00 0.04 -0.23 -0.04 0.00 0.01 0.01 -0.01 0.01 9 6 -0.01 -0.03 0.00 0.00 0.00 0.00 0.04 -0.04 0.02 10 1 0.01 0.07 -0.04 -0.02 0.00 -0.03 -0.13 0.24 -0.41 11 1 0.08 0.19 0.07 -0.01 0.02 0.01 -0.42 0.24 0.13 12 6 0.01 -0.03 0.00 0.00 0.00 0.00 -0.04 -0.04 -0.02 13 1 -0.08 0.19 -0.07 0.01 0.02 -0.01 0.42 0.24 -0.13 14 1 -0.01 0.07 0.04 0.02 0.00 0.03 0.13 0.24 0.41 15 6 0.04 -0.04 -0.01 0.05 0.02 0.01 -0.01 0.00 0.00 16 1 -0.35 0.18 0.10 -0.21 -0.08 -0.01 0.04 -0.01 -0.01 17 6 -0.04 -0.04 0.01 -0.05 0.02 -0.01 0.01 0.00 0.00 18 1 0.35 0.18 -0.10 0.21 -0.08 0.01 -0.04 -0.01 0.01 19 8 0.01 0.00 0.01 -0.03 -0.01 -0.02 0.00 0.00 0.00 20 8 -0.01 0.00 -0.01 0.03 -0.01 0.02 0.00 0.00 0.00 21 6 0.00 -0.01 0.00 0.00 0.12 0.00 0.00 0.00 0.00 22 1 0.00 0.13 0.00 0.00 -0.60 0.00 0.00 0.01 0.00 23 1 0.00 0.11 0.00 0.00 -0.71 0.00 0.00 0.02 0.00 49 50 51 A A A Frequencies -- 1536.8575 1580.6855 1693.7267 Red. masses -- 1.0948 1.0964 5.6934 Frc consts -- 1.5235 1.6140 9.6229 IR Inten -- 3.5014 4.5877 1.2299 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.45 -0.05 2 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.45 -0.05 3 1 0.00 0.00 0.01 0.00 0.00 0.00 0.03 -0.12 0.41 4 1 0.00 0.00 0.01 0.00 0.00 0.00 0.03 0.12 0.41 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 6 1 -0.02 0.01 0.01 0.00 0.00 -0.01 0.02 -0.07 0.28 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 8 1 -0.02 -0.01 0.01 0.00 0.00 -0.01 0.02 0.07 0.28 9 6 -0.04 0.04 -0.02 0.00 0.00 0.00 0.01 0.01 0.00 10 1 0.12 -0.24 0.41 0.00 0.00 0.00 -0.03 0.00 -0.06 11 1 0.42 -0.24 -0.14 -0.01 0.00 0.00 -0.07 0.00 0.01 12 6 -0.04 -0.04 -0.02 0.00 0.00 0.00 0.01 -0.01 0.00 13 1 0.42 0.24 -0.14 -0.01 0.00 0.00 -0.07 0.00 0.01 14 1 0.12 0.24 0.41 0.00 0.00 0.00 -0.03 0.00 -0.06 15 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 0.01 0.00 16 1 -0.03 0.01 0.00 0.02 -0.01 -0.01 0.05 -0.02 -0.01 17 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 -0.01 0.00 18 1 -0.03 -0.01 0.00 0.02 0.01 -0.01 0.05 0.02 -0.01 19 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.07 0.00 0.05 0.00 0.00 0.00 22 1 0.00 0.00 -0.01 -0.16 0.00 -0.69 0.01 0.00 0.05 23 1 -0.01 0.00 0.00 -0.70 0.00 -0.05 0.04 0.00 0.00 52 53 54 A A A Frequencies -- 3017.0863 3042.4287 3046.0019 Red. masses -- 1.0618 1.0765 1.0772 Frc consts -- 5.6946 5.8711 5.8888 IR Inten -- 105.7850 1.1432 32.8120 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.08 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.08 0.00 9 6 0.00 0.00 0.00 0.01 -0.02 0.03 -0.01 0.02 -0.03 10 1 0.00 0.00 0.00 -0.13 0.06 0.10 0.14 -0.06 -0.10 11 1 0.00 0.00 0.00 -0.02 0.17 -0.46 0.02 -0.15 0.42 12 6 0.00 0.00 0.00 -0.01 -0.02 -0.03 0.01 0.02 0.03 13 1 0.00 0.00 0.00 0.02 0.17 0.46 -0.02 -0.15 -0.42 14 1 0.00 0.00 0.00 0.13 0.06 -0.10 -0.14 -0.06 0.10 15 6 0.00 0.00 0.00 0.00 0.02 -0.04 0.00 0.02 -0.04 16 1 0.00 -0.01 0.04 0.04 -0.18 0.44 0.03 -0.19 0.47 17 6 0.00 0.00 0.00 0.00 0.02 0.04 0.00 0.02 0.04 18 1 0.00 0.01 0.04 -0.04 -0.18 -0.44 -0.03 -0.19 -0.47 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 -0.02 0.00 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.33 0.00 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.12 0.00 0.92 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3055.9043 3061.7872 3075.8353 Red. masses -- 1.0734 1.0793 1.1053 Frc consts -- 5.9061 5.9611 6.1611 IR Inten -- 6.0169 102.5483 88.4846 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 6 1 0.00 0.02 0.00 0.00 0.14 0.00 0.00 0.05 0.00 7 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 8 1 0.00 -0.02 0.00 0.00 -0.14 0.00 0.00 -0.05 0.00 9 6 -0.02 0.02 -0.03 -0.01 0.02 -0.02 0.00 0.00 0.00 10 1 0.18 -0.07 -0.12 0.15 -0.06 -0.10 0.02 -0.01 -0.01 11 1 0.02 -0.18 0.49 0.01 -0.12 0.33 0.00 -0.01 0.02 12 6 -0.02 -0.02 -0.03 -0.01 -0.02 -0.02 0.00 0.00 0.00 13 1 0.02 0.18 0.49 0.01 0.12 0.33 0.00 0.01 0.02 14 1 0.18 0.07 -0.12 0.15 0.06 -0.10 0.02 0.01 -0.01 15 6 0.00 -0.01 0.03 0.00 0.02 -0.04 0.00 0.00 -0.01 16 1 -0.03 0.16 -0.37 0.04 -0.21 0.50 0.01 -0.05 0.12 17 6 0.00 0.01 0.03 0.00 -0.02 -0.04 0.00 0.00 -0.01 18 1 -0.03 -0.16 -0.37 0.04 0.21 0.50 0.01 0.05 0.12 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 -0.01 -0.01 0.00 0.01 0.08 0.00 -0.05 22 1 -0.06 0.00 0.02 0.16 0.00 -0.04 -0.89 0.00 0.25 23 1 0.00 0.00 0.05 0.01 0.00 -0.10 -0.02 0.00 0.31 58 59 60 A A A Frequencies -- 3093.4879 3098.4031 3099.9984 Red. masses -- 1.0977 1.0875 1.0885 Frc consts -- 6.1893 6.1509 6.1629 IR Inten -- 3.4499 68.3977 10.5905 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 1 0.00 0.01 0.02 0.00 -0.03 -0.04 0.00 -0.03 -0.03 4 1 0.00 0.01 -0.02 0.00 -0.03 0.04 0.00 0.03 -0.03 5 6 0.00 0.03 0.00 0.00 -0.05 0.00 0.00 -0.06 0.00 6 1 0.00 -0.30 -0.01 0.01 0.63 0.02 0.01 0.68 0.02 7 6 0.00 0.03 0.00 0.00 -0.05 0.00 0.00 0.06 0.00 8 1 0.00 -0.30 0.01 -0.01 0.63 -0.02 0.01 -0.68 0.02 9 6 0.04 -0.01 -0.04 0.02 -0.01 -0.02 0.00 0.00 0.01 10 1 -0.47 0.21 0.30 -0.24 0.10 0.15 0.03 -0.01 -0.02 11 1 0.02 -0.08 0.22 0.00 -0.02 0.05 -0.01 0.04 -0.12 12 6 -0.04 -0.01 0.04 -0.02 -0.01 0.02 0.00 0.00 0.01 13 1 -0.02 -0.08 -0.22 0.00 -0.02 -0.05 -0.01 -0.04 -0.12 14 1 0.47 0.21 -0.30 0.24 0.10 -0.15 0.03 0.01 -0.02 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 16 1 0.00 -0.01 0.03 0.00 0.02 -0.05 0.00 0.04 -0.10 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 18 1 0.00 -0.01 -0.03 0.00 0.02 0.05 0.00 -0.04 -0.10 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 -0.01 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 61 62 63 A A A Frequencies -- 3113.2461 3185.5559 3207.7020 Red. masses -- 1.1002 1.0858 1.1018 Frc consts -- 6.2830 6.4917 6.6795 IR Inten -- 45.5173 7.6401 26.1227 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.03 -0.05 0.00 -0.04 -0.05 2 6 0.00 0.00 0.00 0.00 -0.03 0.05 0.00 0.04 -0.05 3 1 0.00 0.01 0.01 0.04 0.39 0.58 0.04 0.40 0.58 4 1 0.00 -0.01 0.01 -0.04 0.39 -0.58 0.04 -0.40 0.58 5 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 -0.09 0.00 0.00 0.05 0.00 0.00 0.04 0.00 7 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.09 0.00 0.00 0.05 0.00 0.00 -0.04 0.00 9 6 -0.04 0.01 0.05 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.51 -0.23 -0.32 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.02 0.10 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.04 -0.01 0.05 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.02 -0.10 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.51 0.23 -0.32 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 ------------------- - 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 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 884.378881552.736231703.80688 X 0.99968 0.00000 0.02522 Y 0.00000 1.00000 0.00000 Z -0.02522 0.00000 0.99968 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09794 0.05578 0.05084 Rotational constants (GHZ): 2.04069 1.16230 1.05924 Zero-point vibrational energy 525096.5 (Joules/Mol) 125.50108 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 117.99 258.78 318.91 320.96 490.35 (Kelvin) 502.71 587.53 694.65 817.80 922.74 939.29 1055.94 1070.92 1139.04 1169.13 1200.96 1236.47 1245.72 1318.23 1380.94 1397.58 1435.24 1438.23 1443.44 1489.16 1511.61 1519.18 1595.17 1604.00 1640.85 1658.70 1691.96 1720.61 1744.13 1759.65 1816.33 1829.88 1847.64 1908.57 1934.07 1953.75 1955.65 1969.86 1981.44 2038.49 2057.35 2096.46 2183.73 2211.19 2274.25 2436.89 4340.91 4377.37 4382.51 4396.76 4405.22 4425.44 4450.83 4457.91 4460.20 4479.26 4583.30 4615.16 Zero-point correction= 0.199999 (Hartree/Particle) Thermal correction to Energy= 0.208132 Thermal correction to Enthalpy= 0.209076 Thermal correction to Gibbs Free Energy= 0.167018 Sum of electronic and zero-point Energies= -500.385711 Sum of electronic and thermal Energies= -500.377578 Sum of electronic and thermal Enthalpies= -500.376634 Sum of electronic and thermal Free Energies= -500.418692 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 130.605 33.798 88.518 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.238 Vibrational 128.827 27.837 18.312 Vibration 1 0.600 1.961 3.842 Vibration 2 0.629 1.867 2.330 Vibration 3 0.648 1.808 1.946 Vibration 4 0.649 1.806 1.934 Vibration 5 0.720 1.594 1.208 Vibration 6 0.727 1.576 1.169 Vibration 7 0.773 1.452 0.932 Vibration 8 0.839 1.288 0.703 Vibration 9 0.924 1.100 0.507 Q Log10(Q) Ln(Q) Total Bot 0.150374D-76 -76.822828 -176.891098 Total V=0 0.147909D+16 15.169993 34.930201 Vib (Bot) 0.372536D-90 -90.428832 -208.220080 Vib (Bot) 1 0.251039D+01 0.399741 0.920438 Vib (Bot) 2 0.111674D+01 0.047952 0.110414 Vib (Bot) 3 0.891770D+00 -0.049747 -0.114547 Vib (Bot) 4 0.885551D+00 -0.052786 -0.121545 Vib (Bot) 5 0.544556D+00 -0.263958 -0.607785 Vib (Bot) 6 0.528246D+00 -0.277163 -0.638192 Vib (Bot) 7 0.433785D+00 -0.362726 -0.835206 Vib (Bot) 8 0.345567D+00 -0.461468 -1.062569 Vib (Bot) 9 0.271198D+00 -0.566714 -1.304908 Vib (V=0) 0.366429D+02 1.563989 3.601219 Vib (V=0) 1 0.305970D+01 0.485679 1.118316 Vib (V=0) 2 0.172356D+01 0.236427 0.544394 Vib (V=0) 3 0.152238D+01 0.182522 0.420273 Vib (V=0) 4 0.151696D+01 0.180973 0.416706 Vib (V=0) 5 0.123928D+01 0.093171 0.214534 Vib (V=0) 6 0.122735D+01 0.088970 0.204861 Vib (V=0) 7 0.116194D+01 0.065185 0.150094 Vib (V=0) 8 0.110780D+01 0.044460 0.102373 Vib (V=0) 9 0.106881D+01 0.028902 0.066549 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.547551D+06 5.738425 13.213211 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001224 0.000043428 -0.000021236 2 6 0.000001226 -0.000043985 -0.000021267 3 1 0.000001177 -0.000010993 -0.000005402 4 1 0.000001127 0.000011001 -0.000005537 5 6 0.000002499 -0.000024223 0.000058038 6 1 0.000002160 0.000015240 -0.000005287 7 6 0.000002367 0.000024230 0.000059409 8 1 0.000002520 -0.000015216 -0.000005297 9 6 -0.000011892 -0.000031395 -0.000011309 10 1 0.000009531 0.000003267 0.000003964 11 1 0.000003524 0.000002419 -0.000004453 12 6 -0.000011490 0.000032038 -0.000010705 13 1 0.000002704 -0.000002849 -0.000004537 14 1 0.000010001 -0.000003161 0.000003186 15 6 -0.000055815 0.000081643 0.000014180 16 1 -0.000008407 0.000006779 -0.000005222 17 6 -0.000056021 -0.000081717 0.000014254 18 1 -0.000008363 -0.000007029 -0.000005017 19 8 0.000045538 0.000012613 -0.000043142 20 8 0.000045004 -0.000011423 -0.000044049 21 6 -0.000004626 -0.000000745 0.000061380 22 1 0.000015890 -0.000000096 -0.000024662 23 1 0.000010122 0.000000174 0.000002710 ------------------------------------------------------------------- Cartesian Forces: Max 0.000081717 RMS 0.000026845 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000066443 RMS 0.000011587 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00161 0.00354 0.00463 0.01043 0.01355 Eigenvalues --- 0.01947 0.02189 0.02607 0.02745 0.03355 Eigenvalues --- 0.03885 0.04075 0.04079 0.04212 0.04365 Eigenvalues --- 0.04564 0.04954 0.05620 0.06003 0.06334 Eigenvalues --- 0.06823 0.06829 0.07810 0.08035 0.08549 Eigenvalues --- 0.08626 0.08783 0.09606 0.09856 0.10490 Eigenvalues --- 0.10781 0.11099 0.11203 0.11524 0.12400 Eigenvalues --- 0.17089 0.17400 0.19644 0.20341 0.22136 Eigenvalues --- 0.22976 0.24103 0.24615 0.24667 0.27060 Eigenvalues --- 0.27549 0.29844 0.30186 0.31517 0.32399 Eigenvalues --- 0.32905 0.32976 0.33282 0.33620 0.33934 Eigenvalues --- 0.34005 0.34076 0.34309 0.35093 0.35993 Eigenvalues --- 0.36087 0.40009 0.53273 Angle between quadratic step and forces= 64.72 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00015028 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52987 -0.00003 0.00000 -0.00005 -0.00005 2.52982 R2 2.05347 0.00001 0.00000 0.00003 0.00003 2.05350 R3 2.85542 0.00003 0.00000 0.00014 0.00014 2.85556 R4 2.05347 0.00001 0.00000 0.00003 0.00003 2.05350 R5 2.85541 0.00003 0.00000 0.00015 0.00015 2.85556 R6 2.06725 -0.00002 0.00000 -0.00005 -0.00005 2.06721 R7 2.94281 -0.00001 0.00000 -0.00005 -0.00005 2.94276 R8 2.92779 -0.00001 0.00000 -0.00009 -0.00009 2.92769 R9 2.06725 -0.00002 0.00000 -0.00005 -0.00005 2.06721 R10 2.94281 -0.00001 0.00000 -0.00005 -0.00005 2.94276 R11 2.92779 -0.00001 0.00000 -0.00010 -0.00010 2.92769 R12 2.06762 -0.00001 0.00000 -0.00004 -0.00004 2.06758 R13 2.07388 0.00000 0.00000 -0.00001 -0.00001 2.07387 R14 2.94037 0.00002 0.00000 0.00012 0.00012 2.94050 R15 2.07388 0.00000 0.00000 -0.00001 -0.00001 2.07387 R16 2.06762 -0.00001 0.00000 -0.00004 -0.00004 2.06758 R17 2.07314 -0.00001 0.00000 -0.00002 -0.00002 2.07312 R18 2.93627 -0.00007 0.00000 -0.00040 -0.00040 2.93587 R19 2.69280 0.00006 0.00000 0.00021 0.00021 2.69301 R20 2.07314 -0.00001 0.00000 -0.00002 -0.00002 2.07312 R21 2.69280 0.00006 0.00000 0.00021 0.00021 2.69301 R22 2.67119 -0.00002 0.00000 -0.00009 -0.00009 2.67110 R23 2.67119 -0.00002 0.00000 -0.00009 -0.00009 2.67110 R24 2.07257 0.00001 0.00000 0.00005 0.00005 2.07262 R25 2.07822 0.00000 0.00000 0.00003 0.00003 2.07824 A1 2.16503 0.00001 0.00000 0.00009 0.00009 2.16512 A2 1.99736 0.00000 0.00000 -0.00003 -0.00003 1.99734 A3 2.12079 0.00000 0.00000 -0.00007 -0.00007 2.12072 A4 2.16503 0.00001 0.00000 0.00009 0.00009 2.16512 A5 1.99736 0.00000 0.00000 -0.00002 -0.00002 1.99734 A6 2.12079 0.00000 0.00000 -0.00007 -0.00007 2.12072 A7 1.96493 0.00000 0.00000 -0.00007 -0.00007 1.96487 A8 1.88948 0.00000 0.00000 -0.00003 -0.00003 1.88946 A9 1.89952 -0.00001 0.00000 -0.00006 -0.00006 1.89946 A10 1.93852 0.00000 0.00000 0.00006 0.00006 1.93859 A11 1.91607 0.00000 0.00000 0.00003 0.00003 1.91609 A12 1.85140 0.00000 0.00000 0.00007 0.00007 1.85147 A13 1.96494 0.00000 0.00000 -0.00007 -0.00007 1.96487 A14 1.88950 0.00000 0.00000 -0.00004 -0.00004 1.88946 A15 1.89952 -0.00001 0.00000 -0.00007 -0.00007 1.89946 A16 1.93852 0.00000 0.00000 0.00007 0.00007 1.93859 A17 1.91607 0.00000 0.00000 0.00002 0.00002 1.91609 A18 1.85138 0.00000 0.00000 0.00009 0.00009 1.85147 A19 1.90631 0.00000 0.00000 0.00002 0.00002 1.90633 A20 1.91182 0.00000 0.00000 -0.00001 -0.00001 1.91181 A21 1.90891 -0.00001 0.00000 -0.00002 -0.00002 1.90889 A22 1.86459 0.00000 0.00000 0.00004 0.00004 1.86462 A23 1.93696 0.00001 0.00000 0.00001 0.00001 1.93698 A24 1.93463 0.00000 0.00000 -0.00004 -0.00004 1.93459 A25 1.90892 -0.00001 0.00000 -0.00003 -0.00003 1.90889 A26 1.91180 0.00000 0.00000 0.00001 0.00001 1.91181 A27 1.90632 0.00000 0.00000 0.00001 0.00001 1.90633 A28 1.93463 0.00000 0.00000 -0.00004 -0.00004 1.93459 A29 1.93697 0.00001 0.00000 0.00001 0.00001 1.93698 A30 1.86458 0.00000 0.00000 0.00004 0.00004 1.86462 A31 1.90862 -0.00001 0.00000 -0.00002 -0.00002 1.90859 A32 1.91147 0.00001 0.00000 0.00007 0.00007 1.91154 A33 1.98531 0.00000 0.00000 -0.00010 -0.00010 1.98521 A34 1.95471 0.00000 0.00000 -0.00002 -0.00002 1.95468 A35 1.87229 0.00001 0.00000 0.00002 0.00002 1.87232 A36 1.83123 0.00000 0.00000 0.00005 0.00005 1.83128 A37 1.91146 0.00001 0.00000 0.00008 0.00008 1.91154 A38 1.90861 -0.00001 0.00000 -0.00002 -0.00002 1.90859 A39 1.98533 0.00000 0.00000 -0.00012 -0.00012 1.98521 A40 1.95471 0.00000 0.00000 -0.00002 -0.00002 1.95468 A41 1.83122 0.00000 0.00000 0.00005 0.00005 1.83128 A42 1.87229 0.00001 0.00000 0.00003 0.00003 1.87232 A43 1.89818 0.00001 0.00000 0.00005 0.00005 1.89823 A44 1.89818 0.00001 0.00000 0.00005 0.00005 1.89823 A45 1.88557 -0.00002 0.00000 0.00008 0.00008 1.88564 A46 1.89905 0.00002 0.00000 0.00015 0.00015 1.89920 A47 1.92907 0.00000 0.00000 -0.00005 -0.00005 1.92901 A48 1.89905 0.00002 0.00000 0.00015 0.00015 1.89920 A49 1.92907 0.00000 0.00000 -0.00006 -0.00006 1.92901 A50 1.92123 -0.00002 0.00000 -0.00026 -0.00026 1.92097 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14071 0.00000 0.00000 0.00002 0.00002 -3.14070 D3 3.14072 0.00000 0.00000 -0.00002 -0.00002 3.14070 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -3.12545 0.00001 0.00000 0.00009 0.00009 -3.12536 D6 1.00791 0.00001 0.00000 0.00007 0.00007 1.00798 D7 -0.99705 0.00001 0.00000 0.00003 0.00003 -0.99702 D8 0.01529 0.00000 0.00000 0.00007 0.00007 0.01536 D9 -2.13453 0.00000 0.00000 0.00005 0.00005 -2.13448 D10 2.14369 0.00000 0.00000 0.00001 0.00001 2.14371 D11 3.12545 -0.00001 0.00000 -0.00009 -0.00009 3.12536 D12 -1.00791 -0.00001 0.00000 -0.00008 -0.00008 -1.00798 D13 0.99704 -0.00001 0.00000 -0.00003 -0.00003 0.99702 D14 -0.01529 0.00000 0.00000 -0.00007 -0.00007 -0.01536 D15 2.13454 0.00000 0.00000 -0.00006 -0.00006 2.13448 D16 -2.14369 0.00000 0.00000 -0.00001 -0.00001 -2.14371 D17 1.16825 0.00000 0.00000 -0.00003 -0.00003 1.16822 D18 -3.07830 0.00000 0.00000 0.00002 0.00002 -3.07828 D19 -0.95473 -0.00001 0.00000 -0.00005 -0.00005 -0.95477 D20 -0.99747 0.00000 0.00000 0.00003 0.00003 -0.99744 D21 1.03916 0.00000 0.00000 0.00008 0.00008 1.03924 D22 -3.12045 0.00000 0.00000 0.00001 0.00001 -3.12044 D23 -3.07863 0.00000 0.00000 -0.00008 -0.00008 -3.07871 D24 -1.04200 0.00000 0.00000 -0.00003 -0.00003 -1.04202 D25 1.08158 -0.00001 0.00000 -0.00010 -0.00010 1.08148 D26 3.09430 0.00000 0.00000 0.00003 0.00003 3.09433 D27 0.94626 0.00000 0.00000 0.00002 0.00002 0.94628 D28 -1.09630 0.00000 0.00000 -0.00003 -0.00003 -1.09633 D29 -1.03108 0.00000 0.00000 -0.00008 -0.00008 -1.03116 D30 3.10406 0.00000 0.00000 -0.00008 -0.00008 3.10397 D31 1.06150 0.00000 0.00000 -0.00014 -0.00014 1.06137 D32 1.06476 0.00000 0.00000 0.00005 0.00005 1.06481 D33 -1.08329 0.00000 0.00000 0.00005 0.00005 -1.08324 D34 -3.12584 0.00000 0.00000 0.00000 0.00000 -3.12585 D35 0.95469 0.00001 0.00000 0.00009 0.00009 0.95478 D36 3.07825 0.00000 0.00000 0.00003 0.00003 3.07828 D37 -1.16831 0.00000 0.00000 0.00009 0.00009 -1.16822 D38 3.12042 0.00000 0.00000 0.00002 0.00002 3.12044 D39 -1.03920 0.00000 0.00000 -0.00004 -0.00004 -1.03924 D40 0.99742 0.00000 0.00000 0.00002 0.00002 0.99744 D41 -1.08162 0.00001 0.00000 0.00014 0.00014 -1.08148 D42 1.04194 0.00000 0.00000 0.00008 0.00008 1.04203 D43 3.07857 0.00000 0.00000 0.00014 0.00014 3.07871 D44 -0.94625 0.00000 0.00000 -0.00003 -0.00003 -0.94628 D45 -3.09429 0.00000 0.00000 -0.00003 -0.00003 -3.09433 D46 1.09631 0.00000 0.00000 0.00002 0.00002 1.09633 D47 -3.10406 0.00000 0.00000 0.00009 0.00009 -3.10397 D48 1.03108 0.00000 0.00000 0.00008 0.00008 1.03116 D49 -1.06150 0.00000 0.00000 0.00013 0.00013 -1.06137 D50 1.08330 0.00000 0.00000 -0.00006 -0.00006 1.08324 D51 -1.06474 0.00000 0.00000 -0.00006 -0.00006 -1.06481 D52 3.12586 0.00000 0.00000 -0.00001 -0.00001 3.12585 D53 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D54 -2.10971 0.00000 0.00000 0.00000 0.00000 -2.10971 D55 2.10444 0.00000 0.00000 -0.00003 -0.00003 2.10441 D56 -2.10436 0.00000 0.00000 -0.00005 -0.00005 -2.10441 D57 2.06909 0.00000 0.00000 -0.00002 -0.00002 2.06907 D58 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D59 2.10979 0.00000 0.00000 -0.00008 -0.00008 2.10971 D60 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D61 -2.06899 0.00000 0.00000 -0.00008 -0.00008 -2.06907 D62 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D63 2.12050 0.00000 0.00000 0.00002 0.00002 2.12052 D64 -2.13731 0.00000 0.00000 0.00007 0.00007 -2.13724 D65 -2.12051 0.00000 0.00000 0.00000 0.00000 -2.12052 D66 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D67 2.02536 0.00000 0.00000 0.00006 0.00006 2.02542 D68 2.13729 0.00000 0.00000 -0.00005 -0.00005 2.13724 D69 -2.02539 0.00000 0.00000 -0.00003 -0.00003 -2.02542 D70 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D71 1.86417 0.00001 0.00000 0.00045 0.00045 1.86462 D72 -2.30600 0.00001 0.00000 0.00037 0.00037 -2.30562 D73 -0.22449 0.00000 0.00000 0.00038 0.00038 -0.22410 D74 -1.86415 -0.00001 0.00000 -0.00048 -0.00048 -1.86462 D75 0.22452 0.00000 0.00000 -0.00041 -0.00041 0.22410 D76 2.30603 -0.00001 0.00000 -0.00040 -0.00040 2.30562 D77 0.37484 -0.00001 0.00000 -0.00066 -0.00066 0.37417 D78 2.43386 0.00001 0.00000 -0.00036 -0.00036 2.43351 D79 -1.73778 0.00000 0.00000 -0.00061 -0.00061 -1.73839 D80 -0.37485 0.00001 0.00000 0.00068 0.00068 -0.37417 D81 -2.43388 -0.00001 0.00000 0.00037 0.00037 -2.43351 D82 1.73776 0.00000 0.00000 0.00063 0.00063 1.73839 Item Value Threshold Converged? Maximum Force 0.000066 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001270 0.001800 YES RMS Displacement 0.000150 0.001200 YES Predicted change in Energy=-6.077798D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3387 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0866 -DE/DX = 0.0 ! ! R3 R(1,5) 1.511 -DE/DX = 0.0 ! ! R4 R(2,4) 1.0866 -DE/DX = 0.0 ! ! R5 R(2,7) 1.511 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0939 -DE/DX = 0.0 ! ! R7 R(5,9) 1.5573 -DE/DX = 0.0 ! ! R8 R(5,15) 1.5493 -DE/DX = 0.0 ! ! R9 R(7,8) 1.0939 -DE/DX = 0.0 ! ! R10 R(7,12) 1.5573 -DE/DX = 0.0 ! ! R11 R(7,17) 1.5493 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0941 -DE/DX = 0.0 ! ! R13 R(9,11) 1.0974 -DE/DX = 0.0 ! ! R14 R(9,12) 1.556 -DE/DX = 0.0 ! ! R15 R(12,13) 1.0974 -DE/DX = 0.0 ! ! R16 R(12,14) 1.0941 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0971 -DE/DX = 0.0 ! ! R18 R(15,17) 1.5538 -DE/DX = -0.0001 ! ! R19 R(15,19) 1.425 -DE/DX = 0.0001 ! ! R20 R(17,18) 1.0971 -DE/DX = 0.0 ! ! R21 R(17,20) 1.425 -DE/DX = 0.0001 ! ! R22 R(19,21) 1.4135 -DE/DX = 0.0 ! ! R23 R(20,21) 1.4135 -DE/DX = 0.0 ! ! R24 R(21,22) 1.0968 -DE/DX = 0.0 ! ! R25 R(21,23) 1.0997 -DE/DX = 0.0 ! ! A1 A(2,1,3) 124.0472 -DE/DX = 0.0 ! ! A2 A(2,1,5) 114.4405 -DE/DX = 0.0 ! ! A3 A(3,1,5) 121.5123 -DE/DX = 0.0 ! ! A4 A(1,2,4) 124.0472 -DE/DX = 0.0 ! ! A5 A(1,2,7) 114.4404 -DE/DX = 0.0 ! ! A6 A(4,2,7) 121.5123 -DE/DX = 0.0 ! ! A7 A(1,5,6) 112.5824 -DE/DX = 0.0 ! ! A8 A(1,5,9) 108.2594 -DE/DX = 0.0 ! ! A9 A(1,5,15) 108.8344 -DE/DX = 0.0 ! ! A10 A(6,5,9) 111.0692 -DE/DX = 0.0 ! ! A11 A(6,5,15) 109.7825 -DE/DX = 0.0 ! ! A12 A(9,5,15) 106.0772 -DE/DX = 0.0 ! ! A13 A(2,7,8) 112.5826 -DE/DX = 0.0 ! ! A14 A(2,7,12) 108.2601 -DE/DX = 0.0 ! ! A15 A(2,7,17) 108.8346 -DE/DX = 0.0 ! ! A16 A(8,7,12) 111.0689 -DE/DX = 0.0 ! ! A17 A(8,7,17) 109.7827 -DE/DX = 0.0 ! ! A18 A(12,7,17) 106.0762 -DE/DX = 0.0 ! ! A19 A(5,9,10) 109.2235 -DE/DX = 0.0 ! ! A20 A(5,9,11) 109.539 -DE/DX = 0.0 ! ! A21 A(5,9,12) 109.3727 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.8329 -DE/DX = 0.0 ! ! A23 A(10,9,12) 110.9799 -DE/DX = 0.0 ! ! A24 A(11,9,12) 110.8462 -DE/DX = 0.0 ! ! A25 A(7,12,9) 109.3728 -DE/DX = 0.0 ! ! A26 A(7,12,13) 109.5379 -DE/DX = 0.0 ! ! A27 A(7,12,14) 109.2244 -DE/DX = 0.0 ! ! A28 A(9,12,13) 110.8462 -DE/DX = 0.0 ! ! A29 A(9,12,14) 110.9801 -DE/DX = 0.0 ! ! A30 A(13,12,14) 106.8327 -DE/DX = 0.0 ! ! A31 A(5,15,16) 109.3558 -DE/DX = 0.0 ! ! A32 A(5,15,17) 109.5189 -DE/DX = 0.0 ! ! A33 A(5,15,19) 113.7501 -DE/DX = 0.0 ! ! A34 A(16,15,17) 111.9964 -DE/DX = 0.0 ! ! A35 A(16,15,19) 107.2746 -DE/DX = 0.0 ! ! A36 A(17,15,19) 104.9215 -DE/DX = 0.0 ! ! A37 A(7,17,15) 109.5187 -DE/DX = 0.0 ! ! A38 A(7,17,18) 109.3553 -DE/DX = 0.0 ! ! A39 A(7,17,20) 113.7509 -DE/DX = 0.0 ! ! A40 A(15,17,18) 111.9965 -DE/DX = 0.0 ! ! A41 A(15,17,20) 104.9214 -DE/DX = 0.0 ! ! A42 A(18,17,20) 107.2743 -DE/DX = 0.0 ! ! A43 A(15,19,21) 108.7575 -DE/DX = 0.0 ! ! A44 A(17,20,21) 108.7576 -DE/DX = 0.0 ! ! A45 A(19,21,20) 108.0349 -DE/DX = 0.0 ! ! A46 A(19,21,22) 108.8077 -DE/DX = 0.0 ! ! A47 A(19,21,23) 110.5274 -DE/DX = 0.0 ! ! A48 A(20,21,22) 108.8075 -DE/DX = 0.0 ! ! A49 A(20,21,23) 110.5277 -DE/DX = 0.0 ! ! A50 A(22,21,23) 110.0783 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) -0.0001 -DE/DX = 0.0 ! ! D2 D(3,1,2,7) -179.9497 -DE/DX = 0.0 ! ! D3 D(5,1,2,4) 179.9498 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 0.0002 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) -179.0751 -DE/DX = 0.0 ! ! D6 D(2,1,5,9) 57.7491 -DE/DX = 0.0 ! ! D7 D(2,1,5,15) -57.1267 -DE/DX = 0.0 ! ! D8 D(3,1,5,6) 0.8763 -DE/DX = 0.0 ! ! D9 D(3,1,5,9) -122.2996 -DE/DX = 0.0 ! ! D10 D(3,1,5,15) 122.8246 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) 179.0752 -DE/DX = 0.0 ! ! D12 D(1,2,7,12) -57.7487 -DE/DX = 0.0 ! ! D13 D(1,2,7,17) 57.1264 -DE/DX = 0.0 ! ! D14 D(4,2,7,8) -0.8758 -DE/DX = 0.0 ! ! D15 D(4,2,7,12) 122.3003 -DE/DX = 0.0 ! ! D16 D(4,2,7,17) -122.8247 -DE/DX = 0.0 ! ! D17 D(1,5,9,10) 66.9361 -DE/DX = 0.0 ! ! D18 D(1,5,9,11) -176.3736 -DE/DX = 0.0 ! ! D19 D(1,5,9,12) -54.7019 -DE/DX = 0.0 ! ! D20 D(6,5,9,10) -57.1509 -DE/DX = 0.0 ! ! D21 D(6,5,9,11) 59.5394 -DE/DX = 0.0 ! ! D22 D(6,5,9,12) -178.7888 -DE/DX = 0.0 ! ! D23 D(15,5,9,10) -176.3924 -DE/DX = 0.0 ! ! D24 D(15,5,9,11) -59.7021 -DE/DX = 0.0 ! ! D25 D(15,5,9,12) 61.9697 -DE/DX = 0.0 ! ! D26 D(1,5,15,16) 177.2904 -DE/DX = 0.0 ! ! D27 D(1,5,15,17) 54.2166 -DE/DX = 0.0 ! ! D28 D(1,5,15,19) -62.8132 -DE/DX = 0.0 ! ! D29 D(6,5,15,16) -59.0767 -DE/DX = 0.0 ! ! D30 D(6,5,15,17) 177.8494 -DE/DX = 0.0 ! ! D31 D(6,5,15,19) 60.8196 -DE/DX = 0.0 ! ! D32 D(9,5,15,16) 61.0061 -DE/DX = 0.0 ! ! D33 D(9,5,15,17) -62.0677 -DE/DX = 0.0 ! ! D34 D(9,5,15,19) -179.0975 -DE/DX = 0.0 ! ! D35 D(2,7,12,9) 54.6994 -DE/DX = 0.0 ! ! D36 D(2,7,12,13) 176.3706 -DE/DX = 0.0 ! ! D37 D(2,7,12,14) -66.9393 -DE/DX = 0.0 ! ! D38 D(8,7,12,9) 178.7869 -DE/DX = 0.0 ! ! D39 D(8,7,12,13) -59.5419 -DE/DX = 0.0 ! ! D40 D(8,7,12,14) 57.1481 -DE/DX = 0.0 ! ! D41 D(17,7,12,9) -61.9722 -DE/DX = 0.0 ! ! D42 D(17,7,12,13) 59.699 -DE/DX = 0.0 ! ! D43 D(17,7,12,14) 176.389 -DE/DX = 0.0 ! ! D44 D(2,7,17,15) -54.2164 -DE/DX = 0.0 ! ! D45 D(2,7,17,18) -177.29 -DE/DX = 0.0 ! ! D46 D(2,7,17,20) 62.8137 -DE/DX = 0.0 ! ! D47 D(8,7,17,15) -177.8496 -DE/DX = 0.0 ! ! D48 D(8,7,17,18) 59.0767 -DE/DX = 0.0 ! ! D49 D(8,7,17,20) -60.8196 -DE/DX = 0.0 ! ! D50 D(12,7,17,15) 62.0683 -DE/DX = 0.0 ! ! D51 D(12,7,17,18) -61.0054 -DE/DX = 0.0 ! ! D52 D(12,7,17,20) 179.0984 -DE/DX = 0.0 ! ! D53 D(5,9,12,7) 0.0017 -DE/DX = 0.0 ! ! D54 D(5,9,12,13) -120.8774 -DE/DX = 0.0 ! ! D55 D(5,9,12,14) 120.5754 -DE/DX = 0.0 ! ! D56 D(10,9,12,7) -120.5708 -DE/DX = 0.0 ! ! D57 D(10,9,12,13) 118.5502 -DE/DX = 0.0 ! ! D58 D(10,9,12,14) 0.003 -DE/DX = 0.0 ! ! D59 D(11,9,12,7) 120.8819 -DE/DX = 0.0 ! ! D60 D(11,9,12,13) 0.0029 -DE/DX = 0.0 ! ! D61 D(11,9,12,14) -118.5443 -DE/DX = 0.0 ! ! D62 D(5,15,17,7) -0.0002 -DE/DX = 0.0 ! ! D63 D(5,15,17,18) 121.4957 -DE/DX = 0.0 ! ! D64 D(5,15,17,20) -122.4591 -DE/DX = 0.0 ! ! D65 D(16,15,17,7) -121.4966 -DE/DX = 0.0 ! ! D66 D(16,15,17,18) -0.0007 -DE/DX = 0.0 ! ! D67 D(16,15,17,20) 116.0445 -DE/DX = 0.0 ! ! D68 D(19,15,17,7) 122.4578 -DE/DX = 0.0 ! ! D69 D(19,15,17,18) -116.0463 -DE/DX = 0.0 ! ! D70 D(19,15,17,20) -0.0011 -DE/DX = 0.0 ! ! D71 D(5,15,19,21) 106.8093 -DE/DX = 0.0 ! ! D72 D(16,15,19,21) -132.1238 -DE/DX = 0.0 ! ! D73 D(17,15,19,21) -12.8621 -DE/DX = 0.0 ! ! D74 D(7,17,20,21) -106.8078 -DE/DX = 0.0 ! ! D75 D(15,17,20,21) 12.8639 -DE/DX = 0.0 ! ! D76 D(18,17,20,21) 132.1256 -DE/DX = 0.0 ! ! D77 D(15,19,21,20) 21.4766 -DE/DX = 0.0 ! ! D78 D(15,19,21,22) 139.45 -DE/DX = 0.0 ! ! D79 D(15,19,21,23) -99.5673 -DE/DX = 0.0 ! ! D80 D(17,20,21,19) -21.4773 -DE/DX = 0.0 ! ! D81 D(17,20,21,22) -139.4509 -DE/DX = 0.0 ! ! D82 D(17,20,21,23) 99.5663 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-267|Freq|RB3LYP|6-31G(d)|C9H12O2|ST3515|23- Jan-2018|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 1G(d) Freq||Title Card Required||0,1|C,-0.1199464252,1.7193499157,-0.0 173149799|C,-0.1200991076,3.0580986799,-0.0169361068|H,-0.0502865343,1 .1112234129,-0.9151665855|H,-0.0505764944,3.6667499008,-0.9144425741|C ,-0.2249993425,1.0937675507,1.3541075114|H,-0.2059109304,0.0005314157, 1.3197328342|C,-0.2252894197,3.6828780142,1.354839634|H,-0.206453012,4 .7761379172,1.3210879007|C,-1.5309950997,1.6099938371,2.0271364539|H,- 2.3957295604,1.2183198073,1.4831130575|H,-1.5957255304,1.2191431938,3. 0505814301|C,-1.5311576845,3.1659730475,2.0275995635|H,-1.5959181899,3 .5562008578,3.0512809053|H,-2.3960013077,3.5577928188,1.4838550305|C,0 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FINISHED. -- HISTORY OF CHINESE WRITING TAI T'UNG, 13TH CENTURY Job cpu time: 0 days 0 hours 44 minutes 30.0 seconds. File lengths (MBytes): RWF= 101 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 23 17:43:43 2018.