Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4664. 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 20-Feb-2018 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactiv ity\Exercise 2\Exo_Product_OptFreq_6-31G.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 -0.79306 1.30238 -0.02951 H -0.81859 2.40916 -0.04058 C -2.02137 0.67103 -0.65897 H -2.80172 1.30835 -1.04279 C -2.02137 -0.67101 -0.65898 H -2.80173 -1.3083 -1.04283 C -0.79306 -1.30238 -0.02955 H -0.8186 -2.40916 -0.04065 C -0.69346 0.77206 1.42429 C -0.69346 -0.7721 1.42426 H 0.22534 1.16675 1.89397 H -1.54003 1.15925 2.01701 H -1.54003 -1.1593 2.01698 H 0.22534 -1.1668 1.89393 C 0.4176 -0.77874 -0.85069 H 0.45573 -1.23098 -1.86017 C 0.4176 0.77875 -0.85067 H 0.45572 1.23103 -1.86014 O 1.67512 -1.15782 -0.25114 O 1.67514 1.15782 -0.25114 C 2.29499 0. 0.33597 H 3.34969 -0.00001 0.02556 H 2.12039 -0.00001 1.4211 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1071 estimate D2E/DX2 ! ! R2 R(1,3) 1.5177 estimate D2E/DX2 ! ! R3 R(1,9) 1.5507 estimate D2E/DX2 ! ! R4 R(1,17) 1.5538 estimate D2E/DX2 ! ! R5 R(3,4) 1.0782 estimate D2E/DX2 ! ! R6 R(3,5) 1.342 estimate D2E/DX2 ! ! R7 R(5,6) 1.0782 estimate D2E/DX2 ! ! R8 R(5,7) 1.5177 estimate D2E/DX2 ! ! R9 R(7,8) 1.1071 estimate D2E/DX2 ! ! R10 R(7,10) 1.5507 estimate D2E/DX2 ! ! R11 R(7,15) 1.5538 estimate D2E/DX2 ! ! R12 R(9,10) 1.5442 estimate D2E/DX2 ! ! R13 R(9,11) 1.1048 estimate D2E/DX2 ! ! R14 R(9,12) 1.1036 estimate D2E/DX2 ! ! R15 R(10,13) 1.1036 estimate D2E/DX2 ! ! R16 R(10,14) 1.1048 estimate D2E/DX2 ! ! R17 R(15,16) 1.1068 estimate D2E/DX2 ! ! R18 R(15,17) 1.5575 estimate D2E/DX2 ! ! R19 R(15,19) 1.4438 estimate D2E/DX2 ! ! R20 R(17,18) 1.1068 estimate D2E/DX2 ! ! R21 R(17,20) 1.4438 estimate D2E/DX2 ! ! R22 R(19,21) 1.4386 estimate D2E/DX2 ! ! R23 R(20,21) 1.4386 estimate D2E/DX2 ! ! R24 R(21,22) 1.0994 estimate D2E/DX2 ! ! R25 R(21,23) 1.0991 estimate D2E/DX2 ! ! A1 A(2,1,3) 113.1436 estimate D2E/DX2 ! ! A2 A(2,1,9) 110.6542 estimate D2E/DX2 ! ! A3 A(2,1,17) 110.4619 estimate D2E/DX2 ! ! A4 A(3,1,9) 107.3695 estimate D2E/DX2 ! ! A5 A(3,1,17) 105.7368 estimate D2E/DX2 ! ! A6 A(9,1,17) 109.2795 estimate D2E/DX2 ! ! A7 A(1,3,4) 119.177 estimate D2E/DX2 ! ! A8 A(1,3,5) 114.5812 estimate D2E/DX2 ! ! A9 A(4,3,5) 126.2353 estimate D2E/DX2 ! ! A10 A(3,5,6) 126.2353 estimate D2E/DX2 ! ! A11 A(3,5,7) 114.5813 estimate D2E/DX2 ! ! A12 A(6,5,7) 119.177 estimate D2E/DX2 ! ! A13 A(5,7,8) 113.1435 estimate D2E/DX2 ! ! A14 A(5,7,10) 107.3694 estimate D2E/DX2 ! ! A15 A(5,7,15) 105.7371 estimate D2E/DX2 ! ! A16 A(8,7,10) 110.6543 estimate D2E/DX2 ! ! A17 A(8,7,15) 110.4619 estimate D2E/DX2 ! ! A18 A(10,7,15) 109.2792 estimate D2E/DX2 ! ! A19 A(1,9,10) 109.9971 estimate D2E/DX2 ! ! A20 A(1,9,11) 109.2568 estimate D2E/DX2 ! ! A21 A(1,9,12) 109.5283 estimate D2E/DX2 ! ! A22 A(10,9,11) 110.9319 estimate D2E/DX2 ! ! A23 A(10,9,12) 110.5393 estimate D2E/DX2 ! ! A24 A(11,9,12) 106.5161 estimate D2E/DX2 ! ! A25 A(7,10,9) 109.9971 estimate D2E/DX2 ! ! A26 A(7,10,13) 109.5282 estimate D2E/DX2 ! ! A27 A(7,10,14) 109.2568 estimate D2E/DX2 ! ! A28 A(9,10,13) 110.5393 estimate D2E/DX2 ! ! A29 A(9,10,14) 110.9319 estimate D2E/DX2 ! ! A30 A(13,10,14) 106.5162 estimate D2E/DX2 ! ! A31 A(7,15,16) 111.7866 estimate D2E/DX2 ! ! A32 A(7,15,17) 109.6948 estimate D2E/DX2 ! ! A33 A(7,15,19) 111.7596 estimate D2E/DX2 ! ! A34 A(16,15,17) 114.1178 estimate D2E/DX2 ! ! A35 A(16,15,19) 103.9721 estimate D2E/DX2 ! ! A36 A(17,15,19) 105.2217 estimate D2E/DX2 ! ! A37 A(1,17,15) 109.6948 estimate D2E/DX2 ! ! A38 A(1,17,18) 111.7863 estimate D2E/DX2 ! ! A39 A(1,17,20) 111.7602 estimate D2E/DX2 ! ! A40 A(15,17,18) 114.118 estimate D2E/DX2 ! ! A41 A(15,17,20) 105.2216 estimate D2E/DX2 ! ! A42 A(18,17,20) 103.9719 estimate D2E/DX2 ! ! A43 A(15,19,21) 109.4789 estimate D2E/DX2 ! ! A44 A(17,20,21) 109.4789 estimate D2E/DX2 ! ! A45 A(19,21,20) 107.1901 estimate D2E/DX2 ! ! A46 A(19,21,22) 107.3452 estimate D2E/DX2 ! ! A47 A(19,21,23) 109.5414 estimate D2E/DX2 ! ! A48 A(20,21,22) 107.345 estimate D2E/DX2 ! ! A49 A(20,21,23) 109.5417 estimate D2E/DX2 ! ! A50 A(22,21,23) 115.5407 estimate D2E/DX2 ! ! D1 D(2,1,3,4) -0.7693 estimate D2E/DX2 ! ! D2 D(2,1,3,5) -179.8995 estimate D2E/DX2 ! ! D3 D(9,1,3,4) 121.6171 estimate D2E/DX2 ! ! D4 D(9,1,3,5) -57.513 estimate D2E/DX2 ! ! D5 D(17,1,3,4) -121.7953 estimate D2E/DX2 ! ! D6 D(17,1,3,5) 59.0745 estimate D2E/DX2 ! ! D7 D(2,1,9,10) 178.6331 estimate D2E/DX2 ! ! D8 D(2,1,9,11) -59.3721 estimate D2E/DX2 ! ! D9 D(2,1,9,12) 56.9501 estimate D2E/DX2 ! ! D10 D(3,1,9,10) 54.7145 estimate D2E/DX2 ! ! D11 D(3,1,9,11) 176.7094 estimate D2E/DX2 ! ! D12 D(3,1,9,12) -66.9684 estimate D2E/DX2 ! ! D13 D(17,1,9,10) -59.5202 estimate D2E/DX2 ! ! D14 D(17,1,9,11) 62.4747 estimate D2E/DX2 ! ! D15 D(17,1,9,12) 178.7969 estimate D2E/DX2 ! ! D16 D(2,1,17,15) -178.702 estimate D2E/DX2 ! ! D17 D(2,1,17,18) -51.0793 estimate D2E/DX2 ! ! D18 D(2,1,17,20) 64.9934 estimate D2E/DX2 ! ! D19 D(3,1,17,15) -55.9515 estimate D2E/DX2 ! ! D20 D(3,1,17,18) 71.6713 estimate D2E/DX2 ! ! D21 D(3,1,17,20) -172.256 estimate D2E/DX2 ! ! D22 D(9,1,17,15) 59.3353 estimate D2E/DX2 ! ! D23 D(9,1,17,18) -173.0419 estimate D2E/DX2 ! ! D24 D(9,1,17,20) -56.9692 estimate D2E/DX2 ! ! D25 D(1,3,5,6) 179.0587 estimate D2E/DX2 ! ! D26 D(1,3,5,7) -0.0003 estimate D2E/DX2 ! ! D27 D(4,3,5,6) 0.0002 estimate D2E/DX2 ! ! D28 D(4,3,5,7) -179.0587 estimate D2E/DX2 ! ! D29 D(3,5,7,8) 179.8997 estimate D2E/DX2 ! ! D30 D(3,5,7,10) 57.5133 estimate D2E/DX2 ! ! D31 D(3,5,7,15) -59.0739 estimate D2E/DX2 ! ! D32 D(6,5,7,8) 0.7691 estimate D2E/DX2 ! ! D33 D(6,5,7,10) -121.6173 estimate D2E/DX2 ! ! D34 D(6,5,7,15) 121.7954 estimate D2E/DX2 ! ! D35 D(5,7,10,9) -54.7143 estimate D2E/DX2 ! ! D36 D(5,7,10,13) 66.9685 estimate D2E/DX2 ! ! D37 D(5,7,10,14) -176.7093 estimate D2E/DX2 ! ! D38 D(8,7,10,9) -178.6327 estimate D2E/DX2 ! ! D39 D(8,7,10,13) -56.9499 estimate D2E/DX2 ! ! D40 D(8,7,10,14) 59.3723 estimate D2E/DX2 ! ! D41 D(15,7,10,9) 59.5205 estimate D2E/DX2 ! ! D42 D(15,7,10,13) -178.7966 estimate D2E/DX2 ! ! D43 D(15,7,10,14) -62.4744 estimate D2E/DX2 ! ! D44 D(5,7,15,16) -71.6721 estimate D2E/DX2 ! ! D45 D(5,7,15,17) 55.9507 estimate D2E/DX2 ! ! D46 D(5,7,15,19) 172.2551 estimate D2E/DX2 ! ! D47 D(8,7,15,16) 51.0786 estimate D2E/DX2 ! ! D48 D(8,7,15,17) 178.7014 estimate D2E/DX2 ! ! D49 D(8,7,15,19) -64.9942 estimate D2E/DX2 ! ! D50 D(10,7,15,16) 173.0412 estimate D2E/DX2 ! ! D51 D(10,7,15,17) -59.336 estimate D2E/DX2 ! ! D52 D(10,7,15,19) 56.9684 estimate D2E/DX2 ! ! D53 D(1,9,10,7) -0.0002 estimate D2E/DX2 ! ! D54 D(1,9,10,13) -121.0785 estimate D2E/DX2 ! ! D55 D(1,9,10,14) 120.9945 estimate D2E/DX2 ! ! D56 D(11,9,10,7) -120.9948 estimate D2E/DX2 ! ! D57 D(11,9,10,13) 117.9268 estimate D2E/DX2 ! ! D58 D(11,9,10,14) -0.0002 estimate D2E/DX2 ! ! D59 D(12,9,10,7) 121.0783 estimate D2E/DX2 ! ! D60 D(12,9,10,13) 0.0 estimate D2E/DX2 ! ! D61 D(12,9,10,14) -117.927 estimate D2E/DX2 ! ! D62 D(7,15,17,1) 0.0005 estimate D2E/DX2 ! ! D63 D(7,15,17,18) -126.3102 estimate D2E/DX2 ! ! D64 D(7,15,17,20) 120.3631 estimate D2E/DX2 ! ! D65 D(16,15,17,1) 126.3114 estimate D2E/DX2 ! ! D66 D(16,15,17,18) 0.0008 estimate D2E/DX2 ! ! D67 D(16,15,17,20) -113.326 estimate D2E/DX2 ! ! D68 D(19,15,17,1) -120.3615 estimate D2E/DX2 ! ! D69 D(19,15,17,18) 113.3279 estimate D2E/DX2 ! ! D70 D(19,15,17,20) 0.0011 estimate D2E/DX2 ! ! D71 D(7,15,19,21) -107.8011 estimate D2E/DX2 ! ! D72 D(16,15,19,21) 131.4602 estimate D2E/DX2 ! ! D73 D(17,15,19,21) 11.1896 estimate D2E/DX2 ! ! D74 D(1,17,20,21) 107.7995 estimate D2E/DX2 ! ! D75 D(15,17,20,21) -11.1914 estimate D2E/DX2 ! ! D76 D(18,17,20,21) -131.462 estimate D2E/DX2 ! ! D77 D(15,19,21,20) -18.3925 estimate D2E/DX2 ! ! D78 D(15,19,21,22) -133.4517 estimate D2E/DX2 ! ! D79 D(15,19,21,23) 100.3802 estimate D2E/DX2 ! ! D80 D(17,20,21,19) 18.3932 estimate D2E/DX2 ! ! D81 D(17,20,21,22) 133.4526 estimate D2E/DX2 ! ! D82 D(17,20,21,23) -100.3793 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 -0.793056 1.302378 -0.029513 2 1 0 -0.818585 2.409164 -0.040576 3 6 0 -2.021369 0.671034 -0.658965 4 1 0 -2.801720 1.308347 -1.042789 5 6 0 -2.021374 -0.671006 -0.658982 6 1 0 -2.801729 -1.308304 -1.042826 7 6 0 -0.793064 -1.302376 -0.029552 8 1 0 -0.818602 -2.409161 -0.040649 9 6 0 -0.693458 0.772058 1.424285 10 6 0 -0.693460 -0.772098 1.424263 11 1 0 0.225339 1.166746 1.893967 12 1 0 -1.540027 1.159247 2.017013 13 1 0 -1.540030 -1.159301 2.016981 14 1 0 0.225337 -1.166803 1.893931 15 6 0 0.417595 -0.778735 -0.850691 16 1 0 0.455728 -1.230981 -1.860165 17 6 0 0.417596 0.778754 -0.850674 18 1 0 0.455716 1.231025 -1.860137 19 8 0 1.675124 -1.157818 -0.251142 20 8 0 1.675138 1.157818 -0.251140 21 6 0 2.294989 -0.000004 0.335971 22 1 0 3.349690 -0.000008 0.025557 23 1 0 2.120387 -0.000007 1.421102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107136 0.000000 3 C 1.517748 2.202315 0.000000 4 H 2.249777 2.479728 1.078163 0.000000 5 C 2.408161 3.364012 1.342040 2.161963 0.000000 6 H 3.446336 4.330928 2.161964 2.616651 1.078165 7 C 2.604754 3.711644 2.408161 3.446335 1.517747 8 H 3.711644 4.818325 3.364010 4.330925 2.202312 9 C 1.550706 2.200361 2.472546 3.289199 2.861083 10 C 2.535120 3.504545 2.861086 3.854784 2.472546 11 H 2.180665 2.525042 3.436697 4.219914 3.865566 12 H 2.183282 2.513254 2.762408 3.313078 3.277571 13 H 3.287244 4.181862 3.277575 4.128358 2.762409 14 H 3.291446 4.197574 3.865567 4.890170 3.436698 15 C 2.543824 3.513848 2.843789 3.841458 2.448863 16 H 3.365807 4.264438 3.346125 4.210375 2.809350 17 C 1.553759 2.200600 2.448858 3.268237 2.843787 18 H 2.217139 2.514489 2.809333 3.359304 3.346113 19 O 3.491933 4.357325 4.144283 5.172118 3.750656 20 O 2.482337 2.798010 3.750659 4.548805 4.144289 21 C 3.371320 3.954772 4.480082 5.439596 4.480085 22 H 4.342993 4.814873 5.455927 6.379107 5.455929 23 H 3.505516 4.071629 4.683067 5.657710 4.683073 6 7 8 9 10 6 H 0.000000 7 C 2.249777 0.000000 8 H 2.479725 1.107135 0.000000 9 C 3.854783 2.535121 3.504547 0.000000 10 C 3.289201 1.550708 2.200364 1.544156 0.000000 11 H 4.890170 3.291449 4.197578 1.104793 2.196345 12 H 4.128355 3.287243 4.181861 1.103595 2.190462 13 H 3.313081 2.183283 2.513255 2.190461 1.103595 14 H 4.219916 2.180667 2.525047 2.196346 1.104793 15 C 3.268242 1.553758 2.200600 2.968992 2.531779 16 H 3.359323 2.217143 2.514491 4.015022 3.509797 17 C 3.841456 2.543824 3.513848 2.531783 2.968994 18 H 4.210361 3.365801 4.264432 3.509798 4.015021 19 O 4.548804 2.482328 2.798006 3.484488 2.926765 20 O 5.172124 3.491945 4.357337 2.926791 3.484510 21 C 5.439601 3.371328 3.954786 3.272816 3.272818 22 H 6.379109 4.342996 4.814879 4.347364 4.347363 23 H 5.657721 3.505533 4.071658 2.917845 2.917854 11 12 13 14 15 11 H 0.000000 12 H 1.769665 0.000000 13 H 2.922696 2.318548 0.000000 14 H 2.333549 2.922699 1.769666 0.000000 15 C 3.369719 3.976403 3.492946 2.778581 0.000000 16 H 4.460457 4.972800 4.361244 3.761706 1.106805 17 C 2.778589 3.492949 3.976406 3.369720 1.557489 18 H 3.761715 4.361242 4.972796 4.460457 2.249349 19 O 3.479507 4.566236 3.934666 2.589073 1.443794 20 O 2.589108 3.934693 4.566259 3.479528 2.385605 21 C 2.841146 4.344780 4.344782 2.841147 2.353550 22 H 3.822805 5.405470 5.405469 3.822802 3.157754 23 H 2.275109 3.885564 3.885574 2.275125 2.943970 16 17 18 19 20 16 H 0.000000 17 C 2.249347 0.000000 18 H 2.462006 1.106805 0.000000 19 O 2.020207 2.385608 3.127682 0.000000 20 O 3.127664 1.443794 2.020203 2.315636 0.000000 21 C 3.117884 2.353549 3.117892 1.438564 1.438564 22 H 3.666914 3.157757 3.666929 2.054570 2.054567 23 H 3.879832 2.943965 3.879832 2.082111 2.082114 21 22 23 21 C 0.000000 22 H 1.099432 0.000000 23 H 1.099088 1.859767 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 -0.793056 1.302378 -0.029513 2 1 0 -0.818585 2.409164 -0.040576 3 6 0 -2.021369 0.671034 -0.658965 4 1 0 -2.801720 1.308347 -1.042789 5 6 0 -2.021374 -0.671006 -0.658982 6 1 0 -2.801729 -1.308304 -1.042826 7 6 0 -0.793064 -1.302376 -0.029552 8 1 0 -0.818602 -2.409161 -0.040649 9 6 0 -0.693458 0.772058 1.424285 10 6 0 -0.693460 -0.772098 1.424263 11 1 0 0.225339 1.166746 1.893967 12 1 0 -1.540027 1.159247 2.017013 13 1 0 -1.540030 -1.159301 2.016981 14 1 0 0.225337 -1.166803 1.893931 15 6 0 0.417595 -0.778735 -0.850691 16 1 0 0.455728 -1.230981 -1.860165 17 6 0 0.417596 0.778754 -0.850674 18 1 0 0.455716 1.231025 -1.860137 19 8 0 1.675124 -1.157818 -0.251142 20 8 0 1.675138 1.157818 -0.251140 21 6 0 2.294989 -0.000004 0.335971 22 1 0 3.349690 -0.000008 0.025557 23 1 0 2.120387 -0.000007 1.421102 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9949387 1.1848915 1.0821329 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 675.1379101736 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 7.04D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.580170157 A.U. after 12 cycles NFock= 12 Conv=0.76D-08 -V/T= 2.0096 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14763 -19.14763 -10.27742 -10.24073 -10.24055 Alpha occ. eigenvalues -- -10.19395 -10.19392 -10.18545 -10.18462 -10.18383 Alpha occ. eigenvalues -- -10.18364 -1.06640 -0.98006 -0.86154 -0.74916 Alpha occ. eigenvalues -- -0.74811 -0.74032 -0.63807 -0.61420 -0.59073 Alpha occ. eigenvalues -- -0.58676 -0.52513 -0.50800 -0.49501 -0.47925 Alpha occ. eigenvalues -- -0.44841 -0.43076 -0.42885 -0.40657 -0.40355 Alpha occ. eigenvalues -- -0.39713 -0.38516 -0.37263 -0.35264 -0.32930 Alpha occ. eigenvalues -- -0.32199 -0.30264 -0.30191 -0.26082 -0.25983 Alpha occ. eigenvalues -- -0.23695 Alpha virt. eigenvalues -- 0.01186 0.07740 0.09617 0.10964 0.12297 Alpha virt. eigenvalues -- 0.13059 0.13836 0.14129 0.15496 0.17105 Alpha virt. eigenvalues -- 0.17111 0.17183 0.19826 0.20078 0.21005 Alpha virt. eigenvalues -- 0.21291 0.22473 0.22576 0.24149 0.24390 Alpha virt. eigenvalues -- 0.25304 0.27978 0.31429 0.34448 0.39523 Alpha virt. eigenvalues -- 0.42260 0.48622 0.49998 0.51476 0.53135 Alpha virt. eigenvalues -- 0.54807 0.55663 0.56263 0.59282 0.59886 Alpha virt. eigenvalues -- 0.60435 0.62277 0.63955 0.64070 0.66158 Alpha virt. eigenvalues -- 0.67636 0.67882 0.71029 0.71287 0.76817 Alpha virt. eigenvalues -- 0.79116 0.80529 0.80981 0.82928 0.83011 Alpha virt. eigenvalues -- 0.83961 0.84423 0.85291 0.85982 0.86572 Alpha virt. eigenvalues -- 0.88001 0.89805 0.91346 0.91364 0.93350 Alpha virt. eigenvalues -- 0.93755 0.94216 0.96161 1.03108 1.03667 Alpha virt. eigenvalues -- 1.07407 1.10338 1.11329 1.16164 1.17377 Alpha virt. eigenvalues -- 1.20416 1.22199 1.25952 1.30560 1.33187 Alpha virt. eigenvalues -- 1.37705 1.39371 1.49003 1.49440 1.53752 Alpha virt. eigenvalues -- 1.58186 1.58963 1.63596 1.64068 1.67749 Alpha virt. eigenvalues -- 1.69805 1.71826 1.73106 1.76146 1.77611 Alpha virt. eigenvalues -- 1.79279 1.82330 1.82694 1.86580 1.89715 Alpha virt. eigenvalues -- 1.92386 1.93225 1.96642 1.99087 2.00904 Alpha virt. eigenvalues -- 2.02534 2.04851 2.05064 2.07263 2.10157 Alpha virt. eigenvalues -- 2.11847 2.12480 2.18816 2.19881 2.20278 Alpha virt. eigenvalues -- 2.23595 2.25159 2.30645 2.35091 2.37163 Alpha virt. eigenvalues -- 2.38495 2.40635 2.42829 2.43776 2.44727 Alpha virt. eigenvalues -- 2.47305 2.53451 2.57492 2.60875 2.66172 Alpha virt. eigenvalues -- 2.66692 2.69711 2.69733 2.73103 2.77432 Alpha virt. eigenvalues -- 2.78671 2.82349 2.87194 2.89517 2.91320 Alpha virt. eigenvalues -- 2.99839 3.15208 3.99752 4.17101 4.18443 Alpha virt. eigenvalues -- 4.26443 4.28146 4.41670 4.42831 4.55710 Alpha virt. eigenvalues -- 4.56501 4.70944 5.02850 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.068128 0.369554 0.343028 -0.044068 -0.049415 0.005332 2 H 0.369554 0.608524 -0.033904 -0.006161 0.006466 -0.000115 3 C 0.343028 -0.033904 4.983987 0.367388 0.652723 -0.047092 4 H -0.044068 -0.006161 0.367388 0.592865 -0.047092 -0.006086 5 C -0.049415 0.006466 0.652723 -0.047092 4.983985 0.367388 6 H 0.005332 -0.000115 -0.047092 -0.006086 0.367388 0.592865 7 C 0.008574 -0.000038 -0.049415 0.005332 0.343030 -0.044068 8 H -0.000038 0.000001 0.006466 -0.000115 -0.033904 -0.006161 9 C 0.345125 -0.040293 -0.027276 0.003723 -0.034146 -0.000178 10 C -0.039875 0.005117 -0.034146 -0.000178 -0.027276 0.003723 11 H -0.033156 -0.001191 0.005230 -0.000204 0.000925 0.000021 12 H -0.030137 -0.002431 -0.004722 0.000541 0.002036 -0.000009 13 H 0.001718 -0.000147 0.002036 -0.000009 -0.004721 0.000541 14 H 0.001511 -0.000133 0.000925 0.000021 0.005230 -0.000204 15 C -0.046596 0.005106 -0.016837 -0.000007 -0.036280 0.002530 16 H 0.003151 -0.000130 0.001162 0.000006 0.001917 0.000256 17 C 0.344473 -0.035564 -0.036279 0.002530 -0.016837 -0.000007 18 H -0.057192 -0.004831 0.001917 0.000256 0.001162 0.000006 19 O -0.001103 -0.000068 0.000858 0.000003 0.002649 -0.000059 20 O -0.046748 0.000921 0.002649 -0.000059 0.000858 0.000003 21 C 0.000741 -0.000360 -0.000137 0.000001 -0.000137 0.000001 22 H -0.000398 -0.000002 0.000015 0.000000 0.000015 0.000000 23 H 0.002587 0.000075 -0.000113 0.000001 -0.000113 0.000001 7 8 9 10 11 12 1 C 0.008574 -0.000038 0.345125 -0.039875 -0.033156 -0.030137 2 H -0.000038 0.000001 -0.040293 0.005117 -0.001191 -0.002431 3 C -0.049415 0.006466 -0.027276 -0.034146 0.005230 -0.004722 4 H 0.005332 -0.000115 0.003723 -0.000178 -0.000204 0.000541 5 C 0.343030 -0.033904 -0.034146 -0.027276 0.000925 0.002036 6 H -0.044068 -0.006161 -0.000178 0.003723 0.000021 -0.000009 7 C 5.068126 0.369554 -0.039875 0.345124 0.001511 0.001718 8 H 0.369554 0.608524 0.005117 -0.040293 -0.000133 -0.000147 9 C -0.039875 0.005117 5.092595 0.356045 0.360277 0.368140 10 C 0.345124 -0.040293 0.356045 5.092597 -0.034265 -0.031221 11 H 0.001511 -0.000133 0.360277 -0.034265 0.592678 -0.035494 12 H 0.001718 -0.000147 0.368140 -0.031221 -0.035494 0.593583 13 H -0.030137 -0.002431 -0.031221 0.368139 0.004334 -0.011336 14 H -0.033156 -0.001191 -0.034265 0.360277 -0.010888 0.004334 15 C 0.344474 -0.035564 -0.024037 -0.025016 0.002705 0.000180 16 H -0.057191 -0.004831 0.000035 0.005565 -0.000033 0.000008 17 C -0.046595 0.005106 -0.025016 -0.024037 -0.010022 0.004390 18 H 0.003151 -0.000130 0.005565 0.000035 0.000240 -0.000132 19 O -0.046749 0.000921 0.000943 -0.002150 -0.000407 -0.000018 20 O -0.001103 -0.000068 -0.002149 0.000942 0.010302 0.000185 21 C 0.000742 -0.000360 0.000536 0.000536 -0.000874 0.000027 22 H -0.000398 -0.000002 0.000144 0.000144 0.000142 -0.000002 23 H 0.002587 0.000075 -0.000994 -0.000994 0.000131 0.000003 13 14 15 16 17 18 1 C 0.001718 0.001511 -0.046596 0.003151 0.344473 -0.057192 2 H -0.000147 -0.000133 0.005106 -0.000130 -0.035564 -0.004831 3 C 0.002036 0.000925 -0.016837 0.001162 -0.036279 0.001917 4 H -0.000009 0.000021 -0.000007 0.000006 0.002530 0.000256 5 C -0.004721 0.005230 -0.036280 0.001917 -0.016837 0.001162 6 H 0.000541 -0.000204 0.002530 0.000256 -0.000007 0.000006 7 C -0.030137 -0.033156 0.344474 -0.057191 -0.046595 0.003151 8 H -0.002431 -0.001191 -0.035564 -0.004831 0.005106 -0.000130 9 C -0.031221 -0.034265 -0.024037 0.000035 -0.025016 0.005565 10 C 0.368139 0.360277 -0.025016 0.005565 -0.024037 0.000035 11 H 0.004334 -0.010888 0.002705 -0.000033 -0.010022 0.000240 12 H -0.011336 0.004334 0.000180 0.000008 0.004390 -0.000132 13 H 0.593584 -0.035494 0.004390 -0.000132 0.000180 0.000008 14 H -0.035494 0.592676 -0.010023 0.000240 0.002705 -0.000033 15 C 0.004390 -0.010023 4.901050 0.374885 0.326150 -0.034093 16 H -0.000132 0.000240 0.374885 0.607887 -0.034093 -0.005353 17 C 0.000180 0.002705 0.326150 -0.034093 4.901048 0.374885 18 H 0.000008 -0.000033 -0.034093 -0.005353 0.374885 0.607886 19 O 0.000185 0.010303 0.219206 -0.044322 -0.031230 0.002534 20 O -0.000018 -0.000407 -0.031231 0.002534 0.219206 -0.044322 21 C 0.000027 -0.000875 -0.053677 0.005780 -0.053677 0.005780 22 H -0.000002 0.000142 0.002731 0.000199 0.002731 0.000199 23 H 0.000003 0.000131 0.002409 -0.000563 0.002409 -0.000563 19 20 21 22 23 1 C -0.001103 -0.046748 0.000741 -0.000398 0.002587 2 H -0.000068 0.000921 -0.000360 -0.000002 0.000075 3 C 0.000858 0.002649 -0.000137 0.000015 -0.000113 4 H 0.000003 -0.000059 0.000001 0.000000 0.000001 5 C 0.002649 0.000858 -0.000137 0.000015 -0.000113 6 H -0.000059 0.000003 0.000001 0.000000 0.000001 7 C -0.046749 -0.001103 0.000742 -0.000398 0.002587 8 H 0.000921 -0.000068 -0.000360 -0.000002 0.000075 9 C 0.000943 -0.002149 0.000536 0.000144 -0.000994 10 C -0.002150 0.000942 0.000536 0.000144 -0.000994 11 H -0.000407 0.010302 -0.000874 0.000142 0.000131 12 H -0.000018 0.000185 0.000027 -0.000002 0.000003 13 H 0.000185 -0.000018 0.000027 -0.000002 0.000003 14 H 0.010303 -0.000407 -0.000875 0.000142 0.000131 15 C 0.219206 -0.031231 -0.053677 0.002731 0.002409 16 H -0.044322 0.002534 0.005780 0.000199 -0.000563 17 C -0.031230 0.219206 -0.053677 0.002731 0.002409 18 H 0.002534 -0.044322 0.005780 0.000199 -0.000563 19 O 8.286450 -0.046009 0.254724 -0.034376 -0.052578 20 O -0.046009 8.286448 0.254726 -0.034377 -0.052578 21 C 0.254724 0.254726 4.660918 0.371788 0.347689 22 H -0.034376 -0.034377 0.371788 0.604698 -0.062523 23 H -0.052578 -0.052578 0.347689 -0.062523 0.684134 Mulliken charges: 1 1 C -0.145198 2 H 0.129606 3 C -0.118464 4 H 0.131313 5 C -0.118463 6 H 0.131313 7 C -0.145198 8 H 0.129606 9 C -0.278794 10 C -0.278794 11 H 0.148172 12 H 0.140503 13 H 0.140502 14 H 0.148173 15 C 0.127543 16 H 0.143024 17 C 0.127544 18 H 0.143024 19 O -0.519706 20 O -0.519706 21 C 0.206081 22 H 0.149134 23 H 0.128785 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.015592 3 C 0.012849 5 C 0.012850 7 C -0.015592 9 C 0.009881 10 C 0.009882 15 C 0.270567 17 C 0.270568 19 O -0.519706 20 O -0.519706 21 C 0.483999 Electronic spatial extent (au): = 1324.6680 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3615 Y= 0.0000 Z= 0.1167 Tot= 1.3665 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.5398 YY= -66.7334 ZZ= -63.3261 XY= 0.0000 XZ= 2.0260 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3267 YY= -1.8670 ZZ= 1.5403 XY= 0.0000 XZ= 2.0260 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 19.3006 YYY= 0.0002 ZZZ= -2.6956 XYY= -9.5757 XXY= -0.0002 XXZ= 1.7796 XZZ= 6.5550 YZZ= 0.0000 YYZ= -2.7122 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -845.8391 YYYY= -450.9296 ZZZZ= -383.4842 XXXY= -0.0005 XXXZ= 15.5396 YYYX= -0.0001 YYYZ= 0.0000 ZZZX= -8.5290 ZZZY= 0.0001 XXYY= -233.9822 XXZZ= -209.3977 YYZZ= -136.5661 XXYZ= 0.0001 YYXZ= 4.0912 ZZXY= 0.0001 N-N= 6.751379101736D+02 E-N=-2.515440763289D+03 KE= 4.958037252777D+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 -0.002725854 0.001816396 -0.004851841 2 1 0.000220027 -0.008646820 -0.001011627 3 6 0.004560543 -0.001287723 0.002552270 4 1 -0.006968250 -0.000391151 -0.003534575 5 6 0.004560354 0.001287362 0.002550978 6 1 -0.006967739 0.000391807 -0.003534179 7 6 -0.002726066 -0.001815666 -0.004850989 8 1 0.000220315 0.008646619 -0.001011080 9 6 0.003386622 0.007546787 0.007592699 10 6 0.003385905 -0.007547673 0.007592199 11 1 -0.005286607 -0.001210930 -0.002942714 12 1 0.003989735 -0.000769554 -0.004259337 13 1 0.003989929 0.000769702 -0.004259346 14 1 -0.005286810 0.001211137 -0.002942805 15 6 0.012781312 -0.007490008 0.002815317 16 1 -0.006815439 0.006259923 0.006245972 17 6 0.012782014 0.007489646 0.002815514 18 1 -0.006815340 -0.006260351 0.006245740 19 8 0.003188409 0.013098175 0.004402398 20 8 0.003187686 -0.013097888 0.004403315 21 6 -0.018833369 0.000000150 -0.023553410 22 1 -0.001346216 -0.000000074 0.009541739 23 1 0.007518838 0.000000133 -0.000006239 ------------------------------------------------------------------- Cartesian Forces: Max 0.023553410 RMS 0.006553336 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.013072631 RMS 0.003038512 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 --- 0.00363 0.00609 0.01171 0.01258 0.01617 Eigenvalues --- 0.01886 0.01898 0.02726 0.03110 0.03629 Eigenvalues --- 0.03937 0.04346 0.04368 0.04909 0.04954 Eigenvalues --- 0.05167 0.05228 0.05501 0.06857 0.07170 Eigenvalues --- 0.07701 0.07765 0.07850 0.07851 0.08376 Eigenvalues --- 0.08432 0.08737 0.09519 0.10108 0.10366 Eigenvalues --- 0.11512 0.11978 0.12057 0.15986 0.15998 Eigenvalues --- 0.16291 0.18921 0.20784 0.23749 0.24149 Eigenvalues --- 0.25432 0.25786 0.27146 0.27713 0.27808 Eigenvalues --- 0.29934 0.32905 0.32905 0.32941 0.32941 Eigenvalues --- 0.33158 0.33158 0.33288 0.33288 0.33745 Eigenvalues --- 0.33783 0.36138 0.36217 0.36217 0.36263 Eigenvalues --- 0.39151 0.39360 0.50944 RFO step: Lambda=-7.83274716D-03 EMin= 3.62577118D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02386375 RMS(Int)= 0.00060808 Iteration 2 RMS(Cart)= 0.00054868 RMS(Int)= 0.00029754 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00029754 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09218 -0.00864 0.00000 -0.02564 -0.02564 2.06654 R2 2.86813 0.00118 0.00000 0.00196 0.00191 2.87004 R3 2.93041 -0.00016 0.00000 0.00122 0.00114 2.93155 R4 2.93618 -0.00190 0.00000 -0.00692 -0.00681 2.92937 R5 2.03743 0.00607 0.00000 0.01641 0.01641 2.05384 R6 2.53609 -0.00451 0.00000 -0.01019 -0.01030 2.52579 R7 2.03744 0.00607 0.00000 0.01640 0.01640 2.05384 R8 2.86813 0.00118 0.00000 0.00196 0.00192 2.87004 R9 2.09218 -0.00864 0.00000 -0.02564 -0.02564 2.06654 R10 2.93041 -0.00016 0.00000 0.00121 0.00114 2.93155 R11 2.93618 -0.00190 0.00000 -0.00692 -0.00681 2.92937 R12 2.91803 0.00362 0.00000 0.01765 0.01742 2.93545 R13 2.08776 -0.00608 0.00000 -0.01791 -0.01791 2.06985 R14 2.08549 -0.00562 0.00000 -0.01649 -0.01649 2.06900 R15 2.08549 -0.00562 0.00000 -0.01649 -0.01649 2.06900 R16 2.08776 -0.00608 0.00000 -0.01791 -0.01791 2.06984 R17 2.09156 -0.00849 0.00000 -0.02517 -0.02517 2.06639 R18 2.94323 -0.00463 0.00000 -0.01543 -0.01525 2.92798 R19 2.72838 -0.00482 0.00000 -0.01178 -0.01183 2.71655 R20 2.09156 -0.00849 0.00000 -0.02517 -0.02517 2.06639 R21 2.72838 -0.00482 0.00000 -0.01178 -0.01183 2.71655 R22 2.71849 -0.01307 0.00000 -0.03315 -0.03302 2.68548 R23 2.71849 -0.01307 0.00000 -0.03315 -0.03302 2.68548 R24 2.07763 -0.00398 0.00000 -0.01154 -0.01154 2.06609 R25 2.07698 -0.00120 0.00000 -0.00348 -0.00348 2.07350 A1 1.97473 -0.00102 0.00000 -0.01280 -0.01276 1.96196 A2 1.93128 -0.00011 0.00000 0.00329 0.00318 1.93446 A3 1.92792 -0.00021 0.00000 -0.01014 -0.01018 1.91774 A4 1.87395 0.00149 0.00000 0.01242 0.01245 1.88640 A5 1.84546 0.00091 0.00000 0.01531 0.01533 1.86078 A6 1.90729 -0.00100 0.00000 -0.00720 -0.00722 1.90007 A7 2.08003 0.00511 0.00000 0.03289 0.03292 2.11295 A8 1.99982 -0.00017 0.00000 -0.00583 -0.00589 1.99393 A9 2.20322 -0.00493 0.00000 -0.02699 -0.02697 2.17625 A10 2.20322 -0.00493 0.00000 -0.02699 -0.02697 2.17625 A11 1.99982 -0.00017 0.00000 -0.00583 -0.00589 1.99393 A12 2.08003 0.00511 0.00000 0.03289 0.03292 2.11295 A13 1.97473 -0.00102 0.00000 -0.01279 -0.01276 1.96196 A14 1.87395 0.00149 0.00000 0.01242 0.01245 1.88640 A15 1.84546 0.00091 0.00000 0.01531 0.01533 1.86079 A16 1.93128 -0.00011 0.00000 0.00328 0.00318 1.93446 A17 1.92792 -0.00021 0.00000 -0.01014 -0.01018 1.91775 A18 1.90728 -0.00100 0.00000 -0.00719 -0.00721 1.90007 A19 1.91981 -0.00144 0.00000 -0.01044 -0.01045 1.90936 A20 1.90689 0.00013 0.00000 -0.00069 -0.00062 1.90627 A21 1.91163 -0.00082 0.00000 -0.01314 -0.01310 1.89853 A22 1.93613 0.00126 0.00000 0.01250 0.01241 1.94854 A23 1.92928 0.00113 0.00000 0.00998 0.00990 1.93918 A24 1.85906 -0.00024 0.00000 0.00183 0.00170 1.86075 A25 1.91981 -0.00144 0.00000 -0.01044 -0.01045 1.90936 A26 1.91163 -0.00082 0.00000 -0.01314 -0.01310 1.89853 A27 1.90689 0.00013 0.00000 -0.00069 -0.00062 1.90627 A28 1.92927 0.00113 0.00000 0.00998 0.00990 1.93918 A29 1.93613 0.00126 0.00000 0.01250 0.01241 1.94854 A30 1.85906 -0.00024 0.00000 0.00183 0.00169 1.86075 A31 1.95104 -0.00290 0.00000 -0.03695 -0.03836 1.91268 A32 1.91454 0.00027 0.00000 -0.00342 -0.00356 1.91097 A33 1.95057 0.00337 0.00000 0.03614 0.03605 1.98662 A34 1.99173 -0.00099 0.00000 -0.03062 -0.03175 1.95998 A35 1.81466 0.00220 0.00000 0.04216 0.04284 1.85749 A36 1.83647 -0.00157 0.00000 -0.00052 -0.00069 1.83578 A37 1.91454 0.00027 0.00000 -0.00342 -0.00356 1.91097 A38 1.95104 -0.00290 0.00000 -0.03695 -0.03836 1.91268 A39 1.95058 0.00337 0.00000 0.03614 0.03604 1.98662 A40 1.99174 -0.00099 0.00000 -0.03062 -0.03175 1.95998 A41 1.83646 -0.00157 0.00000 -0.00052 -0.00069 1.83578 A42 1.81465 0.00220 0.00000 0.04216 0.04284 1.85749 A43 1.91077 -0.00018 0.00000 -0.00795 -0.00769 1.90308 A44 1.91077 -0.00018 0.00000 -0.00795 -0.00769 1.90308 A45 1.87082 0.00349 0.00000 0.01798 0.01772 1.88854 A46 1.87353 0.00159 0.00000 0.02222 0.02152 1.89505 A47 1.91186 0.00110 0.00000 0.00981 0.00966 1.92151 A48 1.87352 0.00159 0.00000 0.02222 0.02152 1.89505 A49 1.91186 0.00110 0.00000 0.00980 0.00965 1.92152 A50 2.01657 -0.00805 0.00000 -0.07557 -0.07550 1.94106 D1 -0.01343 -0.00044 0.00000 -0.00822 -0.00812 -0.02155 D2 -3.13984 -0.00112 0.00000 -0.01274 -0.01263 3.13072 D3 2.12262 -0.00019 0.00000 -0.00353 -0.00363 2.11899 D4 -1.00379 -0.00087 0.00000 -0.00805 -0.00814 -1.01193 D5 -2.12573 -0.00019 0.00000 0.00158 0.00180 -2.12393 D6 1.03104 -0.00087 0.00000 -0.00295 -0.00271 1.02833 D7 3.11774 -0.00019 0.00000 0.00009 0.00025 3.11798 D8 -1.03624 0.00053 0.00000 0.00850 0.00855 -1.02769 D9 0.99397 -0.00015 0.00000 0.00288 0.00290 0.99687 D10 0.95495 0.00015 0.00000 0.00564 0.00578 0.96073 D11 3.08416 0.00087 0.00000 0.01405 0.01409 3.09825 D12 -1.16882 0.00020 0.00000 0.00843 0.00844 -1.16038 D13 -1.03882 -0.00120 0.00000 -0.01520 -0.01513 -1.05395 D14 1.09039 -0.00048 0.00000 -0.00680 -0.00682 1.08357 D15 3.12059 -0.00115 0.00000 -0.01242 -0.01247 3.10813 D16 -3.11894 0.00130 0.00000 0.01225 0.01217 -3.10676 D17 -0.89150 -0.00201 0.00000 -0.05886 -0.05830 -0.94980 D18 1.13435 0.00105 0.00000 -0.00654 -0.00670 1.12765 D19 -0.97654 0.00051 0.00000 0.00047 0.00033 -0.97621 D20 1.25090 -0.00279 0.00000 -0.07064 -0.07014 1.18076 D21 -3.00644 0.00027 0.00000 -0.01832 -0.01854 -3.02498 D22 1.03560 0.00224 0.00000 0.01943 0.01935 1.05495 D23 -3.02015 -0.00107 0.00000 -0.05168 -0.05112 -3.07127 D24 -0.99430 0.00199 0.00000 0.00064 0.00048 -0.99382 D25 3.12516 0.00084 0.00000 0.00552 0.00532 3.13048 D26 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -3.12516 -0.00084 0.00000 -0.00552 -0.00531 -3.13048 D29 3.13984 0.00112 0.00000 0.01274 0.01263 -3.13072 D30 1.00380 0.00087 0.00000 0.00805 0.00813 1.01193 D31 -1.03103 0.00087 0.00000 0.00294 0.00271 -1.02833 D32 0.01342 0.00044 0.00000 0.00822 0.00812 0.02154 D33 -2.12262 0.00019 0.00000 0.00353 0.00363 -2.11899 D34 2.12573 0.00019 0.00000 -0.00158 -0.00180 2.12393 D35 -0.95494 -0.00015 0.00000 -0.00565 -0.00578 -0.96073 D36 1.16882 -0.00020 0.00000 -0.00843 -0.00844 1.16038 D37 -3.08416 -0.00087 0.00000 -0.01405 -0.01409 -3.09825 D38 -3.11773 0.00019 0.00000 -0.00010 -0.00025 -3.11798 D39 -0.99396 0.00015 0.00000 -0.00289 -0.00290 -0.99687 D40 1.03624 -0.00053 0.00000 -0.00850 -0.00855 1.02769 D41 1.03883 0.00120 0.00000 0.01520 0.01512 1.05395 D42 -3.12059 0.00115 0.00000 0.01241 0.01247 -3.10812 D43 -1.09038 0.00048 0.00000 0.00680 0.00682 -1.08357 D44 -1.25091 0.00279 0.00000 0.07064 0.07014 -1.18077 D45 0.97652 -0.00051 0.00000 -0.00047 -0.00033 0.97620 D46 3.00642 -0.00027 0.00000 0.01832 0.01854 3.02496 D47 0.89149 0.00201 0.00000 0.05886 0.05830 0.94979 D48 3.11893 -0.00130 0.00000 -0.01225 -0.01217 3.10676 D49 -1.13436 -0.00105 0.00000 0.00654 0.00670 -1.12766 D50 3.02014 0.00107 0.00000 0.05168 0.05112 3.07126 D51 -1.03561 -0.00224 0.00000 -0.01943 -0.01935 -1.05496 D52 0.99429 -0.00199 0.00000 -0.00064 -0.00048 0.99381 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -2.11322 0.00123 0.00000 0.01679 0.01683 -2.09639 D55 2.11175 0.00002 0.00000 0.00038 0.00031 2.11206 D56 -2.11176 -0.00002 0.00000 -0.00038 -0.00030 -2.11206 D57 2.05821 0.00121 0.00000 0.01641 0.01652 2.07473 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 2.11322 -0.00123 0.00000 -0.01679 -0.01683 2.09639 D60 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D61 -2.05821 -0.00121 0.00000 -0.01641 -0.01652 -2.07474 D62 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D63 -2.20453 0.00444 0.00000 0.07602 0.07569 -2.12884 D64 2.10073 0.00323 0.00000 0.04073 0.04056 2.14129 D65 2.20455 -0.00444 0.00000 -0.07602 -0.07569 2.12886 D66 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D67 -1.97791 -0.00120 0.00000 -0.03530 -0.03513 -2.01304 D68 -2.10070 -0.00323 0.00000 -0.04073 -0.04057 -2.14127 D69 1.97794 0.00120 0.00000 0.03529 0.03512 2.01307 D70 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 D71 -1.88148 -0.00143 0.00000 -0.01801 -0.01808 -1.89956 D72 2.29441 -0.00108 0.00000 -0.01858 -0.01942 2.27499 D73 0.19530 -0.00027 0.00000 -0.00320 -0.00306 0.19224 D74 1.88146 0.00143 0.00000 0.01802 0.01809 1.89954 D75 -0.19533 0.00027 0.00000 0.00320 0.00307 -0.19226 D76 -2.29445 0.00108 0.00000 0.01859 0.01943 -2.27502 D77 -0.32101 -0.00047 0.00000 0.00127 0.00109 -0.31992 D78 -2.32917 -0.00479 0.00000 -0.04403 -0.04447 -2.37364 D79 1.75197 0.00344 0.00000 0.02869 0.02881 1.78078 D80 0.32102 0.00047 0.00000 -0.00128 -0.00109 0.31993 D81 2.32919 0.00479 0.00000 0.04403 0.04447 2.37365 D82 -1.75195 -0.00344 0.00000 -0.02869 -0.02881 -1.78076 Item Value Threshold Converged? Maximum Force 0.013073 0.000450 NO RMS Force 0.003039 0.000300 NO Maximum Displacement 0.133454 0.001800 NO RMS Displacement 0.023903 0.001200 NO Predicted change in Energy=-4.220043D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.793866 1.291927 -0.025415 2 1 0 -0.819757 2.384879 -0.051285 3 6 0 -2.022061 0.668309 -0.665159 4 1 0 -2.819176 1.286883 -1.069148 5 6 0 -2.022065 -0.668280 -0.665179 6 1 0 -2.819183 -1.286837 -1.069187 7 6 0 -0.793874 -1.291925 -0.025453 8 1 0 -0.819774 -2.384877 -0.051355 9 6 0 -0.697329 0.776665 1.434633 10 6 0 -0.697334 -0.776707 1.434611 11 1 0 0.207945 1.180630 1.900473 12 1 0 -1.545143 1.170926 2.004287 13 1 0 -1.545150 -1.170978 2.004254 14 1 0 0.207938 -1.180690 1.900437 15 6 0 0.431551 -0.774701 -0.821565 16 1 0 0.413255 -1.189594 -1.833118 17 6 0 0.431552 0.774718 -0.821548 18 1 0 0.413245 1.189634 -1.833091 19 8 0 1.695964 -1.151184 -0.250576 20 8 0 1.695974 1.151186 -0.250569 21 6 0 2.312799 -0.000003 0.309604 22 1 0 3.369647 -0.000005 0.029547 23 1 0 2.191008 -0.000007 1.400071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093565 0.000000 3 C 1.518761 2.183802 0.000000 4 H 2.278439 2.497863 1.086845 0.000000 5 C 2.400038 3.338292 1.336589 2.149707 0.000000 6 H 3.441132 4.302944 2.149707 2.573720 1.086845 7 C 2.583851 3.676986 2.400038 3.441133 1.518761 8 H 3.676986 4.769756 3.338292 4.302944 2.183801 9 C 1.551308 2.193011 2.485113 3.321367 2.872630 10 C 2.533819 3.495498 2.872631 3.876781 2.485113 11 H 2.173720 2.513115 3.437713 4.241863 3.869623 12 H 2.167660 2.495044 2.757900 3.329055 3.276611 13 H 3.278702 4.170798 3.276612 4.136426 2.757902 14 H 3.290343 4.192692 3.869623 4.906198 3.437712 15 C 2.531097 3.484544 2.850781 3.857285 2.460897 16 H 3.298920 4.179965 3.278216 4.143091 2.750752 17 C 1.550156 2.179840 2.460894 3.300129 2.850777 18 H 2.176068 2.474618 2.750739 3.322893 3.278201 19 O 3.495531 4.344228 4.160066 5.196222 3.772112 20 O 2.503958 2.809024 3.772113 4.590759 4.160069 21 C 3.381226 3.953583 4.493086 5.467559 4.493089 22 H 4.359696 4.821340 5.477206 6.415976 5.477207 23 H 3.551137 4.105950 4.739385 5.731934 4.739391 6 7 8 9 10 6 H 0.000000 7 C 2.278439 0.000000 8 H 2.497862 1.093565 0.000000 9 C 3.876781 2.533819 3.495497 0.000000 10 C 3.321368 1.551309 2.193011 1.553372 0.000000 11 H 4.906199 3.290344 4.192693 1.095315 2.206292 12 H 4.136426 3.278701 4.170798 1.094868 2.199223 13 H 3.329057 2.167661 2.495045 2.199224 1.094868 14 H 4.241863 2.173719 2.513115 2.206292 1.095315 15 C 3.300132 1.550156 2.179840 2.961678 2.522839 16 H 3.322906 2.176071 2.474619 3.972124 3.475908 17 C 3.857281 2.531097 3.484545 2.522842 2.961682 18 H 4.143073 3.298913 4.179958 3.475908 3.972123 19 O 4.590760 2.503953 2.809025 3.504908 2.950926 20 O 5.196223 3.495542 4.344239 2.950944 3.504929 21 C 5.467564 3.381234 3.953597 3.306021 3.306027 22 H 6.415979 4.359701 4.821349 4.372388 4.372392 23 H 5.731944 3.551153 4.105976 2.991137 2.991149 11 12 13 14 15 11 H 0.000000 12 H 1.756186 0.000000 13 H 2.934992 2.341904 0.000000 14 H 2.361321 2.934992 1.756187 0.000000 15 C 3.358989 3.959573 3.471259 2.761182 0.000000 16 H 4.427168 4.912540 4.308262 3.739207 1.093485 17 C 2.761189 3.471260 3.959576 3.358993 1.549418 18 H 3.739215 4.308260 4.912537 4.427169 2.209555 19 O 3.504079 4.580543 3.948350 2.615712 1.437536 20 O 2.615736 3.948367 4.580563 3.504101 2.373571 21 C 2.890531 4.373413 4.373419 2.890539 2.327831 22 H 3.858837 5.424559 5.424563 3.858841 3.155465 23 H 2.361534 3.961690 3.961703 2.361555 2.937942 16 17 18 19 20 16 H 0.000000 17 C 2.209554 0.000000 18 H 2.379229 1.093485 0.000000 19 O 2.037463 2.373572 3.103088 0.000000 20 O 3.103076 1.437535 2.037461 2.302370 0.000000 21 C 3.100750 2.327829 3.100755 1.421093 1.421092 22 H 3.691192 3.155466 3.691202 2.050585 2.050583 23 H 3.876729 2.937937 3.876728 2.072416 2.072418 21 22 23 21 C 0.000000 22 H 1.093325 0.000000 23 H 1.097247 1.807630 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 -0.799556 1.291927 -0.028463 2 1 0 -0.825447 2.384880 -0.054333 3 6 0 -2.027751 0.668309 -0.668206 4 1 0 -2.824866 1.286883 -1.072196 5 6 0 -2.027755 -0.668280 -0.668226 6 1 0 -2.824874 -1.286836 -1.072235 7 6 0 -0.799565 -1.291925 -0.028501 8 1 0 -0.825464 -2.384876 -0.054402 9 6 0 -0.703019 0.776666 1.431586 10 6 0 -0.703024 -0.776707 1.431564 11 1 0 0.202256 1.180630 1.897425 12 1 0 -1.550833 1.170926 2.001239 13 1 0 -1.550841 -1.170978 2.001206 14 1 0 0.202248 -1.180691 1.897390 15 6 0 0.425861 -0.774701 -0.824613 16 1 0 0.407565 -1.189594 -1.836165 17 6 0 0.425862 0.774718 -0.824596 18 1 0 0.407555 1.189634 -1.836139 19 8 0 1.690273 -1.151185 -0.253623 20 8 0 1.690284 1.151186 -0.253616 21 6 0 2.307109 -0.000003 0.306556 22 1 0 3.363957 -0.000006 0.026499 23 1 0 2.185318 -0.000008 1.397023 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0132358 1.1749240 1.0760290 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 675.8550392627 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 7.28D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 2\Exo_Product_OptFreq_6-31G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000134 0.000000 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=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.584500804 A.U. after 11 cycles NFock= 11 Conv=0.48D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000833309 0.000366482 -0.001057224 2 1 0.000146233 0.000327006 0.000210812 3 6 0.002335415 0.003878782 0.000507126 4 1 -0.000592726 -0.000880815 -0.000153052 5 6 0.002335298 -0.003878821 0.000506734 6 1 -0.000592749 0.000880810 -0.000152957 7 6 -0.000833217 -0.000366233 -0.001056946 8 1 0.000146277 -0.000327050 0.000210801 9 6 -0.000469292 0.000845472 0.001464120 10 6 -0.000469391 -0.000845579 0.001463742 11 1 0.000184825 -0.000444861 -0.000571899 12 1 -0.000096574 -0.000523541 0.000121461 13 1 -0.000096565 0.000523583 0.000121429 14 1 0.000184888 0.000444844 -0.000571787 15 6 0.004582804 -0.002800714 0.001431411 16 1 -0.000662550 0.000470288 -0.000635205 17 6 0.004582966 0.002800760 0.001431313 18 1 -0.000662444 -0.000470421 -0.000635319 19 8 -0.002385710 0.005038528 0.000415482 20 8 -0.002386187 -0.005038388 0.000415863 21 6 -0.008450700 -0.000000034 -0.007935880 22 1 0.002141400 -0.000000124 0.001958551 23 1 0.001891307 0.000000026 0.002511425 ------------------------------------------------------------------- Cartesian Forces: Max 0.008450700 RMS 0.002203561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005116137 RMS 0.000931836 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= -4.33D-03 DEPred=-4.22D-03 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 2.89D-01 DXNew= 5.0454D-01 8.6811D-01 Trust test= 1.03D+00 RLast= 2.89D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00365 0.00615 0.01137 0.01260 0.01607 Eigenvalues --- 0.01845 0.01948 0.02881 0.03129 0.03601 Eigenvalues --- 0.04164 0.04407 0.04477 0.04915 0.04915 Eigenvalues --- 0.05176 0.05197 0.05458 0.06579 0.06941 Eigenvalues --- 0.07474 0.07643 0.07770 0.07806 0.08190 Eigenvalues --- 0.08429 0.08831 0.09160 0.10046 0.10241 Eigenvalues --- 0.11750 0.12067 0.12162 0.15551 0.15994 Eigenvalues --- 0.16327 0.19021 0.20795 0.23705 0.24191 Eigenvalues --- 0.25246 0.25775 0.27140 0.27760 0.27794 Eigenvalues --- 0.29957 0.32053 0.32905 0.32924 0.32941 Eigenvalues --- 0.33108 0.33158 0.33250 0.33288 0.33747 Eigenvalues --- 0.34366 0.35008 0.36134 0.36217 0.36266 Eigenvalues --- 0.39361 0.39461 0.51662 RFO step: Lambda=-5.93900890D-04 EMin= 3.65432304D-03 Quartic linear search produced a step of 0.10643. Iteration 1 RMS(Cart)= 0.00901017 RMS(Int)= 0.00009149 Iteration 2 RMS(Cart)= 0.00007565 RMS(Int)= 0.00004041 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06654 0.00032 -0.00273 0.00187 -0.00086 2.06568 R2 2.87004 -0.00170 0.00020 -0.00625 -0.00605 2.86400 R3 2.93155 0.00115 0.00012 0.00435 0.00446 2.93601 R4 2.92937 -0.00014 -0.00072 -0.00008 -0.00079 2.92858 R5 2.05384 -0.00001 0.00175 -0.00054 0.00121 2.05505 R6 2.52579 0.00265 -0.00110 0.00541 0.00431 2.53010 R7 2.05384 -0.00001 0.00175 -0.00054 0.00121 2.05505 R8 2.87004 -0.00170 0.00020 -0.00625 -0.00605 2.86400 R9 2.06654 0.00032 -0.00273 0.00187 -0.00086 2.06568 R10 2.93155 0.00115 0.00012 0.00435 0.00446 2.93601 R11 2.92937 -0.00014 -0.00072 -0.00008 -0.00079 2.92858 R12 2.93545 0.00055 0.00185 0.00091 0.00273 2.93817 R13 2.06985 -0.00025 -0.00191 -0.00029 -0.00220 2.06765 R14 2.06900 -0.00005 -0.00176 0.00035 -0.00141 2.06759 R15 2.06900 -0.00005 -0.00176 0.00035 -0.00141 2.06759 R16 2.06984 -0.00025 -0.00191 -0.00029 -0.00219 2.06765 R17 2.06639 0.00042 -0.00268 0.00220 -0.00048 2.06590 R18 2.92798 0.00059 -0.00162 0.00649 0.00486 2.93284 R19 2.71655 -0.00512 -0.00126 -0.01361 -0.01488 2.70167 R20 2.06639 0.00042 -0.00268 0.00220 -0.00048 2.06590 R21 2.71655 -0.00512 -0.00126 -0.01361 -0.01488 2.70167 R22 2.68548 -0.00402 -0.00351 -0.01166 -0.01513 2.67035 R23 2.68548 -0.00402 -0.00351 -0.01166 -0.01513 2.67035 R24 2.06609 0.00157 -0.00123 0.00549 0.00426 2.07035 R25 2.07350 0.00229 -0.00037 0.00758 0.00721 2.08071 A1 1.96196 0.00033 -0.00136 0.00450 0.00315 1.96511 A2 1.93446 -0.00006 0.00034 -0.00009 0.00022 1.93468 A3 1.91774 0.00023 -0.00108 0.00238 0.00130 1.91904 A4 1.88640 0.00004 0.00132 -0.00063 0.00070 1.88710 A5 1.86078 -0.00064 0.00163 -0.00656 -0.00493 1.85585 A6 1.90007 0.00007 -0.00077 0.00003 -0.00073 1.89934 A7 2.11295 0.00103 0.00350 0.00498 0.00848 2.12142 A8 1.99393 0.00013 -0.00063 0.00297 0.00234 1.99627 A9 2.17625 -0.00116 -0.00287 -0.00801 -0.01089 2.16537 A10 2.17625 -0.00116 -0.00287 -0.00801 -0.01089 2.16537 A11 1.99393 0.00013 -0.00063 0.00297 0.00234 1.99627 A12 2.11295 0.00103 0.00350 0.00498 0.00848 2.12142 A13 1.96196 0.00033 -0.00136 0.00450 0.00315 1.96511 A14 1.88640 0.00004 0.00132 -0.00063 0.00070 1.88710 A15 1.86079 -0.00064 0.00163 -0.00656 -0.00493 1.85585 A16 1.93446 -0.00006 0.00034 -0.00009 0.00022 1.93468 A17 1.91775 0.00023 -0.00108 0.00238 0.00130 1.91904 A18 1.90007 0.00007 -0.00077 0.00003 -0.00073 1.89933 A19 1.90936 0.00012 -0.00111 0.00217 0.00106 1.91042 A20 1.90627 -0.00025 -0.00007 -0.00452 -0.00459 1.90168 A21 1.89853 0.00036 -0.00139 0.00606 0.00467 1.90319 A22 1.94854 -0.00018 0.00132 -0.00537 -0.00407 1.94447 A23 1.93918 -0.00030 0.00105 -0.00283 -0.00179 1.93739 A24 1.86075 0.00028 0.00018 0.00472 0.00489 1.86564 A25 1.90936 0.00012 -0.00111 0.00217 0.00106 1.91042 A26 1.89853 0.00036 -0.00139 0.00606 0.00467 1.90319 A27 1.90627 -0.00025 -0.00007 -0.00452 -0.00459 1.90168 A28 1.93918 -0.00030 0.00105 -0.00283 -0.00179 1.93739 A29 1.94854 -0.00018 0.00132 -0.00537 -0.00407 1.94447 A30 1.86075 0.00028 0.00018 0.00472 0.00489 1.86565 A31 1.91268 0.00002 -0.00408 0.00248 -0.00177 1.91091 A32 1.91097 0.00026 -0.00038 0.00170 0.00131 1.91228 A33 1.98662 -0.00028 0.00384 -0.00717 -0.00333 1.98328 A34 1.95998 -0.00020 -0.00338 -0.00304 -0.00653 1.95345 A35 1.85749 0.00069 0.00456 0.00824 0.01289 1.87038 A36 1.83578 -0.00052 -0.00007 -0.00253 -0.00264 1.83313 A37 1.91097 0.00026 -0.00038 0.00170 0.00131 1.91228 A38 1.91268 0.00002 -0.00408 0.00248 -0.00177 1.91091 A39 1.98662 -0.00028 0.00384 -0.00717 -0.00334 1.98329 A40 1.95998 -0.00020 -0.00338 -0.00304 -0.00653 1.95345 A41 1.83578 -0.00052 -0.00007 -0.00253 -0.00264 1.83313 A42 1.85749 0.00069 0.00456 0.00824 0.01289 1.87038 A43 1.90308 -0.00004 -0.00082 -0.00124 -0.00203 1.90105 A44 1.90308 -0.00004 -0.00082 -0.00124 -0.00203 1.90105 A45 1.88854 0.00107 0.00189 0.00317 0.00499 1.89353 A46 1.89505 0.00030 0.00229 0.00479 0.00694 1.90199 A47 1.92151 0.00034 0.00103 0.00511 0.00609 1.92760 A48 1.89505 0.00030 0.00229 0.00479 0.00694 1.90199 A49 1.92152 0.00034 0.00103 0.00511 0.00608 1.92760 A50 1.94106 -0.00226 -0.00804 -0.02233 -0.03035 1.91071 D1 -0.02155 -0.00006 -0.00086 -0.00428 -0.00515 -0.02669 D2 3.13072 0.00010 -0.00134 0.00193 0.00061 3.13132 D3 2.11899 0.00011 -0.00039 -0.00190 -0.00231 2.11668 D4 -1.01193 0.00027 -0.00087 0.00431 0.00344 -1.00849 D5 -2.12393 -0.00013 0.00019 -0.00557 -0.00536 -2.12930 D6 1.02833 0.00004 -0.00029 0.00064 0.00039 1.02872 D7 3.11798 0.00014 0.00003 0.00047 0.00051 3.11849 D8 -1.02769 -0.00018 0.00091 -0.00768 -0.00676 -1.03445 D9 0.99687 0.00022 0.00031 -0.00117 -0.00087 0.99600 D10 0.96073 -0.00027 0.00062 -0.00468 -0.00405 0.95668 D11 3.09825 -0.00058 0.00150 -0.01282 -0.01132 3.08693 D12 -1.16038 -0.00019 0.00090 -0.00632 -0.00542 -1.16581 D13 -1.05395 0.00043 -0.00161 0.00338 0.00178 -1.05217 D14 1.08357 0.00012 -0.00073 -0.00477 -0.00549 1.07808 D15 3.10813 0.00051 -0.00133 0.00174 0.00040 3.10853 D16 -3.10676 -0.00023 0.00130 -0.00228 -0.00100 -3.10777 D17 -0.94980 -0.00029 -0.00620 -0.00332 -0.00946 -0.95926 D18 1.12765 0.00042 -0.00071 0.00424 0.00352 1.13118 D19 -0.97621 -0.00008 0.00004 0.00052 0.00053 -0.97568 D20 1.18076 -0.00014 -0.00747 -0.00052 -0.00793 1.17283 D21 -3.02498 0.00057 -0.00197 0.00704 0.00506 -3.01992 D22 1.05495 -0.00034 0.00206 -0.00367 -0.00162 1.05333 D23 -3.07127 -0.00040 -0.00544 -0.00470 -0.01007 -3.08135 D24 -0.99382 0.00031 0.00005 0.00286 0.00291 -0.99091 D25 3.13048 -0.00015 0.00057 -0.00637 -0.00578 3.12470 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -3.13048 0.00015 -0.00057 0.00637 0.00578 -3.12470 D29 -3.13072 -0.00010 0.00134 -0.00193 -0.00061 -3.13132 D30 1.01193 -0.00027 0.00087 -0.00431 -0.00344 1.00849 D31 -1.02833 -0.00004 0.00029 -0.00064 -0.00039 -1.02872 D32 0.02154 0.00006 0.00086 0.00428 0.00515 0.02669 D33 -2.11899 -0.00011 0.00039 0.00190 0.00231 -2.11668 D34 2.12393 0.00013 -0.00019 0.00557 0.00536 2.12930 D35 -0.96073 0.00027 -0.00062 0.00468 0.00405 -0.95668 D36 1.16038 0.00019 -0.00090 0.00632 0.00542 1.16581 D37 -3.09825 0.00058 -0.00150 0.01282 0.01132 -3.08693 D38 -3.11798 -0.00014 -0.00003 -0.00047 -0.00051 -3.11849 D39 -0.99687 -0.00022 -0.00031 0.00117 0.00087 -0.99600 D40 1.02769 0.00018 -0.00091 0.00768 0.00676 1.03445 D41 1.05395 -0.00043 0.00161 -0.00338 -0.00178 1.05217 D42 -3.10812 -0.00051 0.00133 -0.00174 -0.00040 -3.10853 D43 -1.08357 -0.00012 0.00073 0.00477 0.00549 -1.07808 D44 -1.18077 0.00014 0.00747 0.00052 0.00793 -1.17284 D45 0.97620 0.00008 -0.00003 -0.00051 -0.00052 0.97567 D46 3.02496 -0.00057 0.00197 -0.00704 -0.00505 3.01991 D47 0.94979 0.00029 0.00620 0.00332 0.00947 0.95925 D48 3.10676 0.00023 -0.00130 0.00229 0.00101 3.10776 D49 -1.12766 -0.00042 0.00071 -0.00424 -0.00352 -1.13118 D50 3.07126 0.00040 0.00544 0.00471 0.01008 3.08134 D51 -1.05496 0.00034 -0.00206 0.00367 0.00162 -1.05334 D52 0.99381 -0.00031 -0.00005 -0.00285 -0.00290 0.99090 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -2.09639 -0.00033 0.00179 -0.00717 -0.00537 -2.10176 D55 2.11206 -0.00036 0.00003 -0.00770 -0.00767 2.10439 D56 -2.11206 0.00036 -0.00003 0.00770 0.00767 -2.10439 D57 2.07473 0.00003 0.00176 0.00053 0.00230 2.07704 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 2.09639 0.00033 -0.00179 0.00717 0.00537 2.10176 D60 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D61 -2.07474 -0.00003 -0.00176 -0.00053 -0.00230 -2.07704 D62 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D63 -2.12884 -0.00008 0.00806 -0.00231 0.00570 -2.12314 D64 2.14129 -0.00050 0.00432 -0.00914 -0.00484 2.13645 D65 2.12886 0.00008 -0.00806 0.00231 -0.00571 2.12315 D66 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 D67 -2.01304 -0.00041 -0.00374 -0.00683 -0.01054 -2.02358 D68 -2.14127 0.00050 -0.00432 0.00913 0.00483 -2.13644 D69 2.01307 0.00041 0.00374 0.00682 0.01053 2.02360 D70 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 D71 -1.89956 0.00016 -0.00192 0.01037 0.00841 -1.89115 D72 2.27499 -0.00018 -0.00207 0.00593 0.00374 2.27874 D73 0.19224 -0.00002 -0.00033 0.00672 0.00639 0.19863 D74 1.89954 -0.00016 0.00192 -0.01036 -0.00840 1.89114 D75 -0.19226 0.00002 0.00033 -0.00671 -0.00638 -0.19864 D76 -2.27502 0.00018 0.00207 -0.00592 -0.00373 -2.27875 D77 -0.31992 -0.00026 0.00012 -0.01239 -0.01232 -0.33224 D78 -2.37364 -0.00137 -0.00473 -0.02246 -0.02728 -2.40092 D79 1.78078 0.00102 0.00307 -0.00115 0.00196 1.78273 D80 0.31993 0.00026 -0.00012 0.01239 0.01232 0.33224 D81 2.37365 0.00137 0.00473 0.02245 0.02728 2.40093 D82 -1.78076 -0.00102 -0.00307 0.00115 -0.00196 -1.78272 Item Value Threshold Converged? Maximum Force 0.005116 0.000450 NO RMS Force 0.000932 0.000300 NO Maximum Displacement 0.060089 0.001800 NO RMS Displacement 0.009025 0.001200 NO Predicted change in Energy=-3.420439D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.790783 1.294982 -0.026716 2 1 0 -0.816133 2.387514 -0.051647 3 6 0 -2.014196 0.669448 -0.666165 4 1 0 -2.819515 1.278615 -1.069899 5 6 0 -2.014199 -0.669422 -0.666184 6 1 0 -2.819520 -1.278573 -1.069935 7 6 0 -0.790789 -1.294979 -0.026752 8 1 0 -0.816144 -2.387510 -0.051713 9 6 0 -0.691368 0.777388 1.434825 10 6 0 -0.691372 -0.777427 1.434803 11 1 0 0.218813 1.176786 1.892235 12 1 0 -1.535031 1.169554 2.010621 13 1 0 -1.535037 -1.169604 2.010589 14 1 0 0.218808 -1.176841 1.892201 15 6 0 0.431803 -0.775986 -0.825247 16 1 0 0.405218 -1.184168 -1.839066 17 6 0 0.431805 0.776005 -0.825228 18 1 0 0.405214 1.184212 -1.839037 19 8 0 1.688816 -1.146761 -0.253955 20 8 0 1.688823 1.146763 -0.253936 21 6 0 2.291981 -0.000005 0.309923 22 1 0 3.358990 -0.000006 0.061345 23 1 0 2.169979 -0.000015 1.404206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093110 0.000000 3 C 1.515562 2.182828 0.000000 4 H 2.281283 2.506000 1.087485 0.000000 5 C 2.400948 3.340340 1.338870 2.146245 0.000000 6 H 3.439080 4.300078 2.146245 2.557189 1.087485 7 C 2.589962 3.682665 2.400948 3.439080 1.515562 8 H 3.682665 4.775025 3.340340 4.300078 2.182828 9 C 1.553669 2.194919 2.485092 3.324737 2.873565 10 C 2.537873 3.498850 2.873565 3.876833 2.485092 11 H 2.171549 2.513096 3.433530 4.244531 3.865272 12 H 2.172644 2.500638 2.764939 3.339371 3.282791 13 H 3.283094 4.174054 3.282791 4.139211 2.764939 14 H 3.288073 4.189782 3.865271 4.902520 3.433529 15 C 2.534024 3.487626 2.845611 3.853869 2.453484 16 H 3.295636 4.176539 3.265755 4.129869 2.737553 17 C 1.549735 2.180077 2.453483 3.299024 2.845609 18 H 2.174209 2.476769 2.737546 3.316528 3.265747 19 O 3.487429 4.336681 4.144977 5.183943 3.756342 20 O 2.494403 2.802711 3.756343 4.583481 4.144979 21 C 3.360618 3.935905 4.465879 5.446666 4.465880 22 H 4.348030 4.810891 5.463385 6.410032 5.463385 23 H 3.534213 4.091047 4.716135 5.714117 4.716138 6 7 8 9 10 6 H 0.000000 7 C 2.281283 0.000000 8 H 2.505999 1.093110 0.000000 9 C 3.876833 2.537873 3.498850 0.000000 10 C 3.324737 1.553669 2.194919 1.554815 0.000000 11 H 4.902521 3.288074 4.189783 1.094153 2.203776 12 H 4.139211 3.283095 4.174054 1.094122 2.198650 13 H 3.339372 2.172644 2.500638 2.198650 1.094122 14 H 4.244530 2.171548 2.513095 2.203776 1.094153 15 C 3.299026 1.549735 2.180078 2.963513 2.523757 16 H 3.316536 2.174211 2.476770 3.970965 3.476516 17 C 3.853867 2.534024 3.487626 2.523758 2.963514 18 H 4.129860 3.295632 4.176535 3.476516 3.970964 19 O 4.583481 2.494400 2.802711 3.495655 2.941701 20 O 5.183944 3.487434 4.336686 2.941711 3.495665 21 C 5.446668 3.360622 3.935912 3.281786 3.281788 22 H 6.410033 4.348032 4.810895 4.346975 4.346977 23 H 5.714122 3.534221 4.091059 2.965232 2.965237 11 12 13 14 15 11 H 0.000000 12 H 1.757850 0.000000 13 H 2.931815 2.339158 0.000000 14 H 2.353627 2.931816 1.757851 0.000000 15 C 3.353116 3.961781 3.473522 2.755099 0.000000 16 H 4.419441 4.911687 4.310991 3.735928 1.093229 17 C 2.755103 3.473523 3.961782 3.353117 1.551991 18 H 3.735932 4.310990 4.911684 4.419441 2.207001 19 O 3.487967 4.570209 3.939785 2.601502 1.429661 20 O 2.601515 3.939794 4.570219 3.487977 2.367162 21 C 2.861219 4.348134 4.348136 2.861222 2.313226 22 H 3.820695 5.396202 5.396204 3.820697 3.155410 23 H 2.330253 3.932268 3.932274 2.330263 2.931526 16 17 18 19 20 16 H 0.000000 17 C 2.207001 0.000000 18 H 2.368380 1.093229 0.000000 19 O 2.040001 2.367163 3.097347 0.000000 20 O 3.097340 1.429661 2.040000 2.293524 0.000000 21 C 3.095201 2.313226 3.095204 1.413087 1.413086 22 H 3.706558 3.155411 3.706564 2.050352 2.050351 23 H 3.877552 2.931523 3.877552 2.072689 2.072690 21 22 23 21 C 0.000000 22 H 1.095582 0.000000 23 H 1.101063 1.793607 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 -0.796104 1.294981 -0.027735 2 1 0 -0.821479 2.387513 -0.052650 3 6 0 -2.020139 0.669442 -0.665988 4 1 0 -2.825851 1.278605 -1.068944 5 6 0 -2.020141 -0.669428 -0.665997 6 1 0 -2.825855 -1.278584 -1.068960 7 6 0 -0.796109 -1.294980 -0.027752 8 1 0 -0.821488 -2.387512 -0.052680 9 6 0 -0.695267 0.777399 1.433712 10 6 0 -0.695270 -0.777417 1.433702 11 1 0 0.215358 1.176800 1.890232 12 1 0 -1.538370 1.169568 2.010326 13 1 0 -1.538373 -1.169590 2.010312 14 1 0 0.215355 -1.176827 1.890216 15 6 0 0.425705 -0.775992 -0.827440 16 1 0 0.398133 -1.184182 -1.841230 17 6 0 0.425706 0.775999 -0.827433 18 1 0 0.398128 1.184199 -1.841219 19 8 0 1.683274 -1.146762 -0.257369 20 8 0 1.683279 1.146762 -0.257368 21 6 0 2.286986 -0.000001 0.305912 22 1 0 3.353753 -0.000003 0.056296 23 1 0 2.166049 -0.000003 1.400314 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0116320 1.1830155 1.0837046 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 677.1214870438 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 7.21D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 2\Exo_Product_OptFreq_6-31G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000004 -0.000660 -0.000001 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=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.584850304 A.U. after 10 cycles NFock= 10 Conv=0.37D-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 -0.001110963 -0.000597745 -0.000412362 2 1 0.000148903 0.000605476 0.000173068 3 6 -0.000027985 0.001069881 0.000234469 4 1 0.000189575 -0.000435401 0.000045744 5 6 -0.000028003 -0.001069842 0.000234398 6 1 0.000189543 0.000435380 0.000045740 7 6 -0.001110943 0.000597798 -0.000412248 8 1 0.000148926 -0.000605470 0.000173038 9 6 -0.000144982 -0.000262860 -0.000117066 10 6 -0.000145016 0.000262889 -0.000117214 11 1 0.000334004 0.000114539 0.000194560 12 1 -0.000317543 -0.000007611 0.000062053 13 1 -0.000317551 0.000007579 0.000062079 14 1 0.000334008 -0.000114573 0.000194627 15 6 0.000803402 -0.001274678 0.000983392 16 1 0.000137394 -0.000282947 -0.000624149 17 6 0.000803465 0.001274590 0.000983227 18 1 0.000137469 0.000282914 -0.000624200 19 8 -0.000547616 0.001255291 -0.000670195 20 8 -0.000547807 -0.001255123 -0.000669914 21 6 0.000281445 -0.000000130 -0.000571175 22 1 0.000832136 -0.000000028 0.000009740 23 1 -0.000041860 0.000000070 0.000822388 ------------------------------------------------------------------- Cartesian Forces: Max 0.001274678 RMS 0.000562539 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000838049 RMS 0.000282408 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= -3.49D-04 DEPred=-3.42D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 8.53D-02 DXNew= 8.4853D-01 2.5599D-01 Trust test= 1.02D+00 RLast= 8.53D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00365 0.00615 0.01128 0.01277 0.01609 Eigenvalues --- 0.01831 0.01970 0.02799 0.03131 0.03616 Eigenvalues --- 0.04183 0.04407 0.04465 0.04929 0.04972 Eigenvalues --- 0.05200 0.05205 0.05545 0.06555 0.06885 Eigenvalues --- 0.07452 0.07644 0.07760 0.07799 0.08199 Eigenvalues --- 0.08458 0.08765 0.08870 0.10195 0.10269 Eigenvalues --- 0.11831 0.12032 0.12238 0.14975 0.15985 Eigenvalues --- 0.16309 0.19025 0.20787 0.23681 0.24185 Eigenvalues --- 0.25478 0.25785 0.27281 0.27766 0.27805 Eigenvalues --- 0.30070 0.32626 0.32905 0.32940 0.32941 Eigenvalues --- 0.33111 0.33158 0.33254 0.33288 0.33742 Eigenvalues --- 0.34294 0.35733 0.36097 0.36217 0.36761 Eigenvalues --- 0.38179 0.39340 0.51235 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.64799473D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.02860 -0.02860 Iteration 1 RMS(Cart)= 0.00477216 RMS(Int)= 0.00000748 Iteration 2 RMS(Cart)= 0.00000991 RMS(Int)= 0.00000096 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000096 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06568 0.00060 -0.00002 0.00159 0.00157 2.06725 R2 2.86400 -0.00029 -0.00017 -0.00110 -0.00128 2.86272 R3 2.93601 0.00016 0.00013 0.00073 0.00085 2.93686 R4 2.92858 0.00083 -0.00002 0.00295 0.00293 2.93151 R5 2.05505 -0.00040 0.00003 -0.00093 -0.00090 2.05415 R6 2.53010 0.00053 0.00012 0.00128 0.00140 2.53150 R7 2.05505 -0.00040 0.00003 -0.00093 -0.00090 2.05415 R8 2.86400 -0.00029 -0.00017 -0.00110 -0.00128 2.86272 R9 2.06568 0.00060 -0.00002 0.00159 0.00157 2.06725 R10 2.93601 0.00016 0.00013 0.00073 0.00085 2.93686 R11 2.92858 0.00083 -0.00002 0.00295 0.00293 2.93151 R12 2.93817 -0.00005 0.00008 -0.00017 -0.00009 2.93808 R13 2.06765 0.00040 -0.00006 0.00097 0.00091 2.06856 R14 2.06759 0.00027 -0.00004 0.00063 0.00059 2.06818 R15 2.06759 0.00027 -0.00004 0.00063 0.00059 2.06818 R16 2.06765 0.00040 -0.00006 0.00097 0.00091 2.06856 R17 2.06590 0.00068 -0.00001 0.00187 0.00186 2.06776 R18 2.93284 0.00083 0.00014 0.00308 0.00322 2.93606 R19 2.70167 -0.00042 -0.00043 -0.00194 -0.00236 2.69931 R20 2.06590 0.00068 -0.00001 0.00187 0.00186 2.06776 R21 2.70167 -0.00042 -0.00043 -0.00194 -0.00236 2.69931 R22 2.67035 -0.00015 -0.00043 -0.00138 -0.00182 2.66853 R23 2.67035 -0.00015 -0.00043 -0.00138 -0.00182 2.66853 R24 2.07035 0.00081 0.00012 0.00256 0.00268 2.07303 R25 2.08071 0.00082 0.00021 0.00281 0.00302 2.08372 A1 1.96511 0.00014 0.00009 0.00200 0.00209 1.96721 A2 1.93468 -0.00004 0.00001 -0.00145 -0.00144 1.93324 A3 1.91904 -0.00010 0.00004 -0.00031 -0.00027 1.91877 A4 1.88710 -0.00026 0.00002 -0.00168 -0.00166 1.88544 A5 1.85585 0.00005 -0.00014 0.00010 -0.00004 1.85581 A6 1.89934 0.00022 -0.00002 0.00140 0.00138 1.90071 A7 2.12142 0.00024 0.00024 0.00223 0.00247 2.12390 A8 1.99627 0.00005 0.00007 0.00037 0.00044 1.99671 A9 2.16537 -0.00029 -0.00031 -0.00259 -0.00290 2.16247 A10 2.16537 -0.00029 -0.00031 -0.00259 -0.00290 2.16247 A11 1.99627 0.00005 0.00007 0.00037 0.00044 1.99671 A12 2.12142 0.00024 0.00024 0.00223 0.00247 2.12390 A13 1.96511 0.00014 0.00009 0.00200 0.00209 1.96721 A14 1.88710 -0.00026 0.00002 -0.00168 -0.00166 1.88544 A15 1.85585 0.00005 -0.00014 0.00010 -0.00004 1.85581 A16 1.93468 -0.00004 0.00001 -0.00145 -0.00144 1.93324 A17 1.91904 -0.00010 0.00004 -0.00031 -0.00027 1.91877 A18 1.89933 0.00022 -0.00002 0.00140 0.00138 1.90071 A19 1.91042 0.00009 0.00003 0.00036 0.00039 1.91081 A20 1.90168 0.00003 -0.00013 0.00080 0.00067 1.90235 A21 1.90319 -0.00006 0.00013 -0.00096 -0.00083 1.90237 A22 1.94447 -0.00007 -0.00012 0.00031 0.00019 1.94466 A23 1.93739 -0.00005 -0.00005 -0.00153 -0.00158 1.93580 A24 1.86564 0.00006 0.00014 0.00103 0.00117 1.86681 A25 1.91042 0.00009 0.00003 0.00036 0.00039 1.91081 A26 1.90319 -0.00006 0.00013 -0.00096 -0.00083 1.90237 A27 1.90168 0.00003 -0.00013 0.00080 0.00067 1.90235 A28 1.93739 -0.00005 -0.00005 -0.00153 -0.00158 1.93580 A29 1.94447 -0.00007 -0.00012 0.00031 0.00019 1.94466 A30 1.86565 0.00006 0.00014 0.00103 0.00117 1.86681 A31 1.91091 -0.00011 -0.00005 -0.00089 -0.00094 1.90997 A32 1.91228 -0.00015 0.00004 -0.00050 -0.00046 1.91182 A33 1.98328 0.00070 -0.00010 0.00579 0.00569 1.98898 A34 1.95345 0.00017 -0.00019 -0.00118 -0.00137 1.95209 A35 1.87038 -0.00020 0.00037 -0.00150 -0.00113 1.86925 A36 1.83313 -0.00041 -0.00008 -0.00173 -0.00181 1.83132 A37 1.91228 -0.00015 0.00004 -0.00050 -0.00046 1.91182 A38 1.91091 -0.00011 -0.00005 -0.00089 -0.00094 1.90997 A39 1.98329 0.00070 -0.00010 0.00579 0.00569 1.98898 A40 1.95345 0.00017 -0.00019 -0.00118 -0.00137 1.95209 A41 1.83313 -0.00041 -0.00008 -0.00173 -0.00181 1.83132 A42 1.87038 -0.00020 0.00037 -0.00149 -0.00113 1.86925 A43 1.90105 0.00084 -0.00006 0.00363 0.00357 1.90463 A44 1.90105 0.00084 -0.00006 0.00363 0.00357 1.90463 A45 1.89353 -0.00082 0.00014 -0.00303 -0.00289 1.89064 A46 1.90199 0.00033 0.00020 0.00259 0.00279 1.90478 A47 1.92760 0.00015 0.00017 0.00036 0.00054 1.92813 A48 1.90199 0.00033 0.00020 0.00259 0.00279 1.90478 A49 1.92760 0.00015 0.00017 0.00036 0.00053 1.92813 A50 1.91071 -0.00014 -0.00087 -0.00280 -0.00367 1.90705 D1 -0.02669 0.00008 -0.00015 0.00237 0.00223 -0.02447 D2 3.13132 0.00011 0.00002 0.00118 0.00120 3.13252 D3 2.11668 -0.00007 -0.00007 0.00067 0.00060 2.11728 D4 -1.00849 -0.00004 0.00010 -0.00053 -0.00043 -1.00892 D5 -2.12930 0.00009 -0.00015 0.00151 0.00136 -2.12793 D6 1.02872 0.00012 0.00001 0.00032 0.00033 1.02905 D7 3.11849 0.00002 0.00001 0.00084 0.00085 3.11934 D8 -1.03445 0.00001 -0.00019 0.00196 0.00176 -1.03268 D9 0.99600 0.00006 -0.00002 0.00310 0.00307 0.99907 D10 0.95668 0.00004 -0.00012 0.00041 0.00030 0.95698 D11 3.08693 0.00004 -0.00032 0.00153 0.00121 3.08814 D12 -1.16581 0.00009 -0.00016 0.00267 0.00252 -1.16329 D13 -1.05217 0.00000 0.00005 0.00046 0.00051 -1.05167 D14 1.07808 0.00000 -0.00016 0.00157 0.00142 1.07949 D15 3.10853 0.00005 0.00001 0.00271 0.00273 3.11125 D16 -3.10777 -0.00013 -0.00003 -0.00208 -0.00211 -3.10988 D17 -0.95926 -0.00009 -0.00027 -0.00445 -0.00472 -0.96398 D18 1.13118 0.00004 0.00010 -0.00317 -0.00307 1.12810 D19 -0.97568 0.00001 0.00002 0.00023 0.00024 -0.97544 D20 1.17283 0.00005 -0.00023 -0.00215 -0.00237 1.17046 D21 -3.01992 0.00018 0.00014 -0.00087 -0.00073 -3.02064 D22 1.05333 -0.00015 -0.00005 -0.00099 -0.00104 1.05229 D23 -3.08135 -0.00011 -0.00029 -0.00336 -0.00365 -3.08500 D24 -0.99091 0.00002 0.00008 -0.00209 -0.00200 -0.99291 D25 3.12470 -0.00002 -0.00017 0.00128 0.00111 3.12581 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -3.12470 0.00002 0.00017 -0.00128 -0.00111 -3.12581 D29 -3.13132 -0.00011 -0.00002 -0.00118 -0.00120 -3.13252 D30 1.00849 0.00004 -0.00010 0.00053 0.00043 1.00892 D31 -1.02872 -0.00012 -0.00001 -0.00032 -0.00033 -1.02905 D32 0.02669 -0.00008 0.00015 -0.00237 -0.00222 0.02447 D33 -2.11668 0.00007 0.00007 -0.00067 -0.00060 -2.11728 D34 2.12930 -0.00009 0.00015 -0.00151 -0.00136 2.12794 D35 -0.95668 -0.00004 0.00012 -0.00041 -0.00030 -0.95698 D36 1.16581 -0.00009 0.00016 -0.00267 -0.00252 1.16329 D37 -3.08693 -0.00004 0.00032 -0.00153 -0.00121 -3.08814 D38 -3.11849 -0.00002 -0.00001 -0.00084 -0.00085 -3.11934 D39 -0.99600 -0.00006 0.00002 -0.00310 -0.00307 -0.99907 D40 1.03445 -0.00001 0.00019 -0.00196 -0.00177 1.03268 D41 1.05217 0.00000 -0.00005 -0.00046 -0.00051 1.05167 D42 -3.10853 -0.00005 -0.00001 -0.00271 -0.00273 -3.11125 D43 -1.07808 0.00000 0.00016 -0.00158 -0.00142 -1.07949 D44 -1.17284 -0.00005 0.00023 0.00215 0.00238 -1.17046 D45 0.97567 -0.00001 -0.00001 -0.00022 -0.00024 0.97543 D46 3.01991 -0.00018 -0.00014 0.00087 0.00073 3.02064 D47 0.95925 0.00009 0.00027 0.00445 0.00472 0.96398 D48 3.10776 0.00013 0.00003 0.00208 0.00211 3.10987 D49 -1.13118 -0.00004 -0.00010 0.00318 0.00308 -1.12810 D50 3.08134 0.00011 0.00029 0.00337 0.00365 3.08499 D51 -1.05334 0.00015 0.00005 0.00099 0.00104 -1.05230 D52 0.99090 -0.00002 -0.00008 0.00209 0.00201 0.99291 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -2.10176 0.00005 -0.00015 0.00193 0.00178 -2.09998 D55 2.10439 0.00005 -0.00022 0.00145 0.00123 2.10562 D56 -2.10439 -0.00005 0.00022 -0.00145 -0.00123 -2.10562 D57 2.07704 0.00000 0.00007 0.00048 0.00055 2.07759 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 2.10176 -0.00005 0.00015 -0.00193 -0.00178 2.09998 D60 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D61 -2.07704 0.00000 -0.00007 -0.00048 -0.00055 -2.07759 D62 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D63 -2.12314 0.00013 0.00016 0.00225 0.00241 -2.12073 D64 2.13645 0.00052 -0.00014 0.00560 0.00546 2.14192 D65 2.12315 -0.00013 -0.00016 -0.00225 -0.00242 2.12073 D66 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D67 -2.02358 0.00039 -0.00030 0.00335 0.00305 -2.02053 D68 -2.13644 -0.00052 0.00014 -0.00561 -0.00547 -2.14191 D69 2.02360 -0.00039 0.00030 -0.00336 -0.00306 2.02054 D70 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D71 -1.89115 0.00006 0.00024 -0.00237 -0.00213 -1.89329 D72 2.27874 -0.00010 0.00011 -0.00383 -0.00372 2.27502 D73 0.19863 0.00000 0.00018 -0.00088 -0.00070 0.19793 D74 1.89114 -0.00006 -0.00024 0.00238 0.00214 1.89328 D75 -0.19864 0.00000 -0.00018 0.00089 0.00071 -0.19793 D76 -2.27875 0.00010 -0.00011 0.00383 0.00373 -2.27502 D77 -0.33224 0.00015 -0.00035 0.00208 0.00173 -0.33051 D78 -2.40092 0.00004 -0.00078 -0.00077 -0.00155 -2.40247 D79 1.78273 -0.00010 0.00006 0.00082 0.00087 1.78360 D80 0.33224 -0.00015 0.00035 -0.00208 -0.00173 0.33051 D81 2.40093 -0.00004 0.00078 0.00076 0.00154 2.40247 D82 -1.78272 0.00010 -0.00006 -0.00082 -0.00088 -1.78360 Item Value Threshold Converged? Maximum Force 0.000838 0.000450 NO RMS Force 0.000282 0.000300 YES Maximum Displacement 0.026984 0.001800 NO RMS Displacement 0.004769 0.001200 NO Predicted change in Energy=-3.122313D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.791758 1.295685 -0.025075 2 1 0 -0.816067 2.389111 -0.048145 3 6 0 -2.013532 0.669819 -0.665732 4 1 0 -2.819086 1.276107 -1.072046 5 6 0 -2.013535 -0.669794 -0.665750 6 1 0 -2.819091 -1.276067 -1.072080 7 6 0 -0.791764 -1.295681 -0.025110 8 1 0 -0.816077 -2.389107 -0.048210 9 6 0 -0.696543 0.777364 1.436967 10 6 0 -0.696546 -0.777401 1.436946 11 1 0 0.212082 1.177136 1.898283 12 1 0 -1.543635 1.168024 2.009337 13 1 0 -1.543639 -1.168073 2.009306 14 1 0 0.212077 -1.177188 1.898250 15 6 0 0.433239 -0.776838 -0.823019 16 1 0 0.405420 -1.184000 -1.838276 17 6 0 0.433242 0.776858 -0.822999 18 1 0 0.405421 1.184047 -1.838245 19 8 0 1.692168 -1.144788 -0.257272 20 8 0 1.692174 1.144790 -0.257247 21 6 0 2.299784 -0.000007 0.303422 22 1 0 3.367574 -0.000006 0.051954 23 1 0 2.184258 -0.000019 1.400012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093940 0.000000 3 C 1.514886 2.184331 0.000000 4 H 2.281795 2.509828 1.087011 0.000000 5 C 2.401314 3.342494 1.339613 2.144882 0.000000 6 H 3.438053 4.300475 2.144882 2.552174 1.087011 7 C 2.591366 3.684945 2.401314 3.438052 1.514886 8 H 3.684945 4.778219 3.342494 4.300475 2.184331 9 C 1.554120 2.194898 2.483419 3.324015 2.872308 10 C 2.538554 3.499512 2.872308 3.875192 2.483419 11 H 2.172798 2.512878 3.432914 4.245070 3.865072 12 H 2.172660 2.500729 2.761342 3.336672 3.279401 13 H 3.282397 4.173251 3.279401 4.134671 2.761342 14 H 3.289676 4.190946 3.865072 4.901965 3.432914 15 C 2.536274 3.490621 2.846796 3.854117 2.454159 16 H 3.296934 4.178963 3.265400 4.127551 2.736891 17 C 1.551286 2.181864 2.454158 3.299834 2.846796 18 H 2.175612 2.479651 2.736888 3.315567 3.265397 19 O 3.489945 4.338597 4.146306 5.184207 3.758285 20 O 2.499318 2.807727 3.758286 4.586132 4.146307 21 C 3.368139 3.942082 4.471311 5.451899 4.471312 22 H 4.357154 4.818792 5.469922 6.416120 5.469922 23 H 3.544911 4.099641 4.726249 5.724772 4.726250 6 7 8 9 10 6 H 0.000000 7 C 2.281795 0.000000 8 H 2.509828 1.093940 0.000000 9 C 3.875192 2.538554 3.499512 0.000000 10 C 3.324015 1.554120 2.194898 1.554765 0.000000 11 H 4.901966 3.289676 4.190947 1.094636 2.204234 12 H 4.134671 3.282397 4.173251 1.094435 2.197696 13 H 3.336672 2.172660 2.500729 2.197696 1.094435 14 H 4.245070 2.172798 2.512878 2.204234 1.094636 15 C 3.299835 1.551286 2.181864 2.966394 2.526630 16 H 3.315570 2.175613 2.479652 3.973474 3.479473 17 C 3.854116 2.536274 3.490621 2.526631 2.966394 18 H 4.127548 3.296932 4.178961 3.479473 3.973473 19 O 4.586132 2.499317 2.807727 3.503007 2.951492 20 O 5.184208 3.489947 4.338599 2.951496 3.503011 21 C 5.451900 3.368141 3.942085 3.296545 3.296546 22 H 6.416121 4.357155 4.818793 4.363441 4.363441 23 H 5.724774 3.544915 4.099646 2.984076 2.984078 11 12 13 14 15 11 H 0.000000 12 H 1.759249 0.000000 13 H 2.931704 2.336097 0.000000 14 H 2.354324 2.931704 1.759249 0.000000 15 C 3.357441 3.963933 3.476087 2.759438 0.000000 16 H 4.424276 4.912735 4.313116 3.741531 1.094213 17 C 2.759440 3.476087 3.963933 3.357441 1.553697 18 H 3.741533 4.313116 4.912734 4.424275 2.208287 19 O 3.496913 4.577886 3.950743 2.614956 1.428411 20 O 2.614962 3.950747 4.577890 3.496918 2.365939 21 C 2.878845 4.364208 4.364209 2.878846 2.314373 22 H 3.840798 5.414390 5.414390 3.840798 3.159013 23 H 2.350202 3.953832 3.953835 2.350206 2.934516 16 17 18 19 20 16 H 0.000000 17 C 2.208286 0.000000 18 H 2.368048 1.094213 0.000000 19 O 2.038831 2.365939 3.094942 0.000000 20 O 3.094940 1.428411 2.038830 2.289578 0.000000 21 C 3.094725 2.314373 3.094726 1.412126 1.412125 22 H 3.707987 3.159014 3.707989 2.052591 2.052591 23 H 3.879766 2.934515 3.879766 2.073460 2.073461 21 22 23 21 C 0.000000 22 H 1.097001 0.000000 23 H 1.102659 1.793738 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 -0.797540 1.295683 -0.028633 2 1 0 -0.821794 2.389110 -0.051775 3 6 0 -2.017755 0.669809 -0.672247 4 1 0 -2.822321 1.276092 -1.080521 5 6 0 -2.017756 -0.669804 -0.672250 6 1 0 -2.822323 -1.276083 -1.080528 7 6 0 -0.797542 -1.295683 -0.028640 8 1 0 -0.821798 -2.389109 -0.051787 9 6 0 -0.705873 0.777379 1.433642 10 6 0 -0.705874 -0.777386 1.433637 11 1 0 0.201629 1.177157 1.897156 12 1 0 -1.554352 1.168044 2.003950 13 1 0 -1.554353 -1.168053 2.003944 14 1 0 0.201628 -1.177168 1.897149 15 6 0 0.429393 -0.776847 -0.823579 16 1 0 0.404039 -1.184020 -1.838896 17 6 0 0.429393 0.776850 -0.823576 18 1 0 0.404036 1.184027 -1.838891 19 8 0 1.686946 -1.144789 -0.254774 20 8 0 1.686948 1.144789 -0.254774 21 6 0 2.293197 -0.000001 0.307380 22 1 0 3.361594 -0.000001 0.058504 23 1 0 2.175010 -0.000001 1.403686 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0116654 1.1797021 1.0812010 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 676.7340150039 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 7.28D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 2\Exo_Product_OptFreq_6-31G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000002 0.001518 0.000000 Ang= 0.17 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.584876098 A.U. after 9 cycles NFock= 9 Conv=0.39D-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 -0.000164947 -0.000130189 -0.000055271 2 1 0.000027887 0.000069328 0.000038367 3 6 0.000077542 -0.000006734 0.000005795 4 1 0.000061168 -0.000054331 0.000022149 5 6 0.000077536 0.000006763 0.000005786 6 1 0.000061165 0.000054327 0.000022137 7 6 -0.000164946 0.000130214 -0.000055218 8 1 0.000027900 -0.000069327 0.000038352 9 6 0.000079757 -0.000174803 -0.000142316 10 6 0.000079729 0.000174819 -0.000142384 11 1 0.000134852 0.000010071 0.000079741 12 1 -0.000028078 0.000072074 0.000015309 13 1 -0.000028074 -0.000072098 0.000015326 14 1 0.000134845 -0.000010087 0.000079776 15 6 0.000169376 -0.000358358 0.000061043 16 1 0.000000496 -0.000110500 -0.000042895 17 6 0.000169374 0.000358314 0.000060939 18 1 0.000000528 0.000110465 -0.000042924 19 8 -0.000249404 -0.000256289 -0.000154726 20 8 -0.000249503 0.000256428 -0.000154582 21 6 0.000050464 -0.000000098 0.000602220 22 1 -0.000119680 -0.000000025 -0.000264161 23 1 -0.000147990 0.000000036 0.000007538 ------------------------------------------------------------------- Cartesian Forces: Max 0.000602220 RMS 0.000144258 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000332030 RMS 0.000089040 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= -2.58D-05 DEPred=-3.12D-05 R= 8.26D-01 TightC=F SS= 1.41D+00 RLast= 2.54D-02 DXNew= 8.4853D-01 7.6102D-02 Trust test= 8.26D-01 RLast= 2.54D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00365 0.00616 0.01123 0.01278 0.01610 Eigenvalues --- 0.01828 0.01998 0.02940 0.03131 0.03611 Eigenvalues --- 0.04185 0.04415 0.04522 0.04930 0.04931 Eigenvalues --- 0.05187 0.05198 0.05729 0.06549 0.06890 Eigenvalues --- 0.07450 0.07644 0.07762 0.07814 0.08136 Eigenvalues --- 0.08173 0.08872 0.09500 0.10262 0.10293 Eigenvalues --- 0.11819 0.11997 0.12224 0.14574 0.15987 Eigenvalues --- 0.16330 0.19028 0.21016 0.23991 0.24198 Eigenvalues --- 0.25496 0.25787 0.27744 0.27808 0.28339 Eigenvalues --- 0.30263 0.32567 0.32905 0.32941 0.32946 Eigenvalues --- 0.33055 0.33148 0.33158 0.33288 0.33481 Eigenvalues --- 0.33885 0.35274 0.36088 0.36217 0.36238 Eigenvalues --- 0.38305 0.39342 0.51073 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-2.81718214D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.84597 0.16700 -0.01297 Iteration 1 RMS(Cart)= 0.00208007 RMS(Int)= 0.00000153 Iteration 2 RMS(Cart)= 0.00000212 RMS(Int)= 0.00000042 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06725 0.00007 -0.00025 0.00050 0.00025 2.06750 R2 2.86272 -0.00009 0.00012 -0.00053 -0.00041 2.86231 R3 2.93686 -0.00003 -0.00007 -0.00003 -0.00010 2.93676 R4 2.93151 -0.00021 -0.00046 0.00020 -0.00026 2.93125 R5 2.05415 -0.00008 0.00015 -0.00040 -0.00025 2.05391 R6 2.53150 0.00002 -0.00016 -0.00001 -0.00017 2.53133 R7 2.05415 -0.00008 0.00015 -0.00040 -0.00024 2.05391 R8 2.86272 -0.00009 0.00012 -0.00053 -0.00041 2.86231 R9 2.06725 0.00007 -0.00025 0.00050 0.00025 2.06750 R10 2.93686 -0.00003 -0.00007 -0.00003 -0.00010 2.93676 R11 2.93151 -0.00021 -0.00046 0.00020 -0.00026 2.93125 R12 2.93808 -0.00009 0.00005 -0.00034 -0.00029 2.93779 R13 2.06856 0.00015 -0.00017 0.00061 0.00044 2.06900 R14 2.06818 0.00006 -0.00011 0.00028 0.00017 2.06835 R15 2.06818 0.00006 -0.00011 0.00028 0.00017 2.06835 R16 2.06856 0.00015 -0.00017 0.00061 0.00044 2.06900 R17 2.06776 0.00008 -0.00029 0.00059 0.00030 2.06806 R18 2.93606 0.00033 -0.00043 0.00218 0.00175 2.93781 R19 2.69931 -0.00031 0.00017 -0.00077 -0.00060 2.69870 R20 2.06776 0.00008 -0.00029 0.00059 0.00030 2.06806 R21 2.69931 -0.00031 0.00017 -0.00077 -0.00060 2.69870 R22 2.66853 0.00023 0.00008 0.00035 0.00043 2.66896 R23 2.66853 0.00023 0.00008 0.00035 0.00043 2.66896 R24 2.07303 -0.00006 -0.00036 0.00034 -0.00002 2.07301 R25 2.08372 0.00002 -0.00037 0.00054 0.00017 2.08389 A1 1.96721 0.00003 -0.00028 0.00075 0.00047 1.96768 A2 1.93324 0.00000 0.00022 -0.00061 -0.00038 1.93285 A3 1.91877 0.00000 0.00006 -0.00016 -0.00010 1.91867 A4 1.88544 0.00005 0.00027 0.00040 0.00066 1.88610 A5 1.85581 0.00003 -0.00006 0.00048 0.00042 1.85624 A6 1.90071 -0.00011 -0.00022 -0.00087 -0.00109 1.89962 A7 2.12390 0.00000 -0.00027 0.00040 0.00013 2.12403 A8 1.99671 0.00002 -0.00004 0.00016 0.00012 1.99683 A9 2.16247 -0.00002 0.00031 -0.00055 -0.00024 2.16223 A10 2.16247 -0.00002 0.00031 -0.00055 -0.00024 2.16222 A11 1.99671 0.00002 -0.00004 0.00016 0.00012 1.99683 A12 2.12390 0.00000 -0.00027 0.00040 0.00013 2.12403 A13 1.96721 0.00003 -0.00028 0.00075 0.00047 1.96768 A14 1.88544 0.00005 0.00027 0.00040 0.00066 1.88610 A15 1.85581 0.00003 -0.00006 0.00048 0.00042 1.85624 A16 1.93324 0.00000 0.00022 -0.00061 -0.00038 1.93285 A17 1.91877 0.00000 0.00006 -0.00016 -0.00010 1.91867 A18 1.90071 -0.00011 -0.00022 -0.00087 -0.00109 1.89962 A19 1.91081 0.00003 -0.00005 0.00013 0.00009 1.91090 A20 1.90235 0.00002 -0.00016 0.00038 0.00022 1.90257 A21 1.90237 -0.00004 0.00019 -0.00051 -0.00032 1.90204 A22 1.94466 -0.00001 -0.00008 -0.00025 -0.00033 1.94433 A23 1.93580 -0.00001 0.00022 0.00016 0.00038 1.93619 A24 1.86681 0.00000 -0.00012 0.00008 -0.00004 1.86677 A25 1.91081 0.00003 -0.00005 0.00013 0.00009 1.91090 A26 1.90237 -0.00004 0.00019 -0.00051 -0.00032 1.90204 A27 1.90235 0.00002 -0.00016 0.00038 0.00022 1.90257 A28 1.93580 -0.00001 0.00022 0.00016 0.00038 1.93619 A29 1.94466 -0.00001 -0.00008 -0.00025 -0.00033 1.94433 A30 1.86681 0.00000 -0.00012 0.00008 -0.00004 1.86677 A31 1.90997 0.00006 0.00012 0.00025 0.00037 1.91034 A32 1.91182 -0.00002 0.00009 -0.00035 -0.00026 1.91156 A33 1.98898 -0.00017 -0.00092 -0.00027 -0.00119 1.98779 A34 1.95209 0.00001 0.00013 0.00084 0.00097 1.95305 A35 1.86925 0.00004 0.00034 -0.00004 0.00030 1.86955 A36 1.83132 0.00009 0.00024 -0.00041 -0.00016 1.83116 A37 1.91182 -0.00002 0.00009 -0.00035 -0.00026 1.91156 A38 1.90997 0.00006 0.00012 0.00025 0.00037 1.91034 A39 1.98898 -0.00017 -0.00092 -0.00027 -0.00119 1.98779 A40 1.95209 0.00001 0.00013 0.00084 0.00097 1.95305 A41 1.83132 0.00009 0.00024 -0.00041 -0.00016 1.83116 A42 1.86925 0.00004 0.00034 -0.00004 0.00030 1.86955 A43 1.90463 -0.00019 -0.00058 0.00031 -0.00027 1.90436 A44 1.90463 -0.00019 -0.00058 0.00031 -0.00027 1.90436 A45 1.89064 0.00017 0.00051 -0.00058 -0.00007 1.89057 A46 1.90478 -0.00017 -0.00034 -0.00085 -0.00119 1.90359 A47 1.92813 -0.00003 0.00000 0.00037 0.00036 1.92850 A48 1.90478 -0.00017 -0.00034 -0.00085 -0.00119 1.90359 A49 1.92813 -0.00003 0.00000 0.00036 0.00036 1.92850 A50 1.90705 0.00022 0.00017 0.00150 0.00167 1.90872 D1 -0.02447 0.00001 -0.00041 0.00108 0.00067 -0.02380 D2 3.13252 0.00003 -0.00018 0.00057 0.00039 3.13291 D3 2.11728 0.00006 -0.00012 0.00109 0.00096 2.11824 D4 -1.00892 0.00009 0.00011 0.00057 0.00068 -1.00823 D5 -2.12793 -0.00003 -0.00028 0.00052 0.00024 -2.12769 D6 1.02905 0.00000 -0.00005 0.00001 -0.00004 1.02901 D7 3.11934 0.00000 -0.00012 0.00027 0.00014 3.11948 D8 -1.03268 0.00002 -0.00036 0.00029 -0.00007 -1.03276 D9 0.99907 0.00001 -0.00048 0.00030 -0.00018 0.99889 D10 0.95698 -0.00008 -0.00010 -0.00055 -0.00065 0.95633 D11 3.08814 -0.00005 -0.00033 -0.00053 -0.00086 3.08727 D12 -1.16329 -0.00006 -0.00046 -0.00051 -0.00097 -1.16426 D13 -1.05167 -0.00008 -0.00006 -0.00087 -0.00093 -1.05259 D14 1.07949 -0.00006 -0.00029 -0.00086 -0.00115 1.07835 D15 3.11125 -0.00006 -0.00041 -0.00084 -0.00125 3.11000 D16 -3.10988 -0.00003 0.00031 -0.00083 -0.00052 -3.11039 D17 -0.96398 0.00000 0.00060 0.00015 0.00075 -0.96323 D18 1.12810 -0.00001 0.00052 0.00009 0.00061 1.12872 D19 -0.97544 0.00003 -0.00003 0.00028 0.00025 -0.97518 D20 1.17046 0.00006 0.00026 0.00126 0.00153 1.17199 D21 -3.02064 0.00005 0.00018 0.00121 0.00139 -3.01926 D22 1.05229 0.00005 0.00014 0.00057 0.00071 1.05300 D23 -3.08500 0.00008 0.00043 0.00155 0.00198 -3.08301 D24 -0.99291 0.00006 0.00035 0.00150 0.00184 -0.99107 D25 3.12581 -0.00003 -0.00025 0.00054 0.00029 3.12610 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -3.12581 0.00003 0.00025 -0.00054 -0.00029 -3.12610 D29 -3.13252 -0.00003 0.00018 -0.00057 -0.00039 -3.13291 D30 1.00892 -0.00009 -0.00011 -0.00057 -0.00068 1.00823 D31 -1.02905 0.00000 0.00005 -0.00001 0.00004 -1.02901 D32 0.02447 -0.00001 0.00041 -0.00108 -0.00067 0.02380 D33 -2.11728 -0.00006 0.00012 -0.00109 -0.00096 -2.11824 D34 2.12794 0.00003 0.00028 -0.00052 -0.00024 2.12769 D35 -0.95698 0.00008 0.00010 0.00055 0.00065 -0.95633 D36 1.16329 0.00006 0.00046 0.00051 0.00097 1.16426 D37 -3.08814 0.00005 0.00033 0.00053 0.00086 -3.08727 D38 -3.11934 0.00000 0.00012 -0.00027 -0.00014 -3.11948 D39 -0.99907 -0.00001 0.00048 -0.00031 0.00018 -0.99889 D40 1.03268 -0.00002 0.00036 -0.00029 0.00007 1.03276 D41 1.05167 0.00008 0.00006 0.00087 0.00093 1.05259 D42 -3.11125 0.00006 0.00041 0.00084 0.00125 -3.11000 D43 -1.07949 0.00006 0.00029 0.00085 0.00114 -1.07835 D44 -1.17046 -0.00006 -0.00026 -0.00126 -0.00152 -1.17199 D45 0.97543 -0.00003 0.00003 -0.00028 -0.00025 0.97518 D46 3.02064 -0.00005 -0.00018 -0.00121 -0.00139 3.01926 D47 0.96398 0.00000 -0.00060 -0.00015 -0.00075 0.96323 D48 3.10987 0.00003 -0.00031 0.00083 0.00052 3.11039 D49 -1.12810 0.00001 -0.00052 -0.00009 -0.00061 -1.12872 D50 3.08499 -0.00008 -0.00043 -0.00155 -0.00198 3.08301 D51 -1.05230 -0.00005 -0.00014 -0.00057 -0.00071 -1.05301 D52 0.99291 -0.00006 -0.00035 -0.00150 -0.00184 0.99107 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -2.09998 0.00004 -0.00034 0.00045 0.00010 -2.09988 D55 2.10562 0.00004 -0.00029 0.00040 0.00011 2.10573 D56 -2.10562 -0.00004 0.00029 -0.00040 -0.00011 -2.10573 D57 2.07759 -0.00001 -0.00005 0.00004 -0.00001 2.07757 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 2.09998 -0.00004 0.00034 -0.00045 -0.00010 2.09988 D60 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D61 -2.07759 0.00001 0.00005 -0.00004 0.00001 -2.07757 D62 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D63 -2.12073 -0.00006 -0.00030 -0.00063 -0.00093 -2.12166 D64 2.14192 -0.00017 -0.00090 -0.00076 -0.00166 2.14025 D65 2.12073 0.00006 0.00030 0.00063 0.00093 2.12166 D66 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D67 -2.02053 -0.00011 -0.00061 -0.00013 -0.00074 -2.02127 D68 -2.14191 0.00017 0.00091 0.00076 0.00166 -2.14025 D69 2.02054 0.00011 0.00061 0.00013 0.00073 2.02127 D70 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D71 -1.89329 0.00010 0.00044 0.00210 0.00254 -1.89075 D72 2.27502 0.00010 0.00062 0.00199 0.00261 2.27763 D73 0.19793 0.00003 0.00019 0.00125 0.00144 0.19937 D74 1.89328 -0.00010 -0.00044 -0.00210 -0.00254 1.89074 D75 -0.19793 -0.00003 -0.00019 -0.00124 -0.00144 -0.19937 D76 -2.27502 -0.00010 -0.00062 -0.00199 -0.00261 -2.27763 D77 -0.33051 -0.00008 -0.00043 -0.00203 -0.00246 -0.33297 D78 -2.40247 0.00011 -0.00012 -0.00019 -0.00031 -2.40278 D79 1.78360 -0.00003 -0.00011 -0.00173 -0.00184 1.78177 D80 0.33051 0.00008 0.00043 0.00203 0.00246 0.33297 D81 2.40247 -0.00011 0.00012 0.00019 0.00031 2.40278 D82 -1.78360 0.00003 0.00011 0.00173 0.00184 -1.78177 Item Value Threshold Converged? Maximum Force 0.000332 0.000450 YES RMS Force 0.000089 0.000300 YES Maximum Displacement 0.012838 0.001800 NO RMS Displacement 0.002081 0.001200 NO Predicted change in Energy=-3.886195D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.791906 1.295715 -0.025865 2 1 0 -0.816080 2.389288 -0.048390 3 6 0 -2.013897 0.669774 -0.665518 4 1 0 -2.819660 1.275769 -1.071507 5 6 0 -2.013899 -0.669749 -0.665536 6 1 0 -2.819665 -1.275730 -1.071541 7 6 0 -0.791911 -1.295712 -0.025900 8 1 0 -0.816089 -2.389284 -0.048455 9 6 0 -0.694171 0.777287 1.435915 10 6 0 -0.694174 -0.777323 1.435894 11 1 0 0.215508 1.176806 1.895921 12 1 0 -1.540277 1.168372 2.009622 13 1 0 -1.540282 -1.168421 2.009590 14 1 0 0.215503 -1.176858 1.895889 15 6 0 0.432870 -0.777300 -0.824164 16 1 0 0.405707 -1.185502 -1.839193 17 6 0 0.432872 0.777321 -0.824143 18 1 0 0.405709 1.185549 -1.839161 19 8 0 1.690792 -1.144944 -0.256787 20 8 0 1.690797 1.144945 -0.256760 21 6 0 2.296405 -0.000007 0.306324 22 1 0 3.364545 -0.000006 0.056392 23 1 0 2.177465 -0.000020 1.402641 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094072 0.000000 3 C 1.514669 2.184569 0.000000 4 H 2.281568 2.510185 1.086881 0.000000 5 C 2.401145 3.342656 1.339523 2.144551 0.000000 6 H 3.437670 4.300413 2.144551 2.551499 1.086881 7 C 2.591427 3.685148 2.401145 3.437670 1.514669 8 H 3.685148 4.778573 3.342656 4.300413 2.184569 9 C 1.554065 2.194669 2.483798 3.324658 2.872575 10 C 2.538459 3.499341 2.872575 3.875556 2.483798 11 H 2.173081 2.512893 3.433409 4.245899 3.865370 12 H 2.172437 2.500103 2.762117 3.337920 3.280164 13 H 3.282546 4.173373 3.280164 4.135702 2.762117 14 H 3.289624 4.190679 3.865370 4.902350 3.433409 15 C 2.536681 3.491272 2.847079 3.854247 2.454264 16 H 3.298314 4.180773 3.267116 4.129187 2.738242 17 C 1.551149 2.181768 2.454263 3.299789 2.847079 18 H 2.175882 2.479641 2.738240 3.316691 3.267114 19 O 3.489116 4.338045 4.145478 5.183416 3.757343 20 O 2.497971 2.806464 3.757343 4.585319 4.145478 21 C 3.365547 3.939811 4.468980 5.449783 4.468981 22 H 4.354509 4.816361 5.467852 6.414371 5.467852 23 H 3.540723 4.095802 4.721591 5.720166 4.721591 6 7 8 9 10 6 H 0.000000 7 C 2.281568 0.000000 8 H 2.510185 1.094072 0.000000 9 C 3.875556 2.538459 3.499341 0.000000 10 C 3.324658 1.554065 2.194669 1.554610 0.000000 11 H 4.902350 3.289625 4.190679 1.094869 2.204034 12 H 4.135702 3.282546 4.173373 1.094524 2.197904 13 H 3.337919 2.172437 2.500103 2.197904 1.094524 14 H 4.245899 2.173081 2.512893 2.204034 1.094869 15 C 3.299789 1.551149 2.181769 2.965622 2.525488 16 H 3.316693 2.175883 2.479641 3.973487 3.478870 17 C 3.854247 2.536681 3.491272 2.525488 2.965623 18 H 4.129185 3.298313 4.180772 3.478870 3.973487 19 O 4.585319 2.497970 2.806464 3.499752 2.947606 20 O 5.183416 3.489117 4.338046 2.947608 3.499754 21 C 5.449784 3.365548 3.939813 3.289940 3.289941 22 H 6.414371 4.354509 4.816362 4.356656 4.356656 23 H 5.720167 3.540725 4.095805 2.975165 2.975167 11 12 13 14 15 11 H 0.000000 12 H 1.759483 0.000000 13 H 2.931860 2.336792 0.000000 14 H 2.353664 2.931860 1.759483 0.000000 15 C 3.356283 3.963495 3.475121 2.757822 0.000000 16 H 4.423545 4.913344 4.312806 3.739931 1.094372 17 C 2.757822 3.475121 3.963495 3.356284 1.554621 18 H 3.739932 4.312806 4.913343 4.423545 2.209918 19 O 3.493013 4.574697 3.946753 2.609887 1.428092 20 O 2.609890 3.946755 4.574699 3.493016 2.366296 21 C 2.870860 4.357345 4.357346 2.870861 2.314076 22 H 3.832126 5.407171 5.407172 3.832127 3.158209 23 H 2.340410 3.944004 3.944006 2.340413 2.933672 16 17 18 19 20 16 H 0.000000 17 C 2.209918 0.000000 18 H 2.371051 1.094372 0.000000 19 O 2.038896 2.366296 3.096214 0.000000 20 O 3.096213 1.428092 2.038895 2.289889 0.000000 21 C 3.095703 2.314076 3.095704 1.412353 1.412353 22 H 3.708553 3.158209 3.708554 2.051929 2.051928 23 H 3.879945 2.933672 3.879945 2.073982 2.073982 21 22 23 21 C 0.000000 22 H 1.096992 0.000000 23 H 1.102750 1.794867 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 -0.797462 1.295713 -0.028385 2 1 0 -0.821610 2.389287 -0.050954 3 6 0 -2.018669 0.669763 -0.669525 4 1 0 -2.823936 1.275752 -1.076506 5 6 0 -2.018669 -0.669760 -0.669528 6 1 0 -2.823937 -1.275747 -1.076510 7 6 0 -0.797463 -1.295713 -0.028390 8 1 0 -0.821612 -2.389286 -0.050961 9 6 0 -0.701514 0.777303 1.433518 10 6 0 -0.701515 -0.777307 1.433516 11 1 0 0.207601 1.176829 1.894632 12 1 0 -1.548321 1.168393 2.006186 13 1 0 -1.548323 -1.168399 2.006182 14 1 0 0.207600 -1.176836 1.894628 15 6 0 0.428292 -0.777310 -0.825161 16 1 0 0.402371 -1.185523 -1.840218 17 6 0 0.428292 0.777311 -0.825160 18 1 0 0.402370 1.185528 -1.840215 19 8 0 1.685520 -1.144944 -0.256243 20 8 0 1.685522 1.144944 -0.256243 21 6 0 2.290442 0.000000 0.307595 22 1 0 3.358888 -0.000001 0.058969 23 1 0 2.170162 -0.000001 1.403766 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0115397 1.1809807 1.0821566 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 676.8647170019 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 7.26D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 2\Exo_Product_OptFreq_6-31G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000582 0.000000 Ang= 0.07 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.584879944 A.U. after 7 cycles NFock= 7 Conv=0.82D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000070672 -0.000033414 -0.000026312 2 1 0.000000106 -0.000013419 0.000003723 3 6 0.000069203 0.000045052 0.000037996 4 1 0.000000685 0.000009033 -0.000004547 5 6 0.000069192 -0.000045043 0.000037993 6 1 0.000000687 -0.000009034 -0.000004551 7 6 -0.000070669 0.000033434 -0.000026277 8 1 0.000000109 0.000013416 0.000003714 9 6 -0.000003199 -0.000059491 0.000021486 10 6 -0.000003215 0.000059493 0.000021443 11 1 -0.000043378 0.000008904 -0.000009568 12 1 0.000010411 0.000010884 0.000020303 13 1 0.000010414 -0.000010892 0.000020310 14 1 -0.000043375 -0.000008909 -0.000009549 15 6 0.000049392 -0.000088299 -0.000017754 16 1 0.000019756 0.000012941 0.000028622 17 6 0.000049388 0.000088277 -0.000017797 18 1 0.000019771 -0.000012965 0.000028607 19 8 -0.000067365 -0.000090526 -0.000088934 20 8 -0.000067419 0.000090617 -0.000088862 21 6 0.000225972 -0.000000064 0.000211785 22 1 -0.000095147 -0.000000016 -0.000025224 23 1 -0.000060647 0.000000018 -0.000116606 ------------------------------------------------------------------- Cartesian Forces: Max 0.000225972 RMS 0.000058005 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000110165 RMS 0.000024898 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= -3.85D-06 DEPred=-3.89D-06 R= 9.90D-01 TightC=F SS= 1.41D+00 RLast= 1.11D-02 DXNew= 8.4853D-01 3.3314D-02 Trust test= 9.90D-01 RLast= 1.11D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00365 0.00616 0.01117 0.01244 0.01609 Eigenvalues --- 0.01827 0.01994 0.02973 0.03133 0.03612 Eigenvalues --- 0.04183 0.04416 0.04570 0.04931 0.05031 Eigenvalues --- 0.05186 0.05195 0.05834 0.06550 0.06911 Eigenvalues --- 0.07440 0.07645 0.07762 0.07817 0.08174 Eigenvalues --- 0.08773 0.08872 0.09314 0.10262 0.10339 Eigenvalues --- 0.11814 0.11995 0.12223 0.14568 0.15988 Eigenvalues --- 0.16320 0.19028 0.20626 0.23365 0.24195 Eigenvalues --- 0.25474 0.25787 0.27742 0.27808 0.28793 Eigenvalues --- 0.29806 0.32397 0.32905 0.32936 0.32941 Eigenvalues --- 0.33155 0.33158 0.33288 0.33355 0.33850 Eigenvalues --- 0.34717 0.35341 0.36084 0.36217 0.36726 Eigenvalues --- 0.37123 0.39338 0.51079 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-2.04219052D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.01898 -0.01851 -0.00843 0.00795 Iteration 1 RMS(Cart)= 0.00023122 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06750 -0.00001 0.00001 -0.00003 -0.00002 2.06748 R2 2.86231 -0.00009 0.00004 -0.00034 -0.00030 2.86201 R3 2.93676 0.00003 -0.00004 0.00013 0.00009 2.93685 R4 2.93125 0.00005 0.00000 0.00016 0.00016 2.93141 R5 2.05391 0.00001 -0.00001 0.00001 -0.00001 2.05390 R6 2.53133 0.00001 -0.00004 0.00008 0.00004 2.53137 R7 2.05391 0.00001 -0.00001 0.00001 -0.00001 2.05390 R8 2.86231 -0.00009 0.00004 -0.00034 -0.00030 2.86201 R9 2.06750 -0.00001 0.00001 -0.00003 -0.00002 2.06748 R10 2.93676 0.00003 -0.00004 0.00013 0.00009 2.93685 R11 2.93125 0.00005 0.00000 0.00016 0.00016 2.93141 R12 2.93779 -0.00003 -0.00003 -0.00017 -0.00019 2.93759 R13 2.06900 -0.00004 0.00003 -0.00010 -0.00007 2.06893 R14 2.06835 0.00001 0.00001 0.00002 0.00004 2.06839 R15 2.06835 0.00001 0.00001 0.00002 0.00004 2.06839 R16 2.06900 -0.00004 0.00003 -0.00010 -0.00007 2.06893 R17 2.06806 -0.00003 0.00001 -0.00008 -0.00007 2.06800 R18 2.93781 0.00008 0.00000 0.00035 0.00034 2.93815 R19 2.69870 -0.00005 0.00011 -0.00027 -0.00017 2.69853 R20 2.06806 -0.00003 0.00001 -0.00008 -0.00007 2.06800 R21 2.69870 -0.00005 0.00011 -0.00027 -0.00017 2.69853 R22 2.66896 0.00009 0.00013 0.00019 0.00031 2.66927 R23 2.66896 0.00009 0.00013 0.00019 0.00031 2.66927 R24 2.07301 -0.00009 -0.00003 -0.00023 -0.00026 2.07275 R25 2.08389 -0.00011 -0.00005 -0.00027 -0.00032 2.08357 A1 1.96768 0.00000 -0.00002 0.00002 0.00001 1.96768 A2 1.93285 0.00000 -0.00001 -0.00009 -0.00010 1.93275 A3 1.91867 -0.00002 -0.00001 -0.00003 -0.00004 1.91863 A4 1.88610 -0.00002 0.00001 -0.00003 -0.00002 1.88608 A5 1.85624 0.00000 0.00005 -0.00013 -0.00008 1.85616 A6 1.89962 0.00004 -0.00001 0.00026 0.00025 1.89987 A7 2.12403 -0.00001 -0.00006 0.00002 -0.00004 2.12398 A8 1.99683 0.00001 -0.00002 0.00002 0.00000 1.99683 A9 2.16223 0.00000 0.00008 -0.00004 0.00004 2.16227 A10 2.16222 0.00000 0.00008 -0.00004 0.00004 2.16227 A11 1.99683 0.00001 -0.00002 0.00002 0.00000 1.99683 A12 2.12403 -0.00001 -0.00006 0.00002 -0.00004 2.12398 A13 1.96768 0.00000 -0.00002 0.00002 0.00001 1.96768 A14 1.88610 -0.00002 0.00001 -0.00003 -0.00002 1.88608 A15 1.85624 0.00000 0.00005 -0.00013 -0.00008 1.85616 A16 1.93285 0.00000 -0.00001 -0.00009 -0.00010 1.93275 A17 1.91867 -0.00002 -0.00001 -0.00003 -0.00004 1.91863 A18 1.89962 0.00004 -0.00001 0.00026 0.00025 1.89987 A19 1.91090 0.00000 -0.00001 -0.00001 -0.00001 1.91089 A20 1.90257 -0.00001 0.00004 -0.00010 -0.00006 1.90251 A21 1.90204 0.00001 -0.00004 0.00014 0.00010 1.90214 A22 1.94433 0.00002 0.00003 0.00010 0.00013 1.94446 A23 1.93619 0.00000 0.00002 0.00006 0.00008 1.93627 A24 1.86677 -0.00001 -0.00004 -0.00020 -0.00024 1.86654 A25 1.91090 0.00000 -0.00001 -0.00001 -0.00001 1.91089 A26 1.90204 0.00001 -0.00004 0.00014 0.00010 1.90214 A27 1.90257 -0.00001 0.00004 -0.00010 -0.00006 1.90251 A28 1.93619 0.00000 0.00002 0.00006 0.00008 1.93627 A29 1.94433 0.00002 0.00003 0.00010 0.00013 1.94446 A30 1.86677 -0.00001 -0.00004 -0.00020 -0.00024 1.86654 A31 1.91034 0.00001 0.00002 0.00009 0.00011 1.91046 A32 1.91156 -0.00002 -0.00002 -0.00010 -0.00012 1.91144 A33 1.98779 0.00001 0.00001 0.00012 0.00013 1.98792 A34 1.95305 0.00000 0.00007 -0.00006 0.00001 1.95306 A35 1.86955 -0.00002 -0.00010 -0.00009 -0.00018 1.86937 A36 1.83116 0.00002 0.00002 0.00002 0.00004 1.83120 A37 1.91156 -0.00002 -0.00002 -0.00010 -0.00012 1.91144 A38 1.91034 0.00001 0.00002 0.00009 0.00012 1.91046 A39 1.98779 0.00001 0.00001 0.00012 0.00013 1.98792 A40 1.95305 0.00000 0.00007 -0.00006 0.00001 1.95306 A41 1.83116 0.00002 0.00002 0.00002 0.00004 1.83120 A42 1.86955 -0.00002 -0.00010 -0.00009 -0.00018 1.86937 A43 1.90436 -0.00002 0.00001 -0.00015 -0.00014 1.90422 A44 1.90436 -0.00002 0.00001 -0.00015 -0.00014 1.90422 A45 1.89057 0.00000 -0.00004 0.00002 -0.00002 1.89055 A46 1.90359 -0.00001 -0.00008 -0.00007 -0.00014 1.90344 A47 1.92850 -0.00002 -0.00004 -0.00018 -0.00022 1.92827 A48 1.90359 -0.00001 -0.00008 -0.00007 -0.00014 1.90344 A49 1.92850 -0.00002 -0.00004 -0.00018 -0.00022 1.92827 A50 1.90872 0.00006 0.00027 0.00047 0.00074 1.90946 D1 -0.02380 0.00000 0.00005 0.00018 0.00023 -0.02356 D2 3.13291 0.00000 0.00000 0.00010 0.00011 3.13302 D3 2.11824 -0.00001 0.00004 0.00006 0.00010 2.11834 D4 -1.00823 -0.00001 -0.00001 -0.00002 -0.00003 -1.00827 D5 -2.12769 0.00002 0.00005 0.00028 0.00033 -2.12736 D6 1.02901 0.00002 0.00000 0.00021 0.00020 1.02922 D7 3.11948 -0.00001 0.00000 -0.00005 -0.00005 3.11943 D8 -1.03276 0.00000 0.00005 0.00000 0.00006 -1.03270 D9 0.99889 -0.00001 0.00000 -0.00021 -0.00020 0.99869 D10 0.95633 0.00000 0.00002 0.00000 0.00002 0.95635 D11 3.08727 0.00001 0.00007 0.00006 0.00013 3.08741 D12 -1.16426 0.00000 0.00003 -0.00016 -0.00013 -1.16439 D13 -1.05259 -0.00001 -0.00003 0.00003 0.00000 -1.05260 D14 1.07835 0.00001 0.00002 0.00008 0.00011 1.07846 D15 3.11000 -0.00001 -0.00003 -0.00013 -0.00015 3.10985 D16 -3.11039 0.00000 0.00000 -0.00005 -0.00005 -3.11045 D17 -0.96323 0.00000 0.00009 -0.00013 -0.00004 -0.96327 D18 1.12872 -0.00001 -0.00002 -0.00009 -0.00011 1.12861 D19 -0.97518 0.00000 0.00000 -0.00012 -0.00012 -0.97530 D20 1.17199 -0.00001 0.00009 -0.00020 -0.00011 1.17188 D21 -3.01926 -0.00002 -0.00001 -0.00016 -0.00017 -3.01943 D22 1.05300 -0.00001 0.00003 -0.00009 -0.00006 1.05294 D23 -3.08301 -0.00001 0.00012 -0.00017 -0.00005 -3.08307 D24 -0.99107 -0.00002 0.00001 -0.00013 -0.00012 -0.99119 D25 3.12610 0.00000 0.00005 0.00008 0.00013 3.12623 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -3.12610 0.00000 -0.00005 -0.00008 -0.00013 -3.12623 D29 -3.13291 0.00000 0.00000 -0.00010 -0.00011 -3.13302 D30 1.00823 0.00001 0.00001 0.00002 0.00003 1.00827 D31 -1.02901 -0.00002 0.00000 -0.00021 -0.00020 -1.02922 D32 0.02380 0.00000 -0.00005 -0.00018 -0.00023 0.02356 D33 -2.11824 0.00001 -0.00004 -0.00006 -0.00010 -2.11834 D34 2.12769 -0.00002 -0.00005 -0.00028 -0.00033 2.12736 D35 -0.95633 0.00000 -0.00002 0.00000 -0.00002 -0.95635 D36 1.16426 0.00000 -0.00003 0.00016 0.00013 1.16439 D37 -3.08727 -0.00001 -0.00007 -0.00006 -0.00013 -3.08740 D38 -3.11948 0.00001 0.00000 0.00005 0.00005 -3.11943 D39 -0.99889 0.00001 0.00000 0.00021 0.00020 -0.99869 D40 1.03276 0.00000 -0.00005 0.00000 -0.00006 1.03270 D41 1.05259 0.00001 0.00003 -0.00003 0.00000 1.05260 D42 -3.11000 0.00001 0.00003 0.00013 0.00015 -3.10985 D43 -1.07835 -0.00001 -0.00002 -0.00008 -0.00011 -1.07846 D44 -1.17199 0.00001 -0.00009 0.00020 0.00011 -1.17188 D45 0.97518 0.00000 0.00000 0.00012 0.00012 0.97530 D46 3.01926 0.00002 0.00001 0.00016 0.00017 3.01943 D47 0.96323 0.00000 -0.00009 0.00013 0.00004 0.96327 D48 3.11039 0.00000 0.00000 0.00005 0.00005 3.11045 D49 -1.12872 0.00001 0.00002 0.00009 0.00011 -1.12861 D50 3.08301 0.00001 -0.00012 0.00017 0.00005 3.08306 D51 -1.05301 0.00001 -0.00003 0.00009 0.00006 -1.05294 D52 0.99107 0.00002 -0.00001 0.00013 0.00012 0.99119 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -2.09988 -0.00001 0.00005 -0.00021 -0.00016 -2.10004 D55 2.10573 0.00000 0.00006 -0.00006 0.00000 2.10573 D56 -2.10573 0.00000 -0.00006 0.00006 0.00000 -2.10573 D57 2.07757 -0.00001 -0.00002 -0.00014 -0.00016 2.07741 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 2.09988 0.00001 -0.00005 0.00021 0.00016 2.10004 D60 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D61 -2.07757 0.00001 0.00002 0.00014 0.00016 -2.07741 D62 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D63 -2.12166 0.00000 -0.00006 -0.00001 -0.00007 -2.12173 D64 2.14025 0.00001 0.00001 0.00011 0.00012 2.14037 D65 2.12166 0.00000 0.00006 0.00001 0.00007 2.12173 D66 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D67 -2.02127 0.00001 0.00007 0.00012 0.00019 -2.02108 D68 -2.14025 -0.00001 -0.00001 -0.00011 -0.00012 -2.14037 D69 2.02127 -0.00001 -0.00007 -0.00012 -0.00019 2.02109 D70 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D71 -1.89075 0.00001 -0.00002 0.00040 0.00038 -1.89036 D72 2.27763 0.00000 0.00002 0.00027 0.00029 2.27791 D73 0.19937 0.00000 -0.00002 0.00036 0.00034 0.19971 D74 1.89074 -0.00001 0.00002 -0.00040 -0.00038 1.89036 D75 -0.19937 0.00000 0.00002 -0.00036 -0.00034 -0.19971 D76 -2.27763 0.00000 -0.00002 -0.00027 -0.00028 -2.27791 D77 -0.33297 0.00000 0.00005 -0.00063 -0.00057 -0.33354 D78 -2.40278 0.00002 0.00021 -0.00052 -0.00031 -2.40309 D79 1.78177 -0.00004 -0.00005 -0.00094 -0.00100 1.78077 D80 0.33297 0.00000 -0.00005 0.00062 0.00057 0.33354 D81 2.40278 -0.00002 -0.00021 0.00052 0.00031 2.40309 D82 -1.78177 0.00004 0.00005 0.00094 0.00099 -1.78077 Item Value Threshold Converged? Maximum Force 0.000110 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.001626 0.001800 YES RMS Displacement 0.000231 0.001200 YES Predicted change in Energy=-2.449895D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0941 -DE/DX = 0.0 ! ! R2 R(1,3) 1.5147 -DE/DX = -0.0001 ! ! R3 R(1,9) 1.5541 -DE/DX = 0.0 ! ! R4 R(1,17) 1.5511 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0869 -DE/DX = 0.0 ! ! R6 R(3,5) 1.3395 -DE/DX = 0.0 ! ! R7 R(5,6) 1.0869 -DE/DX = 0.0 ! ! R8 R(5,7) 1.5147 -DE/DX = -0.0001 ! ! R9 R(7,8) 1.0941 -DE/DX = 0.0 ! ! R10 R(7,10) 1.5541 -DE/DX = 0.0 ! ! R11 R(7,15) 1.5511 -DE/DX = 0.0 ! ! R12 R(9,10) 1.5546 -DE/DX = 0.0 ! ! R13 R(9,11) 1.0949 -DE/DX = 0.0 ! ! R14 R(9,12) 1.0945 -DE/DX = 0.0 ! ! R15 R(10,13) 1.0945 -DE/DX = 0.0 ! ! R16 R(10,14) 1.0949 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0944 -DE/DX = 0.0 ! ! R18 R(15,17) 1.5546 -DE/DX = 0.0001 ! ! R19 R(15,19) 1.4281 -DE/DX = 0.0 ! ! R20 R(17,18) 1.0944 -DE/DX = 0.0 ! ! R21 R(17,20) 1.4281 -DE/DX = 0.0 ! ! R22 R(19,21) 1.4124 -DE/DX = 0.0001 ! ! R23 R(20,21) 1.4124 -DE/DX = 0.0001 ! ! R24 R(21,22) 1.097 -DE/DX = -0.0001 ! ! R25 R(21,23) 1.1027 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 112.7396 -DE/DX = 0.0 ! ! A2 A(2,1,9) 110.7443 -DE/DX = 0.0 ! ! A3 A(2,1,17) 109.9316 -DE/DX = 0.0 ! ! A4 A(3,1,9) 108.0656 -DE/DX = 0.0 ! ! A5 A(3,1,17) 106.3544 -DE/DX = 0.0 ! ! A6 A(9,1,17) 108.8403 -DE/DX = 0.0 ! ! A7 A(1,3,4) 121.6977 -DE/DX = 0.0 ! ! A8 A(1,3,5) 114.4098 -DE/DX = 0.0 ! ! A9 A(4,3,5) 123.8864 -DE/DX = 0.0 ! ! A10 A(3,5,6) 123.8864 -DE/DX = 0.0 ! ! A11 A(3,5,7) 114.4098 -DE/DX = 0.0 ! ! A12 A(6,5,7) 121.6977 -DE/DX = 0.0 ! ! A13 A(5,7,8) 112.7396 -DE/DX = 0.0 ! ! A14 A(5,7,10) 108.0656 -DE/DX = 0.0 ! ! A15 A(5,7,15) 106.3545 -DE/DX = 0.0 ! ! A16 A(8,7,10) 110.7443 -DE/DX = 0.0 ! ! A17 A(8,7,15) 109.9316 -DE/DX = 0.0 ! ! A18 A(10,7,15) 108.8403 -DE/DX = 0.0 ! ! A19 A(1,9,10) 109.4863 -DE/DX = 0.0 ! ! A20 A(1,9,11) 109.0092 -DE/DX = 0.0 ! ! A21 A(1,9,12) 108.979 -DE/DX = 0.0 ! ! A22 A(10,9,11) 111.402 -DE/DX = 0.0 ! ! A23 A(10,9,12) 110.9355 -DE/DX = 0.0 ! ! A24 A(11,9,12) 106.9582 -DE/DX = 0.0 ! ! A25 A(7,10,9) 109.4863 -DE/DX = 0.0 ! ! A26 A(7,10,13) 108.979 -DE/DX = 0.0 ! ! A27 A(7,10,14) 109.0092 -DE/DX = 0.0 ! ! A28 A(9,10,13) 110.9355 -DE/DX = 0.0 ! ! A29 A(9,10,14) 111.402 -DE/DX = 0.0 ! ! A30 A(13,10,14) 106.9582 -DE/DX = 0.0 ! ! A31 A(7,15,16) 109.4545 -DE/DX = 0.0 ! ! A32 A(7,15,17) 109.5242 -DE/DX = 0.0 ! ! A33 A(7,15,19) 113.8918 -DE/DX = 0.0 ! ! A34 A(16,15,17) 111.9016 -DE/DX = 0.0 ! ! A35 A(16,15,19) 107.1174 -DE/DX = 0.0 ! ! A36 A(17,15,19) 104.9176 -DE/DX = 0.0 ! ! A37 A(1,17,15) 109.5242 -DE/DX = 0.0 ! ! A38 A(1,17,18) 109.4544 -DE/DX = 0.0 ! ! A39 A(1,17,20) 113.8918 -DE/DX = 0.0 ! ! A40 A(15,17,18) 111.9016 -DE/DX = 0.0 ! ! A41 A(15,17,20) 104.9176 -DE/DX = 0.0 ! ! A42 A(18,17,20) 107.1174 -DE/DX = 0.0 ! ! A43 A(15,19,21) 109.1118 -DE/DX = 0.0 ! ! A44 A(17,20,21) 109.1118 -DE/DX = 0.0 ! ! A45 A(19,21,20) 108.3218 -DE/DX = 0.0 ! ! A46 A(19,21,22) 109.0675 -DE/DX = 0.0 ! ! A47 A(19,21,23) 110.4947 -DE/DX = 0.0 ! ! A48 A(20,21,22) 109.0675 -DE/DX = 0.0 ! ! A49 A(20,21,23) 110.4947 -DE/DX = 0.0 ! ! A50 A(22,21,23) 109.3614 -DE/DX = 0.0001 ! ! D1 D(2,1,3,4) -1.3634 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 179.5027 -DE/DX = 0.0 ! ! D3 D(9,1,3,4) 121.3664 -DE/DX = 0.0 ! ! D4 D(9,1,3,5) -57.7676 -DE/DX = 0.0 ! ! D5 D(17,1,3,4) -121.9079 -DE/DX = 0.0 ! ! D6 D(17,1,3,5) 58.9581 -DE/DX = 0.0 ! ! D7 D(2,1,9,10) 178.7333 -DE/DX = 0.0 ! ! D8 D(2,1,9,11) -59.1726 -DE/DX = 0.0 ! ! D9 D(2,1,9,12) 57.2324 -DE/DX = 0.0 ! ! D10 D(3,1,9,10) 54.7937 -DE/DX = 0.0 ! ! D11 D(3,1,9,11) 176.8878 -DE/DX = 0.0 ! ! D12 D(3,1,9,12) -66.7072 -DE/DX = 0.0 ! ! D13 D(17,1,9,10) -60.3092 -DE/DX = 0.0 ! ! D14 D(17,1,9,11) 61.7849 -DE/DX = 0.0 ! ! D15 D(17,1,9,12) 178.1899 -DE/DX = 0.0 ! ! D16 D(2,1,17,15) -178.2124 -DE/DX = 0.0 ! ! D17 D(2,1,17,18) -55.1888 -DE/DX = 0.0 ! ! D18 D(2,1,17,20) 64.6707 -DE/DX = 0.0 ! ! D19 D(3,1,17,15) -55.8738 -DE/DX = 0.0 ! ! D20 D(3,1,17,18) 67.1499 -DE/DX = 0.0 ! ! D21 D(3,1,17,20) -172.9907 -DE/DX = 0.0 ! ! D22 D(9,1,17,15) 60.3327 -DE/DX = 0.0 ! ! D23 D(9,1,17,18) -176.6436 -DE/DX = 0.0 ! ! D24 D(9,1,17,20) -56.7842 -DE/DX = 0.0 ! ! D25 D(1,3,5,6) 179.1124 -DE/DX = 0.0 ! ! D26 D(1,3,5,7) 0.0 -DE/DX = 0.0 ! ! D27 D(4,3,5,6) 0.0 -DE/DX = 0.0 ! ! D28 D(4,3,5,7) -179.1124 -DE/DX = 0.0 ! ! D29 D(3,5,7,8) -179.5027 -DE/DX = 0.0 ! ! D30 D(3,5,7,10) 57.7676 -DE/DX = 0.0 ! ! D31 D(3,5,7,15) -58.9581 -DE/DX = 0.0 ! ! D32 D(6,5,7,8) 1.3634 -DE/DX = 0.0 ! ! D33 D(6,5,7,10) -121.3663 -DE/DX = 0.0 ! ! D34 D(6,5,7,15) 121.9079 -DE/DX = 0.0 ! ! D35 D(5,7,10,9) -54.7937 -DE/DX = 0.0 ! ! D36 D(5,7,10,13) 66.7071 -DE/DX = 0.0 ! ! D37 D(5,7,10,14) -176.8878 -DE/DX = 0.0 ! ! D38 D(8,7,10,9) -178.7333 -DE/DX = 0.0 ! ! D39 D(8,7,10,13) -57.2324 -DE/DX = 0.0 ! ! D40 D(8,7,10,14) 59.1726 -DE/DX = 0.0 ! ! D41 D(15,7,10,9) 60.3092 -DE/DX = 0.0 ! ! D42 D(15,7,10,13) -178.1899 -DE/DX = 0.0 ! ! D43 D(15,7,10,14) -61.7849 -DE/DX = 0.0 ! ! D44 D(5,7,15,16) -67.1499 -DE/DX = 0.0 ! ! D45 D(5,7,15,17) 55.8737 -DE/DX = 0.0 ! ! D46 D(5,7,15,19) 172.9906 -DE/DX = 0.0 ! ! D47 D(8,7,15,16) 55.1887 -DE/DX = 0.0 ! ! D48 D(8,7,15,17) 178.2124 -DE/DX = 0.0 ! ! D49 D(8,7,15,19) -64.6707 -DE/DX = 0.0 ! ! D50 D(10,7,15,16) 176.6435 -DE/DX = 0.0 ! ! D51 D(10,7,15,17) -60.3328 -DE/DX = 0.0 ! ! D52 D(10,7,15,19) 56.7841 -DE/DX = 0.0 ! ! D53 D(1,9,10,7) 0.0 -DE/DX = 0.0 ! ! D54 D(1,9,10,13) -120.3141 -DE/DX = 0.0 ! ! D55 D(1,9,10,14) 120.6496 -DE/DX = 0.0 ! ! D56 D(11,9,10,7) -120.6497 -DE/DX = 0.0 ! ! D57 D(11,9,10,13) 119.0363 -DE/DX = 0.0 ! ! D58 D(11,9,10,14) 0.0 -DE/DX = 0.0 ! ! D59 D(12,9,10,7) 120.3141 -DE/DX = 0.0 ! ! D60 D(12,9,10,13) 0.0 -DE/DX = 0.0 ! ! D61 D(12,9,10,14) -119.0363 -DE/DX = 0.0 ! ! D62 D(7,15,17,1) 0.0001 -DE/DX = 0.0 ! ! D63 D(7,15,17,18) -121.562 -DE/DX = 0.0 ! ! D64 D(7,15,17,20) 122.6276 -DE/DX = 0.0 ! ! D65 D(16,15,17,1) 121.5622 -DE/DX = 0.0 ! ! D66 D(16,15,17,18) 0.0001 -DE/DX = 0.0 ! ! D67 D(16,15,17,20) -115.8103 -DE/DX = 0.0 ! ! D68 D(19,15,17,1) -122.6274 -DE/DX = 0.0 ! ! D69 D(19,15,17,18) 115.8105 -DE/DX = 0.0 ! ! D70 D(19,15,17,20) 0.0001 -DE/DX = 0.0 ! ! D71 D(7,15,19,21) -108.3317 -DE/DX = 0.0 ! ! D72 D(16,15,19,21) 130.4984 -DE/DX = 0.0 ! ! D73 D(17,15,19,21) 11.4229 -DE/DX = 0.0 ! ! D74 D(1,17,20,21) 108.3316 -DE/DX = 0.0 ! ! D75 D(15,17,20,21) -11.4231 -DE/DX = 0.0 ! ! D76 D(18,17,20,21) -130.4986 -DE/DX = 0.0 ! ! D77 D(15,19,21,20) -19.0778 -DE/DX = 0.0 ! ! D78 D(15,19,21,22) -137.6692 -DE/DX = 0.0 ! ! D79 D(15,19,21,23) 102.0877 -DE/DX = 0.0 ! ! D80 D(17,20,21,19) 19.0779 -DE/DX = 0.0 ! ! D81 D(17,20,21,22) 137.6693 -DE/DX = 0.0 ! ! D82 D(17,20,21,23) -102.0876 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.791906 1.295715 -0.025865 2 1 0 -0.816080 2.389288 -0.048390 3 6 0 -2.013897 0.669774 -0.665518 4 1 0 -2.819660 1.275769 -1.071507 5 6 0 -2.013899 -0.669749 -0.665536 6 1 0 -2.819665 -1.275730 -1.071541 7 6 0 -0.791911 -1.295712 -0.025900 8 1 0 -0.816089 -2.389284 -0.048455 9 6 0 -0.694171 0.777287 1.435915 10 6 0 -0.694174 -0.777323 1.435894 11 1 0 0.215508 1.176806 1.895921 12 1 0 -1.540277 1.168372 2.009622 13 1 0 -1.540282 -1.168421 2.009590 14 1 0 0.215503 -1.176858 1.895889 15 6 0 0.432870 -0.777300 -0.824164 16 1 0 0.405707 -1.185502 -1.839193 17 6 0 0.432872 0.777321 -0.824143 18 1 0 0.405709 1.185549 -1.839161 19 8 0 1.690792 -1.144944 -0.256787 20 8 0 1.690797 1.144945 -0.256760 21 6 0 2.296405 -0.000007 0.306324 22 1 0 3.364545 -0.000006 0.056392 23 1 0 2.177465 -0.000020 1.402641 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094072 0.000000 3 C 1.514669 2.184569 0.000000 4 H 2.281568 2.510185 1.086881 0.000000 5 C 2.401145 3.342656 1.339523 2.144551 0.000000 6 H 3.437670 4.300413 2.144551 2.551499 1.086881 7 C 2.591427 3.685148 2.401145 3.437670 1.514669 8 H 3.685148 4.778573 3.342656 4.300413 2.184569 9 C 1.554065 2.194669 2.483798 3.324658 2.872575 10 C 2.538459 3.499341 2.872575 3.875556 2.483798 11 H 2.173081 2.512893 3.433409 4.245899 3.865370 12 H 2.172437 2.500103 2.762117 3.337920 3.280164 13 H 3.282546 4.173373 3.280164 4.135702 2.762117 14 H 3.289624 4.190679 3.865370 4.902350 3.433409 15 C 2.536681 3.491272 2.847079 3.854247 2.454264 16 H 3.298314 4.180773 3.267116 4.129187 2.738242 17 C 1.551149 2.181768 2.454263 3.299789 2.847079 18 H 2.175882 2.479641 2.738240 3.316691 3.267114 19 O 3.489116 4.338045 4.145478 5.183416 3.757343 20 O 2.497971 2.806464 3.757343 4.585319 4.145478 21 C 3.365547 3.939811 4.468980 5.449783 4.468981 22 H 4.354509 4.816361 5.467852 6.414371 5.467852 23 H 3.540723 4.095802 4.721591 5.720166 4.721591 6 7 8 9 10 6 H 0.000000 7 C 2.281568 0.000000 8 H 2.510185 1.094072 0.000000 9 C 3.875556 2.538459 3.499341 0.000000 10 C 3.324658 1.554065 2.194669 1.554610 0.000000 11 H 4.902350 3.289625 4.190679 1.094869 2.204034 12 H 4.135702 3.282546 4.173373 1.094524 2.197904 13 H 3.337919 2.172437 2.500103 2.197904 1.094524 14 H 4.245899 2.173081 2.512893 2.204034 1.094869 15 C 3.299789 1.551149 2.181769 2.965622 2.525488 16 H 3.316693 2.175883 2.479641 3.973487 3.478870 17 C 3.854247 2.536681 3.491272 2.525488 2.965623 18 H 4.129185 3.298313 4.180772 3.478870 3.973487 19 O 4.585319 2.497970 2.806464 3.499752 2.947606 20 O 5.183416 3.489117 4.338046 2.947608 3.499754 21 C 5.449784 3.365548 3.939813 3.289940 3.289941 22 H 6.414371 4.354509 4.816362 4.356656 4.356656 23 H 5.720167 3.540725 4.095805 2.975165 2.975167 11 12 13 14 15 11 H 0.000000 12 H 1.759483 0.000000 13 H 2.931860 2.336792 0.000000 14 H 2.353664 2.931860 1.759483 0.000000 15 C 3.356283 3.963495 3.475121 2.757822 0.000000 16 H 4.423545 4.913344 4.312806 3.739931 1.094372 17 C 2.757822 3.475121 3.963495 3.356284 1.554621 18 H 3.739932 4.312806 4.913343 4.423545 2.209918 19 O 3.493013 4.574697 3.946753 2.609887 1.428092 20 O 2.609890 3.946755 4.574699 3.493016 2.366296 21 C 2.870860 4.357345 4.357346 2.870861 2.314076 22 H 3.832126 5.407171 5.407172 3.832127 3.158209 23 H 2.340410 3.944004 3.944006 2.340413 2.933672 16 17 18 19 20 16 H 0.000000 17 C 2.209918 0.000000 18 H 2.371051 1.094372 0.000000 19 O 2.038896 2.366296 3.096214 0.000000 20 O 3.096213 1.428092 2.038895 2.289889 0.000000 21 C 3.095703 2.314076 3.095704 1.412353 1.412353 22 H 3.708553 3.158209 3.708554 2.051929 2.051928 23 H 3.879945 2.933672 3.879945 2.073982 2.073982 21 22 23 21 C 0.000000 22 H 1.096992 0.000000 23 H 1.102750 1.794867 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 -0.797462 1.295713 -0.028385 2 1 0 -0.821610 2.389287 -0.050954 3 6 0 -2.018669 0.669763 -0.669525 4 1 0 -2.823936 1.275752 -1.076506 5 6 0 -2.018669 -0.669760 -0.669528 6 1 0 -2.823937 -1.275747 -1.076510 7 6 0 -0.797463 -1.295713 -0.028390 8 1 0 -0.821612 -2.389286 -0.050961 9 6 0 -0.701514 0.777303 1.433518 10 6 0 -0.701515 -0.777307 1.433516 11 1 0 0.207601 1.176829 1.894632 12 1 0 -1.548321 1.168393 2.006186 13 1 0 -1.548323 -1.168399 2.006182 14 1 0 0.207600 -1.176836 1.894628 15 6 0 0.428292 -0.777310 -0.825161 16 1 0 0.402371 -1.185523 -1.840218 17 6 0 0.428292 0.777311 -0.825160 18 1 0 0.402370 1.185528 -1.840215 19 8 0 1.685520 -1.144944 -0.256243 20 8 0 1.685522 1.144944 -0.256243 21 6 0 2.290442 0.000000 0.307595 22 1 0 3.358888 -0.000001 0.058969 23 1 0 2.170162 -0.000001 1.403766 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0115397 1.1809807 1.0821566 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.15183 -19.15183 -10.27628 -10.23798 -10.23780 Alpha occ. eigenvalues -- -10.19216 -10.19213 -10.18532 -10.18448 -10.18257 Alpha occ. eigenvalues -- -10.18238 -1.08218 -0.99186 -0.86267 -0.75237 Alpha occ. eigenvalues -- -0.74956 -0.74118 -0.64157 -0.61847 -0.59224 Alpha occ. eigenvalues -- -0.58780 -0.52794 -0.50954 -0.49770 -0.48526 Alpha occ. eigenvalues -- -0.44835 -0.43797 -0.43332 -0.40529 -0.40504 Alpha occ. eigenvalues -- -0.39495 -0.38605 -0.37601 -0.35192 -0.33596 Alpha occ. eigenvalues -- -0.32368 -0.30711 -0.29996 -0.26220 -0.26126 Alpha occ. eigenvalues -- -0.23773 Alpha virt. eigenvalues -- 0.01200 0.08131 0.10153 0.10909 0.13088 Alpha virt. eigenvalues -- 0.13592 0.14062 0.14500 0.15470 0.17192 Alpha virt. eigenvalues -- 0.17328 0.17610 0.20203 0.20531 0.21067 Alpha virt. eigenvalues -- 0.22024 0.22364 0.22763 0.23991 0.24672 Alpha virt. eigenvalues -- 0.25522 0.28059 0.31711 0.34531 0.39842 Alpha virt. eigenvalues -- 0.42240 0.48766 0.50029 0.51623 0.53864 Alpha virt. eigenvalues -- 0.55203 0.55505 0.56420 0.59579 0.59598 Alpha virt. eigenvalues -- 0.61127 0.62251 0.63524 0.64067 0.66717 Alpha virt. eigenvalues -- 0.67520 0.67865 0.71087 0.71142 0.76823 Alpha virt. eigenvalues -- 0.78467 0.80789 0.81095 0.82503 0.83158 Alpha virt. eigenvalues -- 0.84535 0.84827 0.85254 0.86461 0.86754 Alpha virt. eigenvalues -- 0.88029 0.89899 0.91603 0.92073 0.93367 Alpha virt. eigenvalues -- 0.94087 0.94859 0.96365 1.02679 1.03208 Alpha virt. eigenvalues -- 1.08794 1.10657 1.11222 1.16003 1.17481 Alpha virt. eigenvalues -- 1.19826 1.21351 1.25603 1.30471 1.33021 Alpha virt. eigenvalues -- 1.37301 1.39221 1.48529 1.48891 1.53246 Alpha virt. eigenvalues -- 1.58330 1.60897 1.62668 1.63873 1.67144 Alpha virt. eigenvalues -- 1.69920 1.71230 1.74325 1.76614 1.77147 Alpha virt. eigenvalues -- 1.78118 1.83545 1.83724 1.87127 1.90599 Alpha virt. eigenvalues -- 1.92547 1.93274 1.99708 2.01135 2.01480 Alpha virt. eigenvalues -- 2.02176 2.05149 2.05678 2.07262 2.09642 Alpha virt. eigenvalues -- 2.12496 2.12960 2.18736 2.21056 2.21620 Alpha virt. eigenvalues -- 2.24406 2.26305 2.31064 2.36655 2.37320 Alpha virt. eigenvalues -- 2.39120 2.41236 2.44117 2.46305 2.46835 Alpha virt. eigenvalues -- 2.48835 2.54455 2.57288 2.62386 2.66999 Alpha virt. eigenvalues -- 2.67647 2.69547 2.70665 2.72696 2.77712 Alpha virt. eigenvalues -- 2.82181 2.82569 2.86896 2.89867 2.92674 Alpha virt. eigenvalues -- 2.99075 3.15600 4.01872 4.17456 4.21392 Alpha virt. eigenvalues -- 4.26807 4.27412 4.41453 4.42803 4.56003 Alpha virt. eigenvalues -- 4.56468 4.71280 5.03157 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.070539 0.370090 0.345822 -0.041981 -0.051477 0.005507 2 H 0.370090 0.610102 -0.035312 -0.005881 0.006776 -0.000131 3 C 0.345822 -0.035312 4.978390 0.366283 0.654524 -0.047069 4 H -0.041981 -0.005881 0.366283 0.592962 -0.047069 -0.006582 5 C -0.051477 0.006776 0.654524 -0.047069 4.978390 0.366283 6 H 0.005507 -0.000131 -0.047069 -0.006582 0.366283 0.592962 7 C 0.009585 -0.000011 -0.051477 0.005507 0.345822 -0.041981 8 H -0.000011 0.000000 0.006776 -0.000131 -0.035312 -0.005881 9 C 0.345631 -0.040577 -0.025713 0.003483 -0.033366 -0.000176 10 C -0.039858 0.005162 -0.033366 -0.000176 -0.025713 0.003483 11 H -0.033508 -0.001200 0.005132 -0.000181 0.000880 0.000019 12 H -0.030501 -0.002393 -0.004797 0.000493 0.002125 -0.000003 13 H 0.001613 -0.000145 0.002125 -0.000003 -0.004797 0.000493 14 H 0.001502 -0.000134 0.000880 0.000019 0.005132 -0.000181 15 C -0.048195 0.005516 -0.017403 0.000008 -0.033694 0.002221 16 H 0.003265 -0.000168 0.001584 0.000010 0.002432 0.000333 17 C 0.347127 -0.036973 -0.033694 0.002221 -0.017403 0.000008 18 H -0.063396 -0.004994 0.002432 0.000333 0.001584 0.000010 19 O -0.001099 -0.000074 0.000846 0.000003 0.002474 -0.000051 20 O -0.045182 0.000839 0.002474 -0.000051 0.000846 0.000003 21 C 0.001079 -0.000360 -0.000127 0.000001 -0.000127 0.000001 22 H -0.000426 -0.000002 0.000015 0.000000 0.000015 0.000000 23 H 0.002672 0.000073 -0.000110 0.000000 -0.000110 0.000000 7 8 9 10 11 12 1 C 0.009585 -0.000011 0.345631 -0.039858 -0.033508 -0.030501 2 H -0.000011 0.000000 -0.040577 0.005162 -0.001200 -0.002393 3 C -0.051477 0.006776 -0.025713 -0.033366 0.005132 -0.004797 4 H 0.005507 -0.000131 0.003483 -0.000176 -0.000181 0.000493 5 C 0.345822 -0.035312 -0.033366 -0.025713 0.000880 0.002125 6 H -0.041981 -0.005881 -0.000176 0.003483 0.000019 -0.000003 7 C 5.070539 0.370090 -0.039858 0.345631 0.001502 0.001613 8 H 0.370090 0.610102 0.005162 -0.040577 -0.000134 -0.000145 9 C -0.039858 0.005162 5.086293 0.357694 0.362107 0.368588 10 C 0.345631 -0.040577 0.357694 5.086293 -0.032806 -0.030335 11 H 0.001502 -0.000134 0.362107 -0.032806 0.587254 -0.035696 12 H 0.001613 -0.000145 0.368588 -0.030335 -0.035696 0.591214 13 H -0.030501 -0.002393 -0.030335 0.368588 0.004162 -0.010652 14 H -0.033508 -0.001200 -0.032806 0.362107 -0.009995 0.004162 15 C 0.347127 -0.036973 -0.024582 -0.025787 0.002526 0.000201 16 H -0.063396 -0.004994 0.000110 0.006121 -0.000040 0.000008 17 C -0.048195 0.005516 -0.025787 -0.024582 -0.009896 0.004510 18 H 0.003265 -0.000168 0.006121 0.000110 0.000255 -0.000159 19 O -0.045182 0.000839 0.000883 -0.001636 -0.000390 -0.000019 20 O -0.001098 -0.000074 -0.001636 0.000883 0.009466 0.000158 21 C 0.001079 -0.000360 0.000603 0.000603 -0.000479 0.000015 22 H -0.000426 -0.000002 0.000148 0.000148 0.000119 -0.000002 23 H 0.002672 0.000073 -0.001131 -0.001131 0.000190 0.000022 13 14 15 16 17 18 1 C 0.001613 0.001502 -0.048195 0.003265 0.347127 -0.063396 2 H -0.000145 -0.000134 0.005516 -0.000168 -0.036973 -0.004994 3 C 0.002125 0.000880 -0.017403 0.001584 -0.033694 0.002432 4 H -0.000003 0.000019 0.000008 0.000010 0.002221 0.000333 5 C -0.004797 0.005132 -0.033694 0.002432 -0.017403 0.001584 6 H 0.000493 -0.000181 0.002221 0.000333 0.000008 0.000010 7 C -0.030501 -0.033508 0.347127 -0.063396 -0.048195 0.003265 8 H -0.002393 -0.001200 -0.036973 -0.004994 0.005516 -0.000168 9 C -0.030335 -0.032806 -0.024582 0.000110 -0.025787 0.006121 10 C 0.368588 0.362107 -0.025787 0.006121 -0.024582 0.000110 11 H 0.004162 -0.009995 0.002526 -0.000040 -0.009896 0.000255 12 H -0.010652 0.004162 0.000201 0.000008 0.004510 -0.000159 13 H 0.591214 -0.035696 0.004510 -0.000159 0.000201 0.000008 14 H -0.035696 0.587254 -0.009896 0.000255 0.002526 -0.000040 15 C 0.004510 -0.009896 4.895950 0.375345 0.330847 -0.036503 16 H -0.000159 0.000255 0.375345 0.615026 -0.036503 -0.006015 17 C 0.000201 0.002526 0.330847 -0.036503 4.895950 0.375345 18 H 0.000008 -0.000040 -0.036503 -0.006015 0.375345 0.615026 19 O 0.000158 0.009466 0.227040 -0.042462 -0.032032 0.002697 20 O -0.000019 -0.000390 -0.032032 0.002697 0.227040 -0.042462 21 C 0.000015 -0.000479 -0.057767 0.005693 -0.057767 0.005693 22 H -0.000002 0.000119 0.002827 0.000248 0.002827 0.000248 23 H 0.000022 0.000190 0.002017 -0.000608 0.002017 -0.000608 19 20 21 22 23 1 C -0.001099 -0.045182 0.001079 -0.000426 0.002672 2 H -0.000074 0.000839 -0.000360 -0.000002 0.000073 3 C 0.000846 0.002474 -0.000127 0.000015 -0.000110 4 H 0.000003 -0.000051 0.000001 0.000000 0.000000 5 C 0.002474 0.000846 -0.000127 0.000015 -0.000110 6 H -0.000051 0.000003 0.000001 0.000000 0.000000 7 C -0.045182 -0.001098 0.001079 -0.000426 0.002672 8 H 0.000839 -0.000074 -0.000360 -0.000002 0.000073 9 C 0.000883 -0.001636 0.000603 0.000148 -0.001131 10 C -0.001636 0.000883 0.000603 0.000148 -0.001131 11 H -0.000390 0.009466 -0.000479 0.000119 0.000190 12 H -0.000019 0.000158 0.000015 -0.000002 0.000022 13 H 0.000158 -0.000019 0.000015 -0.000002 0.000022 14 H 0.009466 -0.000390 -0.000479 0.000119 0.000190 15 C 0.227040 -0.032032 -0.057767 0.002827 0.002017 16 H -0.042462 0.002697 0.005693 0.000248 -0.000608 17 C -0.032032 0.227040 -0.057767 0.002827 0.002017 18 H 0.002697 -0.042462 0.005693 0.000248 -0.000608 19 O 8.257485 -0.048498 0.264205 -0.033608 -0.053396 20 O -0.048498 8.257484 0.264205 -0.033609 -0.053396 21 C 0.264205 0.264205 4.641928 0.373217 0.352798 22 H -0.033608 -0.033609 0.373217 0.617938 -0.073491 23 H -0.053396 -0.053396 0.352798 -0.073491 0.701747 Mulliken charges: 1 1 C -0.148799 2 H 0.129800 3 C -0.118215 4 H 0.130733 5 C -0.118215 6 H 0.130733 7 C -0.148799 8 H 0.129800 9 C -0.280856 10 C -0.280856 11 H 0.150714 12 H 0.141593 13 H 0.141593 14 H 0.150714 15 C 0.126698 16 H 0.141220 17 C 0.126698 18 H 0.141220 19 O -0.507649 20 O -0.507649 21 C 0.206334 22 H 0.143697 23 H 0.119491 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.018999 3 C 0.012519 5 C 0.012519 7 C -0.018999 9 C 0.011451 10 C 0.011451 15 C 0.267918 17 C 0.267918 19 O -0.507649 20 O -0.507649 21 C 0.469521 Electronic spatial extent (au): = 1323.8442 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3952 Y= 0.0000 Z= 0.1065 Tot= 1.3993 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.4586 YY= -66.6806 ZZ= -63.5027 XY= 0.0000 XZ= 2.2486 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4220 YY= -1.8000 ZZ= 1.3779 XY= 0.0000 XZ= 2.2486 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 18.0251 YYY= 0.0000 ZZZ= -2.8498 XYY= -8.7965 XXY= 0.0000 XXZ= 1.5922 XZZ= 5.9716 YZZ= 0.0000 YYZ= -2.2178 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -849.7222 YYYY= -446.1399 ZZZZ= -383.2018 XXXY= 0.0000 XXXZ= 18.3394 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -7.7460 ZZZY= 0.0000 XXYY= -234.1666 XXZZ= -209.6018 YYZZ= -135.7993 XXYZ= 0.0000 YYXZ= 4.0962 ZZXY= 0.0000 N-N= 6.768647170019D+02 E-N=-2.518921705658D+03 KE= 4.960157370204D+02 1|1| IMPERIAL COLLEGE-CHWS-265|FOpt|RB3LYP|6-31G(d)|C9H12O2|SR2815|20- Feb-2018|0||# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid= ultrafine||Title Card Required||0,1|C,-0.7919057531,1.2957149847,-0.02 58645049|H,-0.8160796304,2.3892883769,-0.0483903841|C,-2.0138969707,0. 6697738877,-0.6655178961|H,-2.8196598613,1.2757688182,-1.0715065482|C, -2.0138993812,-0.6697488221,-0.665536089|H,-2.8196645389,-1.2757297906 ,-1.0715410821|C,-0.7919105627,-1.2957116934,-0.0258995236|H,-0.816088 5177,-2.3892843836,-0.048454736|C,-0.6941712787,0.7772865984,1.4359147 39|C,-0.6941742464,-0.7773230727,1.4358938017|H,0.2155078308,1.1768060 712,1.8959208211|H,-1.5402770823,1.1683718392,2.0096218795|H,-1.540281 624,-1.1684205053,2.0095902852|H,0.2155034011,-1.1768583801,1.89588893 33|C,0.4328699047,-0.7773003188,-0.8241635265|H,0.4057072106,-1.185502 0454,-1.8391925549|C,0.4328723257,0.7773206236,-0.82414325|H,0.4057092 72,1.1855490777,-1.8391614941|O,1.6907924512,-1.1449436189,-0.25678719 89|O,1.6907971375,1.1449449634,-0.2567598568|C,2.296404687,-0.00000716 15,0.3063242776|H,3.3645454292,-0.0000060895,0.0563919957|H,2.17746479 77,-0.0000203592,1.4026409122||Version=EM64W-G09RevD.01|State=1-A|HF=- 500.5848799|RMSD=8.208e-009|RMSF=5.800e-005|Dipole=-0.5488646,0.000000 8,0.0425827|Quadrupole=0.3178697,-1.3382438,1.0203741,-0.0000247,1.672 6355,-0.0000289|PG=C01 [X(C9H12O2)]||@ IT IS A SIMPLE TASK TO MAKE THINGS COMPLEX, BUT A COMPLEX TASK TO MAKE THEM SIMPLE. Job cpu time: 0 days 0 hours 4 minutes 30.0 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 20 16:11:25 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: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 2\Exo_Product_OptFreq_6-31G.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.7919057531,1.2957149847,-0.0258645049 H,0,-0.8160796304,2.3892883769,-0.0483903841 C,0,-2.0138969707,0.6697738877,-0.6655178961 H,0,-2.8196598613,1.2757688182,-1.0715065482 C,0,-2.0138993812,-0.6697488221,-0.665536089 H,0,-2.8196645389,-1.2757297906,-1.0715410821 C,0,-0.7919105627,-1.2957116934,-0.0258995236 H,0,-0.8160885177,-2.3892843836,-0.048454736 C,0,-0.6941712787,0.7772865984,1.435914739 C,0,-0.6941742464,-0.7773230727,1.4358938017 H,0,0.2155078308,1.1768060712,1.8959208211 H,0,-1.5402770823,1.1683718392,2.0096218795 H,0,-1.540281624,-1.1684205053,2.0095902852 H,0,0.2155034011,-1.1768583801,1.8958889333 C,0,0.4328699047,-0.7773003188,-0.8241635265 H,0,0.4057072106,-1.1855020454,-1.8391925549 C,0,0.4328723257,0.7773206236,-0.82414325 H,0,0.405709272,1.1855490777,-1.8391614941 O,0,1.6907924512,-1.1449436189,-0.2567871989 O,0,1.6907971375,1.1449449634,-0.2567598568 C,0,2.296404687,-0.0000071615,0.3063242776 H,0,3.3645454292,-0.0000060895,0.0563919957 H,0,2.1774647977,-0.0000203592,1.4026409122 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0941 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.5147 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.5541 calculate D2E/DX2 analytically ! ! R4 R(1,17) 1.5511 calculate D2E/DX2 analytically ! ! R5 R(3,4) 1.0869 calculate D2E/DX2 analytically ! ! R6 R(3,5) 1.3395 calculate D2E/DX2 analytically ! ! R7 R(5,6) 1.0869 calculate D2E/DX2 analytically ! ! R8 R(5,7) 1.5147 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.0941 calculate D2E/DX2 analytically ! ! R10 R(7,10) 1.5541 calculate D2E/DX2 analytically ! ! R11 R(7,15) 1.5511 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.5546 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.0949 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.0945 calculate D2E/DX2 analytically ! ! R15 R(10,13) 1.0945 calculate D2E/DX2 analytically ! ! R16 R(10,14) 1.0949 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0944 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.5546 calculate D2E/DX2 analytically ! ! R19 R(15,19) 1.4281 calculate D2E/DX2 analytically ! ! R20 R(17,18) 1.0944 calculate D2E/DX2 analytically ! ! R21 R(17,20) 1.4281 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.4124 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.4124 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.097 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.1027 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 112.7396 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 110.7443 calculate D2E/DX2 analytically ! ! A3 A(2,1,17) 109.9316 calculate D2E/DX2 analytically ! ! A4 A(3,1,9) 108.0656 calculate D2E/DX2 analytically ! ! A5 A(3,1,17) 106.3544 calculate D2E/DX2 analytically ! ! A6 A(9,1,17) 108.8403 calculate D2E/DX2 analytically ! ! A7 A(1,3,4) 121.6977 calculate D2E/DX2 analytically ! ! A8 A(1,3,5) 114.4098 calculate D2E/DX2 analytically ! ! A9 A(4,3,5) 123.8864 calculate D2E/DX2 analytically ! ! A10 A(3,5,6) 123.8864 calculate D2E/DX2 analytically ! ! A11 A(3,5,7) 114.4098 calculate D2E/DX2 analytically ! ! A12 A(6,5,7) 121.6977 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 112.7396 calculate D2E/DX2 analytically ! ! A14 A(5,7,10) 108.0656 calculate D2E/DX2 analytically ! ! A15 A(5,7,15) 106.3545 calculate D2E/DX2 analytically ! ! A16 A(8,7,10) 110.7443 calculate D2E/DX2 analytically ! ! A17 A(8,7,15) 109.9316 calculate D2E/DX2 analytically ! ! A18 A(10,7,15) 108.8403 calculate D2E/DX2 analytically ! ! A19 A(1,9,10) 109.4863 calculate D2E/DX2 analytically ! ! A20 A(1,9,11) 109.0092 calculate D2E/DX2 analytically ! ! A21 A(1,9,12) 108.979 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 111.402 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 110.9355 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 106.9582 calculate D2E/DX2 analytically ! ! A25 A(7,10,9) 109.4863 calculate D2E/DX2 analytically ! ! A26 A(7,10,13) 108.979 calculate D2E/DX2 analytically ! ! A27 A(7,10,14) 109.0092 calculate D2E/DX2 analytically ! ! A28 A(9,10,13) 110.9355 calculate D2E/DX2 analytically ! ! A29 A(9,10,14) 111.402 calculate D2E/DX2 analytically ! ! A30 A(13,10,14) 106.9582 calculate D2E/DX2 analytically ! ! A31 A(7,15,16) 109.4545 calculate D2E/DX2 analytically ! ! A32 A(7,15,17) 109.5242 calculate D2E/DX2 analytically ! ! A33 A(7,15,19) 113.8918 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 111.9016 calculate D2E/DX2 analytically ! ! A35 A(16,15,19) 107.1174 calculate D2E/DX2 analytically ! ! A36 A(17,15,19) 104.9176 calculate D2E/DX2 analytically ! ! A37 A(1,17,15) 109.5242 calculate D2E/DX2 analytically ! ! A38 A(1,17,18) 109.4544 calculate D2E/DX2 analytically ! ! A39 A(1,17,20) 113.8918 calculate D2E/DX2 analytically ! ! A40 A(15,17,18) 111.9016 calculate D2E/DX2 analytically ! ! A41 A(15,17,20) 104.9176 calculate D2E/DX2 analytically ! ! A42 A(18,17,20) 107.1174 calculate D2E/DX2 analytically ! ! A43 A(15,19,21) 109.1118 calculate D2E/DX2 analytically ! ! A44 A(17,20,21) 109.1118 calculate D2E/DX2 analytically ! ! A45 A(19,21,20) 108.3218 calculate D2E/DX2 analytically ! ! A46 A(19,21,22) 109.0675 calculate D2E/DX2 analytically ! ! A47 A(19,21,23) 110.4947 calculate D2E/DX2 analytically ! ! A48 A(20,21,22) 109.0675 calculate D2E/DX2 analytically ! ! A49 A(20,21,23) 110.4947 calculate D2E/DX2 analytically ! ! A50 A(22,21,23) 109.3614 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -1.3634 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 179.5027 calculate D2E/DX2 analytically ! ! D3 D(9,1,3,4) 121.3664 calculate D2E/DX2 analytically ! ! D4 D(9,1,3,5) -57.7676 calculate D2E/DX2 analytically ! ! D5 D(17,1,3,4) -121.9079 calculate D2E/DX2 analytically ! ! D6 D(17,1,3,5) 58.9581 calculate D2E/DX2 analytically ! ! D7 D(2,1,9,10) 178.7333 calculate D2E/DX2 analytically ! ! D8 D(2,1,9,11) -59.1726 calculate D2E/DX2 analytically ! ! D9 D(2,1,9,12) 57.2324 calculate D2E/DX2 analytically ! ! D10 D(3,1,9,10) 54.7937 calculate D2E/DX2 analytically ! ! D11 D(3,1,9,11) 176.8878 calculate D2E/DX2 analytically ! ! D12 D(3,1,9,12) -66.7072 calculate D2E/DX2 analytically ! ! D13 D(17,1,9,10) -60.3092 calculate D2E/DX2 analytically ! ! D14 D(17,1,9,11) 61.7849 calculate D2E/DX2 analytically ! ! D15 D(17,1,9,12) 178.1899 calculate D2E/DX2 analytically ! ! D16 D(2,1,17,15) -178.2124 calculate D2E/DX2 analytically ! ! D17 D(2,1,17,18) -55.1888 calculate D2E/DX2 analytically ! ! D18 D(2,1,17,20) 64.6707 calculate D2E/DX2 analytically ! ! D19 D(3,1,17,15) -55.8738 calculate D2E/DX2 analytically ! ! D20 D(3,1,17,18) 67.1499 calculate D2E/DX2 analytically ! ! D21 D(3,1,17,20) -172.9907 calculate D2E/DX2 analytically ! ! D22 D(9,1,17,15) 60.3327 calculate D2E/DX2 analytically ! ! D23 D(9,1,17,18) -176.6436 calculate D2E/DX2 analytically ! ! D24 D(9,1,17,20) -56.7842 calculate D2E/DX2 analytically ! ! D25 D(1,3,5,6) 179.1124 calculate D2E/DX2 analytically ! ! D26 D(1,3,5,7) 0.0 calculate D2E/DX2 analytically ! ! D27 D(4,3,5,6) 0.0 calculate D2E/DX2 analytically ! ! D28 D(4,3,5,7) -179.1124 calculate D2E/DX2 analytically ! ! D29 D(3,5,7,8) -179.5027 calculate D2E/DX2 analytically ! ! D30 D(3,5,7,10) 57.7676 calculate D2E/DX2 analytically ! ! D31 D(3,5,7,15) -58.9581 calculate D2E/DX2 analytically ! ! D32 D(6,5,7,8) 1.3634 calculate D2E/DX2 analytically ! ! D33 D(6,5,7,10) -121.3663 calculate D2E/DX2 analytically ! ! D34 D(6,5,7,15) 121.9079 calculate D2E/DX2 analytically ! ! D35 D(5,7,10,9) -54.7937 calculate D2E/DX2 analytically ! ! D36 D(5,7,10,13) 66.7071 calculate D2E/DX2 analytically ! ! D37 D(5,7,10,14) -176.8878 calculate D2E/DX2 analytically ! ! D38 D(8,7,10,9) -178.7333 calculate D2E/DX2 analytically ! ! D39 D(8,7,10,13) -57.2324 calculate D2E/DX2 analytically ! ! D40 D(8,7,10,14) 59.1726 calculate D2E/DX2 analytically ! ! D41 D(15,7,10,9) 60.3092 calculate D2E/DX2 analytically ! ! D42 D(15,7,10,13) -178.1899 calculate D2E/DX2 analytically ! ! D43 D(15,7,10,14) -61.7849 calculate D2E/DX2 analytically ! ! D44 D(5,7,15,16) -67.1499 calculate D2E/DX2 analytically ! ! D45 D(5,7,15,17) 55.8737 calculate D2E/DX2 analytically ! ! D46 D(5,7,15,19) 172.9906 calculate D2E/DX2 analytically ! ! D47 D(8,7,15,16) 55.1887 calculate D2E/DX2 analytically ! ! D48 D(8,7,15,17) 178.2124 calculate D2E/DX2 analytically ! ! D49 D(8,7,15,19) -64.6707 calculate D2E/DX2 analytically ! ! D50 D(10,7,15,16) 176.6435 calculate D2E/DX2 analytically ! ! D51 D(10,7,15,17) -60.3328 calculate D2E/DX2 analytically ! ! D52 D(10,7,15,19) 56.7841 calculate D2E/DX2 analytically ! ! D53 D(1,9,10,7) 0.0 calculate D2E/DX2 analytically ! ! D54 D(1,9,10,13) -120.3141 calculate D2E/DX2 analytically ! ! D55 D(1,9,10,14) 120.6496 calculate D2E/DX2 analytically ! ! D56 D(11,9,10,7) -120.6497 calculate D2E/DX2 analytically ! ! D57 D(11,9,10,13) 119.0363 calculate D2E/DX2 analytically ! ! D58 D(11,9,10,14) 0.0 calculate D2E/DX2 analytically ! ! D59 D(12,9,10,7) 120.3141 calculate D2E/DX2 analytically ! ! D60 D(12,9,10,13) 0.0 calculate D2E/DX2 analytically ! ! D61 D(12,9,10,14) -119.0363 calculate D2E/DX2 analytically ! ! D62 D(7,15,17,1) 0.0001 calculate D2E/DX2 analytically ! ! D63 D(7,15,17,18) -121.562 calculate D2E/DX2 analytically ! ! D64 D(7,15,17,20) 122.6276 calculate D2E/DX2 analytically ! ! D65 D(16,15,17,1) 121.5622 calculate D2E/DX2 analytically ! ! D66 D(16,15,17,18) 0.0001 calculate D2E/DX2 analytically ! ! D67 D(16,15,17,20) -115.8103 calculate D2E/DX2 analytically ! ! D68 D(19,15,17,1) -122.6274 calculate D2E/DX2 analytically ! ! D69 D(19,15,17,18) 115.8105 calculate D2E/DX2 analytically ! ! D70 D(19,15,17,20) 0.0001 calculate D2E/DX2 analytically ! ! D71 D(7,15,19,21) -108.3317 calculate D2E/DX2 analytically ! ! D72 D(16,15,19,21) 130.4984 calculate D2E/DX2 analytically ! ! D73 D(17,15,19,21) 11.4229 calculate D2E/DX2 analytically ! ! D74 D(1,17,20,21) 108.3316 calculate D2E/DX2 analytically ! ! D75 D(15,17,20,21) -11.4231 calculate D2E/DX2 analytically ! ! D76 D(18,17,20,21) -130.4986 calculate D2E/DX2 analytically ! ! D77 D(15,19,21,20) -19.0778 calculate D2E/DX2 analytically ! ! D78 D(15,19,21,22) -137.6692 calculate D2E/DX2 analytically ! ! D79 D(15,19,21,23) 102.0877 calculate D2E/DX2 analytically ! ! D80 D(17,20,21,19) 19.0779 calculate D2E/DX2 analytically ! ! D81 D(17,20,21,22) 137.6693 calculate D2E/DX2 analytically ! ! D82 D(17,20,21,23) -102.0876 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 -0.791906 1.295715 -0.025865 2 1 0 -0.816080 2.389288 -0.048390 3 6 0 -2.013897 0.669774 -0.665518 4 1 0 -2.819660 1.275769 -1.071507 5 6 0 -2.013899 -0.669749 -0.665536 6 1 0 -2.819665 -1.275730 -1.071541 7 6 0 -0.791911 -1.295712 -0.025900 8 1 0 -0.816089 -2.389284 -0.048455 9 6 0 -0.694171 0.777287 1.435915 10 6 0 -0.694174 -0.777323 1.435894 11 1 0 0.215508 1.176806 1.895921 12 1 0 -1.540277 1.168372 2.009622 13 1 0 -1.540282 -1.168421 2.009590 14 1 0 0.215503 -1.176858 1.895889 15 6 0 0.432870 -0.777300 -0.824164 16 1 0 0.405707 -1.185502 -1.839193 17 6 0 0.432872 0.777321 -0.824143 18 1 0 0.405709 1.185549 -1.839161 19 8 0 1.690792 -1.144944 -0.256787 20 8 0 1.690797 1.144945 -0.256760 21 6 0 2.296405 -0.000007 0.306324 22 1 0 3.364545 -0.000006 0.056392 23 1 0 2.177465 -0.000020 1.402641 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094072 0.000000 3 C 1.514669 2.184569 0.000000 4 H 2.281568 2.510185 1.086881 0.000000 5 C 2.401145 3.342656 1.339523 2.144551 0.000000 6 H 3.437670 4.300413 2.144551 2.551499 1.086881 7 C 2.591427 3.685148 2.401145 3.437670 1.514669 8 H 3.685148 4.778573 3.342656 4.300413 2.184569 9 C 1.554065 2.194669 2.483798 3.324658 2.872575 10 C 2.538459 3.499341 2.872575 3.875556 2.483798 11 H 2.173081 2.512893 3.433409 4.245899 3.865370 12 H 2.172437 2.500103 2.762117 3.337920 3.280164 13 H 3.282546 4.173373 3.280164 4.135702 2.762117 14 H 3.289624 4.190679 3.865370 4.902350 3.433409 15 C 2.536681 3.491272 2.847079 3.854247 2.454264 16 H 3.298314 4.180773 3.267116 4.129187 2.738242 17 C 1.551149 2.181768 2.454263 3.299789 2.847079 18 H 2.175882 2.479641 2.738240 3.316691 3.267114 19 O 3.489116 4.338045 4.145478 5.183416 3.757343 20 O 2.497971 2.806464 3.757343 4.585319 4.145478 21 C 3.365547 3.939811 4.468980 5.449783 4.468981 22 H 4.354509 4.816361 5.467852 6.414371 5.467852 23 H 3.540723 4.095802 4.721591 5.720166 4.721591 6 7 8 9 10 6 H 0.000000 7 C 2.281568 0.000000 8 H 2.510185 1.094072 0.000000 9 C 3.875556 2.538459 3.499341 0.000000 10 C 3.324658 1.554065 2.194669 1.554610 0.000000 11 H 4.902350 3.289625 4.190679 1.094869 2.204034 12 H 4.135702 3.282546 4.173373 1.094524 2.197904 13 H 3.337919 2.172437 2.500103 2.197904 1.094524 14 H 4.245899 2.173081 2.512893 2.204034 1.094869 15 C 3.299789 1.551149 2.181769 2.965622 2.525488 16 H 3.316693 2.175883 2.479641 3.973487 3.478870 17 C 3.854247 2.536681 3.491272 2.525488 2.965623 18 H 4.129185 3.298313 4.180772 3.478870 3.973487 19 O 4.585319 2.497970 2.806464 3.499752 2.947606 20 O 5.183416 3.489117 4.338046 2.947608 3.499754 21 C 5.449784 3.365548 3.939813 3.289940 3.289941 22 H 6.414371 4.354509 4.816362 4.356656 4.356656 23 H 5.720167 3.540725 4.095805 2.975165 2.975167 11 12 13 14 15 11 H 0.000000 12 H 1.759483 0.000000 13 H 2.931860 2.336792 0.000000 14 H 2.353664 2.931860 1.759483 0.000000 15 C 3.356283 3.963495 3.475121 2.757822 0.000000 16 H 4.423545 4.913344 4.312806 3.739931 1.094372 17 C 2.757822 3.475121 3.963495 3.356284 1.554621 18 H 3.739932 4.312806 4.913343 4.423545 2.209918 19 O 3.493013 4.574697 3.946753 2.609887 1.428092 20 O 2.609890 3.946755 4.574699 3.493016 2.366296 21 C 2.870860 4.357345 4.357346 2.870861 2.314076 22 H 3.832126 5.407171 5.407172 3.832127 3.158209 23 H 2.340410 3.944004 3.944006 2.340413 2.933672 16 17 18 19 20 16 H 0.000000 17 C 2.209918 0.000000 18 H 2.371051 1.094372 0.000000 19 O 2.038896 2.366296 3.096214 0.000000 20 O 3.096213 1.428092 2.038895 2.289889 0.000000 21 C 3.095703 2.314076 3.095704 1.412353 1.412353 22 H 3.708553 3.158209 3.708554 2.051929 2.051928 23 H 3.879945 2.933672 3.879945 2.073982 2.073982 21 22 23 21 C 0.000000 22 H 1.096992 0.000000 23 H 1.102750 1.794867 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 -0.797462 1.295713 -0.028385 2 1 0 -0.821610 2.389287 -0.050954 3 6 0 -2.018669 0.669763 -0.669525 4 1 0 -2.823936 1.275752 -1.076506 5 6 0 -2.018669 -0.669760 -0.669528 6 1 0 -2.823937 -1.275747 -1.076510 7 6 0 -0.797463 -1.295713 -0.028390 8 1 0 -0.821612 -2.389286 -0.050961 9 6 0 -0.701514 0.777303 1.433518 10 6 0 -0.701515 -0.777307 1.433516 11 1 0 0.207601 1.176829 1.894632 12 1 0 -1.548321 1.168393 2.006186 13 1 0 -1.548323 -1.168399 2.006182 14 1 0 0.207600 -1.176836 1.894628 15 6 0 0.428292 -0.777310 -0.825161 16 1 0 0.402371 -1.185523 -1.840218 17 6 0 0.428292 0.777311 -0.825160 18 1 0 0.402370 1.185528 -1.840215 19 8 0 1.685520 -1.144944 -0.256243 20 8 0 1.685522 1.144944 -0.256243 21 6 0 2.290442 0.000000 0.307595 22 1 0 3.358888 -0.000001 0.058969 23 1 0 2.170162 -0.000001 1.403766 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0115397 1.1809807 1.0821566 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 676.8647170019 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 7.26D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 2\Exo_Product_OptFreq_6-31G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.584879944 A.U. after 1 cycles NFock= 1 Conv=0.33D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 7.58D+01 3.95D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.31D+01 8.21D-01. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 9.72D-02 3.91D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 2.90D-04 2.21D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 3.92D-07 8.52D-05. 53 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 2.92D-10 2.09D-06. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 1.98D-13 5.60D-08. 1 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 1.19D-16 1.44D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 402 with 72 vectors. Isotropic polarizability for W= 0.000000 87.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.15183 -19.15183 -10.27628 -10.23798 -10.23780 Alpha occ. eigenvalues -- -10.19216 -10.19213 -10.18532 -10.18448 -10.18257 Alpha occ. eigenvalues -- -10.18238 -1.08218 -0.99186 -0.86267 -0.75237 Alpha occ. eigenvalues -- -0.74956 -0.74118 -0.64157 -0.61847 -0.59224 Alpha occ. eigenvalues -- -0.58780 -0.52794 -0.50954 -0.49770 -0.48526 Alpha occ. eigenvalues -- -0.44835 -0.43797 -0.43332 -0.40529 -0.40504 Alpha occ. eigenvalues -- -0.39495 -0.38605 -0.37601 -0.35192 -0.33596 Alpha occ. eigenvalues -- -0.32368 -0.30711 -0.29996 -0.26220 -0.26126 Alpha occ. eigenvalues -- -0.23773 Alpha virt. eigenvalues -- 0.01200 0.08131 0.10153 0.10909 0.13088 Alpha virt. eigenvalues -- 0.13592 0.14062 0.14500 0.15470 0.17192 Alpha virt. eigenvalues -- 0.17328 0.17610 0.20203 0.20531 0.21067 Alpha virt. eigenvalues -- 0.22024 0.22364 0.22763 0.23991 0.24672 Alpha virt. eigenvalues -- 0.25522 0.28059 0.31711 0.34531 0.39842 Alpha virt. eigenvalues -- 0.42240 0.48766 0.50029 0.51623 0.53864 Alpha virt. eigenvalues -- 0.55203 0.55505 0.56420 0.59579 0.59598 Alpha virt. eigenvalues -- 0.61127 0.62251 0.63524 0.64067 0.66717 Alpha virt. eigenvalues -- 0.67520 0.67865 0.71087 0.71142 0.76823 Alpha virt. eigenvalues -- 0.78467 0.80789 0.81095 0.82503 0.83158 Alpha virt. eigenvalues -- 0.84535 0.84827 0.85254 0.86461 0.86754 Alpha virt. eigenvalues -- 0.88029 0.89899 0.91603 0.92073 0.93367 Alpha virt. eigenvalues -- 0.94087 0.94859 0.96365 1.02679 1.03208 Alpha virt. eigenvalues -- 1.08794 1.10657 1.11222 1.16003 1.17481 Alpha virt. eigenvalues -- 1.19826 1.21351 1.25603 1.30471 1.33021 Alpha virt. eigenvalues -- 1.37301 1.39221 1.48529 1.48891 1.53246 Alpha virt. eigenvalues -- 1.58330 1.60897 1.62668 1.63873 1.67144 Alpha virt. eigenvalues -- 1.69920 1.71230 1.74325 1.76614 1.77147 Alpha virt. eigenvalues -- 1.78118 1.83545 1.83724 1.87127 1.90599 Alpha virt. eigenvalues -- 1.92547 1.93274 1.99708 2.01135 2.01480 Alpha virt. eigenvalues -- 2.02176 2.05149 2.05678 2.07262 2.09642 Alpha virt. eigenvalues -- 2.12496 2.12960 2.18736 2.21056 2.21620 Alpha virt. eigenvalues -- 2.24406 2.26305 2.31064 2.36655 2.37320 Alpha virt. eigenvalues -- 2.39120 2.41236 2.44117 2.46305 2.46835 Alpha virt. eigenvalues -- 2.48835 2.54455 2.57288 2.62387 2.66999 Alpha virt. eigenvalues -- 2.67647 2.69547 2.70665 2.72696 2.77712 Alpha virt. eigenvalues -- 2.82181 2.82569 2.86896 2.89867 2.92674 Alpha virt. eigenvalues -- 2.99075 3.15600 4.01872 4.17456 4.21392 Alpha virt. eigenvalues -- 4.26807 4.27412 4.41453 4.42803 4.56003 Alpha virt. eigenvalues -- 4.56468 4.71280 5.03157 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.070539 0.370090 0.345822 -0.041981 -0.051477 0.005507 2 H 0.370090 0.610102 -0.035312 -0.005881 0.006776 -0.000131 3 C 0.345822 -0.035312 4.978390 0.366283 0.654524 -0.047069 4 H -0.041981 -0.005881 0.366283 0.592962 -0.047069 -0.006582 5 C -0.051477 0.006776 0.654524 -0.047069 4.978389 0.366283 6 H 0.005507 -0.000131 -0.047069 -0.006582 0.366283 0.592962 7 C 0.009585 -0.000011 -0.051477 0.005507 0.345822 -0.041981 8 H -0.000011 0.000000 0.006776 -0.000131 -0.035312 -0.005881 9 C 0.345631 -0.040577 -0.025713 0.003483 -0.033366 -0.000176 10 C -0.039858 0.005162 -0.033366 -0.000176 -0.025713 0.003483 11 H -0.033508 -0.001200 0.005132 -0.000181 0.000880 0.000019 12 H -0.030501 -0.002393 -0.004797 0.000493 0.002125 -0.000003 13 H 0.001613 -0.000145 0.002125 -0.000003 -0.004797 0.000493 14 H 0.001502 -0.000134 0.000880 0.000019 0.005132 -0.000181 15 C -0.048195 0.005516 -0.017403 0.000008 -0.033694 0.002221 16 H 0.003265 -0.000168 0.001584 0.000010 0.002432 0.000333 17 C 0.347127 -0.036973 -0.033694 0.002221 -0.017403 0.000008 18 H -0.063396 -0.004994 0.002432 0.000333 0.001584 0.000010 19 O -0.001099 -0.000074 0.000846 0.000003 0.002474 -0.000051 20 O -0.045182 0.000839 0.002474 -0.000051 0.000846 0.000003 21 C 0.001079 -0.000360 -0.000127 0.000001 -0.000127 0.000001 22 H -0.000426 -0.000002 0.000015 0.000000 0.000015 0.000000 23 H 0.002672 0.000073 -0.000110 0.000000 -0.000110 0.000000 7 8 9 10 11 12 1 C 0.009585 -0.000011 0.345631 -0.039858 -0.033508 -0.030501 2 H -0.000011 0.000000 -0.040577 0.005162 -0.001200 -0.002393 3 C -0.051477 0.006776 -0.025713 -0.033366 0.005132 -0.004797 4 H 0.005507 -0.000131 0.003483 -0.000176 -0.000181 0.000493 5 C 0.345822 -0.035312 -0.033366 -0.025713 0.000880 0.002125 6 H -0.041981 -0.005881 -0.000176 0.003483 0.000019 -0.000003 7 C 5.070539 0.370090 -0.039858 0.345631 0.001502 0.001613 8 H 0.370090 0.610102 0.005162 -0.040577 -0.000134 -0.000145 9 C -0.039858 0.005162 5.086293 0.357694 0.362107 0.368588 10 C 0.345631 -0.040577 0.357694 5.086293 -0.032806 -0.030335 11 H 0.001502 -0.000134 0.362107 -0.032806 0.587254 -0.035696 12 H 0.001613 -0.000145 0.368588 -0.030335 -0.035696 0.591214 13 H -0.030501 -0.002393 -0.030335 0.368588 0.004162 -0.010652 14 H -0.033508 -0.001200 -0.032806 0.362107 -0.009995 0.004162 15 C 0.347127 -0.036973 -0.024582 -0.025787 0.002526 0.000201 16 H -0.063396 -0.004994 0.000110 0.006121 -0.000040 0.000008 17 C -0.048195 0.005516 -0.025787 -0.024582 -0.009896 0.004510 18 H 0.003265 -0.000168 0.006121 0.000110 0.000255 -0.000159 19 O -0.045182 0.000839 0.000883 -0.001636 -0.000390 -0.000019 20 O -0.001098 -0.000074 -0.001636 0.000883 0.009466 0.000158 21 C 0.001079 -0.000360 0.000603 0.000603 -0.000479 0.000015 22 H -0.000426 -0.000002 0.000148 0.000148 0.000119 -0.000002 23 H 0.002672 0.000073 -0.001131 -0.001131 0.000190 0.000022 13 14 15 16 17 18 1 C 0.001613 0.001502 -0.048195 0.003265 0.347127 -0.063396 2 H -0.000145 -0.000134 0.005516 -0.000168 -0.036973 -0.004994 3 C 0.002125 0.000880 -0.017403 0.001584 -0.033694 0.002432 4 H -0.000003 0.000019 0.000008 0.000010 0.002221 0.000333 5 C -0.004797 0.005132 -0.033694 0.002432 -0.017403 0.001584 6 H 0.000493 -0.000181 0.002221 0.000333 0.000008 0.000010 7 C -0.030501 -0.033508 0.347127 -0.063396 -0.048195 0.003265 8 H -0.002393 -0.001200 -0.036973 -0.004994 0.005516 -0.000168 9 C -0.030335 -0.032806 -0.024582 0.000110 -0.025787 0.006121 10 C 0.368588 0.362107 -0.025787 0.006121 -0.024582 0.000110 11 H 0.004162 -0.009995 0.002526 -0.000040 -0.009896 0.000255 12 H -0.010652 0.004162 0.000201 0.000008 0.004510 -0.000159 13 H 0.591214 -0.035696 0.004510 -0.000159 0.000201 0.000008 14 H -0.035696 0.587254 -0.009896 0.000255 0.002526 -0.000040 15 C 0.004510 -0.009896 4.895950 0.375345 0.330847 -0.036503 16 H -0.000159 0.000255 0.375345 0.615026 -0.036503 -0.006015 17 C 0.000201 0.002526 0.330847 -0.036503 4.895949 0.375345 18 H 0.000008 -0.000040 -0.036503 -0.006015 0.375345 0.615026 19 O 0.000158 0.009466 0.227040 -0.042462 -0.032032 0.002697 20 O -0.000019 -0.000390 -0.032032 0.002697 0.227040 -0.042462 21 C 0.000015 -0.000479 -0.057767 0.005693 -0.057767 0.005693 22 H -0.000002 0.000119 0.002827 0.000248 0.002827 0.000248 23 H 0.000022 0.000190 0.002017 -0.000608 0.002017 -0.000608 19 20 21 22 23 1 C -0.001099 -0.045182 0.001079 -0.000426 0.002672 2 H -0.000074 0.000839 -0.000360 -0.000002 0.000073 3 C 0.000846 0.002474 -0.000127 0.000015 -0.000110 4 H 0.000003 -0.000051 0.000001 0.000000 0.000000 5 C 0.002474 0.000846 -0.000127 0.000015 -0.000110 6 H -0.000051 0.000003 0.000001 0.000000 0.000000 7 C -0.045182 -0.001098 0.001079 -0.000426 0.002672 8 H 0.000839 -0.000074 -0.000360 -0.000002 0.000073 9 C 0.000883 -0.001636 0.000603 0.000148 -0.001131 10 C -0.001636 0.000883 0.000603 0.000148 -0.001131 11 H -0.000390 0.009466 -0.000479 0.000119 0.000190 12 H -0.000019 0.000158 0.000015 -0.000002 0.000022 13 H 0.000158 -0.000019 0.000015 -0.000002 0.000022 14 H 0.009466 -0.000390 -0.000479 0.000119 0.000190 15 C 0.227040 -0.032032 -0.057767 0.002827 0.002017 16 H -0.042462 0.002697 0.005693 0.000248 -0.000608 17 C -0.032032 0.227040 -0.057767 0.002827 0.002017 18 H 0.002697 -0.042462 0.005693 0.000248 -0.000608 19 O 8.257485 -0.048498 0.264205 -0.033608 -0.053396 20 O -0.048498 8.257484 0.264205 -0.033609 -0.053396 21 C 0.264205 0.264205 4.641927 0.373217 0.352798 22 H -0.033608 -0.033609 0.373217 0.617939 -0.073491 23 H -0.053396 -0.053396 0.352798 -0.073491 0.701747 Mulliken charges: 1 1 C -0.148799 2 H 0.129800 3 C -0.118214 4 H 0.130733 5 C -0.118214 6 H 0.130733 7 C -0.148799 8 H 0.129800 9 C -0.280856 10 C -0.280856 11 H 0.150714 12 H 0.141593 13 H 0.141593 14 H 0.150714 15 C 0.126698 16 H 0.141219 17 C 0.126698 18 H 0.141219 19 O -0.507649 20 O -0.507649 21 C 0.206335 22 H 0.143696 23 H 0.119490 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.018999 3 C 0.012519 5 C 0.012519 7 C -0.018999 9 C 0.011451 10 C 0.011451 15 C 0.267918 17 C 0.267918 19 O -0.507649 20 O -0.507649 21 C 0.469521 APT charges: 1 1 C 0.045599 2 H -0.046242 3 C -0.029105 4 H 0.006838 5 C -0.029105 6 H 0.006838 7 C 0.045599 8 H -0.046242 9 C 0.072402 10 C 0.072402 11 H -0.023011 12 H -0.039032 13 H -0.039032 14 H -0.023011 15 C 0.439926 16 H -0.066568 17 C 0.439926 18 H -0.066567 19 O -0.690671 20 O -0.690671 21 C 0.841487 22 H -0.076035 23 H -0.105726 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.000643 3 C -0.022267 5 C -0.022267 7 C -0.000643 9 C 0.010359 10 C 0.010359 15 C 0.373359 17 C 0.373359 19 O -0.690671 20 O -0.690671 21 C 0.659726 Electronic spatial extent (au): = 1323.8442 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3952 Y= 0.0000 Z= 0.1065 Tot= 1.3993 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.4586 YY= -66.6806 ZZ= -63.5027 XY= 0.0000 XZ= 2.2486 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4220 YY= -1.8000 ZZ= 1.3779 XY= 0.0000 XZ= 2.2486 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 18.0250 YYY= 0.0000 ZZZ= -2.8498 XYY= -8.7966 XXY= 0.0000 XXZ= 1.5922 XZZ= 5.9716 YZZ= 0.0000 YYZ= -2.2178 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -849.7223 YYYY= -446.1399 ZZZZ= -383.2017 XXXY= 0.0000 XXXZ= 18.3394 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -7.7461 ZZZY= 0.0000 XXYY= -234.1666 XXZZ= -209.6018 YYZZ= -135.7993 XXYZ= 0.0000 YYXZ= 4.0962 ZZXY= 0.0000 N-N= 6.768647170019D+02 E-N=-2.518921705520D+03 KE= 4.960157366492D+02 Exact polarizability: 96.228 0.000 87.399 6.489 0.000 78.987 Approx polarizability: 131.481 0.000 142.568 10.747 0.000 114.202 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -9.0876 -1.6694 -0.0004 0.0002 0.0004 6.7689 Low frequencies --- 109.2410 159.2816 236.6425 Diagonal vibrational polarizability: 12.1117080 3.4675399 9.8134034 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 109.2392 159.2797 236.6418 Red. masses -- 5.2663 2.3094 4.1919 Frc consts -- 0.0370 0.0345 0.1383 IR Inten -- 0.0512 7.8261 4.4584 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.03 -0.08 0.02 0.00 0.00 -0.01 0.00 -0.11 2 1 -0.12 0.03 -0.16 0.02 0.00 0.01 0.00 0.00 -0.12 3 6 -0.02 -0.08 -0.06 0.01 0.00 0.04 -0.09 0.00 0.05 4 1 -0.04 -0.14 -0.11 0.00 0.00 0.06 -0.16 0.00 0.21 5 6 0.02 -0.08 0.06 0.01 0.00 0.04 -0.09 0.00 0.05 6 1 0.04 -0.14 0.11 0.00 0.00 0.06 -0.16 0.00 0.21 7 6 0.06 0.03 0.08 0.02 0.00 0.00 -0.01 0.00 -0.11 8 1 0.12 0.03 0.16 0.02 0.00 0.01 0.00 0.00 -0.12 9 6 -0.08 0.14 -0.05 0.04 0.00 0.00 0.21 0.00 -0.12 10 6 0.08 0.14 0.05 0.04 0.00 0.00 0.21 0.00 -0.12 11 1 -0.13 0.25 -0.04 0.03 0.01 0.01 0.28 0.01 -0.28 12 1 -0.14 0.10 -0.11 0.03 -0.01 0.00 0.30 -0.01 0.02 13 1 0.14 0.10 0.11 0.03 0.01 0.00 0.30 0.01 0.02 14 1 0.13 0.25 0.04 0.03 -0.01 0.01 0.28 -0.01 -0.28 15 6 -0.02 0.03 -0.05 0.00 0.00 -0.04 0.00 0.00 -0.07 16 1 -0.20 0.09 -0.06 -0.02 -0.02 -0.03 0.14 -0.01 -0.07 17 6 0.02 0.03 0.05 0.00 0.00 -0.04 0.00 0.00 -0.07 18 1 0.20 0.09 0.06 -0.02 0.02 -0.03 0.14 0.01 -0.07 19 8 0.06 -0.04 -0.30 0.04 0.02 -0.10 -0.10 -0.01 0.16 20 8 -0.06 -0.04 0.30 0.04 -0.02 -0.10 -0.10 0.01 0.16 21 6 0.00 -0.16 0.00 -0.20 0.00 0.19 -0.06 0.00 0.10 22 1 0.00 -0.06 0.00 -0.10 0.00 0.64 -0.07 0.00 0.02 23 1 0.00 -0.42 0.00 -0.66 0.00 0.14 0.03 0.00 0.11 4 5 6 A A A Frequencies -- 250.4044 349.9526 366.8477 Red. masses -- 1.8143 2.4554 4.5030 Frc consts -- 0.0670 0.1772 0.3570 IR Inten -- 0.0721 1.3654 0.0512 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.01 0.03 0.00 -0.07 0.09 -0.03 -0.04 2 1 -0.01 -0.01 -0.02 0.04 0.00 -0.09 0.32 -0.03 -0.02 3 6 -0.01 -0.03 0.03 -0.08 0.00 0.13 0.03 0.17 -0.01 4 1 -0.03 -0.03 0.04 -0.26 0.00 0.48 0.08 0.24 -0.02 5 6 0.01 -0.03 -0.03 -0.08 0.00 0.13 -0.03 0.17 0.01 6 1 0.03 -0.03 -0.04 -0.26 0.00 0.48 -0.08 0.24 0.02 7 6 0.00 -0.01 0.01 0.03 0.00 -0.07 -0.09 -0.03 0.04 8 1 0.01 -0.01 0.02 0.04 0.00 -0.09 -0.32 -0.03 0.02 9 6 0.17 0.01 -0.02 -0.12 0.00 -0.06 -0.02 -0.05 -0.02 10 6 -0.17 0.01 0.02 -0.12 0.00 -0.06 0.02 -0.05 0.02 11 1 0.36 -0.17 -0.25 -0.18 -0.01 0.08 -0.10 -0.02 0.09 12 1 0.39 0.21 0.18 -0.20 0.00 -0.19 -0.11 -0.07 -0.15 13 1 -0.39 0.21 -0.18 -0.20 0.00 -0.19 0.11 -0.07 0.15 14 1 -0.36 -0.17 0.25 -0.18 0.01 0.08 0.10 -0.02 -0.09 15 6 0.01 -0.01 0.01 0.07 0.01 -0.03 0.05 -0.18 0.05 16 1 -0.02 -0.02 0.02 0.11 0.00 -0.03 0.03 -0.28 0.09 17 6 -0.01 -0.01 -0.01 0.07 -0.01 -0.03 -0.05 -0.18 -0.05 18 1 0.02 -0.02 -0.02 0.11 0.00 -0.03 -0.03 -0.28 -0.09 19 8 0.04 0.02 -0.05 0.07 0.00 0.00 0.21 0.03 -0.08 20 8 -0.04 0.02 0.05 0.07 0.00 0.00 -0.21 0.03 0.08 21 6 0.00 0.02 0.00 0.07 0.00 0.01 0.00 0.12 0.00 22 1 0.00 0.06 0.00 0.07 0.00 0.02 0.00 0.31 0.00 23 1 0.00 -0.03 0.00 0.05 0.00 0.01 0.00 0.04 0.00 7 8 9 A A A Frequencies -- 397.2772 489.1036 584.4486 Red. masses -- 4.5426 4.1549 4.1199 Frc consts -- 0.4224 0.5856 0.8291 IR Inten -- 0.4110 1.9140 0.3598 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.04 0.10 0.17 0.02 0.00 0.19 -0.09 0.02 2 1 -0.02 0.04 -0.05 0.22 0.03 0.00 0.09 -0.10 -0.12 3 6 -0.14 0.02 0.21 0.20 0.00 0.08 0.09 -0.13 0.18 4 1 -0.26 -0.01 0.41 0.13 -0.04 0.16 0.13 0.04 0.35 5 6 0.14 0.02 -0.21 0.20 0.00 0.08 -0.09 -0.13 -0.18 6 1 0.26 -0.01 -0.41 0.13 0.04 0.16 -0.13 0.04 -0.35 7 6 0.10 0.04 -0.10 0.17 -0.02 0.00 -0.19 -0.09 -0.02 8 1 0.02 0.04 0.05 0.22 -0.03 0.00 -0.09 -0.10 0.12 9 6 -0.03 0.16 0.09 -0.04 0.00 0.01 0.03 0.09 0.03 10 6 0.03 0.16 -0.09 -0.04 0.00 0.01 -0.03 0.09 -0.03 11 1 -0.01 0.17 0.05 -0.19 0.02 0.29 -0.10 0.10 0.28 12 1 -0.02 0.09 0.15 -0.23 -0.03 -0.24 -0.14 0.10 -0.23 13 1 0.02 0.09 -0.15 -0.23 0.03 -0.24 0.14 0.10 0.23 14 1 0.01 0.17 -0.05 -0.19 -0.02 0.29 0.10 0.10 -0.28 15 6 0.09 -0.09 -0.04 -0.02 0.00 -0.11 -0.09 -0.03 0.00 16 1 0.18 -0.07 -0.06 -0.03 -0.03 -0.10 -0.10 -0.04 0.00 17 6 -0.09 -0.09 0.04 -0.02 0.00 -0.11 0.09 -0.03 0.00 18 1 -0.18 -0.07 0.06 -0.03 0.03 -0.10 0.10 -0.04 0.00 19 8 0.08 -0.09 0.04 -0.17 -0.01 0.04 -0.06 0.10 -0.05 20 8 -0.08 -0.09 -0.04 -0.17 0.01 0.04 0.06 0.10 0.05 21 6 0.00 -0.04 0.00 -0.13 0.00 -0.06 0.00 0.06 0.00 22 1 0.00 0.05 0.00 -0.15 0.00 -0.16 0.00 -0.04 0.00 23 1 0.00 -0.01 0.00 -0.02 0.00 -0.05 0.00 0.02 0.00 10 11 12 A A A Frequencies -- 621.1134 638.8546 717.0241 Red. masses -- 3.7256 5.9224 1.5321 Frc consts -- 0.8468 1.4241 0.4641 IR Inten -- 0.3717 4.0464 37.2604 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 0.13 -0.03 0.30 -0.01 -0.02 0.03 0.02 2 1 0.02 -0.03 -0.05 -0.10 0.29 -0.04 -0.03 0.03 0.03 3 6 0.16 -0.06 -0.14 0.14 0.01 0.07 -0.04 0.00 0.12 4 1 0.31 0.02 -0.33 -0.03 -0.19 0.13 0.30 -0.02 -0.60 5 6 -0.16 -0.06 0.14 0.14 -0.01 0.07 -0.04 0.00 0.12 6 1 -0.31 0.02 0.33 -0.03 0.19 0.13 0.30 0.02 -0.60 7 6 -0.02 -0.03 -0.13 -0.03 -0.30 -0.01 -0.02 -0.03 0.02 8 1 -0.02 -0.03 0.05 -0.10 -0.29 -0.04 -0.03 -0.03 0.03 9 6 0.01 0.11 0.14 -0.01 0.05 -0.22 -0.01 0.01 -0.05 10 6 -0.01 0.11 -0.14 -0.01 -0.05 -0.22 -0.01 -0.01 -0.05 11 1 0.07 0.04 0.08 0.04 -0.09 -0.21 -0.05 0.01 0.04 12 1 0.07 0.09 0.24 0.07 -0.07 -0.04 -0.06 -0.05 -0.09 13 1 -0.07 0.09 -0.24 0.07 0.07 -0.04 -0.06 0.05 -0.09 14 1 -0.07 0.04 -0.08 0.04 0.09 -0.21 -0.05 -0.01 0.04 15 6 0.05 -0.05 -0.12 -0.10 -0.05 0.21 0.02 -0.01 -0.06 16 1 0.20 0.07 -0.17 -0.10 0.19 0.12 0.05 -0.06 -0.04 17 6 -0.05 -0.05 0.12 -0.10 0.05 0.21 0.02 0.01 -0.06 18 1 -0.20 0.07 0.17 -0.10 -0.19 0.12 0.05 0.06 -0.04 19 8 0.04 -0.02 0.02 0.02 0.00 -0.03 0.01 0.01 0.01 20 8 -0.04 -0.02 -0.02 0.02 0.00 -0.03 0.01 -0.01 0.01 21 6 0.00 0.05 0.00 0.00 0.00 -0.01 0.02 0.00 0.02 22 1 0.00 0.11 0.00 0.00 0.00 0.01 0.02 0.00 0.01 23 1 0.00 0.04 0.00 -0.03 0.00 -0.01 0.04 0.00 0.02 13 14 15 A A A Frequencies -- 744.0119 793.4599 797.3700 Red. masses -- 9.8984 5.1449 3.9114 Frc consts -- 3.2283 1.9084 1.4652 IR Inten -- 0.2187 5.1106 0.0242 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.04 -0.01 0.08 0.11 -0.01 -0.08 0.20 -0.02 2 1 0.16 -0.04 -0.07 -0.22 0.11 0.06 -0.20 0.20 -0.04 3 6 0.03 0.00 0.00 0.11 -0.10 0.05 0.03 0.01 -0.03 4 1 0.02 0.01 0.04 0.15 -0.03 0.06 -0.16 -0.15 0.10 5 6 0.03 0.00 0.00 -0.11 -0.10 -0.05 0.03 -0.01 -0.03 6 1 0.02 -0.01 0.04 -0.15 -0.03 -0.06 -0.16 0.15 0.10 7 6 0.04 0.04 -0.01 -0.08 0.11 0.01 -0.08 -0.20 -0.02 8 1 0.16 0.04 -0.07 0.22 0.11 -0.06 -0.20 -0.20 -0.04 9 6 0.00 -0.01 -0.03 0.06 -0.02 0.02 -0.03 0.08 0.16 10 6 0.00 0.01 -0.03 -0.06 -0.02 -0.02 -0.03 -0.08 0.16 11 1 -0.01 -0.02 -0.01 -0.07 -0.07 0.31 0.07 -0.02 0.06 12 1 -0.02 0.00 -0.06 -0.09 -0.05 -0.19 0.08 0.13 0.28 13 1 -0.02 0.00 -0.06 0.09 -0.05 0.19 0.08 -0.13 0.28 14 1 -0.01 0.02 -0.01 0.07 -0.07 -0.31 0.07 0.02 0.06 15 6 -0.12 0.17 0.00 0.02 0.20 0.14 0.03 -0.11 -0.18 16 1 -0.03 0.05 0.05 0.00 0.16 0.18 0.17 -0.25 -0.13 17 6 -0.12 -0.17 0.00 -0.02 0.20 -0.14 0.03 0.11 -0.18 18 1 -0.03 -0.05 0.05 0.00 0.16 -0.18 0.17 0.25 -0.13 19 8 -0.05 0.48 -0.04 0.18 -0.15 0.05 0.02 0.06 0.03 20 8 -0.05 -0.48 -0.04 -0.18 -0.15 -0.05 0.02 -0.06 0.03 21 6 0.18 0.00 0.16 0.00 -0.04 0.00 0.05 0.00 0.04 22 1 0.16 0.00 -0.02 0.00 0.27 0.00 0.04 0.00 0.00 23 1 0.44 0.00 0.23 0.00 0.03 0.00 0.12 0.00 0.05 16 17 18 A A A Frequencies -- 832.7667 835.2496 870.3162 Red. masses -- 1.5259 2.6286 2.1869 Frc consts -- 0.6235 1.0805 0.9760 IR Inten -- 7.4270 4.5295 7.1570 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.05 -0.02 0.00 0.11 -0.03 0.04 0.02 -0.10 2 1 0.00 0.05 -0.07 0.03 0.11 -0.13 0.19 0.02 -0.38 3 6 -0.06 0.01 -0.04 -0.06 -0.03 -0.04 -0.03 0.00 0.03 4 1 -0.07 0.01 -0.02 -0.14 -0.20 -0.13 0.07 -0.01 -0.19 5 6 -0.06 -0.01 -0.04 0.06 -0.03 0.04 -0.03 0.00 0.03 6 1 -0.07 -0.01 -0.02 0.14 -0.20 0.13 0.07 0.01 -0.19 7 6 0.02 -0.05 -0.02 0.00 0.11 0.03 0.04 -0.02 -0.10 8 1 0.00 -0.05 -0.07 -0.03 0.11 0.13 0.19 -0.02 -0.38 9 6 0.10 0.05 0.04 0.02 -0.01 0.18 -0.03 0.13 0.08 10 6 0.10 -0.05 0.04 -0.02 -0.01 -0.18 -0.03 -0.13 0.08 11 1 -0.19 0.34 0.34 0.01 -0.16 0.32 0.11 -0.03 -0.05 12 1 -0.23 -0.28 -0.22 -0.01 -0.16 0.23 0.10 0.31 0.15 13 1 -0.23 0.28 -0.22 0.01 -0.16 -0.23 0.10 -0.31 0.15 14 1 -0.19 -0.34 0.34 -0.01 -0.16 -0.32 0.11 0.03 -0.05 15 6 -0.02 0.00 0.03 -0.06 -0.06 0.09 0.02 0.10 0.06 16 1 0.01 0.08 0.00 -0.15 -0.24 0.17 0.01 0.28 -0.02 17 6 -0.02 0.00 0.03 0.06 -0.06 -0.09 0.02 -0.10 0.06 18 1 0.01 -0.08 0.00 0.15 -0.24 -0.17 0.01 -0.28 -0.02 19 8 0.01 0.00 0.00 -0.03 0.04 -0.03 -0.02 -0.02 -0.01 20 8 0.01 0.00 0.00 0.03 0.04 0.03 -0.02 0.02 -0.01 21 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 -0.02 22 1 0.00 0.00 -0.01 0.00 -0.10 0.00 -0.02 0.00 0.00 23 1 0.00 0.00 0.00 0.00 -0.01 0.00 -0.07 0.00 -0.03 19 20 21 A A A Frequencies -- 952.4361 962.5402 964.1260 Red. masses -- 2.2585 2.4480 1.3997 Frc consts -- 1.2071 1.3363 0.7666 IR Inten -- 14.9368 0.2369 0.0041 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.04 -0.02 -0.13 -0.11 -0.05 0.03 -0.01 0.01 2 1 0.25 0.05 -0.02 -0.41 -0.12 -0.24 0.10 0.00 0.05 3 6 -0.07 -0.02 -0.08 0.14 -0.04 0.07 -0.09 0.00 0.07 4 1 -0.35 -0.22 0.19 0.14 -0.05 0.10 0.20 -0.08 -0.62 5 6 0.07 -0.02 0.08 0.14 0.04 0.07 0.09 0.00 -0.07 6 1 0.35 -0.22 -0.19 0.14 0.05 0.10 -0.20 -0.08 0.62 7 6 -0.08 0.04 0.02 -0.13 0.11 -0.05 -0.03 -0.01 -0.01 8 1 -0.25 0.05 0.02 -0.41 0.12 -0.24 -0.10 0.00 -0.05 9 6 0.05 -0.01 -0.02 0.01 0.08 0.01 0.04 0.01 -0.02 10 6 -0.05 -0.01 0.02 0.01 -0.08 0.01 -0.04 0.01 0.02 11 1 -0.03 -0.06 0.18 -0.06 0.37 -0.10 -0.03 0.01 0.12 12 1 -0.04 0.00 -0.17 -0.09 -0.07 -0.04 -0.05 0.02 -0.15 13 1 0.04 0.00 0.17 -0.09 0.07 -0.04 0.05 0.02 0.15 14 1 0.03 -0.06 -0.18 -0.06 -0.37 -0.10 0.03 0.01 -0.12 15 6 -0.01 0.00 -0.12 -0.02 0.01 -0.01 0.02 0.01 -0.02 16 1 -0.07 0.18 -0.19 -0.02 -0.02 0.01 0.04 0.05 -0.03 17 6 0.01 0.00 0.12 -0.02 -0.01 -0.01 -0.02 0.01 0.02 18 1 0.07 0.18 0.19 -0.02 0.02 0.01 -0.04 0.05 0.03 19 8 -0.01 -0.07 0.00 0.01 -0.02 -0.01 -0.01 0.00 0.00 20 8 0.01 -0.07 0.00 0.01 0.02 -0.01 0.01 0.00 0.00 21 6 0.00 0.15 0.00 0.04 0.00 0.03 0.00 0.00 0.00 22 1 0.00 0.26 0.00 0.04 0.00 0.03 0.00 0.00 0.00 23 1 0.00 0.07 0.00 0.02 0.00 0.02 0.00 -0.02 0.00 22 23 24 A A A Frequencies -- 987.6005 999.4889 1025.1746 Red. masses -- 2.7327 4.8957 4.5438 Frc consts -- 1.5704 2.8815 2.8136 IR Inten -- 37.0418 16.5612 10.8306 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.08 -0.05 -0.03 -0.01 -0.01 0.04 0.25 -0.01 2 1 -0.20 0.08 -0.12 -0.29 -0.01 0.03 0.11 0.25 -0.13 3 6 0.06 -0.02 0.11 -0.02 -0.01 0.02 0.09 -0.09 0.05 4 1 0.29 0.11 -0.16 0.04 0.04 -0.02 0.07 -0.13 0.05 5 6 -0.06 -0.02 -0.11 -0.02 0.01 0.02 -0.09 -0.09 -0.05 6 1 -0.29 0.11 0.16 0.04 -0.04 -0.02 -0.07 -0.13 -0.05 7 6 0.05 0.08 0.05 -0.03 0.01 -0.01 -0.04 0.25 0.01 8 1 0.20 0.08 0.12 -0.29 0.01 0.03 -0.11 0.25 0.13 9 6 -0.07 -0.04 -0.02 0.00 0.01 0.00 0.00 -0.07 -0.12 10 6 0.07 -0.04 0.02 0.00 -0.01 0.00 0.00 -0.07 0.12 11 1 0.04 -0.06 -0.21 -0.01 0.07 -0.01 -0.02 -0.13 -0.04 12 1 0.08 -0.07 0.23 0.00 -0.06 0.03 0.01 -0.10 -0.08 13 1 -0.08 -0.07 -0.23 0.00 0.06 0.03 -0.01 -0.10 0.08 14 1 -0.04 -0.06 0.21 -0.01 -0.07 -0.01 0.02 -0.13 0.04 15 6 -0.09 -0.05 -0.05 0.25 -0.09 0.12 0.14 -0.08 -0.11 16 1 -0.27 -0.01 -0.06 0.33 -0.06 0.10 0.30 -0.20 -0.07 17 6 0.09 -0.05 0.05 0.25 0.09 0.12 -0.14 -0.08 0.11 18 1 0.27 -0.01 0.06 0.33 0.06 0.10 -0.30 -0.20 0.07 19 8 -0.03 -0.08 -0.02 -0.05 0.15 -0.01 -0.01 0.09 0.01 20 8 0.03 -0.08 0.02 -0.05 -0.15 -0.01 0.01 0.09 -0.01 21 6 0.00 0.21 0.00 -0.25 0.00 -0.21 0.00 -0.14 0.00 22 1 0.00 0.30 0.00 -0.26 0.00 -0.25 0.00 -0.31 0.00 23 1 0.00 0.13 0.00 -0.21 0.00 -0.20 0.00 -0.13 0.00 25 26 27 A A A Frequencies -- 1029.8150 1052.1393 1066.6963 Red. masses -- 2.4749 2.1471 3.1883 Frc consts -- 1.5464 1.4004 2.1374 IR Inten -- 8.0649 1.0806 11.8261 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.05 0.07 0.01 0.05 0.16 -0.10 0.00 0.02 2 1 0.04 -0.04 0.00 0.02 0.06 0.54 -0.35 -0.01 0.01 3 6 -0.04 0.01 -0.03 0.00 -0.04 -0.03 0.04 0.02 -0.02 4 1 0.06 0.20 0.06 -0.10 -0.18 -0.05 0.09 0.17 0.10 5 6 -0.04 -0.01 -0.03 0.00 -0.04 0.03 -0.04 0.02 0.02 6 1 0.06 -0.20 0.06 0.10 -0.18 0.05 -0.09 0.17 -0.10 7 6 0.08 0.05 0.07 -0.01 0.05 -0.16 0.10 0.00 -0.02 8 1 0.04 0.04 0.00 -0.02 0.06 -0.54 0.35 -0.01 -0.01 9 6 -0.01 0.18 -0.06 -0.02 0.02 -0.07 0.12 0.00 -0.01 10 6 -0.01 -0.18 -0.06 0.02 0.02 0.07 -0.12 0.00 0.01 11 1 0.03 0.15 -0.10 -0.02 0.11 -0.14 -0.07 0.08 0.30 12 1 0.01 0.36 -0.14 0.01 0.12 -0.09 -0.12 -0.06 -0.33 13 1 0.01 -0.36 -0.14 -0.01 0.12 0.09 0.12 -0.06 0.33 14 1 0.03 -0.15 -0.10 0.02 0.11 0.14 0.07 0.08 -0.30 15 6 -0.05 -0.10 0.01 -0.07 -0.05 0.07 0.16 -0.05 0.07 16 1 -0.12 -0.41 0.13 -0.09 -0.17 0.12 -0.02 -0.05 0.06 17 6 -0.05 0.10 0.01 0.07 -0.05 -0.07 -0.16 -0.05 -0.07 18 1 -0.12 0.41 0.13 0.09 -0.17 -0.12 0.02 -0.05 -0.06 19 8 0.02 0.02 0.01 0.00 -0.01 -0.02 -0.11 -0.05 -0.07 20 8 0.02 -0.02 0.01 0.00 -0.01 0.02 0.11 -0.05 0.07 21 6 -0.01 0.00 0.00 0.00 0.05 0.00 0.00 0.16 0.00 22 1 -0.02 0.00 -0.04 0.00 -0.01 0.00 0.00 -0.06 0.00 23 1 0.04 0.00 0.01 0.00 0.07 0.00 0.00 -0.10 0.00 28 29 30 A A A Frequencies -- 1092.5937 1117.5122 1138.2125 Red. masses -- 2.8447 2.7910 2.1673 Frc consts -- 2.0008 2.0536 1.6543 IR Inten -- 24.3617 12.6162 130.1133 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.03 0.16 0.09 -0.01 -0.01 -0.02 -0.01 -0.01 2 1 0.26 0.04 0.24 0.40 0.00 -0.04 0.29 -0.01 -0.15 3 6 0.01 0.01 -0.03 0.00 -0.03 0.01 0.02 -0.01 0.01 4 1 -0.18 -0.17 0.05 -0.03 -0.08 -0.01 -0.13 -0.27 -0.08 5 6 0.01 -0.01 -0.03 0.00 -0.03 -0.01 0.02 0.01 0.01 6 1 -0.18 0.17 0.05 0.03 -0.08 0.01 -0.13 0.27 -0.08 7 6 -0.06 -0.03 0.16 -0.09 -0.01 0.01 -0.02 0.01 -0.01 8 1 0.26 -0.04 0.24 -0.40 0.00 0.04 0.29 0.01 -0.15 9 6 -0.02 0.10 -0.07 -0.12 0.00 0.02 0.00 -0.02 0.01 10 6 -0.02 -0.10 -0.07 0.12 0.00 -0.02 0.00 0.02 0.01 11 1 -0.04 0.34 -0.21 0.07 -0.09 -0.27 -0.01 0.06 -0.06 12 1 -0.02 -0.11 0.08 0.10 0.12 0.27 -0.02 -0.14 0.07 13 1 -0.02 0.11 0.08 -0.10 0.12 -0.27 -0.02 0.14 0.07 14 1 -0.04 -0.34 -0.21 -0.07 -0.09 0.27 -0.01 -0.06 -0.06 15 6 0.11 0.13 -0.06 0.15 0.04 0.12 -0.08 0.04 -0.02 16 1 0.00 0.18 -0.08 0.13 0.22 0.04 -0.02 -0.27 0.11 17 6 0.11 -0.13 -0.06 -0.15 0.04 -0.12 -0.08 -0.04 -0.02 18 1 0.00 -0.18 -0.08 -0.13 0.22 -0.04 -0.02 0.27 0.11 19 8 -0.04 -0.02 0.00 -0.07 -0.04 -0.05 0.09 0.03 0.09 20 8 -0.04 0.02 0.00 0.07 -0.04 0.05 0.09 -0.03 0.09 21 6 0.02 0.00 -0.01 0.00 0.10 0.00 -0.07 0.00 -0.19 22 1 0.03 0.00 0.07 0.00 -0.04 0.00 0.04 0.00 0.23 23 1 -0.10 0.00 -0.03 0.00 -0.11 0.00 -0.40 0.00 -0.21 31 32 33 A A A Frequencies -- 1155.0973 1169.3512 1191.1979 Red. masses -- 1.2981 1.0813 2.0021 Frc consts -- 1.0205 0.8711 1.6738 IR Inten -- 26.6080 8.3558 111.1870 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.03 0.01 -0.02 -0.02 -0.02 0.01 0.02 2 1 -0.24 0.02 0.02 -0.15 -0.02 0.32 0.00 0.01 0.09 3 6 0.00 0.02 -0.01 0.00 -0.02 0.00 0.01 0.01 0.00 4 1 0.22 0.43 0.14 -0.16 -0.30 -0.08 0.05 0.10 0.04 5 6 0.00 -0.02 -0.01 0.00 0.02 0.00 0.01 -0.01 0.00 6 1 0.22 -0.43 0.14 -0.16 0.30 -0.08 0.05 -0.10 0.04 7 6 -0.01 -0.02 0.03 0.01 0.02 -0.02 -0.02 -0.01 0.02 8 1 -0.24 -0.02 0.02 -0.15 0.02 0.32 0.00 -0.01 0.09 9 6 0.00 0.01 -0.01 0.02 0.01 0.01 0.00 0.00 0.00 10 6 0.00 -0.01 -0.01 0.02 -0.01 0.01 0.00 0.00 0.00 11 1 0.01 -0.11 0.08 0.01 0.01 0.02 0.00 0.04 -0.04 12 1 0.00 0.05 -0.04 -0.01 0.34 -0.25 -0.01 0.05 -0.04 13 1 0.00 -0.05 -0.04 -0.01 -0.34 -0.25 -0.01 -0.05 -0.04 14 1 0.01 0.11 0.08 0.01 -0.01 0.02 0.00 -0.04 -0.04 15 6 -0.02 0.04 -0.03 -0.02 -0.01 0.00 -0.05 0.05 -0.03 16 1 0.04 0.23 -0.11 0.07 0.23 -0.10 0.07 0.18 -0.08 17 6 -0.02 -0.04 -0.03 -0.02 0.01 0.00 -0.05 -0.05 -0.03 18 1 0.04 -0.23 -0.11 0.07 -0.23 -0.10 0.07 -0.18 -0.08 19 8 0.02 0.01 0.04 0.01 0.01 0.01 0.11 0.00 0.02 20 8 0.02 -0.01 0.04 0.01 -0.01 0.01 0.11 0.00 0.02 21 6 0.02 0.00 -0.09 0.01 0.00 -0.03 -0.21 0.00 0.04 22 1 0.11 0.00 0.26 0.04 0.00 0.09 -0.37 0.00 -0.62 23 1 -0.29 0.00 -0.12 -0.09 0.00 -0.04 0.49 0.00 0.13 34 35 36 A A A Frequencies -- 1208.3900 1219.2230 1268.6917 Red. masses -- 1.2854 1.0610 1.1823 Frc consts -- 1.1058 0.9293 1.1212 IR Inten -- 3.3868 0.0095 0.1985 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.07 0.00 0.00 0.00 0.04 -0.01 -0.01 2 1 0.20 0.03 0.31 0.00 0.00 0.04 -0.34 -0.01 0.06 3 6 0.00 0.04 0.02 0.00 0.00 0.00 -0.02 0.01 -0.01 4 1 0.13 0.21 0.02 0.00 0.00 0.00 -0.02 0.02 -0.01 5 6 0.00 -0.04 0.02 0.00 0.00 0.00 0.02 0.01 0.01 6 1 0.13 -0.21 0.02 0.00 0.00 0.00 0.02 0.02 0.01 7 6 0.01 -0.02 -0.07 0.00 0.00 0.00 -0.04 -0.01 0.01 8 1 0.20 -0.03 0.31 0.00 0.00 -0.04 0.34 -0.01 -0.06 9 6 -0.03 -0.03 0.04 0.00 0.00 0.00 -0.07 0.00 0.01 10 6 -0.03 0.03 0.04 0.00 0.00 0.00 0.07 0.00 -0.01 11 1 -0.02 0.40 -0.34 0.00 0.00 -0.01 0.04 -0.40 0.13 12 1 -0.01 -0.02 0.05 -0.01 0.01 -0.01 0.04 0.39 -0.10 13 1 -0.01 0.02 0.05 0.01 0.01 0.01 -0.04 0.39 0.10 14 1 -0.02 -0.40 -0.34 0.00 0.00 0.01 -0.04 -0.40 -0.13 15 6 -0.02 -0.03 0.01 0.00 0.00 0.00 0.01 0.00 -0.03 16 1 0.06 0.05 -0.02 -0.02 -0.07 0.03 0.05 -0.15 0.03 17 6 -0.02 0.03 0.01 0.00 0.00 0.00 -0.01 0.00 0.03 18 1 0.06 -0.05 -0.02 0.02 -0.07 -0.03 -0.05 -0.15 -0.03 19 8 0.00 0.01 0.00 -0.02 0.02 0.02 0.00 0.00 0.00 20 8 0.00 -0.01 0.00 0.02 0.02 -0.02 0.00 0.00 0.00 21 6 0.02 0.00 -0.01 0.00 -0.03 0.00 0.00 0.01 0.00 22 1 0.03 0.00 0.05 0.00 0.71 0.00 0.00 -0.03 0.00 23 1 -0.06 0.00 -0.02 0.00 -0.69 0.00 0.00 0.01 0.00 37 38 39 A A A Frequencies -- 1289.1740 1303.4472 1326.1243 Red. masses -- 1.4869 1.6397 1.2620 Frc consts -- 1.4559 1.6413 1.3076 IR Inten -- 3.0157 0.5969 0.2785 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 -0.02 0.02 0.02 0.00 -0.11 0.08 -0.01 0.01 2 1 -0.27 -0.03 -0.08 0.04 0.02 0.53 -0.33 -0.02 -0.14 3 6 -0.03 -0.03 0.00 0.01 -0.02 0.01 -0.02 0.03 0.00 4 1 -0.08 -0.14 -0.07 0.04 0.04 0.02 -0.11 -0.13 -0.05 5 6 -0.03 0.03 0.00 -0.01 -0.02 -0.01 0.02 0.03 0.00 6 1 -0.08 0.14 -0.07 -0.04 0.04 -0.02 0.11 -0.13 0.05 7 6 0.11 0.02 0.02 -0.02 0.00 0.11 -0.08 -0.01 -0.01 8 1 -0.27 0.03 -0.08 -0.04 0.02 -0.53 0.33 -0.02 0.14 9 6 -0.04 0.02 -0.01 0.01 -0.02 0.09 0.01 -0.01 -0.01 10 6 -0.04 -0.02 -0.01 -0.01 -0.02 -0.09 -0.01 -0.01 0.01 11 1 0.00 0.10 -0.15 0.02 0.27 -0.17 -0.01 0.23 -0.15 12 1 0.03 -0.30 0.31 -0.03 0.10 -0.05 0.00 -0.21 0.11 13 1 0.03 0.30 0.31 0.03 0.10 0.05 0.00 -0.21 -0.11 14 1 0.00 -0.10 -0.15 -0.02 0.27 0.17 0.01 0.23 0.15 15 6 -0.02 -0.06 -0.02 0.05 0.02 -0.06 -0.01 0.03 -0.02 16 1 -0.19 0.29 -0.16 -0.11 -0.23 0.04 0.33 -0.26 0.09 17 6 -0.02 0.06 -0.02 -0.05 0.02 0.06 0.01 0.03 0.02 18 1 -0.19 -0.29 -0.16 0.11 -0.23 -0.04 -0.33 -0.26 -0.09 19 8 0.01 0.02 0.02 0.00 0.00 0.00 -0.02 -0.02 -0.02 20 8 0.01 -0.02 0.02 0.00 0.00 0.00 0.02 -0.02 0.02 21 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 22 1 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 0.11 0.00 23 1 0.00 0.00 0.00 0.00 0.06 0.00 0.00 0.10 0.00 40 41 42 A A A Frequencies -- 1338.2185 1348.1785 1372.8997 Red. masses -- 1.3026 1.3190 1.6614 Frc consts -- 1.3745 1.4125 1.8451 IR Inten -- 0.7121 0.0030 0.3686 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.01 -0.01 0.04 -0.01 -0.05 0.09 0.05 0.01 2 1 -0.34 0.00 0.04 -0.14 0.00 0.35 -0.47 0.04 0.00 3 6 0.02 0.04 0.01 -0.03 -0.02 -0.01 -0.02 -0.01 -0.01 4 1 -0.13 -0.22 -0.07 0.07 0.15 0.04 -0.03 -0.03 -0.03 5 6 -0.02 0.04 -0.01 0.03 -0.02 0.01 -0.02 0.01 -0.01 6 1 0.13 -0.22 0.07 -0.07 0.15 -0.04 -0.03 0.03 -0.03 7 6 -0.05 0.01 0.01 -0.04 -0.01 0.05 0.09 -0.05 0.01 8 1 0.34 0.00 -0.04 0.14 0.00 -0.35 -0.47 -0.04 0.00 9 6 0.00 -0.02 0.03 0.00 0.07 -0.06 -0.01 -0.05 0.02 10 6 0.00 -0.02 -0.03 0.00 0.07 0.06 -0.01 0.05 0.02 11 1 0.01 0.15 -0.12 0.00 -0.18 0.17 -0.01 0.19 -0.20 12 1 -0.02 0.05 -0.05 0.03 -0.37 0.29 0.00 0.08 -0.06 13 1 0.02 0.05 0.05 -0.03 -0.37 -0.29 0.00 -0.08 -0.06 14 1 -0.01 0.15 0.12 0.00 -0.18 -0.17 -0.01 -0.19 -0.20 15 6 0.01 -0.07 0.03 0.01 -0.03 0.01 0.00 0.12 0.00 16 1 -0.13 0.43 -0.17 0.07 0.14 -0.06 0.06 -0.34 0.19 17 6 -0.01 -0.07 -0.03 -0.01 -0.03 -0.01 0.00 -0.12 0.00 18 1 0.13 0.43 0.17 -0.07 0.14 0.06 0.06 0.34 0.19 19 8 0.02 0.02 0.02 0.00 0.01 0.00 -0.01 -0.02 -0.01 20 8 -0.02 0.02 -0.02 0.00 0.01 0.00 -0.01 0.02 -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 -0.13 0.00 0.00 -0.05 0.00 -0.02 0.00 -0.04 23 1 0.00 -0.18 0.00 0.00 -0.07 0.00 -0.01 0.00 0.00 43 44 45 A A A Frequencies -- 1379.6243 1394.4755 1397.2911 Red. masses -- 1.2490 1.4869 1.3181 Frc consts -- 1.4007 1.7036 1.5162 IR Inten -- 8.2783 0.2828 1.3799 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 -0.02 -0.07 -0.01 -0.06 -0.01 0.00 -0.08 2 1 -0.03 -0.03 0.21 0.12 0.00 0.19 -0.08 0.01 0.43 3 6 0.00 -0.01 0.00 0.07 0.03 0.04 0.01 0.01 0.01 4 1 0.00 -0.02 0.00 -0.10 -0.26 -0.05 0.02 0.02 0.00 5 6 0.00 0.01 0.00 -0.07 0.03 -0.04 0.01 -0.01 0.01 6 1 0.00 0.02 0.00 0.10 -0.26 0.05 0.02 -0.02 0.00 7 6 0.02 0.03 -0.02 0.07 -0.01 0.06 -0.01 0.00 -0.08 8 1 -0.03 0.03 0.21 -0.12 0.00 -0.19 -0.08 -0.01 0.43 9 6 -0.01 0.06 -0.02 0.01 0.01 0.01 0.00 0.06 -0.01 10 6 -0.01 -0.06 -0.02 -0.01 0.01 -0.01 0.00 -0.06 -0.01 11 1 0.01 -0.13 0.10 0.01 -0.10 0.10 -0.01 -0.14 0.19 12 1 0.02 -0.20 0.21 -0.02 0.08 -0.07 0.03 -0.11 0.15 13 1 0.02 0.20 0.21 0.02 0.08 0.07 0.03 0.11 0.15 14 1 0.01 0.13 0.10 -0.01 -0.10 -0.10 -0.01 0.14 0.19 15 6 -0.06 0.02 0.01 -0.06 -0.02 0.02 0.03 0.05 0.00 16 1 0.57 -0.06 0.04 0.51 0.13 -0.05 -0.42 -0.14 0.09 17 6 -0.06 -0.02 0.01 0.06 -0.02 -0.02 0.03 -0.05 0.00 18 1 0.57 0.06 0.04 -0.51 0.13 0.05 -0.42 0.14 0.09 19 8 -0.01 -0.02 -0.02 -0.02 -0.01 -0.03 0.01 0.00 0.01 20 8 -0.01 0.02 -0.02 0.02 -0.01 0.03 0.01 0.00 0.01 21 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 22 1 0.02 0.00 0.03 0.00 0.20 0.00 -0.02 0.00 -0.04 23 1 0.00 0.00 0.00 0.00 0.17 0.00 -0.01 0.00 0.00 46 47 48 A A A Frequencies -- 1410.5470 1458.1153 1523.1311 Red. masses -- 1.4970 1.2766 1.0745 Frc consts -- 1.7548 1.5991 1.4687 IR Inten -- 0.5757 9.2594 1.1206 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.05 0.00 0.02 0.00 0.01 0.00 0.00 0.01 2 1 -0.05 0.05 -0.01 -0.05 0.00 0.00 0.00 0.01 -0.01 3 6 -0.08 -0.06 -0.04 -0.01 0.00 -0.01 0.00 0.00 0.00 4 1 0.20 0.42 0.11 0.01 0.02 0.00 0.01 0.01 0.00 5 6 0.08 -0.06 0.04 0.01 0.00 0.01 0.00 0.00 0.00 6 1 -0.20 0.42 -0.11 -0.01 0.02 0.00 -0.01 0.01 0.00 7 6 -0.02 0.05 0.00 -0.02 0.00 -0.01 0.00 0.00 -0.01 8 1 0.05 0.05 0.01 0.05 0.00 0.00 0.00 0.01 0.01 9 6 0.00 -0.04 0.03 0.00 0.00 0.00 0.00 0.04 0.04 10 6 0.00 -0.04 -0.03 0.00 0.00 0.00 0.00 0.04 -0.04 11 1 -0.01 0.16 -0.11 0.00 -0.01 0.00 0.29 -0.27 -0.32 12 1 -0.01 0.16 -0.11 0.00 -0.01 0.01 -0.32 -0.24 -0.28 13 1 0.01 0.16 0.11 0.00 -0.01 -0.01 0.32 -0.24 0.28 14 1 0.01 0.16 0.11 0.00 -0.01 0.00 -0.29 -0.27 0.32 15 6 -0.05 -0.04 0.03 0.05 -0.02 0.01 0.00 0.00 0.00 16 1 0.35 0.20 -0.07 -0.18 0.08 -0.03 0.01 0.00 0.00 17 6 0.05 -0.04 -0.03 -0.05 -0.02 -0.01 0.00 0.00 0.00 18 1 -0.35 0.20 0.07 0.18 0.08 0.03 -0.01 0.00 0.00 19 8 0.00 0.00 -0.01 -0.03 0.01 -0.02 0.00 0.00 0.00 20 8 0.00 0.00 0.01 0.03 0.01 0.02 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 -0.12 0.00 0.00 0.00 0.00 22 1 0.00 0.08 0.00 0.00 0.62 0.00 0.00 0.00 0.00 23 1 0.00 0.01 0.00 0.00 0.71 0.00 0.00 0.01 0.00 49 50 51 A A A Frequencies -- 1540.9185 1590.6056 1688.6064 Red. masses -- 1.0979 1.0941 5.7209 Frc consts -- 1.5359 1.6310 9.6110 IR Inten -- 6.4798 4.9390 1.0691 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.06 0.00 2 1 -0.01 0.00 0.03 0.00 0.00 0.00 -0.25 -0.07 -0.13 3 6 0.00 0.01 0.00 0.00 0.00 0.00 0.05 0.46 0.02 4 1 -0.01 0.00 0.00 0.00 0.00 0.00 -0.37 -0.12 -0.19 5 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.05 -0.46 0.02 6 1 -0.01 0.00 0.00 0.00 0.00 0.00 -0.37 0.12 -0.19 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.06 0.00 8 1 -0.01 0.00 0.03 0.00 0.00 0.00 -0.25 0.07 -0.13 9 6 0.00 0.04 0.05 0.00 0.01 0.01 0.00 0.01 -0.01 10 6 0.00 -0.04 0.05 0.00 -0.01 0.01 0.00 -0.01 -0.01 11 1 0.29 -0.26 -0.31 0.05 -0.05 -0.04 -0.04 0.01 0.06 12 1 -0.32 -0.24 -0.27 -0.05 -0.03 -0.04 0.04 0.00 0.05 13 1 -0.32 0.24 -0.27 -0.05 0.03 -0.04 0.04 0.00 0.05 14 1 0.29 0.26 -0.31 0.05 0.05 -0.04 -0.04 -0.01 0.06 15 6 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 16 1 -0.03 0.00 0.00 0.01 0.00 -0.01 0.04 0.03 0.00 17 6 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.01 0.00 18 1 -0.03 0.00 0.00 0.01 0.00 -0.01 0.04 -0.03 0.00 19 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 21 6 -0.01 0.00 -0.01 0.07 0.00 0.05 0.00 0.00 0.00 22 1 0.02 0.00 0.11 -0.13 0.00 -0.67 0.00 0.00 0.00 23 1 0.11 0.00 0.02 -0.70 0.00 -0.07 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2982.3724 3066.3935 3068.1468 Red. masses -- 1.0700 1.0607 1.0959 Frc consts -- 5.6071 5.8763 6.0783 IR Inten -- 101.8461 16.5113 90.1164 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 2 1 0.00 0.00 0.00 0.00 -0.12 0.00 0.00 -0.02 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 -0.12 0.00 0.00 0.02 0.00 9 6 0.00 0.00 0.00 0.00 -0.03 -0.04 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 -0.03 0.04 0.00 0.00 0.00 11 1 0.01 0.00 0.01 0.40 0.16 0.19 0.00 0.00 0.00 12 1 0.00 0.00 0.00 -0.40 0.17 0.26 -0.02 0.01 0.01 13 1 0.00 0.00 0.00 0.40 0.17 -0.26 -0.02 -0.01 0.01 14 1 0.01 0.00 0.01 -0.40 0.16 -0.19 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 16 1 0.00 -0.01 -0.01 0.00 0.03 0.07 0.00 -0.04 -0.10 17 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 18 1 0.00 0.01 -0.01 0.00 0.03 -0.07 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 0.07 0.00 0.00 0.00 0.08 0.00 -0.04 22 1 -0.18 0.00 0.07 0.00 0.00 0.00 -0.94 0.00 0.24 23 1 0.14 0.00 -0.97 0.00 0.00 0.00 -0.01 0.00 0.17 55 56 57 A A A Frequencies -- 3073.4520 3076.0764 3087.0599 Red. masses -- 1.0872 1.0625 1.0869 Frc consts -- 6.0510 5.9233 6.1026 IR Inten -- 1.7495 33.6661 75.1158 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 2 1 0.00 -0.12 0.00 0.00 0.21 0.00 0.00 0.29 -0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 7 6 0.00 0.01 0.00 0.00 0.02 0.00 0.00 0.02 0.00 8 1 0.00 -0.12 0.00 0.00 -0.21 0.00 0.00 -0.29 -0.01 9 6 0.00 0.00 0.01 0.00 0.03 0.04 0.00 -0.01 -0.01 10 6 0.00 0.00 -0.01 0.00 -0.03 0.04 0.00 0.01 -0.01 11 1 -0.06 -0.02 -0.03 -0.40 -0.16 -0.19 0.07 0.03 0.04 12 1 0.06 -0.03 -0.04 0.38 -0.16 -0.24 -0.09 0.04 0.06 13 1 -0.06 -0.03 0.04 0.38 0.16 -0.24 -0.09 -0.04 0.06 14 1 0.06 -0.02 0.03 -0.40 0.16 -0.19 0.07 -0.03 0.04 15 6 0.00 -0.02 -0.05 0.00 0.00 0.00 0.00 -0.02 -0.05 16 1 0.01 0.26 0.64 0.00 0.02 0.04 0.01 0.24 0.57 17 6 0.00 -0.02 0.05 0.00 0.00 0.00 0.00 0.02 -0.05 18 1 -0.01 0.26 -0.64 0.00 -0.02 0.04 0.01 -0.24 0.57 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 0.01 0.00 0.00 22 1 0.00 0.00 0.00 -0.05 0.00 0.01 -0.14 0.00 0.03 23 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 58 59 60 A A A Frequencies -- 3095.8703 3099.6217 3100.3774 Red. masses -- 1.0860 1.1067 1.0877 Frc consts -- 6.1325 6.2645 6.1600 IR Inten -- 81.2284 0.1985 5.4340 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 2 1 -0.02 0.68 -0.01 0.00 -0.03 0.00 -0.02 0.61 -0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.04 -0.03 0.02 0.00 0.00 0.00 0.03 -0.03 0.02 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.04 -0.03 -0.02 0.00 0.00 0.00 0.03 0.03 0.02 7 6 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.05 0.00 8 1 0.02 0.68 0.01 0.00 -0.03 0.00 -0.02 -0.61 -0.01 9 6 0.00 0.00 -0.01 -0.07 0.00 0.00 0.00 -0.01 -0.01 10 6 0.00 0.00 0.01 0.07 0.00 0.00 0.00 0.01 -0.01 11 1 0.08 0.03 0.04 0.43 0.18 0.22 0.11 0.04 0.05 12 1 -0.05 0.02 0.03 0.37 -0.17 -0.26 -0.09 0.04 0.06 13 1 0.05 0.02 -0.03 -0.37 -0.17 0.26 -0.09 -0.04 0.06 14 1 -0.08 0.03 -0.04 -0.43 0.18 -0.22 0.11 -0.04 0.05 15 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.02 16 1 0.00 0.05 0.13 0.00 0.00 -0.01 0.00 -0.12 -0.29 17 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.02 18 1 0.00 0.05 -0.13 0.00 0.00 0.01 0.00 0.12 -0.29 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 -0.01 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 -0.01 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3119.0379 3183.2224 3205.5129 Red. masses -- 1.1058 1.0856 1.1017 Frc consts -- 6.3383 6.4815 6.6695 IR Inten -- 41.4660 8.3748 31.6076 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 1 0.00 0.00 0.00 0.00 0.05 0.00 0.00 -0.04 0.00 3 6 0.00 0.00 0.00 0.04 -0.03 0.02 -0.05 0.04 -0.02 4 1 0.00 0.00 0.00 -0.52 0.39 -0.26 0.52 -0.40 0.26 5 6 0.00 0.00 0.00 -0.04 -0.03 -0.02 -0.05 -0.04 -0.02 6 1 0.00 0.00 0.00 0.52 0.39 0.26 0.52 0.40 0.26 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.05 0.00 0.00 0.04 0.00 9 6 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.42 0.18 0.21 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.38 -0.17 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.38 0.17 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.42 -0.18 0.21 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 0.01 0.00 0.00 0.01 0.00 0.00 0.01 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 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 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 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 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 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 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 -- 897.193911528.171601667.72651 X 0.99994 0.00000 0.01112 Y 0.00000 1.00000 0.00000 Z -0.01112 0.00000 0.99994 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09654 0.05668 0.05194 Rotational constants (GHZ): 2.01154 1.18098 1.08216 Zero-point vibrational energy 525831.4 (Joules/Mol) 125.67672 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 157.17 229.17 340.47 360.28 503.50 (Kelvin) 527.81 571.59 703.71 840.89 893.64 919.17 1031.64 1070.47 1141.61 1147.24 1198.16 1201.74 1252.19 1370.34 1384.88 1387.16 1420.94 1438.04 1475.00 1481.67 1513.79 1534.74 1572.00 1607.85 1637.63 1661.93 1682.43 1713.87 1738.60 1754.19 1825.36 1854.83 1875.37 1907.99 1925.40 1939.73 1975.29 1984.97 2006.34 2010.39 2029.46 2097.90 2191.44 2217.04 2288.52 2429.52 4290.96 4411.85 4414.37 4422.01 4425.78 4441.59 4454.26 4459.66 4460.75 4487.59 4579.94 4612.01 Zero-point correction= 0.200279 (Hartree/Particle) Thermal correction to Energy= 0.208324 Thermal correction to Enthalpy= 0.209268 Thermal correction to Gibbs Free Energy= 0.167556 Sum of electronic and zero-point Energies= -500.384601 Sum of electronic and thermal Energies= -500.376556 Sum of electronic and thermal Enthalpies= -500.375612 Sum of electronic and thermal Free Energies= -500.417324 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 130.725 33.758 87.792 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.215 Vibrational 128.948 27.796 17.608 Vibration 1 0.606 1.942 3.282 Vibration 2 0.621 1.892 2.558 Vibration 3 0.656 1.785 1.828 Vibration 4 0.663 1.762 1.728 Vibration 5 0.727 1.575 1.166 Vibration 6 0.740 1.540 1.093 Vibration 7 0.764 1.476 0.973 Vibration 8 0.845 1.274 0.686 Vibration 9 0.941 1.065 0.477 Q Log10(Q) Ln(Q) Total Bot 0.850978D-77 -77.070082 -177.460421 Total V=0 0.112587D+16 15.051487 34.657330 Vib (Bot) 0.213256D-90 -90.671099 -208.777921 Vib (Bot) 1 0.187520D+01 0.273047 0.628713 Vib (Bot) 2 0.126953D+01 0.103643 0.238647 Vib (Bot) 3 0.829858D+00 -0.080996 -0.186501 Vib (Bot) 4 0.779277D+00 -0.108308 -0.249389 Vib (Bot) 5 0.527229D+00 -0.278001 -0.640120 Vib (Bot) 6 0.497345D+00 -0.303343 -0.698472 Vib (Bot) 7 0.449537D+00 -0.347234 -0.799537 Vib (Bot) 8 0.339265D+00 -0.469461 -1.080974 Vib (Bot) 9 0.259565D+00 -0.585753 -1.348746 Vib (V=0) 0.282143D+02 1.450470 3.339830 Vib (V=0) 1 0.244071D+01 0.387516 0.892289 Vib (V=0) 2 0.186444D+01 0.270549 0.622963 Vib (V=0) 3 0.146885D+01 0.166977 0.384478 Vib (V=0) 4 0.142589D+01 0.154086 0.354796 Vib (V=0) 5 0.122662D+01 0.088709 0.204259 Vib (V=0) 6 0.120523D+01 0.081071 0.186672 Vib (V=0) 7 0.117237D+01 0.069065 0.159029 Vib (V=0) 8 0.110424D+01 0.043062 0.099153 Vib (V=0) 9 0.106336D+01 0.026680 0.061433 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.541300D+06 5.733438 13.201729 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000070686 -0.000033416 -0.000026372 2 1 0.000000107 -0.000013404 0.000003738 3 6 0.000069179 0.000044976 0.000037991 4 1 0.000000698 0.000009035 -0.000004537 5 6 0.000069168 -0.000044967 0.000037988 6 1 0.000000700 -0.000009036 -0.000004540 7 6 -0.000070684 0.000033436 -0.000026337 8 1 0.000000110 0.000013402 0.000003728 9 6 -0.000003188 -0.000059462 0.000021525 10 6 -0.000003204 0.000059464 0.000021481 11 1 -0.000043378 0.000008899 -0.000009573 12 1 0.000010404 0.000010882 0.000020304 13 1 0.000010407 -0.000010890 0.000020310 14 1 -0.000043375 -0.000008904 -0.000009554 15 6 0.000049409 -0.000088255 -0.000017780 16 1 0.000019746 0.000012937 0.000028635 17 6 0.000049405 0.000088233 -0.000017823 18 1 0.000019761 -0.000012961 0.000028620 19 8 -0.000067337 -0.000090469 -0.000088904 20 8 -0.000067391 0.000090560 -0.000088831 21 6 0.000225962 -0.000000064 0.000211764 22 1 -0.000095167 -0.000000016 -0.000025218 23 1 -0.000060647 0.000000018 -0.000116613 ------------------------------------------------------------------- Cartesian Forces: Max 0.000225962 RMS 0.000057996 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000110173 RMS 0.000024894 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 --- 0.00335 0.00345 0.00385 0.01035 0.01352 Eigenvalues --- 0.01988 0.02283 0.02450 0.02762 0.03440 Eigenvalues --- 0.03850 0.04036 0.04108 0.04338 0.04516 Eigenvalues --- 0.04587 0.04915 0.05683 0.06117 0.06571 Eigenvalues --- 0.06856 0.06870 0.07966 0.08247 0.08581 Eigenvalues --- 0.08625 0.08875 0.09559 0.09873 0.10192 Eigenvalues --- 0.10742 0.11118 0.11253 0.11538 0.12616 Eigenvalues --- 0.17420 0.18022 0.19608 0.19862 0.22191 Eigenvalues --- 0.23013 0.23850 0.24771 0.25539 0.26825 Eigenvalues --- 0.27086 0.29636 0.30008 0.31825 0.32069 Eigenvalues --- 0.33358 0.33478 0.33692 0.33889 0.33935 Eigenvalues --- 0.34032 0.34179 0.34439 0.35085 0.35946 Eigenvalues --- 0.36041 0.39405 0.53351 Angle between quadratic step and forces= 73.37 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00064096 RMS(Int)= 0.00000061 Iteration 2 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06750 -0.00001 0.00000 -0.00003 -0.00003 2.06746 R2 2.86231 -0.00009 0.00000 -0.00031 -0.00031 2.86200 R3 2.93676 0.00003 0.00000 0.00011 0.00011 2.93687 R4 2.93125 0.00005 0.00000 0.00021 0.00021 2.93146 R5 2.05391 0.00001 0.00000 0.00002 0.00002 2.05393 R6 2.53133 0.00001 0.00000 0.00006 0.00006 2.53139 R7 2.05391 0.00001 0.00000 0.00002 0.00002 2.05393 R8 2.86231 -0.00009 0.00000 -0.00031 -0.00031 2.86200 R9 2.06750 -0.00001 0.00000 -0.00003 -0.00003 2.06746 R10 2.93676 0.00003 0.00000 0.00011 0.00011 2.93687 R11 2.93125 0.00005 0.00000 0.00021 0.00021 2.93146 R12 2.93779 -0.00003 0.00000 -0.00026 -0.00026 2.93752 R13 2.06900 -0.00004 0.00000 -0.00008 -0.00008 2.06892 R14 2.06835 0.00001 0.00000 0.00003 0.00003 2.06838 R15 2.06835 0.00001 0.00000 0.00003 0.00003 2.06838 R16 2.06900 -0.00004 0.00000 -0.00008 -0.00008 2.06892 R17 2.06806 -0.00003 0.00000 -0.00011 -0.00011 2.06795 R18 2.93781 0.00008 0.00000 0.00041 0.00041 2.93822 R19 2.69870 -0.00005 0.00000 -0.00017 -0.00017 2.69854 R20 2.06806 -0.00003 0.00000 -0.00011 -0.00011 2.06795 R21 2.69870 -0.00005 0.00000 -0.00017 -0.00017 2.69854 R22 2.66896 0.00009 0.00000 0.00040 0.00040 2.66936 R23 2.66896 0.00009 0.00000 0.00040 0.00040 2.66936 R24 2.07301 -0.00009 0.00000 -0.00039 -0.00039 2.07262 R25 2.08389 -0.00011 0.00000 -0.00044 -0.00044 2.08345 A1 1.96768 0.00000 0.00000 0.00002 0.00002 1.96770 A2 1.93285 0.00000 0.00000 -0.00012 -0.00012 1.93273 A3 1.91867 -0.00002 0.00000 -0.00005 -0.00005 1.91862 A4 1.88610 -0.00002 0.00000 -0.00004 -0.00004 1.88606 A5 1.85624 0.00000 0.00000 -0.00013 -0.00013 1.85611 A6 1.89962 0.00004 0.00000 0.00033 0.00033 1.89995 A7 2.12403 -0.00001 0.00000 -0.00002 -0.00002 2.12401 A8 1.99683 0.00001 0.00000 0.00000 0.00000 1.99683 A9 2.16223 0.00000 0.00000 0.00002 0.00002 2.16225 A10 2.16222 0.00000 0.00000 0.00002 0.00002 2.16225 A11 1.99683 0.00001 0.00000 0.00000 0.00000 1.99683 A12 2.12403 -0.00001 0.00000 -0.00002 -0.00002 2.12401 A13 1.96768 0.00000 0.00000 0.00002 0.00002 1.96770 A14 1.88610 -0.00002 0.00000 -0.00004 -0.00004 1.88606 A15 1.85624 0.00000 0.00000 -0.00013 -0.00013 1.85611 A16 1.93285 0.00000 0.00000 -0.00012 -0.00012 1.93273 A17 1.91867 -0.00002 0.00000 -0.00005 -0.00005 1.91862 A18 1.89962 0.00004 0.00000 0.00033 0.00033 1.89995 A19 1.91090 0.00000 0.00000 0.00000 0.00000 1.91089 A20 1.90257 -0.00001 0.00000 -0.00006 -0.00006 1.90251 A21 1.90204 0.00001 0.00000 0.00003 0.00003 1.90208 A22 1.94433 0.00002 0.00000 0.00023 0.00023 1.94456 A23 1.93619 0.00000 0.00000 0.00011 0.00011 1.93630 A24 1.86677 -0.00001 0.00000 -0.00031 -0.00031 1.86646 A25 1.91090 0.00000 0.00000 0.00000 0.00000 1.91089 A26 1.90204 0.00001 0.00000 0.00003 0.00003 1.90208 A27 1.90257 -0.00001 0.00000 -0.00006 -0.00006 1.90251 A28 1.93619 0.00000 0.00000 0.00011 0.00011 1.93630 A29 1.94433 0.00002 0.00000 0.00023 0.00023 1.94456 A30 1.86677 -0.00001 0.00000 -0.00031 -0.00031 1.86646 A31 1.91034 0.00001 0.00000 -0.00004 -0.00004 1.91030 A32 1.91156 -0.00002 0.00000 -0.00014 -0.00014 1.91142 A33 1.98779 0.00001 0.00000 0.00047 0.00047 1.98826 A34 1.95305 0.00000 0.00000 -0.00003 -0.00003 1.95302 A35 1.86955 -0.00002 0.00000 -0.00023 -0.00023 1.86932 A36 1.83116 0.00002 0.00000 -0.00003 -0.00003 1.83113 A37 1.91156 -0.00002 0.00000 -0.00014 -0.00014 1.91142 A38 1.91034 0.00001 0.00000 -0.00004 -0.00004 1.91030 A39 1.98779 0.00001 0.00000 0.00047 0.00047 1.98826 A40 1.95305 0.00000 0.00000 -0.00003 -0.00003 1.95302 A41 1.83116 0.00002 0.00000 -0.00003 -0.00003 1.83113 A42 1.86955 -0.00002 0.00000 -0.00023 -0.00023 1.86932 A43 1.90436 -0.00002 0.00000 -0.00035 -0.00035 1.90401 A44 1.90436 -0.00002 0.00000 -0.00035 -0.00035 1.90401 A45 1.89057 0.00000 0.00000 -0.00030 -0.00030 1.89027 A46 1.90359 -0.00001 0.00000 -0.00017 -0.00017 1.90341 A47 1.92850 -0.00002 0.00000 -0.00012 -0.00012 1.92838 A48 1.90359 -0.00001 0.00000 -0.00017 -0.00017 1.90341 A49 1.92850 -0.00002 0.00000 -0.00012 -0.00012 1.92838 A50 1.90872 0.00006 0.00000 0.00087 0.00087 1.90958 D1 -0.02380 0.00000 0.00000 0.00032 0.00032 -0.02348 D2 3.13291 0.00000 0.00000 0.00013 0.00013 3.13305 D3 2.11824 -0.00001 0.00000 0.00015 0.00015 2.11840 D4 -1.00823 -0.00001 0.00000 -0.00003 -0.00003 -1.00827 D5 -2.12769 0.00002 0.00000 0.00045 0.00045 -2.12724 D6 1.02901 0.00002 0.00000 0.00026 0.00026 1.02928 D7 3.11948 -0.00001 0.00000 -0.00004 -0.00004 3.11944 D8 -1.03276 0.00000 0.00000 0.00020 0.00020 -1.03256 D9 0.99889 -0.00001 0.00000 -0.00019 -0.00019 0.99870 D10 0.95633 0.00000 0.00000 0.00003 0.00003 0.95636 D11 3.08727 0.00001 0.00000 0.00027 0.00027 3.08754 D12 -1.16426 0.00000 0.00000 -0.00012 -0.00012 -1.16438 D13 -1.05259 -0.00001 0.00000 0.00003 0.00003 -1.05257 D14 1.07835 0.00001 0.00000 0.00027 0.00027 1.07862 D15 3.11000 -0.00001 0.00000 -0.00012 -0.00012 3.10988 D16 -3.11039 0.00000 0.00000 -0.00009 -0.00009 -3.11048 D17 -0.96323 0.00000 0.00000 -0.00024 -0.00024 -0.96346 D18 1.12872 -0.00001 0.00000 -0.00025 -0.00025 1.12846 D19 -0.97518 0.00000 0.00000 -0.00016 -0.00016 -0.97535 D20 1.17199 -0.00001 0.00000 -0.00031 -0.00031 1.17167 D21 -3.01926 -0.00002 0.00000 -0.00033 -0.00033 -3.01959 D22 1.05300 -0.00001 0.00000 -0.00011 -0.00011 1.05289 D23 -3.08301 -0.00001 0.00000 -0.00026 -0.00026 -3.08327 D24 -0.99107 -0.00002 0.00000 -0.00027 -0.00027 -0.99135 D25 3.12610 0.00000 0.00000 0.00019 0.00019 3.12629 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -3.12610 0.00000 0.00000 -0.00019 -0.00019 -3.12629 D29 -3.13291 0.00000 0.00000 -0.00013 -0.00013 -3.13305 D30 1.00823 0.00001 0.00000 0.00003 0.00003 1.00827 D31 -1.02901 -0.00002 0.00000 -0.00026 -0.00026 -1.02928 D32 0.02380 0.00000 0.00000 -0.00032 -0.00032 0.02348 D33 -2.11824 0.00001 0.00000 -0.00015 -0.00015 -2.11840 D34 2.12769 -0.00002 0.00000 -0.00045 -0.00045 2.12724 D35 -0.95633 0.00000 0.00000 -0.00003 -0.00003 -0.95636 D36 1.16426 0.00000 0.00000 0.00012 0.00012 1.16438 D37 -3.08727 -0.00001 0.00000 -0.00027 -0.00027 -3.08754 D38 -3.11948 0.00001 0.00000 0.00004 0.00004 -3.11944 D39 -0.99889 0.00001 0.00000 0.00019 0.00019 -0.99870 D40 1.03276 0.00000 0.00000 -0.00020 -0.00020 1.03256 D41 1.05259 0.00001 0.00000 -0.00003 -0.00003 1.05257 D42 -3.11000 0.00001 0.00000 0.00012 0.00012 -3.10988 D43 -1.07835 -0.00001 0.00000 -0.00027 -0.00027 -1.07862 D44 -1.17199 0.00001 0.00000 0.00031 0.00031 -1.17167 D45 0.97518 0.00000 0.00000 0.00016 0.00016 0.97535 D46 3.01926 0.00002 0.00000 0.00033 0.00033 3.01959 D47 0.96323 0.00000 0.00000 0.00024 0.00024 0.96346 D48 3.11039 0.00000 0.00000 0.00009 0.00009 3.11048 D49 -1.12872 0.00001 0.00000 0.00025 0.00025 -1.12846 D50 3.08301 0.00001 0.00000 0.00026 0.00026 3.08327 D51 -1.05301 0.00001 0.00000 0.00011 0.00011 -1.05289 D52 0.99107 0.00002 0.00000 0.00028 0.00028 0.99135 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -2.09988 -0.00001 0.00000 -0.00011 -0.00011 -2.09998 D55 2.10573 0.00000 0.00000 0.00006 0.00006 2.10580 D56 -2.10573 0.00000 0.00000 -0.00006 -0.00006 -2.10580 D57 2.07757 -0.00001 0.00000 -0.00017 -0.00017 2.07740 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 2.09988 0.00001 0.00000 0.00011 0.00011 2.09998 D60 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D61 -2.07757 0.00001 0.00000 0.00017 0.00017 -2.07740 D62 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D63 -2.12166 0.00000 0.00000 0.00017 0.00017 -2.12149 D64 2.14025 0.00001 0.00000 0.00047 0.00047 2.14072 D65 2.12166 0.00000 0.00000 -0.00017 -0.00017 2.12149 D66 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D67 -2.02127 0.00001 0.00000 0.00030 0.00030 -2.02097 D68 -2.14025 -0.00001 0.00000 -0.00047 -0.00047 -2.14072 D69 2.02127 -0.00001 0.00000 -0.00030 -0.00030 2.02097 D70 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D71 -1.89075 0.00001 0.00000 0.00157 0.00157 -1.88917 D72 2.27763 0.00000 0.00000 0.00149 0.00149 2.27912 D73 0.19937 0.00000 0.00000 0.00165 0.00165 0.20101 D74 1.89074 -0.00001 0.00000 -0.00157 -0.00157 1.88917 D75 -0.19937 0.00000 0.00000 -0.00164 -0.00164 -0.20101 D76 -2.27763 0.00000 0.00000 -0.00149 -0.00149 -2.27912 D77 -0.33297 0.00000 0.00000 -0.00275 -0.00274 -0.33572 D78 -2.40278 0.00002 0.00000 -0.00227 -0.00227 -2.40505 D79 1.78177 -0.00004 0.00000 -0.00315 -0.00315 1.77861 D80 0.33297 0.00000 0.00000 0.00274 0.00274 0.33572 D81 2.40278 -0.00002 0.00000 0.00227 0.00227 2.40505 D82 -1.78177 0.00004 0.00000 0.00315 0.00315 -1.77861 Item Value Threshold Converged? 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6,0.00000006,-0.00021176,0.00009517,0.00000002,0.00002522,0.00006065,- 0.00000002,0.00011661|||@ The most important thing in communication is to hear what isn't being said. -- Peter F. Drucker Job cpu time: 0 days 0 hours 9 minutes 31.0 seconds. File lengths (MBytes): RWF= 101 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 20 16:20:57 2018.